Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11944. 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 16-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Ald er Cycloaddition\cyclohex_mal_exo_opt_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 1.96715 -0.7534 -1.23091 C 1.86817 0.65711 -0.83803 C 2.42882 0.85608 0.45544 C 1.92934 0.12693 1.53929 C 1.12492 -0.93163 1.20069 C 0.93564 -1.38132 -0.29469 H 1.68877 -0.92942 -2.24895 H 2.36096 1.31832 -1.51985 H 3.21138 1.57129 0.60023 H 2.16577 0.36878 2.55443 H 0.47347 -1.3972 1.91044 H -0.0347 -1.05033 -0.60095 H 0.99776 -2.44691 -0.36925 H 2.96382 -1.11622 -1.08977 C -1.47416 0.21482 -1.21095 C -0.36164 1.0705 -0.57958 C -0.4681 0.77986 0.76162 C -1.80217 0.0756 0.99261 O -2.49261 -0.15747 -0.24464 H -0.50477 2.07895 -0.90735 H -0.35446 1.685 1.32084 O -2.22578 -0.28815 2.12036 O -1.51359 -0.10056 -2.42855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4675 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.528 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.07 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4237 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.2825 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3985 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.372 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(5,17) 2.379 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.07 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.539 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4524 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.3765 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.07 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.5261 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.07 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4359 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 100.6851 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 113.2826 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.6965 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.8599 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 114.12 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 108.1834 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5472 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 113.0968 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 105.6807 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.1312 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 104.8637 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 114.2143 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 119.3792 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.2889 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.3202 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 114.8604 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 122.5816 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 122.5541 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.7197 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 121.9371 calculate D2E/DX2 analytically ! ! A21 A(4,5,17) 83.286 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 115.6545 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 87.1132 calculate D2E/DX2 analytically ! ! A24 A(11,5,17) 91.5906 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 112.5671 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.0418 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.1086 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 107.0257 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 110.1187 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 109.9233 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 112.1149 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 123.9824 calculate D2E/DX2 analytically ! ! A33 A(19,15,23) 123.8844 calculate D2E/DX2 analytically ! ! A34 A(2,16,15) 123.9904 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 98.4908 calculate D2E/DX2 analytically ! ! A36 A(2,16,20) 105.4677 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 103.0869 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 107.5566 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 119.1522 calculate D2E/DX2 analytically ! ! A40 A(5,17,16) 106.2566 calculate D2E/DX2 analytically ! ! A41 A(5,17,18) 103.0279 calculate D2E/DX2 analytically ! ! A42 A(5,17,21) 116.1674 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 108.2115 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 108.809 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 113.835 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 111.3964 calculate D2E/DX2 analytically ! ! A47 A(17,18,22) 124.2836 calculate D2E/DX2 analytically ! ! A48 A(19,18,22) 124.292 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 101.2148 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 71.0734 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -167.5174 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -41.8662 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) -171.6972 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -50.288 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 75.3633 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -49.9797 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 71.4295 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,16) -162.9193 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -49.2508 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 68.7083 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,13) -171.8111 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -168.9753 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -51.0161 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,13) 68.4645 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) 69.3392 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) -172.7016 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,13) -53.2211 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -57.223 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 124.0156 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 178.4744 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -0.287 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 56.2371 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) -122.5243 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) -20.7369 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) 91.3973 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,20) -145.0744 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,15) -137.5878 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,17) -25.4536 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,20) 98.0747 calculate D2E/DX2 analytically ! ! D31 D(8,2,16,15) 104.2231 calculate D2E/DX2 analytically ! ! D32 D(8,2,16,17) -143.6428 calculate D2E/DX2 analytically ! ! D33 D(8,2,16,20) -20.1144 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) 13.3789 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -167.3214 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) -167.8601 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) 11.4396 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 7.1682 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -162.9068 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,17) -75.2248 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -172.1318 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 17.7933 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,17) 105.4753 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 13.6128 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -104.9437 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,13) 135.6031 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) -175.7256 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 65.7179 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,13) -53.7353 calculate D2E/DX2 analytically ! ! D50 D(17,5,6,1) 93.8955 calculate D2E/DX2 analytically ! ! D51 D(17,5,6,12) -24.661 calculate D2E/DX2 analytically ! ! D52 D(17,5,6,13) -144.1142 calculate D2E/DX2 analytically ! ! D53 D(4,5,17,16) 93.9058 calculate D2E/DX2 analytically ! ! D54 D(4,5,17,18) -152.4152 calculate D2E/DX2 analytically ! ! D55 D(4,5,17,21) -27.257 calculate D2E/DX2 analytically ! ! D56 D(6,5,17,16) -28.5063 calculate D2E/DX2 analytically ! ! D57 D(6,5,17,18) 85.1728 calculate D2E/DX2 analytically ! ! D58 D(6,5,17,21) -149.6691 calculate D2E/DX2 analytically ! ! D59 D(11,5,17,16) -144.1173 calculate D2E/DX2 analytically ! ! D60 D(11,5,17,18) -30.4383 calculate D2E/DX2 analytically ! ! D61 D(11,5,17,21) 94.7199 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,2) 130.9525 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) 21.1018 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -105.6325 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,2) -50.5539 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) -160.4047 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,20) 72.8611 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) -17.9419 calculate D2E/DX2 analytically ! ! D69 D(23,15,19,18) 163.5628 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,5) -32.037 calculate D2E/DX2 analytically ! ! D71 D(2,16,17,18) -142.1049 calculate D2E/DX2 analytically ! ! D72 D(2,16,17,21) 93.7374 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,5) 95.9168 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) -14.1511 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -138.3088 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,5) -145.1181 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 104.8141 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) -19.3436 calculate D2E/DX2 analytically ! ! D79 D(5,17,18,19) -108.1113 calculate D2E/DX2 analytically ! ! D80 D(5,17,18,22) 70.0306 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 4.1365 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) -177.7215 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 125.2283 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,22) -56.6298 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) 8.6619 calculate D2E/DX2 analytically ! ! D86 D(22,18,19,15) -169.4798 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.967155 -0.753403 -1.230906 2 6 0 1.868173 0.657112 -0.838033 3 6 0 2.428821 0.856082 0.455435 4 6 0 1.929339 0.126928 1.539287 5 6 0 1.124924 -0.931631 1.200688 6 6 0 0.935636 -1.381319 -0.294689 7 1 0 1.688770 -0.929416 -2.248954 8 1 0 2.360957 1.318318 -1.519847 9 1 0 3.211385 1.571295 0.600227 10 1 0 2.165767 0.368776 2.554428 11 1 0 0.473467 -1.397201 1.910439 12 1 0 -0.034702 -1.050334 -0.600945 13 1 0 0.997755 -2.446910 -0.369246 14 1 0 2.963821 -1.116221 -1.089772 15 6 0 -1.474162 0.214818 -1.210951 16 6 0 -0.361638 1.070498 -0.579584 17 6 0 -0.468101 0.779862 0.761625 18 6 0 -1.802171 0.075599 0.992608 19 8 0 -2.492611 -0.157475 -0.244642 20 1 0 -0.504775 2.078954 -0.907348 21 1 0 -0.354463 1.684997 1.320835 22 8 0 -2.225778 -0.288153 2.120355 23 8 0 -1.513590 -0.100564 -2.428551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467548 0.000000 3 C 2.376410 1.423719 0.000000 4 C 2.906954 2.436490 1.398529 0.000000 5 C 2.579489 2.689406 2.334838 1.371962 0.000000 6 C 1.528010 2.306523 2.792535 2.574048 1.572959 7 H 1.070000 2.130717 3.324064 3.940115 3.495419 8 H 2.128519 1.070000 2.029780 3.311194 3.740502 9 H 3.210199 2.169917 1.070000 2.147480 3.313383 10 H 3.953161 3.417673 2.170814 1.070000 2.146399 11 H 3.537461 3.703985 3.319297 2.140161 1.070000 12 H 2.119539 2.567589 3.289271 3.134325 2.145857 13 H 2.133110 3.257658 3.692940 3.336913 2.185620 14 H 1.070000 2.099649 2.562005 3.086669 2.943098 15 C 3.574984 3.392033 4.292008 4.376682 3.726337 16 C 3.028879 2.282485 2.983940 3.260140 3.063944 17 C 3.500221 2.834104 2.914055 2.603613 2.379015 18 C 4.454108 4.142563 4.335782 3.771692 3.102530 19 O 4.606230 4.475723 5.073253 4.776707 3.971757 20 H 3.773243 2.767186 3.458117 3.965014 4.020367 21 H 4.224581 3.264562 3.030294 2.773274 3.008282 22 O 5.387772 5.138678 5.074103 4.216032 3.533702 23 O 3.738467 3.813153 4.977464 5.258255 4.563310 6 7 8 9 10 6 C 0.000000 7 H 2.142564 0.000000 8 H 3.289467 2.456774 0.000000 9 H 3.833776 4.085308 2.298247 0.000000 10 H 3.562797 4.998530 4.188012 2.521560 0.000000 11 H 2.253096 4.358479 4.764822 4.245565 2.529285 12 H 1.070000 2.387657 3.492001 4.341985 4.100283 13 H 1.070000 2.512685 4.166430 4.688923 4.223767 14 H 2.194532 1.733307 2.544678 3.184356 4.015259 15 C 3.032213 3.520065 4.002657 5.203339 5.239357 16 C 2.788457 3.315211 2.891026 3.795951 4.086836 17 C 2.785136 4.078885 3.674046 3.767098 3.212538 18 C 3.357876 4.868721 5.018806 5.246600 4.274315 19 O 3.640492 4.700756 5.230797 6.019802 5.460057 20 H 3.797845 3.957503 3.027563 4.042318 4.694720 21 H 3.698185 4.873741 3.946825 3.639708 3.099314 22 O 4.125771 5.901335 6.072063 5.943995 4.461574 23 O 3.491763 3.312757 4.225054 5.856107 6.211926 11 12 13 14 15 11 H 0.000000 12 H 2.585654 0.000000 13 H 2.563929 1.752163 0.000000 14 H 3.909231 3.038821 2.480989 0.000000 15 C 4.016832 2.011159 3.728758 4.634872 0.000000 16 C 3.603770 2.145990 3.776817 4.012569 1.539000 17 C 2.635513 2.322509 3.720169 4.335999 2.285276 18 C 2.861832 2.632696 4.007154 5.335862 2.232184 19 O 3.870260 2.639217 4.176086 5.604114 1.452445 20 H 4.580451 3.179197 4.799019 4.719489 2.122943 21 H 3.245466 3.358203 4.664496 4.966775 3.134501 22 O 2.925743 3.575921 4.609719 6.158129 3.451885 23 O 4.945351 2.535609 4.006610 4.782373 1.258400 16 17 18 19 20 16 C 0.000000 17 C 1.376461 0.000000 18 C 2.353030 1.526133 0.000000 19 O 2.482166 2.447409 1.435903 0.000000 20 H 1.070000 2.115290 3.050656 3.064684 0.000000 21 H 1.997312 1.070000 2.189465 3.227553 2.267729 22 O 3.551144 2.465001 1.258400 2.383587 4.210942 23 O 2.473269 3.470651 3.437826 2.393989 2.842897 21 22 23 21 H 0.000000 22 O 2.834497 0.000000 23 O 4.311578 4.608140 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967155 1.230906 0.753403 2 6 0 -1.868173 0.838033 -0.657112 3 6 0 -2.428821 -0.455435 -0.856082 4 6 0 -1.929339 -1.539287 -0.126928 5 6 0 -1.124924 -1.200688 0.931631 6 6 0 -0.935636 0.294689 1.381319 7 1 0 -1.688770 2.248954 0.929416 8 1 0 -2.360957 1.519847 -1.318318 9 1 0 -3.211385 -0.600227 -1.571295 10 1 0 -2.165767 -2.554428 -0.368776 11 1 0 -0.473467 -1.910439 1.397201 12 1 0 0.034702 0.600945 1.050334 13 1 0 -0.997755 0.369246 2.446910 14 1 0 -2.963821 1.089772 1.116221 15 6 0 1.474162 1.210951 -0.214818 16 6 0 0.361638 0.579584 -1.070498 17 6 0 0.468101 -0.761625 -0.779862 18 6 0 1.802171 -0.992608 -0.075599 19 8 0 2.492611 0.244642 0.157475 20 1 0 0.504775 0.907348 -2.078954 21 1 0 0.354463 -1.320835 -1.684997 22 8 0 2.225778 -2.120355 0.288153 23 8 0 1.513590 2.428551 0.100564 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2433239 0.7801240 0.5924867 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 462.0323448197 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.936716229951E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0020 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.79D-03 Max=3.30D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.94D-04 Max=7.78D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.36D-04 Max=2.02D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.27D-05 Max=5.70D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.19D-06 Max=1.20D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.16D-06 Max=3.32D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.91D-07 Max=8.27D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 57 RMS=9.56D-08 Max=1.60D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 20 RMS=2.17D-08 Max=3.35D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.03D-09 Max=4.17D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.53541 -1.46354 -1.41129 -1.35782 -1.25549 Alpha occ. eigenvalues -- -1.21043 -1.15464 -0.95194 -0.89138 -0.86703 Alpha occ. eigenvalues -- -0.82285 -0.81054 -0.69009 -0.67124 -0.66682 Alpha occ. eigenvalues -- -0.64358 -0.62419 -0.59627 -0.57483 -0.55637 Alpha occ. eigenvalues -- -0.55251 -0.53842 -0.53120 -0.52507 -0.51912 Alpha occ. eigenvalues -- -0.49171 -0.47996 -0.45934 -0.44525 -0.43167 Alpha occ. eigenvalues -- -0.42578 -0.42246 -0.37376 -0.33483 Alpha virt. eigenvalues -- -0.05633 -0.02857 0.01815 0.03030 0.04337 Alpha virt. eigenvalues -- 0.04926 0.09015 0.10256 0.10718 0.12050 Alpha virt. eigenvalues -- 0.13399 0.13908 0.14029 0.14249 0.14525 Alpha virt. eigenvalues -- 0.15133 0.15295 0.15791 0.16032 0.16509 Alpha virt. eigenvalues -- 0.16703 0.17003 0.17746 0.17877 0.18393 Alpha virt. eigenvalues -- 0.19008 0.21212 0.21698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134108 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.097155 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.148913 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.128804 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.038364 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141351 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.893813 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893765 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865697 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851812 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854687 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900318 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900575 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.899793 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.725057 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.146355 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.251381 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.697501 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.213225 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.832964 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.847107 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.272329 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264928 Mulliken charges: 1 1 C -0.134108 2 C -0.097155 3 C -0.148913 4 C -0.128804 5 C -0.038364 6 C -0.141351 7 H 0.106187 8 H 0.106235 9 H 0.134303 10 H 0.148188 11 H 0.145313 12 H 0.099682 13 H 0.099425 14 H 0.100207 15 C 0.274943 16 C -0.146355 17 C -0.251381 18 C 0.302499 19 O -0.213225 20 H 0.167036 21 H 0.152893 22 O -0.272329 23 O -0.264928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.072287 2 C 0.009080 3 C -0.014610 4 C 0.019384 5 C 0.106949 6 C 0.057756 15 C 0.274943 16 C 0.020680 17 C -0.098487 18 C 0.302499 19 O -0.213225 22 O -0.272329 23 O -0.264928 APT charges: 1 1 C -0.134108 2 C -0.097155 3 C -0.148913 4 C -0.128804 5 C -0.038364 6 C -0.141351 7 H 0.106187 8 H 0.106235 9 H 0.134303 10 H 0.148188 11 H 0.145313 12 H 0.099682 13 H 0.099425 14 H 0.100207 15 C 0.274943 16 C -0.146355 17 C -0.251381 18 C 0.302499 19 O -0.213225 20 H 0.167036 21 H 0.152893 22 O -0.272329 23 O -0.264928 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072287 2 C 0.009080 3 C -0.014610 4 C 0.019384 5 C 0.106949 6 C 0.057756 15 C 0.274943 16 C 0.020680 17 C -0.098487 18 C 0.302499 19 O -0.213225 22 O -0.272329 23 O -0.264928 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7574 Y= -0.7252 Z= -1.6027 Tot= 5.0722 N-N= 4.620323448197D+02 E-N=-8.264573962215D+02 KE=-4.684631673766D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.961 -1.927 116.092 8.997 -11.160 57.270 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 -0.060125971 -0.003725824 0.025869984 2 6 0.053258885 0.023090728 0.030199190 3 6 -0.023445117 0.005222743 -0.010248643 4 6 0.007086732 -0.017176104 -0.026082475 5 6 -0.034403052 0.008869083 -0.054869577 6 6 0.046757251 0.000161174 0.055722730 7 1 -0.010418260 -0.005808519 -0.035549900 8 1 -0.008932877 0.025621918 -0.028406369 9 1 0.007370112 0.023383099 0.004606496 10 1 0.004268384 0.005683865 0.019174112 11 1 -0.006445300 -0.017261491 0.014041421 12 1 -0.028711198 -0.007462137 -0.010063923 13 1 0.001131251 -0.035428147 0.002874729 14 1 0.032992442 -0.014376673 0.006956764 15 6 0.002331241 -0.008344016 -0.080591280 16 6 -0.033432081 -0.026512808 -0.014843303 17 6 -0.048697241 0.003868294 0.015948443 18 6 0.004586659 -0.027152817 0.061179557 19 8 0.061165622 0.012861299 0.004359047 20 1 0.027320976 0.021582910 -0.019904071 21 1 0.019672733 0.004550056 0.039063906 22 8 0.007102310 0.017697552 -0.080335539 23 8 -0.020433503 0.010655813 0.080898701 ------------------------------------------------------------------- Cartesian Forces: Max 0.080898701 RMS 0.030711732 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080306155 RMS 0.016548361 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06602 0.00373 0.00431 0.00636 0.00729 Eigenvalues --- 0.00871 0.01037 0.01320 0.01820 0.01860 Eigenvalues --- 0.02042 0.02160 0.02371 0.02605 0.02842 Eigenvalues --- 0.03024 0.03449 0.03609 0.03805 0.04085 Eigenvalues --- 0.04231 0.04272 0.04458 0.04967 0.05260 Eigenvalues --- 0.05444 0.06187 0.06255 0.06803 0.08213 Eigenvalues --- 0.09313 0.10476 0.10799 0.11410 0.12333 Eigenvalues --- 0.12460 0.14902 0.15596 0.16848 0.21345 Eigenvalues --- 0.23430 0.24601 0.29265 0.31811 0.34118 Eigenvalues --- 0.37239 0.39568 0.39776 0.40206 0.40248 Eigenvalues --- 0.40527 0.40585 0.40687 0.41046 0.41626 Eigenvalues --- 0.44709 0.45845 0.50716 0.52832 0.62632 Eigenvalues --- 0.69199 0.94759 0.95571 Eigenvectors required to have negative eigenvalues: R7 R14 R5 D77 R20 1 0.71152 0.43234 -0.13205 0.12871 -0.11567 R8 D44 D19 D38 D64 1 0.10962 0.10610 0.10133 -0.10110 -0.09907 RFO step: Lambda0=4.839524742D-05 Lambda=-1.05815776D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.04669385 RMS(Int)= 0.00135421 Iteration 2 RMS(Cart)= 0.00147305 RMS(Int)= 0.00042506 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00042506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77326 0.04311 0.00000 0.03602 0.03590 2.80916 R2 2.88752 0.01234 0.00000 -0.00026 -0.00058 2.88694 R3 2.02201 0.03749 0.00000 0.04246 0.04246 2.06447 R4 2.02201 0.03652 0.00000 0.04418 0.04418 2.06619 R5 2.69044 -0.01067 0.00000 -0.02270 -0.02255 2.66789 R6 2.02201 0.02982 0.00000 0.03220 0.03220 2.05421 R7 4.31327 -0.00899 0.00000 -0.04443 -0.04520 4.26807 R8 2.64284 0.01471 0.00000 0.01155 0.01197 2.65481 R9 2.02201 0.02164 0.00000 0.02570 0.02570 2.04771 R10 2.59263 0.01592 0.00000 0.00807 0.00820 2.60083 R11 2.02201 0.02042 0.00000 0.02611 0.02611 2.04812 R12 2.97246 -0.03468 0.00000 -0.08228 -0.08263 2.88983 R13 2.02201 0.02075 0.00000 0.02863 0.02863 2.05064 R14 4.49569 0.00052 0.00000 -0.00074 0.00004 4.49573 R15 2.02201 0.02661 0.00000 0.04266 0.04266 2.06467 R16 2.02201 0.03515 0.00000 0.04385 0.04385 2.06585 R17 2.90829 -0.01327 0.00000 -0.02855 -0.02879 2.87950 R18 2.74472 -0.03848 0.00000 -0.05185 -0.05183 2.69289 R19 2.37803 -0.08031 0.00000 -0.04966 -0.04966 2.32837 R20 2.60113 0.04662 0.00000 0.03853 0.03854 2.63967 R21 2.02201 0.02278 0.00000 0.02528 0.02528 2.04729 R22 2.88397 -0.02883 0.00000 -0.04445 -0.04433 2.83965 R23 2.02201 0.02635 0.00000 0.02796 0.02796 2.04997 R24 2.71346 -0.02840 0.00000 -0.03092 -0.03076 2.68271 R25 2.37803 -0.07950 0.00000 -0.04867 -0.04867 2.32936 A1 1.75729 0.01449 0.00000 0.04621 0.04590 1.80319 A2 1.97715 0.00201 0.00000 0.00215 0.00213 1.97929 A3 1.93202 -0.00947 0.00000 -0.02838 -0.02819 1.90383 A4 1.91742 -0.00394 0.00000 -0.00585 -0.00616 1.91125 A5 1.99177 -0.00622 0.00000 -0.02065 -0.02027 1.97150 A6 1.88816 0.00332 0.00000 0.00734 0.00714 1.89530 A7 1.92941 -0.00389 0.00000 0.00901 0.00844 1.93785 A8 1.97391 0.01411 0.00000 0.03508 0.03393 2.00784 A9 1.84448 -0.00183 0.00000 -0.00843 -0.00825 1.83623 A10 1.88725 0.00727 0.00000 0.03624 0.03491 1.92216 A11 1.83022 -0.00496 0.00000 -0.03179 -0.03241 1.79781 A12 1.99342 -0.01244 0.00000 -0.04531 -0.04436 1.94905 A13 2.08356 -0.00800 0.00000 -0.01622 -0.01648 2.06708 A14 2.09944 0.00335 0.00000 0.01106 0.01120 2.11063 A15 2.09998 0.00470 0.00000 0.00523 0.00534 2.10533 A16 2.00469 0.01184 0.00000 0.02716 0.02703 2.03173 A17 2.13945 -0.00669 0.00000 -0.01606 -0.01602 2.12343 A18 2.13897 -0.00515 0.00000 -0.01099 -0.01095 2.12803 A19 2.12441 0.00485 0.00000 0.01225 0.01256 2.13697 A20 2.12820 0.00277 0.00000 0.00108 0.00158 2.12978 A21 1.45361 -0.02125 0.00000 -0.05008 -0.05016 1.40346 A22 2.01855 -0.00641 0.00000 -0.00927 -0.01043 2.00812 A23 1.52041 0.02510 0.00000 0.04945 0.04982 1.57023 A24 1.59856 0.00544 0.00000 0.02978 0.02982 1.62838 A25 1.96467 -0.00226 0.00000 -0.00425 -0.00520 1.95947 A26 1.88568 -0.00146 0.00000 -0.00178 -0.00136 1.88433 A27 1.90430 0.00803 0.00000 0.01633 0.01644 1.92074 A28 1.86795 0.00033 0.00000 0.00090 0.00099 1.86894 A29 1.92193 -0.00050 0.00000 0.00599 0.00638 1.92832 A30 1.91852 -0.00451 0.00000 -0.01845 -0.01855 1.89997 A31 1.95677 -0.01509 0.00000 -0.02615 -0.02635 1.93043 A32 2.16390 0.03689 0.00000 0.08525 0.08526 2.24916 A33 2.16219 -0.02168 0.00000 -0.05861 -0.05861 2.10358 A34 2.16404 0.00735 0.00000 -0.00572 -0.00549 2.15855 A35 1.71899 -0.00180 0.00000 0.00898 0.00846 1.72745 A36 1.84076 -0.01503 0.00000 -0.06045 -0.06003 1.78073 A37 1.79921 -0.00371 0.00000 0.00666 0.00662 1.80583 A38 1.87722 0.00454 0.00000 0.02810 0.02686 1.90407 A39 2.07960 0.01083 0.00000 0.02699 0.02673 2.10633 A40 1.85453 -0.00706 0.00000 -0.01703 -0.01657 1.83795 A41 1.79818 -0.00130 0.00000 -0.02355 -0.02390 1.77428 A42 2.02750 -0.00812 0.00000 -0.04451 -0.04400 1.98350 A43 1.88865 -0.00472 0.00000 -0.00134 -0.00214 1.88651 A44 1.89907 0.01360 0.00000 0.04973 0.04878 1.94786 A45 1.98680 0.00593 0.00000 0.03218 0.03092 2.01772 A46 1.94423 -0.01149 0.00000 -0.02312 -0.02280 1.92143 A47 2.16916 0.03212 0.00000 0.08121 0.08105 2.25021 A48 2.16930 -0.02063 0.00000 -0.05817 -0.05833 2.11097 A49 1.76653 0.03512 0.00000 0.05018 0.05056 1.81709 D1 1.24046 -0.01109 0.00000 -0.04852 -0.04929 1.19117 D2 -2.92373 0.00535 0.00000 0.02945 0.02938 -2.89435 D3 -0.73070 -0.00256 0.00000 -0.01125 -0.01120 -0.74190 D4 -2.99668 -0.00642 0.00000 -0.02759 -0.02804 -3.02473 D5 -0.87769 0.01002 0.00000 0.05037 0.05063 -0.82706 D6 1.31534 0.00212 0.00000 0.00967 0.01005 1.32539 D7 -0.87231 -0.00768 0.00000 -0.03750 -0.03787 -0.91019 D8 1.24668 0.00876 0.00000 0.04046 0.04080 1.28748 D9 -2.84348 0.00085 0.00000 -0.00024 0.00022 -2.84325 D10 -0.85959 0.01090 0.00000 0.03985 0.04024 -0.81935 D11 1.19919 0.00903 0.00000 0.03730 0.03754 1.23673 D12 -2.99867 0.00733 0.00000 0.02340 0.02376 -2.97491 D13 -2.94917 0.00268 0.00000 0.01567 0.01581 -2.93336 D14 -0.89040 0.00082 0.00000 0.01313 0.01311 -0.87729 D15 1.19493 -0.00088 0.00000 -0.00078 -0.00067 1.19426 D16 1.21020 0.00567 0.00000 0.02498 0.02500 1.23519 D17 -3.01421 0.00381 0.00000 0.02243 0.02230 -2.99192 D18 -0.92888 0.00211 0.00000 0.00853 0.00851 -0.92037 D19 -0.99873 0.01912 0.00000 0.06817 0.06803 -0.93070 D20 2.16448 0.01651 0.00000 0.06458 0.06461 2.22909 D21 3.11497 -0.00092 0.00000 -0.00615 -0.00702 3.10795 D22 -0.00501 -0.00353 0.00000 -0.00974 -0.01045 -0.01546 D23 0.98152 0.01265 0.00000 0.04581 0.04542 1.02694 D24 -2.13845 0.01004 0.00000 0.04222 0.04199 -2.09647 D25 -0.36193 -0.01105 0.00000 -0.03936 -0.03904 -0.40096 D26 1.59518 -0.01403 0.00000 -0.02624 -0.02629 1.56889 D27 -2.53203 -0.00835 0.00000 -0.01462 -0.01482 -2.54684 D28 -2.40136 -0.00364 0.00000 -0.03155 -0.03099 -2.43236 D29 -0.44425 -0.00662 0.00000 -0.01842 -0.01825 -0.46250 D30 1.71173 -0.00094 0.00000 -0.00680 -0.00678 1.70495 D31 1.81904 -0.00256 0.00000 -0.03057 -0.03045 1.78858 D32 -2.50704 -0.00554 0.00000 -0.01745 -0.01771 -2.52475 D33 -0.35106 0.00015 0.00000 -0.00583 -0.00624 -0.35730 D34 0.23351 -0.00189 0.00000 -0.02135 -0.02173 0.21177 D35 -2.92031 -0.00198 0.00000 -0.01196 -0.01217 -2.93248 D36 -2.92971 0.00070 0.00000 -0.01769 -0.01824 -2.94795 D37 0.19966 0.00061 0.00000 -0.00830 -0.00867 0.19099 D38 0.12511 0.00676 0.00000 0.01570 0.01571 0.14082 D39 -2.84326 -0.00131 0.00000 -0.01251 -0.01244 -2.85570 D40 -1.31292 -0.00861 0.00000 -0.00879 -0.00881 -1.32173 D41 -3.00427 0.00686 0.00000 0.00636 0.00615 -2.99811 D42 0.31055 -0.00121 0.00000 -0.02185 -0.02200 0.28855 D43 1.84089 -0.00851 0.00000 -0.01814 -0.01837 1.82253 D44 0.23759 -0.00852 0.00000 -0.02775 -0.02768 0.20991 D45 -1.83161 -0.00564 0.00000 -0.02370 -0.02367 -1.85528 D46 2.36672 -0.00013 0.00000 -0.00539 -0.00549 2.36123 D47 -3.06699 -0.00014 0.00000 -0.00040 -0.00040 -3.06739 D48 1.14699 0.00274 0.00000 0.00365 0.00361 1.15060 D49 -0.93786 0.00825 0.00000 0.02196 0.02178 -0.91608 D50 1.63879 -0.01853 0.00000 -0.05763 -0.05710 1.58168 D51 -0.43042 -0.01565 0.00000 -0.05358 -0.05309 -0.48351 D52 -2.51527 -0.01014 0.00000 -0.03528 -0.03492 -2.55018 D53 1.63897 0.00034 0.00000 0.00302 0.00261 1.64158 D54 -2.66015 -0.00812 0.00000 -0.01484 -0.01528 -2.67542 D55 -0.47572 -0.00664 0.00000 -0.01966 -0.01985 -0.49557 D56 -0.49753 -0.00314 0.00000 -0.00769 -0.00700 -0.50453 D57 1.48655 -0.01160 0.00000 -0.02555 -0.02489 1.46165 D58 -2.61222 -0.01012 0.00000 -0.03037 -0.02947 -2.64169 D59 -2.51532 0.00334 0.00000 0.00253 0.00192 -2.51340 D60 -0.53125 -0.00512 0.00000 -0.01533 -0.01596 -0.54721 D61 1.65317 -0.00364 0.00000 -0.02015 -0.02054 1.63263 D62 2.28555 -0.00690 0.00000 -0.00977 -0.01002 2.27553 D63 0.36830 -0.00519 0.00000 -0.02398 -0.02362 0.34468 D64 -1.84363 -0.01818 0.00000 -0.07422 -0.07462 -1.91825 D65 -0.88233 -0.00238 0.00000 0.00925 0.00943 -0.87291 D66 -2.79959 -0.00067 0.00000 -0.00496 -0.00417 -2.80376 D67 1.27167 -0.01366 0.00000 -0.05520 -0.05517 1.21649 D68 -0.31315 -0.00466 0.00000 0.00435 0.00399 -0.30915 D69 2.85471 -0.01021 0.00000 -0.01719 -0.01609 2.83863 D70 -0.55915 -0.00930 0.00000 -0.01560 -0.01561 -0.57476 D71 -2.48020 -0.00256 0.00000 0.01955 0.01965 -2.46055 D72 1.63603 -0.01540 0.00000 -0.05042 -0.05085 1.58518 D73 1.67406 -0.00339 0.00000 -0.01568 -0.01556 1.65850 D74 -0.24698 0.00335 0.00000 0.01946 0.01970 -0.22729 D75 -2.41394 -0.00950 0.00000 -0.05051 -0.05080 -2.46475 D76 -2.53279 0.00581 0.00000 0.04092 0.04133 -2.49146 D77 1.82935 0.01255 0.00000 0.07606 0.07659 1.90594 D78 -0.33761 -0.00030 0.00000 0.00609 0.00609 -0.33152 D79 -1.88690 0.00526 0.00000 0.01082 0.01047 -1.87643 D80 1.22227 0.00483 0.00000 0.00669 0.00629 1.22856 D81 0.07220 -0.00506 0.00000 -0.01939 -0.01923 0.05297 D82 -3.10183 -0.00548 0.00000 -0.02352 -0.02340 -3.12523 D83 2.18565 0.01273 0.00000 0.06386 0.06431 2.24996 D84 -0.98838 0.01231 0.00000 0.05972 0.06014 -0.92824 D85 0.15118 0.00580 0.00000 0.00941 0.00983 0.16101 D86 -2.95798 0.00506 0.00000 0.01046 0.01060 -2.94738 Item Value Threshold Converged? Maximum Force 0.080306 0.000450 NO RMS Force 0.016548 0.000300 NO Maximum Displacement 0.168778 0.001800 NO RMS Displacement 0.046810 0.001200 NO Predicted change in Energy=-5.511761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.944558 -0.766072 -1.217014 2 6 0 1.864524 0.672212 -0.849936 3 6 0 2.391642 0.895841 0.440518 4 6 0 1.892607 0.131771 1.508604 5 6 0 1.113628 -0.952464 1.174197 6 6 0 0.944840 -1.427122 -0.269675 7 1 0 1.654862 -0.966798 -2.251072 8 1 0 2.319002 1.355089 -1.563230 9 1 0 3.151026 1.650269 0.608924 10 1 0 2.112740 0.383179 2.539620 11 1 0 0.474154 -1.446842 1.898227 12 1 0 -0.060475 -1.139648 -0.586569 13 1 0 1.036201 -2.514941 -0.327930 14 1 0 2.969438 -1.116552 -1.067805 15 6 0 -1.442101 0.259090 -1.217580 16 6 0 -0.337943 1.092951 -0.579319 17 6 0 -0.451025 0.795964 0.780907 18 6 0 -1.758567 0.087571 0.996669 19 8 0 -2.416073 -0.111590 -0.245653 20 1 0 -0.417432 2.114720 -0.930576 21 1 0 -0.286277 1.673884 1.396451 22 8 0 -2.248728 -0.330571 2.047533 23 8 0 -1.566621 -0.089329 -2.392832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486543 0.000000 3 C 2.389404 1.411784 0.000000 4 C 2.870160 2.419830 1.404865 0.000000 5 C 2.538322 2.701949 2.363860 1.376301 0.000000 6 C 1.527702 2.364259 2.827325 2.547683 1.529233 7 H 1.092470 2.166447 3.355134 3.924098 3.467796 8 H 2.181604 1.087042 2.056986 3.333840 3.777729 9 H 3.260110 2.177144 1.083599 2.167690 3.353319 10 H 3.932094 3.410901 2.178724 1.083816 2.155585 11 H 3.511447 3.738438 3.360035 2.157739 1.085152 12 H 2.134754 2.656655 3.348283 3.133813 2.124582 13 H 2.161972 3.334149 3.749822 3.333373 2.168805 14 H 1.093379 2.113759 2.580429 3.058719 2.915053 15 C 3.538420 3.352552 4.225201 4.309127 3.704080 16 C 3.012047 2.258565 2.920540 3.202912 3.060326 17 C 3.488619 2.834913 2.864716 2.542304 2.379036 18 C 4.397981 4.108351 4.264603 3.687154 3.059852 19 O 4.515196 4.393520 4.959826 4.658473 3.896387 20 H 3.736309 2.700862 3.355065 3.901021 4.022665 21 H 4.214286 3.267346 2.947950 2.671746 2.984431 22 O 5.332032 5.130277 5.061582 4.201769 3.529150 23 O 3.764160 3.838389 4.966515 5.218845 4.544494 6 7 8 9 10 6 C 0.000000 7 H 2.154522 0.000000 8 H 3.361890 2.511049 0.000000 9 H 3.887097 4.155373 2.344707 0.000000 10 H 3.540242 4.998282 4.221438 2.532024 0.000000 11 H 2.218498 4.340645 4.820370 4.291858 2.538764 12 H 1.092576 2.396420 3.583223 4.418888 4.100600 13 H 1.093202 2.545184 4.260126 4.764363 4.216737 14 H 2.198286 1.775008 2.603367 3.240323 3.999580 15 C 3.072348 3.487418 3.932757 5.135008 5.173862 16 C 2.844675 3.317921 2.845374 3.727658 4.029567 17 C 2.827414 4.090842 3.671601 3.705967 3.136297 18 C 3.347586 4.828149 4.978580 5.166863 4.177930 19 O 3.609285 4.617965 5.129142 5.901444 5.339728 20 H 3.851911 3.941303 2.909529 3.914034 4.630580 21 H 3.729324 4.903636 3.955860 3.526444 2.954325 22 O 4.095211 5.841302 6.061618 5.928800 4.446796 23 O 3.550341 3.341856 4.227605 5.856016 6.171713 11 12 13 14 15 11 H 0.000000 12 H 2.560158 0.000000 13 H 2.532293 1.777927 0.000000 14 H 3.890100 3.067978 2.498061 0.000000 15 C 4.036148 2.064832 3.824749 4.623472 0.000000 16 C 3.639819 2.249786 3.868895 4.007404 1.523767 17 C 2.671056 2.401897 3.795188 4.333015 2.294432 18 C 2.855219 2.626067 4.042074 5.297735 2.243317 19 O 3.838298 2.592676 4.207263 5.539821 1.425015 20 H 4.634844 3.291909 4.889784 4.683037 2.139084 21 H 3.250994 3.449538 4.718971 4.945581 3.189158 22 O 2.946598 3.518742 4.604895 6.127997 3.414573 23 O 4.941739 2.575700 4.113647 4.835980 1.232119 16 17 18 19 20 16 C 0.000000 17 C 1.396855 0.000000 18 C 2.347914 1.502678 0.000000 19 O 2.425052 2.395599 1.419628 0.000000 20 H 1.083380 2.160885 3.101976 3.069225 0.000000 21 H 2.060054 1.084795 2.200875 3.228073 2.372045 22 O 3.546528 2.470861 1.232645 2.309687 4.266407 23 O 2.489229 3.478637 3.399538 2.309209 2.883862 21 22 23 21 H 0.000000 22 O 2.879749 0.000000 23 O 4.371140 4.498923 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940595 1.208463 0.785625 2 6 0 -1.860496 0.860252 -0.657338 3 6 0 -2.391475 -0.425453 -0.898499 4 6 0 -1.896447 -1.505151 -0.148270 5 6 0 -1.117340 -1.187618 0.940935 6 6 0 -0.944420 0.249289 1.434850 7 1 0 -1.647823 2.238849 1.000291 8 1 0 -2.312151 1.583974 -1.331055 9 1 0 -3.150745 -0.581438 -1.655708 10 1 0 -2.119605 -2.532042 -0.413516 11 1 0 -0.480564 -1.920157 1.426176 12 1 0 0.062129 0.566798 1.152418 13 1 0 -1.036520 0.293392 2.523272 14 1 0 -2.966236 1.057850 1.133268 15 6 0 1.446917 1.211955 -0.236708 16 6 0 0.341467 0.588299 -1.079856 17 6 0 0.450022 -0.776098 -0.800856 18 6 0 1.756279 -1.005362 -0.094336 19 8 0 2.417516 0.232128 0.121826 20 1 0 0.422925 0.952831 -2.096809 21 1 0 0.284086 -1.379416 -1.687001 22 8 0 2.242781 -2.063222 0.310218 23 8 0 1.574833 2.382081 0.127379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2533405 0.7866283 0.6068916 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.5464290392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004424 -0.000557 0.001455 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.388053835009E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-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 -0.045362967 0.001364845 0.015235610 2 6 0.047332748 0.009927440 0.014313431 3 6 -0.015882864 0.003312663 -0.002814884 4 6 0.010071323 -0.014394632 -0.016114268 5 6 -0.029722282 0.012306102 -0.029567821 6 6 0.032263429 -0.000721404 0.030639188 7 1 -0.004865423 -0.001990124 -0.018071483 8 1 -0.012933078 0.012538408 -0.018490368 9 1 -0.000778653 0.015331235 0.003669864 10 1 0.001528376 0.003345763 0.009718324 11 1 0.000162799 -0.010408828 0.009339869 12 1 -0.016499407 -0.009301054 -0.006396049 13 1 0.001912490 -0.018096571 0.001978645 14 1 0.016663898 -0.008156403 0.002910809 15 6 0.006665972 -0.000165445 -0.038347287 16 6 -0.026353095 -0.015843344 0.001913797 17 6 -0.032966173 0.020980695 -0.000122611 18 6 0.010358935 -0.017782370 0.025186637 19 8 0.028581117 0.001199924 0.002283431 20 1 0.025947896 0.009671998 -0.012310833 21 1 0.016545763 -0.005454017 0.026017512 22 8 -0.000966525 0.008040686 -0.031337463 23 8 -0.011704280 0.004294435 0.030365952 ------------------------------------------------------------------- Cartesian Forces: Max 0.047332748 RMS 0.017905372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029059285 RMS 0.008636338 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06609 0.00365 0.00433 0.00592 0.00715 Eigenvalues --- 0.00871 0.01036 0.01322 0.01813 0.01861 Eigenvalues --- 0.01989 0.02150 0.02346 0.02615 0.02834 Eigenvalues --- 0.03016 0.03450 0.03603 0.03781 0.04088 Eigenvalues --- 0.04227 0.04284 0.04463 0.04970 0.05238 Eigenvalues --- 0.05366 0.06184 0.06227 0.06814 0.08212 Eigenvalues --- 0.09297 0.10477 0.10800 0.11410 0.12316 Eigenvalues --- 0.12455 0.15013 0.15608 0.16805 0.21381 Eigenvalues --- 0.23437 0.24837 0.29352 0.31811 0.34112 Eigenvalues --- 0.37318 0.39564 0.39756 0.40217 0.40237 Eigenvalues --- 0.40514 0.40577 0.40686 0.41037 0.41628 Eigenvalues --- 0.44729 0.45785 0.50633 0.52811 0.62607 Eigenvalues --- 0.69060 0.94763 0.96399 Eigenvectors required to have negative eigenvalues: R7 R14 D77 R5 R20 1 -0.71012 -0.43114 -0.13339 0.13252 0.11568 R8 D44 D19 D38 D64 1 -0.11091 -0.10434 -0.10282 0.10191 0.10167 RFO step: Lambda0=2.797856774D-06 Lambda=-5.76814236D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.753 Iteration 1 RMS(Cart)= 0.05623437 RMS(Int)= 0.00181556 Iteration 2 RMS(Cart)= 0.00178286 RMS(Int)= 0.00080458 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00080457 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80916 0.02067 0.00000 0.01800 0.01788 2.82704 R2 2.88694 0.00464 0.00000 -0.00734 -0.00755 2.87939 R3 2.06447 0.01876 0.00000 0.02992 0.02992 2.09439 R4 2.06619 0.01863 0.00000 0.03366 0.03366 2.09985 R5 2.66789 -0.00502 0.00000 -0.01648 -0.01655 2.65134 R6 2.05421 0.01460 0.00000 0.01886 0.01886 2.07307 R7 4.26807 -0.00884 0.00000 -0.09700 -0.09791 4.17016 R8 2.65481 0.00686 0.00000 0.00645 0.00667 2.66148 R9 2.04771 0.01070 0.00000 0.01706 0.01706 2.06477 R10 2.60083 0.00703 0.00000 0.00436 0.00450 2.60533 R11 2.04812 0.01033 0.00000 0.01865 0.01865 2.06676 R12 2.88983 -0.01798 0.00000 -0.05153 -0.05162 2.83821 R13 2.05064 0.01088 0.00000 0.02045 0.02045 2.07109 R14 4.49573 0.00035 0.00000 -0.01028 -0.00935 4.48638 R15 2.06467 0.01459 0.00000 0.03596 0.03596 2.10063 R16 2.06585 0.01806 0.00000 0.03160 0.03160 2.09745 R17 2.87950 -0.00631 0.00000 -0.02809 -0.02830 2.85120 R18 2.69289 -0.01585 0.00000 -0.01821 -0.01867 2.67422 R19 2.32837 -0.02900 0.00000 -0.01763 -0.01763 2.31074 R20 2.63967 0.02300 0.00000 0.02148 0.02187 2.66154 R21 2.04729 0.01121 0.00000 0.01591 0.01591 2.06321 R22 2.83965 -0.01304 0.00000 -0.03023 -0.02983 2.80982 R23 2.04997 0.01286 0.00000 0.01465 0.01465 2.06461 R24 2.68271 -0.01130 0.00000 -0.01283 -0.01295 2.66976 R25 2.32936 -0.02906 0.00000 -0.01724 -0.01724 2.31212 A1 1.80319 0.00990 0.00000 0.05152 0.05103 1.85421 A2 1.97929 0.00116 0.00000 0.00042 0.00003 1.97932 A3 1.90383 -0.00647 0.00000 -0.02904 -0.02862 1.87521 A4 1.91125 -0.00223 0.00000 -0.00072 -0.00085 1.91041 A5 1.97150 -0.00416 0.00000 -0.02475 -0.02452 1.94699 A6 1.89530 0.00187 0.00000 0.00308 0.00283 1.89813 A7 1.93785 -0.00065 0.00000 0.02191 0.02054 1.95839 A8 2.00784 0.00829 0.00000 0.03335 0.03070 2.03854 A9 1.83623 -0.00131 0.00000 -0.01026 -0.00989 1.82634 A10 1.92216 0.00595 0.00000 0.05189 0.04897 1.97113 A11 1.79781 -0.00555 0.00000 -0.04429 -0.04468 1.75313 A12 1.94905 -0.00884 0.00000 -0.06569 -0.06417 1.88489 A13 2.06708 -0.00428 0.00000 -0.00984 -0.01053 2.05654 A14 2.11063 0.00217 0.00000 0.00807 0.00842 2.11905 A15 2.10533 0.00213 0.00000 0.00165 0.00196 2.10729 A16 2.03173 0.00710 0.00000 0.02536 0.02504 2.05677 A17 2.12343 -0.00404 0.00000 -0.01479 -0.01477 2.10866 A18 2.12803 -0.00306 0.00000 -0.01051 -0.01051 2.11751 A19 2.13697 0.00304 0.00000 0.00936 0.00932 2.14628 A20 2.12978 0.00140 0.00000 0.00420 0.00471 2.13449 A21 1.40346 -0.01290 0.00000 -0.04337 -0.04324 1.36022 A22 2.00812 -0.00369 0.00000 -0.00733 -0.00898 1.99914 A23 1.57023 0.01469 0.00000 0.04569 0.04580 1.61604 A24 1.62838 0.00507 0.00000 0.04780 0.04771 1.67609 A25 1.95947 -0.00189 0.00000 -0.00338 -0.00480 1.95467 A26 1.88433 -0.00062 0.00000 0.00642 0.00701 1.89134 A27 1.92074 0.00480 0.00000 0.01318 0.01336 1.93410 A28 1.86894 0.00025 0.00000 -0.00226 -0.00192 1.86701 A29 1.92832 0.00082 0.00000 0.00996 0.01041 1.93873 A30 1.89997 -0.00365 0.00000 -0.02550 -0.02568 1.87429 A31 1.93043 -0.00868 0.00000 -0.02090 -0.02112 1.90930 A32 2.24916 0.02168 0.00000 0.06896 0.06895 2.31810 A33 2.10358 -0.01299 0.00000 -0.04792 -0.04792 2.05566 A34 2.15855 0.00207 0.00000 -0.02566 -0.02596 2.13259 A35 1.72745 0.00022 0.00000 0.02766 0.02732 1.75477 A36 1.78073 -0.01147 0.00000 -0.08967 -0.08916 1.69157 A37 1.80583 -0.00059 0.00000 0.01447 0.01472 1.82055 A38 1.90407 0.00417 0.00000 0.04356 0.04023 1.94430 A39 2.10633 0.00644 0.00000 0.02984 0.02927 2.13560 A40 1.83795 -0.00417 0.00000 -0.02016 -0.01985 1.81811 A41 1.77428 -0.00300 0.00000 -0.03476 -0.03501 1.73926 A42 1.98350 -0.00739 0.00000 -0.07385 -0.07234 1.91116 A43 1.88651 -0.00191 0.00000 0.00096 -0.00043 1.88608 A44 1.94786 0.00959 0.00000 0.06793 0.06568 2.01353 A45 2.01772 0.00503 0.00000 0.04694 0.04308 2.06080 A46 1.92143 -0.00672 0.00000 -0.01746 -0.01679 1.90464 A47 2.25021 0.01962 0.00000 0.06725 0.06692 2.31713 A48 2.11097 -0.01290 0.00000 -0.04997 -0.05030 2.06067 A49 1.81709 0.01846 0.00000 0.03530 0.03506 1.85215 D1 1.19117 -0.00936 0.00000 -0.06793 -0.06926 1.12191 D2 -2.89435 0.00499 0.00000 0.04906 0.04868 -2.84567 D3 -0.74190 -0.00198 0.00000 -0.02098 -0.02122 -0.76312 D4 -3.02473 -0.00531 0.00000 -0.03661 -0.03736 -3.06208 D5 -0.82706 0.00903 0.00000 0.08038 0.08058 -0.74648 D6 1.32539 0.00206 0.00000 0.01034 0.01069 1.33608 D7 -0.91019 -0.00678 0.00000 -0.05315 -0.05377 -0.96395 D8 1.28748 0.00756 0.00000 0.06384 0.06417 1.35165 D9 -2.84325 0.00059 0.00000 -0.00620 -0.00572 -2.84898 D10 -0.81935 0.00867 0.00000 0.05981 0.06015 -0.75920 D11 1.23673 0.00748 0.00000 0.05914 0.05941 1.29614 D12 -2.97491 0.00543 0.00000 0.03967 0.04015 -2.93476 D13 -2.93336 0.00290 0.00000 0.03098 0.03088 -2.90248 D14 -0.87729 0.00171 0.00000 0.03031 0.03014 -0.84714 D15 1.19426 -0.00034 0.00000 0.01085 0.01089 1.20515 D16 1.23519 0.00489 0.00000 0.04414 0.04396 1.27915 D17 -2.99192 0.00370 0.00000 0.04347 0.04322 -2.94869 D18 -0.92037 0.00165 0.00000 0.02401 0.02397 -0.89640 D19 -0.93070 0.01366 0.00000 0.08473 0.08478 -0.84592 D20 2.22909 0.01247 0.00000 0.09225 0.09273 2.32182 D21 3.10795 -0.00147 0.00000 -0.01710 -0.01909 3.08886 D22 -0.01546 -0.00266 0.00000 -0.00958 -0.01113 -0.02659 D23 1.02694 0.00907 0.00000 0.05931 0.05860 1.08554 D24 -2.09647 0.00788 0.00000 0.06684 0.06656 -2.02991 D25 -0.40096 -0.00807 0.00000 -0.05459 -0.05402 -0.45498 D26 1.56889 -0.00772 0.00000 -0.02577 -0.02602 1.54287 D27 -2.54684 -0.00456 0.00000 -0.01367 -0.01493 -2.56178 D28 -2.43236 -0.00452 0.00000 -0.05632 -0.05505 -2.48741 D29 -0.46250 -0.00417 0.00000 -0.02750 -0.02705 -0.48955 D30 1.70495 -0.00101 0.00000 -0.01540 -0.01596 1.68899 D31 1.78858 -0.00413 0.00000 -0.06072 -0.06036 1.72822 D32 -2.52475 -0.00379 0.00000 -0.03191 -0.03235 -2.55710 D33 -0.35730 -0.00063 0.00000 -0.01980 -0.02127 -0.37857 D34 0.21177 -0.00307 0.00000 -0.04277 -0.04322 0.16855 D35 -2.93248 -0.00203 0.00000 -0.01702 -0.01712 -2.94959 D36 -2.94795 -0.00189 0.00000 -0.05020 -0.05105 -2.99900 D37 0.19099 -0.00085 0.00000 -0.02444 -0.02494 0.16604 D38 0.14082 0.00441 0.00000 0.03273 0.03303 0.17385 D39 -2.85570 -0.00178 0.00000 -0.02064 -0.02043 -2.87614 D40 -1.32173 -0.00414 0.00000 0.00826 0.00842 -1.31331 D41 -2.99811 0.00337 0.00000 0.00691 0.00679 -2.99132 D42 0.28855 -0.00282 0.00000 -0.04646 -0.04667 0.24188 D43 1.82253 -0.00518 0.00000 -0.01755 -0.01782 1.80471 D44 0.20991 -0.00639 0.00000 -0.04684 -0.04664 0.16326 D45 -1.85528 -0.00471 0.00000 -0.05134 -0.05126 -1.90654 D46 2.36123 -0.00092 0.00000 -0.02486 -0.02497 2.33625 D47 -3.06739 -0.00025 0.00000 0.00387 0.00396 -3.06343 D48 1.15060 0.00143 0.00000 -0.00063 -0.00065 1.14995 D49 -0.91608 0.00522 0.00000 0.02585 0.02563 -0.89044 D50 1.58168 -0.01263 0.00000 -0.07011 -0.06948 1.51220 D51 -0.48351 -0.01095 0.00000 -0.07460 -0.07409 -0.55760 D52 -2.55018 -0.00716 0.00000 -0.04813 -0.04781 -2.59799 D53 1.64158 -0.00023 0.00000 -0.01524 -0.01541 1.62617 D54 -2.67542 -0.00487 0.00000 -0.03430 -0.03464 -2.71006 D55 -0.49557 -0.00485 0.00000 -0.04146 -0.04123 -0.53680 D56 -0.50453 -0.00178 0.00000 -0.02035 -0.01939 -0.52392 D57 1.46165 -0.00642 0.00000 -0.03941 -0.03862 1.42303 D58 -2.64169 -0.00640 0.00000 -0.04657 -0.04520 -2.68689 D59 -2.51340 0.00084 0.00000 -0.01716 -0.01796 -2.53135 D60 -0.54721 -0.00380 0.00000 -0.03622 -0.03718 -0.58440 D61 1.63263 -0.00377 0.00000 -0.04338 -0.04377 1.58887 D62 2.27553 -0.00340 0.00000 -0.00562 -0.00582 2.26971 D63 0.34468 -0.00426 0.00000 -0.04029 -0.03950 0.30517 D64 -1.91825 -0.01419 0.00000 -0.11199 -0.11337 -2.03162 D65 -0.87291 0.00015 0.00000 0.01810 0.01838 -0.85452 D66 -2.80376 -0.00071 0.00000 -0.01658 -0.01529 -2.81906 D67 1.21649 -0.01064 0.00000 -0.08827 -0.08916 1.12733 D68 -0.30915 -0.00146 0.00000 0.02085 0.02030 -0.28886 D69 2.83863 -0.00482 0.00000 -0.00110 -0.00028 2.83834 D70 -0.57476 -0.00488 0.00000 -0.00429 -0.00423 -0.57899 D71 -2.46055 0.00104 0.00000 0.04311 0.04334 -2.41721 D72 1.58518 -0.01101 0.00000 -0.06798 -0.06890 1.51628 D73 1.65850 -0.00274 0.00000 -0.01508 -0.01484 1.64366 D74 -0.22729 0.00318 0.00000 0.03232 0.03273 -0.19456 D75 -2.46475 -0.00887 0.00000 -0.07876 -0.07951 -2.54426 D76 -2.49146 0.00655 0.00000 0.07504 0.07556 -2.41590 D77 1.90594 0.01247 0.00000 0.12243 0.12313 2.02907 D78 -0.33152 0.00042 0.00000 0.01135 0.01089 -0.32063 D79 -1.87643 0.00284 0.00000 0.01241 0.01192 -1.86451 D80 1.22856 0.00232 0.00000 0.00538 0.00481 1.23337 D81 0.05297 -0.00371 0.00000 -0.02438 -0.02448 0.02849 D82 -3.12523 -0.00423 0.00000 -0.03141 -0.03159 3.12637 D83 2.24996 0.01132 0.00000 0.10255 0.10352 2.35347 D84 -0.92824 0.01080 0.00000 0.09552 0.09641 -0.83183 D85 0.16101 0.00333 0.00000 0.00217 0.00274 0.16375 D86 -2.94738 0.00301 0.00000 0.00574 0.00590 -2.94148 Item Value Threshold Converged? Maximum Force 0.029059 0.000450 NO RMS Force 0.008636 0.000300 NO Maximum Displacement 0.272765 0.001800 NO RMS Displacement 0.056333 0.001200 NO Predicted change in Energy=-3.518521D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.893294 -0.775498 -1.206505 2 6 0 1.848056 0.680021 -0.863790 3 6 0 2.340884 0.937056 0.424443 4 6 0 1.859885 0.142448 1.483132 5 6 0 1.097564 -0.961360 1.164960 6 6 0 0.942889 -1.470670 -0.239473 7 1 0 1.583708 -0.992327 -2.248366 8 1 0 2.235106 1.377708 -1.616704 9 1 0 3.055707 1.742181 0.610564 10 1 0 2.068093 0.409039 2.523190 11 1 0 0.488378 -1.486629 1.909368 12 1 0 -0.100179 -1.247700 -0.552458 13 1 0 1.073526 -2.572084 -0.281372 14 1 0 2.940987 -1.118241 -1.066444 15 6 0 -1.379631 0.308543 -1.234679 16 6 0 -0.294577 1.116873 -0.567068 17 6 0 -0.431066 0.818613 0.802634 18 6 0 -1.712767 0.088567 0.990045 19 8 0 -2.332907 -0.088234 -0.266979 20 1 0 -0.273091 2.141816 -0.942649 21 1 0 -0.202685 1.640231 1.485598 22 8 0 -2.261384 -0.387416 1.974660 23 8 0 -1.555811 -0.052324 -2.389646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496007 0.000000 3 C 2.406900 1.403029 0.000000 4 C 2.842162 2.407730 1.408397 0.000000 5 C 2.508301 2.715362 2.387088 1.378680 0.000000 6 C 1.523708 2.415486 2.862223 2.531877 1.501916 7 H 1.108302 2.187162 3.382269 3.909995 3.447911 8 H 2.218422 1.097021 2.090848 3.357922 3.808266 9 H 3.315365 2.181816 1.092629 2.179566 3.383905 10 H 3.917181 3.404920 2.181274 1.093683 2.159794 11 H 3.491155 3.772732 3.392791 2.171774 1.095974 12 H 2.150508 2.758380 3.418521 3.149284 2.113316 13 H 2.180736 3.393419 3.797161 3.331744 2.164922 14 H 1.111193 2.114075 2.609045 3.042771 2.898618 15 C 3.447895 3.270095 4.121886 4.231849 3.675243 16 C 2.962555 2.206754 2.821539 3.129622 3.042536 17 C 3.461283 2.826760 2.800136 2.483694 2.374088 18 C 4.309886 4.057830 4.179943 3.606922 3.005146 19 O 4.383585 4.292651 4.834625 4.549242 3.818498 20 H 3.643290 2.577271 3.186416 3.798877 3.993796 21 H 4.180466 3.263000 2.844337 2.549031 2.926044 22 O 5.247073 5.107223 5.033714 4.184163 3.502508 23 O 3.717410 3.801432 4.907362 5.167526 4.527910 6 7 8 9 10 6 C 0.000000 7 H 2.162201 0.000000 8 H 3.417579 2.537790 0.000000 9 H 3.938143 4.221112 2.401447 0.000000 10 H 3.525861 4.996619 4.254990 2.531954 0.000000 11 H 2.196441 4.327914 4.867101 4.324730 2.542801 12 H 1.111605 2.403496 3.671368 4.500180 4.111667 13 H 1.109925 2.573904 4.328191 4.830887 4.212105 14 H 2.191001 1.804162 2.651568 3.317759 3.997499 15 C 3.090329 3.391342 3.788849 5.013228 5.100832 16 C 2.886870 3.286859 2.751194 3.605861 3.953851 17 C 2.866105 4.080125 3.643385 3.612125 3.061676 18 C 3.315938 4.745776 4.903339 5.061303 4.092450 19 O 3.555661 4.481422 4.983722 5.758268 5.234608 20 H 3.875967 3.869813 2.707261 3.695006 4.527217 21 H 3.737100 4.905513 3.954242 3.375381 2.783679 22 O 4.042672 5.743223 6.019301 5.887903 4.436170 23 O 3.588656 3.280266 4.124741 5.786848 6.122214 11 12 13 14 15 11 H 0.000000 12 H 2.542455 0.000000 13 H 2.513952 1.790269 0.000000 14 H 3.873818 3.087010 2.493473 0.000000 15 C 4.073958 2.127044 3.901895 4.553213 0.000000 16 C 3.677496 2.372596 3.944836 3.964087 1.508789 17 C 2.717422 2.493073 3.864672 4.314580 2.304472 18 C 2.858572 2.601032 4.056968 5.229050 2.260258 19 O 3.827746 2.531982 4.215863 5.432680 1.415136 20 H 4.677547 3.416280 4.946869 4.579693 2.161158 21 H 3.230233 3.536147 4.742837 4.899466 3.249386 22 O 2.962047 3.434709 4.580839 6.070181 3.400252 23 O 4.971666 2.631169 4.208019 4.807103 1.222789 16 17 18 19 20 16 C 0.000000 17 C 1.408428 0.000000 18 C 2.343774 1.486893 0.000000 19 O 2.386864 2.362931 1.412778 0.000000 20 H 1.091802 2.195867 3.166039 3.110063 0.000000 21 H 2.120327 1.092545 2.221167 3.255298 2.480509 22 O 3.548464 2.485602 1.223523 2.262648 4.342927 23 O 2.505898 3.494887 3.386266 2.260726 2.924624 21 22 23 21 H 0.000000 22 O 2.930661 0.000000 23 O 4.439956 4.433655 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.874204 1.180934 0.834153 2 6 0 -1.836373 0.889496 -0.632704 3 6 0 -2.340272 -0.384947 -0.933321 4 6 0 -1.865175 -1.474783 -0.178256 5 6 0 -1.096802 -1.201788 0.933425 6 6 0 -0.929306 0.182523 1.491441 7 1 0 -1.555631 2.212025 1.086534 8 1 0 -2.219649 1.669597 -1.302029 9 1 0 -3.059137 -0.536899 -1.742013 10 1 0 -2.082519 -2.503110 -0.480658 11 1 0 -0.491883 -1.969043 1.429966 12 1 0 0.115501 0.494990 1.276016 13 1 0 -1.056067 0.186520 2.594097 14 1 0 -2.921873 1.037085 1.175394 15 6 0 1.395344 1.221686 -0.259637 16 6 0 0.302415 0.591578 -1.087232 17 6 0 0.428942 -0.788832 -0.837977 18 6 0 1.711448 -1.011966 -0.119478 19 8 0 2.342148 0.233123 0.099410 20 1 0 0.280630 1.003281 -2.098201 21 1 0 0.192490 -1.440539 -1.682384 22 8 0 2.253728 -2.017055 0.319541 23 8 0 1.581880 2.361768 0.141149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2516877 0.8043394 0.6256684 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 465.3790660760 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.007668 -0.002605 0.000079 Ang= -0.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.403825052388E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.029168754 0.002829862 0.006737886 2 6 0.036811220 0.002767605 0.004797671 3 6 -0.007979865 0.001251812 0.001004772 4 6 0.012467305 -0.011197843 -0.007652130 5 6 -0.024090503 0.012359057 -0.010566054 6 6 0.017499284 -0.001211316 0.011948285 7 1 -0.001644046 0.000749313 -0.006982119 8 1 -0.012400761 0.003708860 -0.010548327 9 1 -0.005045681 0.008940706 0.002441013 10 1 0.000221083 0.001546394 0.003542750 11 1 0.003738799 -0.004568043 0.005952547 12 1 -0.007143537 -0.008811653 -0.003420382 13 1 0.002840107 -0.006565089 0.001655819 14 1 0.006182760 -0.004770586 -0.000349343 15 6 0.005791850 0.000117972 -0.017270869 16 6 -0.018289954 -0.005182648 0.008058021 17 6 -0.022315238 0.025823343 -0.006637450 18 6 0.007947052 -0.012702898 0.008440860 19 8 0.010790429 -0.004166642 0.000453950 20 1 0.020919583 0.001782585 -0.006149943 21 1 0.011344582 -0.009817611 0.015251928 22 8 -0.002352209 0.004054826 -0.009245760 23 8 -0.006123507 0.003061994 0.008536877 ------------------------------------------------------------------- Cartesian Forces: Max 0.036811220 RMS 0.010990091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010198837 RMS 0.004175731 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06583 0.00329 0.00440 0.00499 0.00715 Eigenvalues --- 0.00871 0.01036 0.01327 0.01799 0.01887 Eigenvalues --- 0.01990 0.02154 0.02319 0.02637 0.02836 Eigenvalues --- 0.02998 0.03435 0.03578 0.03747 0.04087 Eigenvalues --- 0.04212 0.04319 0.04539 0.04953 0.05247 Eigenvalues --- 0.05498 0.06175 0.06206 0.06803 0.08203 Eigenvalues --- 0.09257 0.10461 0.10791 0.11407 0.12267 Eigenvalues --- 0.12431 0.15063 0.15635 0.16760 0.21372 Eigenvalues --- 0.23407 0.24896 0.29318 0.31805 0.34076 Eigenvalues --- 0.37337 0.39577 0.39748 0.40210 0.40234 Eigenvalues --- 0.40510 0.40577 0.40684 0.41033 0.41626 Eigenvalues --- 0.44739 0.45786 0.50574 0.52783 0.62559 Eigenvalues --- 0.69031 0.94763 0.96420 Eigenvectors required to have negative eigenvalues: R7 R14 D77 R5 R20 1 0.70154 0.42988 0.14644 -0.13365 -0.11686 D64 R8 D19 D20 D44 1 -0.11269 0.11264 0.10908 0.10534 0.10075 RFO step: Lambda0=2.382549600D-04 Lambda=-3.27109627D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.901 Iteration 1 RMS(Cart)= 0.07120133 RMS(Int)= 0.00262624 Iteration 2 RMS(Cart)= 0.00274104 RMS(Int)= 0.00119703 Iteration 3 RMS(Cart)= 0.00000481 RMS(Int)= 0.00119702 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82704 0.00739 0.00000 0.00454 0.00470 2.83174 R2 2.87939 0.00116 0.00000 -0.00734 -0.00723 2.87216 R3 2.09439 0.00688 0.00000 0.01710 0.01710 2.11149 R4 2.09985 0.00726 0.00000 0.02246 0.02246 2.12231 R5 2.65134 -0.00040 0.00000 -0.00103 -0.00130 2.65004 R6 2.07307 0.00522 0.00000 0.00675 0.00675 2.07982 R7 4.17016 -0.00520 0.00000 -0.14300 -0.14363 4.02653 R8 2.66148 0.00268 0.00000 -0.00445 -0.00462 2.65686 R9 2.06477 0.00370 0.00000 0.00872 0.00872 2.07349 R10 2.60533 0.00255 0.00000 0.00525 0.00529 2.61062 R11 2.06676 0.00379 0.00000 0.01032 0.01032 2.07709 R12 2.83821 -0.00499 0.00000 -0.00572 -0.00573 2.83248 R13 2.07109 0.00415 0.00000 0.00964 0.00964 2.08073 R14 4.48638 0.00165 0.00000 -0.02452 -0.02391 4.46246 R15 2.10063 0.00590 0.00000 0.02309 0.02309 2.12372 R16 2.09745 0.00679 0.00000 0.01825 0.01825 2.11570 R17 2.85120 -0.00107 0.00000 -0.01282 -0.01327 2.83792 R18 2.67422 -0.00410 0.00000 -0.00105 -0.00182 2.67239 R19 2.31074 -0.00808 0.00000 -0.00287 -0.00287 2.30787 R20 2.66154 0.00800 0.00000 0.00948 0.00989 2.67144 R21 2.06321 0.00420 0.00000 0.00794 0.00794 2.07115 R22 2.80982 -0.00317 0.00000 -0.01070 -0.00995 2.79987 R23 2.06461 0.00452 0.00000 0.00274 0.00274 2.06735 R24 2.66976 -0.00216 0.00000 0.00290 0.00301 2.67278 R25 2.31212 -0.00796 0.00000 -0.00284 -0.00284 2.30928 A1 1.85421 0.00523 0.00000 0.04374 0.04285 1.89706 A2 1.97932 0.00050 0.00000 -0.00164 -0.00199 1.97733 A3 1.87521 -0.00337 0.00000 -0.02014 -0.01974 1.85547 A4 1.91041 -0.00058 0.00000 0.00714 0.00718 1.91758 A5 1.94699 -0.00239 0.00000 -0.02487 -0.02465 1.92234 A6 1.89813 0.00054 0.00000 -0.00488 -0.00510 1.89303 A7 1.95839 0.00078 0.00000 0.02140 0.01978 1.97817 A8 2.03854 0.00350 0.00000 0.02294 0.01916 2.05770 A9 1.82634 -0.00113 0.00000 -0.01544 -0.01547 1.81087 A10 1.97113 0.00407 0.00000 0.05784 0.05487 2.02600 A11 1.75313 -0.00401 0.00000 -0.02922 -0.02927 1.72386 A12 1.88489 -0.00546 0.00000 -0.08160 -0.07998 1.80491 A13 2.05654 -0.00147 0.00000 0.00079 -0.00008 2.05646 A14 2.11905 0.00103 0.00000 -0.00084 -0.00059 2.11846 A15 2.10729 0.00044 0.00000 -0.00068 -0.00052 2.10676 A16 2.05677 0.00310 0.00000 0.01631 0.01577 2.07255 A17 2.10866 -0.00178 0.00000 -0.00823 -0.00852 2.10014 A18 2.11751 -0.00136 0.00000 -0.00912 -0.00941 2.10810 A19 2.14628 0.00117 0.00000 -0.00145 -0.00306 2.14322 A20 2.13449 0.00065 0.00000 0.01040 0.00890 2.14338 A21 1.36022 -0.00495 0.00000 0.01266 0.01308 1.37330 A22 1.99914 -0.00146 0.00000 -0.00132 -0.00265 1.99649 A23 1.61604 0.00620 0.00000 0.02772 0.02686 1.64289 A24 1.67609 0.00355 0.00000 0.04818 0.04831 1.72440 A25 1.95467 -0.00072 0.00000 0.00381 0.00215 1.95682 A26 1.89134 -0.00013 0.00000 0.01185 0.01241 1.90375 A27 1.93410 0.00199 0.00000 0.00616 0.00652 1.94062 A28 1.86701 0.00009 0.00000 -0.00168 -0.00140 1.86561 A29 1.93873 0.00086 0.00000 0.00363 0.00424 1.94296 A30 1.87429 -0.00228 0.00000 -0.02517 -0.02541 1.84888 A31 1.90930 -0.00364 0.00000 -0.01072 -0.01134 1.89796 A32 2.31810 0.00887 0.00000 0.03135 0.03165 2.34975 A33 2.05566 -0.00526 0.00000 -0.02078 -0.02050 2.03516 A34 2.13259 -0.00129 0.00000 -0.06108 -0.06209 2.07050 A35 1.75477 0.00181 0.00000 0.06033 0.06081 1.81558 A36 1.69157 -0.00769 0.00000 -0.09973 -0.09986 1.59171 A37 1.82055 0.00054 0.00000 0.01523 0.01607 1.83662 A38 1.94430 0.00316 0.00000 0.04798 0.04211 1.98641 A39 2.13560 0.00303 0.00000 0.02635 0.02662 2.16222 A40 1.81811 -0.00225 0.00000 -0.02455 -0.02518 1.79292 A41 1.73926 -0.00284 0.00000 -0.03009 -0.02921 1.71006 A42 1.91116 -0.00576 0.00000 -0.09559 -0.09311 1.81806 A43 1.88608 -0.00032 0.00000 0.00214 -0.00012 1.88596 A44 2.01353 0.00571 0.00000 0.07301 0.06969 2.08322 A45 2.06080 0.00326 0.00000 0.04670 0.04068 2.10149 A46 1.90464 -0.00305 0.00000 -0.01045 -0.00942 1.89521 A47 2.31713 0.00829 0.00000 0.03512 0.03462 2.35175 A48 2.06067 -0.00525 0.00000 -0.02481 -0.02533 2.03534 A49 1.85215 0.00711 0.00000 0.02135 0.02063 1.87278 D1 1.12191 -0.00673 0.00000 -0.07283 -0.07391 1.04800 D2 -2.84567 0.00384 0.00000 0.06103 0.06051 -2.78516 D3 -0.76312 -0.00184 0.00000 -0.03988 -0.03992 -0.80304 D4 -3.06208 -0.00364 0.00000 -0.03559 -0.03625 -3.09833 D5 -0.74648 0.00693 0.00000 0.09826 0.09817 -0.64831 D6 1.33608 0.00125 0.00000 -0.00264 -0.00226 1.33382 D7 -0.96395 -0.00496 0.00000 -0.05649 -0.05697 -1.02092 D8 1.35165 0.00561 0.00000 0.07737 0.07745 1.42910 D9 -2.84898 -0.00007 0.00000 -0.02354 -0.02298 -2.87196 D10 -0.75920 0.00602 0.00000 0.08374 0.08431 -0.67489 D11 1.29614 0.00563 0.00000 0.09139 0.09179 1.38793 D12 -2.93476 0.00393 0.00000 0.07152 0.07214 -2.86261 D13 -2.90248 0.00257 0.00000 0.05503 0.05497 -2.84751 D14 -0.84714 0.00218 0.00000 0.06268 0.06245 -0.78469 D15 1.20515 0.00048 0.00000 0.04281 0.04280 1.24795 D16 1.27915 0.00381 0.00000 0.07235 0.07224 1.35140 D17 -2.94869 0.00342 0.00000 0.08000 0.07973 -2.86897 D18 -0.89640 0.00172 0.00000 0.06013 0.06008 -0.83633 D19 -0.84592 0.00807 0.00000 0.07582 0.07588 -0.77003 D20 2.32182 0.00837 0.00000 0.10745 0.10821 2.43002 D21 3.08886 -0.00188 0.00000 -0.03643 -0.03892 3.04995 D22 -0.02659 -0.00158 0.00000 -0.00480 -0.00659 -0.03318 D23 1.08554 0.00503 0.00000 0.05102 0.05004 1.13558 D24 -2.02991 0.00533 0.00000 0.08265 0.08236 -1.94754 D25 -0.45498 -0.00474 0.00000 -0.07080 -0.06944 -0.52442 D26 1.54287 -0.00327 0.00000 -0.03447 -0.03547 1.50740 D27 -2.56178 -0.00196 0.00000 -0.02099 -0.02445 -2.58623 D28 -2.48741 -0.00367 0.00000 -0.07767 -0.07512 -2.56253 D29 -0.48955 -0.00220 0.00000 -0.04134 -0.04116 -0.53071 D30 1.68899 -0.00089 0.00000 -0.02786 -0.03014 1.65885 D31 1.72822 -0.00424 0.00000 -0.09725 -0.09518 1.63305 D32 -2.55710 -0.00276 0.00000 -0.06092 -0.06122 -2.61832 D33 -0.37857 -0.00146 0.00000 -0.04743 -0.05019 -0.42876 D34 0.16855 -0.00330 0.00000 -0.06710 -0.06739 0.10115 D35 -2.94959 -0.00145 0.00000 -0.01734 -0.01702 -2.96661 D36 -2.99900 -0.00359 0.00000 -0.09851 -0.09949 -3.09849 D37 0.16604 -0.00174 0.00000 -0.04875 -0.04911 0.11693 D38 0.17385 0.00334 0.00000 0.08267 0.08313 0.25698 D39 -2.87614 -0.00160 0.00000 -0.02378 -0.02359 -2.89972 D40 -1.31331 -0.00061 0.00000 0.03994 0.04106 -1.27225 D41 -2.99132 0.00147 0.00000 0.03267 0.03253 -2.95879 D42 0.24188 -0.00347 0.00000 -0.07379 -0.07419 0.16769 D43 1.80471 -0.00248 0.00000 -0.01007 -0.00954 1.79517 D44 0.16326 -0.00471 0.00000 -0.09587 -0.09550 0.06776 D45 -1.90654 -0.00420 0.00000 -0.11142 -0.11101 -2.01755 D46 2.33625 -0.00199 0.00000 -0.08221 -0.08205 2.25421 D47 -3.06343 -0.00003 0.00000 0.00361 0.00355 -3.05988 D48 1.14995 0.00048 0.00000 -0.01194 -0.01195 1.13800 D49 -0.89044 0.00269 0.00000 0.01727 0.01701 -0.87344 D50 1.51220 -0.00669 0.00000 -0.06242 -0.06225 1.44995 D51 -0.55760 -0.00618 0.00000 -0.07797 -0.07776 -0.63536 D52 -2.59799 -0.00397 0.00000 -0.04876 -0.04880 -2.64680 D53 1.62617 -0.00130 0.00000 -0.06966 -0.06910 1.55707 D54 -2.71006 -0.00324 0.00000 -0.08450 -0.08497 -2.79504 D55 -0.53680 -0.00363 0.00000 -0.09015 -0.09005 -0.62685 D56 -0.52392 -0.00152 0.00000 -0.06083 -0.05953 -0.58345 D57 1.42303 -0.00346 0.00000 -0.07566 -0.07541 1.34763 D58 -2.68689 -0.00385 0.00000 -0.08131 -0.08048 -2.76737 D59 -2.53135 -0.00125 0.00000 -0.06810 -0.06755 -2.59890 D60 -0.58440 -0.00320 0.00000 -0.08293 -0.08342 -0.66782 D61 1.58887 -0.00359 0.00000 -0.08858 -0.08849 1.50037 D62 2.26971 -0.00104 0.00000 0.00133 0.00058 2.27028 D63 0.30517 -0.00313 0.00000 -0.05613 -0.05549 0.24968 D64 -2.03162 -0.00981 0.00000 -0.13746 -0.14024 -2.17186 D65 -0.85452 0.00099 0.00000 0.01180 0.01180 -0.84272 D66 -2.81906 -0.00110 0.00000 -0.04567 -0.04427 -2.86333 D67 1.12733 -0.00778 0.00000 -0.12700 -0.12901 0.99832 D68 -0.28886 0.00055 0.00000 0.04246 0.04194 -0.24691 D69 2.83834 -0.00098 0.00000 0.03436 0.03358 2.87193 D70 -0.57899 -0.00112 0.00000 0.03301 0.03349 -0.54550 D71 -2.41721 0.00306 0.00000 0.07563 0.07570 -2.34151 D72 1.51628 -0.00661 0.00000 -0.06152 -0.06310 1.45317 D73 1.64366 -0.00148 0.00000 -0.00080 0.00020 1.64387 D74 -0.19456 0.00270 0.00000 0.04182 0.04241 -0.15214 D75 -2.54426 -0.00698 0.00000 -0.09533 -0.09639 -2.64064 D76 -2.41590 0.00602 0.00000 0.10426 0.10464 -2.31126 D77 2.02907 0.01020 0.00000 0.14687 0.14685 2.17592 D78 -0.32063 0.00053 0.00000 0.00973 0.00805 -0.31258 D79 -1.86451 0.00133 0.00000 0.01818 0.01820 -1.84631 D80 1.23337 0.00092 0.00000 0.01335 0.01349 1.24686 D81 0.02849 -0.00235 0.00000 -0.02003 -0.02054 0.00795 D82 3.12637 -0.00276 0.00000 -0.02486 -0.02526 3.10111 D83 2.35347 0.00884 0.00000 0.13440 0.13487 2.48835 D84 -0.83183 0.00843 0.00000 0.12957 0.13016 -0.70167 D85 0.16375 0.00127 0.00000 -0.01390 -0.01326 0.15048 D86 -2.94148 0.00123 0.00000 -0.01155 -0.01117 -2.95264 Item Value Threshold Converged? Maximum Force 0.010199 0.000450 NO RMS Force 0.004176 0.000300 NO Maximum Displacement 0.328517 0.001800 NO RMS Displacement 0.071479 0.001200 NO Predicted change in Energy=-2.395605D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.803807 -0.778188 -1.202108 2 6 0 1.814415 0.684439 -0.876396 3 6 0 2.311745 0.964826 0.404463 4 6 0 1.874719 0.157592 1.469393 5 6 0 1.080725 -0.937938 1.190333 6 6 0 0.923675 -1.495833 -0.191965 7 1 0 1.448778 -0.997455 -2.238616 8 1 0 2.103930 1.387184 -1.672408 9 1 0 2.976281 1.819088 0.584953 10 1 0 2.103888 0.436454 2.507585 11 1 0 0.521399 -1.482623 1.966758 12 1 0 -0.153828 -1.357139 -0.479600 13 1 0 1.106471 -2.600267 -0.208442 14 1 0 2.866236 -1.129950 -1.108204 15 6 0 -1.283488 0.353613 -1.270691 16 6 0 -0.238383 1.142422 -0.535277 17 6 0 -0.435204 0.836624 0.830809 18 6 0 -1.691930 0.061178 0.951413 19 8 0 -2.243269 -0.107575 -0.340097 20 1 0 -0.099247 2.159219 -0.919976 21 1 0 -0.166146 1.576642 1.590287 22 8 0 -2.290743 -0.468252 1.875782 23 8 0 -1.449853 0.026550 -2.435534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498491 0.000000 3 C 2.424287 1.402339 0.000000 4 C 2.831542 2.404981 1.405950 0.000000 5 C 2.504424 2.727962 2.398647 1.381480 0.000000 6 C 1.519880 2.452641 2.887439 2.529508 1.498886 7 H 1.117351 2.195017 3.403105 3.907031 3.449158 8 H 2.236088 1.100593 2.129546 3.381619 3.827326 9 H 3.363647 2.184697 1.097246 2.180881 3.400119 10 H 3.914999 3.405381 2.178417 1.099147 2.161242 11 H 3.490345 3.801522 3.411173 2.183838 1.101073 12 H 2.165534 2.863471 3.500305 3.194994 2.118615 13 H 2.189434 3.425878 3.812902 3.318301 2.172688 14 H 1.123080 2.109992 2.642670 3.047109 2.916879 15 C 3.288932 3.140369 4.013156 4.185781 3.648870 16 C 2.881657 2.130749 2.723564 3.074703 3.007603 17 C 3.428344 2.828161 2.782793 2.490908 2.361434 18 C 4.190747 4.002973 4.140669 3.605355 2.956845 19 O 4.191850 4.168897 4.738413 4.505818 3.752420 20 H 3.511349 2.416398 2.998933 3.689464 3.929138 21 H 4.150109 3.286818 2.814327 2.488664 2.835095 22 O 5.131745 5.074988 5.039978 4.231773 3.472354 23 O 3.571449 3.676842 4.805784 5.130147 4.525591 6 7 8 9 10 6 C 0.000000 7 H 2.170920 0.000000 8 H 3.449130 2.536990 0.000000 9 H 3.975612 4.270681 2.458295 0.000000 10 H 3.523380 5.001168 4.286750 2.523739 0.000000 11 H 2.195924 4.333657 4.897317 4.340175 2.545510 12 H 1.123825 2.406627 3.748542 4.584678 4.151810 13 H 1.119580 2.609173 4.363242 4.863780 4.194439 14 H 2.178739 1.817848 2.689869 3.402310 4.013567 15 C 3.075008 3.198053 3.564302 4.872029 5.075091 16 C 2.903211 3.213557 2.615225 3.470858 3.904310 17 C 2.886689 4.041609 3.607826 3.558639 3.068991 18 C 3.251612 4.600112 4.801174 5.001673 4.119555 19 O 3.461031 4.245877 4.786177 5.640164 5.225230 20 H 3.864683 3.754968 2.452791 3.440839 4.423788 21 H 3.715405 4.888195 3.979235 3.308220 2.700837 22 O 3.957775 5.585010 5.945203 5.885550 4.531054 23 O 3.603455 3.080491 3.881115 5.650415 6.101764 11 12 13 14 15 11 H 0.000000 12 H 2.540934 0.000000 13 H 2.514544 1.790879 0.000000 14 H 3.883043 3.093144 2.463367 0.000000 15 C 4.136479 2.197415 3.945337 4.409940 0.000000 16 C 3.705173 2.501611 3.990385 3.889804 1.501765 17 C 2.753975 2.570786 3.907560 4.304264 2.317151 18 C 2.883240 2.534793 4.032319 5.141758 2.278176 19 O 3.854313 2.438572 4.177511 5.267093 1.414170 20 H 4.688438 3.544247 4.961123 4.432623 2.187611 21 H 3.158093 3.590495 4.722451 4.878814 3.305971 22 O 2.990881 3.302173 4.520015 5.994701 3.404455 23 O 5.054069 2.723959 4.288927 4.661321 1.221273 16 17 18 19 20 16 C 0.000000 17 C 1.413663 0.000000 18 C 2.343531 1.481628 0.000000 19 O 2.370687 2.351942 1.414373 0.000000 20 H 1.096005 2.219769 3.231178 3.173554 0.000000 21 H 2.170665 1.093995 2.243392 3.298092 2.577846 22 O 3.552416 2.497537 1.222019 2.245543 4.418430 23 O 2.514718 3.514930 3.395763 2.244628 2.944373 21 22 23 21 H 0.000000 22 O 2.962602 0.000000 23 O 4.500880 4.420336 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.740396 1.156533 0.909449 2 6 0 -1.784684 0.938339 -0.572410 3 6 0 -2.318989 -0.306494 -0.934989 4 6 0 -1.894992 -1.437425 -0.215324 5 6 0 -1.075254 -1.257795 0.882059 6 6 0 -0.873677 0.076146 1.535227 7 1 0 -1.355556 2.165576 1.196160 8 1 0 -2.066208 1.790018 -1.210134 9 1 0 -3.002641 -0.408474 -1.787144 10 1 0 -2.155111 -2.446824 -0.564000 11 1 0 -0.526304 -2.084907 1.358401 12 1 0 0.208164 0.347255 1.397017 13 1 0 -1.036743 0.016670 2.641271 14 1 0 -2.798570 1.062739 1.273836 15 6 0 1.327474 1.233360 -0.273490 16 6 0 0.250565 0.582425 -1.093155 17 6 0 0.418140 -0.806589 -0.890667 18 6 0 1.684732 -1.013250 -0.150222 19 8 0 2.271346 0.249025 0.100767 20 1 0 0.103501 1.043228 -2.076649 21 1 0 0.117156 -1.503619 -1.678310 22 8 0 2.269151 -1.987709 0.299462 23 8 0 1.528853 2.367039 0.133606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2430316 0.8291729 0.6438141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 467.1996317036 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.013441 -0.006664 0.001164 Ang= -1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.193346766446E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9996 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013763967 0.001618856 0.002975535 2 6 0.021712090 -0.001770177 0.001767229 3 6 -0.002240435 0.000875553 0.001324583 4 6 0.010702439 -0.007556104 -0.003062477 5 6 -0.018211508 0.008571533 -0.008146562 6 6 0.005690995 0.000383961 0.007827229 7 1 -0.000748339 0.002177439 -0.000872936 8 1 -0.007624646 -0.000680299 -0.004869312 9 1 -0.005222983 0.004336109 0.001438404 10 1 0.000166847 0.000321783 0.000420004 11 1 0.004162239 -0.000266225 0.003211084 12 1 -0.000821144 -0.007029650 -0.001625592 13 1 0.003697797 0.000016844 0.001801854 14 1 0.000302657 -0.002943682 -0.002231642 15 6 0.002451422 -0.001291249 -0.006029682 16 6 -0.010478646 0.001481795 0.005821074 17 6 -0.014388773 0.016923632 -0.006745586 18 6 0.004914083 -0.007837199 0.000474679 19 8 0.005894974 -0.004569435 -0.000176379 20 1 0.011798030 -0.000690482 -0.001400277 21 1 0.005648525 -0.009273775 0.007737658 22 8 -0.000721374 0.003657800 -0.003832148 23 8 -0.002920284 0.003542972 0.004193260 ------------------------------------------------------------------- Cartesian Forces: Max 0.021712090 RMS 0.006524597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005802269 RMS 0.002170572 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06520 0.00254 0.00438 0.00584 0.00713 Eigenvalues --- 0.00877 0.01053 0.01322 0.01774 0.01876 Eigenvalues --- 0.02119 0.02230 0.02416 0.02612 0.02841 Eigenvalues --- 0.02994 0.03402 0.03554 0.03719 0.04080 Eigenvalues --- 0.04182 0.04279 0.04522 0.04911 0.05201 Eigenvalues --- 0.05471 0.06148 0.06168 0.06780 0.08184 Eigenvalues --- 0.09194 0.10431 0.10755 0.11384 0.12178 Eigenvalues --- 0.12374 0.15002 0.15615 0.16667 0.21353 Eigenvalues --- 0.23315 0.24853 0.29287 0.31796 0.34005 Eigenvalues --- 0.37283 0.39567 0.39728 0.40205 0.40233 Eigenvalues --- 0.40511 0.40577 0.40678 0.41026 0.41611 Eigenvalues --- 0.44733 0.45790 0.50500 0.52715 0.62469 Eigenvalues --- 0.68969 0.94761 0.96492 Eigenvectors required to have negative eigenvalues: R7 R14 D77 R5 D64 1 0.69552 0.43105 0.15749 -0.13364 -0.12402 R20 R8 D19 D20 D84 1 -0.11821 0.11351 0.11276 0.11237 0.10487 RFO step: Lambda0=2.042563789D-04 Lambda=-1.86153198D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08056194 RMS(Int)= 0.00287760 Iteration 2 RMS(Cart)= 0.00335250 RMS(Int)= 0.00108285 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00108284 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83174 0.00112 0.00000 -0.00459 -0.00437 2.82737 R2 2.87216 -0.00050 0.00000 -0.00182 -0.00164 2.87051 R3 2.11149 0.00062 0.00000 0.00452 0.00452 2.11601 R4 2.12231 0.00102 0.00000 0.00847 0.00847 2.13078 R5 2.65004 0.00022 0.00000 0.00330 0.00296 2.65299 R6 2.07982 0.00108 0.00000 0.00110 0.00110 2.08092 R7 4.02653 -0.00126 0.00000 -0.04758 -0.04779 3.97874 R8 2.65686 -0.00003 0.00000 -0.01193 -0.01170 2.64516 R9 2.07349 0.00045 0.00000 0.00193 0.00193 2.07543 R10 2.61062 0.00093 0.00000 0.01112 0.01168 2.62230 R11 2.07709 0.00051 0.00000 0.00245 0.00245 2.07953 R12 2.83248 -0.00517 0.00000 -0.02097 -0.02120 2.81128 R13 2.08073 0.00028 0.00000 0.00163 0.00163 2.08236 R14 4.46246 0.00038 0.00000 -0.11934 -0.11955 4.34291 R15 2.12372 0.00034 0.00000 0.00784 0.00784 2.13157 R16 2.11570 0.00056 0.00000 0.00669 0.00669 2.12239 R17 2.83792 -0.00081 0.00000 -0.00785 -0.00841 2.82951 R18 2.67239 -0.00299 0.00000 -0.00659 -0.00705 2.66534 R19 2.30787 -0.00455 0.00000 -0.00350 -0.00350 2.30437 R20 2.67144 -0.00022 0.00000 0.00116 0.00119 2.67263 R21 2.07115 0.00135 0.00000 0.00444 0.00444 2.07559 R22 2.79987 -0.00192 0.00000 -0.00448 -0.00384 2.79603 R23 2.06735 0.00049 0.00000 -0.00449 -0.00449 2.06287 R24 2.67278 -0.00171 0.00000 -0.00209 -0.00170 2.67108 R25 2.30928 -0.00413 0.00000 -0.00284 -0.00284 2.30644 A1 1.89706 0.00176 0.00000 0.02645 0.02535 1.92241 A2 1.97733 0.00014 0.00000 -0.00454 -0.00426 1.97306 A3 1.85547 -0.00105 0.00000 -0.00564 -0.00552 1.84995 A4 1.91758 0.00030 0.00000 0.00769 0.00783 1.92541 A5 1.92234 -0.00110 0.00000 -0.01560 -0.01524 1.90710 A6 1.89303 -0.00016 0.00000 -0.00969 -0.00988 1.88315 A7 1.97817 0.00065 0.00000 0.01965 0.01838 1.99655 A8 2.05770 0.00088 0.00000 0.00312 0.00037 2.05806 A9 1.81087 -0.00072 0.00000 -0.02394 -0.02430 1.78657 A10 2.02600 0.00206 0.00000 0.04461 0.04348 2.06948 A11 1.72386 -0.00177 0.00000 -0.01638 -0.01665 1.70721 A12 1.80491 -0.00275 0.00000 -0.05610 -0.05506 1.74984 A13 2.05646 -0.00084 0.00000 -0.00191 -0.00317 2.05329 A14 2.11846 0.00068 0.00000 -0.00163 -0.00142 2.11704 A15 2.10676 0.00011 0.00000 0.00134 0.00150 2.10827 A16 2.07255 0.00075 0.00000 0.00384 0.00331 2.07586 A17 2.10014 -0.00053 0.00000 -0.00062 -0.00124 2.09890 A18 2.10810 -0.00032 0.00000 -0.00695 -0.00734 2.10076 A19 2.14322 0.00065 0.00000 -0.00438 -0.00824 2.13498 A20 2.14338 -0.00026 0.00000 -0.00789 -0.01086 2.13253 A21 1.37330 -0.00043 0.00000 0.07473 0.07507 1.44837 A22 1.99649 -0.00043 0.00000 0.01058 0.00936 2.00585 A23 1.64289 0.00216 0.00000 0.02308 0.02209 1.66499 A24 1.72440 0.00154 0.00000 0.01473 0.01579 1.74019 A25 1.95682 0.00045 0.00000 0.00970 0.00798 1.96479 A26 1.90375 -0.00011 0.00000 0.00067 0.00092 1.90467 A27 1.94062 0.00018 0.00000 -0.00924 -0.00883 1.93179 A28 1.86561 0.00021 0.00000 0.02269 0.02280 1.88840 A29 1.94296 0.00005 0.00000 -0.00845 -0.00760 1.93536 A30 1.84888 -0.00087 0.00000 -0.01529 -0.01550 1.83338 A31 1.89796 -0.00048 0.00000 0.00072 -0.00042 1.89754 A32 2.34975 0.00235 0.00000 0.00759 0.00816 2.35792 A33 2.03516 -0.00189 0.00000 -0.00829 -0.00774 2.02742 A34 2.07050 -0.00182 0.00000 -0.08581 -0.08593 1.98457 A35 1.81558 0.00145 0.00000 0.04882 0.04787 1.86345 A36 1.59171 -0.00339 0.00000 -0.03725 -0.03641 1.55529 A37 1.83662 0.00017 0.00000 0.00940 0.01038 1.84700 A38 1.98641 0.00158 0.00000 0.03304 0.02998 2.01639 A39 2.16222 0.00130 0.00000 0.01241 0.01228 2.17450 A40 1.79292 -0.00086 0.00000 0.00128 -0.00067 1.79225 A41 1.71006 -0.00168 0.00000 -0.02809 -0.02605 1.68401 A42 1.81806 -0.00370 0.00000 -0.10216 -0.10058 1.71748 A43 1.88596 -0.00026 0.00000 -0.00182 -0.00372 1.88224 A44 2.08322 0.00297 0.00000 0.06516 0.06373 2.14695 A45 2.10149 0.00151 0.00000 0.02608 0.01997 2.12146 A46 1.89521 -0.00024 0.00000 -0.00047 0.00008 1.89529 A47 2.35175 0.00222 0.00000 0.01070 0.01044 2.36219 A48 2.03534 -0.00198 0.00000 -0.01005 -0.01034 2.02499 A49 1.87278 0.00129 0.00000 0.01013 0.00935 1.88213 D1 1.04800 -0.00368 0.00000 -0.06380 -0.06432 0.98368 D2 -2.78516 0.00194 0.00000 0.04427 0.04389 -2.74127 D3 -0.80304 -0.00151 0.00000 -0.03992 -0.03909 -0.84213 D4 -3.09833 -0.00193 0.00000 -0.03784 -0.03837 -3.13670 D5 -0.64831 0.00370 0.00000 0.07023 0.06985 -0.57846 D6 1.33382 0.00024 0.00000 -0.01396 -0.01314 1.32068 D7 -1.02092 -0.00272 0.00000 -0.05606 -0.05642 -1.07733 D8 1.42910 0.00290 0.00000 0.05201 0.05180 1.48090 D9 -2.87196 -0.00056 0.00000 -0.03218 -0.03119 -2.90315 D10 -0.67489 0.00344 0.00000 0.09717 0.09786 -0.57702 D11 1.38793 0.00391 0.00000 0.13166 0.13195 1.51988 D12 -2.86261 0.00289 0.00000 0.10807 0.10867 -2.75395 D13 -2.84751 0.00189 0.00000 0.08004 0.08031 -2.76720 D14 -0.78469 0.00236 0.00000 0.11453 0.11440 -0.67029 D15 1.24795 0.00134 0.00000 0.09095 0.09112 1.33906 D16 1.35140 0.00258 0.00000 0.09689 0.09704 1.44844 D17 -2.86897 0.00305 0.00000 0.13138 0.13113 -2.73784 D18 -0.83633 0.00203 0.00000 0.10779 0.10784 -0.72849 D19 -0.77003 0.00381 0.00000 0.05811 0.05821 -0.71182 D20 2.43002 0.00466 0.00000 0.10086 0.10183 2.53186 D21 3.04995 -0.00123 0.00000 -0.03082 -0.03275 3.01719 D22 -0.03318 -0.00038 0.00000 0.01192 0.01087 -0.02231 D23 1.13558 0.00230 0.00000 0.02877 0.02760 1.16318 D24 -1.94754 0.00315 0.00000 0.07152 0.07122 -1.87632 D25 -0.52442 -0.00226 0.00000 -0.06858 -0.06756 -0.59198 D26 1.50740 -0.00199 0.00000 -0.06808 -0.06923 1.43817 D27 -2.58623 -0.00142 0.00000 -0.05708 -0.05902 -2.64525 D28 -2.56253 -0.00213 0.00000 -0.07677 -0.07472 -2.63725 D29 -0.53071 -0.00186 0.00000 -0.07627 -0.07638 -0.60709 D30 1.65885 -0.00129 0.00000 -0.06527 -0.06618 1.59267 D31 1.63305 -0.00284 0.00000 -0.10121 -0.09942 1.53362 D32 -2.61832 -0.00257 0.00000 -0.10071 -0.10109 -2.71941 D33 -0.42876 -0.00200 0.00000 -0.08972 -0.09088 -0.51965 D34 0.10115 -0.00241 0.00000 -0.08202 -0.08172 0.01944 D35 -2.96661 -0.00081 0.00000 -0.02446 -0.02328 -2.98988 D36 -3.09849 -0.00324 0.00000 -0.12457 -0.12521 3.05948 D37 0.11693 -0.00164 0.00000 -0.06701 -0.06677 0.05016 D38 0.25698 0.00277 0.00000 0.12393 0.12401 0.38100 D39 -2.89972 -0.00103 0.00000 -0.02021 -0.01873 -2.91845 D40 -1.27225 0.00059 0.00000 0.04617 0.04816 -1.22409 D41 -2.95879 0.00116 0.00000 0.06639 0.06578 -2.89301 D42 0.16769 -0.00264 0.00000 -0.07776 -0.07696 0.09072 D43 1.79517 -0.00103 0.00000 -0.01138 -0.01008 1.78509 D44 0.06776 -0.00329 0.00000 -0.13211 -0.13172 -0.06395 D45 -2.01755 -0.00356 0.00000 -0.15304 -0.15267 -2.17022 D46 2.25421 -0.00267 0.00000 -0.14345 -0.14319 2.11101 D47 -3.05988 0.00021 0.00000 0.00105 0.00158 -3.05830 D48 1.13800 -0.00005 0.00000 -0.01988 -0.01938 1.11861 D49 -0.87344 0.00084 0.00000 -0.01028 -0.00990 -0.88334 D50 1.44995 -0.00245 0.00000 -0.02810 -0.02859 1.42136 D51 -0.63536 -0.00272 0.00000 -0.04902 -0.04955 -0.68491 D52 -2.64680 -0.00183 0.00000 -0.03943 -0.04007 -2.68687 D53 1.55707 -0.00132 0.00000 -0.10298 -0.10204 1.45503 D54 -2.79504 -0.00229 0.00000 -0.11286 -0.11357 -2.90861 D55 -0.62685 -0.00258 0.00000 -0.13065 -0.12963 -0.75648 D56 -0.58345 -0.00159 0.00000 -0.09092 -0.09037 -0.67382 D57 1.34763 -0.00257 0.00000 -0.10080 -0.10190 1.24573 D58 -2.76737 -0.00286 0.00000 -0.11859 -0.11796 -2.88533 D59 -2.59890 -0.00183 0.00000 -0.10877 -0.10761 -2.70651 D60 -0.66782 -0.00280 0.00000 -0.11865 -0.11914 -0.78696 D61 1.50037 -0.00309 0.00000 -0.13644 -0.13520 1.36517 D62 2.27028 -0.00107 0.00000 -0.04052 -0.04173 2.22856 D63 0.24968 -0.00200 0.00000 -0.06100 -0.06089 0.18879 D64 -2.17186 -0.00546 0.00000 -0.11816 -0.11981 -2.29167 D65 -0.84272 -0.00017 0.00000 -0.04128 -0.04178 -0.88450 D66 -2.86333 -0.00111 0.00000 -0.06175 -0.06094 -2.92426 D67 0.99832 -0.00457 0.00000 -0.11892 -0.11986 0.87846 D68 -0.24691 0.00121 0.00000 0.06147 0.06120 -0.18571 D69 2.87193 0.00058 0.00000 0.06234 0.06151 2.93344 D70 -0.54550 0.00083 0.00000 0.07374 0.07564 -0.46987 D71 -2.34151 0.00308 0.00000 0.10457 0.10548 -2.23603 D72 1.45317 -0.00293 0.00000 -0.02051 -0.02130 1.43187 D73 1.64387 -0.00044 0.00000 0.00468 0.00610 1.64997 D74 -0.15214 0.00181 0.00000 0.03551 0.03594 -0.11620 D75 -2.64064 -0.00420 0.00000 -0.08957 -0.09084 -2.73148 D76 -2.31126 0.00355 0.00000 0.08024 0.08136 -2.22990 D77 2.17592 0.00580 0.00000 0.11107 0.11120 2.28712 D78 -0.31258 -0.00021 0.00000 -0.01401 -0.01558 -0.32816 D79 -1.84631 0.00056 0.00000 0.00990 0.01078 -1.83553 D80 1.24686 0.00043 0.00000 0.01442 0.01546 1.26232 D81 0.00795 -0.00107 0.00000 0.00016 -0.00049 0.00745 D82 3.10111 -0.00120 0.00000 0.00468 0.00419 3.10530 D83 2.48835 0.00565 0.00000 0.14397 0.14364 2.63199 D84 -0.70167 0.00552 0.00000 0.14849 0.14832 -0.55335 D85 0.15048 -0.00003 0.00000 -0.03845 -0.03792 0.11256 D86 -2.95264 -0.00005 0.00000 -0.04264 -0.04217 -2.99482 Item Value Threshold Converged? Maximum Force 0.005802 0.000450 NO RMS Force 0.002171 0.000300 NO Maximum Displacement 0.296595 0.001800 NO RMS Displacement 0.080624 0.001200 NO Predicted change in Energy=-1.517097D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.709464 -0.785318 -1.191397 2 6 0 1.799798 0.677643 -0.891173 3 6 0 2.325981 0.978264 0.375203 4 6 0 1.920528 0.182046 1.452687 5 6 0 1.046177 -0.869784 1.218674 6 6 0 0.887544 -1.488478 -0.124904 7 1 0 1.291827 -0.999230 -2.208079 8 1 0 2.012733 1.363153 -1.726233 9 1 0 2.955160 1.863966 0.536010 10 1 0 2.190078 0.462860 2.481987 11 1 0 0.531944 -1.398777 2.037204 12 1 0 -0.203321 -1.441169 -0.407931 13 1 0 1.133177 -2.583940 -0.092853 14 1 0 2.767407 -1.174313 -1.162515 15 6 0 -1.193668 0.404529 -1.308960 16 6 0 -0.205775 1.181149 -0.494788 17 6 0 -0.455867 0.830588 0.852355 18 6 0 -1.672216 -0.011270 0.883469 19 8 0 -2.142737 -0.172396 -0.439615 20 1 0 -0.001112 2.201560 -0.845873 21 1 0 -0.181813 1.469616 1.693886 22 8 0 -2.300770 -0.596946 1.750398 23 8 0 -1.330561 0.156860 -2.495091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496178 0.000000 3 C 2.438144 1.403904 0.000000 4 C 2.823388 2.398723 1.399760 0.000000 5 C 2.501104 2.722853 2.400963 1.387659 0.000000 6 C 1.519010 2.472136 2.898970 2.519226 1.487666 7 H 1.119742 2.191844 3.413693 3.897677 3.437984 8 H 2.234715 1.101177 2.159235 3.392499 3.820041 9 H 3.399175 2.186109 1.098268 2.177066 3.403474 10 H 3.909307 3.402448 2.173166 1.100441 2.163425 11 H 3.490952 3.807147 3.410446 2.183764 1.101935 12 H 2.168572 2.955567 3.586687 3.256910 2.129218 13 H 2.184937 3.423394 3.785652 3.264857 2.160093 14 H 1.127561 2.107044 2.681980 3.065321 2.953884 15 C 3.139702 3.034794 3.943793 4.168262 3.609669 16 C 2.832030 2.105460 2.684741 3.051562 2.951213 17 C 3.387732 2.855049 2.826333 2.535401 2.298171 18 C 4.042274 3.959651 4.150072 3.642690 2.870378 19 O 3.972443 4.058331 4.685871 4.496283 3.661345 20 H 3.459320 2.359587 2.898766 3.613104 3.846079 21 H 4.121469 3.352094 2.875654 2.477065 2.684507 22 O 4.977109 5.041540 5.077330 4.302885 3.399886 23 O 3.439342 3.555689 4.720550 5.114213 4.527133 6 7 8 9 10 6 C 0.000000 7 H 2.177711 0.000000 8 H 3.458628 2.516493 0.000000 9 H 3.993836 4.300533 2.501344 0.000000 10 H 3.507164 4.994125 4.307097 2.516997 0.000000 11 H 2.192991 4.331223 4.897392 4.332557 2.532377 12 H 1.127976 2.381452 3.809598 4.668077 4.207768 13 H 1.123120 2.647765 4.361318 4.847572 4.126722 14 H 2.170073 1.816919 2.706667 3.485882 4.036835 15 C 3.052361 2.992764 3.372548 4.769343 5.081772 16 C 2.908448 3.151544 2.543887 3.394155 3.888089 17 C 2.852693 3.971010 3.609255 3.578135 3.129209 18 C 3.122713 4.395371 4.720003 5.004982 4.206824 19 O 3.318693 3.950614 4.613158 5.575587 5.264275 20 H 3.863404 3.711112 2.352345 3.280718 4.347303 21 H 3.633434 4.846870 4.065043 3.367015 2.694536 22 O 3.804857 5.360795 5.876670 5.929218 4.671844 23 O 3.639357 2.880249 3.636468 5.519890 6.104084 11 12 13 14 15 11 H 0.000000 12 H 2.553643 0.000000 13 H 2.510625 1.786457 0.000000 14 H 3.909716 3.076659 2.408720 0.000000 15 C 4.174501 2.280185 3.977948 4.266650 0.000000 16 C 3.689340 2.623757 4.016247 3.851476 1.497313 17 C 2.711034 2.610168 3.882973 4.297537 2.323178 18 C 2.848614 2.422804 3.929640 5.024835 2.282245 19 O 3.846110 2.317784 4.082573 5.063194 1.410438 20 H 4.643136 3.674529 4.975406 4.377383 2.205892 21 H 2.975734 3.590371 4.620925 4.883368 3.342954 22 O 2.957948 3.125761 4.374667 5.874081 3.404159 23 O 5.141073 2.860176 4.399175 4.510113 1.219421 16 17 18 19 20 16 C 0.000000 17 C 1.414295 0.000000 18 C 2.339210 1.479594 0.000000 19 O 2.363673 2.349616 1.413472 0.000000 20 H 1.098357 2.229427 3.268001 3.222929 0.000000 21 H 2.207732 1.091621 2.251910 3.330653 2.649297 22 O 3.548448 2.499601 1.220517 2.236375 4.456534 23 O 2.513071 3.524826 3.399951 2.234507 2.944173 21 22 23 21 H 0.000000 22 O 2.960380 0.000000 23 O 4.537674 4.419695 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568014 1.114210 1.025773 2 6 0 -1.739022 1.015154 -0.457297 3 6 0 -2.351591 -0.170757 -0.892408 4 6 0 -1.976495 -1.363943 -0.263965 5 6 0 -1.045238 -1.317574 0.763755 6 6 0 -0.780937 -0.077833 1.542431 7 1 0 -1.082196 2.070173 1.348166 8 1 0 -1.931658 1.943568 -1.017235 9 1 0 -3.026833 -0.179590 -1.758527 10 1 0 -2.318257 -2.331388 -0.661732 11 1 0 -0.557895 -2.224884 1.155605 12 1 0 0.321681 0.150845 1.477089 13 1 0 -0.980496 -0.241328 2.635520 14 1 0 -2.608028 1.090192 1.460732 15 6 0 1.282894 1.234209 -0.284057 16 6 0 0.216012 0.583229 -1.108637 17 6 0 0.400987 -0.809754 -0.948594 18 6 0 1.648593 -1.016161 -0.180432 19 8 0 2.202975 0.247261 0.126697 20 1 0 -0.011429 1.076416 -2.063323 21 1 0 0.050356 -1.543767 -1.676550 22 8 0 2.249539 -1.984916 0.255504 23 8 0 1.500190 2.368289 0.107905 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2437000 0.8542350 0.6592778 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.3493849761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 -0.021571 -0.011258 0.007090 Ang= -2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.340142653894E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003762126 -0.000003088 0.001625786 2 6 0.008323484 -0.001954371 0.000904815 3 6 -0.001121639 0.000987161 0.000398603 4 6 0.006673690 -0.003360266 -0.000261931 5 6 -0.011483581 0.008423502 -0.001119141 6 6 -0.000027556 -0.003195153 -0.001265105 7 1 -0.001205244 0.002431437 0.000686679 8 1 -0.003108022 -0.001400752 -0.001895695 9 1 -0.003042594 0.001863526 0.000691979 10 1 0.000542768 -0.000221575 -0.000196889 11 1 0.002261725 0.001086705 0.001998952 12 1 0.001676003 -0.005668858 -0.000548904 13 1 0.003630917 0.001258201 0.001474843 14 1 -0.001357223 -0.001965594 -0.002444731 15 6 0.001840550 -0.000040769 -0.000716814 16 6 -0.002486238 0.005673961 0.000837855 17 6 -0.005235117 0.005319067 -0.002530770 18 6 0.002490843 -0.003270290 -0.001495975 19 8 0.001163372 -0.003980655 0.000173862 20 1 0.005623595 -0.001169447 0.000950301 21 1 0.001681565 -0.004883182 0.003380765 22 8 -0.001351374 0.001797266 0.000183103 23 8 -0.001727799 0.002273176 -0.000831588 ------------------------------------------------------------------- Cartesian Forces: Max 0.011483581 RMS 0.003192119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002701923 RMS 0.001216224 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06511 0.00366 0.00432 0.00644 0.00739 Eigenvalues --- 0.00889 0.01068 0.01318 0.01801 0.01879 Eigenvalues --- 0.02109 0.02171 0.02393 0.02580 0.02821 Eigenvalues --- 0.02990 0.03388 0.03555 0.03692 0.04068 Eigenvalues --- 0.04145 0.04226 0.04469 0.04818 0.05136 Eigenvalues --- 0.05390 0.06108 0.06146 0.06779 0.08166 Eigenvalues --- 0.09088 0.10389 0.10681 0.11322 0.12048 Eigenvalues --- 0.12304 0.14923 0.15578 0.16501 0.21324 Eigenvalues --- 0.23222 0.24837 0.29251 0.31772 0.33901 Eigenvalues --- 0.37207 0.39558 0.39697 0.40202 0.40232 Eigenvalues --- 0.40507 0.40577 0.40670 0.41021 0.41594 Eigenvalues --- 0.44713 0.45787 0.50446 0.52593 0.62317 Eigenvalues --- 0.68886 0.94760 0.96492 Eigenvectors required to have negative eigenvalues: R7 R14 D77 R5 D64 1 -0.69663 -0.43252 -0.15718 0.13255 0.12630 R20 R8 D20 D19 D84 1 0.11826 -0.11289 -0.11215 -0.11155 -0.10269 RFO step: Lambda0=5.262785084D-06 Lambda=-1.01485809D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06473662 RMS(Int)= 0.00216199 Iteration 2 RMS(Cart)= 0.00247672 RMS(Int)= 0.00069774 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00069773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82737 0.00131 0.00000 -0.00794 -0.00795 2.81941 R2 2.87051 -0.00028 0.00000 -0.00149 -0.00161 2.86890 R3 2.11601 -0.00064 0.00000 0.00142 0.00142 2.11742 R4 2.13078 -0.00066 0.00000 0.00051 0.00051 2.13130 R5 2.65299 0.00013 0.00000 -0.01212 -0.01219 2.64080 R6 2.08092 -0.00004 0.00000 0.00118 0.00118 2.08210 R7 3.97874 -0.00087 0.00000 0.06755 0.06732 4.04606 R8 2.64516 -0.00062 0.00000 -0.00238 -0.00169 2.64348 R9 2.07543 -0.00014 0.00000 0.00075 0.00075 2.07618 R10 2.62230 0.00111 0.00000 0.00760 0.00832 2.63062 R11 2.07953 -0.00011 0.00000 -0.00015 -0.00015 2.07938 R12 2.81128 0.00265 0.00000 0.02357 0.02361 2.83489 R13 2.08236 -0.00009 0.00000 -0.00081 -0.00081 2.08154 R14 4.34291 -0.00051 0.00000 -0.13830 -0.13852 4.20439 R15 2.13157 -0.00172 0.00000 -0.00067 -0.00067 2.13089 R16 2.12239 -0.00039 0.00000 0.00104 0.00104 2.12343 R17 2.82951 0.00028 0.00000 -0.00716 -0.00733 2.82218 R18 2.66534 0.00073 0.00000 0.00828 0.00806 2.67341 R19 2.30437 0.00054 0.00000 0.00032 0.00032 2.30470 R20 2.67263 0.00082 0.00000 -0.00777 -0.00824 2.66439 R21 2.07559 -0.00034 0.00000 -0.00231 -0.00231 2.07328 R22 2.79603 0.00034 0.00000 0.00748 0.00772 2.80375 R23 2.06287 0.00017 0.00000 -0.00141 -0.00141 2.06145 R24 2.67108 0.00010 0.00000 -0.00572 -0.00564 2.66544 R25 2.30644 -0.00004 0.00000 0.00032 0.00032 2.30677 A1 1.92241 0.00074 0.00000 0.02162 0.02076 1.94318 A2 1.97306 -0.00002 0.00000 -0.01764 -0.01750 1.95557 A3 1.84995 -0.00040 0.00000 0.00589 0.00616 1.85611 A4 1.92541 0.00000 0.00000 0.00361 0.00425 1.92966 A5 1.90710 -0.00026 0.00000 -0.00728 -0.00747 1.89963 A6 1.88315 -0.00011 0.00000 -0.00682 -0.00696 1.87619 A7 1.99655 0.00064 0.00000 0.03241 0.03124 2.02780 A8 2.05806 -0.00023 0.00000 -0.01303 -0.01441 2.04365 A9 1.78657 0.00120 0.00000 -0.01953 -0.01920 1.76737 A10 2.06948 0.00067 0.00000 0.02441 0.02388 2.09336 A11 1.70721 -0.00168 0.00000 -0.03033 -0.03052 1.67669 A12 1.74984 -0.00132 0.00000 -0.02396 -0.02360 1.72624 A13 2.05329 0.00048 0.00000 -0.00206 -0.00310 2.05019 A14 2.11704 -0.00015 0.00000 0.00151 0.00178 2.11881 A15 2.10827 -0.00037 0.00000 -0.00246 -0.00227 2.10599 A16 2.07586 -0.00045 0.00000 -0.00300 -0.00345 2.07241 A17 2.09890 0.00006 0.00000 -0.00105 -0.00129 2.09760 A18 2.10076 0.00030 0.00000 -0.00061 -0.00071 2.10005 A19 2.13498 0.00023 0.00000 -0.00695 -0.01009 2.12489 A20 2.13253 -0.00058 0.00000 -0.01529 -0.01644 2.11609 A21 1.44837 -0.00046 0.00000 0.06759 0.06782 1.51618 A22 2.00585 0.00004 0.00000 0.00808 0.00724 2.01309 A23 1.66499 0.00196 0.00000 0.02729 0.02712 1.69211 A24 1.74019 0.00063 0.00000 -0.00503 -0.00434 1.73585 A25 1.96479 -0.00062 0.00000 -0.00169 -0.00309 1.96171 A26 1.90467 0.00009 0.00000 0.00650 0.00676 1.91143 A27 1.93179 0.00030 0.00000 -0.00967 -0.00958 1.92221 A28 1.88840 0.00050 0.00000 0.02238 0.02279 1.91119 A29 1.93536 0.00029 0.00000 -0.02042 -0.02024 1.91513 A30 1.83338 -0.00056 0.00000 0.00471 0.00471 1.83809 A31 1.89754 0.00038 0.00000 0.00457 0.00406 1.90160 A32 2.35792 -0.00016 0.00000 -0.00228 -0.00204 2.35588 A33 2.02742 -0.00022 0.00000 -0.00210 -0.00187 2.02555 A34 1.98457 -0.00077 0.00000 -0.05637 -0.05584 1.92873 A35 1.86345 0.00058 0.00000 0.01494 0.01305 1.87649 A36 1.55529 -0.00113 0.00000 -0.02416 -0.02272 1.53257 A37 1.84700 -0.00021 0.00000 0.00372 0.00390 1.85090 A38 2.01639 0.00067 0.00000 0.03479 0.03335 2.04975 A39 2.17450 0.00055 0.00000 0.00742 0.00686 2.18136 A40 1.79225 -0.00005 0.00000 0.02237 0.02064 1.81289 A41 1.68401 0.00011 0.00000 0.00128 0.00250 1.68651 A42 1.71748 -0.00218 0.00000 -0.09482 -0.09405 1.62343 A43 1.88224 -0.00002 0.00000 0.00114 0.00063 1.88287 A44 2.14695 0.00113 0.00000 0.04550 0.04531 2.19226 A45 2.12146 0.00012 0.00000 -0.00426 -0.00699 2.11446 A46 1.89529 0.00034 0.00000 0.00067 0.00063 1.89592 A47 2.36219 0.00001 0.00000 -0.00566 -0.00577 2.35642 A48 2.02499 -0.00034 0.00000 0.00586 0.00574 2.03074 A49 1.88213 -0.00027 0.00000 0.00024 -0.00039 1.88174 D1 0.98368 -0.00143 0.00000 -0.06286 -0.06359 0.92009 D2 -2.74127 0.00058 0.00000 0.01776 0.01703 -2.72424 D3 -0.84213 -0.00034 0.00000 -0.02886 -0.02836 -0.87049 D4 -3.13670 -0.00088 0.00000 -0.05455 -0.05520 3.09129 D5 -0.57846 0.00113 0.00000 0.02607 0.02542 -0.55304 D6 1.32068 0.00021 0.00000 -0.02055 -0.01997 1.30071 D7 -1.07733 -0.00128 0.00000 -0.06883 -0.06934 -1.14667 D8 1.48090 0.00073 0.00000 0.01179 0.01129 1.49219 D9 -2.90315 -0.00019 0.00000 -0.03483 -0.03410 -2.93725 D10 -0.57702 0.00237 0.00000 0.09859 0.09859 -0.47844 D11 1.51988 0.00267 0.00000 0.13011 0.13012 1.65000 D12 -2.75395 0.00222 0.00000 0.13415 0.13431 -2.61964 D13 -2.76720 0.00186 0.00000 0.10315 0.10303 -2.66416 D14 -0.67029 0.00216 0.00000 0.13467 0.13457 -0.53572 D15 1.33906 0.00171 0.00000 0.13871 0.13876 1.47782 D16 1.44844 0.00216 0.00000 0.11377 0.11355 1.56199 D17 -2.73784 0.00246 0.00000 0.14529 0.14509 -2.59275 D18 -0.72849 0.00200 0.00000 0.14933 0.14928 -0.57921 D19 -0.71182 0.00109 0.00000 0.05154 0.05157 -0.66025 D20 2.53186 0.00160 0.00000 0.08502 0.08579 2.61764 D21 3.01719 -0.00061 0.00000 -0.01635 -0.01799 2.99920 D22 -0.02231 -0.00010 0.00000 0.01713 0.01622 -0.00609 D23 1.16318 0.00176 0.00000 0.02293 0.02194 1.18512 D24 -1.87632 0.00227 0.00000 0.05642 0.05615 -1.82017 D25 -0.59198 -0.00119 0.00000 -0.05146 -0.05109 -0.64307 D26 1.43817 -0.00151 0.00000 -0.06856 -0.06866 1.36951 D27 -2.64525 -0.00122 0.00000 -0.06640 -0.06709 -2.71235 D28 -2.63725 -0.00165 0.00000 -0.07092 -0.07002 -2.70727 D29 -0.60709 -0.00197 0.00000 -0.08802 -0.08760 -0.69469 D30 1.59267 -0.00168 0.00000 -0.08587 -0.08603 1.50664 D31 1.53362 -0.00151 0.00000 -0.08122 -0.08086 1.45276 D32 -2.71941 -0.00183 0.00000 -0.09832 -0.09843 -2.81784 D33 -0.51965 -0.00154 0.00000 -0.09617 -0.09687 -0.61651 D34 0.01944 -0.00118 0.00000 -0.06949 -0.06931 -0.04987 D35 -2.98988 -0.00049 0.00000 -0.02947 -0.02881 -3.01869 D36 3.05948 -0.00167 0.00000 -0.10255 -0.10301 2.95647 D37 0.05016 -0.00099 0.00000 -0.06253 -0.06251 -0.01235 D38 0.38100 0.00206 0.00000 0.10109 0.10111 0.48210 D39 -2.91845 -0.00045 0.00000 -0.01113 -0.00993 -2.92839 D40 -1.22409 0.00004 0.00000 0.02546 0.02648 -1.19761 D41 -2.89301 0.00135 0.00000 0.06100 0.06050 -2.83251 D42 0.09072 -0.00115 0.00000 -0.05123 -0.05054 0.04019 D43 1.78509 -0.00066 0.00000 -0.01464 -0.01413 1.77096 D44 -0.06395 -0.00254 0.00000 -0.11499 -0.11481 -0.17876 D45 -2.17022 -0.00261 0.00000 -0.13724 -0.13711 -2.30733 D46 2.11101 -0.00238 0.00000 -0.14470 -0.14458 1.96643 D47 -3.05830 -0.00014 0.00000 -0.00844 -0.00801 -3.06631 D48 1.11861 -0.00021 0.00000 -0.03070 -0.03031 1.08830 D49 -0.88334 0.00002 0.00000 -0.03815 -0.03778 -0.92112 D50 1.42136 -0.00184 0.00000 -0.01813 -0.01855 1.40281 D51 -0.68491 -0.00191 0.00000 -0.04038 -0.04085 -0.72577 D52 -2.68687 -0.00168 0.00000 -0.04784 -0.04832 -2.73519 D53 1.45503 -0.00109 0.00000 -0.08477 -0.08444 1.37059 D54 -2.90861 -0.00109 0.00000 -0.07868 -0.07873 -2.98734 D55 -0.75648 -0.00145 0.00000 -0.10488 -0.10428 -0.86076 D56 -0.67382 -0.00113 0.00000 -0.07775 -0.07816 -0.75198 D57 1.24573 -0.00113 0.00000 -0.07167 -0.07245 1.17328 D58 -2.88533 -0.00149 0.00000 -0.09787 -0.09800 -2.98333 D59 -2.70651 -0.00176 0.00000 -0.09164 -0.09138 -2.79788 D60 -0.78696 -0.00176 0.00000 -0.08555 -0.08567 -0.87262 D61 1.36517 -0.00212 0.00000 -0.11175 -0.11122 1.25395 D62 2.22856 -0.00087 0.00000 -0.05197 -0.05307 2.17548 D63 0.18879 -0.00102 0.00000 -0.04208 -0.04188 0.14691 D64 -2.29167 -0.00234 0.00000 -0.09521 -0.09643 -2.38810 D65 -0.88450 -0.00081 0.00000 -0.06073 -0.06131 -0.94581 D66 -2.92426 -0.00096 0.00000 -0.05084 -0.05012 -2.97438 D67 0.87846 -0.00229 0.00000 -0.10396 -0.10466 0.77379 D68 -0.18571 0.00093 0.00000 0.05234 0.05203 -0.13368 D69 2.93344 0.00089 0.00000 0.05920 0.05849 2.99193 D70 -0.46987 0.00151 0.00000 0.08156 0.08258 -0.38729 D71 -2.23603 0.00141 0.00000 0.07149 0.07187 -2.16416 D72 1.43187 -0.00079 0.00000 -0.00159 -0.00241 1.42946 D73 1.64997 0.00080 0.00000 0.02556 0.02629 1.67626 D74 -0.11620 0.00070 0.00000 0.01549 0.01558 -0.10062 D75 -2.73148 -0.00150 0.00000 -0.05760 -0.05869 -2.79017 D76 -2.22990 0.00229 0.00000 0.09816 0.09903 -2.13087 D77 2.28712 0.00219 0.00000 0.08809 0.08832 2.37544 D78 -0.32816 -0.00001 0.00000 0.01500 0.01405 -0.31412 D79 -1.83553 -0.00014 0.00000 -0.00914 -0.00789 -1.84342 D80 1.26232 0.00018 0.00000 0.01769 0.01898 1.28129 D81 0.00745 -0.00015 0.00000 0.01552 0.01530 0.02275 D82 3.10530 0.00017 0.00000 0.04235 0.04216 -3.13573 D83 2.63199 0.00239 0.00000 0.10535 0.10446 2.73644 D84 -0.55335 0.00270 0.00000 0.13219 0.13132 -0.42203 D85 0.11256 -0.00053 0.00000 -0.04269 -0.04220 0.07037 D86 -2.99482 -0.00078 0.00000 -0.06338 -0.06309 -3.05791 Item Value Threshold Converged? Maximum Force 0.002702 0.000450 NO RMS Force 0.001216 0.000300 NO Maximum Displacement 0.282649 0.001800 NO RMS Displacement 0.064469 0.001200 NO Predicted change in Energy=-7.949697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658563 -0.803280 -1.184748 2 6 0 1.816233 0.653737 -0.905080 3 6 0 2.341842 0.988185 0.345822 4 6 0 1.946900 0.211563 1.440222 5 6 0 1.015318 -0.803187 1.239522 6 6 0 0.874918 -1.495376 -0.083971 7 1 0 1.185017 -0.991139 -2.182727 8 1 0 1.990436 1.314595 -1.769305 9 1 0 2.936161 1.900654 0.491596 10 1 0 2.239502 0.503373 2.460038 11 1 0 0.526603 -1.306261 2.088868 12 1 0 -0.214741 -1.543091 -0.370143 13 1 0 1.204000 -2.565581 0.010892 14 1 0 2.700059 -1.234855 -1.216975 15 6 0 -1.156861 0.465660 -1.329787 16 6 0 -0.201527 1.214878 -0.460100 17 6 0 -0.474190 0.805648 0.861304 18 6 0 -1.669904 -0.072144 0.828786 19 8 0 -2.090983 -0.210487 -0.510256 20 1 0 0.060920 2.236898 -0.760596 21 1 0 -0.199480 1.351751 1.764803 22 8 0 -2.319657 -0.677359 1.666410 23 8 0 -1.285150 0.306431 -2.532116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491969 0.000000 3 C 2.453336 1.397453 0.000000 4 C 2.829048 2.390195 1.398868 0.000000 5 C 2.508157 2.713561 2.401536 1.392064 0.000000 6 C 1.518159 2.485755 2.916275 2.527043 1.500157 7 H 1.120491 2.176335 3.413140 3.892649 3.431605 8 H 2.221991 1.101801 2.168822 3.394059 3.806428 9 H 3.428358 2.181684 1.098665 2.175214 3.399968 10 H 3.915265 3.394966 2.171504 1.100361 2.166883 11 H 3.500126 3.803743 3.405552 2.177562 1.101505 12 H 2.172596 3.039255 3.668253 3.320982 2.156740 13 H 2.177588 3.402623 3.746480 3.210516 2.156656 14 H 1.127833 2.108365 2.740905 3.117702 3.009828 15 C 3.091579 3.009160 3.914284 4.167835 3.595787 16 C 2.838664 2.141085 2.677616 3.038684 2.905514 17 C 3.365058 2.896417 2.868637 2.559250 2.224867 18 C 3.958228 3.960600 4.177517 3.679077 2.813102 19 O 3.855573 4.021084 4.671148 4.504108 3.614156 20 H 3.460499 2.368206 2.825960 3.535888 3.762109 21 H 4.098333 3.417397 2.933258 2.452004 2.528915 22 O 4.896039 5.048760 5.123238 4.364041 3.364540 23 O 3.422325 3.519438 4.679998 5.121974 4.555070 6 7 8 9 10 6 C 0.000000 7 H 2.180641 0.000000 8 H 3.461310 2.477101 0.000000 9 H 4.014102 4.310565 2.519828 0.000000 10 H 3.511277 4.990068 4.313637 2.512468 0.000000 11 H 2.208691 4.333513 4.888475 4.317586 2.519239 12 H 1.127621 2.355724 3.871283 4.746594 4.268636 13 H 1.123670 2.700221 4.340893 4.814428 4.060673 14 H 2.163957 1.813127 2.703392 3.578599 4.093162 15 C 3.086397 2.886895 3.289277 4.704198 5.089154 16 C 2.940354 3.123533 2.555125 3.349791 3.871960 17 C 2.829902 3.904809 3.640537 3.600864 3.164087 18 C 3.055296 4.250216 4.698001 5.022097 4.275003 19 O 3.260250 3.760154 4.535313 5.543717 5.299561 20 H 3.879469 3.702199 2.364565 3.154054 4.257208 21 H 3.560677 4.794680 4.157767 3.428497 2.674272 22 O 3.733403 5.215080 5.860796 5.970759 4.775972 23 O 3.729050 2.812025 3.511088 5.431744 6.114210 11 12 13 14 15 11 H 0.000000 12 H 2.579227 0.000000 13 H 2.522446 1.789832 0.000000 14 H 3.956969 3.050933 2.348762 0.000000 15 C 4.202495 2.417352 4.069338 4.216671 0.000000 16 C 3.658354 2.759468 4.060691 3.872112 1.493435 17 C 2.639822 2.664648 3.860661 4.307987 2.320024 18 C 2.817001 2.391363 3.891722 4.963226 2.282956 19 O 3.848107 2.305591 4.083500 4.950037 1.414705 20 H 4.570589 3.810087 4.996562 4.384793 2.223568 21 H 2.774390 3.596990 4.515689 4.897842 3.358307 22 O 2.945368 3.054131 4.326925 5.815691 3.411127 23 O 5.218881 3.039842 4.572878 4.470687 1.219593 16 17 18 19 20 16 C 0.000000 17 C 1.409937 0.000000 18 C 2.339612 1.483680 0.000000 19 O 2.367325 2.351112 1.410490 0.000000 20 H 1.097134 2.228313 3.294475 3.268494 0.000000 21 H 2.229110 1.090874 2.250722 3.345784 2.688668 22 O 3.548109 2.500651 1.220688 2.237887 4.477768 23 O 2.508539 3.524510 3.403972 2.237072 2.945656 21 22 23 21 H 0.000000 22 O 2.936345 0.000000 23 O 4.553558 4.434600 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476676 1.062138 1.117004 2 6 0 -1.733767 1.064086 -0.352646 3 6 0 -2.375467 -0.065347 -0.867892 4 6 0 -2.029113 -1.307643 -0.326070 5 6 0 -1.031652 -1.360388 0.643534 6 6 0 -0.748453 -0.198078 1.548689 7 1 0 -0.914972 1.973812 1.446911 8 1 0 -1.872779 2.044181 -0.836438 9 1 0 -3.027368 -0.000827 -1.749893 10 1 0 -2.418016 -2.234404 -0.774026 11 1 0 -0.586806 -2.319052 0.954000 12 1 0 0.361701 -0.001926 1.573413 13 1 0 -1.026609 -0.463068 2.604645 14 1 0 -2.487714 1.087661 1.616163 15 6 0 1.269657 1.239469 -0.291566 16 6 0 0.208834 0.589366 -1.117622 17 6 0 0.395625 -0.800179 -0.968632 18 6 0 1.635143 -1.011328 -0.181029 19 8 0 2.169451 0.247534 0.164314 20 1 0 -0.082648 1.088443 -2.050178 21 1 0 0.020347 -1.567799 -1.646813 22 8 0 2.246662 -1.988301 0.221025 23 8 0 1.502646 2.380817 0.069611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2407977 0.8607525 0.6625263 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.7368351032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.017682 -0.005504 0.004442 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.416226209282E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001465457 -0.000820233 0.000876360 2 6 0.004668960 -0.000498504 -0.002425005 3 6 -0.000775427 0.000336546 0.001280230 4 6 0.002232111 -0.002700580 0.000131880 5 6 -0.004451095 0.000473803 -0.006949237 6 6 0.000359471 0.000789207 0.006044197 7 1 -0.001468094 0.001452051 0.000693574 8 1 -0.001677908 -0.000668799 -0.000294908 9 1 -0.001170711 0.000504295 0.000196502 10 1 0.000448178 -0.000418617 -0.000122536 11 1 0.000764605 0.000555680 0.000694133 12 1 0.002313176 -0.002872395 0.000618911 13 1 0.002445611 0.001277294 0.001210196 14 1 -0.000934029 -0.000969235 -0.002058849 15 6 -0.000192833 -0.001139418 -0.000174637 16 6 -0.002975680 0.005952148 0.000471360 17 6 -0.002188588 0.000153176 0.001528663 18 6 0.001001947 -0.000782871 -0.001224604 19 8 0.002463628 -0.001306149 -0.001676630 20 1 0.003625052 -0.001700391 0.000407648 21 1 -0.001180929 -0.000101933 0.001110868 22 8 -0.000396099 0.001154682 -0.000591913 23 8 -0.001445888 0.001330245 0.000253798 ------------------------------------------------------------------- Cartesian Forces: Max 0.006949237 RMS 0.002027847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005637776 RMS 0.000948219 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06492 0.00269 0.00455 0.00637 0.00808 Eigenvalues --- 0.00957 0.01054 0.01317 0.01817 0.01873 Eigenvalues --- 0.02109 0.02143 0.02348 0.02566 0.02825 Eigenvalues --- 0.02987 0.03375 0.03538 0.03680 0.04048 Eigenvalues --- 0.04116 0.04185 0.04434 0.04724 0.05087 Eigenvalues --- 0.05349 0.06063 0.06129 0.06772 0.08149 Eigenvalues --- 0.08966 0.10354 0.10598 0.11251 0.11886 Eigenvalues --- 0.12247 0.14822 0.15522 0.16272 0.21297 Eigenvalues --- 0.23153 0.24802 0.29222 0.31727 0.33783 Eigenvalues --- 0.37121 0.39544 0.39656 0.40200 0.40231 Eigenvalues --- 0.40504 0.40576 0.40659 0.41011 0.41570 Eigenvalues --- 0.44698 0.45775 0.50357 0.52441 0.62157 Eigenvalues --- 0.68796 0.94756 0.96490 Eigenvectors required to have negative eigenvalues: R7 R14 D77 R5 D64 1 -0.69712 -0.43325 -0.15841 0.13168 0.12994 R20 D20 R8 D19 D84 1 0.11835 -0.11399 -0.11226 -0.11190 -0.10162 RFO step: Lambda0=2.432814782D-06 Lambda=-6.78758346D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09785683 RMS(Int)= 0.00403190 Iteration 2 RMS(Cart)= 0.00495594 RMS(Int)= 0.00104160 Iteration 3 RMS(Cart)= 0.00000999 RMS(Int)= 0.00104156 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81941 0.00092 0.00000 -0.00333 -0.00282 2.81659 R2 2.86890 0.00050 0.00000 0.00933 0.01059 2.87949 R3 2.11742 -0.00024 0.00000 0.00236 0.00236 2.11979 R4 2.13130 -0.00043 0.00000 -0.00213 -0.00213 2.12916 R5 2.64080 0.00086 0.00000 -0.00068 -0.00127 2.63954 R6 2.08210 -0.00044 0.00000 -0.00122 -0.00122 2.08088 R7 4.04606 0.00006 0.00000 -0.06533 -0.06535 3.98071 R8 2.64348 0.00014 0.00000 0.00209 0.00055 2.64403 R9 2.07618 -0.00019 0.00000 0.00071 0.00071 2.07689 R10 2.63062 -0.00044 0.00000 -0.00360 -0.00448 2.62614 R11 2.07938 -0.00011 0.00000 -0.00089 -0.00089 2.07849 R12 2.83489 -0.00564 0.00000 -0.04570 -0.04533 2.78956 R13 2.08154 -0.00006 0.00000 0.00175 0.00175 2.08329 R14 4.20439 0.00244 0.00000 0.12021 0.12043 4.32482 R15 2.13089 -0.00227 0.00000 -0.00282 -0.00282 2.12807 R16 2.12343 -0.00040 0.00000 0.00339 0.00339 2.12681 R17 2.82218 0.00051 0.00000 -0.00536 -0.00577 2.81641 R18 2.67341 -0.00205 0.00000 -0.02043 -0.02079 2.65262 R19 2.30470 -0.00027 0.00000 0.00164 0.00164 2.30634 R20 2.66439 0.00123 0.00000 -0.00065 -0.00020 2.66419 R21 2.07328 -0.00083 0.00000 -0.00396 -0.00396 2.06932 R22 2.80375 -0.00035 0.00000 -0.00152 -0.00104 2.80271 R23 2.06145 0.00057 0.00000 0.00167 0.00167 2.06312 R24 2.66544 0.00026 0.00000 0.01263 0.01284 2.67828 R25 2.30677 -0.00077 0.00000 -0.00194 -0.00194 2.30482 A1 1.94318 -0.00038 0.00000 0.00876 0.00594 1.94912 A2 1.95557 0.00016 0.00000 -0.00933 -0.00802 1.94754 A3 1.85611 0.00010 0.00000 0.00838 0.00862 1.86473 A4 1.92966 0.00038 0.00000 -0.01025 -0.00983 1.91984 A5 1.89963 -0.00011 0.00000 0.00851 0.00960 1.90923 A6 1.87619 -0.00016 0.00000 -0.00522 -0.00558 1.87061 A7 2.02780 -0.00099 0.00000 0.01243 0.01208 2.03987 A8 2.04365 0.00073 0.00000 -0.00076 -0.00044 2.04321 A9 1.76737 0.00080 0.00000 -0.01328 -0.01533 1.75204 A10 2.09336 0.00076 0.00000 0.01278 0.01159 2.10495 A11 1.67669 -0.00051 0.00000 0.00220 0.00299 1.67968 A12 1.72624 -0.00123 0.00000 -0.03620 -0.03520 1.69104 A13 2.05019 0.00001 0.00000 0.00928 0.00928 2.05948 A14 2.11881 -0.00002 0.00000 -0.00478 -0.00489 2.11392 A15 2.10599 -0.00003 0.00000 -0.00716 -0.00733 2.09866 A16 2.07241 -0.00008 0.00000 -0.00658 -0.00694 2.06548 A17 2.09760 0.00004 0.00000 -0.00145 -0.00140 2.09620 A18 2.10005 0.00003 0.00000 0.00677 0.00696 2.10701 A19 2.12489 0.00022 0.00000 -0.00597 -0.00654 2.11835 A20 2.11609 -0.00013 0.00000 -0.01397 -0.01510 2.10099 A21 1.51618 -0.00008 0.00000 0.04827 0.04897 1.56515 A22 2.01309 -0.00046 0.00000 0.00935 0.01024 2.02333 A23 1.69211 0.00137 0.00000 -0.00797 -0.01024 1.68188 A24 1.73585 0.00021 0.00000 -0.00205 -0.00064 1.73521 A25 1.96171 0.00139 0.00000 0.02572 0.02344 1.98515 A26 1.91143 -0.00038 0.00000 0.01009 0.01048 1.92191 A27 1.92221 -0.00012 0.00000 -0.02162 -0.02060 1.90161 A28 1.91119 -0.00047 0.00000 -0.00669 -0.00671 1.90448 A29 1.91513 -0.00072 0.00000 -0.01460 -0.01342 1.90171 A30 1.83809 0.00020 0.00000 0.00577 0.00543 1.84353 A31 1.90160 0.00026 0.00000 0.00113 0.00018 1.90179 A32 2.35588 0.00036 0.00000 -0.00532 -0.00490 2.35098 A33 2.02555 -0.00061 0.00000 0.00445 0.00487 2.03042 A34 1.92873 -0.00075 0.00000 -0.12122 -0.12005 1.80868 A35 1.87649 0.00042 0.00000 0.07127 0.07008 1.94658 A36 1.53257 -0.00061 0.00000 -0.02414 -0.02438 1.50820 A37 1.85090 -0.00011 0.00000 0.01429 0.01504 1.86594 A38 2.04975 0.00017 0.00000 0.01899 0.01505 2.06480 A39 2.18136 0.00059 0.00000 0.01036 0.01113 2.19249 A40 1.81289 -0.00056 0.00000 -0.04191 -0.04442 1.76847 A41 1.68651 0.00052 0.00000 -0.00327 -0.00265 1.68386 A42 1.62343 0.00002 0.00000 0.01845 0.01950 1.64293 A43 1.88287 -0.00072 0.00000 -0.01302 -0.01450 1.86837 A44 2.19226 0.00026 0.00000 0.01191 0.01358 2.20584 A45 2.11446 0.00049 0.00000 0.01251 0.01207 2.12654 A46 1.89592 0.00035 0.00000 0.00447 0.00481 1.90073 A47 2.35642 0.00013 0.00000 0.00569 0.00548 2.36189 A48 2.03074 -0.00048 0.00000 -0.00997 -0.01018 2.02056 A49 1.88174 0.00030 0.00000 0.00218 0.00150 1.88324 D1 0.92009 -0.00145 0.00000 -0.08851 -0.08805 0.83204 D2 -2.72424 -0.00027 0.00000 -0.03691 -0.03647 -2.76070 D3 -0.87049 -0.00099 0.00000 -0.08768 -0.08673 -0.95722 D4 3.09129 -0.00112 0.00000 -0.10235 -0.10246 2.98883 D5 -0.55304 0.00006 0.00000 -0.05075 -0.05087 -0.60391 D6 1.30071 -0.00066 0.00000 -0.10152 -0.10114 1.19957 D7 -1.14667 -0.00117 0.00000 -0.10859 -0.10832 -1.25499 D8 1.49219 0.00002 0.00000 -0.05699 -0.05673 1.43546 D9 -2.93725 -0.00071 0.00000 -0.10776 -0.10700 -3.04425 D10 -0.47844 0.00131 0.00000 0.10864 0.10941 -0.36903 D11 1.65000 0.00139 0.00000 0.12460 0.12476 1.77477 D12 -2.61964 0.00134 0.00000 0.12511 0.12552 -2.49412 D13 -2.66416 0.00110 0.00000 0.12197 0.12275 -2.54141 D14 -0.53572 0.00118 0.00000 0.13793 0.13811 -0.39761 D15 1.47782 0.00113 0.00000 0.13843 0.13887 1.61669 D16 1.56199 0.00114 0.00000 0.12916 0.12953 1.69153 D17 -2.59275 0.00121 0.00000 0.14512 0.14489 -2.44786 D18 -0.57921 0.00117 0.00000 0.14563 0.14565 -0.43356 D19 -0.66025 0.00047 0.00000 0.02713 0.02748 -0.63277 D20 2.61764 0.00077 0.00000 0.04974 0.05058 2.66822 D21 2.99920 -0.00072 0.00000 -0.02192 -0.02239 2.97680 D22 -0.00609 -0.00042 0.00000 0.00069 0.00070 -0.00539 D23 1.18512 0.00086 0.00000 0.01625 0.01457 1.19969 D24 -1.82017 0.00116 0.00000 0.03886 0.03767 -1.78251 D25 -0.64307 -0.00152 0.00000 -0.04818 -0.04717 -0.69024 D26 1.36951 -0.00181 0.00000 -0.05481 -0.05835 1.31116 D27 -2.71235 -0.00133 0.00000 -0.03950 -0.04213 -2.75447 D28 -2.70727 -0.00052 0.00000 -0.05877 -0.05712 -2.76439 D29 -0.69469 -0.00081 0.00000 -0.06539 -0.06830 -0.76298 D30 1.50664 -0.00033 0.00000 -0.05008 -0.05207 1.45457 D31 1.45276 -0.00090 0.00000 -0.06454 -0.06228 1.39048 D32 -2.81784 -0.00120 0.00000 -0.07117 -0.07346 -2.89130 D33 -0.61651 -0.00071 0.00000 -0.05586 -0.05723 -0.67374 D34 -0.04987 -0.00013 0.00000 -0.00798 -0.00797 -0.05784 D35 -3.01869 -0.00006 0.00000 -0.00048 0.00009 -3.01860 D36 2.95647 -0.00042 0.00000 -0.03023 -0.03067 2.92580 D37 -0.01235 -0.00035 0.00000 -0.02273 -0.02261 -0.03496 D38 0.48210 0.00141 0.00000 0.04594 0.04555 0.52765 D39 -2.92839 -0.00034 0.00000 -0.00060 0.00020 -2.92818 D40 -1.19761 -0.00015 0.00000 0.02563 0.02773 -1.16988 D41 -2.83251 0.00134 0.00000 0.03758 0.03657 -2.79594 D42 0.04019 -0.00041 0.00000 -0.00896 -0.00877 0.03141 D43 1.77096 -0.00022 0.00000 0.01728 0.01876 1.78972 D44 -0.17876 -0.00188 0.00000 -0.09863 -0.09882 -0.27758 D45 -2.30733 -0.00201 0.00000 -0.12412 -0.12357 -2.43091 D46 1.96643 -0.00158 0.00000 -0.11911 -0.11898 1.84745 D47 -3.06631 -0.00027 0.00000 -0.05143 -0.05184 -3.11815 D48 1.08830 -0.00040 0.00000 -0.07691 -0.07659 1.01171 D49 -0.92112 0.00003 0.00000 -0.07191 -0.07200 -0.99311 D50 1.40281 -0.00110 0.00000 -0.04724 -0.04820 1.35461 D51 -0.72577 -0.00123 0.00000 -0.07273 -0.07295 -0.79871 D52 -2.73519 -0.00080 0.00000 -0.06773 -0.06835 -2.80354 D53 1.37059 -0.00053 0.00000 -0.10247 -0.10070 1.26989 D54 -2.98734 -0.00124 0.00000 -0.12620 -0.12554 -3.11288 D55 -0.86076 -0.00067 0.00000 -0.11081 -0.11022 -0.97099 D56 -0.75198 -0.00075 0.00000 -0.10166 -0.09954 -0.85152 D57 1.17328 -0.00147 0.00000 -0.12539 -0.12438 1.04890 D58 -2.98333 -0.00089 0.00000 -0.11000 -0.10907 -3.09240 D59 -2.79788 -0.00067 0.00000 -0.10892 -0.10748 -2.90536 D60 -0.87262 -0.00138 0.00000 -0.13265 -0.13232 -1.00494 D61 1.25395 -0.00081 0.00000 -0.11725 -0.11700 1.13695 D62 2.17548 -0.00038 0.00000 -0.02093 -0.02210 2.15339 D63 0.14691 -0.00043 0.00000 -0.05187 -0.05182 0.09509 D64 -2.38810 -0.00148 0.00000 -0.11207 -0.11340 -2.50150 D65 -0.94581 -0.00049 0.00000 -0.03805 -0.03868 -0.98449 D66 -2.97438 -0.00054 0.00000 -0.06899 -0.06841 -3.04279 D67 0.77379 -0.00159 0.00000 -0.12918 -0.12999 0.64381 D68 -0.13368 0.00057 0.00000 0.06135 0.06059 -0.07309 D69 2.99193 0.00066 0.00000 0.07470 0.07363 3.06555 D70 -0.38729 0.00104 0.00000 0.09808 0.09850 -0.28879 D71 -2.16416 0.00091 0.00000 0.12181 0.12178 -2.04238 D72 1.42946 0.00074 0.00000 0.09377 0.09377 1.52324 D73 1.67626 0.00032 0.00000 0.00014 0.00065 1.67691 D74 -0.10062 0.00018 0.00000 0.02387 0.02394 -0.07668 D75 -2.79017 0.00001 0.00000 -0.00417 -0.00408 -2.79425 D76 -2.13087 0.00126 0.00000 0.07029 0.07000 -2.06088 D77 2.37544 0.00112 0.00000 0.09403 0.09328 2.46872 D78 -0.31412 0.00095 0.00000 0.06599 0.06526 -0.24885 D79 -1.84342 0.00079 0.00000 0.06150 0.06329 -1.78013 D80 1.28129 0.00080 0.00000 0.07636 0.07792 1.35922 D81 0.02275 0.00023 0.00000 0.01243 0.01189 0.03464 D82 -3.13573 0.00024 0.00000 0.02729 0.02653 -3.10920 D83 2.73644 0.00034 0.00000 0.03921 0.03927 2.77572 D84 -0.42203 0.00035 0.00000 0.05406 0.05390 -0.36813 D85 0.07037 -0.00048 0.00000 -0.04567 -0.04514 0.02523 D86 -3.05791 -0.00049 0.00000 -0.05753 -0.05670 -3.11461 Item Value Threshold Converged? Maximum Force 0.005638 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.470551 0.001800 NO RMS Displacement 0.098310 0.001200 NO Predicted change in Energy=-5.502548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545492 -0.802162 -1.181985 2 6 0 1.772981 0.645728 -0.911082 3 6 0 2.355651 0.974790 0.314976 4 6 0 2.006479 0.211171 1.434181 5 6 0 1.049475 -0.784763 1.280887 6 6 0 0.881262 -1.498246 -0.000411 7 1 0 0.936012 -0.957441 -2.110816 8 1 0 1.893192 1.305986 -1.784097 9 1 0 2.948293 1.892658 0.434075 10 1 0 2.352019 0.509172 2.434958 11 1 0 0.602295 -1.268992 2.164576 12 1 0 -0.217538 -1.640030 -0.202142 13 1 0 1.307364 -2.535102 0.099733 14 1 0 2.557085 -1.262527 -1.366937 15 6 0 -1.039708 0.497526 -1.363877 16 6 0 -0.180884 1.248930 -0.405207 17 6 0 -0.536723 0.817771 0.889049 18 6 0 -1.681347 -0.113175 0.737901 19 8 0 -1.969609 -0.266359 -0.641277 20 1 0 0.135684 2.261770 -0.675477 21 1 0 -0.345274 1.348222 1.823877 22 8 0 -2.391779 -0.745438 1.501510 23 8 0 -1.096444 0.411125 -2.579954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490478 0.000000 3 C 2.460652 1.396784 0.000000 4 C 2.843180 2.396584 1.399161 0.000000 5 C 2.512384 2.715602 2.394808 1.389691 0.000000 6 C 1.523762 2.494214 2.896410 2.499254 1.476170 7 H 1.121742 2.170260 3.410771 3.883112 3.397991 8 H 2.219847 1.101157 2.174780 3.401288 3.804894 9 H 3.441156 2.178449 1.099041 2.171318 3.389865 10 H 3.930949 3.398517 2.170515 1.099890 2.168587 11 H 3.508136 3.807405 3.395560 2.167047 1.102431 12 H 2.184122 3.112788 3.704861 3.324267 2.129831 13 H 2.168545 3.369900 3.669410 3.132336 2.127279 14 H 1.126706 2.112832 2.806242 3.212665 3.084173 15 C 2.899229 2.852754 3.817694 4.146128 3.606068 16 C 2.791189 2.106503 2.651005 3.040535 2.914208 17 C 3.353950 2.933394 2.952971 2.670769 2.288597 18 C 3.817480 3.902238 4.202367 3.766971 2.864132 19 O 3.596579 3.861565 4.600299 4.510526 3.616397 20 H 3.410540 2.312540 2.750558 3.486472 3.734131 21 H 4.151427 3.529944 3.116284 2.641115 2.605722 22 O 4.765130 5.010107 5.187016 4.501590 3.448544 23 O 3.225865 3.327728 4.540407 5.077538 4.576157 6 7 8 9 10 6 C 0.000000 7 H 2.179284 0.000000 8 H 3.474082 2.479120 0.000000 9 H 3.994950 4.318427 2.525413 0.000000 10 H 3.481936 4.981977 4.318085 2.504618 0.000000 11 H 2.194892 4.299699 4.887631 4.300508 2.509285 12 H 1.126126 2.332305 3.954335 4.786141 4.263331 13 H 1.125461 2.741067 4.318097 4.733866 3.976454 14 H 2.175164 1.809506 2.685523 3.654022 4.199450 15 C 3.087437 2.564823 3.071171 4.591642 5.092651 16 C 2.973044 3.004103 2.491261 3.303109 3.876775 17 C 2.857578 3.784113 3.645346 3.675285 3.290881 18 C 3.005078 3.959614 4.599111 5.054626 4.419883 19 O 3.171076 3.328629 4.324296 5.477545 5.361077 20 H 3.892212 3.614421 2.287224 3.046000 4.202207 21 H 3.596497 4.737044 4.246173 3.616012 2.890124 22 O 3.679033 4.916100 5.776203 6.051061 4.994897 23 O 3.769756 2.494783 3.220572 5.257300 6.086941 11 12 13 14 15 11 H 0.000000 12 H 2.532025 0.000000 13 H 2.522644 1.793770 0.000000 14 H 4.036438 3.032786 2.309193 0.000000 15 C 4.273961 2.568022 4.104599 4.004337 0.000000 16 C 3.681995 2.896320 4.097407 3.837814 1.490380 17 C 2.697946 2.708017 3.907100 4.357609 2.330499 18 C 2.930245 2.314671 3.899408 4.869873 2.280818 19 O 3.936087 2.269265 4.053991 4.691471 1.403705 20 H 4.555206 3.946245 4.998376 4.331509 2.228900 21 H 2.804242 3.612577 4.558957 5.041923 3.371601 22 O 3.110988 2.903454 4.341836 5.743399 3.403454 23 O 5.312163 3.260936 4.651803 4.197713 1.220462 16 17 18 19 20 16 C 0.000000 17 C 1.409829 0.000000 18 C 2.326675 1.483129 0.000000 19 O 2.356134 2.360169 1.417284 0.000000 20 H 1.095037 2.232712 3.307507 3.290116 0.000000 21 H 2.237342 1.091758 2.258344 3.364866 2.704193 22 O 3.535693 2.501992 1.219659 2.235907 4.491173 23 O 2.503935 3.537319 3.409569 2.231562 2.927466 21 22 23 21 H 0.000000 22 O 2.945423 0.000000 23 O 4.564661 4.435524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297738 1.015913 1.171027 2 6 0 -1.647871 1.102429 -0.275157 3 6 0 -2.384379 0.043437 -0.810970 4 6 0 -2.113828 -1.247417 -0.343903 5 6 0 -1.082911 -1.414749 0.572858 6 6 0 -0.726165 -0.349949 1.530988 7 1 0 -0.579248 1.823541 1.470716 8 1 0 -1.712241 2.109551 -0.715733 9 1 0 -3.045095 0.191763 -1.676617 10 1 0 -2.587949 -2.117486 -0.821341 11 1 0 -0.706976 -2.423343 0.811112 12 1 0 0.395200 -0.290482 1.615639 13 1 0 -1.092425 -0.641302 2.554526 14 1 0 -2.250134 1.186816 1.748260 15 6 0 1.201481 1.241591 -0.281042 16 6 0 0.193615 0.563524 -1.144561 17 6 0 0.429536 -0.822441 -1.039393 18 6 0 1.642023 -0.994911 -0.202853 19 8 0 2.092312 0.280191 0.221471 20 1 0 -0.155918 1.084678 -2.041963 21 1 0 0.100469 -1.590567 -1.741983 22 8 0 2.302075 -1.945508 0.182196 23 8 0 1.399579 2.395601 0.063260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2396969 0.8777065 0.6736928 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1410426359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.016381 -0.006145 0.001648 Ang= -2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.446571493590E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002052604 -0.001612357 0.001873935 2 6 0.007469344 -0.002286574 0.001403716 3 6 -0.000279717 0.002396338 -0.002867755 4 6 -0.004587807 -0.001308033 0.001646630 5 6 0.003244485 0.007230163 0.009581911 6 6 -0.000310333 -0.006972062 -0.007983361 7 1 -0.000307199 0.000907326 0.000072404 8 1 0.001012135 -0.000849558 -0.000941738 9 1 -0.000159012 0.000237823 -0.000089391 10 1 0.000025719 -0.000212808 -0.000000906 11 1 -0.000850599 0.001084425 0.000089123 12 1 0.001993954 -0.003569648 -0.002012734 13 1 0.001200656 0.000258541 0.000682260 14 1 -0.001020658 -0.000772787 -0.000688404 15 6 -0.001589161 0.001066789 -0.001569061 16 6 -0.003989752 0.008410933 0.004385316 17 6 0.001794323 -0.001165949 -0.006888685 18 6 0.000555069 0.000132504 -0.000497937 19 8 -0.002121775 -0.002244286 0.003633515 20 1 0.000661530 0.001324974 0.001548562 21 1 0.000962097 -0.003005535 -0.000641847 22 8 -0.000574791 0.000011900 0.000358503 23 8 -0.001075905 0.000937878 -0.001094056 ------------------------------------------------------------------- Cartesian Forces: Max 0.009581911 RMS 0.002988774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010788105 RMS 0.001764143 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06481 -0.00097 0.00444 0.00718 0.00801 Eigenvalues --- 0.01021 0.01170 0.01316 0.01813 0.01868 Eigenvalues --- 0.02110 0.02236 0.02485 0.02641 0.02838 Eigenvalues --- 0.03144 0.03412 0.03588 0.03680 0.04028 Eigenvalues --- 0.04104 0.04154 0.04450 0.04718 0.05029 Eigenvalues --- 0.05319 0.06076 0.06123 0.06810 0.08144 Eigenvalues --- 0.08876 0.10285 0.10576 0.11204 0.11785 Eigenvalues --- 0.12160 0.14717 0.15468 0.16163 0.21260 Eigenvalues --- 0.23061 0.25108 0.29166 0.31648 0.33634 Eigenvalues --- 0.37005 0.39531 0.39612 0.40196 0.40230 Eigenvalues --- 0.40507 0.40575 0.40649 0.41016 0.41570 Eigenvalues --- 0.44682 0.45758 0.50257 0.52348 0.61946 Eigenvalues --- 0.68578 0.94753 0.96492 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 R5 1 -0.68896 -0.44424 -0.16825 0.14549 0.13065 D20 R20 D19 D67 R8 1 -0.11959 0.11715 -0.11458 0.11419 -0.11071 RFO step: Lambda0=4.951719984D-04 Lambda=-8.80036207D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.05944916 RMS(Int)= 0.00324550 Iteration 2 RMS(Cart)= 0.00515592 RMS(Int)= 0.00052811 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00052809 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81659 0.00392 0.00000 -0.00230 -0.00247 2.81413 R2 2.87949 -0.00079 0.00000 -0.00256 -0.00350 2.87600 R3 2.11979 -0.00002 0.00000 0.00229 0.00229 2.12207 R4 2.12916 -0.00049 0.00000 -0.00217 -0.00217 2.12700 R5 2.63954 -0.00199 0.00000 0.00018 0.00028 2.63982 R6 2.08088 0.00035 0.00000 0.00189 0.00189 2.08278 R7 3.98071 0.00754 0.00000 0.07788 0.07764 4.05835 R8 2.64403 0.00119 0.00000 -0.00377 -0.00274 2.64129 R9 2.07689 0.00010 0.00000 -0.00003 -0.00003 2.07686 R10 2.62614 -0.00308 0.00000 0.01172 0.01258 2.63872 R11 2.07849 -0.00005 0.00000 -0.00001 -0.00001 2.07848 R12 2.78956 0.01079 0.00000 0.03743 0.03682 2.82638 R13 2.08329 -0.00006 0.00000 -0.00018 -0.00018 2.08311 R14 4.32482 0.00016 0.00000 -0.23476 -0.23462 4.09020 R15 2.12807 -0.00114 0.00000 0.00136 0.00136 2.12943 R16 2.12681 0.00028 0.00000 -0.00042 -0.00042 2.12639 R17 2.81641 0.00350 0.00000 0.00445 0.00420 2.82061 R18 2.65262 0.00274 0.00000 0.01478 0.01452 2.66714 R19 2.30634 0.00107 0.00000 -0.00142 -0.00142 2.30492 R20 2.66419 -0.00152 0.00000 -0.00093 -0.00079 2.66340 R21 2.06932 0.00103 0.00000 -0.00047 -0.00047 2.06885 R22 2.80271 0.00022 0.00000 0.00289 0.00320 2.80591 R23 2.06312 -0.00184 0.00000 0.00012 0.00012 2.06325 R24 2.67828 -0.00228 0.00000 -0.01616 -0.01608 2.66220 R25 2.30482 0.00055 0.00000 0.00122 0.00122 2.30604 A1 1.94912 0.00166 0.00000 0.01399 0.01355 1.96266 A2 1.94754 0.00011 0.00000 -0.01568 -0.01549 1.93205 A3 1.86473 -0.00101 0.00000 0.00754 0.00747 1.87220 A4 1.91984 -0.00066 0.00000 -0.00514 -0.00510 1.91473 A5 1.90923 -0.00033 0.00000 0.00509 0.00518 1.91441 A6 1.87061 0.00015 0.00000 -0.00584 -0.00587 1.86474 A7 2.03987 0.00054 0.00000 0.01982 0.01967 2.05955 A8 2.04321 -0.00036 0.00000 -0.00571 -0.00637 2.03684 A9 1.75204 0.00334 0.00000 0.00147 0.00225 1.75429 A10 2.10495 -0.00037 0.00000 -0.00509 -0.00444 2.10051 A11 1.67968 -0.00314 0.00000 -0.03541 -0.03648 1.64320 A12 1.69104 0.00030 0.00000 0.01426 0.01467 1.70571 A13 2.05948 0.00002 0.00000 -0.00595 -0.00685 2.05263 A14 2.11392 -0.00026 0.00000 -0.00094 -0.00048 2.11344 A15 2.09866 0.00025 0.00000 0.00706 0.00745 2.10611 A16 2.06548 0.00092 0.00000 -0.00132 -0.00152 2.06395 A17 2.09620 -0.00029 0.00000 0.00370 0.00377 2.09997 A18 2.10701 -0.00051 0.00000 -0.00291 -0.00282 2.10419 A19 2.11835 0.00045 0.00000 -0.00895 -0.01023 2.10813 A20 2.10099 -0.00050 0.00000 -0.00349 -0.00304 2.09795 A21 1.56515 -0.00320 0.00000 0.03425 0.03395 1.59911 A22 2.02333 0.00007 0.00000 0.00016 0.00001 2.02334 A23 1.68188 0.00350 0.00000 0.03516 0.03554 1.71742 A24 1.73521 -0.00028 0.00000 -0.03037 -0.03012 1.70508 A25 1.98515 -0.00314 0.00000 -0.00968 -0.01046 1.97469 A26 1.92191 -0.00072 0.00000 -0.01178 -0.01162 1.91029 A27 1.90161 0.00167 0.00000 0.00155 0.00153 1.90315 A28 1.90448 0.00261 0.00000 0.03335 0.03363 1.93811 A29 1.90171 0.00085 0.00000 -0.02128 -0.02113 1.88058 A30 1.84353 -0.00113 0.00000 0.00891 0.00896 1.85249 A31 1.90179 -0.00010 0.00000 0.00565 0.00518 1.90696 A32 2.35098 0.00020 0.00000 0.00142 0.00163 2.35261 A33 2.03042 -0.00010 0.00000 -0.00704 -0.00683 2.02358 A34 1.80868 0.00293 0.00000 0.00322 0.00248 1.81116 A35 1.94658 -0.00294 0.00000 -0.03752 -0.03872 1.90786 A36 1.50820 0.00107 0.00000 0.03078 0.03133 1.53952 A37 1.86594 -0.00127 0.00000 -0.01330 -0.01242 1.85352 A38 2.06480 0.00017 0.00000 0.02621 0.02584 2.09063 A39 2.19249 0.00069 0.00000 -0.00878 -0.00921 2.18328 A40 1.76847 0.00303 0.00000 0.06234 0.06096 1.82943 A41 1.68386 0.00113 0.00000 0.03744 0.03693 1.72079 A42 1.64293 -0.00350 0.00000 -0.07821 -0.07805 1.56489 A43 1.86837 0.00103 0.00000 0.01143 0.01033 1.87869 A44 2.20584 0.00022 0.00000 0.01116 0.01176 2.21761 A45 2.12654 -0.00133 0.00000 -0.02714 -0.02672 2.09982 A46 1.90073 0.00129 0.00000 -0.00128 -0.00094 1.89980 A47 2.36189 -0.00064 0.00000 -0.00489 -0.00510 2.35680 A48 2.02056 -0.00065 0.00000 0.00619 0.00599 2.02655 A49 1.88324 -0.00093 0.00000 -0.00123 -0.00148 1.88176 D1 0.83204 -0.00032 0.00000 -0.04098 -0.04121 0.79083 D2 -2.76070 -0.00085 0.00000 -0.02233 -0.02214 -2.78285 D3 -0.95722 0.00129 0.00000 -0.00665 -0.00578 -0.96301 D4 2.98883 0.00013 0.00000 -0.04895 -0.04943 2.93940 D5 -0.60391 -0.00040 0.00000 -0.03030 -0.03037 -0.63428 D6 1.19957 0.00175 0.00000 -0.01462 -0.01401 1.18557 D7 -1.25499 -0.00024 0.00000 -0.05994 -0.06039 -1.31538 D8 1.43546 -0.00076 0.00000 -0.04129 -0.04133 1.39413 D9 -3.04425 0.00138 0.00000 -0.02561 -0.02497 -3.06922 D10 -0.36903 0.00160 0.00000 0.07967 0.07968 -0.28935 D11 1.77477 0.00220 0.00000 0.10737 0.10724 1.88201 D12 -2.49412 0.00140 0.00000 0.11242 0.11241 -2.38171 D13 -2.54141 0.00075 0.00000 0.09369 0.09381 -2.44760 D14 -0.39761 0.00135 0.00000 0.12140 0.12138 -0.27623 D15 1.61669 0.00056 0.00000 0.12645 0.12655 1.74323 D16 1.69153 0.00115 0.00000 0.10078 0.10087 1.79240 D17 -2.44786 0.00176 0.00000 0.12849 0.12844 -2.31942 D18 -0.43356 0.00096 0.00000 0.13354 0.13361 -0.29995 D19 -0.63277 -0.00038 0.00000 0.01116 0.01092 -0.62184 D20 2.66822 -0.00048 0.00000 0.00935 0.00939 2.67761 D21 2.97680 0.00015 0.00000 -0.00835 -0.00866 2.96814 D22 -0.00539 0.00005 0.00000 -0.01016 -0.01020 -0.01559 D23 1.19969 0.00185 0.00000 -0.00184 -0.00242 1.19727 D24 -1.78251 0.00175 0.00000 -0.00365 -0.00395 -1.78646 D25 -0.69024 -0.00064 0.00000 -0.05402 -0.05352 -0.74377 D26 1.31116 -0.00183 0.00000 -0.08456 -0.08323 1.22793 D27 -2.75447 -0.00124 0.00000 -0.08866 -0.08834 -2.84281 D28 -2.76439 -0.00111 0.00000 -0.06545 -0.06485 -2.82924 D29 -0.76298 -0.00230 0.00000 -0.09599 -0.09456 -0.85754 D30 1.45457 -0.00171 0.00000 -0.10009 -0.09967 1.35490 D31 1.39048 -0.00012 0.00000 -0.05567 -0.05548 1.33501 D32 -2.89130 -0.00132 0.00000 -0.08621 -0.08519 -2.97649 D33 -0.67374 -0.00073 0.00000 -0.09031 -0.09030 -0.76404 D34 -0.05784 0.00074 0.00000 -0.01647 -0.01648 -0.07432 D35 -3.01860 0.00006 0.00000 -0.01287 -0.01268 -3.03129 D36 2.92580 0.00079 0.00000 -0.01542 -0.01570 2.91011 D37 -0.03496 0.00011 0.00000 -0.01182 -0.01190 -0.04686 D38 0.52765 0.00015 0.00000 0.05193 0.05201 0.57966 D39 -2.92818 0.00025 0.00000 0.00561 0.00583 -2.92235 D40 -1.16988 -0.00203 0.00000 -0.00971 -0.00936 -1.17924 D41 -2.79594 0.00086 0.00000 0.04902 0.04891 -2.74703 D42 0.03141 0.00096 0.00000 0.00270 0.00273 0.03415 D43 1.78972 -0.00132 0.00000 -0.01262 -0.01246 1.77726 D44 -0.27758 -0.00097 0.00000 -0.08362 -0.08359 -0.36117 D45 -2.43091 0.00021 0.00000 -0.08665 -0.08640 -2.51730 D46 1.84745 -0.00032 0.00000 -0.10371 -0.10340 1.74405 D47 -3.11815 -0.00097 0.00000 -0.03871 -0.03887 3.12617 D48 1.01171 0.00021 0.00000 -0.04175 -0.04167 0.97004 D49 -0.99311 -0.00032 0.00000 -0.05881 -0.05868 -1.05179 D50 1.35461 -0.00252 0.00000 -0.02280 -0.02339 1.33122 D51 -0.79871 -0.00134 0.00000 -0.02583 -0.02620 -0.82491 D52 -2.80354 -0.00187 0.00000 -0.04289 -0.04320 -2.84674 D53 1.26989 0.00039 0.00000 -0.06189 -0.06338 1.20651 D54 -3.11288 0.00231 0.00000 -0.02891 -0.02792 -3.14080 D55 -0.97099 0.00050 0.00000 -0.06479 -0.06437 -1.03536 D56 -0.85152 0.00013 0.00000 -0.05941 -0.06171 -0.91323 D57 1.04890 0.00205 0.00000 -0.02642 -0.02625 1.02265 D58 -3.09240 0.00024 0.00000 -0.06231 -0.06270 3.12809 D59 -2.90536 -0.00075 0.00000 -0.06175 -0.06339 -2.96875 D60 -1.00494 0.00117 0.00000 -0.02876 -0.02793 -1.03287 D61 1.13695 -0.00064 0.00000 -0.06465 -0.06438 1.07257 D62 2.15339 -0.00266 0.00000 -0.06143 -0.06217 2.09121 D63 0.09509 -0.00016 0.00000 -0.01468 -0.01450 0.08059 D64 -2.50150 0.00026 0.00000 -0.01651 -0.01630 -2.51780 D65 -0.98449 -0.00255 0.00000 -0.07384 -0.07450 -1.05899 D66 -3.04279 -0.00006 0.00000 -0.02709 -0.02683 -3.06962 D67 0.64381 0.00036 0.00000 -0.02892 -0.02863 0.61517 D68 -0.07309 0.00021 0.00000 0.02929 0.02926 -0.04384 D69 3.06555 0.00013 0.00000 0.03915 0.03900 3.10456 D70 -0.28879 0.00126 0.00000 0.08106 0.08182 -0.20697 D71 -2.04238 -0.00129 0.00000 0.01598 0.01571 -2.02667 D72 1.52324 -0.00076 0.00000 0.03400 0.03392 1.55715 D73 1.67691 0.00257 0.00000 0.05898 0.05999 1.73690 D74 -0.07668 0.00002 0.00000 -0.00611 -0.00611 -0.08279 D75 -2.79425 0.00055 0.00000 0.01191 0.01209 -2.78216 D76 -2.06088 0.00182 0.00000 0.07488 0.07590 -1.98497 D77 2.46872 -0.00072 0.00000 0.00980 0.00980 2.47852 D78 -0.24885 -0.00019 0.00000 0.02782 0.02800 -0.22085 D79 -1.78013 -0.00366 0.00000 -0.05661 -0.05637 -1.83650 D80 1.35922 -0.00257 0.00000 -0.04399 -0.04384 1.31538 D81 0.03464 0.00016 0.00000 0.02480 0.02484 0.05948 D82 -3.10920 0.00124 0.00000 0.03742 0.03738 -3.07182 D83 2.77572 0.00008 0.00000 0.01851 0.01865 2.79437 D84 -0.36813 0.00116 0.00000 0.03113 0.03119 -0.33693 D85 0.02523 -0.00017 0.00000 -0.03354 -0.03330 -0.00807 D86 -3.11461 -0.00102 0.00000 -0.04338 -0.04315 3.12543 Item Value Threshold Converged? Maximum Force 0.010788 0.000450 NO RMS Force 0.001764 0.000300 NO Maximum Displacement 0.324230 0.001800 NO RMS Displacement 0.060296 0.001200 NO Predicted change in Energy=-5.380485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539724 -0.836088 -1.170087 2 6 0 1.795277 0.611000 -0.928708 3 6 0 2.363516 0.981943 0.292325 4 6 0 1.990155 0.256792 1.427382 5 6 0 1.010229 -0.728384 1.289663 6 6 0 0.892203 -1.519354 0.025771 7 1 0 0.898758 -0.979409 -2.080935 8 1 0 1.926483 1.246137 -1.819852 9 1 0 2.960545 1.900012 0.384876 10 1 0 2.327920 0.574031 2.424888 11 1 0 0.542970 -1.174484 2.182864 12 1 0 -0.185981 -1.746505 -0.210257 13 1 0 1.391424 -2.513429 0.195335 14 1 0 2.532459 -1.318451 -1.390733 15 6 0 -1.063070 0.579961 -1.370356 16 6 0 -0.175650 1.272487 -0.390177 17 6 0 -0.510774 0.755317 0.877365 18 6 0 -1.668447 -0.157253 0.699298 19 8 0 -1.971617 -0.245360 -0.673645 20 1 0 0.152933 2.298565 -0.584493 21 1 0 -0.315993 1.215357 1.848190 22 8 0 -2.380615 -0.804973 1.449247 23 8 0 -1.168470 0.582701 -2.585503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489171 0.000000 3 C 2.474372 1.396931 0.000000 4 C 2.853790 2.390523 1.397710 0.000000 5 C 2.518399 2.707659 2.398183 1.396350 0.000000 6 C 1.521911 2.502994 2.914155 2.514897 1.495656 7 H 1.122953 2.158882 3.409513 3.876548 3.381770 8 H 2.215273 1.102158 2.173037 3.395200 3.795700 9 H 3.452953 2.178281 1.099027 2.174545 3.395708 10 H 3.941260 3.395834 2.171516 1.099884 2.172862 11 H 3.514301 3.799751 3.396866 2.171095 1.102337 12 H 2.174441 3.162180 3.767884 3.380921 2.171923 13 H 2.167912 3.344940 3.629324 3.090395 2.128203 14 H 1.125558 2.116527 2.855353 3.273721 3.138452 15 C 2.969822 2.892432 3.829829 4.153788 3.617462 16 C 2.827871 2.147587 2.645295 3.004308 2.869086 17 C 3.305930 2.932677 2.941967 2.608772 2.164441 18 C 3.774623 3.903587 4.209526 3.753253 2.801790 19 O 3.595126 3.871420 4.607900 4.512439 3.602679 20 H 3.477378 2.379843 2.718267 3.404682 3.661943 21 H 4.094155 3.540321 3.107244 2.532637 2.418460 22 O 4.714969 5.009762 5.199837 4.497939 3.395461 23 O 3.369077 3.395521 4.573425 5.117262 4.634930 6 7 8 9 10 6 C 0.000000 7 H 2.174809 0.000000 8 H 3.481954 2.465246 0.000000 9 H 4.012363 4.315351 2.521441 0.000000 10 H 3.492751 4.975754 4.316330 2.513979 0.000000 11 H 2.212227 4.283062 4.878038 4.304644 2.510364 12 H 1.126848 2.294457 4.001150 4.853029 4.318400 13 H 1.125238 2.788789 4.299023 4.687913 3.921778 14 H 2.176531 1.805633 2.669919 3.700615 4.264070 15 C 3.190515 2.604866 3.095685 4.583978 5.089472 16 C 3.017896 3.013975 2.542366 3.290929 3.831488 17 C 2.804939 3.707774 3.668256 3.688215 3.238190 18 C 2.977563 3.872490 4.608594 5.075309 4.413999 19 O 3.211496 3.279991 4.328225 5.481725 5.362679 20 H 3.936425 3.679770 2.403996 2.996866 4.094015 21 H 3.501370 4.661613 4.299323 3.653182 2.781036 22 O 3.639774 4.821503 5.783178 6.080939 5.002382 23 O 3.934940 2.639736 3.256547 5.254258 6.109733 11 12 13 14 15 11 H 0.000000 12 H 2.566243 0.000000 13 H 2.542228 1.800246 0.000000 14 H 4.092602 2.994440 2.290315 0.000000 15 C 4.275841 2.743639 4.247940 4.065983 0.000000 16 C 3.622792 3.024366 4.139046 3.879166 1.492601 17 C 2.557115 2.747275 3.842944 4.325049 2.321213 18 C 2.850630 2.355996 3.894658 4.833655 2.278910 19 O 3.917405 2.378373 4.148411 4.685343 1.411388 20 H 4.457854 4.076457 5.029639 4.403972 2.247186 21 H 2.561478 3.609256 4.421657 5.002448 3.364652 22 O 3.036787 2.908066 4.326592 5.698020 3.406483 23 O 5.362280 3.468757 4.885912 4.328826 1.219713 16 17 18 19 20 16 C 0.000000 17 C 1.409410 0.000000 18 C 2.336569 1.484822 0.000000 19 O 2.368483 2.353943 1.408776 0.000000 20 H 1.094788 2.226915 3.316110 3.315602 0.000000 21 H 2.243490 1.091823 2.243466 3.351781 2.703918 22 O 3.544177 2.501571 1.220306 2.233185 4.492984 23 O 2.506182 3.528996 3.404031 2.232919 2.948616 21 22 23 21 H 0.000000 22 O 2.916085 0.000000 23 O 4.559013 4.435554 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.269035 0.955713 1.261361 2 6 0 -1.636168 1.163742 -0.166773 3 6 0 -2.390108 0.173494 -0.801123 4 6 0 -2.140135 -1.155912 -0.449293 5 6 0 -1.097243 -1.419167 0.441138 6 6 0 -0.758926 -0.452550 1.531174 7 1 0 -0.499465 1.706013 1.586687 8 1 0 -1.676027 2.206652 -0.521037 9 1 0 -3.044418 0.415118 -1.650451 10 1 0 -2.631850 -1.975992 -0.992828 11 1 0 -0.736010 -2.450977 0.582642 12 1 0 0.352687 -0.420581 1.713056 13 1 0 -1.220870 -0.834151 2.483617 14 1 0 -2.192494 1.148626 1.875274 15 6 0 1.253125 1.233996 -0.281723 16 6 0 0.199601 0.601718 -1.129172 17 6 0 0.381578 -0.790720 -1.009018 18 6 0 1.601799 -1.016359 -0.193639 19 8 0 2.099307 0.229802 0.235565 20 1 0 -0.155054 1.114796 -2.028912 21 1 0 0.027000 -1.562285 -1.695341 22 8 0 2.236486 -1.997789 0.157239 23 8 0 1.527903 2.379119 0.035908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2363306 0.8734756 0.6706192 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6472936812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 -0.019894 -0.000258 0.014185 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.477004625292E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002983983 -0.000061236 -0.000235189 2 6 -0.001772858 0.001529410 -0.000819173 3 6 -0.000273975 -0.002184660 0.004230543 4 6 0.001444739 0.002191202 -0.002265578 5 6 -0.003907374 -0.000832538 -0.003750404 6 6 0.003749537 -0.000909669 0.002760089 7 1 -0.000405387 0.000776657 -0.000090064 8 1 -0.000085680 -0.000702660 -0.000117550 9 1 0.000242675 -0.000375665 0.000077525 10 1 -0.000047887 -0.000271409 -0.000110440 11 1 0.000561516 -0.000829827 -0.000138484 12 1 0.002279525 -0.000529937 0.001867219 13 1 0.000210991 0.000007522 0.000165962 14 1 -0.000204401 -0.000492328 -0.000099432 15 6 -0.001154191 0.002249385 0.000379867 16 6 0.000423116 0.002127467 -0.004130575 17 6 0.003107644 -0.004106970 0.006186277 18 6 -0.000680669 -0.000019391 -0.000425287 19 8 0.001232555 0.000341553 -0.001786194 20 1 0.000519680 -0.000726740 -0.000511315 21 1 -0.002330565 0.003123885 -0.000482985 22 8 0.000231828 -0.000357418 0.000536667 23 8 -0.000156837 0.000053368 -0.001241478 ------------------------------------------------------------------- Cartesian Forces: Max 0.006186277 RMS 0.001831454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004026250 RMS 0.000853315 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06558 0.00078 0.00453 0.00726 0.00808 Eigenvalues --- 0.01065 0.01260 0.01319 0.01812 0.01866 Eigenvalues --- 0.02109 0.02279 0.02504 0.02687 0.02867 Eigenvalues --- 0.03247 0.03445 0.03633 0.03923 0.04013 Eigenvalues --- 0.04094 0.04199 0.04474 0.04829 0.05016 Eigenvalues --- 0.05335 0.06078 0.06112 0.06826 0.08135 Eigenvalues --- 0.08796 0.10293 0.10568 0.11202 0.11652 Eigenvalues --- 0.12174 0.14652 0.15425 0.16001 0.21280 Eigenvalues --- 0.23082 0.25561 0.29151 0.31597 0.33525 Eigenvalues --- 0.37006 0.39514 0.39608 0.40197 0.40229 Eigenvalues --- 0.40507 0.40589 0.40644 0.41015 0.41580 Eigenvalues --- 0.44665 0.45774 0.50207 0.52235 0.61898 Eigenvalues --- 0.68506 0.94749 0.96494 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 R5 1 -0.66954 -0.47415 -0.16136 0.14074 0.12801 R20 D20 D19 R8 D67 1 0.11828 -0.11606 -0.11101 -0.11055 0.10787 RFO step: Lambda0=9.148234157D-05 Lambda=-3.03755955D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08043130 RMS(Int)= 0.00311112 Iteration 2 RMS(Cart)= 0.00388758 RMS(Int)= 0.00064131 Iteration 3 RMS(Cart)= 0.00000623 RMS(Int)= 0.00064129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81413 0.00095 0.00000 -0.00537 -0.00564 2.80849 R2 2.87600 0.00003 0.00000 -0.00102 -0.00113 2.87487 R3 2.12207 0.00021 0.00000 0.00394 0.00394 2.12602 R4 2.12700 0.00005 0.00000 -0.00016 -0.00016 2.12683 R5 2.63982 0.00169 0.00000 -0.00877 -0.00852 2.63130 R6 2.08278 -0.00032 0.00000 0.00085 0.00085 2.08363 R7 4.05835 -0.00152 0.00000 0.04995 0.04983 4.10818 R8 2.64129 -0.00311 0.00000 0.00068 0.00107 2.64236 R9 2.07686 -0.00018 0.00000 0.00046 0.00046 2.07732 R10 2.63872 0.00058 0.00000 -0.00022 -0.00011 2.63861 R11 2.07848 -0.00019 0.00000 -0.00056 -0.00056 2.07792 R12 2.82638 -0.00328 0.00000 -0.01493 -0.01472 2.81166 R13 2.08311 -0.00001 0.00000 0.00149 0.00149 2.08460 R14 4.09020 0.00142 0.00000 0.01232 0.01229 4.10249 R15 2.12943 -0.00247 0.00000 -0.00241 -0.00241 2.12702 R16 2.12639 0.00011 0.00000 0.00287 0.00287 2.12926 R17 2.82061 -0.00048 0.00000 -0.01517 -0.01505 2.80556 R18 2.66714 -0.00049 0.00000 -0.00357 -0.00375 2.66339 R19 2.30492 0.00125 0.00000 0.00244 0.00244 2.30737 R20 2.66340 0.00403 0.00000 0.00211 0.00203 2.66543 R21 2.06885 -0.00043 0.00000 -0.00324 -0.00324 2.06560 R22 2.80591 0.00042 0.00000 0.00840 0.00843 2.81434 R23 2.06325 0.00047 0.00000 0.00295 0.00295 2.06620 R24 2.66220 0.00195 0.00000 0.00298 0.00274 2.66494 R25 2.30604 0.00038 0.00000 -0.00007 -0.00007 2.30597 A1 1.96266 0.00006 0.00000 0.01768 0.01397 1.97663 A2 1.93205 -0.00029 0.00000 -0.02175 -0.02051 1.91154 A3 1.87220 0.00012 0.00000 0.01058 0.01158 1.88378 A4 1.91473 0.00091 0.00000 0.00585 0.00715 1.92189 A5 1.91441 -0.00094 0.00000 -0.00866 -0.00785 1.90656 A6 1.86474 0.00011 0.00000 -0.00483 -0.00536 1.85938 A7 2.05955 -0.00123 0.00000 0.02078 0.01979 2.07934 A8 2.03684 0.00040 0.00000 -0.02330 -0.02308 2.01376 A9 1.75429 0.00086 0.00000 -0.03501 -0.03569 1.71860 A10 2.10051 0.00070 0.00000 0.01655 0.01674 2.11726 A11 1.64320 0.00035 0.00000 0.01109 0.01159 1.65479 A12 1.70571 -0.00090 0.00000 -0.00745 -0.00791 1.69780 A13 2.05263 0.00027 0.00000 0.00105 0.00034 2.05297 A14 2.11344 -0.00005 0.00000 -0.00082 -0.00047 2.11297 A15 2.10611 -0.00021 0.00000 -0.00151 -0.00121 2.10491 A16 2.06395 0.00048 0.00000 -0.00044 -0.00131 2.06264 A17 2.09997 -0.00010 0.00000 0.00059 0.00101 2.10098 A18 2.10419 -0.00029 0.00000 0.00132 0.00172 2.10590 A19 2.10813 0.00004 0.00000 -0.00784 -0.00921 2.09891 A20 2.09795 0.00029 0.00000 -0.00321 -0.00350 2.09445 A21 1.59911 -0.00082 0.00000 0.03105 0.03140 1.63051 A22 2.02334 -0.00069 0.00000 -0.00608 -0.00576 2.01758 A23 1.71742 0.00137 0.00000 0.01026 0.00960 1.72702 A24 1.70508 0.00054 0.00000 0.00739 0.00770 1.71278 A25 1.97469 0.00035 0.00000 0.00652 0.00334 1.97802 A26 1.91029 0.00041 0.00000 0.02114 0.02220 1.93249 A27 1.90315 0.00040 0.00000 -0.00537 -0.00446 1.89868 A28 1.93811 -0.00119 0.00000 -0.01797 -0.01714 1.92098 A29 1.88058 0.00023 0.00000 -0.00648 -0.00551 1.87507 A30 1.85249 -0.00020 0.00000 0.00143 0.00083 1.85331 A31 1.90696 -0.00037 0.00000 -0.00027 -0.00026 1.90671 A32 2.35261 0.00019 0.00000 0.00086 0.00085 2.35346 A33 2.02358 0.00019 0.00000 -0.00056 -0.00057 2.02302 A34 1.81116 0.00025 0.00000 -0.05543 -0.05453 1.75663 A35 1.90786 -0.00104 0.00000 -0.00748 -0.00874 1.89912 A36 1.53952 0.00046 0.00000 0.00162 0.00217 1.54169 A37 1.85352 0.00069 0.00000 0.01341 0.01242 1.86594 A38 2.09063 -0.00092 0.00000 0.01425 0.01340 2.10403 A39 2.18328 0.00034 0.00000 0.00594 0.00598 2.18926 A40 1.82943 -0.00006 0.00000 0.01205 0.01073 1.84016 A41 1.72079 0.00043 0.00000 -0.02862 -0.02835 1.69244 A42 1.56489 0.00092 0.00000 0.04006 0.04097 1.60586 A43 1.87869 -0.00107 0.00000 -0.01097 -0.01089 1.86781 A44 2.21761 -0.00039 0.00000 -0.01016 -0.01060 2.20701 A45 2.09982 0.00092 0.00000 0.00856 0.00845 2.10827 A46 1.89980 -0.00038 0.00000 0.00141 0.00127 1.90107 A47 2.35680 -0.00029 0.00000 -0.00345 -0.00338 2.35341 A48 2.02655 0.00067 0.00000 0.00203 0.00211 2.02866 A49 1.88176 0.00115 0.00000 0.00101 0.00052 1.88228 D1 0.79083 -0.00102 0.00000 -0.10889 -0.10916 0.68167 D2 -2.78285 -0.00114 0.00000 -0.07174 -0.07216 -2.85501 D3 -0.96301 -0.00157 0.00000 -0.10768 -0.10721 -1.07021 D4 2.93940 -0.00001 0.00000 -0.10463 -0.10514 2.83426 D5 -0.63428 -0.00013 0.00000 -0.06748 -0.06815 -0.70243 D6 1.18557 -0.00056 0.00000 -0.10342 -0.10320 1.08237 D7 -1.31538 0.00004 0.00000 -0.11590 -0.11590 -1.43129 D8 1.39413 -0.00009 0.00000 -0.07876 -0.07891 1.31521 D9 -3.06922 -0.00052 0.00000 -0.11470 -0.11396 3.10001 D10 -0.28935 0.00124 0.00000 0.15077 0.15103 -0.13833 D11 1.88201 0.00025 0.00000 0.14808 0.14806 2.03007 D12 -2.38171 0.00046 0.00000 0.15848 0.15892 -2.22278 D13 -2.44760 0.00091 0.00000 0.16208 0.16239 -2.28521 D14 -0.27623 -0.00008 0.00000 0.15940 0.15942 -0.11681 D15 1.74323 0.00013 0.00000 0.16979 0.17029 1.91352 D16 1.79240 0.00080 0.00000 0.16959 0.16933 1.96173 D17 -2.31942 -0.00019 0.00000 0.16690 0.16636 -2.15306 D18 -0.29995 0.00002 0.00000 0.17730 0.17722 -0.12273 D19 -0.62184 -0.00016 0.00000 0.01384 0.01421 -0.60763 D20 2.67761 -0.00021 0.00000 0.02309 0.02355 2.70116 D21 2.96814 0.00007 0.00000 -0.01461 -0.01499 2.95315 D22 -0.01559 0.00002 0.00000 -0.00536 -0.00566 -0.02125 D23 1.19727 0.00078 0.00000 -0.01584 -0.01626 1.18101 D24 -1.78646 0.00072 0.00000 -0.00659 -0.00692 -1.79338 D25 -0.74377 -0.00125 0.00000 -0.02459 -0.02581 -0.76957 D26 1.22793 -0.00078 0.00000 -0.03929 -0.04045 1.18748 D27 -2.84281 -0.00046 0.00000 -0.03385 -0.03504 -2.87785 D28 -2.82924 -0.00024 0.00000 -0.04232 -0.04231 -2.87155 D29 -0.85754 0.00024 0.00000 -0.05702 -0.05695 -0.91450 D30 1.35490 0.00056 0.00000 -0.05158 -0.05154 1.30336 D31 1.33501 -0.00087 0.00000 -0.06025 -0.06043 1.27457 D32 -2.97649 -0.00040 0.00000 -0.07495 -0.07508 -3.05156 D33 -0.76404 -0.00007 0.00000 -0.06951 -0.06966 -0.83371 D34 -0.07432 0.00083 0.00000 0.02903 0.02896 -0.04537 D35 -3.03129 0.00028 0.00000 0.01997 0.01997 -3.01131 D36 2.91011 0.00089 0.00000 0.01988 0.01973 2.92984 D37 -0.04686 0.00035 0.00000 0.01083 0.01075 -0.03611 D38 0.57966 0.00053 0.00000 0.02349 0.02303 0.60269 D39 -2.92235 -0.00076 0.00000 -0.03310 -0.03312 -2.95547 D40 -1.17924 -0.00058 0.00000 -0.00642 -0.00589 -1.18513 D41 -2.74703 0.00111 0.00000 0.03248 0.03196 -2.71507 D42 0.03415 -0.00019 0.00000 -0.02411 -0.02419 0.00996 D43 1.77726 0.00000 0.00000 0.00257 0.00304 1.78030 D44 -0.36117 -0.00132 0.00000 -0.11757 -0.11737 -0.47854 D45 -2.51730 -0.00120 0.00000 -0.13649 -0.13588 -2.65318 D46 1.74405 -0.00045 0.00000 -0.12468 -0.12466 1.61940 D47 3.12617 -0.00027 0.00000 -0.06388 -0.06407 3.06210 D48 0.97004 -0.00015 0.00000 -0.08279 -0.08258 0.88746 D49 -1.05179 0.00060 0.00000 -0.07099 -0.07136 -1.12315 D50 1.33122 -0.00144 0.00000 -0.07618 -0.07642 1.25480 D51 -0.82491 -0.00132 0.00000 -0.09510 -0.09493 -0.91984 D52 -2.84674 -0.00057 0.00000 -0.08329 -0.08371 -2.93045 D53 1.20651 -0.00002 0.00000 -0.06457 -0.06444 1.14207 D54 -3.14080 -0.00103 0.00000 -0.08287 -0.08301 3.05938 D55 -1.03536 0.00010 0.00000 -0.06965 -0.07035 -1.10571 D56 -0.91323 -0.00007 0.00000 -0.06376 -0.06287 -0.97610 D57 1.02265 -0.00108 0.00000 -0.08206 -0.08144 0.94121 D58 3.12809 0.00005 0.00000 -0.06884 -0.06878 3.05931 D59 -2.96875 0.00020 0.00000 -0.06158 -0.06105 -3.02980 D60 -1.03287 -0.00081 0.00000 -0.07988 -0.07962 -1.11249 D61 1.07257 0.00032 0.00000 -0.06666 -0.06697 1.00560 D62 2.09121 -0.00108 0.00000 -0.08063 -0.08163 2.00959 D63 0.08059 -0.00031 0.00000 -0.05354 -0.05341 0.02718 D64 -2.51780 -0.00066 0.00000 -0.10765 -0.10833 -2.62613 D65 -1.05899 -0.00049 0.00000 -0.07474 -0.07541 -1.13440 D66 -3.06962 0.00029 0.00000 -0.04764 -0.04719 -3.11681 D67 0.61517 -0.00007 0.00000 -0.10175 -0.10211 0.51306 D68 -0.04384 0.00029 0.00000 0.04270 0.04221 -0.00163 D69 3.10456 -0.00018 0.00000 0.03804 0.03730 -3.14133 D70 -0.20697 0.00009 0.00000 0.07257 0.07209 -0.13488 D71 -2.02667 0.00001 0.00000 0.10339 0.10312 -1.92354 D72 1.55715 0.00108 0.00000 0.13114 0.13055 1.68771 D73 1.73690 0.00025 0.00000 0.01199 0.01166 1.74856 D74 -0.08279 0.00017 0.00000 0.04280 0.04270 -0.04010 D75 -2.78216 0.00124 0.00000 0.07056 0.07012 -2.71204 D76 -1.98497 0.00014 0.00000 0.07335 0.07316 -1.91181 D77 2.47852 0.00006 0.00000 0.10416 0.10420 2.58272 D78 -0.22085 0.00113 0.00000 0.13192 0.13163 -0.08922 D79 -1.83650 0.00014 0.00000 -0.01804 -0.01710 -1.85360 D80 1.31538 0.00028 0.00000 -0.01706 -0.01629 1.29909 D81 0.05948 -0.00005 0.00000 -0.01898 -0.01889 0.04059 D82 -3.07182 0.00009 0.00000 -0.01801 -0.01808 -3.08991 D83 2.79437 -0.00139 0.00000 -0.04969 -0.04980 2.74457 D84 -0.33693 -0.00124 0.00000 -0.04872 -0.04900 -0.38593 D85 -0.00807 -0.00022 0.00000 -0.01577 -0.01538 -0.02345 D86 3.12543 -0.00034 0.00000 -0.01657 -0.01605 3.10937 Item Value Threshold Converged? Maximum Force 0.004026 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.371078 0.001800 NO RMS Displacement 0.080301 0.001200 NO Predicted change in Energy=-2.425707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446882 -0.835219 -1.152703 2 6 0 1.791588 0.592256 -0.924127 3 6 0 2.391599 0.960882 0.277101 4 6 0 2.007222 0.272537 1.431921 5 6 0 1.010545 -0.698875 1.319575 6 6 0 0.908274 -1.529327 0.089276 7 1 0 0.702392 -0.912385 -1.992640 8 1 0 1.912347 1.201056 -1.835460 9 1 0 3.019719 1.860480 0.344799 10 1 0 2.357673 0.604683 2.419828 11 1 0 0.559870 -1.134352 2.227395 12 1 0 -0.156997 -1.857024 -0.067963 13 1 0 1.503299 -2.469645 0.266282 14 1 0 2.377230 -1.365112 -1.499622 15 6 0 -1.018262 0.642997 -1.398540 16 6 0 -0.183032 1.313778 -0.370633 17 6 0 -0.538527 0.755682 0.875006 18 6 0 -1.634262 -0.219852 0.618749 19 8 0 -1.882965 -0.274339 -0.768302 20 1 0 0.180141 2.332657 -0.528099 21 1 0 -0.428469 1.229401 1.854275 22 8 0 -2.330742 -0.935401 1.320145 23 8 0 -1.111546 0.715735 -2.613802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486188 0.000000 3 C 2.482501 1.392425 0.000000 4 C 2.867296 2.387401 1.398275 0.000000 5 C 2.514188 2.703932 2.397677 1.396291 0.000000 6 C 1.521314 2.511642 2.904595 2.501419 1.487866 7 H 1.125040 2.142898 3.393269 3.851524 3.333364 8 H 2.197551 1.102609 2.179514 3.398077 3.791732 9 H 3.461665 2.174137 1.099269 2.174522 3.396655 10 H 3.958010 3.391555 2.172397 1.099590 2.173609 11 H 3.507325 3.798736 3.398365 2.169549 1.103125 12 H 2.189332 3.244839 3.815103 3.386522 2.151680 13 H 2.165190 3.297791 3.543686 3.021955 2.118457 14 H 1.125471 2.122607 2.926978 3.378275 3.203056 15 C 2.884874 2.850070 3.812608 4.159604 3.647579 16 C 2.808282 2.173954 2.678213 3.021688 2.886555 17 C 3.253371 2.948394 2.997539 2.650363 2.170945 18 C 3.606962 3.844014 4.209325 3.763523 2.777701 19 O 3.398563 3.778572 4.570617 4.502622 3.593308 20 H 3.468458 2.404702 2.724089 3.379941 3.646047 21 H 4.101404 3.613049 3.242278 2.650766 2.464734 22 O 4.516134 4.936001 5.194646 4.504392 3.349649 23 O 3.329538 3.361314 4.548565 5.127476 4.687840 6 7 8 9 10 6 C 0.000000 7 H 2.181142 0.000000 8 H 3.488232 2.440354 0.000000 9 H 4.001785 4.303766 2.532714 0.000000 10 H 3.476526 4.950892 4.319891 2.514175 0.000000 11 H 2.202031 4.228271 4.877511 4.308601 2.508659 12 H 1.125572 2.309821 4.093664 4.907314 4.309603 13 H 1.126758 2.858188 4.249551 4.588646 3.849573 14 H 2.170114 1.803639 2.629472 3.770825 4.386635 15 C 3.262535 2.394330 3.015095 4.563637 5.096896 16 C 3.079889 2.893214 2.559109 3.326911 3.839879 17 C 2.816358 3.541993 3.681273 3.763351 3.285918 18 C 2.908532 3.571961 4.540987 5.105132 4.456377 19 O 3.178278 2.930899 4.209514 5.461936 5.377720 20 H 3.978222 3.598322 2.447498 3.008006 4.051890 21 H 3.537327 4.545860 4.369710 3.816644 2.910792 22 O 3.515539 4.491657 5.703166 6.115201 5.055928 23 O 4.052975 2.515350 3.159949 5.208753 6.114347 11 12 13 14 15 11 H 0.000000 12 H 2.510940 0.000000 13 H 2.553239 1.801002 0.000000 14 H 4.152915 2.951937 2.258797 0.000000 15 C 4.335537 2.960122 4.338023 3.946149 0.000000 16 C 3.646230 3.185322 4.190903 3.873760 1.484638 17 C 2.570537 2.803745 3.865531 4.317206 2.326339 18 C 2.870239 2.309593 3.876867 4.678802 2.278908 19 O 3.959958 2.444244 4.166115 4.458012 1.409403 20 H 4.444895 4.228335 5.044194 4.409598 2.246951 21 H 2.589085 3.646192 4.465018 5.084493 3.357459 22 O 3.036170 2.738869 4.261972 5.504611 3.406640 23 O 5.445515 3.743200 5.027817 4.212230 1.221005 16 17 18 19 20 16 C 0.000000 17 C 1.410483 0.000000 18 C 2.331730 1.489284 0.000000 19 O 2.360091 2.359855 1.410225 0.000000 20 H 1.093071 2.229807 3.335060 3.333246 0.000000 21 H 2.239993 1.093385 2.254062 3.354803 2.695049 22 O 3.539802 2.503986 1.220267 2.235872 4.516719 23 O 2.500320 3.535777 3.405575 2.231860 2.938204 21 22 23 21 H 0.000000 22 O 2.930923 0.000000 23 O 4.549083 4.437187 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084087 0.889941 1.327601 2 6 0 -1.546033 1.242524 -0.040261 3 6 0 -2.400180 0.372414 -0.712711 4 6 0 -2.225269 -0.998941 -0.503030 5 6 0 -1.175279 -1.411571 0.319701 6 6 0 -0.776164 -0.590499 1.494560 7 1 0 -0.179253 1.505243 1.589127 8 1 0 -1.509281 2.315976 -0.289454 9 1 0 -3.076967 0.736509 -1.498705 10 1 0 -2.789605 -1.729278 -1.100719 11 1 0 -0.898465 -2.478326 0.367575 12 1 0 0.314915 -0.747157 1.722413 13 1 0 -1.342598 -0.980543 2.387085 14 1 0 -1.892468 1.184694 2.053085 15 6 0 1.294179 1.206390 -0.274338 16 6 0 0.229472 0.643089 -1.142232 17 6 0 0.350311 -0.760877 -1.081076 18 6 0 1.526990 -1.059908 -0.218536 19 8 0 2.059086 0.152982 0.265722 20 1 0 -0.148543 1.210010 -1.996931 21 1 0 0.014873 -1.475363 -1.837700 22 8 0 2.101840 -2.078348 0.129857 23 8 0 1.632043 2.333224 0.052691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2302748 0.8876773 0.6783855 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.4867512067 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999304 -0.026635 -0.006294 0.025345 Ang= -4.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491278074742E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003705232 -0.002562470 -0.001635762 2 6 0.000986470 0.001016279 -0.002518598 3 6 -0.001536509 0.000163243 0.001826565 4 6 -0.002333315 0.000500703 -0.000516238 5 6 0.002457558 0.001327812 0.003763738 6 6 0.002234890 -0.002596569 0.000038344 7 1 0.000681076 -0.001821693 -0.000002974 8 1 0.000694814 0.000852738 0.000997928 9 1 0.000192538 -0.000314565 0.000119968 10 1 -0.000202166 0.000050365 -0.000049088 11 1 -0.000526243 0.000533805 -0.000194265 12 1 0.002174057 -0.001144899 -0.001250430 13 1 -0.000340377 -0.000015342 0.000083416 14 1 0.000289529 0.000376046 -0.000088473 15 6 -0.002582118 0.000753499 -0.002917665 16 6 0.001162507 0.003305707 0.003905493 17 6 0.001470994 -0.001802411 -0.001028601 18 6 -0.000631477 0.002151343 0.000621957 19 8 -0.000715115 -0.000087964 0.000712922 20 1 0.000591654 -0.000259538 -0.000419622 21 1 -0.000047451 -0.000518355 -0.001172096 22 8 0.000136365 -0.000317324 -0.000074865 23 8 -0.000452449 0.000409591 -0.000201652 ------------------------------------------------------------------- Cartesian Forces: Max 0.003905493 RMS 0.001476488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004745096 RMS 0.001186160 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06541 0.00115 0.00463 0.00726 0.00806 Eigenvalues --- 0.01067 0.01256 0.01318 0.01824 0.01878 Eigenvalues --- 0.02109 0.02298 0.02494 0.02681 0.02863 Eigenvalues --- 0.03238 0.03438 0.03627 0.03935 0.03991 Eigenvalues --- 0.04088 0.04194 0.04449 0.04818 0.04961 Eigenvalues --- 0.05297 0.06034 0.06098 0.06806 0.08115 Eigenvalues --- 0.08704 0.10257 0.10583 0.11182 0.11473 Eigenvalues --- 0.12121 0.14584 0.15282 0.15814 0.21219 Eigenvalues --- 0.23050 0.25448 0.29103 0.31555 0.33272 Eigenvalues --- 0.36901 0.39457 0.39560 0.40192 0.40227 Eigenvalues --- 0.40505 0.40587 0.40631 0.41015 0.41568 Eigenvalues --- 0.44646 0.45756 0.50063 0.52068 0.61790 Eigenvalues --- 0.68320 0.94745 0.96491 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 R5 1 -0.66991 -0.47501 -0.16094 0.14163 0.12770 R20 D20 D19 D67 R8 1 0.11714 -0.11695 -0.11130 0.10926 -0.10917 RFO step: Lambda0=3.044093818D-08 Lambda=-2.42806932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06733419 RMS(Int)= 0.00183116 Iteration 2 RMS(Cart)= 0.00241690 RMS(Int)= 0.00049556 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00049556 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80849 0.00475 0.00000 0.00365 0.00366 2.81215 R2 2.87487 0.00075 0.00000 0.00830 0.00839 2.88326 R3 2.12602 -0.00032 0.00000 -0.00002 -0.00002 2.12600 R4 2.12683 0.00009 0.00000 0.00040 0.00040 2.12723 R5 2.63130 0.00060 0.00000 0.00053 0.00046 2.63176 R6 2.08363 -0.00028 0.00000 -0.00069 -0.00069 2.08294 R7 4.10818 0.00148 0.00000 0.03503 0.03500 4.14318 R8 2.64236 -0.00156 0.00000 -0.00111 -0.00098 2.64137 R9 2.07732 -0.00014 0.00000 0.00095 0.00095 2.07826 R10 2.63861 -0.00246 0.00000 -0.00588 -0.00570 2.63290 R11 2.07792 -0.00009 0.00000 0.00000 0.00000 2.07793 R12 2.81166 0.00372 0.00000 0.00667 0.00672 2.81838 R13 2.08460 -0.00016 0.00000 -0.00028 -0.00028 2.08433 R14 4.10249 0.00164 0.00000 -0.03034 -0.03044 4.07205 R15 2.12702 -0.00155 0.00000 0.00373 0.00373 2.13075 R16 2.12926 -0.00015 0.00000 0.00006 0.00006 2.12932 R17 2.80556 0.00306 0.00000 0.00412 0.00402 2.80958 R18 2.66339 0.00028 0.00000 0.00011 -0.00008 2.66330 R19 2.30737 0.00026 0.00000 -0.00076 -0.00076 2.30661 R20 2.66543 0.00064 0.00000 -0.01085 -0.01091 2.65452 R21 2.06560 0.00002 0.00000 -0.00309 -0.00309 2.06251 R22 2.81434 -0.00045 0.00000 0.00047 0.00065 2.81499 R23 2.06620 -0.00128 0.00000 -0.00038 -0.00038 2.06582 R24 2.66494 -0.00011 0.00000 0.00228 0.00227 2.66720 R25 2.30597 0.00007 0.00000 0.00007 0.00007 2.30604 A1 1.97663 -0.00105 0.00000 -0.00903 -0.01020 1.96643 A2 1.91154 0.00195 0.00000 0.02025 0.02062 1.93216 A3 1.88378 -0.00062 0.00000 -0.00176 -0.00140 1.88238 A4 1.92189 -0.00032 0.00000 -0.01337 -0.01340 1.90849 A5 1.90656 0.00055 0.00000 0.01917 0.02002 1.92658 A6 1.85938 -0.00049 0.00000 -0.01548 -0.01559 1.84379 A7 2.07934 -0.00077 0.00000 0.01402 0.01393 2.09327 A8 2.01376 0.00095 0.00000 0.02441 0.02433 2.03809 A9 1.71860 0.00409 0.00000 0.01910 0.01836 1.73696 A10 2.11726 -0.00031 0.00000 -0.02917 -0.02929 2.08796 A11 1.65479 -0.00312 0.00000 -0.05524 -0.05533 1.59946 A12 1.69780 -0.00046 0.00000 0.01465 0.01423 1.71202 A13 2.05297 0.00087 0.00000 0.01360 0.01317 2.06614 A14 2.11297 -0.00031 0.00000 -0.00540 -0.00521 2.10776 A15 2.10491 -0.00055 0.00000 -0.00819 -0.00795 2.09696 A16 2.06264 0.00058 0.00000 -0.00339 -0.00356 2.05908 A17 2.10098 -0.00025 0.00000 -0.00068 -0.00061 2.10038 A18 2.10590 -0.00028 0.00000 0.00385 0.00394 2.10985 A19 2.09891 0.00007 0.00000 -0.01177 -0.01182 2.08710 A20 2.09445 -0.00004 0.00000 0.00725 0.00715 2.10160 A21 1.63051 -0.00318 0.00000 -0.00324 -0.00351 1.62700 A22 2.01758 -0.00010 0.00000 0.00505 0.00529 2.02288 A23 1.72702 0.00356 0.00000 0.01969 0.01928 1.74630 A24 1.71278 -0.00011 0.00000 -0.01789 -0.01728 1.69550 A25 1.97802 -0.00015 0.00000 0.01755 0.01656 1.99459 A26 1.93249 -0.00174 0.00000 -0.02555 -0.02574 1.90676 A27 1.89868 0.00111 0.00000 -0.00052 0.00021 1.89890 A28 1.92098 0.00168 0.00000 0.01541 0.01589 1.93686 A29 1.87507 -0.00037 0.00000 -0.01732 -0.01697 1.85809 A30 1.85331 -0.00052 0.00000 0.01007 0.00991 1.86323 A31 1.90671 -0.00066 0.00000 -0.00575 -0.00598 1.90073 A32 2.35346 0.00037 0.00000 -0.00125 -0.00117 2.35229 A33 2.02302 0.00029 0.00000 0.00698 0.00708 2.03010 A34 1.75663 0.00203 0.00000 -0.00500 -0.00465 1.75198 A35 1.89912 -0.00106 0.00000 0.00558 0.00413 1.90324 A36 1.54169 -0.00037 0.00000 -0.04785 -0.04684 1.49485 A37 1.86594 -0.00025 0.00000 0.00659 0.00684 1.87279 A38 2.10403 -0.00085 0.00000 -0.00685 -0.00801 2.09603 A39 2.18926 0.00084 0.00000 0.02609 0.02567 2.21493 A40 1.84016 0.00097 0.00000 0.01136 0.00904 1.84920 A41 1.69244 0.00211 0.00000 0.06498 0.06577 1.75821 A42 1.60586 -0.00182 0.00000 -0.03669 -0.03590 1.56996 A43 1.86781 -0.00016 0.00000 -0.00126 -0.00177 1.86603 A44 2.20701 0.00026 0.00000 -0.00266 -0.00273 2.20429 A45 2.10827 -0.00054 0.00000 -0.01068 -0.01047 2.09780 A46 1.90107 0.00096 0.00000 -0.00011 0.00008 1.90115 A47 2.35341 -0.00036 0.00000 0.00001 -0.00009 2.35332 A48 2.02866 -0.00060 0.00000 0.00009 0.00000 2.02866 A49 1.88228 0.00010 0.00000 0.00105 0.00087 1.88315 D1 0.68167 -0.00059 0.00000 -0.07437 -0.07398 0.60769 D2 -2.85501 -0.00100 0.00000 -0.05727 -0.05635 -2.91136 D3 -1.07021 0.00083 0.00000 -0.02449 -0.02337 -1.09358 D4 2.83426 -0.00029 0.00000 -0.08297 -0.08332 2.75094 D5 -0.70243 -0.00070 0.00000 -0.06586 -0.06569 -0.76812 D6 1.08237 0.00113 0.00000 -0.03309 -0.03271 1.04966 D7 -1.43129 -0.00018 0.00000 -0.09157 -0.09171 -1.52300 D8 1.31521 -0.00059 0.00000 -0.07446 -0.07409 1.24113 D9 3.10001 0.00124 0.00000 -0.04169 -0.04110 3.05891 D10 -0.13833 0.00080 0.00000 0.08082 0.08092 -0.05740 D11 2.03007 0.00154 0.00000 0.09449 0.09406 2.12413 D12 -2.22278 0.00059 0.00000 0.09188 0.09171 -2.13107 D13 -2.28521 -0.00075 0.00000 0.07093 0.07136 -2.21384 D14 -0.11681 0.00000 0.00000 0.08460 0.08450 -0.03231 D15 1.91352 -0.00095 0.00000 0.08199 0.08215 1.99567 D16 1.96173 -0.00029 0.00000 0.08613 0.08641 2.04814 D17 -2.15306 0.00046 0.00000 0.09979 0.09955 -2.05351 D18 -0.12273 -0.00050 0.00000 0.09718 0.09720 -0.02553 D19 -0.60763 -0.00081 0.00000 0.02029 0.02079 -0.58684 D20 2.70116 -0.00085 0.00000 0.02100 0.02144 2.72260 D21 2.95315 -0.00066 0.00000 -0.01105 -0.01016 2.94299 D22 -0.02125 -0.00070 0.00000 -0.01034 -0.00951 -0.03076 D23 1.18101 0.00195 0.00000 0.01289 0.01191 1.19292 D24 -1.79338 0.00191 0.00000 0.01360 0.01256 -1.78082 D25 -0.76957 -0.00180 0.00000 -0.08798 -0.08814 -0.85771 D26 1.18748 -0.00154 0.00000 -0.08098 -0.08120 1.10627 D27 -2.87785 -0.00102 0.00000 -0.07096 -0.07113 -2.94898 D28 -2.87155 -0.00108 0.00000 -0.09366 -0.09332 -2.96487 D29 -0.91450 -0.00082 0.00000 -0.08666 -0.08639 -1.00088 D30 1.30336 -0.00030 0.00000 -0.07664 -0.07631 1.22705 D31 1.27457 -0.00004 0.00000 -0.05512 -0.05489 1.21968 D32 -3.05156 0.00023 0.00000 -0.04812 -0.04796 -3.09952 D33 -0.83371 0.00075 0.00000 -0.03810 -0.03788 -0.87159 D34 -0.04537 0.00058 0.00000 0.00761 0.00766 -0.03771 D35 -3.01131 0.00027 0.00000 0.00862 0.00866 -3.00265 D36 2.92984 0.00065 0.00000 0.00717 0.00728 2.93711 D37 -0.03611 0.00033 0.00000 0.00818 0.00827 -0.02783 D38 0.60269 0.00060 0.00000 0.00155 0.00125 0.60394 D39 -2.95547 0.00039 0.00000 0.00422 0.00421 -2.95126 D40 -1.18513 -0.00165 0.00000 -0.01734 -0.01691 -1.20204 D41 -2.71507 0.00092 0.00000 0.00006 -0.00024 -2.71530 D42 0.00996 0.00071 0.00000 0.00274 0.00272 0.01268 D43 1.78030 -0.00133 0.00000 -0.01883 -0.01840 1.76190 D44 -0.47854 -0.00098 0.00000 -0.05161 -0.05186 -0.53040 D45 -2.65318 0.00013 0.00000 -0.04291 -0.04273 -2.69591 D46 1.61940 0.00007 0.00000 -0.05328 -0.05318 1.56622 D47 3.06210 -0.00079 0.00000 -0.05490 -0.05536 3.00675 D48 0.88746 0.00031 0.00000 -0.04621 -0.04622 0.84124 D49 -1.12315 0.00026 0.00000 -0.05658 -0.05667 -1.17982 D50 1.25480 -0.00253 0.00000 -0.04631 -0.04737 1.20743 D51 -0.91984 -0.00143 0.00000 -0.03761 -0.03824 -0.95808 D52 -2.93045 -0.00148 0.00000 -0.04798 -0.04869 -2.97914 D53 1.14207 0.00041 0.00000 -0.06998 -0.07037 1.07170 D54 3.05938 0.00117 0.00000 -0.04677 -0.04624 3.01314 D55 -1.10571 0.00057 0.00000 -0.05612 -0.05632 -1.16203 D56 -0.97610 0.00045 0.00000 -0.06046 -0.06067 -1.03677 D57 0.94121 0.00121 0.00000 -0.03725 -0.03654 0.90467 D58 3.05931 0.00061 0.00000 -0.04660 -0.04662 3.01269 D59 -3.02980 -0.00029 0.00000 -0.06600 -0.06632 -3.09612 D60 -1.11249 0.00048 0.00000 -0.04279 -0.04219 -1.15468 D61 1.00560 -0.00013 0.00000 -0.05215 -0.05227 0.95334 D62 2.00959 -0.00039 0.00000 -0.02314 -0.02435 1.98524 D63 0.02718 0.00002 0.00000 -0.02943 -0.02925 -0.00207 D64 -2.62613 0.00020 0.00000 -0.08445 -0.08400 -2.71013 D65 -1.13440 -0.00060 0.00000 -0.03449 -0.03562 -1.17002 D66 -3.11681 -0.00019 0.00000 -0.04078 -0.04053 3.12585 D67 0.51306 -0.00001 0.00000 -0.09581 -0.09527 0.41779 D68 -0.00163 0.00004 0.00000 0.02889 0.02850 0.02687 D69 -3.14133 0.00021 0.00000 0.03785 0.03743 -3.10390 D70 -0.13488 0.00081 0.00000 0.09369 0.09414 -0.04074 D71 -1.92354 -0.00182 0.00000 0.01820 0.01833 -1.90521 D72 1.68771 -0.00069 0.00000 0.05306 0.05276 1.74046 D73 1.74856 0.00256 0.00000 0.09339 0.09377 1.84233 D74 -0.04010 -0.00007 0.00000 0.01791 0.01795 -0.02215 D75 -2.71204 0.00106 0.00000 0.05276 0.05238 -2.65965 D76 -1.91181 0.00173 0.00000 0.13963 0.14069 -1.77112 D77 2.58272 -0.00090 0.00000 0.06414 0.06488 2.64760 D78 -0.08922 0.00024 0.00000 0.09899 0.09931 0.01009 D79 -1.85360 -0.00163 0.00000 -0.03649 -0.03538 -1.88898 D80 1.29909 -0.00121 0.00000 -0.03436 -0.03354 1.26555 D81 0.04059 0.00013 0.00000 -0.00098 -0.00116 0.03943 D82 -3.08991 0.00056 0.00000 0.00115 0.00068 -3.08922 D83 2.74457 -0.00067 0.00000 -0.03105 -0.03075 2.71382 D84 -0.38593 -0.00025 0.00000 -0.02893 -0.02891 -0.41484 D85 -0.02345 -0.00011 0.00000 -0.01747 -0.01722 -0.04067 D86 3.10937 -0.00045 0.00000 -0.01915 -0.01868 3.09070 Item Value Threshold Converged? Maximum Force 0.004745 0.000450 NO RMS Force 0.001186 0.000300 NO Maximum Displacement 0.387065 0.001800 NO RMS Displacement 0.067460 0.001200 NO Predicted change in Energy=-1.596759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434378 -0.884154 -1.149957 2 6 0 1.785342 0.547980 -0.949101 3 6 0 2.367932 0.959604 0.247008 4 6 0 1.995721 0.307872 1.426170 5 6 0 1.025877 -0.689036 1.343801 6 6 0 0.966957 -1.560851 0.135163 7 1 0 0.639216 -0.992003 -1.938487 8 1 0 1.914323 1.159639 -1.856946 9 1 0 2.979250 1.872805 0.289997 10 1 0 2.332812 0.688232 2.401258 11 1 0 0.572320 -1.103824 2.259661 12 1 0 -0.072656 -1.969987 -0.017069 13 1 0 1.635752 -2.443097 0.344949 14 1 0 2.342287 -1.407600 -1.560891 15 6 0 -1.034060 0.744780 -1.401225 16 6 0 -0.172877 1.318350 -0.333586 17 6 0 -0.545561 0.709224 0.876075 18 6 0 -1.664015 -0.224142 0.564812 19 8 0 -1.907779 -0.199189 -0.825178 20 1 0 0.269466 2.308087 -0.460009 21 1 0 -0.454364 1.144378 1.874763 22 8 0 -2.382176 -0.957018 1.225327 23 8 0 -1.144166 0.920561 -2.604076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488128 0.000000 3 C 2.494489 1.392668 0.000000 4 C 2.893520 2.396628 1.397754 0.000000 5 C 2.534517 2.713742 2.392087 1.393272 0.000000 6 C 1.525756 2.508495 2.885815 2.493427 1.491422 7 H 1.125031 2.159638 3.402002 3.853660 3.318843 8 H 2.215236 1.102245 2.161572 3.392783 3.801541 9 H 3.472883 2.171622 1.099770 2.169615 3.389571 10 H 3.986315 3.397691 2.171559 1.099592 2.173283 11 H 3.523761 3.807366 3.395987 2.171098 1.102979 12 H 2.175688 3.265118 3.822134 3.398494 2.167851 13 H 2.169239 3.262435 3.481961 2.977658 2.108645 14 H 1.125683 2.123386 2.978727 3.462006 3.269023 15 C 2.968122 2.862197 3.786340 4.167088 3.719454 16 C 2.846183 2.192476 2.630874 2.969953 2.877540 17 C 3.250203 2.964857 2.991130 2.630932 2.154835 18 C 3.602234 3.845278 4.214124 3.797189 2.838744 19 O 3.427050 3.769981 4.557859 4.534643 3.681135 20 H 3.467485 2.373830 2.592651 3.246303 3.578915 21 H 4.102587 3.653243 3.263293 2.627527 2.415459 22 O 4.495928 4.935723 5.214793 4.561389 3.420625 23 O 3.467037 3.385228 4.523829 5.145596 4.783892 6 7 8 9 10 6 C 0.000000 7 H 2.175092 0.000000 8 H 3.502437 2.502421 0.000000 9 H 3.982874 4.318451 2.500407 0.000000 10 H 3.472625 4.952257 4.304609 2.505697 0.000000 11 H 2.208643 4.200170 4.885764 4.305021 2.516118 12 H 1.127547 2.270476 4.138574 4.916855 4.324432 13 H 1.126790 2.883200 4.231507 4.520510 3.810449 14 H 2.188976 1.793252 2.619450 3.820022 4.482325 15 C 3.417673 2.470813 3.012101 4.498814 5.079164 16 C 3.131892 2.927957 2.588864 3.260702 3.762299 17 C 2.826641 3.495659 3.704498 3.757885 3.257553 18 C 2.982181 3.487261 4.536988 5.102216 4.492169 19 O 3.322722 2.890534 4.185620 5.424004 5.401853 20 H 3.976103 3.634997 2.444570 2.845155 3.881775 21 H 3.516337 4.505654 4.420018 3.851207 2.872911 22 O 3.573481 4.374900 5.695660 6.134136 5.130378 23 O 4.256486 2.698399 3.157486 5.126888 6.098911 11 12 13 14 15 11 H 0.000000 12 H 2.519867 0.000000 13 H 2.567228 1.809295 0.000000 14 H 4.221574 2.920893 2.281156 0.000000 15 C 4.404530 3.195332 4.509942 4.007238 0.000000 16 C 3.625904 3.305055 4.228479 3.906806 1.486766 17 C 2.539904 2.863479 3.870058 4.331214 2.329376 18 C 2.940671 2.432896 3.982532 4.687178 2.280560 19 O 4.060233 2.675153 4.354415 4.479351 1.409358 20 H 4.373724 4.314528 5.008836 4.394867 2.242542 21 H 2.501328 3.663877 4.424805 5.112492 3.350794 22 O 3.133759 2.811323 4.373470 5.503325 3.407683 23 O 5.540794 4.024426 5.266772 4.320176 1.220604 16 17 18 19 20 16 C 0.000000 17 C 1.404709 0.000000 18 C 2.325917 1.489629 0.000000 19 O 2.356793 2.361168 1.411424 0.000000 20 H 1.091434 2.237354 3.346757 3.340684 0.000000 21 H 2.233003 1.093185 2.247681 3.347726 2.707269 22 O 3.533909 2.504295 1.220304 2.236947 4.531276 23 O 2.501352 3.537576 3.409170 2.236386 2.919008 21 22 23 21 H 0.000000 22 O 2.924737 0.000000 23 O 4.537170 4.440980 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082020 0.817686 1.404929 2 6 0 -1.493020 1.292762 0.055890 3 6 0 -2.345184 0.515659 -0.724782 4 6 0 -2.248086 -0.875572 -0.631153 5 6 0 -1.269990 -1.407609 0.206387 6 6 0 -0.916683 -0.697709 1.469540 7 1 0 -0.123163 1.311246 1.725377 8 1 0 -1.416321 2.375853 -0.133780 9 1 0 -2.964173 0.974558 -1.509484 10 1 0 -2.809479 -1.519436 -1.323524 11 1 0 -1.036138 -2.485130 0.177657 12 1 0 0.136154 -0.943456 1.789706 13 1 0 -1.601776 -1.104060 2.266523 14 1 0 -1.860459 1.159010 2.142961 15 6 0 1.350523 1.191446 -0.254223 16 6 0 0.254890 0.652103 -1.102262 17 6 0 0.344650 -0.749085 -1.059550 18 6 0 1.519637 -1.082339 -0.206707 19 8 0 2.080647 0.114680 0.287795 20 1 0 -0.161497 1.257892 -1.909027 21 1 0 0.015944 -1.442622 -1.838018 22 8 0 2.075432 -2.116425 0.126311 23 8 0 1.735495 2.310757 0.043792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213982 0.8718301 0.6696757 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.9358575648 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.019829 0.008395 0.015529 Ang= -3.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497308069072E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003815518 0.001143161 0.002343933 2 6 0.003589931 -0.000062320 0.000659970 3 6 0.000860412 -0.000842952 -0.001175385 4 6 -0.000996732 -0.000036089 0.000869833 5 6 0.001235536 -0.002726924 -0.000530443 6 6 0.001195739 -0.002443215 -0.001707621 7 1 0.000081155 0.001480126 0.000064733 8 1 -0.000950837 -0.001123443 -0.000797152 9 1 0.000159563 -0.000143458 -0.000151306 10 1 -0.000211048 -0.000006860 -0.000051615 11 1 0.000255300 -0.000278441 -0.000510525 12 1 0.002197432 0.001087001 0.001894666 13 1 -0.000858816 -0.000537803 -0.000605277 14 1 0.000267899 -0.000091442 0.001961557 15 6 -0.000231055 -0.000265671 0.000147272 16 6 -0.000296277 0.003916645 -0.003364477 17 6 -0.001448873 0.001119102 0.000743740 18 6 0.000504930 -0.001236904 -0.001354043 19 8 -0.000868993 -0.000281698 0.001236114 20 1 -0.001256006 0.001774071 0.001032694 21 1 -0.000140135 0.000134871 -0.000187192 22 8 0.000791837 0.000134029 -0.000714690 23 8 -0.000065445 -0.000711787 0.000195216 ------------------------------------------------------------------- Cartesian Forces: Max 0.003916645 RMS 0.001338507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002738401 RMS 0.000847209 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06521 -0.00195 0.00461 0.00728 0.00829 Eigenvalues --- 0.01067 0.01285 0.01323 0.01839 0.02005 Eigenvalues --- 0.02121 0.02353 0.02552 0.02776 0.02876 Eigenvalues --- 0.03255 0.03465 0.03642 0.03925 0.03991 Eigenvalues --- 0.04159 0.04198 0.04554 0.04817 0.04955 Eigenvalues --- 0.05283 0.05984 0.06103 0.06851 0.08202 Eigenvalues --- 0.08617 0.10234 0.10604 0.11191 0.11527 Eigenvalues --- 0.12106 0.14539 0.15155 0.15731 0.21181 Eigenvalues --- 0.23007 0.25345 0.29077 0.31510 0.33109 Eigenvalues --- 0.36797 0.39411 0.39542 0.40199 0.40225 Eigenvalues --- 0.40502 0.40586 0.40626 0.41009 0.41552 Eigenvalues --- 0.44648 0.45753 0.49923 0.51988 0.61644 Eigenvalues --- 0.68147 0.94744 0.96491 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 R5 1 -0.67195 -0.46851 -0.17244 0.15177 0.12465 D67 D20 R20 D19 R8 1 0.12161 -0.12028 0.12003 -0.11527 -0.11037 RFO step: Lambda0=1.557646021D-04 Lambda=-3.46545055D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10858794 RMS(Int)= 0.00431393 Iteration 2 RMS(Cart)= 0.00608416 RMS(Int)= 0.00105909 Iteration 3 RMS(Cart)= 0.00001345 RMS(Int)= 0.00105904 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00105904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81215 -0.00102 0.00000 0.00041 -0.00004 2.81211 R2 2.88326 -0.00206 0.00000 -0.01645 -0.01710 2.86617 R3 2.12600 -0.00024 0.00000 0.00074 0.00074 2.12674 R4 2.12723 -0.00046 0.00000 0.00011 0.00011 2.12734 R5 2.63176 -0.00087 0.00000 0.00067 0.00150 2.63326 R6 2.08294 -0.00008 0.00000 0.00020 0.00020 2.08314 R7 4.14318 0.00219 0.00000 -0.04244 -0.04178 4.10140 R8 2.64137 0.00121 0.00000 0.00342 0.00504 2.64641 R9 2.07826 -0.00004 0.00000 -0.00062 -0.00062 2.07765 R10 2.63290 0.00019 0.00000 0.00886 0.00954 2.64245 R11 2.07793 -0.00011 0.00000 -0.00054 -0.00054 2.07739 R12 2.81838 -0.00134 0.00000 0.00125 0.00106 2.81944 R13 2.08433 -0.00042 0.00000 0.00031 0.00031 2.08464 R14 4.07205 0.00254 0.00000 0.00177 0.00054 4.07258 R15 2.13075 -0.00268 0.00000 -0.00969 -0.00969 2.12107 R16 2.12932 -0.00020 0.00000 -0.00041 -0.00041 2.12892 R17 2.80958 0.00074 0.00000 0.00303 0.00393 2.81351 R18 2.66330 0.00057 0.00000 0.00943 0.00935 2.67265 R19 2.30661 -0.00029 0.00000 -0.00179 -0.00179 2.30482 R20 2.65452 0.00149 0.00000 0.01625 0.01602 2.67054 R21 2.06251 0.00098 0.00000 0.00254 0.00254 2.06505 R22 2.81499 0.00011 0.00000 -0.00149 -0.00201 2.81298 R23 2.06582 -0.00013 0.00000 -0.00136 -0.00136 2.06446 R24 2.66720 -0.00116 0.00000 -0.01257 -0.01352 2.65368 R25 2.30604 -0.00093 0.00000 0.00045 0.00045 2.30649 A1 1.96643 0.00274 0.00000 0.03640 0.03313 1.99956 A2 1.93216 -0.00194 0.00000 -0.03198 -0.03194 1.90022 A3 1.88238 -0.00035 0.00000 0.00198 0.00384 1.88622 A4 1.90849 0.00048 0.00000 0.01846 0.02055 1.92904 A5 1.92658 -0.00219 0.00000 -0.03715 -0.03690 1.88968 A6 1.84379 0.00110 0.00000 0.00961 0.00919 1.85298 A7 2.09327 -0.00086 0.00000 0.01224 0.01099 2.10426 A8 2.03809 -0.00007 0.00000 -0.03522 -0.03523 2.00286 A9 1.73696 -0.00142 0.00000 -0.01402 -0.01378 1.72317 A10 2.08796 0.00097 0.00000 0.02897 0.03011 2.11807 A11 1.59946 0.00176 0.00000 0.02248 0.02198 1.62144 A12 1.71202 -0.00044 0.00000 -0.02208 -0.02289 1.68913 A13 2.06614 -0.00067 0.00000 -0.01219 -0.01377 2.05237 A14 2.10776 0.00009 0.00000 0.00099 0.00182 2.10958 A15 2.09696 0.00059 0.00000 0.01177 0.01243 2.10938 A16 2.05908 0.00028 0.00000 0.00428 0.00256 2.06164 A17 2.10038 -0.00008 0.00000 -0.00027 0.00050 2.10087 A18 2.10985 -0.00012 0.00000 -0.00181 -0.00104 2.10881 A19 2.08710 0.00063 0.00000 0.01029 0.00929 2.09638 A20 2.10160 0.00001 0.00000 -0.00513 -0.00427 2.09733 A21 1.62700 0.00005 0.00000 0.00335 0.00261 1.62960 A22 2.02288 -0.00058 0.00000 -0.00230 -0.00207 2.02081 A23 1.74630 -0.00064 0.00000 -0.02418 -0.02436 1.72193 A24 1.69550 0.00048 0.00000 0.01337 0.01412 1.70962 A25 1.99459 -0.00159 0.00000 -0.03126 -0.03400 1.96059 A26 1.90676 0.00150 0.00000 0.04120 0.04150 1.94825 A27 1.89890 0.00029 0.00000 0.00770 0.00865 1.90754 A28 1.93686 -0.00090 0.00000 -0.02341 -0.02149 1.91537 A29 1.85809 0.00131 0.00000 0.01845 0.01886 1.87695 A30 1.86323 -0.00055 0.00000 -0.01211 -0.01277 1.85046 A31 1.90073 0.00013 0.00000 0.00508 0.00653 1.90725 A32 2.35229 0.00054 0.00000 0.00483 0.00409 2.35638 A33 2.03010 -0.00067 0.00000 -0.00980 -0.01055 2.01955 A34 1.75198 0.00024 0.00000 -0.07056 -0.07156 1.68042 A35 1.90324 -0.00184 0.00000 -0.06352 -0.06728 1.83596 A36 1.49485 0.00170 0.00000 0.12405 0.12554 1.62039 A37 1.87279 -0.00067 0.00000 -0.00965 -0.01236 1.86042 A38 2.09603 0.00070 0.00000 0.04346 0.04502 2.14105 A39 2.21493 -0.00006 0.00000 -0.03322 -0.03203 2.18290 A40 1.84920 0.00107 0.00000 0.06345 0.06064 1.90984 A41 1.75821 -0.00151 0.00000 -0.03195 -0.03203 1.72619 A42 1.56996 0.00019 0.00000 -0.01434 -0.01320 1.55676 A43 1.86603 -0.00010 0.00000 0.00130 0.00337 1.86941 A44 2.20429 -0.00024 0.00000 0.00211 0.00125 2.20554 A45 2.09780 0.00041 0.00000 -0.01330 -0.01438 2.08341 A46 1.90115 0.00054 0.00000 0.00672 0.00598 1.90713 A47 2.35332 -0.00006 0.00000 -0.00072 -0.00044 2.35288 A48 2.02866 -0.00048 0.00000 -0.00578 -0.00551 2.02314 A49 1.88315 0.00011 0.00000 -0.00257 -0.00296 1.88018 D1 0.60769 -0.00072 0.00000 -0.10903 -0.11012 0.49757 D2 -2.91136 -0.00039 0.00000 -0.08603 -0.08715 -2.99852 D3 -1.09358 -0.00172 0.00000 -0.13010 -0.13039 -1.22397 D4 2.75094 0.00043 0.00000 -0.08254 -0.08368 2.66725 D5 -0.76812 0.00076 0.00000 -0.05954 -0.06072 -0.82884 D6 1.04966 -0.00057 0.00000 -0.10361 -0.10395 0.94571 D7 -1.52300 0.00052 0.00000 -0.08698 -0.08746 -1.61047 D8 1.24113 0.00085 0.00000 -0.06398 -0.06450 1.17663 D9 3.05891 -0.00048 0.00000 -0.10804 -0.10773 2.95118 D10 -0.05740 0.00060 0.00000 0.14624 0.14573 0.08833 D11 2.12413 -0.00059 0.00000 0.12480 0.12422 2.24835 D12 -2.13107 -0.00026 0.00000 0.13733 0.13761 -1.99347 D13 -2.21384 0.00083 0.00000 0.14850 0.14786 -2.06598 D14 -0.03231 -0.00035 0.00000 0.12706 0.12636 0.09405 D15 1.99567 -0.00002 0.00000 0.13959 0.13974 2.13541 D16 2.04814 0.00047 0.00000 0.14728 0.14631 2.19445 D17 -2.05351 -0.00071 0.00000 0.12584 0.12480 -1.92871 D18 -0.02553 -0.00038 0.00000 0.13838 0.13819 0.11266 D19 -0.58684 0.00076 0.00000 0.00837 0.00763 -0.57921 D20 2.72260 0.00064 0.00000 0.00339 0.00324 2.72584 D21 2.94299 0.00066 0.00000 -0.00135 -0.00253 2.94046 D22 -0.03076 0.00055 0.00000 -0.00632 -0.00692 -0.03768 D23 1.19292 0.00001 0.00000 0.00727 0.00660 1.19953 D24 -1.78082 -0.00010 0.00000 0.00230 0.00221 -1.77861 D25 -0.85771 0.00069 0.00000 -0.03659 -0.03991 -0.89762 D26 1.10627 -0.00057 0.00000 -0.10075 -0.09932 1.00696 D27 -2.94898 -0.00031 0.00000 -0.10034 -0.10088 -3.04986 D28 -2.96487 0.00139 0.00000 -0.05202 -0.05382 -3.01869 D29 -1.00088 0.00012 0.00000 -0.11617 -0.11323 -1.11412 D30 1.22705 0.00038 0.00000 -0.11577 -0.11480 1.11225 D31 1.21968 0.00013 0.00000 -0.08298 -0.08544 1.13424 D32 -3.09952 -0.00113 0.00000 -0.14714 -0.14485 3.03882 D33 -0.87159 -0.00087 0.00000 -0.14674 -0.14641 -1.01800 D34 -0.03771 0.00091 0.00000 0.06445 0.06425 0.02654 D35 -3.00265 0.00043 0.00000 0.05076 0.05110 -2.95156 D36 2.93711 0.00097 0.00000 0.06833 0.06759 3.00470 D37 -0.02783 0.00049 0.00000 0.05465 0.05444 0.02660 D38 0.60394 -0.00047 0.00000 -0.01077 -0.01066 0.59328 D39 -2.95126 -0.00046 0.00000 -0.00341 -0.00291 -2.95417 D40 -1.20204 0.00012 0.00000 0.01343 0.01448 -1.18757 D41 -2.71530 0.00002 0.00000 0.00316 0.00272 -2.71258 D42 0.01268 0.00002 0.00000 0.01052 0.01047 0.02316 D43 1.76190 0.00061 0.00000 0.02736 0.02786 1.78976 D44 -0.53040 -0.00011 0.00000 -0.09674 -0.09587 -0.62627 D45 -2.69591 -0.00017 0.00000 -0.10909 -0.10860 -2.80451 D46 1.56622 0.00021 0.00000 -0.09318 -0.09290 1.47331 D47 3.00675 -0.00023 0.00000 -0.10296 -0.10264 2.90411 D48 0.84124 -0.00030 0.00000 -0.11530 -0.11537 0.72587 D49 -1.17982 0.00008 0.00000 -0.09939 -0.09967 -1.27949 D50 1.20743 -0.00026 0.00000 -0.10459 -0.10519 1.10224 D51 -0.95808 -0.00033 0.00000 -0.11694 -0.11792 -1.07600 D52 -2.97914 0.00005 0.00000 -0.10103 -0.10222 -3.08136 D53 1.07170 0.00004 0.00000 -0.11121 -0.11254 0.95916 D54 3.01314 -0.00030 0.00000 -0.10200 -0.10310 2.91004 D55 -1.16203 -0.00001 0.00000 -0.12236 -0.12330 -1.28533 D56 -1.03677 -0.00051 0.00000 -0.11848 -0.11863 -1.15539 D57 0.90467 -0.00085 0.00000 -0.10926 -0.10919 0.79549 D58 3.01269 -0.00056 0.00000 -0.12962 -0.12939 2.88330 D59 -3.09612 0.00012 0.00000 -0.11394 -0.11432 3.07274 D60 -1.15468 -0.00022 0.00000 -0.10472 -0.10488 -1.25956 D61 0.95334 0.00007 0.00000 -0.12508 -0.12508 0.82826 D62 1.98524 -0.00195 0.00000 -0.11808 -0.11869 1.86655 D63 -0.00207 0.00019 0.00000 -0.01514 -0.01517 -0.01724 D64 -2.71013 0.00031 0.00000 -0.00544 -0.00550 -2.71563 D65 -1.17002 -0.00143 0.00000 -0.10737 -0.10782 -1.27784 D66 3.12585 0.00072 0.00000 -0.00444 -0.00429 3.12156 D67 0.41779 0.00084 0.00000 0.00526 0.00538 0.42317 D68 0.02687 -0.00031 0.00000 -0.00036 -0.00056 0.02630 D69 -3.10390 -0.00073 0.00000 -0.00895 -0.00919 -3.11310 D70 -0.04074 -0.00044 0.00000 0.12724 0.12594 0.08520 D71 -1.90521 0.00085 0.00000 0.13674 0.13555 -1.76966 D72 1.74046 0.00057 0.00000 0.16079 0.15915 1.89962 D73 1.84233 -0.00128 0.00000 0.01408 0.01423 1.85656 D74 -0.02215 0.00001 0.00000 0.02358 0.02384 0.00170 D75 -2.65965 -0.00028 0.00000 0.04763 0.04745 -2.61221 D76 -1.77112 -0.00118 0.00000 0.02897 0.02930 -1.74181 D77 2.64760 0.00011 0.00000 0.03847 0.03892 2.68651 D78 0.01009 -0.00017 0.00000 0.06252 0.06252 0.07261 D79 -1.88898 -0.00071 0.00000 -0.08138 -0.07935 -1.96833 D80 1.26555 -0.00059 0.00000 -0.10418 -0.10240 1.16315 D81 0.03943 -0.00018 0.00000 -0.02432 -0.02495 0.01448 D82 -3.08922 -0.00006 0.00000 -0.04711 -0.04801 -3.13723 D83 2.71382 -0.00013 0.00000 -0.04163 -0.04168 2.67214 D84 -0.41484 -0.00001 0.00000 -0.06443 -0.06474 -0.47958 D85 -0.04067 0.00030 0.00000 0.01492 0.01548 -0.02519 D86 3.09070 0.00021 0.00000 0.03296 0.03368 3.12438 Item Value Threshold Converged? Maximum Force 0.002738 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.432467 0.001800 NO RMS Displacement 0.108963 0.001200 NO Predicted change in Energy=-2.900036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.293296 -0.885045 -1.089479 2 6 0 1.734705 0.527833 -0.936531 3 6 0 2.382706 0.946080 0.224028 4 6 0 2.012230 0.336753 1.429287 5 6 0 1.043486 -0.670786 1.388003 6 6 0 0.967508 -1.588530 0.214124 7 1 0 0.410364 -0.917191 -1.786598 8 1 0 1.835733 1.084851 -1.882417 9 1 0 3.041710 1.826096 0.216248 10 1 0 2.357185 0.747573 2.388824 11 1 0 0.597768 -1.049942 2.323151 12 1 0 -0.042478 -2.076949 0.179446 13 1 0 1.709059 -2.419410 0.384158 14 1 0 2.117970 -1.455067 -1.601614 15 6 0 -0.963316 0.838254 -1.445010 16 6 0 -0.156889 1.399742 -0.326496 17 6 0 -0.532890 0.691664 0.837270 18 6 0 -1.564560 -0.301667 0.431350 19 8 0 -1.785758 -0.201236 -0.951746 20 1 0 0.244706 2.415948 -0.340921 21 1 0 -0.534371 1.078664 1.858893 22 8 0 -2.219761 -1.149223 1.016231 23 8 0 -1.064423 1.072202 -2.637741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488106 0.000000 3 C 2.503025 1.393461 0.000000 4 C 2.890301 2.389692 1.400422 0.000000 5 C 2.499245 2.705167 2.400543 1.398322 0.000000 6 C 1.516710 2.528160 2.902952 2.504951 1.491984 7 H 1.125424 2.136490 3.377060 3.805295 3.246483 8 H 2.191685 1.102350 2.180722 3.399733 3.795466 9 H 3.480253 2.173166 1.099443 2.179320 3.405926 10 H 3.986966 3.390244 2.174028 1.099308 2.176968 11 H 3.486687 3.795724 3.402414 2.173158 1.103143 12 H 2.194333 3.344948 3.875850 3.407328 2.148772 13 H 2.167657 3.229724 3.435981 2.963215 2.123294 14 H 1.125742 2.126292 3.027964 3.522522 3.272220 15 C 2.861549 2.763011 3.740746 4.167369 3.785554 16 C 2.811660 2.170368 2.637884 2.986268 2.944060 17 C 3.087609 2.883609 2.990234 2.637059 2.155119 18 C 3.289466 3.666649 4.144969 3.767875 2.802380 19 O 3.157078 3.595196 4.480499 4.514805 3.701286 20 H 3.543507 2.477868 2.655320 3.252818 3.627003 21 H 3.986153 3.642323 3.346596 2.687037 2.402487 22 O 4.104311 4.718432 5.118651 4.504274 3.319020 23 O 3.433187 3.320477 4.482000 5.152416 4.867021 6 7 8 9 10 6 C 0.000000 7 H 2.182658 0.000000 8 H 3.506603 2.459478 0.000000 9 H 3.995246 4.296626 2.531446 0.000000 10 H 3.481077 4.898541 4.316152 2.520293 0.000000 11 H 2.207890 4.116161 4.876135 4.322439 2.516132 12 H 1.122421 2.327109 4.216152 4.974669 4.314818 13 H 1.126574 2.942015 4.175315 4.452918 3.803753 14 H 2.153667 1.799847 2.570932 3.863153 4.564258 15 C 3.517114 2.255053 2.843732 4.447004 5.072695 16 C 3.238257 2.796757 2.547663 3.272214 3.757507 17 C 2.799784 3.219135 3.627901 3.801364 3.280698 18 C 2.848609 3.032901 4.340269 5.078520 4.506961 19 O 3.296106 2.456119 3.954158 5.364581 5.405888 20 H 4.106868 3.636928 2.584453 2.912318 3.833739 21 H 3.474885 4.262108 4.428863 4.005658 2.958301 22 O 3.315879 3.850616 5.462626 6.097177 5.141039 23 O 4.397883 2.618611 2.996928 5.057068 6.089264 11 12 13 14 15 11 H 0.000000 12 H 2.461733 0.000000 13 H 2.621088 1.796404 0.000000 14 H 4.228347 2.868179 2.245096 0.000000 15 C 4.494586 3.461966 4.593454 3.844238 0.000000 16 C 3.686609 3.515174 4.309607 3.866632 1.488848 17 C 2.553316 2.887638 3.861403 4.193289 2.327135 18 C 2.968921 2.351981 3.899185 4.361685 2.276321 19 O 4.138411 2.799450 4.349561 4.151326 1.414305 20 H 4.385695 4.532040 5.103994 4.481431 2.273203 21 H 2.455247 3.608378 4.409574 5.042798 3.340294 22 O 3.107469 2.510267 4.177142 5.075683 3.403884 23 O 5.645956 4.347191 5.386597 4.193837 1.219656 16 17 18 19 20 16 C 0.000000 17 C 1.413189 0.000000 18 C 2.334665 1.488563 0.000000 19 O 2.367970 2.359561 1.404268 0.000000 20 H 1.092777 2.228440 3.354888 3.368315 0.000000 21 H 2.240872 1.092467 2.237069 3.332237 2.689697 22 O 3.543385 2.503283 1.220544 2.227099 4.541575 23 O 2.504546 3.535963 3.399554 2.232610 2.965612 21 22 23 21 H 0.000000 22 O 2.917892 0.000000 23 O 4.527771 4.429565 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.787168 0.643691 1.471130 2 6 0 -1.233242 1.397007 0.267805 3 6 0 -2.257212 0.903208 -0.538038 4 6 0 -2.365968 -0.486760 -0.669736 5 6 0 -1.464997 -1.288402 0.038025 6 6 0 -0.975080 -0.858579 1.380132 7 1 0 0.289977 0.894751 1.679232 8 1 0 -0.970400 2.467561 0.269712 9 1 0 -2.854058 1.577812 -1.168480 10 1 0 -3.034278 -0.922820 -1.425839 11 1 0 -1.400908 -2.369350 -0.172614 12 1 0 -0.030648 -1.409709 1.633377 13 1 0 -1.739112 -1.184916 2.141007 14 1 0 -1.373229 1.019739 2.355672 15 6 0 1.466458 1.091240 -0.234547 16 6 0 0.312817 0.756037 -1.113989 17 6 0 0.223051 -0.654018 -1.142055 18 6 0 1.317114 -1.179715 -0.280377 19 8 0 2.033955 -0.103277 0.266787 20 1 0 -0.040339 1.423535 -1.903856 21 1 0 -0.146482 -1.263249 -1.970166 22 8 0 1.698192 -2.293445 0.042288 23 8 0 2.003456 2.124770 0.127406 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2256843 0.9028061 0.6883339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.5499385477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996689 -0.050827 -0.013339 0.062050 Ang= -9.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.485692864000E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000859342 -0.003292874 -0.004889042 2 6 -0.001183990 0.002130938 -0.000854503 3 6 -0.001548547 -0.002913095 0.003993412 4 6 -0.000139733 -0.000902031 -0.004473382 5 6 0.001093093 0.002581910 0.000783638 6 6 0.003100169 0.002798895 0.005968712 7 1 0.001388649 -0.004161406 -0.000479681 8 1 0.001759485 0.001147014 0.000427089 9 1 -0.000476357 -0.000198509 0.000483770 10 1 0.000020899 -0.000338052 -0.000146680 11 1 0.000442864 0.000089061 -0.000350376 12 1 -0.000022752 -0.000784324 -0.002420261 13 1 0.000058443 0.000209548 0.000137093 14 1 0.000879516 0.001023036 -0.000987502 15 6 -0.002963589 0.003558456 0.001628249 16 6 0.000008717 -0.006820460 0.003248867 17 6 -0.002465139 0.001102498 0.002068231 18 6 -0.000341998 0.000441530 0.001581526 19 8 0.000917393 0.004098087 -0.003323302 20 1 -0.000641359 -0.001256649 -0.002556609 21 1 0.000797875 0.001530846 0.000052559 22 8 -0.001732620 -0.000842691 0.002013011 23 8 0.000189640 0.000798271 -0.001904819 ------------------------------------------------------------------- Cartesian Forces: Max 0.006820460 RMS 0.002198668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005834972 RMS 0.001848221 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06480 -0.00103 0.00460 0.00739 0.00828 Eigenvalues --- 0.01069 0.01317 0.01328 0.01838 0.02027 Eigenvalues --- 0.02116 0.02366 0.02613 0.02851 0.02893 Eigenvalues --- 0.03259 0.03464 0.03671 0.03879 0.03978 Eigenvalues --- 0.04158 0.04263 0.04659 0.04819 0.04974 Eigenvalues --- 0.05235 0.05946 0.06075 0.06900 0.08230 Eigenvalues --- 0.08510 0.10194 0.10651 0.11194 0.11672 Eigenvalues --- 0.12121 0.14495 0.14955 0.15776 0.21247 Eigenvalues --- 0.23020 0.25163 0.29062 0.31534 0.32728 Eigenvalues --- 0.36794 0.39281 0.39530 0.40198 0.40223 Eigenvalues --- 0.40496 0.40593 0.40612 0.41001 0.41538 Eigenvalues --- 0.44623 0.45712 0.49783 0.51744 0.61528 Eigenvalues --- 0.67868 0.94748 0.96512 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 D67 1 -0.67074 -0.46843 -0.16924 0.15674 0.12573 R5 D20 R20 D19 R8 1 0.12373 -0.12075 0.11910 -0.11554 -0.10842 RFO step: Lambda0=2.580959269D-06 Lambda=-4.45090370D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10334717 RMS(Int)= 0.00432191 Iteration 2 RMS(Cart)= 0.00546001 RMS(Int)= 0.00114793 Iteration 3 RMS(Cart)= 0.00001123 RMS(Int)= 0.00114788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81211 0.00357 0.00000 0.00372 0.00403 2.81615 R2 2.86617 0.00273 0.00000 0.01480 0.01607 2.88224 R3 2.12674 -0.00067 0.00000 -0.00382 -0.00382 2.12292 R4 2.12734 0.00058 0.00000 0.00047 0.00047 2.12781 R5 2.63326 -0.00019 0.00000 0.00641 0.00652 2.63978 R6 2.08314 0.00037 0.00000 0.00010 0.00010 2.08323 R7 4.10140 0.00359 0.00000 0.09982 0.10054 4.20194 R8 2.64641 -0.00570 0.00000 -0.01230 -0.01300 2.63341 R9 2.07765 -0.00045 0.00000 0.00045 0.00045 2.07810 R10 2.64245 -0.00440 0.00000 -0.00878 -0.00956 2.63289 R11 2.07739 -0.00025 0.00000 0.00023 0.00023 2.07762 R12 2.81944 0.00011 0.00000 -0.02118 -0.02058 2.79886 R13 2.08464 -0.00051 0.00000 -0.00415 -0.00415 2.08048 R14 4.07258 0.00348 0.00000 -0.03914 -0.04027 4.03232 R15 2.12107 0.00044 0.00000 0.00506 0.00506 2.12613 R16 2.12892 -0.00010 0.00000 0.00111 0.00111 2.13003 R17 2.81351 -0.00146 0.00000 -0.02205 -0.02169 2.79182 R18 2.67265 -0.00239 0.00000 -0.01018 -0.00978 2.66287 R19 2.30482 0.00200 0.00000 0.00264 0.00264 2.30746 R20 2.67054 0.00078 0.00000 -0.00882 -0.00941 2.66113 R21 2.06505 -0.00137 0.00000 0.00017 0.00017 2.06522 R22 2.81298 0.00063 0.00000 0.00936 0.00890 2.82188 R23 2.06446 0.00059 0.00000 0.00427 0.00427 2.06873 R24 2.65368 0.00346 0.00000 0.02327 0.02316 2.67685 R25 2.30649 0.00248 0.00000 0.00011 0.00011 2.30660 A1 1.99956 -0.00456 0.00000 -0.03468 -0.03634 1.96322 A2 1.90022 0.00437 0.00000 0.04764 0.04791 1.94813 A3 1.88622 -0.00034 0.00000 -0.00569 -0.00486 1.88136 A4 1.92904 -0.00089 0.00000 -0.02192 -0.02170 1.90734 A5 1.88968 0.00317 0.00000 0.03495 0.03638 1.92606 A6 1.85298 -0.00159 0.00000 -0.01958 -0.01975 1.83324 A7 2.10426 -0.00098 0.00000 -0.00309 -0.00378 2.10048 A8 2.00286 0.00074 0.00000 0.01844 0.01894 2.02180 A9 1.72317 0.00583 0.00000 0.01597 0.01334 1.73651 A10 2.11807 -0.00033 0.00000 -0.01078 -0.01073 2.10734 A11 1.62144 -0.00413 0.00000 -0.06199 -0.06083 1.56061 A12 1.68913 0.00011 0.00000 0.03574 0.03608 1.72522 A13 2.05237 0.00186 0.00000 0.01680 0.01708 2.06945 A14 2.10958 -0.00039 0.00000 -0.00623 -0.00630 2.10328 A15 2.10938 -0.00148 0.00000 -0.01045 -0.01061 2.09877 A16 2.06164 0.00104 0.00000 -0.00197 -0.00267 2.05897 A17 2.10087 -0.00031 0.00000 0.00119 0.00150 2.10237 A18 2.10881 -0.00074 0.00000 -0.00223 -0.00206 2.10675 A19 2.09638 -0.00184 0.00000 -0.05365 -0.05527 2.04112 A20 2.09733 0.00037 0.00000 0.01092 0.01046 2.10779 A21 1.62960 -0.00220 0.00000 0.05252 0.05356 1.68317 A22 2.02081 0.00076 0.00000 0.02045 0.02095 2.04175 A23 1.72193 0.00522 0.00000 0.04247 0.04178 1.76372 A24 1.70962 -0.00114 0.00000 -0.04022 -0.03903 1.67059 A25 1.96059 0.00246 0.00000 0.03405 0.03157 1.99217 A26 1.94825 -0.00312 0.00000 -0.03254 -0.03307 1.91519 A27 1.90754 0.00026 0.00000 -0.01365 -0.01187 1.89568 A28 1.91537 0.00177 0.00000 0.01476 0.01601 1.93139 A29 1.87695 -0.00184 0.00000 -0.01987 -0.01899 1.85796 A30 1.85046 0.00036 0.00000 0.01626 0.01566 1.86612 A31 1.90725 -0.00038 0.00000 -0.01454 -0.01448 1.89277 A32 2.35638 -0.00044 0.00000 0.00605 0.00601 2.36239 A33 2.01955 0.00082 0.00000 0.00851 0.00846 2.02801 A34 1.68042 0.00305 0.00000 0.01187 0.01325 1.69368 A35 1.83596 0.00087 0.00000 0.03063 0.02673 1.86269 A36 1.62039 -0.00210 0.00000 -0.03741 -0.03659 1.58380 A37 1.86042 0.00175 0.00000 0.03325 0.03206 1.89248 A38 2.14105 -0.00304 0.00000 -0.03754 -0.03779 2.10326 A39 2.18290 0.00052 0.00000 0.00292 0.00445 2.18735 A40 1.90984 -0.00195 0.00000 -0.03623 -0.03974 1.87010 A41 1.72619 0.00447 0.00000 0.11578 0.11696 1.84314 A42 1.55676 -0.00090 0.00000 -0.00116 -0.00090 1.55586 A43 1.86941 -0.00113 0.00000 -0.02110 -0.02055 1.84885 A44 2.20554 0.00059 0.00000 -0.02437 -0.02434 2.18120 A45 2.08341 -0.00003 0.00000 0.01157 0.00861 2.09202 A46 1.90713 -0.00113 0.00000 -0.00342 -0.00455 1.90258 A47 2.35288 -0.00030 0.00000 -0.00280 -0.00233 2.35055 A48 2.02314 0.00144 0.00000 0.00638 0.00687 2.03002 A49 1.88018 0.00088 0.00000 0.00642 0.00595 1.88613 D1 0.49757 0.00134 0.00000 -0.06738 -0.06574 0.43183 D2 -2.99852 -0.00039 0.00000 -0.05600 -0.05439 -3.05291 D3 -1.22397 0.00285 0.00000 -0.00296 -0.00106 -1.22503 D4 2.66725 0.00029 0.00000 -0.08396 -0.08409 2.58316 D5 -0.82884 -0.00144 0.00000 -0.07258 -0.07274 -0.90157 D6 0.94571 0.00180 0.00000 -0.01953 -0.01940 0.92631 D7 -1.61047 0.00051 0.00000 -0.08531 -0.08499 -1.69546 D8 1.17663 -0.00122 0.00000 -0.07393 -0.07364 1.10299 D9 2.95118 0.00203 0.00000 -0.02089 -0.02031 2.93087 D10 0.08833 -0.00026 0.00000 0.11385 0.11416 0.20248 D11 2.24835 0.00156 0.00000 0.13418 0.13330 2.38165 D12 -1.99347 0.00031 0.00000 0.12632 0.12623 -1.86724 D13 -2.06598 -0.00194 0.00000 0.09389 0.09450 -1.97148 D14 0.09405 -0.00013 0.00000 0.11421 0.11364 0.20769 D15 2.13541 -0.00137 0.00000 0.10635 0.10657 2.24198 D16 2.19445 -0.00137 0.00000 0.10927 0.10974 2.30420 D17 -1.92871 0.00044 0.00000 0.12959 0.12889 -1.79982 D18 0.11266 -0.00080 0.00000 0.12174 0.12182 0.23448 D19 -0.57921 -0.00232 0.00000 0.00952 0.01024 -0.56897 D20 2.72584 -0.00215 0.00000 0.00963 0.01000 2.73584 D21 2.94046 -0.00067 0.00000 -0.00868 -0.00779 2.93267 D22 -0.03768 -0.00051 0.00000 -0.00857 -0.00803 -0.04571 D23 1.19953 0.00183 0.00000 -0.01035 -0.01143 1.18810 D24 -1.77861 0.00200 0.00000 -0.01024 -0.01167 -1.79028 D25 -0.89762 -0.00337 0.00000 -0.15778 -0.15883 -1.05645 D26 1.00696 -0.00034 0.00000 -0.11231 -0.11387 0.89309 D27 -3.04986 -0.00035 0.00000 -0.11511 -0.11624 3.11708 D28 -3.01869 -0.00240 0.00000 -0.14397 -0.14444 3.12006 D29 -1.11412 0.00064 0.00000 -0.09850 -0.09948 -1.21360 D30 1.11225 0.00063 0.00000 -0.10130 -0.10185 1.01040 D31 1.13424 -0.00136 0.00000 -0.12715 -0.12688 1.00736 D32 3.03882 0.00167 0.00000 -0.08168 -0.08192 2.95689 D33 -1.01800 0.00166 0.00000 -0.08448 -0.08430 -1.10230 D34 0.02654 -0.00058 0.00000 -0.02318 -0.02388 0.00266 D35 -2.95156 -0.00041 0.00000 -0.00240 -0.00289 -2.95445 D36 3.00470 -0.00064 0.00000 -0.02288 -0.02323 2.98147 D37 0.02660 -0.00047 0.00000 -0.00210 -0.00224 0.02436 D38 0.59328 0.00209 0.00000 0.06877 0.06665 0.65993 D39 -2.95417 0.00025 0.00000 0.01053 0.01023 -2.94394 D40 -1.18757 -0.00236 0.00000 -0.00287 -0.00066 -1.18822 D41 -2.71258 0.00196 0.00000 0.04823 0.04595 -2.66663 D42 0.02316 0.00012 0.00000 -0.01001 -0.01047 0.01269 D43 1.78976 -0.00248 0.00000 -0.02342 -0.02136 1.76840 D44 -0.62627 -0.00162 0.00000 -0.12115 -0.12119 -0.74746 D45 -2.80451 -0.00067 0.00000 -0.11452 -0.11348 -2.91800 D46 1.47331 -0.00101 0.00000 -0.13055 -0.12973 1.34358 D47 2.90411 0.00020 0.00000 -0.06419 -0.06545 2.83866 D48 0.72587 0.00115 0.00000 -0.05755 -0.05775 0.66812 D49 -1.27949 0.00080 0.00000 -0.07358 -0.07399 -1.35348 D50 1.10224 -0.00148 0.00000 -0.04634 -0.04941 1.05283 D51 -1.07600 -0.00053 0.00000 -0.03970 -0.04171 -1.11771 D52 -3.08136 -0.00087 0.00000 -0.05573 -0.05796 -3.13932 D53 0.95916 0.00038 0.00000 -0.11603 -0.11383 0.84532 D54 2.91004 0.00051 0.00000 -0.09934 -0.09933 2.81071 D55 -1.28533 0.00064 0.00000 -0.07935 -0.07781 -1.36314 D56 -1.15539 0.00189 0.00000 -0.07912 -0.07840 -1.23379 D57 0.79549 0.00202 0.00000 -0.06243 -0.06390 0.73159 D58 2.88330 0.00216 0.00000 -0.04244 -0.04238 2.84093 D59 3.07274 0.00014 0.00000 -0.10060 -0.09959 2.97316 D60 -1.25956 0.00027 0.00000 -0.08391 -0.08508 -1.34464 D61 0.82826 0.00041 0.00000 -0.06392 -0.06356 0.76469 D62 1.86655 0.00169 0.00000 0.01014 0.00750 1.87405 D63 -0.01724 -0.00067 0.00000 -0.03366 -0.03365 -0.05089 D64 -2.71563 0.00058 0.00000 -0.03437 -0.03461 -2.75024 D65 -1.27784 0.00127 0.00000 0.01927 0.01718 -1.26066 D66 3.12156 -0.00109 0.00000 -0.02454 -0.02398 3.09758 D67 0.42317 0.00016 0.00000 -0.02525 -0.02493 0.39823 D68 0.02630 0.00015 0.00000 -0.00601 -0.00714 0.01917 D69 -3.11310 0.00048 0.00000 -0.01317 -0.01472 -3.12781 D70 0.08520 0.00039 0.00000 0.12902 0.12754 0.21273 D71 -1.76966 -0.00338 0.00000 0.02181 0.02090 -1.74876 D72 1.89962 -0.00216 0.00000 0.08347 0.08198 1.98160 D73 1.85656 0.00464 0.00000 0.16427 0.16424 2.02079 D74 0.00170 0.00087 0.00000 0.05706 0.05760 0.05930 D75 -2.61221 0.00209 0.00000 0.11871 0.11868 -2.49353 D76 -1.74181 0.00220 0.00000 0.15216 0.15208 -1.58973 D77 2.68651 -0.00157 0.00000 0.04495 0.04545 2.73196 D78 0.07261 -0.00035 0.00000 0.10660 0.10652 0.17913 D79 -1.96833 -0.00018 0.00000 -0.06420 -0.06065 -2.02898 D80 1.16315 0.00112 0.00000 -0.04312 -0.04035 1.12280 D81 0.01448 -0.00084 0.00000 -0.06331 -0.06323 -0.04875 D82 -3.13723 0.00046 0.00000 -0.04223 -0.04292 3.10303 D83 2.67214 -0.00170 0.00000 -0.13177 -0.13169 2.54044 D84 -0.47958 -0.00040 0.00000 -0.11069 -0.11139 -0.59097 D85 -0.02519 0.00040 0.00000 0.04162 0.04283 0.01764 D86 3.12438 -0.00062 0.00000 0.02504 0.02677 -3.13203 Item Value Threshold Converged? Maximum Force 0.005835 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.538800 0.001800 NO RMS Displacement 0.103283 0.001200 NO Predicted change in Energy=-3.145153D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.297759 -0.962610 -1.080223 2 6 0 1.732833 0.459190 -0.980166 3 6 0 2.373563 0.921846 0.171689 4 6 0 2.023225 0.363024 1.399265 5 6 0 1.050137 -0.634063 1.409466 6 6 0 1.066467 -1.599369 0.286277 7 1 0 0.367345 -1.068056 -1.700901 8 1 0 1.831934 0.999751 -1.935812 9 1 0 3.021632 1.809379 0.131761 10 1 0 2.371963 0.816798 2.337997 11 1 0 0.604808 -0.976734 2.356217 12 1 0 0.117441 -2.203412 0.268157 13 1 0 1.908998 -2.318321 0.495439 14 1 0 2.091614 -1.526397 -1.645720 15 6 0 -0.995902 0.995592 -1.425683 16 6 0 -0.163655 1.373642 -0.265053 17 6 0 -0.582782 0.619465 0.847873 18 6 0 -1.642206 -0.303419 0.342132 19 8 0 -1.871883 -0.034652 -1.029567 20 1 0 0.311004 2.356995 -0.219516 21 1 0 -0.629526 0.991519 1.876374 22 8 0 -2.320567 -1.186877 0.841327 23 8 0 -1.080224 1.357323 -2.588874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490241 0.000000 3 C 2.505158 1.396909 0.000000 4 C 2.903699 2.399014 1.393543 0.000000 5 C 2.523453 2.715072 2.388389 1.393265 0.000000 6 C 1.525215 2.507107 2.842210 2.450534 1.481094 7 H 1.123401 2.171750 3.389869 3.794860 3.213867 8 H 2.206408 1.102400 2.177382 3.400699 3.804135 9 H 3.482035 2.172647 1.099683 2.166870 3.389651 10 H 4.000554 3.398025 2.168854 1.099430 2.171264 11 H 3.505639 3.803389 3.391941 2.173158 1.100945 12 H 2.179649 3.355183 3.855727 3.390872 2.152990 13 H 2.166627 3.150081 3.289273 2.831883 2.099956 14 H 1.125988 2.124675 3.062086 3.584205 3.348896 15 C 3.035586 2.816418 3.729656 4.182775 3.857476 16 C 2.873727 2.223572 2.613874 2.928096 2.882392 17 C 3.123612 2.954570 3.047726 2.676018 2.133810 18 C 3.331819 3.704177 4.201990 3.872604 2.915002 19 O 3.303075 3.638722 4.514611 4.607520 3.853099 20 H 3.568513 2.490351 2.542999 3.086758 3.485158 21 H 4.034168 3.744854 3.453889 2.767621 2.383649 22 O 4.103039 4.738926 5.189410 4.645644 3.462662 23 O 3.648688 3.362718 4.442859 5.150270 4.948816 6 7 8 9 10 6 C 0.000000 7 H 2.172543 0.000000 8 H 3.504147 2.544804 0.000000 9 H 3.932697 4.322444 2.519075 0.000000 10 H 3.428080 4.887112 4.311675 2.504948 0.000000 11 H 2.210307 4.065088 4.881992 4.307165 2.517921 12 H 1.125099 2.286630 4.249379 4.955343 4.299857 13 H 1.127164 2.960366 4.114185 4.290468 3.665832 14 H 2.188347 1.785000 2.555976 3.892528 4.630244 15 C 3.730684 2.488540 2.873483 4.385028 5.053689 16 C 3.264347 2.881928 2.629373 3.239349 3.676316 17 C 2.821106 3.201049 3.704642 3.862709 3.315106 18 C 3.003251 2.965965 4.353955 5.124408 4.620813 19 O 3.579621 2.555926 3.950889 5.356830 5.484129 20 H 4.059479 3.732111 2.664772 2.787613 3.627758 21 H 3.481020 4.246469 4.537798 4.128381 3.041802 22 O 3.456910 3.701610 5.453173 6.166046 5.317383 23 O 4.649388 2.960813 3.005829 4.942817 6.040184 11 12 13 14 15 11 H 0.000000 12 H 2.470275 0.000000 13 H 2.638800 1.809569 0.000000 14 H 4.304443 2.831720 2.290208 0.000000 15 C 4.555778 3.787117 4.807408 3.992694 0.000000 16 C 3.603590 3.627484 4.301724 3.924628 1.477369 17 C 2.496663 2.965639 3.868303 4.239708 2.341195 18 C 3.091757 2.590714 4.085876 4.403254 2.286987 19 O 4.299424 3.216367 4.672884 4.279516 1.409132 20 H 4.223088 4.590491 4.992326 4.503928 2.239702 21 H 2.372309 3.654025 4.393873 5.113673 3.322323 22 O 3.301040 2.702915 4.391927 5.076221 3.414270 23 O 5.721982 4.719731 5.653211 4.389298 1.221054 16 17 18 19 20 16 C 0.000000 17 C 1.408210 0.000000 18 C 2.316748 1.493274 0.000000 19 O 2.342182 2.369478 1.416526 0.000000 20 H 1.092867 2.226473 3.347877 3.337837 0.000000 21 H 2.224582 1.094725 2.248618 3.322795 2.672429 22 O 3.525990 2.506553 1.220601 2.242584 4.539777 23 O 2.498101 3.550086 3.415360 2.235119 2.923819 21 22 23 21 H 0.000000 22 O 2.945564 0.000000 23 O 4.502819 4.447210 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880573 0.499919 1.545459 2 6 0 -1.214896 1.387785 0.396224 3 6 0 -2.197003 1.012242 -0.523443 4 6 0 -2.363831 -0.342452 -0.804398 5 6 0 -1.539385 -1.252654 -0.146365 6 6 0 -1.214542 -0.962421 1.269219 7 1 0 0.201999 0.585255 1.833183 8 1 0 -0.916148 2.443652 0.501968 9 1 0 -2.717293 1.771113 -1.125701 10 1 0 -2.997669 -0.663680 -1.643331 11 1 0 -1.499060 -2.306552 -0.462201 12 1 0 -0.372767 -1.618227 1.625844 13 1 0 -2.126090 -1.242973 1.869943 14 1 0 -1.451382 0.869228 2.443031 15 6 0 1.518931 1.097254 -0.215323 16 6 0 0.349701 0.731982 -1.041215 17 6 0 0.274164 -0.672541 -1.109512 18 6 0 1.373380 -1.184980 -0.238309 19 8 0 2.109349 -0.086586 0.270045 20 1 0 -0.033978 1.422907 -1.796046 21 1 0 -0.031918 -1.242270 -1.992772 22 8 0 1.753663 -2.294274 0.100393 23 8 0 2.050568 2.142953 0.123569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217852 0.8665672 0.6661292 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 469.4443751159 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999597 -0.021034 0.017553 0.007461 Ang= -3.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476330396818E-01 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000320939 0.001382515 0.003400896 2 6 -0.001591824 0.001444224 0.003307403 3 6 0.000722033 -0.000722766 -0.006828584 4 6 -0.000271240 0.006468582 0.005161248 5 6 -0.001632966 0.000006385 0.002585644 6 6 -0.002513337 -0.009598497 -0.007723183 7 1 -0.000963562 0.003188111 -0.000483802 8 1 -0.000577610 0.000561773 0.000903236 9 1 0.000007596 0.000216797 -0.000265099 10 1 0.000573812 0.000195431 0.000021580 11 1 0.000698673 -0.001513424 0.000652955 12 1 0.000494108 0.001111981 -0.000011327 13 1 -0.000767327 -0.001386771 -0.000417712 14 1 0.000911642 -0.000298453 0.002407656 15 6 -0.000780881 -0.004963559 -0.001509647 16 6 0.006775355 0.007572915 -0.000434698 17 6 -0.001028988 0.000568308 -0.001973725 18 6 -0.000500437 -0.000521112 -0.002439213 19 8 -0.001310134 -0.003802237 0.005298557 20 1 0.000211333 -0.000102752 -0.000552399 21 1 0.000864073 -0.001507718 0.000199619 22 8 0.001022348 0.001754244 -0.002101613 23 8 -0.000021727 -0.000053975 0.000802206 ------------------------------------------------------------------- Cartesian Forces: Max 0.009598497 RMS 0.002796876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007370324 RMS 0.001641233 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06450 -0.00156 0.00463 0.00748 0.00828 Eigenvalues --- 0.01073 0.01320 0.01376 0.01837 0.02025 Eigenvalues --- 0.02118 0.02370 0.02727 0.02840 0.02888 Eigenvalues --- 0.03257 0.03467 0.03651 0.03858 0.03961 Eigenvalues --- 0.04161 0.04171 0.04620 0.04798 0.05167 Eigenvalues --- 0.05236 0.05959 0.06104 0.06947 0.08293 Eigenvalues --- 0.08321 0.10172 0.10592 0.11190 0.11737 Eigenvalues --- 0.12357 0.14193 0.14889 0.15849 0.21358 Eigenvalues --- 0.22936 0.24999 0.29126 0.31571 0.32466 Eigenvalues --- 0.36702 0.39182 0.39516 0.40199 0.40222 Eigenvalues --- 0.40489 0.40589 0.40603 0.40994 0.41515 Eigenvalues --- 0.44602 0.45678 0.49617 0.51638 0.61304 Eigenvalues --- 0.67669 0.94762 0.96527 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 D67 1 -0.66822 -0.46887 -0.16832 0.15298 0.12379 R20 R5 D20 D19 R8 1 0.12039 0.12035 -0.12027 -0.11615 -0.10974 RFO step: Lambda0=1.738350508D-05 Lambda=-3.47329133D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09182024 RMS(Int)= 0.00323003 Iteration 2 RMS(Cart)= 0.00422811 RMS(Int)= 0.00095143 Iteration 3 RMS(Cart)= 0.00000611 RMS(Int)= 0.00095142 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81615 -0.00083 0.00000 -0.00228 -0.00227 2.81388 R2 2.88224 -0.00227 0.00000 -0.00409 -0.00408 2.87815 R3 2.12292 0.00077 0.00000 0.00144 0.00144 2.12436 R4 2.12781 -0.00042 0.00000 -0.00018 -0.00018 2.12763 R5 2.63978 -0.00308 0.00000 -0.00572 -0.00518 2.63459 R6 2.08323 -0.00056 0.00000 -0.00009 -0.00009 2.08314 R7 4.20194 -0.00441 0.00000 -0.05947 -0.05950 4.14244 R8 2.63341 0.00444 0.00000 0.00318 0.00362 2.63704 R9 2.07810 0.00019 0.00000 -0.00025 -0.00025 2.07785 R10 2.63289 0.00654 0.00000 0.00396 0.00384 2.63673 R11 2.07762 0.00028 0.00000 0.00005 0.00005 2.07767 R12 2.79886 0.00737 0.00000 0.01515 0.01515 2.81401 R13 2.08048 0.00075 0.00000 0.00195 0.00195 2.08244 R14 4.03232 -0.00103 0.00000 0.03294 0.03268 4.06500 R15 2.12613 -0.00101 0.00000 -0.00023 -0.00023 2.12590 R16 2.13003 0.00023 0.00000 -0.00097 -0.00097 2.12906 R17 2.79182 0.00336 0.00000 0.01332 0.01333 2.80515 R18 2.66287 0.00189 0.00000 0.00100 0.00133 2.66420 R19 2.30746 -0.00078 0.00000 -0.00076 -0.00076 2.30670 R20 2.66113 0.00104 0.00000 0.00460 0.00384 2.66497 R21 2.06522 -0.00002 0.00000 -0.00055 -0.00055 2.06467 R22 2.82188 0.00008 0.00000 -0.00505 -0.00525 2.81663 R23 2.06873 -0.00036 0.00000 -0.00209 -0.00209 2.06664 R24 2.67685 -0.00552 0.00000 -0.01073 -0.01053 2.66632 R25 2.30660 -0.00270 0.00000 -0.00015 -0.00015 2.30645 A1 1.96322 0.00533 0.00000 0.01931 0.01697 1.98019 A2 1.94813 -0.00407 0.00000 -0.02197 -0.02117 1.92696 A3 1.88136 -0.00065 0.00000 -0.00127 -0.00059 1.88077 A4 1.90734 0.00026 0.00000 0.00727 0.00728 1.91462 A5 1.92606 -0.00316 0.00000 -0.01697 -0.01538 1.91068 A6 1.83324 0.00196 0.00000 0.01254 0.01217 1.84541 A7 2.10048 0.00106 0.00000 -0.00362 -0.00416 2.09633 A8 2.02180 -0.00040 0.00000 -0.00147 -0.00117 2.02063 A9 1.73651 -0.00183 0.00000 0.00227 0.00084 1.73735 A10 2.10734 -0.00046 0.00000 -0.00170 -0.00157 2.10577 A11 1.56061 0.00161 0.00000 0.03475 0.03450 1.59511 A12 1.72522 -0.00039 0.00000 -0.01830 -0.01696 1.70826 A13 2.06945 -0.00024 0.00000 -0.00637 -0.00668 2.06277 A14 2.10328 -0.00027 0.00000 0.00324 0.00341 2.10669 A15 2.09877 0.00049 0.00000 0.00299 0.00312 2.10189 A16 2.05897 -0.00168 0.00000 0.00377 0.00278 2.06175 A17 2.10237 0.00039 0.00000 -0.00196 -0.00151 2.10086 A18 2.10675 0.00140 0.00000 -0.00019 0.00026 2.10701 A19 2.04112 0.00183 0.00000 0.03371 0.03297 2.07409 A20 2.10779 -0.00025 0.00000 -0.00647 -0.00626 2.10152 A21 1.68317 -0.00101 0.00000 -0.03689 -0.03712 1.64605 A22 2.04175 -0.00101 0.00000 -0.01350 -0.01327 2.02848 A23 1.76372 -0.00152 0.00000 -0.01394 -0.01480 1.74892 A24 1.67059 0.00122 0.00000 0.01975 0.02102 1.69161 A25 1.99217 -0.00489 0.00000 -0.00812 -0.01086 1.98130 A26 1.91519 0.00228 0.00000 0.00811 0.00822 1.92341 A27 1.89568 0.00045 0.00000 0.00226 0.00379 1.89947 A28 1.93139 0.00094 0.00000 -0.00378 -0.00291 1.92847 A29 1.85796 0.00240 0.00000 0.00658 0.00744 1.86540 A30 1.86612 -0.00098 0.00000 -0.00494 -0.00537 1.86075 A31 1.89277 0.00071 0.00000 0.00782 0.00749 1.90026 A32 2.36239 -0.00044 0.00000 -0.00579 -0.00565 2.35674 A33 2.02801 -0.00027 0.00000 -0.00197 -0.00183 2.02618 A34 1.69368 -0.00020 0.00000 0.02132 0.02359 1.71726 A35 1.86269 -0.00022 0.00000 0.01385 0.01025 1.87295 A36 1.58380 -0.00001 0.00000 -0.01884 -0.01772 1.56608 A37 1.89248 -0.00304 0.00000 -0.01681 -0.01698 1.87550 A38 2.10326 0.00217 0.00000 0.00497 0.00480 2.10806 A39 2.18735 0.00119 0.00000 0.00602 0.00648 2.19384 A40 1.87010 0.00094 0.00000 0.00821 0.00459 1.87469 A41 1.84314 -0.00219 0.00000 -0.06344 -0.06197 1.78118 A42 1.55586 0.00011 0.00000 0.00421 0.00571 1.56157 A43 1.84885 0.00097 0.00000 0.01160 0.01165 1.86050 A44 2.18120 -0.00005 0.00000 0.01320 0.01316 2.19436 A45 2.09202 -0.00038 0.00000 0.00256 0.00152 2.09354 A46 1.90258 0.00172 0.00000 0.00197 0.00137 1.90395 A47 2.35055 0.00044 0.00000 0.00115 0.00145 2.35199 A48 2.03002 -0.00215 0.00000 -0.00312 -0.00280 2.02721 A49 1.88613 -0.00032 0.00000 -0.00171 -0.00184 1.88429 D1 0.43183 -0.00054 0.00000 0.08716 0.08807 0.51990 D2 -3.05291 -0.00001 0.00000 0.06588 0.06718 -2.98573 D3 -1.22503 -0.00157 0.00000 0.04561 0.04780 -1.17722 D4 2.58316 0.00070 0.00000 0.09453 0.09407 2.67724 D5 -0.90157 0.00123 0.00000 0.07324 0.07319 -0.82839 D6 0.92631 -0.00033 0.00000 0.05298 0.05381 0.98012 D7 -1.69546 0.00048 0.00000 0.09706 0.09702 -1.59843 D8 1.10299 0.00101 0.00000 0.07577 0.07614 1.17913 D9 2.93087 -0.00055 0.00000 0.05550 0.05676 2.98763 D10 0.20248 -0.00032 0.00000 -0.13007 -0.12987 0.07261 D11 2.38165 -0.00093 0.00000 -0.13472 -0.13537 2.24628 D12 -1.86724 -0.00059 0.00000 -0.13485 -0.13504 -2.00227 D13 -1.97148 0.00098 0.00000 -0.12075 -0.11998 -2.09146 D14 0.20769 0.00037 0.00000 -0.12540 -0.12547 0.08221 D15 2.24198 0.00071 0.00000 -0.12554 -0.12514 2.11684 D16 2.30420 0.00023 0.00000 -0.13053 -0.13010 2.17409 D17 -1.79982 -0.00038 0.00000 -0.13517 -0.13560 -1.93542 D18 0.23448 -0.00003 0.00000 -0.13531 -0.13527 0.09921 D19 -0.56897 0.00085 0.00000 -0.01441 -0.01379 -0.58276 D20 2.73584 0.00092 0.00000 -0.01374 -0.01303 2.72281 D21 2.93267 0.00026 0.00000 0.00791 0.00807 2.94074 D22 -0.04571 0.00033 0.00000 0.00858 0.00884 -0.03687 D23 1.18810 -0.00021 0.00000 0.00851 0.00722 1.19532 D24 -1.79028 -0.00015 0.00000 0.00918 0.00798 -1.78229 D25 -1.05645 0.00344 0.00000 0.11653 0.11624 -0.94020 D26 0.89309 0.00004 0.00000 0.10991 0.10967 1.00275 D27 3.11708 0.00126 0.00000 0.11246 0.11219 -3.05391 D28 3.12006 0.00221 0.00000 0.11346 0.11351 -3.04962 D29 -1.21360 -0.00119 0.00000 0.10684 0.10694 -1.10666 D30 1.01040 0.00004 0.00000 0.10940 0.10946 1.11986 D31 1.00736 0.00242 0.00000 0.11059 0.11068 1.11804 D32 2.95689 -0.00098 0.00000 0.10397 0.10411 3.06100 D33 -1.10230 0.00025 0.00000 0.10652 0.10663 -0.99567 D34 0.00266 0.00101 0.00000 -0.00674 -0.00689 -0.00423 D35 -2.95445 0.00019 0.00000 -0.01651 -0.01644 -2.97089 D36 2.98147 0.00087 0.00000 -0.00738 -0.00762 2.97385 D37 0.02436 0.00006 0.00000 -0.01715 -0.01717 0.00720 D38 0.65993 -0.00146 0.00000 -0.03443 -0.03540 0.62454 D39 -2.94394 -0.00036 0.00000 -0.00535 -0.00541 -2.94935 D40 -1.18822 0.00039 0.00000 -0.00652 -0.00488 -1.19310 D41 -2.66663 -0.00076 0.00000 -0.02483 -0.02601 -2.69264 D42 0.01269 0.00034 0.00000 0.00425 0.00398 0.01667 D43 1.76840 0.00109 0.00000 0.00308 0.00451 1.77291 D44 -0.74746 0.00198 0.00000 0.11277 0.11236 -0.63510 D45 -2.91800 0.00192 0.00000 0.11116 0.11196 -2.80604 D46 1.34358 0.00126 0.00000 0.11525 0.11564 1.45923 D47 2.83866 0.00076 0.00000 0.08353 0.08238 2.92104 D48 0.66812 0.00070 0.00000 0.08192 0.08198 0.75010 D49 -1.35348 0.00004 0.00000 0.08601 0.08566 -1.26782 D50 1.05283 0.00052 0.00000 0.07259 0.07029 1.12311 D51 -1.11771 0.00046 0.00000 0.07098 0.06989 -1.04782 D52 -3.13932 -0.00020 0.00000 0.07507 0.07357 -3.06574 D53 0.84532 0.00039 0.00000 0.11663 0.11646 0.96179 D54 2.81071 0.00091 0.00000 0.10471 0.10422 2.91494 D55 -1.36314 0.00021 0.00000 0.09925 0.09920 -1.26394 D56 -1.23379 -0.00087 0.00000 0.09525 0.09537 -1.13842 D57 0.73159 -0.00036 0.00000 0.08333 0.08314 0.81473 D58 2.84093 -0.00105 0.00000 0.07787 0.07811 2.91904 D59 2.97316 0.00018 0.00000 0.10693 0.10683 3.07999 D60 -1.34464 0.00069 0.00000 0.09500 0.09460 -1.25004 D61 0.76469 0.00000 0.00000 0.08954 0.08957 0.85427 D62 1.87405 -0.00061 0.00000 0.04748 0.04459 1.91864 D63 -0.05089 0.00049 0.00000 0.02820 0.02863 -0.02226 D64 -2.75024 -0.00035 0.00000 0.03907 0.03892 -2.71132 D65 -1.26066 -0.00061 0.00000 0.03699 0.03461 -1.22605 D66 3.09758 0.00049 0.00000 0.01771 0.01865 3.11623 D67 0.39823 -0.00035 0.00000 0.02859 0.02894 0.42717 D68 0.01917 -0.00020 0.00000 0.00152 0.00048 0.01965 D69 -3.12781 -0.00021 0.00000 0.00970 0.00831 -3.11951 D70 0.21273 -0.00066 0.00000 -0.13016 -0.13076 0.08197 D71 -1.74876 0.00098 0.00000 -0.06705 -0.06776 -1.81652 D72 1.98160 0.00019 0.00000 -0.11230 -0.11351 1.86809 D73 2.02079 -0.00216 0.00000 -0.10700 -0.10679 1.91401 D74 0.05930 -0.00052 0.00000 -0.04389 -0.04378 0.01552 D75 -2.49353 -0.00132 0.00000 -0.08914 -0.08954 -2.58306 D76 -1.58973 -0.00105 0.00000 -0.11931 -0.11872 -1.70846 D77 2.73196 0.00060 0.00000 -0.05620 -0.05572 2.67624 D78 0.17913 -0.00020 0.00000 -0.10145 -0.10147 0.07766 D79 -2.02898 -0.00028 0.00000 0.05827 0.06127 -1.96771 D80 1.12280 -0.00060 0.00000 0.05703 0.05940 1.18220 D81 -0.04875 0.00024 0.00000 0.04504 0.04482 -0.00393 D82 3.10303 -0.00008 0.00000 0.04379 0.04295 -3.13721 D83 2.54044 0.00108 0.00000 0.09160 0.09186 2.63230 D84 -0.59097 0.00077 0.00000 0.09035 0.08998 -0.50098 D85 0.01764 -0.00005 0.00000 -0.02860 -0.02762 -0.00999 D86 -3.13203 0.00022 0.00000 -0.02759 -0.02612 3.12503 Item Value Threshold Converged? Maximum Force 0.007370 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.447636 0.001800 NO RMS Displacement 0.091819 0.001200 NO Predicted change in Energy=-2.706878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.351518 -0.914128 -1.106813 2 6 0 1.752608 0.511829 -0.955108 3 6 0 2.375167 0.942518 0.215630 4 6 0 2.011075 0.334670 1.417824 5 6 0 1.040249 -0.666826 1.381017 6 6 0 1.004738 -1.590105 0.213221 7 1 0 0.485333 -1.004171 -1.817696 8 1 0 1.863479 1.080917 -1.892672 9 1 0 3.014548 1.837058 0.215137 10 1 0 2.354816 0.748782 2.376548 11 1 0 0.593474 -1.045148 2.314623 12 1 0 0.001607 -2.094018 0.139907 13 1 0 1.759147 -2.402155 0.415160 14 1 0 2.205723 -1.461029 -1.595553 15 6 0 -1.006243 0.863476 -1.428013 16 6 0 -0.163087 1.361809 -0.312547 17 6 0 -0.556492 0.675046 0.854661 18 6 0 -1.636013 -0.269455 0.449536 19 8 0 -1.873541 -0.132464 -0.934519 20 1 0 0.275193 2.362045 -0.346574 21 1 0 -0.537812 1.079575 1.870538 22 8 0 -2.326221 -1.088058 1.035344 23 8 0 -1.105289 1.120444 -2.617193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489040 0.000000 3 C 2.498769 1.394167 0.000000 4 C 2.892801 2.393532 1.395461 0.000000 5 C 2.519393 2.711856 2.393767 1.395296 0.000000 6 C 1.523053 2.518418 2.879629 2.483655 1.489111 7 H 1.124162 2.155992 3.390500 3.819551 3.263970 8 H 2.204514 1.102351 2.173917 3.396770 3.801230 9 H 3.475952 2.172141 1.099550 2.170388 3.395080 10 H 3.988192 3.393926 2.169680 1.099454 2.173272 11 H 3.506853 3.802487 3.395736 2.172036 1.101978 12 H 2.183738 3.324982 3.854877 3.401405 2.157778 13 H 2.167208 3.220091 3.406778 2.925579 2.112122 14 H 1.125892 2.123123 3.014321 3.513240 3.293790 15 C 2.970198 2.821091 3.760551 4.181223 3.797447 16 C 2.846889 2.192086 2.626312 2.962461 2.903711 17 C 3.164389 2.938341 3.012396 2.650548 2.151105 18 C 3.429747 3.750491 4.196803 3.821491 2.861458 19 O 3.322903 3.683001 4.530999 4.565301 3.759976 20 H 3.531252 2.444661 2.596347 3.199474 3.569866 21 H 4.050807 3.681390 3.353051 2.693818 2.404127 22 O 4.259678 4.812317 5.186350 4.580675 3.410286 23 O 3.529395 3.361624 4.491116 5.158539 4.876818 6 7 8 9 10 6 C 0.000000 7 H 2.176632 0.000000 8 H 3.508073 2.500500 0.000000 9 H 3.973008 4.312994 2.517850 0.000000 10 H 3.460214 4.915230 4.310216 2.508244 0.000000 11 H 2.209526 4.133937 4.882048 4.310053 2.514825 12 H 1.124978 2.292153 4.204540 4.953467 4.315282 13 H 1.126648 2.926194 4.179565 4.425717 3.759025 14 H 2.175014 1.793825 2.582034 3.848399 4.547865 15 C 3.571800 2.421725 2.915217 4.451355 5.077849 16 C 3.217770 2.878156 2.585085 3.256022 3.734550 17 C 2.824854 3.323652 3.683589 3.809408 3.285922 18 C 2.962014 3.190651 4.422203 5.110778 4.547185 19 O 3.424400 2.665363 4.044214 5.393898 5.442312 20 H 4.057721 3.679642 2.560148 2.845206 3.787194 21 H 3.500479 4.357969 4.464073 3.991665 2.955125 22 O 3.467453 4.006459 5.552596 6.144336 5.204317 23 O 4.450903 2.771870 3.056154 5.050613 6.086699 11 12 13 14 15 11 H 0.000000 12 H 2.485925 0.000000 13 H 2.609256 1.805453 0.000000 14 H 4.249915 2.875869 2.264534 0.000000 15 C 4.495471 3.495841 4.659293 3.968389 0.000000 16 C 3.642506 3.489208 4.288586 3.902022 1.484423 17 C 2.532386 2.913771 3.876147 4.265700 2.334178 18 C 3.008465 2.471173 4.009576 4.512335 2.281520 19 O 4.180440 2.918607 4.491053 4.340788 1.409836 20 H 4.335001 4.490881 5.047768 4.461254 2.248844 21 H 2.447748 3.654825 4.417759 5.098572 3.338647 22 O 3.187949 2.689340 4.336094 5.253498 3.408659 23 O 5.647866 4.377166 5.459750 4.320944 1.220652 16 17 18 19 20 16 C 0.000000 17 C 1.410242 0.000000 18 C 2.326220 1.490495 0.000000 19 O 2.354857 2.363865 1.410955 0.000000 20 H 1.092575 2.231733 3.348326 3.344445 0.000000 21 H 2.232920 1.093617 2.246147 3.334900 2.687246 22 O 3.535224 2.504621 1.220521 2.235720 4.536548 23 O 2.501478 3.543068 3.408564 2.234139 2.933089 21 22 23 21 H 0.000000 22 O 2.931654 0.000000 23 O 4.523652 4.439503 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931686 0.666120 1.482454 2 6 0 -1.323066 1.370287 0.230172 3 6 0 -2.276603 0.809865 -0.618589 4 6 0 -2.332940 -0.580779 -0.719825 5 6 0 -1.427885 -1.332183 0.030587 6 6 0 -1.043953 -0.849728 1.386053 7 1 0 0.114000 0.950394 1.781568 8 1 0 -1.112778 2.452048 0.202787 9 1 0 -2.858639 1.442201 -1.304443 10 1 0 -2.954946 -1.057232 -1.491122 11 1 0 -1.313886 -2.412938 -0.151970 12 1 0 -0.083685 -1.332349 1.718526 13 1 0 -1.844106 -1.201082 2.097138 14 1 0 -1.598085 1.040025 2.309340 15 6 0 1.449965 1.131674 -0.230169 16 6 0 0.307019 0.714134 -1.080373 17 6 0 0.287601 -0.695831 -1.100526 18 6 0 1.415107 -1.149567 -0.237723 19 8 0 2.087172 -0.019944 0.275184 20 1 0 -0.071104 1.368271 -1.869580 21 1 0 -0.045174 -1.318027 -1.936069 22 8 0 1.859647 -2.236687 0.094279 23 8 0 1.931561 2.202222 0.104470 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204977 0.8753071 0.6717447 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1203812880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999114 0.032533 -0.004847 -0.026250 Ang= 4.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500641069371E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001293123 -0.000441016 0.000374609 2 6 -0.001193399 0.000585764 0.000482369 3 6 0.000731748 -0.000603064 -0.001470938 4 6 -0.000766713 0.001466462 0.001765217 5 6 -0.000363629 -0.000417321 -0.000039262 6 6 0.000017194 -0.001340257 -0.000950605 7 1 -0.000324546 0.000754774 -0.000253992 8 1 -0.000066953 0.000215291 0.000317466 9 1 -0.000020362 0.000078355 0.000004590 10 1 0.000125302 -0.000003083 0.000065904 11 1 0.000223687 -0.000604090 0.000009765 12 1 0.000734498 0.000949919 -0.000014209 13 1 -0.000601508 -0.000570554 -0.000079628 14 1 0.000550055 0.000200813 0.000840557 15 6 -0.000474029 -0.001024137 -0.000038965 16 6 0.002333040 0.001722807 -0.000077510 17 6 -0.000223057 0.000345109 -0.000715297 18 6 0.000176904 -0.000421040 -0.000671162 19 8 -0.000231667 -0.000797357 0.001475538 20 1 -0.000346712 -0.000023306 -0.000453536 21 1 0.000493161 -0.000301005 -0.000117397 22 8 0.000354378 0.000309181 -0.000559627 23 8 0.000165731 -0.000082247 0.000106114 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333040 RMS 0.000718317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001546387 RMS 0.000403888 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06483 0.00125 0.00453 0.00676 0.00830 Eigenvalues --- 0.01074 0.01307 0.01391 0.01840 0.02029 Eigenvalues --- 0.02135 0.02375 0.02731 0.02814 0.02906 Eigenvalues --- 0.03256 0.03473 0.03639 0.03896 0.03977 Eigenvalues --- 0.04168 0.04278 0.04713 0.04833 0.05199 Eigenvalues --- 0.05305 0.06062 0.06166 0.06982 0.08321 Eigenvalues --- 0.08562 0.10220 0.10631 0.11195 0.11973 Eigenvalues --- 0.13194 0.14597 0.14999 0.15959 0.21580 Eigenvalues --- 0.22999 0.25259 0.29150 0.31553 0.32883 Eigenvalues --- 0.36817 0.39344 0.39532 0.40207 0.40230 Eigenvalues --- 0.40498 0.40594 0.40618 0.41017 0.41541 Eigenvalues --- 0.44683 0.45721 0.49903 0.51975 0.61586 Eigenvalues --- 0.68062 0.94782 0.96556 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 D67 1 0.66503 0.47031 0.17070 -0.15431 -0.12422 R5 D20 R20 D19 R8 1 -0.12321 0.12006 -0.11936 0.11504 0.11019 RFO step: Lambda0=5.192859846D-06 Lambda=-7.02267616D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05811377 RMS(Int)= 0.00134536 Iteration 2 RMS(Cart)= 0.00167578 RMS(Int)= 0.00032680 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00032679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81388 -0.00007 0.00000 0.00259 0.00264 2.81652 R2 2.87815 -0.00064 0.00000 -0.00140 -0.00117 2.87698 R3 2.12436 0.00035 0.00000 0.00010 0.00010 2.12445 R4 2.12763 -0.00005 0.00000 0.00026 0.00026 2.12789 R5 2.63459 -0.00026 0.00000 0.00340 0.00344 2.63803 R6 2.08314 -0.00017 0.00000 -0.00050 -0.00050 2.08264 R7 4.14244 -0.00155 0.00000 -0.01152 -0.01164 4.13080 R8 2.63704 0.00125 0.00000 0.00326 0.00334 2.64038 R9 2.07785 0.00005 0.00000 0.00001 0.00001 2.07786 R10 2.63673 0.00102 0.00000 -0.00132 -0.00128 2.63545 R11 2.07767 0.00010 0.00000 0.00005 0.00005 2.07772 R12 2.81401 0.00062 0.00000 -0.01042 -0.01028 2.80373 R13 2.08244 0.00012 0.00000 0.00105 0.00105 2.08349 R14 4.06500 -0.00058 0.00000 0.00078 0.00072 4.06572 R15 2.12590 -0.00108 0.00000 -0.00105 -0.00105 2.12485 R16 2.12906 -0.00001 0.00000 -0.00020 -0.00020 2.12885 R17 2.80515 0.00071 0.00000 0.00415 0.00416 2.80932 R18 2.66420 0.00041 0.00000 0.00217 0.00209 2.66629 R19 2.30670 -0.00013 0.00000 -0.00025 -0.00025 2.30644 R20 2.66497 -0.00004 0.00000 -0.00043 -0.00065 2.66432 R21 2.06467 -0.00015 0.00000 -0.00061 -0.00061 2.06406 R22 2.81663 -0.00009 0.00000 -0.00359 -0.00355 2.81308 R23 2.06664 -0.00021 0.00000 -0.00213 -0.00213 2.06450 R24 2.66632 -0.00145 0.00000 -0.00327 -0.00334 2.66298 R25 2.30645 -0.00068 0.00000 0.00033 0.00033 2.30678 A1 1.98019 0.00093 0.00000 -0.00676 -0.00769 1.97251 A2 1.92696 -0.00091 0.00000 0.00377 0.00401 1.93096 A3 1.88077 -0.00023 0.00000 -0.00911 -0.00877 1.87200 A4 1.91462 0.00027 0.00000 -0.00031 0.00003 1.91464 A5 1.91068 -0.00064 0.00000 0.00649 0.00664 1.91732 A6 1.84541 0.00054 0.00000 0.00683 0.00669 1.85210 A7 2.09633 0.00007 0.00000 -0.00984 -0.01012 2.08621 A8 2.02063 0.00000 0.00000 0.00748 0.00769 2.02832 A9 1.73735 -0.00057 0.00000 0.00013 -0.00025 1.73711 A10 2.10577 -0.00003 0.00000 -0.00395 -0.00398 2.10178 A11 1.59511 0.00053 0.00000 0.02287 0.02284 1.61794 A12 1.70826 -0.00010 0.00000 -0.00701 -0.00662 1.70163 A13 2.06277 -0.00006 0.00000 0.00275 0.00255 2.06532 A14 2.10669 -0.00002 0.00000 -0.00142 -0.00132 2.10537 A15 2.10189 0.00006 0.00000 -0.00213 -0.00209 2.09980 A16 2.06175 -0.00051 0.00000 -0.00324 -0.00344 2.05831 A17 2.10086 0.00021 0.00000 0.00169 0.00174 2.10260 A18 2.10701 0.00034 0.00000 0.00203 0.00213 2.10914 A19 2.07409 0.00056 0.00000 0.00896 0.00864 2.08273 A20 2.10152 -0.00011 0.00000 0.00248 0.00250 2.10403 A21 1.64605 -0.00017 0.00000 -0.01399 -0.01400 1.63205 A22 2.02848 -0.00032 0.00000 -0.00567 -0.00545 2.02303 A23 1.74892 -0.00060 0.00000 -0.00769 -0.00802 1.74089 A24 1.69161 0.00046 0.00000 0.00827 0.00860 1.70021 A25 1.98130 -0.00067 0.00000 0.01250 0.01160 1.99290 A26 1.92341 0.00014 0.00000 -0.01268 -0.01241 1.91100 A27 1.89947 0.00027 0.00000 0.00635 0.00646 1.90592 A28 1.92847 0.00006 0.00000 -0.00531 -0.00494 1.92353 A29 1.86540 0.00044 0.00000 0.00679 0.00684 1.87224 A30 1.86075 -0.00019 0.00000 -0.00804 -0.00814 1.85261 A31 1.90026 0.00013 0.00000 0.00224 0.00223 1.90250 A32 2.35674 -0.00015 0.00000 -0.00166 -0.00166 2.35508 A33 2.02618 0.00002 0.00000 -0.00057 -0.00057 2.02561 A34 1.71726 -0.00018 0.00000 0.01214 0.01273 1.72999 A35 1.87295 -0.00023 0.00000 -0.00277 -0.00407 1.86888 A36 1.56608 0.00026 0.00000 0.00132 0.00184 1.56792 A37 1.87550 -0.00069 0.00000 -0.00702 -0.00701 1.86850 A38 2.10806 0.00040 0.00000 -0.00416 -0.00439 2.10367 A39 2.19384 0.00036 0.00000 0.00628 0.00655 2.20039 A40 1.87469 0.00048 0.00000 0.00972 0.00833 1.88302 A41 1.78118 -0.00088 0.00000 -0.05540 -0.05484 1.72634 A42 1.56157 -0.00005 0.00000 0.00286 0.00343 1.56499 A43 1.86050 0.00025 0.00000 0.00671 0.00662 1.86712 A44 2.19436 -0.00008 0.00000 0.00812 0.00815 2.20251 A45 2.09354 0.00003 0.00000 0.00607 0.00536 2.09890 A46 1.90395 0.00042 0.00000 -0.00140 -0.00137 1.90258 A47 2.35199 0.00008 0.00000 0.00064 0.00062 2.35261 A48 2.02721 -0.00049 0.00000 0.00080 0.00078 2.02799 A49 1.88429 -0.00011 0.00000 -0.00032 -0.00041 1.88388 D1 0.51990 -0.00018 0.00000 0.05872 0.05849 0.57839 D2 -2.98573 -0.00006 0.00000 0.03983 0.03975 -2.94598 D3 -1.17722 -0.00047 0.00000 0.03402 0.03423 -1.14299 D4 2.67724 0.00016 0.00000 0.05624 0.05594 2.73318 D5 -0.82839 0.00029 0.00000 0.03735 0.03720 -0.79118 D6 0.98012 -0.00013 0.00000 0.03154 0.03168 1.01180 D7 -1.59843 0.00020 0.00000 0.06126 0.06108 -1.53736 D8 1.17913 0.00032 0.00000 0.04236 0.04234 1.22146 D9 2.98763 -0.00010 0.00000 0.03656 0.03681 3.02445 D10 0.07261 0.00004 0.00000 -0.07537 -0.07543 -0.00282 D11 2.24628 -0.00027 0.00000 -0.08297 -0.08308 2.16320 D12 -2.00227 -0.00027 0.00000 -0.09615 -0.09614 -2.09842 D13 -2.09146 0.00035 0.00000 -0.07517 -0.07513 -2.16659 D14 0.08221 0.00003 0.00000 -0.08277 -0.08278 -0.00057 D15 2.11684 0.00003 0.00000 -0.09595 -0.09585 2.02099 D16 2.17409 -0.00009 0.00000 -0.08689 -0.08701 2.08708 D17 -1.93542 -0.00040 0.00000 -0.09449 -0.09467 -2.03009 D18 0.09921 -0.00041 0.00000 -0.10766 -0.10773 -0.00852 D19 -0.58276 0.00017 0.00000 -0.01713 -0.01721 -0.59997 D20 2.72281 0.00031 0.00000 -0.01142 -0.01117 2.71164 D21 2.94074 0.00004 0.00000 0.00040 -0.00003 2.94072 D22 -0.03687 0.00017 0.00000 0.00611 0.00601 -0.03086 D23 1.19532 -0.00017 0.00000 -0.00475 -0.00555 1.18978 D24 -1.78229 -0.00003 0.00000 0.00096 0.00049 -1.78180 D25 -0.94020 0.00084 0.00000 0.07361 0.07329 -0.86691 D26 1.00275 -0.00004 0.00000 0.06998 0.06951 1.07227 D27 -3.05391 0.00040 0.00000 0.07659 0.07630 -2.97761 D28 -3.04962 0.00073 0.00000 0.07883 0.07874 -2.97088 D29 -1.10666 -0.00015 0.00000 0.07521 0.07496 -1.03169 D30 1.11986 0.00029 0.00000 0.08182 0.08175 1.20161 D31 1.11804 0.00068 0.00000 0.07960 0.07951 1.19755 D32 3.06100 -0.00020 0.00000 0.07597 0.07573 3.13674 D33 -0.99567 0.00024 0.00000 0.08258 0.08252 -0.91315 D34 -0.00423 0.00046 0.00000 -0.00437 -0.00436 -0.00859 D35 -2.97089 0.00016 0.00000 -0.00760 -0.00731 -2.97820 D36 2.97385 0.00031 0.00000 -0.00999 -0.01030 2.96355 D37 0.00720 0.00002 0.00000 -0.01323 -0.01325 -0.00605 D38 0.62454 -0.00048 0.00000 -0.01620 -0.01609 0.60844 D39 -2.94935 -0.00023 0.00000 -0.00262 -0.00229 -2.95163 D40 -1.19310 0.00018 0.00000 -0.00099 -0.00030 -1.19340 D41 -2.69264 -0.00020 0.00000 -0.01300 -0.01318 -2.70582 D42 0.01667 0.00005 0.00000 0.00059 0.00063 0.01729 D43 1.77291 0.00047 0.00000 0.00221 0.00261 1.77552 D44 -0.63510 0.00023 0.00000 0.05650 0.05662 -0.57849 D45 -2.80604 0.00050 0.00000 0.06806 0.06826 -2.73778 D46 1.45923 0.00045 0.00000 0.07653 0.07665 1.53588 D47 2.92104 -0.00006 0.00000 0.04167 0.04169 2.96273 D48 0.75010 0.00022 0.00000 0.05323 0.05334 0.80344 D49 -1.26782 0.00017 0.00000 0.06170 0.06172 -1.20609 D50 1.12311 -0.00016 0.00000 0.03803 0.03775 1.16086 D51 -1.04782 0.00011 0.00000 0.04959 0.04940 -0.99843 D52 -3.06574 0.00007 0.00000 0.05806 0.05779 -3.00796 D53 0.96179 0.00023 0.00000 0.07253 0.07271 1.03449 D54 2.91494 0.00031 0.00000 0.05994 0.05991 2.97485 D55 -1.26394 0.00023 0.00000 0.06049 0.06059 -1.20334 D56 -1.13842 -0.00019 0.00000 0.06828 0.06868 -1.06975 D57 0.81473 -0.00011 0.00000 0.05569 0.05588 0.87061 D58 2.91904 -0.00020 0.00000 0.05624 0.05656 2.97560 D59 3.07999 0.00016 0.00000 0.07378 0.07396 -3.12923 D60 -1.25004 0.00024 0.00000 0.06118 0.06117 -1.18887 D61 0.85427 0.00016 0.00000 0.06173 0.06185 0.91612 D62 1.91864 -0.00048 0.00000 0.01096 0.00989 1.92853 D63 -0.02226 0.00003 0.00000 0.01113 0.01131 -0.01096 D64 -2.71132 -0.00020 0.00000 0.01910 0.01890 -2.69243 D65 -1.22605 -0.00024 0.00000 0.01376 0.01292 -1.21313 D66 3.11623 0.00027 0.00000 0.01394 0.01434 3.13057 D67 0.42717 0.00004 0.00000 0.02191 0.02193 0.44910 D68 0.01965 -0.00003 0.00000 -0.00078 -0.00113 0.01851 D69 -3.11951 -0.00022 0.00000 -0.00299 -0.00352 -3.12303 D70 0.08197 -0.00011 0.00000 -0.08142 -0.08156 0.00041 D71 -1.81652 0.00057 0.00000 -0.02584 -0.02596 -1.84248 D72 1.86809 0.00017 0.00000 -0.06593 -0.06621 1.80188 D73 1.91401 -0.00068 0.00000 -0.07175 -0.07176 1.84225 D74 0.01552 0.00000 0.00000 -0.01617 -0.01616 -0.00065 D75 -2.58306 -0.00040 0.00000 -0.05626 -0.05641 -2.63947 D76 -1.70846 -0.00045 0.00000 -0.08395 -0.08383 -1.79229 D77 2.67624 0.00023 0.00000 -0.02836 -0.02824 2.64800 D78 0.07766 -0.00017 0.00000 -0.06846 -0.06848 0.00918 D79 -1.96771 -0.00028 0.00000 0.02585 0.02676 -1.94094 D80 1.18220 -0.00033 0.00000 0.01930 0.02004 1.20224 D81 -0.00393 -0.00002 0.00000 0.01616 0.01599 0.01206 D82 -3.13721 -0.00007 0.00000 0.00961 0.00927 -3.12794 D83 2.63230 0.00030 0.00000 0.05421 0.05437 2.68667 D84 -0.50098 0.00025 0.00000 0.04767 0.04765 -0.45333 D85 -0.00999 0.00003 0.00000 -0.00928 -0.00893 -0.01891 D86 3.12503 0.00007 0.00000 -0.00411 -0.00361 3.12142 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.268849 0.001800 NO RMS Displacement 0.058108 0.001200 NO Predicted change in Energy=-4.402679D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381845 -0.888450 -1.127187 2 6 0 1.764662 0.540380 -0.944717 3 6 0 2.379002 0.941868 0.242789 4 6 0 2.001526 0.310949 1.430940 5 6 0 1.021969 -0.679348 1.362112 6 6 0 0.964723 -1.563542 0.172069 7 1 0 0.557499 -0.984028 -1.885589 8 1 0 1.890428 1.132142 -1.865910 9 1 0 3.018689 1.835838 0.268158 10 1 0 2.344489 0.698153 2.401152 11 1 0 0.563388 -1.078910 2.281698 12 1 0 -0.067873 -1.993413 0.056840 13 1 0 1.647355 -2.437255 0.371398 14 1 0 2.272801 -1.419672 -1.565300 15 6 0 -1.015508 0.787207 -1.422603 16 6 0 -0.170292 1.359255 -0.341663 17 6 0 -0.538002 0.713372 0.856432 18 6 0 -1.612635 -0.258281 0.514335 19 8 0 -1.863252 -0.196581 -0.871016 20 1 0 0.233739 2.370228 -0.429484 21 1 0 -0.477794 1.136127 1.862008 22 8 0 -2.286966 -1.053601 1.149031 23 8 0 -1.125814 0.978175 -2.623031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490436 0.000000 3 C 2.494237 1.395986 0.000000 4 C 2.892504 2.398435 1.397230 0.000000 5 C 2.523855 2.713077 2.392230 1.394618 0.000000 6 C 1.522434 2.512687 2.877892 2.484640 1.483670 7 H 1.124213 2.160162 3.399550 3.842076 3.294863 8 H 2.210693 1.102087 2.172906 3.399401 3.802084 9 H 3.471021 2.172984 1.099556 2.170707 3.392607 10 H 3.986623 3.399402 2.172353 1.099482 2.173976 11 H 3.510932 3.804591 3.396638 2.173417 1.102536 12 H 2.173602 3.283506 3.825918 3.388311 2.149013 13 H 2.171416 3.257641 3.459814 2.966596 2.112548 14 H 1.126030 2.117813 2.976127 3.470749 3.268394 15 C 2.939796 2.831720 3.784197 4.179955 3.749231 16 C 2.842245 2.185927 2.648527 2.992969 2.912084 17 C 3.191613 2.928536 2.989596 2.634617 2.151485 18 C 3.472552 3.764681 4.176992 3.771784 2.799493 19 O 3.327906 3.702742 4.531374 4.526930 3.680274 20 H 3.524758 2.440806 2.663517 3.290422 3.623677 21 H 4.061090 3.641597 3.289512 2.648351 2.407308 22 O 4.320719 4.831174 5.155039 4.509172 3.336842 23 O 3.465573 3.370942 4.527469 5.163344 4.820966 6 7 8 9 10 6 C 0.000000 7 H 2.176148 0.000000 8 H 3.503855 2.501052 0.000000 9 H 3.972882 4.318301 2.514440 0.000000 10 H 3.462344 4.939556 4.313043 2.509688 0.000000 11 H 2.201470 4.168370 4.883896 4.310290 2.518838 12 H 1.124420 2.276616 4.159448 4.922873 4.308111 13 H 1.126541 2.897179 4.219624 4.488935 3.799563 14 H 2.179499 1.798509 2.597756 3.810021 4.497006 15 C 3.462703 2.413707 2.959723 4.498115 5.091032 16 C 3.177250 2.899028 2.573222 3.281556 3.779446 17 C 2.812627 3.405872 3.672027 3.775717 3.270343 18 C 2.909231 3.315995 4.457611 5.088723 4.487056 19 O 3.309690 2.740340 4.104318 5.409416 5.404878 20 H 4.046078 3.670980 2.518093 2.920312 3.906866 21 H 3.496421 4.428472 4.416544 3.905809 2.906506 22 O 3.433361 4.159896 5.596245 6.105306 5.107526 23 O 4.317783 2.688421 3.113623 5.125569 6.112595 11 12 13 14 15 11 H 0.000000 12 H 2.486925 0.000000 13 H 2.582505 1.799431 0.000000 14 H 4.223459 2.905043 2.275402 0.000000 15 C 4.438147 3.289166 4.550432 3.962784 0.000000 16 C 3.655811 3.377822 4.269167 3.897233 1.486627 17 C 2.541007 2.861303 3.864906 4.279635 2.329692 18 C 2.920972 2.367758 3.923761 4.557447 2.280644 19 O 4.075130 2.704239 4.346099 4.368629 1.410942 20 H 4.399514 4.401005 5.074605 4.450977 2.247856 21 H 2.483261 3.636027 4.416699 5.083731 3.346573 22 O 3.067261 2.645846 4.242416 5.319123 3.408590 23 O 5.580444 4.138996 5.321864 4.291743 1.220517 16 17 18 19 20 16 C 0.000000 17 C 1.409896 0.000000 18 C 2.330131 1.488616 0.000000 19 O 2.359439 2.359741 1.409188 0.000000 20 H 1.092254 2.234800 3.347977 3.343774 0.000000 21 H 2.236182 1.092488 2.246878 3.341410 2.698188 22 O 3.538977 2.503335 1.220695 2.234862 4.535225 23 O 2.502575 3.538687 3.407181 2.234597 2.932207 21 22 23 21 H 0.000000 22 O 2.928541 0.000000 23 O 4.534363 4.439013 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954034 0.763506 1.443080 2 6 0 -1.374479 1.359161 0.143149 3 6 0 -2.314873 0.694668 -0.646082 4 6 0 -2.308206 -0.702538 -0.650604 5 6 0 -1.352169 -1.353785 0.128389 6 6 0 -0.942599 -0.758770 1.424339 7 1 0 0.058859 1.146420 1.745206 8 1 0 -1.220376 2.444807 0.032601 9 1 0 -2.933480 1.248974 -1.366565 10 1 0 -2.924804 -1.260697 -1.369718 11 1 0 -1.188177 -2.438974 0.023241 12 1 0 0.077636 -1.129943 1.717040 13 1 0 -1.653219 -1.144313 2.208857 14 1 0 -1.673778 1.130922 2.227246 15 6 0 1.421710 1.140502 -0.246924 16 6 0 0.292592 0.705363 -1.110525 17 6 0 0.286982 -0.704510 -1.104704 18 6 0 1.415177 -1.140109 -0.236714 19 8 0 2.067090 -0.000432 0.275103 20 1 0 -0.067392 1.346606 -1.918137 21 1 0 -0.070252 -1.351565 -1.909212 22 8 0 1.870173 -2.220087 0.104931 23 8 0 1.884535 2.218873 0.088595 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210026 0.8862672 0.6779202 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0043428612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.018842 -0.003972 -0.010976 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502196822858E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014798 0.001918072 0.000863490 2 6 -0.000191783 0.000518573 0.002081478 3 6 -0.000993509 -0.000126029 -0.001006838 4 6 0.000538005 0.001877364 -0.000842002 5 6 0.000745556 0.001887765 0.002736089 6 6 -0.000357502 -0.005613351 -0.004366573 7 1 0.000269016 0.000617247 -0.000217681 8 1 -0.000136950 -0.000305171 0.000064426 9 1 0.000088110 -0.000067717 -0.000012649 10 1 0.000049044 0.000009037 -0.000127561 11 1 0.000156285 -0.000080891 0.000189025 12 1 0.000094832 -0.000971745 0.000115069 13 1 0.000234379 -0.000013322 -0.000317778 14 1 -0.000110765 -0.000432193 0.000875330 15 6 -0.000439698 -0.000505332 0.000116985 16 6 0.001492010 -0.000189424 -0.000122783 17 6 -0.000130805 -0.000101755 0.000668721 18 6 -0.001056104 0.000553605 -0.000290708 19 8 -0.000186087 0.000232037 -0.000254469 20 1 0.000337918 -0.000220356 -0.000013345 21 1 -0.000241030 0.000828002 0.000018930 22 8 -0.000049947 0.000198047 -0.000183575 23 8 -0.000125774 -0.000012462 0.000026421 ------------------------------------------------------------------- Cartesian Forces: Max 0.005613351 RMS 0.001120224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005433235 RMS 0.000692444 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06595 0.00031 0.00457 0.00680 0.00841 Eigenvalues --- 0.01074 0.01293 0.01362 0.01846 0.02029 Eigenvalues --- 0.02268 0.02377 0.02785 0.02847 0.02974 Eigenvalues --- 0.03301 0.03530 0.03621 0.03897 0.03990 Eigenvalues --- 0.04177 0.04303 0.04682 0.04841 0.05222 Eigenvalues --- 0.05365 0.06096 0.06166 0.07008 0.08296 Eigenvalues --- 0.08626 0.10241 0.10639 0.11186 0.12021 Eigenvalues --- 0.13266 0.14890 0.15074 0.15974 0.21566 Eigenvalues --- 0.23013 0.25594 0.29136 0.31554 0.33099 Eigenvalues --- 0.36863 0.39411 0.39545 0.40208 0.40231 Eigenvalues --- 0.40500 0.40588 0.40614 0.41017 0.41552 Eigenvalues --- 0.44666 0.45737 0.50019 0.52147 0.61724 Eigenvalues --- 0.68226 0.94781 0.96558 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 D67 1 -0.66813 -0.46502 -0.17152 0.15442 0.12662 R5 D20 R20 D19 R8 1 0.12349 -0.12077 0.11806 -0.11652 -0.11020 RFO step: Lambda0=2.089903567D-06 Lambda=-1.13048814D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06533975 RMS(Int)= 0.00173527 Iteration 2 RMS(Cart)= 0.00230538 RMS(Int)= 0.00063322 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00063322 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81652 -0.00032 0.00000 -0.00986 -0.00996 2.80656 R2 2.87698 -0.00032 0.00000 -0.00116 -0.00208 2.87490 R3 2.12445 -0.00010 0.00000 0.00019 0.00019 2.12464 R4 2.12789 -0.00022 0.00000 0.00093 0.00093 2.12882 R5 2.63803 -0.00190 0.00000 -0.01588 -0.01554 2.62249 R6 2.08264 -0.00023 0.00000 0.00097 0.00097 2.08362 R7 4.13080 -0.00089 0.00000 -0.05985 -0.05953 4.07128 R8 2.64038 -0.00118 0.00000 0.00038 0.00089 2.64127 R9 2.07786 0.00000 0.00000 -0.00020 -0.00020 2.07766 R10 2.63545 0.00118 0.00000 -0.00476 -0.00462 2.63083 R11 2.07772 -0.00009 0.00000 0.00049 0.00049 2.07821 R12 2.80373 0.00543 0.00000 0.04410 0.04346 2.84719 R13 2.08349 0.00012 0.00000 0.00013 0.00013 2.08362 R14 4.06572 0.00164 0.00000 0.10122 0.10115 4.16686 R15 2.12485 0.00027 0.00000 0.00240 0.00240 2.12724 R16 2.12885 0.00010 0.00000 -0.00215 -0.00215 2.12670 R17 2.80932 0.00058 0.00000 0.00421 0.00420 2.81352 R18 2.66629 -0.00039 0.00000 -0.00577 -0.00539 2.66090 R19 2.30644 -0.00002 0.00000 -0.00028 -0.00028 2.30617 R20 2.66432 0.00030 0.00000 -0.00679 -0.00673 2.65759 R21 2.06406 -0.00008 0.00000 0.00207 0.00207 2.06613 R22 2.81308 0.00058 0.00000 -0.00056 -0.00078 2.81229 R23 2.06450 0.00032 0.00000 0.00095 0.00095 2.06545 R24 2.66298 -0.00011 0.00000 0.00317 0.00341 2.66639 R25 2.30678 -0.00020 0.00000 -0.00113 -0.00113 2.30565 A1 1.97251 0.00184 0.00000 0.02319 0.02232 1.99483 A2 1.93096 -0.00090 0.00000 -0.02370 -0.02353 1.90743 A3 1.87200 -0.00027 0.00000 0.00693 0.00724 1.87924 A4 1.91464 -0.00011 0.00000 0.01969 0.01918 1.93382 A5 1.91732 -0.00111 0.00000 -0.03640 -0.03511 1.88221 A6 1.85210 0.00045 0.00000 0.00846 0.00847 1.86057 A7 2.08621 0.00060 0.00000 0.00899 0.00915 2.09536 A8 2.02832 -0.00043 0.00000 -0.01681 -0.01726 2.01107 A9 1.73711 0.00091 0.00000 -0.00122 -0.00159 1.73552 A10 2.10178 -0.00025 0.00000 0.00460 0.00490 2.10668 A11 1.61794 -0.00051 0.00000 0.01306 0.01232 1.63027 A12 1.70163 -0.00017 0.00000 -0.00301 -0.00218 1.69945 A13 2.06532 0.00016 0.00000 -0.01415 -0.01480 2.05052 A14 2.10537 -0.00009 0.00000 0.01061 0.01094 2.11632 A15 2.09980 -0.00004 0.00000 0.00417 0.00453 2.10433 A16 2.05831 0.00016 0.00000 0.01072 0.00988 2.06819 A17 2.10260 -0.00016 0.00000 -0.00586 -0.00539 2.09721 A18 2.10914 0.00004 0.00000 -0.00472 -0.00434 2.10481 A19 2.08273 0.00017 0.00000 0.02757 0.02740 2.11013 A20 2.10403 0.00003 0.00000 -0.00590 -0.00585 2.09818 A21 1.63205 -0.00127 0.00000 -0.03389 -0.03437 1.59768 A22 2.02303 -0.00021 0.00000 -0.00753 -0.00802 2.01501 A23 1.74089 0.00119 0.00000 -0.00559 -0.00581 1.73508 A24 1.70021 0.00016 0.00000 0.00533 0.00621 1.70642 A25 1.99290 -0.00284 0.00000 -0.03515 -0.03622 1.95668 A26 1.91100 0.00109 0.00000 0.03136 0.03073 1.94173 A27 1.90592 0.00048 0.00000 -0.00008 0.00087 1.90679 A28 1.92353 0.00088 0.00000 -0.00359 -0.00301 1.92052 A29 1.87224 0.00116 0.00000 0.00642 0.00666 1.87890 A30 1.85261 -0.00064 0.00000 0.00298 0.00267 1.85528 A31 1.90250 0.00039 0.00000 0.00199 0.00182 1.90432 A32 2.35508 -0.00009 0.00000 -0.00172 -0.00164 2.35344 A33 2.02561 -0.00031 0.00000 -0.00027 -0.00019 2.02542 A34 1.72999 0.00075 0.00000 0.03638 0.03652 1.76651 A35 1.86888 0.00038 0.00000 0.03905 0.03735 1.90623 A36 1.56792 -0.00079 0.00000 -0.05246 -0.05155 1.51636 A37 1.86850 -0.00034 0.00000 -0.00038 -0.00086 1.86763 A38 2.10367 0.00002 0.00000 -0.01043 -0.00994 2.09373 A39 2.20039 0.00022 0.00000 0.00269 0.00255 2.20294 A40 1.88302 -0.00071 0.00000 -0.04497 -0.04648 1.83654 A41 1.72634 0.00093 0.00000 0.00928 0.00995 1.73629 A42 1.56499 0.00037 0.00000 0.02873 0.02870 1.59369 A43 1.86712 -0.00012 0.00000 0.00020 0.00072 1.86784 A44 2.20251 -0.00018 0.00000 -0.01268 -0.01294 2.18957 A45 2.09890 0.00004 0.00000 0.01611 0.01591 2.11480 A46 1.90258 0.00019 0.00000 0.00113 0.00063 1.90321 A47 2.35261 0.00005 0.00000 0.00218 0.00243 2.35505 A48 2.02799 -0.00024 0.00000 -0.00331 -0.00307 2.02493 A49 1.88388 -0.00013 0.00000 -0.00260 -0.00250 1.88138 D1 0.57839 0.00001 0.00000 0.05138 0.05261 0.63099 D2 -2.94598 -0.00026 0.00000 0.04342 0.04486 -2.90112 D3 -1.14299 -0.00009 0.00000 0.03443 0.03662 -1.10637 D4 2.73318 0.00053 0.00000 0.07619 0.07604 2.80922 D5 -0.79118 0.00027 0.00000 0.06823 0.06829 -0.72289 D6 1.01180 0.00044 0.00000 0.05924 0.06005 1.07185 D7 -1.53736 0.00044 0.00000 0.07778 0.07782 -1.45954 D8 1.22146 0.00017 0.00000 0.06983 0.07007 1.29153 D9 3.02445 0.00035 0.00000 0.06083 0.06183 3.08628 D10 -0.00282 0.00020 0.00000 -0.08741 -0.08681 -0.08963 D11 2.16320 0.00014 0.00000 -0.09332 -0.09388 2.06933 D12 -2.09842 0.00025 0.00000 -0.07229 -0.07248 -2.17090 D13 -2.16659 0.00013 0.00000 -0.08802 -0.08719 -2.25379 D14 -0.00057 0.00006 0.00000 -0.09394 -0.09426 -0.09483 D15 2.02099 0.00018 0.00000 -0.07290 -0.07286 1.94813 D16 2.08708 0.00029 0.00000 -0.08864 -0.08784 1.99924 D17 -2.03009 0.00023 0.00000 -0.09456 -0.09490 -2.12499 D18 -0.00852 0.00034 0.00000 -0.07353 -0.07351 -0.08203 D19 -0.59997 -0.00009 0.00000 0.00699 0.00754 -0.59242 D20 2.71164 -0.00032 0.00000 0.00244 0.00269 2.71433 D21 2.94072 0.00022 0.00000 0.01996 0.02053 2.96124 D22 -0.03086 -0.00001 0.00000 0.01540 0.01567 -0.01519 D23 1.18978 0.00077 0.00000 0.01486 0.01476 1.20454 D24 -1.78180 0.00054 0.00000 0.01030 0.00991 -1.77189 D25 -0.86691 0.00015 0.00000 0.04978 0.04988 -0.81703 D26 1.07227 0.00019 0.00000 0.07495 0.07660 1.14887 D27 -2.97761 0.00021 0.00000 0.06673 0.06723 -2.91038 D28 -2.97088 -0.00048 0.00000 0.03784 0.03795 -2.93293 D29 -1.03169 -0.00045 0.00000 0.06301 0.06466 -0.96703 D30 1.20161 -0.00043 0.00000 0.05479 0.05530 1.25690 D31 1.19755 -0.00012 0.00000 0.03118 0.03098 1.22854 D32 3.13674 -0.00008 0.00000 0.05636 0.05770 -3.08875 D33 -0.91315 -0.00006 0.00000 0.04814 0.04833 -0.86481 D34 -0.00859 0.00010 0.00000 -0.01382 -0.01398 -0.02258 D35 -2.97820 -0.00012 0.00000 -0.01428 -0.01460 -2.99280 D36 2.96355 0.00032 0.00000 -0.00863 -0.00850 2.95505 D37 -0.00605 0.00010 0.00000 -0.00909 -0.00912 -0.01518 D38 0.60844 0.00007 0.00000 -0.02644 -0.02745 0.58099 D39 -2.95163 0.00000 0.00000 0.01024 0.00972 -2.94192 D40 -1.19340 -0.00059 0.00000 -0.00528 -0.00467 -1.19808 D41 -2.70582 0.00026 0.00000 -0.02609 -0.02693 -2.73275 D42 0.01729 0.00019 0.00000 0.01060 0.01024 0.02753 D43 1.77552 -0.00040 0.00000 -0.00492 -0.00415 1.77137 D44 -0.57849 0.00024 0.00000 0.08610 0.08533 -0.49315 D45 -2.73778 0.00021 0.00000 0.07350 0.07384 -2.66394 D46 1.53588 -0.00012 0.00000 0.06827 0.06855 1.60442 D47 2.96273 0.00026 0.00000 0.05119 0.04985 3.01257 D48 0.80344 0.00023 0.00000 0.03858 0.03835 0.84179 D49 -1.20609 -0.00010 0.00000 0.03335 0.03306 -1.17303 D50 1.16086 -0.00050 0.00000 0.05027 0.04813 1.20900 D51 -0.99843 -0.00053 0.00000 0.03766 0.03664 -0.96179 D52 -3.00796 -0.00086 0.00000 0.03243 0.03135 -2.97661 D53 1.03449 0.00000 0.00000 0.07721 0.07611 1.11061 D54 2.97485 0.00003 0.00000 0.06802 0.06734 3.04219 D55 -1.20334 0.00022 0.00000 0.09032 0.09021 -1.11314 D56 -1.06975 -0.00009 0.00000 0.05778 0.05659 -1.01316 D57 0.87061 -0.00005 0.00000 0.04859 0.04781 0.91842 D58 2.97560 0.00014 0.00000 0.07089 0.07069 3.04628 D59 -3.12923 -0.00019 0.00000 0.06556 0.06472 -3.06451 D60 -1.18887 -0.00016 0.00000 0.05637 0.05594 -1.13293 D61 0.91612 0.00003 0.00000 0.07867 0.07881 0.99493 D62 1.92853 0.00074 0.00000 0.08828 0.08744 2.01597 D63 -0.01096 0.00014 0.00000 0.03178 0.03195 0.02099 D64 -2.69243 0.00027 0.00000 0.04617 0.04629 -2.64613 D65 -1.21313 0.00038 0.00000 0.08431 0.08357 -1.12956 D66 3.13057 -0.00023 0.00000 0.02780 0.02808 -3.12454 D67 0.44910 -0.00010 0.00000 0.04220 0.04242 0.49152 D68 0.01851 -0.00005 0.00000 -0.02453 -0.02475 -0.00624 D69 -3.12303 0.00024 0.00000 -0.02139 -0.02170 3.13846 D70 0.00041 -0.00031 0.00000 -0.08983 -0.08953 -0.08912 D71 -1.84248 -0.00102 0.00000 -0.08206 -0.08238 -1.92486 D72 1.80188 -0.00049 0.00000 -0.09500 -0.09538 1.70650 D73 1.84225 0.00055 0.00000 -0.03342 -0.03273 1.80952 D74 -0.00065 -0.00017 0.00000 -0.02565 -0.02559 -0.02623 D75 -2.63947 0.00037 0.00000 -0.03859 -0.03858 -2.67805 D76 -1.79229 0.00033 0.00000 -0.05338 -0.05258 -1.84487 D77 2.64800 -0.00038 0.00000 -0.04561 -0.04543 2.60257 D78 0.00918 0.00015 0.00000 -0.05855 -0.05843 -0.04925 D79 -1.94094 0.00058 0.00000 0.05662 0.05767 -1.88327 D80 1.20224 0.00055 0.00000 0.05457 0.05544 1.25768 D81 0.01206 0.00014 0.00000 0.01150 0.01133 0.02339 D82 -3.12794 0.00011 0.00000 0.00945 0.00910 -3.11884 D83 2.68667 -0.00043 0.00000 0.01394 0.01394 2.70062 D84 -0.45333 -0.00045 0.00000 0.01190 0.01172 -0.44161 D85 -0.01891 -0.00005 0.00000 0.00848 0.00877 -0.01014 D86 3.12142 -0.00003 0.00000 0.01010 0.01053 3.13195 Item Value Threshold Converged? Maximum Force 0.005433 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.301109 0.001800 NO RMS Displacement 0.065422 0.001200 NO Predicted change in Energy=-6.999727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432065 -0.860182 -1.139778 2 6 0 1.774273 0.568811 -0.923926 3 6 0 2.366900 0.969633 0.265199 4 6 0 1.996813 0.292665 1.430664 5 6 0 1.043209 -0.717366 1.337788 6 6 0 0.951431 -1.584232 0.108898 7 1 0 0.672289 -0.939604 -1.964708 8 1 0 1.893716 1.167301 -1.842227 9 1 0 2.978948 1.881412 0.318591 10 1 0 2.328491 0.660776 2.412457 11 1 0 0.591993 -1.140168 2.250685 12 1 0 -0.101084 -1.962599 -0.018481 13 1 0 1.594383 -2.491444 0.282408 14 1 0 2.360523 -1.382647 -1.505899 15 6 0 -1.028213 0.704703 -1.407037 16 6 0 -0.165906 1.315123 -0.357995 17 6 0 -0.542672 0.741291 0.869418 18 6 0 -1.662709 -0.196798 0.586133 19 8 0 -1.922362 -0.198427 -0.800765 20 1 0 0.243637 2.318385 -0.503448 21 1 0 -0.433565 1.212463 1.849581 22 8 0 -2.367174 -0.927318 1.263414 23 8 0 -1.121009 0.818835 -2.618510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485166 0.000000 3 C 2.489196 1.387762 0.000000 4 C 2.873181 2.381150 1.397698 0.000000 5 C 2.511959 2.702602 2.397618 1.392175 0.000000 6 C 1.521331 2.525745 2.924074 2.522426 1.506669 7 H 1.124311 2.138436 3.389598 3.847259 3.330683 8 H 2.194822 1.102603 2.168921 3.389311 3.793129 9 H 3.469298 2.172099 1.099452 2.173801 3.396983 10 H 3.966770 3.383352 2.169697 1.099742 2.169364 11 H 3.504191 3.794279 3.397604 2.167709 1.102605 12 H 2.196173 3.277931 3.843098 3.404029 2.167828 13 H 2.170248 3.294354 3.546284 3.038373 2.136580 14 H 1.126522 2.119097 2.944495 3.400347 3.203821 15 C 2.928013 2.847067 3.793857 4.168106 3.721173 16 C 2.810097 2.154427 2.631129 2.986984 2.910094 17 C 3.240550 2.934973 2.980408 2.639175 2.205010 18 C 3.605061 3.831355 4.207292 3.787467 2.856215 19 O 3.435845 3.777425 4.571478 4.536560 3.692874 20 H 3.452617 2.362342 2.630246 3.304233 3.639402 21 H 4.088116 3.602941 3.226738 2.632158 2.483351 22 O 4.496004 4.916752 5.196760 4.534392 3.417648 23 O 3.394691 3.364043 4.528137 5.137458 4.764036 6 7 8 9 10 6 C 0.000000 7 H 2.189362 0.000000 8 H 3.502246 2.438429 0.000000 9 H 4.020633 4.300263 2.521273 0.000000 10 H 3.498963 4.946088 4.306731 2.509446 0.000000 11 H 2.216674 4.220925 4.875533 4.308188 2.506989 12 H 1.125689 2.330756 4.135402 4.937270 4.323701 13 H 1.125401 2.882359 4.241473 4.586960 3.874599 14 H 2.152613 1.804696 2.614051 3.790158 4.419289 15 C 3.384712 2.430319 2.990160 4.518825 5.085069 16 C 3.142084 2.892731 2.542998 3.266276 3.784916 17 C 2.866844 3.511952 3.670216 3.742338 3.260526 18 C 2.997741 3.537056 4.517284 5.092692 4.472199 19 O 3.317624 2.938762 4.184771 5.440729 5.397479 20 H 4.013273 3.596319 2.416627 2.889398 3.949276 21 H 3.573471 4.516980 4.364370 3.799561 2.872305 22 O 3.574575 4.433876 5.673413 6.112502 5.088380 23 O 4.184315 2.595281 3.132509 5.154152 6.102021 11 12 13 14 15 11 H 0.000000 12 H 2.511149 0.000000 13 H 2.589373 1.801339 0.000000 14 H 4.159137 2.933985 2.239295 0.000000 15 C 4.405400 3.146769 4.466273 3.981249 0.000000 16 C 3.661704 3.295897 4.242486 3.870206 1.488850 17 C 2.595236 2.879997 3.919460 4.310660 2.327946 18 C 2.957087 2.433574 3.995785 4.687134 2.277722 19 O 4.064506 2.653550 4.335746 4.499189 1.408088 20 H 4.434883 4.322135 5.057325 4.379926 2.244559 21 H 2.597600 3.698813 4.504169 5.079446 3.349177 22 O 3.126768 2.801826 4.370675 5.497958 3.404059 23 O 5.520972 3.941671 5.171714 4.266790 1.220370 16 17 18 19 20 16 C 0.000000 17 C 1.406335 0.000000 18 C 2.327596 1.488201 0.000000 19 O 2.360512 2.361382 1.410995 0.000000 20 H 1.093350 2.233890 3.338785 3.333810 0.000000 21 H 2.226112 1.092991 2.256793 3.351337 2.686710 22 O 3.535971 2.503656 1.220098 2.233825 4.524679 23 O 2.503687 3.536400 3.405097 2.231857 2.929914 21 22 23 21 H 0.000000 22 O 2.942974 0.000000 23 O 4.537770 4.435235 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.076650 0.849181 1.362014 2 6 0 -1.491209 1.275490 0.001088 3 6 0 -2.351564 0.481483 -0.744047 4 6 0 -2.246101 -0.903811 -0.591079 5 6 0 -1.274643 -1.404854 0.271113 6 6 0 -0.881865 -0.651794 1.515572 7 1 0 -0.145106 1.404977 1.657635 8 1 0 -1.408308 2.356747 -0.198272 9 1 0 -2.979495 0.910142 -1.538243 10 1 0 -2.803967 -1.577398 -1.257787 11 1 0 -1.037512 -2.481653 0.274188 12 1 0 0.179724 -0.898823 1.796966 13 1 0 -1.527166 -1.025389 2.358507 14 1 0 -1.883395 1.167877 2.080795 15 6 0 1.343290 1.187576 -0.251256 16 6 0 0.248372 0.655657 -1.108514 17 6 0 0.343709 -0.747027 -1.074349 18 6 0 1.519482 -1.083183 -0.226234 19 8 0 2.092838 0.110821 0.260105 20 1 0 -0.138641 1.256919 -1.935629 21 1 0 0.000405 -1.425119 -1.859819 22 8 0 2.064274 -2.118442 0.120295 23 8 0 1.711205 2.302549 0.081577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222868 0.8738238 0.6726816 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.1585221259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 0.027931 0.002891 -0.032560 Ang= 4.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493228240883E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001479868 -0.005799265 -0.001866896 2 6 0.002692046 -0.000122900 -0.005935148 3 6 0.002022345 0.000301832 0.002262585 4 6 -0.002290005 -0.003357614 0.002338717 5 6 -0.000107637 -0.007115404 -0.005412135 6 6 0.000646895 0.010983800 0.010918833 7 1 -0.000412578 -0.001819259 0.000665014 8 1 0.000517025 0.000606743 -0.000158828 9 1 -0.000105872 -0.000133887 0.000052838 10 1 -0.000232472 0.000004009 0.000187843 11 1 -0.000165901 0.000228811 -0.000743370 12 1 0.001807014 0.001606165 -0.000524454 13 1 -0.000276626 0.000695102 0.000583576 14 1 0.000464631 0.001089367 -0.001606971 15 6 -0.000636864 0.000145430 -0.000818466 16 6 -0.003099704 0.004280756 -0.000438655 17 6 -0.000656280 0.001106256 -0.001447418 18 6 0.001668066 -0.001139503 0.000462135 19 8 0.000393516 -0.000369579 0.001262529 20 1 -0.000881885 0.000761678 0.000568378 21 1 0.000387248 -0.002455477 0.000113326 22 8 -0.000156389 -0.000010276 0.000312573 23 8 -0.000096706 0.000513216 -0.000776005 ------------------------------------------------------------------- Cartesian Forces: Max 0.010983800 RMS 0.002685607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011969737 RMS 0.001514887 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06577 -0.00415 0.00431 0.00554 0.00783 Eigenvalues --- 0.01074 0.01092 0.01365 0.01835 0.02015 Eigenvalues --- 0.02255 0.02377 0.02741 0.02866 0.03075 Eigenvalues --- 0.03409 0.03592 0.03754 0.03947 0.04028 Eigenvalues --- 0.04159 0.04412 0.04558 0.05161 0.05258 Eigenvalues --- 0.05541 0.06118 0.06209 0.07217 0.08203 Eigenvalues --- 0.08857 0.10279 0.10651 0.11195 0.12102 Eigenvalues --- 0.13351 0.15014 0.15379 0.16274 0.21612 Eigenvalues --- 0.23005 0.27275 0.29165 0.31582 0.33356 Eigenvalues --- 0.36934 0.39482 0.39572 0.40210 0.40234 Eigenvalues --- 0.40503 0.40591 0.40618 0.41017 0.41568 Eigenvalues --- 0.44797 0.45784 0.50126 0.52475 0.61857 Eigenvalues --- 0.68444 0.94786 0.96568 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 R5 1 -0.64224 -0.50151 -0.16526 0.13938 0.12791 D20 R20 D19 R8 D38 1 -0.12234 0.11972 -0.11856 -0.11169 0.10997 RFO step: Lambda0=9.058430892D-05 Lambda=-4.58461190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04930020 RMS(Int)= 0.00251661 Iteration 2 RMS(Cart)= 0.00256340 RMS(Int)= 0.00103349 Iteration 3 RMS(Cart)= 0.00000579 RMS(Int)= 0.00103347 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80656 0.00301 0.00000 0.02400 0.02394 2.83049 R2 2.87490 0.00080 0.00000 0.00797 0.00886 2.88376 R3 2.12464 -0.00008 0.00000 -0.00544 -0.00544 2.11920 R4 2.12882 0.00040 0.00000 0.00264 0.00264 2.13145 R5 2.62249 0.00421 0.00000 0.02881 0.02865 2.65114 R6 2.08362 0.00052 0.00000 -0.00010 -0.00010 2.08352 R7 4.07128 0.00452 0.00000 -0.10243 -0.10303 3.96825 R8 2.64127 0.00284 0.00000 0.00964 0.01053 2.65180 R9 2.07766 -0.00017 0.00000 -0.00123 -0.00123 2.07643 R10 2.63083 -0.00268 0.00000 -0.01108 -0.01009 2.62074 R11 2.07821 0.00010 0.00000 0.00007 0.00007 2.07828 R12 2.84719 -0.01197 0.00000 -0.09122 -0.09030 2.75689 R13 2.08362 -0.00064 0.00000 0.00060 0.00060 2.08422 R14 4.16686 -0.00034 0.00000 0.12681 0.12631 4.29317 R15 2.12724 -0.00217 0.00000 -0.00218 -0.00218 2.12507 R16 2.12670 -0.00063 0.00000 0.00214 0.00214 2.12884 R17 2.81352 0.00067 0.00000 0.00788 0.00807 2.82159 R18 2.66090 0.00071 0.00000 0.01026 0.00975 2.67065 R19 2.30617 0.00083 0.00000 -0.00069 -0.00069 2.30547 R20 2.65759 0.00144 0.00000 0.00945 0.00826 2.66585 R21 2.06613 0.00029 0.00000 0.00441 0.00441 2.07054 R22 2.81229 -0.00088 0.00000 -0.01756 -0.01737 2.79492 R23 2.06545 -0.00092 0.00000 -0.00710 -0.00710 2.05836 R24 2.66639 -0.00024 0.00000 0.00700 0.00644 2.67284 R25 2.30565 0.00027 0.00000 0.00223 0.00223 2.30788 A1 1.99483 -0.00389 0.00000 -0.04226 -0.04196 1.95287 A2 1.90743 0.00257 0.00000 0.05754 0.05696 1.96439 A3 1.87924 0.00013 0.00000 -0.03634 -0.03555 1.84369 A4 1.93382 0.00004 0.00000 -0.01561 -0.01345 1.92037 A5 1.88221 0.00222 0.00000 0.03604 0.03311 1.91532 A6 1.86057 -0.00091 0.00000 0.00208 0.00256 1.86313 A7 2.09536 -0.00226 0.00000 -0.03440 -0.03643 2.05892 A8 2.01107 0.00150 0.00000 0.00871 0.00869 2.01975 A9 1.73552 -0.00006 0.00000 0.02996 0.03145 1.76697 A10 2.10668 0.00079 0.00000 0.00340 0.00353 2.11022 A11 1.63027 0.00001 0.00000 0.02991 0.03059 1.66085 A12 1.69945 -0.00008 0.00000 -0.00426 -0.00545 1.69400 A13 2.05052 -0.00008 0.00000 0.02147 0.02058 2.07110 A14 2.11632 0.00007 0.00000 -0.01232 -0.01189 2.10443 A15 2.10433 -0.00004 0.00000 -0.01121 -0.01097 2.09336 A16 2.06819 0.00002 0.00000 -0.00383 -0.00341 2.06478 A17 2.09721 0.00018 0.00000 -0.00099 -0.00130 2.09591 A18 2.10481 -0.00020 0.00000 0.00549 0.00528 2.11009 A19 2.11013 -0.00037 0.00000 0.01164 0.00590 2.11603 A20 2.09818 0.00000 0.00000 0.01893 0.01625 2.11443 A21 1.59768 0.00100 0.00000 -0.05117 -0.05067 1.54701 A22 2.01501 0.00031 0.00000 0.02043 0.01773 2.03274 A23 1.73508 -0.00060 0.00000 -0.06805 -0.06660 1.66848 A24 1.70642 -0.00028 0.00000 -0.01936 -0.01961 1.68681 A25 1.95668 0.00613 0.00000 0.06613 0.06610 2.02278 A26 1.94173 -0.00284 0.00000 -0.03067 -0.02979 1.91194 A27 1.90679 -0.00092 0.00000 -0.01637 -0.01777 1.88902 A28 1.92052 -0.00121 0.00000 -0.01634 -0.01543 1.90509 A29 1.87890 -0.00271 0.00000 -0.00752 -0.00806 1.87085 A30 1.85528 0.00128 0.00000 0.00192 0.00142 1.85670 A31 1.90432 -0.00090 0.00000 -0.00755 -0.00857 1.89575 A32 2.35344 0.00014 0.00000 0.00018 0.00029 2.35373 A33 2.02542 0.00076 0.00000 0.00750 0.00760 2.03302 A34 1.76651 -0.00021 0.00000 -0.00099 -0.00067 1.76584 A35 1.90623 -0.00169 0.00000 -0.02300 -0.02339 1.88284 A36 1.51636 0.00178 0.00000 0.10345 0.10413 1.62050 A37 1.86763 0.00011 0.00000 -0.00474 -0.00588 1.86176 A38 2.09373 -0.00005 0.00000 0.00546 0.00243 2.09616 A39 2.20294 -0.00007 0.00000 -0.04495 -0.04515 2.15779 A40 1.83654 0.00188 0.00000 0.03141 0.03077 1.86731 A41 1.73629 -0.00096 0.00000 -0.03065 -0.03069 1.70560 A42 1.59369 -0.00155 0.00000 -0.05212 -0.05164 1.54205 A43 1.86784 -0.00006 0.00000 0.01040 0.01028 1.87812 A44 2.18957 0.00087 0.00000 0.00899 0.00939 2.19896 A45 2.11480 -0.00047 0.00000 0.00747 0.00559 2.12039 A46 1.90321 0.00015 0.00000 -0.00377 -0.00493 1.89828 A47 2.35505 -0.00028 0.00000 0.00558 0.00559 2.36063 A48 2.02493 0.00013 0.00000 -0.00183 -0.00186 2.02307 A49 1.88138 0.00071 0.00000 0.00545 0.00321 1.88459 D1 0.63099 -0.00045 0.00000 0.05362 0.05130 0.68229 D2 -2.90112 -0.00013 0.00000 -0.00429 -0.00612 -2.90723 D3 -1.10637 0.00017 0.00000 0.00889 0.00697 -1.09940 D4 2.80922 -0.00124 0.00000 0.04733 0.04617 2.85539 D5 -0.72289 -0.00092 0.00000 -0.01058 -0.01124 -0.73414 D6 1.07185 -0.00062 0.00000 0.00259 0.00184 1.07369 D7 -1.45954 -0.00092 0.00000 0.06007 0.05844 -1.40110 D8 1.29153 -0.00060 0.00000 0.00216 0.00102 1.29255 D9 3.08628 -0.00029 0.00000 0.01534 0.01410 3.10038 D10 -0.08963 -0.00023 0.00000 -0.09507 -0.09556 -0.18518 D11 2.06933 0.00058 0.00000 -0.09054 -0.09006 1.97927 D12 -2.17090 -0.00009 0.00000 -0.11638 -0.11547 -2.28636 D13 -2.25379 -0.00073 0.00000 -0.12723 -0.12881 -2.38259 D14 -0.09483 0.00009 0.00000 -0.12270 -0.12331 -0.21814 D15 1.94813 -0.00059 0.00000 -0.14854 -0.14872 1.79941 D16 1.99924 -0.00095 0.00000 -0.14220 -0.14374 1.85550 D17 -2.12499 -0.00013 0.00000 -0.13767 -0.13824 -2.26323 D18 -0.08203 -0.00080 0.00000 -0.16351 -0.16365 -0.24568 D19 -0.59242 -0.00008 0.00000 -0.04041 -0.04146 -0.63388 D20 2.71433 0.00034 0.00000 -0.02544 -0.02561 2.68872 D21 2.96124 -0.00053 0.00000 0.02017 0.01857 2.97981 D22 -0.01519 -0.00010 0.00000 0.03513 0.03441 0.01923 D23 1.20454 -0.00058 0.00000 0.00618 0.00529 1.20983 D24 -1.77189 -0.00016 0.00000 0.02115 0.02114 -1.75076 D25 -0.81703 -0.00124 0.00000 0.02864 0.02841 -0.78863 D26 1.14887 -0.00182 0.00000 0.01459 0.01337 1.16224 D27 -2.91038 -0.00153 0.00000 0.00270 0.00214 -2.90824 D28 -2.93293 0.00109 0.00000 0.05200 0.05217 -2.88075 D29 -0.96703 0.00051 0.00000 0.03795 0.03714 -0.92989 D30 1.25690 0.00080 0.00000 0.02606 0.02591 1.28282 D31 1.22854 0.00029 0.00000 0.04353 0.04349 1.27203 D32 -3.08875 -0.00029 0.00000 0.02949 0.02846 -3.06029 D33 -0.86481 0.00000 0.00000 0.01759 0.01723 -0.84758 D34 -0.02258 0.00041 0.00000 0.05931 0.05941 0.03683 D35 -2.99280 0.00044 0.00000 0.05437 0.05505 -2.93775 D36 2.95505 0.00000 0.00000 0.04431 0.04354 2.99859 D37 -0.01518 0.00003 0.00000 0.03937 0.03918 0.02401 D38 0.58099 0.00002 0.00000 -0.09989 -0.09864 0.48234 D39 -2.94192 -0.00010 0.00000 0.06050 0.06163 -2.88029 D40 -1.19808 0.00017 0.00000 0.00991 0.00979 -1.18829 D41 -2.73275 0.00003 0.00000 -0.09559 -0.09492 -2.82767 D42 0.02753 -0.00009 0.00000 0.06480 0.06535 0.09288 D43 1.77137 0.00018 0.00000 0.01421 0.01351 1.78488 D44 -0.49315 -0.00067 0.00000 0.10978 0.11126 -0.38189 D45 -2.66394 -0.00049 0.00000 0.11409 0.11404 -2.54990 D46 1.60442 0.00013 0.00000 0.12458 0.12465 1.72908 D47 3.01257 -0.00050 0.00000 -0.04317 -0.04170 2.97088 D48 0.84179 -0.00033 0.00000 -0.03887 -0.03892 0.80287 D49 -1.17303 0.00029 0.00000 -0.02837 -0.02830 -1.20134 D50 1.20900 0.00005 0.00000 0.00912 0.01141 1.22040 D51 -0.96179 0.00022 0.00000 0.01343 0.01419 -0.94760 D52 -2.97661 0.00084 0.00000 0.02392 0.02480 -2.95181 D53 1.11061 0.00036 0.00000 0.02615 0.02722 1.13783 D54 3.04219 0.00048 0.00000 0.03530 0.03540 3.07759 D55 -1.11314 -0.00046 0.00000 0.02792 0.02922 -1.08392 D56 -1.01316 0.00061 0.00000 0.03418 0.03461 -0.97855 D57 0.91842 0.00073 0.00000 0.04333 0.04279 0.96121 D58 3.04628 -0.00021 0.00000 0.03595 0.03661 3.08289 D59 -3.06451 0.00050 0.00000 0.03424 0.03461 -3.02990 D60 -1.13293 0.00062 0.00000 0.04339 0.04279 -1.09014 D61 0.99493 -0.00031 0.00000 0.03601 0.03661 1.03154 D62 2.01597 -0.00208 0.00000 0.04488 0.04428 2.06025 D63 0.02099 -0.00016 0.00000 0.07239 0.07236 0.09335 D64 -2.64613 -0.00012 0.00000 0.16724 0.16793 -2.47820 D65 -1.12956 -0.00158 0.00000 0.09150 0.09081 -1.03875 D66 -3.12454 0.00034 0.00000 0.11901 0.11888 -3.00566 D67 0.49152 0.00038 0.00000 0.21386 0.21445 0.70597 D68 -0.00624 0.00004 0.00000 -0.10182 -0.10206 -0.10831 D69 3.13846 -0.00036 0.00000 -0.13860 -0.13889 2.99956 D70 -0.08912 0.00077 0.00000 -0.01937 -0.01977 -0.10888 D71 -1.92486 0.00112 0.00000 -0.00150 -0.00171 -1.92658 D72 1.70650 0.00063 0.00000 -0.05850 -0.05877 1.64773 D73 1.80952 -0.00016 0.00000 -0.03291 -0.03327 1.77624 D74 -0.02623 0.00019 0.00000 -0.01504 -0.01522 -0.04145 D75 -2.67805 -0.00031 0.00000 -0.07204 -0.07228 -2.75033 D76 -1.84487 -0.00019 0.00000 -0.11657 -0.11577 -1.96064 D77 2.60257 0.00016 0.00000 -0.09870 -0.09772 2.50485 D78 -0.04925 -0.00034 0.00000 -0.15570 -0.15478 -0.20403 D79 -1.88327 -0.00183 0.00000 -0.07237 -0.07133 -1.95460 D80 1.25768 -0.00140 0.00000 -0.12815 -0.12760 1.13009 D81 0.02339 -0.00018 0.00000 -0.04711 -0.04706 -0.02367 D82 -3.11884 0.00025 0.00000 -0.10289 -0.10333 3.06101 D83 2.70062 0.00074 0.00000 0.00739 0.00810 2.70872 D84 -0.44161 0.00117 0.00000 -0.04839 -0.04817 -0.48978 D85 -0.01014 0.00008 0.00000 0.09247 0.09279 0.08265 D86 3.13195 -0.00026 0.00000 0.13640 0.13682 -3.01441 Item Value Threshold Converged? Maximum Force 0.011970 0.000450 NO RMS Force 0.001515 0.000300 NO Maximum Displacement 0.229692 0.001800 NO RMS Displacement 0.049221 0.001200 NO Predicted change in Energy=-2.953673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422724 -0.857799 -1.151317 2 6 0 1.731910 0.590154 -0.924736 3 6 0 2.351605 0.949676 0.281462 4 6 0 1.995505 0.262678 1.452099 5 6 0 1.077607 -0.772261 1.353745 6 6 0 0.933396 -1.541191 0.122366 7 1 0 0.683628 -1.015217 -1.979912 8 1 0 1.867015 1.198640 -1.834191 9 1 0 2.969148 1.856366 0.344021 10 1 0 2.314672 0.643150 2.433367 11 1 0 0.580180 -1.180669 2.249405 12 1 0 -0.143334 -1.841051 -0.001415 13 1 0 1.515805 -2.496186 0.256017 14 1 0 2.392078 -1.326736 -1.486945 15 6 0 -1.023065 0.691574 -1.428913 16 6 0 -0.158841 1.334376 -0.394827 17 6 0 -0.517407 0.763194 0.844236 18 6 0 -1.629507 -0.179983 0.597025 19 8 0 -1.954969 -0.148986 -0.779076 20 1 0 0.157617 2.376605 -0.513721 21 1 0 -0.356890 1.209051 1.824991 22 8 0 -2.260156 -0.974744 1.276844 23 8 0 -1.064743 0.709972 -2.648066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497833 0.000000 3 C 2.486492 1.402922 0.000000 4 C 2.891596 2.413725 1.403270 0.000000 5 C 2.530170 2.734184 2.395398 1.386835 0.000000 6 C 1.526019 2.505330 2.870722 2.479961 1.458884 7 H 1.121433 2.188495 3.428814 3.890082 3.365638 8 H 2.211935 1.102551 2.184674 3.419392 3.830216 9 H 3.463259 2.178026 1.098800 2.171557 3.392220 10 H 3.987278 3.408706 2.173941 1.099779 2.167788 11 H 3.518386 3.812803 3.398399 2.173038 1.102922 12 H 2.177521 3.206216 3.754051 3.333619 2.114111 13 H 2.161843 3.311552 3.545867 3.045005 2.090201 14 H 1.127916 2.103893 2.882872 3.364742 3.178804 15 C 2.908522 2.802565 3.792150 4.194753 3.781378 16 C 2.807002 2.099907 2.628251 3.033296 3.004036 17 C 3.220863 2.866815 2.929628 2.633390 2.271848 18 C 3.582212 3.769348 4.150297 3.750709 2.872609 19 O 3.471280 3.763060 4.569286 4.555640 3.759509 20 H 3.531062 2.416348 2.735330 3.422130 3.774808 21 H 4.036992 3.508149 3.128210 2.562895 2.491074 22 O 4.412850 4.820005 5.095343 4.435378 3.344783 23 O 3.299342 3.287171 4.506776 5.135811 4.775058 6 7 8 9 10 6 C 0.000000 7 H 2.181423 0.000000 8 H 3.493771 2.514519 0.000000 9 H 3.966965 4.343992 2.528223 0.000000 10 H 3.466987 4.988740 4.326780 2.503118 0.000000 11 H 2.186100 4.233816 4.898246 4.308276 2.523613 12 H 1.124538 2.297894 4.079252 4.845386 4.259251 13 H 1.126534 2.808054 4.259585 4.589626 3.903137 14 H 2.182573 1.805232 2.602652 3.717201 4.388085 15 C 3.349544 2.475790 2.962082 4.520819 5.104904 16 C 3.119191 2.956829 2.488832 3.256177 3.820307 17 C 2.817111 3.546977 3.612347 3.687995 3.249681 18 C 2.940520 3.562136 4.476279 5.035708 4.427895 19 O 3.330688 3.025649 4.187711 5.434125 5.401584 20 H 4.044201 3.732407 2.460342 2.985143 4.042658 21 H 3.482470 4.528502 4.281994 3.697947 2.797787 22 O 3.442739 4.390211 5.606753 6.019216 4.988405 23 O 4.090916 2.545488 3.081622 5.151610 6.102941 11 12 13 14 15 11 H 0.000000 12 H 2.454744 0.000000 13 H 2.565068 1.802280 0.000000 14 H 4.155072 2.983225 2.274507 0.000000 15 C 4.427834 3.037411 4.409837 3.967385 0.000000 16 C 3.723382 3.199743 4.230986 3.844662 1.493122 17 C 2.637765 2.763539 3.886324 4.274028 2.329812 18 C 2.935038 2.307810 3.920978 4.672378 2.287314 19 O 4.082039 2.598050 4.315905 4.559056 1.413249 20 H 4.524117 4.259302 5.116763 4.433364 2.251870 21 H 2.601729 3.561529 4.438181 4.995594 3.361467 22 O 3.009283 2.620185 4.196993 5.422703 3.410004 23 O 5.501411 3.789655 5.037100 4.176840 1.220005 16 17 18 19 20 16 C 0.000000 17 C 1.410708 0.000000 18 C 2.332362 1.479007 0.000000 19 O 2.360950 2.352402 1.414404 0.000000 20 H 1.095684 2.214227 3.311150 3.303338 0.000000 21 H 2.232156 1.089236 2.248749 3.343544 2.664108 22 O 3.541475 2.498950 1.221277 2.236475 4.503698 23 O 2.507514 3.535334 3.411978 2.241302 2.971070 21 22 23 21 H 0.000000 22 O 2.948194 0.000000 23 O 4.556136 4.435336 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007528 0.909940 1.357279 2 6 0 -1.387562 1.333042 -0.028384 3 6 0 -2.315781 0.545276 -0.725540 4 6 0 -2.279866 -0.847082 -0.554619 5 6 0 -1.354634 -1.377067 0.332157 6 6 0 -0.871318 -0.605639 1.472178 7 1 0 -0.069531 1.408254 1.717080 8 1 0 -1.280307 2.408424 -0.246714 9 1 0 -2.940345 0.984903 -1.515482 10 1 0 -2.858230 -1.499897 -1.224575 11 1 0 -1.112313 -2.453034 0.328462 12 1 0 0.202973 -0.872934 1.669759 13 1 0 -1.454185 -0.944500 2.374684 14 1 0 -1.842914 1.269037 2.024644 15 6 0 1.399259 1.146001 -0.258626 16 6 0 0.278126 0.679220 -1.127297 17 6 0 0.296206 -0.730839 -1.088550 18 6 0 1.447324 -1.140806 -0.255292 19 8 0 2.132624 0.018852 0.176097 20 1 0 -0.009486 1.258358 -2.011832 21 1 0 -0.130262 -1.397274 -1.837164 22 8 0 1.881930 -2.203477 0.161077 23 8 0 1.769101 2.230423 0.160488 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205590 0.8915671 0.6800818 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2560603129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.000947 -0.002808 0.021433 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.463287975591E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004038382 0.005145749 0.007241413 2 6 0.003847721 -0.003687252 0.004559032 3 6 -0.004276140 -0.001028089 -0.003884344 4 6 0.002823234 0.001378860 -0.003911723 5 6 -0.002890169 0.019786015 0.013298483 6 6 -0.000040957 -0.017838102 -0.019195804 7 1 -0.000010504 0.002439449 0.000337839 8 1 0.000795740 0.000018611 0.000734448 9 1 -0.000042057 0.000386199 -0.000170324 10 1 0.000802119 -0.000497594 -0.000302036 11 1 0.001955186 -0.000652880 0.000739458 12 1 -0.000233665 -0.003419014 -0.001935212 13 1 0.000028598 -0.002036876 -0.000727149 14 1 -0.001893475 -0.001706347 0.000189536 15 6 -0.002453554 -0.002495757 0.003808423 16 6 -0.003442791 0.001688463 0.005402699 17 6 -0.001659998 0.002786674 -0.000841448 18 6 0.000328978 -0.002007287 -0.002840900 19 8 0.003815120 -0.000429710 -0.002210042 20 1 0.002948704 -0.001643041 -0.002168506 21 1 -0.000243094 -0.000122240 0.001160344 22 8 -0.001778013 0.002374492 -0.000098407 23 8 -0.002419366 0.001559676 0.000814220 ------------------------------------------------------------------- Cartesian Forces: Max 0.019786015 RMS 0.004899366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022446385 RMS 0.002502063 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06564 -0.00042 0.00468 0.00774 0.00873 Eigenvalues --- 0.01075 0.01153 0.01369 0.01839 0.02020 Eigenvalues --- 0.02292 0.02390 0.02780 0.02876 0.03077 Eigenvalues --- 0.03417 0.03614 0.03766 0.03967 0.04065 Eigenvalues --- 0.04172 0.04524 0.04644 0.05215 0.05338 Eigenvalues --- 0.05580 0.06163 0.06236 0.07245 0.08230 Eigenvalues --- 0.09046 0.10305 0.10666 0.11170 0.12134 Eigenvalues --- 0.13589 0.15058 0.15844 0.16460 0.21777 Eigenvalues --- 0.23075 0.28865 0.29426 0.31733 0.33686 Eigenvalues --- 0.37105 0.39526 0.39639 0.40215 0.40236 Eigenvalues --- 0.40512 0.40608 0.40634 0.41039 0.41603 Eigenvalues --- 0.44887 0.45795 0.50259 0.52769 0.61998 Eigenvalues --- 0.68513 0.94798 0.96574 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 R5 1 -0.63598 -0.50958 -0.15704 0.13204 0.12612 D20 R20 D38 D19 D44 1 -0.12073 0.11983 0.11717 -0.11683 -0.11500 RFO step: Lambda0=9.097270802D-05 Lambda=-5.68485117D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08561465 RMS(Int)= 0.00571292 Iteration 2 RMS(Cart)= 0.00586266 RMS(Int)= 0.00106623 Iteration 3 RMS(Cart)= 0.00003481 RMS(Int)= 0.00106564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83049 -0.00236 0.00000 -0.01258 -0.01267 2.81782 R2 2.88376 -0.00420 0.00000 -0.00308 -0.00337 2.88039 R3 2.11920 -0.00059 0.00000 0.00412 0.00412 2.12332 R4 2.13145 -0.00097 0.00000 -0.00246 -0.00246 2.12899 R5 2.65114 -0.00733 0.00000 -0.01399 -0.01341 2.63773 R6 2.08352 -0.00050 0.00000 -0.00037 -0.00037 2.08315 R7 3.96825 0.00352 0.00000 0.10735 0.10692 4.07517 R8 2.65180 -0.00377 0.00000 -0.01145 -0.00950 2.64230 R9 2.07643 0.00029 0.00000 0.00104 0.00104 2.07747 R10 2.62074 0.00096 0.00000 0.00891 0.01017 2.63090 R11 2.07828 -0.00021 0.00000 -0.00059 -0.00059 2.07770 R12 2.75689 0.02245 0.00000 0.03817 0.03803 2.79492 R13 2.08422 -0.00004 0.00000 -0.00058 -0.00058 2.08364 R14 4.29317 0.00153 0.00000 -0.14476 -0.14533 4.14784 R15 2.12507 0.00135 0.00000 -0.00047 -0.00047 2.12459 R16 2.12884 0.00166 0.00000 -0.00008 -0.00008 2.12876 R17 2.82159 0.00040 0.00000 -0.00916 -0.00926 2.81233 R18 2.67065 -0.00429 0.00000 -0.00392 -0.00443 2.66622 R19 2.30547 -0.00071 0.00000 0.00088 0.00088 2.30636 R20 2.66585 -0.00233 0.00000 0.00166 0.00047 2.66632 R21 2.07054 -0.00048 0.00000 -0.00456 -0.00456 2.06598 R22 2.79492 0.00142 0.00000 0.01442 0.01479 2.80970 R23 2.05836 0.00096 0.00000 0.00545 0.00545 2.06381 R24 2.67284 -0.00164 0.00000 -0.00713 -0.00737 2.66547 R25 2.30788 -0.00068 0.00000 -0.00093 -0.00093 2.30695 A1 1.95287 0.00597 0.00000 0.02576 0.02204 1.97491 A2 1.96439 -0.00275 0.00000 -0.03124 -0.03033 1.93406 A3 1.84369 -0.00087 0.00000 0.02306 0.02434 1.86803 A4 1.92037 -0.00196 0.00000 -0.00332 -0.00110 1.91927 A5 1.91532 -0.00157 0.00000 -0.00678 -0.00736 1.90797 A6 1.86313 0.00098 0.00000 -0.00785 -0.00826 1.85488 A7 2.05892 0.00221 0.00000 0.03087 0.02839 2.08732 A8 2.01975 -0.00134 0.00000 -0.00097 -0.00081 2.01895 A9 1.76697 0.00228 0.00000 -0.02867 -0.02782 1.73915 A10 2.11022 -0.00121 0.00000 -0.00347 -0.00307 2.10715 A11 1.66085 -0.00200 0.00000 -0.03392 -0.03384 1.62702 A12 1.69400 0.00053 0.00000 0.00442 0.00420 1.69820 A13 2.07110 0.00082 0.00000 -0.00422 -0.00531 2.06579 A14 2.10443 -0.00052 0.00000 0.00058 0.00114 2.10557 A15 2.09336 -0.00020 0.00000 0.00478 0.00518 2.09853 A16 2.06478 0.00035 0.00000 -0.00359 -0.00394 2.06084 A17 2.09591 -0.00031 0.00000 0.00431 0.00441 2.10032 A18 2.11009 -0.00002 0.00000 -0.00058 -0.00042 2.10967 A19 2.11603 -0.00041 0.00000 -0.01458 -0.02033 2.09570 A20 2.11443 0.00038 0.00000 -0.00823 -0.01003 2.10440 A21 1.54701 -0.00169 0.00000 0.05734 0.05790 1.60491 A22 2.03274 -0.00033 0.00000 -0.00400 -0.00569 2.02705 A23 1.66848 0.00362 0.00000 0.05516 0.05585 1.72433 A24 1.68681 -0.00017 0.00000 0.01161 0.01173 1.69854 A25 2.02278 -0.00946 0.00000 -0.02614 -0.02983 1.99296 A26 1.91194 0.00212 0.00000 0.00991 0.01149 1.92343 A27 1.88902 0.00214 0.00000 0.00751 0.00793 1.89695 A28 1.90509 0.00372 0.00000 0.01210 0.01368 1.91877 A29 1.87085 0.00445 0.00000 -0.00326 -0.00258 1.86826 A30 1.85670 -0.00250 0.00000 0.00156 0.00096 1.85766 A31 1.89575 0.00196 0.00000 0.00675 0.00526 1.90101 A32 2.35373 0.00007 0.00000 -0.00019 0.00031 2.35405 A33 2.03302 -0.00202 0.00000 -0.00541 -0.00491 2.02811 A34 1.76584 0.00219 0.00000 -0.03063 -0.02932 1.73652 A35 1.88284 0.00064 0.00000 -0.00623 -0.00853 1.87432 A36 1.62050 -0.00212 0.00000 -0.04897 -0.04740 1.57309 A37 1.86176 -0.00118 0.00000 0.00788 0.00702 1.86877 A38 2.09616 -0.00017 0.00000 0.01458 0.01204 2.10819 A39 2.15779 0.00112 0.00000 0.03030 0.02949 2.18728 A40 1.86731 -0.00144 0.00000 0.01201 0.00935 1.87665 A41 1.70560 0.00191 0.00000 0.03575 0.03711 1.74270 A42 1.54205 -0.00003 0.00000 0.01636 0.01761 1.55965 A43 1.87812 -0.00028 0.00000 -0.01055 -0.01101 1.86711 A44 2.19896 0.00004 0.00000 -0.00379 -0.00419 2.19478 A45 2.12039 0.00012 0.00000 -0.01357 -0.01484 2.10556 A46 1.89828 0.00022 0.00000 0.00610 0.00512 1.90341 A47 2.36063 0.00039 0.00000 -0.00704 -0.00705 2.35358 A48 2.02307 -0.00057 0.00000 0.00313 0.00312 2.02619 A49 1.88459 -0.00061 0.00000 0.00201 -0.00020 1.88439 D1 0.68229 0.00151 0.00000 -0.11238 -0.11419 0.56811 D2 -2.90723 0.00041 0.00000 -0.05470 -0.05570 -2.96293 D3 -1.09940 0.00183 0.00000 -0.06549 -0.06608 -1.16548 D4 2.85539 0.00144 0.00000 -0.12086 -0.12226 2.73313 D5 -0.73414 0.00034 0.00000 -0.06318 -0.06377 -0.79791 D6 1.07369 0.00176 0.00000 -0.07397 -0.07415 0.99954 D7 -1.40110 0.00068 0.00000 -0.13254 -0.13362 -1.53473 D8 1.29255 -0.00042 0.00000 -0.07487 -0.07514 1.21742 D9 3.10038 0.00099 0.00000 -0.08566 -0.08552 3.01487 D10 -0.18518 0.00098 0.00000 0.18012 0.17954 -0.00565 D11 1.97927 0.00057 0.00000 0.18480 0.18464 2.16391 D12 -2.28636 -0.00009 0.00000 0.19610 0.19655 -2.08981 D13 -2.38259 0.00164 0.00000 0.20442 0.20385 -2.17874 D14 -0.21814 0.00123 0.00000 0.20911 0.20896 -0.00918 D15 1.79941 0.00057 0.00000 0.22040 0.22087 2.02028 D16 1.85550 0.00253 0.00000 0.21997 0.21882 2.07432 D17 -2.26323 0.00213 0.00000 0.22465 0.22392 -2.03931 D18 -0.24568 0.00146 0.00000 0.23595 0.23583 -0.00984 D19 -0.63388 -0.00062 0.00000 0.03391 0.03341 -0.60047 D20 2.68872 -0.00124 0.00000 0.02629 0.02646 2.71518 D21 2.97981 0.00051 0.00000 -0.02820 -0.02926 2.95055 D22 0.01923 -0.00011 0.00000 -0.03582 -0.03621 -0.01698 D23 1.20983 0.00140 0.00000 -0.01136 -0.01260 1.19723 D24 -1.75076 0.00078 0.00000 -0.01898 -0.01955 -1.77030 D25 -0.78863 0.00125 0.00000 -0.07511 -0.07529 -0.86392 D26 1.16224 0.00110 0.00000 -0.08159 -0.08247 1.07977 D27 -2.90824 0.00159 0.00000 -0.07189 -0.07262 -2.98086 D28 -2.88075 -0.00099 0.00000 -0.09151 -0.09066 -2.97141 D29 -0.92989 -0.00114 0.00000 -0.09799 -0.09783 -1.02772 D30 1.28282 -0.00065 0.00000 -0.08829 -0.08799 1.19483 D31 1.27203 0.00056 0.00000 -0.08190 -0.08166 1.19037 D32 -3.06029 0.00041 0.00000 -0.08838 -0.08883 3.13406 D33 -0.84758 0.00089 0.00000 -0.07868 -0.07899 -0.92657 D34 0.03683 -0.00099 0.00000 -0.01917 -0.01921 0.01761 D35 -2.93775 -0.00108 0.00000 -0.01998 -0.01951 -2.95726 D36 2.99859 -0.00040 0.00000 -0.01204 -0.01272 2.98587 D37 0.02401 -0.00050 0.00000 -0.01284 -0.01301 0.01099 D38 0.48234 0.00170 0.00000 0.08942 0.08946 0.57181 D39 -2.88029 -0.00028 0.00000 -0.05733 -0.05638 -2.93668 D40 -1.18829 -0.00149 0.00000 -0.00941 -0.00858 -1.19686 D41 -2.82767 0.00178 0.00000 0.09071 0.09024 -2.73743 D42 0.09288 -0.00021 0.00000 -0.05603 -0.05561 0.03727 D43 1.78488 -0.00142 0.00000 -0.00811 -0.00780 1.77708 D44 -0.38189 -0.00106 0.00000 -0.17350 -0.17221 -0.55410 D45 -2.54990 0.00014 0.00000 -0.17714 -0.17626 -2.72615 D46 1.72908 -0.00113 0.00000 -0.18332 -0.18292 1.54616 D47 2.97088 0.00075 0.00000 -0.03287 -0.03217 2.93871 D48 0.80287 0.00195 0.00000 -0.03651 -0.03622 0.76665 D49 -1.20134 0.00068 0.00000 -0.04268 -0.04288 -1.24422 D50 1.22040 -0.00088 0.00000 -0.07416 -0.07385 1.14655 D51 -0.94760 0.00031 0.00000 -0.07780 -0.07789 -1.02550 D52 -2.95181 -0.00096 0.00000 -0.08397 -0.08456 -3.03637 D53 1.13783 -0.00091 0.00000 -0.09528 -0.09520 1.04263 D54 3.07759 -0.00087 0.00000 -0.08990 -0.08987 2.98772 D55 -1.08392 -0.00067 0.00000 -0.09953 -0.09933 -1.18325 D56 -0.97855 -0.00045 0.00000 -0.08812 -0.08791 -1.06646 D57 0.96121 -0.00041 0.00000 -0.08274 -0.08258 0.87863 D58 3.08289 -0.00020 0.00000 -0.09237 -0.09204 2.99085 D59 -3.02990 -0.00075 0.00000 -0.09609 -0.09594 -3.12584 D60 -1.09014 -0.00070 0.00000 -0.09071 -0.09060 -1.18075 D61 1.03154 -0.00050 0.00000 -0.10034 -0.10007 0.93147 D62 2.06025 0.00025 0.00000 -0.10073 -0.10263 1.95762 D63 0.09335 -0.00094 0.00000 -0.08409 -0.08378 0.00957 D64 -2.47820 -0.00097 0.00000 -0.17391 -0.17400 -2.65221 D65 -1.03875 -0.00034 0.00000 -0.13698 -0.13859 -1.17735 D66 -3.00566 -0.00153 0.00000 -0.12034 -0.11974 -3.12540 D67 0.70597 -0.00156 0.00000 -0.21016 -0.20996 0.49601 D68 -0.10831 0.00092 0.00000 0.10627 0.10552 -0.00279 D69 2.99956 0.00142 0.00000 0.13505 0.13400 3.13357 D70 -0.10888 -0.00008 0.00000 0.10404 0.10406 -0.00482 D71 -1.92658 -0.00153 0.00000 0.06327 0.06303 -1.86354 D72 1.64773 -0.00125 0.00000 0.13341 0.13282 1.78055 D73 1.77624 0.00215 0.00000 0.07020 0.07044 1.84668 D74 -0.04145 0.00071 0.00000 0.02943 0.02941 -0.01204 D75 -2.75033 0.00098 0.00000 0.09958 0.09919 -2.65114 D76 -1.96064 0.00161 0.00000 0.15718 0.15820 -1.80244 D77 2.50485 0.00017 0.00000 0.11641 0.11717 2.62202 D78 -0.20403 0.00044 0.00000 0.18656 0.18695 -0.01708 D79 -1.95460 0.00084 0.00000 0.01066 0.01281 -1.94179 D80 1.13009 0.00187 0.00000 0.06273 0.06429 1.19438 D81 -0.02367 -0.00005 0.00000 0.03481 0.03443 0.01076 D82 3.06101 0.00098 0.00000 0.08689 0.08592 -3.13626 D83 2.70872 -0.00032 0.00000 -0.02864 -0.02793 2.68079 D84 -0.48978 0.00070 0.00000 0.02343 0.02356 -0.46623 D85 0.08265 -0.00059 0.00000 -0.08820 -0.08739 -0.00474 D86 -3.01441 -0.00142 0.00000 -0.12855 -0.12764 3.14114 Item Value Threshold Converged? Maximum Force 0.022446 0.000450 NO RMS Force 0.002502 0.000300 NO Maximum Displacement 0.460937 0.001800 NO RMS Displacement 0.086830 0.001200 NO Predicted change in Energy=-4.496119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.371641 -0.883438 -1.125620 2 6 0 1.750433 0.546370 -0.936871 3 6 0 2.369795 0.944654 0.248914 4 6 0 2.001369 0.306854 1.437425 5 6 0 1.050205 -0.707487 1.369146 6 6 0 0.976713 -1.575388 0.173815 7 1 0 0.543941 -0.981055 -1.879204 8 1 0 1.873063 1.134065 -1.861406 9 1 0 3.003201 1.842781 0.275931 10 1 0 2.333563 0.704475 2.407155 11 1 0 0.587727 -1.105401 2.287587 12 1 0 -0.054010 -2.014928 0.081974 13 1 0 1.677307 -2.439778 0.349824 14 1 0 2.265804 -1.405867 -1.569240 15 6 0 -1.010304 0.782903 -1.433388 16 6 0 -0.162067 1.352574 -0.351363 17 6 0 -0.538792 0.714776 0.849505 18 6 0 -1.630848 -0.236103 0.511999 19 8 0 -1.886186 -0.171144 -0.873682 20 1 0 0.238637 2.366742 -0.429693 21 1 0 -0.464698 1.144589 1.850752 22 8 0 -2.313875 -1.023469 1.147486 23 8 0 -1.098640 0.953890 -2.638589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491127 0.000000 3 C 2.495511 1.395825 0.000000 4 C 2.895264 2.399505 1.398243 0.000000 5 C 2.521535 2.716651 2.392865 1.392215 0.000000 6 C 1.524236 2.516769 2.880439 2.487863 1.479009 7 H 1.123612 2.162554 3.401615 3.844845 3.298927 8 H 2.205249 1.102355 2.176252 3.403385 3.808527 9 H 3.472550 2.172786 1.099348 2.170670 3.393108 10 H 3.990898 3.398169 2.171866 1.099469 2.172121 11 H 3.509099 3.804913 3.396273 2.171548 1.102613 12 H 2.184269 3.294587 3.829076 3.384154 2.141379 13 H 2.166232 3.252386 3.456024 2.971847 2.105494 14 H 1.126614 2.115828 2.973458 3.470357 3.255692 15 C 2.923196 2.814986 3.779070 4.187883 3.784330 16 C 2.819838 2.156488 2.633829 2.995622 2.945099 17 C 3.178862 2.908617 2.978830 2.639028 2.194942 18 C 3.480773 3.760924 4.179539 3.787376 2.853936 19 O 3.344289 3.707266 4.540771 4.547833 3.733675 20 H 3.511649 2.420023 2.650410 3.291883 3.653129 21 H 4.042750 3.610473 3.261933 2.637068 2.440709 22 O 4.332395 4.829859 5.159234 4.524948 3.386150 23 O 3.430326 3.343521 4.513070 5.161648 4.841451 6 7 8 9 10 6 C 0.000000 7 H 2.180691 0.000000 8 H 3.505239 2.498122 0.000000 9 H 3.975042 4.320488 2.519464 0.000000 10 H 3.467943 4.941319 4.314768 2.507244 0.000000 11 H 2.200052 4.168876 4.886864 4.309646 2.517516 12 H 1.124286 2.296227 4.172109 4.926061 4.301409 13 H 1.126490 2.894988 4.207162 4.483723 3.814395 14 H 2.174565 1.800376 2.586670 3.808166 4.502206 15 C 3.477481 2.392902 2.936038 4.489247 5.092874 16 C 3.185216 2.877251 2.543567 3.263851 3.775927 17 C 2.828103 3.390281 3.652655 3.761263 3.267538 18 C 2.950835 3.317004 4.448349 5.084476 4.493647 19 O 3.356389 2.751827 4.100138 5.411434 5.416354 20 H 4.055782 3.660879 2.498128 2.900906 3.898661 21 H 3.505433 4.410021 4.386953 3.872190 2.886789 22 O 3.475718 4.162903 5.589171 6.102974 5.115783 23 O 4.314389 2.649293 3.076930 5.109761 6.107517 11 12 13 14 15 11 H 0.000000 12 H 2.470586 0.000000 13 H 2.592811 1.802692 0.000000 14 H 4.216792 2.911872 2.257899 0.000000 15 C 4.468227 3.322451 4.559470 3.942341 0.000000 16 C 3.683462 3.396988 4.272809 3.871277 1.488224 17 C 2.578792 2.876700 3.887414 4.267695 2.332073 18 C 2.971611 2.415690 3.978237 4.569880 2.282099 19 O 4.121493 2.769420 4.397971 4.387182 1.410903 20 H 4.422811 4.421140 5.077406 4.431766 2.252954 21 H 2.522078 3.644144 4.437190 5.065256 3.348743 22 O 3.118628 2.687991 4.309492 5.338566 3.409280 23 O 5.599261 4.160120 5.305985 4.246345 1.220471 16 17 18 19 20 16 C 0.000000 17 C 1.410954 0.000000 18 C 2.329508 1.486831 0.000000 19 O 2.359475 2.360021 1.410506 0.000000 20 H 1.093268 2.229291 3.340144 3.339591 0.000000 21 H 2.232522 1.092120 2.249106 3.342802 2.681189 22 O 3.538702 2.502241 1.220785 2.234837 4.527289 23 O 2.503502 3.540820 3.409623 2.236253 2.943413 21 22 23 21 H 0.000000 22 O 2.935049 0.000000 23 O 4.537889 4.440846 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.946354 0.778868 1.427708 2 6 0 -1.356343 1.360439 0.117309 3 6 0 -2.302897 0.697204 -0.665304 4 6 0 -2.314608 -0.700916 -0.650916 5 6 0 -1.393086 -1.355600 0.161764 6 6 0 -0.966641 -0.745186 1.439656 7 1 0 0.069851 1.151424 1.729427 8 1 0 -1.190421 2.444209 0.002859 9 1 0 -2.909720 1.248406 -1.397772 10 1 0 -2.922127 -1.258729 -1.377962 11 1 0 -1.232144 -2.442084 0.064784 12 1 0 0.041107 -1.144608 1.737859 13 1 0 -1.692569 -1.090309 2.228896 14 1 0 -1.667544 1.167282 2.201193 15 6 0 1.426628 1.135920 -0.241586 16 6 0 0.294250 0.700129 -1.103337 17 6 0 0.286715 -0.710783 -1.095315 18 6 0 1.424279 -1.146178 -0.242644 19 8 0 2.086905 -0.006288 0.258459 20 1 0 -0.058256 1.329453 -1.924876 21 1 0 -0.084127 -1.351479 -1.898253 22 8 0 1.878766 -2.225834 0.101015 23 8 0 1.876115 2.215004 0.109255 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203591 0.8823710 0.6752637 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6383008438 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999561 -0.026540 0.001668 0.013056 Ang= -3.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501709715900E-01 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000810574 0.000448305 0.002128193 2 6 0.001148871 -0.001090467 0.001211266 3 6 -0.000936194 0.000162268 -0.001925921 4 6 0.000256541 -0.000132254 -0.000843608 5 6 -0.000622354 0.006110631 0.005020261 6 6 0.000512511 -0.005539859 -0.006030021 7 1 0.000301677 0.000397090 -0.000020987 8 1 0.000443701 0.000150117 0.000293013 9 1 0.000039209 0.000154088 -0.000045007 10 1 0.000184734 -0.000138951 -0.000064869 11 1 0.000358098 -0.000043207 0.000014972 12 1 0.000074218 -0.000424676 -0.000889911 13 1 -0.000180170 -0.000945826 -0.000200159 14 1 -0.000448022 -0.000323194 0.000320196 15 6 -0.001020889 -0.000709559 0.000933335 16 6 -0.000660607 0.000170684 0.003366153 17 6 -0.001499253 0.002451598 -0.002027860 18 6 0.000630740 -0.000900064 -0.000217185 19 8 0.000851144 0.000488848 -0.000448357 20 1 0.000136679 -0.000377970 -0.000849887 21 1 0.000285456 -0.000641084 0.000242963 22 8 -0.000101946 0.000521388 -0.000359613 23 8 -0.000564716 0.000212096 0.000393036 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110631 RMS 0.001612924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007389695 RMS 0.000798745 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06546 0.00041 0.00415 0.00561 0.00947 Eigenvalues --- 0.01070 0.01086 0.01361 0.01830 0.02012 Eigenvalues --- 0.02341 0.02385 0.02793 0.02880 0.03061 Eigenvalues --- 0.03423 0.03657 0.03763 0.03931 0.04043 Eigenvalues --- 0.04181 0.04383 0.04614 0.05143 0.05287 Eigenvalues --- 0.05618 0.06125 0.06197 0.07258 0.08184 Eigenvalues --- 0.08876 0.10270 0.10658 0.11183 0.12076 Eigenvalues --- 0.13315 0.15005 0.15390 0.16372 0.21678 Eigenvalues --- 0.23029 0.28779 0.29402 0.31591 0.33390 Eigenvalues --- 0.36917 0.39433 0.39579 0.40212 0.40231 Eigenvalues --- 0.40505 0.40606 0.40610 0.41030 0.41571 Eigenvalues --- 0.44845 0.45769 0.50026 0.52438 0.61815 Eigenvalues --- 0.68270 0.94787 0.96574 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 R5 1 -0.61946 -0.52990 -0.15378 0.12480 0.12381 D20 D64 D41 R20 D19 1 -0.12254 0.12219 0.12000 0.11888 -0.11644 RFO step: Lambda0=3.588293158D-05 Lambda=-5.94753880D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02699537 RMS(Int)= 0.00032647 Iteration 2 RMS(Cart)= 0.00044244 RMS(Int)= 0.00008716 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00008716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81782 0.00004 0.00000 0.00011 0.00012 2.81794 R2 2.88039 -0.00174 0.00000 -0.00549 -0.00547 2.87492 R3 2.12332 -0.00024 0.00000 0.00038 0.00038 2.12370 R4 2.12899 -0.00033 0.00000 -0.00065 -0.00065 2.12834 R5 2.63773 -0.00225 0.00000 -0.00354 -0.00350 2.63422 R6 2.08315 -0.00012 0.00000 0.00046 0.00046 2.08361 R7 4.07517 0.00195 0.00000 0.01138 0.01137 4.08654 R8 2.64230 -0.00039 0.00000 -0.00288 -0.00278 2.63952 R9 2.07747 0.00015 0.00000 0.00047 0.00047 2.07794 R10 2.63090 -0.00003 0.00000 0.00267 0.00272 2.63363 R11 2.07770 -0.00005 0.00000 0.00013 0.00013 2.07783 R12 2.79492 0.00739 0.00000 0.03251 0.03252 2.82744 R13 2.08364 -0.00012 0.00000 -0.00156 -0.00156 2.08208 R14 4.14784 0.00046 0.00000 -0.03260 -0.03266 4.11518 R15 2.12459 0.00017 0.00000 -0.00165 -0.00165 2.12295 R16 2.12876 0.00058 0.00000 -0.00127 -0.00127 2.12749 R17 2.81233 0.00017 0.00000 0.00150 0.00150 2.81384 R18 2.66622 -0.00149 0.00000 -0.00486 -0.00478 2.66144 R19 2.30636 -0.00032 0.00000 0.00013 0.00013 2.30648 R20 2.66632 -0.00186 0.00000 -0.00516 -0.00536 2.66096 R21 2.06598 -0.00024 0.00000 -0.00094 -0.00094 2.06504 R22 2.80970 0.00001 0.00000 0.00074 0.00068 2.81039 R23 2.06381 -0.00001 0.00000 -0.00017 -0.00017 2.06364 R24 2.66547 -0.00067 0.00000 0.00059 0.00064 2.66611 R25 2.30695 -0.00047 0.00000 -0.00076 -0.00076 2.30619 A1 1.97491 0.00168 0.00000 0.00997 0.00990 1.98481 A2 1.93406 -0.00074 0.00000 -0.00989 -0.00990 1.92416 A3 1.86803 -0.00022 0.00000 0.00186 0.00190 1.86993 A4 1.91927 -0.00048 0.00000 0.00179 0.00188 1.92115 A5 1.90797 -0.00057 0.00000 -0.00458 -0.00462 1.90335 A6 1.85488 0.00024 0.00000 0.00026 0.00025 1.85513 A7 2.08732 0.00069 0.00000 0.00450 0.00448 2.09180 A8 2.01895 -0.00031 0.00000 0.00235 0.00226 2.02120 A9 1.73915 0.00080 0.00000 0.01047 0.01047 1.74961 A10 2.10715 -0.00049 0.00000 -0.00873 -0.00863 2.09852 A11 1.62702 -0.00070 0.00000 -0.01660 -0.01668 1.61034 A12 1.69820 0.00023 0.00000 0.01125 0.01122 1.70943 A13 2.06579 0.00005 0.00000 -0.00463 -0.00473 2.06106 A14 2.10557 -0.00004 0.00000 0.00302 0.00308 2.10865 A15 2.09853 0.00000 0.00000 0.00242 0.00244 2.10097 A16 2.06084 0.00013 0.00000 0.00290 0.00282 2.06367 A17 2.10032 -0.00009 0.00000 -0.00027 -0.00024 2.10009 A18 2.10967 -0.00005 0.00000 -0.00279 -0.00276 2.10691 A19 2.09570 -0.00028 0.00000 -0.00590 -0.00605 2.08964 A20 2.10440 0.00023 0.00000 0.00407 0.00408 2.10848 A21 1.60491 -0.00050 0.00000 0.00853 0.00847 1.61338 A22 2.02705 -0.00007 0.00000 -0.00410 -0.00411 2.02294 A23 1.72433 0.00109 0.00000 0.01344 0.01347 1.73780 A24 1.69854 -0.00022 0.00000 -0.00517 -0.00508 1.69346 A25 1.99296 -0.00260 0.00000 -0.01585 -0.01593 1.97702 A26 1.92343 0.00027 0.00000 -0.00548 -0.00549 1.91794 A27 1.89695 0.00065 0.00000 0.01230 0.01237 1.90932 A28 1.91877 0.00128 0.00000 0.00493 0.00485 1.92362 A29 1.86826 0.00121 0.00000 0.00692 0.00697 1.87523 A30 1.85766 -0.00067 0.00000 -0.00135 -0.00137 1.85629 A31 1.90101 0.00053 0.00000 0.00118 0.00109 1.90210 A32 2.35405 0.00003 0.00000 0.00025 0.00029 2.35434 A33 2.02811 -0.00056 0.00000 -0.00144 -0.00139 2.02672 A34 1.73652 0.00054 0.00000 -0.01472 -0.01453 1.72199 A35 1.87432 0.00012 0.00000 0.00042 0.00005 1.87437 A36 1.57309 -0.00032 0.00000 0.01656 0.01654 1.58963 A37 1.86877 -0.00036 0.00000 -0.00031 -0.00040 1.86837 A38 2.10819 -0.00022 0.00000 -0.01311 -0.01302 2.09518 A39 2.18728 0.00044 0.00000 0.01032 0.01032 2.19760 A40 1.87665 -0.00009 0.00000 0.00093 0.00060 1.87725 A41 1.74270 0.00001 0.00000 -0.00389 -0.00369 1.73901 A42 1.55965 -0.00029 0.00000 -0.00221 -0.00210 1.55755 A43 1.86711 0.00017 0.00000 0.00057 0.00048 1.86760 A44 2.19478 0.00014 0.00000 0.00641 0.00649 2.20126 A45 2.10556 -0.00012 0.00000 -0.00467 -0.00467 2.10088 A46 1.90341 0.00005 0.00000 -0.00045 -0.00063 1.90278 A47 2.35358 0.00022 0.00000 0.00217 0.00226 2.35584 A48 2.02619 -0.00027 0.00000 -0.00174 -0.00166 2.02453 A49 1.88439 -0.00038 0.00000 -0.00059 -0.00066 1.88373 D1 0.56811 0.00041 0.00000 -0.01108 -0.01116 0.55695 D2 -2.96293 -0.00003 0.00000 -0.01813 -0.01819 -2.98112 D3 -1.16548 0.00057 0.00000 0.00100 0.00101 -1.16447 D4 2.73313 0.00046 0.00000 -0.00891 -0.00898 2.72415 D5 -0.79791 0.00003 0.00000 -0.01596 -0.01601 -0.81392 D6 0.99954 0.00063 0.00000 0.00318 0.00319 1.00273 D7 -1.53473 0.00024 0.00000 -0.01269 -0.01275 -1.54747 D8 1.21742 -0.00020 0.00000 -0.01974 -0.01977 1.19764 D9 3.01487 0.00040 0.00000 -0.00060 -0.00057 3.01429 D10 -0.00565 0.00012 0.00000 0.02606 0.02599 0.02035 D11 2.16391 0.00008 0.00000 0.01633 0.01637 2.18029 D12 -2.08981 -0.00020 0.00000 0.01875 0.01877 -2.07104 D13 -2.17874 0.00023 0.00000 0.03034 0.03026 -2.14848 D14 -0.00918 0.00018 0.00000 0.02062 0.02064 0.01146 D15 2.02028 -0.00010 0.00000 0.02303 0.02304 2.04332 D16 2.07432 0.00053 0.00000 0.03165 0.03156 2.10588 D17 -2.03931 0.00049 0.00000 0.02192 0.02194 -2.01737 D18 -0.00984 0.00021 0.00000 0.02434 0.02434 0.01449 D19 -0.60047 -0.00036 0.00000 -0.00047 -0.00057 -0.60104 D20 2.71518 -0.00046 0.00000 -0.00596 -0.00598 2.70920 D21 2.95055 0.00004 0.00000 0.00424 0.00414 2.95469 D22 -0.01698 -0.00006 0.00000 -0.00125 -0.00127 -0.01826 D23 1.19723 0.00029 0.00000 0.00269 0.00249 1.19972 D24 -1.77030 0.00019 0.00000 -0.00280 -0.00292 -1.77323 D25 -0.86392 0.00029 0.00000 -0.03316 -0.03322 -0.89714 D26 1.07977 0.00015 0.00000 -0.03928 -0.03942 1.04035 D27 -2.98086 0.00052 0.00000 -0.02152 -0.02158 -3.00244 D28 -2.97141 -0.00039 0.00000 -0.03568 -0.03562 -3.00703 D29 -1.02772 -0.00053 0.00000 -0.04180 -0.04182 -1.06954 D30 1.19483 -0.00016 0.00000 -0.02405 -0.02398 1.17085 D31 1.19037 0.00021 0.00000 -0.02535 -0.02528 1.16509 D32 3.13406 0.00007 0.00000 -0.03147 -0.03148 3.10258 D33 -0.92657 0.00044 0.00000 -0.01371 -0.01364 -0.94021 D34 0.01761 -0.00035 0.00000 -0.00334 -0.00340 0.01422 D35 -2.95726 -0.00024 0.00000 -0.00199 -0.00195 -2.95921 D36 2.98587 -0.00026 0.00000 0.00219 0.00206 2.98794 D37 0.01099 -0.00015 0.00000 0.00355 0.00351 0.01451 D38 0.57181 0.00056 0.00000 0.01844 0.01850 0.59030 D39 -2.93668 0.00017 0.00000 -0.00110 -0.00104 -2.93771 D40 -1.19686 -0.00036 0.00000 -0.00143 -0.00126 -1.19813 D41 -2.73743 0.00045 0.00000 0.01733 0.01730 -2.72014 D42 0.03727 0.00006 0.00000 -0.00221 -0.00224 0.03503 D43 1.77708 -0.00047 0.00000 -0.00253 -0.00247 1.77462 D44 -0.55410 -0.00017 0.00000 -0.02836 -0.02826 -0.58236 D45 -2.72615 0.00040 0.00000 -0.01314 -0.01303 -2.73919 D46 1.54616 -0.00012 0.00000 -0.01784 -0.01776 1.52840 D47 2.93871 0.00014 0.00000 -0.01135 -0.01135 2.92735 D48 0.76665 0.00071 0.00000 0.00387 0.00387 0.77053 D49 -1.24422 0.00020 0.00000 -0.00082 -0.00086 -1.24508 D50 1.14655 -0.00017 0.00000 -0.01155 -0.01162 1.13493 D51 -1.02550 0.00040 0.00000 0.00366 0.00360 -1.02190 D52 -3.03637 -0.00012 0.00000 -0.00103 -0.00113 -3.03750 D53 1.04263 -0.00026 0.00000 -0.03708 -0.03702 1.00561 D54 2.98772 -0.00010 0.00000 -0.03775 -0.03781 2.94991 D55 -1.18325 -0.00028 0.00000 -0.04330 -0.04330 -1.22655 D56 -1.06646 -0.00002 0.00000 -0.03455 -0.03451 -1.10097 D57 0.87863 0.00014 0.00000 -0.03522 -0.03530 0.84333 D58 2.99085 -0.00004 0.00000 -0.04077 -0.04079 2.95006 D59 -3.12584 -0.00014 0.00000 -0.03210 -0.03205 3.12530 D60 -1.18075 0.00002 0.00000 -0.03277 -0.03284 -1.21358 D61 0.93147 -0.00016 0.00000 -0.03832 -0.03833 0.89314 D62 1.95762 -0.00020 0.00000 -0.02338 -0.02363 1.93399 D63 0.00957 -0.00043 0.00000 -0.01791 -0.01787 -0.00830 D64 -2.65221 -0.00029 0.00000 -0.01581 -0.01584 -2.66804 D65 -1.17735 -0.00017 0.00000 -0.02112 -0.02133 -1.19867 D66 -3.12540 -0.00040 0.00000 -0.01565 -0.01556 -3.14096 D67 0.49601 -0.00026 0.00000 -0.01355 -0.01353 0.48248 D68 -0.00279 0.00020 0.00000 -0.00133 -0.00142 -0.00421 D69 3.13357 0.00018 0.00000 -0.00311 -0.00323 3.13034 D70 -0.00482 0.00001 0.00000 0.04150 0.04150 0.03668 D71 -1.86354 -0.00002 0.00000 0.04526 0.04521 -1.81833 D72 1.78055 -0.00037 0.00000 0.04240 0.04232 1.82287 D73 1.84668 0.00052 0.00000 0.02499 0.02502 1.87170 D74 -0.01204 0.00048 0.00000 0.02874 0.02873 0.01669 D75 -2.65114 0.00013 0.00000 0.02589 0.02585 -2.62529 D76 -1.80244 0.00013 0.00000 0.01433 0.01436 -1.78808 D77 2.62202 0.00009 0.00000 0.01809 0.01808 2.64010 D78 -0.01708 -0.00026 0.00000 0.01524 0.01519 -0.00189 D79 -1.94179 -0.00032 0.00000 -0.03024 -0.02999 -1.97178 D80 1.19438 0.00005 0.00000 -0.03553 -0.03531 1.15907 D81 0.01076 -0.00037 0.00000 -0.03060 -0.03066 -0.01989 D82 -3.13626 0.00001 0.00000 -0.03588 -0.03598 3.11095 D83 2.68079 0.00004 0.00000 -0.02419 -0.02422 2.65657 D84 -0.46623 0.00042 0.00000 -0.02947 -0.02954 -0.49577 D85 -0.00474 0.00010 0.00000 0.01932 0.01938 0.01464 D86 3.14114 -0.00020 0.00000 0.02348 0.02355 -3.11850 Item Value Threshold Converged? Maximum Force 0.007390 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.140034 0.001800 NO RMS Displacement 0.027016 0.001200 NO Predicted change in Energy=-2.953156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.358544 -0.900962 -1.113600 2 6 0 1.741706 0.530041 -0.943136 3 6 0 2.366749 0.945792 0.231440 4 6 0 1.999818 0.324195 1.427249 5 6 0 1.042963 -0.687862 1.377797 6 6 0 0.980729 -1.592569 0.187713 7 1 0 0.520730 -0.993352 -1.856895 8 1 0 1.869000 1.107035 -1.874050 9 1 0 3.006093 1.840342 0.243120 10 1 0 2.336230 0.732443 2.391172 11 1 0 0.582279 -1.074457 2.300973 12 1 0 -0.043712 -2.044595 0.096869 13 1 0 1.688850 -2.447272 0.376156 14 1 0 2.243358 -1.429663 -1.567537 15 6 0 -1.004699 0.823800 -1.427462 16 6 0 -0.156242 1.366073 -0.330541 17 6 0 -0.542886 0.709449 0.853582 18 6 0 -1.613429 -0.255311 0.486264 19 8 0 -1.873425 -0.149211 -0.896351 20 1 0 0.244812 2.380252 -0.399422 21 1 0 -0.493811 1.121546 1.863679 22 8 0 -2.273917 -1.083094 1.092786 23 8 0 -1.095760 1.027993 -2.627348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491188 0.000000 3 C 2.497221 1.393971 0.000000 4 C 2.892776 2.393265 1.396775 0.000000 5 C 2.520330 2.712612 2.394864 1.393656 0.000000 6 C 1.521341 2.522574 2.892445 2.499796 1.496218 7 H 1.123813 2.155566 3.395469 3.835262 3.290788 8 H 2.207012 1.102600 2.169525 3.395368 3.805063 9 H 3.474170 2.173193 1.099598 2.171048 3.396055 10 H 3.988397 3.392939 2.170459 1.099540 2.171805 11 H 3.505994 3.800385 3.398339 2.174636 1.101789 12 H 2.177029 3.301224 3.843286 3.399573 2.159251 13 H 2.172452 3.256949 3.463145 2.980357 2.125083 14 H 1.126268 2.117067 2.982336 3.479090 3.265916 15 C 2.942488 2.804212 3.759455 4.174459 3.787813 16 C 2.836759 2.162504 2.618767 2.970510 2.928337 17 C 3.174691 2.912000 2.984778 2.634931 2.177659 18 C 3.436430 3.730535 4.165261 3.778470 2.835198 19 O 3.325350 3.678688 4.522170 4.541502 3.737274 20 H 3.537912 2.441229 2.637856 3.262536 3.634402 21 H 4.047956 3.636705 3.298166 2.654134 2.423162 22 O 4.253949 4.782511 5.137517 4.511889 3.352482 23 O 3.469280 3.337025 4.490923 5.149532 4.853811 6 7 8 9 10 6 C 0.000000 7 H 2.179697 0.000000 8 H 3.511090 2.495947 0.000000 9 H 3.986232 4.314732 2.512594 0.000000 10 H 3.478261 4.931581 4.307057 2.508044 0.000000 11 H 2.212029 4.159115 4.883173 4.313431 2.519795 12 H 1.123414 2.289302 4.180402 4.941198 4.317395 13 H 1.125817 2.909451 4.210579 4.487367 3.819683 14 H 2.168334 1.800429 2.582427 3.814862 4.511619 15 C 3.519880 2.411097 2.921953 4.462136 5.074655 16 C 3.211674 2.890490 2.559516 3.248751 3.744546 17 C 2.839731 3.373054 3.662682 3.774499 3.264051 18 C 2.933777 3.254187 4.422033 5.078471 4.494902 19 O 3.377080 2.714258 4.066914 5.391328 5.413532 20 H 4.082843 3.685317 2.536453 2.886008 3.857035 21 H 3.514193 4.398268 4.421957 3.923291 2.904959 22 O 3.416350 4.064323 5.546399 6.094827 5.122054 23 O 4.370779 2.700457 3.059984 5.071951 6.086990 11 12 13 14 15 11 H 0.000000 12 H 2.488194 0.000000 13 H 2.610372 1.800534 0.000000 14 H 4.225012 2.894664 2.262951 0.000000 15 C 4.474719 3.387444 4.605232 3.955704 0.000000 16 C 3.664215 3.439186 4.294809 3.886435 1.489018 17 C 2.557980 2.899404 3.895313 4.266236 2.330131 18 C 2.964002 2.411882 3.965080 4.524600 2.279776 19 O 4.136357 2.815460 4.426078 4.363250 1.408373 20 H 4.397844 4.461931 5.098211 4.458041 2.245147 21 H 2.484276 3.653581 4.439955 5.076810 3.343840 22 O 3.101234 2.624909 4.251831 5.253875 3.405702 23 O 5.614664 4.238981 5.371457 4.279366 1.220537 16 17 18 19 20 16 C 0.000000 17 C 1.408118 0.000000 18 C 2.327971 1.487194 0.000000 19 O 2.359014 2.360062 1.410843 0.000000 20 H 1.092771 2.232055 3.344202 3.336473 0.000000 21 H 2.233461 1.092030 2.246453 3.337053 2.692866 22 O 3.536782 2.503376 1.220384 2.233651 4.534914 23 O 2.504458 3.538927 3.407261 2.233142 2.930766 21 22 23 21 H 0.000000 22 O 2.936578 0.000000 23 O 4.532153 4.436681 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919218 0.717244 1.464462 2 6 0 -1.312838 1.373903 0.184812 3 6 0 -2.275088 0.781732 -0.631622 4 6 0 -2.322284 -0.613139 -0.687199 5 6 0 -1.417347 -1.334996 0.088874 6 6 0 -0.991178 -0.801753 1.420302 7 1 0 0.111326 1.045884 1.769307 8 1 0 -1.124606 2.458624 0.124196 9 1 0 -2.869225 1.386544 -1.331851 10 1 0 -2.943691 -1.118026 -1.440811 11 1 0 -1.284246 -2.418433 -0.060755 12 1 0 0.000418 -1.240078 1.714696 13 1 0 -1.736493 -1.163072 2.182810 14 1 0 -1.619978 1.095529 2.260901 15 6 0 1.448066 1.120904 -0.235908 16 6 0 0.301349 0.718451 -1.096284 17 6 0 0.275987 -0.689263 -1.118538 18 6 0 1.391489 -1.158099 -0.253902 19 8 0 2.083675 -0.037471 0.251618 20 1 0 -0.039282 1.378415 -1.897886 21 1 0 -0.088132 -1.313723 -1.937070 22 8 0 1.808132 -2.248927 0.100836 23 8 0 1.923228 2.186203 0.123356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182703 0.8860854 0.6792275 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8829631756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.013892 0.000149 0.010249 Ang= -1.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502395211465E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001237444 0.000690205 -0.000062979 2 6 0.000155130 -0.000372906 -0.000526210 3 6 0.000540028 -0.000327344 0.000677019 4 6 0.000126822 -0.000907907 0.000518480 5 6 -0.000921844 -0.002122515 -0.004298241 6 6 0.000194044 0.003708053 0.003784776 7 1 -0.000080917 0.000026361 -0.000032519 8 1 -0.000447945 -0.000128668 -0.000072618 9 1 -0.000197799 0.000054426 -0.000030382 10 1 0.000134867 -0.000095017 0.000037562 11 1 0.000615921 -0.000361557 0.000026048 12 1 -0.000150399 -0.000262897 0.000376989 13 1 0.000030591 0.000391730 0.000118789 14 1 -0.000022080 -0.000043942 -0.000137293 15 6 0.000388768 -0.000316995 -0.000042946 16 6 -0.000781526 0.001647726 -0.002379332 17 6 -0.000382536 -0.001097254 0.001526066 18 6 -0.000464357 -0.000033061 -0.000776371 19 8 -0.000014606 -0.001099515 0.000526275 20 1 0.000831633 -0.000250775 0.000046665 21 1 0.000248517 0.000128234 0.000304974 22 8 -0.000789835 0.000231136 0.000433358 23 8 -0.000249921 0.000542481 -0.000018111 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298241 RMS 0.001042375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004894417 RMS 0.000511681 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06554 -0.00205 0.00525 0.00729 0.00963 Eigenvalues --- 0.01083 0.01154 0.01371 0.01831 0.02020 Eigenvalues --- 0.02382 0.02430 0.02807 0.02904 0.03056 Eigenvalues --- 0.03453 0.03691 0.03774 0.03923 0.04062 Eigenvalues --- 0.04171 0.04454 0.04651 0.05175 0.05297 Eigenvalues --- 0.05701 0.06129 0.06198 0.07264 0.08182 Eigenvalues --- 0.08845 0.10253 0.10655 0.11192 0.12076 Eigenvalues --- 0.13326 0.14956 0.15284 0.16365 0.21696 Eigenvalues --- 0.23063 0.29069 0.30117 0.31636 0.33592 Eigenvalues --- 0.36890 0.39455 0.39591 0.40210 0.40232 Eigenvalues --- 0.40515 0.40604 0.40613 0.41053 0.41601 Eigenvalues --- 0.44897 0.45780 0.50004 0.52385 0.61840 Eigenvalues --- 0.68197 0.94790 0.96580 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 R5 1 -0.61569 -0.53118 -0.15295 0.12766 0.12346 D41 D20 R20 D64 D19 1 0.12268 -0.12263 0.12071 0.12001 -0.11677 RFO step: Lambda0=6.154871515D-09 Lambda=-2.06295407D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08934862 RMS(Int)= 0.00309682 Iteration 2 RMS(Cart)= 0.00407108 RMS(Int)= 0.00075874 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00075872 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81794 -0.00129 0.00000 -0.00231 -0.00230 2.81563 R2 2.87492 0.00055 0.00000 0.00106 0.00110 2.87602 R3 2.12370 0.00008 0.00000 0.00055 0.00055 2.12425 R4 2.12834 0.00006 0.00000 -0.00077 -0.00077 2.12756 R5 2.63422 0.00053 0.00000 -0.00364 -0.00331 2.63092 R6 2.08361 -0.00006 0.00000 -0.00050 -0.00050 2.08311 R7 4.08654 0.00019 0.00000 0.03271 0.03245 4.11899 R8 2.63952 0.00010 0.00000 -0.00225 -0.00174 2.63778 R9 2.07794 -0.00007 0.00000 0.00032 0.00032 2.07826 R10 2.63363 -0.00035 0.00000 0.00256 0.00271 2.63634 R11 2.07783 0.00004 0.00000 -0.00010 -0.00010 2.07773 R12 2.82744 -0.00489 0.00000 0.02379 0.02381 2.85126 R13 2.08208 -0.00011 0.00000 0.00144 0.00144 2.08352 R14 4.11518 0.00047 0.00000 -0.04356 -0.04364 4.07154 R15 2.12295 0.00021 0.00000 0.00206 0.00206 2.12500 R16 2.12749 -0.00026 0.00000 -0.00032 -0.00032 2.12717 R17 2.81384 0.00016 0.00000 -0.00607 -0.00592 2.80792 R18 2.66144 0.00090 0.00000 -0.00419 -0.00378 2.65766 R19 2.30648 0.00013 0.00000 0.00070 0.00070 2.30719 R20 2.66096 0.00186 0.00000 -0.00168 -0.00255 2.65841 R21 2.06504 0.00007 0.00000 0.00010 0.00010 2.06514 R22 2.81039 0.00074 0.00000 0.00208 0.00175 2.81214 R23 2.06364 0.00034 0.00000 0.00054 0.00054 2.06418 R24 2.66611 -0.00030 0.00000 0.00174 0.00184 2.66795 R25 2.30619 0.00049 0.00000 -0.00071 -0.00071 2.30548 A1 1.98481 -0.00044 0.00000 -0.00597 -0.00788 1.97693 A2 1.92416 0.00011 0.00000 0.00322 0.00392 1.92809 A3 1.86993 0.00015 0.00000 0.00319 0.00362 1.87354 A4 1.92115 0.00007 0.00000 -0.00671 -0.00658 1.91457 A5 1.90335 0.00022 0.00000 0.00834 0.00937 1.91272 A6 1.85513 -0.00009 0.00000 -0.00137 -0.00165 1.85348 A7 2.09180 -0.00063 0.00000 -0.00189 -0.00218 2.08962 A8 2.02120 0.00022 0.00000 0.01334 0.01353 2.03473 A9 1.74961 -0.00012 0.00000 -0.00866 -0.00947 1.74014 A10 2.09852 0.00040 0.00000 -0.00734 -0.00717 2.09135 A11 1.61034 0.00041 0.00000 0.00955 0.00901 1.61935 A12 1.70943 -0.00027 0.00000 -0.01230 -0.01116 1.69827 A13 2.06106 -0.00018 0.00000 0.00309 0.00250 2.06356 A14 2.10865 0.00003 0.00000 -0.00092 -0.00063 2.10801 A15 2.10097 0.00015 0.00000 -0.00104 -0.00082 2.10015 A16 2.06367 0.00003 0.00000 -0.00211 -0.00289 2.06077 A17 2.10009 0.00001 0.00000 0.00133 0.00165 2.10174 A18 2.10691 -0.00003 0.00000 0.00050 0.00089 2.10780 A19 2.08964 -0.00009 0.00000 0.00678 0.00647 2.09611 A20 2.10848 -0.00019 0.00000 0.00066 0.00092 2.10940 A21 1.61338 0.00045 0.00000 -0.00936 -0.00982 1.60355 A22 2.02294 0.00008 0.00000 -0.01085 -0.01069 2.01225 A23 1.73780 0.00003 0.00000 0.00874 0.00783 1.74562 A24 1.69346 0.00003 0.00000 0.01055 0.01160 1.70506 A25 1.97702 0.00112 0.00000 0.00294 0.00124 1.97827 A26 1.91794 0.00003 0.00000 0.00067 0.00088 1.91882 A27 1.90932 -0.00038 0.00000 0.00148 0.00229 1.91161 A28 1.92362 -0.00051 0.00000 -0.00281 -0.00240 1.92122 A29 1.87523 -0.00050 0.00000 -0.00047 0.00015 1.87538 A30 1.85629 0.00018 0.00000 -0.00212 -0.00238 1.85391 A31 1.90210 0.00022 0.00000 0.00097 0.00026 1.90235 A32 2.35434 -0.00032 0.00000 0.00281 0.00310 2.35744 A33 2.02672 0.00011 0.00000 -0.00366 -0.00336 2.02336 A34 1.72199 0.00062 0.00000 0.01707 0.01854 1.74054 A35 1.87437 -0.00018 0.00000 0.01182 0.00856 1.88293 A36 1.58963 -0.00043 0.00000 -0.04257 -0.04135 1.54828 A37 1.86837 -0.00039 0.00000 0.00344 0.00307 1.87144 A38 2.09518 0.00026 0.00000 0.00554 0.00552 2.10070 A39 2.19760 0.00019 0.00000 0.00099 0.00138 2.19897 A40 1.87725 -0.00038 0.00000 -0.00711 -0.01043 1.86682 A41 1.73901 0.00063 0.00000 -0.03462 -0.03304 1.70597 A42 1.55755 0.00004 0.00000 0.03214 0.03322 1.59076 A43 1.86760 -0.00011 0.00000 -0.00255 -0.00332 1.86428 A44 2.20126 0.00007 0.00000 0.00646 0.00703 2.20829 A45 2.10088 -0.00008 0.00000 -0.00192 -0.00158 2.09930 A46 1.90278 0.00011 0.00000 0.00003 -0.00154 1.90124 A47 2.35584 -0.00011 0.00000 -0.00319 -0.00263 2.35321 A48 2.02453 0.00000 0.00000 0.00343 0.00401 2.02853 A49 1.88373 0.00018 0.00000 -0.00007 -0.00104 1.88269 D1 0.55695 0.00018 0.00000 0.07799 0.07816 0.63511 D2 -2.98112 0.00024 0.00000 0.08723 0.08785 -2.89327 D3 -1.16447 -0.00007 0.00000 0.07245 0.07384 -1.09064 D4 2.72415 0.00003 0.00000 0.06720 0.06670 2.79085 D5 -0.81392 0.00010 0.00000 0.07644 0.07639 -0.73753 D6 1.00273 -0.00021 0.00000 0.06166 0.06238 1.06511 D7 -1.54747 0.00007 0.00000 0.06900 0.06880 -1.47868 D8 1.19764 0.00013 0.00000 0.07823 0.07848 1.27613 D9 3.01429 -0.00018 0.00000 0.06346 0.06447 3.07876 D10 0.02035 -0.00017 0.00000 -0.10735 -0.10707 -0.08672 D11 2.18029 -0.00001 0.00000 -0.10839 -0.10863 2.07165 D12 -2.07104 0.00001 0.00000 -0.10971 -0.10968 -2.18072 D13 -2.14848 -0.00004 0.00000 -0.10193 -0.10138 -2.24986 D14 0.01146 0.00011 0.00000 -0.10298 -0.10295 -0.09149 D15 2.04332 0.00013 0.00000 -0.10430 -0.10400 1.93932 D16 2.10588 -0.00010 0.00000 -0.10131 -0.10104 2.00483 D17 -2.01737 0.00006 0.00000 -0.10235 -0.10261 -2.11998 D18 0.01449 0.00007 0.00000 -0.10367 -0.10366 -0.08917 D19 -0.60104 0.00013 0.00000 -0.00371 -0.00363 -0.60466 D20 2.70920 0.00007 0.00000 -0.01118 -0.01072 2.69848 D21 2.95469 0.00012 0.00000 -0.01812 -0.01838 2.93631 D22 -0.01826 0.00006 0.00000 -0.02559 -0.02548 -0.04374 D23 1.19972 0.00012 0.00000 -0.00842 -0.00968 1.19005 D24 -1.77323 0.00007 0.00000 -0.01589 -0.01677 -1.79000 D25 -0.89714 -0.00008 0.00000 0.09563 0.09544 -0.80170 D26 1.04035 -0.00032 0.00000 0.10945 0.10885 1.14920 D27 -3.00244 -0.00034 0.00000 0.09610 0.09581 -2.90663 D28 -3.00703 0.00049 0.00000 0.09667 0.09708 -2.90995 D29 -1.06954 0.00025 0.00000 0.11049 0.11049 -0.95906 D30 1.17085 0.00023 0.00000 0.09714 0.09745 1.26831 D31 1.16509 0.00004 0.00000 0.10396 0.10419 1.26929 D32 3.10258 -0.00019 0.00000 0.11778 0.11760 -3.06300 D33 -0.94021 -0.00021 0.00000 0.10443 0.10457 -0.83564 D34 0.01422 -0.00008 0.00000 -0.03723 -0.03724 -0.02302 D35 -2.95921 -0.00015 0.00000 -0.03538 -0.03500 -2.99421 D36 2.98794 -0.00004 0.00000 -0.02979 -0.03016 2.95778 D37 0.01451 -0.00011 0.00000 -0.02793 -0.02792 -0.01341 D38 0.59030 0.00023 0.00000 -0.00326 -0.00338 0.58693 D39 -2.93771 -0.00034 0.00000 -0.01577 -0.01544 -2.95315 D40 -1.19813 -0.00006 0.00000 -0.00903 -0.00771 -1.20584 D41 -2.72014 0.00030 0.00000 -0.00504 -0.00555 -2.72569 D42 0.03503 -0.00027 0.00000 -0.01755 -0.01761 0.01742 D43 1.77462 0.00001 0.00000 -0.01081 -0.00988 1.76473 D44 -0.58236 -0.00018 0.00000 0.07870 0.07864 -0.50372 D45 -2.73919 -0.00064 0.00000 0.07783 0.07841 -2.66078 D46 1.52840 -0.00031 0.00000 0.08208 0.08240 1.61080 D47 2.92735 0.00042 0.00000 0.08837 0.08781 3.01517 D48 0.77053 -0.00004 0.00000 0.08749 0.08758 0.85811 D49 -1.24508 0.00030 0.00000 0.09175 0.09158 -1.15350 D50 1.13493 0.00035 0.00000 0.07465 0.07344 1.20837 D51 -1.02190 -0.00011 0.00000 0.07378 0.07321 -0.94869 D52 -3.03750 0.00023 0.00000 0.07803 0.07720 -2.96030 D53 1.00561 0.00020 0.00000 0.11011 0.11004 1.11565 D54 2.94991 0.00022 0.00000 0.09108 0.09059 3.04050 D55 -1.22655 0.00020 0.00000 0.09226 0.09182 -1.13473 D56 -1.10097 0.00019 0.00000 0.10393 0.10445 -0.99652 D57 0.84333 0.00021 0.00000 0.08489 0.08500 0.92833 D58 2.95006 0.00019 0.00000 0.08607 0.08623 3.03629 D59 3.12530 0.00009 0.00000 0.11051 0.11069 -3.04719 D60 -1.21358 0.00011 0.00000 0.09148 0.09124 -1.12234 D61 0.89314 0.00009 0.00000 0.09266 0.09247 0.98562 D62 1.93399 0.00002 0.00000 0.03000 0.02766 1.96165 D63 -0.00830 0.00009 0.00000 0.00958 0.01008 0.00177 D64 -2.66804 -0.00006 0.00000 -0.00862 -0.00870 -2.67675 D65 -1.19867 -0.00022 0.00000 0.01204 0.01008 -1.18859 D66 -3.14096 -0.00016 0.00000 -0.00837 -0.00750 3.13472 D67 0.48248 -0.00030 0.00000 -0.02657 -0.02628 0.45620 D68 -0.00421 0.00008 0.00000 0.04684 0.04618 0.04197 D69 3.13034 0.00028 0.00000 0.06104 0.06001 -3.09283 D70 0.03668 -0.00017 0.00000 -0.12725 -0.12721 -0.09054 D71 -1.81833 -0.00067 0.00000 -0.08426 -0.08470 -1.90303 D72 1.82287 -0.00040 0.00000 -0.08722 -0.08800 1.73487 D73 1.87170 0.00029 0.00000 -0.10193 -0.10151 1.77019 D74 0.01669 -0.00022 0.00000 -0.05893 -0.05900 -0.04230 D75 -2.62529 0.00006 0.00000 -0.06189 -0.06230 -2.68759 D76 -1.78808 0.00045 0.00000 -0.08067 -0.07986 -1.86793 D77 2.64010 -0.00005 0.00000 -0.03767 -0.03734 2.60276 D78 -0.00189 0.00023 0.00000 -0.04063 -0.04064 -0.04253 D79 -1.97178 0.00047 0.00000 0.11224 0.11439 -1.85738 D80 1.15907 0.00056 0.00000 0.14685 0.14869 1.30776 D81 -0.01989 0.00027 0.00000 0.08995 0.08945 0.06955 D82 3.11095 0.00036 0.00000 0.12456 0.12374 -3.04849 D83 2.65657 0.00006 0.00000 0.09560 0.09551 2.75208 D84 -0.49577 0.00015 0.00000 0.13021 0.12980 -0.36596 D85 0.01464 -0.00021 0.00000 -0.08371 -0.08305 -0.06841 D86 -3.11850 -0.00028 0.00000 -0.11090 -0.11012 3.05457 Item Value Threshold Converged? Maximum Force 0.004894 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.390092 0.001800 NO RMS Displacement 0.089169 0.001200 NO Predicted change in Energy=-8.464868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433978 -0.868013 -1.153841 2 6 0 1.781477 0.564338 -0.935614 3 6 0 2.367703 0.957389 0.264441 4 6 0 1.983469 0.299105 1.433816 5 6 0 1.012018 -0.697513 1.337280 6 6 0 0.937619 -1.564799 0.104878 7 1 0 0.666404 -0.966533 -1.969152 8 1 0 1.912541 1.183189 -1.838381 9 1 0 2.995972 1.858599 0.315286 10 1 0 2.315449 0.667810 2.414995 11 1 0 0.546643 -1.123155 2.241644 12 1 0 -0.115321 -1.928699 -0.048086 13 1 0 1.561965 -2.481147 0.298755 14 1 0 2.360603 -1.384554 -1.530816 15 6 0 -1.014800 0.695423 -1.401152 16 6 0 -0.173938 1.332359 -0.354674 17 6 0 -0.521584 0.743393 0.874660 18 6 0 -1.622461 -0.218135 0.595306 19 8 0 -1.852885 -0.258768 -0.796989 20 1 0 0.209720 2.345886 -0.495523 21 1 0 -0.424245 1.197091 1.863518 22 8 0 -2.342597 -0.924215 1.281798 23 8 0 -1.133751 0.821565 -2.609689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489969 0.000000 3 C 2.493082 1.392221 0.000000 4 C 2.891379 2.392769 1.395855 0.000000 5 C 2.532352 2.711159 2.393233 1.395093 0.000000 6 C 1.521925 2.515540 2.903796 2.516747 1.508819 7 H 1.124103 2.157581 3.403649 3.862213 3.335313 8 H 2.214734 1.102335 2.163334 3.390266 3.799053 9 H 3.468800 2.171373 1.099767 2.169860 3.393266 10 H 3.984010 3.394468 2.170593 1.099485 2.173594 11 H 3.518775 3.803605 3.399155 2.177126 1.102551 12 H 2.179008 3.255884 3.820024 3.400598 2.169320 13 H 2.174538 3.293452 3.531843 3.032462 2.135960 14 H 1.125859 2.118450 2.950880 3.430157 3.242943 15 C 2.915821 2.837795 3.779438 4.145327 3.680662 16 C 2.840017 2.179678 2.642696 2.986757 2.896477 17 C 3.245870 2.934833 2.960767 2.604869 2.154568 18 C 3.581016 3.813499 4.172857 3.738096 2.778634 19 O 3.361843 3.728982 4.518742 4.472731 3.599343 20 H 3.501619 2.416199 2.676258 3.325334 3.642132 21 H 4.101476 3.619493 3.226372 2.605400 2.435016 22 O 4.494220 4.913318 5.173236 4.498274 3.362724 23 O 3.401088 3.371535 4.532025 5.132247 4.742413 6 7 8 9 10 6 C 0.000000 7 H 2.175564 0.000000 8 H 3.504021 2.488225 0.000000 9 H 4.000093 4.315891 2.503654 0.000000 10 H 3.495655 4.960965 4.303389 2.507961 0.000000 11 H 2.216683 4.215410 4.881752 4.312879 2.523149 12 H 1.124502 2.286341 4.123254 4.914856 4.326347 13 H 1.125650 2.870450 4.256478 4.570562 3.868093 14 H 2.175515 1.799219 2.624625 3.785476 4.447883 15 C 3.344948 2.431290 2.999735 4.515023 5.065008 16 C 3.136921 2.932170 2.564572 3.282393 3.782822 17 C 2.837180 3.524547 3.671373 3.732263 3.229102 18 C 2.933945 3.517876 4.514729 5.071603 4.427561 19 O 3.210295 2.867353 4.164393 5.406645 5.343257 20 H 4.022906 3.654075 2.460637 2.942459 3.964990 21 H 3.546199 4.534330 4.377764 3.812152 2.844325 22 O 3.543347 4.429961 5.681801 6.097419 5.051343 23 O 4.165835 2.616896 3.163160 5.165804 6.096562 11 12 13 14 15 11 H 0.000000 12 H 2.515942 0.000000 13 H 2.578728 1.799662 0.000000 14 H 4.194071 2.936798 2.277645 0.000000 15 C 4.360653 3.086401 4.429447 3.966921 0.000000 16 C 3.645498 3.275963 4.240655 3.897284 1.485885 17 C 2.548285 2.855974 3.882074 4.315261 2.329138 18 C 2.869582 2.368851 3.917873 4.663231 2.278088 19 O 3.967139 2.523619 4.219102 4.422598 1.406371 20 H 4.431686 4.310212 5.075400 4.428805 2.245805 21 H 2.543451 3.676986 4.463512 5.093306 3.355368 22 O 3.050998 2.781787 4.316945 5.499345 3.403600 23 O 5.490090 3.893965 5.160798 4.271000 1.220910 16 17 18 19 20 16 C 0.000000 17 C 1.406771 0.000000 18 C 2.324804 1.488120 0.000000 19 O 2.355036 2.360318 1.411819 0.000000 20 H 1.092825 2.231634 3.334816 3.336082 0.000000 21 H 2.236365 1.092317 2.246541 3.352437 2.699392 22 O 3.531749 2.502551 1.220006 2.236961 4.512953 23 O 2.503446 3.538580 3.404674 2.229384 2.932263 21 22 23 21 H 0.000000 22 O 2.918631 0.000000 23 O 4.544667 4.433139 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061248 0.866814 1.372854 2 6 0 -1.494676 1.279991 0.008511 3 6 0 -2.352909 0.461423 -0.720642 4 6 0 -2.226825 -0.921340 -0.577531 5 6 0 -1.228153 -1.405554 0.267735 6 6 0 -0.845390 -0.633791 1.506447 7 1 0 -0.124258 1.412277 1.669718 8 1 0 -1.434453 2.355958 -0.223458 9 1 0 -3.004237 0.881918 -1.500669 10 1 0 -2.786710 -1.602372 -1.234489 11 1 0 -0.969645 -2.477279 0.281787 12 1 0 0.225505 -0.844599 1.777091 13 1 0 -1.468278 -1.029315 2.356540 14 1 0 -1.859752 1.198987 2.093694 15 6 0 1.328204 1.187953 -0.267085 16 6 0 0.249821 0.651460 -1.137210 17 6 0 0.324354 -0.751986 -1.075668 18 6 0 1.489795 -1.083725 -0.211839 19 8 0 2.034913 0.113172 0.301499 20 1 0 -0.123093 1.238434 -1.980219 21 1 0 -0.011729 -1.455069 -1.841095 22 8 0 2.055019 -2.115572 0.111005 23 8 0 1.717419 2.304098 0.038454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196943 0.8875961 0.6808261 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1753886968 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998008 0.043233 -0.000916 -0.045938 Ang= 7.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495525599482E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001038097 0.000715431 0.001162265 2 6 -0.000567959 0.000138461 -0.001409280 3 6 0.001701202 0.000436004 0.000976324 4 6 -0.000478715 -0.002925146 0.000222218 5 6 -0.000419506 -0.007049305 -0.009486057 6 6 0.002201882 0.006927247 0.010072153 7 1 0.000077171 0.000457108 -0.000193336 8 1 -0.000202333 -0.001207496 -0.000779565 9 1 -0.000179668 0.000047257 0.000025636 10 1 -0.000120203 -0.000084935 0.000087368 11 1 0.000711009 0.000167648 -0.000369453 12 1 0.000965542 -0.000048766 0.000524716 13 1 0.000154340 0.001102821 0.000121311 14 1 0.000162911 -0.000107575 0.000472165 15 6 -0.000407197 0.001271972 -0.001846688 16 6 0.003503251 0.003771653 -0.002491755 17 6 -0.002601988 -0.002115855 0.001574273 18 6 -0.001239390 0.000096063 -0.000789886 19 8 -0.003335332 -0.001442536 0.002710872 20 1 0.000261775 -0.000085709 0.000074034 21 1 -0.000137244 0.000769453 -0.000109153 22 8 0.000424512 -0.001137709 -0.000130423 23 8 0.000564036 0.000303913 -0.000417737 ------------------------------------------------------------------- Cartesian Forces: Max 0.010072153 RMS 0.002393312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012340026 RMS 0.001248440 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06586 0.00170 0.00501 0.00761 0.00997 Eigenvalues --- 0.01076 0.01114 0.01372 0.01834 0.02028 Eigenvalues --- 0.02384 0.02430 0.02779 0.02905 0.03060 Eigenvalues --- 0.03462 0.03717 0.03762 0.03902 0.04048 Eigenvalues --- 0.04174 0.04359 0.04648 0.05166 0.05310 Eigenvalues --- 0.05679 0.06114 0.06240 0.07260 0.08183 Eigenvalues --- 0.08937 0.10282 0.10650 0.11211 0.12139 Eigenvalues --- 0.13351 0.14964 0.15535 0.16432 0.21700 Eigenvalues --- 0.23192 0.29046 0.30724 0.31539 0.33997 Eigenvalues --- 0.36898 0.39523 0.39661 0.40219 0.40235 Eigenvalues --- 0.40518 0.40605 0.40622 0.41053 0.41613 Eigenvalues --- 0.44946 0.45831 0.50122 0.52631 0.62085 Eigenvalues --- 0.68421 0.94780 0.96588 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61798 -0.52383 -0.15456 0.13115 0.12617 D64 R5 D20 R20 D44 1 0.12612 0.12533 -0.12178 0.12140 -0.11734 RFO step: Lambda0=9.912313797D-06 Lambda=-1.55135365D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03869678 RMS(Int)= 0.00061046 Iteration 2 RMS(Cart)= 0.00080558 RMS(Int)= 0.00013229 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00013229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81563 -0.00208 0.00000 -0.00136 -0.00134 2.81430 R2 2.87602 0.00006 0.00000 -0.00028 -0.00023 2.87579 R3 2.12425 0.00005 0.00000 -0.00066 -0.00066 2.12359 R4 2.12756 0.00003 0.00000 0.00104 0.00104 2.12860 R5 2.63092 0.00091 0.00000 0.00527 0.00537 2.63628 R6 2.08311 -0.00006 0.00000 -0.00020 -0.00020 2.08291 R7 4.11899 0.00064 0.00000 -0.02543 -0.02551 4.09348 R8 2.63778 0.00051 0.00000 0.00172 0.00176 2.63955 R9 2.07826 -0.00006 0.00000 -0.00087 -0.00087 2.07739 R10 2.63634 -0.00136 0.00000 -0.00184 -0.00189 2.63445 R11 2.07773 0.00001 0.00000 0.00024 0.00024 2.07797 R12 2.85126 -0.01234 0.00000 -0.04140 -0.04139 2.80987 R13 2.08352 -0.00067 0.00000 -0.00045 -0.00045 2.08307 R14 4.07154 0.00239 0.00000 0.03870 0.03873 4.11027 R15 2.12500 -0.00096 0.00000 0.00102 0.00102 2.12603 R16 2.12717 -0.00079 0.00000 0.00067 0.00067 2.12784 R17 2.80792 0.00183 0.00000 0.00793 0.00797 2.81588 R18 2.65766 0.00353 0.00000 0.00749 0.00755 2.66521 R19 2.30719 0.00039 0.00000 -0.00074 -0.00074 2.30645 R20 2.65841 0.00366 0.00000 0.00736 0.00723 2.66564 R21 2.06514 0.00000 0.00000 -0.00009 -0.00009 2.06505 R22 2.81214 0.00159 0.00000 -0.00096 -0.00102 2.81112 R23 2.06418 0.00021 0.00000 0.00022 0.00022 2.06440 R24 2.66795 -0.00084 0.00000 -0.00555 -0.00555 2.66240 R25 2.30548 0.00033 0.00000 0.00115 0.00115 2.30662 A1 1.97693 -0.00024 0.00000 0.00440 0.00406 1.98098 A2 1.92809 -0.00017 0.00000 -0.00252 -0.00237 1.92572 A3 1.87354 0.00007 0.00000 -0.00212 -0.00212 1.87142 A4 1.91457 0.00062 0.00000 0.00789 0.00785 1.92241 A5 1.91272 -0.00039 0.00000 -0.01033 -0.01008 1.90264 A6 1.85348 0.00011 0.00000 0.00214 0.00211 1.85558 A7 2.08962 -0.00182 0.00000 -0.00478 -0.00484 2.08477 A8 2.03473 0.00067 0.00000 -0.01113 -0.01105 2.02368 A9 1.74014 -0.00014 0.00000 0.00263 0.00248 1.74262 A10 2.09135 0.00098 0.00000 0.01247 0.01242 2.10377 A11 1.61935 0.00096 0.00000 0.00679 0.00674 1.62609 A12 1.69827 -0.00040 0.00000 0.00008 0.00022 1.69848 A13 2.06356 -0.00124 0.00000 -0.00453 -0.00454 2.05902 A14 2.10801 0.00054 0.00000 0.00173 0.00173 2.10975 A15 2.10015 0.00072 0.00000 0.00279 0.00280 2.10295 A16 2.06077 0.00081 0.00000 0.00265 0.00249 2.06326 A17 2.10174 -0.00026 0.00000 -0.00135 -0.00128 2.10046 A18 2.10780 -0.00051 0.00000 -0.00175 -0.00167 2.10613 A19 2.09611 -0.00005 0.00000 -0.00218 -0.00225 2.09386 A20 2.10940 -0.00036 0.00000 -0.00696 -0.00692 2.10249 A21 1.60355 0.00032 0.00000 0.00709 0.00708 1.61063 A22 2.01225 0.00009 0.00000 0.00940 0.00946 2.02172 A23 1.74562 0.00064 0.00000 -0.00510 -0.00528 1.74035 A24 1.70506 -0.00014 0.00000 -0.00358 -0.00342 1.70164 A25 1.97827 0.00216 0.00000 0.00381 0.00350 1.98177 A26 1.91882 -0.00050 0.00000 0.00076 0.00082 1.91964 A27 1.91161 -0.00049 0.00000 -0.00755 -0.00744 1.90418 A28 1.92122 -0.00081 0.00000 0.00170 0.00171 1.92293 A29 1.87538 -0.00090 0.00000 0.00051 0.00069 1.87607 A30 1.85391 0.00043 0.00000 0.00045 0.00040 1.85431 A31 1.90235 0.00023 0.00000 0.00194 0.00180 1.90415 A32 2.35744 -0.00082 0.00000 -0.00531 -0.00524 2.35221 A33 2.02336 0.00059 0.00000 0.00338 0.00345 2.02681 A34 1.74054 0.00164 0.00000 0.00789 0.00812 1.74866 A35 1.88293 -0.00073 0.00000 -0.00392 -0.00440 1.87853 A36 1.54828 -0.00031 0.00000 0.01462 0.01478 1.56306 A37 1.87144 -0.00122 0.00000 -0.00753 -0.00760 1.86384 A38 2.10070 0.00000 0.00000 -0.00211 -0.00225 2.09845 A39 2.19897 0.00102 0.00000 0.00019 0.00024 2.19922 A40 1.86682 -0.00062 0.00000 0.00433 0.00371 1.87053 A41 1.70597 0.00074 0.00000 0.02085 0.02105 1.72702 A42 1.59076 -0.00001 0.00000 -0.01841 -0.01828 1.57249 A43 1.86428 0.00037 0.00000 0.00582 0.00560 1.86988 A44 2.20829 -0.00014 0.00000 -0.00976 -0.00966 2.19864 A45 2.09930 -0.00026 0.00000 0.00260 0.00271 2.10201 A46 1.90124 0.00057 0.00000 0.00226 0.00193 1.90317 A47 2.35321 0.00005 0.00000 0.00057 0.00068 2.35389 A48 2.02853 -0.00062 0.00000 -0.00252 -0.00241 2.02612 A49 1.88269 0.00011 0.00000 0.00089 0.00063 1.88332 D1 0.63511 -0.00017 0.00000 -0.03091 -0.03080 0.60431 D2 -2.89327 -0.00039 0.00000 -0.03755 -0.03734 -2.93061 D3 -1.09064 -0.00074 0.00000 -0.03926 -0.03896 -1.12960 D4 2.79085 0.00034 0.00000 -0.01926 -0.01930 2.77155 D5 -0.73753 0.00011 0.00000 -0.02589 -0.02584 -0.76337 D6 1.06511 -0.00023 0.00000 -0.02760 -0.02747 1.03764 D7 -1.47868 0.00042 0.00000 -0.01923 -0.01922 -1.49790 D8 1.27613 0.00020 0.00000 -0.02586 -0.02576 1.25037 D9 3.07876 -0.00015 0.00000 -0.02757 -0.02738 3.05138 D10 -0.08672 0.00018 0.00000 0.04509 0.04525 -0.04147 D11 2.07165 0.00031 0.00000 0.05065 0.05067 2.12232 D12 -2.18072 0.00025 0.00000 0.04724 0.04731 -2.13341 D13 -2.24986 0.00010 0.00000 0.03921 0.03937 -2.21050 D14 -0.09149 0.00023 0.00000 0.04477 0.04478 -0.04671 D15 1.93932 0.00017 0.00000 0.04136 0.04142 1.98074 D16 2.00483 -0.00016 0.00000 0.03805 0.03817 2.04301 D17 -2.11998 -0.00003 0.00000 0.04361 0.04359 -2.07639 D18 -0.08917 -0.00009 0.00000 0.04020 0.04023 -0.04894 D19 -0.60466 0.00045 0.00000 0.00183 0.00191 -0.60275 D20 2.69848 0.00026 0.00000 0.00162 0.00170 2.70018 D21 2.93631 0.00078 0.00000 0.01407 0.01418 2.95049 D22 -0.04374 0.00060 0.00000 0.01385 0.01397 -0.02977 D23 1.19005 0.00053 0.00000 0.00808 0.00792 1.19797 D24 -1.79000 0.00034 0.00000 0.00786 0.00771 -1.78229 D25 -0.80170 -0.00102 0.00000 -0.03958 -0.03955 -0.84125 D26 1.14920 -0.00190 0.00000 -0.04578 -0.04591 1.10329 D27 -2.90663 -0.00109 0.00000 -0.04073 -0.04084 -2.94747 D28 -2.90995 0.00066 0.00000 -0.03663 -0.03653 -2.94648 D29 -0.95906 -0.00023 0.00000 -0.04283 -0.04290 -1.00195 D30 1.26831 0.00059 0.00000 -0.03779 -0.03783 1.23048 D31 1.26929 -0.00046 0.00000 -0.05052 -0.05042 1.21887 D32 -3.06300 -0.00134 0.00000 -0.05672 -0.05678 -3.11978 D33 -0.83564 -0.00053 0.00000 -0.05168 -0.05171 -0.88735 D34 -0.02302 0.00032 0.00000 0.01453 0.01455 -0.00847 D35 -2.99421 0.00015 0.00000 0.01765 0.01768 -2.97653 D36 2.95778 0.00049 0.00000 0.01465 0.01466 2.97244 D37 -0.01341 0.00032 0.00000 0.01776 0.01779 0.00438 D38 0.58693 0.00056 0.00000 0.00806 0.00799 0.59491 D39 -2.95315 -0.00035 0.00000 0.01094 0.01096 -2.94219 D40 -1.20584 -0.00036 0.00000 0.01011 0.01027 -1.19557 D41 -2.72569 0.00076 0.00000 0.00498 0.00488 -2.72080 D42 0.01742 -0.00015 0.00000 0.00785 0.00786 0.02528 D43 1.76473 -0.00017 0.00000 0.00703 0.00717 1.77190 D44 -0.50372 -0.00078 0.00000 -0.03853 -0.03854 -0.54226 D45 -2.66078 -0.00107 0.00000 -0.04358 -0.04347 -2.70425 D46 1.61080 -0.00066 0.00000 -0.04528 -0.04522 1.56558 D47 3.01517 0.00018 0.00000 -0.03783 -0.03793 2.97724 D48 0.85811 -0.00011 0.00000 -0.04288 -0.04286 0.81525 D49 -1.15350 0.00030 0.00000 -0.04458 -0.04461 -1.19811 D50 1.20837 -0.00002 0.00000 -0.03381 -0.03396 1.17441 D51 -0.94869 -0.00031 0.00000 -0.03886 -0.03890 -0.98758 D52 -2.96030 0.00010 0.00000 -0.04056 -0.04064 -3.00094 D53 1.11565 0.00005 0.00000 -0.04453 -0.04452 1.07112 D54 3.04050 0.00056 0.00000 -0.02932 -0.02937 3.01112 D55 -1.13473 0.00037 0.00000 -0.02764 -0.02775 -1.16248 D56 -0.99652 -0.00006 0.00000 -0.04316 -0.04303 -1.03955 D57 0.92833 0.00045 0.00000 -0.02795 -0.02788 0.90045 D58 3.03629 0.00026 0.00000 -0.02627 -0.02626 3.01003 D59 -3.04719 -0.00028 0.00000 -0.05077 -0.05071 -3.09791 D60 -1.12234 0.00023 0.00000 -0.03556 -0.03556 -1.15791 D61 0.98562 0.00004 0.00000 -0.03388 -0.03394 0.95167 D62 1.96165 -0.00042 0.00000 -0.00575 -0.00613 1.95552 D63 0.00177 0.00009 0.00000 -0.00231 -0.00220 -0.00043 D64 -2.67675 0.00020 0.00000 0.01576 0.01568 -2.66106 D65 -1.18859 -0.00037 0.00000 -0.00372 -0.00403 -1.19262 D66 3.13472 0.00014 0.00000 -0.00029 -0.00010 3.13462 D67 0.45620 0.00025 0.00000 0.01779 0.01778 0.47399 D68 0.04197 -0.00046 0.00000 -0.02459 -0.02468 0.01729 D69 -3.09283 -0.00049 0.00000 -0.02614 -0.02629 -3.11913 D70 -0.09054 0.00003 0.00000 0.04986 0.04979 -0.04075 D71 -1.90303 -0.00070 0.00000 0.02268 0.02255 -1.88047 D72 1.73487 -0.00058 0.00000 0.02381 0.02366 1.75853 D73 1.77019 0.00106 0.00000 0.05391 0.05389 1.82408 D74 -0.04230 0.00034 0.00000 0.02673 0.02665 -0.01565 D75 -2.68759 0.00045 0.00000 0.02786 0.02776 -2.65983 D76 -1.86793 0.00054 0.00000 0.03355 0.03362 -1.83432 D77 2.60276 -0.00018 0.00000 0.00637 0.00638 2.60914 D78 -0.04253 -0.00007 0.00000 0.00750 0.00749 -0.03504 D79 -1.85738 -0.00027 0.00000 -0.05645 -0.05623 -1.91361 D80 1.30776 -0.00023 0.00000 -0.07431 -0.07408 1.23369 D81 0.06955 -0.00057 0.00000 -0.04251 -0.04264 0.02691 D82 -3.04849 -0.00053 0.00000 -0.06037 -0.06049 -3.10898 D83 2.75208 -0.00065 0.00000 -0.04786 -0.04797 2.70411 D84 -0.36596 -0.00061 0.00000 -0.06572 -0.06582 -0.43178 D85 -0.06841 0.00065 0.00000 0.04128 0.04133 -0.02708 D86 3.05457 0.00063 0.00000 0.05543 0.05545 3.11002 Item Value Threshold Converged? Maximum Force 0.012340 0.000450 NO RMS Force 0.001248 0.000300 NO Maximum Displacement 0.175290 0.001800 NO RMS Displacement 0.038715 0.001200 NO Predicted change in Energy=-8.599910D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405327 -0.877596 -1.131841 2 6 0 1.765031 0.554226 -0.935883 3 6 0 2.372349 0.952006 0.255391 4 6 0 1.996270 0.300072 1.432067 5 6 0 1.030114 -0.701632 1.350705 6 6 0 0.962830 -1.572740 0.147556 7 1 0 0.610980 -0.976290 -1.920573 8 1 0 1.890468 1.150096 -1.854641 9 1 0 3.007560 1.848428 0.292951 10 1 0 2.329164 0.680348 2.408653 11 1 0 0.569445 -1.109385 2.265370 12 1 0 -0.077587 -1.982197 0.022649 13 1 0 1.630224 -2.460162 0.334500 14 1 0 2.318675 -1.398724 -1.535591 15 6 0 -1.024665 0.751540 -1.419146 16 6 0 -0.166272 1.345232 -0.355619 17 6 0 -0.534299 0.726772 0.857578 18 6 0 -1.631040 -0.229117 0.547213 19 8 0 -1.884967 -0.203292 -0.838356 20 1 0 0.225184 2.359415 -0.466800 21 1 0 -0.449127 1.166802 1.853839 22 8 0 -2.324432 -0.987515 1.205950 23 8 0 -1.137253 0.914325 -2.623510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489262 0.000000 3 C 2.491383 1.395062 0.000000 4 C 2.882662 2.392750 1.396789 0.000000 5 C 2.516900 2.710308 2.394959 1.394090 0.000000 6 C 1.521803 2.518204 2.893564 2.495073 1.486918 7 H 1.123755 2.154977 3.399347 3.845558 3.309436 8 H 2.206657 1.102230 2.173403 3.396495 3.800440 9 H 3.468197 2.174596 1.099307 2.172027 3.395871 10 H 3.976904 3.394123 2.170760 1.099613 2.171786 11 H 3.506204 3.800664 3.397030 2.171818 1.102311 12 H 2.179914 3.278333 3.829608 3.390589 2.151878 13 H 2.169159 3.273924 3.492835 2.992913 2.117837 14 H 1.126407 2.116645 2.955744 3.434653 3.236824 15 C 2.939641 2.838112 3.792620 4.178432 3.742446 16 C 2.830796 2.166178 2.640560 2.994122 2.921050 17 C 3.208416 2.921163 2.976905 2.629808 2.175062 18 C 3.529769 3.787677 4.184176 3.770992 2.819682 19 O 3.371476 3.729052 4.544858 4.524621 3.679405 20 H 3.509025 2.418651 2.666961 3.314112 3.649828 21 H 4.066061 3.613903 3.249908 2.628513 2.435640 22 O 4.403232 4.867045 5.169629 4.514142 3.369816 23 O 3.449748 3.376537 4.539470 5.161780 4.806576 6 7 8 9 10 6 C 0.000000 7 H 2.180987 0.000000 8 H 3.504731 2.482530 0.000000 9 H 3.988289 4.315358 2.519466 0.000000 10 H 3.472151 4.943562 4.311472 2.510145 0.000000 11 H 2.203312 4.188264 4.881070 4.310858 2.514018 12 H 1.125044 2.293923 4.148339 4.925939 4.309827 13 H 1.126002 2.885496 4.230133 4.523574 3.827980 14 H 2.168313 1.800801 2.604157 3.789739 4.458667 15 C 3.436127 2.431493 2.974308 4.515892 5.089724 16 C 3.169009 2.905627 2.552513 3.278270 3.782918 17 C 2.834304 3.454012 3.662626 3.757882 3.256901 18 C 2.948424 3.416853 4.480195 5.088953 4.469373 19 O 3.310189 2.828156 4.137439 5.424594 5.392846 20 H 4.047641 3.659128 2.482282 2.929154 3.938811 21 H 3.522799 4.467981 4.384838 3.853527 2.874606 22 O 3.502682 4.288579 5.630451 6.107887 5.087654 23 O 4.274885 2.669243 3.132705 5.153422 6.115018 11 12 13 14 15 11 H 0.000000 12 H 2.492037 0.000000 13 H 2.584203 1.800645 0.000000 14 H 4.194142 2.917298 2.257843 0.000000 15 C 4.424917 3.232498 4.520922 3.976823 0.000000 16 C 3.665516 3.350035 4.264350 3.885433 1.490101 17 C 2.563513 2.871272 3.887842 4.287709 2.329066 18 C 2.927297 2.400348 3.957101 4.615875 2.279462 19 O 4.059342 2.678143 4.338850 4.425585 1.410369 20 H 4.428978 4.379592 5.083753 4.432677 2.248188 21 H 2.527425 3.661624 4.448253 5.072562 3.349047 22 O 3.084113 2.727252 4.308993 5.407734 3.406587 23 O 5.559619 4.063850 5.272182 4.298511 1.220519 16 17 18 19 20 16 C 0.000000 17 C 1.410597 0.000000 18 C 2.332215 1.487579 0.000000 19 O 2.363235 2.359134 1.408881 0.000000 20 H 1.092779 2.235244 3.342797 3.340398 0.000000 21 H 2.234625 1.092436 2.247839 3.344653 2.694882 22 O 3.540885 2.502943 1.220613 2.233231 4.527757 23 O 2.504359 3.537895 3.406577 2.234931 2.931879 21 22 23 21 H 0.000000 22 O 2.928756 0.000000 23 O 4.536949 4.437471 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.007773 0.806131 1.409694 2 6 0 -1.416516 1.332525 0.077876 3 6 0 -2.328275 0.612056 -0.694016 4 6 0 -2.283189 -0.782524 -0.629724 5 6 0 -1.325030 -1.373819 0.192340 6 6 0 -0.926526 -0.712563 1.463111 7 1 0 -0.027800 1.257445 1.724011 8 1 0 -1.290453 2.417303 -0.071369 9 1 0 -2.955416 1.115906 -1.443219 10 1 0 -2.872266 -1.390378 -1.331615 11 1 0 -1.128676 -2.456834 0.132232 12 1 0 0.111132 -1.032015 1.757967 13 1 0 -1.613865 -1.090141 2.271122 14 1 0 -1.772991 1.159199 2.157075 15 6 0 1.397887 1.156409 -0.243059 16 6 0 0.278155 0.691932 -1.109583 17 6 0 0.305318 -0.718260 -1.089496 18 6 0 1.451272 -1.122398 -0.231386 19 8 0 2.073306 0.033929 0.279425 20 1 0 -0.074670 1.315984 -1.934349 21 1 0 -0.051185 -1.378318 -1.883628 22 8 0 1.943587 -2.188449 0.101865 23 8 0 1.833637 2.247635 0.087113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206928 0.8806809 0.6752916 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5795650527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999542 -0.020219 0.001885 0.022415 Ang= -3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503358733200E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235816 -0.000405605 -0.000428475 2 6 -0.000093916 0.000690425 0.000194101 3 6 -0.000006467 -0.000671958 -0.000338211 4 6 0.000162174 0.000592678 0.000290985 5 6 -0.000375400 0.001416206 0.001602459 6 6 -0.000640148 -0.001326810 -0.001431041 7 1 -0.000203054 0.000079730 0.000142302 8 1 0.000206193 -0.000110017 0.000021701 9 1 -0.000228399 0.000116224 0.000028835 10 1 0.000136966 -0.000076356 -0.000001455 11 1 0.000072016 -0.000003334 0.000168750 12 1 0.000512466 -0.000120410 -0.000031593 13 1 0.000072783 -0.000087302 0.000092285 14 1 -0.000030121 0.000050830 -0.000227168 15 6 0.000068804 0.000401174 0.000513945 16 6 -0.001010969 -0.001040021 -0.000171311 17 6 0.000116160 0.000305302 -0.000066514 18 6 0.000205661 -0.000042933 0.000244806 19 8 0.000337165 0.000802313 -0.001008128 20 1 0.000293848 -0.000225052 0.000093212 21 1 -0.000006574 -0.000009665 0.000004160 22 8 0.000202890 -0.000119390 0.000091548 23 8 -0.000027893 -0.000216029 0.000214808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001602459 RMS 0.000486707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082290 RMS 0.000239037 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06717 0.00157 0.00488 0.00712 0.01043 Eigenvalues --- 0.01084 0.01201 0.01409 0.01849 0.02023 Eigenvalues --- 0.02386 0.02431 0.02777 0.03036 0.03055 Eigenvalues --- 0.03468 0.03719 0.03811 0.03858 0.04061 Eigenvalues --- 0.04176 0.04360 0.04655 0.05139 0.05324 Eigenvalues --- 0.05672 0.06112 0.06229 0.07271 0.08204 Eigenvalues --- 0.08914 0.10299 0.10645 0.11208 0.12145 Eigenvalues --- 0.13268 0.14920 0.15550 0.16388 0.21790 Eigenvalues --- 0.23280 0.29147 0.31055 0.31666 0.34026 Eigenvalues --- 0.36925 0.39520 0.39648 0.40220 0.40234 Eigenvalues --- 0.40522 0.40602 0.40640 0.41063 0.41609 Eigenvalues --- 0.44948 0.45836 0.50059 0.52550 0.62097 Eigenvalues --- 0.68346 0.94791 0.96592 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D64 D38 1 -0.62514 -0.51183 -0.15577 0.13174 0.12802 D41 D20 R5 D19 R20 1 0.12530 -0.12412 0.12336 -0.12108 0.12102 RFO step: Lambda0=2.124603161D-07 Lambda=-2.37685342D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03726818 RMS(Int)= 0.00053598 Iteration 2 RMS(Cart)= 0.00069566 RMS(Int)= 0.00013131 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00013131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81430 0.00047 0.00000 0.00222 0.00222 2.81651 R2 2.87579 0.00026 0.00000 0.00109 0.00106 2.87685 R3 2.12359 0.00004 0.00000 0.00027 0.00027 2.12386 R4 2.12860 0.00003 0.00000 -0.00035 -0.00035 2.12825 R5 2.63628 -0.00018 0.00000 -0.00115 -0.00107 2.63521 R6 2.08291 -0.00005 0.00000 0.00022 0.00022 2.08313 R7 4.09348 -0.00003 0.00000 0.00298 0.00297 4.09645 R8 2.63955 -0.00004 0.00000 -0.00002 0.00011 2.63966 R9 2.07739 -0.00004 0.00000 0.00048 0.00048 2.07787 R10 2.63445 0.00022 0.00000 -0.00058 -0.00053 2.63392 R11 2.07797 0.00001 0.00000 -0.00024 -0.00024 2.07772 R12 2.80987 0.00208 0.00000 0.01300 0.01297 2.82284 R13 2.08307 0.00011 0.00000 -0.00072 -0.00072 2.08234 R14 4.11027 -0.00010 0.00000 0.00033 0.00028 4.11055 R15 2.12603 -0.00043 0.00000 -0.00247 -0.00247 2.12355 R16 2.12784 0.00013 0.00000 0.00030 0.00030 2.12814 R17 2.81588 -0.00077 0.00000 -0.00702 -0.00701 2.80887 R18 2.66521 -0.00082 0.00000 -0.00610 -0.00604 2.65917 R19 2.30645 -0.00024 0.00000 0.00009 0.00009 2.30654 R20 2.66564 -0.00034 0.00000 -0.00178 -0.00194 2.66370 R21 2.06505 -0.00011 0.00000 0.00008 0.00008 2.06513 R22 2.81112 -0.00024 0.00000 0.00043 0.00039 2.81151 R23 2.06440 0.00000 0.00000 -0.00029 -0.00029 2.06412 R24 2.66240 0.00058 0.00000 0.00461 0.00464 2.66704 R25 2.30662 0.00001 0.00000 -0.00025 -0.00025 2.30637 A1 1.98098 -0.00009 0.00000 0.00009 -0.00032 1.98066 A2 1.92572 0.00008 0.00000 0.00060 0.00071 1.92644 A3 1.87142 -0.00007 0.00000 -0.00055 -0.00042 1.87101 A4 1.92241 -0.00006 0.00000 -0.00314 -0.00305 1.91936 A5 1.90264 0.00016 0.00000 0.00368 0.00383 1.90647 A6 1.85558 0.00000 0.00000 -0.00057 -0.00063 1.85495 A7 2.08477 0.00015 0.00000 0.00334 0.00326 2.08803 A8 2.02368 -0.00011 0.00000 -0.00274 -0.00270 2.02099 A9 1.74262 0.00023 0.00000 0.00018 0.00004 1.74266 A10 2.10377 -0.00006 0.00000 -0.00072 -0.00066 2.10311 A11 1.62609 -0.00022 0.00000 -0.00334 -0.00341 1.62268 A12 1.69848 0.00007 0.00000 0.00362 0.00378 1.70226 A13 2.05902 0.00047 0.00000 0.00523 0.00509 2.06411 A14 2.10975 -0.00024 0.00000 -0.00387 -0.00381 2.10593 A15 2.10295 -0.00025 0.00000 -0.00266 -0.00262 2.10033 A16 2.06326 -0.00030 0.00000 -0.00334 -0.00349 2.05977 A17 2.10046 0.00013 0.00000 0.00128 0.00134 2.10180 A18 2.10613 0.00017 0.00000 0.00298 0.00304 2.10918 A19 2.09386 -0.00005 0.00000 -0.00735 -0.00746 2.08640 A20 2.10249 0.00002 0.00000 0.00296 0.00300 2.10549 A21 1.61063 -0.00006 0.00000 0.01073 0.01064 1.62127 A22 2.02172 0.00002 0.00000 0.00098 0.00103 2.02274 A23 1.74035 0.00002 0.00000 -0.00041 -0.00051 1.73984 A24 1.70164 0.00009 0.00000 -0.00165 -0.00150 1.70014 A25 1.98177 -0.00025 0.00000 -0.00042 -0.00086 1.98091 A26 1.91964 0.00000 0.00000 0.00287 0.00293 1.92257 A27 1.90418 0.00016 0.00000 0.00182 0.00202 1.90620 A28 1.92293 0.00018 0.00000 -0.00110 -0.00093 1.92199 A29 1.87607 0.00004 0.00000 -0.00326 -0.00315 1.87292 A30 1.85431 -0.00011 0.00000 0.00000 -0.00008 1.85423 A31 1.90415 0.00007 0.00000 0.00005 -0.00003 1.90412 A32 2.35221 0.00015 0.00000 0.00209 0.00213 2.35433 A33 2.02681 -0.00023 0.00000 -0.00212 -0.00208 2.02473 A34 1.74866 -0.00013 0.00000 -0.01051 -0.01023 1.73843 A35 1.87853 0.00011 0.00000 -0.00472 -0.00521 1.87332 A36 1.56306 -0.00007 0.00000 0.00889 0.00908 1.57214 A37 1.86384 0.00035 0.00000 0.00480 0.00476 1.86860 A38 2.09845 -0.00013 0.00000 0.00399 0.00399 2.10244 A39 2.19922 -0.00019 0.00000 -0.00623 -0.00617 2.19305 A40 1.87053 0.00009 0.00000 0.00733 0.00683 1.87736 A41 1.72702 0.00008 0.00000 0.01101 0.01127 1.73829 A42 1.57249 -0.00018 0.00000 -0.01617 -0.01597 1.55652 A43 1.86988 -0.00020 0.00000 -0.00354 -0.00361 1.86627 A44 2.19864 0.00007 0.00000 0.00187 0.00194 2.20058 A45 2.10201 0.00017 0.00000 0.00186 0.00190 2.10391 A46 1.90317 -0.00020 0.00000 -0.00075 -0.00091 1.90226 A47 2.35389 -0.00006 0.00000 0.00034 0.00040 2.35429 A48 2.02612 0.00026 0.00000 0.00045 0.00051 2.02663 A49 1.88332 -0.00002 0.00000 0.00020 0.00013 1.88345 D1 0.60431 0.00000 0.00000 -0.03592 -0.03593 0.56838 D2 -2.93061 -0.00009 0.00000 -0.03645 -0.03638 -2.96699 D3 -1.12960 0.00008 0.00000 -0.03299 -0.03280 -1.16241 D4 2.77155 -0.00009 0.00000 -0.03953 -0.03963 2.73191 D5 -0.76337 -0.00018 0.00000 -0.04005 -0.04009 -0.80346 D6 1.03764 -0.00001 0.00000 -0.03659 -0.03651 1.00112 D7 -1.49790 -0.00009 0.00000 -0.04020 -0.04024 -1.53814 D8 1.25037 -0.00018 0.00000 -0.04072 -0.04070 1.20967 D9 3.05138 -0.00001 0.00000 -0.03726 -0.03712 3.01426 D10 -0.04147 0.00006 0.00000 0.05317 0.05314 0.01167 D11 2.12232 0.00011 0.00000 0.05364 0.05354 2.17586 D12 -2.13341 0.00006 0.00000 0.05631 0.05628 -2.07713 D13 -2.21050 0.00008 0.00000 0.05475 0.05480 -2.15570 D14 -0.04671 0.00013 0.00000 0.05522 0.05520 0.00849 D15 1.98074 0.00008 0.00000 0.05788 0.05794 2.03869 D16 2.04301 0.00002 0.00000 0.05508 0.05507 2.09807 D17 -2.07639 0.00007 0.00000 0.05555 0.05548 -2.02092 D18 -0.04894 0.00003 0.00000 0.05821 0.05821 0.00928 D19 -0.60275 -0.00024 0.00000 -0.00201 -0.00199 -0.60474 D20 2.70018 -0.00006 0.00000 0.00726 0.00733 2.70751 D21 2.95049 -0.00014 0.00000 -0.00106 -0.00111 2.94938 D22 -0.02977 0.00004 0.00000 0.00821 0.00821 -0.02156 D23 1.19797 -0.00007 0.00000 -0.00315 -0.00336 1.19461 D24 -1.78229 0.00010 0.00000 0.00612 0.00596 -1.77632 D25 -0.84125 -0.00014 0.00000 -0.03536 -0.03541 -0.87665 D26 1.10329 0.00023 0.00000 -0.03592 -0.03598 1.06731 D27 -2.94747 0.00002 0.00000 -0.04022 -0.04027 -2.98774 D28 -2.94648 -0.00028 0.00000 -0.03804 -0.03797 -2.98445 D29 -1.00195 0.00008 0.00000 -0.03861 -0.03854 -1.04049 D30 1.23048 -0.00012 0.00000 -0.04290 -0.04284 1.18764 D31 1.21887 -0.00019 0.00000 -0.03722 -0.03720 1.18167 D32 -3.11978 0.00018 0.00000 -0.03778 -0.03778 3.12563 D33 -0.88735 -0.00003 0.00000 -0.04207 -0.04207 -0.92942 D34 -0.00847 0.00002 0.00000 0.01414 0.01412 0.00565 D35 -2.97653 0.00000 0.00000 0.00792 0.00797 -2.96856 D36 2.97244 -0.00015 0.00000 0.00479 0.00471 2.97715 D37 0.00438 -0.00018 0.00000 -0.00143 -0.00144 0.00294 D38 0.59491 0.00001 0.00000 0.00665 0.00660 0.60151 D39 -2.94219 -0.00004 0.00000 -0.00305 -0.00302 -2.94521 D40 -1.19557 0.00003 0.00000 0.00194 0.00215 -1.19342 D41 -2.72080 0.00003 0.00000 0.01271 0.01260 -2.70820 D42 0.02528 -0.00002 0.00000 0.00301 0.00298 0.02826 D43 1.77190 0.00006 0.00000 0.00800 0.00816 1.78006 D44 -0.54226 -0.00008 0.00000 -0.04301 -0.04302 -0.58527 D45 -2.70425 -0.00003 0.00000 -0.04563 -0.04553 -2.74978 D46 1.56558 -0.00002 0.00000 -0.04324 -0.04320 1.52238 D47 2.97724 -0.00004 0.00000 -0.03429 -0.03439 2.94285 D48 0.81525 0.00001 0.00000 -0.03692 -0.03690 0.77835 D49 -1.19811 0.00003 0.00000 -0.03453 -0.03458 -1.23268 D50 1.17441 -0.00016 0.00000 -0.03246 -0.03269 1.14172 D51 -0.98758 -0.00011 0.00000 -0.03508 -0.03520 -1.02278 D52 -3.00094 -0.00009 0.00000 -0.03269 -0.03288 -3.03381 D53 1.07112 -0.00004 0.00000 -0.04299 -0.04306 1.02806 D54 3.01112 -0.00021 0.00000 -0.04040 -0.04047 2.97065 D55 -1.16248 -0.00006 0.00000 -0.04043 -0.04050 -1.20299 D56 -1.03955 0.00002 0.00000 -0.03780 -0.03774 -1.07729 D57 0.90045 -0.00014 0.00000 -0.03520 -0.03515 0.86531 D58 3.01003 0.00000 0.00000 -0.03523 -0.03518 2.97485 D59 -3.09791 -0.00003 0.00000 -0.03828 -0.03829 -3.13620 D60 -1.15791 -0.00019 0.00000 -0.03569 -0.03570 -1.19361 D61 0.95167 -0.00005 0.00000 -0.03572 -0.03573 0.91594 D62 1.95552 0.00010 0.00000 -0.01968 -0.02008 1.93543 D63 -0.00043 -0.00008 0.00000 -0.01187 -0.01181 -0.01224 D64 -2.66106 -0.00010 0.00000 -0.01458 -0.01461 -2.67568 D65 -1.19262 0.00017 0.00000 -0.01382 -0.01414 -1.20676 D66 3.13462 -0.00001 0.00000 -0.00600 -0.00587 3.12875 D67 0.47399 -0.00003 0.00000 -0.00871 -0.00868 0.46531 D68 0.01729 0.00001 0.00000 -0.00603 -0.00618 0.01111 D69 -3.11913 -0.00005 0.00000 -0.01068 -0.01088 -3.13000 D70 -0.04075 0.00011 0.00000 0.04953 0.04953 0.00879 D71 -1.88047 0.00007 0.00000 0.03564 0.03557 -1.84490 D72 1.75853 -0.00002 0.00000 0.03496 0.03484 1.79337 D73 1.82408 0.00016 0.00000 0.03778 0.03787 1.86195 D74 -0.01565 0.00012 0.00000 0.02388 0.02391 0.00826 D75 -2.65983 0.00003 0.00000 0.02321 0.02318 -2.63666 D76 -1.83432 0.00021 0.00000 0.04462 0.04473 -1.78958 D77 2.60914 0.00017 0.00000 0.03073 0.03077 2.63991 D78 -0.03504 0.00008 0.00000 0.03005 0.03004 -0.00500 D79 -1.91361 -0.00020 0.00000 -0.03987 -0.03943 -1.95304 D80 1.23369 -0.00017 0.00000 -0.04715 -0.04681 1.18688 D81 0.02691 -0.00013 0.00000 -0.02862 -0.02865 -0.00173 D82 -3.10898 -0.00010 0.00000 -0.03591 -0.03602 3.13818 D83 2.70411 -0.00007 0.00000 -0.02786 -0.02782 2.67629 D84 -0.43178 -0.00004 0.00000 -0.03515 -0.03520 -0.46698 D85 -0.02708 0.00007 0.00000 0.02098 0.02113 -0.00594 D86 3.11002 0.00005 0.00000 0.02673 0.02696 3.13697 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.160818 0.001800 NO RMS Displacement 0.037265 0.001200 NO Predicted change in Energy=-1.312477D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.373805 -0.891821 -1.120264 2 6 0 1.752518 0.538271 -0.939127 3 6 0 2.373186 0.942919 0.242247 4 6 0 2.002214 0.314369 1.433250 5 6 0 1.035807 -0.688078 1.371052 6 6 0 0.979746 -1.584030 0.177103 7 1 0 0.543776 -0.984603 -1.872321 8 1 0 1.878238 1.122236 -1.865597 9 1 0 3.012225 1.837502 0.261984 10 1 0 2.343150 0.709499 2.400980 11 1 0 0.577077 -1.083689 2.291543 12 1 0 -0.045046 -2.034696 0.079730 13 1 0 1.684076 -2.441684 0.368390 14 1 0 2.264069 -1.418219 -1.566040 15 6 0 -1.017901 0.801718 -1.428069 16 6 0 -0.164696 1.357116 -0.345051 17 6 0 -0.543577 0.714203 0.850775 18 6 0 -1.624050 -0.247333 0.502161 19 8 0 -1.879227 -0.168800 -0.883693 20 1 0 0.241402 2.368653 -0.423372 21 1 0 -0.478916 1.135912 1.856292 22 8 0 -2.299386 -1.048256 1.128274 23 8 0 -1.124509 0.999426 -2.627789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490435 0.000000 3 C 2.494287 1.394494 0.000000 4 C 2.893134 2.395966 1.396848 0.000000 5 C 2.522381 2.711925 2.392266 1.393812 0.000000 6 C 1.522365 2.519386 2.886414 2.495449 1.493783 7 H 1.123899 2.156630 3.396097 3.839423 3.293856 8 H 2.205991 1.102346 2.172586 3.398589 3.803001 9 H 3.470480 2.171988 1.099563 2.170696 3.393349 10 H 3.987858 3.396246 2.171524 1.099484 2.173274 11 H 3.508848 3.801269 3.395992 2.173074 1.101928 12 H 2.181579 3.299919 3.839329 3.397263 2.156185 13 H 2.171274 3.254906 3.456345 2.971695 2.121490 14 H 1.126224 2.117204 2.976034 3.473639 3.266227 15 C 2.946706 2.825543 3.782772 4.188765 3.777868 16 C 2.832959 2.167750 2.637673 2.990848 2.927291 17 C 3.184441 2.916635 2.988331 2.642006 2.175209 18 C 3.469116 3.754424 4.178774 3.785793 2.832678 19 O 3.340800 3.700351 4.537254 4.546126 3.721686 20 H 3.521177 2.428945 2.649578 3.281399 3.632442 21 H 4.050205 3.626409 3.282815 2.647622 2.420079 22 O 4.309609 4.817587 5.155846 4.522556 3.363358 23 O 3.477215 3.367719 4.524839 5.170854 4.848233 6 7 8 9 10 6 C 0.000000 7 H 2.179340 0.000000 8 H 3.507675 2.493913 0.000000 9 H 3.980585 4.314252 2.514783 0.000000 10 H 3.473438 4.936480 4.311632 2.509055 0.000000 11 H 2.209828 4.165176 4.882718 4.310732 2.519229 12 H 1.123735 2.293450 4.177264 4.937007 4.315354 13 H 1.126162 2.905883 4.210691 4.481822 3.807329 14 H 2.171526 1.800344 2.586988 3.808034 4.502298 15 C 3.501281 2.413946 2.946487 4.491219 5.095762 16 C 3.198864 2.884117 2.557499 3.269875 3.774836 17 C 2.838349 3.388736 3.662015 3.775209 3.276637 18 C 2.944856 3.298666 4.443874 5.089132 4.501080 19 O 3.361829 2.741142 4.092609 5.409632 5.421158 20 H 4.065639 3.665407 2.512528 2.903324 3.891928 21 H 3.513610 4.409653 4.405544 3.901553 2.905610 22 O 3.456080 4.134149 5.579143 6.106657 5.124707 23 O 4.355405 2.700051 3.100405 5.115245 6.115328 11 12 13 14 15 11 H 0.000000 12 H 2.486677 0.000000 13 H 2.601560 1.799674 0.000000 14 H 4.223600 2.901830 2.264043 0.000000 15 C 4.464776 3.356360 4.587766 3.964654 0.000000 16 C 3.668703 3.420401 4.284604 3.884867 1.486390 17 C 2.562049 2.898188 3.892911 4.274470 2.329329 18 C 2.957421 2.422059 3.971998 4.556961 2.278972 19 O 4.117350 2.788185 4.408043 4.381044 1.407172 20 H 4.404782 4.441244 5.084047 4.442664 2.247342 21 H 2.496236 3.660215 4.437520 5.075422 3.345029 22 O 3.102980 2.674801 4.288011 5.312374 3.405803 23 O 5.606655 4.207350 5.357842 4.295902 1.220566 16 17 18 19 20 16 C 0.000000 17 C 1.409570 0.000000 18 C 2.328463 1.487786 0.000000 19 O 2.357578 2.360516 1.411337 0.000000 20 H 1.092821 2.230885 3.343637 3.338807 0.000000 21 H 2.234632 1.092283 2.249082 3.342254 2.689866 22 O 3.537429 2.503225 1.220481 2.235618 4.531940 23 O 2.502014 3.538254 3.405955 2.230744 2.932567 21 22 23 21 H 0.000000 22 O 2.935082 0.000000 23 O 4.532373 4.436366 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.947942 0.752119 1.446126 2 6 0 -1.347220 1.366934 0.148445 3 6 0 -2.297550 0.733124 -0.651412 4 6 0 -2.319910 -0.663401 -0.671475 5 6 0 -1.393397 -1.344406 0.116254 6 6 0 -0.981940 -0.769803 1.432279 7 1 0 0.072602 1.110525 1.751383 8 1 0 -1.173823 2.451807 0.058164 9 1 0 -2.900876 1.308638 -1.368224 10 1 0 -2.938340 -1.199862 -1.405383 11 1 0 -1.246019 -2.430006 -0.002061 12 1 0 0.017458 -1.182226 1.738696 13 1 0 -1.720960 -1.131072 2.201418 14 1 0 -1.663175 1.132069 2.228725 15 6 0 1.441687 1.127438 -0.236696 16 6 0 0.302347 0.711006 -1.095673 17 6 0 0.285850 -0.698429 -1.106193 18 6 0 1.409773 -1.151301 -0.242937 19 8 0 2.081330 -0.019928 0.267824 20 1 0 -0.047783 1.358164 -1.903667 21 1 0 -0.081182 -1.331461 -1.917144 22 8 0 1.849286 -2.237108 0.099736 23 8 0 1.915873 2.198754 0.105665 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203738 0.8805227 0.6753045 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5305251693 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999722 -0.015510 -0.000084 0.017779 Ang= -2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503731699577E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047232 0.000130088 0.000647128 2 6 -0.000008942 -0.000601229 -0.000006348 3 6 0.000025824 0.000661230 -0.000151017 4 6 -0.000294393 -0.000085038 -0.000464217 5 6 -0.000127603 -0.001949455 -0.002580606 6 6 0.000093484 0.001691228 0.002189111 7 1 0.000029547 0.000164181 -0.000046295 8 1 -0.000033656 0.000048550 0.000093697 9 1 0.000010147 0.000055853 0.000045025 10 1 -0.000032072 0.000010069 -0.000042453 11 1 0.000089880 -0.000122447 -0.000051320 12 1 -0.000086936 0.000151717 -0.000172018 13 1 0.000019138 0.000256457 0.000040480 14 1 -0.000099246 -0.000151169 0.000120661 15 6 0.000173293 0.000182783 -0.001587773 16 6 0.001163314 0.001592425 0.001218161 17 6 0.000140229 -0.000779330 0.000324066 18 6 -0.000307856 -0.000221800 -0.000419438 19 8 -0.000992382 -0.001731936 0.001973640 20 1 0.000334090 -0.000120102 -0.000330462 21 1 -0.000126238 0.000106226 0.000067124 22 8 -0.000162198 0.000259065 -0.000242549 23 8 0.000145343 0.000452633 -0.000624597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002580606 RMS 0.000740963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002920983 RMS 0.000365152 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 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 --- -0.06726 0.00095 0.00425 0.00722 0.01041 Eigenvalues --- 0.01073 0.01266 0.01372 0.01847 0.01995 Eigenvalues --- 0.02392 0.02480 0.02815 0.02976 0.03061 Eigenvalues --- 0.03465 0.03697 0.03801 0.03877 0.04058 Eigenvalues --- 0.04118 0.04435 0.04643 0.05163 0.05473 Eigenvalues --- 0.05767 0.06127 0.06349 0.07236 0.08155 Eigenvalues --- 0.08826 0.10284 0.10660 0.11194 0.12133 Eigenvalues --- 0.13269 0.14791 0.15387 0.16384 0.22128 Eigenvalues --- 0.23255 0.29165 0.31379 0.31914 0.34434 Eigenvalues --- 0.36982 0.39529 0.39627 0.40227 0.40233 Eigenvalues --- 0.40527 0.40595 0.40667 0.41074 0.41612 Eigenvalues --- 0.45046 0.45864 0.49981 0.52483 0.62139 Eigenvalues --- 0.68250 0.94831 0.96615 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61156 -0.52767 -0.14717 0.13600 0.13386 D44 D20 R20 R5 D19 1 -0.12695 -0.12306 0.12252 0.12153 -0.11988 RFO step: Lambda0=2.711353176D-07 Lambda=-1.25031772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00676443 RMS(Int)= 0.00004607 Iteration 2 RMS(Cart)= 0.00005395 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81651 -0.00043 0.00000 -0.00225 -0.00226 2.81425 R2 2.87685 -0.00029 0.00000 -0.00045 -0.00047 2.87639 R3 2.12386 0.00000 0.00000 0.00024 0.00024 2.12410 R4 2.12825 -0.00006 0.00000 -0.00009 -0.00009 2.12817 R5 2.63521 -0.00034 0.00000 -0.00191 -0.00190 2.63331 R6 2.08313 -0.00006 0.00000 0.00000 0.00000 2.08313 R7 4.09645 -0.00035 0.00000 0.00867 0.00866 4.10511 R8 2.63966 -0.00009 0.00000 0.00010 0.00011 2.63977 R9 2.07787 0.00005 0.00000 -0.00017 -0.00017 2.07770 R10 2.63392 0.00009 0.00000 0.00169 0.00169 2.63562 R11 2.07772 -0.00004 0.00000 -0.00007 -0.00007 2.07766 R12 2.82284 -0.00292 0.00000 -0.01214 -0.01214 2.81070 R13 2.08234 -0.00004 0.00000 0.00077 0.00077 2.08311 R14 4.11055 -0.00023 0.00000 -0.01474 -0.01473 4.09582 R15 2.12355 0.00003 0.00000 0.00071 0.00071 2.12426 R16 2.12814 -0.00018 0.00000 0.00025 0.00025 2.12839 R17 2.80887 0.00146 0.00000 0.00495 0.00495 2.81382 R18 2.65917 0.00204 0.00000 0.00985 0.00985 2.66902 R19 2.30654 0.00067 0.00000 -0.00007 -0.00007 2.30646 R20 2.66370 0.00059 0.00000 0.00033 0.00032 2.66402 R21 2.06513 0.00004 0.00000 -0.00055 -0.00055 2.06458 R22 2.81151 0.00048 0.00000 0.00136 0.00136 2.81287 R23 2.06412 0.00010 0.00000 0.00089 0.00089 2.06501 R24 2.66704 -0.00083 0.00000 -0.00609 -0.00609 2.66095 R25 2.30637 -0.00020 0.00000 0.00035 0.00035 2.30672 A1 1.98066 0.00007 0.00000 0.00080 0.00078 1.98144 A2 1.92644 -0.00011 0.00000 -0.00353 -0.00352 1.92292 A3 1.87101 0.00009 0.00000 0.00383 0.00384 1.87485 A4 1.91936 0.00006 0.00000 0.00222 0.00223 1.92160 A5 1.90647 -0.00013 0.00000 -0.00279 -0.00279 1.90368 A6 1.85495 0.00002 0.00000 -0.00062 -0.00062 1.85433 A7 2.08803 -0.00008 0.00000 0.00425 0.00423 2.09227 A8 2.02099 0.00021 0.00000 -0.00003 -0.00004 2.02095 A9 1.74266 -0.00018 0.00000 -0.00262 -0.00261 1.74005 A10 2.10311 -0.00009 0.00000 -0.00123 -0.00124 2.10187 A11 1.62268 0.00008 0.00000 -0.00720 -0.00719 1.61549 A12 1.70226 -0.00002 0.00000 0.00245 0.00245 1.70472 A13 2.06411 -0.00054 0.00000 -0.00399 -0.00399 2.06012 A14 2.10593 0.00030 0.00000 0.00258 0.00259 2.10852 A15 2.10033 0.00026 0.00000 0.00164 0.00164 2.10197 A16 2.05977 0.00035 0.00000 0.00167 0.00166 2.06143 A17 2.10180 -0.00017 0.00000 -0.00021 -0.00020 2.10160 A18 2.10918 -0.00016 0.00000 -0.00120 -0.00120 2.10798 A19 2.08640 0.00006 0.00000 0.00031 0.00029 2.08669 A20 2.10549 0.00001 0.00000 -0.00192 -0.00191 2.10358 A21 1.62127 -0.00015 0.00000 -0.00190 -0.00191 1.61936 A22 2.02274 -0.00006 0.00000 -0.00140 -0.00142 2.02132 A23 1.73984 0.00021 0.00000 0.00870 0.00871 1.74855 A24 1.70014 -0.00008 0.00000 0.00104 0.00104 1.70117 A25 1.98091 0.00030 0.00000 -0.00057 -0.00058 1.98033 A26 1.92257 -0.00009 0.00000 -0.00114 -0.00114 1.92143 A27 1.90620 -0.00019 0.00000 -0.00233 -0.00233 1.90387 A28 1.92199 -0.00008 0.00000 0.00329 0.00330 1.92529 A29 1.87292 -0.00010 0.00000 -0.00120 -0.00120 1.87172 A30 1.85423 0.00015 0.00000 0.00207 0.00207 1.85630 A31 1.90412 -0.00041 0.00000 -0.00283 -0.00288 1.90124 A32 2.35433 -0.00024 0.00000 -0.00127 -0.00127 2.35307 A33 2.02473 0.00065 0.00000 0.00410 0.00410 2.02883 A34 1.73843 0.00014 0.00000 -0.00151 -0.00148 1.73694 A35 1.87332 -0.00002 0.00000 0.00035 0.00033 1.87366 A36 1.57214 -0.00022 0.00000 -0.00658 -0.00658 1.56556 A37 1.86860 -0.00036 0.00000 -0.00069 -0.00070 1.86789 A38 2.10244 0.00003 0.00000 -0.00499 -0.00502 2.09742 A39 2.19305 0.00041 0.00000 0.00959 0.00960 2.20265 A40 1.87736 -0.00025 0.00000 -0.00135 -0.00134 1.87602 A41 1.73829 -0.00006 0.00000 -0.00194 -0.00196 1.73633 A42 1.55652 0.00027 0.00000 0.00833 0.00833 1.56486 A43 1.86627 0.00032 0.00000 0.00109 0.00108 1.86735 A44 2.20058 -0.00011 0.00000 -0.00373 -0.00374 2.19684 A45 2.10391 -0.00022 0.00000 -0.00033 -0.00032 2.10358 A46 1.90226 0.00039 0.00000 0.00208 0.00204 1.90430 A47 2.35429 0.00005 0.00000 -0.00167 -0.00166 2.35263 A48 2.02663 -0.00044 0.00000 -0.00040 -0.00039 2.02624 A49 1.88345 0.00006 0.00000 0.00017 0.00012 1.88356 D1 0.56838 -0.00003 0.00000 -0.01151 -0.01152 0.55686 D2 -2.96699 0.00007 0.00000 -0.00396 -0.00396 -2.97094 D3 -1.16241 0.00001 0.00000 -0.00256 -0.00256 -1.16496 D4 2.73191 0.00002 0.00000 -0.01072 -0.01073 2.72118 D5 -0.80346 0.00012 0.00000 -0.00317 -0.00317 -0.80662 D6 1.00112 0.00005 0.00000 -0.00177 -0.00176 0.99936 D7 -1.53814 0.00004 0.00000 -0.01115 -0.01116 -1.54930 D8 1.20967 0.00013 0.00000 -0.00360 -0.00359 1.20608 D9 3.01426 0.00007 0.00000 -0.00220 -0.00219 3.01206 D10 0.01167 -0.00001 0.00000 0.01271 0.01271 0.02438 D11 2.17586 0.00003 0.00000 0.01573 0.01573 2.19159 D12 -2.07713 0.00005 0.00000 0.01623 0.01623 -2.06090 D13 -2.15570 0.00004 0.00000 0.01504 0.01504 -2.14066 D14 0.00849 0.00008 0.00000 0.01806 0.01806 0.02655 D15 2.03869 0.00010 0.00000 0.01856 0.01856 2.05725 D16 2.09807 0.00006 0.00000 0.01614 0.01614 2.11421 D17 -2.02092 0.00010 0.00000 0.01917 0.01916 -2.00176 D18 0.00928 0.00012 0.00000 0.01966 0.01966 0.02894 D19 -0.60474 0.00037 0.00000 0.00784 0.00784 -0.59690 D20 2.70751 0.00021 0.00000 0.00616 0.00617 2.71367 D21 2.94938 0.00019 0.00000 -0.00043 -0.00043 2.94895 D22 -0.02156 0.00004 0.00000 -0.00211 -0.00211 -0.02367 D23 1.19461 0.00019 0.00000 0.00128 0.00126 1.19587 D24 -1.77632 0.00003 0.00000 -0.00040 -0.00042 -1.77674 D25 -0.87665 -0.00007 0.00000 -0.00355 -0.00353 -0.88018 D26 1.06731 -0.00041 0.00000 -0.00480 -0.00479 1.06251 D27 -2.98774 -0.00007 0.00000 0.00300 0.00301 -2.98473 D28 -2.98445 0.00002 0.00000 -0.00581 -0.00581 -2.99027 D29 -1.04049 -0.00032 0.00000 -0.00706 -0.00708 -1.04757 D30 1.18764 0.00002 0.00000 0.00073 0.00073 1.18838 D31 1.18167 0.00010 0.00000 -0.00356 -0.00355 1.17811 D32 3.12563 -0.00024 0.00000 -0.00481 -0.00482 3.12081 D33 -0.92942 0.00011 0.00000 0.00298 0.00299 -0.92643 D34 0.00565 -0.00002 0.00000 -0.00223 -0.00223 0.00342 D35 -2.96856 -0.00010 0.00000 -0.00387 -0.00386 -2.97243 D36 2.97715 0.00014 0.00000 -0.00045 -0.00046 2.97670 D37 0.00294 0.00005 0.00000 -0.00209 -0.00209 0.00085 D38 0.60151 -0.00006 0.00000 0.00315 0.00315 0.60466 D39 -2.94521 -0.00004 0.00000 -0.00565 -0.00565 -2.95087 D40 -1.19342 -0.00023 0.00000 -0.00590 -0.00591 -1.19932 D41 -2.70820 0.00003 0.00000 0.00489 0.00490 -2.70331 D42 0.02826 0.00004 0.00000 -0.00391 -0.00391 0.02435 D43 1.78006 -0.00015 0.00000 -0.00416 -0.00416 1.77589 D44 -0.58527 0.00020 0.00000 -0.00800 -0.00800 -0.59327 D45 -2.74978 0.00016 0.00000 -0.00862 -0.00862 -2.75839 D46 1.52238 0.00008 0.00000 -0.01211 -0.01211 1.51027 D47 2.94285 0.00016 0.00000 0.00053 0.00053 2.94338 D48 0.77835 0.00013 0.00000 -0.00008 -0.00008 0.77827 D49 -1.23268 0.00005 0.00000 -0.00357 -0.00357 -1.23626 D50 1.14172 0.00016 0.00000 -0.00494 -0.00494 1.13678 D51 -1.02278 0.00013 0.00000 -0.00555 -0.00555 -1.02834 D52 -3.03381 0.00004 0.00000 -0.00905 -0.00905 -3.04286 D53 1.02806 -0.00002 0.00000 -0.00074 -0.00075 1.02731 D54 2.97065 0.00024 0.00000 -0.00075 -0.00077 2.96988 D55 -1.20299 0.00006 0.00000 0.00032 0.00031 -1.20267 D56 -1.07729 -0.00008 0.00000 -0.00201 -0.00201 -1.07929 D57 0.86531 0.00017 0.00000 -0.00202 -0.00202 0.86328 D58 2.97485 -0.00001 0.00000 -0.00095 -0.00095 2.97391 D59 -3.13620 -0.00005 0.00000 -0.00289 -0.00290 -3.13910 D60 -1.19361 0.00021 0.00000 -0.00290 -0.00292 -1.19653 D61 0.91594 0.00002 0.00000 -0.00183 -0.00184 0.91410 D62 1.93543 0.00001 0.00000 -0.01265 -0.01265 1.92279 D63 -0.01224 0.00009 0.00000 -0.01223 -0.01221 -0.02445 D64 -2.67568 -0.00016 0.00000 -0.02250 -0.02244 -2.69812 D65 -1.20676 -0.00003 0.00000 -0.02265 -0.02267 -1.22943 D66 3.12875 0.00005 0.00000 -0.02223 -0.02223 3.10652 D67 0.46531 -0.00020 0.00000 -0.03250 -0.03246 0.43285 D68 0.01111 -0.00003 0.00000 0.01701 0.01700 0.02811 D69 -3.13000 0.00000 0.00000 0.02489 0.02492 -3.10508 D70 0.00879 -0.00013 0.00000 0.00227 0.00226 0.01105 D71 -1.84490 -0.00010 0.00000 0.00455 0.00456 -1.84034 D72 1.79337 -0.00003 0.00000 0.01043 0.01042 1.80379 D73 1.86195 -0.00013 0.00000 0.00043 0.00043 1.86238 D74 0.00826 -0.00010 0.00000 0.00271 0.00274 0.01100 D75 -2.63666 -0.00003 0.00000 0.00859 0.00859 -2.62806 D76 -1.78958 -0.00001 0.00000 0.00603 0.00605 -1.78353 D77 2.63991 0.00002 0.00000 0.00831 0.00835 2.64827 D78 -0.00500 0.00009 0.00000 0.01419 0.01421 0.00921 D79 -1.95304 0.00028 0.00000 0.00955 0.00957 -1.94347 D80 1.18688 0.00028 0.00000 0.01686 0.01686 1.20373 D81 -0.00173 0.00008 0.00000 0.00764 0.00766 0.00593 D82 3.13818 0.00008 0.00000 0.01495 0.01495 -3.13005 D83 2.67629 0.00004 0.00000 0.00096 0.00098 2.67727 D84 -0.46698 0.00004 0.00000 0.00827 0.00827 -0.45871 D85 -0.00594 -0.00003 0.00000 -0.01532 -0.01533 -0.02127 D86 3.13697 -0.00003 0.00000 -0.02108 -0.02108 3.11589 Item Value Threshold Converged? Maximum Force 0.002921 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.040444 0.001800 NO RMS Displacement 0.006766 0.001200 NO Predicted change in Energy=-6.310291D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.372587 -0.893422 -1.118780 2 6 0 1.757094 0.534218 -0.940383 3 6 0 2.372578 0.945025 0.240391 4 6 0 1.996680 0.316433 1.429896 5 6 0 1.030989 -0.687829 1.365778 6 6 0 0.982507 -1.584512 0.180095 7 1 0 0.538870 -0.979681 -1.867717 8 1 0 1.883985 1.116270 -1.867898 9 1 0 3.010268 1.840439 0.261043 10 1 0 2.334177 0.711375 2.398866 11 1 0 0.574370 -1.085163 2.287062 12 1 0 -0.037970 -2.045393 0.080892 13 1 0 1.696539 -2.433624 0.374276 14 1 0 2.256516 -1.427015 -1.568476 15 6 0 -1.016885 0.805358 -1.427829 16 6 0 -0.161695 1.357856 -0.341300 17 6 0 -0.542350 0.711731 0.852432 18 6 0 -1.621851 -0.250929 0.500843 19 8 0 -1.869928 -0.179921 -0.883427 20 1 0 0.250981 2.365881 -0.426158 21 1 0 -0.483293 1.136694 1.857437 22 8 0 -2.305050 -1.044005 1.128770 23 8 0 -1.135141 1.020828 -2.623353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489238 0.000000 3 C 2.495439 1.393488 0.000000 4 C 2.889461 2.392290 1.396907 0.000000 5 C 2.516344 2.709060 2.394279 1.394709 0.000000 6 C 1.522118 2.518824 2.886952 2.490811 1.487358 7 H 1.124025 2.153116 3.392801 3.831367 3.283725 8 H 2.204897 1.102347 2.170928 3.395273 3.799873 9 H 3.472738 2.172575 1.099473 2.171675 3.395604 10 H 3.984201 3.393375 2.171424 1.099448 2.173325 11 H 3.503380 3.799688 3.397658 2.173056 1.102333 12 H 2.180807 3.304490 3.844318 3.396739 2.153274 13 H 2.169419 3.246549 3.448220 2.960951 2.115144 14 H 1.126179 2.119047 2.985305 3.478126 3.264684 15 C 2.948041 2.829502 3.780334 4.181771 3.771954 16 C 2.833152 2.172333 2.632742 2.979979 2.919149 17 C 3.182637 2.921153 2.987612 2.633704 2.167415 18 C 3.464482 3.756442 4.177751 3.778731 2.824279 19 O 3.328419 3.697097 4.530709 4.533044 3.705700 20 H 3.515791 2.426478 2.638995 3.269960 3.625547 21 H 4.052596 3.634571 3.287487 2.646863 2.421500 22 O 4.312675 4.824230 5.160005 4.521763 3.363359 23 O 3.495253 3.381449 4.528893 5.170425 4.850237 6 7 8 9 10 6 C 0.000000 7 H 2.180865 0.000000 8 H 3.507301 2.490450 0.000000 9 H 3.981037 4.311903 2.515020 0.000000 10 H 3.467139 4.928136 4.309511 2.510413 0.000000 11 H 2.203459 4.156269 4.881095 4.312482 2.517334 12 H 1.124112 2.294682 4.181843 4.942055 4.312755 13 H 1.126294 2.912161 4.202883 4.472842 3.794280 14 H 2.169195 1.799989 2.587804 3.819887 4.507609 15 C 3.506347 2.408368 2.950487 4.487945 5.087440 16 C 3.199778 2.878336 2.563918 3.264514 3.762422 17 C 2.837245 3.380698 3.667553 3.774231 3.265864 18 C 2.943468 3.287836 4.446465 5.088011 4.492069 19 O 3.352662 2.722269 4.091596 5.404441 5.407620 20 H 4.063038 3.654279 2.511344 2.891713 3.880446 21 H 3.516676 4.404615 4.413904 3.904958 2.900376 22 O 3.464125 4.131701 5.585232 6.109466 5.120247 23 O 4.373963 2.715757 3.113671 5.116241 6.111842 11 12 13 14 15 11 H 0.000000 12 H 2.482778 0.000000 13 H 2.595449 1.801476 0.000000 14 H 4.220385 2.892658 2.258566 0.000000 15 C 4.461679 3.370652 4.593610 3.964647 0.000000 16 C 3.663116 3.431568 4.282569 3.887057 1.489010 17 C 2.556180 2.907131 3.890310 4.274188 2.330996 18 C 2.951256 2.430049 3.973900 4.550493 2.280680 19 O 4.104395 2.786748 4.402349 4.364868 1.412384 20 H 4.401801 4.449712 5.075980 4.439946 2.246344 21 H 2.497975 3.671527 4.438311 5.080949 3.344769 22 O 3.103932 2.690813 4.302674 5.313164 3.408183 23 O 5.609795 4.233018 5.379352 4.313704 1.220528 16 17 18 19 20 16 C 0.000000 17 C 1.409741 0.000000 18 C 2.330117 1.488507 0.000000 19 O 2.361508 2.360236 1.408115 0.000000 20 H 1.092528 2.236152 3.348809 3.344915 0.000000 21 H 2.233110 1.092757 2.249925 3.341941 2.695341 22 O 3.538927 2.503215 1.220665 2.232691 4.536344 23 O 2.503788 3.539495 3.408057 2.238091 2.925435 21 22 23 21 H 0.000000 22 O 2.933463 0.000000 23 O 4.529438 4.439668 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950993 0.742117 1.449322 2 6 0 -1.353426 1.364982 0.157844 3 6 0 -2.296402 0.735551 -0.652356 4 6 0 -2.311921 -0.661023 -0.678603 5 6 0 -1.386098 -1.343463 0.110282 6 6 0 -0.987394 -0.779410 1.427519 7 1 0 0.071222 1.099768 1.750309 8 1 0 -1.181978 2.450760 0.075002 9 1 0 -2.898139 1.312777 -1.368990 10 1 0 -2.925534 -1.197030 -1.416818 11 1 0 -1.239499 -2.429236 -0.011143 12 1 0 0.008279 -1.194043 1.744287 13 1 0 -1.737345 -1.140719 2.186180 14 1 0 -1.660909 1.115921 2.239618 15 6 0 1.439461 1.131837 -0.231390 16 6 0 0.299122 0.714128 -1.092957 17 6 0 0.286608 -0.695495 -1.106220 18 6 0 1.409525 -1.148628 -0.240552 19 8 0 2.071502 -0.021615 0.283296 20 1 0 -0.054655 1.370132 -1.891780 21 1 0 -0.072716 -1.324956 -1.924011 22 8 0 1.856751 -2.235469 0.089276 23 8 0 1.921795 2.203715 0.097429 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195812 0.8809328 0.6754396 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5560642828 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001633 0.000566 -0.000552 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503757363797E-01 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007518 -0.000424096 -0.000246713 2 6 -0.000160134 0.000349933 -0.001021453 3 6 0.000244773 -0.000134003 0.000886879 4 6 0.000287689 0.000114142 0.000328324 5 6 0.000340087 0.000935369 0.001701898 6 6 -0.000328348 -0.000872978 -0.001500832 7 1 -0.000042480 -0.000157604 0.000022606 8 1 -0.000085330 0.000061305 -0.000015432 9 1 -0.000023800 -0.000004826 0.000028765 10 1 -0.000084314 0.000079061 -0.000000212 11 1 0.000052477 0.000131783 0.000150474 12 1 0.000022825 0.000125435 -0.000105939 13 1 -0.000116444 -0.000195778 -0.000012109 14 1 0.000054598 0.000117268 -0.000040460 15 6 -0.000552912 -0.000752607 0.001240525 16 6 -0.000769771 -0.000039027 -0.001277481 17 6 0.000334549 -0.000181851 -0.000006494 18 6 -0.000051013 0.000278453 0.000594052 19 8 0.000865169 0.001634527 -0.001983189 20 1 0.000009676 0.000020534 0.000327269 21 1 -0.000089945 -0.000190229 -0.000007263 22 8 0.000087456 -0.000140325 0.000126738 23 8 -0.000002323 -0.000754487 0.000810045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001983189 RMS 0.000585980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002006578 RMS 0.000297275 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 17 18 20 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 --- -0.06741 -0.00078 0.00342 0.00663 0.01029 Eigenvalues --- 0.01095 0.01204 0.01366 0.01848 0.02014 Eigenvalues --- 0.02387 0.02490 0.02801 0.02972 0.03158 Eigenvalues --- 0.03507 0.03694 0.03821 0.03901 0.04061 Eigenvalues --- 0.04142 0.04476 0.04640 0.05212 0.05503 Eigenvalues --- 0.05797 0.06146 0.06391 0.07239 0.08173 Eigenvalues --- 0.08976 0.10286 0.10665 0.11197 0.12128 Eigenvalues --- 0.13313 0.14775 0.15426 0.16396 0.22443 Eigenvalues --- 0.23466 0.29149 0.31373 0.32009 0.34599 Eigenvalues --- 0.37015 0.39557 0.39643 0.40230 0.40237 Eigenvalues --- 0.40533 0.40597 0.40693 0.41084 0.41616 Eigenvalues --- 0.45080 0.45891 0.49962 0.52582 0.62167 Eigenvalues --- 0.68281 0.94892 0.96671 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61253 -0.52570 -0.14818 0.13656 0.13507 D44 D20 R20 R5 D19 1 -0.12899 -0.12317 0.12258 0.12191 -0.12051 RFO step: Lambda0=5.664669341D-08 Lambda=-8.06716285D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05699716 RMS(Int)= 0.00228983 Iteration 2 RMS(Cart)= 0.00272465 RMS(Int)= 0.00047906 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00047904 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81425 0.00044 0.00000 -0.00038 -0.00038 2.81388 R2 2.87639 0.00002 0.00000 0.00019 -0.00016 2.87622 R3 2.12410 0.00003 0.00000 -0.00113 -0.00113 2.12297 R4 2.12817 0.00000 0.00000 0.00127 0.00127 2.12944 R5 2.63331 0.00112 0.00000 -0.00576 -0.00553 2.62778 R6 2.08313 0.00004 0.00000 0.00022 0.00022 2.08336 R7 4.10511 0.00006 0.00000 -0.03817 -0.03818 4.06694 R8 2.63977 0.00013 0.00000 0.00240 0.00285 2.64262 R9 2.07770 -0.00002 0.00000 -0.00050 -0.00050 2.07720 R10 2.63562 0.00013 0.00000 -0.00459 -0.00439 2.63122 R11 2.07766 0.00000 0.00000 0.00101 0.00101 2.07866 R12 2.81070 0.00192 0.00000 -0.01210 -0.01237 2.79833 R13 2.08311 0.00006 0.00000 -0.00033 -0.00033 2.08278 R14 4.09582 0.00009 0.00000 0.05267 0.05261 4.14843 R15 2.12426 -0.00006 0.00000 0.00426 0.00426 2.12853 R16 2.12839 0.00007 0.00000 -0.00130 -0.00130 2.12709 R17 2.81382 -0.00076 0.00000 0.00738 0.00730 2.82112 R18 2.66902 -0.00201 0.00000 0.02020 0.02010 2.68912 R19 2.30646 -0.00093 0.00000 0.00059 0.00059 2.30706 R20 2.66402 0.00005 0.00000 -0.00353 -0.00359 2.66044 R21 2.06458 0.00000 0.00000 0.00198 0.00198 2.06656 R22 2.81287 -0.00023 0.00000 -0.00219 -0.00208 2.81079 R23 2.06501 -0.00009 0.00000 -0.00093 -0.00093 2.06408 R24 2.66095 0.00075 0.00000 -0.01055 -0.01052 2.65043 R25 2.30672 0.00011 0.00000 0.00117 0.00117 2.30789 A1 1.98144 -0.00004 0.00000 0.00402 0.00149 1.98293 A2 1.92292 0.00006 0.00000 0.00268 0.00346 1.92638 A3 1.87485 -0.00001 0.00000 -0.01204 -0.01131 1.86354 A4 1.92160 -0.00008 0.00000 0.00342 0.00412 1.92572 A5 1.90368 0.00009 0.00000 -0.00416 -0.00342 1.90026 A6 1.85433 -0.00001 0.00000 0.00574 0.00537 1.85971 A7 2.09227 -0.00002 0.00000 -0.00932 -0.01002 2.08225 A8 2.02095 -0.00009 0.00000 -0.00002 0.00026 2.02121 A9 1.74005 0.00005 0.00000 0.02217 0.02189 1.76194 A10 2.10187 0.00013 0.00000 0.00206 0.00229 2.10416 A11 1.61549 -0.00009 0.00000 -0.00219 -0.00198 1.61351 A12 1.70472 0.00000 0.00000 -0.00108 -0.00100 1.70372 A13 2.06012 0.00025 0.00000 -0.00768 -0.00832 2.05180 A14 2.10852 -0.00009 0.00000 0.00682 0.00714 2.11566 A15 2.10197 -0.00016 0.00000 0.00225 0.00255 2.10453 A16 2.06143 -0.00019 0.00000 0.01060 0.00995 2.07139 A17 2.10160 0.00009 0.00000 -0.00574 -0.00536 2.09624 A18 2.10798 0.00009 0.00000 -0.00490 -0.00461 2.10336 A19 2.08669 0.00002 0.00000 0.02052 0.01918 2.10587 A20 2.10358 -0.00009 0.00000 0.00052 0.00059 2.10417 A21 1.61936 0.00016 0.00000 -0.01829 -0.01781 1.60155 A22 2.02132 0.00011 0.00000 -0.00388 -0.00367 2.01765 A23 1.74855 -0.00032 0.00000 -0.03006 -0.03018 1.71837 A24 1.70117 0.00005 0.00000 0.00571 0.00572 1.70689 A25 1.98033 -0.00001 0.00000 0.00114 -0.00164 1.97869 A26 1.92143 -0.00012 0.00000 -0.00201 -0.00135 1.92008 A27 1.90387 0.00007 0.00000 0.00300 0.00387 1.90774 A28 1.92529 0.00012 0.00000 -0.00809 -0.00721 1.91808 A29 1.87172 -0.00003 0.00000 0.01518 0.01595 1.88767 A30 1.85630 -0.00003 0.00000 -0.00935 -0.00972 1.84658 A31 1.90124 0.00058 0.00000 -0.00742 -0.00869 1.89256 A32 2.35307 0.00027 0.00000 -0.00294 -0.00262 2.35044 A33 2.02883 -0.00085 0.00000 0.01069 0.01100 2.03983 A34 1.73694 -0.00012 0.00000 0.00002 0.00021 1.73715 A35 1.87366 0.00006 0.00000 0.02149 0.02120 1.89486 A36 1.56556 0.00003 0.00000 0.01815 0.01844 1.58400 A37 1.86789 -0.00004 0.00000 0.00122 0.00058 1.86848 A38 2.09742 0.00025 0.00000 -0.01030 -0.01033 2.08708 A39 2.20265 -0.00019 0.00000 -0.01216 -0.01249 2.19016 A40 1.87602 0.00013 0.00000 -0.02032 -0.02091 1.85510 A41 1.73633 0.00019 0.00000 0.00399 0.00461 1.74094 A42 1.56486 -0.00018 0.00000 -0.00174 -0.00164 1.56322 A43 1.86735 -0.00026 0.00000 0.00382 0.00343 1.87078 A44 2.19684 0.00016 0.00000 0.00248 0.00263 2.19947 A45 2.10358 0.00005 0.00000 0.00310 0.00310 2.10668 A46 1.90430 -0.00028 0.00000 0.00305 0.00221 1.90651 A47 2.35263 0.00001 0.00000 -0.00034 -0.00002 2.35261 A48 2.02624 0.00027 0.00000 -0.00262 -0.00230 2.02394 A49 1.88356 -0.00001 0.00000 0.00209 0.00061 1.88418 D1 0.55686 -0.00003 0.00000 0.09052 0.09047 0.64733 D2 -2.97094 0.00005 0.00000 0.07139 0.07154 -2.89941 D3 -1.16496 0.00005 0.00000 0.08207 0.08234 -1.08262 D4 2.72118 -0.00011 0.00000 0.10006 0.09973 2.82091 D5 -0.80662 -0.00003 0.00000 0.08093 0.08079 -0.72583 D6 0.99936 -0.00003 0.00000 0.09161 0.09159 1.09096 D7 -1.54930 -0.00010 0.00000 0.10157 0.10160 -1.44770 D8 1.20608 -0.00002 0.00000 0.08245 0.08266 1.28874 D9 3.01206 -0.00002 0.00000 0.09312 0.09347 3.10553 D10 0.02438 -0.00012 0.00000 -0.13605 -0.13601 -0.11163 D11 2.19159 -0.00006 0.00000 -0.14740 -0.14769 2.04390 D12 -2.06090 -0.00012 0.00000 -0.15808 -0.15794 -2.21883 D13 -2.14066 -0.00011 0.00000 -0.14517 -0.14490 -2.28556 D14 0.02655 -0.00005 0.00000 -0.15653 -0.15658 -0.13003 D15 2.05725 -0.00011 0.00000 -0.16721 -0.16683 1.89042 D16 2.11421 -0.00010 0.00000 -0.15162 -0.15174 1.96248 D17 -2.00176 -0.00004 0.00000 -0.16298 -0.16341 -2.16517 D18 0.02894 -0.00010 0.00000 -0.17366 -0.17366 -0.14473 D19 -0.59690 -0.00010 0.00000 -0.00371 -0.00332 -0.60022 D20 2.71367 -0.00002 0.00000 -0.01314 -0.01297 2.70071 D21 2.94895 -0.00013 0.00000 0.01694 0.01716 2.96611 D22 -0.02367 -0.00005 0.00000 0.00751 0.00752 -0.01615 D23 1.19587 -0.00010 0.00000 0.01921 0.01918 1.21505 D24 -1.77674 -0.00002 0.00000 0.00978 0.00954 -1.76720 D25 -0.88018 0.00025 0.00000 0.00738 0.00726 -0.87293 D26 1.06251 0.00017 0.00000 0.01520 0.01451 1.07702 D27 -2.98473 0.00000 0.00000 0.01439 0.01414 -2.97059 D28 -2.99027 0.00028 0.00000 0.01402 0.01455 -2.97572 D29 -1.04757 0.00021 0.00000 0.02184 0.02181 -1.02576 D30 1.18838 0.00003 0.00000 0.02103 0.02143 1.20981 D31 1.17811 0.00017 0.00000 0.01247 0.01271 1.19083 D32 3.12081 0.00009 0.00000 0.02029 0.01997 3.14078 D33 -0.92643 -0.00008 0.00000 0.01947 0.01960 -0.90683 D34 0.00342 -0.00002 0.00000 -0.02022 -0.02038 -0.01696 D35 -2.97243 0.00007 0.00000 -0.01953 -0.01984 -2.99227 D36 2.97670 -0.00010 0.00000 -0.01035 -0.01033 2.96637 D37 0.00085 0.00000 0.00000 -0.00967 -0.00979 -0.00895 D38 0.60466 -0.00009 0.00000 -0.03341 -0.03410 0.57056 D39 -2.95087 0.00003 0.00000 0.01303 0.01273 -2.93814 D40 -1.19932 0.00018 0.00000 0.00867 0.00870 -1.19063 D41 -2.70331 -0.00018 0.00000 -0.03417 -0.03471 -2.73802 D42 0.02435 -0.00006 0.00000 0.01226 0.01212 0.03648 D43 1.77589 0.00009 0.00000 0.00791 0.00809 1.78399 D44 -0.59327 0.00000 0.00000 0.11883 0.11881 -0.47447 D45 -2.75839 0.00007 0.00000 0.12689 0.12730 -2.63110 D46 1.51027 0.00006 0.00000 0.13372 0.13377 1.64403 D47 2.94338 -0.00008 0.00000 0.07384 0.07354 3.01692 D48 0.77827 0.00000 0.00000 0.08191 0.08203 0.86029 D49 -1.23626 -0.00002 0.00000 0.08874 0.08850 -1.14776 D50 1.13678 0.00000 0.00000 0.08469 0.08412 1.22090 D51 -1.02834 0.00007 0.00000 0.09276 0.09261 -0.93573 D52 -3.04286 0.00006 0.00000 0.09958 0.09908 -2.94379 D53 1.02731 0.00007 0.00000 0.02692 0.02700 1.05431 D54 2.96988 -0.00009 0.00000 0.02656 0.02626 2.99614 D55 -1.20267 -0.00006 0.00000 0.02975 0.02953 -1.17314 D56 -1.07929 0.00007 0.00000 0.01506 0.01557 -1.06372 D57 0.86328 -0.00009 0.00000 0.01469 0.01483 0.87811 D58 2.97391 -0.00006 0.00000 0.01789 0.01811 2.99201 D59 -3.13910 0.00002 0.00000 0.02489 0.02511 -3.11399 D60 -1.19653 -0.00014 0.00000 0.02452 0.02437 -1.17216 D61 0.91410 -0.00011 0.00000 0.02772 0.02764 0.94174 D62 1.92279 0.00014 0.00000 0.09647 0.09587 2.01866 D63 -0.02445 0.00013 0.00000 0.07271 0.07250 0.04806 D64 -2.69812 0.00015 0.00000 0.11556 0.11533 -2.58280 D65 -1.22943 0.00017 0.00000 0.13752 0.13717 -1.09226 D66 3.10652 0.00017 0.00000 0.11377 0.11380 -3.06286 D67 0.43285 0.00019 0.00000 0.15662 0.15662 0.58947 D68 0.02811 -0.00007 0.00000 -0.09331 -0.09326 -0.06515 D69 -3.10508 -0.00010 0.00000 -0.12571 -0.12612 3.05199 D70 0.01105 0.00014 0.00000 -0.03492 -0.03489 -0.02384 D71 -1.84034 -0.00003 0.00000 -0.03268 -0.03294 -1.87328 D72 1.80379 0.00008 0.00000 -0.05253 -0.05271 1.75108 D73 1.86238 0.00001 0.00000 -0.02562 -0.02562 1.83676 D74 0.01100 -0.00016 0.00000 -0.02338 -0.02367 -0.01268 D75 -2.62806 -0.00005 0.00000 -0.04323 -0.04344 -2.67150 D76 -1.78353 0.00014 0.00000 -0.07081 -0.07060 -1.85414 D77 2.64827 -0.00002 0.00000 -0.06858 -0.06865 2.57962 D78 0.00921 0.00009 0.00000 -0.08843 -0.08842 -0.07921 D79 -1.94347 -0.00003 0.00000 -0.01374 -0.01342 -1.95689 D80 1.20373 -0.00014 0.00000 -0.03780 -0.03741 1.16632 D81 0.00593 0.00011 0.00000 -0.03313 -0.03333 -0.02740 D82 -3.13005 0.00001 0.00000 -0.05719 -0.05732 3.09581 D83 2.67727 0.00005 0.00000 -0.01479 -0.01500 2.66227 D84 -0.45871 -0.00005 0.00000 -0.03885 -0.03899 -0.49770 D85 -0.02127 -0.00002 0.00000 0.07865 0.07889 0.05762 D86 3.11589 0.00006 0.00000 0.09767 0.09783 -3.06947 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.256971 0.001800 NO RMS Displacement 0.057023 0.001200 NO Predicted change in Energy=-3.479267D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417656 -0.884982 -1.125500 2 6 0 1.749672 0.554939 -0.942111 3 6 0 2.358847 0.968035 0.237683 4 6 0 2.002817 0.304939 1.416287 5 6 0 1.051611 -0.709787 1.350950 6 6 0 0.945370 -1.568937 0.149542 7 1 0 0.655036 -1.009731 -1.940936 8 1 0 1.864252 1.142725 -1.867750 9 1 0 2.977363 1.876068 0.271875 10 1 0 2.348151 0.684964 2.389059 11 1 0 0.607302 -1.121521 2.271724 12 1 0 -0.116012 -1.925021 0.025529 13 1 0 1.560799 -2.494924 0.325003 14 1 0 2.357597 -1.392251 -1.484645 15 6 0 -1.017000 0.764301 -1.417533 16 6 0 -0.160755 1.341503 -0.339408 17 6 0 -0.540726 0.721476 0.866083 18 6 0 -1.641670 -0.225787 0.545167 19 8 0 -1.937091 -0.144286 -0.823489 20 1 0 0.213443 2.364447 -0.436730 21 1 0 -0.448061 1.150684 1.866200 22 8 0 -2.298361 -1.031087 1.186868 23 8 0 -1.066263 0.884845 -2.631410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489039 0.000000 3 C 2.485514 1.390560 0.000000 4 C 2.866881 2.385083 1.398413 0.000000 5 C 2.509479 2.710157 2.400691 1.392384 0.000000 6 C 1.522032 2.519812 2.905497 2.496848 1.480813 7 H 1.123426 2.155010 3.400134 3.849132 3.329227 8 H 2.204990 1.102465 2.169790 3.392047 3.801607 9 H 3.465363 2.174022 1.099207 2.174365 3.399937 10 H 3.960136 3.387001 2.169945 1.099982 2.168875 11 H 3.500536 3.800560 3.401687 2.171180 1.102161 12 H 2.181441 3.250739 3.813097 3.375851 2.144033 13 H 2.171719 3.308008 3.554799 3.037354 2.120980 14 H 1.126853 2.110797 2.921877 3.379605 3.195616 15 C 2.955159 2.815019 3.765314 4.166634 3.757204 16 C 2.840168 2.152130 2.611686 2.972873 2.921461 17 C 3.222168 2.922879 2.977113 2.635496 2.195255 18 C 3.547554 3.784538 4.186155 3.784548 2.852595 19 O 3.448792 3.754359 4.562721 4.554259 3.739026 20 H 3.533175 2.426877 2.647179 3.298045 3.653662 21 H 4.071253 3.615460 3.250256 2.631447 2.444556 22 O 4.379175 4.840930 5.156261 4.509738 3.369342 23 O 3.401456 3.300312 4.468780 5.112670 4.784081 6 7 8 9 10 6 C 0.000000 7 H 2.183369 0.000000 8 H 3.502416 2.469945 0.000000 9 H 4.001502 4.314808 2.520874 0.000000 10 H 3.473226 4.948483 4.308610 2.509403 0.000000 11 H 2.195023 4.214413 4.882824 4.313018 2.511515 12 H 1.126369 2.302011 4.113030 4.906927 4.297720 13 H 1.125608 2.856691 4.258256 4.595112 3.871943 14 H 2.167066 1.803673 2.610797 3.761833 4.395509 15 C 3.427917 2.493360 2.940665 4.477171 5.081405 16 C 3.151704 2.959511 2.544797 3.241483 3.764330 17 C 2.822747 3.508031 3.665407 3.750082 3.265945 18 C 2.941656 3.474210 4.470624 5.082120 4.488660 19 O 3.359315 2.952424 4.146937 5.425266 5.419540 20 H 4.043630 3.720581 2.503117 2.894804 3.919531 21 H 3.504982 4.514255 4.391951 3.847283 2.882547 22 O 3.447770 4.301880 5.602098 6.092785 5.097074 23 O 4.219171 2.651234 3.039341 5.075677 6.074807 11 12 13 14 15 11 H 0.000000 12 H 2.492827 0.000000 13 H 2.566148 1.796154 0.000000 14 H 4.152967 2.946729 2.263979 0.000000 15 C 4.450314 3.182242 4.505999 4.005387 0.000000 16 C 3.670750 3.287151 4.257154 3.889354 1.492873 17 C 2.586587 2.809067 3.880001 4.288827 2.333147 18 C 2.973417 2.342019 3.931064 4.634103 2.285319 19 O 4.124229 2.684805 4.368039 4.520939 1.423020 20 H 4.432022 4.326866 5.099912 4.450652 2.244200 21 H 2.537944 3.599762 4.438611 5.056323 3.354979 22 O 3.102897 2.628778 4.216485 5.380090 3.412948 23 O 5.555812 3.982167 5.202372 4.268846 1.220842 16 17 18 19 20 16 C 0.000000 17 C 1.407843 0.000000 18 C 2.330661 1.487404 0.000000 19 O 2.365855 2.356699 1.402546 0.000000 20 H 1.093577 2.228328 3.333899 3.326878 0.000000 21 H 2.232412 1.092263 2.250444 3.335953 2.685943 22 O 3.539501 2.502731 1.221283 2.226762 4.524918 23 O 2.506343 3.540528 3.413977 2.255223 2.939982 21 22 23 21 H 0.000000 22 O 2.940277 0.000000 23 O 4.547674 4.446135 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.028218 0.777556 1.419386 2 6 0 -1.414869 1.313993 0.085230 3 6 0 -2.316716 0.603017 -0.698889 4 6 0 -2.273122 -0.793047 -0.630595 5 6 0 -1.325184 -1.392474 0.194531 6 6 0 -0.897399 -0.738485 1.452349 7 1 0 -0.077279 1.259276 1.773995 8 1 0 -1.290684 2.401149 -0.049299 9 1 0 -2.934082 1.106864 -1.456023 10 1 0 -2.865753 -1.398545 -1.332108 11 1 0 -1.132114 -2.475754 0.131390 12 1 0 0.163875 -1.028657 1.693603 13 1 0 -1.525515 -1.148034 2.291833 14 1 0 -1.834928 1.089666 2.141608 15 6 0 1.376927 1.180021 -0.249825 16 6 0 0.261163 0.685454 -1.109560 17 6 0 0.320280 -0.721064 -1.094189 18 6 0 1.478748 -1.103018 -0.243052 19 8 0 2.120952 0.058102 0.211381 20 1 0 -0.087460 1.297096 -1.946379 21 1 0 -0.036284 -1.387603 -1.882622 22 8 0 1.954794 -2.161235 0.137855 23 8 0 1.740575 2.279736 0.135975 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2187445 0.8846615 0.6772799 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7025828934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 0.014914 -0.000499 -0.024355 Ang= 3.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.493183145491E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000392140 -0.001408395 -0.000767509 2 6 -0.000001487 0.000486843 -0.004135593 3 6 0.001519798 -0.001097230 0.003828906 4 6 0.001124191 0.000126046 0.002403873 5 6 0.000512314 0.003984093 0.004554993 6 6 -0.001716366 -0.003139693 -0.005415353 7 1 -0.000510798 0.000192766 0.000516454 8 1 -0.000197349 0.000072853 -0.000189429 9 1 -0.000269282 0.000052338 0.000117558 10 1 -0.000168871 0.000060762 0.000003784 11 1 0.000062476 0.000396537 0.000663347 12 1 0.001189855 -0.000906488 -0.000517421 13 1 0.000781580 0.000232502 0.000162032 14 1 -0.000346315 -0.000240757 -0.000599548 15 6 -0.002422864 -0.004678279 0.004616153 16 6 -0.005235576 0.001655519 -0.003289051 17 6 -0.000014744 0.000051277 0.000650850 18 6 0.000804501 0.000290994 0.003141565 19 8 0.006721519 0.005153993 -0.011702845 20 1 0.001606134 -0.000641255 -0.000228155 21 1 0.000001152 -0.000499883 -0.000006766 22 8 -0.000924901 0.000736400 0.001183039 23 8 -0.002907107 -0.000880940 0.005009116 ------------------------------------------------------------------- Cartesian Forces: Max 0.011702845 RMS 0.002636379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010268021 RMS 0.001363898 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 17 19 20 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 --- -0.06725 0.00176 0.00324 0.00807 0.01037 Eigenvalues --- 0.01091 0.01174 0.01370 0.01851 0.02014 Eigenvalues --- 0.02396 0.02497 0.02796 0.02976 0.03164 Eigenvalues --- 0.03513 0.03724 0.03824 0.03932 0.04077 Eigenvalues --- 0.04157 0.04518 0.04690 0.05245 0.05532 Eigenvalues --- 0.05771 0.06148 0.06414 0.07243 0.08213 Eigenvalues --- 0.09067 0.10334 0.10674 0.11218 0.12163 Eigenvalues --- 0.13448 0.14849 0.15664 0.16442 0.22812 Eigenvalues --- 0.23717 0.29258 0.31545 0.32291 0.34808 Eigenvalues --- 0.37205 0.39619 0.39717 0.40233 0.40244 Eigenvalues --- 0.40543 0.40604 0.40720 0.41093 0.41643 Eigenvalues --- 0.45125 0.45931 0.50104 0.52885 0.62261 Eigenvalues --- 0.68452 0.94957 0.96720 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61493 -0.52219 -0.14779 0.13907 0.13713 D44 R20 R5 D20 D19 1 -0.13066 0.12310 0.12238 -0.12214 -0.12090 RFO step: Lambda0=1.522838025D-06 Lambda=-1.80123179D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02648697 RMS(Int)= 0.00058487 Iteration 2 RMS(Cart)= 0.00070511 RMS(Int)= 0.00014087 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00014087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81388 0.00138 0.00000 0.00244 0.00244 2.81632 R2 2.87622 -0.00028 0.00000 -0.00012 -0.00023 2.87599 R3 2.12297 -0.00005 0.00000 0.00041 0.00041 2.12338 R4 2.12944 0.00001 0.00000 -0.00084 -0.00084 2.12860 R5 2.62778 0.00474 0.00000 0.00904 0.00909 2.63687 R6 2.08336 0.00018 0.00000 -0.00055 -0.00055 2.08281 R7 4.06694 0.00149 0.00000 0.01972 0.01970 4.08664 R8 2.64262 0.00039 0.00000 -0.00284 -0.00273 2.63989 R9 2.07720 -0.00010 0.00000 0.00024 0.00024 2.07744 R10 2.63122 0.00013 0.00000 0.00242 0.00247 2.63370 R11 2.07866 -0.00003 0.00000 -0.00073 -0.00073 2.07794 R12 2.79833 0.00694 0.00000 0.01728 0.01719 2.81552 R13 2.08278 0.00038 0.00000 0.00008 0.00008 2.08286 R14 4.14843 0.00123 0.00000 -0.02355 -0.02354 4.12489 R15 2.12853 -0.00078 0.00000 -0.00359 -0.00359 2.12494 R16 2.12709 0.00026 0.00000 0.00052 0.00052 2.12761 R17 2.82112 -0.00226 0.00000 -0.00748 -0.00745 2.81367 R18 2.68912 -0.01027 0.00000 -0.03178 -0.03180 2.65732 R19 2.30706 -0.00495 0.00000 -0.00083 -0.00083 2.30623 R20 2.66044 0.00050 0.00000 0.00443 0.00445 2.66489 R21 2.06656 -0.00003 0.00000 -0.00128 -0.00128 2.06528 R22 2.81079 -0.00083 0.00000 0.00007 0.00006 2.81085 R23 2.06408 -0.00020 0.00000 0.00026 0.00026 2.06434 R24 2.65043 0.00447 0.00000 0.01787 0.01783 2.66826 R25 2.30789 0.00063 0.00000 -0.00156 -0.00156 2.30633 A1 1.98293 -0.00015 0.00000 -0.00073 -0.00118 1.98175 A2 1.92638 0.00022 0.00000 -0.00094 -0.00081 1.92557 A3 1.86354 0.00006 0.00000 0.00537 0.00550 1.86904 A4 1.92572 -0.00030 0.00000 -0.00405 -0.00393 1.92179 A5 1.90026 0.00023 0.00000 0.00286 0.00300 1.90326 A6 1.85971 -0.00003 0.00000 -0.00222 -0.00228 1.85742 A7 2.08225 -0.00035 0.00000 0.00114 0.00104 2.08329 A8 2.02121 -0.00037 0.00000 0.00028 0.00027 2.02148 A9 1.76194 0.00086 0.00000 -0.00957 -0.00960 1.75235 A10 2.10416 0.00071 0.00000 0.00180 0.00187 2.10603 A11 1.61351 -0.00066 0.00000 0.00511 0.00509 1.61860 A12 1.70372 -0.00010 0.00000 -0.00353 -0.00349 1.70023 A13 2.05180 0.00095 0.00000 0.00842 0.00827 2.06007 A14 2.11566 -0.00039 0.00000 -0.00718 -0.00710 2.10856 A15 2.10453 -0.00061 0.00000 -0.00239 -0.00233 2.10220 A16 2.07139 -0.00090 0.00000 -0.00712 -0.00726 2.06413 A17 2.09624 0.00050 0.00000 0.00374 0.00382 2.10006 A18 2.10336 0.00038 0.00000 0.00291 0.00296 2.10632 A19 2.10587 0.00003 0.00000 -0.00959 -0.00986 2.09601 A20 2.10417 -0.00057 0.00000 -0.00353 -0.00352 2.10064 A21 1.60155 0.00037 0.00000 0.01144 0.01154 1.61308 A22 2.01765 0.00045 0.00000 0.00531 0.00530 2.02295 A23 1.71837 -0.00026 0.00000 0.01102 0.01101 1.72937 A24 1.70689 0.00011 0.00000 -0.00099 -0.00099 1.70590 A25 1.97869 0.00005 0.00000 0.00313 0.00259 1.98129 A26 1.92008 -0.00063 0.00000 -0.00184 -0.00174 1.91834 A27 1.90774 0.00022 0.00000 -0.00167 -0.00149 1.90625 A28 1.91808 0.00072 0.00000 0.00487 0.00505 1.92313 A29 1.88767 -0.00027 0.00000 -0.01069 -0.01054 1.87713 A30 1.84658 -0.00008 0.00000 0.00624 0.00617 1.85275 A31 1.89256 0.00297 0.00000 0.01343 0.01294 1.90550 A32 2.35044 0.00154 0.00000 0.00294 0.00304 2.35349 A33 2.03983 -0.00449 0.00000 -0.01574 -0.01563 2.02420 A34 1.73715 0.00041 0.00000 0.00290 0.00282 1.73997 A35 1.89486 -0.00004 0.00000 -0.01200 -0.01198 1.88288 A36 1.58400 -0.00037 0.00000 -0.01510 -0.01507 1.56894 A37 1.86848 -0.00041 0.00000 -0.00295 -0.00313 1.86535 A38 2.08708 0.00051 0.00000 0.01343 0.01352 2.10060 A39 2.19016 -0.00002 0.00000 0.00436 0.00408 2.19424 A40 1.85510 0.00042 0.00000 0.01264 0.01248 1.86758 A41 1.74094 0.00114 0.00000 0.00206 0.00238 1.74332 A42 1.56322 -0.00079 0.00000 -0.00104 -0.00105 1.56217 A43 1.87078 -0.00126 0.00000 -0.00205 -0.00228 1.86850 A44 2.19947 0.00063 0.00000 0.00070 0.00077 2.20024 A45 2.10668 0.00038 0.00000 -0.00531 -0.00532 2.10136 A46 1.90651 -0.00113 0.00000 -0.00422 -0.00469 1.90182 A47 2.35261 -0.00023 0.00000 0.00206 0.00226 2.35487 A48 2.02394 0.00137 0.00000 0.00234 0.00255 2.02649 A49 1.88418 -0.00011 0.00000 0.00007 -0.00062 1.88356 D1 0.64733 -0.00009 0.00000 -0.03670 -0.03671 0.61062 D2 -2.89941 0.00004 0.00000 -0.02811 -0.02809 -2.92749 D3 -1.08262 0.00027 0.00000 -0.03734 -0.03725 -1.11987 D4 2.82091 -0.00043 0.00000 -0.04335 -0.04342 2.77749 D5 -0.72583 -0.00030 0.00000 -0.03476 -0.03480 -0.76063 D6 1.09096 -0.00007 0.00000 -0.04399 -0.04397 1.04699 D7 -1.44770 -0.00033 0.00000 -0.04348 -0.04349 -1.49119 D8 1.28874 -0.00019 0.00000 -0.03489 -0.03487 1.25388 D9 3.10553 0.00004 0.00000 -0.04412 -0.04403 3.06150 D10 -0.11163 -0.00002 0.00000 0.05852 0.05852 -0.05311 D11 2.04390 0.00048 0.00000 0.06575 0.06569 2.10959 D12 -2.21883 0.00014 0.00000 0.07127 0.07129 -2.14754 D13 -2.28556 0.00005 0.00000 0.06350 0.06355 -2.22202 D14 -0.13003 0.00054 0.00000 0.07073 0.07071 -0.05931 D15 1.89042 0.00021 0.00000 0.07625 0.07631 1.96673 D16 1.96248 0.00012 0.00000 0.06680 0.06679 2.02926 D17 -2.16517 0.00062 0.00000 0.07404 0.07395 -2.09122 D18 -0.14473 0.00028 0.00000 0.07955 0.07956 -0.06517 D19 -0.60022 -0.00067 0.00000 -0.00393 -0.00389 -0.60411 D20 2.70071 -0.00024 0.00000 0.00431 0.00431 2.70502 D21 2.96611 -0.00054 0.00000 -0.01257 -0.01255 2.95356 D22 -0.01615 -0.00011 0.00000 -0.00433 -0.00435 -0.02050 D23 1.21505 -0.00012 0.00000 -0.01182 -0.01185 1.20321 D24 -1.76720 0.00030 0.00000 -0.00358 -0.00365 -1.77085 D25 -0.87293 0.00064 0.00000 0.00452 0.00457 -0.86836 D26 1.07702 0.00035 0.00000 -0.00126 -0.00141 1.07561 D27 -2.97059 0.00015 0.00000 -0.00647 -0.00650 -2.97709 D28 -2.97572 0.00103 0.00000 0.00363 0.00383 -2.97189 D29 -1.02576 0.00074 0.00000 -0.00214 -0.00216 -1.02792 D30 1.20981 0.00054 0.00000 -0.00735 -0.00725 1.20256 D31 1.19083 0.00044 0.00000 0.00133 0.00146 1.19229 D32 3.14078 0.00015 0.00000 -0.00444 -0.00453 3.13625 D33 -0.90683 -0.00005 0.00000 -0.00965 -0.00961 -0.91645 D34 -0.01696 0.00011 0.00000 0.01056 0.01049 -0.00646 D35 -2.99227 0.00025 0.00000 0.01352 0.01343 -2.97884 D36 2.96637 -0.00030 0.00000 0.00191 0.00187 2.96823 D37 -0.00895 -0.00016 0.00000 0.00487 0.00481 -0.00414 D38 0.57056 0.00008 0.00000 0.01687 0.01669 0.58725 D39 -2.93814 -0.00012 0.00000 -0.00691 -0.00694 -2.94507 D40 -1.19063 0.00015 0.00000 -0.00162 -0.00163 -1.19225 D41 -2.73802 -0.00005 0.00000 0.01398 0.01382 -2.72420 D42 0.03648 -0.00025 0.00000 -0.00980 -0.00981 0.02667 D43 1.78399 0.00002 0.00000 -0.00451 -0.00450 1.77949 D44 -0.47447 -0.00075 0.00000 -0.05507 -0.05509 -0.52956 D45 -2.63110 -0.00051 0.00000 -0.05862 -0.05855 -2.68965 D46 1.64403 -0.00064 0.00000 -0.06271 -0.06270 1.58133 D47 3.01692 -0.00035 0.00000 -0.03082 -0.03087 2.98605 D48 0.86029 -0.00011 0.00000 -0.03437 -0.03433 0.82596 D49 -1.14776 -0.00024 0.00000 -0.03846 -0.03849 -1.18625 D50 1.22090 -0.00046 0.00000 -0.03688 -0.03702 1.18388 D51 -0.93573 -0.00022 0.00000 -0.04043 -0.04048 -0.97622 D52 -2.94379 -0.00035 0.00000 -0.04452 -0.04464 -2.98842 D53 1.05431 0.00073 0.00000 -0.00925 -0.00923 1.04508 D54 2.99614 -0.00008 0.00000 -0.00692 -0.00702 2.98912 D55 -1.17314 0.00026 0.00000 -0.01234 -0.01242 -1.18556 D56 -1.06372 0.00066 0.00000 -0.00308 -0.00300 -1.06672 D57 0.87811 -0.00015 0.00000 -0.00076 -0.00078 0.87733 D58 2.99201 0.00019 0.00000 -0.00618 -0.00619 2.98583 D59 -3.11399 0.00022 0.00000 -0.01091 -0.01085 -3.12484 D60 -1.17216 -0.00058 0.00000 -0.00858 -0.00863 -1.18079 D61 0.94174 -0.00024 0.00000 -0.01400 -0.01403 0.92771 D62 2.01866 -0.00016 0.00000 -0.05120 -0.05146 1.96720 D63 0.04806 -0.00016 0.00000 -0.03836 -0.03855 0.00950 D64 -2.58280 -0.00023 0.00000 -0.06409 -0.06439 -2.64718 D65 -1.09226 -0.00065 0.00000 -0.07831 -0.07838 -1.17064 D66 -3.06286 -0.00065 0.00000 -0.06546 -0.06548 -3.12834 D67 0.58947 -0.00072 0.00000 -0.09120 -0.09131 0.49816 D68 -0.06515 0.00061 0.00000 0.05996 0.06007 -0.00508 D69 3.05199 0.00110 0.00000 0.08183 0.08157 3.13356 D70 -0.02384 0.00052 0.00000 0.01289 0.01288 -0.01097 D71 -1.87328 -0.00043 0.00000 0.00627 0.00605 -1.86723 D72 1.75108 0.00010 0.00000 0.02198 0.02192 1.77300 D73 1.83676 0.00079 0.00000 0.00983 0.00974 1.84649 D74 -0.01268 -0.00016 0.00000 0.00321 0.00290 -0.00977 D75 -2.67150 0.00037 0.00000 0.01893 0.01877 -2.65273 D76 -1.85414 0.00106 0.00000 0.04072 0.04071 -1.81343 D77 2.57962 0.00011 0.00000 0.03410 0.03388 2.61349 D78 -0.07921 0.00064 0.00000 0.04981 0.04975 -0.02947 D79 -1.95689 0.00019 0.00000 0.02067 0.02059 -1.93630 D80 1.16632 0.00029 0.00000 0.03449 0.03459 1.20091 D81 -0.02740 0.00072 0.00000 0.03463 0.03443 0.00703 D82 3.09581 0.00082 0.00000 0.04845 0.04843 -3.13895 D83 2.66227 0.00034 0.00000 0.02185 0.02161 2.68388 D84 -0.49770 0.00044 0.00000 0.03568 0.03560 -0.46210 D85 0.05762 -0.00082 0.00000 -0.05879 -0.05866 -0.00104 D86 -3.06947 -0.00089 0.00000 -0.06971 -0.06971 -3.13918 Item Value Threshold Converged? Maximum Force 0.010268 0.000450 NO RMS Force 0.001364 0.000300 NO Maximum Displacement 0.121814 0.001800 NO RMS Displacement 0.026476 0.001200 NO Predicted change in Energy=-1.028670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401090 -0.888211 -1.125870 2 6 0 1.754088 0.547929 -0.941538 3 6 0 2.368016 0.954952 0.243571 4 6 0 2.003540 0.308870 1.427321 5 6 0 1.043220 -0.698948 1.360467 6 6 0 0.963690 -1.576538 0.159077 7 1 0 0.605959 -0.996879 -1.912340 8 1 0 1.871730 1.135917 -1.866321 9 1 0 2.994881 1.857602 0.271820 10 1 0 2.344153 0.695838 2.398584 11 1 0 0.594776 -1.103151 2.282623 12 1 0 -0.079333 -1.979921 0.041554 13 1 0 1.625260 -2.468252 0.345593 14 1 0 2.317965 -1.405645 -1.526364 15 6 0 -1.020358 0.775543 -1.419519 16 6 0 -0.164199 1.347961 -0.344233 17 6 0 -0.541089 0.716353 0.858966 18 6 0 -1.636884 -0.233611 0.528407 19 8 0 -1.897165 -0.169531 -0.857896 20 1 0 0.232694 2.362161 -0.435368 21 1 0 -0.463608 1.143724 1.861310 22 8 0 -2.319602 -1.017906 1.167385 23 8 0 -1.114845 0.942357 -2.624770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490330 0.000000 3 C 2.491498 1.395370 0.000000 4 C 2.883528 2.393923 1.396971 0.000000 5 C 2.519079 2.712796 2.395396 1.393694 0.000000 6 C 1.521908 2.519810 2.896154 2.498899 1.489908 7 H 1.123644 2.155711 3.400359 3.848578 3.315301 8 H 2.206096 1.102176 2.175015 3.398449 3.803329 9 H 3.468890 2.174177 1.099334 2.171753 3.395597 10 H 3.977481 3.395065 2.170665 1.099596 2.171530 11 H 3.509154 3.803325 3.396748 2.170245 1.102204 12 H 2.178615 3.273825 3.826723 3.390764 2.154193 13 H 2.170711 3.281867 3.504343 3.004270 2.121127 14 H 1.126407 2.115758 2.950863 3.429676 3.233912 15 C 2.952578 2.824504 3.778774 4.179264 3.763083 16 C 2.839287 2.162555 2.629084 2.986169 2.924670 17 C 3.207220 2.921989 2.983041 2.638979 2.182800 18 C 3.520571 3.777596 4.187247 3.788802 2.844612 19 O 3.386266 3.722014 4.546367 4.546052 3.721193 20 H 3.522337 2.421215 2.645901 3.289607 3.640379 21 H 4.065600 3.623410 3.266620 2.640483 2.432450 22 O 4.372572 4.847096 5.169077 4.529621 3.383428 23 O 3.453637 3.349570 4.511969 5.152192 4.820087 6 7 8 9 10 6 C 0.000000 7 H 2.180538 0.000000 8 H 3.504880 2.480547 0.000000 9 H 3.991462 4.315734 2.520703 0.000000 10 H 3.476314 4.946784 4.313497 2.509236 0.000000 11 H 2.206726 4.196323 4.884441 4.309280 2.511997 12 H 1.124467 2.292094 4.141869 4.922438 4.311445 13 H 1.125885 2.881350 4.235959 4.538096 3.839667 14 H 2.168865 1.801952 2.602735 3.786880 4.452205 15 C 3.458424 2.455454 2.948504 4.489279 5.089616 16 C 3.174610 2.924102 2.550827 3.258687 3.773610 17 C 2.830469 3.454131 3.664003 3.761685 3.270392 18 C 2.950058 3.401495 4.463262 5.088443 4.495563 19 O 3.346400 2.839363 4.114084 5.414576 5.416853 20 H 4.049823 3.688349 2.497547 2.895578 3.907195 21 H 3.512065 4.468399 4.398761 3.872628 2.893576 22 O 3.479765 4.247829 5.604426 6.108544 5.118924 23 O 4.291264 2.688747 3.087450 5.110553 6.104058 11 12 13 14 15 11 H 0.000000 12 H 2.499107 0.000000 13 H 2.584082 1.799040 0.000000 14 H 4.191570 2.921506 2.261238 0.000000 15 C 4.454661 3.257736 4.542810 3.989159 0.000000 16 C 3.672106 3.351244 4.271008 3.891133 1.488930 17 C 2.574409 2.855044 3.885658 4.285658 2.329098 18 C 2.968784 2.390103 3.958362 4.608316 2.278797 19 O 4.116342 2.718646 4.374927 4.443213 1.406192 20 H 4.418932 4.379325 5.087438 4.442407 2.248566 21 H 2.519152 3.635429 4.439273 5.070775 3.348040 22 O 3.121638 2.685475 4.282615 5.377142 3.405373 23 O 5.584748 4.089166 5.288052 4.301604 1.220403 16 17 18 19 20 16 C 0.000000 17 C 1.410200 0.000000 18 C 2.330595 1.487436 0.000000 19 O 2.360043 2.360370 1.411981 0.000000 20 H 1.092900 2.232202 3.340990 3.335310 0.000000 21 H 2.235124 1.092403 2.247278 3.342725 2.691497 22 O 3.539503 2.503175 1.220457 2.236058 4.528563 23 O 2.503816 3.537893 3.405577 2.229386 2.936866 21 22 23 21 H 0.000000 22 O 2.932387 0.000000 23 O 4.537574 4.435596 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998222 0.777232 1.429102 2 6 0 -1.390231 1.340561 0.106199 3 6 0 -2.313722 0.654234 -0.683218 4 6 0 -2.297103 -0.742222 -0.649095 5 6 0 -1.355923 -1.371407 0.163732 6 6 0 -0.940122 -0.743432 1.449261 7 1 0 -0.013534 1.205897 1.759576 8 1 0 -1.242973 2.425990 -0.016082 9 1 0 -2.923986 1.186081 -1.427027 10 1 0 -2.898061 -1.322237 -1.364317 11 1 0 -1.185229 -2.457150 0.080782 12 1 0 0.094114 -1.083485 1.730589 13 1 0 -1.626592 -1.129943 2.253615 14 1 0 -1.764526 1.125800 2.177481 15 6 0 1.406221 1.151660 -0.243074 16 6 0 0.281124 0.694018 -1.104255 17 6 0 0.304159 -0.715948 -1.092897 18 6 0 1.449599 -1.126718 -0.237501 19 8 0 2.090051 0.029877 0.258280 20 1 0 -0.074947 1.319760 -1.926503 21 1 0 -0.053140 -1.371407 -1.890427 22 8 0 1.925254 -2.195238 0.111111 23 8 0 1.836469 2.239464 0.104708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203272 0.8796394 0.6748942 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4596694806 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.003934 0.000425 0.010984 Ang= -1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503050384980E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000278749 0.000274081 0.000094561 2 6 0.000446472 -0.000195286 0.000827347 3 6 -0.000405350 -0.000413273 -0.000837461 4 6 -0.000089946 -0.000282597 0.000038602 5 6 -0.000258537 0.000280037 -0.000466284 6 6 -0.000174112 0.000247867 0.000267129 7 1 -0.000282436 0.000251048 0.000172722 8 1 0.000169816 0.000098465 0.000111690 9 1 -0.000021067 0.000030175 0.000025279 10 1 0.000026195 -0.000013479 0.000005915 11 1 -0.000151978 -0.000057582 -0.000136322 12 1 0.000238330 -0.000262958 0.000162761 13 1 0.000235977 0.000153162 0.000088130 14 1 -0.000151552 -0.000049161 -0.000264372 15 6 0.001036068 0.000893247 -0.000717663 16 6 -0.000809665 0.000167955 0.000476849 17 6 0.000048593 0.000314006 0.000035291 18 6 0.000251578 -0.000332412 -0.000791426 19 8 -0.000799315 -0.002076528 0.002591352 20 1 0.000394463 -0.000201383 -0.000242614 21 1 0.000111651 -0.000083904 -0.000046567 22 8 -0.000174764 0.000459543 -0.000315980 23 8 0.000080829 0.000798979 -0.001078937 ------------------------------------------------------------------- Cartesian Forces: Max 0.002591352 RMS 0.000559952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290973 RMS 0.000282338 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 19 20 21 22 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 --- -0.06689 -0.00022 0.00447 0.00804 0.01035 Eigenvalues --- 0.01087 0.01174 0.01376 0.01857 0.02007 Eigenvalues --- 0.02395 0.02490 0.02787 0.02973 0.03169 Eigenvalues --- 0.03506 0.03728 0.03825 0.03911 0.04072 Eigenvalues --- 0.04153 0.04486 0.04668 0.05209 0.05551 Eigenvalues --- 0.05682 0.06147 0.06380 0.07244 0.08212 Eigenvalues --- 0.09048 0.10369 0.10664 0.11202 0.12165 Eigenvalues --- 0.13359 0.14781 0.15594 0.16393 0.22972 Eigenvalues --- 0.24108 0.29212 0.31477 0.32310 0.34957 Eigenvalues --- 0.37188 0.39634 0.39695 0.40234 0.40250 Eigenvalues --- 0.40540 0.40601 0.40740 0.41099 0.41635 Eigenvalues --- 0.45154 0.45940 0.50046 0.52834 0.62290 Eigenvalues --- 0.68398 0.95042 0.96779 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61945 -0.51834 -0.14846 0.13714 0.13594 D44 D19 D20 R20 R5 1 -0.13259 -0.12312 -0.12294 0.12288 0.12082 RFO step: Lambda0=4.179805163D-07 Lambda=-8.74087855D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09697787 RMS(Int)= 0.00520743 Iteration 2 RMS(Cart)= 0.00602352 RMS(Int)= 0.00102027 Iteration 3 RMS(Cart)= 0.00002696 RMS(Int)= 0.00101989 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81632 -0.00035 0.00000 -0.00241 -0.00252 2.81379 R2 2.87599 0.00006 0.00000 0.00173 0.00121 2.87720 R3 2.12338 0.00005 0.00000 0.00196 0.00196 2.12534 R4 2.12860 -0.00001 0.00000 -0.00126 -0.00126 2.12734 R5 2.63687 -0.00093 0.00000 -0.00896 -0.00833 2.62853 R6 2.08281 -0.00002 0.00000 0.00111 0.00111 2.08392 R7 4.08664 0.00002 0.00000 0.02855 0.02846 4.11510 R8 2.63989 0.00000 0.00000 -0.00026 0.00080 2.64069 R9 2.07744 0.00001 0.00000 0.00119 0.00119 2.07863 R10 2.63370 -0.00031 0.00000 0.00019 0.00057 2.63427 R11 2.07794 0.00001 0.00000 -0.00059 -0.00059 2.07734 R12 2.81552 -0.00054 0.00000 -0.00098 -0.00129 2.81422 R13 2.08286 -0.00003 0.00000 -0.00042 -0.00042 2.08245 R14 4.12489 -0.00023 0.00000 -0.04346 -0.04370 4.08119 R15 2.12494 -0.00014 0.00000 -0.00370 -0.00370 2.12124 R16 2.12761 0.00003 0.00000 0.00174 0.00174 2.12936 R17 2.81367 0.00016 0.00000 -0.00322 -0.00327 2.81040 R18 2.65732 0.00229 0.00000 0.04594 0.04591 2.70323 R19 2.30623 0.00117 0.00000 0.00144 0.00144 2.30766 R20 2.66489 -0.00013 0.00000 -0.00267 -0.00323 2.66166 R21 2.06528 -0.00002 0.00000 -0.00176 -0.00176 2.06352 R22 2.81085 0.00000 0.00000 0.00301 0.00306 2.81391 R23 2.06434 -0.00007 0.00000 0.00019 0.00019 2.06454 R24 2.66826 -0.00118 0.00000 -0.03029 -0.03023 2.63803 R25 2.30633 -0.00036 0.00000 0.00105 0.00105 2.30738 A1 1.98175 0.00002 0.00000 0.00308 -0.00217 1.97957 A2 1.92557 -0.00004 0.00000 -0.00366 -0.00209 1.92347 A3 1.86904 -0.00003 0.00000 0.00680 0.00840 1.87744 A4 1.92179 -0.00001 0.00000 -0.00647 -0.00515 1.91664 A5 1.90326 0.00004 0.00000 0.00495 0.00670 1.90996 A6 1.85742 0.00003 0.00000 -0.00468 -0.00545 1.85197 A7 2.08329 0.00001 0.00000 0.01826 0.01682 2.10010 A8 2.02148 0.00008 0.00000 0.00032 0.00114 2.02263 A9 1.75235 -0.00014 0.00000 -0.01944 -0.02034 1.73201 A10 2.10603 -0.00008 0.00000 -0.01037 -0.00989 2.09614 A11 1.61860 0.00015 0.00000 -0.00690 -0.00673 1.61187 A12 1.70023 -0.00003 0.00000 0.00555 0.00620 1.70642 A13 2.06007 0.00008 0.00000 0.00444 0.00312 2.06319 A14 2.10856 -0.00002 0.00000 -0.00040 0.00026 2.10881 A15 2.10220 -0.00007 0.00000 -0.00492 -0.00426 2.09794 A16 2.06413 -0.00001 0.00000 -0.00597 -0.00754 2.05659 A17 2.10006 0.00000 0.00000 0.00215 0.00294 2.10300 A18 2.10632 0.00001 0.00000 0.00461 0.00537 2.11169 A19 2.09601 -0.00006 0.00000 -0.02294 -0.02495 2.07106 A20 2.10064 0.00008 0.00000 0.00789 0.00835 2.10899 A21 1.61308 0.00007 0.00000 0.02512 0.02534 1.63842 A22 2.02295 -0.00004 0.00000 0.00069 0.00152 2.02447 A23 1.72937 0.00002 0.00000 0.02543 0.02484 1.75421 A24 1.70590 -0.00003 0.00000 -0.01302 -0.01243 1.69347 A25 1.98129 -0.00007 0.00000 -0.00121 -0.00691 1.97438 A26 1.91834 0.00015 0.00000 0.01147 0.01295 1.93130 A27 1.90625 0.00000 0.00000 -0.00235 -0.00054 1.90571 A28 1.92313 -0.00007 0.00000 -0.00260 -0.00066 1.92247 A29 1.87713 0.00001 0.00000 -0.00944 -0.00792 1.86922 A30 1.85275 -0.00003 0.00000 0.00398 0.00310 1.85585 A31 1.90550 -0.00069 0.00000 -0.01629 -0.01691 1.88859 A32 2.35349 -0.00030 0.00000 -0.00178 -0.00152 2.35197 A33 2.02420 0.00099 0.00000 0.01811 0.01839 2.04258 A34 1.73997 -0.00008 0.00000 -0.03050 -0.02888 1.71110 A35 1.88288 -0.00008 0.00000 -0.02553 -0.02822 1.85466 A36 1.56894 -0.00004 0.00000 0.00775 0.00883 1.57777 A37 1.86535 0.00018 0.00000 0.01027 0.00939 1.87474 A38 2.10060 -0.00009 0.00000 0.00346 0.00293 2.10353 A39 2.19424 0.00000 0.00000 0.00965 0.00997 2.20422 A40 1.86758 0.00002 0.00000 0.02603 0.02352 1.89110 A41 1.74332 -0.00021 0.00000 0.00615 0.00696 1.75027 A42 1.56217 0.00006 0.00000 -0.01904 -0.01794 1.54423 A43 1.86850 0.00018 0.00000 -0.00408 -0.00410 1.86440 A44 2.20024 -0.00009 0.00000 0.00051 0.00086 2.20110 A45 2.10136 -0.00003 0.00000 -0.00195 -0.00209 2.09928 A46 1.90182 0.00033 0.00000 0.01047 0.00999 1.91181 A47 2.35487 0.00010 0.00000 -0.00403 -0.00391 2.35096 A48 2.02649 -0.00043 0.00000 -0.00636 -0.00621 2.02027 A49 1.88356 0.00000 0.00000 0.00031 -0.00034 1.88322 D1 0.61062 -0.00004 0.00000 -0.13338 -0.13336 0.47726 D2 -2.92749 -0.00005 0.00000 -0.11458 -0.11396 -3.04145 D3 -1.11987 -0.00014 0.00000 -0.11863 -0.11748 -1.23735 D4 2.77749 -0.00008 0.00000 -0.14248 -0.14335 2.63413 D5 -0.76063 -0.00009 0.00000 -0.12368 -0.12395 -0.88458 D6 1.04699 -0.00018 0.00000 -0.12773 -0.12747 0.91952 D7 -1.49119 -0.00008 0.00000 -0.14613 -0.14623 -1.63742 D8 1.25388 -0.00009 0.00000 -0.12733 -0.12683 1.12705 D9 3.06150 -0.00018 0.00000 -0.13138 -0.13035 2.93114 D10 -0.05311 0.00012 0.00000 0.19380 0.19353 0.14042 D11 2.10959 0.00009 0.00000 0.19832 0.19754 2.30713 D12 -2.14754 0.00015 0.00000 0.20825 0.20839 -1.93916 D13 -2.22202 0.00017 0.00000 0.20136 0.20184 -2.02018 D14 -0.05931 0.00014 0.00000 0.20588 0.20584 0.14653 D15 1.96673 0.00020 0.00000 0.21582 0.21669 2.18343 D16 2.02926 0.00012 0.00000 0.20781 0.20747 2.23673 D17 -2.09122 0.00010 0.00000 0.21233 0.21148 -1.87974 D18 -0.06517 0.00015 0.00000 0.22226 0.22233 0.15716 D19 -0.60411 -0.00001 0.00000 0.00995 0.01068 -0.59343 D20 2.70502 0.00004 0.00000 0.01631 0.01698 2.72200 D21 2.95356 -0.00004 0.00000 -0.01268 -0.01243 2.94113 D22 -0.02050 0.00001 0.00000 -0.00631 -0.00612 -0.02662 D23 1.20321 -0.00008 0.00000 -0.01335 -0.01410 1.18910 D24 -1.77085 -0.00003 0.00000 -0.00698 -0.00780 -1.77865 D25 -0.86836 -0.00006 0.00000 -0.06628 -0.06721 -0.93556 D26 1.07561 0.00009 0.00000 -0.07555 -0.07633 0.99928 D27 -2.97709 0.00005 0.00000 -0.06830 -0.06902 -3.04611 D28 -2.97189 -0.00008 0.00000 -0.08023 -0.07978 -3.05167 D29 -1.02792 0.00007 0.00000 -0.08950 -0.08890 -1.11683 D30 1.20256 0.00003 0.00000 -0.08225 -0.08160 1.12097 D31 1.19229 -0.00002 0.00000 -0.06918 -0.06930 1.12298 D32 3.13625 0.00013 0.00000 -0.07845 -0.07843 3.05783 D33 -0.91645 0.00009 0.00000 -0.07120 -0.07112 -0.98757 D34 -0.00646 0.00002 0.00000 0.03489 0.03478 0.02832 D35 -2.97884 0.00002 0.00000 0.02919 0.02908 -2.94976 D36 2.96823 -0.00002 0.00000 0.02899 0.02896 2.99720 D37 -0.00414 -0.00002 0.00000 0.02329 0.02326 0.01912 D38 0.58725 0.00006 0.00000 0.03690 0.03598 0.62323 D39 -2.94507 -0.00002 0.00000 -0.00522 -0.00549 -2.95056 D40 -1.19225 0.00000 0.00000 -0.00409 -0.00320 -1.19545 D41 -2.72420 0.00006 0.00000 0.04237 0.04146 -2.68273 D42 0.02667 -0.00002 0.00000 0.00025 -0.00001 0.02666 D43 1.77949 0.00001 0.00000 0.00138 0.00228 1.78177 D44 -0.52956 -0.00007 0.00000 -0.15791 -0.15761 -0.68717 D45 -2.68965 -0.00017 0.00000 -0.17010 -0.16904 -2.85870 D46 1.58133 -0.00011 0.00000 -0.16822 -0.16799 1.41334 D47 2.98605 -0.00003 0.00000 -0.11946 -0.11997 2.86609 D48 0.82596 -0.00012 0.00000 -0.13165 -0.13140 0.69456 D49 -1.18625 -0.00006 0.00000 -0.12976 -0.13035 -1.31659 D50 1.18388 0.00001 0.00000 -0.11837 -0.11955 1.06433 D51 -0.97622 -0.00009 0.00000 -0.13056 -0.13098 -1.10719 D52 -2.98842 -0.00003 0.00000 -0.12868 -0.12992 -3.11835 D53 1.04508 -0.00008 0.00000 -0.09335 -0.09376 0.95132 D54 2.98912 0.00003 0.00000 -0.08737 -0.08792 2.90120 D55 -1.18556 -0.00001 0.00000 -0.09255 -0.09298 -1.27854 D56 -1.06672 -0.00004 0.00000 -0.07891 -0.07812 -1.14484 D57 0.87733 0.00007 0.00000 -0.07293 -0.07228 0.80505 D58 2.98583 0.00003 0.00000 -0.07810 -0.07734 2.90849 D59 -3.12484 0.00001 0.00000 -0.08240 -0.08234 3.07600 D60 -1.18079 0.00012 0.00000 -0.07642 -0.07651 -1.25730 D61 0.92771 0.00008 0.00000 -0.08160 -0.08156 0.84614 D62 1.96720 -0.00017 0.00000 -0.10805 -0.10979 1.85742 D63 0.00950 -0.00011 0.00000 -0.07128 -0.07058 -0.06107 D64 -2.64718 -0.00028 0.00000 -0.11656 -0.11623 -2.76341 D65 -1.17064 -0.00015 0.00000 -0.12276 -0.12448 -1.29513 D66 -3.12834 -0.00009 0.00000 -0.08600 -0.08527 3.06957 D67 0.49816 -0.00026 0.00000 -0.13128 -0.13092 0.36724 D68 -0.00508 0.00013 0.00000 0.06128 0.06040 0.05532 D69 3.13356 0.00011 0.00000 0.07286 0.07208 -3.07754 D70 -0.01097 -0.00008 0.00000 0.10777 0.10759 0.09662 D71 -1.86723 0.00008 0.00000 0.09187 0.09173 -1.77550 D72 1.77300 -0.00002 0.00000 0.10393 0.10332 1.87631 D73 1.84649 -0.00012 0.00000 0.06722 0.06759 1.91408 D74 -0.00977 0.00004 0.00000 0.05132 0.05173 0.04196 D75 -2.65273 -0.00006 0.00000 0.06338 0.06332 -2.58941 D76 -1.81343 0.00004 0.00000 0.11344 0.11410 -1.69933 D77 2.61349 0.00020 0.00000 0.09754 0.09824 2.71174 D78 -0.02947 0.00009 0.00000 0.10959 0.10983 0.08037 D79 -1.93630 0.00004 0.00000 -0.04535 -0.04302 -1.97932 D80 1.20091 0.00015 0.00000 -0.02054 -0.01890 1.18201 D81 0.00703 0.00004 0.00000 -0.01578 -0.01584 -0.00881 D82 -3.13895 0.00014 0.00000 0.00903 0.00829 -3.13066 D83 2.68388 0.00011 0.00000 -0.02612 -0.02555 2.65833 D84 -0.46210 0.00021 0.00000 -0.00131 -0.00143 -0.46353 D85 -0.00104 -0.00010 0.00000 -0.02902 -0.02856 -0.02960 D86 -3.13918 -0.00019 0.00000 -0.04857 -0.04759 3.09642 Item Value Threshold Converged? Maximum Force 0.002291 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.446406 0.001800 NO RMS Displacement 0.097597 0.001200 NO Predicted change in Energy=-8.755849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307326 -0.910834 -1.093979 2 6 0 1.736626 0.506955 -0.943365 3 6 0 2.376240 0.927526 0.218006 4 6 0 2.003786 0.336624 1.428307 5 6 0 1.035465 -0.665522 1.392532 6 6 0 1.016299 -1.599215 0.232516 7 1 0 0.405236 -0.974643 -1.762613 8 1 0 1.863177 1.073877 -1.880740 9 1 0 3.032315 1.810388 0.212052 10 1 0 2.347265 0.757974 2.383769 11 1 0 0.575109 -1.039584 2.321249 12 1 0 0.035017 -2.142618 0.189709 13 1 0 1.803869 -2.381953 0.424216 14 1 0 2.131700 -1.460573 -1.628288 15 6 0 -0.995185 0.884107 -1.447835 16 6 0 -0.158639 1.382079 -0.323570 17 6 0 -0.553695 0.686872 0.835937 18 6 0 -1.598721 -0.288359 0.418635 19 8 0 -1.828224 -0.168314 -0.953111 20 1 0 0.281793 2.380626 -0.359943 21 1 0 -0.540007 1.076624 1.856463 22 8 0 -2.278339 -1.120007 0.999457 23 8 0 -1.114435 1.178585 -2.626945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488996 0.000000 3 C 2.498690 1.390960 0.000000 4 C 2.898816 2.392742 1.397395 0.000000 5 C 2.513329 2.706057 2.390605 1.393995 0.000000 6 C 1.522548 2.517442 2.869507 2.480427 1.489223 7 H 1.124682 2.153810 3.380230 3.802203 3.232287 8 H 2.206137 1.102764 2.165500 3.393096 3.798016 9 H 3.476544 2.170884 1.099962 2.170052 3.392798 10 H 3.995138 3.392007 2.172582 1.099282 2.174790 11 H 3.495211 3.794550 3.396649 2.175411 1.101983 12 H 2.187217 3.346575 3.861076 3.399531 2.151625 13 H 2.171557 3.196965 3.364934 2.904966 2.115235 14 H 1.125740 2.120464 3.028468 3.548105 3.310467 15 C 2.940848 2.803485 3.760774 4.191152 3.820023 16 C 2.828434 2.177618 2.631642 2.972899 2.926356 17 C 3.121000 2.905831 3.004043 2.648449 2.159675 18 C 3.334754 3.689459 4.161604 3.793164 2.833665 19 O 3.225346 3.628256 4.499989 4.539869 3.734965 20 H 3.524804 2.442860 2.613855 3.215749 3.594191 21 H 4.008459 3.653303 3.348324 2.683617 2.394246 22 O 4.157310 4.747790 5.144722 4.543378 3.367842 23 O 3.546912 3.378473 4.510166 5.184329 4.917214 6 7 8 9 10 6 C 0.000000 7 H 2.178078 0.000000 8 H 3.511192 2.517137 0.000000 9 H 3.961077 4.307812 2.507810 0.000000 10 H 3.457701 4.895500 4.303507 2.508630 0.000000 11 H 2.206953 4.087909 4.876736 4.313805 2.525007 12 H 1.122512 2.304949 4.239666 4.960902 4.309735 13 H 1.126808 2.952781 4.154407 4.373765 3.740892 14 H 2.173921 1.798568 2.561107 3.859682 4.589664 15 C 3.610614 2.348450 2.897180 4.453536 5.086165 16 C 3.252357 2.818322 2.570507 3.263821 3.741490 17 C 2.838166 3.229960 3.656689 3.809329 3.288831 18 C 2.931094 3.040505 4.373505 5.088606 4.530714 19 O 3.397719 2.508746 4.003745 5.375659 5.424710 20 H 4.090188 3.638757 2.553663 2.866657 3.798306 21 H 3.495627 4.266016 4.443196 4.000498 2.952276 22 O 3.416501 3.853796 5.500984 6.116394 5.180670 23 O 4.520256 2.773601 3.071475 5.065039 6.104714 11 12 13 14 15 11 H 0.000000 12 H 2.460049 0.000000 13 H 2.628791 1.800309 0.000000 14 H 4.266034 2.857688 2.273585 0.000000 15 C 4.513581 3.592204 4.691101 3.912480 0.000000 16 C 3.660315 3.567134 4.310286 3.876675 1.487198 17 C 2.541850 2.961453 3.891698 4.230280 2.334401 18 C 2.984932 2.481891 3.995096 4.413617 2.285310 19 O 4.154101 2.945434 4.470943 4.219810 1.430488 20 H 4.355762 4.563195 5.061006 4.448108 2.248055 21 H 2.436770 3.670455 4.416656 5.071378 3.341053 22 O 3.145754 2.655757 4.311362 5.144850 3.413532 23 O 5.679741 4.503906 5.522999 4.301147 1.221163 16 17 18 19 20 16 C 0.000000 17 C 1.408488 0.000000 18 C 2.327030 1.489058 0.000000 19 O 2.363801 2.357214 1.395983 0.000000 20 H 1.091970 2.235391 3.356486 3.361713 0.000000 21 H 2.234119 1.092506 2.247533 3.332128 2.699673 22 O 3.536095 2.503188 1.221014 2.218298 4.544962 23 O 2.502098 3.542282 3.414969 2.263924 2.921242 21 22 23 21 H 0.000000 22 O 2.929410 0.000000 23 O 4.521207 4.448482 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847907 0.630637 1.491747 2 6 0 -1.240525 1.399755 0.278728 3 6 0 -2.238683 0.921374 -0.563651 4 6 0 -2.356343 -0.461094 -0.729936 5 6 0 -1.485464 -1.279441 -0.012230 6 6 0 -1.087730 -0.867336 1.362456 7 1 0 0.231511 0.823763 1.741683 8 1 0 -0.993909 2.474537 0.289351 9 1 0 -2.808929 1.606721 -1.207884 10 1 0 -3.004134 -0.875304 -1.515569 11 1 0 -1.409794 -2.356105 -0.234567 12 1 0 -0.182291 -1.443193 1.692004 13 1 0 -1.924460 -1.169512 2.054027 14 1 0 -1.445602 1.032322 2.357021 15 6 0 1.501984 1.092602 -0.215060 16 6 0 0.337303 0.748969 -1.073660 17 6 0 0.254561 -0.655986 -1.129284 18 6 0 1.336318 -1.186360 -0.254184 19 8 0 2.052435 -0.123476 0.299191 20 1 0 -0.016128 1.447879 -1.834587 21 1 0 -0.111160 -1.246594 -1.972492 22 8 0 1.722328 -2.303234 0.053163 23 8 0 2.053215 2.132556 0.110328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208096 0.8836017 0.6762072 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8125397650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998439 -0.037757 -0.000673 0.041146 Ang= -6.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492298578868E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000425837 -0.001339628 -0.000134512 2 6 0.000174505 0.000383990 -0.003279149 3 6 0.001572773 0.001346149 0.003078695 4 6 0.000248955 0.001104326 0.000402993 5 6 0.000703448 -0.001343868 0.001003757 6 6 0.000065278 -0.000257424 -0.000593326 7 1 0.000785113 -0.000759995 -0.000419601 8 1 -0.000393411 -0.000250201 -0.000214149 9 1 -0.000172487 -0.000026090 -0.000157303 10 1 -0.000075116 0.000116648 -0.000042479 11 1 0.000392310 -0.000042281 0.000255322 12 1 -0.000838295 0.000378974 -0.001187079 13 1 -0.000219638 0.000015249 -0.000222460 14 1 0.000177701 -0.000228232 0.000578482 15 6 -0.004959687 -0.006284349 0.003199410 16 6 -0.000385083 -0.000042142 -0.001506024 17 6 0.000540367 -0.000260556 0.000858253 18 6 -0.000563314 0.000464190 0.005710320 19 8 0.005482107 0.012522335 -0.016879869 20 1 -0.000548639 0.000442034 0.000165128 21 1 0.000057530 0.000522265 0.000208735 22 8 -0.000308913 -0.002024524 0.002804369 23 8 -0.001309669 -0.004436870 0.006370488 ------------------------------------------------------------------- Cartesian Forces: Max 0.016879869 RMS 0.003171950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013669428 RMS 0.001654385 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 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 --- -0.06656 0.00176 0.00345 0.00813 0.01019 Eigenvalues --- 0.01077 0.01178 0.01373 0.01860 0.01999 Eigenvalues --- 0.02393 0.02492 0.02789 0.02942 0.03187 Eigenvalues --- 0.03511 0.03696 0.03790 0.03905 0.04062 Eigenvalues --- 0.04127 0.04474 0.04632 0.05219 0.05539 Eigenvalues --- 0.05678 0.06163 0.06368 0.07234 0.08165 Eigenvalues --- 0.08940 0.10370 0.10664 0.11185 0.12074 Eigenvalues --- 0.13230 0.14471 0.15323 0.16263 0.22860 Eigenvalues --- 0.24949 0.29149 0.31356 0.32016 0.34788 Eigenvalues --- 0.37009 0.39485 0.39663 0.40230 0.40253 Eigenvalues --- 0.40529 0.40589 0.40732 0.41088 0.41585 Eigenvalues --- 0.45112 0.45904 0.49735 0.52462 0.62071 Eigenvalues --- 0.68108 0.95203 0.96847 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61678 -0.52047 -0.14982 0.13495 0.13325 D44 D20 R20 D19 D64 1 -0.13003 -0.12374 0.12324 -0.12281 0.12162 RFO step: Lambda0=3.539846816D-06 Lambda=-1.98036830D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03947664 RMS(Int)= 0.00065271 Iteration 2 RMS(Cart)= 0.00083201 RMS(Int)= 0.00016231 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00016231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81379 0.00144 0.00000 0.00106 0.00103 2.81482 R2 2.87720 -0.00063 0.00000 -0.00076 -0.00081 2.87639 R3 2.12534 -0.00034 0.00000 -0.00080 -0.00080 2.12454 R4 2.12734 -0.00003 0.00000 0.00010 0.00010 2.12744 R5 2.62853 0.00332 0.00000 0.00627 0.00641 2.63494 R6 2.08392 0.00001 0.00000 -0.00072 -0.00072 2.08320 R7 4.11510 0.00137 0.00000 -0.00870 -0.00870 4.10640 R8 2.64069 0.00010 0.00000 -0.00156 -0.00140 2.63930 R9 2.07863 -0.00012 0.00000 -0.00074 -0.00074 2.07789 R10 2.63427 0.00127 0.00000 0.00277 0.00279 2.63706 R11 2.07734 -0.00002 0.00000 0.00005 0.00005 2.07739 R12 2.81422 0.00169 0.00000 -0.00193 -0.00194 2.81228 R13 2.08245 0.00007 0.00000 0.00032 0.00032 2.08277 R14 4.08119 0.00105 0.00000 0.00476 0.00470 4.08589 R15 2.12124 0.00059 0.00000 0.00198 0.00198 2.12322 R16 2.12936 -0.00020 0.00000 -0.00057 -0.00057 2.12878 R17 2.81040 -0.00072 0.00000 0.00223 0.00227 2.81267 R18 2.70323 -0.01367 0.00000 -0.04845 -0.04846 2.65477 R19 2.30766 -0.00709 0.00000 -0.00173 -0.00173 2.30593 R20 2.66166 0.00039 0.00000 0.00378 0.00371 2.66536 R21 2.06352 0.00018 0.00000 0.00073 0.00073 2.06425 R22 2.81391 0.00043 0.00000 0.00032 0.00029 2.81420 R23 2.06454 0.00038 0.00000 0.00054 0.00054 2.06508 R24 2.63803 0.00893 0.00000 0.03360 0.03355 2.67158 R25 2.30738 0.00288 0.00000 -0.00089 -0.00089 2.30650 A1 1.97957 -0.00015 0.00000 0.00233 0.00169 1.98126 A2 1.92347 0.00027 0.00000 -0.00183 -0.00166 1.92181 A3 1.87744 0.00029 0.00000 0.00100 0.00122 1.87866 A4 1.91664 -0.00013 0.00000 0.00067 0.00083 1.91747 A5 1.90996 -0.00009 0.00000 -0.00418 -0.00395 1.90601 A6 1.85197 -0.00018 0.00000 0.00195 0.00186 1.85383 A7 2.10010 -0.00002 0.00000 -0.00508 -0.00522 2.09488 A8 2.02263 -0.00028 0.00000 -0.00163 -0.00156 2.02107 A9 1.73201 0.00065 0.00000 0.00479 0.00462 1.73662 A10 2.09614 0.00031 0.00000 0.00280 0.00282 2.09896 A11 1.61187 -0.00085 0.00000 0.00109 0.00107 1.61294 A12 1.70642 0.00022 0.00000 0.00457 0.00471 1.71114 A13 2.06319 -0.00029 0.00000 -0.00083 -0.00097 2.06222 A14 2.10881 -0.00002 0.00000 -0.00235 -0.00228 2.10653 A15 2.09794 0.00033 0.00000 0.00314 0.00320 2.10114 A16 2.05659 -0.00004 0.00000 0.00254 0.00229 2.05889 A17 2.10300 0.00001 0.00000 -0.00049 -0.00037 2.10264 A18 2.11169 0.00004 0.00000 -0.00205 -0.00193 2.10976 A19 2.07106 0.00017 0.00000 0.00983 0.00962 2.08068 A20 2.10899 -0.00027 0.00000 -0.00334 -0.00328 2.10571 A21 1.63842 -0.00048 0.00000 -0.01267 -0.01275 1.62568 A22 2.02447 0.00017 0.00000 -0.00107 -0.00100 2.02347 A23 1.75421 0.00037 0.00000 -0.00145 -0.00154 1.75268 A24 1.69347 -0.00004 0.00000 0.00129 0.00144 1.69491 A25 1.97438 0.00053 0.00000 0.00521 0.00456 1.97894 A26 1.93130 -0.00098 0.00000 -0.01056 -0.01045 1.92084 A27 1.90571 -0.00020 0.00000 -0.00442 -0.00416 1.90155 A28 1.92247 0.00063 0.00000 0.00748 0.00774 1.93021 A29 1.86922 -0.00028 0.00000 -0.00188 -0.00172 1.86750 A30 1.85585 0.00030 0.00000 0.00430 0.00417 1.86002 A31 1.88859 0.00417 0.00000 0.01727 0.01727 1.90585 A32 2.35197 0.00181 0.00000 0.00211 0.00210 2.35407 A33 2.04258 -0.00599 0.00000 -0.01938 -0.01938 2.02320 A34 1.71110 0.00054 0.00000 0.02170 0.02211 1.73320 A35 1.85466 0.00018 0.00000 0.01281 0.01223 1.86688 A36 1.57777 -0.00031 0.00000 -0.01150 -0.01130 1.56647 A37 1.87474 -0.00061 0.00000 -0.00704 -0.00722 1.86752 A38 2.10353 0.00026 0.00000 -0.00250 -0.00261 2.10092 A39 2.20422 0.00021 0.00000 0.00000 0.00007 2.20428 A40 1.89110 -0.00008 0.00000 -0.00819 -0.00870 1.88240 A41 1.75027 0.00112 0.00000 -0.00262 -0.00256 1.74772 A42 1.54423 -0.00024 0.00000 0.00960 0.00986 1.55409 A43 1.86440 -0.00111 0.00000 0.00116 0.00128 1.86568 A44 2.20110 0.00051 0.00000 -0.00439 -0.00440 2.19670 A45 2.09928 0.00029 0.00000 0.00351 0.00348 2.10276 A46 1.91181 -0.00217 0.00000 -0.00972 -0.00985 1.90196 A47 2.35096 -0.00098 0.00000 0.00135 0.00137 2.35234 A48 2.02027 0.00315 0.00000 0.00859 0.00861 2.02889 A49 1.88322 -0.00025 0.00000 -0.00006 -0.00018 1.88303 D1 0.47726 0.00017 0.00000 0.04456 0.04455 0.52182 D2 -3.04145 0.00026 0.00000 0.03424 0.03433 -3.00712 D3 -1.23735 0.00079 0.00000 0.04159 0.04178 -1.19558 D4 2.63413 0.00009 0.00000 0.04574 0.04560 2.67973 D5 -0.88458 0.00018 0.00000 0.03542 0.03538 -0.84921 D6 0.91952 0.00071 0.00000 0.04277 0.04282 0.96234 D7 -1.63742 0.00018 0.00000 0.04766 0.04761 -1.58981 D8 1.12705 0.00027 0.00000 0.03733 0.03739 1.16443 D9 2.93114 0.00080 0.00000 0.04468 0.04484 2.97598 D10 0.14042 -0.00048 0.00000 -0.06553 -0.06559 0.07483 D11 2.30713 -0.00001 0.00000 -0.05994 -0.06009 2.24704 D12 -1.93916 -0.00033 0.00000 -0.06347 -0.06348 -2.00263 D13 -2.02018 -0.00062 0.00000 -0.06534 -0.06528 -2.08545 D14 0.14653 -0.00015 0.00000 -0.05975 -0.05977 0.08676 D15 2.18343 -0.00047 0.00000 -0.06327 -0.06316 2.12027 D16 2.23673 -0.00027 0.00000 -0.06567 -0.06572 2.17102 D17 -1.87974 0.00020 0.00000 -0.06008 -0.06021 -1.93996 D18 0.15716 -0.00012 0.00000 -0.06361 -0.06360 0.09355 D19 -0.59343 0.00011 0.00000 -0.00271 -0.00265 -0.59607 D20 2.72200 -0.00007 0.00000 -0.00280 -0.00269 2.71931 D21 2.94113 0.00015 0.00000 0.00910 0.00908 2.95021 D22 -0.02662 -0.00003 0.00000 0.00901 0.00903 -0.01759 D23 1.18910 0.00035 0.00000 0.00272 0.00251 1.19162 D24 -1.77865 0.00017 0.00000 0.00263 0.00247 -1.77619 D25 -0.93556 0.00023 0.00000 0.03360 0.03336 -0.90221 D26 0.99928 -0.00017 0.00000 0.03734 0.03731 1.03659 D27 -3.04611 -0.00002 0.00000 0.03606 0.03597 -3.01014 D28 -3.05167 0.00035 0.00000 0.03786 0.03779 -3.01388 D29 -1.11683 -0.00006 0.00000 0.04160 0.04174 -1.07508 D30 1.12097 0.00009 0.00000 0.04032 0.04040 1.16137 D31 1.12298 0.00016 0.00000 0.03422 0.03409 1.15708 D32 3.05783 -0.00025 0.00000 0.03796 0.03805 3.09588 D33 -0.98757 -0.00010 0.00000 0.03669 0.03671 -0.95086 D34 0.02832 -0.00018 0.00000 -0.01208 -0.01209 0.01623 D35 -2.94976 -0.00023 0.00000 -0.01194 -0.01191 -2.96167 D36 2.99720 -0.00004 0.00000 -0.01256 -0.01260 2.98459 D37 0.01912 -0.00009 0.00000 -0.01242 -0.01242 0.00670 D38 0.62323 -0.00025 0.00000 -0.01230 -0.01239 0.61084 D39 -2.95056 -0.00004 0.00000 0.00163 0.00163 -2.94893 D40 -1.19545 -0.00043 0.00000 -0.00531 -0.00509 -1.20054 D41 -2.68273 -0.00020 0.00000 -0.01229 -0.01242 -2.69515 D42 0.02666 0.00001 0.00000 0.00164 0.00160 0.02826 D43 1.78177 -0.00038 0.00000 -0.00529 -0.00512 1.77665 D44 -0.68717 0.00025 0.00000 0.05362 0.05363 -0.63354 D45 -2.85870 0.00065 0.00000 0.05790 0.05803 -2.80067 D46 1.41334 0.00013 0.00000 0.05001 0.05005 1.46338 D47 2.86609 0.00015 0.00000 0.04107 0.04097 2.90705 D48 0.69456 0.00056 0.00000 0.04535 0.04537 0.73993 D49 -1.31659 0.00003 0.00000 0.03746 0.03738 -1.27921 D50 1.06433 -0.00005 0.00000 0.04070 0.04045 1.10478 D51 -1.10719 0.00036 0.00000 0.04498 0.04485 -1.06234 D52 -3.11835 -0.00017 0.00000 0.03709 0.03686 -3.08148 D53 0.95132 0.00081 0.00000 0.04700 0.04684 0.99815 D54 2.90120 0.00003 0.00000 0.04447 0.04434 2.94555 D55 -1.27854 0.00037 0.00000 0.04972 0.04962 -1.22892 D56 -1.14484 0.00068 0.00000 0.04032 0.04036 -1.10447 D57 0.80505 -0.00009 0.00000 0.03779 0.03787 0.84292 D58 2.90849 0.00025 0.00000 0.04304 0.04315 2.95164 D59 3.07600 0.00043 0.00000 0.04142 0.04138 3.11738 D60 -1.25730 -0.00034 0.00000 0.03890 0.03889 -1.21841 D61 0.84614 -0.00001 0.00000 0.04415 0.04416 0.89031 D62 1.85742 0.00053 0.00000 0.04459 0.04427 1.90168 D63 -0.06107 0.00028 0.00000 0.02425 0.02446 -0.03661 D64 -2.76341 0.00054 0.00000 0.04368 0.04377 -2.71963 D65 -1.29513 0.00031 0.00000 0.04321 0.04285 -1.25228 D66 3.06957 0.00007 0.00000 0.02287 0.02304 3.09262 D67 0.36724 0.00033 0.00000 0.04230 0.04235 0.40959 D68 0.05532 -0.00030 0.00000 -0.02084 -0.02103 0.03429 D69 -3.07754 -0.00017 0.00000 -0.01985 -0.02002 -3.09756 D70 0.09662 -0.00012 0.00000 -0.05099 -0.05108 0.04554 D71 -1.77550 -0.00086 0.00000 -0.04509 -0.04511 -1.82061 D72 1.87631 -0.00025 0.00000 -0.04705 -0.04720 1.82911 D73 1.91408 0.00033 0.00000 -0.02439 -0.02431 1.88977 D74 0.04196 -0.00042 0.00000 -0.01849 -0.01834 0.02362 D75 -2.58941 0.00020 0.00000 -0.02045 -0.02043 -2.60984 D76 -1.69933 0.00004 0.00000 -0.04625 -0.04615 -1.74547 D77 2.71174 -0.00070 0.00000 -0.04035 -0.04018 2.67156 D78 0.08037 -0.00009 0.00000 -0.04231 -0.04227 0.03810 D79 -1.97932 0.00005 0.00000 0.01493 0.01545 -1.96387 D80 1.18201 -0.00016 0.00000 -0.00004 0.00030 1.18231 D81 -0.00881 0.00006 0.00000 0.00528 0.00532 -0.00349 D82 -3.13066 -0.00015 0.00000 -0.00969 -0.00983 -3.14050 D83 2.65833 -0.00040 0.00000 0.00438 0.00455 2.66288 D84 -0.46353 -0.00061 0.00000 -0.01059 -0.01060 -0.47413 D85 -0.02960 0.00018 0.00000 0.01009 0.01014 -0.01946 D86 3.09642 0.00031 0.00000 0.02186 0.02209 3.11850 Item Value Threshold Converged? Maximum Force 0.013669 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.179126 0.001800 NO RMS Displacement 0.039466 0.001200 NO Predicted change in Energy=-1.117915D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.347873 -0.902169 -1.108821 2 6 0 1.750298 0.522249 -0.942032 3 6 0 2.374552 0.937907 0.233445 4 6 0 1.998278 0.326244 1.431333 5 6 0 1.032671 -0.679752 1.377319 6 6 0 0.999546 -1.592428 0.202307 7 1 0 0.482388 -0.978357 -1.822328 8 1 0 1.882845 1.095656 -1.874173 9 1 0 3.017694 1.829730 0.242359 10 1 0 2.335677 0.733300 2.395151 11 1 0 0.571351 -1.065904 2.300798 12 1 0 -0.002535 -2.093782 0.119462 13 1 0 1.751701 -2.408018 0.397462 14 1 0 2.205799 -1.444218 -1.596215 15 6 0 -1.014196 0.838328 -1.432876 16 6 0 -0.158288 1.365502 -0.335221 17 6 0 -0.545656 0.699220 0.846042 18 6 0 -1.618059 -0.262673 0.468595 19 8 0 -1.860970 -0.158539 -0.920219 20 1 0 0.269233 2.368545 -0.401354 21 1 0 -0.501238 1.111043 1.857289 22 8 0 -2.296990 -1.075065 1.075885 23 8 0 -1.137998 1.083796 -2.621748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489541 0.000000 3 C 2.498325 1.394350 0.000000 4 C 2.895584 2.394321 1.396657 0.000000 5 C 2.515892 2.709093 2.392888 1.395472 0.000000 6 C 1.522119 2.518928 2.879967 2.487825 1.488196 7 H 1.124260 2.152751 3.388002 3.819191 3.260325 8 H 2.205280 1.102384 2.169957 3.395834 3.800930 9 H 3.475235 2.172229 1.099572 2.171022 3.394988 10 H 3.991032 3.394702 2.171715 1.099308 2.174977 11 H 3.500757 3.798433 3.397167 2.174894 1.102154 12 H 2.179959 3.323073 3.854177 3.403055 2.157159 13 H 2.167844 3.221912 3.407354 2.933578 2.112824 14 H 1.125792 2.121893 3.008430 3.513352 3.286721 15 C 2.951899 2.825466 3.777586 4.188189 3.793603 16 C 2.830072 2.173015 2.630874 2.975155 2.921342 17 C 3.157750 2.915464 2.993303 2.636906 2.162160 18 C 3.419641 3.735211 4.175839 3.788348 2.833037 19 O 3.299277 3.674943 4.524686 4.545174 3.731421 20 H 3.515898 2.427899 2.623369 3.243352 3.610904 21 H 4.033614 3.640369 3.307116 2.654228 2.406283 22 O 4.252983 4.796243 5.156072 4.532035 3.366568 23 O 3.523146 3.388072 4.528953 5.180499 4.880004 6 7 8 9 10 6 C 0.000000 7 H 2.178000 0.000000 8 H 3.509669 2.503098 0.000000 9 H 3.973120 4.309996 2.511266 0.000000 10 H 3.464509 4.914426 4.308536 2.510341 0.000000 11 H 2.205503 4.125015 4.880855 4.313520 2.521683 12 H 1.123560 2.291260 4.207345 4.952861 4.317220 13 H 1.126504 2.929600 4.177710 4.425529 3.768245 14 H 2.170643 1.799527 2.575367 3.841648 4.548566 15 C 3.554934 2.385745 2.941736 4.477212 5.087875 16 C 3.221624 2.848795 2.570490 3.261283 3.751596 17 C 2.837903 3.315319 3.668017 3.786812 3.271541 18 C 2.948052 3.189422 4.426054 5.091123 4.509502 19 O 3.390966 2.641444 4.061919 5.395013 5.422076 20 H 4.072722 3.642301 2.528476 2.873800 3.842481 21 H 3.507146 4.344272 4.428081 3.937942 2.912056 22 O 3.449341 4.016707 5.557508 6.113793 5.145120 23 O 4.439206 2.741751 3.111993 5.101892 6.112163 11 12 13 14 15 11 H 0.000000 12 H 2.478731 0.000000 13 H 2.610974 1.803711 0.000000 14 H 4.242788 2.870927 2.260501 0.000000 15 C 4.481114 3.468498 4.641022 3.950324 0.000000 16 C 3.659604 3.492512 4.292358 3.882465 1.488402 17 C 2.545522 2.936623 3.890244 4.257868 2.330740 18 C 2.965748 2.466732 3.995353 4.503485 2.278695 19 O 4.136962 2.877478 4.455091 4.318396 1.404844 20 H 4.380450 4.500829 5.064719 4.440173 2.247841 21 H 2.467032 3.679626 4.426129 5.077804 3.341061 22 O 3.118955 2.686457 4.316124 5.248952 3.405953 23 O 5.636891 4.347471 5.445985 4.315501 1.220245 16 17 18 19 20 16 C 0.000000 17 C 1.410449 0.000000 18 C 2.329808 1.489212 0.000000 19 O 2.358824 2.363362 1.413739 0.000000 20 H 1.092356 2.237562 3.352907 3.345614 0.000000 21 H 2.233711 1.092791 2.250079 3.342942 2.697481 22 O 3.538592 2.503615 1.220545 2.239323 4.541606 23 O 2.503477 3.538973 3.404946 2.227394 2.925923 21 22 23 21 H 0.000000 22 O 2.935028 0.000000 23 O 4.524155 4.435812 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911833 0.701302 1.469072 2 6 0 -1.307538 1.385189 0.206358 3 6 0 -2.274226 0.816276 -0.621931 4 6 0 -2.332869 -0.576600 -0.706251 5 6 0 -1.431862 -1.317091 0.060041 6 6 0 -1.036496 -0.814297 1.403771 7 1 0 0.138684 0.986412 1.750300 8 1 0 -1.108088 2.468578 0.164664 9 1 0 -2.859292 1.440431 -1.312717 10 1 0 -2.959141 -1.063142 -1.467525 11 1 0 -1.313220 -2.400595 -0.103321 12 1 0 -0.077692 -1.294580 1.739044 13 1 0 -1.832916 -1.147381 2.127498 14 1 0 -1.574442 1.092339 2.290928 15 6 0 1.471065 1.108443 -0.224959 16 6 0 0.314725 0.727686 -1.081255 17 6 0 0.270553 -0.681741 -1.111730 18 6 0 1.380618 -1.168355 -0.246445 19 8 0 2.072560 -0.055037 0.283080 20 1 0 -0.039067 1.402792 -1.863754 21 1 0 -0.094968 -1.293016 -1.940541 22 8 0 1.797530 -2.268097 0.079869 23 8 0 1.988325 2.163545 0.103976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216524 0.8792366 0.6746584 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5279115415 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.016272 0.000923 -0.015266 Ang= 2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501941650082E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383588 -0.000101695 -0.000292744 2 6 -0.000037172 0.000172363 -0.000408666 3 6 -0.000057840 0.000068508 0.000937421 4 6 0.000248721 0.000048038 -0.000291798 5 6 -0.000370652 0.000755761 0.000997576 6 6 0.000463127 -0.000547813 -0.001162932 7 1 0.000283459 -0.000265844 -0.000382151 8 1 -0.000403779 0.000075864 -0.000037894 9 1 0.000071722 -0.000050033 0.000002426 10 1 -0.000081712 0.000015717 -0.000006141 11 1 0.000376468 -0.000093444 0.000215356 12 1 -0.000193703 0.000444642 0.000214023 13 1 -0.000427115 -0.000497914 0.000013535 14 1 0.000190318 0.000134828 0.000169121 15 6 0.001529039 0.001886427 -0.000131519 16 6 0.000510202 -0.000287483 -0.000930773 17 6 0.000229549 -0.000617009 -0.000291710 18 6 -0.000321638 0.000335906 -0.001292020 19 8 -0.001991927 -0.002932264 0.005326557 20 1 -0.000497828 0.000219972 0.000371493 21 1 -0.000361679 0.000060911 0.000003882 22 8 0.000420473 0.000556234 -0.001196678 23 8 0.000805554 0.000618327 -0.001826363 ------------------------------------------------------------------- Cartesian Forces: Max 0.005326557 RMS 0.000961887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766830 RMS 0.000490356 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 17 18 21 22 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 --- -0.06682 -0.00152 0.00531 0.00789 0.00980 Eigenvalues --- 0.01101 0.01164 0.01359 0.01861 0.01997 Eigenvalues --- 0.02393 0.02506 0.02810 0.02975 0.03198 Eigenvalues --- 0.03516 0.03711 0.03817 0.03921 0.04081 Eigenvalues --- 0.04144 0.04533 0.04673 0.05304 0.05551 Eigenvalues --- 0.05715 0.06182 0.06440 0.07241 0.08200 Eigenvalues --- 0.09023 0.10425 0.10677 0.11188 0.12122 Eigenvalues --- 0.13360 0.14544 0.15463 0.16330 0.22963 Eigenvalues --- 0.26415 0.29249 0.31558 0.32432 0.34932 Eigenvalues --- 0.37094 0.39557 0.39671 0.40232 0.40256 Eigenvalues --- 0.40536 0.40593 0.40740 0.41094 0.41604 Eigenvalues --- 0.45141 0.45935 0.49833 0.52613 0.62191 Eigenvalues --- 0.68250 0.95483 0.96925 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61480 -0.52115 -0.15136 0.13625 0.13405 D44 R20 D20 D64 D19 1 -0.12796 0.12348 -0.12298 0.12288 -0.12222 RFO step: Lambda0=2.558855991D-06 Lambda=-2.03587183D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08844810 RMS(Int)= 0.00292031 Iteration 2 RMS(Cart)= 0.00376702 RMS(Int)= 0.00082289 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00082288 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81482 0.00033 0.00000 0.00133 0.00123 2.81606 R2 2.87639 0.00021 0.00000 0.00075 0.00049 2.87688 R3 2.12454 0.00004 0.00000 -0.00044 -0.00044 2.12411 R4 2.12744 0.00001 0.00000 0.00039 0.00039 2.12783 R5 2.63494 0.00071 0.00000 0.00207 0.00241 2.63735 R6 2.08320 0.00002 0.00000 -0.00026 -0.00026 2.08294 R7 4.10640 -0.00027 0.00000 -0.02010 -0.02036 4.08604 R8 2.63930 -0.00028 0.00000 -0.00106 -0.00032 2.63898 R9 2.07789 0.00000 0.00000 0.00019 0.00019 2.07808 R10 2.63706 -0.00001 0.00000 -0.00590 -0.00554 2.63152 R11 2.07739 -0.00002 0.00000 0.00037 0.00037 2.07776 R12 2.81228 0.00121 0.00000 0.01732 0.01720 2.82948 R13 2.08277 0.00006 0.00000 -0.00035 -0.00035 2.08242 R14 4.08589 -0.00007 0.00000 0.04723 0.04721 4.13310 R15 2.12322 -0.00004 0.00000 0.00022 0.00022 2.12344 R16 2.12878 0.00008 0.00000 -0.00056 -0.00056 2.12822 R17 2.81267 -0.00052 0.00000 -0.00087 -0.00094 2.81173 R18 2.65477 0.00377 0.00000 0.03983 0.03986 2.69463 R19 2.30593 0.00182 0.00000 0.00148 0.00148 2.30741 R20 2.66536 0.00025 0.00000 -0.00021 -0.00077 2.66460 R21 2.06425 -0.00002 0.00000 0.00198 0.00198 2.06623 R22 2.81420 -0.00044 0.00000 -0.00985 -0.00982 2.80438 R23 2.06508 0.00001 0.00000 -0.00083 -0.00083 2.06424 R24 2.67158 -0.00296 0.00000 -0.03198 -0.03188 2.63970 R25 2.30650 -0.00120 0.00000 -0.00090 -0.00090 2.30560 A1 1.98126 -0.00014 0.00000 -0.00306 -0.00499 1.97627 A2 1.92181 -0.00001 0.00000 0.00446 0.00512 1.92693 A3 1.87866 0.00005 0.00000 -0.00574 -0.00521 1.87345 A4 1.91747 0.00018 0.00000 0.00110 0.00124 1.91871 A5 1.90601 0.00001 0.00000 0.00233 0.00332 1.90933 A6 1.85383 -0.00009 0.00000 0.00104 0.00075 1.85458 A7 2.09488 0.00007 0.00000 -0.01143 -0.01169 2.08319 A8 2.02107 -0.00015 0.00000 0.00294 0.00291 2.02398 A9 1.73662 -0.00001 0.00000 -0.00417 -0.00489 1.73173 A10 2.09896 0.00012 0.00000 -0.00132 -0.00123 2.09773 A11 1.61294 -0.00002 0.00000 0.03202 0.03121 1.64415 A12 1.71114 -0.00007 0.00000 -0.00378 -0.00250 1.70864 A13 2.06222 0.00010 0.00000 0.00526 0.00455 2.06677 A14 2.10653 -0.00002 0.00000 -0.00286 -0.00250 2.10403 A15 2.10114 -0.00007 0.00000 -0.00326 -0.00302 2.09812 A16 2.05889 0.00006 0.00000 0.00087 0.00019 2.05907 A17 2.10264 0.00000 0.00000 -0.00028 -0.00004 2.10260 A18 2.10976 -0.00008 0.00000 -0.00129 -0.00095 2.10881 A19 2.08068 -0.00003 0.00000 0.00938 0.00891 2.08959 A20 2.10571 -0.00011 0.00000 0.00312 0.00335 2.10906 A21 1.62568 0.00015 0.00000 -0.02189 -0.02249 1.60319 A22 2.02347 0.00012 0.00000 -0.00264 -0.00261 2.02086 A23 1.75268 -0.00025 0.00000 -0.00808 -0.00886 1.74381 A24 1.69491 0.00011 0.00000 0.00614 0.00732 1.70223 A25 1.97894 -0.00002 0.00000 0.00839 0.00653 1.98547 A26 1.92084 0.00015 0.00000 0.00241 0.00260 1.92344 A27 1.90155 0.00008 0.00000 0.00268 0.00360 1.90514 A28 1.93021 -0.00020 0.00000 -0.01233 -0.01175 1.91846 A29 1.86750 0.00005 0.00000 0.00070 0.00122 1.86872 A30 1.86002 -0.00007 0.00000 -0.00231 -0.00261 1.85741 A31 1.90585 -0.00105 0.00000 -0.01112 -0.01147 1.89439 A32 2.35407 -0.00048 0.00000 -0.00200 -0.00184 2.35224 A33 2.02320 0.00154 0.00000 0.01320 0.01336 2.03656 A34 1.73320 -0.00022 0.00000 0.04467 0.04588 1.77908 A35 1.86688 0.00009 0.00000 0.01627 0.01259 1.87948 A36 1.56647 0.00020 0.00000 -0.01825 -0.01659 1.54988 A37 1.86752 0.00003 0.00000 -0.00220 -0.00230 1.86522 A38 2.10092 0.00016 0.00000 -0.00562 -0.00604 2.09489 A39 2.20428 -0.00024 0.00000 -0.01082 -0.01084 2.19345 A40 1.88240 -0.00003 0.00000 -0.01085 -0.01440 1.86800 A41 1.74772 -0.00014 0.00000 -0.04096 -0.03922 1.70850 A42 1.55409 0.00016 0.00000 0.01958 0.02098 1.57507 A43 1.86568 0.00030 0.00000 0.00718 0.00716 1.87283 A44 2.19670 -0.00007 0.00000 -0.00178 -0.00172 2.19498 A45 2.10276 -0.00025 0.00000 0.00885 0.00857 2.11133 A46 1.90196 0.00059 0.00000 0.00617 0.00596 1.90791 A47 2.35234 0.00050 0.00000 0.00707 0.00715 2.35949 A48 2.02889 -0.00108 0.00000 -0.01320 -0.01313 2.01575 A49 1.88303 0.00014 0.00000 0.00164 0.00136 1.88439 D1 0.52182 -0.00004 0.00000 0.08154 0.08161 0.60342 D2 -3.00712 0.00010 0.00000 0.05484 0.05543 -2.95169 D3 -1.19558 -0.00003 0.00000 0.04911 0.05077 -1.14481 D4 2.67973 0.00008 0.00000 0.08416 0.08350 2.76323 D5 -0.84921 0.00023 0.00000 0.05746 0.05733 -0.79188 D6 0.96234 0.00010 0.00000 0.05174 0.05266 1.01500 D7 -1.58981 -0.00001 0.00000 0.08455 0.08416 -1.50565 D8 1.16443 0.00014 0.00000 0.05785 0.05799 1.22242 D9 2.97598 0.00001 0.00000 0.05212 0.05333 3.02931 D10 0.07483 -0.00010 0.00000 -0.11133 -0.11127 -0.03644 D11 2.24704 -0.00026 0.00000 -0.11949 -0.11990 2.12714 D12 -2.00263 -0.00021 0.00000 -0.11936 -0.11949 -2.12212 D13 -2.08545 -0.00012 0.00000 -0.11578 -0.11529 -2.20075 D14 0.08676 -0.00028 0.00000 -0.12394 -0.12393 -0.03717 D15 2.12027 -0.00023 0.00000 -0.12381 -0.12351 1.99676 D16 2.17102 -0.00011 0.00000 -0.11900 -0.11882 2.05220 D17 -1.93996 -0.00028 0.00000 -0.12715 -0.12745 -2.06741 D18 0.09355 -0.00022 0.00000 -0.12703 -0.12704 -0.03348 D19 -0.59607 0.00000 0.00000 -0.01619 -0.01616 -0.61223 D20 2.71931 -0.00004 0.00000 -0.01027 -0.00968 2.70962 D21 2.95021 -0.00009 0.00000 0.01090 0.01035 2.96057 D22 -0.01759 -0.00013 0.00000 0.01682 0.01683 -0.00076 D23 1.19162 -0.00001 0.00000 -0.00376 -0.00541 1.18621 D24 -1.77619 -0.00005 0.00000 0.00216 0.00107 -1.77512 D25 -0.90221 0.00026 0.00000 0.09858 0.09822 -0.80399 D26 1.03659 0.00024 0.00000 0.11839 0.11861 1.15520 D27 -3.01014 0.00008 0.00000 0.10360 0.10346 -2.90669 D28 -3.01388 0.00019 0.00000 0.10385 0.10396 -2.90992 D29 -1.07508 0.00017 0.00000 0.12366 0.12436 -0.95073 D30 1.16137 0.00001 0.00000 0.10887 0.10920 1.27057 D31 1.15708 0.00008 0.00000 0.09961 0.09940 1.25647 D32 3.09588 0.00006 0.00000 0.11942 0.11979 -3.06752 D33 -0.95086 -0.00010 0.00000 0.10463 0.10464 -0.84622 D34 0.01623 -0.00011 0.00000 -0.01769 -0.01768 -0.00145 D35 -2.96167 -0.00002 0.00000 -0.01276 -0.01222 -2.97389 D36 2.98459 -0.00007 0.00000 -0.02355 -0.02408 2.96051 D37 0.00670 0.00002 0.00000 -0.01862 -0.01863 -0.01193 D38 0.61084 -0.00003 0.00000 -0.01885 -0.01885 0.59199 D39 -2.94893 -0.00003 0.00000 0.00730 0.00782 -2.94111 D40 -1.20054 0.00018 0.00000 0.00162 0.00315 -1.19739 D41 -2.69515 -0.00011 0.00000 -0.02371 -0.02423 -2.71939 D42 0.02826 -0.00011 0.00000 0.00245 0.00244 0.03070 D43 1.77665 0.00009 0.00000 -0.00324 -0.00223 1.77442 D44 -0.63354 0.00008 0.00000 0.08597 0.08587 -0.54767 D45 -2.80067 0.00005 0.00000 0.08610 0.08673 -2.71394 D46 1.46338 0.00021 0.00000 0.09486 0.09519 1.55857 D47 2.90705 0.00013 0.00000 0.05984 0.05927 2.96633 D48 0.73993 0.00011 0.00000 0.05996 0.06013 0.80006 D49 -1.27921 0.00026 0.00000 0.06873 0.06860 -1.21061 D50 1.10478 0.00010 0.00000 0.05796 0.05642 1.16121 D51 -1.06234 0.00007 0.00000 0.05808 0.05728 -1.00506 D52 -3.08148 0.00023 0.00000 0.06684 0.06575 -3.01573 D53 0.99815 -0.00006 0.00000 0.11573 0.11506 1.11321 D54 2.94555 0.00020 0.00000 0.10306 0.10300 3.04855 D55 -1.22892 -0.00004 0.00000 0.11240 0.11206 -1.11686 D56 -1.10447 -0.00003 0.00000 0.11283 0.11255 -0.99193 D57 0.84292 0.00023 0.00000 0.10015 0.10049 0.94341 D58 2.95164 0.00000 0.00000 0.10949 0.10955 3.06119 D59 3.11738 -0.00013 0.00000 0.11583 0.11542 -3.05038 D60 -1.21841 0.00013 0.00000 0.10316 0.10337 -1.11504 D61 0.89031 -0.00010 0.00000 0.11250 0.11243 1.00273 D62 1.90168 0.00017 0.00000 0.07790 0.07520 1.97689 D63 -0.03661 0.00015 0.00000 0.04342 0.04363 0.00702 D64 -2.71963 0.00030 0.00000 0.08211 0.08176 -2.63787 D65 -1.25228 0.00022 0.00000 0.08688 0.08477 -1.16751 D66 3.09262 0.00019 0.00000 0.05240 0.05320 -3.13737 D67 0.40959 0.00035 0.00000 0.09109 0.09133 0.50092 D68 0.03429 -0.00009 0.00000 -0.03659 -0.03741 -0.00312 D69 -3.09756 -0.00012 0.00000 -0.04358 -0.04493 3.14069 D70 0.04554 0.00007 0.00000 -0.13469 -0.13449 -0.08896 D71 -1.82061 0.00011 0.00000 -0.08699 -0.08748 -1.90810 D72 1.82911 0.00023 0.00000 -0.11836 -0.11920 1.70991 D73 1.88977 -0.00013 0.00000 -0.07896 -0.07852 1.81125 D74 0.02362 -0.00008 0.00000 -0.03125 -0.03151 -0.00788 D75 -2.60984 0.00003 0.00000 -0.06263 -0.06322 -2.67306 D76 -1.74547 -0.00015 0.00000 -0.11863 -0.11758 -1.86306 D77 2.67156 -0.00011 0.00000 -0.07093 -0.07057 2.60099 D78 0.03810 0.00001 0.00000 -0.10231 -0.10229 -0.06419 D79 -1.96387 0.00005 0.00000 0.03632 0.03873 -1.92514 D80 1.18231 -0.00002 0.00000 0.02345 0.02547 1.20778 D81 -0.00349 0.00006 0.00000 0.01029 0.00975 0.00626 D82 -3.14050 -0.00001 0.00000 -0.00258 -0.00350 3.13919 D83 2.66288 0.00000 0.00000 0.03594 0.03605 2.69893 D84 -0.47413 -0.00007 0.00000 0.02307 0.02280 -0.45133 D85 -0.01946 0.00002 0.00000 0.01677 0.01766 -0.00179 D86 3.11850 0.00008 0.00000 0.02700 0.02806 -3.13662 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.000490 0.000300 NO Maximum Displacement 0.435163 0.001800 NO RMS Displacement 0.088392 0.001200 NO Predicted change in Energy=-1.255098D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416019 -0.865171 -1.144505 2 6 0 1.776935 0.563937 -0.925256 3 6 0 2.375839 0.941655 0.277415 4 6 0 1.987307 0.286465 1.447862 5 6 0 1.019095 -0.709448 1.348379 6 6 0 0.964345 -1.572172 0.125838 7 1 0 0.621243 -0.951883 -1.934601 8 1 0 1.930037 1.167985 -1.834449 9 1 0 3.004918 1.842083 0.330025 10 1 0 2.315229 0.657412 2.429582 11 1 0 0.541612 -1.125242 2.250297 12 1 0 -0.073085 -1.983080 -0.006614 13 1 0 1.635359 -2.456636 0.315065 14 1 0 2.327631 -1.382175 -1.556258 15 6 0 -1.042112 0.725156 -1.421866 16 6 0 -0.169278 1.333339 -0.381612 17 6 0 -0.532147 0.749437 0.849489 18 6 0 -1.632348 -0.208349 0.576537 19 8 0 -1.918528 -0.205873 -0.790698 20 1 0 0.218850 2.346528 -0.517008 21 1 0 -0.420295 1.211661 1.832885 22 8 0 -2.305815 -0.968534 1.252650 23 8 0 -1.156832 0.853517 -2.630698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490194 0.000000 3 C 2.491531 1.395626 0.000000 4 C 2.893613 2.398528 1.396487 0.000000 5 C 2.529084 2.713899 2.390367 1.392541 0.000000 6 C 1.522377 2.515564 2.886973 2.499745 1.497296 7 H 1.124029 2.156875 3.399574 3.852361 3.315873 8 H 2.207705 1.102246 2.170238 3.399106 3.805911 9 H 3.468149 2.171941 1.099673 2.169111 3.389815 10 H 3.987597 3.399034 2.171702 1.099504 2.171927 11 H 3.515239 3.803089 3.395396 2.174132 1.101967 12 H 2.182189 3.279295 3.825177 3.392867 2.156619 13 H 2.170534 3.268379 3.478234 2.988595 2.121364 14 H 1.125997 2.118674 2.960551 3.453247 3.256032 15 C 2.940830 2.866992 3.823195 4.195851 3.739107 16 C 2.815781 2.162239 2.658073 3.015589 2.928836 17 C 3.221540 2.918218 2.969949 2.630598 2.187142 18 C 3.561733 3.804605 4.180615 3.755789 2.806598 19 O 3.417464 3.777190 4.571572 4.528696 3.668633 20 H 3.484534 2.402484 2.693952 3.351420 3.668658 21 H 4.068185 3.585347 3.211036 2.607830 2.448928 22 O 4.428215 4.874484 5.149543 4.477056 3.336364 23 O 3.432524 3.405786 4.576532 5.180908 4.796933 6 7 8 9 10 6 C 0.000000 7 H 2.178964 0.000000 8 H 3.504818 2.493354 0.000000 9 H 3.982809 4.314705 2.508929 0.000000 10 H 3.478960 4.950303 4.311730 2.507441 0.000000 11 H 2.211736 4.189244 4.885874 4.308171 2.521054 12 H 1.123678 2.294034 4.157246 4.921311 4.314081 13 H 1.126208 2.890279 4.224349 4.511641 3.825009 14 H 2.173498 1.800015 2.595917 3.796395 4.477386 15 C 3.420377 2.417045 3.033149 4.549187 5.109793 16 C 3.159842 2.873837 2.558360 3.292532 3.812147 17 C 2.855351 3.460629 3.666205 3.738255 3.257716 18 C 2.967483 3.455044 4.516385 5.076345 4.445973 19 O 3.319302 2.883658 4.217625 5.448896 5.388892 20 H 4.040449 3.612618 2.460240 2.955352 3.991280 21 H 3.546965 4.467625 4.356066 3.793165 2.854177 22 O 3.511130 4.327415 5.660154 6.079037 5.038146 23 O 4.240502 2.627846 3.203383 5.202240 6.140040 11 12 13 14 15 11 H 0.000000 12 H 2.491463 0.000000 13 H 2.591142 1.801809 0.000000 14 H 4.212570 2.919918 2.266177 0.000000 15 C 4.406466 3.205697 4.506616 3.976691 0.000000 16 C 3.671094 3.338939 4.255114 3.871481 1.487903 17 C 2.574810 2.900052 3.906738 4.302292 2.328026 18 C 2.892796 2.433318 3.975057 4.648453 2.283293 19 O 4.018106 2.679349 4.349570 4.472095 1.425936 20 H 4.451443 4.369352 5.076341 4.407973 2.244469 21 H 2.561369 3.702794 4.470559 5.075960 3.349142 22 O 3.021208 2.756834 4.315828 5.434141 3.408602 23 O 5.533924 4.013304 5.237458 4.277175 1.221028 16 17 18 19 20 16 C 0.000000 17 C 1.410044 0.000000 18 C 2.331400 1.484014 0.000000 19 O 2.365671 2.350506 1.396866 0.000000 20 H 1.093402 2.232042 3.339187 3.340366 0.000000 21 H 2.231997 1.092351 2.250314 3.337258 2.686713 22 O 3.540371 2.501972 1.220069 2.215156 4.527170 23 O 2.502774 3.537338 3.411749 2.255679 2.930745 21 22 23 21 H 0.000000 22 O 2.940257 0.000000 23 O 4.538097 4.440769 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.024080 0.859601 1.382894 2 6 0 -1.442479 1.328629 0.031734 3 6 0 -2.342469 0.562290 -0.710233 4 6 0 -2.273118 -0.828702 -0.607718 5 6 0 -1.304764 -1.374430 0.231117 6 6 0 -0.919940 -0.655641 1.486962 7 1 0 -0.047311 1.331930 1.676606 8 1 0 -1.353804 2.411835 -0.151971 9 1 0 -2.970616 1.029630 -1.482441 10 1 0 -2.853133 -1.467586 -1.289127 11 1 0 -1.080397 -2.453071 0.208183 12 1 0 0.118893 -0.952995 1.795277 13 1 0 -1.609515 -1.018496 2.300083 14 1 0 -1.789154 1.233335 2.119679 15 6 0 1.405741 1.156491 -0.246924 16 6 0 0.282825 0.692170 -1.105598 17 6 0 0.310719 -0.717498 -1.088825 18 6 0 1.452058 -1.126289 -0.232943 19 8 0 2.091012 0.013627 0.260579 20 1 0 -0.064069 1.313257 -1.935925 21 1 0 -0.062220 -1.372856 -1.879175 22 8 0 1.928277 -2.191324 0.124108 23 8 0 1.836256 2.248359 0.089814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2194230 0.8785030 0.6733401 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2801527224 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998841 0.036758 -0.000383 -0.031067 Ang= 5.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497164097109E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000945719 0.000282257 0.001127067 2 6 0.001894095 -0.001373037 0.000821484 3 6 -0.000911670 0.001925491 -0.001826826 4 6 -0.000515032 -0.000477811 -0.000388334 5 6 -0.000637229 -0.002968001 -0.004707639 6 6 0.000589291 0.002488213 0.004620570 7 1 0.000204324 0.000120925 -0.000022630 8 1 -0.000522186 -0.000044651 -0.000017223 9 1 0.000365676 -0.000195339 -0.000049991 10 1 0.000044351 0.000083055 -0.000005089 11 1 0.000080479 0.000046293 -0.000148056 12 1 -0.000032364 0.000172712 -0.000232473 13 1 -0.000227516 0.000177239 -0.000081115 14 1 -0.000021704 -0.000174657 0.000285197 15 6 -0.004782526 -0.005046726 0.001652578 16 6 -0.000792890 0.001351697 0.001665432 17 6 0.002745716 0.001182853 0.001043042 18 6 0.001177911 -0.000581477 0.003750418 19 8 0.005493071 0.007913459 -0.017889727 20 1 0.000393760 -0.000221570 -0.000061980 21 1 -0.000191095 -0.000426325 0.000111821 22 8 -0.001796519 -0.002116820 0.005026251 23 8 -0.001612223 -0.002117782 0.005327221 ------------------------------------------------------------------- Cartesian Forces: Max 0.017889727 RMS 0.003047552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011264158 RMS 0.001559197 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 19 20 21 22 23 24 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 --- -0.06744 -0.00008 0.00227 0.00752 0.00996 Eigenvalues --- 0.01107 0.01133 0.01360 0.01860 0.01989 Eigenvalues --- 0.02396 0.02497 0.02811 0.02963 0.03200 Eigenvalues --- 0.03521 0.03734 0.03828 0.03916 0.04057 Eigenvalues --- 0.04170 0.04510 0.04674 0.05297 0.05590 Eigenvalues --- 0.05707 0.06180 0.06544 0.07238 0.08231 Eigenvalues --- 0.09137 0.10473 0.10679 0.11180 0.12200 Eigenvalues --- 0.13423 0.14675 0.15646 0.16434 0.23069 Eigenvalues --- 0.27313 0.29312 0.31941 0.32825 0.35163 Eigenvalues --- 0.37258 0.39651 0.39708 0.40235 0.40263 Eigenvalues --- 0.40547 0.40603 0.40764 0.41112 0.41636 Eigenvalues --- 0.45202 0.45982 0.50039 0.52853 0.62434 Eigenvalues --- 0.68544 0.95680 0.96959 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61959 -0.51535 -0.15303 0.13569 0.13459 D44 D64 D19 R20 D20 1 -0.13414 0.12596 -0.12327 0.12297 -0.12252 RFO step: Lambda0=1.102359941D-06 Lambda=-1.27533070D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01984089 RMS(Int)= 0.00018356 Iteration 2 RMS(Cart)= 0.00020483 RMS(Int)= 0.00004125 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81606 -0.00056 0.00000 -0.00190 -0.00192 2.81414 R2 2.87688 -0.00051 0.00000 -0.00076 -0.00080 2.87608 R3 2.12411 -0.00014 0.00000 -0.00033 -0.00033 2.12378 R4 2.12783 -0.00004 0.00000 0.00049 0.00049 2.12832 R5 2.63735 -0.00169 0.00000 -0.00351 -0.00350 2.63385 R6 2.08294 -0.00008 0.00000 0.00016 0.00016 2.08310 R7 4.08604 0.00022 0.00000 -0.00065 -0.00069 4.08535 R8 2.63898 0.00055 0.00000 0.00164 0.00168 2.64066 R9 2.07808 0.00005 0.00000 -0.00038 -0.00038 2.07770 R10 2.63152 0.00019 0.00000 0.00205 0.00208 2.63361 R11 2.07776 0.00004 0.00000 0.00005 0.00005 2.07781 R12 2.82948 -0.00525 0.00000 -0.01794 -0.01795 2.81153 R13 2.08242 -0.00017 0.00000 0.00054 0.00054 2.08296 R14 4.13310 -0.00087 0.00000 -0.01208 -0.01204 4.12106 R15 2.12344 -0.00001 0.00000 0.00121 0.00121 2.12465 R16 2.12822 -0.00029 0.00000 0.00002 0.00002 2.12824 R17 2.81173 0.00118 0.00000 0.00343 0.00345 2.81517 R18 2.69463 -0.01126 0.00000 -0.03671 -0.03672 2.65791 R19 2.30741 -0.00535 0.00000 -0.00111 -0.00111 2.30630 R20 2.66460 -0.00079 0.00000 -0.00077 -0.00075 2.66385 R21 2.06623 -0.00006 0.00000 -0.00066 -0.00066 2.06557 R22 2.80438 0.00177 0.00000 0.00761 0.00761 2.81199 R23 2.06424 -0.00010 0.00000 -0.00062 -0.00062 2.06363 R24 2.63970 0.00996 0.00000 0.03054 0.03052 2.67021 R25 2.30560 0.00510 0.00000 0.00159 0.00159 2.30719 A1 1.97627 0.00018 0.00000 0.00373 0.00364 1.97991 A2 1.92693 -0.00009 0.00000 -0.00208 -0.00206 1.92487 A3 1.87345 0.00003 0.00000 -0.00057 -0.00054 1.87291 A4 1.91871 0.00004 0.00000 0.00334 0.00335 1.92206 A5 1.90933 -0.00022 0.00000 -0.00509 -0.00505 1.90429 A6 1.85458 0.00006 0.00000 0.00027 0.00026 1.85484 A7 2.08319 0.00001 0.00000 0.00509 0.00510 2.08829 A8 2.02398 0.00036 0.00000 -0.00173 -0.00175 2.02223 A9 1.73173 -0.00039 0.00000 0.00368 0.00367 1.73540 A10 2.09773 -0.00023 0.00000 0.00044 0.00042 2.09815 A11 1.64415 0.00010 0.00000 -0.01112 -0.01119 1.63295 A12 1.70864 -0.00006 0.00000 -0.00132 -0.00125 1.70739 A13 2.06677 -0.00083 0.00000 -0.00567 -0.00574 2.06103 A14 2.10403 0.00042 0.00000 0.00534 0.00535 2.10938 A15 2.09812 0.00047 0.00000 0.00227 0.00227 2.10039 A16 2.05907 0.00027 0.00000 0.00238 0.00236 2.06143 A17 2.10260 -0.00022 0.00000 -0.00161 -0.00161 2.10099 A18 2.10881 -0.00002 0.00000 -0.00073 -0.00072 2.10810 A19 2.08959 0.00029 0.00000 0.00238 0.00238 2.09196 A20 2.10906 0.00017 0.00000 -0.00082 -0.00082 2.10824 A21 1.60319 -0.00048 0.00000 -0.00303 -0.00307 1.60012 A22 2.02086 -0.00042 0.00000 -0.00070 -0.00069 2.02016 A23 1.74381 0.00047 0.00000 0.00494 0.00492 1.74873 A24 1.70223 -0.00004 0.00000 -0.00407 -0.00402 1.69820 A25 1.98547 0.00036 0.00000 -0.00253 -0.00261 1.98286 A26 1.92344 -0.00023 0.00000 -0.00204 -0.00202 1.92142 A27 1.90514 -0.00014 0.00000 -0.00075 -0.00071 1.90444 A28 1.91846 -0.00011 0.00000 0.00278 0.00280 1.92126 A29 1.86872 0.00003 0.00000 0.00541 0.00544 1.87415 A30 1.85741 0.00009 0.00000 -0.00275 -0.00277 1.85464 A31 1.89439 0.00332 0.00000 0.01160 0.01161 1.90600 A32 2.35224 0.00135 0.00000 0.00095 0.00095 2.35318 A33 2.03656 -0.00467 0.00000 -0.01256 -0.01256 2.02400 A34 1.77908 0.00004 0.00000 -0.01472 -0.01471 1.76437 A35 1.87948 -0.00044 0.00000 -0.00420 -0.00441 1.87507 A36 1.54988 0.00002 0.00000 0.01328 0.01335 1.56324 A37 1.86522 0.00006 0.00000 -0.00064 -0.00064 1.86458 A38 2.09489 -0.00025 0.00000 -0.00238 -0.00235 2.09253 A39 2.19345 0.00038 0.00000 0.00484 0.00482 2.19826 A40 1.86800 0.00029 0.00000 0.00558 0.00544 1.87344 A41 1.70850 -0.00011 0.00000 0.00374 0.00382 1.71232 A42 1.57507 -0.00001 0.00000 -0.00592 -0.00588 1.56919 A43 1.87283 -0.00076 0.00000 -0.00276 -0.00273 1.87010 A44 2.19498 0.00032 0.00000 0.00451 0.00451 2.19948 A45 2.11133 0.00039 0.00000 -0.00313 -0.00315 2.10818 A46 1.90791 -0.00220 0.00000 -0.00725 -0.00728 1.90064 A47 2.35949 -0.00191 0.00000 -0.00753 -0.00752 2.35197 A48 2.01575 0.00412 0.00000 0.01481 0.01482 2.03058 A49 1.88439 -0.00042 0.00000 -0.00091 -0.00094 1.88345 D1 0.60342 -0.00011 0.00000 -0.01940 -0.01941 0.58401 D2 -2.95169 0.00018 0.00000 -0.00984 -0.00982 -2.96151 D3 -1.14481 0.00000 0.00000 -0.00986 -0.00977 -1.15458 D4 2.76323 0.00000 0.00000 -0.01386 -0.01391 2.74932 D5 -0.79188 0.00029 0.00000 -0.00430 -0.00432 -0.79620 D6 1.01500 0.00011 0.00000 -0.00433 -0.00427 1.01073 D7 -1.50565 0.00003 0.00000 -0.01494 -0.01497 -1.52062 D8 1.22242 0.00032 0.00000 -0.00538 -0.00538 1.21705 D9 3.02931 0.00015 0.00000 -0.00541 -0.00533 3.02397 D10 -0.03644 0.00015 0.00000 0.02216 0.02217 -0.01427 D11 2.12714 0.00010 0.00000 0.02237 0.02236 2.14950 D12 -2.12212 -0.00001 0.00000 0.01745 0.01745 -2.10467 D13 -2.20075 0.00012 0.00000 0.01962 0.01963 -2.18111 D14 -0.03717 0.00006 0.00000 0.01983 0.01983 -0.01734 D15 1.99676 -0.00005 0.00000 0.01491 0.01492 2.01167 D16 2.05220 0.00015 0.00000 0.02033 0.02033 2.07253 D17 -2.06741 0.00009 0.00000 0.02054 0.02053 -2.04688 D18 -0.03348 -0.00001 0.00000 0.01562 0.01562 -0.01786 D19 -0.61223 0.00066 0.00000 0.00937 0.00936 -0.60287 D20 2.70962 0.00027 0.00000 -0.00304 -0.00301 2.70661 D21 2.96057 0.00021 0.00000 -0.00015 -0.00020 2.96036 D22 -0.00076 -0.00018 0.00000 -0.01256 -0.01257 -0.01333 D23 1.18621 0.00026 0.00000 0.00809 0.00798 1.19419 D24 -1.77512 -0.00013 0.00000 -0.00431 -0.00439 -1.77950 D25 -0.80399 -0.00062 0.00000 -0.02130 -0.02135 -0.82534 D26 1.15520 -0.00070 0.00000 -0.02986 -0.02982 1.12539 D27 -2.90669 -0.00038 0.00000 -0.02048 -0.02046 -2.92714 D28 -2.90992 -0.00058 0.00000 -0.02463 -0.02465 -2.93457 D29 -0.95073 -0.00066 0.00000 -0.03319 -0.03312 -0.98384 D30 1.27057 -0.00034 0.00000 -0.02380 -0.02376 1.24681 D31 1.25647 -0.00036 0.00000 -0.02255 -0.02260 1.23387 D32 -3.06752 -0.00043 0.00000 -0.03111 -0.03107 -3.09859 D33 -0.84622 -0.00011 0.00000 -0.02173 -0.02172 -0.86794 D34 -0.00145 -0.00001 0.00000 0.00300 0.00300 0.00155 D35 -2.97389 -0.00013 0.00000 0.00281 0.00284 -2.97105 D36 2.96051 0.00038 0.00000 0.01569 0.01564 2.97615 D37 -0.01193 0.00026 0.00000 0.01550 0.01548 0.00355 D38 0.59199 0.00003 0.00000 0.00095 0.00097 0.59296 D39 -2.94111 0.00005 0.00000 0.00336 0.00339 -2.93772 D40 -1.19739 -0.00027 0.00000 -0.00338 -0.00331 -1.20070 D41 -2.71939 0.00013 0.00000 0.00106 0.00104 -2.71834 D42 0.03070 0.00015 0.00000 0.00346 0.00346 0.03416 D43 1.77442 -0.00017 0.00000 -0.00327 -0.00324 1.77118 D44 -0.54767 0.00015 0.00000 -0.01295 -0.01296 -0.56063 D45 -2.71394 0.00027 0.00000 -0.01057 -0.01054 -2.72448 D46 1.55857 0.00021 0.00000 -0.01170 -0.01169 1.54688 D47 2.96633 0.00001 0.00000 -0.01517 -0.01519 2.95114 D48 0.80006 0.00013 0.00000 -0.01278 -0.01277 0.78729 D49 -1.21061 0.00007 0.00000 -0.01391 -0.01392 -1.22453 D50 1.16121 -0.00007 0.00000 -0.01295 -0.01300 1.14821 D51 -1.00506 0.00005 0.00000 -0.01056 -0.01059 -1.01565 D52 -3.01573 -0.00001 0.00000 -0.01169 -0.01173 -3.02747 D53 1.11321 0.00016 0.00000 -0.02280 -0.02285 1.09036 D54 3.04855 -0.00062 0.00000 -0.02287 -0.02287 3.02568 D55 -1.11686 -0.00024 0.00000 -0.02668 -0.02670 -1.14356 D56 -0.99193 -0.00009 0.00000 -0.02526 -0.02529 -1.01722 D57 0.94341 -0.00087 0.00000 -0.02533 -0.02531 0.91810 D58 3.06119 -0.00049 0.00000 -0.02914 -0.02914 3.03204 D59 -3.05038 0.00025 0.00000 -0.02464 -0.02467 -3.07505 D60 -1.11504 -0.00054 0.00000 -0.02471 -0.02469 -1.13973 D61 1.00273 -0.00016 0.00000 -0.02852 -0.02852 0.97421 D62 1.97689 -0.00034 0.00000 -0.01731 -0.01744 1.95945 D63 0.00702 0.00011 0.00000 -0.00629 -0.00630 0.00072 D64 -2.63787 -0.00035 0.00000 -0.01105 -0.01107 -2.64894 D65 -1.16751 -0.00031 0.00000 -0.01667 -0.01677 -1.18427 D66 -3.13737 0.00014 0.00000 -0.00565 -0.00563 3.14018 D67 0.50092 -0.00033 0.00000 -0.01041 -0.01040 0.49052 D68 -0.00312 0.00000 0.00000 0.00564 0.00560 0.00248 D69 3.14069 -0.00003 0.00000 0.00512 0.00506 -3.13743 D70 -0.08896 -0.00034 0.00000 0.02858 0.02859 -0.06037 D71 -1.90810 -0.00003 0.00000 0.02325 0.02322 -1.88488 D72 1.70991 0.00003 0.00000 0.02744 0.02741 1.73732 D73 1.81125 -0.00046 0.00000 0.00980 0.00980 1.82106 D74 -0.00788 -0.00015 0.00000 0.00448 0.00444 -0.00345 D75 -2.67306 -0.00009 0.00000 0.00867 0.00863 -2.66444 D76 -1.86306 -0.00020 0.00000 0.01212 0.01217 -1.85089 D77 2.60099 0.00011 0.00000 0.00679 0.00680 2.60779 D78 -0.06419 0.00017 0.00000 0.01098 0.01099 -0.05320 D79 -1.92514 0.00009 0.00000 -0.00787 -0.00779 -1.93293 D80 1.20778 0.00016 0.00000 -0.00234 -0.00227 1.20551 D81 0.00626 0.00016 0.00000 -0.00113 -0.00116 0.00510 D82 3.13919 0.00023 0.00000 0.00440 0.00435 -3.13964 D83 2.69893 0.00010 0.00000 -0.00257 -0.00258 2.69635 D84 -0.45133 0.00017 0.00000 0.00296 0.00294 -0.44839 D85 -0.00179 -0.00010 0.00000 -0.00288 -0.00283 -0.00463 D86 -3.13662 -0.00013 0.00000 -0.00710 -0.00710 3.13946 Item Value Threshold Converged? Maximum Force 0.011264 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.086471 0.001800 NO RMS Displacement 0.019862 0.001200 NO Predicted change in Energy=-6.543092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398940 -0.873157 -1.133932 2 6 0 1.768764 0.554703 -0.928747 3 6 0 2.371616 0.946078 0.265403 4 6 0 1.986407 0.295998 1.440849 5 6 0 1.023244 -0.707242 1.351014 6 6 0 0.970188 -1.577372 0.145364 7 1 0 0.592086 -0.958831 -1.911554 8 1 0 1.914342 1.150198 -1.844894 9 1 0 3.007632 1.841862 0.308945 10 1 0 2.313135 0.676457 2.419352 11 1 0 0.547663 -1.115726 2.257618 12 1 0 -0.062340 -2.005221 0.023231 13 1 0 1.654194 -2.452467 0.331668 14 1 0 2.302249 -1.395752 -1.557467 15 6 0 -1.033124 0.749535 -1.422245 16 6 0 -0.164188 1.344296 -0.368445 17 6 0 -0.529897 0.739773 0.851357 18 6 0 -1.625131 -0.222420 0.553180 19 8 0 -1.898044 -0.190033 -0.832852 20 1 0 0.223944 2.358750 -0.490926 21 1 0 -0.431773 1.185084 1.843620 22 8 0 -2.297484 -0.993179 1.219886 23 8 0 -1.148444 0.899276 -2.627965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489179 0.000000 3 C 2.492761 1.393772 0.000000 4 C 2.888173 2.393592 1.397377 0.000000 5 C 2.518657 2.710280 2.393768 1.393644 0.000000 6 C 1.521954 2.517376 2.888981 2.494093 1.487795 7 H 1.123854 2.154359 3.396255 3.841527 3.300537 8 H 2.205691 1.102330 2.168898 3.395726 3.802363 9 H 3.470031 2.173351 1.099473 2.171130 3.394353 10 H 3.982824 3.394250 2.171546 1.099531 2.172507 11 H 3.505157 3.799255 3.398052 2.174870 1.102255 12 H 2.180810 3.288224 3.833139 3.391551 2.150873 13 H 2.169644 3.262643 3.474074 2.982400 2.117304 14 H 1.126257 2.117585 2.968473 3.457120 3.251025 15 C 2.937889 2.851679 3.805133 4.185758 3.747241 16 C 2.818943 2.161874 2.643982 2.999588 2.928368 17 C 3.203643 2.913222 2.967268 2.622255 2.180770 18 C 3.523466 3.783987 4.173990 3.754986 2.808110 19 O 3.380446 3.742901 4.552682 4.527130 3.683843 20 H 3.498471 2.415108 2.679585 3.330612 3.664960 21 H 4.056315 3.595242 3.225970 2.607737 2.437341 22 O 4.383881 4.852518 5.145119 4.479121 3.335594 23 O 3.444244 3.393549 4.556819 5.171700 4.809304 6 7 8 9 10 6 C 0.000000 7 H 2.180932 0.000000 8 H 3.506022 2.490141 0.000000 9 H 3.983604 4.313856 2.512509 0.000000 10 H 3.471926 4.938919 4.308974 2.508847 0.000000 11 H 2.203012 4.172359 4.881887 4.312319 2.520906 12 H 1.124315 2.294907 4.165793 4.930153 4.309951 13 H 1.126217 2.896733 4.217142 4.502618 3.818742 14 H 2.169564 1.800260 2.591322 3.803052 4.484335 15 C 3.447484 2.408162 3.004449 4.529669 5.095160 16 C 3.175995 2.873591 2.556924 3.281291 3.788792 17 C 2.849182 3.431876 3.662310 3.744719 3.247375 18 C 2.955992 3.396067 4.490290 5.077736 4.449777 19 O 3.332922 2.820531 4.165901 5.431202 5.390887 20 H 4.056452 3.627679 2.480176 2.942089 3.957847 21 H 3.532808 4.443646 4.371568 3.823100 2.850384 22 O 3.489062 4.261069 5.632620 6.083710 5.048188 23 O 4.279455 2.644854 3.171249 5.175604 6.124343 11 12 13 14 15 11 H 0.000000 12 H 2.481087 0.000000 13 H 2.592406 1.800458 0.000000 14 H 4.208546 2.908838 2.259524 0.000000 15 C 4.418085 3.258912 4.533288 3.968029 0.000000 16 C 3.668056 3.373877 4.267560 3.873622 1.489726 17 C 2.565459 2.905064 3.902656 4.287651 2.328647 18 C 2.902436 2.429310 3.971920 4.610408 2.279797 19 O 4.048381 2.719853 4.369566 4.429593 1.406506 20 H 4.441990 4.403472 5.086264 4.421895 2.244359 21 H 2.534643 3.691659 4.457469 5.069811 3.349209 22 O 3.030968 2.729850 4.305137 5.388256 3.408300 23 O 5.550309 4.079775 5.277157 4.280234 1.220443 16 17 18 19 20 16 C 0.000000 17 C 1.409647 0.000000 18 C 2.332026 1.488040 0.000000 19 O 2.361376 2.360704 1.413017 0.000000 20 H 1.093054 2.234074 3.342406 3.334073 0.000000 21 H 2.233871 1.092024 2.251756 3.347297 2.693987 22 O 3.540838 2.502659 1.220911 2.240162 4.529890 23 O 2.504443 3.537473 3.406628 2.229557 2.929240 21 22 23 21 H 0.000000 22 O 2.935090 0.000000 23 O 4.537662 4.439328 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.991764 0.824585 1.403851 2 6 0 -1.405773 1.346192 0.071869 3 6 0 -2.322340 0.628957 -0.694995 4 6 0 -2.285070 -0.766422 -0.630258 5 6 0 -1.335010 -1.360196 0.198634 6 6 0 -0.942083 -0.695112 1.470171 7 1 0 0.002287 1.257276 1.699973 8 1 0 -1.286568 2.431802 -0.077707 9 1 0 -2.945437 1.133643 -1.447247 10 1 0 -2.875752 -1.371631 -1.332956 11 1 0 -1.135169 -2.442749 0.142864 12 1 0 0.083152 -1.034714 1.782658 13 1 0 -1.650096 -1.052733 2.269664 14 1 0 -1.737783 1.202342 2.158312 15 6 0 1.421039 1.140110 -0.242361 16 6 0 0.288827 0.699142 -1.104293 17 6 0 0.294799 -0.710471 -1.096486 18 6 0 1.430470 -1.139658 -0.236071 19 8 0 2.084546 0.008368 0.264765 20 1 0 -0.049630 1.334895 -1.926504 21 1 0 -0.080581 -1.358681 -1.891112 22 8 0 1.887255 -2.217716 0.109995 23 8 0 1.872825 2.221572 0.097951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197363 0.8815436 0.6757086 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5836330115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 -0.008607 -0.000232 0.008137 Ang= -1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502695540557E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089529 -0.000571654 -0.000082561 2 6 0.000612558 0.000133711 -0.001174174 3 6 0.000173562 0.000068575 0.000996770 4 6 0.000329248 -0.000064205 0.000043824 5 6 0.000070667 0.001203863 0.001016146 6 6 -0.000508821 -0.000824832 -0.000897820 7 1 0.000009565 -0.000141461 0.000002751 8 1 -0.000390855 -0.000002375 -0.000162656 9 1 -0.000089996 0.000015942 -0.000058945 10 1 0.000010794 -0.000019621 -0.000001044 11 1 0.000385339 0.000142108 0.000322377 12 1 -0.000011845 0.000046984 -0.000247842 13 1 0.000003960 -0.000012425 0.000076985 14 1 -0.000007992 -0.000018250 -0.000052763 15 6 0.001038443 0.000865021 -0.000385783 16 6 -0.000970609 0.000958833 0.000321633 17 6 -0.000722880 -0.001163717 -0.000663649 18 6 -0.000059802 0.000157352 -0.000933719 19 8 -0.000737524 -0.002107912 0.003977864 20 1 0.000643147 -0.000232616 0.000230765 21 1 -0.000405751 -0.000072910 0.000141178 22 8 0.000423177 0.001018880 -0.001586356 23 8 0.000116085 0.000620709 -0.000882984 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977864 RMS 0.000776812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002582882 RMS 0.000393611 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 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 --- -0.06719 -0.00786 0.00403 0.00815 0.00988 Eigenvalues --- 0.01099 0.01155 0.01345 0.01860 0.01984 Eigenvalues --- 0.02396 0.02489 0.02808 0.02946 0.03201 Eigenvalues --- 0.03517 0.03718 0.03827 0.03918 0.04055 Eigenvalues --- 0.04169 0.04476 0.04667 0.05247 0.05622 Eigenvalues --- 0.05717 0.06178 0.06591 0.07247 0.08226 Eigenvalues --- 0.09138 0.10472 0.10679 0.11212 0.12190 Eigenvalues --- 0.13380 0.14659 0.15750 0.16448 0.23068 Eigenvalues --- 0.28480 0.29399 0.32095 0.33887 0.35224 Eigenvalues --- 0.37277 0.39654 0.39714 0.40235 0.40266 Eigenvalues --- 0.40545 0.40600 0.40793 0.41121 0.41632 Eigenvalues --- 0.45232 0.45987 0.50003 0.52931 0.62426 Eigenvalues --- 0.68533 0.96259 0.97009 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D38 D41 1 -0.61622 -0.51750 -0.15022 0.13761 0.13654 D44 R20 D19 R5 D64 1 -0.13537 0.12380 -0.12372 0.12294 0.12208 RFO step: Lambda0=3.851705677D-07 Lambda=-7.94170702D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09468819 RMS(Int)= 0.00306982 Iteration 2 RMS(Cart)= 0.00410528 RMS(Int)= 0.00102136 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00102135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81414 0.00063 0.00000 0.00734 0.00736 2.82150 R2 2.87608 0.00006 0.00000 0.00152 0.00165 2.87773 R3 2.12378 0.00000 0.00000 -0.00059 -0.00059 2.12319 R4 2.12832 0.00002 0.00000 0.00024 0.00024 2.12855 R5 2.63385 0.00096 0.00000 0.00747 0.00773 2.64158 R6 2.08310 0.00008 0.00000 0.00034 0.00034 2.08344 R7 4.08535 0.00038 0.00000 0.00855 0.00851 4.09386 R8 2.64066 -0.00003 0.00000 -0.00382 -0.00334 2.63732 R9 2.07770 -0.00004 0.00000 -0.00034 -0.00034 2.07736 R10 2.63361 0.00006 0.00000 -0.00141 -0.00122 2.63239 R11 2.07781 0.00000 0.00000 -0.00024 -0.00024 2.07758 R12 2.81153 0.00146 0.00000 0.01831 0.01839 2.82991 R13 2.08296 0.00005 0.00000 -0.00101 -0.00101 2.08195 R14 4.12106 0.00024 0.00000 0.02030 0.01998 4.14103 R15 2.12465 0.00002 0.00000 -0.00188 -0.00188 2.12277 R16 2.12824 0.00002 0.00000 -0.00008 -0.00008 2.12816 R17 2.81517 -0.00027 0.00000 -0.00246 -0.00244 2.81274 R18 2.65791 0.00207 0.00000 0.02821 0.02825 2.68616 R19 2.30630 0.00094 0.00000 0.00167 0.00167 2.30797 R20 2.66385 0.00005 0.00000 0.00254 0.00192 2.66576 R21 2.06557 -0.00001 0.00000 -0.00101 -0.00101 2.06456 R22 2.81199 -0.00070 0.00000 -0.01019 -0.01022 2.80176 R23 2.06363 0.00006 0.00000 0.00150 0.00150 2.06513 R24 2.67021 -0.00258 0.00000 -0.03158 -0.03158 2.63864 R25 2.30719 -0.00174 0.00000 -0.00503 -0.00503 2.30216 A1 1.97991 -0.00014 0.00000 0.00284 0.00126 1.98117 A2 1.92487 0.00014 0.00000 0.00386 0.00430 1.92917 A3 1.87291 0.00003 0.00000 -0.00024 0.00028 1.87319 A4 1.92206 -0.00008 0.00000 -0.00207 -0.00209 1.91997 A5 1.90429 0.00011 0.00000 -0.00211 -0.00115 1.90314 A6 1.85484 -0.00006 0.00000 -0.00267 -0.00292 1.85193 A7 2.08829 -0.00004 0.00000 0.00490 0.00487 2.09316 A8 2.02223 -0.00005 0.00000 -0.00810 -0.00796 2.01427 A9 1.73540 0.00010 0.00000 0.01544 0.01414 1.74954 A10 2.09815 0.00014 0.00000 0.01131 0.01119 2.10934 A11 1.63295 -0.00020 0.00000 -0.02346 -0.02415 1.60880 A12 1.70739 -0.00002 0.00000 -0.01080 -0.00913 1.69827 A13 2.06103 0.00018 0.00000 0.00629 0.00558 2.06661 A14 2.10938 -0.00015 0.00000 -0.00580 -0.00547 2.10391 A15 2.10039 -0.00004 0.00000 0.00150 0.00169 2.10208 A16 2.06143 -0.00009 0.00000 -0.00150 -0.00218 2.05925 A17 2.10099 0.00005 0.00000 0.00043 0.00064 2.10163 A18 2.10810 0.00002 0.00000 0.00071 0.00106 2.10916 A19 2.09196 -0.00001 0.00000 -0.01082 -0.01080 2.08117 A20 2.10824 -0.00013 0.00000 -0.00621 -0.00608 2.10217 A21 1.60012 0.00025 0.00000 0.02855 0.02762 1.62774 A22 2.02016 0.00010 0.00000 0.01450 0.01454 2.03470 A23 1.74873 -0.00018 0.00000 -0.01288 -0.01403 1.73470 A24 1.69820 0.00003 0.00000 -0.01067 -0.00888 1.68932 A25 1.98286 0.00005 0.00000 -0.00273 -0.00453 1.97833 A26 1.92142 -0.00016 0.00000 -0.00150 -0.00152 1.91989 A27 1.90444 0.00001 0.00000 -0.00161 -0.00054 1.90389 A28 1.92126 0.00016 0.00000 0.00745 0.00813 1.92939 A29 1.87415 -0.00010 0.00000 -0.00628 -0.00586 1.86829 A30 1.85464 0.00003 0.00000 0.00500 0.00474 1.85937 A31 1.90600 -0.00068 0.00000 -0.01100 -0.01115 1.89485 A32 2.35318 -0.00023 0.00000 -0.00191 -0.00184 2.35135 A33 2.02400 0.00091 0.00000 0.01291 0.01299 2.03699 A34 1.76437 -0.00017 0.00000 -0.06378 -0.06171 1.70266 A35 1.87507 0.00018 0.00000 -0.00472 -0.00973 1.86534 A36 1.56324 -0.00010 0.00000 0.04450 0.04639 1.60963 A37 1.86458 -0.00011 0.00000 0.00167 0.00145 1.86603 A38 2.09253 0.00019 0.00000 0.00929 0.00948 2.10201 A39 2.19826 -0.00002 0.00000 -0.00248 -0.00228 2.19599 A40 1.87344 -0.00005 0.00000 0.01167 0.00688 1.88033 A41 1.71232 0.00021 0.00000 0.04647 0.04805 1.76037 A42 1.56919 -0.00007 0.00000 -0.03267 -0.03051 1.53868 A43 1.87010 0.00008 0.00000 -0.00203 -0.00186 1.86824 A44 2.19948 -0.00003 0.00000 0.00235 0.00253 2.20201 A45 2.10818 -0.00008 0.00000 -0.00985 -0.01002 2.09816 A46 1.90064 0.00066 0.00000 0.01107 0.01087 1.91150 A47 2.35197 0.00060 0.00000 0.01370 0.01379 2.36576 A48 2.03058 -0.00126 0.00000 -0.02476 -0.02466 2.00592 A49 1.88345 0.00005 0.00000 0.00033 0.00016 1.88361 D1 0.58401 -0.00002 0.00000 -0.07312 -0.07292 0.51110 D2 -2.96151 0.00015 0.00000 -0.04964 -0.04900 -3.01051 D3 -1.15458 0.00017 0.00000 -0.05606 -0.05424 -1.20882 D4 2.74932 -0.00012 0.00000 -0.07076 -0.07139 2.67794 D5 -0.79620 0.00005 0.00000 -0.04729 -0.04747 -0.84367 D6 1.01073 0.00007 0.00000 -0.05370 -0.05271 0.95802 D7 -1.52062 -0.00010 0.00000 -0.07206 -0.07245 -1.59307 D8 1.21705 0.00007 0.00000 -0.04859 -0.04854 1.16851 D9 3.02397 0.00010 0.00000 -0.05500 -0.05377 2.97020 D10 -0.01427 -0.00008 0.00000 0.09921 0.09906 0.08478 D11 2.14950 0.00005 0.00000 0.10585 0.10524 2.25474 D12 -2.10467 0.00000 0.00000 0.11009 0.10977 -1.99490 D13 -2.18111 -0.00010 0.00000 0.09365 0.09407 -2.08704 D14 -0.01734 0.00003 0.00000 0.10028 0.10025 0.08291 D15 2.01167 -0.00002 0.00000 0.10452 0.10479 2.11646 D16 2.07253 -0.00005 0.00000 0.09927 0.09943 2.17196 D17 -2.04688 0.00008 0.00000 0.10590 0.10561 -1.94127 D18 -0.01786 0.00003 0.00000 0.11014 0.11014 0.09228 D19 -0.60287 -0.00005 0.00000 0.00378 0.00370 -0.59918 D20 2.70661 0.00000 0.00000 -0.00976 -0.00907 2.69754 D21 2.96036 -0.00018 0.00000 -0.01613 -0.01700 2.94337 D22 -0.01333 -0.00013 0.00000 -0.02967 -0.02976 -0.04310 D23 1.19419 -0.00007 0.00000 0.00871 0.00662 1.20081 D24 -1.77950 -0.00001 0.00000 -0.00483 -0.00615 -1.78565 D25 -0.82534 0.00002 0.00000 -0.10279 -0.10357 -0.92891 D26 1.12539 -0.00012 0.00000 -0.12910 -0.12917 0.99622 D27 -2.92714 -0.00014 0.00000 -0.11544 -0.11538 -3.04253 D28 -2.93457 0.00009 0.00000 -0.10507 -0.10526 -3.03983 D29 -0.98384 -0.00005 0.00000 -0.13138 -0.13086 -1.11470 D30 1.24681 -0.00007 0.00000 -0.11772 -0.11707 1.12974 D31 1.23387 -0.00001 0.00000 -0.11029 -0.11089 1.12298 D32 -3.09859 -0.00015 0.00000 -0.13660 -0.13649 3.04811 D33 -0.86794 -0.00017 0.00000 -0.12294 -0.12270 -0.99064 D34 0.00155 -0.00010 0.00000 0.02643 0.02636 0.02791 D35 -2.97105 -0.00003 0.00000 0.02870 0.02941 -2.94163 D36 2.97615 -0.00016 0.00000 0.03917 0.03840 3.01455 D37 0.00355 -0.00009 0.00000 0.04144 0.04145 0.04500 D38 0.59296 0.00005 0.00000 0.00821 0.00829 0.60125 D39 -2.93772 -0.00005 0.00000 0.00385 0.00463 -2.93309 D40 -1.20070 0.00012 0.00000 0.00794 0.01013 -1.19056 D41 -2.71834 -0.00002 0.00000 0.00589 0.00518 -2.71316 D42 0.03416 -0.00012 0.00000 0.00153 0.00152 0.03568 D43 1.77118 0.00005 0.00000 0.00562 0.00702 1.77821 D44 -0.56063 -0.00006 0.00000 -0.07554 -0.07572 -0.63634 D45 -2.72448 -0.00001 0.00000 -0.07732 -0.07665 -2.80113 D46 1.54688 -0.00008 0.00000 -0.08364 -0.08322 1.46367 D47 2.95114 0.00009 0.00000 -0.06726 -0.06801 2.88313 D48 0.78729 0.00013 0.00000 -0.06904 -0.06894 0.71834 D49 -1.22453 0.00007 0.00000 -0.07536 -0.07551 -1.30004 D50 1.14821 0.00013 0.00000 -0.05240 -0.05437 1.09383 D51 -1.01565 0.00017 0.00000 -0.05418 -0.05530 -1.07095 D52 -3.02747 0.00011 0.00000 -0.06050 -0.06187 -3.08934 D53 1.09036 -0.00020 0.00000 -0.13623 -0.13660 0.95376 D54 3.02568 -0.00005 0.00000 -0.11720 -0.11707 2.90861 D55 -1.14356 -0.00013 0.00000 -0.12868 -0.12905 -1.27261 D56 -1.01722 -0.00022 0.00000 -0.12978 -0.12963 -1.14685 D57 0.91810 -0.00007 0.00000 -0.11075 -0.11010 0.80800 D58 3.03204 -0.00014 0.00000 -0.12224 -0.12208 2.90997 D59 -3.07505 -0.00029 0.00000 -0.13894 -0.13917 3.06896 D60 -1.13973 -0.00014 0.00000 -0.11991 -0.11964 -1.25938 D61 0.97421 -0.00022 0.00000 -0.13139 -0.13162 0.84259 D62 1.95945 0.00005 0.00000 -0.06390 -0.06683 1.89262 D63 0.00072 -0.00004 0.00000 -0.03333 -0.03266 -0.03194 D64 -2.64894 -0.00012 0.00000 -0.04709 -0.04716 -2.69610 D65 -1.18427 0.00000 0.00000 -0.06544 -0.06794 -1.25221 D66 3.14018 -0.00009 0.00000 -0.03487 -0.03376 3.10642 D67 0.49052 -0.00017 0.00000 -0.04863 -0.04826 0.44226 D68 0.00248 0.00012 0.00000 0.02456 0.02362 0.02609 D69 -3.13743 0.00016 0.00000 0.02579 0.02451 -3.11292 D70 -0.06037 0.00037 0.00000 0.15711 0.15678 0.09640 D71 -1.88488 0.00012 0.00000 0.10116 0.10058 -1.78430 D72 1.73732 0.00022 0.00000 0.12439 0.12310 1.86042 D73 1.82106 0.00020 0.00000 0.08387 0.08426 1.90532 D74 -0.00345 -0.00005 0.00000 0.02792 0.02806 0.02462 D75 -2.66444 0.00005 0.00000 0.05114 0.05058 -2.61386 D76 -1.85089 0.00036 0.00000 0.10312 0.10414 -1.74675 D77 2.60779 0.00011 0.00000 0.04717 0.04794 2.65573 D78 -0.05320 0.00021 0.00000 0.07039 0.07046 0.01726 D79 -1.93293 0.00008 0.00000 -0.04386 -0.04054 -1.97347 D80 1.20551 0.00007 0.00000 -0.03850 -0.03582 1.16970 D81 0.00510 0.00012 0.00000 -0.01388 -0.01447 -0.00938 D82 -3.13964 0.00012 0.00000 -0.00853 -0.00975 3.13379 D83 2.69635 0.00004 0.00000 -0.03175 -0.03141 2.66494 D84 -0.44839 0.00004 0.00000 -0.02640 -0.02669 -0.47508 D85 -0.00463 -0.00015 0.00000 -0.00710 -0.00617 -0.01080 D86 3.13946 -0.00015 0.00000 -0.01140 -0.00988 3.12958 Item Value Threshold Converged? Maximum Force 0.002583 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.433099 0.001800 NO RMS Displacement 0.094558 0.001200 NO Predicted change in Energy=-2.884410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322204 -0.913953 -1.100747 2 6 0 1.727181 0.514779 -0.945859 3 6 0 2.370123 0.934753 0.222159 4 6 0 2.012850 0.333206 1.429725 5 6 0 1.056468 -0.679103 1.397955 6 6 0 1.008028 -1.603028 0.220417 7 1 0 0.445606 -1.001721 -1.798043 8 1 0 1.836608 1.080059 -1.886080 9 1 0 3.028891 1.814730 0.211748 10 1 0 2.352162 0.758341 2.385142 11 1 0 0.600641 -1.045953 2.331462 12 1 0 0.008733 -2.112536 0.159922 13 1 0 1.769666 -2.412019 0.404026 14 1 0 2.175391 -1.451995 -1.602066 15 6 0 -0.990668 0.869139 -1.440098 16 6 0 -0.156195 1.383290 -0.319944 17 6 0 -0.559208 0.693125 0.842476 18 6 0 -1.613070 -0.266655 0.434572 19 8 0 -1.846851 -0.147848 -0.936889 20 1 0 0.251219 2.396461 -0.353086 21 1 0 -0.533734 1.080589 1.863981 22 8 0 -2.295596 -1.101509 1.001412 23 8 0 -1.086470 1.128462 -2.629726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493075 0.000000 3 C 2.503184 1.397862 0.000000 4 C 2.904426 2.399578 1.395607 0.000000 5 C 2.523744 2.714530 2.390129 1.392998 0.000000 6 C 1.522828 2.522397 2.880215 2.494212 1.497525 7 H 1.123542 2.160654 3.396308 3.828416 3.269807 8 H 2.203960 1.102511 2.179546 3.403442 3.806331 9 H 3.475793 2.173562 1.099292 2.170420 3.393632 10 H 4.001101 3.397865 2.170240 1.099406 2.172465 11 H 3.509721 3.800765 3.391670 2.170148 1.101723 12 H 2.179700 3.328453 3.855646 3.407424 2.164533 13 H 2.169970 3.223374 3.405070 2.940655 2.121213 14 H 1.126383 2.121250 3.010363 3.522090 3.293854 15 C 2.940059 2.785058 3.749975 4.188583 3.826534 16 C 2.841239 2.166376 2.622468 2.978048 2.945368 17 C 3.146192 2.908182 3.004023 2.662683 2.191340 18 C 3.375208 3.697771 4.165852 3.807553 2.867866 19 O 3.264456 3.634950 4.505362 4.552973 3.763375 20 H 3.558770 2.463853 2.637660 3.246349 3.629554 21 H 4.026452 3.650627 3.339046 2.689283 2.417113 22 O 4.188404 4.752577 5.150003 4.561202 3.401765 23 O 3.508695 3.335963 4.485399 5.168884 4.907310 6 7 8 9 10 6 C 0.000000 7 H 2.179924 0.000000 8 H 3.510388 2.505283 0.000000 9 H 3.970520 4.317987 2.522333 0.000000 10 H 3.474017 4.922581 4.314237 2.509494 0.000000 11 H 2.220993 4.132651 4.882131 4.309651 2.515191 12 H 1.123320 2.293119 4.209502 4.954539 4.322637 13 H 1.126176 2.931072 4.176562 4.414524 3.783556 14 H 2.169560 1.798140 2.570357 3.832737 4.562309 15 C 3.586600 2.385608 2.869995 4.447425 5.081264 16 C 3.250461 2.869707 2.552644 3.257853 3.741645 17 C 2.848772 3.294615 3.651666 3.811859 3.295473 18 C 2.949899 3.124586 4.370279 5.092113 4.536343 19 O 3.406940 2.593462 3.997072 5.379957 5.430357 20 H 4.110666 3.697746 2.568354 2.893598 3.820379 21 H 3.504302 4.324990 4.436381 3.995138 2.950228 22 O 3.431531 3.919323 5.492900 6.121942 5.193785 23 O 4.468923 2.752569 3.016577 5.047884 6.091805 11 12 13 14 15 11 H 0.000000 12 H 2.490691 0.000000 13 H 2.635861 1.802820 0.000000 14 H 4.256448 2.869724 2.260677 0.000000 15 C 4.519348 3.528350 4.667572 3.929099 0.000000 16 C 3.674776 3.532460 4.317110 3.888312 1.488436 17 C 2.566461 2.942816 3.906124 4.249159 2.329653 18 C 3.017617 2.472439 4.005798 4.461542 2.278552 19 O 4.180781 2.916537 4.472552 4.280384 1.421454 20 H 4.379396 4.544561 5.099056 4.480290 2.248686 21 H 2.455102 3.659800 4.431188 5.076103 3.342221 22 O 3.187524 2.653340 4.312848 5.185620 3.398127 23 O 5.673431 4.414258 5.467739 4.284225 1.221328 16 17 18 19 20 16 C 0.000000 17 C 1.410662 0.000000 18 C 2.326822 1.482629 0.000000 19 O 2.362906 2.351893 1.396307 0.000000 20 H 1.092520 2.233275 3.344872 3.349064 0.000000 21 H 2.236893 1.092818 2.241260 3.328395 2.695006 22 O 3.535144 2.502202 1.218249 2.206321 4.533953 23 O 2.503087 3.538885 3.407870 2.252297 2.929219 21 22 23 21 H 0.000000 22 O 2.934236 0.000000 23 O 4.527827 4.429438 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870252 0.654303 1.488633 2 6 0 -1.251021 1.390817 0.246927 3 6 0 -2.246210 0.878484 -0.590408 4 6 0 -2.356562 -0.506691 -0.720137 5 6 0 -1.487452 -1.303953 0.021123 6 6 0 -1.063922 -0.852583 1.384746 7 1 0 0.191098 0.886619 1.774834 8 1 0 -1.003585 2.465178 0.239476 9 1 0 -2.826847 1.546904 -1.241959 10 1 0 -2.992945 -0.943438 -1.503057 11 1 0 -1.401006 -2.381730 -0.190339 12 1 0 -0.126110 -1.383289 1.702093 13 1 0 -1.870833 -1.170525 2.103132 14 1 0 -1.513167 1.050700 2.324257 15 6 0 1.478966 1.100982 -0.221805 16 6 0 0.324713 0.736031 -1.087802 17 6 0 0.269719 -0.673037 -1.126163 18 6 0 1.363654 -1.174330 -0.260022 19 8 0 2.066869 -0.093644 0.275963 20 1 0 -0.007798 1.410701 -1.880176 21 1 0 -0.097419 -1.281742 -1.956186 22 8 0 1.773432 -2.271221 0.076199 23 8 0 1.994551 2.152425 0.125009 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204785 0.8806981 0.6765349 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5796289039 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998814 -0.037884 0.000117 0.030583 Ang= -5.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495163138939E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001643051 0.001489832 0.001907877 2 6 0.000992399 -0.000850160 0.003116985 3 6 0.000049879 -0.000615628 -0.005877586 4 6 -0.001967421 -0.000931641 0.000252795 5 6 -0.000957525 -0.003135679 -0.004853062 6 6 0.000176279 0.004099869 0.004181286 7 1 0.000002149 0.000250085 -0.000136848 8 1 0.000591740 0.000361723 0.000617841 9 1 -0.000632638 0.000726691 0.000092195 10 1 0.000337016 -0.000159058 0.000010179 11 1 0.000243451 -0.001040278 -0.000749487 12 1 -0.000208630 0.000715669 0.000563419 13 1 -0.000360748 0.000003588 0.000194843 14 1 0.000003877 0.000252532 0.000186065 15 6 -0.003416931 -0.003250613 -0.000340656 16 6 -0.002557863 -0.001530259 0.001148141 17 6 0.003627423 0.003577623 0.002031809 18 6 0.001415271 -0.000415728 0.003301178 19 8 0.004088526 0.009399611 -0.017857054 20 1 0.001122342 -0.000625078 -0.000357002 21 1 0.000765244 0.000135409 -0.000247830 22 8 -0.003990695 -0.005915181 0.008114578 23 8 -0.000966195 -0.002543329 0.004700334 ------------------------------------------------------------------- Cartesian Forces: Max 0.017857054 RMS 0.003365560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012402515 RMS 0.001858974 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 17 18 21 22 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06735 -0.00253 0.00211 0.00440 0.00852 Eigenvalues --- 0.01061 0.01129 0.01324 0.01863 0.01951 Eigenvalues --- 0.02395 0.02506 0.02817 0.02931 0.03186 Eigenvalues --- 0.03513 0.03683 0.03787 0.03917 0.04055 Eigenvalues --- 0.04149 0.04538 0.04658 0.05243 0.05614 Eigenvalues --- 0.05709 0.06202 0.06565 0.07232 0.08190 Eigenvalues --- 0.09077 0.10442 0.10666 0.11237 0.12102 Eigenvalues --- 0.13526 0.14476 0.15782 0.16374 0.23096 Eigenvalues --- 0.28965 0.29453 0.31883 0.34873 0.35171 Eigenvalues --- 0.37489 0.39567 0.39784 0.40233 0.40287 Eigenvalues --- 0.40536 0.40591 0.40852 0.41138 0.41597 Eigenvalues --- 0.45331 0.45960 0.49832 0.52951 0.62230 Eigenvalues --- 0.68216 0.96953 0.97330 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 -0.58652 -0.55738 0.14313 0.14268 -0.13302 D44 R20 R5 D19 D64 1 -0.13103 0.12566 0.11779 -0.11481 0.11302 RFO step: Lambda0=1.802362190D-05 Lambda=-2.57899748D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.06479781 RMS(Int)= 0.00197879 Iteration 2 RMS(Cart)= 0.00239761 RMS(Int)= 0.00073576 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00073575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82150 -0.00244 0.00000 -0.01370 -0.01328 2.80822 R2 2.87773 -0.00021 0.00000 -0.00380 -0.00278 2.87495 R3 2.12319 0.00006 0.00000 0.00297 0.00297 2.12616 R4 2.12855 -0.00020 0.00000 -0.00102 -0.00102 2.12753 R5 2.64158 -0.00498 0.00000 -0.01226 -0.01240 2.62917 R6 2.08344 -0.00028 0.00000 -0.00127 -0.00127 2.08217 R7 4.09386 0.00016 0.00000 0.16271 0.16233 4.25619 R8 2.63732 0.00130 0.00000 0.00005 -0.00006 2.63725 R9 2.07736 0.00020 0.00000 0.00075 0.00075 2.07811 R10 2.63239 -0.00076 0.00000 0.01008 0.01011 2.64250 R11 2.07758 0.00005 0.00000 -0.00022 -0.00022 2.07736 R12 2.82991 -0.00704 0.00000 0.00206 0.00245 2.83236 R13 2.08195 -0.00039 0.00000 0.00348 0.00348 2.08543 R14 4.14103 -0.00096 0.00000 -0.17416 -0.17430 3.96673 R15 2.12277 -0.00017 0.00000 0.00410 0.00410 2.12687 R16 2.12816 -0.00021 0.00000 0.00024 0.00024 2.12840 R17 2.81274 0.00111 0.00000 -0.01566 -0.01545 2.79729 R18 2.68616 -0.00848 0.00000 -0.00503 -0.00558 2.68058 R19 2.30797 -0.00504 0.00000 0.00053 0.00053 2.30850 R20 2.66576 -0.00088 0.00000 0.00242 0.00220 2.66797 R21 2.06456 -0.00015 0.00000 -0.00355 -0.00355 2.06101 R22 2.80176 0.00376 0.00000 0.01719 0.01738 2.81914 R23 2.06513 -0.00017 0.00000 0.00554 0.00554 2.07067 R24 2.63864 0.01240 0.00000 -0.00187 -0.00243 2.63620 R25 2.30216 0.01007 0.00000 -0.00231 -0.00231 2.29984 A1 1.98117 0.00038 0.00000 -0.00319 -0.00371 1.97747 A2 1.92917 -0.00036 0.00000 -0.01228 -0.01208 1.91709 A3 1.87319 -0.00015 0.00000 0.01789 0.01789 1.89108 A4 1.91997 -0.00008 0.00000 -0.00255 -0.00247 1.91750 A5 1.90314 0.00008 0.00000 0.00829 0.00830 1.91144 A6 1.85193 0.00012 0.00000 -0.00762 -0.00760 1.84433 A7 2.09316 -0.00002 0.00000 0.01556 0.01435 2.10751 A8 2.01427 0.00080 0.00000 -0.00070 -0.00055 2.01372 A9 1.74954 -0.00084 0.00000 -0.02694 -0.02711 1.72243 A10 2.10934 -0.00078 0.00000 0.00438 0.00399 2.11332 A11 1.60880 0.00067 0.00000 -0.02266 -0.02215 1.58665 A12 1.69827 0.00010 0.00000 0.00016 0.00018 1.69845 A13 2.06661 -0.00063 0.00000 -0.00529 -0.00550 2.06111 A14 2.10391 0.00024 0.00000 0.00327 0.00313 2.10704 A15 2.10208 0.00037 0.00000 -0.00227 -0.00238 2.09970 A16 2.05925 0.00030 0.00000 -0.00121 -0.00110 2.05815 A17 2.10163 -0.00018 0.00000 0.00238 0.00230 2.10393 A18 2.10916 -0.00009 0.00000 -0.00056 -0.00061 2.10855 A19 2.08117 -0.00018 0.00000 0.00235 0.00078 2.08195 A20 2.10217 0.00051 0.00000 -0.01131 -0.01295 2.08922 A21 1.62774 -0.00030 0.00000 0.02917 0.02956 1.65730 A22 2.03470 -0.00036 0.00000 -0.02219 -0.02269 2.01201 A23 1.73470 0.00044 0.00000 0.02093 0.02034 1.75504 A24 1.68932 -0.00001 0.00000 0.03160 0.03206 1.72138 A25 1.97833 0.00032 0.00000 0.00251 0.00204 1.98037 A26 1.91989 0.00054 0.00000 -0.00293 -0.00263 1.91727 A27 1.90389 -0.00023 0.00000 0.00155 0.00151 1.90540 A28 1.92939 -0.00074 0.00000 0.00295 0.00300 1.93239 A29 1.86829 -0.00006 0.00000 -0.00369 -0.00346 1.86483 A30 1.85937 0.00014 0.00000 -0.00058 -0.00065 1.85873 A31 1.89485 0.00309 0.00000 0.00336 0.00367 1.89852 A32 2.35135 0.00078 0.00000 0.00971 0.00955 2.36090 A33 2.03699 -0.00387 0.00000 -0.01307 -0.01322 2.02377 A34 1.70266 0.00036 0.00000 0.02727 0.02812 1.73078 A35 1.86534 -0.00016 0.00000 -0.01213 -0.01406 1.85128 A36 1.60963 -0.00075 0.00000 -0.10691 -0.10606 1.50357 A37 1.86603 0.00078 0.00000 0.00863 0.00818 1.87422 A38 2.10201 -0.00055 0.00000 0.03722 0.03566 2.13767 A39 2.19599 0.00007 0.00000 0.00904 0.00471 2.20070 A40 1.88033 -0.00003 0.00000 0.01420 0.01274 1.89306 A41 1.76037 -0.00032 0.00000 -0.00180 -0.00081 1.75957 A42 1.53868 0.00019 0.00000 0.08866 0.08986 1.62854 A43 1.86824 -0.00012 0.00000 -0.01113 -0.01187 1.85637 A44 2.20201 0.00002 0.00000 -0.01736 -0.02052 2.18149 A45 2.09816 0.00017 0.00000 -0.02702 -0.02988 2.06828 A46 1.91150 -0.00325 0.00000 0.00001 0.00026 1.91176 A47 2.36576 -0.00290 0.00000 -0.00678 -0.00693 2.35883 A48 2.00592 0.00615 0.00000 0.00676 0.00662 2.01253 A49 1.88361 -0.00050 0.00000 -0.00002 -0.00062 1.88300 D1 0.51110 0.00041 0.00000 0.04415 0.04392 0.55502 D2 -3.01051 0.00024 0.00000 0.09754 0.09742 -2.91309 D3 -1.20882 0.00014 0.00000 0.08322 0.08324 -1.12558 D4 2.67794 0.00031 0.00000 0.02882 0.02872 2.70665 D5 -0.84367 0.00013 0.00000 0.08221 0.08222 -0.76145 D6 0.95802 0.00003 0.00000 0.06789 0.06804 1.02606 D7 -1.59307 0.00018 0.00000 0.02340 0.02328 -1.56979 D8 1.16851 0.00000 0.00000 0.07678 0.07677 1.24528 D9 2.97020 -0.00010 0.00000 0.06247 0.06260 3.03279 D10 0.08478 -0.00009 0.00000 -0.07272 -0.07254 0.01224 D11 2.25474 -0.00041 0.00000 -0.06926 -0.06912 2.18561 D12 -1.99490 -0.00006 0.00000 -0.07073 -0.07052 -2.06542 D13 -2.08704 0.00017 0.00000 -0.05220 -0.05213 -2.13917 D14 0.08291 -0.00015 0.00000 -0.04873 -0.04871 0.03420 D15 2.11646 0.00020 0.00000 -0.05020 -0.05011 2.06635 D16 2.17196 0.00002 0.00000 -0.04635 -0.04634 2.12562 D17 -1.94127 -0.00030 0.00000 -0.04289 -0.04292 -1.98419 D18 0.09228 0.00005 0.00000 -0.04435 -0.04432 0.04796 D19 -0.59918 0.00047 0.00000 0.03308 0.03330 -0.56588 D20 2.69754 0.00063 0.00000 0.06455 0.06487 2.76241 D21 2.94337 0.00030 0.00000 -0.02233 -0.02245 2.92092 D22 -0.04310 0.00046 0.00000 0.00914 0.00912 -0.03398 D23 1.20081 -0.00011 0.00000 -0.00925 -0.00959 1.19122 D24 -1.78565 0.00004 0.00000 0.02222 0.02198 -1.76367 D25 -0.92891 -0.00103 0.00000 0.04545 0.04478 -0.88413 D26 0.99622 -0.00010 0.00000 0.06181 0.06026 1.05648 D27 -3.04253 -0.00039 0.00000 0.02327 0.02390 -3.01862 D28 -3.03983 -0.00104 0.00000 0.03887 0.03836 -3.00146 D29 -1.11470 -0.00011 0.00000 0.05523 0.05385 -1.06085 D30 1.12974 -0.00039 0.00000 0.01668 0.01749 1.14723 D31 1.12298 -0.00038 0.00000 0.03833 0.03800 1.16098 D32 3.04811 0.00055 0.00000 0.05470 0.05348 3.10159 D33 -0.99064 0.00027 0.00000 0.01615 0.01712 -0.97351 D34 0.02791 -0.00004 0.00000 -0.07066 -0.07065 -0.04273 D35 -2.94163 -0.00023 0.00000 -0.07451 -0.07445 -3.01608 D36 3.01455 -0.00021 0.00000 -0.10159 -0.10157 2.91298 D37 0.04500 -0.00040 0.00000 -0.10544 -0.10537 -0.06037 D38 0.60125 -0.00001 0.00000 0.02714 0.02703 0.62829 D39 -2.93309 -0.00019 0.00000 -0.06758 -0.06742 -3.00051 D40 -1.19056 -0.00031 0.00000 -0.01470 -0.01443 -1.20499 D41 -2.71316 0.00017 0.00000 0.03132 0.03115 -2.68202 D42 0.03568 -0.00001 0.00000 -0.06341 -0.06331 -0.02763 D43 1.77821 -0.00012 0.00000 -0.01053 -0.01032 1.76789 D44 -0.63634 0.00055 0.00000 0.04830 0.04865 -0.58769 D45 -2.80113 0.00017 0.00000 0.04802 0.04826 -2.75287 D46 1.46367 0.00042 0.00000 0.04925 0.04942 1.51309 D47 2.88313 0.00054 0.00000 0.13730 0.13721 3.02034 D48 0.71834 0.00016 0.00000 0.13702 0.13682 0.85517 D49 -1.30004 0.00041 0.00000 0.13825 0.13798 -1.16206 D50 1.09383 0.00041 0.00000 0.09560 0.09602 1.18986 D51 -1.07095 0.00003 0.00000 0.09532 0.09564 -0.97531 D52 -3.08934 0.00028 0.00000 0.09655 0.09680 -2.99254 D53 0.95376 0.00018 0.00000 0.05949 0.06055 1.01431 D54 2.90861 -0.00010 0.00000 0.05123 0.05137 2.95998 D55 -1.27261 0.00009 0.00000 0.04157 0.04116 -1.23146 D56 -1.14685 0.00036 0.00000 0.04709 0.04861 -1.09824 D57 0.80800 0.00008 0.00000 0.03884 0.03944 0.84744 D58 2.90997 0.00028 0.00000 0.02917 0.02922 2.93919 D59 3.06896 0.00064 0.00000 0.05744 0.05857 3.12753 D60 -1.25938 0.00036 0.00000 0.04919 0.04940 -1.20998 D61 0.84259 0.00056 0.00000 0.03952 0.03918 0.88177 D62 1.89262 0.00020 0.00000 0.02597 0.02491 1.91753 D63 -0.03194 0.00004 0.00000 0.02665 0.02713 -0.00481 D64 -2.69610 -0.00058 0.00000 -0.07569 -0.07670 -2.77280 D65 -1.25221 0.00030 0.00000 0.02567 0.02495 -1.22725 D66 3.10642 0.00014 0.00000 0.02635 0.02717 3.13359 D67 0.44226 -0.00048 0.00000 -0.07599 -0.07666 0.36560 D68 0.02609 -0.00019 0.00000 0.00308 0.00263 0.02872 D69 -3.11292 -0.00028 0.00000 0.00327 0.00255 -3.11037 D70 0.09640 -0.00107 0.00000 -0.07394 -0.07368 0.02273 D71 -1.78430 -0.00065 0.00000 -0.07310 -0.07290 -1.85719 D72 1.86042 -0.00084 0.00000 0.04681 0.04619 1.90660 D73 1.90532 -0.00043 0.00000 -0.04492 -0.04472 1.86059 D74 0.02462 -0.00001 0.00000 -0.04407 -0.04394 -0.01932 D75 -2.61386 -0.00020 0.00000 0.07584 0.07514 -2.53871 D76 -1.74675 0.00003 0.00000 0.07445 0.07487 -1.67188 D77 2.65573 0.00045 0.00000 0.07529 0.07565 2.73139 D78 0.01726 0.00026 0.00000 0.19520 0.19474 0.21200 D79 -1.97347 0.00006 0.00000 0.03681 0.03769 -1.93577 D80 1.16970 0.00020 0.00000 0.04785 0.04854 1.21824 D81 -0.00938 -0.00015 0.00000 0.04794 0.04737 0.03799 D82 3.13379 -0.00001 0.00000 0.05898 0.05821 -3.09118 D83 2.66494 -0.00002 0.00000 -0.06045 -0.05977 2.60516 D84 -0.47508 0.00012 0.00000 -0.04941 -0.04893 -0.52401 D85 -0.01080 0.00022 0.00000 -0.03071 -0.03025 -0.04105 D86 3.12958 0.00010 0.00000 -0.03925 -0.03872 3.09086 Item Value Threshold Converged? Maximum Force 0.012403 0.000450 NO RMS Force 0.001859 0.000300 NO Maximum Displacement 0.252784 0.001800 NO RMS Displacement 0.064882 0.001200 NO Predicted change in Energy=-1.394847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.402104 -0.902468 -1.129101 2 6 0 1.804311 0.517487 -0.955042 3 6 0 2.390473 0.950683 0.230060 4 6 0 2.003407 0.331509 1.419359 5 6 0 1.011026 -0.651427 1.353053 6 6 0 0.964077 -1.567110 0.167398 7 1 0 0.579374 -0.975437 -1.893088 8 1 0 1.910568 1.095821 -1.886861 9 1 0 3.000177 1.865567 0.253674 10 1 0 2.349668 0.717564 2.388640 11 1 0 0.587421 -1.064516 2.284593 12 1 0 -0.065066 -2.005539 0.043420 13 1 0 1.653710 -2.428599 0.392780 14 1 0 2.273206 -1.466684 -1.565406 15 6 0 -1.030816 0.810558 -1.404801 16 6 0 -0.185914 1.359476 -0.320364 17 6 0 -0.534705 0.683801 0.869200 18 6 0 -1.624410 -0.268686 0.507456 19 8 0 -1.874607 -0.192657 -0.862836 20 1 0 0.289896 2.338573 -0.387223 21 1 0 -0.544138 1.134256 1.868036 22 8 0 -2.321020 -1.056011 1.120645 23 8 0 -1.154763 1.024451 -2.601133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486049 0.000000 3 C 2.501672 1.391299 0.000000 4 C 2.894636 2.389981 1.395574 0.000000 5 C 2.525283 2.706098 2.393897 1.398349 0.000000 6 C 1.521357 2.512252 2.894445 2.500474 1.498819 7 H 1.125116 2.146910 3.390837 3.835138 3.290704 8 H 2.196792 1.101837 2.175483 3.394684 3.789339 9 H 3.482517 2.169887 1.099686 2.169264 3.391255 10 H 3.987090 3.393767 2.171514 1.099291 2.176819 11 H 3.513300 3.805101 3.396046 2.168532 1.103562 12 H 2.178109 3.295020 3.847564 3.410804 2.169500 13 H 2.169908 3.243259 3.462491 2.965527 2.119790 14 H 1.125842 2.128225 3.013489 3.495013 3.282552 15 C 2.988239 2.885502 3.794421 4.172755 3.729916 16 C 2.879626 2.252278 2.666055 2.979342 2.876928 17 C 3.203231 2.970946 3.006060 2.620840 2.099102 18 C 3.498541 3.809606 4.205127 3.788517 2.794109 19 O 3.363267 3.747966 4.548907 4.530139 3.667084 20 H 3.505958 2.435616 2.592239 3.198150 3.533933 21 H 4.113263 3.723626 3.365800 2.708450 2.423305 22 O 4.352768 4.878804 5.197897 4.551386 3.364555 23 O 3.523843 3.423850 4.537598 5.159318 4.809864 6 7 8 9 10 6 C 0.000000 7 H 2.177998 0.000000 8 H 3.493855 2.462159 0.000000 9 H 3.992045 4.305831 2.522230 0.000000 10 H 3.474696 4.932888 4.314602 2.509811 0.000000 11 H 2.208389 4.178638 4.880450 4.304812 2.508416 12 H 1.125489 2.286148 4.153016 4.942204 4.329698 13 H 1.126301 2.913944 4.205267 4.502465 3.790271 14 H 2.174055 1.793814 2.607925 3.865416 4.517883 15 C 3.479183 2.453756 2.994244 4.484695 5.081980 16 C 3.182027 2.917352 2.630335 3.276709 3.765625 17 C 2.793828 3.409469 3.707424 3.777676 3.260283 18 C 2.915786 3.334482 4.482265 5.099632 4.506089 19 O 3.317926 2.774200 4.127512 5.407994 5.407874 20 H 4.002060 3.651587 2.533757 2.824908 3.817819 21 H 3.530476 4.456359 4.486235 3.962720 2.969643 22 O 3.458578 4.183463 5.619769 6.132079 5.154484 23 O 4.344012 2.740094 3.148259 5.110863 6.105166 11 12 13 14 15 11 H 0.000000 12 H 2.516767 0.000000 13 H 2.564498 1.804223 0.000000 14 H 4.222097 2.888980 2.267940 0.000000 15 C 4.443672 3.310653 4.574945 4.015992 0.000000 16 C 3.641371 3.386778 4.271100 3.947731 1.480261 17 C 2.513785 2.852196 3.834471 4.293747 2.330939 18 C 2.946822 2.379820 3.927397 4.574207 2.274609 19 O 4.089991 2.717035 4.361769 4.395578 1.418503 20 H 4.336834 4.379812 5.019394 4.449901 2.261542 21 H 2.507697 3.662928 4.438564 5.146926 3.324619 22 O 3.132711 2.674200 4.267582 5.337643 3.395082 23 O 5.591896 4.166766 5.364195 4.362277 1.221607 16 17 18 19 20 16 C 0.000000 17 C 1.411827 0.000000 18 C 2.324966 1.491827 0.000000 19 O 2.356921 2.358700 1.395019 0.000000 20 H 1.090640 2.235361 3.356012 3.364284 0.000000 21 H 2.228933 1.095751 2.233027 3.314892 2.689271 22 O 3.531255 2.506210 1.217024 2.208815 4.540237 23 O 2.500563 3.541713 3.399426 2.240805 2.952178 21 22 23 21 H 0.000000 22 O 2.917734 0.000000 23 O 4.512027 4.420420 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004691 0.729501 1.461468 2 6 0 -1.446331 1.332612 0.177120 3 6 0 -2.337822 0.662046 -0.654323 4 6 0 -2.289488 -0.732432 -0.681185 5 6 0 -1.312214 -1.368770 0.090430 6 6 0 -0.936598 -0.789790 1.420901 7 1 0 -0.003298 1.149344 1.756136 8 1 0 -1.295247 2.420531 0.089649 9 1 0 -2.935090 1.210968 -1.396796 10 1 0 -2.890764 -1.298431 -1.406825 11 1 0 -1.158926 -2.456993 -0.010178 12 1 0 0.089155 -1.134784 1.729987 13 1 0 -1.657310 -1.212634 2.176105 14 1 0 -1.719482 1.052546 2.269079 15 6 0 1.401716 1.166425 -0.255471 16 6 0 0.288547 0.697700 -1.111230 17 6 0 0.300290 -0.713797 -1.083057 18 6 0 1.452194 -1.107357 -0.220633 19 8 0 2.069028 0.037270 0.284763 20 1 0 -0.155438 1.321107 -1.888235 21 1 0 0.032557 -1.361327 -1.925491 22 8 0 1.957341 -2.162240 0.115812 23 8 0 1.848660 2.256576 0.067230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2240199 0.8748021 0.6737664 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3905615085 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998987 0.024746 0.000756 -0.037584 Ang= 5.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490438698538E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002477565 -0.000572382 0.000415549 2 6 -0.001867741 0.002080482 -0.000702459 3 6 -0.001476410 0.000537410 -0.002163309 4 6 -0.001028156 -0.000717268 0.000567483 5 6 0.000410651 -0.004504317 -0.002122470 6 6 0.001213384 0.001593385 0.003585922 7 1 -0.000427671 0.000252634 0.000096836 8 1 0.000674215 0.000958942 0.000511852 9 1 0.001124902 -0.000689101 -0.000224622 10 1 -0.000418408 0.000229056 0.000072928 11 1 -0.000882487 0.000330343 -0.000581917 12 1 0.001475256 0.000507450 0.000931550 13 1 -0.000440053 -0.000004154 -0.000273556 14 1 0.000839226 0.000856195 0.000853573 15 6 -0.001339754 -0.001282903 -0.002819357 16 6 0.006807918 -0.003085633 0.001027232 17 6 -0.002590822 0.004231603 0.001148138 18 6 0.002751038 0.001512205 0.002804051 19 8 0.001565964 0.005915574 -0.014030188 20 1 -0.002406251 0.000830277 -0.001134315 21 1 0.003036208 -0.001067522 0.000085370 22 8 -0.004633699 -0.006783310 0.008818042 23 8 0.000090254 -0.001128967 0.003133666 ------------------------------------------------------------------- Cartesian Forces: Max 0.014030188 RMS 0.002942539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011747366 RMS 0.001639296 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 18 21 22 26 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06770 0.00178 0.00402 0.00791 0.00880 Eigenvalues --- 0.01100 0.01147 0.01324 0.01863 0.01946 Eigenvalues --- 0.02392 0.02492 0.02825 0.02935 0.03201 Eigenvalues --- 0.03503 0.03677 0.03780 0.03892 0.04059 Eigenvalues --- 0.04120 0.04502 0.04596 0.05215 0.05646 Eigenvalues --- 0.05735 0.06187 0.06582 0.07223 0.08206 Eigenvalues --- 0.09091 0.10470 0.10676 0.11168 0.12150 Eigenvalues --- 0.13450 0.14504 0.15837 0.16382 0.23167 Eigenvalues --- 0.29097 0.29427 0.32162 0.35157 0.35263 Eigenvalues --- 0.37613 0.39621 0.39783 0.40234 0.40313 Eigenvalues --- 0.40540 0.40593 0.40878 0.41142 0.41589 Eigenvalues --- 0.45374 0.46004 0.49935 0.53055 0.62418 Eigenvalues --- 0.68396 0.97040 0.97975 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D44 1 -0.57062 -0.57054 0.14441 0.14311 -0.13112 R20 D77 R5 D19 R8 1 0.12580 -0.12403 0.11776 -0.11255 -0.11150 RFO step: Lambda0=1.397479202D-05 Lambda=-2.34465837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02091002 RMS(Int)= 0.00051046 Iteration 2 RMS(Cart)= 0.00042083 RMS(Int)= 0.00031385 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00031385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80822 0.00021 0.00000 0.00605 0.00608 2.81431 R2 2.87495 0.00075 0.00000 0.00123 0.00133 2.87627 R3 2.12616 0.00023 0.00000 -0.00165 -0.00165 2.12451 R4 2.12753 -0.00011 0.00000 0.00068 0.00068 2.12821 R5 2.62917 -0.00176 0.00000 0.00365 0.00364 2.63281 R6 2.08217 0.00014 0.00000 0.00046 0.00046 2.08263 R7 4.25619 -0.00297 0.00000 -0.11759 -0.11768 4.13851 R8 2.63725 0.00135 0.00000 0.00359 0.00367 2.64092 R9 2.07811 0.00005 0.00000 -0.00025 -0.00025 2.07786 R10 2.64250 -0.00055 0.00000 -0.00647 -0.00639 2.63611 R11 2.07736 0.00001 0.00000 0.00029 0.00029 2.07765 R12 2.83236 -0.00445 0.00000 -0.01573 -0.01568 2.81668 R13 2.08543 -0.00028 0.00000 -0.00208 -0.00208 2.08335 R14 3.96673 -0.00008 0.00000 0.10249 0.10246 4.06919 R15 2.12687 -0.00165 0.00000 -0.00269 -0.00269 2.12418 R16 2.12840 -0.00032 0.00000 -0.00031 -0.00031 2.12809 R17 2.79729 0.00116 0.00000 0.01083 0.01089 2.80818 R18 2.68058 -0.00366 0.00000 -0.01439 -0.01466 2.66592 R19 2.30850 -0.00328 0.00000 -0.00205 -0.00205 2.30645 R20 2.66797 0.00148 0.00000 -0.00406 -0.00392 2.66405 R21 2.06101 -0.00023 0.00000 0.00257 0.00257 2.06358 R22 2.81914 0.00268 0.00000 -0.00285 -0.00272 2.81642 R23 2.07067 -0.00039 0.00000 -0.00474 -0.00474 2.06593 R24 2.63620 0.01175 0.00000 0.02889 0.02865 2.66486 R25 2.29984 0.01148 0.00000 0.00779 0.00779 2.30763 A1 1.97747 0.00059 0.00000 0.00537 0.00550 1.98297 A2 1.91709 -0.00018 0.00000 0.00497 0.00491 1.92200 A3 1.89108 -0.00081 0.00000 -0.01755 -0.01764 1.87344 A4 1.91750 0.00008 0.00000 0.00282 0.00276 1.92026 A5 1.91144 -0.00027 0.00000 -0.00626 -0.00639 1.90505 A6 1.84433 0.00058 0.00000 0.01069 0.01076 1.85509 A7 2.10751 -0.00110 0.00000 -0.01530 -0.01570 2.09181 A8 2.01372 0.00142 0.00000 0.01066 0.01040 2.02412 A9 1.72243 -0.00046 0.00000 0.01446 0.01472 1.73715 A10 2.11332 -0.00033 0.00000 -0.00758 -0.00774 2.10558 A11 1.58665 0.00046 0.00000 0.01840 0.01856 1.60521 A12 1.69845 -0.00007 0.00000 0.00286 0.00273 1.70118 A13 2.06111 -0.00004 0.00000 0.00147 0.00146 2.06257 A14 2.10704 -0.00009 0.00000 0.00040 0.00034 2.10739 A15 2.09970 0.00018 0.00000 0.00083 0.00078 2.10048 A16 2.05815 0.00043 0.00000 0.00349 0.00361 2.06176 A17 2.10393 -0.00018 0.00000 -0.00296 -0.00302 2.10091 A18 2.10855 -0.00023 0.00000 -0.00060 -0.00066 2.10789 A19 2.08195 -0.00003 0.00000 0.00464 0.00406 2.08601 A20 2.08922 0.00027 0.00000 0.01098 0.01042 2.09963 A21 1.65730 -0.00067 0.00000 -0.02823 -0.02808 1.62922 A22 2.01201 -0.00008 0.00000 0.00846 0.00811 2.02012 A23 1.75504 0.00026 0.00000 -0.01126 -0.01126 1.74379 A24 1.72138 0.00011 0.00000 -0.01137 -0.01128 1.71010 A25 1.98037 0.00021 0.00000 0.00039 0.00059 1.98096 A26 1.91727 0.00008 0.00000 0.00325 0.00323 1.92050 A27 1.90540 0.00023 0.00000 0.00052 0.00038 1.90578 A28 1.93239 -0.00049 0.00000 -0.00799 -0.00807 1.92432 A29 1.86483 0.00011 0.00000 0.00803 0.00798 1.87282 A30 1.85873 -0.00014 0.00000 -0.00430 -0.00425 1.85448 A31 1.89852 0.00144 0.00000 0.00361 0.00373 1.90225 A32 2.36090 -0.00007 0.00000 -0.00629 -0.00636 2.35454 A33 2.02377 -0.00137 0.00000 0.00267 0.00261 2.02638 A34 1.73078 -0.00058 0.00000 -0.00238 -0.00217 1.72861 A35 1.85128 0.00023 0.00000 0.02091 0.02060 1.87188 A36 1.50357 0.00031 0.00000 0.04580 0.04584 1.54941 A37 1.87422 0.00108 0.00000 -0.00294 -0.00301 1.87120 A38 2.13767 -0.00143 0.00000 -0.03007 -0.03080 2.10687 A39 2.20070 0.00027 0.00000 0.00475 0.00275 2.20345 A40 1.89306 -0.00006 0.00000 -0.01409 -0.01410 1.87896 A41 1.75957 -0.00059 0.00000 -0.01128 -0.01103 1.74854 A42 1.62854 -0.00047 0.00000 -0.05284 -0.05231 1.57623 A43 1.85637 0.00044 0.00000 0.00856 0.00817 1.86454 A44 2.18149 -0.00005 0.00000 0.01614 0.01420 2.19569 A45 2.06828 0.00031 0.00000 0.02664 0.02509 2.09337 A46 1.91176 -0.00306 0.00000 -0.00896 -0.00875 1.90301 A47 2.35883 -0.00265 0.00000 -0.00831 -0.00842 2.35041 A48 2.01253 0.00572 0.00000 0.01733 0.01722 2.02976 A49 1.88300 0.00012 0.00000 0.00080 0.00056 1.88356 D1 0.55502 -0.00048 0.00000 0.00468 0.00461 0.55963 D2 -2.91309 -0.00054 0.00000 -0.03619 -0.03637 -2.94946 D3 -1.12558 -0.00049 0.00000 -0.02265 -0.02261 -1.14819 D4 2.70665 -0.00009 0.00000 0.01593 0.01595 2.72261 D5 -0.76145 -0.00016 0.00000 -0.02494 -0.02503 -0.78648 D6 1.02606 -0.00010 0.00000 -0.01140 -0.01127 1.01479 D7 -1.56979 0.00006 0.00000 0.02161 0.02156 -1.54823 D8 1.24528 -0.00001 0.00000 -0.01926 -0.01942 1.22587 D9 3.03279 0.00004 0.00000 -0.00572 -0.00566 3.02714 D10 0.01224 0.00053 0.00000 0.00118 0.00124 0.01348 D11 2.18561 0.00010 0.00000 -0.00652 -0.00644 2.17917 D12 -2.06542 0.00011 0.00000 -0.00956 -0.00952 -2.07494 D13 -2.13917 0.00029 0.00000 -0.01125 -0.01127 -2.15045 D14 0.03420 -0.00015 0.00000 -0.01895 -0.01895 0.01525 D15 2.06635 -0.00014 0.00000 -0.02199 -0.02203 2.04432 D16 2.12562 -0.00030 0.00000 -0.02216 -0.02214 2.10348 D17 -1.98419 -0.00074 0.00000 -0.02986 -0.02982 -2.01401 D18 0.04796 -0.00073 0.00000 -0.03290 -0.03290 0.01506 D19 -0.56588 0.00027 0.00000 -0.02316 -0.02305 -0.58893 D20 2.76241 -0.00001 0.00000 -0.03957 -0.03944 2.72297 D21 2.92092 0.00003 0.00000 0.01677 0.01659 2.93750 D22 -0.03398 -0.00025 0.00000 0.00037 0.00019 -0.03379 D23 1.19122 -0.00013 0.00000 0.00299 0.00304 1.19426 D24 -1.76367 -0.00041 0.00000 -0.01341 -0.01335 -1.77703 D25 -0.88413 -0.00192 0.00000 -0.00882 -0.00883 -0.89296 D26 1.05648 -0.00090 0.00000 -0.00692 -0.00698 1.04950 D27 -3.01862 -0.00050 0.00000 0.01491 0.01513 -3.00349 D28 -3.00146 -0.00084 0.00000 0.00168 0.00159 -2.99988 D29 -1.06085 0.00018 0.00000 0.00357 0.00343 -1.05742 D30 1.14723 0.00058 0.00000 0.02540 0.02555 1.17278 D31 1.16098 -0.00057 0.00000 0.00613 0.00604 1.16702 D32 3.10159 0.00045 0.00000 0.00803 0.00789 3.10948 D33 -0.97351 0.00085 0.00000 0.02985 0.03000 -0.94351 D34 -0.04273 0.00067 0.00000 0.03610 0.03612 -0.00661 D35 -3.01608 0.00057 0.00000 0.03658 0.03659 -2.97949 D36 2.91298 0.00092 0.00000 0.05238 0.05240 2.96538 D37 -0.06037 0.00081 0.00000 0.05286 0.05287 -0.00750 D38 0.62829 -0.00007 0.00000 -0.02285 -0.02289 0.60539 D39 -3.00051 0.00026 0.00000 0.03428 0.03440 -2.96611 D40 -1.20499 0.00004 0.00000 0.00628 0.00622 -1.19878 D41 -2.68202 0.00004 0.00000 -0.02356 -0.02360 -2.70562 D42 -0.02763 0.00037 0.00000 0.03356 0.03369 0.00606 D43 1.76789 0.00015 0.00000 0.00557 0.00551 1.77340 D44 -0.58769 -0.00023 0.00000 0.00437 0.00444 -0.58326 D45 -2.75287 -0.00010 0.00000 0.00600 0.00599 -2.74687 D46 1.51309 0.00026 0.00000 0.01071 0.01075 1.52384 D47 3.02034 -0.00064 0.00000 -0.05106 -0.05102 2.96932 D48 0.85517 -0.00051 0.00000 -0.04943 -0.04946 0.80570 D49 -1.16206 -0.00015 0.00000 -0.04472 -0.04471 -1.20677 D50 1.18986 -0.00087 0.00000 -0.03462 -0.03448 1.15538 D51 -0.97531 -0.00075 0.00000 -0.03298 -0.03292 -1.00824 D52 -2.99254 -0.00039 0.00000 -0.02827 -0.02817 -3.02071 D53 1.01431 -0.00019 0.00000 -0.00021 -0.00007 1.01423 D54 2.95998 0.00002 0.00000 -0.00038 -0.00036 2.95962 D55 -1.23146 0.00012 0.00000 0.01176 0.01165 -1.21980 D56 -1.09824 -0.00003 0.00000 0.00498 0.00502 -1.09322 D57 0.84744 0.00018 0.00000 0.00481 0.00474 0.85217 D58 2.93919 0.00028 0.00000 0.01696 0.01675 2.95594 D59 3.12753 -0.00004 0.00000 0.00243 0.00263 3.13016 D60 -1.20998 0.00016 0.00000 0.00226 0.00235 -1.20763 D61 0.88177 0.00026 0.00000 0.01440 0.01436 0.89613 D62 1.91753 0.00037 0.00000 0.01243 0.01233 1.92986 D63 -0.00481 0.00004 0.00000 -0.00850 -0.00833 -0.01314 D64 -2.77280 0.00012 0.00000 0.06052 0.05969 -2.71311 D65 -1.22725 0.00028 0.00000 0.00866 0.00872 -1.21853 D66 3.13359 -0.00006 0.00000 -0.01228 -0.01194 3.12165 D67 0.36560 0.00003 0.00000 0.05675 0.05608 0.42168 D68 0.02872 -0.00023 0.00000 -0.00859 -0.00880 0.01992 D69 -3.11037 -0.00016 0.00000 -0.00561 -0.00594 -3.11631 D70 0.02273 -0.00030 0.00000 0.00108 0.00119 0.02392 D71 -1.85719 0.00020 0.00000 0.01591 0.01594 -1.84125 D72 1.90660 -0.00102 0.00000 -0.07284 -0.07299 1.83362 D73 1.86059 -0.00043 0.00000 0.00573 0.00593 1.86652 D74 -0.01932 0.00007 0.00000 0.02056 0.02068 0.00136 D75 -2.53871 -0.00115 0.00000 -0.06819 -0.06825 -2.60696 D76 -1.67188 -0.00098 0.00000 -0.07614 -0.07627 -1.74815 D77 2.73139 -0.00048 0.00000 -0.06132 -0.06152 2.66987 D78 0.21200 -0.00170 0.00000 -0.15007 -0.15045 0.06155 D79 -1.93577 -0.00018 0.00000 -0.00994 -0.00996 -1.94574 D80 1.21824 -0.00031 0.00000 -0.01742 -0.01747 1.20077 D81 0.03799 -0.00034 0.00000 -0.02703 -0.02713 0.01086 D82 -3.09118 -0.00047 0.00000 -0.03451 -0.03464 -3.12582 D83 2.60516 0.00063 0.00000 0.05101 0.05142 2.65659 D84 -0.52401 0.00050 0.00000 0.04353 0.04392 -0.48009 D85 -0.04105 0.00035 0.00000 0.02183 0.02197 -0.01908 D86 3.09086 0.00039 0.00000 0.02750 0.02776 3.11862 Item Value Threshold Converged? Maximum Force 0.011747 0.000450 NO RMS Force 0.001639 0.000300 NO Maximum Displacement 0.077610 0.001800 NO RMS Displacement 0.020965 0.001200 NO Predicted change in Energy=-1.317783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.377697 -0.897676 -1.119312 2 6 0 1.764368 0.530371 -0.948770 3 6 0 2.374902 0.947249 0.232133 4 6 0 2.000839 0.322113 1.424748 5 6 0 1.031015 -0.678885 1.366565 6 6 0 0.975880 -1.579993 0.180553 7 1 0 0.548261 -0.986431 -1.873027 8 1 0 1.879805 1.113308 -1.876905 9 1 0 3.007363 1.846506 0.250861 10 1 0 2.341433 0.719855 2.391484 11 1 0 0.589302 -1.079956 2.293635 12 1 0 -0.050203 -2.027687 0.079324 13 1 0 1.676328 -2.439005 0.379677 14 1 0 2.263869 -1.435040 -1.560069 15 6 0 -1.014808 0.811469 -1.422579 16 6 0 -0.167000 1.357772 -0.331229 17 6 0 -0.542622 0.700110 0.857800 18 6 0 -1.626056 -0.257754 0.497361 19 8 0 -1.872542 -0.173050 -0.888526 20 1 0 0.263795 2.358317 -0.407276 21 1 0 -0.503069 1.125755 1.864004 22 8 0 -2.310265 -1.054199 1.120843 23 8 0 -1.124313 1.027464 -2.618833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489267 0.000000 3 C 2.494909 1.393223 0.000000 4 C 2.889366 2.394342 1.397515 0.000000 5 C 2.519453 2.713094 2.395262 1.394970 0.000000 6 C 1.522059 2.520063 2.889095 2.493305 1.490523 7 H 1.124245 2.152639 3.392261 3.833743 3.289771 8 H 2.206834 1.102079 2.172726 3.397286 3.801644 9 H 3.473287 2.171719 1.099556 2.171377 3.395343 10 H 3.983828 3.395026 2.171548 1.099446 2.173506 11 H 3.507563 3.806195 3.398193 2.170991 1.102464 12 H 2.180035 3.300500 3.841188 3.396836 2.155293 13 H 2.170678 3.254184 3.460707 2.970060 2.118585 14 H 1.126200 2.118024 2.983222 3.473601 3.264488 15 C 2.955880 2.833254 3.774472 4.176226 3.766413 16 C 2.845032 2.190007 2.635749 2.975831 2.909590 17 C 3.185831 2.935082 2.994075 2.633156 2.153324 18 C 3.470687 3.769272 4.186889 3.788227 2.827171 19 O 3.338023 3.704800 4.533401 4.538667 3.711057 20 H 3.514152 2.426175 2.618536 3.243419 3.599964 21 H 4.065923 3.661618 3.313243 2.666147 2.420244 22 O 4.317853 4.837023 5.171691 4.535660 3.371259 23 O 3.494965 3.373528 4.514305 5.158938 4.841536 6 7 8 9 10 6 C 0.000000 7 H 2.179991 0.000000 8 H 3.507718 2.486349 0.000000 9 H 3.984064 4.310872 2.517212 0.000000 10 H 3.470195 4.930814 4.311270 2.508998 0.000000 11 H 2.205582 4.167913 4.885613 4.310932 2.513734 12 H 1.124065 2.292170 4.173441 4.938371 4.314509 13 H 1.126135 2.908123 4.213371 4.489305 3.803700 14 H 2.170182 1.800695 2.596530 3.821099 4.501595 15 C 3.500280 2.424568 2.945556 4.477674 5.081321 16 C 3.193518 2.895518 2.576487 3.264088 3.756640 17 C 2.821946 3.389965 3.676615 3.779550 3.266551 18 C 2.935772 3.298085 4.450619 5.094826 4.503820 19 O 3.352003 2.736990 4.087996 5.402803 5.414178 20 H 4.045108 3.662880 2.514228 2.867449 3.851519 21 H 3.513171 4.419505 4.435385 3.929993 2.921332 22 O 3.458230 4.139930 5.589389 6.119488 5.138102 23 O 4.364196 2.722041 3.095569 5.096737 6.099942 11 12 13 14 15 11 H 0.000000 12 H 2.492053 0.000000 13 H 2.586866 1.800084 0.000000 14 H 4.216786 2.897200 2.261805 0.000000 15 C 4.467762 3.353652 4.588673 3.976861 0.000000 16 C 3.661205 3.412261 4.280042 3.901149 1.486025 17 C 2.551766 2.879128 3.873808 4.275669 2.331413 18 C 2.968236 2.406394 3.959475 4.555276 2.281016 19 O 4.124233 2.774406 4.397427 4.376469 1.410744 20 H 4.384359 4.424071 5.062494 4.440584 2.249090 21 H 2.498603 3.651625 4.434017 5.092925 3.341000 22 O 3.127873 2.672138 4.284850 5.315546 3.409974 23 O 5.613380 4.215177 5.371318 4.320264 1.220520 16 17 18 19 20 16 C 0.000000 17 C 1.409752 0.000000 18 C 2.329234 1.490385 0.000000 19 O 2.358573 2.362360 1.410182 0.000000 20 H 1.091998 2.236152 3.351676 3.347141 0.000000 21 H 2.232896 1.093246 2.245643 3.337480 2.695553 22 O 3.538319 2.504267 1.221145 2.237318 4.539405 23 O 2.501736 3.540127 3.407961 2.234960 2.930699 21 22 23 21 H 0.000000 22 O 2.927532 0.000000 23 O 4.526747 4.441282 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961717 0.730053 1.455313 2 6 0 -1.370052 1.358557 0.168394 3 6 0 -2.302824 0.723167 -0.648482 4 6 0 -2.308243 -0.673957 -0.681052 5 6 0 -1.373714 -1.353681 0.100339 6 6 0 -0.973245 -0.791585 1.421449 7 1 0 0.054632 1.100578 1.761371 8 1 0 -1.197446 2.443844 0.085106 9 1 0 -2.904502 1.297972 -1.367235 10 1 0 -2.919488 -1.210407 -1.420904 11 1 0 -1.233228 -2.440504 -0.020101 12 1 0 0.032365 -1.191206 1.725710 13 1 0 -1.708161 -1.173326 2.184570 14 1 0 -1.679552 1.087462 2.246071 15 6 0 1.425649 1.143326 -0.237883 16 6 0 0.294381 0.707580 -1.097317 17 6 0 0.291259 -0.702166 -1.099744 18 6 0 1.425058 -1.137689 -0.235991 19 8 0 2.075993 0.002730 0.278151 20 1 0 -0.085683 1.355476 -1.889934 21 1 0 -0.044369 -1.339569 -1.922092 22 8 0 1.884599 -2.219001 0.096849 23 8 0 1.890172 2.222276 0.093410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189894 0.8806630 0.6749284 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4840380181 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.004459 -0.000182 0.012665 Ang= -1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503389938679E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115722 0.000060535 -0.000287237 2 6 -0.000423659 -0.000019442 0.000808961 3 6 -0.000153905 -0.000212144 0.000122237 4 6 -0.000047716 0.000201377 -0.000352718 5 6 0.001200827 -0.000809205 0.000127210 6 6 -0.000073404 0.000155385 0.000039508 7 1 -0.000019226 -0.000056997 0.000060412 8 1 0.000162438 -0.000082036 0.000042770 9 1 0.000105502 -0.000073625 0.000025447 10 1 -0.000052105 0.000042698 -0.000013075 11 1 -0.000402428 0.000213099 -0.000120829 12 1 0.000117486 -0.000029530 -0.000051006 13 1 0.000053376 0.000056054 -0.000051438 14 1 0.000000701 0.000027817 -0.000000861 15 6 -0.000450064 -0.000426539 0.000467396 16 6 0.001082855 -0.000258456 -0.000066194 17 6 -0.001551860 0.000893413 -0.000432235 18 6 -0.000457759 -0.000417413 -0.000089887 19 8 0.000043133 -0.000089215 0.001036359 20 1 -0.000618996 0.000332056 0.000090745 21 1 0.000749435 -0.000325125 0.000041101 22 8 0.000815319 0.001079800 -0.001356514 23 8 0.000035773 -0.000262504 -0.000040151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001551860 RMS 0.000470439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001853679 RMS 0.000233184 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 17 18 20 21 22 24 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06717 0.00122 0.00430 0.00712 0.00862 Eigenvalues --- 0.01110 0.01197 0.01318 0.01860 0.01923 Eigenvalues --- 0.02406 0.02504 0.02852 0.02970 0.03207 Eigenvalues --- 0.03523 0.03683 0.03782 0.03900 0.04053 Eigenvalues --- 0.04149 0.04524 0.04619 0.05322 0.05659 Eigenvalues --- 0.05829 0.06195 0.06620 0.07230 0.08216 Eigenvalues --- 0.09120 0.10471 0.10678 0.11207 0.12150 Eigenvalues --- 0.13533 0.14525 0.15886 0.16483 0.23171 Eigenvalues --- 0.29199 0.29496 0.32139 0.35263 0.35325 Eigenvalues --- 0.37650 0.39632 0.39795 0.40235 0.40328 Eigenvalues --- 0.40547 0.40594 0.40890 0.41156 0.41607 Eigenvalues --- 0.45406 0.46005 0.49965 0.53110 0.62441 Eigenvalues --- 0.68424 0.97094 0.98224 Eigenvectors required to have negative eigenvalues: R14 R7 D41 D38 D44 1 0.57428 0.56390 -0.14611 -0.14406 0.13166 R20 D77 D84 R5 D19 1 -0.12616 0.12363 0.12002 -0.11667 0.11112 RFO step: Lambda0=2.549263139D-06 Lambda=-2.61838121D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02898702 RMS(Int)= 0.00039515 Iteration 2 RMS(Cart)= 0.00049518 RMS(Int)= 0.00013507 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00013507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81431 -0.00011 0.00000 0.00139 0.00137 2.81568 R2 2.87627 -0.00026 0.00000 0.00019 0.00013 2.87640 R3 2.12451 -0.00002 0.00000 -0.00082 -0.00082 2.12370 R4 2.12821 -0.00001 0.00000 -0.00010 -0.00010 2.12811 R5 2.63281 -0.00017 0.00000 0.00314 0.00323 2.63604 R6 2.08263 -0.00006 0.00000 0.00034 0.00034 2.08297 R7 4.13851 -0.00002 0.00000 -0.05619 -0.05621 4.08230 R8 2.64092 -0.00042 0.00000 -0.00339 -0.00321 2.63771 R9 2.07786 0.00000 0.00000 -0.00027 -0.00027 2.07759 R10 2.63611 -0.00012 0.00000 -0.00108 -0.00100 2.63511 R11 2.07765 -0.00001 0.00000 0.00015 0.00015 2.07780 R12 2.81668 -0.00013 0.00000 -0.00227 -0.00230 2.81438 R13 2.08335 -0.00002 0.00000 -0.00056 -0.00056 2.08279 R14 4.06919 0.00054 0.00000 0.04223 0.04218 4.11137 R15 2.12418 -0.00009 0.00000 0.00021 0.00021 2.12438 R16 2.12809 -0.00002 0.00000 -0.00006 -0.00006 2.12803 R17 2.80818 0.00017 0.00000 0.00704 0.00706 2.81524 R18 2.66592 -0.00044 0.00000 -0.00470 -0.00474 2.66118 R19 2.30645 -0.00001 0.00000 0.00021 0.00021 2.30665 R20 2.66405 -0.00048 0.00000 0.00229 0.00223 2.66627 R21 2.06358 0.00005 0.00000 0.00162 0.00162 2.06519 R22 2.81642 -0.00030 0.00000 -0.00622 -0.00621 2.81021 R23 2.06593 -0.00006 0.00000 -0.00190 -0.00190 2.06404 R24 2.66486 -0.00130 0.00000 -0.00461 -0.00466 2.66020 R25 2.30763 -0.00185 0.00000 -0.00322 -0.00322 2.30441 A1 1.98297 -0.00008 0.00000 -0.00386 -0.00394 1.97903 A2 1.92200 0.00008 0.00000 0.00377 0.00381 1.92581 A3 1.87344 0.00001 0.00000 -0.00040 -0.00039 1.87306 A4 1.92026 0.00001 0.00000 0.00055 0.00052 1.92078 A5 1.90505 0.00000 0.00000 -0.00023 -0.00015 1.90490 A6 1.85509 -0.00001 0.00000 0.00037 0.00036 1.85545 A7 2.09181 0.00008 0.00000 -0.00355 -0.00379 2.08802 A8 2.02412 -0.00013 0.00000 -0.00259 -0.00271 2.02141 A9 1.73715 0.00016 0.00000 0.00850 0.00847 1.74563 A10 2.10558 0.00000 0.00000 -0.00380 -0.00385 2.10173 A11 1.60521 0.00005 0.00000 0.02026 0.02017 1.62538 A12 1.70118 -0.00006 0.00000 -0.00243 -0.00227 1.69890 A13 2.06257 -0.00003 0.00000 -0.00271 -0.00272 2.05985 A14 2.10739 0.00005 0.00000 0.00077 0.00078 2.10816 A15 2.10048 -0.00002 0.00000 0.00221 0.00221 2.10268 A16 2.06176 -0.00001 0.00000 -0.00059 -0.00061 2.06115 A17 2.10091 -0.00001 0.00000 0.00100 0.00100 2.10191 A18 2.10789 0.00003 0.00000 -0.00045 -0.00043 2.10746 A19 2.08601 0.00006 0.00000 0.00523 0.00511 2.09112 A20 2.09963 0.00004 0.00000 0.00478 0.00464 2.10427 A21 1.62922 -0.00012 0.00000 -0.01417 -0.01429 1.61492 A22 2.02012 -0.00003 0.00000 0.00133 0.00118 2.02130 A23 1.74379 0.00004 0.00000 -0.00206 -0.00204 1.74174 A24 1.71010 -0.00010 0.00000 -0.01078 -0.01062 1.69948 A25 1.98096 -0.00003 0.00000 0.00024 0.00015 1.98111 A26 1.92050 -0.00009 0.00000 -0.00189 -0.00191 1.91859 A27 1.90578 0.00003 0.00000 0.00011 0.00018 1.90596 A28 1.92432 0.00010 0.00000 0.00069 0.00072 1.92504 A29 1.87282 -0.00001 0.00000 0.00084 0.00087 1.87369 A30 1.85448 0.00000 0.00000 0.00007 0.00006 1.85453 A31 1.90225 0.00006 0.00000 0.00259 0.00261 1.90486 A32 2.35454 0.00015 0.00000 -0.00104 -0.00106 2.35348 A33 2.02638 -0.00022 0.00000 -0.00151 -0.00153 2.02485 A34 1.72861 0.00013 0.00000 0.01657 0.01679 1.74540 A35 1.87188 -0.00007 0.00000 0.00618 0.00581 1.87769 A36 1.54941 0.00014 0.00000 0.02134 0.02163 1.57105 A37 1.87120 -0.00026 0.00000 -0.00737 -0.00741 1.86379 A38 2.10687 0.00016 0.00000 -0.00404 -0.00470 2.10217 A39 2.20345 0.00001 0.00000 -0.00977 -0.01020 2.19325 A40 1.87896 -0.00001 0.00000 -0.00726 -0.00771 1.87126 A41 1.74854 0.00005 0.00000 -0.01363 -0.01342 1.73512 A42 1.57623 -0.00019 0.00000 -0.01618 -0.01590 1.56033 A43 1.86454 -0.00013 0.00000 0.00348 0.00347 1.86801 A44 2.19569 0.00006 0.00000 0.00381 0.00340 2.19909 A45 2.09337 0.00017 0.00000 0.01313 0.01277 2.10614 A46 1.90301 0.00043 0.00000 0.00169 0.00170 1.90471 A47 2.35041 0.00034 0.00000 0.00636 0.00635 2.35676 A48 2.02976 -0.00077 0.00000 -0.00803 -0.00804 2.02171 A49 1.88356 -0.00010 0.00000 -0.00024 -0.00029 1.88327 D1 0.55963 0.00005 0.00000 0.03121 0.03123 0.59086 D2 -2.94946 -0.00009 0.00000 0.00202 0.00210 -2.94736 D3 -1.14819 -0.00012 0.00000 0.00308 0.00327 -1.14491 D4 2.72261 0.00005 0.00000 0.03201 0.03195 2.75456 D5 -0.78648 -0.00009 0.00000 0.00282 0.00282 -0.78366 D6 1.01479 -0.00012 0.00000 0.00388 0.00399 1.01878 D7 -1.54823 0.00009 0.00000 0.03418 0.03413 -1.51410 D8 1.22587 -0.00005 0.00000 0.00499 0.00501 1.23087 D9 3.02714 -0.00008 0.00000 0.00605 0.00618 3.03331 D10 0.01348 0.00000 0.00000 -0.03230 -0.03228 -0.01881 D11 2.17917 0.00004 0.00000 -0.03267 -0.03270 2.14647 D12 -2.07494 0.00001 0.00000 -0.03359 -0.03361 -2.10855 D13 -2.15045 -0.00004 0.00000 -0.03484 -0.03480 -2.18524 D14 0.01525 0.00000 0.00000 -0.03522 -0.03521 -0.01997 D15 2.04432 -0.00003 0.00000 -0.03614 -0.03612 2.00820 D16 2.10348 -0.00004 0.00000 -0.03547 -0.03543 2.06805 D17 -2.01401 0.00000 0.00000 -0.03584 -0.03585 -2.04987 D18 0.01506 -0.00003 0.00000 -0.03677 -0.03676 -0.02170 D19 -0.58893 -0.00011 0.00000 -0.01522 -0.01521 -0.60414 D20 2.72297 -0.00013 0.00000 -0.01720 -0.01714 2.70583 D21 2.93750 0.00007 0.00000 0.01509 0.01503 2.95253 D22 -0.03379 0.00005 0.00000 0.01311 0.01310 -0.02068 D23 1.19426 0.00012 0.00000 0.00616 0.00602 1.20028 D24 -1.77703 0.00009 0.00000 0.00418 0.00410 -1.77293 D25 -0.89296 0.00032 0.00000 0.03936 0.03946 -0.85349 D26 1.04950 0.00007 0.00000 0.03971 0.03989 1.08939 D27 -3.00349 0.00013 0.00000 0.03862 0.03868 -2.96481 D28 -2.99988 0.00021 0.00000 0.03743 0.03747 -2.96241 D29 -1.05742 -0.00004 0.00000 0.03778 0.03789 -1.01953 D30 1.17278 0.00001 0.00000 0.03669 0.03668 1.20946 D31 1.16702 0.00020 0.00000 0.03805 0.03807 1.20509 D32 3.10948 -0.00005 0.00000 0.03840 0.03849 -3.13522 D33 -0.94351 0.00001 0.00000 0.03731 0.03728 -0.90623 D34 -0.00661 0.00009 0.00000 0.00155 0.00155 -0.00506 D35 -2.97949 0.00008 0.00000 0.00182 0.00188 -2.97761 D36 2.96538 0.00012 0.00000 0.00338 0.00333 2.96871 D37 -0.00750 0.00011 0.00000 0.00365 0.00366 -0.00384 D38 0.60539 -0.00005 0.00000 -0.00366 -0.00366 0.60174 D39 -2.96611 0.00015 0.00000 0.02656 0.02668 -2.93943 D40 -1.19878 -0.00003 0.00000 0.00617 0.00631 -1.19247 D41 -2.70562 -0.00004 0.00000 -0.00378 -0.00384 -2.70946 D42 0.00606 0.00015 0.00000 0.02644 0.02649 0.03256 D43 1.77340 -0.00003 0.00000 0.00604 0.00612 1.77952 D44 -0.58326 0.00001 0.00000 0.02019 0.02021 -0.56305 D45 -2.74687 0.00007 0.00000 0.02197 0.02205 -2.72482 D46 1.52384 0.00002 0.00000 0.02106 0.02112 1.54496 D47 2.96932 -0.00019 0.00000 -0.00947 -0.00951 2.95981 D48 0.80570 -0.00013 0.00000 -0.00769 -0.00767 0.79804 D49 -1.20677 -0.00018 0.00000 -0.00860 -0.00859 -1.21536 D50 1.15538 -0.00010 0.00000 0.00364 0.00345 1.15883 D51 -1.00824 -0.00003 0.00000 0.00542 0.00529 -1.00294 D52 -3.02071 -0.00008 0.00000 0.00451 0.00437 -3.01634 D53 1.01423 0.00005 0.00000 0.03983 0.03963 1.05387 D54 2.95962 -0.00008 0.00000 0.03571 0.03562 2.99525 D55 -1.21980 0.00006 0.00000 0.04418 0.04413 -1.17567 D56 -1.09322 0.00001 0.00000 0.03817 0.03804 -1.05518 D57 0.85217 -0.00012 0.00000 0.03405 0.03403 0.88620 D58 2.95594 0.00002 0.00000 0.04252 0.04253 2.99847 D59 3.13016 0.00005 0.00000 0.04023 0.04015 -3.11287 D60 -1.20763 -0.00008 0.00000 0.03611 0.03615 -1.17148 D61 0.89613 0.00006 0.00000 0.04458 0.04465 0.94078 D62 1.92986 -0.00007 0.00000 0.02264 0.02234 1.95220 D63 -0.01314 0.00002 0.00000 0.01154 0.01162 -0.00153 D64 -2.71311 0.00020 0.00000 0.05707 0.05708 -2.65603 D65 -1.21853 -0.00003 0.00000 0.03083 0.03056 -1.18798 D66 3.12165 0.00007 0.00000 0.01973 0.01983 3.14149 D67 0.42168 0.00025 0.00000 0.06526 0.06530 0.48698 D68 0.01992 -0.00003 0.00000 -0.00900 -0.00915 0.01077 D69 -3.11631 -0.00007 0.00000 -0.01546 -0.01563 -3.13194 D70 0.02392 -0.00002 0.00000 -0.04419 -0.04416 -0.02024 D71 -1.84125 -0.00001 0.00000 -0.02730 -0.02735 -1.86860 D72 1.83362 -0.00025 0.00000 -0.06977 -0.06990 1.76372 D73 1.86652 -0.00001 0.00000 -0.02606 -0.02597 1.84055 D74 0.00136 -0.00001 0.00000 -0.00917 -0.00917 -0.00781 D75 -2.60696 -0.00024 0.00000 -0.05164 -0.05171 -2.65867 D76 -1.74815 -0.00016 0.00000 -0.07291 -0.07265 -1.82080 D77 2.66987 -0.00015 0.00000 -0.05603 -0.05584 2.61403 D78 0.06155 -0.00039 0.00000 -0.09850 -0.09838 -0.03684 D79 -1.94574 0.00003 0.00000 0.01621 0.01655 -1.92919 D80 1.20077 -0.00002 0.00000 0.01226 0.01248 1.21324 D81 0.01086 -0.00001 0.00000 0.00394 0.00390 0.01476 D82 -3.12582 -0.00006 0.00000 0.00000 -0.00017 -3.12600 D83 2.65659 0.00017 0.00000 0.04025 0.04049 2.69708 D84 -0.48009 0.00012 0.00000 0.03631 0.03642 -0.44367 D85 -0.01908 0.00003 0.00000 0.00328 0.00341 -0.01567 D86 3.11862 0.00007 0.00000 0.00645 0.00664 3.12526 Item Value Threshold Converged? Maximum Force 0.001854 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.165071 0.001800 NO RMS Displacement 0.029000 0.001200 NO Predicted change in Energy=-1.416936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391682 -0.884309 -1.127411 2 6 0 1.756894 0.547383 -0.935161 3 6 0 2.371066 0.949263 0.251062 4 6 0 1.999744 0.305440 1.432552 5 6 0 1.032895 -0.696645 1.358451 6 6 0 0.971157 -1.578802 0.160109 7 1 0 0.580830 -0.980324 -1.899585 8 1 0 1.882518 1.138710 -1.856857 9 1 0 3.003551 1.848033 0.280876 10 1 0 2.338990 0.688416 2.405791 11 1 0 0.571360 -1.099038 2.274876 12 1 0 -0.061515 -2.007722 0.044426 13 1 0 1.655843 -2.452350 0.350438 14 1 0 2.295017 -1.406773 -1.550766 15 6 0 -1.020922 0.771014 -1.422995 16 6 0 -0.162201 1.349677 -0.351953 17 6 0 -0.537571 0.722294 0.854785 18 6 0 -1.631178 -0.231029 0.528183 19 8 0 -1.886730 -0.183583 -0.855329 20 1 0 0.232871 2.364217 -0.446586 21 1 0 -0.453774 1.152609 1.855185 22 8 0 -2.320400 -1.005984 1.169634 23 8 0 -1.126149 0.940113 -2.627266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489994 0.000000 3 C 2.494268 1.394934 0.000000 4 C 2.887672 2.392399 1.395818 0.000000 5 C 2.518622 2.707847 2.392912 1.394439 0.000000 6 C 1.522127 2.517471 2.891217 2.495490 1.489307 7 H 1.123812 2.155720 3.399049 3.843129 3.301460 8 H 2.205815 1.102258 2.172071 3.395333 3.798499 9 H 3.470892 2.173613 1.099415 2.171078 3.394119 10 H 3.981755 3.394214 2.170697 1.099525 2.172832 11 H 3.506365 3.797437 3.395630 2.173096 1.102166 12 H 2.178771 3.285539 3.834569 3.395055 2.154836 13 H 2.170846 3.265176 3.477412 2.982389 2.118173 14 H 1.126149 2.118319 2.967031 3.452397 3.249735 15 C 2.940769 2.829178 3.786796 4.182741 3.756145 16 C 2.829591 2.160262 2.634654 2.991470 2.922528 17 C 3.198796 2.915315 2.979289 2.635440 2.175644 18 C 3.507913 3.771781 4.181848 3.780116 2.829033 19 O 3.363486 3.717079 4.542717 4.536322 3.699766 20 H 3.515579 2.421206 2.657195 3.300236 3.642399 21 H 4.055937 3.611008 3.254886 2.629841 2.424184 22 O 4.367010 4.844319 5.164942 4.522455 3.372822 23 O 3.452181 3.365916 4.529390 5.162958 4.819376 6 7 8 9 10 6 C 0.000000 7 H 2.180108 0.000000 8 H 3.504797 2.487272 0.000000 9 H 3.986027 4.315506 2.515901 0.000000 10 H 3.471935 4.940859 4.310603 2.510302 0.000000 11 H 2.205051 4.176159 4.878306 4.310083 2.517270 12 H 1.124174 2.290706 4.158627 4.931267 4.313657 13 H 1.126102 2.895707 4.221285 4.507156 3.815178 14 H 2.170091 1.800547 2.596793 3.801407 4.477287 15 C 3.463558 2.420729 2.958614 4.501059 5.094648 16 C 3.181619 2.894160 2.547571 3.266622 3.781320 17 C 2.837935 3.425826 3.658310 3.759814 3.268236 18 C 2.953662 3.368751 4.462137 5.085704 4.486984 19 O 3.338453 2.795375 4.118100 5.416021 5.408512 20 H 4.057160 3.663091 2.492402 2.910725 3.921747 21 H 3.516293 4.440507 4.386081 3.862015 2.884124 22 O 3.490215 4.223493 5.605701 6.105715 5.109696 23 O 4.302683 2.670463 3.112081 5.131865 6.115734 11 12 13 14 15 11 H 0.000000 12 H 2.490210 0.000000 13 H 2.590564 1.800183 0.000000 14 H 4.207283 2.908440 2.261935 0.000000 15 C 4.439224 3.285599 4.549749 3.969197 0.000000 16 C 3.665317 3.382216 4.272476 3.882407 1.489759 17 C 2.561959 2.887265 3.891503 4.282891 2.329010 18 C 2.942032 2.419608 3.971193 4.595586 2.276752 19 O 4.083926 2.732847 4.376186 4.412124 1.408235 20 H 4.417586 4.409264 5.085216 4.437570 2.250260 21 H 2.509373 3.663388 4.439649 5.070186 3.348692 22 O 3.097175 2.715167 4.309706 5.372455 3.401190 23 O 5.574107 4.118387 5.302359 4.286152 1.220629 16 17 18 19 20 16 C 0.000000 17 C 1.410932 0.000000 18 C 2.330486 1.487102 0.000000 19 O 2.361837 2.359096 1.407716 0.000000 20 H 1.092854 2.232276 3.340682 3.339321 0.000000 21 H 2.235019 1.092242 2.249815 3.344497 2.690283 22 O 3.538670 2.502909 1.219443 2.228203 4.526545 23 O 2.504793 3.538156 3.403452 2.231801 2.937750 21 22 23 21 H 0.000000 22 O 2.934927 0.000000 23 O 4.537578 4.430573 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983186 0.787405 1.423751 2 6 0 -1.387257 1.343852 0.101943 3 6 0 -2.315801 0.657448 -0.680678 4 6 0 -2.299656 -0.737818 -0.644886 5 6 0 -1.352890 -1.363023 0.165802 6 6 0 -0.950376 -0.734060 1.454376 7 1 0 0.015121 1.200655 1.732881 8 1 0 -1.242646 2.428998 -0.026584 9 1 0 -2.929630 1.189134 -1.421783 10 1 0 -2.903721 -1.320158 -1.355475 11 1 0 -1.174086 -2.447557 0.084657 12 1 0 0.071761 -1.089200 1.759135 13 1 0 -1.661465 -1.104035 2.245312 14 1 0 -1.727342 1.156118 2.184338 15 6 0 1.413844 1.144461 -0.242048 16 6 0 0.284221 0.697869 -1.104539 17 6 0 0.297006 -0.712971 -1.094637 18 6 0 1.437705 -1.132162 -0.237575 19 8 0 2.079646 0.013681 0.269000 20 1 0 -0.066388 1.326127 -1.927153 21 1 0 -0.070123 -1.363913 -1.891182 22 8 0 1.913292 -2.202104 0.103134 23 8 0 1.860419 2.228152 0.098716 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2221766 0.8800979 0.6756265 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6246379610 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 0.011713 -0.000293 -0.005801 Ang= 1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503729908437E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285654 -0.000029519 0.000363928 2 6 -0.000868244 0.000400004 -0.001045478 3 6 0.000347950 0.000008968 0.000239800 4 6 0.000201333 0.000234513 0.000452397 5 6 -0.001194610 0.000173908 0.000009569 6 6 -0.000135448 -0.000222960 -0.000308450 7 1 -0.000044176 0.000117571 -0.000002102 8 1 0.000159918 -0.000018703 -0.000130992 9 1 0.000063454 -0.000036382 -0.000003868 10 1 -0.000038547 0.000016497 0.000018339 11 1 0.000219651 -0.000049914 0.000175756 12 1 -0.000018804 0.000041268 0.000199641 13 1 0.000063695 0.000026176 -0.000026154 14 1 -0.000006676 0.000020405 -0.000058583 15 6 0.000812459 0.001043458 -0.000932849 16 6 -0.000265829 -0.000413048 -0.000160715 17 6 0.001136270 -0.000694973 0.000425738 18 6 0.001150673 0.000647920 0.000520996 19 8 -0.000229041 0.000041782 -0.001677560 20 1 0.000203177 -0.000168156 -0.000345501 21 1 -0.000550301 0.000233742 0.000020305 22 8 -0.001388386 -0.001755485 0.002328542 23 8 0.000095828 0.000382928 -0.000062758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002328542 RMS 0.000606531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003125175 RMS 0.000392539 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 14 15 17 18 19 20 21 22 23 24 26 27 28 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 --- -0.06757 0.00186 0.00408 0.00709 0.00808 Eigenvalues --- 0.01114 0.01209 0.01327 0.01864 0.01967 Eigenvalues --- 0.02406 0.02522 0.02886 0.03011 0.03208 Eigenvalues --- 0.03521 0.03643 0.03775 0.03882 0.04041 Eigenvalues --- 0.04144 0.04524 0.04649 0.05301 0.05709 Eigenvalues --- 0.05807 0.06197 0.06676 0.07227 0.08200 Eigenvalues --- 0.09162 0.10508 0.10680 0.11214 0.12178 Eigenvalues --- 0.13487 0.14516 0.15898 0.16567 0.23493 Eigenvalues --- 0.29298 0.29834 0.32230 0.35430 0.35486 Eigenvalues --- 0.37720 0.39694 0.39810 0.40236 0.40354 Eigenvalues --- 0.40549 0.40594 0.40909 0.41186 0.41644 Eigenvalues --- 0.45453 0.46022 0.50038 0.53224 0.62578 Eigenvalues --- 0.68609 0.97190 0.98592 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 0.58478 0.55196 -0.14041 -0.13452 0.13357 D44 R20 R5 D64 D84 1 0.13030 -0.12609 -0.12186 -0.12116 0.12009 RFO step: Lambda0=1.049224595D-05 Lambda=-1.04677810D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01359663 RMS(Int)= 0.00007628 Iteration 2 RMS(Cart)= 0.00009957 RMS(Int)= 0.00002103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81568 0.00001 0.00000 -0.00024 -0.00024 2.81544 R2 2.87640 0.00032 0.00000 -0.00014 -0.00016 2.87624 R3 2.12370 0.00002 0.00000 0.00029 0.00029 2.12399 R4 2.12811 0.00001 0.00000 0.00005 0.00005 2.12817 R5 2.63604 0.00060 0.00000 -0.00055 -0.00053 2.63551 R6 2.08297 0.00012 0.00000 0.00010 0.00010 2.08306 R7 4.08230 -0.00045 0.00000 0.01753 0.01753 4.09983 R8 2.63771 0.00032 0.00000 0.00181 0.00185 2.63956 R9 2.07759 0.00001 0.00000 0.00011 0.00011 2.07771 R10 2.63511 0.00039 0.00000 0.00009 0.00010 2.63521 R11 2.07780 0.00001 0.00000 -0.00008 -0.00008 2.07772 R12 2.81438 0.00025 0.00000 0.00114 0.00114 2.81552 R13 2.08279 0.00007 0.00000 0.00016 0.00016 2.08295 R14 4.11137 -0.00066 0.00000 -0.00787 -0.00787 4.10350 R15 2.12438 -0.00002 0.00000 -0.00048 -0.00048 2.12390 R16 2.12803 0.00001 0.00000 0.00007 0.00007 2.12810 R17 2.81524 -0.00040 0.00000 -0.00315 -0.00315 2.81208 R18 2.66118 0.00102 0.00000 0.00319 0.00319 2.66437 R19 2.30665 0.00011 0.00000 -0.00017 -0.00017 2.30648 R20 2.66627 0.00092 0.00000 -0.00165 -0.00167 2.66461 R21 2.06519 -0.00005 0.00000 -0.00043 -0.00043 2.06477 R22 2.81021 0.00020 0.00000 0.00160 0.00160 2.81181 R23 2.06404 0.00007 0.00000 0.00055 0.00055 2.06459 R24 2.66020 0.00238 0.00000 0.00404 0.00404 2.66424 R25 2.30441 0.00313 0.00000 0.00230 0.00230 2.30671 A1 1.97903 0.00018 0.00000 0.00279 0.00275 1.98178 A2 1.92581 -0.00016 0.00000 -0.00170 -0.00168 1.92413 A3 1.87306 -0.00004 0.00000 -0.00046 -0.00046 1.87260 A4 1.92078 0.00001 0.00000 -0.00029 -0.00029 1.92049 A5 1.90490 -0.00004 0.00000 -0.00033 -0.00031 1.90459 A6 1.85545 0.00004 0.00000 -0.00019 -0.00020 1.85525 A7 2.08802 -0.00020 0.00000 0.00040 0.00036 2.08838 A8 2.02141 0.00016 0.00000 0.00052 0.00052 2.02193 A9 1.74563 -0.00022 0.00000 -0.00341 -0.00342 1.74221 A10 2.10173 0.00003 0.00000 0.00144 0.00146 2.10320 A11 1.62538 0.00011 0.00000 -0.00629 -0.00631 1.61907 A12 1.69890 0.00013 0.00000 0.00397 0.00399 1.70289 A13 2.05985 0.00010 0.00000 0.00172 0.00171 2.06155 A14 2.10816 -0.00004 0.00000 -0.00042 -0.00042 2.10775 A15 2.10268 -0.00006 0.00000 -0.00136 -0.00135 2.10133 A16 2.06115 -0.00002 0.00000 0.00047 0.00045 2.06161 A17 2.10191 0.00003 0.00000 -0.00055 -0.00054 2.10137 A18 2.10746 0.00000 0.00000 0.00024 0.00025 2.10772 A19 2.09112 -0.00007 0.00000 -0.00194 -0.00195 2.08917 A20 2.10427 -0.00011 0.00000 -0.00181 -0.00181 2.10246 A21 1.61492 0.00016 0.00000 0.00305 0.00302 1.61795 A22 2.02130 0.00015 0.00000 0.00150 0.00149 2.02278 A23 1.74174 -0.00021 0.00000 -0.00008 -0.00008 1.74167 A24 1.69948 0.00010 0.00000 0.00273 0.00275 1.70223 A25 1.98111 0.00003 0.00000 -0.00013 -0.00016 1.98095 A26 1.91859 0.00016 0.00000 0.00217 0.00218 1.92078 A27 1.90596 -0.00008 0.00000 -0.00113 -0.00112 1.90484 A28 1.92504 -0.00016 0.00000 -0.00110 -0.00110 1.92394 A29 1.87369 0.00003 0.00000 -0.00052 -0.00051 1.87319 A30 1.85453 0.00003 0.00000 0.00068 0.00068 1.85521 A31 1.90486 -0.00028 0.00000 -0.00180 -0.00181 1.90305 A32 2.35348 -0.00024 0.00000 0.00002 0.00002 2.35349 A33 2.02485 0.00052 0.00000 0.00179 0.00179 2.02664 A34 1.74540 -0.00028 0.00000 -0.00714 -0.00710 1.73830 A35 1.87769 0.00003 0.00000 -0.00232 -0.00238 1.87531 A36 1.57105 0.00003 0.00000 -0.00505 -0.00501 1.56603 A37 1.86379 0.00053 0.00000 0.00352 0.00351 1.86730 A38 2.10217 -0.00043 0.00000 -0.00146 -0.00154 2.10063 A39 2.19325 -0.00003 0.00000 0.00527 0.00524 2.19849 A40 1.87126 0.00007 0.00000 0.00401 0.00394 1.87519 A41 1.73512 -0.00027 0.00000 0.00200 0.00203 1.73715 A42 1.56033 0.00017 0.00000 0.00288 0.00291 1.56324 A43 1.86801 0.00031 0.00000 -0.00033 -0.00032 1.86769 A44 2.19909 -0.00009 0.00000 0.00008 0.00005 2.19914 A45 2.10614 -0.00024 0.00000 -0.00437 -0.00438 2.10176 A46 1.90471 -0.00079 0.00000 -0.00174 -0.00175 1.90296 A47 2.35676 -0.00054 0.00000 -0.00349 -0.00349 2.35327 A48 2.02171 0.00134 0.00000 0.00523 0.00523 2.02695 A49 1.88327 0.00024 0.00000 0.00036 0.00035 1.88362 D1 0.59086 -0.00004 0.00000 -0.01585 -0.01585 0.57501 D2 -2.94736 -0.00006 0.00000 -0.00933 -0.00931 -2.95667 D3 -1.14491 0.00002 0.00000 -0.00645 -0.00642 -1.15133 D4 2.75456 -0.00002 0.00000 -0.01548 -0.01549 2.73907 D5 -0.78366 -0.00004 0.00000 -0.00895 -0.00896 -0.79261 D6 1.01878 0.00004 0.00000 -0.00608 -0.00606 1.01272 D7 -1.51410 -0.00008 0.00000 -0.01684 -0.01685 -1.53095 D8 1.23087 -0.00010 0.00000 -0.01032 -0.01032 1.22056 D9 3.03331 -0.00002 0.00000 -0.00745 -0.00742 3.02589 D10 -0.01881 -0.00002 0.00000 0.01736 0.01737 -0.00143 D11 2.14647 -0.00009 0.00000 0.01749 0.01749 2.16396 D12 -2.10855 -0.00001 0.00000 0.01890 0.01890 -2.08965 D13 -2.18524 0.00005 0.00000 0.01776 0.01778 -2.16746 D14 -0.01997 -0.00002 0.00000 0.01790 0.01790 -0.00207 D15 2.00820 0.00005 0.00000 0.01930 0.01931 2.02751 D16 2.06805 0.00002 0.00000 0.01835 0.01836 2.08640 D17 -2.04987 -0.00005 0.00000 0.01848 0.01848 -2.03139 D18 -0.02170 0.00003 0.00000 0.01988 0.01988 -0.00181 D19 -0.60414 0.00001 0.00000 0.00421 0.00421 -0.59992 D20 2.70583 0.00005 0.00000 0.00475 0.00476 2.71060 D21 2.95253 0.00001 0.00000 -0.00239 -0.00239 2.95014 D22 -0.02068 0.00004 0.00000 -0.00185 -0.00185 -0.02253 D23 1.20028 -0.00022 0.00000 -0.00345 -0.00347 1.19681 D24 -1.77293 -0.00018 0.00000 -0.00291 -0.00292 -1.77585 D25 -0.85349 -0.00053 0.00000 -0.01726 -0.01725 -0.87074 D26 1.08939 -0.00006 0.00000 -0.01706 -0.01704 1.07235 D27 -2.96481 -0.00006 0.00000 -0.01397 -0.01396 -2.97877 D28 -2.96241 -0.00031 0.00000 -0.01560 -0.01559 -2.97800 D29 -1.01953 0.00016 0.00000 -0.01539 -0.01537 -1.03490 D30 1.20946 0.00015 0.00000 -0.01231 -0.01230 1.19716 D31 1.20509 -0.00038 0.00000 -0.01648 -0.01647 1.18862 D32 -3.13522 0.00009 0.00000 -0.01627 -0.01626 3.13171 D33 -0.90623 0.00009 0.00000 -0.01318 -0.01318 -0.91941 D34 -0.00506 0.00007 0.00000 0.00488 0.00488 -0.00018 D35 -2.97761 0.00004 0.00000 0.00373 0.00374 -2.97386 D36 2.96871 0.00004 0.00000 0.00443 0.00442 2.97313 D37 -0.00384 0.00001 0.00000 0.00329 0.00329 -0.00055 D38 0.60174 -0.00008 0.00000 -0.00197 -0.00196 0.59977 D39 -2.93943 -0.00012 0.00000 -0.00813 -0.00811 -2.94754 D40 -1.19247 0.00007 0.00000 -0.00336 -0.00333 -1.19580 D41 -2.70946 -0.00005 0.00000 -0.00090 -0.00091 -2.71037 D42 0.03256 -0.00009 0.00000 -0.00706 -0.00705 0.02550 D43 1.77952 0.00011 0.00000 -0.00229 -0.00227 1.77725 D44 -0.56305 0.00001 0.00000 -0.00998 -0.00997 -0.57302 D45 -2.72482 -0.00009 0.00000 -0.01189 -0.01188 -2.73670 D46 1.54496 -0.00005 0.00000 -0.01184 -0.01183 1.53314 D47 2.95981 0.00011 0.00000 -0.00341 -0.00341 2.95640 D48 0.79804 0.00000 0.00000 -0.00532 -0.00531 0.79272 D49 -1.21536 0.00004 0.00000 -0.00527 -0.00526 -1.22063 D50 1.15883 0.00006 0.00000 -0.00693 -0.00696 1.15187 D51 -1.00294 -0.00004 0.00000 -0.00885 -0.00886 -1.01181 D52 -3.01634 0.00000 0.00000 -0.00879 -0.00882 -3.02516 D53 1.05387 -0.00005 0.00000 -0.01660 -0.01663 1.03724 D54 2.99525 0.00020 0.00000 -0.01497 -0.01498 2.98026 D55 -1.17567 -0.00003 0.00000 -0.01870 -0.01871 -1.19439 D56 -1.05518 0.00001 0.00000 -0.01528 -0.01530 -1.07048 D57 0.88620 0.00027 0.00000 -0.01365 -0.01365 0.87255 D58 2.99847 0.00003 0.00000 -0.01739 -0.01738 2.98108 D59 -3.11287 -0.00012 0.00000 -0.01755 -0.01756 -3.13042 D60 -1.17148 0.00014 0.00000 -0.01591 -0.01591 -1.18740 D61 0.94078 -0.00010 0.00000 -0.01965 -0.01964 0.92114 D62 1.95220 0.00000 0.00000 -0.01297 -0.01303 1.93917 D63 -0.00153 -0.00008 0.00000 -0.00871 -0.00870 -0.01023 D64 -2.65603 -0.00023 0.00000 -0.02365 -0.02362 -2.67965 D65 -1.18798 0.00001 0.00000 -0.01696 -0.01701 -1.20499 D66 3.14149 -0.00007 0.00000 -0.01269 -0.01268 3.12880 D67 0.48698 -0.00023 0.00000 -0.02763 -0.02760 0.45938 D68 0.01077 0.00004 0.00000 0.00603 0.00600 0.01678 D69 -3.13194 0.00004 0.00000 0.00917 0.00915 -3.12279 D70 -0.02024 0.00001 0.00000 0.01891 0.01891 -0.00133 D71 -1.86860 0.00016 0.00000 0.01517 0.01516 -1.85344 D72 1.76372 0.00025 0.00000 0.02601 0.02599 1.78971 D73 1.84055 -0.00007 0.00000 0.01140 0.01142 1.85197 D74 -0.00781 0.00008 0.00000 0.00766 0.00767 -0.00014 D75 -2.65867 0.00017 0.00000 0.01851 0.01850 -2.64018 D76 -1.82080 -0.00004 0.00000 0.02489 0.02494 -1.79586 D77 2.61403 0.00011 0.00000 0.02115 0.02118 2.63521 D78 -0.03684 0.00020 0.00000 0.03199 0.03202 -0.00482 D79 -1.92919 -0.00013 0.00000 -0.00934 -0.00927 -1.93846 D80 1.21324 -0.00003 0.00000 -0.00581 -0.00577 1.20747 D81 0.01476 -0.00007 0.00000 -0.00429 -0.00429 0.01047 D82 -3.12600 0.00003 0.00000 -0.00076 -0.00079 -3.12678 D83 2.69708 -0.00012 0.00000 -0.01301 -0.01298 2.68410 D84 -0.44367 -0.00002 0.00000 -0.00949 -0.00948 -0.45315 D85 -0.01567 0.00001 0.00000 -0.00121 -0.00119 -0.01686 D86 3.12526 -0.00006 0.00000 -0.00398 -0.00396 3.12130 Item Value Threshold Converged? Maximum Force 0.003125 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.079835 0.001800 NO RMS Displacement 0.013596 0.001200 NO Predicted change in Energy=-4.798734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.382091 -0.889403 -1.122879 2 6 0 1.757408 0.540781 -0.940096 3 6 0 2.372270 0.946945 0.243979 4 6 0 1.999276 0.311946 1.430860 5 6 0 1.033331 -0.691588 1.363922 6 6 0 0.974532 -1.581159 0.170173 7 1 0 0.560606 -0.981645 -1.884427 8 1 0 1.882886 1.126742 -1.865294 9 1 0 3.007513 1.843993 0.268827 10 1 0 2.337808 0.702840 2.401147 11 1 0 0.577541 -1.090795 2.284707 12 1 0 -0.053998 -2.021656 0.063947 13 1 0 1.670324 -2.445699 0.361580 14 1 0 2.276817 -1.417357 -1.557625 15 6 0 -1.017509 0.790285 -1.425297 16 6 0 -0.163712 1.354374 -0.344904 17 6 0 -0.540449 0.715036 0.854076 18 6 0 -1.626647 -0.243253 0.513717 19 8 0 -1.878023 -0.179958 -0.872102 20 1 0 0.242746 2.364748 -0.433066 21 1 0 -0.473206 1.141321 1.857766 22 8 0 -2.312156 -1.028244 1.149229 23 8 0 -1.125472 0.982360 -2.625782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489866 0.000000 3 C 2.494179 1.394653 0.000000 4 C 2.888899 2.394221 1.396794 0.000000 5 C 2.518917 2.711368 2.394122 1.394493 0.000000 6 C 1.522043 2.519567 2.889710 2.494650 1.489910 7 H 1.123967 2.154502 3.395836 3.838526 3.295357 8 H 2.206086 1.102310 2.172753 3.397362 3.802092 9 H 3.471354 2.173158 1.099475 2.171182 3.394966 10 H 3.983389 3.395148 2.171209 1.099481 2.172999 11 H 3.507064 3.801773 3.396764 2.172111 1.102250 12 H 2.180115 3.294750 3.838200 3.395598 2.154368 13 H 2.169966 3.258988 3.466495 2.975932 2.118338 14 H 1.126178 2.117884 2.974023 3.463895 3.257060 15 C 2.944638 2.828045 3.781750 4.181798 3.765852 16 C 2.833600 2.169537 2.635145 2.986387 2.922150 17 C 3.190413 2.920542 2.984951 2.635406 2.171478 18 C 3.485464 3.765649 4.180989 3.781100 2.828310 19 O 3.345825 3.706811 4.536578 4.536414 3.706421 20 H 3.516170 2.424487 2.646400 3.282319 3.632545 21 H 4.055886 3.628267 3.277015 2.642589 2.423446 22 O 4.339264 4.836163 5.163787 4.523701 3.369231 23 O 3.471323 3.368609 4.524487 5.164286 4.835315 6 7 8 9 10 6 C 0.000000 7 H 2.179939 0.000000 8 H 3.507272 2.488792 0.000000 9 H 3.984270 4.313709 2.516686 0.000000 10 H 3.471659 4.935796 4.311515 2.509486 0.000000 11 H 2.206652 4.170597 4.883022 4.310628 2.515795 12 H 1.123920 2.292493 4.169640 4.935389 4.313481 13 H 1.126140 2.901633 4.215031 4.494233 3.810336 14 H 2.169808 1.800562 2.592737 3.808707 4.491195 15 C 3.483892 2.416813 2.952811 4.492345 5.089938 16 C 3.190338 2.889941 2.559680 3.266965 3.771325 17 C 2.834679 3.404475 3.665655 3.768965 3.267712 18 C 2.945191 3.328723 4.455715 5.088419 4.491591 19 O 3.344664 2.759424 4.103454 5.409858 5.409873 20 H 4.058274 3.661398 2.504794 2.899616 3.896664 21 H 3.515083 4.424903 4.405968 3.890229 2.896434 22 O 3.473699 4.178278 5.597293 6.109315 5.117237 23 O 4.335782 2.692542 3.106349 5.118860 6.110847 11 12 13 14 15 11 H 0.000000 12 H 2.489401 0.000000 13 H 2.593908 1.800467 0.000000 14 H 4.213989 2.902994 2.260237 0.000000 15 C 4.454972 3.324638 4.570445 3.967844 0.000000 16 C 3.666491 3.402466 4.278243 3.887077 1.488091 17 C 2.560787 2.889710 3.888485 4.277896 2.329977 18 C 2.951809 2.416245 3.967862 4.572310 2.280137 19 O 4.101812 2.755923 4.387063 4.389055 1.409922 20 H 4.408986 4.424435 5.080339 4.439189 2.247598 21 H 2.503734 3.660320 4.438468 5.076846 3.346340 22 O 3.105409 2.695178 4.299967 5.342017 3.407542 23 O 5.595634 4.172147 5.337826 4.298275 1.220538 16 17 18 19 20 16 C 0.000000 17 C 1.410049 0.000000 18 C 2.330198 1.487947 0.000000 19 O 2.360292 2.360044 1.409855 0.000000 20 H 1.092628 2.234207 3.345549 3.341548 0.000000 21 H 2.234487 1.092535 2.248097 3.342375 2.693933 22 O 3.539084 2.503015 1.220659 2.234690 4.532503 23 O 2.503154 3.538803 3.407309 2.234437 2.931044 21 22 23 21 H 0.000000 22 O 2.931002 0.000000 23 O 4.533533 4.438632 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966619 0.762651 1.437807 2 6 0 -1.370575 1.355534 0.132047 3 6 0 -2.306556 0.696782 -0.664848 4 6 0 -2.306328 -0.700010 -0.662559 5 6 0 -1.370124 -1.355831 0.136209 6 6 0 -0.965226 -0.759389 1.440105 7 1 0 0.043234 1.149121 1.744628 8 1 0 -1.212365 2.441439 0.027808 9 1 0 -2.915113 1.251817 -1.393162 10 1 0 -2.915094 -1.257665 -1.388702 11 1 0 -1.210454 -2.441579 0.033189 12 1 0 0.045819 -1.143370 1.745950 13 1 0 -1.691714 -1.128104 2.217572 14 1 0 -1.695278 1.132125 2.212934 15 6 0 1.424823 1.140092 -0.238329 16 6 0 0.292385 0.704901 -1.100077 17 6 0 0.292572 -0.705147 -1.099660 18 6 0 1.425004 -1.140045 -0.238005 19 8 0 2.076572 0.000107 0.275029 20 1 0 -0.063476 1.346297 -1.909899 21 1 0 -0.066818 -1.347632 -1.906930 22 8 0 1.886334 -2.219349 0.097086 23 8 0 1.885235 2.219283 0.097945 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197315 0.8809901 0.6754153 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5505105678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.005984 0.000145 0.004875 Ang= -0.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504185740450E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050672 0.000018386 -0.000061412 2 6 0.000035867 -0.000003643 0.000255344 3 6 -0.000111961 -0.000077496 -0.000140206 4 6 -0.000061753 -0.000091457 -0.000132571 5 6 0.000081072 0.000123208 -0.000089021 6 6 0.000038354 0.000195146 0.000179565 7 1 -0.000024222 -0.000006247 -0.000001021 8 1 -0.000008497 -0.000000549 0.000075181 9 1 -0.000002676 -0.000002684 -0.000000781 10 1 -0.000021985 0.000023821 -0.000003739 11 1 0.000011975 -0.000052487 -0.000043697 12 1 -0.000039730 -0.000018029 -0.000036764 13 1 -0.000010144 -0.000014571 0.000034401 14 1 -0.000002883 -0.000002474 -0.000047378 15 6 -0.000152381 -0.000266044 0.000072918 16 6 0.000029159 0.000136550 0.000009855 17 6 0.000163466 -0.000088617 0.000151418 18 6 -0.000211505 -0.000021969 -0.000096363 19 8 0.000044640 0.000055447 0.000044268 20 1 0.000111961 -0.000039695 0.000020929 21 1 -0.000035835 0.000053298 -0.000000168 22 8 0.000170023 0.000133468 -0.000272564 23 8 -0.000053618 -0.000053361 0.000081805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272564 RMS 0.000097200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323220 RMS 0.000059259 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06748 0.00129 0.00406 0.00739 0.00809 Eigenvalues --- 0.01109 0.01195 0.01329 0.01863 0.01971 Eigenvalues --- 0.02416 0.02526 0.02897 0.03003 0.03232 Eigenvalues --- 0.03530 0.03654 0.03760 0.03880 0.04048 Eigenvalues --- 0.04141 0.04507 0.04630 0.05319 0.05724 Eigenvalues --- 0.05819 0.06202 0.06681 0.07215 0.08229 Eigenvalues --- 0.09151 0.10508 0.10686 0.11214 0.12179 Eigenvalues --- 0.13530 0.14503 0.15942 0.16653 0.23488 Eigenvalues --- 0.29354 0.29927 0.32271 0.35544 0.35750 Eigenvalues --- 0.37705 0.39689 0.39818 0.40236 0.40363 Eigenvalues --- 0.40554 0.40589 0.40919 0.41219 0.41651 Eigenvalues --- 0.45498 0.46031 0.49995 0.53239 0.62595 Eigenvalues --- 0.68611 0.97227 0.98774 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 -0.57994 -0.55528 0.14337 0.13667 -0.13165 D44 R20 R5 D84 D64 1 -0.13048 0.12644 0.12033 -0.11815 0.11616 RFO step: Lambda0=7.836016162D-09 Lambda=-4.72948410D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00355470 RMS(Int)= 0.00000583 Iteration 2 RMS(Cart)= 0.00000703 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81544 -0.00006 0.00000 -0.00017 -0.00017 2.81527 R2 2.87624 -0.00001 0.00000 0.00017 0.00017 2.87642 R3 2.12399 0.00002 0.00000 0.00012 0.00012 2.12411 R4 2.12817 0.00002 0.00000 -0.00002 -0.00002 2.12814 R5 2.63551 -0.00022 0.00000 -0.00099 -0.00099 2.63453 R6 2.08306 -0.00006 0.00000 -0.00013 -0.00013 2.08294 R7 4.09983 -0.00008 0.00000 0.00305 0.00305 4.10288 R8 2.63956 -0.00006 0.00000 -0.00020 -0.00020 2.63936 R9 2.07771 0.00000 0.00000 0.00004 0.00004 2.07775 R10 2.63521 -0.00014 0.00000 -0.00034 -0.00034 2.63487 R11 2.07772 0.00000 0.00000 0.00000 0.00000 2.07771 R12 2.81552 -0.00019 0.00000 -0.00044 -0.00044 2.81508 R13 2.08295 -0.00002 0.00000 -0.00002 -0.00002 2.08293 R14 4.10350 -0.00006 0.00000 -0.00346 -0.00346 4.10004 R15 2.12390 0.00005 0.00000 0.00023 0.00023 2.12413 R16 2.12810 0.00001 0.00000 0.00007 0.00007 2.12816 R17 2.81208 0.00014 0.00000 0.00048 0.00049 2.81257 R18 2.66437 -0.00023 0.00000 -0.00106 -0.00106 2.66331 R19 2.30648 -0.00008 0.00000 -0.00001 -0.00001 2.30647 R20 2.66461 -0.00007 0.00000 0.00022 0.00022 2.66483 R21 2.06477 0.00000 0.00000 -0.00020 -0.00020 2.06456 R22 2.81181 0.00009 0.00000 0.00086 0.00086 2.81268 R23 2.06459 0.00002 0.00000 0.00012 0.00012 2.06472 R24 2.66424 -0.00021 0.00000 -0.00074 -0.00074 2.66350 R25 2.30671 -0.00032 0.00000 -0.00045 -0.00045 2.30626 A1 1.98178 -0.00008 0.00000 -0.00091 -0.00092 1.98087 A2 1.92413 0.00004 0.00000 0.00014 0.00014 1.92426 A3 1.87260 0.00001 0.00000 0.00049 0.00049 1.87309 A4 1.92049 0.00001 0.00000 -0.00022 -0.00022 1.92027 A5 1.90459 0.00005 0.00000 0.00091 0.00091 1.90550 A6 1.85525 -0.00002 0.00000 -0.00033 -0.00033 1.85492 A7 2.08838 0.00003 0.00000 0.00153 0.00153 2.08991 A8 2.02193 -0.00002 0.00000 0.00018 0.00018 2.02211 A9 1.74221 0.00003 0.00000 -0.00068 -0.00069 1.74152 A10 2.10320 -0.00002 0.00000 -0.00068 -0.00068 2.10252 A11 1.61907 -0.00002 0.00000 -0.00151 -0.00151 1.61756 A12 1.70289 -0.00002 0.00000 -0.00042 -0.00042 1.70247 A13 2.06155 0.00001 0.00000 0.00004 0.00003 2.06159 A14 2.10775 0.00000 0.00000 0.00008 0.00008 2.10783 A15 2.10133 0.00000 0.00000 -0.00011 -0.00011 2.10122 A16 2.06161 0.00001 0.00000 -0.00018 -0.00018 2.06143 A17 2.10137 -0.00001 0.00000 -0.00009 -0.00009 2.10128 A18 2.10772 0.00000 0.00000 0.00015 0.00015 2.10786 A19 2.08917 -0.00001 0.00000 -0.00053 -0.00053 2.08864 A20 2.10246 0.00005 0.00000 0.00053 0.00053 2.10299 A21 1.61795 -0.00002 0.00000 0.00119 0.00119 1.61913 A22 2.02278 -0.00004 0.00000 -0.00109 -0.00109 2.02170 A23 1.74167 0.00003 0.00000 0.00066 0.00066 1.74233 A24 1.70223 -0.00001 0.00000 0.00097 0.00097 1.70320 A25 1.98095 0.00004 0.00000 0.00050 0.00049 1.98144 A26 1.92078 -0.00003 0.00000 -0.00092 -0.00092 1.91985 A27 1.90484 0.00001 0.00000 0.00059 0.00059 1.90543 A28 1.92394 0.00000 0.00000 0.00046 0.00046 1.92440 A29 1.87319 -0.00003 0.00000 -0.00036 -0.00036 1.87282 A30 1.85521 0.00000 0.00000 -0.00029 -0.00029 1.85492 A31 1.90305 0.00009 0.00000 0.00053 0.00053 1.90358 A32 2.35349 0.00004 0.00000 0.00004 0.00004 2.35354 A33 2.02664 -0.00013 0.00000 -0.00057 -0.00057 2.02607 A34 1.73830 0.00004 0.00000 -0.00112 -0.00112 1.73719 A35 1.87531 0.00001 0.00000 -0.00046 -0.00047 1.87484 A36 1.56603 -0.00005 0.00000 -0.00239 -0.00239 1.56365 A37 1.86730 -0.00008 0.00000 -0.00015 -0.00015 1.86715 A38 2.10063 0.00007 0.00000 0.00170 0.00170 2.10232 A39 2.19849 0.00001 0.00000 0.00060 0.00059 2.19909 A40 1.87519 -0.00004 0.00000 0.00015 0.00014 1.87534 A41 1.73715 0.00007 0.00000 0.00218 0.00218 1.73933 A42 1.56324 0.00001 0.00000 0.00124 0.00124 1.56448 A43 1.86769 -0.00008 0.00000 -0.00077 -0.00077 1.86692 A44 2.19914 0.00002 0.00000 -0.00050 -0.00050 2.19864 A45 2.10176 0.00005 0.00000 -0.00049 -0.00050 2.10126 A46 1.90296 0.00011 0.00000 0.00067 0.00067 1.90362 A47 2.35327 0.00008 0.00000 0.00055 0.00055 2.35382 A48 2.02695 -0.00018 0.00000 -0.00121 -0.00121 2.02573 A49 1.88362 -0.00004 0.00000 -0.00026 -0.00026 1.88336 D1 0.57501 0.00001 0.00000 -0.00452 -0.00452 0.57050 D2 -2.95667 0.00001 0.00000 -0.00192 -0.00192 -2.95859 D3 -1.15133 0.00000 0.00000 -0.00273 -0.00272 -1.15405 D4 2.73907 -0.00001 0.00000 -0.00537 -0.00538 2.73369 D5 -0.79261 -0.00001 0.00000 -0.00278 -0.00278 -0.79539 D6 1.01272 -0.00002 0.00000 -0.00358 -0.00358 1.00914 D7 -1.53095 -0.00001 0.00000 -0.00543 -0.00543 -1.53637 D8 1.22056 -0.00001 0.00000 -0.00283 -0.00283 1.21773 D9 3.02589 -0.00001 0.00000 -0.00363 -0.00363 3.02226 D10 -0.00143 0.00000 0.00000 0.00576 0.00576 0.00433 D11 2.16396 0.00002 0.00000 0.00602 0.00602 2.16997 D12 -2.08965 0.00001 0.00000 0.00549 0.00549 -2.08416 D13 -2.16746 0.00001 0.00000 0.00642 0.00642 -2.16104 D14 -0.00207 0.00002 0.00000 0.00668 0.00668 0.00461 D15 2.02751 0.00001 0.00000 0.00615 0.00615 2.03366 D16 2.08640 0.00000 0.00000 0.00642 0.00642 2.09282 D17 -2.03139 0.00001 0.00000 0.00668 0.00668 -2.02471 D18 -0.00181 0.00000 0.00000 0.00615 0.00615 0.00434 D19 -0.59992 -0.00001 0.00000 0.00085 0.00085 -0.59907 D20 2.71060 -0.00001 0.00000 0.00078 0.00078 2.71138 D21 2.95014 -0.00001 0.00000 -0.00210 -0.00209 2.94804 D22 -0.02253 -0.00001 0.00000 -0.00216 -0.00216 -0.02469 D23 1.19681 0.00002 0.00000 -0.00057 -0.00058 1.19624 D24 -1.77585 0.00002 0.00000 -0.00064 -0.00064 -1.77649 D25 -0.87074 0.00008 0.00000 -0.00249 -0.00249 -0.87323 D26 1.07235 0.00002 0.00000 -0.00324 -0.00324 1.06911 D27 -2.97877 0.00001 0.00000 -0.00365 -0.00365 -2.98243 D28 -2.97800 0.00004 0.00000 -0.00360 -0.00360 -2.98160 D29 -1.03490 -0.00002 0.00000 -0.00435 -0.00435 -1.03925 D30 1.19716 -0.00002 0.00000 -0.00477 -0.00477 1.19239 D31 1.18862 0.00007 0.00000 -0.00258 -0.00258 1.18604 D32 3.13171 0.00000 0.00000 -0.00333 -0.00333 3.12839 D33 -0.91941 0.00000 0.00000 -0.00374 -0.00374 -0.92315 D34 -0.00018 -0.00001 0.00000 0.00090 0.00090 0.00072 D35 -2.97386 0.00000 0.00000 0.00166 0.00166 -2.97221 D36 2.97313 -0.00001 0.00000 0.00098 0.00098 2.97412 D37 -0.00055 0.00000 0.00000 0.00174 0.00174 0.00119 D38 0.59977 0.00000 0.00000 0.00021 0.00021 0.59998 D39 -2.94754 -0.00001 0.00000 -0.00311 -0.00311 -2.95065 D40 -1.19580 -0.00002 0.00000 -0.00117 -0.00117 -1.19697 D41 -2.71037 0.00000 0.00000 -0.00057 -0.00057 -2.71094 D42 0.02550 -0.00002 0.00000 -0.00389 -0.00389 0.02161 D43 1.77725 -0.00003 0.00000 -0.00196 -0.00196 1.77529 D44 -0.57302 0.00001 0.00000 -0.00385 -0.00385 -0.57687 D45 -2.73670 0.00001 0.00000 -0.00335 -0.00335 -2.74005 D46 1.53314 0.00002 0.00000 -0.00305 -0.00305 1.53009 D47 2.95640 0.00000 0.00000 -0.00103 -0.00103 2.95536 D48 0.79272 0.00001 0.00000 -0.00054 -0.00054 0.79218 D49 -1.22063 0.00002 0.00000 -0.00024 -0.00024 -1.22086 D50 1.15187 0.00001 0.00000 -0.00218 -0.00218 1.14968 D51 -1.01181 0.00001 0.00000 -0.00169 -0.00169 -1.01350 D52 -3.02516 0.00002 0.00000 -0.00139 -0.00139 -3.02654 D53 1.03724 -0.00001 0.00000 -0.00400 -0.00400 1.03324 D54 2.98026 -0.00008 0.00000 -0.00392 -0.00392 2.97635 D55 -1.19439 -0.00002 0.00000 -0.00398 -0.00398 -1.19837 D56 -1.07048 0.00000 0.00000 -0.00383 -0.00383 -1.07431 D57 0.87255 -0.00007 0.00000 -0.00375 -0.00375 0.86880 D58 2.98108 -0.00001 0.00000 -0.00382 -0.00381 2.97727 D59 -3.13042 0.00004 0.00000 -0.00311 -0.00311 -3.13353 D60 -1.18740 -0.00003 0.00000 -0.00303 -0.00303 -1.19043 D61 0.92114 0.00002 0.00000 -0.00310 -0.00310 0.91804 D62 1.93917 0.00002 0.00000 -0.00141 -0.00141 1.93776 D63 -0.01023 0.00001 0.00000 -0.00042 -0.00042 -0.01064 D64 -2.67965 0.00000 0.00000 -0.00452 -0.00452 -2.68417 D65 -1.20499 0.00000 0.00000 -0.00240 -0.00240 -1.20739 D66 3.12880 0.00000 0.00000 -0.00141 -0.00141 3.12739 D67 0.45938 -0.00002 0.00000 -0.00552 -0.00552 0.45386 D68 0.01678 -0.00001 0.00000 -0.00048 -0.00048 0.01629 D69 -3.12279 0.00000 0.00000 0.00030 0.00030 -3.12249 D70 -0.00133 0.00000 0.00000 0.00479 0.00479 0.00346 D71 -1.85344 -0.00003 0.00000 0.00260 0.00260 -1.85084 D72 1.78971 -0.00001 0.00000 0.00632 0.00631 1.79603 D73 1.85197 0.00002 0.00000 0.00328 0.00328 1.85525 D74 -0.00014 -0.00001 0.00000 0.00109 0.00109 0.00094 D75 -2.64018 0.00001 0.00000 0.00481 0.00480 -2.63537 D76 -1.79586 0.00005 0.00000 0.00805 0.00805 -1.78781 D77 2.63521 0.00002 0.00000 0.00586 0.00586 2.64107 D78 -0.00482 0.00004 0.00000 0.00958 0.00957 0.00476 D79 -1.93846 0.00004 0.00000 -0.00222 -0.00221 -1.94067 D80 1.20747 0.00001 0.00000 -0.00467 -0.00466 1.20281 D81 0.01047 0.00001 0.00000 -0.00143 -0.00143 0.00904 D82 -3.12678 -0.00003 0.00000 -0.00387 -0.00388 -3.13066 D83 2.68410 -0.00002 0.00000 -0.00489 -0.00489 2.67921 D84 -0.45315 -0.00006 0.00000 -0.00734 -0.00734 -0.46049 D85 -0.01686 0.00000 0.00000 0.00116 0.00116 -0.01570 D86 3.12130 0.00003 0.00000 0.00310 0.00310 3.12440 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.015735 0.001800 NO RMS Displacement 0.003555 0.001200 NO Predicted change in Energy=-2.360864D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.379633 -0.890818 -1.122232 2 6 0 1.757721 0.538675 -0.940484 3 6 0 2.372671 0.946444 0.242379 4 6 0 1.999341 0.313962 1.430373 5 6 0 1.033613 -0.689635 1.364974 6 6 0 0.976228 -1.581220 0.172952 7 1 0 0.554434 -0.981709 -1.880014 8 1 0 1.882387 1.124376 -1.865877 9 1 0 3.008603 1.843071 0.265631 10 1 0 2.336958 0.707410 2.399943 11 1 0 0.579212 -1.089454 2.286166 12 1 0 -0.051055 -2.025250 0.068096 13 1 0 1.674659 -2.443403 0.365575 14 1 0 2.271294 -1.420218 -1.561465 15 6 0 -1.017061 0.793963 -1.425134 16 6 0 -0.163240 1.355210 -0.342928 17 6 0 -0.540892 0.713084 0.854410 18 6 0 -1.626624 -0.244901 0.509739 19 8 0 -1.877813 -0.177285 -0.875510 20 1 0 0.247668 2.363875 -0.428665 21 1 0 -0.477627 1.138931 1.858616 22 8 0 -2.310761 -1.034216 1.140902 23 8 0 -1.125370 0.989720 -2.624987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489776 0.000000 3 C 2.494759 1.394132 0.000000 4 C 2.889866 2.393708 1.396688 0.000000 5 C 2.519206 2.710759 2.393752 1.394315 0.000000 6 C 1.522134 2.518814 2.888591 2.493909 1.489675 7 H 1.124032 2.154573 3.395337 3.837341 3.293155 8 H 2.206077 1.102244 2.171816 3.396427 3.801244 9 H 3.471867 2.172755 1.099496 2.171039 3.394663 10 H 3.984536 3.394472 2.171058 1.099479 2.172925 11 H 3.506752 3.801442 3.396828 2.172263 1.102239 12 H 2.179606 3.295848 3.838721 3.395855 2.154591 13 H 2.170514 3.256605 3.463157 2.973596 2.117886 14 H 1.126166 2.118168 2.977452 3.468780 3.260314 15 C 2.945229 2.828334 3.780758 4.181268 3.767099 16 C 2.834151 2.171150 2.634486 2.984216 2.920749 17 C 3.188735 2.921590 2.986283 2.635112 2.169646 18 C 3.481109 3.764430 4.181524 3.782527 2.829501 19 O 3.343793 3.705932 4.536415 4.537702 3.709269 20 H 3.515025 2.423545 2.641031 3.275137 3.627502 21 H 4.056446 3.632086 3.282297 2.645626 2.423052 22 O 4.331437 4.833085 5.163806 4.525302 3.369538 23 O 3.474153 3.369453 4.523268 5.163953 4.837482 6 7 8 9 10 6 C 0.000000 7 H 2.179907 0.000000 8 H 3.506879 2.489830 0.000000 9 H 3.983077 4.313481 2.515594 0.000000 10 H 3.471153 4.934425 4.310188 2.509207 0.000000 11 H 2.205704 4.167647 4.882497 4.310940 2.516215 12 H 1.124041 2.291446 4.171162 4.936034 4.313646 13 H 1.126175 2.904156 4.213261 4.490351 3.808532 14 H 2.170557 1.800381 2.592079 3.811950 4.497095 15 C 3.488348 2.414440 2.951309 4.490577 5.088040 16 C 3.191729 2.887712 2.560712 3.266334 3.767489 17 C 2.833702 3.398403 3.666252 3.771266 3.266607 18 C 2.945168 3.318256 4.453272 5.089651 4.493300 19 O 3.349008 2.751718 4.100519 5.409353 5.410691 20 H 4.056663 3.659706 2.504843 2.894139 3.887162 21 H 3.514879 4.420364 4.409278 3.897078 2.898471 22 O 3.469933 4.163897 5.593097 6.110689 5.120521 23 O 4.342224 2.695044 3.104994 5.116015 6.108792 11 12 13 14 15 11 H 0.000000 12 H 2.488531 0.000000 13 H 2.592654 1.800398 0.000000 14 H 4.216255 2.900833 2.261937 0.000000 15 C 4.457477 3.333296 4.575208 3.966669 0.000000 16 C 3.666027 3.407203 4.278937 3.887774 1.488348 17 C 2.560020 2.890796 3.887292 4.277361 2.330151 18 C 2.955449 2.418080 3.968963 4.567824 2.279154 19 O 4.106729 2.764491 4.392680 4.385260 1.409363 20 H 4.405192 4.427236 5.077109 4.438204 2.248802 21 H 2.503080 3.660596 4.437862 5.079642 3.345595 22 O 3.109120 2.690601 4.297734 5.333574 3.405943 23 O 5.598928 4.182929 5.345087 4.298396 1.220532 16 17 18 19 20 16 C 0.000000 17 C 1.410165 0.000000 18 C 2.329998 1.488404 0.000000 19 O 2.360497 2.360666 1.409463 0.000000 20 H 1.092520 2.234551 3.346533 3.342878 0.000000 21 H 2.234371 1.092601 2.248255 3.341914 2.694104 22 O 3.538779 2.503513 1.220422 2.233315 4.533887 23 O 2.503412 3.538976 3.406179 2.233549 2.932126 21 22 23 21 H 0.000000 22 O 2.932245 0.000000 23 O 4.532607 4.436597 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962480 0.757041 1.441318 2 6 0 -1.367684 1.356799 0.139192 3 6 0 -2.305066 0.704831 -0.660718 4 6 0 -2.308059 -0.691843 -0.666163 5 6 0 -1.373870 -1.353935 0.129474 6 6 0 -0.969195 -0.765071 1.436612 7 1 0 0.050758 1.136507 1.745952 8 1 0 -1.206157 2.442529 0.038988 9 1 0 -2.912678 1.265202 -1.385758 10 1 0 -2.917162 -1.243979 -1.396226 11 1 0 -1.218183 -2.439928 0.023110 12 1 0 0.039401 -1.154910 1.743574 13 1 0 -1.699233 -1.134114 2.210641 14 1 0 -1.685862 1.127761 2.220764 15 6 0 1.426875 1.138427 -0.237938 16 6 0 0.292667 0.706090 -1.099237 17 6 0 0.290940 -0.704074 -1.100750 18 6 0 1.423393 -1.140724 -0.239221 19 8 0 2.077386 -0.002371 0.273646 20 1 0 -0.066868 1.349539 -1.905654 21 1 0 -0.066467 -1.344561 -1.910573 22 8 0 1.882261 -2.220190 0.097858 23 8 0 1.890020 2.216400 0.098467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203055 0.8807859 0.6754640 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5683805286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001266 -0.000076 0.000913 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504185799007E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056938 0.000043320 0.000097522 2 6 -0.000090969 -0.000012359 -0.000233131 3 6 0.000148232 0.000057365 0.000072693 4 6 0.000012192 0.000022794 0.000142297 5 6 0.000003625 -0.000102526 0.000056654 6 6 -0.000069184 -0.000098783 -0.000156040 7 1 0.000019836 -0.000000207 -0.000004690 8 1 0.000007029 -0.000014498 -0.000036175 9 1 -0.000011520 0.000018817 -0.000002155 10 1 0.000016200 -0.000009803 0.000008835 11 1 -0.000030092 0.000043145 0.000021769 12 1 -0.000008484 0.000019331 0.000034859 13 1 0.000014209 0.000009466 -0.000023927 14 1 -0.000009188 -0.000009089 0.000031988 15 6 0.000147827 0.000270365 -0.000049019 16 6 -0.000116620 -0.000179808 -0.000033860 17 6 -0.000114767 0.000046152 -0.000132564 18 6 0.000186243 0.000027694 0.000074118 19 8 -0.000031618 -0.000030649 -0.000015404 20 1 -0.000076405 0.000026653 -0.000019840 21 1 0.000037312 -0.000030385 0.000003234 22 8 -0.000149394 -0.000130843 0.000240665 23 8 0.000058596 0.000033850 -0.000077828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270365 RMS 0.000087564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292834 RMS 0.000051457 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06721 0.00030 0.00402 0.00703 0.00843 Eigenvalues --- 0.01106 0.01218 0.01334 0.01863 0.01955 Eigenvalues --- 0.02418 0.02527 0.02873 0.03020 0.03254 Eigenvalues --- 0.03532 0.03641 0.03759 0.03876 0.04049 Eigenvalues --- 0.04146 0.04496 0.04617 0.05336 0.05777 Eigenvalues --- 0.05852 0.06211 0.06688 0.07200 0.08230 Eigenvalues --- 0.09164 0.10523 0.10688 0.11218 0.12186 Eigenvalues --- 0.13558 0.14515 0.15969 0.16677 0.23627 Eigenvalues --- 0.29416 0.30170 0.32312 0.35630 0.35936 Eigenvalues --- 0.37722 0.39697 0.39838 0.40236 0.40376 Eigenvalues --- 0.40559 0.40589 0.40931 0.41251 0.41667 Eigenvalues --- 0.45535 0.46048 0.49984 0.53284 0.62645 Eigenvalues --- 0.68654 0.97281 0.98950 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 -0.58013 -0.55260 0.14305 0.13541 -0.13447 D44 R20 R5 D64 D84 1 -0.12835 0.12627 0.12001 0.11985 -0.11960 RFO step: Lambda0=1.212915592D-08 Lambda=-3.06938066D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00635750 RMS(Int)= 0.00001688 Iteration 2 RMS(Cart)= 0.00002148 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81527 -0.00001 0.00000 0.00011 0.00010 2.81537 R2 2.87642 0.00000 0.00000 0.00002 0.00002 2.87644 R3 2.12411 -0.00001 0.00000 -0.00011 -0.00011 2.12400 R4 2.12814 -0.00002 0.00000 0.00007 0.00007 2.12822 R5 2.63453 0.00018 0.00000 0.00019 0.00019 2.63472 R6 2.08294 0.00002 0.00000 0.00003 0.00003 2.08297 R7 4.10288 0.00007 0.00000 -0.00368 -0.00368 4.09920 R8 2.63936 0.00009 0.00000 0.00000 0.00001 2.63936 R9 2.07775 0.00001 0.00000 -0.00003 -0.00003 2.07771 R10 2.63487 0.00008 0.00000 -0.00018 -0.00018 2.63469 R11 2.07771 0.00001 0.00000 0.00003 0.00003 2.07774 R12 2.81508 0.00011 0.00000 -0.00005 -0.00005 2.81503 R13 2.08293 0.00001 0.00000 0.00000 0.00000 2.08293 R14 4.10004 0.00003 0.00000 0.00399 0.00399 4.10402 R15 2.12413 0.00000 0.00000 0.00009 0.00009 2.12422 R16 2.12816 0.00000 0.00000 -0.00006 -0.00006 2.12810 R17 2.81257 -0.00017 0.00000 0.00042 0.00042 2.81299 R18 2.66331 0.00020 0.00000 -0.00015 -0.00015 2.66316 R19 2.30647 0.00008 0.00000 0.00000 0.00000 2.30647 R20 2.66483 0.00005 0.00000 -0.00006 -0.00007 2.66476 R21 2.06456 0.00000 0.00000 0.00015 0.00015 2.06472 R22 2.81268 -0.00009 0.00000 -0.00038 -0.00038 2.81230 R23 2.06472 -0.00001 0.00000 -0.00015 -0.00015 2.06457 R24 2.66350 0.00017 0.00000 0.00017 0.00017 2.66367 R25 2.30626 0.00029 0.00000 0.00002 0.00002 2.30628 A1 1.98087 0.00007 0.00000 -0.00015 -0.00017 1.98070 A2 1.92426 -0.00004 0.00000 0.00046 0.00047 1.92473 A3 1.87309 0.00001 0.00000 -0.00080 -0.00080 1.87229 A4 1.92027 -0.00001 0.00000 0.00023 0.00024 1.92051 A5 1.90550 -0.00004 0.00000 -0.00013 -0.00012 1.90538 A6 1.85492 0.00001 0.00000 0.00039 0.00039 1.85531 A7 2.08991 -0.00003 0.00000 -0.00123 -0.00123 2.08867 A8 2.02211 0.00002 0.00000 0.00016 0.00016 2.02228 A9 1.74152 -0.00004 0.00000 0.00097 0.00096 1.74249 A10 2.10252 0.00001 0.00000 0.00004 0.00004 2.10256 A11 1.61756 0.00003 0.00000 0.00177 0.00177 1.61934 A12 1.70247 0.00002 0.00000 -0.00015 -0.00015 1.70232 A13 2.06159 -0.00001 0.00000 -0.00015 -0.00016 2.06143 A14 2.10783 0.00000 0.00000 0.00018 0.00018 2.10801 A15 2.10122 0.00001 0.00000 0.00001 0.00001 2.10123 A16 2.06143 -0.00001 0.00000 0.00025 0.00024 2.06167 A17 2.10128 0.00001 0.00000 -0.00006 -0.00005 2.10123 A18 2.10786 0.00000 0.00000 -0.00017 -0.00016 2.10770 A19 2.08864 0.00001 0.00000 0.00115 0.00114 2.08978 A20 2.10299 -0.00004 0.00000 0.00008 0.00008 2.10307 A21 1.61913 0.00003 0.00000 -0.00182 -0.00182 1.61731 A22 2.02170 0.00004 0.00000 -0.00007 -0.00007 2.02162 A23 1.74233 -0.00005 0.00000 -0.00109 -0.00109 1.74124 A24 1.70320 0.00000 0.00000 0.00000 0.00001 1.70320 A25 1.98144 -0.00003 0.00000 0.00024 0.00023 1.98167 A26 1.91985 0.00003 0.00000 -0.00009 -0.00009 1.91977 A27 1.90543 -0.00001 0.00000 0.00003 0.00004 1.90547 A28 1.92440 -0.00001 0.00000 -0.00047 -0.00046 1.92394 A29 1.87282 0.00001 0.00000 0.00060 0.00061 1.87343 A30 1.85492 0.00000 0.00000 -0.00034 -0.00034 1.85458 A31 1.90358 -0.00009 0.00000 0.00013 0.00013 1.90370 A32 2.35354 -0.00003 0.00000 -0.00019 -0.00019 2.35335 A33 2.02607 0.00012 0.00000 0.00006 0.00006 2.02613 A34 1.73719 -0.00003 0.00000 0.00221 0.00221 1.73940 A35 1.87484 -0.00001 0.00000 0.00155 0.00154 1.87638 A36 1.56365 0.00004 0.00000 0.00003 0.00003 1.56368 A37 1.86715 0.00008 0.00000 -0.00040 -0.00040 1.86675 A38 2.10232 -0.00007 0.00000 -0.00089 -0.00089 2.10143 A39 2.19909 -0.00002 0.00000 -0.00056 -0.00057 2.19852 A40 1.87534 0.00003 0.00000 -0.00148 -0.00149 1.87384 A41 1.73933 -0.00006 0.00000 -0.00238 -0.00238 1.73695 A42 1.56448 -0.00001 0.00000 0.00040 0.00041 1.56488 A43 1.86692 0.00006 0.00000 0.00041 0.00041 1.86733 A44 2.19864 -0.00001 0.00000 0.00045 0.00045 2.19909 A45 2.10126 -0.00004 0.00000 0.00081 0.00080 2.10206 A46 1.90362 -0.00010 0.00000 -0.00012 -0.00012 1.90351 A47 2.35382 -0.00006 0.00000 0.00014 0.00014 2.35397 A48 2.02573 0.00016 0.00000 -0.00002 -0.00002 2.02571 A49 1.88336 0.00005 0.00000 -0.00002 -0.00002 1.88334 D1 0.57050 0.00001 0.00000 0.00811 0.00811 0.57860 D2 -2.95859 0.00000 0.00000 0.00536 0.00536 -2.95323 D3 -1.15405 0.00000 0.00000 0.00575 0.00576 -1.14830 D4 2.73369 0.00001 0.00000 0.00866 0.00865 2.74234 D5 -0.79539 0.00001 0.00000 0.00591 0.00591 -0.78949 D6 1.00914 0.00001 0.00000 0.00630 0.00630 1.01544 D7 -1.53637 0.00001 0.00000 0.00891 0.00891 -1.52746 D8 1.21773 0.00000 0.00000 0.00616 0.00617 1.22389 D9 3.02226 0.00001 0.00000 0.00656 0.00656 3.02882 D10 0.00433 -0.00003 0.00000 -0.01083 -0.01083 -0.00651 D11 2.16997 -0.00003 0.00000 -0.01134 -0.01134 2.15864 D12 -2.08416 -0.00002 0.00000 -0.01178 -0.01178 -2.09594 D13 -2.16104 -0.00001 0.00000 -0.01151 -0.01150 -2.17255 D14 0.00461 -0.00002 0.00000 -0.01201 -0.01201 -0.00740 D15 2.03366 -0.00001 0.00000 -0.01245 -0.01245 2.02121 D16 2.09282 0.00000 0.00000 -0.01204 -0.01204 2.08079 D17 -2.02471 -0.00001 0.00000 -0.01254 -0.01254 -2.03726 D18 0.00434 0.00001 0.00000 -0.01298 -0.01298 -0.00865 D19 -0.59907 0.00001 0.00000 -0.00141 -0.00140 -0.60048 D20 2.71138 0.00002 0.00000 -0.00163 -0.00162 2.70976 D21 2.94804 0.00001 0.00000 0.00146 0.00146 2.94950 D22 -0.02469 0.00002 0.00000 0.00124 0.00124 -0.02345 D23 1.19624 -0.00003 0.00000 0.00056 0.00055 1.19679 D24 -1.77649 -0.00002 0.00000 0.00034 0.00033 -1.77616 D25 -0.87323 -0.00008 0.00000 0.00576 0.00575 -0.86748 D26 1.06911 0.00000 0.00000 0.00668 0.00668 1.07579 D27 -2.98243 -0.00001 0.00000 0.00645 0.00645 -2.97598 D28 -2.98160 -0.00005 0.00000 0.00646 0.00646 -2.97513 D29 -1.03925 0.00002 0.00000 0.00739 0.00739 -1.03186 D30 1.19239 0.00002 0.00000 0.00716 0.00716 1.19955 D31 1.18604 -0.00006 0.00000 0.00612 0.00612 1.19216 D32 3.12839 0.00001 0.00000 0.00704 0.00705 3.13543 D33 -0.92315 0.00000 0.00000 0.00681 0.00681 -0.91634 D34 0.00072 0.00000 0.00000 -0.00173 -0.00173 -0.00101 D35 -2.97221 0.00001 0.00000 -0.00188 -0.00188 -2.97409 D36 2.97412 -0.00001 0.00000 -0.00150 -0.00150 2.97262 D37 0.00119 -0.00001 0.00000 -0.00164 -0.00164 -0.00046 D38 0.59998 -0.00001 0.00000 -0.00154 -0.00154 0.59844 D39 -2.95065 0.00002 0.00000 0.00169 0.00169 -2.94896 D40 -1.19697 0.00003 0.00000 0.00060 0.00061 -1.19636 D41 -2.71094 -0.00001 0.00000 -0.00138 -0.00138 -2.71232 D42 0.02161 0.00002 0.00000 0.00185 0.00185 0.02346 D43 1.77529 0.00003 0.00000 0.00076 0.00077 1.77606 D44 -0.57687 0.00001 0.00000 0.00825 0.00825 -0.56862 D45 -2.74005 -0.00001 0.00000 0.00855 0.00856 -2.73149 D46 1.53009 -0.00002 0.00000 0.00886 0.00886 1.53895 D47 2.95536 0.00000 0.00000 0.00515 0.00515 2.96051 D48 0.79218 -0.00002 0.00000 0.00545 0.00545 0.79763 D49 -1.22086 -0.00003 0.00000 0.00576 0.00576 -1.21511 D50 1.14968 0.00002 0.00000 0.00575 0.00575 1.15543 D51 -1.01350 0.00000 0.00000 0.00605 0.00605 -1.00745 D52 -3.02654 0.00000 0.00000 0.00636 0.00636 -3.02019 D53 1.03324 0.00002 0.00000 0.00730 0.00730 1.04054 D54 2.97635 0.00008 0.00000 0.00634 0.00634 2.98269 D55 -1.19837 0.00003 0.00000 0.00701 0.00701 -1.19136 D56 -1.07431 0.00001 0.00000 0.00671 0.00671 -1.06759 D57 0.86880 0.00006 0.00000 0.00575 0.00575 0.87455 D58 2.97727 0.00002 0.00000 0.00643 0.00643 2.98370 D59 -3.13353 -0.00002 0.00000 0.00705 0.00705 -3.12648 D60 -1.19043 0.00004 0.00000 0.00609 0.00609 -1.18434 D61 0.91804 -0.00001 0.00000 0.00676 0.00676 0.92480 D62 1.93776 -0.00001 0.00000 0.00486 0.00485 1.94261 D63 -0.01064 -0.00001 0.00000 0.00242 0.00242 -0.00822 D64 -2.68417 0.00000 0.00000 0.00603 0.00603 -2.67815 D65 -1.20739 0.00001 0.00000 0.00540 0.00539 -1.20201 D66 3.12739 0.00001 0.00000 0.00295 0.00296 3.13035 D67 0.45386 0.00002 0.00000 0.00656 0.00657 0.46043 D68 0.01629 0.00000 0.00000 -0.00131 -0.00131 0.01498 D69 -3.12249 -0.00001 0.00000 -0.00173 -0.00174 -3.12423 D70 0.00346 -0.00001 0.00000 -0.00854 -0.00854 -0.00507 D71 -1.85084 0.00002 0.00000 -0.00542 -0.00542 -1.85627 D72 1.79603 0.00000 0.00000 -0.00900 -0.00900 1.78703 D73 1.85525 -0.00002 0.00000 -0.00558 -0.00558 1.84967 D74 0.00094 0.00001 0.00000 -0.00247 -0.00247 -0.00152 D75 -2.63537 -0.00001 0.00000 -0.00604 -0.00604 -2.64141 D76 -1.78781 -0.00004 0.00000 -0.00956 -0.00956 -1.79736 D77 2.64107 -0.00001 0.00000 -0.00645 -0.00644 2.63463 D78 0.00476 -0.00002 0.00000 -0.01002 -0.01002 -0.00526 D79 -1.94067 -0.00004 0.00000 0.00418 0.00419 -1.93648 D80 1.20281 -0.00001 0.00000 0.00429 0.00429 1.20710 D81 0.00904 -0.00001 0.00000 0.00175 0.00175 0.01080 D82 -3.13066 0.00002 0.00000 0.00186 0.00185 -3.12881 D83 2.67921 0.00002 0.00000 0.00497 0.00497 2.68419 D84 -0.46049 0.00004 0.00000 0.00508 0.00507 -0.45541 D85 -0.01570 0.00000 0.00000 -0.00023 -0.00023 -0.01593 D86 3.12440 -0.00002 0.00000 -0.00031 -0.00031 3.12409 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.029356 0.001800 NO RMS Displacement 0.006357 0.001200 NO Predicted change in Energy=-1.533791D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384830 -0.888572 -1.124245 2 6 0 1.758380 0.541800 -0.939599 3 6 0 2.372146 0.947519 0.244703 4 6 0 1.999017 0.311330 1.430783 5 6 0 1.033382 -0.692049 1.362752 6 6 0 0.973071 -1.579668 0.167951 7 1 0 0.566103 -0.981833 -1.888641 8 1 0 1.883738 1.129270 -1.863797 9 1 0 3.006900 1.844884 0.270708 10 1 0 2.336933 0.701728 2.401498 11 1 0 0.578096 -1.093542 2.282778 12 1 0 -0.057278 -2.015698 0.059186 13 1 0 1.664245 -2.447856 0.359584 14 1 0 2.281764 -1.415421 -1.555837 15 6 0 -1.018431 0.785975 -1.424046 16 6 0 -0.163644 1.353045 -0.345336 17 6 0 -0.540023 0.716256 0.855208 18 6 0 -1.627824 -0.241377 0.517015 19 8 0 -1.880275 -0.180769 -0.868424 20 1 0 0.243431 2.362942 -0.435762 21 1 0 -0.471424 1.144342 1.858023 22 8 0 -2.312945 -1.025878 1.153112 23 8 0 -1.126210 0.974186 -2.625154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489831 0.000000 3 C 2.494000 1.394233 0.000000 4 C 2.888799 2.393686 1.396692 0.000000 5 C 2.519382 2.710871 2.393847 1.394219 0.000000 6 C 1.522146 2.518731 2.889633 2.494632 1.489650 7 H 1.123972 2.154916 3.396372 3.839803 3.297556 8 H 2.206249 1.102261 2.171946 3.396553 3.801437 9 H 3.471136 2.172941 1.099479 2.171035 3.394608 10 H 3.983267 3.394588 2.171041 1.099493 2.172752 11 H 3.507226 3.801464 3.396807 2.172229 1.102239 12 H 2.179586 3.291653 3.836296 3.394803 2.154268 13 H 2.170527 3.261101 3.470287 2.978699 2.118299 14 H 1.126203 2.117639 2.972137 3.461433 3.255747 15 C 2.944427 2.829309 3.782437 4.180948 3.763074 16 C 2.833605 2.169204 2.634924 2.986113 2.921103 17 C 3.193550 2.921373 2.984447 2.634763 2.171756 18 C 3.491228 3.768484 4.181792 3.780798 2.828497 19 O 3.350722 3.710389 4.538190 4.536234 3.705259 20 H 3.514135 2.421876 2.645351 3.282558 3.632030 21 H 4.058613 3.627916 3.275276 2.641879 2.425298 22 O 4.344968 4.838672 5.164260 4.523079 3.369465 23 O 3.468129 3.368815 4.524962 5.163046 4.831518 6 7 8 9 10 6 C 0.000000 7 H 2.180045 0.000000 8 H 3.506517 2.488681 0.000000 9 H 3.984292 4.314001 2.515891 0.000000 10 H 3.471833 4.937156 4.310559 2.509169 0.000000 11 H 2.205634 4.172932 4.882590 4.310669 2.516067 12 H 1.124086 2.291618 4.166081 4.933359 4.313128 13 H 1.126142 2.899941 4.217515 4.498693 3.813371 14 H 2.170507 1.800625 2.593978 3.806794 4.488415 15 C 3.478045 2.419037 2.955303 4.494082 5.089239 16 C 3.186910 2.892399 2.558822 3.267073 3.771233 17 C 2.834263 3.411118 3.665813 3.767772 3.266205 18 C 2.945763 3.338977 4.458476 5.088598 4.489991 19 O 3.342540 2.768991 4.107891 5.411596 5.408884 20 H 4.054753 3.660941 2.500367 2.899008 3.897747 21 H 3.516127 4.431092 4.404426 3.887039 2.894502 22 O 3.474928 4.188450 5.599871 6.109064 5.115120 23 O 4.327885 2.689309 3.108617 5.121204 6.110223 11 12 13 14 15 11 H 0.000000 12 H 2.489666 0.000000 13 H 2.590861 1.800178 0.000000 14 H 4.212014 2.905125 2.261878 0.000000 15 C 4.452194 3.312576 4.564619 3.969232 0.000000 16 C 3.666463 3.394611 4.276089 3.887125 1.488572 17 C 2.561937 2.886220 3.887936 4.280148 2.329964 18 C 2.951303 2.413387 3.966239 4.578207 2.279151 19 O 4.099612 2.747861 4.383071 4.395393 1.409285 20 H 4.410187 4.416773 5.078884 4.436823 2.248516 21 H 2.507995 3.659671 4.439628 5.078079 3.346584 22 O 3.104649 2.695265 4.297645 5.348037 3.405924 23 O 5.591776 4.157848 5.329697 4.297435 1.220533 16 17 18 19 20 16 C 0.000000 17 C 1.410130 0.000000 18 C 2.330162 1.488203 0.000000 19 O 2.360726 2.360474 1.409554 0.000000 20 H 1.092602 2.234273 3.345424 3.341824 0.000000 21 H 2.234520 1.092521 2.248507 3.342797 2.693967 22 O 3.538943 2.503404 1.220431 2.233387 4.532514 23 O 2.503525 3.538794 3.406235 2.233525 2.932234 21 22 23 21 H 0.000000 22 O 2.932227 0.000000 23 O 4.533936 4.436653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.971093 0.767162 1.435697 2 6 0 -1.376239 1.352479 0.126935 3 6 0 -2.309206 0.687307 -0.667423 4 6 0 -2.303891 -0.709350 -0.659230 5 6 0 -1.365245 -1.358329 0.141781 6 6 0 -0.960278 -0.754932 1.442154 7 1 0 0.035720 1.160735 1.743495 8 1 0 -1.221904 2.438366 0.017351 9 1 0 -2.919693 1.236950 -1.398213 10 1 0 -2.910487 -1.272158 -1.383229 11 1 0 -1.202197 -2.444107 0.044663 12 1 0 0.054642 -1.130803 1.745845 13 1 0 -1.680988 -1.126644 2.223564 14 1 0 -1.703836 1.135063 2.207753 15 6 0 1.421344 1.141758 -0.239287 16 6 0 0.289731 0.702994 -1.101136 17 6 0 0.293899 -0.707128 -1.099066 18 6 0 1.428912 -1.137380 -0.238033 19 8 0 2.077651 0.004804 0.273238 20 1 0 -0.068429 1.342439 -1.911450 21 1 0 -0.064548 -1.351517 -1.905219 22 8 0 1.893437 -2.214204 0.099781 23 8 0 1.878177 2.222422 0.097118 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202874 0.8808331 0.6754850 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5695017345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002520 -0.000012 -0.002352 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504178496962E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075919 0.000051067 0.000124509 2 6 -0.000042974 -0.000047549 -0.000242505 3 6 0.000130812 0.000070913 0.000068782 4 6 0.000022357 -0.000026764 0.000147797 5 6 -0.000042160 -0.000016475 0.000024333 6 6 -0.000073752 -0.000100356 -0.000139491 7 1 -0.000010848 0.000038955 0.000025577 8 1 -0.000000142 -0.000026497 -0.000023983 9 1 -0.000007551 0.000016854 -0.000005982 10 1 0.000000968 0.000004329 0.000009461 11 1 -0.000015206 0.000041214 0.000024178 12 1 0.000013266 -0.000032697 0.000020417 13 1 0.000044637 0.000033982 -0.000008166 14 1 -0.000041893 -0.000038428 -0.000001424 15 6 0.000179994 0.000258304 -0.000069501 16 6 -0.000244869 -0.000071679 -0.000026439 17 6 -0.000032298 -0.000065721 -0.000123027 18 6 0.000167441 0.000040246 0.000066312 19 8 -0.000014777 -0.000038384 -0.000003614 20 1 0.000010210 -0.000006980 -0.000019789 21 1 -0.000017405 -0.000014611 -0.000001458 22 8 -0.000129717 -0.000124414 0.000226281 23 8 0.000027990 0.000054691 -0.000072268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258304 RMS 0.000085853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000270734 RMS 0.000049706 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 13 14 15 17 18 19 20 21 22 23 24 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06774 0.00191 0.00396 0.00722 0.00825 Eigenvalues --- 0.01103 0.01223 0.01342 0.01862 0.01947 Eigenvalues --- 0.02396 0.02524 0.02856 0.03023 0.03249 Eigenvalues --- 0.03520 0.03618 0.03760 0.03858 0.04039 Eigenvalues --- 0.04155 0.04456 0.04615 0.05278 0.05787 Eigenvalues --- 0.05890 0.06198 0.06716 0.07208 0.08256 Eigenvalues --- 0.09151 0.10539 0.10694 0.11225 0.12198 Eigenvalues --- 0.13512 0.14504 0.15968 0.16705 0.23731 Eigenvalues --- 0.29449 0.30343 0.32357 0.35723 0.36051 Eigenvalues --- 0.37753 0.39708 0.39853 0.40236 0.40383 Eigenvalues --- 0.40559 0.40587 0.40939 0.41277 0.41683 Eigenvalues --- 0.45557 0.46040 0.50004 0.53354 0.62686 Eigenvalues --- 0.68720 0.97344 0.99042 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 -0.57805 -0.55396 0.14376 0.13514 -0.13248 D44 R20 D84 R5 D64 1 -0.12921 0.12684 -0.12051 0.11955 0.11761 RFO step: Lambda0=1.069678740D-08 Lambda=-4.40026110D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371829 RMS(Int)= 0.00000640 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81537 -0.00002 0.00000 -0.00014 -0.00014 2.81524 R2 2.87644 -0.00001 0.00000 -0.00017 -0.00017 2.87627 R3 2.12400 -0.00001 0.00000 0.00009 0.00009 2.12408 R4 2.12822 -0.00001 0.00000 -0.00008 -0.00008 2.12814 R5 2.63472 0.00017 0.00000 0.00039 0.00039 2.63511 R6 2.08297 0.00001 0.00000 -0.00003 -0.00003 2.08294 R7 4.09920 0.00007 0.00000 0.00260 0.00260 4.10180 R8 2.63936 0.00009 0.00000 0.00019 0.00020 2.63956 R9 2.07771 0.00001 0.00000 0.00001 0.00001 2.07773 R10 2.63469 0.00006 0.00000 0.00038 0.00038 2.63507 R11 2.07774 0.00001 0.00000 -0.00001 -0.00001 2.07773 R12 2.81503 0.00010 0.00000 0.00028 0.00027 2.81530 R13 2.08293 0.00001 0.00000 0.00003 0.00003 2.08296 R14 4.10402 0.00001 0.00000 -0.00309 -0.00309 4.10094 R15 2.12422 0.00000 0.00000 -0.00015 -0.00015 2.12406 R16 2.12810 0.00000 0.00000 0.00004 0.00004 2.12814 R17 2.81299 -0.00017 0.00000 -0.00091 -0.00091 2.81208 R18 2.66316 0.00020 0.00000 0.00087 0.00087 2.66403 R19 2.30647 0.00008 0.00000 0.00001 0.00001 2.30649 R20 2.66476 0.00007 0.00000 -0.00005 -0.00005 2.66471 R21 2.06472 0.00000 0.00000 -0.00004 -0.00004 2.06468 R22 2.81230 -0.00010 0.00000 -0.00010 -0.00010 2.81219 R23 2.06457 -0.00001 0.00000 0.00012 0.00012 2.06469 R24 2.66367 0.00016 0.00000 0.00020 0.00020 2.66387 R25 2.30628 0.00027 0.00000 0.00025 0.00025 2.30653 A1 1.98070 0.00007 0.00000 0.00073 0.00072 1.98142 A2 1.92473 -0.00005 0.00000 -0.00069 -0.00069 1.92404 A3 1.87229 0.00001 0.00000 0.00082 0.00082 1.87311 A4 1.92051 -0.00002 0.00000 -0.00022 -0.00022 1.92029 A5 1.90538 -0.00005 0.00000 -0.00040 -0.00040 1.90498 A6 1.85531 0.00001 0.00000 -0.00027 -0.00027 1.85503 A7 2.08867 -0.00003 0.00000 0.00033 0.00033 2.08900 A8 2.02228 0.00002 0.00000 -0.00016 -0.00016 2.02212 A9 1.74249 -0.00004 0.00000 -0.00087 -0.00088 1.74161 A10 2.10256 0.00001 0.00000 0.00034 0.00034 2.10290 A11 1.61934 0.00003 0.00000 -0.00076 -0.00076 1.61858 A12 1.70232 0.00001 0.00000 0.00037 0.00037 1.70269 A13 2.06143 -0.00002 0.00000 0.00009 0.00009 2.06152 A14 2.10801 0.00000 0.00000 -0.00026 -0.00026 2.10775 A15 2.10123 0.00002 0.00000 0.00009 0.00009 2.10132 A16 2.06167 -0.00001 0.00000 -0.00016 -0.00017 2.06151 A17 2.10123 0.00000 0.00000 0.00007 0.00007 2.10130 A18 2.10770 0.00001 0.00000 0.00009 0.00009 2.10779 A19 2.08978 0.00002 0.00000 -0.00069 -0.00069 2.08909 A20 2.10307 -0.00005 0.00000 -0.00034 -0.00034 2.10273 A21 1.61731 0.00003 0.00000 0.00118 0.00118 1.61849 A22 2.02162 0.00003 0.00000 0.00050 0.00050 2.02213 A23 1.74124 -0.00004 0.00000 0.00073 0.00073 1.74196 A24 1.70320 0.00000 0.00000 -0.00062 -0.00062 1.70258 A25 1.98167 -0.00003 0.00000 -0.00051 -0.00052 1.98115 A26 1.91977 0.00003 0.00000 0.00065 0.00065 1.92042 A27 1.90547 -0.00001 0.00000 -0.00039 -0.00039 1.90508 A28 1.92394 0.00000 0.00000 0.00024 0.00024 1.92418 A29 1.87343 0.00001 0.00000 -0.00046 -0.00045 1.87298 A30 1.85458 0.00000 0.00000 0.00050 0.00050 1.85508 A31 1.90370 -0.00010 0.00000 -0.00052 -0.00052 1.90318 A32 2.35335 -0.00002 0.00000 0.00028 0.00028 2.35363 A33 2.02613 0.00011 0.00000 0.00025 0.00025 2.02638 A34 1.73940 -0.00003 0.00000 -0.00099 -0.00099 1.73841 A35 1.87638 -0.00003 0.00000 -0.00134 -0.00135 1.87503 A36 1.56368 0.00003 0.00000 0.00037 0.00038 1.56405 A37 1.86675 0.00008 0.00000 0.00061 0.00061 1.86736 A38 2.10143 -0.00006 0.00000 0.00002 0.00001 2.10145 A39 2.19852 -0.00001 0.00000 0.00030 0.00030 2.19882 A40 1.87384 0.00004 0.00000 0.00151 0.00150 1.87534 A41 1.73695 -0.00005 0.00000 0.00114 0.00114 1.73810 A42 1.56488 -0.00001 0.00000 -0.00067 -0.00066 1.56422 A43 1.86733 0.00006 0.00000 -0.00003 -0.00003 1.86731 A44 2.19909 -0.00001 0.00000 -0.00043 -0.00043 2.19866 A45 2.10206 -0.00004 0.00000 -0.00049 -0.00049 2.10157 A46 1.90351 -0.00010 0.00000 -0.00030 -0.00030 1.90321 A47 2.35397 -0.00006 0.00000 -0.00048 -0.00048 2.35348 A48 2.02571 0.00016 0.00000 0.00078 0.00078 2.02649 A49 1.88334 0.00005 0.00000 0.00023 0.00023 1.88357 D1 0.57860 0.00000 0.00000 -0.00486 -0.00486 0.57374 D2 -2.95323 0.00000 0.00000 -0.00343 -0.00343 -2.95666 D3 -1.14830 -0.00001 0.00000 -0.00352 -0.00352 -1.15182 D4 2.74234 0.00000 0.00000 -0.00514 -0.00514 2.73720 D5 -0.78949 0.00000 0.00000 -0.00371 -0.00371 -0.79320 D6 1.01544 -0.00001 0.00000 -0.00380 -0.00380 1.01164 D7 -1.52746 0.00000 0.00000 -0.00537 -0.00537 -1.53283 D8 1.22389 0.00000 0.00000 -0.00394 -0.00394 1.21995 D9 3.02882 -0.00001 0.00000 -0.00403 -0.00403 3.02479 D10 -0.00651 -0.00001 0.00000 0.00660 0.00660 0.00009 D11 2.15864 -0.00001 0.00000 0.00704 0.00704 2.16567 D12 -2.09594 0.00000 0.00000 0.00778 0.00778 -2.08816 D13 -2.17255 0.00001 0.00000 0.00714 0.00714 -2.16541 D14 -0.00740 0.00001 0.00000 0.00758 0.00758 0.00018 D15 2.02121 0.00002 0.00000 0.00832 0.00833 2.02953 D16 2.08079 0.00003 0.00000 0.00782 0.00782 2.08861 D17 -2.03726 0.00003 0.00000 0.00827 0.00826 -2.02899 D18 -0.00865 0.00004 0.00000 0.00901 0.00901 0.00036 D19 -0.60048 0.00001 0.00000 0.00089 0.00089 -0.59959 D20 2.70976 0.00002 0.00000 0.00144 0.00144 2.71120 D21 2.94950 0.00001 0.00000 -0.00049 -0.00049 2.94901 D22 -0.02345 0.00002 0.00000 0.00006 0.00006 -0.02339 D23 1.19679 -0.00002 0.00000 -0.00052 -0.00052 1.19627 D24 -1.77616 -0.00001 0.00000 0.00003 0.00003 -1.77613 D25 -0.86748 -0.00009 0.00000 -0.00374 -0.00374 -0.87121 D26 1.07579 -0.00002 0.00000 -0.00388 -0.00388 1.07191 D27 -2.97598 -0.00002 0.00000 -0.00373 -0.00373 -2.97971 D28 -2.97513 -0.00006 0.00000 -0.00376 -0.00376 -2.97889 D29 -1.03186 0.00001 0.00000 -0.00390 -0.00390 -1.03576 D30 1.19955 0.00001 0.00000 -0.00375 -0.00375 1.19580 D31 1.19216 -0.00007 0.00000 -0.00402 -0.00402 1.18814 D32 3.13543 0.00000 0.00000 -0.00416 -0.00416 3.13127 D33 -0.91634 -0.00001 0.00000 -0.00401 -0.00401 -0.92035 D34 -0.00101 0.00001 0.00000 0.00100 0.00100 -0.00001 D35 -2.97409 0.00001 0.00000 0.00100 0.00100 -2.97308 D36 2.97262 0.00000 0.00000 0.00042 0.00042 2.97304 D37 -0.00046 0.00000 0.00000 0.00042 0.00042 -0.00003 D38 0.59844 -0.00001 0.00000 0.00130 0.00130 0.59974 D39 -2.94896 0.00001 0.00000 -0.00007 -0.00006 -2.94903 D40 -1.19636 0.00002 0.00000 -0.00013 -0.00013 -1.19650 D41 -2.71232 -0.00001 0.00000 0.00129 0.00129 -2.71103 D42 0.02346 0.00000 0.00000 -0.00007 -0.00007 0.02339 D43 1.77606 0.00002 0.00000 -0.00014 -0.00014 1.77592 D44 -0.56862 -0.00001 0.00000 -0.00532 -0.00532 -0.57394 D45 -2.73149 -0.00002 0.00000 -0.00599 -0.00599 -2.73748 D46 1.53895 -0.00003 0.00000 -0.00645 -0.00645 1.53250 D47 2.96051 -0.00001 0.00000 -0.00385 -0.00385 2.95666 D48 0.79763 -0.00002 0.00000 -0.00451 -0.00451 0.79312 D49 -1.21511 -0.00003 0.00000 -0.00498 -0.00498 -1.22009 D50 1.15543 0.00001 0.00000 -0.00367 -0.00367 1.15176 D51 -1.00745 0.00000 0.00000 -0.00434 -0.00434 -1.01178 D52 -3.02019 -0.00001 0.00000 -0.00480 -0.00480 -3.02499 D53 1.04054 0.00001 0.00000 -0.00401 -0.00401 1.03653 D54 2.98269 0.00007 0.00000 -0.00312 -0.00312 2.97956 D55 -1.19136 0.00002 0.00000 -0.00364 -0.00364 -1.19500 D56 -1.06759 -0.00001 0.00000 -0.00368 -0.00368 -1.07128 D57 0.87455 0.00005 0.00000 -0.00280 -0.00280 0.87175 D58 2.98370 0.00000 0.00000 -0.00332 -0.00332 2.98038 D59 -3.12648 -0.00003 0.00000 -0.00422 -0.00422 -3.13071 D60 -1.18434 0.00003 0.00000 -0.00334 -0.00334 -1.18767 D61 0.92480 -0.00002 0.00000 -0.00385 -0.00385 0.92095 D62 1.94261 -0.00002 0.00000 -0.00326 -0.00326 1.93934 D63 -0.00822 0.00000 0.00000 -0.00159 -0.00159 -0.00981 D64 -2.67815 -0.00003 0.00000 -0.00341 -0.00341 -2.68156 D65 -1.20201 -0.00001 0.00000 -0.00303 -0.00303 -1.20504 D66 3.13035 0.00001 0.00000 -0.00136 -0.00136 3.12899 D67 0.46043 -0.00001 0.00000 -0.00318 -0.00318 0.45725 D68 0.01498 0.00000 0.00000 0.00115 0.00115 0.01613 D69 -3.12423 -0.00001 0.00000 0.00097 0.00097 -3.12326 D70 -0.00507 0.00001 0.00000 0.00465 0.00465 -0.00042 D71 -1.85627 0.00002 0.00000 0.00276 0.00276 -1.85350 D72 1.78703 0.00002 0.00000 0.00479 0.00479 1.79182 D73 1.84967 -0.00001 0.00000 0.00324 0.00324 1.85291 D74 -0.00152 0.00000 0.00000 0.00135 0.00135 -0.00017 D75 -2.64141 0.00001 0.00000 0.00338 0.00338 -2.63804 D76 -1.79736 0.00000 0.00000 0.00510 0.00511 -1.79226 D77 2.63463 0.00001 0.00000 0.00322 0.00322 2.63784 D78 -0.00526 0.00001 0.00000 0.00524 0.00524 -0.00002 D79 -1.93648 -0.00004 0.00000 -0.00278 -0.00277 -1.93925 D80 1.20710 -0.00002 0.00000 -0.00164 -0.00164 1.20546 D81 0.01080 0.00000 0.00000 -0.00070 -0.00070 0.01010 D82 -3.12881 0.00002 0.00000 0.00044 0.00044 -3.12837 D83 2.68419 0.00000 0.00000 -0.00258 -0.00257 2.68161 D84 -0.45541 0.00003 0.00000 -0.00144 -0.00144 -0.45685 D85 -0.01593 0.00000 0.00000 -0.00031 -0.00031 -0.01624 D86 3.12409 -0.00002 0.00000 -0.00120 -0.00120 3.12289 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.018002 0.001800 NO RMS Displacement 0.003718 0.001200 NO Predicted change in Energy=-2.194856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381836 -0.889676 -1.122871 2 6 0 1.758137 0.540156 -0.940219 3 6 0 2.372669 0.946840 0.243597 4 6 0 1.999161 0.312633 1.430740 5 6 0 1.033181 -0.690773 1.363941 6 6 0 0.974877 -1.580857 0.170693 7 1 0 0.559276 -0.981185 -1.883420 8 1 0 1.883330 1.126275 -1.865278 9 1 0 3.007925 1.843900 0.268128 10 1 0 2.336928 0.704503 2.400905 11 1 0 0.577774 -1.090576 2.284666 12 1 0 -0.053408 -2.022134 0.064438 13 1 0 1.671097 -2.444933 0.362778 14 1 0 2.275399 -1.418483 -1.558935 15 6 0 -1.017767 0.791023 -1.424998 16 6 0 -0.163733 1.354264 -0.344350 17 6 0 -0.540312 0.714167 0.854340 18 6 0 -1.626821 -0.243729 0.512992 19 8 0 -1.878650 -0.179018 -0.872480 20 1 0 0.244995 2.363709 -0.432064 21 1 0 -0.474369 1.140956 1.857957 22 8 0 -2.311653 -1.030161 1.147271 23 8 0 -1.125896 0.983712 -2.625372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489759 0.000000 3 C 2.494349 1.394439 0.000000 4 C 2.889216 2.394015 1.396795 0.000000 5 C 2.519000 2.711070 2.393988 1.394419 0.000000 6 C 1.522056 2.519189 2.889358 2.494430 1.489795 7 H 1.124017 2.154385 3.395568 3.838085 3.294584 8 H 2.206064 1.102244 2.172326 3.396934 3.801615 9 H 3.471524 2.172975 1.099485 2.171186 3.394848 10 H 3.983793 3.394866 2.171171 1.099485 2.172981 11 H 3.506877 3.801634 3.396863 2.172217 1.102257 12 H 2.179929 3.294899 3.838328 3.395727 2.154509 13 H 2.170173 3.258241 3.465622 2.975289 2.118099 14 H 1.126163 2.118168 2.975456 3.465722 3.258201 15 C 2.945186 2.829061 3.782003 4.181621 3.765672 16 C 2.833751 2.170580 2.635339 2.985641 2.921137 17 C 3.190036 2.921231 2.985399 2.634842 2.170122 18 C 3.485013 3.766197 4.181621 3.781475 2.828352 19 O 3.346416 3.707832 4.537279 4.536955 3.707052 20 H 3.514845 2.423462 2.644056 3.279337 3.629977 21 H 4.056390 3.629715 3.278638 2.643291 2.423219 22 O 4.337643 4.835980 5.164111 4.524000 3.368983 23 O 3.472148 3.369589 4.524632 5.164143 4.835301 6 7 8 9 10 6 C 0.000000 7 H 2.179842 0.000000 8 H 3.506996 2.488943 0.000000 9 H 3.983935 4.313485 2.516172 0.000000 10 H 3.471584 4.935285 4.310911 2.509422 0.000000 11 H 2.206116 4.169562 4.882718 4.310825 2.516038 12 H 1.124005 2.291965 4.169800 4.935532 4.313623 13 H 1.126165 2.902432 4.214594 4.493346 3.810019 14 H 2.170100 1.800444 2.592943 3.810236 4.493461 15 C 3.484634 2.416182 2.953405 4.492374 5.089106 16 C 3.190084 2.888910 2.560404 3.267153 3.769870 17 C 2.833779 3.402741 3.666087 3.769606 3.266568 18 C 2.945151 3.326507 4.455809 5.089109 4.491622 19 O 3.346039 2.758433 4.103892 5.410342 5.409876 20 H 4.056555 3.659717 2.503895 2.897284 3.892924 21 H 3.515030 4.423777 4.406976 3.892051 2.896321 22 O 3.472499 4.174891 5.596745 6.109913 5.117613 23 O 4.336847 2.692790 3.107010 5.118666 6.110038 11 12 13 14 15 11 H 0.000000 12 H 2.489097 0.000000 13 H 2.592931 1.800468 0.000000 14 H 4.214584 2.902254 2.260921 0.000000 15 C 4.455083 3.325997 4.571383 3.967971 0.000000 16 C 3.665896 3.402843 4.277912 3.887506 1.488091 17 C 2.559891 2.889354 3.887400 4.277887 2.330076 18 C 2.952324 2.416517 3.967887 4.571679 2.279794 19 O 4.102745 2.757970 4.388728 4.389033 1.409743 20 H 4.407204 4.423932 5.078246 4.438170 2.248072 21 H 2.503761 3.660472 4.438151 5.078100 3.345972 22 O 3.105818 2.693735 4.298757 5.339980 3.406966 23 O 5.595858 4.173777 5.339271 4.298445 1.220540 16 17 18 19 20 16 C 0.000000 17 C 1.410104 0.000000 18 C 2.330073 1.488149 0.000000 19 O 2.360258 2.360262 1.409658 0.000000 20 H 1.092580 2.234397 3.345976 3.342049 0.000000 21 H 2.234312 1.092585 2.248206 3.342098 2.693845 22 O 3.538923 2.503226 1.220566 2.234128 4.533112 23 O 2.503224 3.538921 3.406885 2.234102 2.931609 21 22 23 21 H 0.000000 22 O 2.931627 0.000000 23 O 4.533150 4.437853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966191 0.761405 1.438637 2 6 0 -1.371129 1.355475 0.133843 3 6 0 -2.306869 0.697758 -0.663816 4 6 0 -2.306367 -0.699037 -0.663412 5 6 0 -1.370151 -1.355595 0.134609 6 6 0 -0.965676 -0.760651 1.439190 7 1 0 0.044470 1.146746 1.744398 8 1 0 -1.212587 2.441316 0.030125 9 1 0 -2.915365 1.253654 -1.391538 10 1 0 -2.914495 -1.255768 -1.390803 11 1 0 -1.210955 -2.441402 0.031403 12 1 0 0.045133 -1.145219 1.745391 13 1 0 -1.692726 -1.130099 2.215820 14 1 0 -1.693231 1.130821 2.215288 15 6 0 1.425031 1.140007 -0.238514 16 6 0 0.292150 0.705010 -1.099776 17 6 0 0.292122 -0.705094 -1.099543 18 6 0 1.425195 -1.139788 -0.238280 19 8 0 2.077274 0.000156 0.274025 20 1 0 -0.066039 1.346824 -1.908174 21 1 0 -0.066155 -1.347022 -1.907819 22 8 0 1.886161 -2.218804 0.097896 23 8 0 1.885722 2.219049 0.097864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200170 0.8808558 0.6753836 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5562437511 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001479 0.000048 0.001469 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504197753442E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007367 -0.000009379 -0.000036509 2 6 0.000008101 -0.000003448 0.000087876 3 6 -0.000049999 -0.000031888 -0.000018826 4 6 0.000000923 0.000002931 -0.000066038 5 6 0.000008225 0.000012765 -0.000003289 6 6 0.000021356 0.000035877 0.000043912 7 1 -0.000002522 -0.000005985 -0.000005785 8 1 0.000001539 0.000001239 0.000008211 9 1 0.000001680 -0.000004716 0.000003252 10 1 0.000001674 -0.000001581 -0.000001949 11 1 0.000003772 -0.000006054 -0.000005236 12 1 -0.000003927 0.000004651 -0.000003431 13 1 -0.000004995 -0.000005885 0.000004054 14 1 0.000008011 0.000011679 -0.000010103 15 6 -0.000057236 -0.000083834 0.000010848 16 6 0.000074575 0.000042827 0.000007369 17 6 0.000019109 0.000019810 0.000041019 18 6 -0.000047892 -0.000021824 -0.000025046 19 8 0.000008562 0.000013766 -0.000012159 20 1 0.000004320 0.000001711 0.000009741 21 1 -0.000010987 0.000005497 0.000003552 22 8 0.000038597 0.000037247 -0.000065366 23 8 -0.000015519 -0.000015407 0.000033903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087876 RMS 0.000028311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079623 RMS 0.000016305 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06754 0.00147 0.00404 0.00708 0.00822 Eigenvalues --- 0.01106 0.01241 0.01339 0.01857 0.01933 Eigenvalues --- 0.02416 0.02539 0.02840 0.03045 0.03271 Eigenvalues --- 0.03531 0.03612 0.03764 0.03864 0.04046 Eigenvalues --- 0.04166 0.04470 0.04621 0.05304 0.05800 Eigenvalues --- 0.05924 0.06209 0.06715 0.07215 0.08296 Eigenvalues --- 0.09163 0.10549 0.10699 0.11228 0.12202 Eigenvalues --- 0.13553 0.14543 0.15990 0.16716 0.23843 Eigenvalues --- 0.29478 0.30603 0.32373 0.35781 0.36140 Eigenvalues --- 0.37773 0.39708 0.39866 0.40237 0.40395 Eigenvalues --- 0.40563 0.40587 0.40945 0.41297 0.41696 Eigenvalues --- 0.45599 0.46046 0.49997 0.53369 0.62711 Eigenvalues --- 0.68786 0.97393 0.99210 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D77 D38 1 -0.57947 -0.55046 0.14434 -0.13478 0.13467 D44 R20 D64 D84 R5 1 -0.12893 0.12683 0.12029 -0.11991 0.11917 RFO step: Lambda0=7.131204863D-10 Lambda=-2.21385567D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063373 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81524 -0.00001 0.00000 0.00004 0.00004 2.81528 R2 2.87627 0.00000 0.00000 0.00008 0.00008 2.87635 R3 2.12408 0.00001 0.00000 0.00000 0.00000 2.12408 R4 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R5 2.63511 -0.00006 0.00000 -0.00015 -0.00015 2.63496 R6 2.08294 -0.00001 0.00000 0.00002 0.00002 2.08296 R7 4.10180 -0.00002 0.00000 -0.00052 -0.00052 4.10128 R8 2.63956 -0.00004 0.00000 -0.00012 -0.00012 2.63944 R9 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R10 2.63507 -0.00002 0.00000 -0.00009 -0.00009 2.63498 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.81530 -0.00003 0.00000 -0.00010 -0.00010 2.81521 R13 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08294 R14 4.10094 0.00000 0.00000 0.00070 0.00070 4.10163 R15 2.12406 0.00000 0.00000 0.00001 0.00001 2.12407 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R17 2.81208 0.00006 0.00000 0.00027 0.00027 2.81236 R18 2.66403 -0.00006 0.00000 -0.00030 -0.00030 2.66373 R19 2.30649 -0.00003 0.00000 -0.00002 -0.00002 2.30647 R20 2.66471 -0.00002 0.00000 0.00003 0.00003 2.66474 R21 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R22 2.81219 0.00004 0.00000 0.00012 0.00012 2.81232 R23 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R24 2.66387 -0.00004 0.00000 -0.00006 -0.00006 2.66381 R25 2.30653 -0.00008 0.00000 -0.00008 -0.00008 2.30645 A1 1.98142 -0.00003 0.00000 -0.00022 -0.00022 1.98119 A2 1.92404 0.00001 0.00000 0.00016 0.00016 1.92420 A3 1.87311 0.00000 0.00000 -0.00016 -0.00016 1.87295 A4 1.92029 0.00001 0.00000 0.00004 0.00004 1.92033 A5 1.90498 0.00002 0.00000 0.00022 0.00022 1.90520 A6 1.85503 -0.00001 0.00000 -0.00002 -0.00002 1.85501 A7 2.08900 0.00001 0.00000 0.00015 0.00015 2.08915 A8 2.02212 -0.00001 0.00000 -0.00005 -0.00005 2.02207 A9 1.74161 0.00002 0.00000 0.00033 0.00033 1.74194 A10 2.10290 0.00000 0.00000 -0.00013 -0.00013 2.10277 A11 1.61858 -0.00001 0.00000 -0.00017 -0.00017 1.61840 A12 1.70269 0.00000 0.00000 -0.00008 -0.00008 1.70262 A13 2.06152 0.00001 0.00000 0.00000 0.00000 2.06152 A14 2.10775 0.00000 0.00000 0.00005 0.00005 2.10780 A15 2.10132 -0.00001 0.00000 -0.00004 -0.00004 2.10128 A16 2.06151 0.00000 0.00000 0.00001 0.00001 2.06151 A17 2.10130 0.00000 0.00000 0.00000 0.00000 2.10130 A18 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A19 2.08909 -0.00001 0.00000 -0.00011 -0.00011 2.08898 A20 2.10273 0.00002 0.00000 0.00008 0.00008 2.10282 A21 1.61849 -0.00001 0.00000 0.00011 0.00011 1.61860 A22 2.02213 -0.00001 0.00000 0.00000 0.00000 2.02213 A23 1.74196 0.00001 0.00000 -0.00008 -0.00008 1.74188 A24 1.70258 0.00000 0.00000 0.00004 0.00004 1.70262 A25 1.98115 0.00001 0.00000 0.00012 0.00012 1.98127 A26 1.92042 -0.00001 0.00000 -0.00015 -0.00015 1.92027 A27 1.90508 0.00000 0.00000 0.00008 0.00008 1.90516 A28 1.92418 0.00000 0.00000 -0.00004 -0.00004 1.92414 A29 1.87298 -0.00001 0.00000 -0.00001 -0.00001 1.87297 A30 1.85508 0.00000 0.00000 -0.00001 -0.00001 1.85507 A31 1.90318 0.00003 0.00000 0.00018 0.00018 1.90336 A32 2.35363 0.00001 0.00000 -0.00008 -0.00008 2.35354 A33 2.02638 -0.00004 0.00000 -0.00010 -0.00010 2.02628 A34 1.73841 0.00001 0.00000 -0.00051 -0.00051 1.73790 A35 1.87503 0.00001 0.00000 0.00015 0.00015 1.87518 A36 1.56405 0.00000 0.00000 0.00041 0.00041 1.56446 A37 1.86736 -0.00003 0.00000 -0.00015 -0.00015 1.86721 A38 2.10145 0.00002 0.00000 0.00017 0.00018 2.10162 A39 2.19882 0.00000 0.00000 -0.00007 -0.00007 2.19875 A40 1.87534 -0.00001 0.00000 -0.00022 -0.00022 1.87512 A41 1.73810 0.00001 0.00000 0.00016 0.00016 1.73826 A42 1.56422 0.00001 0.00000 -0.00009 -0.00009 1.56414 A43 1.86731 -0.00002 0.00000 -0.00006 -0.00006 1.86724 A44 2.19866 0.00001 0.00000 0.00021 0.00021 2.19887 A45 2.10157 0.00001 0.00000 -0.00006 -0.00006 2.10151 A46 1.90321 0.00003 0.00000 0.00012 0.00012 1.90333 A47 2.35348 0.00002 0.00000 0.00012 0.00012 2.35360 A48 2.02649 -0.00005 0.00000 -0.00024 -0.00024 2.02625 A49 1.88357 -0.00002 0.00000 -0.00009 -0.00009 1.88348 D1 0.57374 0.00000 0.00000 -0.00029 -0.00029 0.57346 D2 -2.95666 0.00000 0.00000 -0.00039 -0.00039 -2.95705 D3 -1.15182 0.00000 0.00000 -0.00032 -0.00032 -1.15214 D4 2.73720 0.00000 0.00000 -0.00027 -0.00027 2.73693 D5 -0.79320 0.00000 0.00000 -0.00038 -0.00038 -0.79358 D6 1.01164 0.00000 0.00000 -0.00031 -0.00031 1.01133 D7 -1.53283 0.00000 0.00000 -0.00031 -0.00031 -1.53314 D8 1.21995 0.00000 0.00000 -0.00042 -0.00042 1.21954 D9 3.02479 0.00000 0.00000 -0.00034 -0.00034 3.02445 D10 0.00009 0.00000 0.00000 0.00048 0.00048 0.00057 D11 2.16567 0.00000 0.00000 0.00040 0.00040 2.16607 D12 -2.08816 0.00000 0.00000 0.00035 0.00035 -2.08781 D13 -2.16541 0.00000 0.00000 0.00040 0.00040 -2.16500 D14 0.00018 0.00000 0.00000 0.00032 0.00032 0.00050 D15 2.02953 0.00000 0.00000 0.00027 0.00027 2.02981 D16 2.08861 -0.00001 0.00000 0.00028 0.00028 2.08889 D17 -2.02899 -0.00001 0.00000 0.00020 0.00020 -2.02879 D18 0.00036 -0.00001 0.00000 0.00015 0.00015 0.00052 D19 -0.59959 -0.00001 0.00000 -0.00004 -0.00004 -0.59962 D20 2.71120 -0.00001 0.00000 -0.00012 -0.00012 2.71107 D21 2.94901 0.00000 0.00000 0.00005 0.00005 2.94906 D22 -0.02339 0.00000 0.00000 -0.00003 -0.00003 -0.02342 D23 1.19627 0.00001 0.00000 0.00027 0.00027 1.19654 D24 -1.77613 0.00001 0.00000 0.00019 0.00019 -1.77595 D25 -0.87121 0.00003 0.00000 -0.00045 -0.00045 -0.87166 D26 1.07191 0.00001 0.00000 -0.00078 -0.00078 1.07113 D27 -2.97971 0.00001 0.00000 -0.00066 -0.00066 -2.98037 D28 -2.97889 0.00002 0.00000 -0.00061 -0.00061 -2.97950 D29 -1.03576 0.00000 0.00000 -0.00094 -0.00094 -1.03671 D30 1.19580 0.00000 0.00000 -0.00082 -0.00082 1.19498 D31 1.18814 0.00002 0.00000 -0.00044 -0.00044 1.18770 D32 3.13127 0.00000 0.00000 -0.00077 -0.00077 3.13050 D33 -0.92035 0.00000 0.00000 -0.00065 -0.00065 -0.92100 D34 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 D35 -2.97308 0.00000 0.00000 -0.00008 -0.00008 -2.97316 D36 2.97304 0.00000 0.00000 0.00015 0.00015 2.97318 D37 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D38 0.59974 0.00000 0.00000 0.00010 0.00010 0.59984 D39 -2.94903 0.00000 0.00000 0.00002 0.00002 -2.94900 D40 -1.19650 0.00000 0.00000 0.00015 0.00015 -1.19635 D41 -2.71103 0.00000 0.00000 0.00023 0.00023 -2.71081 D42 0.02339 0.00000 0.00000 0.00015 0.00015 0.02354 D43 1.77592 0.00000 0.00000 0.00028 0.00028 1.77620 D44 -0.57394 0.00000 0.00000 -0.00038 -0.00038 -0.57432 D45 -2.73748 0.00000 0.00000 -0.00024 -0.00024 -2.73773 D46 1.53250 0.00001 0.00000 -0.00021 -0.00021 1.53229 D47 2.95666 0.00000 0.00000 -0.00033 -0.00033 2.95633 D48 0.79312 0.00000 0.00000 -0.00019 -0.00019 0.79293 D49 -1.22009 0.00001 0.00000 -0.00015 -0.00015 -1.22024 D50 1.15176 0.00000 0.00000 -0.00033 -0.00033 1.15142 D51 -1.01178 0.00000 0.00000 -0.00019 -0.00019 -1.01198 D52 -3.02499 0.00000 0.00000 -0.00016 -0.00016 -3.02515 D53 1.03653 -0.00001 0.00000 -0.00091 -0.00091 1.03562 D54 2.97956 -0.00003 0.00000 -0.00098 -0.00098 2.97858 D55 -1.19500 -0.00002 0.00000 -0.00105 -0.00105 -1.19605 D56 -1.07128 0.00000 0.00000 -0.00081 -0.00081 -1.07209 D57 0.87175 -0.00002 0.00000 -0.00088 -0.00088 0.87088 D58 2.98038 0.00000 0.00000 -0.00094 -0.00094 2.97943 D59 -3.13071 0.00000 0.00000 -0.00080 -0.00080 -3.13151 D60 -1.18767 -0.00001 0.00000 -0.00087 -0.00087 -1.18854 D61 0.92095 0.00000 0.00000 -0.00094 -0.00094 0.92001 D62 1.93934 0.00000 0.00000 -0.00050 -0.00050 1.93884 D63 -0.00981 0.00000 0.00000 -0.00041 -0.00041 -0.01023 D64 -2.68156 0.00001 0.00000 -0.00029 -0.00029 -2.68185 D65 -1.20504 0.00000 0.00000 -0.00074 -0.00074 -1.20578 D66 3.12899 -0.00001 0.00000 -0.00065 -0.00065 3.12834 D67 0.45725 0.00000 0.00000 -0.00053 -0.00053 0.45672 D68 0.01613 0.00000 0.00000 0.00025 0.00025 0.01638 D69 -3.12326 0.00000 0.00000 0.00044 0.00044 -3.12282 D70 -0.00042 0.00000 0.00000 0.00104 0.00104 0.00062 D71 -1.85350 0.00000 0.00000 0.00097 0.00097 -1.85253 D72 1.79182 0.00000 0.00000 0.00084 0.00084 1.79266 D73 1.85291 0.00000 0.00000 0.00045 0.00045 1.85337 D74 -0.00017 0.00000 0.00000 0.00039 0.00039 0.00022 D75 -2.63804 0.00000 0.00000 0.00026 0.00026 -2.63778 D76 -1.79226 0.00000 0.00000 0.00040 0.00040 -1.79186 D77 2.63784 0.00000 0.00000 0.00034 0.00034 2.63818 D78 -0.00002 0.00000 0.00000 0.00021 0.00021 0.00018 D79 -1.93925 0.00001 0.00000 -0.00005 -0.00005 -1.93931 D80 1.20546 0.00001 0.00000 -0.00018 -0.00018 1.20528 D81 0.01010 0.00000 0.00000 -0.00025 -0.00025 0.00985 D82 -3.12837 -0.00001 0.00000 -0.00038 -0.00038 -3.12875 D83 2.68161 0.00000 0.00000 -0.00003 -0.00003 2.68158 D84 -0.45685 -0.00001 0.00000 -0.00017 -0.00017 -0.45702 D85 -0.01624 0.00000 0.00000 -0.00001 -0.00001 -0.01624 D86 3.12289 0.00001 0.00000 0.00010 0.00010 3.12299 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003128 0.001800 NO RMS Displacement 0.000634 0.001200 YES Predicted change in Energy=-1.103428D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381309 -0.890001 -1.122711 2 6 0 1.757677 0.539858 -0.940235 3 6 0 2.372513 0.946770 0.243253 4 6 0 1.999387 0.312826 1.430581 5 6 0 1.033490 -0.690625 1.364275 6 6 0 0.975127 -1.580948 0.171271 7 1 0 0.558342 -0.981695 -1.882795 8 1 0 1.882709 1.125862 -1.865399 9 1 0 3.007831 1.843797 0.267453 10 1 0 2.337493 0.704856 2.400564 11 1 0 0.578302 -1.090292 2.285152 12 1 0 -0.053069 -2.022544 0.065431 13 1 0 1.671637 -2.444788 0.363366 14 1 0 2.274734 -1.418616 -1.559301 15 6 0 -1.017406 0.791606 -1.425059 16 6 0 -0.163501 1.354572 -0.343967 17 6 0 -0.540596 0.714119 0.854390 18 6 0 -1.626766 -0.243941 0.512139 19 8 0 -1.878150 -0.178791 -0.873360 20 1 0 0.245338 2.364015 -0.431129 21 1 0 -0.475257 1.140455 1.858228 22 8 0 -2.311631 -1.030926 1.145616 23 8 0 -1.125531 0.985044 -2.625303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489781 0.000000 3 C 2.494408 1.394361 0.000000 4 C 2.889310 2.393895 1.396730 0.000000 5 C 2.519092 2.710959 2.393896 1.394370 0.000000 6 C 1.522097 2.519057 2.889156 2.494263 1.489744 7 H 1.124015 2.154518 3.395625 3.838079 3.294533 8 H 2.206058 1.102253 2.172186 3.396781 3.801525 9 H 3.471568 2.172937 1.099488 2.171106 3.394752 10 H 3.983884 3.394753 2.171115 1.099487 2.172945 11 H 3.506917 3.801504 3.396788 2.172214 1.102245 12 H 2.179856 3.294855 3.838214 3.395609 2.154440 13 H 2.170271 3.258051 3.465302 2.975030 2.118051 14 H 1.126167 2.118068 2.975536 3.465992 3.258520 15 C 2.945004 2.828341 3.781387 4.181501 3.766107 16 C 2.833900 2.170304 2.634862 2.985355 2.921252 17 C 3.189960 2.921147 2.985601 2.635250 2.170491 18 C 3.484055 3.765393 4.181426 3.781866 2.828891 19 O 3.345455 3.706773 4.536722 4.537083 3.707645 20 H 3.515301 2.423614 2.643529 3.278724 3.629805 21 H 4.056549 3.630166 3.279550 2.644185 2.423461 22 O 4.336239 4.835018 5.163985 4.524571 3.369487 23 O 3.472438 3.369055 4.523979 5.164028 4.835904 6 7 8 9 10 6 C 0.000000 7 H 2.179908 0.000000 8 H 3.506929 2.489186 0.000000 9 H 3.983719 4.313580 2.516026 0.000000 10 H 3.471411 4.935281 4.310744 2.509323 0.000000 11 H 2.206061 4.169409 4.882611 4.310754 2.516075 12 H 1.124009 2.291893 4.169868 4.935435 4.313507 13 H 1.126165 2.902638 4.214438 4.492948 3.809698 14 H 2.170301 1.800430 2.592634 3.810224 4.493730 15 C 3.485322 2.416009 2.952336 4.491574 5.089034 16 C 3.190489 2.889151 2.560085 3.266577 3.769556 17 C 2.833972 3.402298 3.665950 3.769881 3.267129 18 C 2.945102 3.324858 4.454824 5.089010 4.492407 19 O 3.346414 2.756829 4.102477 5.409726 5.410273 20 H 4.056872 3.660476 2.504224 2.896552 3.892095 21 H 3.515036 4.423472 4.407450 3.893220 2.897488 22 O 3.471980 4.172581 5.595572 6.109982 5.118807 23 O 4.337961 2.693475 3.105928 5.117634 6.109859 11 12 13 14 15 11 H 0.000000 12 H 2.488952 0.000000 13 H 2.592933 1.800463 0.000000 14 H 4.214914 2.902266 2.261284 0.000000 15 C 4.455725 3.327303 4.572053 3.967529 0.000000 16 C 3.666047 3.403633 4.278223 3.887493 1.488235 17 C 2.560256 2.889543 3.887644 4.277913 2.330073 18 C 2.953339 2.416505 3.968038 4.570823 2.279564 19 O 4.103802 2.758926 4.389217 4.387952 1.409583 20 H 4.406958 4.424649 5.078400 4.438414 2.248308 21 H 2.503694 3.660181 4.438214 5.078464 3.345982 22 O 3.107052 2.692806 4.298528 5.338690 3.406613 23 O 5.596662 4.175621 5.340416 4.298342 1.220530 16 17 18 19 20 16 C 0.000000 17 C 1.410121 0.000000 18 C 2.330087 1.488214 0.000000 19 O 2.360398 2.360394 1.409626 0.000000 20 H 1.092575 2.234369 3.346037 3.342249 0.000000 21 H 2.234436 1.092576 2.248218 3.342169 2.693976 22 O 3.538915 2.503309 1.220523 2.233899 4.533192 23 O 2.503307 3.538900 3.406638 2.233887 2.931764 21 22 23 21 H 0.000000 22 O 2.931720 0.000000 23 O 4.533107 4.437431 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965234 0.760401 1.439295 2 6 0 -1.369889 1.355732 0.134962 3 6 0 -2.306230 0.699536 -0.663107 4 6 0 -2.306953 -0.697194 -0.663874 5 6 0 -1.371311 -1.355226 0.133520 6 6 0 -0.966461 -0.761695 1.438570 7 1 0 0.045911 1.144373 1.745175 8 1 0 -1.210540 2.441542 0.032070 9 1 0 -2.914395 1.256539 -1.390264 10 1 0 -2.915699 -1.252784 -1.391624 11 1 0 -1.213001 -2.441067 0.029444 12 1 0 0.043926 -1.147519 1.744597 13 1 0 -1.693973 -1.131051 2.214811 14 1 0 -1.691741 1.130231 2.216253 15 6 0 1.425366 1.139550 -0.238301 16 6 0 0.292191 0.705230 -1.099766 17 6 0 0.291938 -0.704891 -1.100052 18 6 0 1.424737 -1.140014 -0.238533 19 8 0 2.077079 -0.000438 0.274166 20 1 0 -0.065928 1.347334 -1.907958 21 1 0 -0.066232 -1.346643 -1.908503 22 8 0 1.885359 -2.219092 0.097763 23 8 0 1.886655 2.218339 0.098036 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200969 0.8808659 0.6754366 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5621450762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000245 -0.000011 0.000223 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198205338E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015845 0.000012566 0.000019680 2 6 -0.000017205 0.000001337 -0.000031809 3 6 0.000025452 0.000010265 -0.000004439 4 6 -0.000002073 -0.000002640 0.000035316 5 6 -0.000000942 0.000002268 0.000007378 6 6 -0.000011318 -0.000004153 -0.000023892 7 1 -0.000000138 0.000001205 0.000001892 8 1 -0.000000326 -0.000001628 -0.000001765 9 1 0.000000749 0.000001584 -0.000001619 10 1 -0.000003076 0.000003220 0.000001172 11 1 -0.000001543 -0.000000938 -0.000000409 12 1 -0.000005765 -0.000003818 -0.000000715 13 1 -0.000000027 -0.000001425 -0.000002860 14 1 -0.000002887 -0.000005432 0.000005305 15 6 0.000027671 0.000038698 -0.000000875 16 6 -0.000036319 -0.000027519 -0.000005263 17 6 0.000001468 -0.000023557 -0.000012926 18 6 0.000016545 0.000017223 0.000012410 19 8 -0.000008788 -0.000005512 0.000013084 20 1 -0.000001795 -0.000000859 -0.000005819 21 1 0.000004809 0.000001699 -0.000003649 22 8 -0.000009888 -0.000018538 0.000022299 23 8 0.000009552 0.000005952 -0.000022496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038698 RMS 0.000013633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030703 RMS 0.000007486 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06744 -0.00079 0.00382 0.00745 0.00858 Eigenvalues --- 0.01113 0.01216 0.01336 0.01865 0.01925 Eigenvalues --- 0.02453 0.02553 0.02827 0.03070 0.03279 Eigenvalues --- 0.03538 0.03613 0.03772 0.03870 0.04056 Eigenvalues --- 0.04172 0.04483 0.04628 0.05319 0.05822 Eigenvalues --- 0.05956 0.06222 0.06728 0.07213 0.08333 Eigenvalues --- 0.09174 0.10569 0.10704 0.11234 0.12216 Eigenvalues --- 0.13609 0.14595 0.16007 0.16735 0.24007 Eigenvalues --- 0.29503 0.30959 0.32390 0.35826 0.36206 Eigenvalues --- 0.37802 0.39713 0.39881 0.40238 0.40410 Eigenvalues --- 0.40565 0.40591 0.40951 0.41315 0.41710 Eigenvalues --- 0.45631 0.46047 0.50012 0.53395 0.62732 Eigenvalues --- 0.68852 0.97443 0.99341 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 -0.57725 -0.55107 0.14555 0.13530 -0.13388 D44 R20 D84 D64 R5 1 -0.12990 0.12681 -0.12088 0.11965 0.11922 RFO step: Lambda0=1.106683772D-10 Lambda=-7.89510504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09263972 RMS(Int)= 0.00296485 Iteration 2 RMS(Cart)= 0.00400608 RMS(Int)= 0.00088163 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.00088163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81528 -0.00001 0.00000 0.00160 0.00154 2.81682 R2 2.87635 0.00000 0.00000 0.00357 0.00332 2.87967 R3 2.12408 0.00000 0.00000 -0.00124 -0.00124 2.12284 R4 2.12815 0.00000 0.00000 0.00066 0.00066 2.12880 R5 2.63496 0.00002 0.00000 -0.00317 -0.00277 2.63219 R6 2.08296 0.00000 0.00000 -0.00037 -0.00037 2.08259 R7 4.10128 0.00000 0.00000 -0.01945 -0.01967 4.08160 R8 2.63944 0.00002 0.00000 -0.00754 -0.00665 2.63279 R9 2.07773 0.00000 0.00000 -0.00001 -0.00001 2.07772 R10 2.63498 0.00001 0.00000 -0.00220 -0.00176 2.63322 R11 2.07773 0.00000 0.00000 0.00036 0.00036 2.07809 R12 2.81521 0.00002 0.00000 -0.00143 -0.00156 2.81365 R13 2.08294 0.00000 0.00000 0.00031 0.00031 2.08326 R14 4.10163 -0.00001 0.00000 0.02119 0.02102 4.12265 R15 2.12407 0.00001 0.00000 -0.00081 -0.00081 2.12326 R16 2.12814 0.00000 0.00000 -0.00053 -0.00053 2.12761 R17 2.81236 -0.00003 0.00000 0.01239 0.01229 2.82465 R18 2.66373 0.00003 0.00000 -0.00848 -0.00839 2.65533 R19 2.30647 0.00002 0.00000 -0.00171 -0.00171 2.30476 R20 2.66474 0.00001 0.00000 0.00293 0.00215 2.66689 R21 2.06467 0.00000 0.00000 0.00074 0.00074 2.06541 R22 2.81232 -0.00002 0.00000 0.00293 0.00295 2.81526 R23 2.06467 0.00000 0.00000 -0.00079 -0.00079 2.06388 R24 2.66381 0.00001 0.00000 -0.00154 -0.00139 2.66242 R25 2.30645 0.00003 0.00000 -0.00220 -0.00220 2.30425 A1 1.98119 0.00001 0.00000 -0.01258 -0.01409 1.96711 A2 1.92420 -0.00001 0.00000 0.00726 0.00784 1.93204 A3 1.87295 0.00000 0.00000 -0.00829 -0.00788 1.86507 A4 1.92033 0.00000 0.00000 0.00610 0.00614 1.92647 A5 1.90520 -0.00001 0.00000 0.00779 0.00855 1.91375 A6 1.85501 0.00000 0.00000 0.00020 -0.00005 1.85496 A7 2.08915 0.00000 0.00000 -0.00570 -0.00589 2.08325 A8 2.02207 0.00000 0.00000 0.00686 0.00677 2.02884 A9 1.74194 -0.00001 0.00000 -0.00098 -0.00166 1.74028 A10 2.10277 0.00000 0.00000 -0.00650 -0.00616 2.09661 A11 1.61840 0.00001 0.00000 0.02068 0.01971 1.63811 A12 1.70262 0.00000 0.00000 -0.00705 -0.00568 1.69694 A13 2.06152 0.00000 0.00000 0.00185 0.00107 2.06259 A14 2.10780 0.00000 0.00000 0.00085 0.00125 2.10905 A15 2.10128 0.00000 0.00000 -0.00203 -0.00176 2.09952 A16 2.06151 0.00000 0.00000 0.00005 -0.00078 2.06073 A17 2.10130 0.00000 0.00000 0.00100 0.00130 2.10260 A18 2.10780 0.00000 0.00000 -0.00145 -0.00103 2.10677 A19 2.08898 0.00000 0.00000 0.00360 0.00351 2.09249 A20 2.10282 -0.00001 0.00000 0.00435 0.00463 2.10745 A21 1.61860 0.00001 0.00000 -0.02350 -0.02439 1.59421 A22 2.02213 0.00000 0.00000 -0.00371 -0.00380 2.01833 A23 1.74188 -0.00001 0.00000 0.01301 0.01221 1.75409 A24 1.70262 0.00000 0.00000 0.00065 0.00200 1.70462 A25 1.98127 -0.00001 0.00000 0.00900 0.00764 1.98891 A26 1.92027 0.00000 0.00000 -0.00498 -0.00496 1.91531 A27 1.90516 0.00000 0.00000 0.00080 0.00158 1.90675 A28 1.92414 0.00000 0.00000 -0.00770 -0.00728 1.91687 A29 1.87297 0.00000 0.00000 0.00013 0.00053 1.87350 A30 1.85507 0.00000 0.00000 0.00263 0.00243 1.85750 A31 1.90336 -0.00002 0.00000 0.00882 0.00847 1.91183 A32 2.35354 0.00000 0.00000 -0.00120 -0.00103 2.35252 A33 2.02628 0.00002 0.00000 -0.00762 -0.00744 2.01884 A34 1.73790 0.00000 0.00000 0.03952 0.04107 1.77897 A35 1.87518 0.00000 0.00000 0.01687 0.01302 1.88820 A36 1.56446 0.00000 0.00000 -0.01966 -0.01789 1.54658 A37 1.86721 0.00001 0.00000 -0.01150 -0.01131 1.85590 A38 2.10162 -0.00001 0.00000 -0.00331 -0.00377 2.09785 A39 2.19875 0.00000 0.00000 -0.00119 -0.00123 2.19752 A40 1.87512 0.00001 0.00000 -0.01913 -0.02311 1.85201 A41 1.73826 -0.00001 0.00000 -0.04564 -0.04394 1.69432 A42 1.56414 0.00000 0.00000 0.02943 0.03095 1.59509 A43 1.86724 0.00001 0.00000 0.00409 0.00379 1.87104 A44 2.19887 0.00000 0.00000 0.00549 0.00558 2.20445 A45 2.10151 0.00000 0.00000 0.00528 0.00523 2.10673 A46 1.90333 -0.00001 0.00000 0.00126 0.00100 1.90433 A47 2.35360 -0.00001 0.00000 0.00047 0.00054 2.35414 A48 2.02625 0.00002 0.00000 -0.00176 -0.00166 2.02459 A49 1.88348 0.00001 0.00000 -0.00283 -0.00295 1.88053 D1 0.57346 0.00000 0.00000 0.07244 0.07247 0.64593 D2 -2.95705 0.00000 0.00000 0.05673 0.05726 -2.89979 D3 -1.15214 0.00000 0.00000 0.05011 0.05180 -1.10034 D4 2.73693 0.00000 0.00000 0.07680 0.07615 2.81308 D5 -0.79358 0.00000 0.00000 0.06110 0.06094 -0.73264 D6 1.01133 0.00000 0.00000 0.05448 0.05548 1.06681 D7 -1.53314 0.00000 0.00000 0.07620 0.07574 -1.45740 D8 1.21954 0.00000 0.00000 0.06050 0.06052 1.28006 D9 3.02445 0.00000 0.00000 0.05388 0.05506 3.07951 D10 0.00057 0.00000 0.00000 -0.09599 -0.09588 -0.09532 D11 2.16607 0.00000 0.00000 -0.10335 -0.10370 2.06237 D12 -2.08781 0.00000 0.00000 -0.10254 -0.10268 -2.19048 D13 -2.16500 0.00000 0.00000 -0.10101 -0.10053 -2.26553 D14 0.00050 0.00000 0.00000 -0.10837 -0.10834 -0.10784 D15 2.02981 0.00000 0.00000 -0.10756 -0.10732 1.92249 D16 2.08889 0.00000 0.00000 -0.10921 -0.10903 1.97986 D17 -2.02879 0.00000 0.00000 -0.11657 -0.11684 -2.14563 D18 0.00052 0.00000 0.00000 -0.11577 -0.11582 -0.11530 D19 -0.59962 0.00000 0.00000 -0.00589 -0.00610 -0.60572 D20 2.71107 0.00000 0.00000 -0.01018 -0.00973 2.70135 D21 2.94906 0.00000 0.00000 0.00755 0.00681 2.95588 D22 -0.02342 0.00000 0.00000 0.00326 0.00319 -0.02024 D23 1.19654 -0.00001 0.00000 0.00426 0.00256 1.19910 D24 -1.77595 0.00000 0.00000 -0.00002 -0.00106 -1.77701 D25 -0.87166 -0.00001 0.00000 0.11360 0.11331 -0.75835 D26 1.07113 0.00000 0.00000 0.12210 0.12244 1.19357 D27 -2.98037 0.00000 0.00000 0.11708 0.11705 -2.86332 D28 -2.97950 -0.00001 0.00000 0.11486 0.11504 -2.86446 D29 -1.03671 0.00000 0.00000 0.12336 0.12417 -0.91254 D30 1.19498 0.00000 0.00000 0.11834 0.11878 1.31376 D31 1.18770 -0.00001 0.00000 0.11864 0.11847 1.30618 D32 3.13050 0.00000 0.00000 0.12714 0.12760 -3.02508 D33 -0.92100 0.00000 0.00000 0.12212 0.12221 -0.79879 D34 0.00004 0.00000 0.00000 -0.03415 -0.03418 -0.03414 D35 -2.97316 0.00000 0.00000 -0.03134 -0.03072 -3.00388 D36 2.97318 0.00000 0.00000 -0.02959 -0.03028 2.94291 D37 -0.00002 0.00000 0.00000 -0.02678 -0.02681 -0.02683 D38 0.59984 0.00000 0.00000 0.00213 0.00229 0.60213 D39 -2.94900 0.00000 0.00000 0.01316 0.01384 -2.93516 D40 -1.19635 0.00000 0.00000 0.00034 0.00202 -1.19433 D41 -2.71081 -0.00001 0.00000 -0.00044 -0.00094 -2.71175 D42 0.02354 0.00000 0.00000 0.01059 0.01061 0.03415 D43 1.77620 0.00000 0.00000 -0.00224 -0.00122 1.77498 D44 -0.57432 0.00000 0.00000 0.06652 0.06649 -0.50783 D45 -2.73773 0.00000 0.00000 0.07239 0.07305 -2.66468 D46 1.53229 0.00000 0.00000 0.07320 0.07365 1.60594 D47 2.95633 0.00000 0.00000 0.05425 0.05370 3.01003 D48 0.79293 0.00000 0.00000 0.06013 0.06026 0.85319 D49 -1.22024 0.00000 0.00000 0.06093 0.06086 -1.15938 D50 1.15142 0.00000 0.00000 0.04757 0.04596 1.19739 D51 -1.01198 0.00000 0.00000 0.05345 0.05252 -0.95946 D52 -3.02515 0.00000 0.00000 0.05425 0.05312 -2.97203 D53 1.03562 0.00001 0.00000 0.12301 0.12192 1.15754 D54 2.97858 0.00001 0.00000 0.10326 0.10314 3.08172 D55 -1.19605 0.00001 0.00000 0.11006 0.10958 -1.08647 D56 -1.07209 0.00000 0.00000 0.12265 0.12211 -0.94998 D57 0.87088 0.00001 0.00000 0.10290 0.10333 0.97420 D58 2.97943 0.00000 0.00000 0.10970 0.10977 3.08920 D59 -3.13151 0.00000 0.00000 0.12320 0.12253 -3.00897 D60 -1.18854 0.00001 0.00000 0.10345 0.10375 -1.08480 D61 0.92001 0.00000 0.00000 0.11025 0.11019 1.03020 D62 1.93884 0.00000 0.00000 0.05713 0.05423 1.99307 D63 -0.01023 0.00000 0.00000 0.02661 0.02717 0.01695 D64 -2.68185 0.00000 0.00000 0.05708 0.05696 -2.62488 D65 -1.20578 0.00000 0.00000 0.05763 0.05520 -1.15058 D66 3.12834 0.00000 0.00000 0.02711 0.02815 -3.12670 D67 0.45672 0.00000 0.00000 0.05758 0.05793 0.51465 D68 0.01638 0.00000 0.00000 -0.00294 -0.00389 0.01249 D69 -3.12282 0.00000 0.00000 -0.00334 -0.00466 -3.12748 D70 0.00062 0.00000 0.00000 -0.14207 -0.14161 -0.14099 D71 -1.85253 0.00000 0.00000 -0.08460 -0.08486 -1.93739 D72 1.79266 0.00000 0.00000 -0.11593 -0.11676 1.67589 D73 1.85337 0.00000 0.00000 -0.09549 -0.09469 1.75867 D74 0.00022 0.00000 0.00000 -0.03802 -0.03794 -0.03772 D75 -2.63778 0.00000 0.00000 -0.06934 -0.06985 -2.70762 D76 -1.79186 0.00000 0.00000 -0.12914 -0.12784 -1.91969 D77 2.63818 0.00000 0.00000 -0.07166 -0.07108 2.56710 D78 0.00018 0.00000 0.00000 -0.10299 -0.10299 -0.10280 D79 -1.93931 -0.00001 0.00000 0.07526 0.07807 -1.86124 D80 1.20528 -0.00001 0.00000 0.09125 0.09350 1.29878 D81 0.00985 0.00000 0.00000 0.03761 0.03728 0.04713 D82 -3.12875 0.00000 0.00000 0.05359 0.05271 -3.07605 D83 2.68158 0.00000 0.00000 0.06693 0.06719 2.74877 D84 -0.45702 0.00000 0.00000 0.08292 0.08262 -0.37440 D85 -0.01624 0.00000 0.00000 -0.02079 -0.01990 -0.03615 D86 3.12299 0.00000 0.00000 -0.03340 -0.03206 3.09092 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.465139 0.001800 NO RMS Displacement 0.092629 0.001200 NO Predicted change in Energy=-2.267070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.451870 -0.854743 -1.161525 2 6 0 1.786011 0.578194 -0.922939 3 6 0 2.366161 0.951901 0.286987 4 6 0 1.981584 0.269934 1.439401 5 6 0 1.007452 -0.719435 1.321559 6 6 0 0.945860 -1.557432 0.092396 7 1 0 0.704825 -0.954868 -1.994491 8 1 0 1.928790 1.201304 -1.820649 9 1 0 2.986095 1.857081 0.359025 10 1 0 2.314566 0.615149 2.428967 11 1 0 0.530697 -1.150508 2.217211 12 1 0 -0.106151 -1.916150 -0.071992 13 1 0 1.569599 -2.475660 0.280598 14 1 0 2.395063 -1.354645 -1.521414 15 6 0 -1.042396 0.661648 -1.399412 16 6 0 -0.168232 1.323006 -0.383196 17 6 0 -0.521535 0.768396 0.865499 18 6 0 -1.639694 -0.185793 0.623288 19 8 0 -1.905002 -0.244124 -0.759169 20 1 0 0.200975 2.337693 -0.552532 21 1 0 -0.392180 1.239625 1.842238 22 8 0 -2.348462 -0.878864 1.333314 23 8 0 -1.161917 0.738903 -2.610704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490598 0.000000 3 C 2.489594 1.392893 0.000000 4 C 2.882760 2.390381 1.393211 0.000000 5 C 2.526167 2.706985 2.389518 1.393438 0.000000 6 C 1.523856 2.509514 2.889961 2.495278 1.488917 7 H 1.123358 2.160433 3.406017 3.862883 3.338143 8 H 2.211160 1.102059 2.166939 3.390894 3.796258 9 H 3.466974 2.172368 1.099481 2.166862 3.388205 10 H 3.974476 3.393525 2.168903 1.099678 2.171639 11 H 3.514526 3.797995 3.393348 2.174331 1.102411 12 H 2.177406 3.244402 3.803539 3.379631 2.148074 13 H 2.172775 3.289584 3.518910 3.008462 2.117531 14 H 1.126515 2.113051 2.931093 3.402447 3.226678 15 C 2.928719 2.869473 3.813981 4.166143 3.675996 16 C 2.823671 2.159892 2.647643 3.008742 2.908606 17 C 3.261553 2.925655 2.950786 2.615995 2.181613 18 C 3.631916 3.835355 4.177837 3.739970 2.789218 19 O 3.435598 3.785050 4.557165 4.494832 3.610781 20 H 3.482421 2.396951 2.704301 3.378460 3.675412 21 H 4.099937 3.581649 3.179628 2.595637 2.463329 22 O 4.546133 4.930270 5.164705 4.481104 3.359719 23 O 3.386992 3.400686 4.570484 5.148289 4.721822 6 7 8 9 10 6 C 0.000000 7 H 2.185470 0.000000 8 H 3.498074 2.485436 0.000000 9 H 3.986546 4.318598 2.509764 0.000000 10 H 3.471747 4.962177 4.307161 2.505595 0.000000 11 H 2.202904 4.219837 4.877499 4.304349 2.518843 12 H 1.123579 2.297335 4.113066 4.897452 4.303736 13 H 1.125883 2.869960 4.250214 4.559085 3.837130 14 H 2.178462 1.800147 2.615306 3.768362 4.414983 15 C 3.332112 2.453574 3.049035 4.555205 5.091938 16 C 3.124790 2.923561 2.545307 3.284190 3.817540 17 C 2.856644 3.557125 3.661542 3.707454 3.242127 18 C 2.974614 3.597361 4.542130 5.063703 4.420199 19 O 3.252285 2.973612 4.232489 5.439508 5.357921 20 H 4.017808 3.629610 2.425870 2.969649 4.040267 21 H 3.560312 4.554087 4.336486 3.740843 2.839136 22 O 3.585093 4.516926 5.706967 6.073889 5.017605 23 O 4.125850 2.594861 3.223426 5.222606 6.123686 11 12 13 14 15 11 H 0.000000 12 H 2.496444 0.000000 13 H 2.566284 1.801530 0.000000 14 H 4.182684 2.944858 2.277128 0.000000 15 C 4.340333 3.046907 4.414482 3.987035 0.000000 16 C 3.656349 3.254663 4.229721 3.877607 1.494741 17 C 2.572258 2.873712 3.903697 4.325644 2.326480 18 C 2.860396 2.414394 3.957333 4.716484 2.272935 19 O 3.951329 2.550244 4.258370 4.506088 1.405142 20 H 4.466289 4.291902 5.073027 4.402966 2.252177 21 H 2.589409 3.702026 4.482258 5.080660 3.356356 22 O 3.024008 2.842324 4.359951 5.556696 3.398055 23 O 5.453768 3.822173 5.114120 4.268677 1.219624 16 17 18 19 20 16 C 0.000000 17 C 1.411259 0.000000 18 C 2.335526 1.489773 0.000000 19 O 2.369308 2.361932 1.408893 0.000000 20 H 1.092968 2.235067 3.337453 3.338205 0.000000 21 H 2.238227 1.092158 2.252542 3.355214 2.700464 22 O 3.542321 2.503993 1.219359 2.231151 4.516888 23 O 2.508063 3.534819 3.397357 2.224117 2.941033 21 22 23 21 H 0.000000 22 O 2.928146 0.000000 23 O 4.546637 4.424967 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102370 0.918635 1.332007 2 6 0 -1.521149 1.266048 -0.055728 3 6 0 -2.361057 0.400506 -0.752538 4 6 0 -2.217123 -0.968876 -0.540140 5 6 0 -1.212873 -1.396058 0.326270 6 6 0 -0.861457 -0.574603 1.517317 7 1 0 -0.189451 1.501984 1.629022 8 1 0 -1.482912 2.334463 -0.323240 9 1 0 -3.007374 0.771452 -1.560950 10 1 0 -2.767132 -1.690413 -1.161563 11 1 0 -0.930303 -2.460259 0.380504 12 1 0 0.210913 -0.753661 1.800849 13 1 0 -1.484748 -0.947160 2.377735 14 1 0 -1.930018 1.256742 2.017367 15 6 0 1.339610 1.182784 -0.263095 16 6 0 0.246794 0.652472 -1.134170 17 6 0 0.335634 -0.754533 -1.070155 18 6 0 1.506457 -1.083390 -0.209660 19 8 0 2.067736 0.111714 0.281941 20 1 0 -0.105517 1.234259 -1.989727 21 1 0 -0.016513 -1.459773 -1.826090 22 8 0 2.063245 -2.114151 0.128503 23 8 0 1.717550 2.296744 0.058987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2246283 0.8799253 0.6761675 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7284714551 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998424 0.042364 0.000448 -0.036813 Ang= 6.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496438387917E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000761680 0.001150333 0.002302442 2 6 -0.001579958 -0.000150543 -0.003364655 3 6 0.002660611 0.002297313 -0.000877998 4 6 -0.000367925 -0.000751400 0.003915211 5 6 -0.000227628 0.000066777 0.000755826 6 6 -0.000371773 -0.000975454 -0.001864171 7 1 -0.000368384 0.000313857 0.000581930 8 1 0.000024589 -0.000530854 -0.000579613 9 1 0.000318291 0.000037938 -0.000212685 10 1 -0.000221561 0.000210332 0.000127614 11 1 0.000176833 0.000309561 0.000213317 12 1 -0.000336480 -0.000821305 -0.000304659 13 1 0.000120227 0.000082788 -0.000292810 14 1 -0.000515489 -0.000782284 0.000450012 15 6 0.003495090 0.003488384 0.000286814 16 6 -0.003762278 -0.002078806 -0.000059560 17 6 -0.000668127 -0.002839396 -0.002063068 18 6 0.001844635 0.002609420 0.000808616 19 8 -0.000707305 -0.000574252 0.002002866 20 1 0.000183062 -0.000286334 -0.000066897 21 1 -0.000323043 -0.000121767 -0.000332624 22 8 -0.000596365 -0.001917858 0.001864450 23 8 0.000461299 0.001263550 -0.003290358 ------------------------------------------------------------------- Cartesian Forces: Max 0.003915211 RMS 0.001479308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003302711 RMS 0.000822795 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 19 20 27 28 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 --- -0.06731 0.00197 0.00415 0.00835 0.00863 Eigenvalues --- 0.01132 0.01225 0.01354 0.01861 0.01898 Eigenvalues --- 0.02466 0.02564 0.02827 0.03099 0.03286 Eigenvalues --- 0.03541 0.03562 0.03771 0.03863 0.04019 Eigenvalues --- 0.04191 0.04451 0.04657 0.05339 0.05842 Eigenvalues --- 0.05932 0.06248 0.06695 0.07217 0.08370 Eigenvalues --- 0.09254 0.10601 0.10718 0.11246 0.12346 Eigenvalues --- 0.13692 0.14577 0.15996 0.16816 0.24149 Eigenvalues --- 0.29502 0.31219 0.32617 0.35818 0.36215 Eigenvalues --- 0.37950 0.39791 0.39905 0.40241 0.40422 Eigenvalues --- 0.40571 0.40594 0.40958 0.41323 0.41717 Eigenvalues --- 0.45666 0.46076 0.50147 0.53531 0.62930 Eigenvalues --- 0.69147 0.97520 0.99346 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 -0.57635 -0.55211 0.14524 0.13485 -0.13439 D44 R20 R5 D84 D64 1 -0.12866 0.12571 0.12219 -0.12125 0.11857 RFO step: Lambda0=2.116478416D-09 Lambda=-1.15213476D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06013353 RMS(Int)= 0.00124334 Iteration 2 RMS(Cart)= 0.00169183 RMS(Int)= 0.00036211 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00036210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81682 -0.00030 0.00000 -0.00155 -0.00155 2.81527 R2 2.87967 -0.00068 0.00000 -0.00317 -0.00329 2.87638 R3 2.12284 -0.00021 0.00000 0.00076 0.00076 2.12360 R4 2.12880 -0.00023 0.00000 -0.00046 -0.00046 2.12834 R5 2.63219 0.00230 0.00000 0.00351 0.00365 2.63584 R6 2.08259 0.00018 0.00000 0.00021 0.00021 2.08280 R7 4.08160 0.00039 0.00000 0.00987 0.00976 4.09136 R8 2.63279 0.00311 0.00000 0.00660 0.00700 2.63978 R9 2.07772 0.00020 0.00000 -0.00011 -0.00011 2.07761 R10 2.63322 0.00110 0.00000 0.00157 0.00180 2.63502 R11 2.07809 0.00011 0.00000 -0.00031 -0.00031 2.07778 R12 2.81365 0.00165 0.00000 0.00163 0.00153 2.81518 R13 2.08326 -0.00002 0.00000 -0.00023 -0.00023 2.08302 R14 4.12265 -0.00019 0.00000 -0.01187 -0.01193 4.11072 R15 2.12326 0.00062 0.00000 0.00116 0.00116 2.12442 R16 2.12761 -0.00005 0.00000 0.00028 0.00028 2.12789 R17 2.82465 -0.00312 0.00000 -0.01156 -0.01162 2.81303 R18 2.65533 0.00302 0.00000 0.00828 0.00830 2.66364 R19 2.30476 0.00330 0.00000 0.00202 0.00202 2.30678 R20 2.66689 0.00071 0.00000 -0.00153 -0.00186 2.66503 R21 2.06541 -0.00019 0.00000 -0.00018 -0.00018 2.06523 R22 2.81526 -0.00253 0.00000 -0.00507 -0.00505 2.81021 R23 2.06388 -0.00039 0.00000 0.00033 0.00033 2.06421 R24 2.66242 0.00089 0.00000 0.00180 0.00188 2.66430 R25 2.30425 0.00252 0.00000 0.00223 0.00223 2.30648 A1 1.96711 0.00164 0.00000 0.01381 0.01334 1.98045 A2 1.93204 -0.00065 0.00000 -0.00630 -0.00609 1.92596 A3 1.86507 0.00022 0.00000 0.00610 0.00625 1.87131 A4 1.92647 -0.00063 0.00000 -0.00586 -0.00589 1.92058 A5 1.91375 -0.00108 0.00000 -0.00992 -0.00968 1.90407 A6 1.85496 0.00045 0.00000 0.00173 0.00162 1.85658 A7 2.08325 -0.00037 0.00000 0.00131 0.00124 2.08449 A8 2.02884 0.00050 0.00000 -0.00440 -0.00447 2.02437 A9 1.74028 -0.00097 0.00000 0.00076 0.00050 1.74077 A10 2.09661 -0.00016 0.00000 0.00486 0.00506 2.10167 A11 1.63811 0.00073 0.00000 -0.00920 -0.00961 1.62850 A12 1.69694 0.00026 0.00000 0.00454 0.00510 1.70203 A13 2.06259 -0.00056 0.00000 -0.00084 -0.00125 2.06134 A14 2.10905 0.00004 0.00000 -0.00113 -0.00092 2.10813 A15 2.09952 0.00050 0.00000 0.00171 0.00187 2.10139 A16 2.06073 -0.00044 0.00000 0.00116 0.00083 2.06157 A17 2.10260 0.00022 0.00000 -0.00136 -0.00125 2.10136 A18 2.10677 0.00022 0.00000 0.00067 0.00083 2.10760 A19 2.09249 0.00056 0.00000 0.00043 0.00042 2.09291 A20 2.10745 -0.00070 0.00000 -0.00394 -0.00381 2.10363 A21 1.59421 0.00054 0.00000 0.01463 0.01422 1.60843 A22 2.01833 0.00021 0.00000 0.00231 0.00226 2.02058 A23 1.75409 -0.00103 0.00000 -0.01074 -0.01102 1.74307 A24 1.70462 0.00025 0.00000 -0.00143 -0.00090 1.70372 A25 1.98891 -0.00068 0.00000 -0.00653 -0.00708 1.98183 A26 1.91531 0.00010 0.00000 0.00407 0.00411 1.91942 A27 1.90675 -0.00001 0.00000 -0.00170 -0.00140 1.90534 A28 1.91687 0.00044 0.00000 0.00620 0.00636 1.92323 A29 1.87350 0.00042 0.00000 0.00129 0.00146 1.87496 A30 1.85750 -0.00024 0.00000 -0.00333 -0.00342 1.85408 A31 1.91183 -0.00179 0.00000 -0.00807 -0.00825 1.90358 A32 2.35252 -0.00059 0.00000 0.00016 0.00025 2.35277 A33 2.01884 0.00239 0.00000 0.00791 0.00800 2.02684 A34 1.77897 -0.00064 0.00000 -0.02473 -0.02409 1.75488 A35 1.88820 -0.00040 0.00000 -0.00786 -0.00939 1.87881 A36 1.54658 0.00034 0.00000 0.01167 0.01239 1.55896 A37 1.85590 0.00140 0.00000 0.00960 0.00977 1.86567 A38 2.09785 -0.00115 0.00000 -0.00036 -0.00054 2.09731 A39 2.19752 -0.00002 0.00000 0.00017 0.00010 2.19762 A40 1.85201 0.00083 0.00000 0.02025 0.01862 1.87063 A41 1.69432 -0.00048 0.00000 0.02803 0.02868 1.72300 A42 1.59509 -0.00038 0.00000 -0.02545 -0.02483 1.57025 A43 1.87104 0.00055 0.00000 -0.00178 -0.00199 1.86904 A44 2.20445 -0.00016 0.00000 -0.00552 -0.00542 2.19903 A45 2.10673 -0.00040 0.00000 -0.00114 -0.00112 2.10561 A46 1.90433 -0.00094 0.00000 -0.00176 -0.00185 1.90248 A47 2.35414 -0.00019 0.00000 0.00023 0.00023 2.35437 A48 2.02459 0.00113 0.00000 0.00173 0.00174 2.02633 A49 1.88053 0.00078 0.00000 0.00327 0.00321 1.88373 D1 0.64593 0.00005 0.00000 -0.04304 -0.04302 0.60291 D2 -2.89979 -0.00005 0.00000 -0.03738 -0.03715 -2.93694 D3 -1.10034 -0.00013 0.00000 -0.03301 -0.03231 -1.13265 D4 2.81308 -0.00006 0.00000 -0.04531 -0.04556 2.76751 D5 -0.73264 -0.00016 0.00000 -0.03965 -0.03969 -0.77234 D6 1.06681 -0.00024 0.00000 -0.03528 -0.03486 1.03195 D7 -1.45740 0.00026 0.00000 -0.04307 -0.04329 -1.50069 D8 1.28006 0.00016 0.00000 -0.03741 -0.03742 1.24264 D9 3.07951 0.00008 0.00000 -0.03304 -0.03258 3.04693 D10 -0.09532 -0.00013 0.00000 0.05673 0.05679 -0.03853 D11 2.06237 0.00002 0.00000 0.06327 0.06316 2.12554 D12 -2.19048 -0.00021 0.00000 0.06060 0.06057 -2.12991 D13 -2.26553 0.00000 0.00000 0.05928 0.05948 -2.20605 D14 -0.10784 0.00015 0.00000 0.06583 0.06585 -0.04199 D15 1.92249 -0.00008 0.00000 0.06315 0.06326 1.98575 D16 1.97986 0.00047 0.00000 0.06653 0.06660 2.04646 D17 -2.14563 0.00062 0.00000 0.07308 0.07297 -2.07266 D18 -0.11530 0.00039 0.00000 0.07040 0.07037 -0.04493 D19 -0.60572 0.00020 0.00000 0.00146 0.00134 -0.60438 D20 2.70135 0.00031 0.00000 0.00304 0.00320 2.70454 D21 2.95588 0.00015 0.00000 -0.00223 -0.00252 2.95336 D22 -0.02024 0.00026 0.00000 -0.00065 -0.00067 -0.02090 D23 1.19910 -0.00057 0.00000 -0.00286 -0.00354 1.19556 D24 -1.77701 -0.00046 0.00000 -0.00127 -0.00169 -1.77870 D25 -0.75835 -0.00179 0.00000 -0.07728 -0.07733 -0.83569 D26 1.19357 -0.00066 0.00000 -0.08027 -0.08004 1.11353 D27 -2.86332 -0.00063 0.00000 -0.07721 -0.07718 -2.94049 D28 -2.86446 -0.00141 0.00000 -0.07657 -0.07642 -2.94088 D29 -0.91254 -0.00028 0.00000 -0.07956 -0.07913 -0.99167 D30 1.31376 -0.00025 0.00000 -0.07650 -0.07626 1.23749 D31 1.30618 -0.00143 0.00000 -0.08049 -0.08053 1.22565 D32 -3.02508 -0.00030 0.00000 -0.08348 -0.08324 -3.10832 D33 -0.79879 -0.00027 0.00000 -0.08042 -0.08037 -0.87916 D34 -0.03414 0.00046 0.00000 0.02693 0.02689 -0.00725 D35 -3.00388 0.00040 0.00000 0.02379 0.02404 -2.97984 D36 2.94291 0.00031 0.00000 0.02508 0.02478 2.96768 D37 -0.02683 0.00024 0.00000 0.02194 0.02193 -0.00490 D38 0.60213 -0.00040 0.00000 -0.00667 -0.00656 0.59557 D39 -2.93516 -0.00014 0.00000 -0.00966 -0.00934 -2.94451 D40 -1.19433 0.00040 0.00000 -0.00294 -0.00228 -1.19661 D41 -2.71175 -0.00033 0.00000 -0.00374 -0.00391 -2.71566 D42 0.03415 -0.00007 0.00000 -0.00672 -0.00670 0.02745 D43 1.77498 0.00046 0.00000 0.00000 0.00037 1.77535 D44 -0.50783 -0.00011 0.00000 -0.03767 -0.03763 -0.54546 D45 -2.66468 -0.00008 0.00000 -0.04306 -0.04277 -2.70745 D46 1.60594 -0.00025 0.00000 -0.04303 -0.04283 1.56311 D47 3.01003 -0.00015 0.00000 -0.03348 -0.03366 2.97638 D48 0.85319 -0.00012 0.00000 -0.03887 -0.03880 0.81438 D49 -1.15938 -0.00029 0.00000 -0.03884 -0.03886 -1.19824 D50 1.19739 0.00005 0.00000 -0.02675 -0.02737 1.17002 D51 -0.95946 0.00008 0.00000 -0.03214 -0.03251 -0.99197 D52 -2.97203 -0.00009 0.00000 -0.03211 -0.03257 -3.00460 D53 1.15754 0.00029 0.00000 -0.07669 -0.07718 1.08036 D54 3.08172 0.00091 0.00000 -0.06384 -0.06381 3.01791 D55 -1.08647 0.00039 0.00000 -0.06616 -0.06635 -1.15281 D56 -0.94998 -0.00027 0.00000 -0.07901 -0.07927 -1.02925 D57 0.97420 0.00035 0.00000 -0.06617 -0.06590 0.90830 D58 3.08920 -0.00017 0.00000 -0.06849 -0.06844 3.02076 D59 -3.00897 -0.00029 0.00000 -0.07833 -0.07866 -3.08764 D60 -1.08480 0.00033 0.00000 -0.06549 -0.06529 -1.15009 D61 1.03020 -0.00019 0.00000 -0.06781 -0.06783 0.96237 D62 1.99307 -0.00014 0.00000 -0.03211 -0.03329 1.95978 D63 0.01695 0.00007 0.00000 -0.01675 -0.01651 0.00044 D64 -2.62488 -0.00042 0.00000 -0.03330 -0.03329 -2.65817 D65 -1.15058 -0.00012 0.00000 -0.03412 -0.03513 -1.18571 D66 -3.12670 0.00008 0.00000 -0.01876 -0.01835 3.13814 D67 0.51465 -0.00041 0.00000 -0.03531 -0.03512 0.47953 D68 0.01249 -0.00008 0.00000 0.00094 0.00055 0.01304 D69 -3.12748 -0.00008 0.00000 0.00253 0.00201 -3.12547 D70 -0.14099 0.00017 0.00000 0.08995 0.09020 -0.05080 D71 -1.93739 0.00018 0.00000 0.05173 0.05166 -1.88572 D72 1.67589 0.00026 0.00000 0.07022 0.06989 1.74578 D73 1.75867 -0.00010 0.00000 0.06289 0.06327 1.82195 D74 -0.03772 -0.00009 0.00000 0.02467 0.02474 -0.01298 D75 -2.70762 0.00000 0.00000 0.04316 0.04297 -2.66466 D76 -1.91969 0.00004 0.00000 0.08073 0.08132 -1.83837 D77 2.56710 0.00005 0.00000 0.04251 0.04279 2.60989 D78 -0.10280 0.00014 0.00000 0.06100 0.06101 -0.04179 D79 -1.86124 -0.00086 0.00000 -0.05727 -0.05609 -1.91733 D80 1.29878 -0.00100 0.00000 -0.07174 -0.07081 1.22796 D81 0.04713 -0.00002 0.00000 -0.02553 -0.02563 0.02149 D82 -3.07605 -0.00016 0.00000 -0.04000 -0.04036 -3.11640 D83 2.74877 -0.00004 0.00000 -0.04418 -0.04407 2.70470 D84 -0.37440 -0.00018 0.00000 -0.05866 -0.05879 -0.43319 D85 -0.03615 0.00004 0.00000 0.01464 0.01499 -0.02115 D86 3.09092 0.00014 0.00000 0.02604 0.02660 3.11752 Item Value Threshold Converged? Maximum Force 0.003303 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.312554 0.001800 NO RMS Displacement 0.060135 0.001200 NO Predicted change in Energy=-7.070411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406709 -0.876340 -1.134054 2 6 0 1.766748 0.555400 -0.934240 3 6 0 2.371539 0.949965 0.259111 4 6 0 1.993057 0.298617 1.435489 5 6 0 1.026086 -0.702421 1.350508 6 6 0 0.962997 -1.573941 0.143957 7 1 0 0.611023 -0.972942 -1.921701 8 1 0 1.899343 1.152540 -1.851097 9 1 0 3.003642 1.848604 0.299387 10 1 0 2.327525 0.675810 2.412625 11 1 0 0.563364 -1.112862 2.262902 12 1 0 -0.075405 -1.985314 0.016272 13 1 0 1.631591 -2.460111 0.332709 14 1 0 2.319761 -1.396243 -1.539663 15 6 0 -1.028005 0.748399 -1.419360 16 6 0 -0.166792 1.342652 -0.360550 17 6 0 -0.533164 0.731697 0.856569 18 6 0 -1.630813 -0.224441 0.552535 19 8 0 -1.890596 -0.199704 -0.832990 20 1 0 0.225850 2.355940 -0.476509 21 1 0 -0.439994 1.174519 1.850761 22 8 0 -2.320130 -0.983510 1.214632 23 8 0 -1.140356 0.904300 -2.624832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489777 0.000000 3 C 2.491424 1.394826 0.000000 4 C 2.885634 2.394321 1.396914 0.000000 5 C 2.519557 2.711230 2.394111 1.394393 0.000000 6 C 1.522117 2.518456 2.892637 2.497109 1.489729 7 H 1.123759 2.155599 3.398959 3.846766 3.309503 8 H 2.207531 1.102172 2.171861 3.397001 3.801806 9 H 3.468468 2.173504 1.099422 2.171283 3.394600 10 H 3.979447 3.395655 2.171341 1.099516 2.172867 11 H 3.508059 3.801703 3.397047 2.172765 1.102287 12 H 2.179388 3.279059 3.829147 3.392500 2.153900 13 H 2.170321 3.273642 3.490209 2.992886 2.119440 14 H 1.126269 2.116901 2.956850 3.439596 3.241616 15 C 2.940919 2.843103 3.796681 4.180824 3.741168 16 C 2.828098 2.165055 2.642216 2.996784 2.921130 17 C 3.211147 2.920218 2.973532 2.627642 2.175300 18 C 3.534982 3.789733 4.181405 3.766383 2.815021 19 O 3.379452 3.735853 4.547550 4.525162 3.677965 20 H 3.503488 2.413675 2.668686 3.318334 3.651293 21 H 4.065151 3.606834 3.238594 2.619044 2.433628 22 O 4.406488 4.867080 5.163632 4.505131 3.360749 23 O 3.446830 3.380989 4.544515 5.164431 4.803994 6 7 8 9 10 6 C 0.000000 7 H 2.179915 0.000000 8 H 3.505807 2.486449 0.000000 9 H 3.987757 4.314972 2.515663 0.000000 10 H 3.474214 4.944809 4.311604 2.509652 0.000000 11 H 2.205045 4.187212 4.882814 4.310525 2.516750 12 H 1.124193 2.291685 4.151244 4.925405 4.312558 13 H 1.126029 2.887142 4.229887 4.522020 3.826797 14 H 2.169554 1.801366 2.601929 3.791943 4.462515 15 C 3.435304 2.429357 2.986485 4.518708 5.094012 16 C 3.168196 2.898993 2.554757 3.277676 3.789036 17 C 2.839415 3.454524 3.664103 3.750591 3.256989 18 C 2.952277 3.421685 4.487263 5.083284 4.465292 19 O 3.314506 2.835716 4.150752 5.425072 5.393801 20 H 4.046274 3.649437 2.477547 2.928401 3.948034 21 H 3.526414 4.466284 4.379124 3.836636 2.867675 22 O 3.503409 4.292826 5.636076 6.099269 5.078309 23 O 4.269891 2.661909 3.146436 5.159020 6.119998 11 12 13 14 15 11 H 0.000000 12 H 2.493300 0.000000 13 H 2.584924 1.799833 0.000000 14 H 4.198182 2.916292 2.260790 0.000000 15 C 4.422194 3.231357 4.520810 3.977625 0.000000 16 C 3.666766 3.350478 4.263308 3.882628 1.488591 17 C 2.565647 2.880588 3.892073 4.290598 2.329162 18 C 2.920456 2.409885 3.961038 4.621412 2.279948 19 O 4.054667 2.684132 4.344432 4.433757 1.409536 20 H 4.432931 4.379506 5.081859 4.426470 2.246176 21 H 2.531541 3.671896 4.450448 5.071493 3.349780 22 O 3.070853 2.734678 4.309783 5.411569 3.406905 23 O 5.555317 4.057021 5.267826 4.294473 1.220693 16 17 18 19 20 16 C 0.000000 17 C 1.410274 0.000000 18 C 2.330850 1.487101 0.000000 19 O 2.360839 2.358970 1.409886 0.000000 20 H 1.092871 2.234136 3.341331 3.337325 0.000000 21 H 2.234458 1.092333 2.249563 3.345931 2.693565 22 O 3.539645 2.502676 1.220539 2.234190 4.527018 23 O 2.503389 3.538167 3.407384 2.234364 2.930712 21 22 23 21 H 0.000000 22 O 2.932006 0.000000 23 O 4.538112 4.438150 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009510 0.816622 1.405812 2 6 0 -1.418674 1.333910 0.069985 3 6 0 -2.328304 0.606509 -0.697479 4 6 0 -2.281285 -0.787867 -0.627679 5 6 0 -1.322027 -1.372555 0.198333 6 6 0 -0.927189 -0.701967 1.468651 7 1 0 -0.028611 1.268641 1.716215 8 1 0 -1.299609 2.418608 -0.085053 9 1 0 -2.952612 1.105021 -1.452764 10 1 0 -2.871771 -1.400045 -1.324458 11 1 0 -1.123351 -2.455538 0.146253 12 1 0 0.109028 -1.018306 1.768643 13 1 0 -1.616778 -1.076511 2.276194 14 1 0 -1.774283 1.175295 2.150767 15 6 0 1.401264 1.154100 -0.244426 16 6 0 0.280481 0.691166 -1.107815 17 6 0 0.304505 -0.718787 -1.089654 18 6 0 1.448973 -1.125312 -0.231517 19 8 0 2.076676 0.031152 0.274801 20 1 0 -0.071497 1.315745 -1.932666 21 1 0 -0.058870 -1.377310 -1.881802 22 8 0 1.935935 -2.192240 0.106489 23 8 0 1.837258 2.244774 0.087886 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201694 0.8806859 0.6752339 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5483574140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 -0.028809 -0.000294 0.025593 Ang= -4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503425603389E-01 A.U. after 15 cycles NFock= 14 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077424 -0.000132024 0.000035324 2 6 -0.000021186 -0.000132001 0.000134946 3 6 -0.000104164 -0.000014812 0.000187516 4 6 0.000076365 -0.000102271 -0.000402809 5 6 -0.000062858 0.000354046 0.000066698 6 6 -0.000050849 0.000092814 0.000017948 7 1 -0.000059335 0.000119041 0.000010161 8 1 -0.000040147 -0.000136349 -0.000079825 9 1 -0.000003867 -0.000001989 0.000011225 10 1 -0.000039377 0.000011082 -0.000003918 11 1 0.000044294 0.000092895 0.000081080 12 1 0.000022724 -0.000072749 0.000037715 13 1 0.000097324 0.000072195 0.000059430 14 1 -0.000073050 -0.000032373 -0.000166266 15 6 -0.000120914 0.000028749 -0.000365608 16 6 0.000124347 0.000465826 0.000304354 17 6 0.000360336 -0.000308370 0.000010558 18 6 -0.000119026 -0.000108110 -0.000198054 19 8 -0.000089346 0.000007253 -0.000199566 20 1 0.000276356 -0.000075732 0.000115796 21 1 -0.000319559 0.000045648 0.000014074 22 8 0.000111266 -0.000066426 -0.000025959 23 8 -0.000086758 -0.000106341 0.000355179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465826 RMS 0.000158261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356347 RMS 0.000076958 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 19 20 21 22 23 24 27 28 31 32 33 34 35 36 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 --- -0.06736 0.00178 0.00402 0.00804 0.00900 Eigenvalues --- 0.01116 0.01206 0.01371 0.01865 0.01894 Eigenvalues --- 0.02451 0.02526 0.02797 0.03085 0.03275 Eigenvalues --- 0.03523 0.03541 0.03762 0.03872 0.04013 Eigenvalues --- 0.04187 0.04467 0.04658 0.05286 0.05837 Eigenvalues --- 0.05867 0.06242 0.06686 0.07231 0.08397 Eigenvalues --- 0.09223 0.10598 0.10724 0.11244 0.12341 Eigenvalues --- 0.13636 0.14547 0.15988 0.16727 0.24137 Eigenvalues --- 0.29527 0.31249 0.32488 0.35854 0.36225 Eigenvalues --- 0.37907 0.39750 0.39899 0.40240 0.40419 Eigenvalues --- 0.40560 0.40587 0.40953 0.41323 0.41712 Eigenvalues --- 0.45639 0.46052 0.50014 0.53464 0.62812 Eigenvalues --- 0.69026 0.97525 0.99367 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D77 D38 1 -0.58086 -0.54927 0.14083 -0.13493 0.13319 D44 R20 R5 D84 D64 1 -0.12933 0.12725 0.11996 -0.11913 0.11852 RFO step: Lambda0=1.396061766D-07 Lambda=-1.65858263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03370604 RMS(Int)= 0.00040283 Iteration 2 RMS(Cart)= 0.00053665 RMS(Int)= 0.00012910 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81527 -0.00004 0.00000 -0.00011 -0.00012 2.81515 R2 2.87638 -0.00003 0.00000 0.00001 0.00000 2.87638 R3 2.12360 0.00002 0.00000 0.00053 0.00053 2.12413 R4 2.12834 0.00002 0.00000 -0.00015 -0.00015 2.12819 R5 2.63584 0.00000 0.00000 -0.00170 -0.00166 2.63418 R6 2.08280 -0.00001 0.00000 0.00023 0.00023 2.08303 R7 4.09136 -0.00006 0.00000 0.01234 0.01232 4.10368 R8 2.63978 -0.00024 0.00000 -0.00089 -0.00081 2.63898 R9 2.07761 0.00000 0.00000 0.00016 0.00016 2.07776 R10 2.63502 -0.00017 0.00000 -0.00053 -0.00049 2.63453 R11 2.07778 -0.00001 0.00000 0.00000 0.00000 2.07779 R12 2.81518 -0.00005 0.00000 0.00045 0.00045 2.81563 R13 2.08302 0.00001 0.00000 -0.00007 -0.00007 2.08296 R14 4.11072 -0.00015 0.00000 -0.00886 -0.00889 4.10183 R15 2.12442 0.00000 0.00000 0.00001 0.00001 2.12443 R16 2.12789 0.00001 0.00000 0.00030 0.00030 2.12819 R17 2.81303 0.00027 0.00000 0.00069 0.00069 2.81372 R18 2.66364 -0.00007 0.00000 0.00001 0.00004 2.66368 R19 2.30678 -0.00036 0.00000 -0.00093 -0.00093 2.30584 R20 2.66503 -0.00008 0.00000 -0.00050 -0.00060 2.66443 R21 2.06523 0.00002 0.00000 -0.00067 -0.00067 2.06456 R22 2.81021 0.00024 0.00000 0.00348 0.00346 2.81368 R23 2.06421 0.00000 0.00000 0.00042 0.00042 2.06464 R24 2.66430 0.00005 0.00000 -0.00107 -0.00105 2.66325 R25 2.30648 -0.00004 0.00000 -0.00001 -0.00001 2.30647 A1 1.98045 -0.00015 0.00000 0.00012 -0.00011 1.98034 A2 1.92596 0.00000 0.00000 -0.00197 -0.00190 1.92406 A3 1.87131 0.00004 0.00000 0.00109 0.00116 1.87247 A4 1.92058 0.00009 0.00000 0.00037 0.00036 1.92095 A5 1.90407 0.00007 0.00000 0.00231 0.00245 1.90652 A6 1.85658 -0.00005 0.00000 -0.00198 -0.00201 1.85457 A7 2.08449 0.00005 0.00000 0.00528 0.00527 2.08976 A8 2.02437 -0.00008 0.00000 -0.00286 -0.00287 2.02150 A9 1.74077 0.00005 0.00000 0.00213 0.00199 1.74277 A10 2.10167 0.00003 0.00000 0.00125 0.00125 2.10291 A11 1.62850 -0.00005 0.00000 -0.01063 -0.01074 1.61776 A12 1.70203 0.00000 0.00000 -0.00024 -0.00003 1.70200 A13 2.06134 0.00001 0.00000 0.00001 -0.00008 2.06126 A14 2.10813 0.00001 0.00000 -0.00027 -0.00023 2.10791 A15 2.10139 -0.00002 0.00000 -0.00012 -0.00009 2.10130 A16 2.06157 0.00004 0.00000 0.00025 0.00015 2.06172 A17 2.10136 0.00000 0.00000 -0.00016 -0.00013 2.10123 A18 2.10760 -0.00004 0.00000 -0.00005 -0.00001 2.10759 A19 2.09291 -0.00004 0.00000 -0.00415 -0.00417 2.08875 A20 2.10363 0.00003 0.00000 -0.00065 -0.00063 2.10300 A21 1.60843 0.00006 0.00000 0.01191 0.01179 1.62022 A22 2.02058 0.00000 0.00000 0.00158 0.00157 2.02215 A23 1.74307 -0.00003 0.00000 -0.00207 -0.00221 1.74087 A24 1.70372 -0.00002 0.00000 -0.00188 -0.00167 1.70205 A25 1.98183 0.00009 0.00000 0.00001 -0.00021 1.98162 A26 1.91942 0.00001 0.00000 0.00146 0.00144 1.92086 A27 1.90534 -0.00002 0.00000 -0.00035 -0.00020 1.90514 A28 1.92323 -0.00007 0.00000 -0.00003 0.00005 1.92328 A29 1.87496 -0.00004 0.00000 -0.00228 -0.00223 1.87273 A30 1.85408 0.00003 0.00000 0.00118 0.00115 1.85523 A31 1.90358 0.00010 0.00000 0.00051 0.00047 1.90405 A32 2.35277 0.00010 0.00000 0.00160 0.00162 2.35438 A33 2.02684 -0.00020 0.00000 -0.00210 -0.00209 2.02475 A34 1.75488 -0.00004 0.00000 -0.01892 -0.01867 1.73621 A35 1.87881 0.00001 0.00000 -0.00282 -0.00341 1.87540 A36 1.55896 0.00001 0.00000 0.00522 0.00547 1.56443 A37 1.86567 -0.00006 0.00000 0.00079 0.00077 1.86644 A38 2.09731 0.00006 0.00000 0.00531 0.00524 2.10255 A39 2.19762 0.00001 0.00000 0.00171 0.00171 2.19934 A40 1.87063 -0.00003 0.00000 0.00443 0.00385 1.87448 A41 1.72300 0.00006 0.00000 0.01486 0.01510 1.73810 A42 1.57025 0.00000 0.00000 -0.00600 -0.00574 1.56451 A43 1.86904 -0.00002 0.00000 -0.00161 -0.00161 1.86743 A44 2.19903 -0.00001 0.00000 0.00082 0.00083 2.19986 A45 2.10561 0.00002 0.00000 -0.00511 -0.00516 2.10046 A46 1.90248 0.00006 0.00000 0.00115 0.00110 1.90358 A47 2.35437 -0.00005 0.00000 -0.00175 -0.00173 2.35265 A48 2.02633 -0.00002 0.00000 0.00060 0.00063 2.02695 A49 1.88373 -0.00008 0.00000 -0.00061 -0.00062 1.88312 D1 0.60291 -0.00004 0.00000 -0.02806 -0.02803 0.57488 D2 -2.93694 -0.00002 0.00000 -0.01826 -0.01816 -2.95510 D3 -1.13265 -0.00002 0.00000 -0.01822 -0.01796 -1.15061 D4 2.76751 -0.00004 0.00000 -0.02901 -0.02910 2.73841 D5 -0.77234 -0.00002 0.00000 -0.01921 -0.01923 -0.79157 D6 1.03195 -0.00002 0.00000 -0.01917 -0.01903 1.01292 D7 -1.50069 -0.00007 0.00000 -0.03177 -0.03183 -1.53252 D8 1.24264 -0.00005 0.00000 -0.02197 -0.02195 1.22069 D9 3.04693 -0.00005 0.00000 -0.02193 -0.02175 3.02518 D10 -0.03853 0.00005 0.00000 0.03757 0.03756 -0.00096 D11 2.12554 0.00003 0.00000 0.03866 0.03858 2.16412 D12 -2.12991 0.00005 0.00000 0.04071 0.04067 -2.08925 D13 -2.20605 0.00009 0.00000 0.03979 0.03986 -2.16619 D14 -0.04199 0.00007 0.00000 0.04088 0.04088 -0.00111 D15 1.98575 0.00010 0.00000 0.04293 0.04296 2.02871 D16 2.04646 0.00005 0.00000 0.04063 0.04066 2.08712 D17 -2.07266 0.00003 0.00000 0.04172 0.04168 -2.03098 D18 -0.04493 0.00006 0.00000 0.04377 0.04377 -0.00116 D19 -0.60438 -0.00002 0.00000 0.00451 0.00451 -0.59987 D20 2.70454 -0.00002 0.00000 0.00707 0.00717 2.71171 D21 2.95336 -0.00002 0.00000 -0.00485 -0.00494 2.94841 D22 -0.02090 -0.00001 0.00000 -0.00229 -0.00229 -0.02319 D23 1.19556 0.00001 0.00000 0.00169 0.00142 1.19698 D24 -1.77870 0.00002 0.00000 0.00425 0.00408 -1.77462 D25 -0.83569 0.00002 0.00000 -0.03678 -0.03681 -0.87250 D26 1.11353 -0.00005 0.00000 -0.04471 -0.04468 1.06885 D27 -2.94049 -0.00003 0.00000 -0.04147 -0.04149 -2.98198 D28 -2.94088 -0.00003 0.00000 -0.04009 -0.04006 -2.98095 D29 -0.99167 -0.00010 0.00000 -0.04802 -0.04794 -1.03961 D30 1.23749 -0.00008 0.00000 -0.04478 -0.04474 1.19275 D31 1.22565 -0.00004 0.00000 -0.03931 -0.03933 1.18632 D32 -3.10832 -0.00012 0.00000 -0.04724 -0.04720 3.12766 D33 -0.87916 -0.00010 0.00000 -0.04400 -0.04401 -0.92317 D34 -0.00725 -0.00001 0.00000 0.00632 0.00632 -0.00093 D35 -2.97984 0.00000 0.00000 0.00613 0.00621 -2.97362 D36 2.96768 -0.00002 0.00000 0.00375 0.00366 2.97135 D37 -0.00490 0.00000 0.00000 0.00356 0.00355 -0.00135 D38 0.59557 0.00000 0.00000 0.00453 0.00452 0.60009 D39 -2.94451 -0.00002 0.00000 -0.00440 -0.00432 -2.94883 D40 -1.19661 0.00000 0.00000 0.00052 0.00078 -1.19583 D41 -2.71566 -0.00001 0.00000 0.00471 0.00462 -2.71104 D42 0.02745 -0.00003 0.00000 -0.00422 -0.00423 0.02323 D43 1.77535 -0.00001 0.00000 0.00070 0.00088 1.77623 D44 -0.54546 -0.00003 0.00000 -0.02776 -0.02780 -0.57326 D45 -2.70745 -0.00005 0.00000 -0.02966 -0.02958 -2.73703 D46 1.56311 -0.00003 0.00000 -0.02978 -0.02973 1.53338 D47 2.97638 -0.00001 0.00000 -0.01883 -0.01894 2.95744 D48 0.81438 -0.00004 0.00000 -0.02073 -0.02072 0.79367 D49 -1.19824 -0.00001 0.00000 -0.02085 -0.02087 -1.21911 D50 1.17002 0.00002 0.00000 -0.01602 -0.01629 1.15373 D51 -0.99197 -0.00001 0.00000 -0.01792 -0.01807 -1.01004 D52 -3.00460 0.00002 0.00000 -0.01804 -0.01822 -3.02282 D53 1.08036 -0.00015 0.00000 -0.04778 -0.04786 1.03250 D54 3.01791 -0.00016 0.00000 -0.04248 -0.04250 2.97541 D55 -1.15281 -0.00013 0.00000 -0.04737 -0.04742 -1.20023 D56 -1.02925 -0.00012 0.00000 -0.04590 -0.04593 -1.07518 D57 0.90830 -0.00013 0.00000 -0.04060 -0.04057 0.86774 D58 3.02076 -0.00010 0.00000 -0.04549 -0.04548 2.97528 D59 -3.08764 -0.00011 0.00000 -0.04654 -0.04658 -3.13422 D60 -1.15009 -0.00012 0.00000 -0.04124 -0.04122 -1.19131 D61 0.96237 -0.00009 0.00000 -0.04613 -0.04614 0.91623 D62 1.95978 -0.00006 0.00000 -0.02242 -0.02281 1.93697 D63 0.00044 -0.00004 0.00000 -0.01194 -0.01187 -0.01144 D64 -2.65817 -0.00006 0.00000 -0.02635 -0.02640 -2.68458 D65 -1.18571 -0.00003 0.00000 -0.02058 -0.02089 -1.20660 D66 3.13814 -0.00001 0.00000 -0.01010 -0.00996 3.12818 D67 0.47953 -0.00003 0.00000 -0.02451 -0.02449 0.45504 D68 0.01304 0.00000 0.00000 0.00398 0.00385 0.01689 D69 -3.12547 -0.00002 0.00000 0.00252 0.00233 -3.12314 D70 -0.05080 0.00016 0.00000 0.05458 0.05456 0.00377 D71 -1.88572 0.00012 0.00000 0.03679 0.03670 -1.84902 D72 1.74578 0.00013 0.00000 0.05063 0.05048 1.79627 D73 1.82195 0.00010 0.00000 0.03237 0.03244 1.85439 D74 -0.01298 0.00005 0.00000 0.01459 0.01458 0.00160 D75 -2.66466 0.00007 0.00000 0.02843 0.02836 -2.63630 D76 -1.83837 0.00014 0.00000 0.04912 0.04925 -1.78912 D77 2.60989 0.00009 0.00000 0.03133 0.03139 2.64127 D78 -0.04179 0.00011 0.00000 0.04517 0.04517 0.00338 D79 -1.91733 -0.00004 0.00000 -0.02280 -0.02240 -1.93972 D80 1.22796 -0.00004 0.00000 -0.02250 -0.02217 1.20579 D81 0.02149 -0.00005 0.00000 -0.01268 -0.01276 0.00873 D82 -3.11640 -0.00006 0.00000 -0.01238 -0.01253 -3.12894 D83 2.70470 -0.00007 0.00000 -0.02370 -0.02366 2.68105 D84 -0.43319 -0.00008 0.00000 -0.02340 -0.02343 -0.45662 D85 -0.02115 0.00003 0.00000 0.00514 0.00527 -0.01589 D86 3.11752 0.00003 0.00000 0.00489 0.00508 3.12261 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.155385 0.001800 NO RMS Displacement 0.033706 0.001200 NO Predicted change in Energy=-8.968713D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381233 -0.890778 -1.122641 2 6 0 1.757700 0.539011 -0.940364 3 6 0 2.373133 0.946564 0.242108 4 6 0 2.000658 0.313250 1.429688 5 6 0 1.034060 -0.689286 1.364759 6 6 0 0.974185 -1.580130 0.171941 7 1 0 0.558835 -0.982429 -1.883385 8 1 0 1.881507 1.124696 -1.865942 9 1 0 3.007799 1.844093 0.265627 10 1 0 2.339648 0.705522 2.399300 11 1 0 0.579309 -1.088298 2.286144 12 1 0 -0.055062 -2.020067 0.067379 13 1 0 1.669429 -2.444905 0.364568 14 1 0 2.274895 -1.419068 -1.559197 15 6 0 -1.016922 0.792950 -1.424646 16 6 0 -0.163440 1.355777 -0.342159 17 6 0 -0.541628 0.713817 0.854855 18 6 0 -1.626349 -0.246070 0.510007 19 8 0 -1.876831 -0.179473 -0.875285 20 1 0 0.246621 2.364765 -0.428119 21 1 0 -0.479136 1.138494 1.859558 22 8 0 -2.310398 -1.034346 1.142774 23 8 0 -1.125266 0.986526 -2.624512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489715 0.000000 3 C 2.494440 1.393950 0.000000 4 C 2.889248 2.393145 1.396486 0.000000 5 C 2.519580 2.710343 2.393631 1.394132 0.000000 6 C 1.522115 2.518308 2.888973 2.494086 1.489968 7 H 1.124042 2.154379 3.395646 3.838501 3.295787 8 H 2.205654 1.102294 2.171935 3.396148 3.800806 9 H 3.471674 2.172647 1.099505 2.170911 3.394369 10 H 3.983818 3.394075 2.170876 1.099518 2.172631 11 H 3.507408 3.800933 3.396551 2.172115 1.102252 12 H 2.180455 3.294015 3.837651 3.395032 2.154149 13 H 2.170289 3.257973 3.465871 2.975166 2.118082 14 H 1.126189 2.117668 2.974990 3.465482 3.259105 15 C 2.945725 2.827993 3.780759 4.181283 3.766209 16 C 2.835874 2.171575 2.634962 2.984900 2.920592 17 C 3.191021 2.922376 2.987552 2.637064 2.170597 18 C 3.482346 3.764534 4.182105 3.783363 2.829279 19 O 3.343968 3.705439 4.536378 4.537687 3.708233 20 H 3.516854 2.424692 2.642451 3.276706 3.627905 21 H 4.058624 3.633508 3.284573 2.648621 2.423916 22 O 4.333688 4.833667 5.164365 4.525874 3.369531 23 O 3.473100 3.368697 4.523041 5.163452 4.835836 6 7 8 9 10 6 C 0.000000 7 H 2.180396 0.000000 8 H 3.506035 2.487919 0.000000 9 H 3.983674 4.313340 2.515879 0.000000 10 H 3.471286 4.935774 4.310208 2.509050 0.000000 11 H 2.206283 4.170924 4.881894 4.310333 2.515827 12 H 1.124201 2.293260 4.168641 4.934790 4.312926 13 H 1.126190 2.902679 4.214523 4.494054 3.809792 14 H 2.171318 1.800170 2.592216 3.809901 4.493081 15 C 3.484983 2.417731 2.950540 4.490022 5.088887 16 C 3.190304 2.892105 2.560688 3.265671 3.768804 17 C 2.833065 3.403856 3.666490 3.771359 3.269118 18 C 2.942241 3.323489 4.452998 5.089580 4.494896 19 O 3.344670 2.755626 4.099679 5.408892 5.411545 20 H 4.056059 3.663193 2.505585 2.894215 3.889492 21 H 3.514414 4.425531 4.410462 3.898359 2.902470 22 O 3.468268 4.170471 5.593380 6.110484 5.121418 23 O 4.337691 2.694856 3.104063 5.115715 6.109278 11 12 13 14 15 11 H 0.000000 12 H 2.488682 0.000000 13 H 2.592527 1.800743 0.000000 14 H 4.215574 2.904418 2.262698 0.000000 15 C 4.456121 3.326316 4.571813 3.968272 0.000000 16 C 3.665127 3.402322 4.278324 3.889270 1.488954 17 C 2.559826 2.886345 3.886731 4.278977 2.329869 18 C 2.954478 2.410794 3.964615 4.569161 2.279001 19 O 4.105268 2.755947 4.386955 4.386475 1.409557 20 H 4.404719 4.423040 5.077958 4.439664 2.249491 21 H 2.502176 3.656262 4.437575 5.080717 3.345835 22 O 3.108153 2.686012 4.293518 5.336063 3.406426 23 O 5.596875 4.175070 5.340377 4.299171 1.220200 16 17 18 19 20 16 C 0.000000 17 C 1.409958 0.000000 18 C 2.330709 1.488934 0.000000 19 O 2.361552 2.360958 1.409330 0.000000 20 H 1.092518 2.234499 3.347321 3.343973 0.000000 21 H 2.234823 1.092558 2.248200 3.342148 2.695168 22 O 3.539370 2.503501 1.220531 2.234133 4.534314 23 O 2.504115 3.538502 3.405229 2.232532 2.933558 21 22 23 21 H 0.000000 22 O 2.930620 0.000000 23 O 4.532931 4.436316 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964185 0.757982 1.441091 2 6 0 -1.369468 1.355177 0.137883 3 6 0 -2.306558 0.701420 -0.660591 4 6 0 -2.308142 -0.695062 -0.663712 5 6 0 -1.371909 -1.355155 0.130864 6 6 0 -0.964938 -0.764126 1.436644 7 1 0 0.046815 1.142177 1.747268 8 1 0 -1.208750 2.440977 0.036589 9 1 0 -2.914196 1.260048 -1.386965 10 1 0 -2.918057 -1.248994 -1.391792 11 1 0 -1.214348 -2.440899 0.024585 12 1 0 0.046191 -1.151070 1.739496 13 1 0 -1.691054 -1.135594 2.213221 14 1 0 -1.690487 1.127097 2.218614 15 6 0 1.424983 1.139794 -0.239204 16 6 0 0.291305 0.705340 -1.101182 17 6 0 0.292316 -0.704618 -1.101470 18 6 0 1.424879 -1.139207 -0.238129 19 8 0 2.076706 0.000365 0.274420 20 1 0 -0.068676 1.347610 -1.908337 21 1 0 -0.063892 -1.347553 -1.909822 22 8 0 1.884968 -2.218532 0.098130 23 8 0 1.886670 2.217783 0.097949 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203622 0.8808731 0.6755687 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5766243543 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.013977 -0.000310 0.011263 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504157199943E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084441 0.000114685 0.000125701 2 6 0.000090014 0.000061733 -0.000490093 3 6 0.000145346 0.000264105 -0.000195494 4 6 -0.000126518 -0.000073253 0.000578028 5 6 0.000084799 -0.000274834 -0.000093781 6 6 -0.000072828 -0.000112910 0.000062890 7 1 -0.000040343 -0.000022495 0.000070530 8 1 0.000006679 0.000027362 0.000011344 9 1 0.000032169 -0.000008459 -0.000004546 10 1 0.000000856 0.000013447 0.000007058 11 1 0.000009662 -0.000012928 -0.000020296 12 1 0.000162981 -0.000033606 -0.000090616 13 1 -0.000024578 0.000010700 -0.000028974 14 1 -0.000030956 -0.000078650 0.000110255 15 6 0.000428340 0.000086008 0.000630161 16 6 -0.000751129 -0.000437491 -0.000205777 17 6 -0.000260282 -0.000160915 -0.000256864 18 6 0.000210575 0.000372202 0.000313728 19 8 0.000064509 0.000019211 0.000314325 20 1 -0.000035269 -0.000036365 -0.000053218 21 1 0.000111362 -0.000000907 -0.000021508 22 8 -0.000014871 -0.000033424 -0.000027359 23 8 0.000093922 0.000316784 -0.000735494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000751129 RMS 0.000226944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000765153 RMS 0.000117789 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 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 --- -0.06580 0.00050 0.00211 0.00715 0.00859 Eigenvalues --- 0.01102 0.01245 0.01367 0.01870 0.01892 Eigenvalues --- 0.02463 0.02532 0.02791 0.03099 0.03299 Eigenvalues --- 0.03526 0.03548 0.03762 0.03869 0.04008 Eigenvalues --- 0.04201 0.04413 0.04637 0.05293 0.05844 Eigenvalues --- 0.05991 0.06260 0.06697 0.07249 0.08378 Eigenvalues --- 0.09186 0.10593 0.10722 0.11241 0.12529 Eigenvalues --- 0.13700 0.14546 0.16005 0.16687 0.24223 Eigenvalues --- 0.29547 0.31594 0.32428 0.35913 0.36298 Eigenvalues --- 0.37918 0.39733 0.39902 0.40242 0.40433 Eigenvalues --- 0.40563 0.40591 0.40957 0.41341 0.41714 Eigenvalues --- 0.45643 0.46036 0.50093 0.53396 0.62763 Eigenvalues --- 0.68955 0.97702 0.99491 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 -0.57338 -0.55259 0.14340 0.13607 -0.13236 R20 D44 D75 R5 D19 1 0.12811 -0.12617 0.12202 0.11903 -0.11848 RFO step: Lambda0=3.706027341D-07 Lambda=-8.72775502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149585 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81515 0.00008 0.00000 0.00006 0.00006 2.81521 R2 2.87638 -0.00001 0.00000 -0.00004 -0.00004 2.87634 R3 2.12413 -0.00002 0.00000 -0.00005 -0.00005 2.12408 R4 2.12819 -0.00003 0.00000 -0.00002 -0.00002 2.12817 R5 2.63418 0.00019 0.00000 0.00085 0.00085 2.63504 R6 2.08303 0.00001 0.00000 -0.00010 -0.00010 2.08293 R7 4.10368 0.00009 0.00000 -0.00258 -0.00258 4.10111 R8 2.63898 0.00041 0.00000 0.00067 0.00067 2.63965 R9 2.07776 0.00001 0.00000 -0.00004 -0.00004 2.07772 R10 2.63453 0.00008 0.00000 0.00042 0.00042 2.63495 R11 2.07779 0.00001 0.00000 -0.00005 -0.00005 2.07774 R12 2.81563 0.00002 0.00000 -0.00048 -0.00048 2.81515 R13 2.08296 -0.00002 0.00000 0.00000 0.00000 2.08295 R14 4.10183 0.00017 0.00000 -0.00017 -0.00017 4.10167 R15 2.12443 -0.00013 0.00000 -0.00028 -0.00028 2.12415 R16 2.12819 -0.00003 0.00000 -0.00006 -0.00006 2.12813 R17 2.81372 -0.00059 0.00000 -0.00174 -0.00174 2.81198 R18 2.66368 0.00013 0.00000 0.00001 0.00001 2.66369 R19 2.30584 0.00077 0.00000 0.00078 0.00078 2.30662 R20 2.66443 0.00005 0.00000 0.00020 0.00020 2.66463 R21 2.06456 -0.00004 0.00000 0.00012 0.00012 2.06468 R22 2.81368 -0.00050 0.00000 -0.00159 -0.00159 2.81209 R23 2.06464 -0.00001 0.00000 0.00004 0.00004 2.06467 R24 2.66325 -0.00002 0.00000 0.00069 0.00069 2.66394 R25 2.30647 0.00002 0.00000 -0.00003 -0.00003 2.30644 A1 1.98034 0.00017 0.00000 0.00106 0.00106 1.98139 A2 1.92406 -0.00001 0.00000 0.00003 0.00003 1.92409 A3 1.87247 0.00001 0.00000 0.00041 0.00042 1.87289 A4 1.92095 -0.00009 0.00000 -0.00056 -0.00056 1.92038 A5 1.90652 -0.00014 0.00000 -0.00164 -0.00164 1.90488 A6 1.85457 0.00006 0.00000 0.00068 0.00068 1.85524 A7 2.08976 -0.00009 0.00000 -0.00095 -0.00095 2.08881 A8 2.02150 0.00012 0.00000 0.00067 0.00067 2.02218 A9 1.74277 -0.00006 0.00000 -0.00025 -0.00025 1.74252 A10 2.10291 -0.00002 0.00000 0.00006 0.00006 2.10297 A11 1.61776 0.00002 0.00000 0.00043 0.00043 1.61818 A12 1.70200 0.00001 0.00000 0.00035 0.00035 1.70235 A13 2.06126 -0.00003 0.00000 0.00014 0.00014 2.06140 A14 2.10791 0.00001 0.00000 -0.00004 -0.00004 2.10787 A15 2.10130 0.00002 0.00000 0.00000 0.00000 2.10130 A16 2.06172 -0.00005 0.00000 -0.00014 -0.00014 2.06158 A17 2.10123 0.00002 0.00000 0.00000 0.00000 2.10123 A18 2.10759 0.00004 0.00000 0.00020 0.00020 2.10779 A19 2.08875 0.00008 0.00000 0.00064 0.00064 2.08939 A20 2.10300 -0.00008 0.00000 -0.00031 -0.00031 2.10268 A21 1.62022 -0.00005 0.00000 -0.00143 -0.00143 1.61879 A22 2.02215 0.00000 0.00000 -0.00019 -0.00019 2.02197 A23 1.74087 -0.00002 0.00000 0.00027 0.00027 1.74114 A24 1.70205 0.00004 0.00000 0.00083 0.00083 1.70288 A25 1.98162 -0.00005 0.00000 -0.00049 -0.00049 1.98114 A26 1.92086 -0.00007 0.00000 -0.00061 -0.00061 1.92025 A27 1.90514 0.00002 0.00000 0.00006 0.00006 1.90520 A28 1.92328 0.00011 0.00000 0.00099 0.00099 1.92427 A29 1.87273 0.00002 0.00000 0.00046 0.00046 1.87320 A30 1.85523 -0.00003 0.00000 -0.00041 -0.00041 1.85482 A31 1.90405 -0.00022 0.00000 -0.00090 -0.00090 1.90315 A32 2.35438 -0.00018 0.00000 -0.00094 -0.00094 2.35345 A33 2.02475 0.00040 0.00000 0.00183 0.00183 2.02658 A34 1.73621 -0.00006 0.00000 0.00103 0.00103 1.73724 A35 1.87540 -0.00002 0.00000 0.00002 0.00002 1.87542 A36 1.56443 -0.00001 0.00000 -0.00028 -0.00028 1.56415 A37 1.86644 0.00020 0.00000 0.00109 0.00109 1.86753 A38 2.10255 -0.00015 0.00000 -0.00092 -0.00092 2.10163 A39 2.19934 -0.00001 0.00000 -0.00056 -0.00056 2.19877 A40 1.87448 0.00008 0.00000 0.00047 0.00047 1.87495 A41 1.73810 -0.00001 0.00000 0.00047 0.00047 1.73857 A42 1.56451 -0.00004 0.00000 -0.00024 -0.00024 1.56427 A43 1.86743 0.00000 0.00000 -0.00034 -0.00034 1.86709 A44 2.19986 0.00001 0.00000 -0.00099 -0.00099 2.19887 A45 2.10046 -0.00002 0.00000 0.00107 0.00107 2.10153 A46 1.90358 -0.00009 0.00000 -0.00028 -0.00028 1.90330 A47 2.35265 0.00009 0.00000 0.00110 0.00110 2.35374 A48 2.02695 0.00000 0.00000 -0.00082 -0.00082 2.02614 A49 1.88312 0.00011 0.00000 0.00042 0.00042 1.88354 D1 0.57488 -0.00004 0.00000 0.00056 0.00056 0.57544 D2 -2.95510 -0.00002 0.00000 0.00000 0.00000 -2.95511 D3 -1.15061 0.00000 0.00000 0.00046 0.00046 -1.15015 D4 2.73841 -0.00004 0.00000 0.00063 0.00063 2.73904 D5 -0.79157 -0.00002 0.00000 0.00006 0.00006 -0.79151 D6 1.01292 -0.00001 0.00000 0.00052 0.00052 1.01345 D7 -1.53252 0.00003 0.00000 0.00168 0.00168 -1.53084 D8 1.22069 0.00005 0.00000 0.00111 0.00111 1.22180 D9 3.02518 0.00006 0.00000 0.00157 0.00157 3.02675 D10 -0.00096 0.00000 0.00000 -0.00120 -0.00120 -0.00216 D11 2.16412 0.00005 0.00000 -0.00072 -0.00072 2.16340 D12 -2.08925 -0.00001 0.00000 -0.00152 -0.00152 -2.09077 D13 -2.16619 -0.00003 0.00000 -0.00159 -0.00158 -2.16778 D14 -0.00111 0.00002 0.00000 -0.00111 -0.00110 -0.00222 D15 2.02871 -0.00005 0.00000 -0.00190 -0.00190 2.02681 D16 2.08712 0.00003 0.00000 -0.00113 -0.00113 2.08599 D17 -2.03098 0.00008 0.00000 -0.00065 -0.00065 -2.03163 D18 -0.00116 0.00002 0.00000 -0.00145 -0.00145 -0.00261 D19 -0.59987 0.00006 0.00000 0.00003 0.00003 -0.59984 D20 2.71171 0.00005 0.00000 -0.00065 -0.00065 2.71106 D21 2.94841 0.00001 0.00000 0.00050 0.00050 2.94892 D22 -0.02319 0.00000 0.00000 -0.00018 -0.00018 -0.02337 D23 1.19698 -0.00001 0.00000 -0.00017 -0.00017 1.19681 D24 -1.77462 -0.00002 0.00000 -0.00086 -0.00086 -1.77548 D25 -0.87250 -0.00025 0.00000 -0.00008 -0.00008 -0.87258 D26 1.06885 -0.00007 0.00000 0.00152 0.00152 1.07037 D27 -2.98198 -0.00009 0.00000 0.00081 0.00081 -2.98117 D28 -2.98095 -0.00015 0.00000 0.00084 0.00084 -2.98011 D29 -1.03961 0.00003 0.00000 0.00244 0.00244 -1.03716 D30 1.19275 0.00001 0.00000 0.00173 0.00173 1.19448 D31 1.18632 -0.00014 0.00000 0.00065 0.00065 1.18697 D32 3.12766 0.00005 0.00000 0.00226 0.00226 3.12992 D33 -0.92317 0.00002 0.00000 0.00155 0.00155 -0.92162 D34 -0.00093 0.00004 0.00000 0.00051 0.00051 -0.00042 D35 -2.97362 0.00003 0.00000 0.00008 0.00008 -2.97354 D36 2.97135 0.00005 0.00000 0.00118 0.00118 2.97253 D37 -0.00135 0.00003 0.00000 0.00076 0.00076 -0.00059 D38 0.60009 -0.00002 0.00000 -0.00063 -0.00063 0.59947 D39 -2.94883 0.00000 0.00000 -0.00026 -0.00026 -2.94909 D40 -1.19583 0.00001 0.00000 -0.00021 -0.00021 -1.19603 D41 -2.71104 0.00000 0.00000 -0.00022 -0.00022 -2.71126 D42 0.02323 0.00002 0.00000 0.00015 0.00015 0.02337 D43 1.77623 0.00003 0.00000 0.00020 0.00020 1.77643 D44 -0.57326 -0.00002 0.00000 0.00102 0.00102 -0.57223 D45 -2.73703 0.00002 0.00000 0.00141 0.00141 -2.73561 D46 1.53338 -0.00001 0.00000 0.00112 0.00112 1.53450 D47 2.95744 -0.00002 0.00000 0.00071 0.00071 2.95815 D48 0.79367 0.00002 0.00000 0.00110 0.00110 0.79477 D49 -1.21911 -0.00001 0.00000 0.00081 0.00081 -1.21830 D50 1.15373 -0.00007 0.00000 -0.00033 -0.00033 1.15340 D51 -1.01004 -0.00002 0.00000 0.00006 0.00006 -1.00998 D52 -3.02282 -0.00005 0.00000 -0.00023 -0.00023 -3.02305 D53 1.03250 0.00012 0.00000 0.00272 0.00272 1.03522 D54 2.97541 0.00014 0.00000 0.00268 0.00268 2.97809 D55 -1.20023 0.00011 0.00000 0.00377 0.00377 -1.19646 D56 -1.07518 0.00005 0.00000 0.00234 0.00234 -1.07283 D57 0.86774 0.00007 0.00000 0.00230 0.00230 0.87003 D58 2.97528 0.00004 0.00000 0.00339 0.00339 2.97867 D59 -3.13422 0.00004 0.00000 0.00225 0.00225 -3.13197 D60 -1.19131 0.00005 0.00000 0.00221 0.00221 -1.18910 D61 0.91623 0.00003 0.00000 0.00330 0.00330 0.91953 D62 1.93697 0.00007 0.00000 0.00182 0.00182 1.93879 D63 -0.01144 0.00006 0.00000 0.00107 0.00107 -0.01037 D64 -2.68458 -0.00001 0.00000 0.00191 0.00191 -2.68267 D65 -1.20660 0.00002 0.00000 0.00035 0.00035 -1.20625 D66 3.12818 0.00001 0.00000 -0.00041 -0.00041 3.12777 D67 0.45504 -0.00006 0.00000 0.00043 0.00043 0.45548 D68 0.01689 -0.00003 0.00000 0.00006 0.00006 0.01696 D69 -3.12314 0.00002 0.00000 0.00123 0.00123 -3.12191 D70 0.00377 -0.00006 0.00000 -0.00274 -0.00274 0.00103 D71 -1.84902 -0.00007 0.00000 -0.00332 -0.00332 -1.85234 D72 1.79627 -0.00004 0.00000 -0.00316 -0.00316 1.79311 D73 1.85439 -0.00005 0.00000 -0.00112 -0.00112 1.85327 D74 0.00160 -0.00007 0.00000 -0.00170 -0.00170 -0.00010 D75 -2.63630 -0.00003 0.00000 -0.00154 -0.00154 -2.63783 D76 -1.78912 -0.00002 0.00000 -0.00211 -0.00211 -1.79123 D77 2.64127 -0.00004 0.00000 -0.00268 -0.00268 2.63859 D78 0.00338 0.00000 0.00000 -0.00252 -0.00252 0.00085 D79 -1.93972 -0.00002 0.00000 0.00121 0.00121 -1.93852 D80 1.20579 -0.00005 0.00000 0.00026 0.00026 1.20605 D81 0.00873 0.00006 0.00000 0.00180 0.00180 0.01053 D82 -3.12894 0.00003 0.00000 0.00085 0.00085 -3.12809 D83 2.68105 0.00003 0.00000 0.00097 0.00097 2.68202 D84 -0.45662 0.00000 0.00000 0.00002 0.00002 -0.45660 D85 -0.01589 -0.00002 0.00000 -0.00113 -0.00113 -0.01702 D86 3.12261 0.00001 0.00000 -0.00038 -0.00038 3.12223 Item Value Threshold Converged? Maximum Force 0.000765 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.006735 0.001800 NO RMS Displacement 0.001496 0.001200 NO Predicted change in Energy=-4.178303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381958 -0.890143 -1.122556 2 6 0 1.757211 0.540035 -0.940565 3 6 0 2.372285 0.947272 0.242734 4 6 0 1.999779 0.312979 1.430202 5 6 0 1.033978 -0.690565 1.364247 6 6 0 0.974312 -1.580672 0.171186 7 1 0 0.560215 -0.982754 -1.883851 8 1 0 1.881361 1.126034 -1.865836 9 1 0 3.007007 1.844719 0.266828 10 1 0 2.338294 0.704938 2.400078 11 1 0 0.579466 -1.090406 2.285391 12 1 0 -0.054624 -2.020562 0.064982 13 1 0 1.669138 -2.445885 0.363169 14 1 0 2.276468 -1.418552 -1.557199 15 6 0 -1.017018 0.791538 -1.424849 16 6 0 -0.163761 1.354370 -0.343453 17 6 0 -0.540702 0.713683 0.854759 18 6 0 -1.626682 -0.244298 0.512201 19 8 0 -1.877357 -0.179392 -0.873509 20 1 0 0.245295 2.363745 -0.430448 21 1 0 -0.475572 1.139929 1.858652 22 8 0 -2.311985 -1.031156 1.145350 23 8 0 -1.125085 0.985756 -2.625053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489746 0.000000 3 C 2.494165 1.394401 0.000000 4 C 2.888906 2.393936 1.396843 0.000000 5 C 2.518950 2.711015 2.394028 1.394355 0.000000 6 C 1.522096 2.519190 2.889628 2.494518 1.489713 7 H 1.124015 2.154408 3.395727 3.838518 3.295446 8 H 2.206091 1.102241 2.172332 3.396903 3.801516 9 H 3.471403 2.173013 1.099483 2.171215 3.394826 10 H 3.983442 3.394811 2.171178 1.099492 2.172928 11 H 3.506879 3.801606 3.396878 2.172125 1.102252 12 H 2.179877 3.294014 3.837906 3.395558 2.154538 13 H 2.170296 3.259325 3.467339 2.976443 2.118191 14 H 1.126179 2.118001 2.974234 3.464004 3.257084 15 C 2.945253 2.827389 3.780537 4.181076 3.765935 16 C 2.834447 2.170212 2.634554 2.985173 2.921058 17 C 3.190401 2.921258 2.985738 2.635478 2.170509 18 C 3.484461 3.765161 4.181410 3.782130 2.829178 19 O 3.345195 3.705692 4.535948 4.536706 3.707387 20 H 3.515509 2.423227 2.642661 3.278091 3.629293 21 H 4.056996 3.630538 3.280030 2.644765 2.423610 22 O 4.336877 4.835084 5.164424 4.525390 3.370369 23 O 3.473005 3.368056 4.522973 5.163575 4.835920 6 7 8 9 10 6 C 0.000000 7 H 2.179945 0.000000 8 H 3.506915 2.488522 0.000000 9 H 3.984256 4.313562 2.516315 0.000000 10 H 3.471659 4.935779 4.310931 2.509389 0.000000 11 H 2.205930 4.170676 4.882645 4.310744 2.515927 12 H 1.124051 2.291947 4.168592 4.935051 4.313593 13 H 1.126159 2.901648 4.215698 4.495381 3.811096 14 H 2.170071 1.800596 2.593508 3.809160 4.491445 15 C 3.484265 2.417945 2.950755 4.490405 5.088780 16 C 3.189755 2.891214 2.559748 3.265985 3.769483 17 C 2.833126 3.404395 3.665796 3.769768 3.267523 18 C 2.944037 3.326996 4.454126 5.088740 4.492902 19 O 3.344695 2.758249 4.100831 5.408734 5.410187 20 H 4.056089 3.662051 2.503793 2.895279 3.891550 21 H 3.514452 4.425491 4.407623 3.893455 2.898310 22 O 3.471413 4.174677 5.595075 6.110167 5.119908 23 O 4.337392 2.695301 3.103999 5.116149 6.109484 11 12 13 14 15 11 H 0.000000 12 H 2.489474 0.000000 13 H 2.592228 1.800325 0.000000 14 H 4.213430 2.903081 2.260990 0.000000 15 C 4.456047 3.324711 4.570924 3.968509 0.000000 16 C 3.666079 3.401309 4.277941 3.888058 1.488033 17 C 2.560512 2.887234 3.886891 4.277899 2.330140 18 C 2.954182 2.413812 3.966312 4.571200 2.279651 19 O 4.104214 2.755545 4.386798 4.388304 1.409562 20 H 4.406656 4.422393 5.078356 4.438582 2.248133 21 H 2.503918 3.658300 4.437827 5.078148 3.346030 22 O 3.108648 2.691059 4.296814 5.339265 3.406622 23 O 5.597178 4.173742 5.339786 4.300183 1.220610 16 17 18 19 20 16 C 0.000000 17 C 1.410063 0.000000 18 C 2.329811 1.488095 0.000000 19 O 2.360041 2.360326 1.409695 0.000000 20 H 1.092581 2.234336 3.345859 3.342080 0.000000 21 H 2.234385 1.092579 2.248126 3.342201 2.693948 22 O 3.538663 2.503268 1.220518 2.233874 4.533009 23 O 2.503142 3.539014 3.406903 2.234142 2.931397 21 22 23 21 H 0.000000 22 O 2.931693 0.000000 23 O 4.533128 4.437634 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966035 0.759661 1.439644 2 6 0 -1.369824 1.355354 0.135249 3 6 0 -2.306128 0.699311 -0.663060 4 6 0 -2.306915 -0.697532 -0.663784 5 6 0 -1.371138 -1.355660 0.133344 6 6 0 -0.965167 -0.762434 1.438148 7 1 0 0.044162 1.144922 1.747029 8 1 0 -1.210055 2.441103 0.032504 9 1 0 -2.913974 1.256336 -1.390459 10 1 0 -2.915849 -1.253052 -1.391437 11 1 0 -1.213117 -2.441540 0.029159 12 1 0 0.046227 -1.147019 1.742561 13 1 0 -1.690834 -1.133226 2.215422 14 1 0 -1.694246 1.127762 2.215845 15 6 0 1.424513 1.140050 -0.238182 16 6 0 0.291976 0.704951 -1.099746 17 6 0 0.292196 -0.705112 -1.100032 18 6 0 1.425150 -1.139600 -0.238602 19 8 0 2.076449 0.000395 0.274682 20 1 0 -0.066725 1.346961 -1.907762 21 1 0 -0.065592 -1.346986 -1.908557 22 8 0 1.886757 -2.218339 0.097409 23 8 0 1.885324 2.219295 0.097637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200514 0.8810006 0.6754951 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5718435671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000361 0.000141 -0.000222 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194397236E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004718 -0.000027263 -0.000018295 2 6 0.000054577 0.000009606 0.000056384 3 6 -0.000038659 -0.000043841 0.000044038 4 6 0.000018919 0.000028915 -0.000061097 5 6 -0.000002138 -0.000006225 0.000035392 6 6 0.000006257 -0.000003606 -0.000041167 7 1 -0.000008856 0.000000220 0.000012677 8 1 0.000015203 -0.000001802 -0.000003103 9 1 0.000004978 -0.000007680 0.000000009 10 1 -0.000005262 0.000000248 -0.000004112 11 1 -0.000008872 0.000007454 0.000003433 12 1 0.000022821 -0.000009356 0.000007159 13 1 0.000014329 0.000009952 0.000001230 14 1 -0.000008573 0.000008208 -0.000025317 15 6 -0.000064510 0.000022445 -0.000172089 16 6 0.000120472 0.000100610 0.000015159 17 6 0.000004716 0.000049365 0.000032837 18 6 -0.000048576 -0.000045477 -0.000032574 19 8 -0.000067455 -0.000016448 -0.000031265 20 1 -0.000017124 0.000017844 0.000006264 21 1 0.000016472 -0.000003103 -0.000001028 22 8 -0.000015770 -0.000024145 0.000031303 23 8 0.000011770 -0.000065924 0.000144165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172089 RMS 0.000042591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153286 RMS 0.000022234 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06519 -0.00245 0.00419 0.00779 0.00830 Eigenvalues --- 0.01101 0.01249 0.01360 0.01863 0.01889 Eigenvalues --- 0.02460 0.02537 0.02776 0.03107 0.03310 Eigenvalues --- 0.03510 0.03554 0.03757 0.03866 0.04006 Eigenvalues --- 0.04191 0.04410 0.04634 0.05309 0.05855 Eigenvalues --- 0.06042 0.06262 0.06758 0.07268 0.08392 Eigenvalues --- 0.09194 0.10596 0.10727 0.11248 0.12792 Eigenvalues --- 0.13807 0.14597 0.16011 0.16732 0.24332 Eigenvalues --- 0.29581 0.31957 0.32443 0.36039 0.36368 Eigenvalues --- 0.38012 0.39738 0.39914 0.40248 0.40450 Eigenvalues --- 0.40573 0.40609 0.40964 0.41356 0.41740 Eigenvalues --- 0.45689 0.46052 0.50296 0.53433 0.62880 Eigenvalues --- 0.68986 0.97939 0.99658 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D38 D77 1 -0.56995 -0.55019 0.14490 0.13671 -0.13481 D44 R20 D75 D64 D19 1 -0.12990 0.12906 0.12401 0.12129 -0.11971 RFO step: Lambda0=6.240636258D-09 Lambda=-2.45492752D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08962394 RMS(Int)= 0.00287827 Iteration 2 RMS(Cart)= 0.00383309 RMS(Int)= 0.00071536 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00071534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 0.00002 0.00000 -0.00046 -0.00047 2.81474 R2 2.87634 -0.00001 0.00000 -0.00206 -0.00206 2.87428 R3 2.12408 0.00000 0.00000 -0.00093 -0.00093 2.12315 R4 2.12817 0.00000 0.00000 0.00001 0.00001 2.12818 R5 2.63504 -0.00002 0.00000 -0.00214 -0.00182 2.63321 R6 2.08293 0.00000 0.00000 -0.00001 -0.00001 2.08292 R7 4.10111 0.00004 0.00000 0.01002 0.00981 4.11092 R8 2.63965 -0.00006 0.00000 -0.00655 -0.00593 2.63371 R9 2.07772 0.00000 0.00000 -0.00021 -0.00021 2.07751 R10 2.63495 0.00000 0.00000 0.00177 0.00204 2.63699 R11 2.07774 -0.00001 0.00000 0.00011 0.00011 2.07785 R12 2.81515 0.00003 0.00000 0.00543 0.00544 2.82059 R13 2.08295 0.00000 0.00000 0.00041 0.00041 2.08336 R14 4.10167 0.00003 0.00000 -0.00879 -0.00895 4.09272 R15 2.12415 -0.00002 0.00000 -0.00009 -0.00009 2.12406 R16 2.12813 0.00000 0.00000 -0.00067 -0.00067 2.12746 R17 2.81198 0.00011 0.00000 0.01563 0.01562 2.82759 R18 2.66369 0.00004 0.00000 0.00727 0.00749 2.67117 R19 2.30662 -0.00015 0.00000 -0.00858 -0.00858 2.29804 R20 2.66463 0.00003 0.00000 0.00416 0.00332 2.66795 R21 2.06468 0.00001 0.00000 0.00034 0.00034 2.06502 R22 2.81209 0.00010 0.00000 0.00883 0.00870 2.82079 R23 2.06467 0.00000 0.00000 -0.00055 -0.00055 2.06412 R24 2.66394 0.00002 0.00000 -0.00341 -0.00326 2.66068 R25 2.30644 0.00004 0.00000 0.00161 0.00161 2.30805 A1 1.98139 -0.00001 0.00000 -0.00531 -0.00735 1.97405 A2 1.92409 0.00001 0.00000 0.00642 0.00709 1.93119 A3 1.87289 -0.00001 0.00000 -0.00583 -0.00526 1.86763 A4 1.92038 0.00000 0.00000 -0.00357 -0.00321 1.91717 A5 1.90488 0.00001 0.00000 0.00416 0.00500 1.90988 A6 1.85524 0.00000 0.00000 0.00477 0.00447 1.85971 A7 2.08881 0.00000 0.00000 -0.01001 -0.01038 2.07843 A8 2.02218 -0.00001 0.00000 0.00232 0.00256 2.02474 A9 1.74252 0.00002 0.00000 -0.00348 -0.00423 1.73829 A10 2.10297 0.00001 0.00000 0.00169 0.00181 2.10478 A11 1.61818 -0.00001 0.00000 0.01864 0.01817 1.63635 A12 1.70235 0.00000 0.00000 -0.00041 0.00052 1.70287 A13 2.06140 0.00001 0.00000 -0.00047 -0.00111 2.06029 A14 2.10787 0.00000 0.00000 0.00206 0.00231 2.11018 A15 2.10130 -0.00001 0.00000 0.00130 0.00147 2.10277 A16 2.06158 0.00001 0.00000 0.00330 0.00263 2.06421 A17 2.10123 0.00000 0.00000 0.00033 0.00060 2.10183 A18 2.10779 -0.00001 0.00000 -0.00390 -0.00356 2.10423 A19 2.08939 -0.00002 0.00000 0.00575 0.00534 2.09473 A20 2.10268 0.00001 0.00000 -0.00437 -0.00404 2.09864 A21 1.61879 -0.00001 0.00000 -0.01462 -0.01507 1.60373 A22 2.02197 0.00001 0.00000 -0.00267 -0.00247 2.01950 A23 1.74114 0.00002 0.00000 0.00269 0.00193 1.74307 A24 1.70288 -0.00001 0.00000 0.01565 0.01657 1.71945 A25 1.98114 0.00000 0.00000 0.00516 0.00332 1.98446 A26 1.92025 0.00000 0.00000 -0.00524 -0.00499 1.91527 A27 1.90520 0.00000 0.00000 0.00233 0.00311 1.90831 A28 1.92427 0.00000 0.00000 -0.00452 -0.00394 1.92033 A29 1.87320 0.00000 0.00000 0.00754 0.00805 1.88125 A30 1.85482 0.00000 0.00000 -0.00557 -0.00583 1.84899 A31 1.90315 0.00003 0.00000 0.00595 0.00563 1.90878 A32 2.35345 0.00002 0.00000 0.00503 0.00519 2.35864 A33 2.02658 -0.00005 0.00000 -0.01100 -0.01084 2.01575 A34 1.73724 0.00003 0.00000 0.04273 0.04419 1.78143 A35 1.87542 -0.00001 0.00000 0.01107 0.00811 1.88352 A36 1.56415 0.00000 0.00000 -0.02559 -0.02428 1.53987 A37 1.86753 -0.00004 0.00000 -0.01154 -0.01181 1.85572 A38 2.10163 0.00002 0.00000 -0.00335 -0.00346 2.09817 A39 2.19877 0.00001 0.00000 0.00356 0.00381 2.20258 A40 1.87495 -0.00001 0.00000 -0.01217 -0.01508 1.85987 A41 1.73857 0.00001 0.00000 -0.01879 -0.01727 1.72130 A42 1.56427 0.00000 0.00000 0.01288 0.01395 1.57822 A43 1.86709 0.00001 0.00000 0.00737 0.00721 1.87430 A44 2.19887 0.00000 0.00000 -0.00719 -0.00692 2.19195 A45 2.10153 -0.00001 0.00000 0.00789 0.00782 2.10935 A46 1.90330 0.00001 0.00000 -0.00012 -0.00069 1.90262 A47 2.35374 -0.00002 0.00000 -0.00786 -0.00760 2.34614 A48 2.02614 0.00001 0.00000 0.00796 0.00823 2.03437 A49 1.88354 -0.00001 0.00000 -0.00193 -0.00213 1.88141 D1 0.57544 0.00000 0.00000 0.08568 0.08566 0.66110 D2 -2.95511 -0.00001 0.00000 0.07009 0.07049 -2.88461 D3 -1.15015 -0.00001 0.00000 0.06842 0.06955 -1.08060 D4 2.73904 -0.00001 0.00000 0.08204 0.08147 2.82051 D5 -0.79151 -0.00001 0.00000 0.06644 0.06630 -0.72521 D6 1.01345 -0.00001 0.00000 0.06477 0.06536 1.07880 D7 -1.53084 -0.00001 0.00000 0.08779 0.08752 -1.44332 D8 1.22180 -0.00001 0.00000 0.07219 0.07235 1.29415 D9 3.02675 -0.00001 0.00000 0.07052 0.07141 3.09816 D10 -0.00216 0.00001 0.00000 -0.11200 -0.11192 -0.11409 D11 2.16340 0.00001 0.00000 -0.11819 -0.11850 2.04490 D12 -2.09077 0.00001 0.00000 -0.12653 -0.12656 -2.21733 D13 -2.16778 0.00001 0.00000 -0.11379 -0.11339 -2.28117 D14 -0.00222 0.00001 0.00000 -0.11998 -0.11998 -0.12219 D15 2.02681 0.00001 0.00000 -0.12832 -0.12803 1.89877 D16 2.08599 0.00000 0.00000 -0.11992 -0.11985 1.96614 D17 -2.03163 0.00000 0.00000 -0.12611 -0.12643 -2.15806 D18 -0.00261 0.00000 0.00000 -0.13445 -0.13449 -0.13710 D19 -0.59984 -0.00001 0.00000 -0.01435 -0.01425 -0.61408 D20 2.71106 -0.00001 0.00000 -0.03369 -0.03320 2.67786 D21 2.94892 0.00000 0.00000 0.00201 0.00164 2.95055 D22 -0.02337 0.00000 0.00000 -0.01734 -0.01731 -0.04069 D23 1.19681 0.00001 0.00000 -0.00909 -0.01038 1.18642 D24 -1.77548 0.00001 0.00000 -0.02844 -0.02934 -1.80482 D25 -0.87258 0.00003 0.00000 0.09200 0.09152 -0.78107 D26 1.07037 0.00000 0.00000 0.09999 0.09968 1.17005 D27 -2.98117 0.00001 0.00000 0.09637 0.09613 -2.88504 D28 -2.98011 0.00003 0.00000 0.09855 0.09867 -2.88144 D29 -1.03716 0.00000 0.00000 0.10654 0.10683 -0.93033 D30 1.19448 0.00001 0.00000 0.10291 0.10329 1.29777 D31 1.18697 0.00002 0.00000 0.09347 0.09330 1.28027 D32 3.12992 -0.00001 0.00000 0.10145 0.10146 -3.05180 D33 -0.92162 0.00000 0.00000 0.09783 0.09792 -0.82370 D34 -0.00042 0.00000 0.00000 -0.02388 -0.02387 -0.02429 D35 -2.97354 0.00000 0.00000 -0.02171 -0.02132 -2.99486 D36 2.97253 0.00001 0.00000 -0.00453 -0.00492 2.96761 D37 -0.00059 0.00000 0.00000 -0.00236 -0.00237 -0.00296 D38 0.59947 0.00000 0.00000 -0.01198 -0.01204 0.58743 D39 -2.94909 0.00000 0.00000 -0.01618 -0.01585 -2.96494 D40 -1.19603 -0.00002 0.00000 -0.00742 -0.00620 -1.20223 D41 -2.71126 0.00001 0.00000 -0.01372 -0.01417 -2.72543 D42 0.02337 0.00000 0.00000 -0.01793 -0.01799 0.00539 D43 1.77643 -0.00001 0.00000 -0.00917 -0.00833 1.76810 D44 -0.57223 0.00000 0.00000 0.08440 0.08435 -0.48788 D45 -2.73561 -0.00001 0.00000 0.09098 0.09151 -2.64411 D46 1.53450 -0.00001 0.00000 0.09574 0.09601 1.63052 D47 2.95815 0.00000 0.00000 0.08893 0.08846 3.04661 D48 0.79477 0.00000 0.00000 0.09550 0.09562 0.89039 D49 -1.21830 0.00000 0.00000 0.10026 0.10012 -1.11817 D50 1.15340 0.00000 0.00000 0.07028 0.06910 1.22250 D51 -1.00998 -0.00001 0.00000 0.07685 0.07626 -0.93373 D52 -3.02305 -0.00001 0.00000 0.08161 0.08076 -2.94229 D53 1.03522 -0.00001 0.00000 0.10220 0.10189 1.13711 D54 2.97809 0.00000 0.00000 0.09897 0.09859 3.07667 D55 -1.19646 0.00000 0.00000 0.10774 0.10749 -1.08898 D56 -1.07283 0.00000 0.00000 0.09921 0.09952 -0.97332 D57 0.87003 0.00002 0.00000 0.09598 0.09622 0.96625 D58 2.97867 0.00001 0.00000 0.10476 0.10511 3.08378 D59 -3.13197 -0.00001 0.00000 0.09719 0.09712 -3.03485 D60 -1.18910 0.00001 0.00000 0.09396 0.09382 -1.09529 D61 0.91953 0.00000 0.00000 0.10273 0.10271 1.02225 D62 1.93879 0.00000 0.00000 0.06005 0.05772 1.99651 D63 -0.01037 0.00000 0.00000 0.03457 0.03497 0.02460 D64 -2.68267 0.00002 0.00000 0.05494 0.05483 -2.62784 D65 -1.20625 0.00000 0.00000 0.05535 0.05340 -1.15285 D66 3.12777 0.00001 0.00000 0.02988 0.03066 -3.12476 D67 0.45548 0.00002 0.00000 0.05024 0.05051 0.50599 D68 0.01696 -0.00001 0.00000 -0.00240 -0.00323 0.01373 D69 -3.12191 -0.00001 0.00000 0.00128 0.00012 -3.12179 D70 0.00103 0.00000 0.00000 -0.12152 -0.12130 -0.12028 D71 -1.85234 -0.00001 0.00000 -0.09847 -0.09871 -1.95105 D72 1.79311 -0.00001 0.00000 -0.11783 -0.11835 1.67476 D73 1.85327 0.00002 0.00000 -0.07371 -0.07315 1.78012 D74 -0.00010 0.00000 0.00000 -0.05065 -0.05056 -0.05065 D75 -2.63783 0.00000 0.00000 -0.07001 -0.07019 -2.70803 D76 -1.79123 0.00001 0.00000 -0.09830 -0.09749 -1.88872 D77 2.63859 -0.00001 0.00000 -0.07525 -0.07490 2.56369 D78 0.00085 -0.00001 0.00000 -0.09461 -0.09454 -0.09369 D79 -1.93852 0.00000 0.00000 0.06952 0.07195 -1.86656 D80 1.20605 0.00000 0.00000 0.07967 0.08155 1.28760 D81 0.01053 -0.00001 0.00000 0.05107 0.05088 0.06141 D82 -3.12809 0.00000 0.00000 0.06122 0.06048 -3.06761 D83 2.68202 0.00000 0.00000 0.06391 0.06429 2.74631 D84 -0.45660 0.00000 0.00000 0.07406 0.07389 -0.38271 D85 -0.01702 0.00001 0.00000 -0.02922 -0.02836 -0.04537 D86 3.12223 0.00001 0.00000 -0.03725 -0.03605 3.08618 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.415968 0.001800 NO RMS Displacement 0.089638 0.001200 NO Predicted change in Energy=-6.950812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464078 -0.856119 -1.153925 2 6 0 1.793890 0.578650 -0.927526 3 6 0 2.375522 0.957495 0.280715 4 6 0 1.983853 0.283839 1.436218 5 6 0 1.011295 -0.710536 1.324017 6 6 0 0.942998 -1.552825 0.093684 7 1 0 0.721292 -0.964779 -1.989845 8 1 0 1.931922 1.191602 -1.833150 9 1 0 3.012391 1.851290 0.345073 10 1 0 2.310154 0.637772 2.424787 11 1 0 0.556867 -1.147387 2.228503 12 1 0 -0.112551 -1.898976 -0.077728 13 1 0 1.547296 -2.484147 0.280490 14 1 0 2.410092 -1.361317 -1.497610 15 6 0 -1.051636 0.674767 -1.403071 16 6 0 -0.175366 1.320896 -0.376633 17 6 0 -0.525504 0.744418 0.863652 18 6 0 -1.657181 -0.196564 0.614624 19 8 0 -1.921847 -0.240062 -0.767562 20 1 0 0.200187 2.334972 -0.533903 21 1 0 -0.389140 1.210156 1.842215 22 8 0 -2.366870 -0.888169 1.328600 23 8 0 -1.177764 0.765635 -2.609167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489495 0.000000 3 C 2.485583 1.393437 0.000000 4 C 2.877240 2.389620 1.393702 0.000000 5 C 2.523174 2.709964 2.394144 1.395435 0.000000 6 C 1.521004 2.511986 2.896345 2.501822 1.492593 7 H 1.123521 2.158972 3.403977 3.858887 3.336229 8 H 2.207575 1.102233 2.172559 3.393449 3.799130 9 H 3.460395 2.173446 1.099369 2.169191 3.394948 10 H 3.969224 3.392348 2.168765 1.099550 2.171788 11 H 3.514070 3.803938 3.395867 2.170809 1.102469 12 H 2.175203 3.239645 3.805051 3.384024 2.154138 13 H 2.171393 3.301642 3.539896 3.031177 2.126486 14 H 1.126182 2.113806 2.922418 3.390511 3.215856 15 C 2.955420 2.886590 3.828902 4.174755 3.689412 16 C 2.833965 2.175403 2.659173 3.004021 2.902946 17 C 3.254347 2.935197 2.966676 2.614734 2.165774 18 C 3.647607 3.858636 4.207854 3.763366 2.808588 19 O 3.463133 3.808225 4.582620 4.515042 3.633094 20 H 3.487823 2.404057 2.700579 3.357080 3.658535 21 H 4.084209 3.582720 3.185197 2.579533 2.432860 22 O 4.565098 4.955157 5.195654 4.507103 3.382835 23 O 3.424492 3.419592 4.584111 5.156849 4.737193 6 7 8 9 10 6 C 0.000000 7 H 2.176245 0.000000 8 H 3.496075 2.477934 0.000000 9 H 3.991689 4.316389 2.519376 0.000000 10 H 3.478775 4.957986 4.310431 2.508181 0.000000 11 H 2.207018 4.225499 4.884534 4.309173 2.509848 12 H 1.124004 2.285653 4.100371 4.899849 4.308964 13 H 1.125804 2.853977 4.257528 4.576755 3.863463 14 H 2.172845 1.803214 2.618899 3.752211 4.403583 15 C 3.343802 2.485094 3.058383 4.577831 5.094654 16 C 3.119328 2.937815 2.564921 3.311189 3.806892 17 C 2.833138 3.552224 3.675820 3.743099 3.238745 18 C 2.978548 3.609785 4.560730 5.106003 4.439882 19 O 3.266868 3.000896 4.246960 5.473428 5.373222 20 H 4.007567 3.644128 2.448314 2.985806 4.010772 21 H 3.530724 4.544016 4.346951 3.771327 2.820142 22 O 3.594720 4.533728 5.727279 6.116242 5.040305 23 O 4.144670 2.642784 3.233234 5.240571 6.125571 11 12 13 14 15 11 H 0.000000 12 H 2.516288 0.000000 13 H 2.561763 1.796062 0.000000 14 H 4.167028 2.944293 2.273060 0.000000 15 C 4.369881 3.043447 4.423525 4.017230 0.000000 16 C 3.662693 3.234326 4.228207 3.890431 1.496298 17 C 2.571628 2.836240 3.880749 4.315947 2.328025 18 C 2.900117 2.400717 3.951374 4.728730 2.279692 19 O 3.992952 2.549788 4.262545 4.533859 1.413524 20 H 4.459252 4.269919 5.069699 4.413045 2.253618 21 H 2.569466 3.664612 4.453835 5.059902 3.355209 22 O 3.070059 2.842788 4.355041 5.570520 3.410958 23 O 5.483762 3.826619 5.131974 4.316503 1.216072 16 17 18 19 20 16 C 0.000000 17 C 1.411818 0.000000 18 C 2.341164 1.492700 0.000000 19 O 2.374786 2.362167 1.407970 0.000000 20 H 1.092759 2.238224 3.343292 3.344910 0.000000 21 H 2.231872 1.092287 2.256937 3.356077 2.694152 22 O 3.548306 2.504426 1.221367 2.238746 4.521873 23 O 2.509447 3.533605 3.398307 2.226340 2.944196 21 22 23 21 H 0.000000 22 O 2.928853 0.000000 23 O 4.542502 4.433401 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124703 0.895806 1.341184 2 6 0 -1.537954 1.263989 -0.041661 3 6 0 -2.374887 0.404142 -0.750090 4 6 0 -2.218628 -0.967498 -0.558800 5 6 0 -1.215222 -1.403981 0.307167 6 6 0 -0.861018 -0.592743 1.508944 7 1 0 -0.217859 1.481308 1.652825 8 1 0 -1.497986 2.337507 -0.288400 9 1 0 -3.037268 0.785062 -1.540511 10 1 0 -2.758636 -1.683528 -1.194963 11 1 0 -0.951238 -2.473210 0.357149 12 1 0 0.216674 -0.758962 1.781593 13 1 0 -1.463126 -0.982537 2.376677 14 1 0 -1.960147 1.208068 2.028798 15 6 0 1.339358 1.196223 -0.262767 16 6 0 0.245467 0.653835 -1.127710 17 6 0 0.340186 -0.752763 -1.051950 18 6 0 1.526555 -1.075044 -0.205300 19 8 0 2.081016 0.123627 0.282698 20 1 0 -0.118069 1.231145 -1.981336 21 1 0 -0.015548 -1.455516 -1.808709 22 8 0 2.088052 -2.109296 0.121477 23 8 0 1.716966 2.308027 0.053672 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2249695 0.8724328 0.6705299 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0826554065 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998455 0.039575 0.000990 -0.038982 Ang= 6.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496022094231E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672826 0.000413802 0.000459586 2 6 -0.001672031 -0.000134684 -0.002347413 3 6 0.001657841 0.001665559 -0.000902680 4 6 -0.000545574 -0.001668792 0.002402124 5 6 0.000616370 -0.000935396 -0.001378890 6 6 -0.000214004 -0.000407524 0.001842545 7 1 -0.000070049 0.000678881 -0.000072288 8 1 0.000051465 -0.000093389 0.000206994 9 1 -0.000414118 0.000431233 0.000013762 10 1 0.000108672 -0.000004494 0.000177658 11 1 -0.000645021 0.000375785 -0.000271728 12 1 -0.000328688 -0.000327735 0.000214999 13 1 0.000579611 0.000563766 0.000229402 14 1 -0.000220200 -0.000414857 -0.000125330 15 6 0.001996294 0.000626927 0.010789413 16 6 -0.004410221 -0.005300804 -0.002056474 17 6 -0.000881376 -0.001070311 -0.001756266 18 6 0.002688737 0.001467710 0.001284238 19 8 0.002100948 0.002451111 0.001831058 20 1 0.000121112 -0.000564575 0.000048732 21 1 -0.001501331 0.000083741 0.000251404 22 8 0.001597794 0.000738386 -0.001902324 23 8 0.000056593 0.001425657 -0.008938522 ------------------------------------------------------------------- Cartesian Forces: Max 0.010789413 RMS 0.002178837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008965848 RMS 0.001099024 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 19 20 23 24 27 28 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06553 0.00183 0.00396 0.00813 0.00879 Eigenvalues --- 0.00978 0.01221 0.01353 0.01805 0.01880 Eigenvalues --- 0.02525 0.02592 0.02798 0.03131 0.03307 Eigenvalues --- 0.03473 0.03601 0.03772 0.03857 0.03985 Eigenvalues --- 0.04225 0.04373 0.04653 0.05302 0.05873 Eigenvalues --- 0.06076 0.06312 0.06792 0.07274 0.08402 Eigenvalues --- 0.09284 0.10626 0.10746 0.11292 0.12930 Eigenvalues --- 0.13827 0.14595 0.16021 0.16877 0.24356 Eigenvalues --- 0.29603 0.32045 0.32696 0.36258 0.36420 Eigenvalues --- 0.38246 0.39810 0.39944 0.40254 0.40459 Eigenvalues --- 0.40578 0.40644 0.40980 0.41373 0.41772 Eigenvalues --- 0.45739 0.46085 0.50367 0.53610 0.63079 Eigenvalues --- 0.69238 0.98239 0.99836 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D77 D38 1 -0.56686 -0.55354 0.13944 -0.13771 0.13142 R20 D44 D75 D19 R5 1 0.12880 -0.12676 0.12395 -0.12205 0.12061 RFO step: Lambda0=1.491374225D-06 Lambda=-1.20841894D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05724791 RMS(Int)= 0.00115739 Iteration 2 RMS(Cart)= 0.00154535 RMS(Int)= 0.00027572 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00027572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81474 -0.00006 0.00000 0.00070 0.00071 2.81545 R2 2.87428 0.00084 0.00000 0.00207 0.00211 2.87639 R3 2.12315 0.00003 0.00000 0.00035 0.00035 2.12350 R4 2.12818 0.00004 0.00000 0.00026 0.00026 2.12844 R5 2.63321 0.00135 0.00000 0.00257 0.00266 2.63587 R6 2.08292 -0.00022 0.00000 -0.00021 -0.00021 2.08271 R7 4.11092 -0.00120 0.00000 -0.01757 -0.01767 4.09325 R8 2.63371 0.00227 0.00000 0.00535 0.00559 2.63930 R9 2.07751 0.00011 0.00000 0.00003 0.00003 2.07754 R10 2.63699 -0.00019 0.00000 -0.00230 -0.00216 2.63483 R11 2.07785 0.00019 0.00000 -0.00001 -0.00001 2.07784 R12 2.82059 -0.00144 0.00000 -0.00561 -0.00560 2.81499 R13 2.08336 -0.00011 0.00000 -0.00027 -0.00027 2.08309 R14 4.09272 -0.00009 0.00000 0.01715 0.01708 4.10980 R15 2.12406 0.00038 0.00000 0.00043 0.00043 2.12449 R16 2.12746 -0.00012 0.00000 0.00021 0.00021 2.12767 R17 2.82759 -0.00554 0.00000 -0.01470 -0.01470 2.81289 R18 2.67117 -0.00219 0.00000 -0.00820 -0.00808 2.66309 R19 2.29804 0.00897 0.00000 0.00906 0.00906 2.30711 R20 2.66795 -0.00111 0.00000 -0.00238 -0.00277 2.66518 R21 2.06502 -0.00049 0.00000 0.00015 0.00015 2.06516 R22 2.82079 -0.00530 0.00000 -0.01039 -0.01046 2.81033 R23 2.06412 0.00007 0.00000 0.00019 0.00019 2.06431 R24 2.66068 -0.00147 0.00000 0.00335 0.00343 2.66410 R25 2.30805 -0.00246 0.00000 -0.00182 -0.00182 2.30623 A1 1.97405 0.00011 0.00000 0.00687 0.00618 1.98022 A2 1.93119 -0.00050 0.00000 -0.00568 -0.00546 1.92573 A3 1.86763 0.00029 0.00000 0.00203 0.00223 1.86986 A4 1.91717 0.00040 0.00000 0.00406 0.00417 1.92134 A5 1.90988 -0.00034 0.00000 -0.00563 -0.00533 1.90455 A6 1.85971 0.00002 0.00000 -0.00234 -0.00245 1.85727 A7 2.07843 -0.00011 0.00000 0.00522 0.00508 2.08351 A8 2.02474 0.00048 0.00000 -0.00017 -0.00007 2.02467 A9 1.73829 -0.00062 0.00000 0.00546 0.00516 1.74345 A10 2.10478 -0.00029 0.00000 -0.00257 -0.00251 2.10227 A11 1.63635 0.00031 0.00000 -0.00961 -0.00977 1.62658 A12 1.70287 0.00005 0.00000 -0.00167 -0.00133 1.70153 A13 2.06029 -0.00038 0.00000 0.00089 0.00062 2.06091 A14 2.11018 0.00006 0.00000 -0.00175 -0.00166 2.10852 A15 2.10277 0.00028 0.00000 -0.00095 -0.00088 2.10190 A16 2.06421 -0.00039 0.00000 -0.00170 -0.00191 2.06231 A17 2.10183 0.00017 0.00000 -0.00078 -0.00070 2.10112 A18 2.10423 0.00019 0.00000 0.00254 0.00264 2.10687 A19 2.09473 0.00072 0.00000 -0.00048 -0.00063 2.09410 A20 2.09864 -0.00023 0.00000 0.00354 0.00362 2.10227 A21 1.60373 0.00012 0.00000 0.00579 0.00561 1.60933 A22 2.01950 -0.00036 0.00000 0.00076 0.00082 2.02031 A23 1.74307 -0.00067 0.00000 -0.00246 -0.00273 1.74033 A24 1.71945 0.00025 0.00000 -0.01313 -0.01279 1.70666 A25 1.98446 0.00019 0.00000 -0.00187 -0.00254 1.98192 A26 1.91527 -0.00007 0.00000 0.00328 0.00340 1.91866 A27 1.90831 0.00014 0.00000 -0.00212 -0.00185 1.90646 A28 1.92033 -0.00022 0.00000 0.00145 0.00165 1.92199 A29 1.88125 -0.00023 0.00000 -0.00492 -0.00472 1.87653 A30 1.84899 0.00019 0.00000 0.00444 0.00434 1.85334 A31 1.90878 -0.00129 0.00000 -0.00487 -0.00504 1.90374 A32 2.35864 -0.00078 0.00000 -0.00548 -0.00540 2.35323 A33 2.01575 0.00207 0.00000 0.01039 0.01047 2.02621 A34 1.78143 -0.00093 0.00000 -0.02912 -0.02851 1.75291 A35 1.88352 0.00014 0.00000 -0.00249 -0.00359 1.87993 A36 1.53987 0.00023 0.00000 0.01721 0.01771 1.55758 A37 1.85572 0.00141 0.00000 0.00999 0.00989 1.86560 A38 2.09817 -0.00085 0.00000 0.00032 0.00033 2.09849 A39 2.20258 -0.00040 0.00000 -0.00498 -0.00489 2.19770 A40 1.85987 0.00049 0.00000 0.01085 0.00974 1.86962 A41 1.72130 -0.00069 0.00000 0.00588 0.00651 1.72780 A42 1.57822 0.00017 0.00000 -0.00865 -0.00829 1.56993 A43 1.87430 -0.00048 0.00000 -0.00532 -0.00544 1.86886 A44 2.19195 0.00051 0.00000 0.00703 0.00719 2.19913 A45 2.10935 -0.00005 0.00000 -0.00523 -0.00523 2.10412 A46 1.90262 -0.00041 0.00000 0.00016 -0.00012 1.90249 A47 2.34614 0.00079 0.00000 0.00803 0.00816 2.35430 A48 2.03437 -0.00038 0.00000 -0.00812 -0.00799 2.02638 A49 1.88141 0.00078 0.00000 0.00251 0.00239 1.88379 D1 0.66110 -0.00027 0.00000 -0.05136 -0.05135 0.60975 D2 -2.88461 -0.00010 0.00000 -0.04569 -0.04553 -2.93015 D3 -1.08060 -0.00024 0.00000 -0.04471 -0.04429 -1.12489 D4 2.82051 -0.00004 0.00000 -0.04530 -0.04550 2.77501 D5 -0.72521 0.00013 0.00000 -0.03963 -0.03968 -0.76488 D6 1.07880 -0.00001 0.00000 -0.03865 -0.03843 1.04037 D7 -1.44332 -0.00011 0.00000 -0.04989 -0.04999 -1.49331 D8 1.29415 0.00006 0.00000 -0.04423 -0.04417 1.24998 D9 3.09816 -0.00008 0.00000 -0.04324 -0.04293 3.05523 D10 -0.11409 0.00005 0.00000 0.06621 0.06625 -0.04783 D11 2.04490 -0.00015 0.00000 0.06928 0.06918 2.11407 D12 -2.21733 0.00011 0.00000 0.07526 0.07527 -2.14206 D13 -2.28117 0.00031 0.00000 0.06556 0.06570 -2.21548 D14 -0.12219 0.00012 0.00000 0.06863 0.06862 -0.05357 D15 1.89877 0.00038 0.00000 0.07461 0.07471 1.97348 D16 1.96614 0.00025 0.00000 0.06933 0.06936 2.03550 D17 -2.15806 0.00005 0.00000 0.07239 0.07228 -2.08578 D18 -0.13710 0.00032 0.00000 0.07838 0.07837 -0.05873 D19 -0.61408 0.00033 0.00000 0.00779 0.00782 -0.60627 D20 2.67786 0.00059 0.00000 0.02144 0.02162 2.69948 D21 2.95055 -0.00003 0.00000 0.00118 0.00105 2.95161 D22 -0.04069 0.00023 0.00000 0.01483 0.01486 -0.02583 D23 1.18642 -0.00023 0.00000 0.00953 0.00904 1.19546 D24 -1.80482 0.00004 0.00000 0.02318 0.02284 -1.78197 D25 -0.78107 -0.00126 0.00000 -0.05935 -0.05950 -0.84057 D26 1.17005 -0.00004 0.00000 -0.06177 -0.06193 1.10812 D27 -2.88504 -0.00035 0.00000 -0.06101 -0.06107 -2.94611 D28 -2.88144 -0.00111 0.00000 -0.06342 -0.06331 -2.94476 D29 -0.93033 0.00011 0.00000 -0.06584 -0.06574 -0.99607 D30 1.29777 -0.00021 0.00000 -0.06508 -0.06489 1.23289 D31 1.28027 -0.00089 0.00000 -0.05865 -0.05868 1.22159 D32 -3.05180 0.00033 0.00000 -0.06107 -0.06111 -3.11291 D33 -0.82370 0.00002 0.00000 -0.06031 -0.06025 -0.88395 D34 -0.02429 0.00009 0.00000 0.01726 0.01726 -0.00703 D35 -2.99486 0.00026 0.00000 0.01661 0.01677 -2.97810 D36 2.96761 -0.00019 0.00000 0.00359 0.00344 2.97105 D37 -0.00296 -0.00002 0.00000 0.00294 0.00295 -0.00001 D38 0.58743 0.00001 0.00000 0.00487 0.00487 0.59230 D39 -2.96494 0.00027 0.00000 0.01567 0.01583 -2.94911 D40 -1.20223 0.00060 0.00000 0.00434 0.00480 -1.19743 D41 -2.72543 -0.00017 0.00000 0.00518 0.00502 -2.72041 D42 0.00539 0.00010 0.00000 0.01598 0.01599 0.02137 D43 1.76810 0.00043 0.00000 0.00466 0.00496 1.77305 D44 -0.48788 -0.00029 0.00000 -0.04937 -0.04935 -0.53723 D45 -2.64411 -0.00017 0.00000 -0.05343 -0.05323 -2.69733 D46 1.63052 -0.00015 0.00000 -0.05674 -0.05663 1.57389 D47 3.04661 -0.00056 0.00000 -0.06035 -0.06048 2.98613 D48 0.89039 -0.00044 0.00000 -0.06441 -0.06436 0.82603 D49 -1.11817 -0.00042 0.00000 -0.06772 -0.06776 -1.18593 D50 1.22250 -0.00037 0.00000 -0.04414 -0.04455 1.17796 D51 -0.93373 -0.00025 0.00000 -0.04820 -0.04842 -0.98214 D52 -2.94229 -0.00023 0.00000 -0.05152 -0.05182 -2.99411 D53 1.13711 0.00062 0.00000 -0.06102 -0.06105 1.07606 D54 3.07667 -0.00002 0.00000 -0.06153 -0.06168 3.01499 D55 -1.08898 -0.00011 0.00000 -0.06783 -0.06788 -1.15686 D56 -0.97332 -0.00005 0.00000 -0.06146 -0.06126 -1.03457 D57 0.96625 -0.00069 0.00000 -0.06197 -0.06189 0.90436 D58 3.08378 -0.00077 0.00000 -0.06827 -0.06809 3.01569 D59 -3.03485 0.00044 0.00000 -0.05798 -0.05794 -3.09279 D60 -1.09529 -0.00020 0.00000 -0.05849 -0.05857 -1.15386 D61 1.02225 -0.00029 0.00000 -0.06478 -0.06477 0.95747 D62 1.99651 0.00013 0.00000 -0.03368 -0.03460 1.96191 D63 0.02460 -0.00014 0.00000 -0.02260 -0.02244 0.00216 D64 -2.62784 -0.00038 0.00000 -0.03073 -0.03073 -2.65857 D65 -1.15285 0.00029 0.00000 -0.02884 -0.02964 -1.18248 D66 -3.12476 0.00001 0.00000 -0.01776 -0.01747 3.14095 D67 0.50599 -0.00023 0.00000 -0.02590 -0.02577 0.48022 D68 0.01373 -0.00006 0.00000 -0.00107 -0.00140 0.01233 D69 -3.12179 -0.00017 0.00000 -0.00478 -0.00526 -3.12705 D70 -0.12028 -0.00017 0.00000 0.07409 0.07420 -0.04608 D71 -1.95105 0.00059 0.00000 0.06522 0.06514 -1.88591 D72 1.67476 0.00069 0.00000 0.07470 0.07454 1.74930 D73 1.78012 -0.00053 0.00000 0.04450 0.04476 1.82488 D74 -0.05065 0.00023 0.00000 0.03563 0.03570 -0.01495 D75 -2.70803 0.00032 0.00000 0.04511 0.04510 -2.66293 D76 -1.88872 -0.00039 0.00000 0.05563 0.05595 -1.83277 D77 2.56369 0.00037 0.00000 0.04675 0.04690 2.61059 D78 -0.09369 0.00046 0.00000 0.05624 0.05630 -0.03739 D79 -1.86656 -0.00049 0.00000 -0.05087 -0.04988 -1.91644 D80 1.28760 -0.00043 0.00000 -0.05834 -0.05761 1.22999 D81 0.06141 -0.00036 0.00000 -0.03829 -0.03831 0.02310 D82 -3.06761 -0.00030 0.00000 -0.04576 -0.04604 -3.11365 D83 2.74631 -0.00025 0.00000 -0.04314 -0.04294 2.70337 D84 -0.38271 -0.00020 0.00000 -0.05062 -0.05067 -0.43339 D85 -0.04537 0.00020 0.00000 0.02332 0.02370 -0.02168 D86 3.08618 0.00016 0.00000 0.02941 0.02992 3.11610 Item Value Threshold Converged? Maximum Force 0.008966 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.266789 0.001800 NO RMS Displacement 0.057228 0.001200 NO Predicted change in Energy=-7.342691D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409902 -0.878150 -1.133718 2 6 0 1.765777 0.555030 -0.936059 3 6 0 2.371272 0.951522 0.256315 4 6 0 1.994357 0.300728 1.433201 5 6 0 1.028745 -0.701676 1.350572 6 6 0 0.961523 -1.572953 0.144192 7 1 0 0.618839 -0.978487 -1.925469 8 1 0 1.895064 1.151809 -1.853561 9 1 0 3.004836 1.849167 0.294802 10 1 0 2.327860 0.680135 2.409842 11 1 0 0.571524 -1.113688 2.265073 12 1 0 -0.080010 -1.976264 0.015950 13 1 0 1.622423 -2.464727 0.332966 14 1 0 2.327129 -1.395830 -1.532845 15 6 0 -1.027983 0.750178 -1.417907 16 6 0 -0.167457 1.342098 -0.357337 17 6 0 -0.534328 0.728065 0.858171 18 6 0 -1.633506 -0.225541 0.551421 19 8 0 -1.892085 -0.197741 -0.834167 20 1 0 0.227192 2.354889 -0.470462 21 1 0 -0.443224 1.169006 1.853451 22 8 0 -2.325298 -0.983770 1.211650 23 8 0 -1.138573 0.906813 -2.623625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489873 0.000000 3 C 2.490808 1.394843 0.000000 4 C 2.884513 2.393807 1.396660 0.000000 5 C 2.519548 2.711310 2.394335 1.394291 0.000000 6 C 1.522120 2.518348 2.893603 2.497794 1.489630 7 H 1.123707 2.155476 3.399432 3.848261 3.313169 8 H 2.207779 1.102121 2.172203 3.396616 3.801628 9 H 3.467382 2.173724 1.099387 2.171332 3.395053 10 H 3.978406 3.395090 2.170993 1.099545 2.172361 11 H 3.508581 3.802381 3.396954 2.171874 1.102324 12 H 2.178859 3.274247 3.826028 3.390618 2.152934 13 H 2.171072 3.278705 3.498200 2.999432 2.120454 14 H 1.126321 2.115922 2.951796 3.433144 3.237552 15 C 2.945420 2.841716 3.794535 4.179158 3.741989 16 C 2.832019 2.166054 2.640884 2.993981 2.919737 17 C 3.213656 2.922274 2.975681 2.628217 2.174814 18 C 3.539481 3.791703 4.184593 3.770396 2.820093 19 O 3.384643 3.735907 4.548205 4.527015 3.682157 20 H 3.505888 2.413196 2.663593 3.311553 3.647087 21 H 4.067936 3.610819 3.243383 2.621510 2.432905 22 O 4.411760 4.870056 5.168732 4.512033 3.368750 23 O 3.449731 3.377408 4.540382 5.161437 4.804034 6 7 8 9 10 6 C 0.000000 7 H 2.180440 0.000000 8 H 3.505259 2.484368 0.000000 9 H 3.988574 4.314883 2.516618 0.000000 10 H 3.475119 4.946382 4.311193 2.509647 0.000000 11 H 2.204804 4.192989 4.883378 4.310625 2.514651 12 H 1.124231 2.291954 4.144976 4.922190 4.311033 13 H 1.125915 2.883854 4.234921 4.530143 3.834215 14 H 2.169955 1.801828 2.603844 3.785444 4.455828 15 C 3.434418 2.440886 2.982499 4.517164 5.090996 16 C 3.166015 2.909023 2.555169 3.278086 3.784452 17 C 2.835846 3.462769 3.665378 3.754988 3.256086 18 C 2.952208 3.431468 4.486852 5.087680 4.468377 19 O 3.315339 2.846971 4.147644 5.426254 5.394644 20 H 4.042894 3.658118 2.478338 2.925182 3.938751 21 H 3.523240 4.474365 4.382901 3.844623 2.868356 22 O 3.505680 4.302265 5.636281 6.105446 5.084891 23 O 4.268543 2.670258 3.139423 5.154909 6.115826 11 12 13 14 15 11 H 0.000000 12 H 2.495414 0.000000 13 H 2.581227 1.799270 0.000000 14 H 4.193559 2.920614 2.262830 0.000000 15 C 4.426823 3.223055 4.519494 3.984386 0.000000 16 C 3.667971 3.340436 4.262875 3.886004 1.488516 17 C 2.567944 2.868647 3.888616 4.291366 2.329102 18 C 2.930455 2.401064 3.957619 4.626054 2.279680 19 O 4.063695 2.677585 4.342026 4.441322 1.409247 20 H 4.430885 4.369194 5.081423 4.427899 2.246822 21 H 2.531765 3.660745 4.447784 5.071512 3.349499 22 O 3.085151 2.730579 4.306950 5.417298 3.406490 23 O 5.559337 4.049697 5.266101 4.301519 1.220869 16 17 18 19 20 16 C 0.000000 17 C 1.410351 0.000000 18 C 2.330801 1.487163 0.000000 19 O 2.360680 2.358947 1.409784 0.000000 20 H 1.092836 2.234219 3.341417 3.337594 0.000000 21 H 2.234635 1.092388 2.248737 3.345218 2.693762 22 O 3.539443 2.502579 1.220405 2.234028 4.526737 23 O 2.503717 3.538357 3.407067 2.233827 2.932294 21 22 23 21 H 0.000000 22 O 2.930624 0.000000 23 O 4.538333 4.437562 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016033 0.812544 1.407820 2 6 0 -1.421521 1.330721 0.071111 3 6 0 -2.329158 0.602888 -0.698330 4 6 0 -2.279819 -0.791209 -0.629638 5 6 0 -1.321178 -1.375806 0.196983 6 6 0 -0.924881 -0.705692 1.466979 7 1 0 -0.039885 1.270368 1.724445 8 1 0 -1.302139 2.415435 -0.083210 9 1 0 -2.955484 1.101435 -1.451867 10 1 0 -2.867198 -1.403640 -1.328861 11 1 0 -1.125230 -2.459364 0.145746 12 1 0 0.115221 -1.016058 1.759822 13 1 0 -1.606302 -1.086812 2.278211 14 1 0 -1.787937 1.164981 2.148464 15 6 0 1.397201 1.157427 -0.245314 16 6 0 0.278325 0.688968 -1.108068 17 6 0 0.307320 -0.720930 -1.087130 18 6 0 1.454769 -1.121475 -0.230054 19 8 0 2.077772 0.038202 0.274431 20 1 0 -0.077782 1.310696 -1.933255 21 1 0 -0.052116 -1.382391 -1.878702 22 8 0 1.947526 -2.185762 0.107396 23 8 0 1.828289 2.250152 0.087305 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204227 0.8799481 0.6748416 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5054677509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 -0.026018 -0.000598 0.026447 Ang= -4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503347032505E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102186 0.000055428 0.000082592 2 6 -0.000008760 -0.000140171 0.000206429 3 6 0.000063268 -0.000011713 -0.000054528 4 6 0.000045917 -0.000120412 -0.000113532 5 6 -0.000028382 0.000256335 0.000138166 6 6 -0.000200323 0.000041392 -0.000137845 7 1 -0.000149202 0.000127836 0.000098231 8 1 0.000003305 -0.000137368 -0.000088943 9 1 -0.000130883 0.000104007 0.000032304 10 1 0.000068510 -0.000046758 0.000004664 11 1 -0.000116486 0.000150688 0.000024641 12 1 0.000034801 -0.000238665 0.000004548 13 1 0.000215618 0.000152072 0.000037288 14 1 -0.000140916 -0.000113304 -0.000176989 15 6 0.000018182 0.000113299 -0.000856093 16 6 0.000141481 0.000292017 0.000236857 17 6 0.000382768 -0.000033990 0.000077110 18 6 0.000003187 0.000006361 -0.000209810 19 8 -0.000241520 -0.000147162 -0.000160502 20 1 0.000184850 -0.000058195 0.000080994 21 1 -0.000233031 0.000056666 0.000003237 22 8 -0.000019106 -0.000252362 0.000118881 23 8 0.000004535 -0.000056002 0.000652297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856093 RMS 0.000187514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000651798 RMS 0.000088727 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 15 17 18 19 20 21 22 23 24 27 28 31 32 33 34 35 36 37 38 39 40 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 --- -0.06595 0.00181 0.00380 0.00788 0.00875 Eigenvalues --- 0.01101 0.01195 0.01376 0.01803 0.01907 Eigenvalues --- 0.02519 0.02566 0.02784 0.03100 0.03274 Eigenvalues --- 0.03468 0.03587 0.03755 0.03866 0.03992 Eigenvalues --- 0.04214 0.04395 0.04665 0.05260 0.05871 Eigenvalues --- 0.06035 0.06313 0.06784 0.07293 0.08420 Eigenvalues --- 0.09236 0.10624 0.10742 0.11264 0.12901 Eigenvalues --- 0.13728 0.14538 0.16013 0.16728 0.24344 Eigenvalues --- 0.29644 0.32069 0.32542 0.36357 0.36424 Eigenvalues --- 0.38194 0.39773 0.39931 0.40252 0.40457 Eigenvalues --- 0.40549 0.40640 0.40973 0.41362 0.41744 Eigenvalues --- 0.45729 0.46066 0.50226 0.53540 0.62970 Eigenvalues --- 0.69118 0.98264 0.99846 Eigenvectors required to have negative eigenvalues: R7 R14 D41 D77 D38 1 -0.57058 -0.55071 0.13754 -0.13742 0.13053 R20 D44 D19 D75 R5 1 0.13037 -0.12829 -0.12439 0.12273 0.11960 RFO step: Lambda0=1.287613900D-07 Lambda=-1.77000558D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03344008 RMS(Int)= 0.00041511 Iteration 2 RMS(Cart)= 0.00054435 RMS(Int)= 0.00011123 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81545 -0.00008 0.00000 -0.00030 -0.00031 2.81514 R2 2.87639 -0.00009 0.00000 -0.00008 -0.00011 2.87628 R3 2.12350 0.00002 0.00000 0.00067 0.00067 2.12417 R4 2.12844 0.00000 0.00000 -0.00031 -0.00031 2.12812 R5 2.63587 -0.00003 0.00000 -0.00174 -0.00168 2.63419 R6 2.08271 0.00000 0.00000 0.00027 0.00027 2.08297 R7 4.09325 -0.00013 0.00000 0.00904 0.00902 4.10227 R8 2.63930 -0.00002 0.00000 0.00042 0.00052 2.63982 R9 2.07754 0.00001 0.00000 0.00024 0.00024 2.07778 R10 2.63483 -0.00006 0.00000 -0.00019 -0.00015 2.63468 R11 2.07784 0.00001 0.00000 -0.00006 -0.00006 2.07778 R12 2.81499 0.00009 0.00000 0.00083 0.00082 2.81581 R13 2.08309 0.00001 0.00000 -0.00011 -0.00011 2.08298 R14 4.10980 -0.00014 0.00000 -0.00706 -0.00709 4.10271 R15 2.12449 0.00005 0.00000 -0.00014 -0.00014 2.12435 R16 2.12767 0.00001 0.00000 0.00063 0.00063 2.12830 R17 2.81289 0.00024 0.00000 0.00057 0.00057 2.81346 R18 2.66309 0.00017 0.00000 0.00141 0.00144 2.66453 R19 2.30711 -0.00065 0.00000 -0.00182 -0.00182 2.30528 R20 2.66518 -0.00007 0.00000 -0.00083 -0.00093 2.66425 R21 2.06516 0.00000 0.00000 -0.00054 -0.00054 2.06463 R22 2.81033 0.00031 0.00000 0.00337 0.00335 2.81368 R23 2.06431 0.00001 0.00000 0.00030 0.00030 2.06462 R24 2.66410 0.00017 0.00000 -0.00027 -0.00026 2.66385 R25 2.30623 0.00023 0.00000 0.00062 0.00062 2.30685 A1 1.98022 -0.00004 0.00000 0.00111 0.00082 1.98104 A2 1.92573 0.00001 0.00000 -0.00094 -0.00085 1.92488 A3 1.86986 0.00005 0.00000 0.00364 0.00373 1.87359 A4 1.92134 0.00000 0.00000 -0.00209 -0.00205 1.91929 A5 1.90455 0.00000 0.00000 0.00034 0.00046 1.90502 A6 1.85727 -0.00001 0.00000 -0.00209 -0.00214 1.85513 A7 2.08351 0.00007 0.00000 0.00582 0.00577 2.08927 A8 2.02467 -0.00006 0.00000 -0.00390 -0.00389 2.02078 A9 1.74345 -0.00004 0.00000 -0.00036 -0.00047 1.74298 A10 2.10227 0.00001 0.00000 0.00193 0.00194 2.10421 A11 1.62658 0.00002 0.00000 -0.00845 -0.00852 1.61806 A12 1.70153 0.00000 0.00000 -0.00039 -0.00023 1.70131 A13 2.06091 0.00000 0.00000 0.00034 0.00024 2.06115 A14 2.10852 0.00001 0.00000 -0.00071 -0.00068 2.10785 A15 2.10190 -0.00001 0.00000 -0.00086 -0.00084 2.10105 A16 2.06231 -0.00002 0.00000 -0.00055 -0.00065 2.06165 A17 2.10112 0.00001 0.00000 -0.00014 -0.00011 2.10102 A18 2.10687 0.00001 0.00000 0.00114 0.00119 2.10807 A19 2.09410 -0.00002 0.00000 -0.00485 -0.00491 2.08920 A20 2.10227 0.00002 0.00000 0.00064 0.00068 2.10295 A21 1.60933 0.00009 0.00000 0.01120 0.01112 1.62045 A22 2.02031 0.00001 0.00000 0.00187 0.00188 2.02220 A23 1.74033 -0.00009 0.00000 -0.00032 -0.00043 1.73990 A24 1.70666 -0.00002 0.00000 -0.00520 -0.00504 1.70161 A25 1.98192 0.00003 0.00000 -0.00050 -0.00080 1.98112 A26 1.91866 0.00001 0.00000 0.00224 0.00226 1.92092 A27 1.90646 -0.00004 0.00000 -0.00209 -0.00195 1.90451 A28 1.92199 0.00000 0.00000 0.00307 0.00316 1.92515 A29 1.87653 -0.00002 0.00000 -0.00410 -0.00403 1.87250 A30 1.85334 0.00001 0.00000 0.00131 0.00127 1.85461 A31 1.90374 0.00006 0.00000 -0.00039 -0.00042 1.90332 A32 2.35323 0.00000 0.00000 0.00047 0.00049 2.35372 A33 2.02621 -0.00005 0.00000 -0.00009 -0.00007 2.02614 A34 1.75291 -0.00011 0.00000 -0.01793 -0.01771 1.73520 A35 1.87993 0.00002 0.00000 -0.00373 -0.00422 1.87571 A36 1.55758 0.00004 0.00000 0.00757 0.00776 1.56534 A37 1.86560 0.00002 0.00000 0.00199 0.00194 1.86755 A38 2.09849 0.00002 0.00000 0.00305 0.00302 2.10152 A39 2.19770 -0.00002 0.00000 0.00129 0.00131 2.19901 A40 1.86962 -0.00001 0.00000 0.00524 0.00477 1.87439 A41 1.72780 -0.00004 0.00000 0.00961 0.00982 1.73762 A42 1.56993 0.00003 0.00000 -0.00605 -0.00586 1.56408 A43 1.86886 -0.00002 0.00000 -0.00203 -0.00202 1.86684 A44 2.19913 -0.00001 0.00000 0.00015 0.00018 2.19932 A45 2.10412 0.00004 0.00000 -0.00189 -0.00192 2.10220 A46 1.90249 0.00005 0.00000 0.00142 0.00136 1.90385 A47 2.35430 -0.00005 0.00000 -0.00155 -0.00152 2.35279 A48 2.02638 -0.00001 0.00000 0.00014 0.00016 2.02654 A49 1.88379 -0.00011 0.00000 -0.00070 -0.00072 1.88308 D1 0.60975 -0.00004 0.00000 -0.03276 -0.03274 0.57701 D2 -2.93015 -0.00001 0.00000 -0.02236 -0.02229 -2.95244 D3 -1.12489 -0.00006 0.00000 -0.02415 -0.02395 -1.14884 D4 2.77501 -0.00007 0.00000 -0.03541 -0.03550 2.73951 D5 -0.76488 -0.00004 0.00000 -0.02502 -0.02505 -0.78993 D6 1.04037 -0.00009 0.00000 -0.02681 -0.02670 1.01367 D7 -1.49331 -0.00006 0.00000 -0.03635 -0.03639 -1.52971 D8 1.24998 -0.00003 0.00000 -0.02596 -0.02594 1.22403 D9 3.05523 -0.00007 0.00000 -0.02775 -0.02760 3.02763 D10 -0.04783 0.00006 0.00000 0.04371 0.04369 -0.00414 D11 2.11407 0.00009 0.00000 0.04908 0.04901 2.16308 D12 -2.14206 0.00009 0.00000 0.05072 0.05069 -2.09137 D13 -2.21548 0.00008 0.00000 0.04574 0.04579 -2.16968 D14 -0.05357 0.00011 0.00000 0.05111 0.05111 -0.00246 D15 1.97348 0.00011 0.00000 0.05275 0.05279 2.02628 D16 2.03550 0.00010 0.00000 0.04925 0.04927 2.08476 D17 -2.08578 0.00013 0.00000 0.05463 0.05458 -2.03120 D18 -0.05873 0.00013 0.00000 0.05627 0.05626 -0.00246 D19 -0.60627 0.00001 0.00000 0.00693 0.00696 -0.59931 D20 2.69948 0.00007 0.00000 0.01551 0.01560 2.71508 D21 2.95161 0.00000 0.00000 -0.00264 -0.00272 2.94889 D22 -0.02583 0.00005 0.00000 0.00593 0.00592 -0.01991 D23 1.19546 -0.00001 0.00000 0.00263 0.00242 1.19788 D24 -1.78197 0.00004 0.00000 0.01120 0.01106 -1.77091 D25 -0.84057 0.00001 0.00000 -0.03254 -0.03260 -0.87317 D26 1.10812 -0.00001 0.00000 -0.03904 -0.03904 1.06907 D27 -2.94611 -0.00001 0.00000 -0.03554 -0.03557 -2.98168 D28 -2.94476 -0.00006 0.00000 -0.03648 -0.03646 -2.98122 D29 -0.99607 -0.00008 0.00000 -0.04298 -0.04291 -1.03898 D30 1.23289 -0.00007 0.00000 -0.03948 -0.03943 1.19345 D31 1.22159 -0.00007 0.00000 -0.03680 -0.03683 1.18477 D32 -3.11291 -0.00009 0.00000 -0.04330 -0.04327 3.12700 D33 -0.88395 -0.00009 0.00000 -0.03980 -0.03980 -0.92375 D34 -0.00703 -0.00003 0.00000 0.00456 0.00456 -0.00247 D35 -2.97810 -0.00002 0.00000 0.00153 0.00159 -2.97651 D36 2.97105 -0.00008 0.00000 -0.00397 -0.00403 2.96702 D37 -0.00001 -0.00007 0.00000 -0.00700 -0.00700 -0.00701 D38 0.59230 0.00000 0.00000 0.00833 0.00831 0.60061 D39 -2.94911 0.00003 0.00000 0.00202 0.00207 -2.94704 D40 -1.19743 0.00006 0.00000 0.00280 0.00301 -1.19441 D41 -2.72041 -0.00001 0.00000 0.01124 0.01116 -2.70925 D42 0.02137 0.00002 0.00000 0.00493 0.00492 0.02629 D43 1.77305 0.00005 0.00000 0.00571 0.00586 1.77891 D44 -0.53723 -0.00004 0.00000 -0.03396 -0.03397 -0.57121 D45 -2.69733 -0.00008 0.00000 -0.03888 -0.03880 -2.73614 D46 1.57389 -0.00008 0.00000 -0.03976 -0.03972 1.53417 D47 2.98613 -0.00006 0.00000 -0.02775 -0.02784 2.95829 D48 0.82603 -0.00010 0.00000 -0.03268 -0.03267 0.79336 D49 -1.18593 -0.00011 0.00000 -0.03356 -0.03358 -1.21952 D50 1.17796 0.00001 0.00000 -0.02215 -0.02237 1.15559 D51 -0.98214 -0.00003 0.00000 -0.02708 -0.02720 -1.00934 D52 -2.99411 -0.00004 0.00000 -0.02796 -0.02811 -3.02222 D53 1.07606 -0.00010 0.00000 -0.04293 -0.04300 1.03306 D54 3.01499 -0.00013 0.00000 -0.03986 -0.03989 2.97510 D55 -1.15686 -0.00009 0.00000 -0.04199 -0.04203 -1.19890 D56 -1.03457 -0.00008 0.00000 -0.04041 -0.04040 -1.07498 D57 0.90436 -0.00011 0.00000 -0.03733 -0.03730 0.86706 D58 3.01569 -0.00007 0.00000 -0.03947 -0.03944 2.97625 D59 -3.09279 -0.00006 0.00000 -0.04090 -0.04093 -3.13373 D60 -1.15386 -0.00010 0.00000 -0.03782 -0.03783 -1.19169 D61 0.95747 -0.00006 0.00000 -0.03995 -0.03997 0.91750 D62 1.96191 -0.00005 0.00000 -0.02333 -0.02367 1.93824 D63 0.00216 -0.00003 0.00000 -0.01265 -0.01260 -0.01044 D64 -2.65857 -0.00007 0.00000 -0.02446 -0.02450 -2.68307 D65 -1.18248 -0.00003 0.00000 -0.02406 -0.02433 -1.20682 D66 3.14095 -0.00002 0.00000 -0.01338 -0.01326 3.12769 D67 0.48022 -0.00005 0.00000 -0.02519 -0.02516 0.45506 D68 0.01233 0.00000 0.00000 0.00368 0.00356 0.01589 D69 -3.12705 -0.00001 0.00000 0.00425 0.00408 -3.12297 D70 -0.04608 0.00010 0.00000 0.04900 0.04898 0.00290 D71 -1.88591 0.00016 0.00000 0.03692 0.03685 -1.84906 D72 1.74930 0.00013 0.00000 0.04531 0.04519 1.79448 D73 1.82488 0.00000 0.00000 0.02804 0.02809 1.85297 D74 -0.01495 0.00005 0.00000 0.01597 0.01596 0.00101 D75 -2.66293 0.00003 0.00000 0.02436 0.02430 -2.63863 D76 -1.83277 0.00004 0.00000 0.04136 0.04147 -1.79130 D77 2.61059 0.00010 0.00000 0.02929 0.02934 2.63993 D78 -0.03739 0.00007 0.00000 0.03768 0.03768 0.00029 D79 -1.91644 -0.00003 0.00000 -0.02316 -0.02281 -1.93925 D80 1.22999 -0.00005 0.00000 -0.02565 -0.02536 1.20464 D81 0.02310 -0.00006 0.00000 -0.01431 -0.01437 0.00873 D82 -3.11365 -0.00008 0.00000 -0.01679 -0.01692 -3.13057 D83 2.70337 -0.00004 0.00000 -0.02145 -0.02143 2.68194 D84 -0.43339 -0.00007 0.00000 -0.02394 -0.02398 -0.45736 D85 -0.02168 0.00003 0.00000 0.00630 0.00641 -0.01526 D86 3.11610 0.00006 0.00000 0.00826 0.00842 3.12452 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000089 0.000300 YES Maximum Displacement 0.150796 0.001800 NO RMS Displacement 0.033437 0.001200 NO Predicted change in Energy=-9.613870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381439 -0.890356 -1.122193 2 6 0 1.757084 0.539693 -0.940323 3 6 0 2.372855 0.947176 0.241998 4 6 0 2.001452 0.312588 1.429761 5 6 0 1.034297 -0.689526 1.364881 6 6 0 0.972537 -1.579861 0.171659 7 1 0 0.559476 -0.983657 -1.883236 8 1 0 1.879329 1.124798 -1.866440 9 1 0 3.004583 1.846770 0.266145 10 1 0 2.342935 0.703155 2.399181 11 1 0 0.579262 -1.088134 2.286318 12 1 0 -0.056710 -2.019375 0.065776 13 1 0 1.666892 -2.445546 0.363738 14 1 0 2.275534 -1.419811 -1.556354 15 6 0 -1.015636 0.792309 -1.425314 16 6 0 -0.163583 1.355597 -0.342126 17 6 0 -0.541452 0.714325 0.855242 18 6 0 -1.625912 -0.245809 0.510251 19 8 0 -1.876292 -0.179803 -0.875410 20 1 0 0.245103 2.365144 -0.428511 21 1 0 -0.477315 1.139572 1.859588 22 8 0 -2.309269 -1.035245 1.142710 23 8 0 -1.122631 0.986611 -2.624881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489707 0.000000 3 C 2.494082 1.393951 0.000000 4 C 2.888592 2.393448 1.396933 0.000000 5 C 2.519202 2.710603 2.394033 1.394213 0.000000 6 C 1.522062 2.518835 2.889940 2.494565 1.490064 7 H 1.124062 2.154981 3.396039 3.838684 3.295790 8 H 2.205140 1.102263 2.172701 3.396990 3.800959 9 H 3.471878 2.172618 1.099515 2.171172 3.394413 10 H 3.982942 3.394441 2.171147 1.099513 2.172987 11 H 3.507214 3.801092 3.396867 2.172173 1.102266 12 H 2.180419 3.294073 3.838524 3.396254 2.155568 13 H 2.169814 3.258890 3.467529 2.975842 2.118034 14 H 1.126155 2.118477 2.974251 3.463122 3.256931 15 C 2.944352 2.826129 3.779654 4.181436 3.766065 16 C 2.835472 2.170829 2.634677 2.985771 2.920842 17 C 3.191043 2.921954 2.987217 2.637769 2.171063 18 C 3.482022 3.763754 4.181544 3.783528 2.829133 19 O 3.343441 3.704499 4.535850 4.537969 3.708134 20 H 3.517205 2.424935 2.643396 3.278860 3.629062 21 H 4.057904 3.632065 3.282846 2.648195 2.423902 22 O 4.332678 4.832668 5.163676 4.525634 3.368726 23 O 3.471519 3.366040 4.520948 5.162783 4.835285 6 7 8 9 10 6 C 0.000000 7 H 2.179145 0.000000 8 H 3.505895 2.487544 0.000000 9 H 3.984964 4.313897 2.517014 0.000000 10 H 3.471601 4.936108 4.311408 2.509078 0.000000 11 H 2.206409 4.170910 4.881869 4.310098 2.516347 12 H 1.124159 2.291516 4.167437 4.935458 4.314539 13 H 1.126248 2.900411 4.214994 4.496989 3.809774 14 H 2.170126 1.800539 2.593871 3.810980 4.489742 15 C 3.482864 2.417587 2.947196 4.487213 5.090649 16 C 3.189303 2.893085 2.559353 3.263207 3.771350 17 C 2.832443 3.405061 3.665545 3.768797 3.271630 18 C 2.940455 3.324022 4.451285 5.087235 4.496704 19 O 3.342506 2.755877 4.097416 5.406763 5.413358 20 H 4.056159 3.664631 2.505353 2.892402 3.893450 21 H 3.513757 4.426259 4.408772 3.893944 2.904381 22 O 3.465515 4.169977 5.591522 6.108305 5.122866 23 O 4.335568 2.694713 3.099370 5.111927 6.109967 11 12 13 14 15 11 H 0.000000 12 H 2.490477 0.000000 13 H 2.592647 1.800336 0.000000 14 H 4.213487 2.903472 2.260383 0.000000 15 C 4.456004 3.323922 4.569504 3.967676 0.000000 16 C 3.665018 3.401212 4.277566 3.889284 1.488819 17 C 2.559851 2.886407 3.886276 4.278521 2.330636 18 C 2.954102 2.409458 3.962685 4.568416 2.279591 19 O 4.105038 2.753314 4.384431 4.386225 1.410009 20 H 4.405348 4.422603 5.078571 4.440785 2.248752 21 H 2.502224 3.656995 4.437145 5.079102 3.346784 22 O 3.107128 2.683714 4.290175 5.334160 3.407079 23 O 5.596506 4.172742 5.337882 4.298854 1.219903 16 17 18 19 20 16 C 0.000000 17 C 1.409860 0.000000 18 C 2.330119 1.488936 0.000000 19 O 2.361190 2.361444 1.409647 0.000000 20 H 1.092553 2.234254 3.346498 3.343171 0.000000 21 H 2.234422 1.092548 2.249282 3.343367 2.694311 22 O 3.539044 2.503759 1.220733 2.234292 4.533894 23 O 2.503377 3.538808 3.406054 2.233646 2.931738 21 22 23 21 H 0.000000 22 O 2.932541 0.000000 23 O 4.533243 4.437427 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963532 0.757487 1.441041 2 6 0 -1.368293 1.355373 0.137996 3 6 0 -2.306064 0.702187 -0.660148 4 6 0 -2.308964 -0.694741 -0.662482 5 6 0 -1.372027 -1.355218 0.131084 6 6 0 -0.962552 -0.764567 1.436363 7 1 0 0.047308 1.141045 1.748611 8 1 0 -1.205786 2.440950 0.037508 9 1 0 -2.911252 1.260750 -1.388632 10 1 0 -2.921573 -1.248307 -1.388569 11 1 0 -1.214424 -2.440892 0.024012 12 1 0 0.049023 -1.150450 1.738928 13 1 0 -1.687435 -1.136330 2.214033 14 1 0 -1.690620 1.124045 2.218990 15 6 0 1.424371 1.140148 -0.238453 16 6 0 0.291459 0.705364 -1.101040 17 6 0 0.291833 -0.704494 -1.102465 18 6 0 1.424437 -1.139443 -0.239355 19 8 0 2.076650 -0.000056 0.273985 20 1 0 -0.067272 1.348177 -1.908367 21 1 0 -0.066241 -1.346133 -1.911009 22 8 0 1.883897 -2.219024 0.097677 23 8 0 1.884987 2.218402 0.098243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201000 0.8813597 0.6757605 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5968366813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999819 -0.014056 -0.000644 0.012820 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504145782856E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214068 -0.000124572 0.000093473 2 6 0.000097350 -0.000108449 -0.000444529 3 6 -0.000144567 0.000180066 0.000092700 4 6 -0.000053946 -0.000071628 0.000137951 5 6 0.000082387 -0.000262199 -0.000135960 6 6 0.000194840 -0.000036590 0.000255748 7 1 0.000048754 0.000092609 -0.000038029 8 1 0.000079028 0.000098956 0.000055392 9 1 0.000136087 -0.000104103 -0.000010190 10 1 -0.000097373 0.000042574 -0.000004379 11 1 0.000048306 -0.000030735 -0.000025146 12 1 0.000134131 0.000064651 0.000025492 13 1 -0.000033396 -0.000001365 0.000022664 14 1 0.000011811 0.000059299 -0.000011576 15 6 0.000136506 -0.000147496 0.001543544 16 6 -0.000550684 -0.000188622 -0.000187202 17 6 -0.000393527 -0.000197803 -0.000473928 18 6 0.000014127 0.000053770 0.000325993 19 8 0.000337077 0.000250537 0.000296214 20 1 0.000041471 -0.000033447 -0.000025917 21 1 -0.000000661 -0.000062198 -0.000022580 22 8 0.000189605 0.000308222 -0.000244286 23 8 -0.000063257 0.000218524 -0.001225447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543544 RMS 0.000295423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001245373 RMS 0.000137298 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 39 40 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 --- -0.06547 0.00082 0.00201 0.00768 0.00833 Eigenvalues --- 0.01072 0.01200 0.01370 0.01827 0.01911 Eigenvalues --- 0.02528 0.02557 0.02783 0.03140 0.03292 Eigenvalues --- 0.03507 0.03570 0.03749 0.03877 0.03989 Eigenvalues --- 0.04211 0.04362 0.04645 0.05285 0.05881 Eigenvalues --- 0.06137 0.06434 0.06783 0.07298 0.08394 Eigenvalues --- 0.09203 0.10643 0.10746 0.11245 0.12958 Eigenvalues --- 0.13811 0.14526 0.16054 0.16668 0.24359 Eigenvalues --- 0.29672 0.32186 0.32476 0.36414 0.36663 Eigenvalues --- 0.38269 0.39777 0.39938 0.40256 0.40465 Eigenvalues --- 0.40549 0.40656 0.40974 0.41371 0.41769 Eigenvalues --- 0.45785 0.46057 0.50260 0.53497 0.62944 Eigenvalues --- 0.69089 0.98492 1.00167 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D41 D44 1 -0.56337 -0.55389 -0.13917 0.13390 -0.13103 R20 D38 D75 D19 D64 1 0.13083 0.12899 0.12654 -0.12433 0.12334 RFO step: Lambda0=6.226949168D-07 Lambda=-1.50311763D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00741417 RMS(Int)= 0.00002312 Iteration 2 RMS(Cart)= 0.00002831 RMS(Int)= 0.00000883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81514 0.00003 0.00000 0.00007 0.00007 2.81521 R2 2.87628 0.00012 0.00000 -0.00013 -0.00013 2.87615 R3 2.12417 -0.00002 0.00000 0.00000 0.00000 2.12417 R4 2.12812 -0.00001 0.00000 -0.00007 -0.00007 2.12806 R5 2.63419 0.00011 0.00000 0.00041 0.00040 2.63459 R6 2.08297 0.00001 0.00000 -0.00005 -0.00005 2.08292 R7 4.10227 0.00017 0.00000 0.00239 0.00239 4.10466 R8 2.63982 0.00005 0.00000 -0.00026 -0.00027 2.63955 R9 2.07778 -0.00001 0.00000 -0.00005 -0.00005 2.07774 R10 2.63468 -0.00009 0.00000 0.00045 0.00044 2.63512 R11 2.07778 -0.00002 0.00000 -0.00007 -0.00007 2.07771 R12 2.81581 -0.00020 0.00000 0.00033 0.00034 2.81615 R13 2.08298 -0.00003 0.00000 -0.00003 -0.00003 2.08295 R14 4.10271 0.00024 0.00000 -0.00214 -0.00214 4.10057 R15 2.12435 -0.00015 0.00000 -0.00007 -0.00007 2.12428 R16 2.12830 -0.00002 0.00000 -0.00019 -0.00019 2.12811 R17 2.81346 -0.00051 0.00000 0.00004 0.00004 2.81350 R18 2.66453 -0.00026 0.00000 0.00037 0.00037 2.66490 R19 2.30528 0.00125 0.00000 0.00021 0.00021 2.30549 R20 2.66425 -0.00004 0.00000 0.00044 0.00045 2.66470 R21 2.06463 -0.00001 0.00000 0.00002 0.00002 2.06465 R22 2.81368 -0.00058 0.00000 -0.00021 -0.00021 2.81348 R23 2.06462 -0.00005 0.00000 0.00008 0.00008 2.06470 R24 2.66385 -0.00029 0.00000 0.00002 0.00001 2.66386 R25 2.30685 -0.00043 0.00000 -0.00005 -0.00005 2.30680 A1 1.98104 0.00002 0.00000 -0.00013 -0.00017 1.98087 A2 1.92488 -0.00007 0.00000 0.00063 0.00064 1.92552 A3 1.87359 -0.00005 0.00000 0.00073 0.00074 1.87433 A4 1.91929 0.00009 0.00000 -0.00066 -0.00066 1.91863 A5 1.90502 0.00001 0.00000 0.00040 0.00041 1.90543 A6 1.85513 0.00000 0.00000 -0.00099 -0.00099 1.85414 A7 2.08927 -0.00007 0.00000 0.00111 0.00111 2.09038 A8 2.02078 0.00010 0.00000 0.00102 0.00103 2.02181 A9 1.74298 0.00005 0.00000 -0.00592 -0.00594 1.73704 A10 2.10421 -0.00003 0.00000 -0.00213 -0.00214 2.10207 A11 1.61806 -0.00007 0.00000 0.00279 0.00280 1.62085 A12 1.70131 0.00001 0.00000 0.00295 0.00296 1.70427 A13 2.06115 -0.00001 0.00000 0.00115 0.00114 2.06228 A14 2.10785 0.00002 0.00000 -0.00051 -0.00051 2.10733 A15 2.10105 0.00000 0.00000 0.00041 0.00041 2.10146 A16 2.06165 0.00003 0.00000 -0.00054 -0.00055 2.06111 A17 2.10102 0.00000 0.00000 0.00008 0.00008 2.10110 A18 2.10807 -0.00004 0.00000 0.00005 0.00006 2.10812 A19 2.08920 0.00004 0.00000 -0.00112 -0.00111 2.08808 A20 2.10295 -0.00004 0.00000 0.00085 0.00084 2.10380 A21 1.62045 -0.00009 0.00000 -0.00398 -0.00397 1.61648 A22 2.02220 -0.00001 0.00000 -0.00008 -0.00007 2.02212 A23 1.73990 0.00009 0.00000 0.00481 0.00479 1.74469 A24 1.70161 0.00002 0.00000 0.00021 0.00022 1.70183 A25 1.98112 0.00001 0.00000 0.00075 0.00072 1.98184 A26 1.92092 -0.00002 0.00000 -0.00122 -0.00121 1.91971 A27 1.90451 0.00005 0.00000 0.00008 0.00009 1.90460 A28 1.92515 -0.00002 0.00000 -0.00111 -0.00110 1.92405 A29 1.87250 0.00000 0.00000 -0.00027 -0.00026 1.87225 A30 1.85461 -0.00001 0.00000 0.00190 0.00189 1.85650 A31 1.90332 -0.00010 0.00000 0.00022 0.00022 1.90354 A32 2.35372 0.00000 0.00000 -0.00025 -0.00025 2.35347 A33 2.02614 0.00011 0.00000 0.00003 0.00003 2.02617 A34 1.73520 0.00006 0.00000 0.00847 0.00848 1.74368 A35 1.87571 -0.00001 0.00000 -0.00180 -0.00183 1.87387 A36 1.56534 -0.00005 0.00000 -0.00238 -0.00237 1.56297 A37 1.86755 0.00000 0.00000 -0.00052 -0.00052 1.86703 A38 2.10152 -0.00003 0.00000 -0.00081 -0.00081 2.10070 A39 2.19901 0.00003 0.00000 -0.00041 -0.00041 2.19860 A40 1.87439 0.00002 0.00000 0.00209 0.00206 1.87645 A41 1.73762 0.00006 0.00000 -0.00197 -0.00197 1.73565 A42 1.56408 -0.00005 0.00000 0.00058 0.00059 1.56467 A43 1.86684 0.00005 0.00000 0.00051 0.00051 1.86735 A44 2.19932 0.00002 0.00000 -0.00075 -0.00074 2.19857 A45 2.10220 -0.00008 0.00000 -0.00024 -0.00024 2.10196 A46 1.90385 -0.00009 0.00000 -0.00022 -0.00022 1.90364 A47 2.35279 0.00009 0.00000 0.00008 0.00008 2.35287 A48 2.02654 0.00001 0.00000 0.00013 0.00013 2.02668 A49 1.88308 0.00015 0.00000 0.00005 0.00004 1.88312 D1 0.57701 -0.00007 0.00000 -0.01090 -0.01089 0.56611 D2 -2.95244 -0.00007 0.00000 -0.01140 -0.01140 -2.96384 D3 -1.14884 0.00000 0.00000 -0.01091 -0.01089 -1.15973 D4 2.73951 0.00001 0.00000 -0.01138 -0.01139 2.72813 D5 -0.78993 0.00001 0.00000 -0.01189 -0.01189 -0.80182 D6 1.01367 0.00008 0.00000 -0.01139 -0.01139 1.00228 D7 -1.52971 -0.00005 0.00000 -0.01182 -0.01182 -1.54152 D8 1.22403 -0.00005 0.00000 -0.01232 -0.01232 1.21171 D9 3.02763 0.00002 0.00000 -0.01183 -0.01182 3.01581 D10 -0.00414 0.00005 0.00000 0.01377 0.01377 0.00963 D11 2.16308 0.00000 0.00000 0.01192 0.01192 2.17500 D12 -2.09137 0.00001 0.00000 0.01357 0.01357 -2.07780 D13 -2.16968 0.00006 0.00000 0.01355 0.01356 -2.15612 D14 -0.00246 0.00001 0.00000 0.01170 0.01170 0.00924 D15 2.02628 0.00002 0.00000 0.01335 0.01335 2.03963 D16 2.08476 0.00000 0.00000 0.01489 0.01489 2.09965 D17 -2.03120 -0.00004 0.00000 0.01304 0.01304 -2.01816 D18 -0.00246 -0.00004 0.00000 0.01469 0.01469 0.01222 D19 -0.59931 0.00002 0.00000 0.00040 0.00040 -0.59891 D20 2.71508 -0.00003 0.00000 -0.00651 -0.00650 2.70858 D21 2.94889 -0.00001 0.00000 0.00018 0.00018 2.94907 D22 -0.01991 -0.00006 0.00000 -0.00672 -0.00672 -0.02663 D23 1.19788 0.00003 0.00000 -0.00464 -0.00465 1.19323 D24 -1.77091 -0.00002 0.00000 -0.01154 -0.01155 -1.78247 D25 -0.87317 -0.00010 0.00000 0.00898 0.00896 -0.86420 D26 1.06907 -0.00008 0.00000 0.01127 0.01125 1.08033 D27 -2.98168 -0.00007 0.00000 0.00946 0.00946 -2.97222 D28 -2.98122 -0.00002 0.00000 0.00813 0.00813 -2.97309 D29 -1.03898 0.00001 0.00000 0.01043 0.01042 -1.02856 D30 1.19345 0.00001 0.00000 0.00862 0.00862 1.20208 D31 1.18477 0.00002 0.00000 0.00939 0.00939 1.19415 D32 3.12700 0.00004 0.00000 0.01169 0.01168 3.13868 D33 -0.92375 0.00005 0.00000 0.00988 0.00988 -0.91387 D34 -0.00247 0.00005 0.00000 0.00554 0.00554 0.00306 D35 -2.97651 0.00004 0.00000 0.00824 0.00825 -2.96826 D36 2.96702 0.00010 0.00000 0.01232 0.01232 2.97934 D37 -0.00701 0.00010 0.00000 0.01503 0.01503 0.00802 D38 0.60061 0.00000 0.00000 -0.00187 -0.00187 0.59874 D39 -2.94704 -0.00002 0.00000 -0.00286 -0.00286 -2.94990 D40 -1.19441 -0.00005 0.00000 -0.00490 -0.00489 -1.19930 D41 -2.70925 0.00001 0.00000 -0.00458 -0.00459 -2.71384 D42 0.02629 -0.00001 0.00000 -0.00558 -0.00558 0.02071 D43 1.77891 -0.00005 0.00000 -0.00762 -0.00761 1.77131 D44 -0.57121 -0.00005 0.00000 -0.00870 -0.00870 -0.57991 D45 -2.73614 0.00000 0.00000 -0.00680 -0.00679 -2.74292 D46 1.53417 0.00002 0.00000 -0.00832 -0.00832 1.52585 D47 2.95829 -0.00002 0.00000 -0.00798 -0.00798 2.95031 D48 0.79336 0.00002 0.00000 -0.00607 -0.00607 0.78730 D49 -1.21952 0.00004 0.00000 -0.00759 -0.00759 -1.22711 D50 1.15559 -0.00010 0.00000 -0.01078 -0.01079 1.14479 D51 -1.00934 -0.00005 0.00000 -0.00888 -0.00888 -1.01822 D52 -3.02222 -0.00003 0.00000 -0.01040 -0.01041 -3.03263 D53 1.03306 0.00005 0.00000 0.01018 0.01019 1.04325 D54 2.97510 0.00013 0.00000 0.01058 0.01059 2.98568 D55 -1.19890 0.00004 0.00000 0.01027 0.01027 -1.18863 D56 -1.07498 0.00002 0.00000 0.01147 0.01149 -1.06349 D57 0.86706 0.00010 0.00000 0.01187 0.01188 0.87894 D58 2.97625 0.00001 0.00000 0.01156 0.01157 2.98782 D59 -3.13373 0.00000 0.00000 0.01034 0.01035 -3.12337 D60 -1.19169 0.00008 0.00000 0.01075 0.01075 -1.18094 D61 0.91750 -0.00001 0.00000 0.01043 0.01043 0.92793 D62 1.93824 0.00003 0.00000 0.00354 0.00352 1.94176 D63 -0.01044 0.00002 0.00000 0.00231 0.00232 -0.00812 D64 -2.68307 0.00000 0.00000 0.00567 0.00567 -2.67740 D65 -1.20682 0.00002 0.00000 0.00461 0.00460 -1.20222 D66 3.12769 0.00001 0.00000 0.00339 0.00340 3.13109 D67 0.45506 0.00000 0.00000 0.00675 0.00675 0.46181 D68 0.01589 0.00000 0.00000 -0.00274 -0.00275 0.01315 D69 -3.12297 0.00001 0.00000 -0.00359 -0.00360 -3.12656 D70 0.00290 0.00000 0.00000 -0.01068 -0.01069 -0.00779 D71 -1.84906 -0.00010 0.00000 -0.00953 -0.00953 -1.85859 D72 1.79448 -0.00004 0.00000 -0.00857 -0.00858 1.78591 D73 1.85297 0.00006 0.00000 -0.00211 -0.00211 1.85086 D74 0.00101 -0.00003 0.00000 -0.00096 -0.00096 0.00005 D75 -2.63863 0.00002 0.00000 0.00000 0.00000 -2.63863 D76 -1.79130 0.00006 0.00000 -0.00585 -0.00585 -1.79714 D77 2.63993 -0.00003 0.00000 -0.00470 -0.00469 2.63524 D78 0.00029 0.00002 0.00000 -0.00374 -0.00374 -0.00345 D79 -1.93925 -0.00003 0.00000 -0.00234 -0.00232 -1.94157 D80 1.20464 -0.00001 0.00000 -0.00129 -0.00128 1.20336 D81 0.00873 0.00003 0.00000 -0.00069 -0.00070 0.00804 D82 -3.13057 0.00005 0.00000 0.00036 0.00035 -3.13022 D83 2.68194 0.00001 0.00000 -0.00178 -0.00178 2.68016 D84 -0.45736 0.00003 0.00000 -0.00073 -0.00074 -0.45810 D85 -0.01526 -0.00002 0.00000 0.00215 0.00215 -0.01311 D86 3.12452 -0.00003 0.00000 0.00132 0.00133 3.12584 Item Value Threshold Converged? Maximum Force 0.001245 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.025897 0.001800 NO RMS Displacement 0.007415 0.001200 NO Predicted change in Energy=-7.250127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381416 -0.886827 -1.124557 2 6 0 1.762387 0.541251 -0.938042 3 6 0 2.374379 0.945242 0.247686 4 6 0 1.996455 0.311584 1.433717 5 6 0 1.030822 -0.691941 1.363199 6 6 0 0.977795 -1.580997 0.168380 7 1 0 0.554548 -0.974737 -1.880918 8 1 0 1.892366 1.128410 -1.861770 9 1 0 3.014278 1.838960 0.273728 10 1 0 2.329231 0.705104 2.404927 11 1 0 0.571644 -1.092882 2.281543 12 1 0 -0.048364 -2.027187 0.060882 13 1 0 1.679285 -2.440874 0.360043 14 1 0 2.270665 -1.417371 -1.567164 15 6 0 -1.021294 0.787112 -1.425828 16 6 0 -0.163998 1.353082 -0.348162 17 6 0 -0.538919 0.716678 0.853003 18 6 0 -1.627294 -0.241776 0.516233 19 8 0 -1.883909 -0.179277 -0.868456 20 1 0 0.243211 2.362809 -0.439448 21 1 0 -0.470129 1.146067 1.855326 22 8 0 -2.310210 -1.026893 1.154467 23 8 0 -1.130387 0.975077 -2.626330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489743 0.000000 3 C 2.495096 1.394165 0.000000 4 C 2.891233 2.394322 1.396789 0.000000 5 C 2.519887 2.711395 2.393718 1.394446 0.000000 6 C 1.521995 2.518669 2.887667 2.494115 1.490243 7 H 1.124064 2.155483 3.395447 3.836733 3.291065 8 H 2.205840 1.102235 2.171565 3.396804 3.802153 9 H 3.471506 2.172479 1.099491 2.171271 3.395071 10 H 3.986209 3.394644 2.171036 1.099476 2.173200 11 H 3.507094 3.801841 3.397114 2.172883 1.102250 12 H 2.179440 3.297506 3.839260 3.396441 2.154892 13 H 2.169753 3.253460 3.458550 2.971431 2.117922 14 H 1.126118 2.119043 2.981003 3.474157 3.263509 15 C 2.943781 2.836769 3.788964 4.184487 3.765296 16 C 2.829891 2.172093 2.639077 2.987870 2.922066 17 C 3.188990 2.921409 2.984285 2.632385 2.169930 18 C 3.487208 3.770674 4.182645 3.778828 2.825877 19 O 3.350905 3.717456 4.543494 4.538521 3.706585 20 H 3.510700 2.423750 2.650194 3.284834 3.633368 21 H 4.054698 3.626684 3.273540 2.637830 2.423492 22 O 4.340699 4.839805 5.163036 4.518502 3.364262 23 O 3.468596 3.377375 4.532576 5.167335 4.833852 6 7 8 9 10 6 C 0.000000 7 H 2.178603 0.000000 8 H 3.506969 2.492659 0.000000 9 H 3.981767 4.313891 2.514741 0.000000 10 H 3.472000 4.933542 4.309843 2.509369 0.000000 11 H 2.206507 4.164172 4.883185 4.312017 2.517358 12 H 1.124119 2.289485 4.173825 4.936819 4.314270 13 H 1.126149 2.904565 4.209709 4.484043 3.808039 14 H 2.170346 1.799840 2.590541 3.813861 4.503981 15 C 3.485082 2.407176 2.965795 4.503411 5.089934 16 C 3.190506 2.878262 2.563225 3.274792 3.770354 17 C 2.836977 3.395715 3.667515 3.770979 3.261117 18 C 2.949746 3.323252 4.463218 5.092392 4.485291 19 O 3.351000 2.757519 4.117884 5.419419 5.408117 20 H 4.057421 3.648832 2.503289 2.908926 3.897426 21 H 3.518401 4.416706 4.404373 3.888785 2.886680 22 O 3.477121 4.174101 5.603986 6.110564 5.107629 23 O 4.334553 2.682615 3.121714 5.131752 6.111906 11 12 13 14 15 11 H 0.000000 12 H 2.487704 0.000000 13 H 2.595403 1.801501 0.000000 14 H 4.219540 2.898329 2.260844 0.000000 15 C 4.451565 3.328240 4.571909 3.964431 0.000000 16 C 3.665960 3.406891 4.277073 3.884451 1.488840 17 C 2.559020 2.897740 3.890190 4.278450 2.330390 18 C 2.945510 2.426532 3.974153 4.573473 2.279791 19 O 4.097184 2.765442 4.395496 4.391077 1.410205 20 H 4.410607 4.428025 5.077092 4.435321 2.248275 21 H 2.505961 3.669803 4.440945 5.079036 3.346432 22 O 3.095115 2.704156 4.306567 5.342674 3.407322 23 O 5.591117 4.171987 5.336797 4.291013 1.220015 16 17 18 19 20 16 C 0.000000 17 C 1.410097 0.000000 18 C 2.330662 1.488828 0.000000 19 O 2.361552 2.361178 1.409654 0.000000 20 H 1.092566 2.234256 3.346038 3.342288 0.000000 21 H 2.234263 1.092592 2.249068 3.342799 2.693567 22 O 3.539548 2.503676 1.220707 2.234369 4.533277 23 O 2.503368 3.538696 3.406369 2.233931 2.931728 21 22 23 21 H 0.000000 22 O 2.932381 0.000000 23 O 4.533258 4.437825 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966074 0.769672 1.434053 2 6 0 -1.377068 1.355872 0.127612 3 6 0 -2.310528 0.691085 -0.666369 4 6 0 -2.304509 -0.705683 -0.661454 5 6 0 -1.367051 -1.355474 0.140684 6 6 0 -0.967525 -0.752293 1.443518 7 1 0 0.047222 1.153727 1.732805 8 1 0 -1.224239 2.442049 0.019048 9 1 0 -2.924328 1.242352 -1.393166 10 1 0 -2.907804 -1.266959 -1.389363 11 1 0 -1.202807 -2.441030 0.042989 12 1 0 0.041867 -1.135631 1.756288 13 1 0 -1.699184 -1.115754 2.218620 14 1 0 -1.687302 1.145053 2.213194 15 6 0 1.427521 1.139212 -0.239265 16 6 0 0.292704 0.704938 -1.099636 17 6 0 0.291355 -0.705158 -1.098418 18 6 0 1.425172 -1.140577 -0.237328 19 8 0 2.080802 -0.001264 0.271827 20 1 0 -0.063438 1.346319 -1.909260 21 1 0 -0.068819 -1.347240 -1.905737 22 8 0 1.883899 -2.220308 0.100131 23 8 0 1.888405 2.217515 0.097317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201513 0.8800089 0.6748392 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4851872456 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002161 0.000324 -0.000319 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504089059337E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050017 -0.000063268 0.000117477 2 6 -0.000109081 -0.000178891 -0.000188796 3 6 0.000167365 -0.000017514 -0.000127773 4 6 -0.000237552 -0.000108988 -0.000044691 5 6 0.000154708 -0.000048175 -0.000263645 6 6 -0.000075374 0.000141609 0.000346790 7 1 0.000122887 0.000109548 -0.000136602 8 1 -0.000070052 0.000017153 -0.000006230 9 1 -0.000132240 0.000104440 0.000053803 10 1 0.000083954 -0.000091258 0.000010006 11 1 0.000051787 0.000014670 -0.000011333 12 1 0.000057848 0.000072855 0.000087747 13 1 -0.000098663 -0.000066376 0.000036659 14 1 0.000071442 0.000068383 0.000057360 15 6 0.000201033 -0.000202322 0.001340362 16 6 -0.000411994 -0.000165090 0.000044910 17 6 -0.000427309 -0.000266953 -0.000433711 18 6 0.000042361 0.000055672 0.000112938 19 8 0.000528318 0.000274418 0.000237214 20 1 0.000104086 -0.000058592 -0.000031598 21 1 -0.000064378 -0.000037452 -0.000007537 22 8 0.000238056 0.000255877 -0.000248761 23 8 -0.000147183 0.000190257 -0.000944587 ------------------------------------------------------------------- Cartesian Forces: Max 0.001340362 RMS 0.000261115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000971952 RMS 0.000128261 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 39 40 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 --- -0.06550 0.00190 0.00408 0.00739 0.00844 Eigenvalues --- 0.01139 0.01203 0.01362 0.01827 0.01913 Eigenvalues --- 0.02535 0.02564 0.02781 0.03167 0.03296 Eigenvalues --- 0.03509 0.03573 0.03747 0.03878 0.03987 Eigenvalues --- 0.04203 0.04367 0.04643 0.05314 0.05881 Eigenvalues --- 0.06151 0.06460 0.06746 0.07293 0.08384 Eigenvalues --- 0.09175 0.10646 0.10743 0.11262 0.12969 Eigenvalues --- 0.13862 0.14542 0.16105 0.16669 0.24399 Eigenvalues --- 0.29681 0.32228 0.32467 0.36453 0.36800 Eigenvalues --- 0.38319 0.39785 0.39942 0.40260 0.40469 Eigenvalues --- 0.40553 0.40672 0.40979 0.41379 0.41782 Eigenvalues --- 0.45823 0.46064 0.50337 0.53522 0.63016 Eigenvalues --- 0.69150 0.98576 1.00403 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D41 R20 1 0.56116 0.55536 0.13766 -0.13580 -0.13068 D38 D44 D75 D19 D64 1 -0.13031 0.13018 -0.12790 0.12393 -0.12213 RFO step: Lambda0=8.987140497D-08 Lambda=-2.25593635D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00493245 RMS(Int)= 0.00001105 Iteration 2 RMS(Cart)= 0.00001343 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81521 -0.00013 0.00000 0.00000 0.00000 2.81520 R2 2.87615 0.00015 0.00000 0.00018 0.00019 2.87634 R3 2.12417 -0.00001 0.00000 -0.00008 -0.00008 2.12409 R4 2.12806 0.00000 0.00000 0.00009 0.00009 2.12815 R5 2.63459 -0.00004 0.00000 0.00039 0.00039 2.63498 R6 2.08292 0.00001 0.00000 0.00002 0.00002 2.08295 R7 4.10466 -0.00004 0.00000 -0.00316 -0.00316 4.10150 R8 2.63955 0.00004 0.00000 -0.00004 -0.00004 2.63951 R9 2.07774 0.00001 0.00000 -0.00001 -0.00001 2.07773 R10 2.63512 -0.00020 0.00000 -0.00015 -0.00015 2.63497 R11 2.07771 0.00000 0.00000 0.00002 0.00002 2.07773 R12 2.81615 -0.00036 0.00000 -0.00103 -0.00103 2.81512 R13 2.08295 -0.00004 0.00000 0.00001 0.00001 2.08296 R14 4.10057 0.00003 0.00000 0.00067 0.00068 4.10125 R15 2.12428 -0.00009 0.00000 -0.00020 -0.00020 2.12407 R16 2.12811 0.00000 0.00000 0.00004 0.00004 2.12816 R17 2.81350 -0.00055 0.00000 -0.00146 -0.00146 2.81204 R18 2.66490 -0.00043 0.00000 -0.00124 -0.00124 2.66366 R19 2.30549 0.00097 0.00000 0.00114 0.00114 2.30664 R20 2.66470 -0.00020 0.00000 0.00003 0.00003 2.66472 R21 2.06465 -0.00001 0.00000 0.00003 0.00003 2.06468 R22 2.81348 -0.00059 0.00000 -0.00146 -0.00146 2.81202 R23 2.06470 -0.00003 0.00000 -0.00001 -0.00001 2.06469 R24 2.66386 -0.00035 0.00000 -0.00009 -0.00009 2.66377 R25 2.30680 -0.00043 0.00000 -0.00037 -0.00037 2.30643 A1 1.98087 -0.00002 0.00000 0.00037 0.00036 1.98122 A2 1.92552 -0.00013 0.00000 -0.00167 -0.00166 1.92386 A3 1.87433 -0.00002 0.00000 -0.00130 -0.00129 1.87304 A4 1.91863 0.00013 0.00000 0.00197 0.00198 1.92061 A5 1.90543 0.00003 0.00000 -0.00026 -0.00025 1.90518 A6 1.85414 0.00000 0.00000 0.00084 0.00083 1.85497 A7 2.09038 -0.00002 0.00000 -0.00119 -0.00119 2.08919 A8 2.02181 0.00004 0.00000 0.00031 0.00031 2.02213 A9 1.73704 0.00001 0.00000 0.00464 0.00463 1.74168 A10 2.10207 0.00000 0.00000 0.00065 0.00065 2.10271 A11 1.62085 -0.00003 0.00000 -0.00234 -0.00234 1.61852 A12 1.70427 0.00000 0.00000 -0.00161 -0.00161 1.70266 A13 2.06228 -0.00005 0.00000 -0.00079 -0.00079 2.06149 A14 2.10733 0.00005 0.00000 0.00048 0.00048 2.10782 A15 2.10146 -0.00001 0.00000 -0.00021 -0.00021 2.10125 A16 2.06111 0.00004 0.00000 0.00038 0.00038 2.06148 A17 2.10110 0.00000 0.00000 0.00023 0.00023 2.10133 A18 2.10812 -0.00004 0.00000 -0.00033 -0.00033 2.10780 A19 2.08808 0.00005 0.00000 0.00094 0.00094 2.08902 A20 2.10380 -0.00001 0.00000 -0.00096 -0.00096 2.10283 A21 1.61648 -0.00001 0.00000 0.00195 0.00195 1.61843 A22 2.02212 -0.00004 0.00000 -0.00014 -0.00014 2.02199 A23 1.74469 0.00000 0.00000 -0.00250 -0.00251 1.74219 A24 1.70183 0.00002 0.00000 0.00088 0.00088 1.70271 A25 1.98184 0.00000 0.00000 -0.00058 -0.00059 1.98124 A26 1.91971 0.00005 0.00000 0.00072 0.00072 1.92043 A27 1.90460 0.00004 0.00000 0.00054 0.00055 1.90515 A28 1.92405 -0.00005 0.00000 0.00008 0.00008 1.92413 A29 1.87225 -0.00002 0.00000 0.00061 0.00061 1.87286 A30 1.85650 -0.00002 0.00000 -0.00143 -0.00143 1.85506 A31 1.90354 -0.00009 0.00000 -0.00026 -0.00026 1.90328 A32 2.35347 0.00006 0.00000 0.00016 0.00016 2.35362 A33 2.02617 0.00003 0.00000 0.00010 0.00010 2.02627 A34 1.74368 -0.00008 0.00000 -0.00526 -0.00526 1.73843 A35 1.87387 0.00003 0.00000 0.00131 0.00129 1.87517 A36 1.56297 0.00000 0.00000 0.00094 0.00094 1.56392 A37 1.86703 0.00002 0.00000 0.00018 0.00018 1.86721 A38 2.10070 -0.00002 0.00000 0.00072 0.00071 2.10142 A39 2.19860 0.00002 0.00000 0.00041 0.00041 2.19901 A40 1.87645 0.00000 0.00000 -0.00131 -0.00132 1.87513 A41 1.73565 -0.00005 0.00000 0.00209 0.00209 1.73775 A42 1.56467 0.00002 0.00000 -0.00022 -0.00022 1.56445 A43 1.86735 0.00003 0.00000 0.00001 0.00001 1.86736 A44 2.19857 -0.00001 0.00000 0.00003 0.00004 2.19861 A45 2.10196 -0.00001 0.00000 -0.00024 -0.00024 2.10171 A46 1.90364 -0.00011 0.00000 -0.00047 -0.00047 1.90317 A47 2.35287 0.00008 0.00000 0.00082 0.00082 2.35368 A48 2.02668 0.00002 0.00000 -0.00035 -0.00035 2.02633 A49 1.88312 0.00015 0.00000 0.00048 0.00048 1.88360 D1 0.56611 0.00001 0.00000 0.00738 0.00738 0.57349 D2 -2.96384 0.00004 0.00000 0.00691 0.00691 -2.95693 D3 -1.15973 0.00005 0.00000 0.00764 0.00765 -1.15209 D4 2.72813 0.00007 0.00000 0.00896 0.00896 2.73708 D5 -0.80182 0.00010 0.00000 0.00850 0.00849 -0.79333 D6 1.00228 0.00011 0.00000 0.00923 0.00923 1.01151 D7 -1.54152 -0.00001 0.00000 0.00836 0.00836 -1.53316 D8 1.21171 0.00002 0.00000 0.00790 0.00790 1.21961 D9 3.01581 0.00003 0.00000 0.00863 0.00863 3.02445 D10 0.00963 -0.00004 0.00000 -0.00919 -0.00919 0.00044 D11 2.17500 -0.00007 0.00000 -0.00896 -0.00896 2.16604 D12 -2.07780 -0.00004 0.00000 -0.00996 -0.00996 -2.08776 D13 -2.15612 0.00003 0.00000 -0.00879 -0.00879 -2.16492 D14 0.00924 0.00001 0.00000 -0.00856 -0.00856 0.00068 D15 2.03963 0.00003 0.00000 -0.00956 -0.00956 2.03007 D16 2.09965 -0.00005 0.00000 -0.01077 -0.01077 2.08888 D17 -2.01816 -0.00008 0.00000 -0.01054 -0.01054 -2.02870 D18 0.01222 -0.00006 0.00000 -0.01154 -0.01154 0.00068 D19 -0.59891 0.00003 0.00000 -0.00052 -0.00052 -0.59943 D20 2.70858 0.00008 0.00000 0.00300 0.00300 2.71158 D21 2.94907 0.00000 0.00000 0.00007 0.00007 2.94913 D22 -0.02663 0.00004 0.00000 0.00359 0.00359 -0.02304 D23 1.19323 0.00002 0.00000 0.00328 0.00327 1.19650 D24 -1.78247 0.00006 0.00000 0.00680 0.00679 -1.77567 D25 -0.86420 -0.00006 0.00000 -0.00666 -0.00666 -0.87086 D26 1.08033 -0.00007 0.00000 -0.00818 -0.00819 1.07214 D27 -2.97222 -0.00004 0.00000 -0.00707 -0.00708 -2.97930 D28 -2.97309 -0.00003 0.00000 -0.00564 -0.00564 -2.97873 D29 -1.02856 -0.00003 0.00000 -0.00717 -0.00717 -1.03573 D30 1.20208 -0.00001 0.00000 -0.00606 -0.00606 1.19602 D31 1.19415 -0.00002 0.00000 -0.00564 -0.00564 1.18851 D32 3.13868 -0.00002 0.00000 -0.00716 -0.00717 3.13151 D33 -0.91387 0.00000 0.00000 -0.00606 -0.00606 -0.91992 D34 0.00306 -0.00002 0.00000 -0.00330 -0.00330 -0.00023 D35 -2.96826 -0.00003 0.00000 -0.00516 -0.00516 -2.97342 D36 2.97934 -0.00006 0.00000 -0.00674 -0.00674 2.97260 D37 0.00802 -0.00007 0.00000 -0.00860 -0.00860 -0.00058 D38 0.59874 0.00003 0.00000 0.00127 0.00127 0.60001 D39 -2.94990 0.00001 0.00000 0.00079 0.00079 -2.94911 D40 -1.19930 0.00003 0.00000 0.00285 0.00286 -1.19644 D41 -2.71384 0.00004 0.00000 0.00320 0.00320 -2.71065 D42 0.02071 0.00003 0.00000 0.00271 0.00271 0.02342 D43 1.77131 0.00004 0.00000 0.00478 0.00478 1.77609 D44 -0.57991 0.00002 0.00000 0.00562 0.00562 -0.57429 D45 -2.74292 -0.00002 0.00000 0.00504 0.00504 -2.73788 D46 1.52585 0.00005 0.00000 0.00636 0.00636 1.53221 D47 2.95031 0.00002 0.00000 0.00628 0.00628 2.95659 D48 0.78730 -0.00001 0.00000 0.00570 0.00570 0.79300 D49 -1.22711 0.00006 0.00000 0.00702 0.00702 -1.22009 D50 1.14479 0.00002 0.00000 0.00667 0.00666 1.15145 D51 -1.01822 -0.00001 0.00000 0.00609 0.00608 -1.01214 D52 -3.03263 0.00005 0.00000 0.00740 0.00740 -3.02523 D53 1.04325 -0.00002 0.00000 -0.00656 -0.00656 1.03669 D54 2.98568 0.00000 0.00000 -0.00611 -0.00611 2.97958 D55 -1.18863 -0.00001 0.00000 -0.00620 -0.00620 -1.19483 D56 -1.06349 -0.00007 0.00000 -0.00759 -0.00758 -1.07107 D57 0.87894 -0.00005 0.00000 -0.00713 -0.00713 0.87182 D58 2.98782 -0.00007 0.00000 -0.00722 -0.00722 2.98060 D59 -3.12337 -0.00003 0.00000 -0.00707 -0.00706 -3.13044 D60 -1.18094 -0.00001 0.00000 -0.00661 -0.00661 -1.18755 D61 0.92793 -0.00002 0.00000 -0.00671 -0.00670 0.92123 D62 1.94176 -0.00002 0.00000 -0.00297 -0.00297 1.93878 D63 -0.00812 -0.00003 0.00000 -0.00235 -0.00235 -0.01048 D64 -2.67740 -0.00008 0.00000 -0.00487 -0.00488 -2.68228 D65 -1.20222 -0.00001 0.00000 -0.00384 -0.00385 -1.20607 D66 3.13109 -0.00002 0.00000 -0.00323 -0.00322 3.12786 D67 0.46181 -0.00007 0.00000 -0.00575 -0.00575 0.45606 D68 0.01315 0.00004 0.00000 0.00373 0.00372 0.01687 D69 -3.12656 0.00003 0.00000 0.00442 0.00441 -3.12215 D70 -0.00779 0.00003 0.00000 0.00723 0.00723 -0.00056 D71 -1.85859 0.00008 0.00000 0.00541 0.00541 -1.85319 D72 1.78591 0.00005 0.00000 0.00588 0.00588 1.79179 D73 1.85086 -0.00003 0.00000 0.00192 0.00192 1.85277 D74 0.00005 0.00001 0.00000 0.00009 0.00009 0.00015 D75 -2.63863 -0.00002 0.00000 0.00057 0.00057 -2.63806 D76 -1.79714 0.00001 0.00000 0.00472 0.00472 -1.79242 D77 2.63524 0.00005 0.00000 0.00290 0.00290 2.63814 D78 -0.00345 0.00002 0.00000 0.00337 0.00337 -0.00007 D79 -1.94157 0.00002 0.00000 0.00278 0.00279 -1.93878 D80 1.20336 -0.00001 0.00000 0.00237 0.00238 1.20574 D81 0.00804 0.00001 0.00000 0.00219 0.00219 0.01022 D82 -3.13022 -0.00002 0.00000 0.00178 0.00178 -3.12844 D83 2.68016 0.00003 0.00000 0.00184 0.00184 2.68200 D84 -0.45810 0.00000 0.00000 0.00143 0.00143 -0.45667 D85 -0.01311 -0.00003 0.00000 -0.00367 -0.00366 -0.01678 D86 3.12584 -0.00001 0.00000 -0.00334 -0.00334 3.12251 Item Value Threshold Converged? Maximum Force 0.000972 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.016847 0.001800 NO RMS Displacement 0.004932 0.001200 NO Predicted change in Energy=-1.127406D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381759 -0.889689 -1.122951 2 6 0 1.758103 0.540085 -0.940074 3 6 0 2.372491 0.946815 0.243720 4 6 0 1.999019 0.312502 1.430786 5 6 0 1.033040 -0.690828 1.363884 6 6 0 0.974987 -1.580874 0.170715 7 1 0 0.559200 -0.980845 -1.883547 8 1 0 1.883451 1.126323 -1.865041 9 1 0 3.007441 1.844090 0.268423 10 1 0 2.336906 0.704168 2.400995 11 1 0 0.577635 -1.090852 2.284508 12 1 0 -0.053187 -2.022443 0.064526 13 1 0 1.671421 -2.444751 0.362956 14 1 0 2.275277 -1.418344 -1.559300 15 6 0 -1.017660 0.790854 -1.424904 16 6 0 -0.163609 1.354286 -0.344400 17 6 0 -0.540429 0.714415 0.854343 18 6 0 -1.626639 -0.243685 0.513016 19 8 0 -1.877982 -0.179473 -0.872515 20 1 0 0.245247 2.363654 -0.432425 21 1 0 -0.474528 1.141386 1.857888 22 8 0 -2.311544 -1.030127 1.147097 23 8 0 -1.126422 0.983945 -2.625237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489742 0.000000 3 C 2.494411 1.394372 0.000000 4 C 2.889263 2.393911 1.396768 0.000000 5 C 2.519027 2.710920 2.393903 1.394368 0.000000 6 C 1.522094 2.519045 2.889214 2.494252 1.489699 7 H 1.124020 2.154237 3.395463 3.838050 3.294608 8 H 2.206059 1.102248 2.172155 3.396783 3.801473 9 H 3.471644 2.172957 1.099488 2.171121 3.394717 10 H 3.983827 3.394802 2.171170 1.099489 2.172942 11 H 3.506829 3.801498 3.396823 2.172228 1.102252 12 H 2.179978 3.294927 3.838297 3.395613 2.154396 13 H 2.170263 3.258013 3.465319 2.974899 2.117932 14 H 1.126167 2.118101 2.975619 3.465943 3.258441 15 C 2.944930 2.828923 3.781766 4.181404 3.765381 16 C 2.833677 2.170421 2.635095 2.985559 2.921078 17 C 3.190243 2.921228 2.985293 2.634885 2.170287 18 C 3.484848 3.765931 4.181250 3.781143 2.828039 19 O 3.345599 3.707214 4.536632 4.536339 3.706348 20 H 3.514644 2.423189 2.643817 3.279404 3.630041 21 H 4.056657 3.629710 3.278554 2.643463 2.423594 22 O 4.337433 4.835687 5.163775 4.523725 3.368733 23 O 3.472513 3.370055 4.524897 5.164353 4.835414 6 7 8 9 10 6 C 0.000000 7 H 2.180116 0.000000 8 H 3.506925 2.488803 0.000000 9 H 3.983817 4.313365 2.515991 0.000000 10 H 3.471366 4.935261 4.310789 2.509364 0.000000 11 H 2.205930 4.169547 4.882599 4.310735 2.516087 12 H 1.124011 2.292364 4.169955 4.935494 4.313471 13 H 1.126171 2.902901 4.214439 4.493111 3.809483 14 H 2.170282 1.800406 2.592746 3.810527 4.493639 15 C 3.484499 2.415731 2.953422 4.492004 5.089021 16 C 3.190126 2.888644 2.560229 3.266653 3.769937 17 C 2.834111 3.402813 3.666049 3.769198 3.266694 18 C 2.945114 3.326380 4.455649 5.088549 4.491389 19 O 3.345397 2.757578 4.103485 5.409612 5.409433 20 H 4.056549 3.659234 2.503416 2.896696 3.893224 21 H 3.515443 4.423889 4.406869 3.891568 2.896598 22 O 3.472452 4.174733 5.596537 6.109402 5.117433 23 O 4.337230 2.692922 3.107653 5.118783 6.110313 11 12 13 14 15 11 H 0.000000 12 H 2.488799 0.000000 13 H 2.592638 1.800466 0.000000 14 H 4.214748 2.902325 2.261243 0.000000 15 C 4.454831 3.326147 4.571296 3.967625 0.000000 16 C 3.665965 3.403192 4.277893 3.887367 1.488068 17 C 2.560162 2.889916 3.887683 4.278147 2.329927 18 C 2.952067 2.416790 3.967923 4.571571 2.279618 19 O 4.102129 2.757619 4.388182 4.388170 1.409547 20 H 4.407472 4.424237 5.078125 4.437835 2.248032 21 H 2.504383 3.661078 4.438501 5.078466 3.345832 22 O 3.105599 2.693850 4.298843 5.339871 3.406655 23 O 5.595908 4.174330 5.339774 4.298694 1.220620 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330049 1.488056 0.000000 19 O 2.360169 2.360111 1.409607 0.000000 20 H 1.092582 2.234512 3.346047 3.342047 0.000000 21 H 2.234294 1.092588 2.248213 3.342073 2.693984 22 O 3.538872 2.503194 1.220510 2.233925 4.533190 23 O 2.503274 3.538858 3.406747 2.233924 2.931467 21 22 23 21 H 0.000000 22 O 2.931777 0.000000 23 O 4.533009 4.437511 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965927 0.761541 1.438717 2 6 0 -1.370870 1.355576 0.133928 3 6 0 -2.306597 0.698093 -0.663821 4 6 0 -2.306370 -0.698675 -0.663383 5 6 0 -1.370243 -1.355344 0.134560 6 6 0 -0.965908 -0.760553 1.439145 7 1 0 0.044824 1.146870 1.744204 8 1 0 -1.212298 2.441411 0.030160 9 1 0 -2.914750 1.254026 -1.391805 10 1 0 -2.914738 -1.255338 -1.390632 11 1 0 -1.211227 -2.441188 0.031517 12 1 0 0.044703 -1.145493 1.745557 13 1 0 -1.693272 -1.129904 2.215536 14 1 0 -1.692763 1.131340 2.215383 15 6 0 1.425126 1.139642 -0.238338 16 6 0 0.292184 0.705134 -1.099727 17 6 0 0.292105 -0.704977 -1.099851 18 6 0 1.424809 -1.139977 -0.238416 19 8 0 2.076658 -0.000238 0.274499 20 1 0 -0.065920 1.347336 -1.907856 21 1 0 -0.066237 -1.346647 -1.908306 22 8 0 1.885702 -2.218959 0.097766 23 8 0 1.886618 2.218551 0.097656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200809 0.8809123 0.6754556 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5668498643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001393 -0.000002 0.000140 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196968307E-01 A.U. after 13 cycles NFock= 12 Conv=0.10D-07 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008198 0.000003131 -0.000011906 2 6 0.000015474 0.000025247 0.000005257 3 6 -0.000011531 -0.000001957 0.000014593 4 6 0.000022693 0.000025124 0.000003354 5 6 0.000009474 0.000001437 0.000056497 6 6 -0.000007935 -0.000018205 -0.000056033 7 1 -0.000011963 -0.000035311 0.000015984 8 1 -0.000003018 -0.000002657 -0.000005599 9 1 0.000013516 -0.000010567 -0.000004970 10 1 -0.000005503 0.000007213 -0.000002416 11 1 -0.000004371 0.000009436 0.000007564 12 1 -0.000004134 0.000005586 -0.000016357 13 1 -0.000001716 -0.000007128 -0.000010767 14 1 -0.000000050 -0.000004789 0.000007341 15 6 -0.000033172 0.000033163 -0.000239419 16 6 0.000053267 0.000058503 0.000022040 17 6 0.000092145 0.000063857 0.000073723 18 6 -0.000012815 -0.000017126 -0.000022718 19 8 -0.000108387 -0.000059689 -0.000044112 20 1 -0.000006858 0.000006118 0.000025163 21 1 -0.000004965 -0.000007635 0.000002357 22 8 -0.000027753 -0.000041315 0.000030220 23 8 0.000029405 -0.000032435 0.000150205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239419 RMS 0.000045596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000155459 RMS 0.000022490 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 13 14 15 17 18 19 20 21 22 24 26 27 28 29 30 31 32 33 34 35 36 37 39 40 41 43 44 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 --- -0.06552 0.00184 0.00418 0.00599 0.00856 Eigenvalues --- 0.01144 0.01200 0.01358 0.01839 0.01922 Eigenvalues --- 0.02534 0.02567 0.02776 0.03183 0.03301 Eigenvalues --- 0.03517 0.03568 0.03761 0.03869 0.03985 Eigenvalues --- 0.04202 0.04372 0.04632 0.05317 0.05890 Eigenvalues --- 0.06183 0.06518 0.06805 0.07306 0.08399 Eigenvalues --- 0.09234 0.10655 0.10751 0.11262 0.13019 Eigenvalues --- 0.13925 0.14595 0.16133 0.16755 0.24434 Eigenvalues --- 0.29707 0.32355 0.32510 0.36501 0.36867 Eigenvalues --- 0.38493 0.39795 0.39947 0.40264 0.40480 Eigenvalues --- 0.40557 0.40705 0.40984 0.41396 0.41843 Eigenvalues --- 0.45847 0.46094 0.50415 0.53554 0.63068 Eigenvalues --- 0.69208 0.98674 1.00647 Eigenvectors required to have negative eigenvalues: R7 R14 D77 D41 R20 1 -0.56061 -0.55334 -0.13853 0.13632 0.13088 D38 D44 D75 D19 D64 1 0.13075 -0.13062 0.12880 -0.12471 0.12343 RFO step: Lambda0=3.393849785D-11 Lambda=-3.13138684D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036241 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81520 0.00003 0.00000 0.00004 0.00004 2.81524 R2 2.87634 -0.00003 0.00000 -0.00002 -0.00002 2.87632 R3 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R4 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R5 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10150 0.00002 0.00000 -0.00005 -0.00005 4.10145 R8 2.63951 0.00000 0.00000 -0.00002 -0.00002 2.63949 R9 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R10 2.63497 0.00003 0.00000 0.00002 0.00002 2.63499 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.81512 0.00006 0.00000 0.00013 0.00013 2.81526 R13 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R14 4.10125 0.00000 0.00000 0.00020 0.00020 4.10145 R15 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R17 2.81204 0.00011 0.00000 0.00025 0.00025 2.81229 R18 2.66366 0.00008 0.00000 0.00017 0.00017 2.66383 R19 2.30664 -0.00016 0.00000 -0.00016 -0.00016 2.30647 R20 2.66472 0.00002 0.00000 0.00000 0.00000 2.66473 R21 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R22 2.81202 0.00011 0.00000 0.00027 0.00027 2.81229 R23 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R24 2.66377 0.00007 0.00000 0.00006 0.00006 2.66383 R25 2.30643 0.00006 0.00000 0.00005 0.00005 2.30648 A1 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A2 1.92386 0.00003 0.00000 0.00031 0.00031 1.92417 A3 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A4 1.92061 -0.00003 0.00000 -0.00032 -0.00032 1.92029 A5 1.90518 -0.00001 0.00000 -0.00004 -0.00004 1.90514 A6 1.85497 0.00000 0.00000 0.00007 0.00007 1.85504 A7 2.08919 0.00000 0.00000 -0.00013 -0.00013 2.08906 A8 2.02213 0.00000 0.00000 -0.00002 -0.00002 2.02210 A9 1.74168 0.00000 0.00000 0.00017 0.00017 1.74184 A10 2.10271 0.00000 0.00000 0.00009 0.00009 2.10280 A11 1.61852 0.00000 0.00000 0.00002 0.00002 1.61853 A12 1.70266 0.00000 0.00000 -0.00003 -0.00003 1.70263 A13 2.06149 0.00001 0.00000 0.00003 0.00003 2.06152 A14 2.10782 -0.00001 0.00000 -0.00002 -0.00002 2.10780 A15 2.10125 0.00000 0.00000 0.00003 0.00003 2.10128 A16 2.06148 -0.00001 0.00000 0.00004 0.00004 2.06152 A17 2.10133 0.00000 0.00000 -0.00005 -0.00005 2.10129 A18 2.10780 0.00001 0.00000 0.00000 0.00000 2.10780 A19 2.08902 -0.00001 0.00000 0.00005 0.00005 2.08907 A20 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A21 1.61843 0.00000 0.00000 0.00009 0.00009 1.61852 A22 2.02199 0.00001 0.00000 0.00010 0.00010 2.02208 A23 1.74219 -0.00001 0.00000 -0.00035 -0.00035 1.74183 A24 1.70271 0.00000 0.00000 -0.00006 -0.00006 1.70266 A25 1.98124 0.00000 0.00000 0.00001 0.00001 1.98126 A26 1.92043 -0.00001 0.00000 -0.00014 -0.00014 1.92030 A27 1.90515 -0.00001 0.00000 -0.00001 -0.00001 1.90514 A28 1.92413 0.00001 0.00000 0.00002 0.00002 1.92416 A29 1.87286 0.00000 0.00000 0.00015 0.00015 1.87301 A30 1.85506 0.00000 0.00000 -0.00004 -0.00004 1.85502 A31 1.90328 0.00002 0.00000 0.00002 0.00002 1.90330 A32 2.35362 -0.00001 0.00000 -0.00006 -0.00006 2.35356 A33 2.02627 0.00000 0.00000 0.00005 0.00005 2.02632 A34 1.73843 0.00000 0.00000 -0.00027 -0.00027 1.73816 A35 1.87517 -0.00001 0.00000 0.00001 0.00001 1.87517 A36 1.56392 0.00001 0.00000 0.00029 0.00029 1.56421 A37 1.86721 0.00000 0.00000 0.00006 0.00006 1.86726 A38 2.10142 0.00001 0.00000 0.00014 0.00014 2.10156 A39 2.19901 -0.00001 0.00000 -0.00023 -0.00023 2.19878 A40 1.87513 0.00000 0.00000 0.00002 0.00002 1.87515 A41 1.73775 0.00000 0.00000 0.00038 0.00038 1.73812 A42 1.56445 -0.00001 0.00000 -0.00019 -0.00019 1.56426 A43 1.86736 -0.00001 0.00000 -0.00010 -0.00010 1.86726 A44 2.19861 0.00001 0.00000 0.00018 0.00018 2.19879 A45 2.10171 0.00000 0.00000 -0.00017 -0.00017 2.10155 A46 1.90317 0.00003 0.00000 0.00014 0.00014 1.90330 A47 2.35368 -0.00002 0.00000 -0.00012 -0.00012 2.35357 A48 2.02633 -0.00001 0.00000 -0.00002 -0.00002 2.02631 A49 1.88360 -0.00004 0.00000 -0.00010 -0.00010 1.88350 D1 0.57349 0.00000 0.00000 0.00043 0.00043 0.57391 D2 -2.95693 0.00000 0.00000 0.00029 0.00029 -2.95664 D3 -1.15209 0.00000 0.00000 0.00034 0.00034 -1.15175 D4 2.73708 -0.00001 0.00000 0.00026 0.00026 2.73735 D5 -0.79333 -0.00001 0.00000 0.00012 0.00012 -0.79321 D6 1.01151 -0.00001 0.00000 0.00018 0.00018 1.01168 D7 -1.53316 0.00001 0.00000 0.00048 0.00048 -1.53268 D8 1.21961 0.00000 0.00000 0.00034 0.00034 1.21995 D9 3.02445 0.00000 0.00000 0.00039 0.00039 3.02484 D10 0.00044 0.00000 0.00000 -0.00053 -0.00053 -0.00008 D11 2.16604 0.00000 0.00000 -0.00059 -0.00059 2.16545 D12 -2.08776 0.00000 0.00000 -0.00072 -0.00072 -2.08848 D13 -2.16492 -0.00002 0.00000 -0.00070 -0.00070 -2.16562 D14 0.00068 -0.00001 0.00000 -0.00077 -0.00077 -0.00008 D15 2.03007 -0.00002 0.00000 -0.00090 -0.00090 2.02917 D16 2.08888 0.00000 0.00000 -0.00058 -0.00058 2.08830 D17 -2.02870 0.00001 0.00000 -0.00065 -0.00065 -2.02935 D18 0.00068 0.00000 0.00000 -0.00078 -0.00078 -0.00010 D19 -0.59943 -0.00001 0.00000 -0.00026 -0.00026 -0.59969 D20 2.71158 -0.00001 0.00000 -0.00056 -0.00056 2.71102 D21 2.94913 0.00000 0.00000 -0.00008 -0.00008 2.94905 D22 -0.02304 -0.00001 0.00000 -0.00039 -0.00039 -0.02343 D23 1.19650 0.00000 0.00000 -0.00008 -0.00008 1.19642 D24 -1.77567 -0.00001 0.00000 -0.00038 -0.00038 -1.77605 D25 -0.87086 0.00000 0.00000 -0.00042 -0.00042 -0.87128 D26 1.07214 0.00000 0.00000 -0.00046 -0.00046 1.07167 D27 -2.97930 -0.00001 0.00000 -0.00060 -0.00060 -2.97990 D28 -2.97873 0.00000 0.00000 -0.00032 -0.00032 -2.97905 D29 -1.03573 0.00000 0.00000 -0.00036 -0.00036 -1.03609 D30 1.19602 -0.00001 0.00000 -0.00050 -0.00050 1.19553 D31 1.18851 0.00000 0.00000 -0.00041 -0.00041 1.18810 D32 3.13151 0.00000 0.00000 -0.00045 -0.00045 3.13106 D33 -0.91992 -0.00001 0.00000 -0.00059 -0.00059 -0.92051 D34 -0.00023 0.00000 0.00000 0.00020 0.00020 -0.00003 D35 -2.97342 0.00000 0.00000 0.00027 0.00027 -2.97315 D36 2.97260 0.00001 0.00000 0.00050 0.00050 2.97310 D37 -0.00058 0.00001 0.00000 0.00056 0.00056 -0.00002 D38 0.60001 -0.00001 0.00000 -0.00032 -0.00032 0.59968 D39 -2.94911 0.00000 0.00000 0.00005 0.00005 -2.94906 D40 -1.19644 0.00000 0.00000 0.00003 0.00003 -1.19641 D41 -2.71065 -0.00001 0.00000 -0.00039 -0.00039 -2.71104 D42 0.02342 0.00000 0.00000 -0.00002 -0.00002 0.02340 D43 1.77609 0.00000 0.00000 -0.00004 -0.00004 1.77605 D44 -0.57429 0.00000 0.00000 0.00050 0.00050 -0.57379 D45 -2.73788 0.00001 0.00000 0.00065 0.00065 -2.73723 D46 1.53221 0.00000 0.00000 0.00060 0.00060 1.53281 D47 2.95659 0.00000 0.00000 0.00017 0.00017 2.95676 D48 0.79300 0.00000 0.00000 0.00032 0.00032 0.79332 D49 -1.22009 -0.00001 0.00000 0.00027 0.00027 -1.21982 D50 1.15145 0.00000 0.00000 0.00040 0.00040 1.15185 D51 -1.01214 0.00001 0.00000 0.00055 0.00055 -1.01159 D52 -3.02523 0.00000 0.00000 0.00050 0.00050 -3.02473 D53 1.03669 0.00000 0.00000 -0.00048 -0.00048 1.03621 D54 2.97958 -0.00001 0.00000 -0.00044 -0.00044 2.97914 D55 -1.19483 -0.00001 0.00000 -0.00061 -0.00061 -1.19544 D56 -1.07107 0.00001 0.00000 -0.00049 -0.00049 -1.07156 D57 0.87182 0.00000 0.00000 -0.00045 -0.00045 0.87137 D58 2.98060 0.00000 0.00000 -0.00062 -0.00062 2.97998 D59 -3.13044 0.00000 0.00000 -0.00049 -0.00049 -3.13093 D60 -1.18755 -0.00001 0.00000 -0.00045 -0.00045 -1.18800 D61 0.92123 -0.00001 0.00000 -0.00062 -0.00062 0.92061 D62 1.93878 0.00000 0.00000 0.00045 0.00045 1.93923 D63 -0.01048 0.00001 0.00000 0.00053 0.00053 -0.00994 D64 -2.68228 0.00001 0.00000 0.00066 0.00066 -2.68162 D65 -1.20607 0.00000 0.00000 0.00072 0.00072 -1.20534 D66 3.12786 0.00001 0.00000 0.00081 0.00081 3.12867 D67 0.45606 0.00001 0.00000 0.00093 0.00093 0.45699 D68 0.01687 -0.00001 0.00000 -0.00068 -0.00068 0.01619 D69 -3.12215 -0.00001 0.00000 -0.00090 -0.00090 -3.12305 D70 -0.00056 0.00000 0.00000 0.00049 0.00049 -0.00007 D71 -1.85319 0.00000 0.00000 0.00010 0.00010 -1.85308 D72 1.79179 0.00000 0.00000 0.00034 0.00034 1.79213 D73 1.85277 0.00000 0.00000 0.00022 0.00022 1.85299 D74 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D75 -2.63806 0.00000 0.00000 0.00007 0.00007 -2.63800 D76 -1.79242 0.00000 0.00000 0.00022 0.00022 -1.79221 D77 2.63814 0.00000 0.00000 -0.00017 -0.00017 2.63797 D78 -0.00007 0.00000 0.00000 0.00007 0.00007 -0.00001 D79 -1.93878 -0.00001 0.00000 -0.00038 -0.00038 -1.93916 D80 1.20574 0.00000 0.00000 -0.00038 -0.00038 1.20536 D81 0.01022 0.00000 0.00000 -0.00024 -0.00024 0.00998 D82 -3.12844 0.00000 0.00000 -0.00024 -0.00024 -3.12868 D83 2.68200 0.00000 0.00000 -0.00034 -0.00034 2.68165 D84 -0.45667 0.00000 0.00000 -0.00034 -0.00034 -0.45701 D85 -0.01678 0.00001 0.00000 0.00058 0.00058 -0.01620 D86 3.12251 0.00001 0.00000 0.00058 0.00058 3.12308 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001436 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.565520D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,7) 1.124 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1704 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4897 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,17) 2.1703 -DE/DX = 0.0 ! ! R15 R(6,12) 1.124 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4881 -DE/DX = 0.0001 ! ! R18 R(15,19) 1.4095 -DE/DX = 0.0001 ! ! R19 R(15,23) 1.2206 -DE/DX = -0.0002 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4881 -DE/DX = 0.0001 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0001 ! ! R25 R(18,22) 1.2205 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 113.5157 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.2289 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.3172 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.043 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.1586 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7015 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.8593 -DE/DX = 0.0 ! ! A9 A(1,2,16) 99.7907 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.4766 -DE/DX = 0.0 ! ! A11 A(3,2,16) 92.7341 -DE/DX = 0.0 ! ! A12 A(8,2,16) 97.5552 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1147 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.769 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.3929 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.1143 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.3974 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7678 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.6921 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.4835 -DE/DX = 0.0 ! ! A21 A(4,5,17) 92.7294 -DE/DX = 0.0 ! ! A22 A(6,5,11) 115.8513 -DE/DX = 0.0 ! ! A23 A(6,5,17) 99.8201 -DE/DX = 0.0 ! ! A24 A(11,5,17) 97.5583 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5169 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.0328 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.1568 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.2448 -DE/DX = 0.0 ! ! A29 A(5,6,13) 107.3068 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.2873 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0501 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.8527 -DE/DX = 0.0 ! ! A33 A(19,15,23) 116.0969 -DE/DX = 0.0 ! ! A34 A(2,16,15) 99.6044 -DE/DX = 0.0 ! ! A35 A(2,16,17) 107.4391 -DE/DX = 0.0 ! ! A36 A(2,16,20) 89.6059 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.983 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.4023 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.994 -DE/DX = 0.0 ! ! A40 A(5,17,16) 107.4373 -DE/DX = 0.0 ! ! A41 A(5,17,18) 99.5657 -DE/DX = 0.0 ! ! A42 A(5,17,21) 89.6365 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9917 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9711 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4194 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0435 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.8562 -DE/DX = 0.0 ! ! A48 A(19,18,22) 116.1001 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9222 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.8585 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.4194 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -66.0098 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 156.8233 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -45.4545 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 57.9551 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -87.8437 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 69.8785 -DE/DX = 0.0 ! ! D9 D(14,1,2,16) 173.2881 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0253 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 124.1051 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) -119.6198 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -124.0405 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0392 -DE/DX = 0.0 ! ! D15 D(7,1,6,13) 116.3143 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 119.6841 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -116.2362 -DE/DX = 0.0 ! ! D18 D(14,1,6,13) 0.0389 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -34.3447 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 155.3624 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 168.9729 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -1.32 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 68.5545 -DE/DX = 0.0 ! ! D24 D(16,2,3,9) -101.7385 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) -49.8967 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) 61.4289 -DE/DX = 0.0 ! ! D27 D(1,2,16,20) -170.7012 -DE/DX = 0.0 ! ! D28 D(3,2,16,15) -170.6684 -DE/DX = 0.0 ! ! D29 D(3,2,16,17) -59.3428 -DE/DX = 0.0 ! ! D30 D(3,2,16,20) 68.527 -DE/DX = 0.0 ! ! D31 D(8,2,16,15) 68.0968 -DE/DX = 0.0 ! ! D32 D(8,2,16,17) 179.4225 -DE/DX = 0.0 ! ! D33 D(8,2,16,20) -52.7077 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -0.0134 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -170.3642 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 170.3175 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -0.0332 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 34.3779 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -168.9713 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) -68.5509 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -155.3086 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 1.3421 -DE/DX = 0.0 ! ! D43 D(10,4,5,17) 101.7626 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.9045 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -156.8691 -DE/DX = 0.0 ! ! D46 D(4,5,6,13) 87.789 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 169.4002 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 45.4356 -DE/DX = 0.0 ! ! D49 D(11,5,6,13) -69.9063 -DE/DX = 0.0 ! ! D50 D(17,5,6,1) 65.9734 -DE/DX = 0.0 ! ! D51 D(17,5,6,12) -57.9912 -DE/DX = 0.0 ! ! D52 D(17,5,6,13) -173.3331 -DE/DX = 0.0 ! ! D53 D(4,5,17,16) 59.398 -DE/DX = 0.0 ! ! D54 D(4,5,17,18) 170.7171 -DE/DX = 0.0 ! ! D55 D(4,5,17,21) -68.4587 -DE/DX = 0.0 ! ! D56 D(6,5,17,16) -61.3676 -DE/DX = 0.0 ! ! D57 D(6,5,17,18) 49.9515 -DE/DX = 0.0 ! ! D58 D(6,5,17,21) 170.7757 -DE/DX = 0.0 ! ! D59 D(11,5,17,16) -179.3607 -DE/DX = 0.0 ! ! D60 D(11,5,17,18) -68.0417 -DE/DX = 0.0 ! ! D61 D(11,5,17,21) 52.7826 -DE/DX = 0.0 ! ! D62 D(19,15,16,2) 111.084 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.6002 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.6833 -DE/DX = 0.0 ! ! D65 D(23,15,16,2) -69.1025 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) 179.2133 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) 26.1302 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.9667 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) -178.8861 -DE/DX = 0.0 ! ! D70 D(2,16,17,5) -0.0322 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -106.1797 -DE/DX = 0.0 ! ! D72 D(2,16,17,21) 102.6619 -DE/DX = 0.0 ! ! D73 D(15,16,17,5) 106.1561 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0085 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.1499 -DE/DX = 0.0 ! ! D76 D(20,16,17,5) -102.6983 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.1542 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0042 -DE/DX = 0.0 ! ! D79 D(5,17,18,19) -111.0838 -DE/DX = 0.0 ! ! D80 D(5,17,18,22) 69.0838 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.5858 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) -179.2466 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.667 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) -26.1653 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.9613 -DE/DX = 0.0 ! ! D86 D(22,18,19,15) 178.9064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381759 -0.889689 -1.122951 2 6 0 1.758103 0.540085 -0.940074 3 6 0 2.372491 0.946815 0.243720 4 6 0 1.999019 0.312502 1.430786 5 6 0 1.033040 -0.690828 1.363884 6 6 0 0.974987 -1.580874 0.170715 7 1 0 0.559200 -0.980845 -1.883547 8 1 0 1.883451 1.126323 -1.865041 9 1 0 3.007441 1.844090 0.268423 10 1 0 2.336906 0.704168 2.400995 11 1 0 0.577635 -1.090852 2.284508 12 1 0 -0.053187 -2.022443 0.064526 13 1 0 1.671421 -2.444751 0.362956 14 1 0 2.275277 -1.418344 -1.559300 15 6 0 -1.017660 0.790854 -1.424904 16 6 0 -0.163609 1.354286 -0.344400 17 6 0 -0.540429 0.714415 0.854343 18 6 0 -1.626639 -0.243685 0.513016 19 8 0 -1.877982 -0.179473 -0.872515 20 1 0 0.245247 2.363654 -0.432425 21 1 0 -0.474528 1.141386 1.857888 22 8 0 -2.311544 -1.030127 1.147097 23 8 0 -1.126422 0.983945 -2.625237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489742 0.000000 3 C 2.494411 1.394372 0.000000 4 C 2.889263 2.393911 1.396768 0.000000 5 C 2.519027 2.710920 2.393903 1.394368 0.000000 6 C 1.522094 2.519045 2.889214 2.494252 1.489699 7 H 1.124020 2.154237 3.395463 3.838050 3.294608 8 H 2.206059 1.102248 2.172155 3.396783 3.801473 9 H 3.471644 2.172957 1.099488 2.171121 3.394717 10 H 3.983827 3.394802 2.171170 1.099489 2.172942 11 H 3.506829 3.801498 3.396823 2.172228 1.102252 12 H 2.179978 3.294927 3.838297 3.395613 2.154396 13 H 2.170263 3.258013 3.465319 2.974899 2.117932 14 H 1.126167 2.118101 2.975619 3.465943 3.258441 15 C 2.944930 2.828923 3.781766 4.181404 3.765381 16 C 2.833677 2.170421 2.635095 2.985559 2.921078 17 C 3.190243 2.921228 2.985293 2.634885 2.170287 18 C 3.484848 3.765931 4.181250 3.781143 2.828039 19 O 3.345599 3.707214 4.536632 4.536339 3.706348 20 H 3.514644 2.423189 2.643817 3.279404 3.630041 21 H 4.056657 3.629710 3.278554 2.643463 2.423594 22 O 4.337433 4.835687 5.163775 4.523725 3.368733 23 O 3.472513 3.370055 4.524897 5.164353 4.835414 6 7 8 9 10 6 C 0.000000 7 H 2.180116 0.000000 8 H 3.506925 2.488803 0.000000 9 H 3.983817 4.313365 2.515991 0.000000 10 H 3.471366 4.935261 4.310789 2.509364 0.000000 11 H 2.205930 4.169547 4.882599 4.310735 2.516087 12 H 1.124011 2.292364 4.169955 4.935494 4.313471 13 H 1.126171 2.902901 4.214439 4.493111 3.809483 14 H 2.170282 1.800406 2.592746 3.810527 4.493639 15 C 3.484499 2.415731 2.953422 4.492004 5.089021 16 C 3.190126 2.888644 2.560229 3.266653 3.769937 17 C 2.834111 3.402813 3.666049 3.769198 3.266694 18 C 2.945114 3.326380 4.455649 5.088549 4.491389 19 O 3.345397 2.757578 4.103485 5.409612 5.409433 20 H 4.056549 3.659234 2.503416 2.896696 3.893224 21 H 3.515443 4.423889 4.406869 3.891568 2.896598 22 O 3.472452 4.174733 5.596537 6.109402 5.117433 23 O 4.337230 2.692922 3.107653 5.118783 6.110313 11 12 13 14 15 11 H 0.000000 12 H 2.488799 0.000000 13 H 2.592638 1.800466 0.000000 14 H 4.214748 2.902325 2.261243 0.000000 15 C 4.454831 3.326147 4.571296 3.967625 0.000000 16 C 3.665965 3.403192 4.277893 3.887367 1.488068 17 C 2.560162 2.889916 3.887683 4.278147 2.329927 18 C 2.952067 2.416790 3.967923 4.571571 2.279618 19 O 4.102129 2.757619 4.388182 4.388170 1.409547 20 H 4.407472 4.424237 5.078125 4.437835 2.248032 21 H 2.504383 3.661078 4.438501 5.078466 3.345832 22 O 3.105599 2.693850 4.298843 5.339871 3.406655 23 O 5.595908 4.174330 5.339774 4.298694 1.220620 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330049 1.488056 0.000000 19 O 2.360169 2.360111 1.409607 0.000000 20 H 1.092582 2.234512 3.346047 3.342047 0.000000 21 H 2.234294 1.092588 2.248213 3.342073 2.693984 22 O 3.538872 2.503194 1.220510 2.233925 4.533190 23 O 2.503274 3.538858 3.406747 2.233924 2.931467 21 22 23 21 H 0.000000 22 O 2.931777 0.000000 23 O 4.533009 4.437511 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965927 0.761541 1.438717 2 6 0 -1.370870 1.355576 0.133928 3 6 0 -2.306597 0.698093 -0.663821 4 6 0 -2.306370 -0.698675 -0.663383 5 6 0 -1.370243 -1.355344 0.134560 6 6 0 -0.965908 -0.760553 1.439145 7 1 0 0.044824 1.146870 1.744204 8 1 0 -1.212298 2.441411 0.030160 9 1 0 -2.914750 1.254026 -1.391805 10 1 0 -2.914738 -1.255338 -1.390632 11 1 0 -1.211227 -2.441188 0.031517 12 1 0 0.044703 -1.145493 1.745557 13 1 0 -1.693272 -1.129904 2.215536 14 1 0 -1.692763 1.131340 2.215383 15 6 0 1.425126 1.139642 -0.238338 16 6 0 0.292184 0.705134 -1.099727 17 6 0 0.292105 -0.704977 -1.099851 18 6 0 1.424809 -1.139977 -0.238416 19 8 0 2.076658 -0.000238 0.274499 20 1 0 -0.065920 1.347336 -1.907856 21 1 0 -0.066237 -1.346647 -1.908306 22 8 0 1.885702 -2.218959 0.097766 23 8 0 1.886618 2.218551 0.097656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200809 0.8809123 0.6754556 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55562 -1.45669 -1.44455 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18111 -0.97170 -0.89237 -0.86946 Alpha occ. eigenvalues -- -0.83229 -0.81028 -0.67969 -0.66426 -0.65440 Alpha occ. eigenvalues -- -0.64680 -0.63203 -0.59048 -0.58331 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54274 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34276 Alpha virt. eigenvalues -- -0.04047 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10606 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15449 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15895 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151501 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080687 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080755 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151506 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.892500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861902 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859921 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859920 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892482 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897098 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677311 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205254 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205155 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677246 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264542 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829374 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829385 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263236 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263312 Mulliken charges: 1 1 C -0.151501 2 C -0.080687 3 C -0.149001 4 C -0.148930 5 C -0.080755 6 C -0.151506 7 H 0.107500 8 H 0.138098 9 H 0.140079 10 H 0.140080 11 H 0.138114 12 H 0.107518 13 H 0.102903 14 H 0.102902 15 C 0.322689 16 C -0.205254 17 C -0.205155 18 C 0.322754 19 O -0.264542 20 H 0.170626 21 H 0.170615 22 O -0.263236 23 O -0.263312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058900 2 C 0.057411 3 C -0.008922 4 C -0.008850 5 C 0.057359 6 C 0.058915 15 C 0.322689 16 C -0.034627 17 C -0.034540 18 C 0.322754 19 O -0.264542 22 O -0.263236 23 O -0.263312 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2729 Y= -0.0003 Z= -1.7783 Tot= 5.5647 N-N= 4.705668498643D+02 E-N=-8.432843658555D+02 KE=-4.715077090400D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C10H10O3|RMT13|16-Oct-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card R equired||0,1|C,1.3817590837,-0.8896889784,-1.1229505555|C,1.7581026651 ,0.5400849033,-0.9400743543|C,2.372491441,0.946815286,0.2437198793|C,1 .9990191824,0.312501994,1.4307855212|C,1.0330401773,-0.6908278233,1.36 38841601|C,0.9749867337,-1.5808735682,0.1707151579|H,0.5591997281,-0.9 80845324,-1.8835468502|H,1.8834509787,1.1263226633,-1.8650413065|H,3.0 074411287,1.8440904215,0.2684227294|H,2.3369055937,0.7041675673,2.4009 948609|H,0.5776353394,-1.0908515039,2.2845076937|H,-0.053186931,-2.022 4432124,0.0645258102|H,1.6714214632,-2.444750828,0.3629559531|H,2.2752 769032,-1.4183439483,-1.5593004373|C,-1.0176599429,0.7908540567,-1.424 9044567|C,-0.1636089705,1.3542861746,-0.3444003988|C,-0.5404291618,0.7 144154925,0.8543431538|C,-1.6266386639,-0.2436848223,0.5130157115|O,-1 .8779818836,-0.1794730149,-0.8725153811|H,0.2452473235,2.3636537106,-0 .4324245816|H,-0.4745277576,1.1413856975,1.857888048|O,-2.3115436159,- 1.0301269134,1.1470966377|O,-1.1264222643,0.98394509,-2.6252372248||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0504197|RMSD=9.962e-009|RMSF=4. 560e-005|Dipole=1.8901923,0.6106978,0.9205107|PG=C01 [X(C10H10O3)]||@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 2 minutes 13.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:33:37 2015. 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: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.3817590837,-0.8896889784,-1.1229505555 C,0,1.7581026651,0.5400849033,-0.9400743543 C,0,2.372491441,0.946815286,0.2437198793 C,0,1.9990191824,0.312501994,1.4307855212 C,0,1.0330401773,-0.6908278233,1.3638841601 C,0,0.9749867337,-1.5808735682,0.1707151579 H,0,0.5591997281,-0.980845324,-1.8835468502 H,0,1.8834509787,1.1263226633,-1.8650413065 H,0,3.0074411287,1.8440904215,0.2684227294 H,0,2.3369055937,0.7041675673,2.4009948609 H,0,0.5776353394,-1.0908515039,2.2845076937 H,0,-0.053186931,-2.0224432124,0.0645258102 H,0,1.6714214632,-2.444750828,0.3629559531 H,0,2.2752769032,-1.4183439483,-1.5593004373 C,0,-1.0176599429,0.7908540567,-1.4249044567 C,0,-0.1636089705,1.3542861746,-0.3444003988 C,0,-0.5404291618,0.7144154925,0.8543431538 C,0,-1.6266386639,-0.2436848223,0.5130157115 O,0,-1.8779818836,-0.1794730149,-0.8725153811 H,0,0.2452473235,2.3636537106,-0.4324245816 H,0,-0.4745277576,1.1413856975,1.857888048 O,0,-2.3115436159,-1.0301269134,1.1470966377 O,0,-1.1264222643,0.98394509,-2.6252372248 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5221 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.1262 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3944 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1022 calculate D2E/DX2 analytically ! ! R7 R(2,16) 2.1704 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3968 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.0995 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3944 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4897 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1023 calculate D2E/DX2 analytically ! ! R14 R(5,17) 2.1703 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.124 calculate D2E/DX2 analytically ! ! R16 R(6,13) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.4881 calculate D2E/DX2 analytically ! ! R18 R(15,19) 1.4095 calculate D2E/DX2 analytically ! ! R19 R(15,23) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4101 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(17,18) 1.4881 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(18,19) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(18,22) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5157 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.2289 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 107.3172 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.043 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 109.1586 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 106.282 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.7015 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 115.8593 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 99.7907 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 120.4766 calculate D2E/DX2 analytically ! ! A11 A(3,2,16) 92.7341 calculate D2E/DX2 analytically ! ! A12 A(8,2,16) 97.5552 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.1147 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 120.769 calculate D2E/DX2 analytically ! ! A15 A(4,3,9) 120.3929 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.1143 calculate D2E/DX2 analytically ! ! A17 A(3,4,10) 120.3974 calculate D2E/DX2 analytically ! ! A18 A(5,4,10) 120.7678 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 119.6921 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.4835 calculate D2E/DX2 analytically ! ! A21 A(4,5,17) 92.7294 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 115.8513 calculate D2E/DX2 analytically ! ! A23 A(6,5,17) 99.8201 calculate D2E/DX2 analytically ! ! A24 A(11,5,17) 97.5583 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 113.5169 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 110.0328 calculate D2E/DX2 analytically ! ! A27 A(1,6,13) 109.1568 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 110.2448 calculate D2E/DX2 analytically ! ! A29 A(5,6,13) 107.3068 calculate D2E/DX2 analytically ! ! A30 A(12,6,13) 106.2873 calculate D2E/DX2 analytically ! ! A31 A(16,15,19) 109.0501 calculate D2E/DX2 analytically ! ! A32 A(16,15,23) 134.8527 calculate D2E/DX2 analytically ! ! A33 A(19,15,23) 116.0969 calculate D2E/DX2 analytically ! ! A34 A(2,16,15) 99.6044 calculate D2E/DX2 analytically ! ! A35 A(2,16,17) 107.4391 calculate D2E/DX2 analytically ! ! A36 A(2,16,20) 89.6059 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 106.983 calculate D2E/DX2 analytically ! ! A38 A(15,16,20) 120.4023 calculate D2E/DX2 analytically ! ! A39 A(17,16,20) 125.994 calculate D2E/DX2 analytically ! ! A40 A(5,17,16) 107.4373 calculate D2E/DX2 analytically ! ! A41 A(5,17,18) 99.5657 calculate D2E/DX2 analytically ! ! A42 A(5,17,21) 89.6365 calculate D2E/DX2 analytically ! ! A43 A(16,17,18) 106.9917 calculate D2E/DX2 analytically ! ! A44 A(16,17,21) 125.9711 calculate D2E/DX2 analytically ! ! A45 A(18,17,21) 120.4194 calculate D2E/DX2 analytically ! ! A46 A(17,18,19) 109.0435 calculate D2E/DX2 analytically ! ! A47 A(17,18,22) 134.8562 calculate D2E/DX2 analytically ! ! A48 A(19,18,22) 116.1001 calculate D2E/DX2 analytically ! ! A49 A(15,19,18) 107.9222 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 32.8585 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -169.4194 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) -66.0098 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 156.8233 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -45.4545 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) 57.9551 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -87.8437 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,8) 69.8785 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,16) 173.2881 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0253 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 124.1051 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,13) -119.6198 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -124.0405 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) 0.0392 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,13) 116.3143 calculate D2E/DX2 analytically ! ! D16 D(14,1,6,5) 119.6841 calculate D2E/DX2 analytically ! ! D17 D(14,1,6,12) -116.2362 calculate D2E/DX2 analytically ! ! D18 D(14,1,6,13) 0.0389 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -34.3447 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 155.3624 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,4) 168.9729 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,9) -1.32 calculate D2E/DX2 analytically ! ! D23 D(16,2,3,4) 68.5545 calculate D2E/DX2 analytically ! ! D24 D(16,2,3,9) -101.7385 calculate D2E/DX2 analytically ! ! D25 D(1,2,16,15) -49.8967 calculate D2E/DX2 analytically ! ! D26 D(1,2,16,17) 61.4289 calculate D2E/DX2 analytically ! ! D27 D(1,2,16,20) -170.7012 calculate D2E/DX2 analytically ! ! D28 D(3,2,16,15) -170.6684 calculate D2E/DX2 analytically ! ! D29 D(3,2,16,17) -59.3428 calculate D2E/DX2 analytically ! ! D30 D(3,2,16,20) 68.527 calculate D2E/DX2 analytically ! ! D31 D(8,2,16,15) 68.0968 calculate D2E/DX2 analytically ! ! D32 D(8,2,16,17) 179.4225 calculate D2E/DX2 analytically ! ! D33 D(8,2,16,20) -52.7077 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,5) -0.0134 calculate D2E/DX2 analytically ! ! D35 D(2,3,4,10) -170.3642 calculate D2E/DX2 analytically ! ! D36 D(9,3,4,5) 170.3175 calculate D2E/DX2 analytically ! ! D37 D(9,3,4,10) -0.0332 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 34.3779 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -168.9713 calculate D2E/DX2 analytically ! ! D40 D(3,4,5,17) -68.5509 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,6) -155.3086 calculate D2E/DX2 analytically ! ! D42 D(10,4,5,11) 1.3421 calculate D2E/DX2 analytically ! ! D43 D(10,4,5,17) 101.7626 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -32.9045 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -156.8691 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,13) 87.789 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 169.4002 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,12) 45.4356 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,13) -69.9063 calculate D2E/DX2 analytically ! ! D50 D(17,5,6,1) 65.9734 calculate D2E/DX2 analytically ! ! D51 D(17,5,6,12) -57.9912 calculate D2E/DX2 analytically ! ! D52 D(17,5,6,13) -173.3331 calculate D2E/DX2 analytically ! ! D53 D(4,5,17,16) 59.398 calculate D2E/DX2 analytically ! ! D54 D(4,5,17,18) 170.7171 calculate D2E/DX2 analytically ! ! D55 D(4,5,17,21) -68.4587 calculate D2E/DX2 analytically ! ! D56 D(6,5,17,16) -61.3676 calculate D2E/DX2 analytically ! ! D57 D(6,5,17,18) 49.9515 calculate D2E/DX2 analytically ! ! D58 D(6,5,17,21) 170.7757 calculate D2E/DX2 analytically ! ! D59 D(11,5,17,16) -179.3607 calculate D2E/DX2 analytically ! ! D60 D(11,5,17,18) -68.0417 calculate D2E/DX2 analytically ! ! D61 D(11,5,17,21) 52.7826 calculate D2E/DX2 analytically ! ! D62 D(19,15,16,2) 111.084 calculate D2E/DX2 analytically ! ! D63 D(19,15,16,17) -0.6002 calculate D2E/DX2 analytically ! ! D64 D(19,15,16,20) -153.6833 calculate D2E/DX2 analytically ! ! D65 D(23,15,16,2) -69.1025 calculate D2E/DX2 analytically ! ! D66 D(23,15,16,17) 179.2133 calculate D2E/DX2 analytically ! ! D67 D(23,15,16,20) 26.1302 calculate D2E/DX2 analytically ! ! D68 D(16,15,19,18) 0.9667 calculate D2E/DX2 analytically ! ! D69 D(23,15,19,18) -178.8861 calculate D2E/DX2 analytically ! ! D70 D(2,16,17,5) -0.0322 calculate D2E/DX2 analytically ! ! D71 D(2,16,17,18) -106.1797 calculate D2E/DX2 analytically ! ! D72 D(2,16,17,21) 102.6619 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,5) 106.1561 calculate D2E/DX2 analytically ! ! D74 D(15,16,17,18) 0.0085 calculate D2E/DX2 analytically ! ! D75 D(15,16,17,21) -151.1499 calculate D2E/DX2 analytically ! ! D76 D(20,16,17,5) -102.6983 calculate D2E/DX2 analytically ! ! D77 D(20,16,17,18) 151.1542 calculate D2E/DX2 analytically ! ! D78 D(20,16,17,21) -0.0042 calculate D2E/DX2 analytically ! ! D79 D(5,17,18,19) -111.0838 calculate D2E/DX2 analytically ! ! D80 D(5,17,18,22) 69.0838 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,19) 0.5858 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,22) -179.2466 calculate D2E/DX2 analytically ! ! D83 D(21,17,18,19) 153.667 calculate D2E/DX2 analytically ! ! D84 D(21,17,18,22) -26.1653 calculate D2E/DX2 analytically ! ! D85 D(17,18,19,15) -0.9613 calculate D2E/DX2 analytically ! ! D86 D(22,18,19,15) 178.9064 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381759 -0.889689 -1.122951 2 6 0 1.758103 0.540085 -0.940074 3 6 0 2.372491 0.946815 0.243720 4 6 0 1.999019 0.312502 1.430786 5 6 0 1.033040 -0.690828 1.363884 6 6 0 0.974987 -1.580874 0.170715 7 1 0 0.559200 -0.980845 -1.883547 8 1 0 1.883451 1.126323 -1.865041 9 1 0 3.007441 1.844090 0.268423 10 1 0 2.336906 0.704168 2.400995 11 1 0 0.577635 -1.090852 2.284508 12 1 0 -0.053187 -2.022443 0.064526 13 1 0 1.671421 -2.444751 0.362956 14 1 0 2.275277 -1.418344 -1.559300 15 6 0 -1.017660 0.790854 -1.424904 16 6 0 -0.163609 1.354286 -0.344400 17 6 0 -0.540429 0.714415 0.854343 18 6 0 -1.626639 -0.243685 0.513016 19 8 0 -1.877982 -0.179473 -0.872515 20 1 0 0.245247 2.363654 -0.432425 21 1 0 -0.474528 1.141386 1.857888 22 8 0 -2.311544 -1.030127 1.147097 23 8 0 -1.126422 0.983945 -2.625237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489742 0.000000 3 C 2.494411 1.394372 0.000000 4 C 2.889263 2.393911 1.396768 0.000000 5 C 2.519027 2.710920 2.393903 1.394368 0.000000 6 C 1.522094 2.519045 2.889214 2.494252 1.489699 7 H 1.124020 2.154237 3.395463 3.838050 3.294608 8 H 2.206059 1.102248 2.172155 3.396783 3.801473 9 H 3.471644 2.172957 1.099488 2.171121 3.394717 10 H 3.983827 3.394802 2.171170 1.099489 2.172942 11 H 3.506829 3.801498 3.396823 2.172228 1.102252 12 H 2.179978 3.294927 3.838297 3.395613 2.154396 13 H 2.170263 3.258013 3.465319 2.974899 2.117932 14 H 1.126167 2.118101 2.975619 3.465943 3.258441 15 C 2.944930 2.828923 3.781766 4.181404 3.765381 16 C 2.833677 2.170421 2.635095 2.985559 2.921078 17 C 3.190243 2.921228 2.985293 2.634885 2.170287 18 C 3.484848 3.765931 4.181250 3.781143 2.828039 19 O 3.345599 3.707214 4.536632 4.536339 3.706348 20 H 3.514644 2.423189 2.643817 3.279404 3.630041 21 H 4.056657 3.629710 3.278554 2.643463 2.423594 22 O 4.337433 4.835687 5.163775 4.523725 3.368733 23 O 3.472513 3.370055 4.524897 5.164353 4.835414 6 7 8 9 10 6 C 0.000000 7 H 2.180116 0.000000 8 H 3.506925 2.488803 0.000000 9 H 3.983817 4.313365 2.515991 0.000000 10 H 3.471366 4.935261 4.310789 2.509364 0.000000 11 H 2.205930 4.169547 4.882599 4.310735 2.516087 12 H 1.124011 2.292364 4.169955 4.935494 4.313471 13 H 1.126171 2.902901 4.214439 4.493111 3.809483 14 H 2.170282 1.800406 2.592746 3.810527 4.493639 15 C 3.484499 2.415731 2.953422 4.492004 5.089021 16 C 3.190126 2.888644 2.560229 3.266653 3.769937 17 C 2.834111 3.402813 3.666049 3.769198 3.266694 18 C 2.945114 3.326380 4.455649 5.088549 4.491389 19 O 3.345397 2.757578 4.103485 5.409612 5.409433 20 H 4.056549 3.659234 2.503416 2.896696 3.893224 21 H 3.515443 4.423889 4.406869 3.891568 2.896598 22 O 3.472452 4.174733 5.596537 6.109402 5.117433 23 O 4.337230 2.692922 3.107653 5.118783 6.110313 11 12 13 14 15 11 H 0.000000 12 H 2.488799 0.000000 13 H 2.592638 1.800466 0.000000 14 H 4.214748 2.902325 2.261243 0.000000 15 C 4.454831 3.326147 4.571296 3.967625 0.000000 16 C 3.665965 3.403192 4.277893 3.887367 1.488068 17 C 2.560162 2.889916 3.887683 4.278147 2.329927 18 C 2.952067 2.416790 3.967923 4.571571 2.279618 19 O 4.102129 2.757619 4.388182 4.388170 1.409547 20 H 4.407472 4.424237 5.078125 4.437835 2.248032 21 H 2.504383 3.661078 4.438501 5.078466 3.345832 22 O 3.105599 2.693850 4.298843 5.339871 3.406655 23 O 5.595908 4.174330 5.339774 4.298694 1.220620 16 17 18 19 20 16 C 0.000000 17 C 1.410111 0.000000 18 C 2.330049 1.488056 0.000000 19 O 2.360169 2.360111 1.409607 0.000000 20 H 1.092582 2.234512 3.346047 3.342047 0.000000 21 H 2.234294 1.092588 2.248213 3.342073 2.693984 22 O 3.538872 2.503194 1.220510 2.233925 4.533190 23 O 2.503274 3.538858 3.406747 2.233924 2.931467 21 22 23 21 H 0.000000 22 O 2.931777 0.000000 23 O 4.533009 4.437511 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.965927 0.761541 1.438717 2 6 0 -1.370870 1.355576 0.133928 3 6 0 -2.306597 0.698093 -0.663821 4 6 0 -2.306370 -0.698675 -0.663383 5 6 0 -1.370243 -1.355344 0.134560 6 6 0 -0.965908 -0.760553 1.439145 7 1 0 0.044824 1.146870 1.744204 8 1 0 -1.212298 2.441411 0.030160 9 1 0 -2.914750 1.254026 -1.391805 10 1 0 -2.914738 -1.255338 -1.390632 11 1 0 -1.211227 -2.441188 0.031517 12 1 0 0.044703 -1.145493 1.745557 13 1 0 -1.693272 -1.129904 2.215536 14 1 0 -1.692763 1.131340 2.215383 15 6 0 1.425126 1.139642 -0.238338 16 6 0 0.292184 0.705134 -1.099727 17 6 0 0.292105 -0.704977 -1.099851 18 6 0 1.424809 -1.139977 -0.238416 19 8 0 2.076658 -0.000238 0.274499 20 1 0 -0.065920 1.347336 -1.907856 21 1 0 -0.066237 -1.346647 -1.908306 22 8 0 1.885702 -2.218959 0.097766 23 8 0 1.886618 2.218551 0.097656 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200809 0.8809123 0.6754556 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5668498643 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rmt13\Year 3 Computational\Transition States\Diels Alder Cycloaddition\cyclohex_mal_exo_opt_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=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504196968361E-01 A.U. after 2 cycles NFock= 1 Conv=0.89D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.48D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.75D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55562 -1.45669 -1.44455 -1.36911 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18111 -0.97170 -0.89237 -0.86946 Alpha occ. eigenvalues -- -0.83229 -0.81028 -0.67969 -0.66426 -0.65440 Alpha occ. eigenvalues -- -0.64680 -0.63203 -0.59048 -0.58331 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54274 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48020 -0.46965 -0.45538 -0.45529 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34276 Alpha virt. eigenvalues -- -0.04047 -0.02013 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06704 0.09316 0.10606 0.11563 0.11889 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13248 0.13831 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15449 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15895 0.16387 0.17567 0.18171 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22627 0.22980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151501 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080687 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149001 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080755 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151506 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.892500 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861902 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859921 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859920 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861886 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892482 13 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897097 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897098 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677312 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.205254 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205155 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.677246 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.264542 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.829374 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829385 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263236 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.263312 Mulliken charges: 1 1 C -0.151501 2 C -0.080687 3 C -0.149001 4 C -0.148930 5 C -0.080755 6 C -0.151506 7 H 0.107500 8 H 0.138098 9 H 0.140079 10 H 0.140080 11 H 0.138114 12 H 0.107518 13 H 0.102903 14 H 0.102902 15 C 0.322688 16 C -0.205254 17 C -0.205155 18 C 0.322754 19 O -0.264542 20 H 0.170626 21 H 0.170615 22 O -0.263236 23 O -0.263312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058900 2 C 0.057411 3 C -0.008922 4 C -0.008850 5 C 0.057359 6 C 0.058915 15 C 0.322688 16 C -0.034627 17 C -0.034540 18 C 0.322754 19 O -0.264542 22 O -0.263236 23 O -0.263312 APT charges: 1 1 C -0.063196 2 C -0.119264 3 C -0.157256 4 C -0.156956 5 C -0.119553 6 C -0.063202 7 H 0.057122 8 H 0.098345 9 H 0.140651 10 H 0.140661 11 H 0.098366 12 H 0.057141 13 H 0.058140 14 H 0.058157 15 C 1.155045 16 C -0.136290 17 C -0.135991 18 C 1.155076 19 O -0.819589 20 H 0.094475 21 H 0.094456 22 O -0.718155 23 O -0.718201 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052083 2 C -0.020918 3 C -0.016606 4 C -0.016296 5 C -0.021187 6 C 0.052079 15 C 1.155045 16 C -0.041815 17 C -0.041535 18 C 1.155076 19 O -0.819589 22 O -0.718155 23 O -0.718201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2729 Y= -0.0003 Z= -1.7783 Tot= 5.5647 N-N= 4.705668498643D+02 E-N=-8.432843658583D+02 KE=-4.715077090456D+01 Exact polarizability: 112.810 0.011 122.742 7.066 -0.005 70.264 Approx polarizability: 87.613 0.013 117.869 8.106 -0.007 51.675 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.1703 -4.1228 -3.1935 -2.0131 -0.0046 0.2015 Low frequencies --- 0.3572 60.8024 123.8511 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3288861 16.5305101 8.9809530 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.1703 60.8024 123.8511 Red. masses -- 7.0448 4.4896 7.1650 Frc consts -- 2.7379 0.0098 0.0648 IR Inten -- 96.8687 0.5525 0.0414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.04 0.04 0.00 2 6 0.32 -0.07 -0.16 -0.10 0.04 -0.12 0.15 0.06 -0.03 3 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 4 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 5 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 6 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.05 0.04 0.00 7 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 8 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 9 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 10 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 11 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 12 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 13 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 14 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 15 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 16 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 17 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 19 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 20 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 4 5 6 A A A Frequencies -- 139.1972 167.4164 218.9519 Red. masses -- 8.3588 14.4178 4.4394 Frc consts -- 0.0954 0.2381 0.1254 IR Inten -- 4.1434 0.3691 0.2173 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 -0.04 -0.09 2 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 -0.11 -0.15 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 -0.09 -0.07 4 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 -0.09 0.07 5 6 0.17 0.00 -0.02 0.08 0.00 0.00 -0.19 -0.11 0.15 6 6 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 -0.04 0.10 7 1 0.24 0.01 -0.05 0.10 0.00 0.00 0.22 -0.20 -0.16 8 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 -0.10 -0.16 9 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 -0.09 -0.10 10 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 -0.09 0.10 11 1 0.18 0.01 -0.04 0.08 0.00 -0.01 -0.17 -0.10 0.16 12 1 0.24 -0.01 -0.05 0.10 0.00 0.01 -0.22 -0.20 0.16 13 1 0.26 0.01 -0.02 0.10 0.00 0.00 -0.24 0.18 0.11 14 1 0.26 -0.01 -0.02 0.10 0.00 0.00 0.24 0.18 -0.11 15 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 0.07 0.03 16 6 0.03 0.00 -0.20 0.01 0.00 -0.08 0.01 0.10 0.00 17 6 0.03 0.00 -0.20 0.01 0.00 -0.08 -0.01 0.10 0.00 18 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 0.07 -0.03 19 8 -0.14 0.00 0.01 -0.52 0.00 0.59 0.00 0.04 0.00 20 1 0.04 0.01 -0.20 0.05 0.00 -0.10 0.15 0.09 -0.07 21 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 -0.15 0.09 0.07 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 -0.04 0.05 -0.08 23 8 -0.29 0.01 0.19 0.15 0.00 -0.29 0.04 0.05 0.08 7 8 9 A A A Frequencies -- 234.7508 257.8301 359.4053 Red. masses -- 3.8326 1.9098 3.0035 Frc consts -- 0.1244 0.0748 0.2286 IR Inten -- 3.3476 0.1317 2.8150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 4 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 5 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 6 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 7 1 -0.15 -0.01 0.26 0.27 -0.11 -0.29 -0.20 0.00 0.24 8 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 9 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 10 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 11 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 12 1 -0.15 0.01 0.27 -0.27 -0.11 0.28 -0.20 0.00 0.24 13 1 -0.23 -0.01 0.05 -0.40 0.21 -0.14 -0.33 -0.01 -0.12 14 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 15 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.05 16 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.14 18 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 19 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 20 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 23 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 10 11 12 A A A Frequencies -- 390.6784 446.5787 500.8182 Red. masses -- 11.0275 7.0441 2.1241 Frc consts -- 0.9917 0.8277 0.3139 IR Inten -- 19.5736 0.0285 0.0490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.05 0.07 0.00 0.02 0.00 0.02 2 6 0.04 -0.01 -0.05 0.10 -0.01 -0.05 -0.08 0.03 0.07 3 6 -0.06 0.00 0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 4 6 -0.06 0.00 0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 5 6 0.04 0.01 -0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 6 6 -0.03 0.00 -0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 7 1 -0.06 0.01 0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 8 1 0.12 -0.03 -0.10 0.02 0.01 -0.05 -0.10 0.03 0.08 9 1 -0.15 0.00 0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 10 1 -0.15 0.00 0.14 0.14 0.04 -0.18 -0.42 -0.06 0.40 11 1 0.12 0.03 -0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 12 1 -0.06 -0.01 0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 13 1 -0.10 0.01 -0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 14 1 -0.10 -0.01 -0.08 0.04 0.14 -0.04 0.17 0.01 0.16 15 6 0.13 -0.01 0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 16 6 0.16 -0.02 0.10 -0.21 0.02 0.29 0.00 0.01 0.04 17 6 0.16 0.02 0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 18 6 0.13 0.01 0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 19 8 0.24 0.00 0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 20 1 0.20 0.02 0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 21 1 0.20 -0.02 0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 22 8 -0.31 -0.28 -0.25 0.02 0.01 0.15 0.02 0.01 0.03 23 8 -0.31 0.28 -0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 13 14 15 A A A Frequencies -- 554.9645 581.9451 601.5226 Red. masses -- 6.2306 5.5740 5.5641 Frc consts -- 1.1306 1.1122 1.1862 IR Inten -- 17.4609 0.4723 1.3414 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.05 0.05 0.21 0.21 -0.05 0.03 -0.18 2 6 0.01 0.00 0.03 0.10 -0.07 0.12 0.03 0.31 -0.04 3 6 0.05 -0.02 0.00 0.12 -0.18 0.16 0.14 0.02 0.16 4 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 0.14 -0.02 0.16 5 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 0.03 -0.31 -0.04 6 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 -0.05 -0.03 -0.18 7 1 0.03 0.02 0.04 0.02 0.19 0.32 -0.12 -0.02 0.08 8 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 0.03 0.30 -0.06 9 1 0.15 0.00 -0.08 0.19 -0.03 0.21 -0.03 -0.19 0.13 10 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 -0.03 0.19 0.13 11 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 0.03 -0.30 -0.06 12 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 -0.12 0.02 0.08 13 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 -0.22 0.13 -0.24 14 1 0.05 0.05 0.07 -0.01 0.14 0.19 -0.22 -0.13 -0.24 15 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 -0.09 0.00 0.09 16 6 -0.19 -0.14 -0.01 0.06 0.01 -0.02 -0.04 -0.01 0.04 17 6 0.19 -0.14 0.01 -0.06 0.01 0.02 -0.04 0.01 0.04 18 6 0.23 0.13 0.06 -0.07 -0.01 0.03 -0.09 0.00 0.09 19 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 -0.07 20 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 -0.03 0.00 0.04 21 1 0.35 -0.34 0.10 -0.04 0.03 0.00 -0.03 0.00 0.04 22 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 0.02 0.01 -0.02 23 8 0.18 -0.10 0.10 -0.02 0.02 0.00 0.02 -0.01 -0.02 16 17 18 A A A Frequencies -- 674.1916 698.1716 734.5952 Red. masses -- 6.7845 12.1766 6.0655 Frc consts -- 1.8169 3.4970 1.9285 IR Inten -- 9.2617 0.8865 4.7946 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 2 6 0.02 -0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 0.02 3 6 -0.05 0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 4 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 5 6 0.02 0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 -0.02 6 6 0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 7 1 -0.02 0.09 0.14 0.00 0.00 0.00 0.01 -0.01 0.01 8 1 0.23 -0.17 -0.13 0.01 0.02 0.01 0.12 -0.04 -0.10 9 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 -0.03 0.00 0.03 10 1 0.06 -0.06 -0.07 0.02 0.01 -0.01 0.03 0.00 -0.03 11 1 0.23 0.17 -0.13 0.01 -0.02 0.01 -0.12 -0.04 0.10 12 1 -0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 13 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 14 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 15 6 -0.27 -0.03 0.32 0.06 -0.39 -0.05 -0.09 0.06 0.30 16 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 0.23 -0.20 -0.07 17 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 -0.23 -0.20 0.07 18 6 -0.27 0.03 0.33 0.06 0.39 -0.05 0.09 0.06 -0.30 19 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 0.03 0.00 20 1 0.29 0.08 -0.12 0.01 0.25 0.13 0.42 -0.22 -0.16 21 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 -0.42 -0.22 0.16 22 8 0.05 0.05 -0.08 -0.13 0.37 -0.07 -0.09 0.11 0.02 23 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 0.09 0.11 -0.02 19 20 21 A A A Frequencies -- 771.5429 802.3499 819.7739 Red. masses -- 5.8288 1.1455 1.2140 Frc consts -- 2.0443 0.4345 0.4807 IR Inten -- 7.5895 72.0953 0.3854 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 -0.02 0.08 0.00 -0.02 2 6 0.02 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 0.00 3 6 0.04 -0.03 0.02 -0.04 0.01 0.05 -0.01 0.01 -0.01 4 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 -0.01 -0.01 -0.01 5 6 -0.02 0.03 0.00 0.01 0.01 -0.01 -0.01 0.03 0.00 6 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 0.08 0.00 -0.02 7 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 -0.15 0.27 0.31 8 1 -0.19 0.06 0.10 0.40 -0.09 -0.26 -0.03 -0.03 0.01 9 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 0.05 0.02 -0.05 10 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 0.05 -0.02 -0.04 11 1 0.19 0.06 -0.10 0.40 0.09 -0.26 -0.03 0.03 0.01 12 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 -0.15 -0.27 0.31 13 1 0.05 -0.02 0.06 0.06 -0.03 0.03 -0.32 0.26 -0.24 14 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 -0.32 -0.26 -0.24 15 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 16 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 -0.01 -0.01 0.02 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 -0.01 0.01 0.02 18 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 0.01 0.00 -0.01 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 1 0.23 0.22 -0.34 -0.14 0.00 0.09 -0.22 0.04 0.16 21 1 -0.23 0.22 0.34 -0.14 0.00 0.09 -0.22 -0.04 0.16 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 877.5843 891.9852 971.1163 Red. masses -- 1.5091 1.1531 1.4860 Frc consts -- 0.6848 0.5406 0.8257 IR Inten -- 1.2851 13.6304 1.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 -0.07 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 -0.01 0.05 0.01 3 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 -0.03 0.09 4 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 -0.03 -0.09 5 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 0.01 0.05 -0.01 6 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 0.07 7 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 -0.02 -0.02 0.05 8 1 -0.51 0.18 0.28 -0.24 0.06 0.09 0.18 0.01 -0.15 9 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 0.25 -0.03 -0.13 10 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 -0.25 -0.03 0.13 11 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 -0.18 0.01 0.15 12 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 0.02 -0.02 -0.05 13 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 0.11 0.00 0.18 14 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 -0.11 0.00 -0.18 15 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 16 6 0.00 -0.04 0.02 0.00 0.02 -0.01 0.06 -0.01 -0.02 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 -0.06 -0.01 0.02 18 6 -0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 -0.41 0.16 0.32 21 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 0.41 0.16 -0.32 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 25 26 27 A A A Frequencies -- 976.7801 984.8780 996.8782 Red. masses -- 1.3220 1.4597 2.0529 Frc consts -- 0.7432 0.8342 1.2020 IR Inten -- 0.0544 2.7336 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 2 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 3 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 4 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 5 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 6 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 7 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 8 1 0.37 -0.05 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 9 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 10 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 11 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 12 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 13 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 14 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 15 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 16 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 17 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 18 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 19 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.29 -0.11 -0.22 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.29 -0.11 0.22 22 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1730 1063.8804 1069.1700 Red. masses -- 1.6380 2.0721 2.1167 Frc consts -- 1.0827 1.3818 1.4256 IR Inten -- 0.0636 1.9176 18.9602 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 2 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 3 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 4 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 5 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 6 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 7 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.13 8 1 0.17 -0.03 -0.17 -0.31 0.08 -0.41 -0.06 0.00 0.06 9 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 10 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 11 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 0.06 0.00 -0.06 12 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.13 13 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.03 -0.02 14 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.03 0.02 15 6 0.00 0.00 -0.02 0.00 0.01 0.01 -0.03 -0.03 -0.05 16 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 17 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 -0.08 -0.03 -0.08 18 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 19 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 20 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 23 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 31 32 33 A A A Frequencies -- 1096.0274 1099.8662 1101.8893 Red. masses -- 1.1630 5.3500 1.6991 Frc consts -- 0.8231 3.8132 1.2155 IR Inten -- 3.3071 2.7694 9.3839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.02 -0.01 0.10 2 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.06 0.08 -0.08 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 5 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 -0.06 0.08 0.08 6 6 0.00 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.01 -0.10 7 1 -0.02 0.03 -0.03 0.01 -0.01 0.01 0.07 -0.26 0.12 8 1 0.13 -0.01 0.04 -0.16 0.00 -0.09 -0.15 0.11 -0.02 9 1 -0.01 0.00 0.01 0.02 -0.03 -0.02 -0.15 -0.36 -0.20 10 1 -0.01 0.00 0.01 0.02 0.03 -0.02 0.15 -0.36 0.20 11 1 0.13 0.01 0.04 -0.16 0.00 -0.09 0.15 0.11 0.02 12 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 -0.07 -0.26 -0.12 13 1 0.01 0.11 0.04 0.00 -0.11 -0.04 -0.12 -0.17 -0.27 14 1 0.01 -0.11 0.04 0.00 0.11 -0.04 0.12 -0.17 0.27 15 6 0.03 0.00 0.00 -0.02 -0.07 -0.04 0.00 -0.01 0.00 16 6 -0.05 0.03 -0.03 0.24 -0.01 0.20 0.04 -0.02 -0.01 17 6 -0.05 -0.03 -0.03 0.24 0.01 0.20 -0.04 -0.02 0.01 18 6 0.03 0.00 0.00 -0.02 0.07 -0.04 0.00 -0.01 0.00 19 8 -0.02 0.00 -0.01 -0.24 0.00 -0.18 0.00 0.03 0.00 20 1 0.32 0.56 0.22 0.36 0.20 0.33 -0.11 0.09 0.14 21 1 0.32 -0.56 0.22 0.36 -0.21 0.33 0.11 0.09 -0.14 22 8 0.01 -0.03 0.01 -0.07 0.13 -0.04 0.00 -0.01 0.00 23 8 0.01 0.03 0.01 -0.07 -0.13 -0.04 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1160.5801 1167.4915 1182.3831 Red. masses -- 1.1602 1.1564 1.2247 Frc consts -- 0.9207 0.9287 1.0088 IR Inten -- 1.3448 3.2071 0.6728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 2 6 0.03 -0.03 -0.01 -0.01 0.00 0.01 -0.02 -0.04 0.04 3 6 0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 4 6 0.03 0.03 0.03 0.00 -0.01 0.00 0.04 0.02 0.03 5 6 0.03 0.03 -0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 6 6 -0.05 0.00 -0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 7 1 -0.09 0.35 -0.30 0.07 -0.41 0.07 0.02 -0.08 -0.01 8 1 -0.12 -0.02 -0.08 0.06 0.00 0.12 -0.20 -0.05 -0.38 9 1 0.03 -0.01 0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 10 1 0.03 0.01 0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 11 1 -0.12 0.02 -0.08 -0.06 0.00 -0.12 -0.20 0.05 -0.38 12 1 -0.09 -0.35 -0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 13 1 0.09 0.38 0.29 0.02 0.51 0.17 -0.05 -0.10 -0.12 14 1 0.09 -0.39 0.29 -0.01 0.51 -0.17 -0.05 0.10 -0.12 15 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 6 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 20 1 -0.09 -0.03 0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 21 1 -0.09 0.03 0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 37 38 39 A A A Frequencies -- 1198.8320 1203.1058 1208.4616 Red. masses -- 1.4564 1.5021 2.0678 Frc consts -- 1.2332 1.2810 1.7792 IR Inten -- 88.8128 0.8601 166.0457 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.04 0.03 -0.01 -0.01 0.01 2 6 0.01 0.01 0.02 0.03 0.09 -0.02 -0.02 -0.01 -0.01 3 6 0.00 -0.02 0.01 -0.07 0.05 -0.04 0.00 0.01 -0.01 4 6 0.00 -0.02 -0.01 -0.07 -0.05 -0.04 0.00 0.01 0.01 5 6 -0.01 0.01 -0.02 0.03 -0.09 -0.02 0.02 -0.01 0.01 6 6 -0.01 0.01 0.01 0.00 -0.04 0.03 0.01 -0.01 -0.01 7 1 -0.03 0.18 -0.06 -0.01 0.06 0.04 0.04 -0.19 0.07 8 1 0.31 0.01 0.47 0.11 0.10 0.22 -0.25 -0.01 -0.41 9 1 -0.11 -0.27 -0.09 0.21 0.55 0.10 0.10 0.25 0.09 10 1 0.11 -0.27 0.09 0.21 -0.55 0.10 -0.10 0.25 -0.09 11 1 -0.31 0.01 -0.47 0.11 -0.10 0.21 0.25 -0.01 0.41 12 1 0.03 0.18 0.06 -0.01 -0.06 0.04 -0.04 -0.19 -0.07 13 1 0.01 0.04 0.04 0.07 0.10 0.15 0.01 0.02 0.01 14 1 -0.01 0.04 -0.04 0.07 -0.10 0.15 -0.01 0.02 -0.01 15 6 0.05 -0.06 0.05 0.00 0.00 0.00 0.08 -0.10 0.07 16 6 -0.01 0.02 -0.02 0.02 0.01 0.00 -0.01 0.03 -0.02 17 6 0.01 0.02 0.02 0.02 -0.01 0.00 0.01 0.03 0.02 18 6 -0.05 -0.06 -0.05 0.00 0.00 0.00 -0.08 -0.10 -0.07 19 8 0.00 0.11 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 20 1 -0.11 -0.12 -0.08 -0.07 -0.01 0.03 -0.21 -0.21 -0.11 21 1 0.11 -0.12 0.08 -0.07 0.01 0.03 0.21 -0.21 0.12 22 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 23 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 40 41 42 A A A Frequencies -- 1242.7166 1304.2211 1335.8993 Red. masses -- 1.1071 2.6391 1.3208 Frc consts -- 1.0074 2.6449 1.3888 IR Inten -- 3.2020 0.0611 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 4 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 5 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 6 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 7 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 8 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 9 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 10 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 11 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 12 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 13 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 14 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 15 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 16 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.8383 1401.5500 1409.4362 Red. masses -- 8.1337 1.1166 3.5017 Frc consts -- 9.2836 1.2923 4.0985 IR Inten -- 220.2653 5.3824 1.5334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 2 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 4 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 5 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 6 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 7 1 -0.06 0.04 0.13 -0.23 0.24 0.39 0.05 -0.27 0.27 8 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 9 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 10 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 11 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 12 1 -0.07 -0.05 0.13 0.23 0.25 -0.40 0.05 0.27 0.27 13 1 0.11 -0.08 0.05 -0.35 0.26 -0.19 0.07 0.19 0.18 14 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.19 15 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 21 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1960 1442.4513 1470.7766 Red. masses -- 1.1215 2.2887 6.0566 Frc consts -- 1.3233 2.8056 7.7192 IR Inten -- 3.2267 2.8781 95.7976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 2 6 0.00 -0.01 0.00 -0.02 0.07 -0.08 0.02 0.06 0.18 3 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 4 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 5 6 0.00 0.01 0.00 0.02 0.08 0.08 0.02 -0.06 0.18 6 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 7 1 -0.23 0.24 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 8 1 0.00 -0.01 -0.01 0.05 0.07 0.03 0.13 0.01 -0.11 9 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 10 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 11 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 0.13 -0.01 -0.11 12 1 -0.23 -0.23 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 13 1 0.35 -0.25 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 14 1 0.35 0.26 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 15 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 19 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 20 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 21 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1544.1822 1665.7005 1691.8194 Red. masses -- 4.5795 9.5870 8.3921 Frc consts -- 6.4338 15.6722 14.1523 IR Inten -- 1.9131 14.3376 17.1356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 0.01 -0.08 2 6 0.17 0.01 0.22 -0.11 -0.12 -0.17 0.26 0.13 0.31 3 6 -0.09 0.23 -0.08 0.14 0.44 0.12 -0.25 -0.19 -0.23 4 6 -0.09 -0.24 -0.08 0.14 -0.44 0.12 0.25 -0.19 0.23 5 6 0.17 -0.01 0.22 -0.11 0.12 -0.16 -0.26 0.13 -0.31 6 6 -0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 0.01 0.08 7 1 -0.03 0.12 -0.13 -0.01 -0.08 0.11 0.01 0.05 -0.15 8 1 -0.25 0.05 -0.29 -0.10 -0.10 -0.08 -0.04 0.15 -0.13 9 1 -0.26 -0.15 -0.23 -0.08 0.02 0.00 0.02 0.31 -0.03 10 1 -0.26 0.15 -0.23 -0.08 -0.02 0.00 -0.02 0.31 0.03 11 1 -0.25 -0.05 -0.29 -0.10 0.10 -0.08 0.04 0.15 0.13 12 1 -0.03 -0.12 -0.13 -0.01 0.08 0.11 -0.01 0.05 0.15 13 1 0.00 -0.08 -0.05 0.04 0.08 0.08 0.03 0.01 0.04 14 1 0.00 0.08 -0.05 0.04 -0.08 0.08 -0.03 0.01 -0.04 15 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 -0.01 -0.07 0.00 -0.01 0.33 0.03 0.01 0.00 -0.01 17 6 -0.01 0.07 0.00 -0.01 -0.33 0.03 -0.01 0.00 0.01 18 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.07 -0.02 0.01 -0.09 0.05 -0.18 0.01 0.00 0.00 21 1 0.07 0.02 0.01 -0.09 -0.05 -0.18 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5837 2175.9710 2980.7323 Red. masses -- 13.1563 12.8704 1.0869 Frc consts -- 34.1378 35.9045 5.6898 IR Inten -- 632.3695 202.5554 0.0431 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 -0.06 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 7 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 12 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 13 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 14 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 15 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 16 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 -0.14 0.32 -0.10 0.00 0.00 0.00 23 8 -0.15 -0.34 -0.11 -0.13 -0.31 -0.10 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.3989 3071.9468 3073.1938 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8521 IR Inten -- 17.1056 11.7155 4.7103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.06 0.00 0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 7 1 0.38 0.16 0.13 0.50 0.18 0.14 0.49 0.17 0.13 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.38 -0.16 0.14 0.50 -0.18 0.13 -0.50 0.18 -0.13 13 1 0.34 0.19 -0.39 -0.30 -0.13 0.29 0.31 0.14 -0.31 14 1 0.34 -0.19 -0.39 -0.30 0.13 0.30 -0.30 0.14 0.30 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2058 3166.3734 3186.6541 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.6747 4.6830 32.5386 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 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 3 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 4 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 5 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.10 0.68 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 9 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 10 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 11 1 -0.10 0.69 0.07 0.10 -0.67 -0.07 0.02 -0.11 -0.01 12 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8543 3224.4785 3230.5743 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6196 6.6846 IR Inten -- 59.2416 46.3255 82.8187 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 9 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 10 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 11 1 -0.02 0.14 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.42 0.52 21 1 -0.01 -0.02 -0.02 -0.24 -0.42 -0.52 0.23 0.41 0.52 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.198022048.718472671.88738 X 1.00000 0.00000 0.00255 Y 0.00000 1.00000 0.00000 Z -0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04228 0.03242 Rotational constants (GHZ): 1.22008 0.88091 0.67546 1 imaginary frequencies ignored. Zero-point vibrational energy 486516.3 (Joules/Mol) 116.28019 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.48 178.19 200.27 240.87 315.02 (Kelvin) 337.75 370.96 517.10 562.10 642.53 720.56 798.47 837.29 865.46 970.01 1004.51 1056.92 1110.08 1154.40 1179.47 1262.65 1283.37 1397.22 1405.37 1417.02 1434.28 1523.91 1530.68 1538.30 1576.94 1582.46 1585.37 1669.81 1679.76 1701.18 1724.85 1731.00 1738.70 1787.99 1876.48 1922.06 2002.54 2016.52 2027.86 2036.15 2075.36 2116.12 2221.73 2396.57 2434.15 3019.39 3130.73 4288.60 4321.22 4419.84 4421.63 4554.02 4555.70 4584.88 4599.55 4639.30 4648.07 Zero-point correction= 0.185304 (Hartree/Particle) Thermal correction to Energy= 0.195305 Thermal correction to Enthalpy= 0.196249 Thermal correction to Gibbs Free Energy= 0.149540 Sum of electronic and zero-point Energies= 0.134885 Sum of electronic and thermal Energies= 0.144885 Sum of electronic and thermal Enthalpies= 0.145830 Sum of electronic and thermal Free Energies= 0.099120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.556 39.240 98.308 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.778 33.278 26.398 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164625D-68 -68.783504 -158.379871 Total V=0 0.282074D+17 16.450363 37.878361 Vib (Bot) 0.173050D-82 -82.761830 -190.566155 Vib (Bot) 1 0.339598D+01 0.530965 1.222592 Vib (Bot) 2 0.164853D+01 0.217097 0.499885 Vib (Bot) 3 0.146109D+01 0.164677 0.379183 Vib (Bot) 4 0.120475D+01 0.080897 0.186271 Vib (Bot) 5 0.903808D+00 -0.043924 -0.101139 Vib (Bot) 6 0.837252D+00 -0.077144 -0.177631 Vib (Bot) 7 0.754134D+00 -0.122552 -0.282186 Vib (Bot) 8 0.510185D+00 -0.292272 -0.672982 Vib (Bot) 9 0.459314D+00 -0.337891 -0.778022 Vib (Bot) 10 0.385067D+00 -0.414464 -0.954339 Vib (Bot) 11 0.327931D+00 -0.484218 -1.114952 Vib (Bot) 12 0.281430D+00 -0.550629 -1.267871 Vib (Bot) 13 0.261339D+00 -0.582795 -1.341935 Vib (Bot) 14 0.247848D+00 -0.605815 -1.394942 Vib (V=0) 0.296509D+03 2.472038 5.692077 Vib (V=0) 1 0.393259D+01 0.594678 1.369298 Vib (V=0) 2 0.222269D+01 0.346879 0.798718 Vib (V=0) 3 0.204427D+01 0.310539 0.715043 Vib (V=0) 4 0.180438D+01 0.256329 0.590220 Vib (V=0) 5 0.153289D+01 0.185512 0.427157 Vib (V=0) 6 0.147519D+01 0.168847 0.388785 Vib (V=0) 7 0.140483D+01 0.147624 0.339916 Vib (V=0) 8 0.121434D+01 0.084342 0.194205 Vib (V=0) 9 0.117895D+01 0.071494 0.164622 Vib (V=0) 10 0.113109D+01 0.053498 0.123183 Vib (V=0) 11 0.109795D+01 0.040581 0.093441 Vib (V=0) 12 0.107376D+01 0.030908 0.071168 Vib (V=0) 13 0.106418D+01 0.027015 0.062204 Vib (V=0) 14 0.105806D+01 0.024509 0.056435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101861D+07 6.008010 13.833954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008199 0.000003131 -0.000011906 2 6 0.000015472 0.000025247 0.000005256 3 6 -0.000011529 -0.000001958 0.000014596 4 6 0.000022694 0.000025128 0.000003352 5 6 0.000009469 0.000001437 0.000056496 6 6 -0.000007934 -0.000018206 -0.000056032 7 1 -0.000011963 -0.000035311 0.000015984 8 1 -0.000003017 -0.000002657 -0.000005599 9 1 0.000013516 -0.000010567 -0.000004970 10 1 -0.000005503 0.000007213 -0.000002416 11 1 -0.000004371 0.000009436 0.000007564 12 1 -0.000004134 0.000005586 -0.000016357 13 1 -0.000001716 -0.000007128 -0.000010767 14 1 -0.000000050 -0.000004789 0.000007340 15 6 -0.000033172 0.000033166 -0.000239419 16 6 0.000053270 0.000058503 0.000022038 17 6 0.000092147 0.000063853 0.000073724 18 6 -0.000012816 -0.000017125 -0.000022720 19 8 -0.000108386 -0.000059693 -0.000044110 20 1 -0.000006858 0.000006118 0.000025163 21 1 -0.000004965 -0.000007635 0.000002357 22 8 -0.000027755 -0.000041314 0.000030219 23 8 0.000029404 -0.000032434 0.000150205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239419 RMS 0.000045596 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000155460 RMS 0.000022490 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 --- -0.06891 0.00192 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03671 0.03788 0.03817 Eigenvalues --- 0.03884 0.04446 0.04967 0.04989 0.06277 Eigenvalues --- 0.06519 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09241 0.11053 0.11084 0.11594 0.12006 Eigenvalues --- 0.13308 0.14384 0.16822 0.17317 0.25818 Eigenvalues --- 0.30816 0.31428 0.31613 0.32108 0.33641 Eigenvalues --- 0.34307 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37297 0.38079 0.38894 0.39483 0.40236 Eigenvalues --- 0.40631 0.43492 0.50266 0.53257 0.60958 Eigenvalues --- 0.67513 1.17531 1.18473 Eigenvectors required to have negative eigenvalues: R14 R7 R20 D77 D75 1 -0.56840 -0.56826 0.14906 -0.13634 0.13623 R5 R10 R8 D38 D19 1 0.13099 0.13098 -0.12990 0.11397 -0.11396 Angle between quadratic step and forces= 76.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038281 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81520 0.00003 0.00000 0.00004 0.00004 2.81524 R2 2.87634 -0.00003 0.00000 -0.00003 -0.00003 2.87632 R3 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R4 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R5 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R6 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R7 4.10150 0.00002 0.00000 -0.00005 -0.00005 4.10145 R8 2.63951 0.00000 0.00000 -0.00001 -0.00001 2.63950 R9 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R10 2.63497 0.00003 0.00000 0.00002 0.00002 2.63499 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.81512 0.00006 0.00000 0.00012 0.00012 2.81524 R13 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R14 4.10125 0.00000 0.00000 0.00021 0.00021 4.10145 R15 2.12407 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R17 2.81204 0.00011 0.00000 0.00023 0.00023 2.81227 R18 2.66366 0.00008 0.00000 0.00016 0.00016 2.66382 R19 2.30664 -0.00016 0.00000 -0.00016 -0.00016 2.30648 R20 2.66472 0.00002 0.00000 0.00000 0.00000 2.66472 R21 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R22 2.81202 0.00011 0.00000 0.00025 0.00025 2.81227 R23 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 R24 2.66377 0.00007 0.00000 0.00005 0.00005 2.66382 R25 2.30643 0.00006 0.00000 0.00005 0.00005 2.30648 A1 1.98122 0.00000 0.00000 0.00003 0.00003 1.98125 A2 1.92386 0.00003 0.00000 0.00030 0.00030 1.92416 A3 1.87304 0.00000 0.00000 -0.00004 -0.00004 1.87300 A4 1.92061 -0.00003 0.00000 -0.00031 -0.00031 1.92031 A5 1.90518 -0.00001 0.00000 -0.00004 -0.00004 1.90514 A6 1.85497 0.00000 0.00000 0.00006 0.00006 1.85503 A7 2.08919 0.00000 0.00000 -0.00012 -0.00012 2.08907 A8 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A9 1.74168 0.00000 0.00000 0.00016 0.00016 1.74184 A10 2.10271 0.00000 0.00000 0.00010 0.00010 2.10281 A11 1.61852 0.00000 0.00000 0.00001 0.00001 1.61852 A12 1.70266 0.00000 0.00000 -0.00002 -0.00002 1.70263 A13 2.06149 0.00001 0.00000 0.00003 0.00003 2.06152 A14 2.10782 -0.00001 0.00000 -0.00002 -0.00002 2.10780 A15 2.10125 0.00000 0.00000 0.00004 0.00004 2.10129 A16 2.06148 -0.00001 0.00000 0.00004 0.00004 2.06152 A17 2.10133 0.00000 0.00000 -0.00004 -0.00004 2.10129 A18 2.10780 0.00001 0.00000 0.00000 0.00000 2.10780 A19 2.08902 -0.00001 0.00000 0.00005 0.00005 2.08907 A20 2.10283 0.00000 0.00000 -0.00002 -0.00002 2.10281 A21 1.61843 0.00000 0.00000 0.00009 0.00009 1.61852 A22 2.02199 0.00001 0.00000 0.00010 0.00010 2.02209 A23 1.74219 -0.00001 0.00000 -0.00035 -0.00035 1.74184 A24 1.70271 0.00000 0.00000 -0.00008 -0.00008 1.70264 A25 1.98124 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.92043 -0.00001 0.00000 -0.00013 -0.00013 1.92031 A27 1.90515 -0.00001 0.00000 -0.00001 -0.00001 1.90514 A28 1.92413 0.00001 0.00000 0.00002 0.00002 1.92416 A29 1.87286 0.00000 0.00000 0.00014 0.00014 1.87300 A30 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A31 1.90328 0.00002 0.00000 0.00001 0.00001 1.90330 A32 2.35362 -0.00001 0.00000 -0.00005 -0.00005 2.35357 A33 2.02627 0.00000 0.00000 0.00004 0.00004 2.02631 A34 1.73843 0.00000 0.00000 -0.00027 -0.00027 1.73816 A35 1.87517 -0.00001 0.00000 0.00000 0.00000 1.87516 A36 1.56392 0.00001 0.00000 0.00031 0.00031 1.56423 A37 1.86721 0.00000 0.00000 0.00006 0.00006 1.86726 A38 2.10142 0.00001 0.00000 0.00014 0.00014 2.10155 A39 2.19901 -0.00001 0.00000 -0.00023 -0.00023 2.19878 A40 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A41 1.73775 0.00000 0.00000 0.00041 0.00041 1.73816 A42 1.56445 -0.00001 0.00000 -0.00022 -0.00022 1.56423 A43 1.86736 -0.00001 0.00000 -0.00010 -0.00010 1.86726 A44 2.19861 0.00001 0.00000 0.00017 0.00017 2.19878 A45 2.10171 0.00000 0.00000 -0.00016 -0.00016 2.10155 A46 1.90317 0.00003 0.00000 0.00013 0.00013 1.90330 A47 2.35368 -0.00002 0.00000 -0.00011 -0.00011 2.35357 A48 2.02633 -0.00001 0.00000 -0.00001 -0.00001 2.02631 A49 1.88360 -0.00004 0.00000 -0.00009 -0.00009 1.88351 D1 0.57349 0.00000 0.00000 0.00036 0.00036 0.57385 D2 -2.95693 0.00000 0.00000 0.00024 0.00024 -2.95669 D3 -1.15209 0.00000 0.00000 0.00029 0.00029 -1.15180 D4 2.73708 -0.00001 0.00000 0.00021 0.00021 2.73730 D5 -0.79333 -0.00001 0.00000 0.00009 0.00009 -0.79324 D6 1.01151 -0.00001 0.00000 0.00014 0.00014 1.01165 D7 -1.53316 0.00001 0.00000 0.00042 0.00042 -1.53274 D8 1.21961 0.00000 0.00000 0.00030 0.00030 1.21991 D9 3.02445 0.00000 0.00000 0.00034 0.00034 3.02479 D10 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D11 2.16604 0.00000 0.00000 -0.00050 -0.00050 2.16554 D12 -2.08776 0.00000 0.00000 -0.00062 -0.00062 -2.08838 D13 -2.16492 -0.00002 0.00000 -0.00062 -0.00062 -2.16554 D14 0.00068 -0.00001 0.00000 -0.00069 -0.00069 0.00000 D15 2.03007 -0.00002 0.00000 -0.00080 -0.00080 2.02927 D16 2.08888 0.00000 0.00000 -0.00050 -0.00050 2.08838 D17 -2.02870 0.00001 0.00000 -0.00056 -0.00056 -2.02927 D18 0.00068 0.00000 0.00000 -0.00068 -0.00068 0.00000 D19 -0.59943 -0.00001 0.00000 -0.00025 -0.00025 -0.59968 D20 2.71158 -0.00001 0.00000 -0.00054 -0.00054 2.71104 D21 2.94913 0.00000 0.00000 -0.00009 -0.00009 2.94904 D22 -0.02304 -0.00001 0.00000 -0.00038 -0.00038 -0.02342 D23 1.19650 0.00000 0.00000 -0.00008 -0.00008 1.19642 D24 -1.77567 -0.00001 0.00000 -0.00037 -0.00037 -1.77605 D25 -0.87086 0.00000 0.00000 -0.00047 -0.00047 -0.87133 D26 1.07214 0.00000 0.00000 -0.00052 -0.00052 1.07162 D27 -2.97930 -0.00001 0.00000 -0.00065 -0.00065 -2.97995 D28 -2.97873 0.00000 0.00000 -0.00038 -0.00038 -2.97911 D29 -1.03573 0.00000 0.00000 -0.00043 -0.00043 -1.03615 D30 1.19602 -0.00001 0.00000 -0.00055 -0.00055 1.19547 D31 1.18851 0.00000 0.00000 -0.00048 -0.00048 1.18804 D32 3.13151 0.00000 0.00000 -0.00052 -0.00052 3.13099 D33 -0.91992 -0.00001 0.00000 -0.00065 -0.00065 -0.92058 D34 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D35 -2.97342 0.00000 0.00000 0.00030 0.00030 -2.97312 D36 2.97260 0.00001 0.00000 0.00052 0.00052 2.97312 D37 -0.00058 0.00001 0.00000 0.00058 0.00058 0.00000 D38 0.60001 -0.00001 0.00000 -0.00033 -0.00033 0.59968 D39 -2.94911 0.00000 0.00000 0.00006 0.00006 -2.94904 D40 -1.19644 0.00000 0.00000 0.00002 0.00002 -1.19642 D41 -2.71065 -0.00001 0.00000 -0.00040 -0.00040 -2.71104 D42 0.02342 0.00000 0.00000 0.00000 0.00000 0.02342 D43 1.77609 0.00000 0.00000 -0.00005 -0.00005 1.77605 D44 -0.57429 0.00000 0.00000 0.00044 0.00044 -0.57385 D45 -2.73788 0.00001 0.00000 0.00059 0.00059 -2.73730 D46 1.53221 0.00000 0.00000 0.00054 0.00054 1.53274 D47 2.95659 0.00000 0.00000 0.00010 0.00010 2.95669 D48 0.79300 0.00000 0.00000 0.00024 0.00024 0.79324 D49 -1.22009 -0.00001 0.00000 0.00019 0.00019 -1.21990 D50 1.15145 0.00000 0.00000 0.00035 0.00035 1.15180 D51 -1.01214 0.00001 0.00000 0.00049 0.00049 -1.01165 D52 -3.02523 0.00000 0.00000 0.00044 0.00044 -3.02479 D53 1.03669 0.00000 0.00000 -0.00054 -0.00054 1.03615 D54 2.97958 -0.00001 0.00000 -0.00047 -0.00047 2.97911 D55 -1.19483 -0.00001 0.00000 -0.00064 -0.00064 -1.19547 D56 -1.07107 0.00001 0.00000 -0.00055 -0.00055 -1.07162 D57 0.87182 0.00000 0.00000 -0.00048 -0.00048 0.87134 D58 2.98060 0.00000 0.00000 -0.00065 -0.00065 2.97995 D59 -3.13044 0.00000 0.00000 -0.00055 -0.00055 -3.13099 D60 -1.18755 -0.00001 0.00000 -0.00048 -0.00048 -1.18803 D61 0.92123 -0.00001 0.00000 -0.00065 -0.00065 0.92058 D62 1.93878 0.00000 0.00000 0.00046 0.00046 1.93924 D63 -0.01048 0.00001 0.00000 0.00055 0.00055 -0.00992 D64 -2.68228 0.00001 0.00000 0.00069 0.00069 -2.68159 D65 -1.20607 0.00000 0.00000 0.00079 0.00079 -1.20527 D66 3.12786 0.00001 0.00000 0.00089 0.00089 3.12875 D67 0.45606 0.00001 0.00000 0.00103 0.00103 0.45709 D68 0.01687 -0.00001 0.00000 -0.00074 -0.00074 0.01613 D69 -3.12215 -0.00001 0.00000 -0.00100 -0.00100 -3.12316 D70 -0.00056 0.00000 0.00000 0.00056 0.00056 0.00000 D71 -1.85319 0.00000 0.00000 0.00013 0.00013 -1.85306 D72 1.79179 0.00000 0.00000 0.00037 0.00037 1.79216 D73 1.85277 0.00000 0.00000 0.00028 0.00028 1.85306 D74 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D75 -2.63806 0.00000 0.00000 0.00009 0.00009 -2.63797 D76 -1.79242 0.00000 0.00000 0.00027 0.00027 -1.79216 D77 2.63814 0.00000 0.00000 -0.00017 -0.00017 2.63797 D78 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D79 -1.93878 -0.00001 0.00000 -0.00046 -0.00046 -1.93924 D80 1.20574 0.00000 0.00000 -0.00047 -0.00047 1.20527 D81 0.01022 0.00000 0.00000 -0.00030 -0.00030 0.00992 D82 -3.12844 0.00000 0.00000 -0.00030 -0.00030 -3.12875 D83 2.68200 0.00000 0.00000 -0.00041 -0.00041 2.68159 D84 -0.45667 0.00000 0.00000 -0.00041 -0.00041 -0.45709 D85 -0.01678 0.00001 0.00000 0.00065 0.00065 -0.01613 D86 3.12251 0.00001 0.00000 0.00065 0.00065 3.12316 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001544 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-1.545220D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4897 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5221 -DE/DX = 0.0 ! ! R3 R(1,7) 1.124 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1262 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3944 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1022 -DE/DX = 0.0 ! ! R7 R(2,16) 2.1704 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3968 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0995 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3944 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4897 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.1023 -DE/DX = 0.0 ! ! R14 R(5,17) 2.1703 -DE/DX = 0.0 ! ! R15 R(6,12) 1.124 -DE/DX = 0.0 ! ! R16 R(6,13) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.4881 -DE/DX = 0.0001 ! ! R18 R(15,19) 1.4095 -DE/DX = 0.0001 ! ! R19 R(15,23) 1.2206 -DE/DX = -0.0002 ! ! R20 R(16,17) 1.4101 -DE/DX = 0.0 ! ! R21 R(16,20) 1.0926 -DE/DX = 0.0 ! ! R22 R(17,18) 1.4881 -DE/DX = 0.0001 ! ! R23 R(17,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(18,19) 1.4096 -DE/DX = 0.0001 ! ! R25 R(18,22) 1.2205 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 113.5157 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.2289 -DE/DX = 0.0 ! ! A3 A(2,1,14) 107.3172 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.043 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.1586 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.7015 -DE/DX = 0.0 ! ! A8 A(1,2,8) 115.8593 -DE/DX = 0.0 ! ! A9 A(1,2,16) 99.7907 -DE/DX = 0.0 ! ! A10 A(3,2,8) 120.4766 -DE/DX = 0.0 ! ! A11 A(3,2,16) 92.7341 -DE/DX = 0.0 ! ! A12 A(8,2,16) 97.5552 -DE/DX = 0.0 ! ! A13 A(2,3,4) 118.1147 -DE/DX = 0.0 ! ! A14 A(2,3,9) 120.769 -DE/DX = 0.0 ! ! A15 A(4,3,9) 120.3929 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.1143 -DE/DX = 0.0 ! ! A17 A(3,4,10) 120.3974 -DE/DX = 0.0 ! ! A18 A(5,4,10) 120.7678 -DE/DX = 0.0 ! ! A19 A(4,5,6) 119.6921 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.4835 -DE/DX = 0.0 ! ! A21 A(4,5,17) 92.7294 -DE/DX = 0.0 ! ! A22 A(6,5,11) 115.8513 -DE/DX = 0.0 ! ! A23 A(6,5,17) 99.8201 -DE/DX = 0.0 ! ! A24 A(11,5,17) 97.5583 -DE/DX = 0.0 ! ! A25 A(1,6,5) 113.5169 -DE/DX = 0.0 ! ! A26 A(1,6,12) 110.0328 -DE/DX = 0.0 ! ! A27 A(1,6,13) 109.1568 -DE/DX = 0.0 ! ! A28 A(5,6,12) 110.2448 -DE/DX = 0.0 ! ! A29 A(5,6,13) 107.3068 -DE/DX = 0.0 ! ! A30 A(12,6,13) 106.2873 -DE/DX = 0.0 ! ! A31 A(16,15,19) 109.0501 -DE/DX = 0.0 ! ! A32 A(16,15,23) 134.8527 -DE/DX = 0.0 ! ! A33 A(19,15,23) 116.0969 -DE/DX = 0.0 ! ! A34 A(2,16,15) 99.6044 -DE/DX = 0.0 ! ! A35 A(2,16,17) 107.4391 -DE/DX = 0.0 ! ! A36 A(2,16,20) 89.6059 -DE/DX = 0.0 ! ! A37 A(15,16,17) 106.983 -DE/DX = 0.0 ! ! A38 A(15,16,20) 120.4023 -DE/DX = 0.0 ! ! A39 A(17,16,20) 125.994 -DE/DX = 0.0 ! ! A40 A(5,17,16) 107.4373 -DE/DX = 0.0 ! ! A41 A(5,17,18) 99.5657 -DE/DX = 0.0 ! ! A42 A(5,17,21) 89.6365 -DE/DX = 0.0 ! ! A43 A(16,17,18) 106.9917 -DE/DX = 0.0 ! ! A44 A(16,17,21) 125.9711 -DE/DX = 0.0 ! ! A45 A(18,17,21) 120.4194 -DE/DX = 0.0 ! ! A46 A(17,18,19) 109.0435 -DE/DX = 0.0 ! ! A47 A(17,18,22) 134.8562 -DE/DX = 0.0 ! ! A48 A(19,18,22) 116.1001 -DE/DX = 0.0 ! ! A49 A(15,19,18) 107.9222 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 32.8585 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -169.4194 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) -66.0098 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 156.8233 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -45.4545 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) 57.9551 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -87.8437 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 69.8785 -DE/DX = 0.0 ! ! D9 D(14,1,2,16) 173.2881 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 0.0253 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 124.1051 -DE/DX = 0.0 ! ! D12 D(2,1,6,13) -119.6198 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -124.0405 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) 0.0392 -DE/DX = 0.0 ! ! D15 D(7,1,6,13) 116.3143 -DE/DX = 0.0 ! ! D16 D(14,1,6,5) 119.6841 -DE/DX = 0.0 ! ! D17 D(14,1,6,12) -116.2362 -DE/DX = 0.0 ! ! D18 D(14,1,6,13) 0.0389 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -34.3447 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 155.3624 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) 168.9729 -DE/DX = 0.0 ! ! D22 D(8,2,3,9) -1.32 -DE/DX = 0.0 ! ! D23 D(16,2,3,4) 68.5545 -DE/DX = 0.0 ! ! D24 D(16,2,3,9) -101.7385 -DE/DX = 0.0 ! ! D25 D(1,2,16,15) -49.8967 -DE/DX = 0.0 ! ! D26 D(1,2,16,17) 61.4289 -DE/DX = 0.0 ! ! D27 D(1,2,16,20) -170.7012 -DE/DX = 0.0 ! ! D28 D(3,2,16,15) -170.6684 -DE/DX = 0.0 ! ! D29 D(3,2,16,17) -59.3428 -DE/DX = 0.0 ! ! D30 D(3,2,16,20) 68.527 -DE/DX = 0.0 ! ! D31 D(8,2,16,15) 68.0968 -DE/DX = 0.0 ! ! D32 D(8,2,16,17) 179.4225 -DE/DX = 0.0 ! ! D33 D(8,2,16,20) -52.7077 -DE/DX = 0.0 ! ! D34 D(2,3,4,5) -0.0134 -DE/DX = 0.0 ! ! D35 D(2,3,4,10) -170.3642 -DE/DX = 0.0 ! ! D36 D(9,3,4,5) 170.3175 -DE/DX = 0.0 ! ! D37 D(9,3,4,10) -0.0332 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 34.3779 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -168.9713 -DE/DX = 0.0 ! ! D40 D(3,4,5,17) -68.5509 -DE/DX = 0.0 ! ! D41 D(10,4,5,6) -155.3086 -DE/DX = 0.0 ! ! D42 D(10,4,5,11) 1.3421 -DE/DX = 0.0 ! ! D43 D(10,4,5,17) 101.7626 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -32.9045 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -156.8691 -DE/DX = 0.0 ! ! D46 D(4,5,6,13) 87.789 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 169.4002 -DE/DX = 0.0 ! ! D48 D(11,5,6,12) 45.4356 -DE/DX = 0.0 ! ! D49 D(11,5,6,13) -69.9063 -DE/DX = 0.0 ! ! D50 D(17,5,6,1) 65.9734 -DE/DX = 0.0 ! ! D51 D(17,5,6,12) -57.9912 -DE/DX = 0.0 ! ! D52 D(17,5,6,13) -173.3331 -DE/DX = 0.0 ! ! D53 D(4,5,17,16) 59.398 -DE/DX = 0.0 ! ! D54 D(4,5,17,18) 170.7171 -DE/DX = 0.0 ! ! D55 D(4,5,17,21) -68.4587 -DE/DX = 0.0 ! ! D56 D(6,5,17,16) -61.3676 -DE/DX = 0.0 ! ! D57 D(6,5,17,18) 49.9515 -DE/DX = 0.0 ! ! D58 D(6,5,17,21) 170.7757 -DE/DX = 0.0 ! ! D59 D(11,5,17,16) -179.3607 -DE/DX = 0.0 ! ! D60 D(11,5,17,18) -68.0417 -DE/DX = 0.0 ! ! D61 D(11,5,17,21) 52.7826 -DE/DX = 0.0 ! ! D62 D(19,15,16,2) 111.084 -DE/DX = 0.0 ! ! D63 D(19,15,16,17) -0.6002 -DE/DX = 0.0 ! ! D64 D(19,15,16,20) -153.6833 -DE/DX = 0.0 ! ! D65 D(23,15,16,2) -69.1025 -DE/DX = 0.0 ! ! D66 D(23,15,16,17) 179.2133 -DE/DX = 0.0 ! ! D67 D(23,15,16,20) 26.1302 -DE/DX = 0.0 ! ! D68 D(16,15,19,18) 0.9667 -DE/DX = 0.0 ! ! D69 D(23,15,19,18) -178.8861 -DE/DX = 0.0 ! ! D70 D(2,16,17,5) -0.0322 -DE/DX = 0.0 ! ! D71 D(2,16,17,18) -106.1797 -DE/DX = 0.0 ! ! D72 D(2,16,17,21) 102.6619 -DE/DX = 0.0 ! ! D73 D(15,16,17,5) 106.1561 -DE/DX = 0.0 ! ! D74 D(15,16,17,18) 0.0085 -DE/DX = 0.0 ! ! D75 D(15,16,17,21) -151.1499 -DE/DX = 0.0 ! ! D76 D(20,16,17,5) -102.6983 -DE/DX = 0.0 ! ! D77 D(20,16,17,18) 151.1542 -DE/DX = 0.0 ! ! D78 D(20,16,17,21) -0.0042 -DE/DX = 0.0 ! ! D79 D(5,17,18,19) -111.0838 -DE/DX = 0.0 ! ! D80 D(5,17,18,22) 69.0838 -DE/DX = 0.0 ! ! D81 D(16,17,18,19) 0.5858 -DE/DX = 0.0 ! ! D82 D(16,17,18,22) -179.2466 -DE/DX = 0.0 ! ! D83 D(21,17,18,19) 153.667 -DE/DX = 0.0 ! ! D84 D(21,17,18,22) -26.1653 -DE/DX = 0.0 ! ! D85 D(17,18,19,15) -0.9613 -DE/DX = 0.0 ! ! D86 D(22,18,19,15) 178.9064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RAM1|ZDO|C10H10O3|RMT13|16-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,1.3817590837,-0.8896889784,-1.1229505555|C,1. 7581026651,0.5400849033,-0.9400743543|C,2.372491441,0.946815286,0.2437 198793|C,1.9990191824,0.312501994,1.4307855212|C,1.0330401773,-0.69082 78233,1.3638841601|C,0.9749867337,-1.5808735682,0.1707151579|H,0.55919 97281,-0.980845324,-1.8835468502|H,1.8834509787,1.1263226633,-1.865041 3065|H,3.0074411287,1.8440904215,0.2684227294|H,2.3369055937,0.7041675 673,2.4009948609|H,0.5776353394,-1.0908515039,2.2845076937|H,-0.053186 931,-2.0224432124,0.0645258102|H,1.6714214632,-2.444750828,0.362955953 1|H,2.2752769032,-1.4183439483,-1.5593004373|C,-1.0176599429,0.7908540 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TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 14:33:42 2015.