Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9032. 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 30-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Di els Alder\endo-ts-da-final.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4416 1.80571 0.44621 H -2.44496 1.83446 0.81683 C -0.56113 2.87873 0.65995 H -0.81269 3.77946 1.17986 C -0.95819 0.66996 -0.30212 H -1.78767 0.01141 -0.45437 C 0.66007 2.60456 0.1327 H 1.41593 3.32423 0.36861 C 0.21875 0.04097 0.34296 H 0.6972 -0.51935 -0.43295 H 0.02411 -0.60812 1.17103 C 1.06267 1.24153 0.84573 H 0.84883 1.4335 1.87641 H 2.09242 0.97615 0.727 O -1.58023 2.5215 -3.7499 C -0.0172 1.28104 -2.34416 C 0.3413 2.55704 -2.16029 H 0.83208 0.71254 -2.66108 H 1.25847 2.89934 -2.59218 C -1.17536 1.21651 -3.33676 C -0.81751 3.33222 -2.82553 O -1.72517 0.1501 -3.71627 O -1.05708 4.54819 -2.60736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4044 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4435 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.3581 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4822 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.33 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5901 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.3155 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5512 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.4274 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.4469 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.3381 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.5267 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.07 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.5448 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2584 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9737 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.9806 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.0415 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.7321 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 110.5125 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 124.7481 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 107.3621 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 111.9741 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 112.5352 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 114.6011 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 110.4751 calculate D2E/DX2 analytically ! ! A12 A(9,5,16) 99.9065 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 114.4452 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 103.0987 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 105.3553 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 107.3864 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 109.2314 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 117.4725 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 105.17 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 116.7303 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 104.1591 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.9574 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 113.3935 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.5195 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 112.3549 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 103.1531 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 113.9864 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0185 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 107.1967 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 110.1035 calculate D2E/DX2 analytically ! ! A31 A(20,15,21) 100.2433 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 103.761 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 116.1545 calculate D2E/DX2 analytically ! ! A34 A(5,16,20) 104.617 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 109.5543 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 109.4444 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 112.7739 calculate D2E/DX2 analytically ! ! A38 A(7,17,16) 101.1002 calculate D2E/DX2 analytically ! ! A39 A(7,17,19) 105.9705 calculate D2E/DX2 analytically ! ! A40 A(7,17,21) 121.2933 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 118.6358 calculate D2E/DX2 analytically ! ! A42 A(16,17,21) 102.6132 calculate D2E/DX2 analytically ! ! A43 A(19,17,21) 107.9786 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 111.3892 calculate D2E/DX2 analytically ! ! A45 A(15,20,22) 124.3 calculate D2E/DX2 analytically ! ! A46 A(16,20,22) 124.288 calculate D2E/DX2 analytically ! ! A47 A(15,21,17) 112.9166 calculate D2E/DX2 analytically ! ! A48 A(15,21,23) 123.4929 calculate D2E/DX2 analytically ! ! A49 A(17,21,23) 123.5759 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.6414 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 178.4125 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 178.6203 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) -2.3259 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 5.3546 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -121.2648 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 127.1256 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -173.907 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 59.4736 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -52.136 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) -172.4883 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -56.207 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 67.509 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) 6.5654 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 122.8467 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -113.4374 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -159.7633 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 79.3452 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -40.2471 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 77.6444 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -43.2471 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) -162.8394 calculate D2E/DX2 analytically ! ! D23 D(16,5,9,10) -40.4228 calculate D2E/DX2 analytically ! ! D24 D(16,5,9,11) -161.3144 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,12) 79.0933 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) 23.459 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,18) 143.7348 calculate D2E/DX2 analytically ! ! D28 D(1,5,16,20) -91.2533 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,17) 143.4455 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,18) -96.2787 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,20) 28.7332 calculate D2E/DX2 analytically ! ! D32 D(9,5,16,17) -95.4695 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,18) 24.8063 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,20) 149.8182 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 70.9965 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -47.442 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) -166.8035 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -167.8001 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 73.7613 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -45.6001 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -44.3073 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) -162.7459 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 77.8927 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,16) -87.2113 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,19) 148.4467 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,21) 25.1023 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) 149.4009 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,19) 25.0589 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,21) -98.2855 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,16) 26.8475 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,19) -97.4945 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,21) 139.161 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -17.9681 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 96.3436 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -143.9408 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 95.8097 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -149.8786 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -30.163 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -142.9785 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -28.6668 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 91.0488 calculate D2E/DX2 analytically ! ! D62 D(21,15,20,16) -9.4639 calculate D2E/DX2 analytically ! ! D63 D(21,15,20,22) 168.8618 calculate D2E/DX2 analytically ! ! D64 D(20,15,21,17) 17.2945 calculate D2E/DX2 analytically ! ! D65 D(20,15,21,23) -164.0513 calculate D2E/DX2 analytically ! ! D66 D(5,16,17,7) 26.5379 calculate D2E/DX2 analytically ! ! D67 D(5,16,17,19) 141.7893 calculate D2E/DX2 analytically ! ! D68 D(5,16,17,21) -99.3581 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,7) -98.1134 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 17.138 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,21) 135.9906 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,7) 137.76 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) -106.9886 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,21) 11.8641 calculate D2E/DX2 analytically ! ! D75 D(5,16,20,15) 108.5645 calculate D2E/DX2 analytically ! ! D76 D(5,16,20,22) -69.7615 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) -2.0921 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,22) 179.5819 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) -124.3116 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,22) 57.3625 calculate D2E/DX2 analytically ! ! D81 D(7,17,21,15) -130.8169 calculate D2E/DX2 analytically ! ! D82 D(7,17,21,23) 50.5302 calculate D2E/DX2 analytically ! ! D83 D(16,17,21,15) -19.2928 calculate D2E/DX2 analytically ! ! D84 D(16,17,21,23) 162.0543 calculate D2E/DX2 analytically ! ! D85 D(19,17,21,15) 106.7873 calculate D2E/DX2 analytically ! ! D86 D(19,17,21,23) -71.8656 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 -1.441605 1.805708 0.446209 2 1 0 -2.444957 1.834463 0.816828 3 6 0 -0.561133 2.878730 0.659952 4 1 0 -0.812688 3.779460 1.179861 5 6 0 -0.958192 0.669957 -0.302125 6 1 0 -1.787669 0.011406 -0.454368 7 6 0 0.660066 2.604564 0.132696 8 1 0 1.415928 3.324230 0.368609 9 6 0 0.218752 0.040967 0.342958 10 1 0 0.697204 -0.519351 -0.432946 11 1 0 0.024107 -0.608117 1.171030 12 6 0 1.062674 1.241531 0.845726 13 1 0 0.848828 1.433498 1.876414 14 1 0 2.092421 0.976153 0.726999 15 8 0 -1.580227 2.521502 -3.749901 16 6 0 -0.017198 1.281041 -2.344159 17 6 0 0.341301 2.557044 -2.160290 18 1 0 0.832079 0.712544 -2.661081 19 1 0 1.258474 2.899336 -2.592182 20 6 0 -1.175358 1.216511 -3.336756 21 6 0 -0.817511 3.332219 -2.825525 22 8 0 -1.725174 0.150097 -3.716273 23 8 0 -1.057077 4.548189 -2.607359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.404384 2.159606 0.000000 4 H 2.197608 2.564977 1.070000 0.000000 5 C 1.443475 2.195130 2.441706 3.447675 0.000000 6 H 2.037233 2.317650 3.311744 4.221318 1.070000 7 C 2.270128 3.271431 1.358121 2.155444 2.559401 8 H 3.236885 4.162539 2.047467 2.414973 3.623740 9 C 2.425233 3.246001 2.960001 3.967443 1.482214 10 H 3.279225 4.120139 3.784811 4.833291 2.042524 11 H 2.915515 3.491122 3.572368 4.466670 2.183705 12 C 2.597946 3.557510 2.313370 3.173281 2.393357 13 H 2.725823 3.483176 2.357216 2.957932 2.931612 14 H 3.640926 4.618718 3.265829 4.062422 3.234051 15 O 4.258981 4.698382 4.540151 5.145302 3.962614 16 C 3.176533 4.023944 3.445745 4.392451 2.329978 17 C 3.246090 4.141085 2.978530 3.739332 2.950010 18 H 4.002486 4.908514 4.202697 5.183056 2.961682 19 H 4.209307 5.144969 3.726630 4.392339 3.889486 20 C 3.837820 4.387027 4.371947 5.205772 3.091095 21 C 3.663874 4.261290 3.524193 4.030281 3.670829 22 O 4.488621 4.889190 5.286944 6.162551 3.537644 23 O 4.122298 4.584275 3.702482 3.872171 4.512712 6 7 8 9 10 6 H 0.000000 7 C 3.613935 0.000000 8 H 4.681359 1.070000 0.000000 9 C 2.159243 2.609789 3.494810 0.000000 10 H 2.541015 3.174929 3.991512 1.070000 0.000000 11 H 2.511625 3.435681 4.247869 1.070000 1.741746 12 C 3.365696 1.590083 2.165655 1.551236 2.206643 13 H 3.795525 2.108929 2.483937 2.165092 3.028160 14 H 4.169108 2.248679 2.469726 2.129012 2.351305 15 O 4.147789 4.483344 5.155913 5.112815 5.043378 16 C 2.884069 2.888808 3.686134 2.968847 2.721124 17 C 3.731348 2.315525 2.852846 3.551325 3.546066 18 H 3.496320 3.378538 4.042376 3.138700 2.549576 19 H 4.710560 2.805342 2.995265 4.226859 4.082247 20 C 3.183609 4.163241 4.988684 4.106793 3.866758 21 C 4.194210 3.385822 3.897538 4.684599 4.780522 22 O 3.265450 5.150567 6.052099 4.502013 4.134768 23 O 5.074597 3.772818 4.058351 5.535987 5.786668 11 12 13 14 15 11 H 0.000000 12 C 2.146076 0.000000 13 H 2.312125 1.070000 0.000000 14 H 2.642914 1.070000 1.754093 0.000000 15 O 6.048468 5.453717 6.224105 5.993252 0.000000 16 C 3.990887 3.367944 4.311204 3.738376 2.440884 17 C 4.606142 3.359626 4.220773 3.728548 2.494072 18 H 4.133042 3.553969 4.594444 3.624505 3.205788 19 H 5.290336 3.821762 4.720683 3.925692 3.088898 20 C 5.008804 4.743687 5.596567 5.220178 1.427448 21 C 5.675123 4.624300 5.337608 5.161315 1.446883 22 O 5.246008 5.456662 6.288939 5.916001 2.376069 23 O 6.483261 5.229830 5.782560 5.813494 2.384648 16 17 18 19 20 16 C 0.000000 17 C 1.338100 0.000000 18 H 1.070000 1.973280 0.000000 19 H 2.075507 1.070000 2.229040 0.000000 20 C 1.526679 2.341229 2.177229 3.051201 0.000000 21 C 2.253785 1.544759 3.100143 2.133436 2.205818 22 O 2.465546 3.533383 2.822998 4.209994 1.258400 23 O 3.438732 2.473862 4.275976 2.842661 3.412636 21 22 23 21 C 0.000000 22 O 3.426833 0.000000 23 O 1.258400 4.584676 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 1.435015 0.142561 1.481104 2 1 0 1.452882 0.123686 2.550788 3 6 0 1.695674 1.328031 0.774697 4 1 0 1.914319 2.272277 1.228011 5 6 0 1.126345 -1.045789 0.722045 6 1 0 0.854809 -1.809369 1.420696 7 6 0 1.651904 1.103694 -0.564052 8 1 0 1.965081 1.933528 -1.162547 9 6 0 2.226030 -1.416029 -0.200220 10 1 0 1.773540 -2.046971 -0.936471 11 1 0 3.062489 -1.927065 0.228824 12 6 0 2.716818 -0.059094 -0.769593 13 1 0 3.564203 0.285942 -0.214806 14 1 0 2.988598 -0.224421 -1.791210 15 8 0 -2.639886 0.089531 0.243652 16 6 0 -0.588876 -0.701896 -0.816966 17 6 0 -0.563258 0.618506 -1.032356 18 1 0 -0.496610 -1.218705 -1.749326 19 1 0 -0.740561 0.979884 -2.023754 20 6 0 -1.863716 -1.068950 -0.061452 21 6 0 -1.705480 1.130210 -0.126945 22 8 0 -2.173932 -2.240139 0.278624 23 8 0 -1.826366 2.331077 0.229251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601573 0.6994466 0.5449803 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 453.8859760424 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) = 0.130296121390 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0028 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=1.12D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.71D-03 Max=3.81D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.71D-04 Max=8.64D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.36D-04 Max=2.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.79D-05 Max=7.68D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.48D-06 Max=1.45D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.21D-06 Max=3.26D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.72D-07 Max=8.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 65 RMS=1.15D-07 Max=2.19D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 17 RMS=2.95D-08 Max=3.77D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.02D-09 Max=5.97D-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 -- -1.52581 -1.47505 -1.40747 -1.35579 -1.27161 Alpha occ. eigenvalues -- -1.20257 -1.14105 -0.94473 -0.88307 -0.86305 Alpha occ. eigenvalues -- -0.82560 -0.80993 -0.67362 -0.66548 -0.66207 Alpha occ. eigenvalues -- -0.64037 -0.62287 -0.59947 -0.59065 -0.56061 Alpha occ. eigenvalues -- -0.55309 -0.53659 -0.52834 -0.51897 -0.50381 Alpha occ. eigenvalues -- -0.47709 -0.47158 -0.45702 -0.45349 -0.43193 Alpha occ. eigenvalues -- -0.42473 -0.41951 -0.37084 -0.33664 Alpha virt. eigenvalues -- -0.04611 -0.03813 0.01817 0.03328 0.04221 Alpha virt. eigenvalues -- 0.05128 0.09290 0.10273 0.11589 0.11938 Alpha virt. eigenvalues -- 0.13211 0.13875 0.14276 0.14596 0.14809 Alpha virt. eigenvalues -- 0.15343 0.15536 0.15589 0.15937 0.16394 Alpha virt. eigenvalues -- 0.16658 0.16840 0.17498 0.18056 0.18451 Alpha virt. eigenvalues -- 0.19137 0.21529 0.21983 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154819 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858896 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.130696 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848764 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.072046 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885346 7 C 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 C 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.074465 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886538 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138054 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.904145 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893953 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144060 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.908005 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909071 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.202253 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.186053 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.149363 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849793 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.839459 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.702933 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.727345 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.269732 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264210 Mulliken charges: 1 1 C -0.154819 2 H 0.141104 3 C -0.130696 4 H 0.151236 5 C -0.072046 6 H 0.114654 7 C -0.074465 8 H 0.113462 9 C -0.138054 10 H 0.095855 11 H 0.106047 12 C -0.144060 13 H 0.091995 14 H 0.090929 15 O -0.202253 16 C -0.186053 17 C -0.149363 18 H 0.150207 19 H 0.160541 20 C 0.297067 21 C 0.272655 22 O -0.269732 23 O -0.264210 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013715 3 C 0.020541 5 C 0.042609 7 C 0.038997 9 C 0.063848 12 C 0.038863 15 O -0.202253 16 C -0.035846 17 C 0.011178 20 C 0.297067 21 C 0.272655 22 O -0.269732 23 O -0.264210 APT charges: 1 1 C -0.154819 2 H 0.141104 3 C -0.130696 4 H 0.151236 5 C -0.072046 6 H 0.114654 7 C -0.074465 8 H 0.113462 9 C -0.138054 10 H 0.095855 11 H 0.106047 12 C -0.144060 13 H 0.091995 14 H 0.090929 15 O -0.202253 16 C -0.186053 17 C -0.149363 18 H 0.150207 19 H 0.160541 20 C 0.297067 21 C 0.272655 22 O -0.269732 23 O -0.264210 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013715 3 C 0.020541 5 C 0.042609 7 C 0.038997 9 C 0.063848 12 C 0.038863 15 O -0.202253 16 C -0.035846 17 C 0.011178 20 C 0.297067 21 C 0.272655 22 O -0.269732 23 O -0.264210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3078 Y= -0.0054 Z= -1.8324 Tot= 5.6152 N-N= 4.538859760424D+02 E-N=-8.104365699307D+02 KE=-4.666577329526D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.436 14.209 114.347 13.351 -3.965 72.096 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 0.017141577 0.006451805 -0.021662964 2 1 -0.022133415 0.002610430 -0.001993789 3 6 -0.072838472 -0.018536762 -0.012911497 4 1 -0.010109307 0.019175792 0.002252682 5 6 -0.030961438 0.017688914 0.038843603 6 1 -0.014463388 -0.021825534 -0.027233667 7 6 0.068013672 -0.032752075 0.021916588 8 1 0.025215386 0.020025009 -0.019955723 9 6 0.019406307 0.062435116 -0.021596327 10 1 0.026195541 -0.021302574 -0.021783437 11 1 -0.015282166 -0.019655588 0.024643990 12 6 -0.010019146 -0.005606668 -0.067818263 13 1 -0.003014520 0.002293980 0.036316505 14 1 0.032902615 0.000015351 -0.006387550 15 8 0.033831755 -0.010507093 0.051165176 16 6 -0.042928820 -0.069011285 -0.015318545 17 6 -0.028136934 0.075917709 0.004890114 18 1 0.010906289 -0.044160927 0.011677715 19 1 0.030564626 0.018595809 0.018461757 20 6 -0.030896671 -0.070462032 0.003671990 21 6 -0.005250687 0.088921911 0.025465815 22 8 0.023383026 0.078579120 0.008629072 23 8 -0.001525831 -0.078890408 -0.031273247 ------------------------------------------------------------------- Cartesian Forces: Max 0.088921911 RMS 0.034854317 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090467850 RMS 0.019456658 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 --- -0.10629 -0.00337 0.00161 0.00375 0.00685 Eigenvalues --- 0.00824 0.00877 0.01112 0.01538 0.01745 Eigenvalues --- 0.01820 0.02196 0.02365 0.02710 0.02832 Eigenvalues --- 0.03126 0.03275 0.03432 0.03591 0.03672 Eigenvalues --- 0.03846 0.04035 0.04153 0.04414 0.04724 Eigenvalues --- 0.04873 0.06170 0.06487 0.06966 0.07260 Eigenvalues --- 0.08688 0.10321 0.10391 0.10801 0.11061 Eigenvalues --- 0.12042 0.13262 0.15293 0.17906 0.22238 Eigenvalues --- 0.23498 0.26501 0.29714 0.30556 0.32740 Eigenvalues --- 0.37262 0.38961 0.39217 0.39896 0.40069 Eigenvalues --- 0.40397 0.40525 0.40766 0.40976 0.41199 Eigenvalues --- 0.43712 0.44306 0.47358 0.51117 0.72268 Eigenvalues --- 0.73072 0.94911 0.95742 Eigenvectors required to have negative eigenvalues: R11 R8 R3 R2 R19 1 0.63134 0.62477 -0.15105 0.13156 -0.11407 R5 D73 D6 D85 D15 1 -0.10884 -0.10087 -0.09136 0.07442 0.07242 RFO step: Lambda0=1.430762877D-02 Lambda=-1.33237234D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.04205348 RMS(Int)= 0.00111473 Iteration 2 RMS(Cart)= 0.00142921 RMS(Int)= 0.00057306 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00057306 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.02013 0.00000 0.01479 0.01479 2.03680 R2 2.65390 0.00300 0.00000 0.01000 0.01012 2.66402 R3 2.72777 -0.00332 0.00000 -0.04193 -0.04198 2.68579 R4 2.02201 0.01961 0.00000 0.01324 0.01324 2.03525 R5 2.56648 0.07313 0.00000 0.02173 0.02187 2.58835 R6 2.02201 0.02852 0.00000 0.01807 0.01807 2.04007 R7 2.80098 0.02090 0.00000 0.00260 0.00364 2.80462 R8 4.40302 -0.04039 0.00000 0.18365 0.18421 4.58723 R9 2.02201 0.02688 0.00000 0.01823 0.01823 2.04024 R10 3.00482 -0.01260 0.00000 -0.03447 -0.03548 2.96934 R11 4.37571 -0.04017 0.00000 -0.09771 -0.09862 4.27709 R12 2.02201 0.03866 0.00000 0.02515 0.02515 2.04716 R13 2.02201 0.03378 0.00000 0.02356 0.02356 2.04557 R14 2.93141 0.00683 0.00000 -0.00613 -0.00586 2.92555 R15 2.02201 0.03600 0.00000 0.02560 0.02560 2.04760 R16 2.02201 0.03237 0.00000 0.02195 0.02195 2.04395 R17 2.69749 -0.01629 0.00000 -0.00499 -0.00490 2.69259 R18 2.73421 -0.02867 0.00000 -0.02937 -0.02986 2.70435 R19 2.52864 0.09047 0.00000 0.02806 0.02836 2.55700 R20 2.02201 0.02866 0.00000 0.01452 0.01452 2.03652 R21 2.88501 -0.02626 0.00000 -0.03188 -0.03133 2.85367 R22 2.02201 0.02470 0.00000 0.01515 0.01515 2.03715 R23 2.91917 -0.01663 0.00000 -0.01169 -0.01211 2.90707 R24 2.37803 -0.07941 0.00000 -0.02848 -0.02848 2.34955 R25 2.37803 -0.08136 0.00000 -0.02866 -0.02866 2.34937 A1 2.11139 0.00002 0.00000 -0.00318 -0.00298 2.10841 A2 2.11151 -0.00465 0.00000 0.00387 0.00406 2.11557 A3 2.06021 0.00464 0.00000 -0.00083 -0.00129 2.05892 A4 2.17699 -0.00470 0.00000 -0.01476 -0.01463 2.16235 A5 1.92881 0.00293 0.00000 0.01864 0.01839 1.94720 A6 2.17726 0.00174 0.00000 -0.00384 -0.00372 2.17354 A7 1.87382 -0.00334 0.00000 0.02628 0.02520 1.89903 A8 1.95432 0.01733 0.00000 0.04089 0.03880 1.99312 A9 1.96411 0.00462 0.00000 -0.01091 -0.01022 1.95389 A10 2.00017 0.01629 0.00000 0.02611 0.02361 2.02377 A11 1.92815 -0.00411 0.00000 -0.00115 -0.00124 1.92691 A12 1.74370 -0.03159 0.00000 -0.08800 -0.08699 1.65671 A13 1.99745 0.01607 0.00000 0.01003 0.00946 2.00690 A14 1.79941 0.01576 0.00000 0.03151 0.03073 1.83014 A15 1.83880 -0.02252 0.00000 -0.00137 -0.00028 1.83851 A16 1.87425 0.00663 0.00000 0.01133 0.01124 1.88548 A17 1.90645 -0.00786 0.00000 -0.02765 -0.02768 1.87877 A18 2.05028 -0.00610 0.00000 -0.02045 -0.02133 2.02895 A19 1.83556 0.00504 0.00000 0.01334 0.01279 1.84836 A20 2.03733 -0.01099 0.00000 -0.02304 -0.02287 2.01445 A21 1.81792 0.01092 0.00000 0.01527 0.01602 1.83394 A22 1.90167 0.00171 0.00000 0.00048 0.00068 1.90234 A23 1.97909 -0.00612 0.00000 -0.00809 -0.00796 1.97113 A24 1.89402 -0.00082 0.00000 0.00168 0.00104 1.89506 A25 1.96096 0.00280 0.00000 0.00405 0.00297 1.96394 A26 1.80036 0.00345 0.00000 0.00591 0.00589 1.80625 A27 1.98944 -0.00802 0.00000 -0.01059 -0.01000 1.97944 A28 1.92018 -0.01080 0.00000 -0.01389 -0.01361 1.90658 A29 1.87093 0.01211 0.00000 0.01554 0.01591 1.88684 A30 1.92167 -0.00073 0.00000 -0.00261 -0.00270 1.91897 A31 1.74958 0.04820 0.00000 0.03232 0.03228 1.78186 A32 1.81097 -0.00289 0.00000 -0.05028 -0.05033 1.76064 A33 2.02728 -0.00609 0.00000 0.01780 0.01819 2.04547 A34 1.82591 -0.00461 0.00000 -0.04248 -0.04298 1.78293 A35 1.91208 0.01177 0.00000 0.02923 0.02883 1.94091 A36 1.91016 -0.00941 0.00000 0.00299 0.00103 1.91120 A37 1.96828 0.00910 0.00000 0.03382 0.03357 2.00185 A38 1.76453 -0.00775 0.00000 0.03562 0.03545 1.79998 A39 1.84953 -0.01421 0.00000 -0.03252 -0.03247 1.81706 A40 2.11697 0.00791 0.00000 -0.03929 -0.03994 2.07702 A41 2.07058 0.01038 0.00000 0.01065 0.01058 2.08117 A42 1.79094 -0.00080 0.00000 0.00535 0.00652 1.79746 A43 1.88458 0.00606 0.00000 0.02096 0.01968 1.90427 A44 1.94411 -0.01747 0.00000 -0.01779 -0.01685 1.92726 A45 2.16944 -0.01738 0.00000 -0.03128 -0.03175 2.13770 A46 2.16923 0.03483 0.00000 0.04901 0.04854 2.21778 A47 1.97077 -0.02136 0.00000 -0.01873 -0.01918 1.95159 A48 2.15536 -0.01765 0.00000 -0.02411 -0.02391 2.13144 A49 2.15681 0.03912 0.00000 0.04307 0.04326 2.20007 D1 -0.01119 -0.00247 0.00000 0.01073 0.01068 -0.00051 D2 3.11389 -0.00489 0.00000 0.01361 0.01332 3.12721 D3 3.11751 -0.00172 0.00000 -0.00174 -0.00184 3.11567 D4 -0.04059 -0.00414 0.00000 0.00114 0.00080 -0.03980 D5 0.09345 0.00368 0.00000 0.00639 0.00663 0.10009 D6 -2.11647 -0.02666 0.00000 -0.07455 -0.07491 -2.19138 D7 2.21876 -0.00085 0.00000 0.01605 0.01583 2.23459 D8 -3.03525 0.00289 0.00000 0.01892 0.01926 -3.01599 D9 1.03801 -0.02745 0.00000 -0.06202 -0.06228 0.97573 D10 -0.90994 -0.00164 0.00000 0.02858 0.02846 -0.88149 D11 -3.01049 -0.00772 0.00000 -0.00625 -0.00612 -3.01660 D12 -0.98100 0.01781 0.00000 0.03179 0.03236 -0.94864 D13 1.17825 0.00811 0.00000 0.02322 0.02301 1.20126 D14 0.11459 -0.01022 0.00000 -0.00350 -0.00358 0.11101 D15 2.14408 0.01532 0.00000 0.03454 0.03489 2.17897 D16 -1.97986 0.00562 0.00000 0.02597 0.02554 -1.95431 D17 -2.78839 0.01050 0.00000 0.03678 0.03753 -2.75087 D18 1.38483 0.01132 0.00000 0.04039 0.04133 1.42617 D19 -0.70244 0.01080 0.00000 0.04052 0.04186 -0.66058 D20 1.35515 -0.01146 0.00000 -0.05145 -0.05193 1.30322 D21 -0.75480 -0.01064 0.00000 -0.04784 -0.04813 -0.80293 D22 -2.84208 -0.01117 0.00000 -0.04772 -0.04760 -2.88968 D23 -0.70551 0.00554 0.00000 -0.00777 -0.00777 -0.71328 D24 -2.81547 0.00636 0.00000 -0.00416 -0.00397 -2.81944 D25 1.38044 0.00584 0.00000 -0.00404 -0.00344 1.37700 D26 0.40944 0.00339 0.00000 -0.01655 -0.01511 0.39433 D27 2.50865 0.01259 0.00000 -0.00560 -0.00500 2.50365 D28 -1.59267 0.01674 0.00000 0.01680 0.01649 -1.57619 D29 2.50360 -0.00062 0.00000 0.00880 0.00924 2.51284 D30 -1.68038 0.00857 0.00000 0.01975 0.01935 -1.66103 D31 0.50149 0.01272 0.00000 0.04215 0.04083 0.54232 D32 -1.66626 -0.00075 0.00000 -0.00928 -0.00888 -1.67514 D33 0.43295 0.00845 0.00000 0.00167 0.00123 0.43418 D34 2.61482 0.01260 0.00000 0.02407 0.02271 2.63753 D35 1.23912 -0.03014 0.00000 -0.04487 -0.04507 1.19405 D36 -0.82802 -0.02074 0.00000 -0.03389 -0.03387 -0.86189 D37 -2.91127 -0.01792 0.00000 -0.02904 -0.02918 -2.94045 D38 -2.92866 -0.00069 0.00000 -0.01219 -0.01214 -2.94081 D39 1.28738 0.00871 0.00000 -0.00120 -0.00094 1.28644 D40 -0.79587 0.01154 0.00000 0.00365 0.00375 -0.79212 D41 -0.77331 -0.01008 0.00000 -0.05447 -0.05458 -0.82789 D42 -2.84045 -0.00068 0.00000 -0.04349 -0.04338 -2.88383 D43 1.35948 0.00215 0.00000 -0.03864 -0.03868 1.32080 D44 -1.52212 0.00370 0.00000 -0.02225 -0.02229 -1.54442 D45 2.59088 0.00188 0.00000 -0.03729 -0.03657 2.55431 D46 0.43812 0.00063 0.00000 -0.00738 -0.00763 0.43048 D47 2.60754 0.00232 0.00000 -0.01798 -0.01822 2.58932 D48 0.43736 0.00050 0.00000 -0.03302 -0.03249 0.40487 D49 -1.71541 -0.00075 0.00000 -0.00311 -0.00356 -1.71896 D50 0.46858 0.00451 0.00000 0.00518 0.00425 0.47283 D51 -1.70160 0.00269 0.00000 -0.00986 -0.01003 -1.71163 D52 2.42882 0.00144 0.00000 0.02005 0.01891 2.44773 D53 -0.31360 -0.00406 0.00000 -0.01792 -0.01724 -0.33084 D54 1.68151 -0.00484 0.00000 -0.01683 -0.01666 1.66486 D55 -2.51224 -0.00459 0.00000 -0.01854 -0.01825 -2.53049 D56 1.67219 0.00543 0.00000 0.00303 0.00357 1.67577 D57 -2.61588 0.00466 0.00000 0.00412 0.00415 -2.61172 D58 -0.52644 0.00490 0.00000 0.00241 0.00256 -0.52388 D59 -2.49545 0.00302 0.00000 -0.00045 -0.00002 -2.49547 D60 -0.50033 0.00224 0.00000 0.00064 0.00056 -0.49977 D61 1.58910 0.00249 0.00000 -0.00107 -0.00103 1.58807 D62 -0.16518 -0.00500 0.00000 -0.01308 -0.01330 -0.17848 D63 2.94719 -0.00533 0.00000 -0.01415 -0.01424 2.93296 D64 0.30185 0.00650 0.00000 -0.00135 -0.00133 0.30052 D65 -2.86324 0.01235 0.00000 0.00963 0.00932 -2.85391 D66 0.46317 0.01578 0.00000 0.02379 0.02311 0.48629 D67 2.47469 -0.00222 0.00000 0.01351 0.01308 2.48777 D68 -1.73413 0.01064 0.00000 0.05001 0.04945 -1.68467 D69 -1.71240 0.01839 0.00000 0.01691 0.01679 -1.69562 D70 0.29911 0.00039 0.00000 0.00664 0.00675 0.30587 D71 2.37348 0.01325 0.00000 0.04313 0.04313 2.41661 D72 2.40437 0.00543 0.00000 -0.04698 -0.04729 2.35707 D73 -1.86730 -0.01258 0.00000 -0.05726 -0.05732 -1.92463 D74 0.20707 0.00028 0.00000 -0.02076 -0.02095 0.18612 D75 1.89481 -0.00697 0.00000 -0.05334 -0.05292 1.84188 D76 -1.21757 -0.00560 0.00000 -0.05068 -0.05026 -1.26783 D77 -0.03651 0.00239 0.00000 0.02284 0.02269 -0.01382 D78 3.13430 0.00376 0.00000 0.02550 0.02535 -3.12353 D79 -2.16965 -0.01212 0.00000 -0.03981 -0.04018 -2.20983 D80 1.00116 -0.01075 0.00000 -0.03715 -0.03752 0.96365 D81 -2.28319 0.01014 0.00000 -0.01039 -0.01035 -2.29354 D82 0.88192 0.00518 0.00000 -0.02033 -0.02041 0.86151 D83 -0.33672 0.00354 0.00000 0.01977 0.01945 -0.31727 D84 2.82838 -0.00142 0.00000 0.00983 0.00939 2.83777 D85 1.86379 0.01835 0.00000 0.04602 0.04635 1.91014 D86 -1.25429 0.01339 0.00000 0.03607 0.03629 -1.21800 Item Value Threshold Converged? Maximum Force 0.090468 0.000450 NO RMS Force 0.019457 0.000300 NO Maximum Displacement 0.160940 0.001800 NO RMS Displacement 0.042435 0.001200 NO Predicted change in Energy=-4.061683D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480372 1.810115 0.447774 2 1 0 -2.493863 1.869613 0.809726 3 6 0 -0.585516 2.884562 0.627108 4 1 0 -0.844779 3.806169 1.120434 5 6 0 -1.013841 0.663621 -0.250709 6 1 0 -1.844412 -0.006485 -0.413681 7 6 0 0.651714 2.600586 0.112630 8 1 0 1.413832 3.334985 0.325867 9 6 0 0.208679 0.053748 0.329097 10 1 0 0.668238 -0.510401 -0.473464 11 1 0 0.044410 -0.603982 1.172984 12 6 0 1.072481 1.250222 0.797081 13 1 0 0.889711 1.432536 1.849425 14 1 0 2.112112 0.995362 0.641833 15 8 0 -1.547910 2.517800 -3.675696 16 6 0 0.027768 1.249837 -2.363516 17 6 0 0.367077 2.539069 -2.131897 18 1 0 0.883646 0.670205 -2.668303 19 1 0 1.296613 2.917782 -2.525162 20 6 0 -1.140739 1.199838 -3.318760 21 6 0 -0.800360 3.321554 -2.757468 22 8 0 -1.724032 0.184550 -3.736878 23 8 0 -1.087412 4.510393 -2.534107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077828 0.000000 3 C 1.409739 2.169161 0.000000 4 H 2.200155 2.562473 1.077008 0.000000 5 C 1.421259 2.183896 2.426232 3.432815 0.000000 6 H 2.043200 2.332006 3.320574 4.229551 1.079560 7 C 2.298469 3.303774 1.369696 2.169928 2.580295 8 H 3.273608 4.201371 2.071478 2.440220 3.655437 9 C 2.439632 3.291216 2.955176 3.977015 1.484141 10 H 3.293934 4.160519 3.782715 4.843811 2.063331 11 H 2.945972 3.562787 3.586743 4.499205 2.180278 12 C 2.636769 3.619753 2.334290 3.211433 2.407219 13 H 2.779296 3.566593 2.403900 3.028864 2.936887 14 H 3.688824 4.691216 3.293401 4.107663 3.267761 15 O 4.184302 4.629685 4.424346 5.015691 3.931125 16 C 3.239097 4.100269 3.462986 4.408409 2.427458 17 C 3.255633 4.157679 2.939201 3.694833 2.993845 18 H 4.074053 4.994279 4.233385 5.213084 3.073314 19 H 4.216269 5.156340 3.671555 4.320320 3.948744 20 C 3.830740 4.395900 4.326250 5.156257 3.117141 21 C 3.608385 4.207250 3.419425 3.908318 3.659784 22 O 4.495904 4.909550 5.256488 6.122311 3.589883 23 O 4.041972 4.486986 3.590056 3.729675 4.474033 6 7 8 9 10 6 H 0.000000 7 C 3.647529 0.000000 8 H 4.725305 1.079646 0.000000 9 C 2.184154 2.594133 3.495558 0.000000 10 H 2.563379 3.165757 3.997729 1.083310 0.000000 11 H 2.538141 3.429639 4.255395 1.082469 1.763154 12 C 3.399047 1.571306 2.164440 1.548132 2.208504 13 H 3.829864 2.106523 2.493040 2.162466 3.036423 14 H 4.215671 2.233733 2.461964 2.146508 2.365582 15 O 4.135295 4.381394 5.045019 5.019514 4.933112 16 C 2.980815 2.888794 3.674479 2.951867 2.661003 17 C 3.784547 2.263339 2.787432 3.501200 3.484302 18 H 3.603266 3.393192 4.043168 3.133688 2.501509 19 H 4.782857 2.733945 2.883777 4.187253 4.044349 20 C 3.223329 4.116967 4.936394 4.054788 3.780611 21 C 4.202287 3.296327 3.796021 4.606907 4.696523 22 O 3.330859 5.128364 6.023067 4.503847 4.105580 23 O 5.046924 3.698262 3.977092 5.453391 5.704114 11 12 13 14 15 11 H 0.000000 12 C 2.153208 0.000000 13 H 2.306406 1.083545 0.000000 14 H 2.667473 1.081614 1.773038 0.000000 15 O 5.982533 5.336566 6.135695 5.861282 0.000000 16 C 3.992963 3.328783 4.304091 3.666247 2.410872 17 C 4.572212 3.276832 4.165151 3.622396 2.459867 18 H 4.133201 3.518659 4.581599 3.545681 3.215729 19 H 5.258053 3.724016 4.637730 3.793494 3.094354 20 C 4.983383 4.673438 5.557608 5.129244 1.424856 21 C 5.618889 4.520261 5.258154 5.044690 1.431082 22 O 5.277871 5.432581 6.292528 5.877629 2.340687 23 O 6.417194 5.137184 5.709429 5.716554 2.342159 16 17 18 19 20 16 C 0.000000 17 C 1.353107 0.000000 18 H 1.077681 2.011773 0.000000 19 H 2.101936 1.078015 2.289680 0.000000 20 C 1.510099 2.340020 2.191287 3.085743 0.000000 21 C 2.265613 1.538353 3.142209 2.148090 2.220942 22 O 2.467745 3.534469 2.859668 4.250072 1.243328 23 O 3.450210 2.482625 4.318579 2.867066 3.402689 21 22 23 21 C 0.000000 22 O 3.413680 0.000000 23 O 1.243232 4.534849 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 1.415581 0.152550 1.510734 2 1 0 1.417609 0.175674 2.588311 3 6 0 1.657756 1.322910 0.763088 4 1 0 1.854001 2.286431 1.202477 5 6 0 1.138573 -1.046830 0.800289 6 1 0 0.853445 -1.811795 1.506675 7 6 0 1.628962 1.074982 -0.583674 8 1 0 1.926470 1.905047 -1.206665 9 6 0 2.183886 -1.427105 -0.182252 10 1 0 1.694911 -2.074201 -0.900397 11 1 0 3.042563 -1.942301 0.228829 12 6 0 2.660329 -0.090372 -0.801007 13 1 0 3.543314 0.252088 -0.274576 14 1 0 2.896392 -0.266882 -1.841683 15 8 0 -2.569844 0.129301 0.236281 16 6 0 -0.604724 -0.735924 -0.860074 17 6 0 -0.532431 0.600521 -1.059036 18 1 0 -0.502746 -1.274274 -1.788070 19 1 0 -0.675374 0.993508 -2.052638 20 6 0 -1.853019 -1.062030 -0.075336 21 6 0 -1.636241 1.147430 -0.137610 22 8 0 -2.229198 -2.185545 0.301583 23 8 0 -1.751284 2.323733 0.248011 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2536357 0.7133415 0.5592597 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 455.2034269240 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.005071 -0.000191 0.005973 Ang= 0.90 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) = 0.897335452771E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015242574 0.007909802 -0.017325322 2 1 -0.016807643 0.003547887 -0.004192361 3 6 -0.051848448 -0.017432073 -0.012700411 4 1 -0.008083261 0.014930517 -0.001441147 5 6 -0.028507129 0.005707420 0.042365081 6 1 -0.007760982 -0.017719347 -0.023834344 7 6 0.051202574 -0.023218873 0.030262098 8 1 0.018037774 0.015126077 -0.019189213 9 6 0.016468361 0.052285864 -0.023105971 10 1 0.019479131 -0.015849488 -0.015157101 11 1 -0.011665734 -0.014497585 0.017739773 12 6 -0.009970029 -0.005455113 -0.056308841 13 1 0.000143489 0.001069536 0.026883266 14 1 0.023604667 0.000479072 -0.005683796 15 8 0.022319121 -0.008480026 0.037419191 16 6 -0.023507078 -0.041484956 -0.019033711 17 6 -0.026440761 0.052067430 -0.002411726 18 1 0.005013619 -0.037117957 0.013162779 19 1 0.023599650 0.014414823 0.021440608 20 6 -0.022608951 -0.047788040 0.007289430 21 6 -0.002730212 0.060165397 0.022824298 22 8 0.015622906 0.052438772 0.004915862 23 8 -0.000803637 -0.051099141 -0.023918440 ------------------------------------------------------------------- Cartesian Forces: Max 0.060165397 RMS 0.025995356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063642116 RMS 0.014396001 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 --- -0.10556 -0.00290 0.00164 0.00374 0.00687 Eigenvalues --- 0.00824 0.00877 0.01112 0.01536 0.01746 Eigenvalues --- 0.01823 0.02197 0.02363 0.02707 0.02834 Eigenvalues --- 0.03154 0.03273 0.03430 0.03597 0.03674 Eigenvalues --- 0.03850 0.04032 0.04149 0.04410 0.04720 Eigenvalues --- 0.04866 0.06157 0.06481 0.06924 0.07252 Eigenvalues --- 0.08683 0.10322 0.10384 0.10767 0.11055 Eigenvalues --- 0.12033 0.13251 0.15311 0.17898 0.22243 Eigenvalues --- 0.23486 0.26516 0.29721 0.30539 0.32741 Eigenvalues --- 0.37248 0.38963 0.39226 0.39896 0.40069 Eigenvalues --- 0.40388 0.40522 0.40765 0.40978 0.41203 Eigenvalues --- 0.43725 0.44307 0.47331 0.51119 0.72253 Eigenvalues --- 0.72909 0.94912 0.95875 Eigenvectors required to have negative eigenvalues: R11 R8 R3 R2 R19 1 -0.63612 -0.62069 0.14866 -0.13292 0.11259 R5 D73 D6 D67 D85 1 0.10696 0.10005 0.09132 0.07427 -0.07415 RFO step: Lambda0=7.301731490D-03 Lambda=-9.85835084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.04318967 RMS(Int)= 0.00115997 Iteration 2 RMS(Cart)= 0.00138835 RMS(Int)= 0.00063200 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00063200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03680 0.01459 0.00000 0.01182 0.01182 2.04862 R2 2.66402 0.00116 0.00000 0.00898 0.00924 2.67326 R3 2.68579 -0.00209 0.00000 -0.02170 -0.02253 2.66326 R4 2.03525 0.01406 0.00000 0.01050 0.01050 2.04575 R5 2.58835 0.05077 0.00000 0.00612 0.00720 2.59555 R6 2.04007 0.02057 0.00000 0.01575 0.01575 2.05582 R7 2.80462 0.01448 0.00000 0.00679 0.00699 2.81161 R8 4.58723 -0.03107 0.00000 -0.13832 -0.13907 4.44816 R9 2.04024 0.01923 0.00000 0.01179 0.01179 2.05203 R10 2.96934 -0.01222 0.00000 -0.05023 -0.05036 2.91898 R11 4.27709 -0.03269 0.00000 0.15881 0.15910 4.43620 R12 2.04716 0.02775 0.00000 0.01995 0.01995 2.06711 R13 2.04557 0.02441 0.00000 0.01885 0.01885 2.06442 R14 2.92555 0.00400 0.00000 -0.00760 -0.00745 2.91809 R15 2.04760 0.02626 0.00000 0.02181 0.02181 2.06941 R16 2.04395 0.02339 0.00000 0.01852 0.01852 2.06247 R17 2.69259 -0.01102 0.00000 -0.01252 -0.01256 2.68003 R18 2.70435 -0.01998 0.00000 -0.01304 -0.01300 2.69135 R19 2.55700 0.06364 0.00000 0.01922 0.01934 2.57634 R20 2.03652 0.02022 0.00000 0.01265 0.01265 2.04917 R21 2.85367 -0.01864 0.00000 -0.01025 -0.01023 2.84345 R22 2.03715 0.01759 0.00000 0.00860 0.00860 2.04575 R23 2.90707 -0.01286 0.00000 -0.02665 -0.02673 2.88034 R24 2.34955 -0.05180 0.00000 -0.02032 -0.02032 2.32923 R25 2.34937 -0.05298 0.00000 -0.02080 -0.02080 2.32857 A1 2.10841 0.00029 0.00000 -0.00413 -0.00357 2.10484 A2 2.11557 -0.00284 0.00000 0.00223 0.00281 2.11838 A3 2.05892 0.00254 0.00000 0.00167 0.00048 2.05940 A4 2.16235 -0.00390 0.00000 -0.01180 -0.01219 2.15016 A5 1.94720 0.00322 0.00000 0.01231 0.01299 1.96019 A6 2.17354 0.00067 0.00000 -0.00032 -0.00071 2.17284 A7 1.89903 -0.00113 0.00000 0.01232 0.01250 1.91153 A8 1.99312 0.01336 0.00000 0.02165 0.02075 2.01387 A9 1.95389 0.00232 0.00000 -0.01459 -0.01531 1.93858 A10 2.02377 0.01135 0.00000 0.00530 0.00467 2.02845 A11 1.92691 -0.00378 0.00000 -0.02514 -0.02517 1.90174 A12 1.65671 -0.02504 0.00000 -0.00598 -0.00489 1.65182 A13 2.00690 0.01209 0.00000 0.03270 0.02960 2.03650 A14 1.83014 0.01376 0.00000 0.04713 0.04512 1.87526 A15 1.83851 -0.01824 0.00000 -0.07969 -0.07881 1.75971 A16 1.88548 0.00621 0.00000 0.03233 0.03105 1.91653 A17 1.87877 -0.00683 0.00000 -0.01310 -0.01265 1.86612 A18 2.02895 -0.00652 0.00000 -0.01924 -0.01879 2.01016 A19 1.84836 0.00397 0.00000 0.01055 0.01075 1.85910 A20 2.01445 -0.00895 0.00000 -0.02156 -0.02167 1.99278 A21 1.83394 0.00923 0.00000 0.02068 0.02058 1.85452 A22 1.90234 0.00119 0.00000 -0.00054 -0.00055 1.90179 A23 1.97113 -0.00480 0.00000 -0.00935 -0.00944 1.96169 A24 1.89506 -0.00079 0.00000 0.00003 0.00011 1.89516 A25 1.96394 0.00173 0.00000 0.00291 0.00262 1.96656 A26 1.80625 0.00241 0.00000 0.00179 0.00202 1.80827 A27 1.97944 -0.00552 0.00000 -0.00370 -0.00381 1.97563 A28 1.90658 -0.00792 0.00000 -0.00878 -0.00885 1.89772 A29 1.88684 0.00930 0.00000 0.01119 0.01143 1.89828 A30 1.91897 -0.00087 0.00000 -0.00470 -0.00473 1.91424 A31 1.78186 0.03515 0.00000 0.02582 0.02593 1.80779 A32 1.76064 -0.00162 0.00000 0.04875 0.04878 1.80942 A33 2.04547 -0.00602 0.00000 -0.07325 -0.07392 1.97155 A34 1.78293 -0.00613 0.00000 -0.00980 -0.00972 1.77321 A35 1.94091 0.00968 0.00000 0.02596 0.02718 1.96809 A36 1.91120 -0.00714 0.00000 -0.00936 -0.00950 1.90170 A37 2.00185 0.00850 0.00000 0.01877 0.01739 2.01924 A38 1.79998 -0.00585 0.00000 -0.04976 -0.04945 1.75053 A39 1.81706 -0.01260 0.00000 -0.04658 -0.04582 1.77124 A40 2.07702 0.00485 0.00000 0.02705 0.02686 2.10389 A41 2.08117 0.00845 0.00000 0.03041 0.02798 2.10914 A42 1.79746 0.00033 0.00000 0.01399 0.01405 1.81152 A43 1.90427 0.00567 0.00000 0.02693 0.02625 1.93051 A44 1.92726 -0.01277 0.00000 -0.01248 -0.01241 1.91485 A45 2.13770 -0.01476 0.00000 -0.02428 -0.02433 2.11337 A46 2.21778 0.02751 0.00000 0.03683 0.03679 2.25457 A47 1.95159 -0.01602 0.00000 -0.01898 -0.01907 1.93252 A48 2.13144 -0.01444 0.00000 -0.02873 -0.02875 2.10269 A49 2.20007 0.03051 0.00000 0.04792 0.04790 2.24797 D1 -0.00051 -0.00209 0.00000 -0.02584 -0.02558 -0.02610 D2 3.12721 -0.00332 0.00000 -0.01095 -0.01075 3.11646 D3 3.11567 -0.00228 0.00000 -0.03625 -0.03583 3.07984 D4 -0.03980 -0.00351 0.00000 -0.02135 -0.02100 -0.06079 D5 0.10009 0.00249 0.00000 -0.02283 -0.02255 0.07753 D6 -2.19138 -0.02355 0.00000 -0.05959 -0.05945 -2.25083 D7 2.23459 -0.00155 0.00000 -0.05564 -0.05563 2.17896 D8 -3.01599 0.00263 0.00000 -0.01228 -0.01212 -3.02811 D9 0.97573 -0.02341 0.00000 -0.04904 -0.04902 0.92671 D10 -0.88149 -0.00141 0.00000 -0.04509 -0.04519 -0.92668 D11 -3.01660 -0.00747 0.00000 -0.04508 -0.04580 -3.06241 D12 -0.94864 0.01619 0.00000 0.04477 0.04598 -0.90266 D13 1.20126 0.00653 0.00000 0.00672 0.00674 1.20800 D14 0.11101 -0.00876 0.00000 -0.03017 -0.03085 0.08016 D15 2.17897 0.01490 0.00000 0.05967 0.06094 2.23991 D16 -1.95431 0.00525 0.00000 0.02162 0.02170 -1.93261 D17 -2.75087 0.01086 0.00000 0.03112 0.03137 -2.71949 D18 1.42617 0.01199 0.00000 0.03741 0.03767 1.46384 D19 -0.66058 0.01171 0.00000 0.03540 0.03600 -0.62458 D20 1.30322 -0.01106 0.00000 -0.01271 -0.01272 1.29050 D21 -0.80293 -0.00994 0.00000 -0.00642 -0.00642 -0.80936 D22 -2.88968 -0.01022 0.00000 -0.00843 -0.00809 -2.89778 D23 -0.71328 0.00414 0.00000 0.01817 0.01776 -0.69552 D24 -2.81944 0.00526 0.00000 0.02446 0.02406 -2.79538 D25 1.37700 0.00498 0.00000 0.02245 0.02239 1.39939 D26 0.39433 0.00268 0.00000 0.01376 0.01359 0.40792 D27 2.50365 0.01037 0.00000 0.04194 0.04022 2.54387 D28 -1.57619 0.01264 0.00000 0.01131 0.01130 -1.56489 D29 2.51284 0.00017 0.00000 0.00196 0.00229 2.51513 D30 -1.66103 0.00786 0.00000 0.03014 0.02893 -1.63210 D31 0.54232 0.01013 0.00000 -0.00048 0.00000 0.54233 D32 -1.67514 -0.00040 0.00000 -0.00292 -0.00241 -1.67754 D33 0.43418 0.00728 0.00000 0.02526 0.02422 0.45841 D34 2.63753 0.00955 0.00000 -0.00537 -0.00470 2.63284 D35 1.19405 -0.02468 0.00000 -0.05276 -0.05336 1.14069 D36 -0.86189 -0.01755 0.00000 -0.04481 -0.04531 -0.90721 D37 -2.94045 -0.01517 0.00000 -0.03836 -0.03893 -2.97937 D38 -2.94081 0.00056 0.00000 0.02929 0.02959 -2.91122 D39 1.28644 0.00769 0.00000 0.03723 0.03763 1.32406 D40 -0.79212 0.01008 0.00000 0.04368 0.04402 -0.74810 D41 -0.82789 -0.00796 0.00000 0.02414 0.02395 -0.80394 D42 -2.88383 -0.00084 0.00000 0.03208 0.03199 -2.85184 D43 1.32080 0.00155 0.00000 0.03853 0.03838 1.35918 D44 -1.54442 0.00189 0.00000 0.00715 0.00759 -1.53682 D45 2.55431 0.00092 0.00000 0.01779 0.01636 2.57067 D46 0.43048 0.00057 0.00000 0.00286 0.00256 0.43304 D47 2.58932 0.00150 0.00000 0.02020 0.02051 2.60983 D48 0.40487 0.00054 0.00000 0.03084 0.02927 0.43414 D49 -1.71896 0.00018 0.00000 0.01591 0.01547 -1.70349 D50 0.47283 0.00305 0.00000 0.00112 0.00243 0.47526 D51 -1.71163 0.00209 0.00000 0.01176 0.01119 -1.70044 D52 2.44773 0.00173 0.00000 -0.00317 -0.00261 2.44512 D53 -0.33084 -0.00246 0.00000 0.00092 0.00066 -0.33018 D54 1.66486 -0.00338 0.00000 -0.00061 -0.00082 1.66404 D55 -2.53049 -0.00352 0.00000 -0.00475 -0.00495 -2.53544 D56 1.67577 0.00537 0.00000 0.02113 0.02100 1.69677 D57 -2.61172 0.00444 0.00000 0.01960 0.01953 -2.59219 D58 -0.52388 0.00430 0.00000 0.01545 0.01539 -0.50849 D59 -2.49547 0.00321 0.00000 0.01442 0.01434 -2.48113 D60 -0.49977 0.00229 0.00000 0.01289 0.01286 -0.48691 D61 1.58807 0.00215 0.00000 0.00875 0.00872 1.59679 D62 -0.17848 -0.00391 0.00000 -0.00160 -0.00174 -0.18023 D63 2.93296 -0.00419 0.00000 0.00129 0.00098 2.93394 D64 0.30052 0.00432 0.00000 0.00266 0.00274 0.30326 D65 -2.85391 0.00894 0.00000 0.01970 0.01895 -2.83497 D66 0.48629 0.01234 0.00000 0.01151 0.01120 0.49749 D67 2.48777 -0.00337 0.00000 -0.06735 -0.06809 2.41968 D68 -1.68467 0.00935 0.00000 -0.00301 -0.00303 -1.68770 D69 -1.69562 0.01556 0.00000 0.05559 0.05486 -1.64076 D70 0.30587 -0.00015 0.00000 -0.02327 -0.02444 0.28143 D71 2.41661 0.01257 0.00000 0.04107 0.04063 2.45724 D72 2.35707 0.00265 0.00000 0.01875 0.01835 2.37543 D73 -1.92463 -0.01306 0.00000 -0.06011 -0.06094 -1.98556 D74 0.18612 -0.00034 0.00000 0.00423 0.00413 0.19025 D75 1.84188 -0.00501 0.00000 0.04541 0.04553 1.88741 D76 -1.26783 -0.00374 0.00000 0.04373 0.04395 -1.22388 D77 -0.01382 0.00179 0.00000 -0.00143 -0.00125 -0.01507 D78 -3.12353 0.00305 0.00000 -0.00311 -0.00283 -3.12637 D79 -2.20983 -0.01187 0.00000 -0.04301 -0.04389 -2.25372 D80 0.96365 -0.01061 0.00000 -0.04469 -0.04547 0.91817 D81 -2.29354 0.00770 0.00000 0.03770 0.03765 -2.25589 D82 0.86151 0.00328 0.00000 0.02056 0.02048 0.88198 D83 -0.31727 0.00303 0.00000 -0.00114 -0.00106 -0.31834 D84 2.83777 -0.00139 0.00000 -0.01827 -0.01824 2.81954 D85 1.91014 0.01651 0.00000 0.05889 0.05831 1.96845 D86 -1.21800 0.01209 0.00000 0.04176 0.04113 -1.17687 Item Value Threshold Converged? Maximum Force 0.063642 0.000450 NO RMS Force 0.014396 0.000300 NO Maximum Displacement 0.176281 0.001800 NO RMS Displacement 0.043250 0.001200 NO Predicted change in Energy=-3.247977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.483261 1.809786 0.401066 2 1 0 -2.517740 1.884153 0.716587 3 6 0 -0.585736 2.881695 0.617019 4 1 0 -0.879640 3.817836 1.074409 5 6 0 -1.001694 0.669164 -0.272216 6 1 0 -1.825886 -0.014286 -0.464867 7 6 0 0.684524 2.594086 0.180857 8 1 0 1.449054 3.338844 0.380799 9 6 0 0.233077 0.065834 0.297872 10 1 0 0.715863 -0.482409 -0.516308 11 1 0 0.053455 -0.619234 1.129651 12 6 0 1.094032 1.242496 0.806538 13 1 0 0.900169 1.383963 1.875003 14 1 0 2.146859 0.999190 0.653112 15 8 0 -1.547987 2.502391 -3.647176 16 6 0 0.000504 1.255244 -2.319847 17 6 0 0.355394 2.559680 -2.143234 18 1 0 0.843017 0.622054 -2.575019 19 1 0 1.307880 2.929138 -2.501310 20 6 0 -1.172428 1.190722 -3.260139 21 6 0 -0.793422 3.337480 -2.774472 22 8 0 -1.795629 0.205825 -3.661185 23 8 0 -1.107360 4.518027 -2.612823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084081 0.000000 3 C 1.414630 2.176613 0.000000 4 H 2.202274 2.559401 1.082564 0.000000 5 C 1.409338 2.179983 2.420549 3.426723 0.000000 6 H 2.048041 2.340634 3.330939 4.236733 1.087893 7 C 2.315796 3.323478 1.373505 2.177753 2.598833 8 H 3.307098 4.238435 2.098845 2.476559 3.682361 9 C 2.449048 3.323944 2.949811 3.989821 1.487840 10 H 3.306339 4.192474 3.780977 4.854701 2.082236 11 H 2.965210 3.612287 3.595534 4.534458 2.176819 12 C 2.669955 3.669429 2.354678 3.255689 2.425796 13 H 2.834529 3.643381 2.456347 3.119681 2.956108 14 H 3.728051 4.748229 3.318464 4.157157 3.298263 15 O 4.107573 4.512767 4.387842 4.946761 3.879370 16 C 3.148403 3.994623 3.407962 4.343098 2.353866 17 C 3.227454 4.109722 2.934011 3.668991 2.986042 18 H 3.959717 4.870549 4.163702 5.147707 2.950946 19 H 4.179378 5.107076 3.648562 4.284950 3.925618 20 C 3.726162 4.255005 4.270358 5.076983 3.037904 21 C 3.590790 4.156071 3.428278 3.879699 3.663956 22 O 4.378602 4.743746 5.189139 6.025903 3.511429 23 O 4.069324 4.473414 3.658080 3.760026 4.505924 6 7 8 9 10 6 H 0.000000 7 C 3.677326 0.000000 8 H 4.762758 1.085885 0.000000 9 C 2.197162 2.570906 3.492574 0.000000 10 H 2.585010 3.154655 3.993037 1.093866 0.000000 11 H 2.537789 3.409382 4.263198 1.092446 1.779518 12 C 3.423725 1.544658 2.168402 1.544188 2.206407 13 H 3.855058 2.093091 2.521008 2.160976 3.039027 14 H 4.249672 2.214756 2.456638 2.158682 2.368634 15 O 4.066692 4.432420 5.089841 4.967133 4.882252 16 C 2.896266 2.917859 3.705829 2.884656 2.604598 17 C 3.768316 2.347533 2.859009 3.491881 3.468592 18 H 3.461317 3.392475 4.060183 2.989132 2.339722 19 H 4.757240 2.773960 2.914505 4.145977 3.991161 20 C 3.113294 4.154294 4.974236 3.987513 3.727415 21 C 4.199356 3.386876 3.870973 4.603984 4.687089 22 O 3.204032 5.159093 6.056518 4.450773 4.083076 23 O 5.066740 3.836280 4.109439 5.485521 5.720478 11 12 13 14 15 11 H 0.000000 12 C 2.157137 0.000000 13 H 2.298972 1.095086 0.000000 14 H 2.688629 1.091413 1.787541 0.000000 15 O 5.926823 5.329462 6.143192 5.865490 0.000000 16 C 3.926259 3.312136 4.292171 3.675716 2.390607 17 C 4.572575 3.313867 4.222005 3.669336 2.426516 18 H 3.986073 3.447156 4.515138 3.501866 3.225226 19 H 5.229570 3.719186 4.658960 3.791960 3.106622 20 C 4.903977 4.655898 5.541001 5.134967 1.418210 21 C 5.622719 4.557968 5.319972 5.085390 1.424202 22 O 5.201148 5.420828 6.269348 5.897949 2.309923 23 O 6.461041 5.221805 5.830361 5.799869 2.307991 16 17 18 19 20 16 C 0.000000 17 C 1.363338 0.000000 18 H 1.084375 2.044164 0.000000 19 H 2.131685 1.082565 2.354605 0.000000 20 C 1.504687 2.335758 2.203359 3.122474 0.000000 21 C 2.274359 1.524209 3.176673 2.157970 2.233403 22 O 2.475189 3.531531 2.883653 4.288766 1.232574 23 O 3.458171 2.489033 4.357063 2.893162 3.390311 21 22 23 21 C 0.000000 22 O 3.405575 0.000000 23 O 1.232225 4.490865 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 1.337390 0.127294 1.521704 2 1 0 1.264667 0.129744 2.603340 3 6 0 1.611871 1.322060 0.815750 4 1 0 1.737032 2.281715 1.300870 5 6 0 1.119767 -1.047576 0.774338 6 1 0 0.809796 -1.849953 1.440387 7 6 0 1.697590 1.118711 -0.539911 8 1 0 1.981389 1.974954 -1.144438 9 6 0 2.183996 -1.384042 -0.209468 10 1 0 1.713118 -2.005527 -0.976653 11 1 0 3.031403 -1.926504 0.216060 12 6 0 2.693081 -0.039263 -0.772424 13 1 0 3.579722 0.265734 -0.206687 14 1 0 2.956269 -0.175502 -1.822830 15 8 0 -2.547686 0.073567 0.189240 16 6 0 -0.547719 -0.718084 -0.854037 17 6 0 -0.540117 0.630371 -1.054794 18 1 0 -0.366727 -1.278836 -1.764349 19 1 0 -0.627072 1.043636 -2.051588 20 6 0 -1.791134 -1.092144 -0.093721 21 6 0 -1.668281 1.136778 -0.163721 22 8 0 -2.161870 -2.201441 0.295193 23 8 0 -1.872726 2.279862 0.248517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619983 0.7159576 0.5617318 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 455.8634491099 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.007778 0.007341 -0.009118 Ang= -1.61 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) = 0.572506834167E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 1.0012 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 0.012997446 0.009156161 -0.012088486 2 1 -0.012172357 0.003917726 -0.005900181 3 6 -0.035111143 -0.015658393 -0.014683885 4 1 -0.006116646 0.011346120 -0.004159322 5 6 -0.027609034 -0.001567562 0.038798262 6 1 -0.002378929 -0.014057416 -0.020909022 7 6 0.033552399 -0.011886995 0.037303664 8 1 0.012813427 0.011289540 -0.017978592 9 6 0.014297675 0.042584834 -0.020958805 10 1 0.014953272 -0.011772192 -0.009405267 11 1 -0.009470806 -0.010909397 0.011740113 12 6 -0.006727169 -0.006562071 -0.046488496 13 1 0.001433479 -0.000479738 0.019804391 14 1 0.016803911 0.000610547 -0.003977262 15 8 0.012705658 -0.005365601 0.026548623 16 6 -0.009262579 -0.026998670 -0.018207589 17 6 -0.019307054 0.033112789 -0.010753295 18 1 0.000167049 -0.029729896 0.015209685 19 1 0.018121686 0.011152288 0.022776061 20 6 -0.017389351 -0.030127084 0.011950654 21 6 -0.001162777 0.040158760 0.017535345 22 8 0.009792850 0.032381377 -0.000343314 23 8 -0.000931005 -0.030595127 -0.015813284 ------------------------------------------------------------------- Cartesian Forces: Max 0.046488496 RMS 0.019476487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044514585 RMS 0.010538184 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10366 -0.00230 0.00158 0.00372 0.00676 Eigenvalues --- 0.00825 0.00877 0.01111 0.01533 0.01734 Eigenvalues --- 0.01829 0.02207 0.02355 0.02683 0.02792 Eigenvalues --- 0.03160 0.03271 0.03402 0.03618 0.03681 Eigenvalues --- 0.03787 0.04027 0.04140 0.04387 0.04716 Eigenvalues --- 0.04861 0.06066 0.06445 0.06766 0.07234 Eigenvalues --- 0.08667 0.10322 0.10378 0.10665 0.11042 Eigenvalues --- 0.12022 0.13229 0.15412 0.17900 0.22256 Eigenvalues --- 0.23475 0.26658 0.29695 0.30512 0.32738 Eigenvalues --- 0.37219 0.39008 0.39261 0.39900 0.40070 Eigenvalues --- 0.40359 0.40516 0.40763 0.40985 0.41225 Eigenvalues --- 0.43760 0.44288 0.47247 0.51136 0.72213 Eigenvalues --- 0.72649 0.94913 0.96164 Eigenvectors required to have negative eigenvalues: R8 R11 R3 R2 R19 1 0.62947 0.62899 -0.14570 0.13367 -0.11100 R5 D73 D6 D15 D67 1 -0.10624 -0.10023 -0.08953 0.07567 -0.07494 RFO step: Lambda0=3.736027231D-03 Lambda=-7.51349239D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.04651649 RMS(Int)= 0.00122585 Iteration 2 RMS(Cart)= 0.00147826 RMS(Int)= 0.00068279 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00068279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04862 0.01017 0.00000 0.00940 0.00940 2.05802 R2 2.67326 0.00051 0.00000 0.00672 0.00694 2.68020 R3 2.66326 -0.00030 0.00000 -0.01440 -0.01524 2.64803 R4 2.04575 0.00971 0.00000 0.00869 0.00869 2.05444 R5 2.59555 0.03391 0.00000 0.00080 0.00186 2.59741 R6 2.05582 0.01434 0.00000 0.01223 0.01223 2.06805 R7 2.81161 0.01007 0.00000 0.00487 0.00505 2.81666 R8 4.44816 -0.02535 0.00000 -0.16176 -0.16246 4.28570 R9 2.05203 0.01345 0.00000 0.00839 0.00839 2.06042 R10 2.91898 -0.00743 0.00000 -0.03349 -0.03356 2.88542 R11 4.43620 -0.02524 0.00000 0.14436 0.14458 4.58078 R12 2.06711 0.01950 0.00000 0.01680 0.01680 2.08391 R13 2.06442 0.01734 0.00000 0.01648 0.01648 2.08090 R14 2.91809 0.00231 0.00000 -0.00836 -0.00820 2.90989 R15 2.06941 0.01901 0.00000 0.01907 0.01907 2.08849 R16 2.06247 0.01663 0.00000 0.01558 0.01558 2.07805 R17 2.68003 -0.00621 0.00000 -0.00924 -0.00933 2.67070 R18 2.69135 -0.01214 0.00000 -0.00404 -0.00403 2.68732 R19 2.57634 0.04451 0.00000 0.01566 0.01582 2.59216 R20 2.04917 0.01391 0.00000 0.00931 0.00931 2.05848 R21 2.84345 -0.01194 0.00000 -0.00374 -0.00372 2.83973 R22 2.04575 0.01222 0.00000 0.00581 0.00581 2.05156 R23 2.88034 -0.00800 0.00000 -0.02013 -0.02018 2.86016 R24 2.32923 -0.03071 0.00000 -0.01041 -0.01041 2.31881 R25 2.32857 -0.03115 0.00000 -0.01077 -0.01077 2.31780 A1 2.10484 0.00039 0.00000 -0.00359 -0.00304 2.10180 A2 2.11838 -0.00162 0.00000 0.00088 0.00146 2.11984 A3 2.05940 0.00120 0.00000 0.00233 0.00113 2.06053 A4 2.15016 -0.00329 0.00000 -0.01194 -0.01233 2.13783 A5 1.96019 0.00356 0.00000 0.01470 0.01536 1.97555 A6 2.17284 -0.00028 0.00000 -0.00278 -0.00318 2.16966 A7 1.91153 0.00106 0.00000 0.01652 0.01646 1.92798 A8 2.01387 0.01046 0.00000 0.01957 0.01860 2.03247 A9 1.93858 -0.00061 0.00000 -0.02438 -0.02509 1.91349 A10 2.02845 0.00773 0.00000 0.00460 0.00408 2.03252 A11 1.90174 -0.00335 0.00000 -0.02843 -0.02847 1.87327 A12 1.65182 -0.01905 0.00000 0.00249 0.00365 1.65547 A13 2.03650 0.00825 0.00000 0.03197 0.02854 2.06504 A14 1.87526 0.01110 0.00000 0.04451 0.04210 1.91735 A15 1.75971 -0.01457 0.00000 -0.08347 -0.08253 1.67718 A16 1.91653 0.00534 0.00000 0.03240 0.03089 1.94742 A17 1.86612 -0.00597 0.00000 -0.01319 -0.01257 1.85355 A18 2.01016 -0.00591 0.00000 -0.02195 -0.02149 1.98867 A19 1.85910 0.00335 0.00000 0.01267 0.01295 1.87206 A20 1.99278 -0.00712 0.00000 -0.02180 -0.02196 1.97082 A21 1.85452 0.00733 0.00000 0.02110 0.02094 1.87546 A22 1.90179 0.00057 0.00000 -0.00344 -0.00345 1.89834 A23 1.96169 -0.00371 0.00000 -0.01019 -0.01036 1.95133 A24 1.89516 -0.00053 0.00000 0.00145 0.00160 1.89677 A25 1.96656 0.00107 0.00000 0.00355 0.00324 1.96980 A26 1.80827 0.00180 0.00000 0.00012 0.00041 1.80868 A27 1.97563 -0.00366 0.00000 -0.00325 -0.00343 1.97220 A28 1.89772 -0.00582 0.00000 -0.00633 -0.00642 1.89130 A29 1.89828 0.00696 0.00000 0.01016 0.01043 1.90871 A30 1.91424 -0.00104 0.00000 -0.00551 -0.00555 1.90869 A31 1.80779 0.02484 0.00000 0.02028 0.02031 1.82810 A32 1.80942 -0.00113 0.00000 0.05159 0.05159 1.86101 A33 1.97155 -0.00616 0.00000 -0.08272 -0.08338 1.88818 A34 1.77321 -0.00595 0.00000 -0.01180 -0.01167 1.76154 A35 1.96809 0.00848 0.00000 0.03187 0.03307 2.00116 A36 1.90170 -0.00485 0.00000 -0.00892 -0.00903 1.89267 A37 2.01924 0.00722 0.00000 0.01878 0.01699 2.03623 A38 1.75053 -0.00341 0.00000 -0.04487 -0.04451 1.70602 A39 1.77124 -0.01118 0.00000 -0.05316 -0.05217 1.71907 A40 2.10389 0.00229 0.00000 0.02376 0.02342 2.12731 A41 2.10914 0.00610 0.00000 0.02812 0.02538 2.13453 A42 1.81152 0.00068 0.00000 0.01365 0.01367 1.82519 A43 1.93051 0.00543 0.00000 0.03006 0.02926 1.95978 A44 1.91485 -0.00905 0.00000 -0.00886 -0.00879 1.90607 A45 2.11337 -0.01147 0.00000 -0.01959 -0.01964 2.09373 A46 2.25457 0.02050 0.00000 0.02853 0.02849 2.28306 A47 1.93252 -0.01174 0.00000 -0.01657 -0.01659 1.91593 A48 2.10269 -0.01082 0.00000 -0.02261 -0.02263 2.08006 A49 2.24797 0.02254 0.00000 0.03913 0.03910 2.28707 D1 -0.02610 -0.00136 0.00000 -0.02581 -0.02556 -0.05166 D2 3.11646 -0.00176 0.00000 -0.00907 -0.00882 3.10764 D3 3.07984 -0.00217 0.00000 -0.03800 -0.03759 3.04225 D4 -0.06079 -0.00257 0.00000 -0.02126 -0.02085 -0.08164 D5 0.07753 0.00195 0.00000 -0.01997 -0.01960 0.05793 D6 -2.25083 -0.02011 0.00000 -0.06131 -0.06123 -2.31205 D7 2.17896 -0.00192 0.00000 -0.06014 -0.06013 2.11884 D8 -3.02811 0.00272 0.00000 -0.00759 -0.00735 -3.03546 D9 0.92671 -0.01934 0.00000 -0.04892 -0.04897 0.87774 D10 -0.92668 -0.00115 0.00000 -0.04776 -0.04787 -0.97455 D11 -3.06241 -0.00716 0.00000 -0.04918 -0.04993 -3.11234 D12 -0.90266 0.01486 0.00000 0.05288 0.05404 -0.84862 D13 1.20800 0.00576 0.00000 0.00633 0.00628 1.21428 D14 0.08016 -0.00756 0.00000 -0.03218 -0.03283 0.04733 D15 2.23991 0.01445 0.00000 0.06989 0.07114 2.31105 D16 -1.93261 0.00535 0.00000 0.02333 0.02338 -1.90923 D17 -2.71949 0.01058 0.00000 0.03395 0.03405 -2.68544 D18 1.46384 0.01186 0.00000 0.04268 0.04280 1.50664 D19 -0.62458 0.01173 0.00000 0.03935 0.03980 -0.58478 D20 1.29050 -0.01002 0.00000 -0.01649 -0.01647 1.27402 D21 -0.80936 -0.00873 0.00000 -0.00776 -0.00773 -0.81708 D22 -2.89778 -0.00887 0.00000 -0.01108 -0.01073 -2.90850 D23 -0.69552 0.00243 0.00000 0.01355 0.01311 -0.68242 D24 -2.79538 0.00371 0.00000 0.02227 0.02186 -2.77352 D25 1.39939 0.00357 0.00000 0.01895 0.01886 1.41824 D26 0.40792 0.00192 0.00000 0.01743 0.01717 0.42509 D27 2.54387 0.00810 0.00000 0.04411 0.04207 2.58594 D28 -1.56489 0.00962 0.00000 0.01437 0.01430 -1.55059 D29 2.51513 0.00067 0.00000 0.00407 0.00460 2.51973 D30 -1.63210 0.00685 0.00000 0.03075 0.02949 -1.60261 D31 0.54233 0.00837 0.00000 0.00101 0.00172 0.54405 D32 -1.67754 -0.00025 0.00000 0.00196 0.00254 -1.67501 D33 0.45841 0.00593 0.00000 0.02864 0.02744 0.48584 D34 2.63284 0.00744 0.00000 -0.00109 -0.00034 2.63250 D35 1.14069 -0.02025 0.00000 -0.05843 -0.05909 1.08160 D36 -0.90721 -0.01493 0.00000 -0.05271 -0.05328 -0.96049 D37 -2.97937 -0.01293 0.00000 -0.04450 -0.04515 -3.02452 D38 -2.91122 0.00155 0.00000 0.03499 0.03531 -2.87591 D39 1.32406 0.00686 0.00000 0.04071 0.04111 1.36518 D40 -0.74810 0.00887 0.00000 0.04892 0.04925 -0.69885 D41 -0.80394 -0.00633 0.00000 0.02707 0.02692 -0.77702 D42 -2.85184 -0.00101 0.00000 0.03279 0.03272 -2.81912 D43 1.35918 0.00099 0.00000 0.04100 0.04086 1.40004 D44 -1.53682 0.00110 0.00000 0.01064 0.01086 -1.52597 D45 2.57067 -0.00020 0.00000 0.01613 0.01463 2.58530 D46 0.43304 0.00052 0.00000 0.00603 0.00564 0.43868 D47 2.60983 0.00133 0.00000 0.02038 0.02057 2.63040 D48 0.43414 0.00004 0.00000 0.02587 0.02434 0.45848 D49 -1.70349 0.00075 0.00000 0.01577 0.01535 -1.68814 D50 0.47526 0.00282 0.00000 0.00302 0.00431 0.47956 D51 -1.70044 0.00153 0.00000 0.00852 0.00808 -1.69236 D52 2.44512 0.00224 0.00000 -0.00158 -0.00091 2.44421 D53 -0.33018 -0.00144 0.00000 0.00411 0.00373 -0.32646 D54 1.66404 -0.00220 0.00000 0.00237 0.00211 1.66615 D55 -2.53544 -0.00280 0.00000 -0.00205 -0.00230 -2.53774 D56 1.69677 0.00504 0.00000 0.02669 0.02648 1.72325 D57 -2.59219 0.00429 0.00000 0.02495 0.02486 -2.56733 D58 -0.50849 0.00369 0.00000 0.02054 0.02045 -0.48804 D59 -2.48113 0.00304 0.00000 0.01689 0.01673 -2.46440 D60 -0.48691 0.00229 0.00000 0.01516 0.01511 -0.47179 D61 1.59679 0.00169 0.00000 0.01074 0.01070 1.60750 D62 -0.18023 -0.00296 0.00000 -0.00153 -0.00166 -0.18188 D63 2.93394 -0.00329 0.00000 0.00156 0.00123 2.93517 D64 0.30326 0.00273 0.00000 0.00128 0.00136 0.30462 D65 -2.83497 0.00603 0.00000 0.01379 0.01327 -2.82170 D66 0.49749 0.00936 0.00000 0.00852 0.00804 0.50553 D67 2.41968 -0.00433 0.00000 -0.07709 -0.07785 2.34183 D68 -1.68770 0.00803 0.00000 -0.00384 -0.00393 -1.69163 D69 -1.64076 0.01289 0.00000 0.05794 0.05710 -1.58366 D70 0.28143 -0.00080 0.00000 -0.02767 -0.02879 0.25264 D71 2.45724 0.01156 0.00000 0.04558 0.04513 2.50237 D72 2.37543 0.00044 0.00000 0.01465 0.01416 2.38959 D73 -1.98556 -0.01324 0.00000 -0.07097 -0.07173 -2.05730 D74 0.19025 -0.00089 0.00000 0.00228 0.00218 0.19243 D75 1.88741 -0.00366 0.00000 0.04924 0.04932 1.93674 D76 -1.22388 -0.00258 0.00000 0.04689 0.04711 -1.17676 D77 -0.01507 0.00180 0.00000 0.00012 0.00027 -0.01481 D78 -3.12637 0.00288 0.00000 -0.00223 -0.00194 -3.12831 D79 -2.25372 -0.01150 0.00000 -0.05125 -0.05219 -2.30591 D80 0.91817 -0.01042 0.00000 -0.05360 -0.05440 0.86378 D81 -2.25589 0.00555 0.00000 0.03538 0.03529 -2.22060 D82 0.88198 0.00181 0.00000 0.02138 0.02133 0.90331 D83 -0.31834 0.00287 0.00000 0.00037 0.00040 -0.31793 D84 2.81954 -0.00087 0.00000 -0.01363 -0.01356 2.80598 D85 1.96845 0.01453 0.00000 0.06491 0.06439 2.03284 D86 -1.17687 0.01079 0.00000 0.05090 0.05043 -1.12644 Item Value Threshold Converged? Maximum Force 0.044515 0.000450 NO RMS Force 0.010538 0.000300 NO Maximum Displacement 0.211863 0.001800 NO RMS Displacement 0.046732 0.001200 NO Predicted change in Energy=-2.650854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480445 1.811369 0.342817 2 1 0 -2.533660 1.902547 0.604474 3 6 0 -0.582569 2.879866 0.595221 4 1 0 -0.908627 3.831685 1.007102 5 6 0 -0.983024 0.670558 -0.301151 6 1 0 -1.796285 -0.025310 -0.529197 7 6 0 0.715055 2.590257 0.246632 8 1 0 1.480767 3.344190 0.431253 9 6 0 0.259832 0.075945 0.267503 10 1 0 0.771222 -0.457915 -0.550754 11 1 0 0.060224 -0.635222 1.084183 12 6 0 1.114865 1.232061 0.818360 13 1 0 0.908332 1.333510 1.899320 14 1 0 2.179675 1.000397 0.670848 15 8 0 -1.559686 2.489890 -3.613672 16 6 0 -0.028308 1.262830 -2.271195 17 6 0 0.341556 2.578018 -2.148434 18 1 0 0.793582 0.576319 -2.470633 19 1 0 1.315554 2.938640 -2.464491 20 6 0 -1.210749 1.185821 -3.195353 21 6 0 -0.791827 3.353412 -2.784817 22 8 0 -1.869665 0.223238 -3.576071 23 8 0 -1.122775 4.529572 -2.677626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089055 0.000000 3 C 1.418300 2.182200 0.000000 4 H 2.202255 2.554294 1.087161 0.000000 5 C 1.401275 2.177711 2.417621 3.421956 0.000000 6 H 2.057560 2.354902 3.343272 4.245534 1.094363 7 C 2.331553 3.339933 1.374488 2.180780 2.620836 8 H 3.335586 4.268954 2.121282 2.505685 3.708772 9 C 2.458848 3.354642 2.946016 4.002235 1.490511 10 H 3.319356 4.222391 3.779788 4.863073 2.100746 11 H 2.984810 3.660414 3.606676 4.571420 2.170847 12 C 2.701365 3.715782 2.376202 3.299726 2.443303 13 H 2.890900 3.721255 2.512902 3.215318 2.976374 14 H 3.763210 4.799355 3.341873 4.203197 3.325092 15 O 4.015031 4.368793 4.338389 4.855496 3.822997 16 C 3.040174 3.867234 3.337417 4.256902 2.267894 17 C 3.180215 4.037528 2.910800 3.618293 2.967384 18 H 3.822571 4.720774 4.074259 5.058613 2.805684 19 H 4.119385 5.030754 3.601134 4.218586 3.886862 20 C 3.603151 4.086866 4.199148 4.975188 2.948518 21 C 3.554460 4.077534 3.419458 3.823746 3.660992 22 O 4.246333 4.553892 5.110183 5.911850 3.422182 23 O 4.079171 4.434416 3.704710 3.756345 4.534220 6 7 8 9 10 6 H 0.000000 7 C 3.708090 0.000000 8 H 4.797401 1.090327 0.000000 9 C 2.207396 2.555275 3.492695 0.000000 10 H 2.603786 3.151243 3.990462 1.102756 0.000000 11 H 2.534090 3.396176 4.275509 1.101167 1.791641 12 C 3.445531 1.526898 2.178261 1.539847 2.201950 13 H 3.880597 2.085221 2.554552 2.159826 3.038234 14 H 4.277901 2.202890 2.457486 2.168662 2.367008 15 O 3.987003 4.481793 5.131822 4.919481 4.848108 16 C 2.796355 2.941786 3.729959 2.817216 2.561275 17 C 3.737594 2.424044 2.922260 3.479051 3.457468 18 H 3.292194 3.383141 4.068694 2.834193 2.180843 19 H 4.713163 2.798599 2.928668 4.095530 3.936404 20 C 2.986316 4.186696 5.005505 3.922474 3.691068 21 C 4.184796 3.470271 3.938004 4.600482 4.686190 22 O 3.057876 5.186195 6.084766 4.396534 4.073180 23 O 5.080976 3.961041 4.224771 5.515449 5.743330 11 12 13 14 15 11 H 0.000000 12 C 2.160944 0.000000 13 H 2.293391 1.105179 0.000000 14 H 2.708906 1.099658 1.799005 0.000000 15 O 5.870288 5.327125 6.149911 5.878650 0.000000 16 C 3.856035 3.294411 4.274984 3.687774 2.377612 17 C 4.566604 3.348353 4.272510 3.716977 2.401960 18 H 3.826535 3.369080 4.436552 3.459769 3.241321 19 H 5.190514 3.705375 4.667453 3.786006 3.128738 20 C 4.821411 4.639020 5.519783 5.145568 1.413274 21 C 5.621775 4.595486 5.376959 5.129145 1.422068 22 O 5.116580 5.407048 6.239381 5.919244 2.288059 23 O 6.498138 5.301182 5.940424 5.879926 2.286345 16 17 18 19 20 16 C 0.000000 17 C 1.371711 0.000000 18 H 1.089301 2.077243 0.000000 19 H 2.156773 1.085639 2.419309 0.000000 20 C 1.502719 2.333217 2.216767 3.160497 0.000000 21 C 2.284142 1.513532 3.213173 2.171566 2.245548 22 O 2.484763 3.531662 2.905089 4.330663 1.227063 23 O 3.469099 2.496572 4.398122 2.919236 3.384737 21 22 23 21 C 0.000000 22 O 3.403793 0.000000 23 O 1.226527 4.462013 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 1.244053 0.098411 1.523318 2 1 0 1.086323 0.076763 2.600673 3 6 0 1.550189 1.317668 0.866608 4 1 0 1.592310 2.268940 1.391228 5 6 0 1.095163 -1.053323 0.739154 6 1 0 0.756828 -1.893404 1.353502 7 6 0 1.760886 1.167315 -0.483287 8 1 0 2.029793 2.048683 -1.066119 9 6 0 2.187256 -1.339767 -0.233937 10 1 0 1.747859 -1.931789 -1.054005 11 1 0 3.017930 -1.910655 0.209503 12 6 0 2.728981 0.012973 -0.731690 13 1 0 3.612875 0.278983 -0.123915 14 1 0 3.026152 -0.079151 -1.786417 15 8 0 -2.525708 0.019122 0.143793 16 6 0 -0.486121 -0.696255 -0.846842 17 6 0 -0.541089 0.659497 -1.048105 18 1 0 -0.219407 -1.276275 -1.729461 19 1 0 -0.563142 1.098148 -2.040935 20 6 0 -1.727071 -1.118454 -0.112027 21 6 0 -1.696621 1.125573 -0.188862 22 8 0 -2.088610 -2.222475 0.283082 23 8 0 -1.983341 2.238094 0.240620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2715017 0.7211250 0.5645330 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 456.7125201062 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999884 -0.008477 0.008607 -0.009278 Ang= -1.75 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) = 0.311150325661E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0007 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 0.011126502 0.010109798 -0.007288966 2 1 -0.008255669 0.003857108 -0.006616427 3 6 -0.023857859 -0.014146253 -0.014282503 4 1 -0.004226607 0.008328242 -0.005593958 5 6 -0.026023545 -0.006050873 0.034592695 6 1 0.001492826 -0.010905693 -0.017738014 7 6 0.020404942 -0.004963275 0.038193797 8 1 0.008869155 0.007970856 -0.015950610 9 6 0.012181682 0.033537233 -0.017843168 10 1 0.010934498 -0.008853135 -0.004738319 11 1 -0.007291930 -0.007754283 0.007197964 12 6 -0.004286661 -0.005814210 -0.037290540 13 1 0.002372241 -0.001265494 0.013824308 14 1 0.011213382 0.000681887 -0.002808175 15 8 0.006297431 -0.002645609 0.019521730 16 6 -0.000702720 -0.017580232 -0.019441404 17 6 -0.013014525 0.019958655 -0.014196378 18 1 -0.003086236 -0.022307828 0.014891090 19 1 0.013123032 0.008694994 0.022483558 20 6 -0.013218225 -0.018732923 0.013176934 21 6 -0.000481916 0.026708994 0.013409005 22 8 0.006750812 0.020594251 -0.002344613 23 8 -0.000320612 -0.019422210 -0.011158005 ------------------------------------------------------------------- Cartesian Forces: Max 0.038193797 RMS 0.015146214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030020417 RMS 0.007715107 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 --- -0.10345 0.00091 0.00150 0.00372 0.00675 Eigenvalues --- 0.00831 0.00877 0.01111 0.01530 0.01719 Eigenvalues --- 0.01858 0.02220 0.02345 0.02679 0.02818 Eigenvalues --- 0.03165 0.03266 0.03400 0.03637 0.03730 Eigenvalues --- 0.03777 0.04026 0.04132 0.04367 0.04717 Eigenvalues --- 0.04850 0.06028 0.06438 0.06727 0.07232 Eigenvalues --- 0.08659 0.10321 0.10356 0.10612 0.11030 Eigenvalues --- 0.12012 0.13212 0.15407 0.17853 0.22249 Eigenvalues --- 0.23451 0.26690 0.29685 0.30486 0.32731 Eigenvalues --- 0.37250 0.39027 0.39242 0.39901 0.40070 Eigenvalues --- 0.40354 0.40514 0.40763 0.40980 0.41220 Eigenvalues --- 0.43808 0.44294 0.47242 0.51119 0.72145 Eigenvalues --- 0.72602 0.94913 0.96161 Eigenvectors required to have negative eigenvalues: R8 R11 R3 R2 R19 1 0.63592 0.62341 -0.14421 0.13370 -0.11106 R5 D73 D6 D15 D67 1 -0.10452 -0.10098 -0.08930 0.07715 -0.07580 RFO step: Lambda0=1.536626454D-03 Lambda=-5.60509135D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.06746639 RMS(Int)= 0.00235350 Iteration 2 RMS(Cart)= 0.00251864 RMS(Int)= 0.00132086 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00132086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00132086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05802 0.00672 0.00000 0.01388 0.01388 2.07190 R2 2.68020 -0.00107 0.00000 -0.00006 0.00064 2.68084 R3 2.64803 0.00127 0.00000 -0.02493 -0.02499 2.62303 R4 2.05444 0.00644 0.00000 0.01365 0.01365 2.06809 R5 2.59741 0.02218 0.00000 0.01000 0.01058 2.60798 R6 2.06805 0.00952 0.00000 0.01417 0.01417 2.08221 R7 2.81666 0.00696 0.00000 0.00218 0.00303 2.81969 R8 4.28570 -0.01839 0.00000 -0.01380 -0.01361 4.27209 R9 2.06042 0.00904 0.00000 0.01344 0.01344 2.07386 R10 2.88542 -0.00464 0.00000 -0.04412 -0.04515 2.84027 R11 4.58078 -0.01937 0.00000 -0.07315 -0.07387 4.50691 R12 2.08391 0.01287 0.00000 0.02445 0.02445 2.10836 R13 2.08090 0.01167 0.00000 0.02566 0.02566 2.10656 R14 2.90989 0.00127 0.00000 -0.01418 -0.01375 2.89614 R15 2.08849 0.01296 0.00000 0.02869 0.02869 2.11717 R16 2.07805 0.01109 0.00000 0.02279 0.02279 2.10085 R17 2.67070 -0.00356 0.00000 -0.00370 -0.00408 2.66662 R18 2.68732 -0.00800 0.00000 -0.01477 -0.01546 2.67186 R19 2.59216 0.03002 0.00000 0.02724 0.02730 2.61946 R20 2.05848 0.00900 0.00000 0.00889 0.00889 2.06737 R21 2.83973 -0.00822 0.00000 -0.02353 -0.02306 2.81667 R22 2.05156 0.00812 0.00000 0.01003 0.01003 2.06159 R23 2.86016 -0.00537 0.00000 -0.01985 -0.01994 2.84022 R24 2.31881 -0.01905 0.00000 -0.01146 -0.01146 2.30735 R25 2.31780 -0.01951 0.00000 -0.01162 -0.01162 2.30618 A1 2.10180 0.00030 0.00000 -0.00312 -0.00284 2.09896 A2 2.11984 -0.00092 0.00000 -0.00208 -0.00163 2.11820 A3 2.06053 0.00057 0.00000 0.00373 0.00248 2.06302 A4 2.13783 -0.00262 0.00000 -0.01930 -0.01914 2.11870 A5 1.97555 0.00344 0.00000 0.03207 0.03145 2.00700 A6 2.16966 -0.00082 0.00000 -0.01327 -0.01324 2.15642 A7 1.92798 0.00233 0.00000 0.05713 0.05500 1.98298 A8 2.03247 0.00750 0.00000 0.04066 0.03518 2.06765 A9 1.91349 -0.00232 0.00000 -0.04960 -0.04830 1.86519 A10 2.03252 0.00499 0.00000 0.01714 0.01216 2.04469 A11 1.87327 -0.00293 0.00000 -0.03251 -0.03240 1.84087 A12 1.65547 -0.01371 0.00000 -0.06977 -0.06798 1.58749 A13 2.06504 0.00519 0.00000 0.03181 0.02586 2.09090 A14 1.91735 0.00824 0.00000 0.05924 0.05441 1.97177 A15 1.67718 -0.01114 0.00000 -0.07055 -0.06853 1.60864 A16 1.94742 0.00422 0.00000 0.04368 0.04011 1.98753 A17 1.85355 -0.00515 0.00000 -0.05030 -0.04948 1.80407 A18 1.98867 -0.00472 0.00000 -0.04045 -0.03914 1.94953 A19 1.87206 0.00288 0.00000 0.02691 0.02628 1.89833 A20 1.97082 -0.00535 0.00000 -0.03857 -0.03799 1.93283 A21 1.87546 0.00535 0.00000 0.03400 0.03414 1.90960 A22 1.89834 -0.00003 0.00000 -0.01128 -0.01110 1.88724 A23 1.95133 -0.00275 0.00000 -0.01793 -0.01786 1.93347 A24 1.89677 -0.00019 0.00000 0.00632 0.00570 1.90247 A25 1.96980 0.00083 0.00000 0.00716 0.00590 1.97571 A26 1.80868 0.00126 0.00000 0.00363 0.00340 1.81208 A27 1.97220 -0.00239 0.00000 -0.00693 -0.00612 1.96608 A28 1.89130 -0.00410 0.00000 -0.00976 -0.00929 1.88201 A29 1.90871 0.00493 0.00000 0.01582 0.01604 1.92475 A30 1.90869 -0.00106 0.00000 -0.01201 -0.01214 1.89655 A31 1.82810 0.01670 0.00000 0.02969 0.02919 1.85729 A32 1.86101 -0.00121 0.00000 -0.00576 -0.00619 1.85482 A33 1.88818 -0.00549 0.00000 -0.06489 -0.06327 1.82491 A34 1.76154 -0.00519 0.00000 -0.06146 -0.06150 1.70004 A35 2.00116 0.00700 0.00000 0.06102 0.05903 2.06020 A36 1.89267 -0.00303 0.00000 -0.00177 -0.00306 1.88961 A37 2.03623 0.00565 0.00000 0.05008 0.04513 2.08136 A38 1.70602 -0.00128 0.00000 0.01620 0.01593 1.72195 A39 1.71907 -0.00954 0.00000 -0.09269 -0.09150 1.62757 A40 2.12731 0.00055 0.00000 -0.03394 -0.03403 2.09328 A41 2.13453 0.00422 0.00000 0.03213 0.03001 2.16453 A42 1.82519 0.00036 0.00000 0.01221 0.01238 1.83756 A43 1.95978 0.00490 0.00000 0.05402 0.04965 2.00943 A44 1.90607 -0.00612 0.00000 -0.01376 -0.01291 1.89316 A45 2.09373 -0.00852 0.00000 -0.03942 -0.03985 2.05388 A46 2.28306 0.01462 0.00000 0.05304 0.05262 2.33568 A47 1.91593 -0.00773 0.00000 -0.01721 -0.01714 1.89878 A48 2.08006 -0.00817 0.00000 -0.03487 -0.03499 2.04507 A49 2.28707 0.01586 0.00000 0.05176 0.05162 2.33869 D1 -0.05166 -0.00078 0.00000 -0.00909 -0.00815 -0.05981 D2 3.10764 -0.00058 0.00000 0.02137 0.02214 3.12977 D3 3.04225 -0.00203 0.00000 -0.04376 -0.04254 2.99971 D4 -0.08164 -0.00183 0.00000 -0.01331 -0.01225 -0.09389 D5 0.05793 0.00149 0.00000 -0.00939 -0.00719 0.05074 D6 -2.31205 -0.01656 0.00000 -0.14087 -0.14140 -2.45346 D7 2.11884 -0.00212 0.00000 -0.04520 -0.04521 2.07363 D8 -3.03546 0.00271 0.00000 0.02569 0.02762 -3.00784 D9 0.87774 -0.01533 0.00000 -0.10579 -0.10659 0.77116 D10 -0.97455 -0.00089 0.00000 -0.01011 -0.01039 -0.98494 D11 -3.11234 -0.00638 0.00000 -0.06390 -0.06393 3.10692 D12 -0.84862 0.01278 0.00000 0.08827 0.09036 -0.75826 D13 1.21428 0.00494 0.00000 0.02912 0.02942 1.24371 D14 0.04733 -0.00615 0.00000 -0.03274 -0.03285 0.01448 D15 2.31105 0.01301 0.00000 0.11943 0.12144 2.43249 D16 -1.90923 0.00517 0.00000 0.06028 0.06050 -1.84873 D17 -2.68544 0.00936 0.00000 0.07392 0.07439 -2.61105 D18 1.50664 0.01069 0.00000 0.09318 0.09391 1.60055 D19 -0.58478 0.01060 0.00000 0.08595 0.08788 -0.49690 D20 1.27402 -0.00871 0.00000 -0.08396 -0.08388 1.19014 D21 -0.81708 -0.00738 0.00000 -0.06470 -0.06437 -0.88145 D22 -2.90850 -0.00748 0.00000 -0.07193 -0.07039 -2.97890 D23 -0.68242 0.00104 0.00000 -0.01158 -0.01180 -0.69422 D24 -2.77352 0.00237 0.00000 0.00768 0.00771 -2.76581 D25 1.41824 0.00228 0.00000 0.00045 0.00169 1.41993 D26 0.42509 0.00149 0.00000 0.01226 0.01293 0.43802 D27 2.58594 0.00600 0.00000 0.04455 0.04380 2.62974 D28 -1.55059 0.00734 0.00000 0.04120 0.04181 -1.50879 D29 2.51973 0.00124 0.00000 0.03366 0.03395 2.55368 D30 -1.60261 0.00576 0.00000 0.06595 0.06482 -1.53778 D31 0.54405 0.00710 0.00000 0.06260 0.06283 0.60688 D32 -1.67501 0.00026 0.00000 0.01485 0.01491 -1.66010 D33 0.48584 0.00477 0.00000 0.04715 0.04578 0.53162 D34 2.63250 0.00611 0.00000 0.04380 0.04379 2.67628 D35 1.08160 -0.01606 0.00000 -0.10044 -0.10162 0.97998 D36 -0.96049 -0.01234 0.00000 -0.09447 -0.09548 -1.05597 D37 -3.02452 -0.01064 0.00000 -0.07883 -0.08000 -3.10452 D38 -2.87591 0.00205 0.00000 0.03372 0.03494 -2.84098 D39 1.36518 0.00577 0.00000 0.03968 0.04108 1.40625 D40 -0.69885 0.00747 0.00000 0.05533 0.05656 -0.64229 D41 -0.77702 -0.00492 0.00000 -0.02854 -0.02837 -0.80539 D42 -2.81912 -0.00120 0.00000 -0.02258 -0.02223 -2.84135 D43 1.40004 0.00050 0.00000 -0.00694 -0.00675 1.39329 D44 -1.52597 0.00067 0.00000 -0.00283 -0.00253 -1.52849 D45 2.58530 -0.00084 0.00000 -0.01609 -0.01460 2.57070 D46 0.43868 0.00041 0.00000 0.01044 0.01015 0.44883 D47 2.63040 0.00116 0.00000 0.00686 0.00645 2.63685 D48 0.45848 -0.00035 0.00000 -0.00640 -0.00562 0.45286 D49 -1.68814 0.00089 0.00000 0.02013 0.01912 -1.66902 D50 0.47956 0.00254 0.00000 0.01362 0.01328 0.49284 D51 -1.69236 0.00103 0.00000 0.00037 0.00121 -1.69115 D52 2.44421 0.00227 0.00000 0.02690 0.02595 2.47017 D53 -0.32646 -0.00073 0.00000 -0.00450 -0.00333 -0.32979 D54 1.66615 -0.00124 0.00000 -0.00209 -0.00164 1.66451 D55 -2.53774 -0.00208 0.00000 -0.01320 -0.01261 -2.55035 D56 1.72325 0.00451 0.00000 0.03898 0.03969 1.76294 D57 -2.56733 0.00400 0.00000 0.04140 0.04138 -2.52595 D58 -0.48804 0.00316 0.00000 0.03028 0.03041 -0.45763 D59 -2.46440 0.00264 0.00000 0.01795 0.01869 -2.44572 D60 -0.47179 0.00212 0.00000 0.02037 0.02038 -0.45141 D61 1.60750 0.00128 0.00000 0.00926 0.00940 1.61690 D62 -0.18188 -0.00196 0.00000 -0.00041 -0.00100 -0.18289 D63 2.93517 -0.00242 0.00000 -0.00452 -0.00487 2.93030 D64 0.30462 0.00136 0.00000 -0.01773 -0.01713 0.28749 D65 -2.82170 0.00372 0.00000 0.00100 0.00067 -2.82103 D66 0.50553 0.00655 0.00000 0.02071 0.02057 0.52610 D67 2.34183 -0.00469 0.00000 -0.07145 -0.07201 2.26981 D68 -1.69163 0.00636 0.00000 0.04666 0.04659 -1.64504 D69 -1.58366 0.01005 0.00000 0.06929 0.06974 -1.51391 D70 0.25264 -0.00119 0.00000 -0.02288 -0.02284 0.22980 D71 2.50237 0.00986 0.00000 0.09523 0.09576 2.59813 D72 2.38959 -0.00117 0.00000 -0.05239 -0.05265 2.33694 D73 -2.05730 -0.01241 0.00000 -0.14456 -0.14523 -2.20253 D74 0.19243 -0.00136 0.00000 -0.02644 -0.02663 0.16580 D75 1.93674 -0.00300 0.00000 -0.01568 -0.01507 1.92166 D76 -1.17676 -0.00198 0.00000 -0.00905 -0.00830 -1.18506 D77 -0.01481 0.00165 0.00000 0.01813 0.01825 0.00345 D78 -3.12831 0.00267 0.00000 0.02476 0.02503 -3.10328 D79 -2.30591 -0.01043 0.00000 -0.11151 -0.11295 -2.41886 D80 0.86378 -0.00941 0.00000 -0.10487 -0.10618 0.75760 D81 -2.22060 0.00387 0.00000 0.01966 0.01966 -2.20094 D82 0.90331 0.00082 0.00000 -0.00316 -0.00356 0.89975 D83 -0.31793 0.00277 0.00000 0.03284 0.03205 -0.28588 D84 2.80598 -0.00028 0.00000 0.01002 0.00883 2.81481 D85 2.03284 0.01245 0.00000 0.12734 0.12907 2.16191 D86 -1.12644 0.00940 0.00000 0.10452 0.10585 -1.02059 Item Value Threshold Converged? Maximum Force 0.030020 0.000450 NO RMS Force 0.007715 0.000300 NO Maximum Displacement 0.332047 0.001800 NO RMS Displacement 0.067718 0.001200 NO Predicted change in Energy=-3.599514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508196 1.816534 0.268302 2 1 0 -2.581061 1.950092 0.450568 3 6 0 -0.603499 2.881612 0.512580 4 1 0 -0.956160 3.867344 0.831390 5 6 0 -1.011012 0.649940 -0.296099 6 1 0 -1.793642 -0.073457 -0.575882 7 6 0 0.721747 2.590395 0.260494 8 1 0 1.485425 3.367567 0.391562 9 6 0 0.271629 0.096605 0.228360 10 1 0 0.798051 -0.435323 -0.599111 11 1 0 0.080302 -0.636769 1.045804 12 6 0 1.133740 1.239671 0.775113 13 1 0 0.953810 1.307414 1.878852 14 1 0 2.211071 1.026233 0.602707 15 8 0 -1.562913 2.491743 -3.482201 16 6 0 -0.009114 1.235126 -2.236330 17 6 0 0.361402 2.563553 -2.096929 18 1 0 0.782211 0.492043 -2.372269 19 1 0 1.359614 2.945043 -2.316480 20 6 0 -1.220165 1.176385 -3.103249 21 6 0 -0.769470 3.354824 -2.691879 22 8 0 -1.938490 0.268770 -3.491940 23 8 0 -1.132235 4.516334 -2.599047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096402 0.000000 3 C 1.418640 2.186853 0.000000 4 H 2.197188 2.541886 1.094384 0.000000 5 C 1.388050 2.170936 2.408400 3.409682 0.000000 6 H 2.089544 2.401745 3.366545 4.267517 1.101859 7 C 2.360417 3.369668 1.380084 2.184466 2.660379 8 H 3.373821 4.306858 2.148116 2.530724 3.753741 9 C 2.475385 3.409198 2.933069 4.011182 1.492114 10 H 3.337970 4.267369 3.768589 4.861742 2.131272 11 H 3.024324 3.758858 3.623661 4.626798 2.155757 12 C 2.751264 3.796021 2.404765 3.357903 2.468853 13 H 2.985724 3.866309 2.601924 3.361309 3.003866 14 H 3.816982 4.882744 3.372292 4.260933 3.366194 15 O 3.811190 4.098376 4.126833 4.568095 3.721300 16 C 2.976317 3.787547 3.258944 4.151671 2.260694 17 C 3.106083 3.940072 2.800310 3.465674 2.964527 18 H 3.738029 4.626653 3.994070 4.967698 2.747919 19 H 4.022308 4.916849 3.444041 4.015287 3.869018 20 C 3.443851 3.883334 4.045033 4.774133 2.863735 21 C 3.416829 3.889744 3.243460 3.565242 3.621395 22 O 4.089027 4.333949 4.964406 5.710157 3.349463 23 O 3.956255 4.240855 3.554448 3.495724 4.501918 6 7 8 9 10 6 H 0.000000 7 C 3.758034 0.000000 8 H 4.850657 1.097442 0.000000 9 C 2.222852 2.534290 3.492725 0.000000 10 H 2.616937 3.146381 3.989472 1.115696 0.000000 11 H 2.541427 3.382714 4.293845 1.114746 1.805960 12 C 3.481244 1.503006 2.190601 1.532571 2.192438 13 H 3.934592 2.078215 2.595935 2.157673 3.033430 14 H 4.316957 2.186732 2.460282 2.183066 2.361597 15 O 3.883321 4.386020 5.006544 4.782310 4.738573 16 C 2.766590 2.933435 3.699563 2.729422 2.474349 17 C 3.729829 2.384956 2.846481 3.391292 3.380440 18 H 3.190896 3.367222 4.049928 2.679615 2.001087 19 H 4.699367 2.678328 2.743692 3.971589 3.832960 20 C 2.877250 4.133426 4.933072 3.806703 3.597430 21 C 4.156860 3.394788 3.819990 4.497518 4.604564 22 O 2.939642 5.152433 6.033848 4.330693 4.043867 23 O 5.059332 3.914519 4.137095 5.431304 5.678437 11 12 13 14 15 11 H 0.000000 12 C 2.168878 0.000000 13 H 2.288413 1.120359 0.000000 14 H 2.738994 1.111720 1.813371 0.000000 15 O 5.743742 5.192720 6.039654 5.751274 0.000000 16 C 3.779470 3.221013 4.226958 3.610123 2.354904 17 C 4.494201 3.255425 4.211374 3.615613 2.372156 18 H 3.667440 3.254003 4.332010 3.343275 3.275722 19 H 5.076511 3.537973 4.521871 3.595617 3.178923 20 C 4.710985 4.537242 5.437340 5.052725 1.411116 21 C 5.534004 4.485099 5.296524 5.016000 1.413885 22 O 5.048430 5.346867 6.187858 5.878668 2.254498 23 O 6.427258 5.220739 5.890699 5.797389 2.250426 16 17 18 19 20 16 C 0.000000 17 C 1.386157 0.000000 18 H 1.094005 2.131677 0.000000 19 H 2.191724 1.090946 2.520658 0.000000 20 C 1.490518 2.332010 2.238786 3.225278 0.000000 21 C 2.297561 1.502980 3.271908 2.200419 2.262288 22 O 2.496576 3.535758 2.950547 4.406998 1.220998 23 O 3.487017 2.509268 4.462225 2.959410 3.378937 21 22 23 21 C 0.000000 22 O 3.395649 0.000000 23 O 1.220378 4.414647 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 1.095918 0.069169 1.543463 2 1 0 0.815871 0.051631 2.603352 3 6 0 1.405606 1.298139 0.906073 4 1 0 1.319383 2.252276 1.435096 5 6 0 1.061570 -1.081560 0.768011 6 1 0 0.685240 -1.965914 1.306884 7 6 0 1.757674 1.192592 -0.424168 8 1 0 1.981190 2.097986 -1.002683 9 6 0 2.152933 -1.302764 -0.225166 10 1 0 1.743285 -1.883531 -1.085210 11 1 0 2.984459 -1.891922 0.226623 12 6 0 2.697576 0.051060 -0.693459 13 1 0 3.597389 0.292668 -0.071232 14 1 0 3.007231 -0.006111 -1.759651 15 8 0 -2.433154 0.012120 0.105561 16 6 0 -0.426086 -0.709104 -0.892981 17 6 0 -0.477465 0.665063 -1.067500 18 1 0 -0.066753 -1.320260 -1.726176 19 1 0 -0.382417 1.161502 -2.034287 20 6 0 -1.649279 -1.132226 -0.153785 21 6 0 -1.630513 1.128945 -0.222371 22 8 0 -2.054126 -2.204387 0.267411 23 8 0 -1.964280 2.209240 0.236850 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2732410 0.7560588 0.5888100 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 460.0670191949 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.005571 0.011954 -0.003420 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.488031635740E-02 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005687555 0.007273873 -0.004008657 2 1 -0.002647370 0.002992124 -0.006150317 3 6 -0.008375630 -0.008649233 -0.009444096 4 1 -0.001551249 0.003560355 -0.006061358 5 6 -0.018315401 -0.010573748 0.028214056 6 1 0.005274249 -0.005455151 -0.011518898 7 6 0.003762801 0.006703334 0.030203631 8 1 0.003163263 0.002957745 -0.011749814 9 6 0.007592115 0.018330223 -0.012945594 10 1 0.004586956 -0.005566157 0.001640908 11 1 -0.003441591 -0.002730963 0.001959814 12 6 -0.000774937 -0.007189280 -0.020509884 13 1 0.003971006 -0.001606114 0.005331326 14 1 0.003327698 0.000484464 -0.001877384 15 8 -0.001889731 -0.000896790 0.009081775 16 6 0.010187006 0.000070877 -0.019220107 17 6 -0.004431483 0.002083613 -0.014341902 18 1 -0.006396334 -0.012417590 0.010969821 19 1 0.005368448 0.004266216 0.019669246 20 6 -0.008498578 -0.005441222 0.010534293 21 6 -0.000740195 0.010309067 0.009446447 22 8 0.002757291 0.005440102 -0.003232003 23 8 0.001384110 -0.003945744 -0.005991303 ------------------------------------------------------------------- Cartesian Forces: Max 0.030203631 RMS 0.009498579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011279452 RMS 0.003936709 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 --- -0.10375 0.00062 0.00132 0.00359 0.00647 Eigenvalues --- 0.00827 0.00874 0.01109 0.01509 0.01660 Eigenvalues --- 0.01867 0.02208 0.02313 0.02607 0.02809 Eigenvalues --- 0.03166 0.03237 0.03350 0.03614 0.03707 Eigenvalues --- 0.03911 0.04041 0.04136 0.04311 0.04693 Eigenvalues --- 0.04837 0.05863 0.06409 0.06647 0.07230 Eigenvalues --- 0.08638 0.10261 0.10309 0.10494 0.10990 Eigenvalues --- 0.11973 0.13126 0.15443 0.17776 0.22237 Eigenvalues --- 0.23382 0.26710 0.29656 0.30417 0.32722 Eigenvalues --- 0.37184 0.39037 0.39224 0.39902 0.40070 Eigenvalues --- 0.40342 0.40514 0.40763 0.40975 0.41213 Eigenvalues --- 0.43807 0.44293 0.47134 0.51049 0.71954 Eigenvalues --- 0.72463 0.94911 0.96160 Eigenvectors required to have negative eigenvalues: R8 R11 R3 R2 R19 1 -0.63587 -0.61808 0.14285 -0.13589 0.11218 D73 R5 D6 D15 D67 1 0.10453 0.10236 0.09189 -0.08139 0.07944 RFO step: Lambda0=1.584154782D-05 Lambda=-3.23656508D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.835 Iteration 1 RMS(Cart)= 0.08163142 RMS(Int)= 0.00245572 Iteration 2 RMS(Cart)= 0.00296271 RMS(Int)= 0.00110606 Iteration 3 RMS(Cart)= 0.00000435 RMS(Int)= 0.00110605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00110605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07190 0.00193 0.00000 0.00596 0.00596 2.07786 R2 2.68084 -0.00098 0.00000 -0.00982 -0.00943 2.67141 R3 2.62303 0.00210 0.00000 -0.00227 -0.00205 2.62099 R4 2.06809 0.00194 0.00000 0.00666 0.00666 2.07474 R5 2.60798 0.00608 0.00000 0.00254 0.00265 2.61063 R6 2.08221 0.00276 0.00000 0.00237 0.00237 2.08459 R7 2.81969 0.00343 0.00000 -0.00149 -0.00112 2.81856 R8 4.27209 -0.00634 0.00000 -0.00389 -0.00359 4.26850 R9 2.07386 0.00289 0.00000 0.00241 0.00241 2.07628 R10 2.84027 0.00196 0.00000 0.00016 -0.00044 2.83983 R11 4.50691 -0.01128 0.00000 -0.18107 -0.18152 4.32539 R12 2.10836 0.00360 0.00000 0.00948 0.00948 2.11784 R13 2.10656 0.00382 0.00000 0.01366 0.01366 2.12022 R14 2.89614 0.00033 0.00000 -0.00997 -0.01008 2.88605 R15 2.11717 0.00452 0.00000 0.01365 0.01365 2.13082 R16 2.10085 0.00342 0.00000 0.00980 0.00980 2.11065 R17 2.66662 0.00032 0.00000 0.00382 0.00388 2.67051 R18 2.67186 -0.00103 0.00000 -0.00298 -0.00363 2.66823 R19 2.61946 0.00936 0.00000 0.01394 0.01418 2.63364 R20 2.06737 0.00244 0.00000 -0.00114 -0.00114 2.06623 R21 2.81667 -0.00118 0.00000 -0.00716 -0.00656 2.81011 R22 2.06159 0.00245 0.00000 0.00232 0.00232 2.06391 R23 2.84022 -0.00093 0.00000 -0.00407 -0.00440 2.83582 R24 2.30735 -0.00464 0.00000 -0.00111 -0.00111 2.30624 R25 2.30618 -0.00462 0.00000 -0.00048 -0.00048 2.30570 A1 2.09896 -0.00040 0.00000 -0.00650 -0.00652 2.09244 A2 2.11820 -0.00046 0.00000 -0.00901 -0.00892 2.10929 A3 2.06302 0.00075 0.00000 0.01286 0.01221 2.07523 A4 2.11870 -0.00114 0.00000 -0.01005 -0.00999 2.10871 A5 2.00700 0.00198 0.00000 0.02226 0.02158 2.02859 A6 2.15642 -0.00087 0.00000 -0.01379 -0.01376 2.14265 A7 1.98298 0.00282 0.00000 0.04597 0.04285 2.02583 A8 2.06765 0.00351 0.00000 0.02110 0.01805 2.08570 A9 1.86519 -0.00457 0.00000 -0.07979 -0.07941 1.78579 A10 2.04469 0.00110 0.00000 0.01161 0.00921 2.05390 A11 1.84087 -0.00211 0.00000 -0.03107 -0.03035 1.81052 A12 1.58749 -0.00509 0.00000 -0.01520 -0.01447 1.57301 A13 2.09090 0.00197 0.00000 0.03033 0.02591 2.11681 A14 1.97177 0.00470 0.00000 0.03503 0.03218 2.00395 A15 1.60864 -0.00666 0.00000 -0.06209 -0.06159 1.54705 A16 1.98753 0.00249 0.00000 0.02893 0.02604 2.01357 A17 1.80407 -0.00355 0.00000 -0.05243 -0.05109 1.75298 A18 1.94953 -0.00293 0.00000 -0.01943 -0.01884 1.93069 A19 1.89833 0.00191 0.00000 0.02809 0.02781 1.92614 A20 1.93283 -0.00229 0.00000 -0.02415 -0.02392 1.90891 A21 1.90960 0.00232 0.00000 0.02273 0.02268 1.93228 A22 1.88724 -0.00097 0.00000 -0.02279 -0.02263 1.86460 A23 1.93347 -0.00113 0.00000 -0.01139 -0.01184 1.92163 A24 1.90247 0.00008 0.00000 0.00660 0.00650 1.90896 A25 1.97571 0.00039 0.00000 0.01171 0.01079 1.98650 A26 1.81208 0.00052 0.00000 -0.00008 -0.00007 1.81201 A27 1.96608 -0.00046 0.00000 -0.00619 -0.00577 1.96031 A28 1.88201 -0.00156 0.00000 -0.00080 -0.00045 1.88156 A29 1.92475 0.00185 0.00000 0.00584 0.00600 1.93074 A30 1.89655 -0.00100 0.00000 -0.01189 -0.01203 1.88452 A31 1.85729 0.00556 0.00000 0.01512 0.01458 1.87187 A32 1.85482 -0.00066 0.00000 -0.01770 -0.01823 1.83659 A33 1.82491 -0.00401 0.00000 -0.05582 -0.05450 1.77041 A34 1.70004 -0.00409 0.00000 -0.04828 -0.04760 1.65244 A35 2.06020 0.00406 0.00000 0.05271 0.05092 2.11112 A36 1.88961 -0.00081 0.00000 0.00087 -0.00089 1.88872 A37 2.08136 0.00298 0.00000 0.03363 0.02942 2.11077 A38 1.72195 0.00125 0.00000 0.05449 0.05498 1.77693 A39 1.62757 -0.00651 0.00000 -0.08902 -0.08889 1.53868 A40 2.09328 -0.00229 0.00000 -0.06525 -0.06592 2.02736 A41 2.16453 0.00189 0.00000 0.02601 0.02566 2.19019 A42 1.83756 0.00081 0.00000 0.00773 0.00849 1.84605 A43 2.00943 0.00325 0.00000 0.04423 0.03849 2.04792 A44 1.89316 -0.00233 0.00000 -0.00539 -0.00455 1.88861 A45 2.05388 -0.00307 0.00000 -0.01602 -0.01644 2.03744 A46 2.33568 0.00539 0.00000 0.02134 0.02092 2.35660 A47 1.89878 -0.00282 0.00000 -0.00455 -0.00501 1.89377 A48 2.04507 -0.00257 0.00000 -0.00922 -0.00902 2.03605 A49 2.33869 0.00535 0.00000 0.01372 0.01395 2.35264 D1 -0.05981 -0.00020 0.00000 -0.00064 -0.00041 -0.06022 D2 3.12977 0.00065 0.00000 0.03508 0.03564 -3.11777 D3 2.99971 -0.00176 0.00000 -0.03715 -0.03706 2.96265 D4 -0.09389 -0.00091 0.00000 -0.00143 -0.00102 -0.09491 D5 0.05074 0.00111 0.00000 0.00236 0.00404 0.05477 D6 -2.45346 -0.01032 0.00000 -0.11917 -0.11988 -2.57333 D7 2.07363 -0.00282 0.00000 -0.06089 -0.06108 2.01255 D8 -3.00784 0.00269 0.00000 0.03915 0.04093 -2.96691 D9 0.77116 -0.00874 0.00000 -0.08238 -0.08299 0.68817 D10 -0.98494 -0.00124 0.00000 -0.02410 -0.02419 -1.00913 D11 3.10692 -0.00453 0.00000 -0.05865 -0.05956 3.04735 D12 -0.75826 0.00863 0.00000 0.07756 0.07838 -0.67989 D13 1.24371 0.00327 0.00000 0.03419 0.03391 1.27761 D14 0.01448 -0.00366 0.00000 -0.02221 -0.02289 -0.00841 D15 2.43249 0.00951 0.00000 0.11400 0.11505 2.54753 D16 -1.84873 0.00414 0.00000 0.07063 0.07058 -1.77815 D17 -2.61105 0.00631 0.00000 0.04909 0.04901 -2.56204 D18 1.60055 0.00768 0.00000 0.07398 0.07415 1.67470 D19 -0.49690 0.00752 0.00000 0.06634 0.06688 -0.43002 D20 1.19014 -0.00617 0.00000 -0.08914 -0.08900 1.10114 D21 -0.88145 -0.00481 0.00000 -0.06424 -0.06386 -0.94531 D22 -2.97890 -0.00496 0.00000 -0.07188 -0.07113 -3.05003 D23 -0.69422 -0.00120 0.00000 -0.04761 -0.04808 -0.74230 D24 -2.76581 0.00016 0.00000 -0.02271 -0.02294 -2.78875 D25 1.41993 0.00001 0.00000 -0.03035 -0.03021 1.38972 D26 0.43802 0.00196 0.00000 0.06226 0.06191 0.49993 D27 2.62974 0.00416 0.00000 0.08407 0.08325 2.71298 D28 -1.50879 0.00449 0.00000 0.08348 0.08319 -1.42559 D29 2.55368 0.00181 0.00000 0.05894 0.05976 2.61344 D30 -1.53778 0.00402 0.00000 0.08075 0.08110 -1.45669 D31 0.60688 0.00434 0.00000 0.08015 0.08104 0.68792 D32 -1.66010 0.00096 0.00000 0.06094 0.06038 -1.59972 D33 0.53162 0.00316 0.00000 0.08275 0.08172 0.61334 D34 2.67628 0.00349 0.00000 0.08216 0.08166 2.75795 D35 0.97998 -0.00954 0.00000 -0.09105 -0.09161 0.88838 D36 -1.05597 -0.00819 0.00000 -0.09579 -0.09637 -1.15234 D37 -3.10452 -0.00708 0.00000 -0.07854 -0.07925 3.09941 D38 -2.84098 0.00252 0.00000 0.03716 0.03765 -2.80333 D39 1.40625 0.00387 0.00000 0.03241 0.03288 1.43914 D40 -0.64229 0.00498 0.00000 0.04967 0.05000 -0.59229 D41 -0.80539 -0.00240 0.00000 -0.02421 -0.02362 -0.82901 D42 -2.84135 -0.00105 0.00000 -0.02895 -0.02838 -2.86973 D43 1.39329 0.00006 0.00000 -0.01169 -0.01126 1.38203 D44 -1.52849 -0.00017 0.00000 0.01585 0.01646 -1.51204 D45 2.57070 -0.00086 0.00000 -0.00034 0.00269 2.57339 D46 0.44883 0.00074 0.00000 0.03607 0.03465 0.48348 D47 2.63685 0.00045 0.00000 0.01277 0.01220 2.64905 D48 0.45286 -0.00024 0.00000 -0.00342 -0.00157 0.45129 D49 -1.66902 0.00136 0.00000 0.03299 0.03040 -1.63862 D50 0.49284 0.00125 0.00000 0.02130 0.02114 0.51398 D51 -1.69115 0.00056 0.00000 0.00511 0.00737 -1.68378 D52 2.47017 0.00216 0.00000 0.04152 0.03933 2.50950 D53 -0.32979 0.00058 0.00000 0.01306 0.01352 -0.31626 D54 1.66451 0.00047 0.00000 0.01887 0.01910 1.68361 D55 -2.55035 -0.00062 0.00000 0.00735 0.00769 -2.54267 D56 1.76294 0.00372 0.00000 0.05529 0.05546 1.81839 D57 -2.52595 0.00362 0.00000 0.06110 0.06103 -2.46492 D58 -0.45763 0.00252 0.00000 0.04958 0.04962 -0.40801 D59 -2.44572 0.00190 0.00000 0.02457 0.02477 -2.42095 D60 -0.45141 0.00180 0.00000 0.03038 0.03034 -0.42107 D61 1.61690 0.00071 0.00000 0.01886 0.01893 1.63583 D62 -0.18289 -0.00040 0.00000 0.01662 0.01626 -0.16663 D63 2.93030 -0.00071 0.00000 0.01493 0.01479 2.94509 D64 0.28749 -0.00053 0.00000 -0.03700 -0.03676 0.25073 D65 -2.82103 0.00039 0.00000 -0.03584 -0.03521 -2.85624 D66 0.52610 0.00205 0.00000 -0.01568 -0.01632 0.50978 D67 2.26981 -0.00460 0.00000 -0.07992 -0.08023 2.18959 D68 -1.64504 0.00373 0.00000 0.02957 0.02886 -1.61617 D69 -1.51391 0.00526 0.00000 0.03752 0.03816 -1.47575 D70 0.22980 -0.00139 0.00000 -0.02672 -0.02574 0.20405 D71 2.59813 0.00694 0.00000 0.08277 0.08335 2.68148 D72 2.33694 -0.00311 0.00000 -0.07670 -0.07684 2.26011 D73 -2.20253 -0.00976 0.00000 -0.14094 -0.14074 -2.34327 D74 0.16580 -0.00143 0.00000 -0.03145 -0.03165 0.13415 D75 1.92166 -0.00153 0.00000 -0.02781 -0.02744 1.89422 D76 -1.18506 -0.00092 0.00000 -0.02473 -0.02456 -1.20962 D77 0.00345 0.00103 0.00000 0.01038 0.01069 0.01414 D78 -3.10328 0.00164 0.00000 0.01346 0.01357 -3.08971 D79 -2.41886 -0.00795 0.00000 -0.11426 -0.11447 -2.53333 D80 0.75760 -0.00733 0.00000 -0.11118 -0.11159 0.64601 D81 -2.20094 0.00106 0.00000 0.00349 0.00372 -2.19722 D82 0.89975 -0.00034 0.00000 0.00132 0.00102 0.90077 D83 -0.28588 0.00207 0.00000 0.04502 0.04458 -0.24130 D84 2.81481 0.00066 0.00000 0.04285 0.04188 2.85670 D85 2.16191 0.00896 0.00000 0.13567 0.13796 2.29987 D86 -1.02059 0.00755 0.00000 0.13351 0.13527 -0.88532 Item Value Threshold Converged? Maximum Force 0.011279 0.000450 NO RMS Force 0.003937 0.000300 NO Maximum Displacement 0.451805 0.001800 NO RMS Displacement 0.082304 0.001200 NO Predicted change in Energy=-2.208065D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519012 1.802873 0.165551 2 1 0 -2.603569 1.962210 0.251430 3 6 0 -0.629167 2.878443 0.388547 4 1 0 -1.007704 3.888685 0.592305 5 6 0 -1.011569 0.598073 -0.297736 6 1 0 -1.755937 -0.150452 -0.617876 7 6 0 0.715152 2.601145 0.232281 8 1 0 1.472779 3.394085 0.298854 9 6 0 0.290934 0.098255 0.229800 10 1 0 0.843737 -0.464736 -0.566090 11 1 0 0.100822 -0.624566 1.066587 12 6 0 1.145188 1.255161 0.743866 13 1 0 0.991131 1.328834 1.858442 14 1 0 2.228567 1.057115 0.558001 15 8 0 -1.599055 2.539126 -3.321403 16 6 0 -0.002645 1.209022 -2.224122 17 6 0 0.382435 2.534477 -2.031323 18 1 0 0.743083 0.417643 -2.338761 19 1 0 1.394641 2.925241 -2.156145 20 6 0 -1.255502 1.200756 -3.025111 21 6 0 -0.748157 3.368511 -2.558686 22 8 0 -2.018678 0.336537 -3.425224 23 8 0 -1.084430 4.535244 -2.438869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099558 0.000000 3 C 1.413648 2.180951 0.000000 4 H 2.189558 2.524735 1.097906 0.000000 5 C 1.386967 2.167237 2.411908 3.408858 0.000000 6 H 2.117870 2.436701 3.384775 4.282408 1.103115 7 C 2.373432 3.379721 1.381487 2.180736 2.697180 8 H 3.391244 4.320778 2.166127 2.546279 3.787557 9 C 2.487118 3.442811 2.932786 4.023087 1.491519 10 H 3.355582 4.294452 3.775927 4.870522 2.154933 11 H 3.054208 3.830094 3.641935 4.671531 2.143277 12 C 2.780719 3.846504 2.430973 3.404903 2.483606 13 H 3.064541 3.988173 2.680904 3.485869 3.032148 14 H 3.841161 4.925720 3.393021 4.300281 3.382527 15 O 3.564733 3.755930 3.849616 4.181879 3.640795 16 C 2.891810 3.668849 3.163152 4.015345 2.258794 17 C 2.996164 3.801930 2.645264 3.263402 2.949277 18 H 3.647947 4.504981 3.921328 4.868731 2.697619 19 H 3.890932 4.765452 3.251683 3.775376 3.828740 20 C 3.257653 3.623923 3.854865 4.513542 2.803802 21 C 3.235259 3.649244 2.990067 3.204167 3.585611 22 O 3.910687 4.062350 4.789245 5.457138 3.296036 23 O 3.799699 4.020696 3.308555 3.100313 4.482307 6 7 8 9 10 6 H 0.000000 7 C 3.794777 0.000000 8 H 4.881469 1.098719 0.000000 9 C 2.229370 2.538587 3.502003 0.000000 10 H 2.619114 3.170734 4.004288 1.120710 0.000000 11 H 2.551422 3.388020 4.315232 1.121974 1.800862 12 C 3.499516 1.502772 2.209151 1.527234 2.182866 13 H 3.983318 2.083108 2.632406 2.158025 3.019433 14 H 4.326335 2.186446 2.469777 2.186676 2.344647 15 O 3.816739 4.241234 4.824249 4.705418 4.752070 16 C 2.739019 2.913272 3.649217 2.709562 2.503377 17 C 3.712049 2.288897 2.712472 3.325091 3.369716 18 H 3.086953 3.373235 4.043350 2.627538 1.982697 19 H 4.663936 2.504260 2.500588 3.860409 3.784668 20 C 2.805526 4.056497 4.827313 3.768477 3.636956 21 C 4.143122 3.243396 3.619219 4.421531 4.604166 22 O 2.861362 5.097020 5.950431 4.330161 4.124331 23 O 5.071754 3.756897 3.916208 5.357266 5.676701 11 12 13 14 15 11 H 0.000000 12 C 2.174448 0.000000 13 H 2.288111 1.127582 0.000000 14 H 2.759350 1.116905 1.815551 0.000000 15 O 5.670360 5.070093 5.916474 5.647727 0.000000 16 C 3.768490 3.182546 4.203483 3.569536 2.349836 17 C 4.433499 3.149622 4.117567 3.506480 2.364451 18 H 3.618715 3.219583 4.302129 3.317653 3.309363 19 H 4.965994 3.355809 4.339152 3.398811 3.235603 20 C 4.681176 4.468943 5.377067 4.999806 1.413171 21 C 5.459673 4.354061 5.166858 4.890518 1.411964 22 O 5.058890 5.313683 6.161228 5.867232 2.244607 23 O 6.349542 5.085267 5.749426 5.661674 2.242363 16 17 18 19 20 16 C 0.000000 17 C 1.393661 0.000000 18 H 1.093404 2.169233 0.000000 19 H 2.214145 1.092172 2.597292 0.000000 20 C 1.487045 2.334366 2.253593 3.279057 0.000000 21 C 2.308920 1.500653 3.313576 2.224885 2.274668 22 O 2.503651 3.541079 2.968890 4.467964 1.220411 23 O 3.504302 2.514131 4.506048 2.969484 3.389950 21 22 23 21 C 0.000000 22 O 3.399702 0.000000 23 O 1.220124 4.413033 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 0.917337 0.009517 1.533056 2 1 0 0.498411 -0.036075 2.548659 3 6 0 1.197442 1.262846 0.942200 4 1 0 0.950039 2.197680 1.462079 5 6 0 1.044065 -1.137557 0.763746 6 1 0 0.653555 -2.067087 1.211337 7 6 0 1.694462 1.232942 -0.346436 8 1 0 1.858161 2.157875 -0.916422 9 6 0 2.177370 -1.254914 -0.198789 10 1 0 1.863965 -1.842181 -1.100391 11 1 0 3.017267 -1.822089 0.282575 12 6 0 2.674368 0.126689 -0.619038 13 1 0 3.560372 0.386051 0.028396 14 1 0 3.016056 0.115215 -1.682333 15 8 0 -2.344067 0.014639 0.094120 16 6 0 -0.373263 -0.729441 -0.947036 17 6 0 -0.395629 0.657589 -1.080968 18 1 0 0.046674 -1.363661 -1.732498 19 1 0 -0.186127 1.209313 -1.999962 20 6 0 -1.589469 -1.143832 -0.198421 21 6 0 -1.545569 1.130023 -0.240489 22 8 0 -2.026795 -2.203910 0.219171 23 8 0 -1.889771 2.206994 0.218160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2746990 0.8002990 0.6136013 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 463.7986290778 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 -0.009198 0.015217 -0.005123 Ang= -2.12 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) = -0.263483269068E-01 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 0.9994 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 0.000807613 -0.000410203 -0.002964974 2 1 -0.000452944 0.001727923 -0.004438647 3 6 -0.003313929 -0.004419053 -0.003521068 4 1 -0.000513929 0.001261666 -0.004498623 5 6 -0.011350997 -0.003873511 0.021083072 6 1 0.005355198 -0.003050938 -0.006703029 7 6 0.000362744 0.001854017 0.022277186 8 1 0.000919930 0.000884868 -0.006519521 9 6 0.004351017 0.009567345 -0.008326244 10 1 0.000847699 -0.002942832 0.001927780 11 1 -0.001549320 0.000124244 0.000563382 12 6 -0.000385208 -0.000270260 -0.010865742 13 1 0.003813110 -0.001335500 0.001139158 14 1 0.000063491 0.000661955 -0.001876510 15 8 -0.002573818 0.000093125 0.006829456 16 6 0.008525980 0.005729542 -0.016127510 17 6 -0.000164943 -0.003187991 -0.013916570 18 1 -0.006226862 -0.007253229 0.006854229 19 1 0.001984442 0.001373152 0.012766586 20 6 -0.004142933 -0.000323269 0.007655128 21 6 -0.001180141 0.003220502 0.005591494 22 8 0.002557254 0.002475650 -0.002426964 23 8 0.002266545 -0.001907202 -0.004502071 ------------------------------------------------------------------- Cartesian Forces: Max 0.022277186 RMS 0.006306955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006347259 RMS 0.002190123 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 --- -0.10348 0.00064 0.00190 0.00325 0.00716 Eigenvalues --- 0.00824 0.00915 0.01109 0.01557 0.01836 Eigenvalues --- 0.01861 0.02223 0.02315 0.02746 0.02786 Eigenvalues --- 0.03155 0.03229 0.03381 0.03582 0.03694 Eigenvalues --- 0.03805 0.03989 0.04098 0.04273 0.04623 Eigenvalues --- 0.04790 0.05745 0.06378 0.06625 0.07234 Eigenvalues --- 0.08600 0.10147 0.10271 0.10394 0.10926 Eigenvalues --- 0.11932 0.13036 0.15425 0.17622 0.22220 Eigenvalues --- 0.23304 0.26683 0.29632 0.30351 0.32712 Eigenvalues --- 0.37120 0.39022 0.39175 0.39901 0.40068 Eigenvalues --- 0.40339 0.40512 0.40762 0.40967 0.41199 Eigenvalues --- 0.43805 0.44283 0.47064 0.50969 0.71688 Eigenvalues --- 0.72418 0.94911 0.96188 Eigenvectors required to have negative eigenvalues: R8 R11 R3 R2 D73 1 0.63641 0.59687 -0.14075 0.13785 -0.11899 R19 D6 R5 D15 D85 1 -0.11348 -0.10327 -0.10142 0.09268 0.08963 RFO step: Lambda0=3.685297232D-04 Lambda=-1.68021736D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09011599 RMS(Int)= 0.00274723 Iteration 2 RMS(Cart)= 0.00347674 RMS(Int)= 0.00111070 Iteration 3 RMS(Cart)= 0.00000562 RMS(Int)= 0.00111069 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07786 0.00035 0.00000 0.00211 0.00211 2.07998 R2 2.67141 0.00049 0.00000 -0.01597 -0.01561 2.65580 R3 2.62099 -0.00168 0.00000 0.00174 0.00140 2.62238 R4 2.07474 0.00050 0.00000 0.00320 0.00320 2.07795 R5 2.61063 0.00291 0.00000 0.01482 0.01552 2.62615 R6 2.08459 0.00040 0.00000 -0.00181 -0.00181 2.08277 R7 2.81856 0.00015 0.00000 -0.00190 -0.00072 2.81784 R8 4.26850 -0.00021 0.00000 -0.06861 -0.06823 4.20027 R9 2.07628 0.00088 0.00000 0.00198 0.00198 2.07826 R10 2.83983 -0.00298 0.00000 -0.02980 -0.03103 2.80880 R11 4.32539 -0.00294 0.00000 -0.19600 -0.19698 4.12841 R12 2.11784 0.00053 0.00000 0.00286 0.00286 2.12070 R13 2.12022 0.00060 0.00000 0.00555 0.00555 2.12577 R14 2.88605 -0.00030 0.00000 -0.00209 -0.00200 2.88406 R15 2.13082 0.00052 0.00000 0.00501 0.00501 2.13583 R16 2.11065 0.00026 0.00000 0.00403 0.00403 2.11467 R17 2.67051 -0.00049 0.00000 0.00254 0.00320 2.67371 R18 2.66823 -0.00207 0.00000 -0.01243 -0.01260 2.65563 R19 2.63364 0.00005 0.00000 0.01122 0.01104 2.64468 R20 2.06623 0.00028 0.00000 -0.00382 -0.00382 2.06241 R21 2.81011 -0.00141 0.00000 -0.00688 -0.00636 2.80374 R22 2.06391 0.00087 0.00000 0.00192 0.00192 2.06583 R23 2.83582 -0.00108 0.00000 -0.00283 -0.00348 2.83234 R24 2.30624 -0.00256 0.00000 -0.00099 -0.00099 2.30525 R25 2.30570 -0.00289 0.00000 -0.00051 -0.00051 2.30519 A1 2.09244 -0.00005 0.00000 -0.00021 0.00015 2.09259 A2 2.10929 0.00003 0.00000 -0.00681 -0.00628 2.10300 A3 2.07523 -0.00011 0.00000 0.00402 0.00268 2.07791 A4 2.10871 -0.00045 0.00000 -0.00333 -0.00361 2.10510 A5 2.02859 0.00072 0.00000 0.01796 0.01786 2.04645 A6 2.14265 -0.00034 0.00000 -0.01722 -0.01742 2.12524 A7 2.02583 0.00120 0.00000 0.04035 0.03877 2.06460 A8 2.08570 0.00193 0.00000 0.01461 0.01268 2.09838 A9 1.78579 -0.00178 0.00000 -0.04048 -0.04072 1.74507 A10 2.05390 0.00017 0.00000 -0.00056 -0.00337 2.05053 A11 1.81052 -0.00145 0.00000 -0.03940 -0.03830 1.77221 A12 1.57301 -0.00325 0.00000 -0.02946 -0.02961 1.54341 A13 2.11681 0.00071 0.00000 0.02137 0.01982 2.13663 A14 2.00395 0.00249 0.00000 0.03210 0.03085 2.03480 A15 1.54705 -0.00267 0.00000 0.00276 0.00362 1.55067 A16 2.01357 0.00085 0.00000 0.00793 0.00419 2.01776 A17 1.75298 -0.00201 0.00000 -0.04731 -0.04657 1.70641 A18 1.93069 -0.00240 0.00000 -0.05984 -0.06131 1.86938 A19 1.92614 0.00028 0.00000 0.00185 0.00106 1.92720 A20 1.90891 -0.00095 0.00000 -0.00566 -0.00557 1.90334 A21 1.93228 0.00137 0.00000 0.01761 0.01848 1.95077 A22 1.86460 -0.00044 0.00000 -0.01370 -0.01356 1.85105 A23 1.92163 -0.00001 0.00000 0.00427 0.00385 1.92548 A24 1.90896 -0.00034 0.00000 -0.00568 -0.00592 1.90305 A25 1.98650 0.00020 0.00000 0.00996 0.00782 1.99432 A26 1.81201 0.00087 0.00000 0.01210 0.01227 1.82429 A27 1.96031 -0.00072 0.00000 -0.00575 -0.00467 1.95564 A28 1.88156 -0.00090 0.00000 -0.00201 -0.00116 1.88040 A29 1.93074 0.00110 0.00000 -0.00155 -0.00129 1.92945 A30 1.88452 -0.00067 0.00000 -0.01324 -0.01353 1.87099 A31 1.87187 0.00094 0.00000 0.00950 0.00878 1.88065 A32 1.83659 -0.00017 0.00000 0.00890 0.00708 1.84367 A33 1.77041 -0.00284 0.00000 -0.08416 -0.08420 1.68621 A34 1.65244 -0.00230 0.00000 -0.01757 -0.01471 1.63773 A35 2.11112 0.00239 0.00000 0.05046 0.05060 2.16172 A36 1.88872 -0.00045 0.00000 -0.00326 -0.00504 1.88368 A37 2.11077 0.00128 0.00000 0.01138 0.00802 2.11879 A38 1.77693 0.00099 0.00000 0.05578 0.05463 1.83156 A39 1.53868 -0.00344 0.00000 -0.04143 -0.04068 1.49799 A40 2.02736 -0.00201 0.00000 -0.08817 -0.08905 1.93831 A41 2.19019 0.00116 0.00000 0.02667 0.02646 2.21666 A42 1.84605 0.00058 0.00000 0.00462 0.00601 1.85206 A43 2.04792 0.00128 0.00000 0.01681 0.01278 2.06070 A44 1.88861 -0.00023 0.00000 0.00265 0.00279 1.89141 A45 2.03744 -0.00142 0.00000 -0.01055 -0.01062 2.02682 A46 2.35660 0.00165 0.00000 0.00800 0.00793 2.36453 A47 1.89377 -0.00046 0.00000 0.00483 0.00327 1.89704 A48 2.03605 -0.00114 0.00000 -0.00342 -0.00272 2.03333 A49 2.35264 0.00158 0.00000 -0.00080 -0.00008 2.35256 D1 -0.06022 -0.00026 0.00000 -0.00031 -0.00025 -0.06046 D2 -3.11777 0.00075 0.00000 0.03403 0.03496 -3.08281 D3 2.96265 -0.00149 0.00000 -0.02930 -0.02988 2.93277 D4 -0.09491 -0.00048 0.00000 0.00504 0.00532 -0.08958 D5 0.05477 0.00032 0.00000 0.01156 0.01290 0.06767 D6 -2.57333 -0.00635 0.00000 -0.09785 -0.09863 -2.67197 D7 2.01255 -0.00200 0.00000 -0.04297 -0.04259 1.96996 D8 -2.96691 0.00156 0.00000 0.04036 0.04226 -2.92465 D9 0.68817 -0.00511 0.00000 -0.06904 -0.06927 0.61890 D10 -1.00913 -0.00076 0.00000 -0.01416 -0.01323 -1.02236 D11 3.04735 -0.00271 0.00000 -0.04876 -0.04970 2.99765 D12 -0.67989 0.00480 0.00000 0.06306 0.06338 -0.61650 D13 1.27761 0.00122 0.00000 0.00300 0.00129 1.27890 D14 -0.00841 -0.00167 0.00000 -0.01447 -0.01482 -0.02323 D15 2.54753 0.00583 0.00000 0.09735 0.09827 2.64580 D16 -1.77815 0.00226 0.00000 0.03728 0.03617 -1.74198 D17 -2.56204 0.00283 0.00000 0.01981 0.02009 -2.54195 D18 1.67470 0.00376 0.00000 0.03879 0.03922 1.71392 D19 -0.43002 0.00393 0.00000 0.03837 0.03852 -0.39150 D20 1.10114 -0.00425 0.00000 -0.10319 -0.10269 0.99845 D21 -0.94531 -0.00331 0.00000 -0.08421 -0.08356 -1.02887 D22 -3.05003 -0.00314 0.00000 -0.08462 -0.08426 -3.13429 D23 -0.74230 -0.00085 0.00000 -0.04216 -0.04299 -0.78529 D24 -2.78875 0.00009 0.00000 -0.02319 -0.02387 -2.81262 D25 1.38972 0.00026 0.00000 -0.02360 -0.02456 1.36515 D26 0.49993 0.00198 0.00000 0.10430 0.10315 0.60308 D27 2.71298 0.00321 0.00000 0.12416 0.12309 2.83607 D28 -1.42559 0.00323 0.00000 0.11169 0.11191 -1.31369 D29 2.61344 0.00198 0.00000 0.11616 0.11567 2.72911 D30 -1.45669 0.00321 0.00000 0.13602 0.13561 -1.32108 D31 0.68792 0.00323 0.00000 0.12355 0.12442 0.81235 D32 -1.59972 0.00105 0.00000 0.10199 0.10081 -1.49891 D33 0.61334 0.00228 0.00000 0.12184 0.12075 0.73408 D34 2.75795 0.00229 0.00000 0.10938 0.10956 2.86751 D35 0.88838 -0.00539 0.00000 -0.09020 -0.09056 0.79782 D36 -1.15234 -0.00495 0.00000 -0.10026 -0.10093 -1.25327 D37 3.09941 -0.00432 0.00000 -0.08888 -0.08978 3.00963 D38 -2.80333 0.00157 0.00000 0.01886 0.01940 -2.78393 D39 1.43914 0.00201 0.00000 0.00879 0.00903 1.44817 D40 -0.59229 0.00264 0.00000 0.02017 0.02018 -0.57212 D41 -0.82901 -0.00208 0.00000 -0.07659 -0.07482 -0.90383 D42 -2.86973 -0.00163 0.00000 -0.08665 -0.08519 -2.95492 D43 1.38203 -0.00101 0.00000 -0.07528 -0.07405 1.30798 D44 -1.51204 0.00056 0.00000 0.09316 0.09343 -1.41861 D45 2.57339 0.00007 0.00000 0.06924 0.07045 2.64384 D46 0.48348 0.00098 0.00000 0.09423 0.09179 0.57527 D47 2.64905 0.00054 0.00000 0.07484 0.07613 2.72518 D48 0.45129 0.00005 0.00000 0.05092 0.05315 0.50444 D49 -1.63862 0.00096 0.00000 0.07591 0.07450 -1.56412 D50 0.51398 0.00178 0.00000 0.11951 0.11862 0.63260 D51 -1.68378 0.00129 0.00000 0.09560 0.09565 -1.58813 D52 2.50950 0.00220 0.00000 0.12058 0.11699 2.62649 D53 -0.31626 0.00025 0.00000 0.03185 0.03246 -0.28380 D54 1.68361 0.00086 0.00000 0.05093 0.05124 1.73485 D55 -2.54267 0.00014 0.00000 0.03288 0.03356 -2.50911 D56 1.81839 0.00152 0.00000 0.04891 0.04923 1.86762 D57 -2.46492 0.00213 0.00000 0.06800 0.06800 -2.39691 D58 -0.40801 0.00140 0.00000 0.04995 0.05032 -0.35769 D59 -2.42095 0.00078 0.00000 0.03142 0.03156 -2.38939 D60 -0.42107 0.00139 0.00000 0.05050 0.05033 -0.37074 D61 1.63583 0.00067 0.00000 0.03246 0.03265 1.66849 D62 -0.16663 0.00043 0.00000 0.05350 0.05319 -0.11344 D63 2.94509 0.00032 0.00000 0.05640 0.05624 3.00134 D64 0.25073 -0.00115 0.00000 -0.06744 -0.06735 0.18339 D65 -2.85624 -0.00084 0.00000 -0.08215 -0.08158 -2.93783 D66 0.50978 0.00016 0.00000 -0.07607 -0.07937 0.43041 D67 2.18959 -0.00311 0.00000 -0.07936 -0.08133 2.10825 D68 -1.61617 0.00171 0.00000 -0.00492 -0.00691 -1.62309 D69 -1.47575 0.00263 0.00000 -0.00239 -0.00280 -1.47855 D70 0.20405 -0.00064 0.00000 -0.00568 -0.00476 0.19930 D71 2.68148 0.00417 0.00000 0.06876 0.06966 2.75114 D72 2.26011 -0.00260 0.00000 -0.09317 -0.09463 2.16548 D73 -2.34327 -0.00587 0.00000 -0.09646 -0.09659 -2.43987 D74 0.13415 -0.00105 0.00000 -0.02202 -0.02217 0.11198 D75 1.89422 -0.00075 0.00000 -0.01666 -0.01723 1.87700 D76 -1.20962 -0.00052 0.00000 -0.01982 -0.02063 -1.23025 D77 0.01414 0.00037 0.00000 -0.01903 -0.01847 -0.00434 D78 -3.08971 0.00060 0.00000 -0.02219 -0.02188 -3.11159 D79 -2.53333 -0.00530 0.00000 -0.12562 -0.12501 -2.65834 D80 0.64601 -0.00508 0.00000 -0.12879 -0.12841 0.51760 D81 -2.19722 0.00084 0.00000 0.02909 0.03069 -2.16653 D82 0.90077 0.00036 0.00000 0.04759 0.04859 0.94936 D83 -0.24130 0.00142 0.00000 0.05584 0.05577 -0.18552 D84 2.85670 0.00093 0.00000 0.07434 0.07367 2.93037 D85 2.29987 0.00575 0.00000 0.12803 0.12874 2.42862 D86 -0.88532 0.00526 0.00000 0.14653 0.14664 -0.73868 Item Value Threshold Converged? Maximum Force 0.006347 0.000450 NO RMS Force 0.002190 0.000300 NO Maximum Displacement 0.355339 0.001800 NO RMS Displacement 0.090409 0.001200 NO Predicted change in Energy=-1.282824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.559548 1.760384 0.100973 2 1 0 -2.650607 1.904727 0.116660 3 6 0 -0.704864 2.856857 0.306832 4 1 0 -1.113598 3.870494 0.427662 5 6 0 -1.015422 0.546759 -0.294966 6 1 0 -1.698976 -0.240300 -0.652791 7 6 0 0.661776 2.626456 0.204487 8 1 0 1.399745 3.441766 0.217264 9 6 0 0.318422 0.119472 0.216674 10 1 0 0.872447 -0.458821 -0.569470 11 1 0 0.171601 -0.588683 1.078289 12 6 0 1.152068 1.308542 0.686105 13 1 0 1.064643 1.367576 1.811402 14 1 0 2.233409 1.149331 0.446109 15 8 0 -1.598264 2.612834 -3.163275 16 6 0 -0.023657 1.167308 -2.184848 17 6 0 0.428895 2.472784 -1.962282 18 1 0 0.635431 0.301692 -2.271019 19 1 0 1.460524 2.830083 -2.018328 20 6 0 -1.296471 1.248204 -2.942936 21 6 0 -0.659126 3.379546 -2.452612 22 8 0 -2.108991 0.443079 -3.366857 23 8 0 -0.896392 4.571586 -2.348755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100677 0.000000 3 C 1.405388 2.174542 0.000000 4 H 2.181321 2.514628 1.099601 0.000000 5 C 1.387706 2.165027 2.407314 3.402799 0.000000 6 H 2.142507 2.469574 3.391389 4.290533 1.102155 7 C 2.386436 3.391236 1.389699 2.179309 2.718011 8 H 3.405582 4.333354 2.186211 2.558314 3.804797 9 C 2.496548 3.465872 2.923785 4.020617 1.491137 10 H 3.359906 4.297563 3.774856 4.866376 2.156524 11 H 3.077360 3.886731 3.638005 4.686076 2.141047 12 C 2.810588 3.891020 2.447309 3.429815 2.498164 13 H 3.156936 4.118709 2.759138 3.595006 3.072002 14 H 3.857335 4.953057 3.401248 4.313644 3.386324 15 O 3.373941 3.516648 3.591566 3.835549 3.582676 16 C 2.817034 3.569537 3.086598 3.914128 2.222686 17 C 2.952701 3.758726 2.565501 3.169339 2.928407 18 H 3.545710 4.366781 3.869183 4.803991 2.586534 19 H 3.841422 4.723966 3.177418 3.700193 3.783365 20 C 3.097889 3.409667 3.674065 4.274433 2.753681 21 C 3.154876 3.569628 2.808884 2.956950 3.578696 22 O 3.750070 3.816367 4.614530 5.209257 3.262385 23 O 3.787320 4.033321 3.166878 2.871794 4.520116 6 7 8 9 10 6 H 0.000000 7 C 3.811347 0.000000 8 H 4.890468 1.099769 0.000000 9 C 2.226051 2.530417 3.493837 0.000000 10 H 2.582036 3.187841 4.013923 1.122226 0.000000 11 H 2.572366 3.367628 4.300490 1.124908 1.795316 12 C 3.509987 1.486351 2.198135 1.526178 2.185917 13 H 4.036719 2.080687 2.637392 2.158185 3.006862 14 H 4.313039 2.170325 2.450025 2.186418 2.338755 15 O 3.801716 4.055833 4.593825 4.616773 4.718824 16 C 2.671189 2.882335 3.601302 2.642402 2.461046 17 C 3.688282 2.184659 2.575247 3.209070 3.275817 18 H 2.891690 3.396079 4.078701 2.514422 1.878783 19 H 4.612416 2.370731 2.318560 3.694190 3.641691 20 C 2.760872 3.954818 4.697676 3.723581 3.640259 21 C 4.174197 3.061389 3.372101 4.325364 4.541476 22 O 2.828652 5.019839 5.843739 4.340363 4.186618 23 O 5.164753 3.567977 3.623975 5.280011 5.621356 11 12 13 14 15 11 H 0.000000 12 C 2.171310 0.000000 13 H 2.271987 1.130231 0.000000 14 H 2.769728 1.119038 1.810434 0.000000 15 O 5.601160 4.907466 5.778334 5.463625 0.000000 16 C 3.710754 3.105584 4.146628 3.466498 2.350797 17 C 4.322482 2.982011 3.983259 3.287574 2.360375 18 H 3.496537 3.166267 4.241049 3.264171 3.335699 19 H 4.789396 3.118363 4.118553 3.081514 3.273267 20 C 4.658287 4.378233 5.309693 4.894431 1.414865 21 C 5.376263 4.173850 5.020082 4.662961 1.405299 22 O 5.101466 5.273522 6.143371 5.821850 2.238331 23 O 6.285985 4.904489 5.605198 5.414679 2.234451 16 17 18 19 20 16 C 0.000000 17 C 1.399502 0.000000 18 H 1.091382 2.202639 0.000000 19 H 2.235026 1.093188 2.671590 0.000000 20 C 1.483677 2.331988 2.253798 3.310327 0.000000 21 C 2.317221 1.498810 3.343956 2.232360 2.277991 22 O 2.504051 3.540254 2.958496 4.500862 1.219887 23 O 3.518187 2.512114 4.537017 2.949079 3.399703 21 22 23 21 C 0.000000 22 O 3.400116 0.000000 23 O 1.219853 4.421707 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 0.799697 -0.129057 1.541522 2 1 0 0.299692 -0.269783 2.511924 3 6 0 1.022247 1.168571 1.049841 4 1 0 0.651196 2.046464 1.598248 5 6 0 1.053287 -1.215274 0.715961 6 1 0 0.684142 -2.205850 1.027794 7 6 0 1.592580 1.281713 -0.212371 8 1 0 1.682633 2.245461 -0.734456 9 6 0 2.190938 -1.176693 -0.247238 10 1 0 1.929432 -1.735492 -1.184654 11 1 0 3.070366 -1.715934 0.201364 12 6 0 2.602009 0.254758 -0.580685 13 1 0 3.506681 0.508449 0.047510 14 1 0 2.910877 0.335004 -1.653255 15 8 0 -2.251366 0.028712 0.109879 16 6 0 -0.312657 -0.743090 -0.972700 17 6 0 -0.310829 0.652258 -1.080447 18 1 0 0.152563 -1.409774 -1.700860 19 1 0 -0.018208 1.244551 -1.951436 20 6 0 -1.532433 -1.142048 -0.228204 21 6 0 -1.464985 1.134787 -0.254905 22 8 0 -2.008317 -2.195804 0.160713 23 8 0 -1.828879 2.222261 0.161056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2730814 0.8457906 0.6399934 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 467.7680837799 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999742 -0.018947 0.011138 -0.005794 Ang= -2.60 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) = -0.380405950804E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001785555 -0.000617428 -0.000623044 2 1 0.000062604 0.000976040 -0.002423948 3 6 -0.001136132 -0.000864939 0.002139581 4 1 -0.000157039 0.000376991 -0.002034347 5 6 -0.001744568 -0.001979791 0.009800650 6 1 0.003028336 -0.001695333 -0.002723537 7 6 -0.004971526 0.005628242 0.007579300 8 1 -0.001391738 0.002211625 -0.001107717 9 6 0.001614033 0.003627182 -0.000151263 10 1 0.001060226 -0.002635897 0.003428954 11 1 -0.001213875 0.000851732 0.000202257 12 6 0.001970221 -0.006875604 -0.001093509 13 1 0.003024618 -0.001122323 0.000012560 14 1 -0.000450456 0.000242873 -0.002039795 15 8 -0.003862696 -0.001327183 0.003232255 16 6 0.002390146 0.003805276 -0.011849262 17 6 0.004162010 -0.000772841 -0.008437777 18 1 -0.003532930 -0.002799662 0.000275423 19 1 0.001331624 -0.001279483 0.004494043 20 6 -0.001974067 0.002337498 0.003921590 21 6 0.000863729 0.000767110 0.002274303 22 8 0.001107057 0.000002332 -0.002111929 23 8 0.001605978 0.001143581 -0.002764790 ------------------------------------------------------------------- Cartesian Forces: Max 0.011849262 RMS 0.003275799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006787641 RMS 0.001338338 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 --- -0.10116 -0.00247 0.00248 0.00313 0.00635 Eigenvalues --- 0.00828 0.00967 0.01105 0.01553 0.01812 Eigenvalues --- 0.01843 0.02206 0.02294 0.02742 0.02781 Eigenvalues --- 0.03098 0.03217 0.03329 0.03550 0.03653 Eigenvalues --- 0.03930 0.04014 0.04138 0.04241 0.04549 Eigenvalues --- 0.04769 0.05917 0.06385 0.06613 0.07247 Eigenvalues --- 0.08566 0.10086 0.10224 0.10391 0.10855 Eigenvalues --- 0.11891 0.12946 0.15417 0.17512 0.22189 Eigenvalues --- 0.23227 0.26724 0.29595 0.30285 0.32682 Eigenvalues --- 0.37055 0.39024 0.39113 0.39900 0.40066 Eigenvalues --- 0.40334 0.40510 0.40760 0.40951 0.41174 Eigenvalues --- 0.43809 0.44274 0.47009 0.50862 0.71361 Eigenvalues --- 0.72317 0.94909 0.96187 Eigenvectors required to have negative eigenvalues: R8 R11 R3 R2 D73 1 0.63274 0.57507 -0.13876 0.13827 -0.13052 R19 D6 D85 D15 R5 1 -0.11636 -0.11527 0.10680 0.10502 -0.10200 RFO step: Lambda0=7.405432219D-04 Lambda=-1.19520588D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.883 Iteration 1 RMS(Cart)= 0.11763005 RMS(Int)= 0.00525259 Iteration 2 RMS(Cart)= 0.00698390 RMS(Int)= 0.00200490 Iteration 3 RMS(Cart)= 0.00001548 RMS(Int)= 0.00200486 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00200486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07998 0.00003 0.00000 0.00024 0.00024 2.08022 R2 2.65580 0.00021 0.00000 -0.02377 -0.02317 2.63263 R3 2.62238 0.00112 0.00000 0.02577 0.02435 2.64674 R4 2.07795 0.00018 0.00000 0.00114 0.00114 2.07909 R5 2.62615 0.00043 0.00000 0.01931 0.02136 2.64751 R6 2.08277 0.00022 0.00000 0.00119 0.00119 2.08396 R7 2.81784 0.00184 0.00000 -0.00249 -0.00134 2.81650 R8 4.20027 0.00584 0.00000 -0.15142 -0.15218 4.04809 R9 2.07826 0.00069 0.00000 0.00139 0.00139 2.07965 R10 2.80880 0.00679 0.00000 0.04030 0.03991 2.84871 R11 4.12841 0.00421 0.00000 -0.00071 -0.00125 4.12716 R12 2.12070 -0.00052 0.00000 -0.00170 -0.00170 2.11900 R13 2.12577 -0.00022 0.00000 0.00141 0.00141 2.12718 R14 2.88406 -0.00147 0.00000 -0.00785 -0.00717 2.87689 R15 2.13583 -0.00028 0.00000 -0.00275 -0.00275 2.13308 R16 2.11467 -0.00003 0.00000 -0.00026 -0.00026 2.11441 R17 2.67371 -0.00027 0.00000 -0.00669 -0.00558 2.66813 R18 2.65563 0.00135 0.00000 0.00554 0.00572 2.66135 R19 2.64468 0.00038 0.00000 0.02147 0.01992 2.66460 R20 2.06241 0.00007 0.00000 0.00008 0.00008 2.06249 R21 2.80374 0.00031 0.00000 -0.00018 0.00036 2.80410 R22 2.06583 0.00061 0.00000 0.00366 0.00366 2.06949 R23 2.83234 0.00018 0.00000 -0.00664 -0.00768 2.82466 R24 2.30525 0.00000 0.00000 0.00094 0.00094 2.30619 R25 2.30519 0.00057 0.00000 0.00115 0.00115 2.30633 A1 2.09259 -0.00076 0.00000 0.00563 0.00685 2.09943 A2 2.10300 -0.00024 0.00000 -0.00416 -0.00285 2.10015 A3 2.07791 0.00092 0.00000 -0.00159 -0.00431 2.07360 A4 2.10510 0.00033 0.00000 0.00750 0.00645 2.11155 A5 2.04645 -0.00075 0.00000 -0.00024 0.00058 2.04703 A6 2.12524 0.00030 0.00000 -0.01120 -0.01178 2.11346 A7 2.06460 0.00036 0.00000 -0.01700 -0.02011 2.04449 A8 2.09838 0.00065 0.00000 0.00594 0.00730 2.10568 A9 1.74507 -0.00186 0.00000 -0.06256 -0.06672 1.67835 A10 2.05053 -0.00052 0.00000 0.00924 0.01120 2.06173 A11 1.77221 -0.00156 0.00000 -0.06572 -0.06553 1.70668 A12 1.54341 0.00226 0.00000 0.13865 0.13772 1.68112 A13 2.13663 -0.00048 0.00000 -0.00022 -0.00106 2.13557 A14 2.03480 0.00040 0.00000 0.00908 0.00944 2.04424 A15 1.55067 -0.00036 0.00000 -0.01240 -0.01291 1.53776 A16 2.01776 0.00075 0.00000 0.00379 0.00422 2.02197 A17 1.70641 -0.00089 0.00000 0.00074 0.00338 1.70979 A18 1.86938 -0.00031 0.00000 -0.01667 -0.01983 1.84954 A19 1.92720 0.00095 0.00000 0.02199 0.02265 1.94985 A20 1.90334 -0.00005 0.00000 -0.00924 -0.00965 1.89369 A21 1.95077 -0.00009 0.00000 0.00311 0.00277 1.95354 A22 1.85105 -0.00079 0.00000 -0.01909 -0.01905 1.83200 A23 1.92548 -0.00037 0.00000 -0.00983 -0.01110 1.91438 A24 1.90305 0.00032 0.00000 0.01182 0.01321 1.91625 A25 1.99432 -0.00005 0.00000 0.00174 -0.00117 1.99316 A26 1.82429 0.00011 0.00000 0.00212 0.00334 1.82763 A27 1.95564 0.00035 0.00000 -0.01194 -0.01143 1.94421 A28 1.88040 0.00000 0.00000 0.01253 0.01360 1.89401 A29 1.92945 -0.00010 0.00000 0.00005 0.00064 1.93010 A30 1.87099 -0.00034 0.00000 -0.00355 -0.00401 1.86698 A31 1.88065 -0.00014 0.00000 0.00599 0.00475 1.88540 A32 1.84367 -0.00063 0.00000 0.02349 0.01555 1.85922 A33 1.68621 -0.00105 0.00000 -0.06037 -0.05957 1.62664 A34 1.63773 0.00000 0.00000 0.03294 0.03892 1.67665 A35 2.16172 0.00081 0.00000 0.02020 0.02259 2.18431 A36 1.88368 -0.00003 0.00000 -0.00249 -0.00437 1.87931 A37 2.11879 0.00012 0.00000 -0.01244 -0.01231 2.10648 A38 1.83156 0.00089 0.00000 0.04544 0.03837 1.86992 A39 1.49799 0.00006 0.00000 0.05976 0.06459 1.56259 A40 1.93831 -0.00201 0.00000 -0.11437 -0.11309 1.82522 A41 2.21666 -0.00015 0.00000 -0.01158 -0.01413 2.20253 A42 1.85206 0.00014 0.00000 0.00025 0.00220 1.85427 A43 2.06070 0.00052 0.00000 0.00859 0.00948 2.07017 A44 1.89141 0.00037 0.00000 0.00544 0.00502 1.89642 A45 2.02682 -0.00038 0.00000 -0.00141 -0.00129 2.02552 A46 2.36453 0.00002 0.00000 -0.00354 -0.00338 2.36115 A47 1.89704 -0.00003 0.00000 0.00809 0.00544 1.90248 A48 2.03333 -0.00001 0.00000 -0.00678 -0.00555 2.02779 A49 2.35256 0.00004 0.00000 -0.00090 0.00034 2.35291 D1 -0.06046 0.00014 0.00000 0.00046 -0.00009 -0.06055 D2 -3.08281 0.00115 0.00000 0.03776 0.03887 -3.04395 D3 2.93277 -0.00045 0.00000 -0.00081 -0.00270 2.93007 D4 -0.08958 0.00056 0.00000 0.03649 0.03625 -0.05333 D5 0.06767 0.00026 0.00000 0.00030 -0.00014 0.06753 D6 -2.67197 -0.00094 0.00000 0.00330 0.00181 -2.67015 D7 1.96996 -0.00264 0.00000 -0.12396 -0.12164 1.84833 D8 -2.92465 0.00090 0.00000 0.00072 0.00163 -2.92303 D9 0.61890 -0.00030 0.00000 0.00372 0.00358 0.62248 D10 -1.02236 -0.00200 0.00000 -0.12353 -0.11987 -1.14223 D11 2.99765 -0.00093 0.00000 -0.03859 -0.04018 2.95747 D12 -0.61650 0.00087 0.00000 -0.00759 -0.00801 -0.62451 D13 1.27890 0.00039 0.00000 -0.03152 -0.03589 1.24301 D14 -0.02323 0.00009 0.00000 -0.00220 -0.00251 -0.02574 D15 2.64580 0.00188 0.00000 0.02880 0.02966 2.67546 D16 -1.74198 0.00141 0.00000 0.00487 0.00178 -1.74020 D17 -2.54195 0.00001 0.00000 -0.06531 -0.06502 -2.60697 D18 1.71392 0.00046 0.00000 -0.04932 -0.04900 1.66491 D19 -0.39150 0.00015 0.00000 -0.05992 -0.06082 -0.45231 D20 0.99845 -0.00138 0.00000 -0.05645 -0.05603 0.94242 D21 -1.02887 -0.00093 0.00000 -0.04047 -0.04002 -1.06889 D22 -3.13429 -0.00124 0.00000 -0.05106 -0.05183 3.09707 D23 -0.78529 -0.00077 0.00000 -0.05592 -0.05852 -0.84381 D24 -2.81262 -0.00032 0.00000 -0.03993 -0.04250 -2.85512 D25 1.36515 -0.00063 0.00000 -0.05053 -0.05432 1.31084 D26 0.60308 0.00241 0.00000 0.21140 0.20786 0.81094 D27 2.83607 0.00260 0.00000 0.21534 0.21195 3.04803 D28 -1.31369 0.00256 0.00000 0.19938 0.19622 -1.11746 D29 2.72911 0.00163 0.00000 0.14934 0.15084 2.87995 D30 -1.32108 0.00181 0.00000 0.15327 0.15494 -1.16615 D31 0.81235 0.00177 0.00000 0.13732 0.13920 0.95155 D32 -1.49891 0.00146 0.00000 0.18375 0.18303 -1.31587 D33 0.73408 0.00165 0.00000 0.18769 0.18713 0.92122 D34 2.86751 0.00161 0.00000 0.17174 0.17140 3.03891 D35 0.79782 -0.00125 0.00000 -0.05380 -0.05401 0.74381 D36 -1.25327 -0.00129 0.00000 -0.07134 -0.07215 -1.32542 D37 3.00963 -0.00113 0.00000 -0.06259 -0.06384 2.94579 D38 -2.78393 0.00009 0.00000 -0.02616 -0.02552 -2.80945 D39 1.44817 0.00004 0.00000 -0.04370 -0.04366 1.40451 D40 -0.57212 0.00021 0.00000 -0.03495 -0.03535 -0.60747 D41 -0.90383 -0.00081 0.00000 -0.03349 -0.03138 -0.93521 D42 -2.95492 -0.00085 0.00000 -0.05103 -0.04952 -3.00444 D43 1.30798 -0.00069 0.00000 -0.04228 -0.04121 1.26677 D44 -1.41861 0.00083 0.00000 0.15168 0.15233 -1.26628 D45 2.64384 0.00087 0.00000 0.14197 0.13928 2.78312 D46 0.57527 0.00054 0.00000 0.12332 0.12187 0.69715 D47 2.72518 0.00143 0.00000 0.15371 0.15511 2.88029 D48 0.50444 0.00147 0.00000 0.14399 0.14206 0.64650 D49 -1.56412 0.00114 0.00000 0.12534 0.12465 -1.43947 D50 0.63260 0.00109 0.00000 0.15480 0.15561 0.78822 D51 -1.58813 0.00113 0.00000 0.14508 0.14256 -1.44557 D52 2.62649 0.00080 0.00000 0.12643 0.12516 2.75164 D53 -0.28380 0.00122 0.00000 0.08297 0.08219 -0.20161 D54 1.73485 0.00134 0.00000 0.09479 0.09465 1.82950 D55 -2.50911 0.00088 0.00000 0.09785 0.09817 -2.41094 D56 1.86762 0.00211 0.00000 0.10638 0.10528 1.97290 D57 -2.39691 0.00223 0.00000 0.11820 0.11774 -2.27917 D58 -0.35769 0.00177 0.00000 0.12126 0.12126 -0.23643 D59 -2.38939 0.00113 0.00000 0.08465 0.08363 -2.30576 D60 -0.37074 0.00125 0.00000 0.09647 0.09609 -0.27465 D61 1.66849 0.00079 0.00000 0.09953 0.09960 1.76809 D62 -0.11344 0.00079 0.00000 0.07192 0.07039 -0.04305 D63 3.00134 0.00102 0.00000 0.08695 0.08477 3.08611 D64 0.18339 -0.00136 0.00000 -0.08777 -0.08695 0.09644 D65 -2.93783 -0.00126 0.00000 -0.10469 -0.10335 -3.04118 D66 0.43041 -0.00245 0.00000 -0.17921 -0.18441 0.24600 D67 2.10825 -0.00172 0.00000 -0.06982 -0.07475 2.03351 D68 -1.62309 -0.00064 0.00000 -0.07068 -0.07445 -1.69753 D69 -1.47855 -0.00098 0.00000 -0.12950 -0.13018 -1.60873 D70 0.19930 -0.00025 0.00000 -0.02010 -0.02051 0.17878 D71 2.75114 0.00083 0.00000 -0.02097 -0.02021 2.73093 D72 2.16548 -0.00270 0.00000 -0.13490 -0.13688 2.02860 D73 -2.43987 -0.00198 0.00000 -0.02550 -0.02721 -2.46707 D74 0.11198 -0.00089 0.00000 -0.02636 -0.02691 0.08507 D75 1.87700 -0.00054 0.00000 0.00999 0.00490 1.88190 D76 -1.23025 -0.00083 0.00000 -0.00935 -0.01357 -1.24382 D77 -0.00434 0.00015 0.00000 -0.02650 -0.02519 -0.02953 D78 -3.11159 -0.00015 0.00000 -0.04584 -0.04366 3.12794 D79 -2.65834 -0.00177 0.00000 -0.04292 -0.04346 -2.70180 D80 0.51760 -0.00207 0.00000 -0.06226 -0.06193 0.45567 D81 -2.16653 0.00129 0.00000 0.07339 0.07767 -2.08886 D82 0.94936 0.00115 0.00000 0.09467 0.09834 1.04770 D83 -0.18552 0.00144 0.00000 0.07175 0.07125 -0.11428 D84 2.93037 0.00130 0.00000 0.09302 0.09192 3.02229 D85 2.42862 0.00215 0.00000 0.06324 0.06233 2.49094 D86 -0.73868 0.00202 0.00000 0.08452 0.08300 -0.65568 Item Value Threshold Converged? Maximum Force 0.006788 0.000450 NO RMS Force 0.001338 0.000300 NO Maximum Displacement 0.450489 0.001800 NO RMS Displacement 0.117759 0.001200 NO Predicted change in Energy=-1.081708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556434 1.680646 -0.010470 2 1 0 -2.651230 1.767227 -0.085932 3 6 0 -0.777355 2.809833 0.231975 4 1 0 -1.232906 3.809292 0.295305 5 6 0 -0.917958 0.477478 -0.336653 6 1 0 -1.549761 -0.337374 -0.727774 7 6 0 0.614033 2.649832 0.196662 8 1 0 1.305781 3.505694 0.206269 9 6 0 0.387914 0.117512 0.285035 10 1 0 1.016868 -0.506258 -0.402501 11 1 0 0.189825 -0.541526 1.175841 12 6 0 1.169850 1.349553 0.718973 13 1 0 1.102679 1.439590 1.842146 14 1 0 2.253660 1.237438 0.464568 15 8 0 -1.643974 2.747414 -2.994779 16 6 0 -0.113185 1.143839 -2.206715 17 6 0 0.458903 2.410432 -1.968628 18 1 0 0.447370 0.220704 -2.364203 19 1 0 1.518595 2.669720 -2.064150 20 6 0 -1.421613 1.358457 -2.872911 21 6 0 -0.564652 3.416615 -2.385997 22 8 0 -2.305361 0.634455 -3.302030 23 8 0 -0.658004 4.631106 -2.309716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100804 0.000000 3 C 1.393129 2.167833 0.000000 4 H 2.174696 2.515356 1.100207 0.000000 5 C 1.400593 2.174982 2.404785 3.405812 0.000000 6 H 2.141722 2.460598 3.379740 4.282748 1.102784 7 C 2.386033 3.394230 1.401002 2.182948 2.711190 8 H 3.401477 4.331926 2.196437 2.558326 3.796034 9 C 2.512211 3.477870 2.934155 4.031924 1.490428 10 H 3.399724 4.327112 3.823383 4.916543 2.171549 11 H 3.065095 3.872210 3.613576 4.661451 2.133821 12 C 2.841538 3.927210 2.482175 3.464542 2.496759 13 H 3.249797 4.232808 2.829266 3.669218 3.123428 14 H 3.865089 4.964038 3.422511 4.335808 3.358371 15 O 3.170451 3.230592 3.341685 3.481553 3.570062 16 C 2.682280 3.365711 3.027188 3.823418 2.142155 17 C 2.903197 3.692044 2.555485 3.153477 2.880174 18 H 3.418585 4.145309 3.865706 4.772241 2.457847 19 H 3.827750 4.702689 3.250108 3.799528 3.704991 20 C 2.883670 3.073484 3.487388 4.009962 2.731738 21 C 3.104891 3.516332 2.695774 2.791082 3.600439 22 O 3.534088 3.427256 4.422246 4.916358 3.277650 23 O 3.846937 4.137628 3.129132 2.791420 4.605777 6 7 8 9 10 6 H 0.000000 7 C 3.802629 0.000000 8 H 4.878085 1.100502 0.000000 9 C 2.233223 2.543932 3.511191 0.000000 10 H 2.592664 3.237620 4.068148 1.121329 0.000000 11 H 2.586810 3.365043 4.308760 1.125657 1.782248 12 C 3.512133 1.507471 2.220424 1.522384 2.173739 13 H 4.098478 2.100257 2.643128 2.164111 2.971890 14 H 4.285758 2.180598 2.471877 2.183455 2.306933 15 O 3.829374 3.910679 4.418455 4.669276 4.938256 16 C 2.538702 2.927983 3.662556 2.741034 2.693516 17 C 3.622829 2.184000 2.578173 3.215824 3.357255 18 H 2.641569 3.533620 4.258562 2.651914 2.168197 19 H 4.499258 2.435138 2.428774 3.648407 3.619343 20 C 2.737495 3.903048 4.640113 3.845382 3.940340 21 C 4.220495 2.940643 3.197858 4.350389 4.671659 22 O 2.853450 4.982515 5.795905 4.515308 4.554745 23 O 5.289949 3.438816 3.384255 5.310293 5.730199 11 12 13 14 15 11 H 0.000000 12 C 2.178384 0.000000 13 H 2.280808 1.128777 0.000000 14 H 2.816032 1.118899 1.806473 0.000000 15 O 5.619076 4.864522 5.714048 5.425740 0.000000 16 C 3.791300 3.201273 4.237814 3.570220 2.352831 17 C 4.321359 2.975585 3.984843 3.243071 2.364030 18 H 3.630322 3.361882 4.428148 3.506904 3.340002 19 H 4.751344 3.100037 4.116473 2.997693 3.297567 20 C 4.753847 4.429152 5.348869 4.965988 1.411913 21 C 5.377993 4.113646 4.956391 4.562611 1.408326 22 O 5.259298 5.362548 6.222984 5.944369 2.235270 23 O 6.294763 4.825204 5.524829 5.262264 2.233773 16 17 18 19 20 16 C 0.000000 17 C 1.410046 0.000000 18 H 1.091422 2.225202 0.000000 19 H 2.238603 1.095126 2.689839 0.000000 20 C 1.483867 2.336819 2.246412 3.319387 0.000000 21 C 2.324108 1.494746 3.352389 2.236371 2.281991 22 O 2.502963 3.545873 2.937387 4.505252 1.220383 23 O 3.531072 2.509027 4.547138 2.940225 3.407421 21 22 23 21 C 0.000000 22 O 3.407287 0.000000 23 O 1.220459 4.435278 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 0.680352 -0.343602 1.461390 2 1 0 0.095878 -0.654085 2.341027 3 6 0 0.851217 1.008576 1.172899 4 1 0 0.361806 1.783728 1.781235 5 6 0 1.103380 -1.292770 0.522354 6 1 0 0.769989 -2.333052 0.673338 7 6 0 1.502353 1.332543 -0.024546 8 1 0 1.533432 2.359470 -0.418956 9 6 0 2.326673 -1.058743 -0.296280 10 1 0 2.251421 -1.545910 -1.303446 11 1 0 3.196131 -1.565853 0.207690 12 6 0 2.622529 0.425040 -0.465129 13 1 0 3.490747 0.695844 0.203452 14 1 0 2.937879 0.646279 -1.515625 15 8 0 -2.186243 0.047286 0.164625 16 6 0 -0.305180 -0.754553 -0.999193 17 6 0 -0.277397 0.652162 -1.091986 18 1 0 0.127933 -1.441100 -1.728760 19 1 0 0.033369 1.236733 -1.964340 20 6 0 -1.517465 -1.131568 -0.231022 21 6 0 -1.422311 1.148123 -0.268904 22 8 0 -2.026316 -2.181914 0.125599 23 8 0 -1.810378 2.247966 0.090637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2865295 0.8590646 0.6436242 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 469.0846999896 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999505 -0.027933 0.011794 -0.008440 Ang= -3.61 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) = -0.435675719569E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-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 -0.001169887 -0.002490453 0.005246270 2 1 0.000188599 0.000147882 -0.001476626 3 6 0.003812717 -0.000374321 0.003631766 4 1 -0.000011015 0.000114313 -0.000037059 5 6 -0.003464111 0.001910077 -0.002444539 6 1 0.002956631 -0.003353108 0.000356768 7 6 -0.002312898 -0.009879748 -0.001409941 8 1 -0.002151937 0.000496965 -0.000170935 9 6 -0.000156899 0.003925554 -0.001683502 10 1 -0.001334306 0.000047092 -0.002661477 11 1 -0.001088171 0.001805497 0.000988673 12 6 -0.003521883 0.009884543 -0.003757283 13 1 0.001880484 -0.000788680 -0.000350217 14 1 -0.000525288 0.000670932 -0.002210458 15 8 -0.001160808 -0.000119400 0.002138182 16 6 0.001119984 -0.004283805 0.002356641 17 6 0.007081489 0.001895764 0.000961494 18 1 -0.000186369 -0.001409500 -0.000026460 19 1 -0.000603649 -0.001799637 0.003893282 20 6 -0.001111749 0.003856410 0.000496540 21 6 0.000793945 -0.000672911 -0.001171579 22 8 0.000216041 -0.000601748 -0.000964810 23 8 0.000749078 0.001018282 -0.001704733 ------------------------------------------------------------------- Cartesian Forces: Max 0.009884543 RMS 0.002731124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011843053 RMS 0.001857056 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 --- -0.10139 -0.00476 0.00279 0.00366 0.00704 Eigenvalues --- 0.00843 0.01084 0.01395 0.01565 0.01830 Eigenvalues --- 0.01863 0.02263 0.02359 0.02755 0.02895 Eigenvalues --- 0.03127 0.03216 0.03484 0.03546 0.03712 Eigenvalues --- 0.03922 0.04049 0.04215 0.04301 0.04605 Eigenvalues --- 0.04787 0.05904 0.06396 0.06601 0.07293 Eigenvalues --- 0.08555 0.10087 0.10158 0.10495 0.10831 Eigenvalues --- 0.11923 0.12904 0.15426 0.17477 0.22135 Eigenvalues --- 0.23267 0.26830 0.29535 0.30242 0.32601 Eigenvalues --- 0.37029 0.39034 0.39084 0.39901 0.40065 Eigenvalues --- 0.40332 0.40507 0.40766 0.40922 0.41146 Eigenvalues --- 0.43827 0.44261 0.47037 0.50798 0.71094 Eigenvalues --- 0.72152 0.94902 0.96183 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R3 D73 1 0.63572 0.57806 0.13763 -0.13511 -0.12700 R19 D6 D85 R5 D15 1 -0.11709 -0.11313 0.10788 -0.10695 0.10454 RFO step: Lambda0=5.130687537D-05 Lambda=-1.51735056D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.686 Iteration 1 RMS(Cart)= 0.11038069 RMS(Int)= 0.00446823 Iteration 2 RMS(Cart)= 0.00642300 RMS(Int)= 0.00163349 Iteration 3 RMS(Cart)= 0.00001858 RMS(Int)= 0.00163341 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00163341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08022 -0.00007 0.00000 -0.00059 -0.00059 2.07963 R2 2.63263 0.00242 0.00000 0.00476 0.00432 2.63695 R3 2.64674 -0.00048 0.00000 -0.00257 -0.00305 2.64369 R4 2.07909 0.00011 0.00000 0.00033 0.00033 2.07942 R5 2.64751 -0.00163 0.00000 -0.00060 -0.00050 2.64701 R6 2.08396 0.00066 0.00000 0.00056 0.00056 2.08452 R7 2.81650 -0.00558 0.00000 0.00364 0.00536 2.82186 R8 4.04809 -0.00187 0.00000 0.08808 0.09066 4.13874 R9 2.07965 -0.00097 0.00000 0.00274 0.00274 2.08239 R10 2.84871 -0.01184 0.00000 -0.03723 -0.03906 2.80965 R11 4.12716 -0.00399 0.00000 -0.10206 -0.10457 4.02260 R12 2.11900 0.00086 0.00000 0.00083 0.00083 2.11983 R13 2.12718 -0.00008 0.00000 0.00030 0.00030 2.12748 R14 2.87689 -0.00139 0.00000 0.00183 0.00196 2.87885 R15 2.13308 -0.00052 0.00000 -0.00068 -0.00068 2.13240 R16 2.11441 -0.00007 0.00000 0.00146 0.00146 2.11587 R17 2.66813 -0.00085 0.00000 -0.00279 -0.00208 2.66605 R18 2.66135 -0.00062 0.00000 -0.00157 -0.00143 2.65992 R19 2.66460 0.00210 0.00000 -0.00191 -0.00187 2.66273 R20 2.06249 0.00110 0.00000 0.00221 0.00221 2.06470 R21 2.80410 0.00161 0.00000 0.00650 0.00680 2.81090 R22 2.06949 -0.00135 0.00000 -0.00176 -0.00176 2.06773 R23 2.82466 0.00047 0.00000 -0.00034 -0.00093 2.82374 R24 2.30619 0.00054 0.00000 0.00151 0.00151 2.30770 R25 2.30633 0.00085 0.00000 0.00196 0.00196 2.30830 A1 2.09943 0.00090 0.00000 0.00045 0.00146 2.10089 A2 2.10015 0.00045 0.00000 -0.00144 -0.00052 2.09963 A3 2.07360 -0.00148 0.00000 -0.00269 -0.00508 2.06852 A4 2.11155 -0.00023 0.00000 -0.00086 -0.00031 2.11124 A5 2.04703 0.00038 0.00000 0.00163 -0.00002 2.04701 A6 2.11346 -0.00023 0.00000 -0.00290 -0.00200 2.11146 A7 2.04449 0.00176 0.00000 0.04402 0.04272 2.08721 A8 2.10568 -0.00159 0.00000 -0.01084 -0.00838 2.09730 A9 1.67835 0.00543 0.00000 0.07563 0.07341 1.75176 A10 2.06173 -0.00006 0.00000 -0.02456 -0.02590 2.03584 A11 1.70668 0.00108 0.00000 0.01496 0.01206 1.71874 A12 1.68112 -0.00669 0.00000 -0.11062 -0.11089 1.57023 A13 2.13557 -0.00045 0.00000 -0.00891 -0.00985 2.12572 A14 2.04424 0.00008 0.00000 0.01736 0.02292 2.06716 A15 1.53776 0.00553 0.00000 0.15460 0.15551 1.69326 A16 2.02197 0.00031 0.00000 -0.01003 -0.01423 2.00775 A17 1.70979 -0.00102 0.00000 -0.03484 -0.03464 1.67516 A18 1.84954 -0.00454 0.00000 -0.11822 -0.12431 1.72523 A19 1.94985 -0.00250 0.00000 -0.02113 -0.02190 1.92795 A20 1.89369 -0.00036 0.00000 -0.00291 -0.00221 1.89148 A21 1.95354 0.00167 0.00000 0.01540 0.01551 1.96904 A22 1.83200 0.00138 0.00000 0.01080 0.01077 1.84277 A23 1.91438 0.00105 0.00000 0.00904 0.00891 1.92329 A24 1.91625 -0.00130 0.00000 -0.01193 -0.01168 1.90457 A25 1.99316 0.00113 0.00000 -0.00623 -0.01073 1.98242 A26 1.82763 0.00108 0.00000 0.01809 0.01862 1.84625 A27 1.94421 -0.00190 0.00000 -0.00547 -0.00323 1.94098 A28 1.89401 -0.00129 0.00000 -0.00434 -0.00180 1.89220 A29 1.93010 0.00074 0.00000 0.00275 0.00286 1.93296 A30 1.86698 0.00019 0.00000 -0.00401 -0.00466 1.86232 A31 1.88540 -0.00020 0.00000 -0.00095 -0.00111 1.88429 A32 1.85922 -0.00003 0.00000 0.00045 -0.00172 1.85750 A33 1.62664 -0.00063 0.00000 -0.03371 -0.03414 1.59250 A34 1.67665 0.00079 0.00000 0.04114 0.04412 1.72077 A35 2.18431 0.00052 0.00000 0.01042 0.01121 2.19552 A36 1.87931 -0.00102 0.00000 -0.00581 -0.00695 1.87236 A37 2.10648 0.00051 0.00000 -0.00575 -0.00538 2.10109 A38 1.86992 -0.00035 0.00000 0.01904 0.01507 1.88500 A39 1.56259 -0.00119 0.00000 -0.00261 0.00004 1.56263 A40 1.82522 0.00142 0.00000 -0.02752 -0.02725 1.79796 A41 2.20253 0.00087 0.00000 0.00236 0.00212 2.20465 A42 1.85427 -0.00052 0.00000 0.00529 0.00640 1.86067 A43 2.07017 -0.00013 0.00000 -0.00282 -0.00331 2.06686 A44 1.89642 0.00083 0.00000 0.00479 0.00478 1.90120 A45 2.02552 -0.00003 0.00000 0.00373 0.00366 2.02918 A46 2.36115 -0.00079 0.00000 -0.00828 -0.00835 2.35279 A47 1.90248 0.00101 0.00000 0.00258 0.00132 1.90380 A48 2.02779 -0.00058 0.00000 0.00254 0.00313 2.03092 A49 2.35291 -0.00043 0.00000 -0.00506 -0.00447 2.34843 D1 -0.06055 0.00029 0.00000 0.03063 0.03015 -0.03040 D2 -3.04395 0.00084 0.00000 0.04587 0.04598 -2.99796 D3 2.93007 -0.00070 0.00000 0.00295 0.00175 2.93182 D4 -0.05333 -0.00015 0.00000 0.01818 0.01759 -0.03575 D5 0.06753 -0.00198 0.00000 -0.02610 -0.02677 0.04075 D6 -2.67015 -0.00226 0.00000 -0.04411 -0.04495 -2.71511 D7 1.84833 0.00262 0.00000 0.04207 0.04307 1.89140 D8 -2.92303 -0.00102 0.00000 0.00143 0.00143 -2.92160 D9 0.62248 -0.00131 0.00000 -0.01658 -0.01675 0.60573 D10 -1.14223 0.00357 0.00000 0.06960 0.07127 -1.07095 D11 2.95747 0.00012 0.00000 0.00083 0.00002 2.95749 D12 -0.62451 0.00005 0.00000 -0.00535 -0.00610 -0.63061 D13 1.24301 -0.00216 0.00000 -0.05559 -0.05746 1.18556 D14 -0.02574 0.00067 0.00000 0.01589 0.01570 -0.01005 D15 2.67546 0.00059 0.00000 0.00970 0.00958 2.68503 D16 -1.74020 -0.00161 0.00000 -0.04053 -0.04178 -1.78198 D17 -2.60697 -0.00066 0.00000 -0.03002 -0.02978 -2.63675 D18 1.66491 -0.00072 0.00000 -0.02958 -0.02942 1.63549 D19 -0.45231 0.00009 0.00000 -0.02249 -0.02314 -0.47545 D20 0.94242 -0.00135 0.00000 -0.06364 -0.06281 0.87960 D21 -1.06889 -0.00141 0.00000 -0.06320 -0.06245 -1.13134 D22 3.09707 -0.00061 0.00000 -0.05611 -0.05617 3.04090 D23 -0.84381 0.00123 0.00000 -0.01207 -0.01277 -0.85658 D24 -2.85512 0.00117 0.00000 -0.01164 -0.01241 -2.86753 D25 1.31084 0.00198 0.00000 -0.00454 -0.00613 1.30471 D26 0.81094 -0.00156 0.00000 0.03788 0.03595 0.84689 D27 3.04803 -0.00127 0.00000 0.03514 0.03370 3.08173 D28 -1.11746 -0.00074 0.00000 0.02932 0.02773 -1.08973 D29 2.87995 0.00163 0.00000 0.10232 0.10197 2.98193 D30 -1.16615 0.00192 0.00000 0.09958 0.09973 -1.06642 D31 0.95155 0.00244 0.00000 0.09376 0.09376 1.04531 D32 -1.31587 0.00032 0.00000 0.05574 0.05591 -1.25997 D33 0.92122 0.00060 0.00000 0.05299 0.05366 0.97487 D34 3.03891 0.00113 0.00000 0.04717 0.04769 3.08660 D35 0.74381 0.00010 0.00000 -0.03381 -0.03363 0.71018 D36 -1.32542 0.00035 0.00000 -0.03696 -0.03766 -1.36308 D37 2.94579 0.00042 0.00000 -0.03973 -0.04104 2.90475 D38 -2.80945 -0.00016 0.00000 -0.03988 -0.03903 -2.84848 D39 1.40451 0.00009 0.00000 -0.04303 -0.04307 1.36144 D40 -0.60747 0.00017 0.00000 -0.04580 -0.04645 -0.65392 D41 -0.93521 -0.00396 0.00000 -0.15682 -0.15226 -1.08747 D42 -3.00444 -0.00370 0.00000 -0.15996 -0.15629 3.12245 D43 1.26677 -0.00363 0.00000 -0.16274 -0.15967 1.10710 D44 -1.26628 0.00161 0.00000 0.12224 0.12429 -1.14199 D45 2.78312 0.00121 0.00000 0.11632 0.11840 2.90152 D46 0.69715 0.00150 0.00000 0.12382 0.12533 0.82248 D47 2.88029 0.00132 0.00000 0.11060 0.11175 2.99204 D48 0.64650 0.00092 0.00000 0.10468 0.10586 0.75237 D49 -1.43947 0.00121 0.00000 0.11218 0.11279 -1.32668 D50 0.78822 0.00288 0.00000 0.17434 0.16970 0.95792 D51 -1.44557 0.00248 0.00000 0.16842 0.16381 -1.28176 D52 2.75164 0.00277 0.00000 0.17591 0.17075 2.92239 D53 -0.20161 -0.00031 0.00000 0.04437 0.04559 -0.15602 D54 1.82950 0.00086 0.00000 0.06034 0.06118 1.89069 D55 -2.41094 0.00074 0.00000 0.05448 0.05610 -2.35484 D56 1.97290 -0.00159 0.00000 0.03470 0.03494 2.00785 D57 -2.27917 -0.00042 0.00000 0.05066 0.05054 -2.22864 D58 -0.23643 -0.00053 0.00000 0.04480 0.04545 -0.19098 D59 -2.30576 -0.00007 0.00000 0.04607 0.04627 -2.25949 D60 -0.27465 0.00110 0.00000 0.06203 0.06187 -0.21279 D61 1.76809 0.00098 0.00000 0.05617 0.05678 1.82487 D62 -0.04305 0.00047 0.00000 0.03419 0.03358 -0.00947 D63 3.08611 0.00073 0.00000 0.05025 0.04964 3.13575 D64 0.09644 -0.00072 0.00000 -0.05044 -0.04962 0.04682 D65 -3.04118 -0.00066 0.00000 -0.06245 -0.06121 -3.10239 D66 0.24600 0.00019 0.00000 -0.09012 -0.09280 0.15320 D67 2.03351 -0.00126 0.00000 -0.07689 -0.07928 1.95423 D68 -1.69753 -0.00103 0.00000 -0.06954 -0.07129 -1.76882 D69 -1.60873 0.00078 0.00000 -0.05113 -0.05174 -1.66047 D70 0.17878 -0.00067 0.00000 -0.03790 -0.03822 0.14056 D71 2.73093 -0.00044 0.00000 -0.03055 -0.03023 2.70070 D72 2.02860 0.00067 0.00000 -0.04629 -0.04692 1.98168 D73 -2.46707 -0.00077 0.00000 -0.03307 -0.03341 -2.50048 D74 0.08507 -0.00055 0.00000 -0.02572 -0.02541 0.05965 D75 1.88190 0.00007 0.00000 0.01062 0.00940 1.89130 D76 -1.24382 -0.00027 0.00000 -0.01005 -0.01106 -1.25488 D77 -0.02953 0.00004 0.00000 -0.00401 -0.00383 -0.03336 D78 3.12794 -0.00030 0.00000 -0.02469 -0.02430 3.10364 D79 -2.70180 -0.00009 0.00000 -0.00493 -0.00500 -2.70680 D80 0.45567 -0.00043 0.00000 -0.02561 -0.02546 0.43020 D81 -2.08886 0.00075 0.00000 0.03554 0.03893 -2.04993 D82 1.04770 0.00068 0.00000 0.05075 0.05354 1.10124 D83 -0.11428 0.00075 0.00000 0.04720 0.04662 -0.06765 D84 3.02229 0.00068 0.00000 0.06242 0.06123 3.08351 D85 2.49094 0.00138 0.00000 0.05568 0.05569 2.54663 D86 -0.65568 0.00130 0.00000 0.07089 0.07029 -0.58539 Item Value Threshold Converged? Maximum Force 0.011843 0.000450 NO RMS Force 0.001857 0.000300 NO Maximum Displacement 0.480251 0.001800 NO RMS Displacement 0.111449 0.001200 NO Predicted change in Energy=-1.040088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.645389 1.625153 0.118795 2 1 0 -2.744213 1.678247 0.089638 3 6 0 -0.888839 2.777522 0.335272 4 1 0 -1.372732 3.758926 0.451605 5 6 0 -0.984555 0.456294 -0.273898 6 1 0 -1.569496 -0.399906 -0.650137 7 6 0 0.499783 2.671645 0.185006 8 1 0 1.151406 3.560137 0.168553 9 6 0 0.382681 0.156412 0.246265 10 1 0 0.959078 -0.456066 -0.496025 11 1 0 0.280154 -0.493409 1.159875 12 6 0 1.164179 1.411937 0.611959 13 1 0 1.239115 1.470318 1.736373 14 1 0 2.212225 1.354466 0.222141 15 8 0 -1.519330 2.797138 -3.046925 16 6 0 -0.116122 1.113846 -2.173928 17 6 0 0.509880 2.350250 -1.919233 18 1 0 0.391541 0.154760 -2.301145 19 1 0 1.586096 2.547154 -1.935103 20 6 0 -1.377904 1.400357 -2.907666 21 6 0 -0.414463 3.409358 -2.425873 22 8 0 -2.266183 0.716348 -3.391787 23 8 0 -0.403866 4.630793 -2.419445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100492 0.000000 3 C 1.395415 2.170519 0.000000 4 H 2.176716 2.518175 1.100382 0.000000 5 C 1.398979 2.172953 2.401739 3.403589 0.000000 6 H 2.167459 2.499189 3.395640 4.306790 1.103082 7 C 2.387739 3.394031 1.400737 2.181643 2.705852 8 H 3.401279 4.327076 2.191548 2.547726 3.793670 9 C 2.507293 3.481089 2.914601 4.012698 1.493262 10 H 3.390092 4.314239 3.816011 4.909328 2.158576 11 H 3.046287 3.874053 3.570084 4.616929 2.134743 12 C 2.860480 3.952122 2.481182 3.459767 2.512977 13 H 3.310725 4.315307 2.863574 3.702716 3.164513 14 H 3.868480 4.968769 3.413867 4.322730 3.357405 15 O 3.378050 3.548279 3.440517 3.631286 3.668135 16 C 2.802976 3.514134 3.108214 3.933057 2.190128 17 C 3.053606 3.882818 2.687335 3.339082 2.920194 18 H 3.488159 4.227270 3.933058 4.866241 2.468661 19 H 3.938411 4.858616 3.366449 3.989916 3.706689 20 C 3.046563 3.305730 3.557023 4.104579 2.825369 21 C 3.342739 3.840869 2.871963 3.052925 3.698187 22 O 3.679063 3.643362 4.476213 4.982690 3.381040 23 O 4.125277 4.526615 3.355336 3.153058 4.729377 6 7 8 9 10 6 H 0.000000 7 C 3.796552 0.000000 8 H 4.873961 1.101953 0.000000 9 C 2.219014 2.518703 3.490318 0.000000 10 H 2.533889 3.233779 4.075357 1.121766 0.000000 11 H 2.589612 3.319062 4.262984 1.125816 1.790067 12 C 3.514063 1.486801 2.193521 1.523422 2.181543 13 H 4.132973 2.096793 2.614019 2.163388 2.961921 14 H 4.259120 2.160740 2.448099 2.187041 2.316067 15 O 3.996023 3.812866 4.249035 4.629922 4.820055 16 C 2.593392 2.893207 3.616377 2.650060 2.536934 17 C 3.673931 2.128666 2.496844 3.085205 3.178476 18 H 2.622813 3.539403 4.274739 2.547426 1.988382 19 H 4.504893 2.385463 2.374965 3.452857 3.388720 20 C 2.893802 3.834905 4.530472 3.820254 3.837161 21 C 4.358650 2.862997 3.034094 4.284556 4.533478 22 O 3.041060 4.926176 5.695882 4.534913 4.490245 23 O 5.458670 3.382012 3.203577 5.267328 5.606539 11 12 13 14 15 11 H 0.000000 12 C 2.170727 0.000000 13 H 2.260128 1.128419 0.000000 14 H 2.833176 1.119671 1.803681 0.000000 15 O 5.635868 4.744201 5.678857 5.166488 0.000000 16 C 3.722169 3.080454 4.153817 3.349663 2.358938 17 C 4.197628 2.777674 3.830081 2.911193 2.364126 18 H 3.522952 3.265523 4.330199 3.334840 3.345113 19 H 4.530938 2.820330 3.841837 2.543274 3.307916 20 C 4.783345 4.341668 5.331114 4.763068 1.410812 21 C 5.345247 3.963613 4.880419 4.258409 1.407569 22 O 5.353968 5.318009 6.257285 5.789975 2.237500 23 O 6.287834 4.691397 5.473464 4.955423 2.236131 16 17 18 19 20 16 C 0.000000 17 C 1.409058 0.000000 18 H 1.092590 2.231600 0.000000 19 H 2.238070 1.094196 2.698981 0.000000 20 C 1.487465 2.333029 2.247291 3.323600 0.000000 21 C 2.328489 1.494257 3.355236 2.233044 2.279567 22 O 2.502788 3.541833 2.927179 4.507087 1.221181 23 O 3.537229 2.507193 4.547696 2.921658 3.409226 21 22 23 21 C 0.000000 22 O 3.407956 0.000000 23 O 1.221497 4.442584 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 0.871434 -0.473312 1.544746 2 1 0 0.397440 -0.867213 2.456477 3 6 0 0.952230 0.903078 1.329787 4 1 0 0.520852 1.614814 2.049638 5 6 0 1.201830 -1.334161 0.492644 6 1 0 0.949349 -2.405473 0.565684 7 6 0 1.405295 1.331594 0.075527 8 1 0 1.338160 2.386221 -0.236810 9 6 0 2.285033 -0.965326 -0.466766 10 1 0 2.091292 -1.423679 -1.472119 11 1 0 3.248822 -1.422383 -0.106665 12 6 0 2.466905 0.541160 -0.601801 13 1 0 3.433910 0.830133 -0.097097 14 1 0 2.565584 0.833936 -1.678002 15 8 0 -2.183066 0.048564 0.199793 16 6 0 -0.304770 -0.747407 -0.984698 17 6 0 -0.271771 0.659740 -1.050209 18 1 0 0.118903 -1.431638 -1.723672 19 1 0 0.068187 1.261184 -1.898712 20 6 0 -1.523940 -1.125660 -0.221088 21 6 0 -1.433499 1.151933 -0.249624 22 8 0 -2.047026 -2.182412 0.096621 23 8 0 -1.848030 2.255632 0.069859 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2520001 0.8510017 0.6484898 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 467.8900575963 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999665 -0.018913 -0.016270 -0.006916 Ang= -2.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.484598740300E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-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 0.001936710 -0.001431084 -0.003444309 2 1 -0.000021765 0.000066064 0.000039325 3 6 0.001982022 -0.002411352 -0.002692467 4 1 0.000124904 -0.000492242 0.000477691 5 6 0.003788265 0.001858092 -0.002183981 6 1 0.001117102 0.000498303 0.000037934 7 6 -0.000592734 0.002854787 -0.006107027 8 1 -0.002830724 0.002496090 0.001486137 9 6 -0.001304710 0.000083700 0.002720197 10 1 0.000658464 -0.000937913 0.000741566 11 1 -0.000893826 0.000820820 0.000511247 12 6 -0.000679187 -0.003507837 0.003477339 13 1 0.001810433 -0.000958747 0.000045221 14 1 -0.000421472 -0.000146261 -0.001996622 15 8 -0.000598753 -0.000076820 0.001530749 16 6 -0.005995342 -0.001256153 0.000271677 17 6 0.001326870 0.004206340 0.003803884 18 1 -0.001071219 0.000021260 -0.001124383 19 1 0.000727256 -0.002024410 0.002190907 20 6 -0.000414537 -0.000085237 0.001572118 21 6 0.000217335 0.001521911 -0.001165502 22 8 0.001099012 0.001204452 0.000461648 23 8 0.000035897 -0.002303758 -0.000653349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006107027 RMS 0.001972497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004781691 RMS 0.001136097 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 --- -0.10073 0.00130 0.00283 0.00418 0.00705 Eigenvalues --- 0.00851 0.01090 0.01409 0.01593 0.01842 Eigenvalues --- 0.01880 0.02257 0.02399 0.02750 0.03009 Eigenvalues --- 0.03173 0.03211 0.03529 0.03612 0.03850 Eigenvalues --- 0.03929 0.04077 0.04204 0.04404 0.04748 Eigenvalues --- 0.05381 0.05902 0.06401 0.06600 0.07370 Eigenvalues --- 0.08541 0.10071 0.10118 0.10714 0.10756 Eigenvalues --- 0.11965 0.12871 0.15440 0.17515 0.22089 Eigenvalues --- 0.23289 0.27157 0.29490 0.30170 0.32539 Eigenvalues --- 0.37042 0.39012 0.39149 0.39901 0.40065 Eigenvalues --- 0.40333 0.40506 0.40774 0.40925 0.41133 Eigenvalues --- 0.43828 0.44272 0.47120 0.50737 0.71185 Eigenvalues --- 0.71998 0.94898 0.96219 Eigenvectors required to have negative eigenvalues: R8 R11 R3 R2 D73 1 0.63069 0.58344 -0.13519 0.13404 -0.12593 R19 R5 D6 D85 D15 1 -0.11843 -0.11060 -0.11025 0.10590 0.10504 RFO step: Lambda0=1.964082200D-04 Lambda=-5.23150315D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07983563 RMS(Int)= 0.00236199 Iteration 2 RMS(Cart)= 0.00307621 RMS(Int)= 0.00078618 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00078618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07963 0.00002 0.00000 0.00147 0.00147 2.08110 R2 2.63695 -0.00160 0.00000 0.00264 0.00289 2.63985 R3 2.64369 -0.00346 0.00000 -0.02347 -0.02370 2.61999 R4 2.07942 -0.00044 0.00000 0.00081 0.00081 2.08023 R5 2.64701 -0.00358 0.00000 -0.00446 -0.00399 2.64302 R6 2.08452 -0.00099 0.00000 -0.00012 -0.00012 2.08441 R7 2.82186 -0.00032 0.00000 -0.00288 -0.00310 2.81876 R8 4.13874 -0.00379 0.00000 0.01300 0.01237 4.15111 R9 2.08239 0.00032 0.00000 0.00414 0.00414 2.08653 R10 2.80965 0.00478 0.00000 0.00742 0.00752 2.81717 R11 4.02260 -0.00435 0.00000 -0.01176 -0.01120 4.01139 R12 2.11983 0.00036 0.00000 0.00245 0.00245 2.12228 R13 2.12748 0.00002 0.00000 0.00099 0.00099 2.12847 R14 2.87885 -0.00039 0.00000 0.00177 0.00163 2.88048 R15 2.13240 0.00012 0.00000 -0.00296 -0.00296 2.12944 R16 2.11587 0.00031 0.00000 0.00337 0.00337 2.11924 R17 2.66605 -0.00030 0.00000 0.00041 0.00091 2.66696 R18 2.65992 -0.00038 0.00000 -0.00220 -0.00196 2.65796 R19 2.66273 0.00203 0.00000 -0.00066 -0.00121 2.66152 R20 2.06470 -0.00039 0.00000 -0.00031 -0.00031 2.06439 R21 2.81090 -0.00134 0.00000 -0.00589 -0.00582 2.80509 R22 2.06773 0.00032 0.00000 -0.00053 -0.00053 2.06720 R23 2.82374 -0.00015 0.00000 -0.00677 -0.00711 2.81662 R24 2.30770 -0.00166 0.00000 -0.00164 -0.00164 2.30606 R25 2.30830 -0.00231 0.00000 -0.00186 -0.00186 2.30643 A1 2.10089 -0.00067 0.00000 -0.00627 -0.00582 2.09507 A2 2.09963 -0.00047 0.00000 0.01141 0.01212 2.11175 A3 2.06852 0.00123 0.00000 -0.00516 -0.00639 2.06213 A4 2.11124 -0.00028 0.00000 -0.01148 -0.01120 2.10004 A5 2.04701 0.00053 0.00000 0.01349 0.01295 2.05996 A6 2.11146 -0.00020 0.00000 -0.00304 -0.00287 2.10859 A7 2.08721 0.00004 0.00000 0.00015 -0.00092 2.08629 A8 2.09730 0.00007 0.00000 0.00921 0.01044 2.10774 A9 1.75176 -0.00302 0.00000 -0.06956 -0.07100 1.68076 A10 2.03584 -0.00019 0.00000 -0.00352 -0.00366 2.03218 A11 1.71874 -0.00034 0.00000 -0.01136 -0.01032 1.70842 A12 1.57023 0.00375 0.00000 0.06910 0.06851 1.63875 A13 2.12572 -0.00056 0.00000 -0.05458 -0.05451 2.07121 A14 2.06716 -0.00109 0.00000 0.01153 0.01163 2.07879 A15 1.69326 -0.00239 0.00000 -0.01868 -0.01937 1.67389 A16 2.00775 0.00154 0.00000 0.04565 0.04562 2.05337 A17 1.67516 0.00054 0.00000 0.02431 0.02487 1.70003 A18 1.72523 0.00229 0.00000 -0.01186 -0.01240 1.71284 A19 1.92795 0.00020 0.00000 -0.00674 -0.00641 1.92154 A20 1.89148 0.00018 0.00000 -0.00986 -0.00957 1.88190 A21 1.96904 -0.00042 0.00000 0.01117 0.01018 1.97922 A22 1.84277 -0.00004 0.00000 0.00903 0.00885 1.85162 A23 1.92329 -0.00016 0.00000 -0.00291 -0.00312 1.92017 A24 1.90457 0.00028 0.00000 -0.00092 -0.00004 1.90453 A25 1.98242 -0.00040 0.00000 -0.00446 -0.00567 1.97675 A26 1.84625 0.00073 0.00000 0.02022 0.02044 1.86669 A27 1.94098 0.00012 0.00000 -0.01593 -0.01582 1.92516 A28 1.89220 -0.00012 0.00000 0.01409 0.01486 1.90707 A29 1.93296 -0.00023 0.00000 -0.01386 -0.01438 1.91858 A30 1.86232 -0.00004 0.00000 0.00319 0.00322 1.86555 A31 1.88429 0.00033 0.00000 0.00027 -0.00023 1.88406 A32 1.85750 -0.00032 0.00000 -0.00330 -0.00647 1.85104 A33 1.59250 -0.00007 0.00000 -0.04034 -0.03918 1.55332 A34 1.72077 -0.00013 0.00000 0.02103 0.02288 1.74365 A35 2.19552 -0.00002 0.00000 0.01119 0.01145 2.20697 A36 1.87236 0.00007 0.00000 0.00173 0.00123 1.87359 A37 2.10109 0.00022 0.00000 0.00098 0.00092 2.10201 A38 1.88500 0.00036 0.00000 0.01871 0.01639 1.90139 A39 1.56263 0.00010 0.00000 -0.02667 -0.02540 1.53723 A40 1.79796 -0.00038 0.00000 -0.03019 -0.02865 1.76931 A41 2.20465 -0.00041 0.00000 -0.01503 -0.01466 2.18999 A42 1.86067 -0.00065 0.00000 0.00190 0.00128 1.86194 A43 2.06686 0.00105 0.00000 0.03603 0.03562 2.10248 A44 1.90120 0.00018 0.00000 -0.00039 -0.00092 1.90029 A45 2.02918 -0.00048 0.00000 -0.00334 -0.00309 2.02610 A46 2.35279 0.00030 0.00000 0.00369 0.00393 2.35672 A47 1.90380 0.00013 0.00000 0.00216 0.00100 1.90480 A48 2.03092 -0.00037 0.00000 -0.00229 -0.00171 2.02921 A49 2.34843 0.00024 0.00000 0.00016 0.00074 2.34917 D1 -0.03040 0.00025 0.00000 0.02539 0.02580 -0.00460 D2 -2.99796 -0.00007 0.00000 0.03218 0.03308 -2.96489 D3 2.93182 0.00076 0.00000 0.02645 0.02651 2.95833 D4 -0.03575 0.00043 0.00000 0.03325 0.03379 -0.00196 D5 0.04075 0.00079 0.00000 -0.01507 -0.01501 0.02574 D6 -2.71511 0.00107 0.00000 -0.03147 -0.03196 -2.74707 D7 1.89140 -0.00155 0.00000 -0.07344 -0.07182 1.81958 D8 -2.92160 0.00030 0.00000 -0.01426 -0.01380 -2.93540 D9 0.60573 0.00059 0.00000 -0.03066 -0.03075 0.57497 D10 -1.07095 -0.00203 0.00000 -0.07262 -0.07061 -1.14156 D11 2.95749 -0.00005 0.00000 -0.00496 -0.00480 2.95269 D12 -0.63061 0.00003 0.00000 0.01366 0.01370 -0.61691 D13 1.18556 0.00101 0.00000 -0.00816 -0.00935 1.17620 D14 -0.01005 -0.00037 0.00000 0.00273 0.00338 -0.00667 D15 2.68503 -0.00029 0.00000 0.02134 0.02188 2.70692 D16 -1.78198 0.00069 0.00000 -0.00048 -0.00117 -1.78315 D17 -2.63675 0.00014 0.00000 -0.02375 -0.02333 -2.66008 D18 1.63549 -0.00002 0.00000 -0.02530 -0.02507 1.61042 D19 -0.47545 -0.00023 0.00000 -0.02449 -0.02486 -0.50031 D20 0.87960 0.00037 0.00000 -0.04036 -0.04025 0.83936 D21 -1.13134 0.00021 0.00000 -0.04191 -0.04198 -1.17332 D22 3.04090 0.00001 0.00000 -0.04110 -0.04177 2.99913 D23 -0.85658 -0.00114 0.00000 -0.06247 -0.06337 -0.91995 D24 -2.86753 -0.00130 0.00000 -0.06402 -0.06511 -2.93264 D25 1.30471 -0.00151 0.00000 -0.06321 -0.06490 1.23981 D26 0.84689 0.00144 0.00000 0.13300 0.13117 0.97806 D27 3.08173 0.00130 0.00000 0.12838 0.12737 -3.07409 D28 -1.08973 0.00150 0.00000 0.12418 0.12310 -0.96663 D29 2.98193 0.00049 0.00000 0.10930 0.10909 3.09101 D30 -1.06642 0.00035 0.00000 0.10468 0.10528 -0.96114 D31 1.04531 0.00055 0.00000 0.10048 0.10102 1.14633 D32 -1.25997 0.00090 0.00000 0.11642 0.11648 -1.14349 D33 0.97487 0.00076 0.00000 0.11180 0.11267 1.08755 D34 3.08660 0.00096 0.00000 0.10760 0.10841 -3.08818 D35 0.71018 -0.00063 0.00000 -0.07096 -0.07068 0.63950 D36 -1.36308 -0.00074 0.00000 -0.09896 -0.09935 -1.46243 D37 2.90475 -0.00116 0.00000 -0.10621 -0.10661 2.79814 D38 -2.84848 -0.00102 0.00000 -0.07818 -0.07729 -2.92577 D39 1.36144 -0.00113 0.00000 -0.10617 -0.10595 1.25549 D40 -0.65392 -0.00155 0.00000 -0.11342 -0.11321 -0.76713 D41 -1.08747 0.00113 0.00000 -0.04533 -0.04376 -1.13123 D42 3.12245 0.00103 0.00000 -0.07332 -0.07242 3.05003 D43 1.10710 0.00060 0.00000 -0.08057 -0.07969 1.02741 D44 -1.14199 0.00067 0.00000 0.09490 0.09535 -1.04664 D45 2.90152 0.00099 0.00000 0.11740 0.11769 3.01921 D46 0.82248 -0.00008 0.00000 0.09071 0.08996 0.91244 D47 2.99204 0.00162 0.00000 0.14963 0.15028 -3.14086 D48 0.75237 0.00194 0.00000 0.17213 0.17263 0.92499 D49 -1.32668 0.00087 0.00000 0.14544 0.14489 -1.18178 D50 0.95792 -0.00053 0.00000 0.09939 0.10002 1.05794 D51 -1.28176 -0.00022 0.00000 0.12189 0.12236 -1.15939 D52 2.92239 -0.00129 0.00000 0.09521 0.09463 3.01702 D53 -0.15602 0.00054 0.00000 0.06467 0.06471 -0.09131 D54 1.89069 0.00113 0.00000 0.09651 0.09685 1.98753 D55 -2.35484 0.00088 0.00000 0.10088 0.10129 -2.25355 D56 2.00785 0.00037 0.00000 0.06180 0.06136 2.06921 D57 -2.22864 0.00096 0.00000 0.09363 0.09350 -2.13514 D58 -0.19098 0.00071 0.00000 0.09800 0.09794 -0.09303 D59 -2.25949 0.00039 0.00000 0.07051 0.07024 -2.18925 D60 -0.21279 0.00098 0.00000 0.10235 0.10238 -0.11041 D61 1.82487 0.00073 0.00000 0.10672 0.10682 1.93170 D62 -0.00947 0.00019 0.00000 0.02155 0.02077 0.01130 D63 3.13575 0.00026 0.00000 0.03002 0.02900 -3.11843 D64 0.04682 -0.00065 0.00000 -0.06166 -0.06101 -0.01420 D65 -3.10239 -0.00017 0.00000 -0.05833 -0.05727 3.12353 D66 0.15320 -0.00110 0.00000 -0.11226 -0.11264 0.04056 D67 1.95423 -0.00087 0.00000 -0.14007 -0.14048 1.81374 D68 -1.76882 -0.00053 0.00000 -0.08693 -0.08768 -1.85650 D69 -1.66047 -0.00073 0.00000 -0.06156 -0.06092 -1.72139 D70 0.14056 -0.00051 0.00000 -0.08937 -0.08876 0.05180 D71 2.70070 -0.00016 0.00000 -0.03623 -0.03596 2.66474 D72 1.98168 -0.00134 0.00000 -0.08943 -0.08921 1.89247 D73 -2.50048 -0.00112 0.00000 -0.11723 -0.11705 -2.61753 D74 0.05965 -0.00077 0.00000 -0.06409 -0.06425 -0.00459 D75 1.89130 0.00001 0.00000 0.03398 0.03175 1.92305 D76 -1.25488 -0.00008 0.00000 0.02325 0.02127 -1.23362 D77 -0.03336 0.00039 0.00000 0.02893 0.02943 -0.00393 D78 3.10364 0.00030 0.00000 0.01820 0.01895 3.12259 D79 -2.70680 -0.00011 0.00000 -0.00062 -0.00043 -2.70723 D80 0.43020 -0.00019 0.00000 -0.01135 -0.01092 0.41929 D81 -2.04993 0.00094 0.00000 0.07107 0.07286 -1.97707 D82 1.10124 0.00035 0.00000 0.06690 0.06815 1.16939 D83 -0.06765 0.00093 0.00000 0.07972 0.07938 0.01173 D84 3.08351 0.00034 0.00000 0.07554 0.07468 -3.12500 D85 2.54663 0.00073 0.00000 0.10901 0.11000 2.65664 D86 -0.58539 0.00014 0.00000 0.10484 0.10530 -0.48009 Item Value Threshold Converged? Maximum Force 0.004782 0.000450 NO RMS Force 0.001136 0.000300 NO Maximum Displacement 0.321002 0.001800 NO RMS Displacement 0.079656 0.001200 NO Predicted change in Energy=-4.073661D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.646151 1.552373 0.052688 2 1 0 -2.743016 1.588665 -0.038787 3 6 0 -0.924331 2.726204 0.281944 4 1 0 -1.446098 3.691689 0.367840 5 6 0 -0.940652 0.402661 -0.267694 6 1 0 -1.483178 -0.481428 -0.642804 7 6 0 0.469290 2.671835 0.176993 8 1 0 1.037756 3.618394 0.175463 9 6 0 0.416751 0.157340 0.299941 10 1 0 1.016079 -0.487101 -0.397748 11 1 0 0.291780 -0.439869 1.246706 12 6 0 1.181847 1.437623 0.614499 13 1 0 1.327158 1.519666 1.728927 14 1 0 2.203928 1.394782 0.154967 15 8 0 -1.516140 2.892257 -2.970952 16 6 0 -0.168824 1.122435 -2.194242 17 6 0 0.517215 2.320570 -1.915932 18 1 0 0.280582 0.140505 -2.359293 19 1 0 1.604342 2.434409 -1.872908 20 6 0 -1.444366 1.487156 -2.860108 21 6 0 -0.339513 3.431165 -2.420081 22 8 0 -2.387415 0.863754 -3.319666 23 8 0 -0.233999 4.646593 -2.455436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101272 0.000000 3 C 1.396947 2.168981 0.000000 4 H 2.171639 2.504007 1.100809 0.000000 5 C 1.386438 2.169682 2.387723 3.387784 0.000000 6 H 2.155601 2.497462 3.384726 4.293912 1.103020 7 C 2.396609 3.396870 1.398624 2.178356 2.708289 8 H 3.389229 4.296503 2.158038 2.492370 3.801503 9 C 2.502561 3.485334 2.897910 3.995802 1.491622 10 H 3.383757 4.309113 3.814774 4.910267 2.153459 11 H 3.024943 3.870069 3.526146 4.567537 2.126536 12 C 2.885544 3.981726 2.491389 3.470987 2.520796 13 H 3.413416 4.438006 2.935762 3.776399 3.221360 14 H 3.854660 4.954533 3.402178 4.317845 3.324355 15 O 3.309772 3.435428 3.310459 3.433879 3.719795 16 C 2.723240 3.389664 3.045383 3.846655 2.196674 17 C 3.024193 3.832554 2.659559 3.309106 2.918979 18 H 3.394602 4.077262 3.887645 4.798915 2.436170 19 H 3.879641 4.793622 3.335074 3.988344 3.630662 20 C 2.920505 3.107515 3.417333 3.908915 2.854901 21 C 3.369235 3.852557 2.853055 3.010798 3.763771 22 O 3.520858 3.378775 4.310560 4.741413 3.408850 23 O 4.225998 4.635330 3.414338 3.217439 4.826648 6 7 8 9 10 6 H 0.000000 7 C 3.798323 0.000000 8 H 4.881926 1.104143 0.000000 9 C 2.215066 2.518047 3.518528 0.000000 10 H 2.511248 3.257020 4.145375 1.123062 0.000000 11 H 2.592768 3.295223 4.263044 1.126339 1.797516 12 C 3.516521 1.490781 2.229188 1.524284 2.180982 13 H 4.186582 2.114694 2.627102 2.174114 2.940515 14 H 4.213235 2.154140 2.510942 2.178597 2.293025 15 O 4.099160 3.728280 4.116987 4.681301 4.945056 16 C 2.589761 2.903546 3.647074 2.737747 2.687377 17 C 3.670643 2.122739 2.515800 3.098347 3.230598 18 H 2.538500 3.588313 4.369670 2.662772 2.186894 19 H 4.421316 2.355166 2.432831 3.364029 3.325263 20 C 2.965344 3.780148 4.462936 3.901035 4.001836 21 C 4.446916 2.824099 2.944278 4.323006 4.613054 22 O 3.129338 4.863799 5.615671 4.632918 4.684676 23 O 5.580563 3.365110 3.097771 5.307445 5.670237 11 12 13 14 15 11 H 0.000000 12 C 2.171837 0.000000 13 H 2.268110 1.126852 0.000000 14 H 2.866033 1.121453 1.806010 0.000000 15 O 5.671003 4.717049 5.661909 5.084556 0.000000 16 C 3.806977 3.132520 4.217465 3.350061 2.356015 17 C 4.203941 2.761234 3.818698 2.826784 2.361022 18 H 3.652422 3.367229 4.439702 3.404993 3.342825 19 H 4.440302 2.712799 3.726500 2.356397 3.339571 20 C 4.857318 4.355725 5.361123 4.733842 1.411294 21 C 5.369242 3.936676 4.862704 4.152929 1.406531 22 O 5.452456 5.342903 6.302108 5.782344 2.235072 23 O 6.313034 4.661181 5.451952 4.830318 2.233235 16 17 18 19 20 16 C 0.000000 17 C 1.408415 0.000000 18 H 1.092426 2.237241 0.000000 19 H 2.229047 1.093918 2.692751 0.000000 20 C 1.484387 2.331061 2.244934 3.341627 0.000000 21 C 2.326020 1.490493 3.349127 2.251998 2.278924 22 O 2.501128 3.539725 2.926365 4.527051 1.220313 23 O 3.534425 2.503153 4.536394 2.934723 3.407462 21 22 23 21 C 0.000000 22 O 3.405107 0.000000 23 O 1.220512 4.437788 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 0.836911 -0.647974 1.456766 2 1 0 0.320648 -1.158829 2.284594 3 6 0 0.847480 0.747534 1.394252 4 1 0 0.337602 1.342383 2.167530 5 6 0 1.294897 -1.355552 0.355951 6 1 0 1.118572 -2.442768 0.296597 7 6 0 1.322237 1.349404 0.224420 8 1 0 1.170058 2.434408 0.087529 9 6 0 2.391371 -0.813078 -0.497514 10 1 0 2.295207 -1.205971 -1.545204 11 1 0 3.366722 -1.214194 -0.101995 12 6 0 2.448079 0.710055 -0.514595 13 1 0 3.401515 1.052200 -0.020944 14 1 0 2.478441 1.079552 -1.572993 15 8 0 -2.159757 0.016828 0.218779 16 6 0 -0.294458 -0.716958 -1.019376 17 6 0 -0.266415 0.691178 -1.020146 18 1 0 0.127787 -1.374947 -1.782366 19 1 0 0.146738 1.317525 -1.816166 20 6 0 -1.487932 -1.135481 -0.242290 21 6 0 -1.455261 1.143209 -0.243046 22 8 0 -1.992461 -2.205981 0.055443 23 8 0 -1.920875 2.231230 0.055388 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2637635 0.8540371 0.6477013 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5072615309 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999421 -0.029456 0.006605 -0.015697 Ang= -3.90 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) = -0.508707066717E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.002276642 0.005561270 0.001504732 2 1 0.000168055 -0.000442529 0.000357605 3 6 0.001309778 0.000016239 -0.000145935 4 1 0.000361749 -0.000122732 0.000312211 5 6 0.003331075 -0.006600192 -0.003347850 6 1 0.000999166 -0.000373768 0.000098646 7 6 -0.005652148 0.003282748 0.000949954 8 1 0.001459010 -0.001987004 0.000991112 9 6 -0.000696840 0.000620425 0.000146387 10 1 -0.000230830 0.000307479 0.000054851 11 1 -0.000398694 0.000566869 -0.000106610 12 6 -0.000530949 0.000721026 -0.001650442 13 1 0.000468156 -0.000589065 -0.000583255 14 1 0.000017189 0.000139428 -0.000236638 15 8 -0.000642677 -0.000452167 -0.000532625 16 6 -0.000384033 -0.002730211 0.003090503 17 6 0.003421712 -0.001150462 -0.001091033 18 1 -0.000082342 0.000136318 0.000525742 19 1 0.000463565 0.000107747 -0.000517461 20 6 -0.000533283 0.001239678 -0.000354166 21 6 -0.000325180 0.001351967 0.000639682 22 8 -0.000524256 -0.000245887 0.000018418 23 8 0.000278419 0.000642824 -0.000123826 ------------------------------------------------------------------- Cartesian Forces: Max 0.006600192 RMS 0.001713764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005790258 RMS 0.000760444 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 --- -0.10000 0.00118 0.00280 0.00552 0.00708 Eigenvalues --- 0.00852 0.01092 0.01493 0.01595 0.01842 Eigenvalues --- 0.01887 0.02245 0.02395 0.02783 0.03034 Eigenvalues --- 0.03164 0.03199 0.03508 0.03640 0.03886 Eigenvalues --- 0.03941 0.04075 0.04157 0.04397 0.04728 Eigenvalues --- 0.05431 0.05878 0.06387 0.06578 0.07384 Eigenvalues --- 0.08515 0.10030 0.10105 0.10704 0.10751 Eigenvalues --- 0.11939 0.12763 0.15428 0.17386 0.21989 Eigenvalues --- 0.23237 0.27040 0.29417 0.30101 0.32473 Eigenvalues --- 0.37090 0.38949 0.39127 0.39901 0.40062 Eigenvalues --- 0.40329 0.40503 0.40772 0.40894 0.41115 Eigenvalues --- 0.43822 0.44280 0.47066 0.50635 0.70899 Eigenvalues --- 0.71773 0.94891 0.96224 Eigenvectors required to have negative eigenvalues: R8 R11 R2 R3 D73 1 -0.62800 -0.58776 -0.13409 0.13103 0.12214 R19 R5 D6 D85 D15 1 0.11870 0.11324 0.10916 -0.10580 -0.10474 RFO step: Lambda0=3.234476765D-05 Lambda=-2.42398230D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.06104919 RMS(Int)= 0.00181565 Iteration 2 RMS(Cart)= 0.00272927 RMS(Int)= 0.00069425 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00069425 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08110 -0.00021 0.00000 -0.00077 -0.00077 2.08033 R2 2.63985 0.00034 0.00000 -0.00102 -0.00244 2.63740 R3 2.61999 0.00579 0.00000 0.01627 0.01579 2.63577 R4 2.08023 -0.00025 0.00000 -0.00018 -0.00018 2.08004 R5 2.64302 -0.00138 0.00000 -0.01840 -0.01927 2.62375 R6 2.08441 -0.00023 0.00000 -0.00084 -0.00084 2.08356 R7 2.81876 -0.00216 0.00000 -0.00010 0.00035 2.81910 R8 4.15111 -0.00213 0.00000 -0.15416 -0.15387 3.99724 R9 2.08653 -0.00095 0.00000 -0.00262 -0.00262 2.08390 R10 2.81717 -0.00051 0.00000 0.00556 0.00588 2.82305 R11 4.01139 0.00079 0.00000 0.18198 0.18197 4.19336 R12 2.12228 -0.00033 0.00000 0.00017 0.00017 2.12245 R13 2.12847 -0.00035 0.00000 0.00046 0.00046 2.12893 R14 2.88048 -0.00039 0.00000 0.00424 0.00520 2.88568 R15 2.12944 -0.00056 0.00000 -0.00125 -0.00125 2.12819 R16 2.11924 0.00011 0.00000 0.00235 0.00235 2.12158 R17 2.66696 0.00038 0.00000 -0.00735 -0.00710 2.65985 R18 2.65796 0.00099 0.00000 0.01136 0.01145 2.66941 R19 2.66152 0.00136 0.00000 -0.00612 -0.00586 2.65565 R20 2.06439 -0.00024 0.00000 -0.00008 -0.00008 2.06430 R21 2.80509 0.00147 0.00000 0.01463 0.01469 2.81978 R22 2.06720 0.00045 0.00000 -0.00281 -0.00281 2.06439 R23 2.81662 0.00122 0.00000 -0.00337 -0.00355 2.81308 R24 2.30606 0.00052 0.00000 0.00068 0.00068 2.30673 R25 2.30643 0.00067 0.00000 -0.00029 -0.00029 2.30614 A1 2.09507 0.00047 0.00000 0.00041 0.00021 2.09528 A2 2.11175 -0.00019 0.00000 -0.00571 -0.00579 2.10596 A3 2.06213 -0.00026 0.00000 0.00543 0.00561 2.06774 A4 2.10004 0.00034 0.00000 -0.00069 -0.00074 2.09929 A5 2.05996 -0.00006 0.00000 0.00216 0.00195 2.06191 A6 2.10859 -0.00024 0.00000 -0.00246 -0.00233 2.10625 A7 2.08629 0.00078 0.00000 0.00402 0.00315 2.08944 A8 2.10774 -0.00087 0.00000 -0.01287 -0.01279 2.09496 A9 1.68076 0.00051 0.00000 0.01278 0.01374 1.69449 A10 2.03218 0.00015 0.00000 0.00282 0.00351 2.03569 A11 1.70842 0.00017 0.00000 -0.01249 -0.01183 1.69659 A12 1.63875 -0.00090 0.00000 0.01591 0.01426 1.65301 A13 2.07121 0.00065 0.00000 0.03378 0.03269 2.10390 A14 2.07879 0.00030 0.00000 0.01507 0.01521 2.09400 A15 1.67389 0.00168 0.00000 0.02323 0.02355 1.69744 A16 2.05337 -0.00096 0.00000 -0.03475 -0.03441 2.01896 A17 1.70003 0.00056 0.00000 0.01973 0.01845 1.71848 A18 1.71284 -0.00220 0.00000 -0.07570 -0.07700 1.63584 A19 1.92154 -0.00042 0.00000 0.00197 0.00227 1.92381 A20 1.88190 0.00013 0.00000 -0.00521 -0.00482 1.87708 A21 1.97922 0.00012 0.00000 0.00178 0.00064 1.97987 A22 1.85162 0.00023 0.00000 0.00205 0.00188 1.85351 A23 1.92017 0.00020 0.00000 -0.00126 -0.00094 1.91923 A24 1.90453 -0.00024 0.00000 0.00062 0.00096 1.90549 A25 1.97675 0.00110 0.00000 0.00482 0.00354 1.98029 A26 1.86669 -0.00010 0.00000 0.00752 0.00782 1.87452 A27 1.92516 -0.00030 0.00000 -0.00828 -0.00781 1.91735 A28 1.90707 -0.00063 0.00000 -0.00068 -0.00036 1.90671 A29 1.91858 -0.00021 0.00000 -0.00004 0.00034 1.91892 A30 1.86555 0.00007 0.00000 -0.00357 -0.00375 1.86180 A31 1.88406 0.00036 0.00000 -0.00109 -0.00097 1.88309 A32 1.85104 0.00083 0.00000 0.07338 0.07240 1.92343 A33 1.55332 -0.00089 0.00000 -0.09008 -0.08973 1.46360 A34 1.74365 0.00039 0.00000 0.02125 0.02084 1.76449 A35 2.20697 0.00004 0.00000 0.01460 0.01505 2.22202 A36 1.87359 -0.00069 0.00000 -0.00460 -0.00497 1.86862 A37 2.10201 0.00058 0.00000 -0.00800 -0.00810 2.09392 A38 1.90139 -0.00063 0.00000 -0.06834 -0.06906 1.83233 A39 1.53723 0.00094 0.00000 0.01949 0.01980 1.55702 A40 1.76931 -0.00069 0.00000 0.00209 0.00208 1.77139 A41 2.18999 -0.00020 0.00000 0.00544 0.00400 2.19399 A42 1.86194 0.00051 0.00000 0.00618 0.00665 1.86860 A43 2.10248 -0.00020 0.00000 0.01304 0.01275 2.11523 A44 1.90029 0.00031 0.00000 0.00159 0.00164 1.90193 A45 2.02610 -0.00017 0.00000 0.00590 0.00588 2.03198 A46 2.35672 -0.00014 0.00000 -0.00750 -0.00753 2.34919 A47 1.90480 -0.00048 0.00000 -0.00222 -0.00254 1.90225 A48 2.02921 0.00042 0.00000 0.00016 0.00031 2.02952 A49 2.34917 0.00006 0.00000 0.00205 0.00221 2.35138 D1 -0.00460 0.00009 0.00000 -0.00929 -0.00937 -0.01397 D2 -2.96489 -0.00015 0.00000 -0.00296 -0.00232 -2.96721 D3 2.95833 0.00020 0.00000 -0.00906 -0.00977 2.94855 D4 -0.00196 -0.00005 0.00000 -0.00273 -0.00272 -0.00468 D5 0.02574 0.00008 0.00000 -0.00962 -0.00968 0.01606 D6 -2.74707 -0.00015 0.00000 0.00855 0.00806 -2.73901 D7 1.81958 0.00077 0.00000 -0.01558 -0.01446 1.80513 D8 -2.93540 -0.00010 0.00000 -0.01052 -0.00993 -2.94533 D9 0.57497 -0.00032 0.00000 0.00764 0.00781 0.58279 D10 -1.14156 0.00060 0.00000 -0.01648 -0.01470 -1.15626 D11 2.95269 0.00090 0.00000 0.00035 -0.00087 2.95182 D12 -0.61691 0.00062 0.00000 0.02765 0.02753 -0.58938 D13 1.17620 -0.00087 0.00000 -0.04346 -0.04514 1.13106 D14 -0.00667 0.00059 0.00000 0.00651 0.00604 -0.00063 D15 2.70692 0.00031 0.00000 0.03381 0.03443 2.74135 D16 -1.78315 -0.00118 0.00000 -0.03730 -0.03824 -1.82139 D17 -2.66008 0.00032 0.00000 -0.04026 -0.04008 -2.70016 D18 1.61042 0.00019 0.00000 -0.04084 -0.04083 1.56960 D19 -0.50031 0.00034 0.00000 -0.03911 -0.03910 -0.53941 D20 0.83936 -0.00004 0.00000 -0.02300 -0.02294 0.81642 D21 -1.17332 -0.00016 0.00000 -0.02359 -0.02368 -1.19701 D22 2.99913 -0.00002 0.00000 -0.02186 -0.02195 2.97717 D23 -0.91995 0.00021 0.00000 -0.01763 -0.01760 -0.93756 D24 -2.93264 0.00009 0.00000 -0.01821 -0.01835 -2.95099 D25 1.23981 0.00023 0.00000 -0.01648 -0.01662 1.22319 D26 0.97806 -0.00053 0.00000 0.05049 0.05343 1.03149 D27 -3.07409 -0.00063 0.00000 0.04914 0.04929 -3.02480 D28 -0.96663 -0.00018 0.00000 0.02540 0.02579 -0.94084 D29 3.09101 0.00042 0.00000 0.05490 0.05721 -3.13496 D30 -0.96114 0.00032 0.00000 0.05354 0.05308 -0.90806 D31 1.14633 0.00077 0.00000 0.02980 0.02957 1.17590 D32 -1.14349 0.00043 0.00000 0.05896 0.06166 -1.08183 D33 1.08755 0.00033 0.00000 0.05761 0.05752 1.14507 D34 -3.08818 0.00078 0.00000 0.03387 0.03402 -3.05415 D35 0.63950 -0.00004 0.00000 -0.05961 -0.05972 0.57978 D36 -1.46243 0.00015 0.00000 -0.06677 -0.06680 -1.52923 D37 2.79814 0.00027 0.00000 -0.06246 -0.06265 2.73549 D38 -2.92577 0.00007 0.00000 -0.01608 -0.01698 -2.94275 D39 1.25549 0.00026 0.00000 -0.02325 -0.02406 1.23142 D40 -0.76713 0.00038 0.00000 -0.01893 -0.01991 -0.78704 D41 -1.13123 -0.00078 0.00000 -0.04557 -0.04453 -1.17576 D42 3.05003 -0.00060 0.00000 -0.05274 -0.05162 2.99841 D43 1.02741 -0.00047 0.00000 -0.04842 -0.04746 0.97995 D44 -1.04664 0.00019 0.00000 0.08049 0.07879 -0.96785 D45 3.01921 0.00016 0.00000 0.08157 0.08114 3.10035 D46 0.91244 0.00021 0.00000 0.06389 0.06348 0.97592 D47 -3.14086 -0.00094 0.00000 0.03709 0.03547 -3.10539 D48 0.92499 -0.00097 0.00000 0.03816 0.03782 0.96281 D49 -1.18178 -0.00092 0.00000 0.02048 0.02016 -1.16162 D50 1.05794 0.00043 0.00000 0.08581 0.08375 1.14168 D51 -1.15939 0.00040 0.00000 0.08688 0.08610 -1.07330 D52 3.01702 0.00045 0.00000 0.06920 0.06844 3.08545 D53 -0.09131 0.00049 0.00000 0.06681 0.06697 -0.02434 D54 1.98753 0.00064 0.00000 0.07892 0.07890 2.06643 D55 -2.25355 0.00023 0.00000 0.07417 0.07436 -2.17919 D56 2.06921 0.00018 0.00000 0.06971 0.06969 2.13890 D57 -2.13514 0.00032 0.00000 0.08182 0.08163 -2.05351 D58 -0.09303 -0.00008 0.00000 0.07708 0.07708 -0.01595 D59 -2.18925 0.00043 0.00000 0.07183 0.07199 -2.11726 D60 -0.11041 0.00057 0.00000 0.08394 0.08392 -0.02648 D61 1.93170 0.00017 0.00000 0.07919 0.07938 2.01107 D62 0.01130 0.00003 0.00000 0.00781 0.00769 0.01899 D63 -3.11843 0.00002 0.00000 0.00828 0.00807 -3.11036 D64 -0.01420 0.00016 0.00000 -0.00939 -0.00925 -0.02345 D65 3.12353 0.00008 0.00000 -0.01296 -0.01280 3.11073 D66 0.04056 -0.00103 0.00000 -0.07875 -0.07884 -0.03829 D67 1.81374 -0.00038 0.00000 -0.10477 -0.10551 1.70824 D68 -1.85650 -0.00020 0.00000 -0.05445 -0.05509 -1.91160 D69 -1.72139 -0.00054 0.00000 -0.02574 -0.02526 -1.74665 D70 0.05180 0.00010 0.00000 -0.05176 -0.05193 -0.00013 D71 2.66474 0.00029 0.00000 -0.00143 -0.00151 2.66323 D72 1.89247 -0.00053 0.00000 -0.02683 -0.02628 1.86619 D73 -2.61753 0.00012 0.00000 -0.05285 -0.05294 -2.67048 D74 -0.00459 0.00030 0.00000 -0.00253 -0.00253 -0.00712 D75 1.92305 0.00063 0.00000 0.08391 0.08338 2.00642 D76 -1.23362 0.00065 0.00000 0.08347 0.08305 -1.15056 D77 -0.00393 -0.00022 0.00000 -0.00318 -0.00313 -0.00706 D78 3.12259 -0.00020 0.00000 -0.00362 -0.00345 3.11913 D79 -2.70723 -0.00006 0.00000 -0.01144 -0.01148 -2.71871 D80 0.41929 -0.00004 0.00000 -0.01188 -0.01180 0.40749 D81 -1.97707 0.00051 0.00000 0.07968 0.08011 -1.89696 D82 1.16939 0.00061 0.00000 0.08419 0.08459 1.25398 D83 0.01173 -0.00030 0.00000 0.00742 0.00733 0.01906 D84 -3.12500 -0.00019 0.00000 0.01193 0.01182 -3.11318 D85 2.65664 -0.00014 0.00000 0.05206 0.05191 2.70854 D86 -0.48009 -0.00004 0.00000 0.05656 0.05639 -0.42370 Item Value Threshold Converged? Maximum Force 0.005790 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.279510 0.001800 NO RMS Displacement 0.061345 0.001200 NO Predicted change in Energy=-1.503173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659240 1.518997 0.054388 2 1 0 -2.755692 1.526965 -0.043748 3 6 0 -0.973565 2.703026 0.329661 4 1 0 -1.523204 3.650660 0.436679 5 6 0 -0.921151 0.391149 -0.304255 6 1 0 -1.438836 -0.496336 -0.704310 7 6 0 0.411749 2.694111 0.237166 8 1 0 0.981636 3.637657 0.269066 9 6 0 0.433519 0.168680 0.279577 10 1 0 1.052870 -0.467923 -0.407891 11 1 0 0.301657 -0.427534 1.226324 12 6 0 1.176273 1.463477 0.601539 13 1 0 1.380353 1.509049 1.708147 14 1 0 2.175252 1.469492 0.089242 15 8 0 -1.477771 2.921156 -2.998020 16 6 0 -0.196097 1.129517 -2.149083 17 6 0 0.544558 2.306003 -1.943622 18 1 0 0.191700 0.115302 -2.268585 19 1 0 1.632838 2.370209 -1.873464 20 6 0 -1.468747 1.524912 -2.820331 21 6 0 -0.260220 3.430609 -2.494592 22 8 0 -2.442830 0.918089 -3.236223 23 8 0 -0.092008 4.634415 -2.603346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100864 0.000000 3 C 1.395653 2.167609 0.000000 4 H 2.169940 2.501983 1.100712 0.000000 5 C 1.394791 2.173358 2.397785 3.396449 0.000000 6 H 2.164663 2.502838 3.394331 4.301923 1.102574 7 C 2.388158 3.387304 1.388428 2.167680 2.715399 8 H 3.392497 4.303545 2.167953 2.510476 3.806457 9 C 2.500741 3.481458 2.899189 3.997202 1.491805 10 H 3.393685 4.314780 3.834754 4.930739 2.155343 11 H 3.001256 3.844546 3.497227 4.537105 2.123246 12 C 2.888355 3.985070 2.496438 3.478236 2.523795 13 H 3.460368 4.491807 2.977706 3.825412 3.255209 14 H 3.834969 4.933072 3.390347 4.307758 3.302328 15 O 3.363952 3.507788 3.372724 3.511609 3.737263 16 C 2.673531 3.337953 3.037196 3.847537 2.115250 17 C 3.077035 3.886910 2.762271 3.427765 2.915903 18 H 3.285201 3.953456 3.847732 4.770546 2.274450 19 H 3.908830 4.828884 3.428975 4.115448 3.591930 20 C 2.881030 3.060334 3.399354 3.889715 2.813525 21 C 3.479772 3.982195 3.002440 3.199359 3.804304 22 O 3.435582 3.265043 4.249737 4.669353 3.345087 23 O 4.384700 4.827318 3.620765 3.501121 4.896796 6 7 8 9 10 6 H 0.000000 7 C 3.806572 0.000000 8 H 4.888358 1.102755 0.000000 9 C 2.217204 2.525880 3.512028 0.000000 10 H 2.509437 3.290227 4.161626 1.123153 0.000000 11 H 2.600268 3.276465 4.231370 1.126583 1.799058 12 C 3.519220 1.493895 2.208048 1.527037 2.182770 13 H 4.217742 2.122817 2.600173 2.175752 2.914323 14 H 4.189968 2.152095 2.481531 2.182194 2.293568 15 O 4.116051 3.753434 4.151616 4.687408 4.959715 16 C 2.505029 2.917467 3.677672 2.686636 2.672730 17 C 3.650048 2.219031 2.619223 3.085950 3.211155 18 H 2.340877 3.602425 4.412557 2.560167 2.131654 19 H 4.361099 2.459823 2.573116 3.304645 3.246423 20 C 2.926411 3.775126 4.473527 3.881676 4.018683 21 C 4.473829 2.908001 3.036920 4.337910 4.612709 22 O 3.069069 4.833974 5.604469 4.603895 4.705360 23 O 5.634260 3.476645 3.224436 5.341368 5.671387 11 12 13 14 15 11 H 0.000000 12 C 2.175140 0.000000 13 H 2.268500 1.126191 0.000000 14 H 2.898623 1.122694 1.803963 0.000000 15 O 5.676722 4.703786 5.684271 4.998309 0.000000 16 C 3.750405 3.092062 4.184192 3.278563 2.360795 17 C 4.192825 2.754407 3.830027 2.737051 2.362199 18 H 3.538524 3.320328 4.378336 3.365658 3.345449 19 H 4.382704 2.675118 3.692328 2.226594 3.353216 20 C 4.829264 4.325402 5.350209 4.663412 1.407534 21 C 5.389452 3.939435 4.903763 4.056316 1.412591 22 O 5.408995 5.303185 6.277958 5.717468 2.236148 23 O 6.359612 4.683446 5.524919 4.733628 2.238608 16 17 18 19 20 16 C 0.000000 17 C 1.405312 0.000000 18 H 1.092382 2.242606 0.000000 19 H 2.227170 1.092428 2.705108 0.000000 20 C 1.492163 2.330690 2.246888 3.351256 0.000000 21 C 2.327770 1.488615 3.353591 2.256971 2.279983 22 O 2.504872 3.538588 2.919167 4.536170 1.220671 23 O 3.535746 2.502390 4.540368 2.938443 3.407566 21 22 23 21 C 0.000000 22 O 3.409774 0.000000 23 O 1.220357 4.442745 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 0.898205 -0.749972 1.404919 2 1 0 0.419953 -1.352932 2.192077 3 6 0 0.881943 0.643296 1.484849 4 1 0 0.380609 1.145127 2.326512 5 6 0 1.331611 -1.342979 0.219194 6 1 0 1.180509 -2.423713 0.061542 7 6 0 1.304734 1.367618 0.378351 8 1 0 1.143471 2.457301 0.326829 9 6 0 2.397572 -0.690822 -0.595607 10 1 0 2.309374 -1.002172 -1.671133 11 1 0 3.389574 -1.084459 -0.234816 12 6 0 2.394759 0.832689 -0.491947 13 1 0 3.374053 1.176857 -0.055097 14 1 0 2.321960 1.286138 -1.516411 15 8 0 -2.171272 -0.040325 0.225559 16 6 0 -0.257688 -0.671510 -1.004546 17 6 0 -0.309476 0.732847 -1.005662 18 1 0 0.202885 -1.317731 -1.755259 19 1 0 0.112462 1.385806 -1.773133 20 6 0 -1.439207 -1.152625 -0.230535 21 6 0 -1.525852 1.125679 -0.242715 22 8 0 -1.883736 -2.251722 0.060012 23 8 0 -2.056799 2.187604 0.039565 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2557465 0.8468480 0.6449428 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 467.8027857681 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999611 -0.021883 -0.004648 -0.016633 Ang= -3.19 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) = -0.501123019908E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-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 -0.001564110 -0.004706151 -0.001041381 2 1 -0.000124409 -0.000477327 0.000200341 3 6 0.002549905 0.003548800 -0.001998881 4 1 -0.000241252 -0.000089036 0.000640109 5 6 -0.002634948 0.002632200 0.005374908 6 1 -0.000310123 -0.000870681 0.001593937 7 6 0.004457781 -0.001345622 0.002313374 8 1 -0.000815711 -0.000304298 -0.001200302 9 6 0.000637634 0.001318615 0.002822164 10 1 -0.000062600 0.000349106 0.000536050 11 1 0.000092856 0.000693089 -0.000160291 12 6 -0.002847337 -0.000025224 -0.002918460 13 1 -0.000180852 -0.000215772 -0.000505458 14 1 -0.000276322 -0.000360360 0.000445356 15 8 0.001932686 0.000412590 0.000254284 16 6 -0.001257774 -0.000125284 -0.004951395 17 6 -0.001523783 -0.001720848 0.000285720 18 1 0.003394881 0.000022849 -0.005364637 19 1 -0.000817907 0.001552346 0.001810261 20 6 0.000241760 0.001131315 -0.000460191 21 6 -0.000236697 -0.001018839 0.002143589 22 8 0.000234717 0.000289340 0.000302392 23 8 -0.000648396 -0.000690809 -0.000121486 ------------------------------------------------------------------- Cartesian Forces: Max 0.005374908 RMS 0.001879765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008097937 RMS 0.001166203 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 --- -0.09942 -0.00262 0.00290 0.00707 0.00786 Eigenvalues --- 0.01056 0.01123 0.01524 0.01638 0.01843 Eigenvalues --- 0.02157 0.02376 0.02515 0.02889 0.03130 Eigenvalues --- 0.03179 0.03423 0.03586 0.03856 0.03910 Eigenvalues --- 0.03922 0.04069 0.04331 0.04403 0.04933 Eigenvalues --- 0.05540 0.05947 0.06408 0.06564 0.07397 Eigenvalues --- 0.08489 0.10018 0.10084 0.10713 0.10745 Eigenvalues --- 0.11918 0.12751 0.15433 0.17263 0.21969 Eigenvalues --- 0.23193 0.26923 0.29399 0.30048 0.32454 Eigenvalues --- 0.37172 0.38961 0.39110 0.39899 0.40062 Eigenvalues --- 0.40329 0.40502 0.40797 0.40896 0.41135 Eigenvalues --- 0.43849 0.44263 0.47066 0.50577 0.70765 Eigenvalues --- 0.71649 0.94892 0.96232 Eigenvectors required to have negative eigenvalues: R11 R8 R2 D73 R3 1 0.61061 0.60151 0.13140 -0.12898 -0.12733 R19 R5 D85 D15 D6 1 -0.12044 -0.11753 0.11211 0.11062 -0.10743 RFO step: Lambda0=1.614221408D-04 Lambda=-5.30884984D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.08270795 RMS(Int)= 0.00289743 Iteration 2 RMS(Cart)= 0.00374670 RMS(Int)= 0.00104186 Iteration 3 RMS(Cart)= 0.00000724 RMS(Int)= 0.00104185 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08033 0.00010 0.00000 -0.00043 -0.00043 2.07990 R2 2.63740 0.00312 0.00000 0.00496 0.00614 2.64354 R3 2.63577 -0.00248 0.00000 0.00788 0.00824 2.64401 R4 2.08004 0.00011 0.00000 0.00016 0.00016 2.08020 R5 2.62375 -0.00044 0.00000 0.00445 0.00519 2.62894 R6 2.08356 0.00027 0.00000 0.00057 0.00057 2.08413 R7 2.81910 0.00034 0.00000 -0.00533 -0.00591 2.81320 R8 3.99724 0.00810 0.00000 0.11778 0.11837 4.11562 R9 2.08390 -0.00072 0.00000 -0.00065 -0.00065 2.08325 R10 2.82305 -0.00250 0.00000 -0.02333 -0.02479 2.79826 R11 4.19336 -0.00191 0.00000 -0.15168 -0.15139 4.04197 R12 2.12245 -0.00056 0.00000 -0.00160 -0.00160 2.12085 R13 2.12893 -0.00051 0.00000 -0.00063 -0.00063 2.12831 R14 2.88568 -0.00222 0.00000 -0.01128 -0.01382 2.87186 R15 2.12819 -0.00054 0.00000 -0.00239 -0.00239 2.12580 R16 2.12158 -0.00045 0.00000 0.00168 0.00168 2.12326 R17 2.65985 -0.00031 0.00000 0.00565 0.00605 2.66590 R18 2.66941 -0.00141 0.00000 -0.00654 -0.00696 2.66245 R19 2.65565 -0.00048 0.00000 0.00493 0.00621 2.66187 R20 2.06430 0.00177 0.00000 0.00430 0.00430 2.06860 R21 2.81978 -0.00066 0.00000 -0.00388 -0.00322 2.81656 R22 2.06439 -0.00061 0.00000 -0.00017 -0.00017 2.06422 R23 2.81308 -0.00176 0.00000 -0.00951 -0.01016 2.80292 R24 2.30673 -0.00043 0.00000 -0.00110 -0.00110 2.30563 R25 2.30614 -0.00076 0.00000 -0.00027 -0.00027 2.30587 A1 2.09528 0.00075 0.00000 0.00913 0.00984 2.10512 A2 2.10596 -0.00012 0.00000 0.00193 0.00254 2.10850 A3 2.06774 -0.00058 0.00000 -0.00708 -0.00869 2.05904 A4 2.09929 -0.00012 0.00000 0.00318 0.00368 2.10297 A5 2.06191 -0.00009 0.00000 -0.00345 -0.00460 2.05730 A6 2.10625 0.00031 0.00000 0.00221 0.00280 2.10905 A7 2.08944 -0.00027 0.00000 0.00679 0.00758 2.09703 A8 2.09496 -0.00028 0.00000 -0.00829 -0.00776 2.08720 A9 1.69449 -0.00031 0.00000 -0.00896 -0.01058 1.68392 A10 2.03569 0.00022 0.00000 -0.00534 -0.00674 2.02895 A11 1.69659 0.00073 0.00000 0.00949 0.01051 1.70710 A12 1.65301 0.00046 0.00000 0.01793 0.01838 1.67139 A13 2.10390 -0.00035 0.00000 -0.00020 0.00012 2.10401 A14 2.09400 -0.00031 0.00000 0.01916 0.02001 2.11401 A15 1.69744 -0.00065 0.00000 0.04321 0.04207 1.73951 A16 2.01896 0.00082 0.00000 -0.01596 -0.01706 2.00190 A17 1.71848 -0.00067 0.00000 0.00095 0.00139 1.71987 A18 1.63584 0.00094 0.00000 -0.05458 -0.05474 1.58110 A19 1.92381 0.00009 0.00000 0.00036 0.00068 1.92449 A20 1.87708 0.00005 0.00000 -0.01137 -0.01111 1.86597 A21 1.97987 0.00033 0.00000 0.00706 0.00616 1.98602 A22 1.85351 0.00013 0.00000 0.00940 0.00926 1.86277 A23 1.91923 -0.00049 0.00000 -0.00511 -0.00562 1.91361 A24 1.90549 -0.00011 0.00000 -0.00023 0.00086 1.90635 A25 1.98029 0.00093 0.00000 -0.00245 -0.00409 1.97619 A26 1.87452 -0.00035 0.00000 0.01521 0.01564 1.89015 A27 1.91735 0.00014 0.00000 -0.00305 -0.00256 1.91479 A28 1.90671 -0.00052 0.00000 0.00525 0.00643 1.91313 A29 1.91892 -0.00036 0.00000 -0.00786 -0.00816 1.91077 A30 1.86180 0.00010 0.00000 -0.00679 -0.00701 1.85479 A31 1.88309 0.00041 0.00000 -0.00027 -0.00026 1.88283 A32 1.92343 -0.00320 0.00000 -0.09036 -0.09092 1.83252 A33 1.46360 0.00385 0.00000 0.11008 0.10936 1.57296 A34 1.76449 0.00020 0.00000 -0.00125 -0.00254 1.76195 A35 2.22202 -0.00148 0.00000 -0.02798 -0.02396 2.19806 A36 1.86862 0.00043 0.00000 -0.00662 -0.00936 1.85926 A37 2.09392 0.00056 0.00000 0.02427 0.02258 2.11649 A38 1.83233 0.00281 0.00000 0.08316 0.08192 1.91425 A39 1.55702 -0.00166 0.00000 -0.00487 -0.00584 1.55119 A40 1.77139 -0.00134 0.00000 -0.10911 -0.10861 1.66278 A41 2.19399 0.00033 0.00000 0.01004 0.01016 2.20415 A42 1.86860 -0.00026 0.00000 0.00563 0.00730 1.87590 A43 2.11523 0.00007 0.00000 -0.00401 -0.00622 2.10901 A44 1.90193 -0.00089 0.00000 0.00148 0.00243 1.90436 A45 2.03198 0.00038 0.00000 -0.00700 -0.00757 2.02441 A46 2.34919 0.00052 0.00000 0.00578 0.00521 2.35440 A47 1.90225 0.00032 0.00000 -0.00058 -0.00157 1.90068 A48 2.02952 -0.00083 0.00000 -0.00391 -0.00342 2.02611 A49 2.35138 0.00050 0.00000 0.00446 0.00494 2.35632 D1 -0.01397 0.00012 0.00000 0.01531 0.01508 0.00111 D2 -2.96721 -0.00055 0.00000 0.00357 0.00333 -2.96388 D3 2.94855 0.00044 0.00000 0.04031 0.04003 2.98858 D4 -0.00468 -0.00023 0.00000 0.02856 0.02828 0.02360 D5 0.01606 -0.00046 0.00000 0.00009 -0.00023 0.01583 D6 -2.73901 0.00043 0.00000 0.02131 0.02104 -2.71797 D7 1.80513 0.00015 0.00000 0.00752 0.00756 1.81269 D8 -2.94533 -0.00088 0.00000 -0.02583 -0.02601 -2.97133 D9 0.58279 0.00002 0.00000 -0.00461 -0.00474 0.57805 D10 -1.15626 -0.00027 0.00000 -0.01840 -0.01822 -1.17448 D11 2.95182 -0.00023 0.00000 -0.00365 -0.00373 2.94810 D12 -0.58938 0.00044 0.00000 0.00148 0.00149 -0.58790 D13 1.13106 0.00109 0.00000 -0.03245 -0.03285 1.09821 D14 -0.00063 -0.00086 0.00000 -0.01555 -0.01561 -0.01624 D15 2.74135 -0.00019 0.00000 -0.01042 -0.01040 2.73095 D16 -1.82139 0.00046 0.00000 -0.04435 -0.04474 -1.86613 D17 -2.70016 -0.00035 0.00000 -0.06251 -0.06201 -2.76217 D18 1.56960 -0.00057 0.00000 -0.06751 -0.06716 1.50243 D19 -0.53941 -0.00068 0.00000 -0.06376 -0.06436 -0.60377 D20 0.81642 0.00062 0.00000 -0.04456 -0.04466 0.77177 D21 -1.19701 0.00040 0.00000 -0.04957 -0.04981 -1.24681 D22 2.97717 0.00029 0.00000 -0.04582 -0.04700 2.93017 D23 -0.93756 -0.00049 0.00000 -0.06379 -0.06492 -1.00248 D24 -2.95099 -0.00071 0.00000 -0.06879 -0.07007 -3.02106 D25 1.22319 -0.00082 0.00000 -0.06504 -0.06727 1.15592 D26 1.03149 0.00057 0.00000 0.07664 0.07528 1.10677 D27 -3.02480 -0.00003 0.00000 0.07522 0.07297 -2.95183 D28 -0.94084 0.00117 0.00000 0.11808 0.11730 -0.82354 D29 -3.13496 0.00039 0.00000 0.08376 0.08301 -3.05194 D30 -0.90806 -0.00021 0.00000 0.08234 0.08071 -0.82735 D31 1.17590 0.00099 0.00000 0.12520 0.12504 1.30094 D32 -1.08183 0.00081 0.00000 0.08315 0.08154 -1.00029 D33 1.14507 0.00022 0.00000 0.08174 0.07923 1.22431 D34 -3.05415 0.00142 0.00000 0.12460 0.12357 -2.93059 D35 0.57978 -0.00050 0.00000 -0.06524 -0.06474 0.51503 D36 -1.52923 -0.00018 0.00000 -0.08084 -0.08121 -1.61044 D37 2.73549 -0.00019 0.00000 -0.07959 -0.08017 2.65531 D38 -2.94275 -0.00010 0.00000 -0.05736 -0.05662 -2.99938 D39 1.23142 0.00021 0.00000 -0.07296 -0.07308 1.15834 D40 -0.78704 0.00020 0.00000 -0.07171 -0.07205 -0.85910 D41 -1.17576 -0.00025 0.00000 -0.08633 -0.08379 -1.25955 D42 2.99841 0.00006 0.00000 -0.10193 -0.10025 2.89817 D43 0.97995 0.00006 0.00000 -0.10068 -0.09922 0.88073 D44 -0.96785 -0.00061 0.00000 0.07919 0.08290 -0.88495 D45 3.10035 -0.00093 0.00000 0.05493 0.05622 -3.12662 D46 0.97592 -0.00047 0.00000 0.07211 0.07110 1.04702 D47 -3.10539 0.00009 0.00000 0.06804 0.07088 -3.03451 D48 0.96281 -0.00024 0.00000 0.04378 0.04420 1.00701 D49 -1.16162 0.00022 0.00000 0.06097 0.05908 -1.10255 D50 1.14168 -0.00084 0.00000 0.09507 0.09819 1.23988 D51 -1.07330 -0.00117 0.00000 0.07081 0.07151 -1.00179 D52 3.08545 -0.00071 0.00000 0.08800 0.08639 -3.11134 D53 -0.02434 0.00042 0.00000 0.09176 0.09182 0.06747 D54 2.06643 0.00022 0.00000 0.11316 0.11359 2.18002 D55 -2.17919 -0.00017 0.00000 0.10349 0.10416 -2.07504 D56 2.13890 0.00040 0.00000 0.09347 0.09287 2.23177 D57 -2.05351 0.00020 0.00000 0.11486 0.11464 -1.93887 D58 -0.01595 -0.00019 0.00000 0.10519 0.10521 0.08926 D59 -2.11726 0.00022 0.00000 0.10177 0.10133 -2.01593 D60 -0.02648 0.00002 0.00000 0.12316 0.12310 0.09662 D61 2.01107 -0.00037 0.00000 0.11349 0.11367 2.12474 D62 0.01899 -0.00017 0.00000 -0.01333 -0.01373 0.00526 D63 -3.11036 -0.00052 0.00000 -0.03128 -0.03178 3.14104 D64 -0.02345 0.00011 0.00000 -0.01422 -0.01387 -0.03732 D65 3.11073 -0.00035 0.00000 -0.01845 -0.01801 3.09272 D66 -0.03829 0.00046 0.00000 -0.08416 -0.08516 -0.12344 D67 1.70824 0.00063 0.00000 -0.02179 -0.02185 1.68638 D68 -1.91160 0.00091 0.00000 0.00133 0.00076 -1.91083 D69 -1.74665 -0.00138 0.00000 -0.14472 -0.14583 -1.89248 D70 -0.00013 -0.00121 0.00000 -0.08236 -0.08253 -0.08266 D71 2.66323 -0.00093 0.00000 -0.05923 -0.05992 2.60331 D72 1.86619 -0.00054 0.00000 -0.12977 -0.13018 1.73600 D73 -2.67048 -0.00037 0.00000 -0.06740 -0.06688 -2.73736 D74 -0.00712 -0.00009 0.00000 -0.04428 -0.04427 -0.05139 D75 2.00642 -0.00313 0.00000 -0.06582 -0.06676 1.93966 D76 -1.15056 -0.00271 0.00000 -0.04339 -0.04400 -1.19456 D77 -0.00706 0.00017 0.00000 0.03716 0.03716 0.03010 D78 3.11913 0.00059 0.00000 0.05959 0.05993 -3.10412 D79 -2.71871 0.00159 0.00000 0.06681 0.06635 -2.65235 D80 0.40749 0.00202 0.00000 0.08925 0.08912 0.49661 D81 -1.89696 -0.00248 0.00000 -0.01165 -0.01081 -1.90777 D82 1.25398 -0.00189 0.00000 -0.00625 -0.00549 1.24849 D83 0.01906 -0.00001 0.00000 0.03775 0.03765 0.05671 D84 -3.11318 0.00057 0.00000 0.04314 0.04297 -3.07021 D85 2.70854 0.00035 0.00000 0.06410 0.06393 2.77247 D86 -0.42370 0.00093 0.00000 0.06949 0.06925 -0.35445 Item Value Threshold Converged? Maximum Force 0.008098 0.000450 NO RMS Force 0.001166 0.000300 NO Maximum Displacement 0.329240 0.001800 NO RMS Displacement 0.082853 0.001200 NO Predicted change in Energy=-3.857669D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.688012 1.478136 0.031345 2 1 0 -2.784569 1.450635 -0.059240 3 6 0 -1.023957 2.683442 0.282732 4 1 0 -1.590555 3.620604 0.394293 5 6 0 -0.914379 0.356421 -0.286252 6 1 0 -1.398716 -0.566514 -0.646721 7 6 0 0.362802 2.697249 0.172811 8 1 0 0.916060 3.650742 0.180470 9 6 0 0.434497 0.197341 0.323169 10 1 0 1.063469 -0.492737 -0.299534 11 1 0 0.286719 -0.308361 1.318592 12 6 0 1.171024 1.509970 0.533153 13 1 0 1.475096 1.603950 1.612118 14 1 0 2.123387 1.504740 -0.063012 15 8 0 -1.432066 2.982452 -2.901350 16 6 0 -0.200546 1.086741 -2.209864 17 6 0 0.563057 2.230451 -1.904919 18 1 0 0.195457 0.093168 -2.442812 19 1 0 1.648300 2.270769 -1.787331 20 6 0 -1.471350 1.574803 -2.816761 21 6 0 -0.194263 3.412486 -2.383731 22 8 0 -2.489034 1.042617 -3.228725 23 8 0 0.020626 4.612574 -2.434115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100637 0.000000 3 C 1.398902 2.176353 0.000000 4 H 2.175178 2.517961 1.100796 0.000000 5 C 1.399149 2.178635 2.398077 3.402241 0.000000 6 H 2.173489 2.516866 3.400961 4.318850 1.102873 7 C 2.389997 3.393205 1.391177 2.171921 2.705809 8 H 3.394650 4.311913 2.170206 2.515900 3.797484 9 C 2.496125 3.475540 2.882607 3.978018 1.488680 10 H 3.400657 4.317619 3.845061 4.944170 2.152470 11 H 2.957725 3.798065 3.426625 4.451432 2.111894 12 C 2.902914 4.000146 2.501537 3.478560 2.520120 13 H 3.538350 4.578394 3.029494 3.866291 3.296927 14 H 3.812659 4.908256 3.378557 4.298764 3.255226 15 O 3.305930 3.500473 3.224025 3.360598 3.742028 16 C 2.718228 3.381535 3.072539 3.890273 2.177891 17 C 3.063072 3.901441 2.740371 3.443392 2.883555 18 H 3.403974 4.050270 3.952857 4.866396 2.439629 19 H 3.881601 4.827965 3.405351 4.131794 3.533453 20 C 2.857970 3.056777 3.322062 3.809249 2.863241 21 C 3.435926 3.995223 2.886161 3.116146 3.775913 22 O 3.385170 3.209276 4.143560 4.536468 3.407133 23 O 4.338506 4.848402 3.491985 3.402911 4.858229 6 7 8 9 10 6 H 0.000000 7 C 3.798253 0.000000 8 H 4.881361 1.102408 0.000000 9 C 2.210166 2.505451 3.489734 0.000000 10 H 2.487637 3.300008 4.173794 1.122306 0.000000 11 H 2.601882 3.217497 4.167240 1.126251 1.804347 12 C 3.508198 1.480777 2.184559 1.519724 2.171583 13 H 4.251125 2.122287 2.559589 2.173197 2.867045 14 H 4.127471 2.139474 2.474317 2.170432 2.273606 15 O 4.204714 3.571184 3.931657 4.651712 5.007403 16 C 2.571436 2.930569 3.678941 2.758725 2.782417 17 C 3.640691 2.138917 2.547683 3.019013 3.200536 18 H 2.490485 3.694688 4.478527 2.778244 2.385449 19 H 4.316882 2.382551 2.512517 3.197910 3.192575 20 C 3.049523 3.682599 4.358055 3.922858 4.127525 21 C 4.505591 2.712526 2.804409 4.249683 4.601797 22 O 3.231848 4.737217 5.479014 4.677337 4.853633 23 O 5.659705 3.252940 2.926257 5.221895 5.631000 11 12 13 14 15 11 H 0.000000 12 C 2.169156 0.000000 13 H 2.270535 1.124926 0.000000 14 H 2.927373 1.123581 1.798940 0.000000 15 O 5.620639 4.554129 5.542856 4.783413 0.000000 16 C 3.825407 3.095879 4.205095 3.191294 2.364004 17 C 4.112536 2.613984 3.686987 2.520696 2.353486 18 H 3.783875 3.437357 4.512470 3.372372 3.347693 19 H 4.260584 2.488222 3.468559 1.945709 3.352042 20 C 4.872192 4.267114 5.319526 4.528816 1.410735 21 C 5.270981 3.740559 4.693013 3.794302 1.408906 22 O 5.496184 5.269362 6.281973 5.613353 2.233230 23 O 6.194289 4.444574 5.247790 4.438734 2.232917 16 17 18 19 20 16 C 0.000000 17 C 1.408599 0.000000 18 H 1.094655 2.234376 0.000000 19 H 2.235774 1.092339 2.698583 0.000000 20 C 1.490460 2.323820 2.261267 3.358021 0.000000 21 C 2.332243 1.483239 3.342640 2.248165 2.279373 22 O 2.505436 3.532516 2.953914 4.550111 1.220089 23 O 3.539873 2.499758 4.522794 2.924329 3.405945 21 22 23 21 C 0.000000 22 O 3.405329 0.000000 23 O 1.220216 4.435582 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 0.855820 -0.848475 1.381280 2 1 0 0.390516 -1.500820 2.135826 3 6 0 0.797085 0.543328 1.509190 4 1 0 0.285005 1.004216 2.367740 5 6 0 1.351235 -1.377228 0.184366 6 1 0 1.265898 -2.457384 -0.021327 7 6 0 1.208437 1.313943 0.426455 8 1 0 1.013802 2.398815 0.404655 9 6 0 2.417862 -0.648349 -0.555370 10 1 0 2.424711 -0.958937 -1.633823 11 1 0 3.402515 -0.975693 -0.117483 12 6 0 2.305943 0.864249 -0.460086 13 1 0 3.271482 1.290580 -0.070940 14 1 0 2.163306 1.294881 -1.488018 15 8 0 -2.117019 0.027011 0.230225 16 6 0 -0.290042 -0.704744 -1.079432 17 6 0 -0.241837 0.701844 -1.021649 18 1 0 0.082835 -1.327260 -1.899010 19 1 0 0.236263 1.362733 -1.748182 20 6 0 -1.465271 -1.122601 -0.263526 21 6 0 -1.416616 1.156114 -0.238365 22 8 0 -1.954211 -2.193523 0.056914 23 8 0 -1.887773 2.241561 0.059534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507197 0.8772390 0.6647505 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 470.0596131569 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.010596 0.005020 0.007969 Ang= -1.62 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) = -0.488390621494E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 0.004026067 -0.003835873 -0.000435309 2 1 0.000505641 0.000061403 -0.000207136 3 6 -0.002632269 -0.002654599 -0.001546870 4 1 0.000058721 -0.000306031 0.000070950 5 6 -0.004822172 0.004611364 -0.001251028 6 1 -0.000014680 0.000944562 0.000073953 7 6 0.001929485 0.006079550 0.001008359 8 1 -0.001556389 0.002442750 -0.000228505 9 6 -0.000155835 -0.003082355 0.000190170 10 1 -0.000520162 -0.000318784 -0.000316744 11 1 0.000552756 -0.000363082 0.000216593 12 6 0.003722513 -0.006941549 0.005602949 13 1 -0.000483067 -0.000443122 0.000852228 14 1 0.002372853 -0.000959716 0.003169040 15 8 -0.000262946 -0.001947449 -0.000655486 16 6 -0.000108115 0.001033138 0.004188338 17 6 0.000623489 0.001551952 -0.004597777 18 1 -0.001871284 0.000963874 0.002098675 19 1 0.001035694 0.000666811 -0.004842054 20 6 -0.000049460 0.000265834 -0.000055373 21 6 -0.002534343 0.001095328 -0.003001606 22 8 -0.000303483 -0.000801970 -0.000910811 23 8 0.000486985 0.001937963 0.000577444 ------------------------------------------------------------------- Cartesian Forces: Max 0.006941549 RMS 0.002315542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011476205 RMS 0.001911434 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 --- -0.09877 0.00057 0.00303 0.00714 0.00806 Eigenvalues --- 0.01088 0.01134 0.01529 0.01639 0.01844 Eigenvalues --- 0.02161 0.02368 0.02728 0.03099 0.03175 Eigenvalues --- 0.03235 0.03467 0.03689 0.03830 0.03899 Eigenvalues --- 0.03920 0.04069 0.04386 0.04458 0.05453 Eigenvalues --- 0.05728 0.05940 0.06394 0.06555 0.07404 Eigenvalues --- 0.08475 0.10012 0.10120 0.10760 0.10889 Eigenvalues --- 0.11899 0.12658 0.15442 0.17113 0.21971 Eigenvalues --- 0.23161 0.27236 0.29375 0.29986 0.32443 Eigenvalues --- 0.37188 0.38916 0.39103 0.39899 0.40061 Eigenvalues --- 0.40327 0.40497 0.40828 0.40887 0.41125 Eigenvalues --- 0.43839 0.44281 0.47107 0.50486 0.70602 Eigenvalues --- 0.71547 0.94896 0.96248 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60507 0.60462 -0.13215 0.13161 -0.12415 R19 R5 D85 D15 D6 1 -0.12007 -0.11956 0.11605 0.11202 -0.10647 RFO step: Lambda0=9.294823897D-05 Lambda=-5.06560075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04643733 RMS(Int)= 0.00103517 Iteration 2 RMS(Cart)= 0.00136228 RMS(Int)= 0.00040618 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00040618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 -0.00049 0.00000 -0.00057 -0.00057 2.07934 R2 2.64354 -0.00221 0.00000 -0.01078 -0.01024 2.63330 R3 2.64401 -0.00691 0.00000 -0.01434 -0.01397 2.63003 R4 2.08020 -0.00028 0.00000 -0.00003 -0.00003 2.08017 R5 2.62894 0.00165 0.00000 0.00719 0.00733 2.63627 R6 2.08413 -0.00081 0.00000 -0.00035 -0.00035 2.08378 R7 2.81320 0.00289 0.00000 0.00659 0.00637 2.81957 R8 4.11562 -0.00052 0.00000 -0.05847 -0.05850 4.05712 R9 2.08325 0.00133 0.00000 0.00020 0.00020 2.08345 R10 2.79826 0.01148 0.00000 0.01599 0.01564 2.81390 R11 4.04197 0.00752 0.00000 0.07106 0.07120 4.11317 R12 2.12085 0.00008 0.00000 -0.00099 -0.00099 2.11986 R13 2.12831 0.00028 0.00000 0.00004 0.00004 2.12834 R14 2.87186 0.00239 0.00000 0.00917 0.00846 2.88032 R15 2.12580 0.00065 0.00000 0.00067 0.00067 2.12647 R16 2.12326 0.00033 0.00000 -0.00114 -0.00114 2.12212 R17 2.66590 -0.00073 0.00000 -0.00657 -0.00651 2.65939 R18 2.66245 0.00091 0.00000 0.00143 0.00133 2.66378 R19 2.66187 0.00137 0.00000 0.00530 0.00550 2.66737 R20 2.06860 -0.00200 0.00000 -0.00134 -0.00134 2.06726 R21 2.81656 0.00022 0.00000 0.00195 0.00209 2.81865 R22 2.06422 0.00053 0.00000 -0.00022 -0.00022 2.06401 R23 2.80292 0.00363 0.00000 0.01101 0.01089 2.81381 R24 2.30563 0.00091 0.00000 0.00097 0.00097 2.30660 R25 2.30587 0.00197 0.00000 0.00076 0.00076 2.30663 A1 2.10512 -0.00071 0.00000 0.00151 0.00170 2.10681 A2 2.10850 -0.00066 0.00000 0.00182 0.00200 2.11051 A3 2.05904 0.00136 0.00000 -0.00376 -0.00413 2.05491 A4 2.10297 -0.00089 0.00000 -0.00575 -0.00548 2.09749 A5 2.05730 0.00167 0.00000 0.01441 0.01378 2.07108 A6 2.10905 -0.00075 0.00000 -0.00658 -0.00630 2.10275 A7 2.09703 0.00000 0.00000 0.00565 0.00583 2.10285 A8 2.08720 0.00074 0.00000 -0.00110 -0.00085 2.08634 A9 1.68392 -0.00273 0.00000 -0.01335 -0.01377 1.67014 A10 2.02895 -0.00109 0.00000 -0.00875 -0.00919 2.01976 A11 1.70710 -0.00036 0.00000 -0.00147 -0.00107 1.70603 A12 1.67139 0.00412 0.00000 0.02611 0.02613 1.69752 A13 2.10401 -0.00004 0.00000 -0.02785 -0.02770 2.07631 A14 2.11401 -0.00273 0.00000 -0.02138 -0.02073 2.09328 A15 1.73951 -0.00424 0.00000 -0.04208 -0.04236 1.69715 A16 2.00190 0.00238 0.00000 0.04337 0.04239 2.04429 A17 1.71987 0.00013 0.00000 0.00200 0.00001 1.71988 A18 1.58110 0.00555 0.00000 0.06265 0.06252 1.64362 A19 1.92449 0.00023 0.00000 -0.00386 -0.00383 1.92066 A20 1.86597 -0.00107 0.00000 -0.00167 -0.00164 1.86433 A21 1.98602 0.00114 0.00000 0.00109 0.00096 1.98698 A22 1.86277 0.00005 0.00000 0.00410 0.00409 1.86686 A23 1.91361 -0.00062 0.00000 0.00791 0.00778 1.92139 A24 1.90635 0.00021 0.00000 -0.00774 -0.00751 1.89884 A25 1.97619 -0.00332 0.00000 -0.00318 -0.00345 1.97275 A26 1.89015 0.00159 0.00000 -0.00459 -0.00453 1.88562 A27 1.91479 0.00191 0.00000 0.01257 0.01266 1.92745 A28 1.91313 0.00087 0.00000 0.00081 0.00099 1.91412 A29 1.91077 0.00043 0.00000 0.00113 0.00107 1.91184 A30 1.85479 -0.00136 0.00000 -0.00707 -0.00709 1.84770 A31 1.88283 0.00072 0.00000 0.00228 0.00224 1.88506 A32 1.83252 0.00345 0.00000 0.05104 0.05070 1.88322 A33 1.57296 -0.00178 0.00000 -0.01849 -0.01859 1.55437 A34 1.76195 -0.00076 0.00000 -0.00844 -0.00863 1.75333 A35 2.19806 0.00027 0.00000 -0.00050 -0.00003 2.19803 A36 1.85926 0.00010 0.00000 0.00522 0.00467 1.86393 A37 2.11649 -0.00077 0.00000 -0.01641 -0.01665 2.09984 A38 1.91425 -0.00369 0.00000 -0.04743 -0.04765 1.86660 A39 1.55119 0.00200 0.00000 0.02544 0.02536 1.57654 A40 1.66278 0.00251 0.00000 0.05173 0.05186 1.71464 A41 2.20415 0.00016 0.00000 -0.00390 -0.00331 2.20084 A42 1.87590 -0.00053 0.00000 -0.00804 -0.00779 1.86811 A43 2.10901 0.00003 0.00000 -0.00053 -0.00184 2.10717 A44 1.90436 0.00067 0.00000 -0.00006 0.00011 1.90447 A45 2.02441 0.00012 0.00000 0.00371 0.00362 2.02802 A46 2.35440 -0.00078 0.00000 -0.00361 -0.00370 2.35069 A47 1.90068 -0.00090 0.00000 0.00220 0.00200 1.90268 A48 2.02611 0.00091 0.00000 0.00144 0.00154 2.02765 A49 2.35632 -0.00001 0.00000 -0.00371 -0.00361 2.35271 D1 0.00111 0.00033 0.00000 0.00792 0.00790 0.00901 D2 -2.96388 0.00023 0.00000 -0.00466 -0.00464 -2.96851 D3 2.98858 0.00020 0.00000 0.00502 0.00494 2.99352 D4 0.02360 0.00009 0.00000 -0.00756 -0.00760 0.01600 D5 0.01583 0.00036 0.00000 -0.00008 -0.00014 0.01569 D6 -2.71797 0.00159 0.00000 0.01363 0.01355 -2.70442 D7 1.81269 -0.00176 0.00000 -0.00871 -0.00859 1.80409 D8 -2.97133 0.00050 0.00000 0.00287 0.00286 -2.96848 D9 0.57805 0.00173 0.00000 0.01657 0.01655 0.59460 D10 -1.17448 -0.00162 0.00000 -0.00577 -0.00559 -1.18007 D11 2.94810 -0.00051 0.00000 -0.00518 -0.00534 2.94276 D12 -0.58790 -0.00116 0.00000 -0.01322 -0.01324 -0.60114 D13 1.09821 0.00215 0.00000 0.02994 0.02990 1.12811 D14 -0.01624 -0.00060 0.00000 -0.01790 -0.01801 -0.03425 D15 2.73095 -0.00125 0.00000 -0.02595 -0.02591 2.70504 D16 -1.86613 0.00205 0.00000 0.01721 0.01723 -1.84890 D17 -2.76217 -0.00090 0.00000 -0.00579 -0.00562 -2.76780 D18 1.50243 -0.00049 0.00000 -0.00773 -0.00759 1.49484 D19 -0.60377 -0.00070 0.00000 0.00246 0.00236 -0.60141 D20 0.77177 0.00005 0.00000 0.00420 0.00412 0.77589 D21 -1.24681 0.00047 0.00000 0.00225 0.00216 -1.24466 D22 2.93017 0.00025 0.00000 0.01244 0.01211 2.94228 D23 -1.00248 -0.00148 0.00000 -0.00604 -0.00629 -1.00877 D24 -3.02106 -0.00107 0.00000 -0.00798 -0.00826 -3.02932 D25 1.15592 -0.00128 0.00000 0.00220 0.00169 1.15762 D26 1.10677 0.00032 0.00000 -0.02597 -0.02675 1.08002 D27 -2.95183 0.00071 0.00000 -0.02215 -0.02254 -2.97437 D28 -0.82354 -0.00058 0.00000 -0.04426 -0.04453 -0.86807 D29 -3.05194 -0.00039 0.00000 -0.02355 -0.02409 -3.07604 D30 -0.82735 0.00000 0.00000 -0.01972 -0.01988 -0.84723 D31 1.30094 -0.00129 0.00000 -0.04184 -0.04187 1.25907 D32 -1.00029 -0.00073 0.00000 -0.02738 -0.02819 -1.02848 D33 1.22431 -0.00033 0.00000 -0.02356 -0.02398 1.20033 D34 -2.93059 -0.00162 0.00000 -0.04568 -0.04597 -2.97656 D35 0.51503 0.00062 0.00000 0.02641 0.02637 0.54140 D36 -1.61044 0.00056 0.00000 0.03073 0.03055 -1.57989 D37 2.65531 0.00027 0.00000 0.03494 0.03474 2.69005 D38 -2.99938 -0.00042 0.00000 0.00462 0.00407 -2.99531 D39 1.15834 -0.00048 0.00000 0.00894 0.00825 1.16659 D40 -0.85910 -0.00077 0.00000 0.01315 0.01244 -0.84666 D41 -1.25955 0.00254 0.00000 0.04003 0.04122 -1.21833 D42 2.89817 0.00248 0.00000 0.04434 0.04540 2.94356 D43 0.88073 0.00219 0.00000 0.04855 0.04959 0.93032 D44 -0.88495 -0.00026 0.00000 -0.05053 -0.04912 -0.93406 D45 -3.12662 -0.00036 0.00000 -0.04521 -0.04406 3.11251 D46 1.04702 -0.00066 0.00000 -0.04878 -0.04887 0.99814 D47 -3.03451 0.00097 0.00000 -0.00950 -0.00869 -3.04320 D48 1.00701 0.00087 0.00000 -0.00418 -0.00363 1.00338 D49 -1.10255 0.00057 0.00000 -0.00776 -0.00844 -1.11099 D50 1.23988 -0.00240 0.00000 -0.06436 -0.06372 1.17616 D51 -1.00179 -0.00250 0.00000 -0.05904 -0.05866 -1.06045 D52 -3.11134 -0.00280 0.00000 -0.06261 -0.06348 3.10837 D53 0.06747 -0.00138 0.00000 -0.02729 -0.02725 0.04023 D54 2.18002 -0.00096 0.00000 -0.03474 -0.03464 2.14538 D55 -2.07504 -0.00186 0.00000 -0.04215 -0.04201 -2.11705 D56 2.23177 -0.00073 0.00000 -0.02545 -0.02554 2.20623 D57 -1.93887 -0.00030 0.00000 -0.03290 -0.03294 -1.97181 D58 0.08926 -0.00120 0.00000 -0.04031 -0.04031 0.04895 D59 -2.01593 -0.00090 0.00000 -0.02045 -0.02053 -2.03646 D60 0.09662 -0.00048 0.00000 -0.02790 -0.02793 0.06869 D61 2.12474 -0.00138 0.00000 -0.03531 -0.03530 2.08945 D62 0.00526 0.00026 0.00000 0.00315 0.00295 0.00821 D63 3.14104 0.00093 0.00000 0.01007 0.00978 -3.13236 D64 -0.03732 0.00030 0.00000 0.01278 0.01301 -0.02431 D65 3.09272 0.00045 0.00000 0.00815 0.00843 3.10115 D66 -0.12344 0.00148 0.00000 0.04950 0.04927 -0.07417 D67 1.68638 0.00117 0.00000 0.04188 0.04196 1.72835 D68 -1.91083 0.00034 0.00000 0.01330 0.01307 -1.89776 D69 -1.89248 0.00096 0.00000 0.03333 0.03306 -1.85943 D70 -0.08266 0.00065 0.00000 0.02571 0.02575 -0.05691 D71 2.60331 -0.00018 0.00000 -0.00287 -0.00314 2.60017 D72 1.73600 0.00201 0.00000 0.06194 0.06190 1.79790 D73 -2.73736 0.00170 0.00000 0.05432 0.05459 -2.68277 D74 -0.05139 0.00088 0.00000 0.02575 0.02570 -0.02569 D75 1.93966 0.00279 0.00000 0.03552 0.03502 1.97469 D76 -1.19456 0.00193 0.00000 0.02670 0.02636 -1.16819 D77 0.03010 -0.00070 0.00000 -0.01841 -0.01838 0.01172 D78 -3.10412 -0.00155 0.00000 -0.02722 -0.02703 -3.13116 D79 -2.65235 -0.00004 0.00000 0.00356 0.00333 -2.64902 D80 0.49661 -0.00089 0.00000 -0.00525 -0.00533 0.49128 D81 -1.90777 0.00236 0.00000 0.00823 0.00853 -1.89924 D82 1.24849 0.00216 0.00000 0.01404 0.01427 1.26276 D83 0.05671 -0.00078 0.00000 -0.02492 -0.02497 0.03174 D84 -3.07021 -0.00098 0.00000 -0.01911 -0.01923 -3.08944 D85 2.77247 -0.00150 0.00000 -0.05253 -0.05233 2.72015 D86 -0.35445 -0.00170 0.00000 -0.04672 -0.04659 -0.40104 Item Value Threshold Converged? Maximum Force 0.011476 0.000450 NO RMS Force 0.001911 0.000300 NO Maximum Displacement 0.208381 0.001800 NO RMS Displacement 0.046339 0.001200 NO Predicted change in Energy=-2.736485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662923 1.492710 0.012555 2 1 0 -2.758454 1.484197 -0.089824 3 6 0 -0.982189 2.679188 0.278381 4 1 0 -1.538472 3.621605 0.397202 5 6 0 -0.906045 0.369145 -0.306374 6 1 0 -1.393760 -0.545677 -0.682086 7 6 0 0.410236 2.685362 0.192958 8 1 0 0.942125 3.650875 0.213429 9 6 0 0.428794 0.176044 0.331693 10 1 0 1.054488 -0.518566 -0.288325 11 1 0 0.247449 -0.336884 1.317850 12 6 0 1.184174 1.475330 0.585537 13 1 0 1.433569 1.560967 1.679487 14 1 0 2.169370 1.448338 0.047258 15 8 0 -1.477630 2.961659 -2.927437 16 6 0 -0.200226 1.115928 -2.191438 17 6 0 0.555931 2.281163 -1.940808 18 1 0 0.203700 0.123681 -2.412818 19 1 0 1.645007 2.341813 -1.884339 20 6 0 -1.485220 1.559716 -2.805120 21 6 0 -0.246010 3.435620 -2.431982 22 8 0 -2.488339 0.989512 -3.203221 23 8 0 -0.062530 4.639954 -2.508260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100337 0.000000 3 C 1.393482 2.172256 0.000000 4 H 2.166941 2.508797 1.100781 0.000000 5 C 1.391754 2.172937 2.384122 3.387253 0.000000 6 H 2.170253 2.516655 3.389933 4.307208 1.102689 7 C 2.398530 3.400493 1.395056 2.171573 2.710496 8 H 3.388849 4.298923 2.156705 2.487567 3.802063 9 C 2.492135 3.470949 2.873925 3.968163 1.492050 10 H 3.394125 4.311495 3.833385 4.932991 2.152219 11 H 2.949700 3.785939 3.418946 4.439227 2.113559 12 C 2.904232 4.000062 2.497347 3.471997 2.527482 13 H 3.517326 4.550759 3.008222 3.837123 3.292093 14 H 3.832706 4.929860 3.391273 4.312034 3.278398 15 O 3.291763 3.446078 3.256152 3.390052 3.730659 16 C 2.671897 3.331206 3.025765 3.843224 2.146935 17 C 3.059509 3.878974 2.729292 3.413150 2.909392 18 H 3.352753 4.002706 3.896088 4.813195 2.393510 19 H 3.906608 4.831796 3.419553 4.120417 3.590162 20 C 2.824068 2.999943 3.318771 3.809079 2.827832 21 C 3.429038 3.950459 2.908646 3.115980 3.789080 22 O 3.357937 3.164003 4.152716 4.559957 3.358606 23 O 4.338307 4.803711 3.529270 3.414256 4.878487 6 7 8 9 10 6 H 0.000000 7 C 3.802593 0.000000 8 H 4.885627 1.102516 0.000000 9 C 2.206883 2.513218 3.514534 0.000000 10 H 2.479859 3.303309 4.201027 1.121784 0.000000 11 H 2.595555 3.228909 4.195777 1.126271 1.806687 12 C 3.512418 1.489051 2.220371 1.524198 2.180843 13 H 4.243673 2.126322 2.599723 2.178103 2.887983 14 H 4.147762 2.155460 2.526839 2.174681 2.285670 15 O 4.165339 3.657492 4.024335 4.692125 5.048614 16 C 2.542361 2.919097 3.676181 2.765002 2.804945 17 C 3.657417 2.176594 2.581859 3.100314 3.289034 18 H 2.448541 3.659909 4.459096 2.754223 2.376928 19 H 4.360862 2.440870 2.570665 3.328742 3.328324 20 C 2.991374 3.721331 4.401884 3.926524 4.135653 21 C 4.497799 2.807820 2.907954 4.326441 4.682109 22 O 3.148179 4.776157 5.524892 4.654784 4.829342 23 O 5.656665 3.367568 3.065158 5.313494 5.725921 11 12 13 14 15 11 H 0.000000 12 C 2.167453 0.000000 13 H 2.267046 1.125282 0.000000 14 H 2.914652 1.122980 1.793951 0.000000 15 O 5.646127 4.651383 5.626791 4.943639 0.000000 16 C 3.824419 3.123671 4.225093 3.276773 2.362240 17 C 4.191441 2.725156 3.794136 2.692432 2.360483 18 H 3.759244 3.431969 4.508362 3.416218 3.338536 19 H 4.402567 2.657714 3.654488 2.191876 3.350094 20 C 4.857789 4.316171 5.350797 4.637294 1.407289 21 C 5.341959 3.872155 4.820736 3.991238 1.409611 22 O 5.448298 5.298873 6.288781 5.698280 2.233149 23 O 6.285230 4.597900 5.408854 4.658161 2.234926 16 17 18 19 20 16 C 0.000000 17 C 1.411510 0.000000 18 H 1.093947 2.236423 0.000000 19 H 2.236513 1.092225 2.697548 0.000000 20 C 1.491564 2.331055 2.251344 3.355270 0.000000 21 C 2.332580 1.489003 3.342386 2.252171 2.279011 22 O 2.505024 3.539721 2.936235 4.544527 1.220600 23 O 3.540918 2.503675 4.525120 2.930258 3.405883 21 22 23 21 C 0.000000 22 O 3.406801 0.000000 23 O 1.220616 4.437708 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 0.845591 -0.805221 1.369487 2 1 0 0.360857 -1.439015 2.127168 3 6 0 0.806878 0.583860 1.473152 4 1 0 0.295497 1.061271 2.323026 5 6 0 1.343621 -1.353204 0.191072 6 1 0 1.246364 -2.433326 -0.008429 7 6 0 1.247218 1.348092 0.392304 8 1 0 1.046072 2.432094 0.387705 9 6 0 2.444829 -0.656926 -0.536080 10 1 0 2.462197 -0.981642 -1.609698 11 1 0 3.411211 -1.002857 -0.072479 12 6 0 2.375371 0.863253 -0.450000 13 1 0 3.332720 1.262057 -0.013311 14 1 0 2.306334 1.295255 -1.484259 15 8 0 -2.140639 -0.020405 0.228350 16 6 0 -0.270961 -0.682209 -1.054810 17 6 0 -0.285283 0.728889 -1.023884 18 1 0 0.121040 -1.302685 -1.866021 19 1 0 0.136847 1.393473 -1.780912 20 6 0 -1.441212 -1.142777 -0.252842 21 6 0 -1.481229 1.135817 -0.235688 22 8 0 -1.894801 -2.233234 0.055421 23 8 0 -1.993069 2.203381 0.061347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603085 0.8619192 0.6527966 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9350853641 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.003152 0.000797 -0.006950 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) = -0.509122390055E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 -0.001953351 0.000677681 0.001758623 2 1 -0.000178900 0.000169608 -0.000232604 3 6 0.000651442 0.003673176 0.000884119 4 1 0.000040034 0.000315832 -0.000390720 5 6 0.002907108 -0.003877382 -0.002290535 6 1 -0.000755993 0.000431455 0.000090273 7 6 -0.001152615 0.000701693 -0.001192947 8 1 0.001514275 -0.000957283 -0.000387884 9 6 -0.000458291 0.000638661 0.000249903 10 1 0.000021300 0.000314111 -0.000117368 11 1 0.000640641 -0.000727919 -0.000158497 12 6 0.000479359 -0.001293898 -0.002207271 13 1 -0.001180998 -0.000209671 0.000396786 14 1 0.000000716 0.000741982 -0.000158860 15 8 0.000284650 0.000523601 -0.000239293 16 6 0.001208806 0.000122900 0.001034642 17 6 -0.003033921 0.000227421 0.001435630 18 1 0.000012457 0.000355000 0.000868295 19 1 -0.000218982 0.000278483 0.000401419 20 6 0.000499106 -0.000739224 0.000271713 21 6 0.000967556 -0.001070402 -0.000109647 22 8 -0.000055294 -0.000343817 -0.000499516 23 8 -0.000239107 0.000047992 0.000593738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003877382 RMS 0.001132091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003957265 RMS 0.000627717 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 --- -0.10035 -0.00006 0.00245 0.00674 0.00792 Eigenvalues --- 0.01072 0.01208 0.01548 0.01641 0.01839 Eigenvalues --- 0.02170 0.02391 0.02784 0.03103 0.03168 Eigenvalues --- 0.03379 0.03531 0.03760 0.03919 0.03931 Eigenvalues --- 0.04057 0.04217 0.04405 0.04479 0.05580 Eigenvalues --- 0.05772 0.06216 0.06510 0.06721 0.07399 Eigenvalues --- 0.08480 0.10071 0.10170 0.10803 0.11322 Eigenvalues --- 0.12083 0.12782 0.15450 0.17412 0.22024 Eigenvalues --- 0.23232 0.27472 0.29407 0.30288 0.32463 Eigenvalues --- 0.37314 0.39030 0.39149 0.39900 0.40063 Eigenvalues --- 0.40330 0.40506 0.40829 0.40914 0.41133 Eigenvalues --- 0.43850 0.44342 0.47367 0.50875 0.70761 Eigenvalues --- 0.71649 0.94902 0.96251 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 -0.60813 -0.59156 0.14029 -0.13206 0.12419 D85 R19 R5 D15 D6 1 -0.12395 0.11965 0.11871 -0.11611 0.10872 RFO step: Lambda0=3.815253367D-05 Lambda=-2.44872802D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10137109 RMS(Int)= 0.00378031 Iteration 2 RMS(Cart)= 0.00540331 RMS(Int)= 0.00143659 Iteration 3 RMS(Cart)= 0.00000885 RMS(Int)= 0.00143658 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07934 0.00020 0.00000 0.00112 0.00112 2.08046 R2 2.63330 0.00253 0.00000 0.02115 0.01999 2.65329 R3 2.63003 0.00396 0.00000 0.01659 0.01579 2.64583 R4 2.08017 0.00021 0.00000 -0.00060 -0.00060 2.07958 R5 2.63627 -0.00003 0.00000 -0.01241 -0.01269 2.62358 R6 2.08378 -0.00005 0.00000 -0.00098 -0.00098 2.08280 R7 2.81957 -0.00061 0.00000 -0.00754 -0.00748 2.81208 R8 4.05712 -0.00125 0.00000 0.08774 0.08702 4.14414 R9 2.08345 -0.00011 0.00000 -0.00045 -0.00045 2.08300 R10 2.81390 0.00000 0.00000 -0.00424 -0.00363 2.81026 R11 4.11317 -0.00229 0.00000 -0.05124 -0.05031 4.06286 R12 2.11986 -0.00012 0.00000 0.00091 0.00091 2.12078 R13 2.12834 0.00009 0.00000 0.00136 0.00136 2.12971 R14 2.88032 -0.00061 0.00000 -0.00636 -0.00556 2.87475 R15 2.12647 0.00011 0.00000 0.00408 0.00408 2.13056 R16 2.12212 0.00006 0.00000 -0.00211 -0.00211 2.12001 R17 2.65939 0.00040 0.00000 0.00667 0.00709 2.66648 R18 2.66378 -0.00018 0.00000 -0.00296 -0.00247 2.66131 R19 2.66737 -0.00093 0.00000 -0.01350 -0.01368 2.65369 R20 2.06726 -0.00049 0.00000 -0.00416 -0.00416 2.06310 R21 2.81865 -0.00051 0.00000 -0.00644 -0.00667 2.81198 R22 2.06401 -0.00018 0.00000 0.00227 0.00227 2.06627 R23 2.81381 -0.00131 0.00000 -0.00326 -0.00336 2.81045 R24 2.30660 0.00037 0.00000 -0.00029 -0.00029 2.30631 R25 2.30663 -0.00003 0.00000 -0.00055 -0.00055 2.30608 A1 2.10681 -0.00008 0.00000 -0.01568 -0.01566 2.09115 A2 2.11051 0.00017 0.00000 -0.00874 -0.00849 2.10202 A3 2.05491 -0.00015 0.00000 0.01968 0.01873 2.07364 A4 2.09749 0.00073 0.00000 0.00927 0.00917 2.10666 A5 2.07108 -0.00110 0.00000 -0.02422 -0.02451 2.04657 A6 2.10275 0.00035 0.00000 0.01300 0.01313 2.11588 A7 2.10285 -0.00009 0.00000 -0.01264 -0.01378 2.08907 A8 2.08634 -0.00004 0.00000 0.00643 0.00757 2.09392 A9 1.67014 0.00039 0.00000 0.04523 0.04402 1.71417 A10 2.01976 0.00025 0.00000 0.02145 0.02097 2.04073 A11 1.70603 0.00036 0.00000 -0.00552 -0.00189 1.70414 A12 1.69752 -0.00108 0.00000 -0.08001 -0.08237 1.61514 A13 2.07631 0.00003 0.00000 0.04155 0.04051 2.11683 A14 2.09328 0.00063 0.00000 -0.00552 -0.00473 2.08854 A15 1.69715 0.00113 0.00000 -0.00484 -0.00502 1.69213 A16 2.04429 -0.00050 0.00000 -0.03650 -0.03590 2.00839 A17 1.71988 0.00020 0.00000 -0.02886 -0.02602 1.69387 A18 1.64362 -0.00175 0.00000 0.03347 0.03061 1.67423 A19 1.92066 -0.00006 0.00000 0.01090 0.01196 1.93262 A20 1.86433 0.00056 0.00000 0.01917 0.01926 1.88359 A21 1.98698 -0.00039 0.00000 -0.01748 -0.01930 1.96768 A22 1.86686 -0.00025 0.00000 -0.01903 -0.01940 1.84746 A23 1.92139 0.00006 0.00000 0.00929 0.00844 1.92983 A24 1.89884 0.00009 0.00000 -0.00326 -0.00108 1.89776 A25 1.97275 0.00129 0.00000 0.02804 0.02639 1.99914 A26 1.88562 -0.00047 0.00000 -0.02755 -0.02666 1.85896 A27 1.92745 -0.00082 0.00000 -0.01535 -0.01566 1.91179 A28 1.91412 -0.00059 0.00000 -0.02681 -0.02520 1.88892 A29 1.91184 -0.00003 0.00000 0.01780 0.01744 1.92928 A30 1.84770 0.00056 0.00000 0.02259 0.02230 1.87000 A31 1.88506 -0.00029 0.00000 -0.00254 -0.00247 1.88259 A32 1.88322 0.00003 0.00000 -0.01521 -0.02087 1.86235 A33 1.55437 -0.00049 0.00000 0.00160 0.00386 1.55823 A34 1.75333 0.00057 0.00000 -0.03164 -0.02908 1.72425 A35 2.19803 0.00016 0.00000 0.01547 0.01508 2.21311 A36 1.86393 -0.00008 0.00000 0.00525 0.00572 1.86965 A37 2.09984 -0.00009 0.00000 0.00120 0.00050 2.10034 A38 1.86660 0.00085 0.00000 0.02832 0.02258 1.88918 A39 1.57654 -0.00062 0.00000 -0.06707 -0.06466 1.51188 A40 1.71464 -0.00027 0.00000 0.06632 0.06807 1.78271 A41 2.20084 -0.00039 0.00000 -0.00026 -0.00049 2.20035 A42 1.86811 0.00052 0.00000 0.00107 0.00055 1.86867 A43 2.10717 -0.00011 0.00000 -0.00899 -0.00813 2.09904 A44 1.90447 -0.00014 0.00000 -0.00325 -0.00393 1.90054 A45 2.02802 0.00025 0.00000 0.00035 0.00064 2.02866 A46 2.35069 -0.00010 0.00000 0.00288 0.00314 2.35383 A47 1.90268 0.00000 0.00000 0.00100 0.00053 1.90321 A48 2.02765 0.00002 0.00000 0.00000 0.00017 2.02782 A49 2.35271 -0.00002 0.00000 -0.00072 -0.00055 2.35216 D1 0.00901 0.00009 0.00000 0.00059 0.00056 0.00957 D2 -2.96851 0.00021 0.00000 0.01274 0.01380 -2.95472 D3 2.99352 -0.00032 0.00000 -0.03384 -0.03490 2.95862 D4 0.01600 -0.00021 0.00000 -0.02169 -0.02166 -0.00566 D5 0.01569 -0.00014 0.00000 0.00597 0.00555 0.02123 D6 -2.70442 -0.00052 0.00000 -0.04034 -0.04133 -2.74575 D7 1.80409 0.00051 0.00000 0.02476 0.02717 1.83127 D8 -2.96848 0.00030 0.00000 0.04112 0.04189 -2.92659 D9 0.59460 -0.00008 0.00000 -0.00518 -0.00499 0.58961 D10 -1.18007 0.00095 0.00000 0.05992 0.06351 -1.11656 D11 2.94276 0.00033 0.00000 0.01430 0.01325 2.95601 D12 -0.60114 0.00064 0.00000 0.00475 0.00467 -0.59647 D13 1.12811 -0.00059 0.00000 0.03993 0.03652 1.16463 D14 -0.03425 0.00041 0.00000 0.02686 0.02698 -0.00728 D15 2.70504 0.00072 0.00000 0.01732 0.01840 2.72343 D16 -1.84890 -0.00051 0.00000 0.05250 0.05024 -1.79866 D17 -2.76780 0.00044 0.00000 0.05830 0.05916 -2.70864 D18 1.49484 0.00046 0.00000 0.06463 0.06513 1.55997 D19 -0.60141 0.00019 0.00000 0.06614 0.06519 -0.53621 D20 0.77589 0.00015 0.00000 0.02193 0.02159 0.79748 D21 -1.24466 0.00017 0.00000 0.02827 0.02756 -1.21710 D22 2.94228 -0.00010 0.00000 0.02978 0.02762 2.96990 D23 -1.00877 0.00024 0.00000 0.06482 0.06280 -0.94597 D24 -3.02932 0.00026 0.00000 0.07115 0.06877 -2.96055 D25 1.15762 -0.00001 0.00000 0.07266 0.06884 1.22645 D26 1.08002 -0.00046 0.00000 -0.17215 -0.17122 0.90880 D27 -2.97437 -0.00048 0.00000 -0.15835 -0.15828 -3.13265 D28 -0.86807 -0.00062 0.00000 -0.15966 -0.15948 -1.02755 D29 -3.07604 -0.00039 0.00000 -0.17622 -0.17558 3.03157 D30 -0.84723 -0.00041 0.00000 -0.16242 -0.16265 -1.00988 D31 1.25907 -0.00055 0.00000 -0.16373 -0.16384 1.09522 D32 -1.02848 -0.00029 0.00000 -0.17278 -0.17065 -1.19912 D33 1.20033 -0.00031 0.00000 -0.15899 -0.15771 1.04261 D34 -2.97656 -0.00045 0.00000 -0.16029 -0.15891 -3.13547 D35 0.54140 0.00016 0.00000 0.05956 0.06044 0.60184 D36 -1.57989 0.00040 0.00000 0.09463 0.09427 -1.48562 D37 2.69005 0.00043 0.00000 0.09150 0.09067 2.78072 D38 -2.99531 0.00057 0.00000 0.06760 0.06916 -2.92614 D39 1.16659 0.00081 0.00000 0.10267 0.10299 1.26958 D40 -0.84666 0.00084 0.00000 0.09954 0.09939 -0.74726 D41 -1.21833 -0.00023 0.00000 0.04615 0.04888 -1.16945 D42 2.94356 0.00001 0.00000 0.08122 0.08271 3.02627 D43 0.93032 0.00004 0.00000 0.07809 0.07911 1.00942 D44 -0.93406 -0.00083 0.00000 -0.15773 -0.15948 -1.09355 D45 3.11251 -0.00037 0.00000 -0.13815 -0.13915 2.97336 D46 0.99814 -0.00014 0.00000 -0.12370 -0.12352 0.87462 D47 -3.04320 -0.00119 0.00000 -0.19283 -0.19422 3.04577 D48 1.00338 -0.00073 0.00000 -0.17324 -0.17389 0.82949 D49 -1.11099 -0.00050 0.00000 -0.15879 -0.15825 -1.26924 D50 1.17616 -0.00034 0.00000 -0.15774 -0.15916 1.01700 D51 -1.06045 0.00011 0.00000 -0.13815 -0.13882 -1.19927 D52 3.10837 0.00035 0.00000 -0.12370 -0.12319 2.98517 D53 0.04023 0.00028 0.00000 -0.07761 -0.07809 -0.03787 D54 2.14538 0.00012 0.00000 -0.11295 -0.11260 2.03277 D55 -2.11705 0.00045 0.00000 -0.09084 -0.09044 -2.20749 D56 2.20623 -0.00004 0.00000 -0.06891 -0.07014 2.13609 D57 -1.97181 -0.00019 0.00000 -0.10424 -0.10465 -2.07645 D58 0.04895 0.00014 0.00000 -0.08214 -0.08248 -0.03353 D59 -2.03646 -0.00025 0.00000 -0.08849 -0.08941 -2.12587 D60 0.06869 -0.00041 0.00000 -0.12383 -0.12392 -0.05523 D61 2.08945 -0.00008 0.00000 -0.10173 -0.10175 1.98769 D62 0.00821 0.00007 0.00000 -0.00846 -0.00960 -0.00139 D63 -3.13236 0.00019 0.00000 0.00660 0.00496 -3.12740 D64 -0.02431 0.00000 0.00000 0.03318 0.03410 0.00980 D65 3.10115 -0.00003 0.00000 0.04784 0.04922 -3.13281 D66 -0.07417 -0.00028 0.00000 0.16490 0.16455 0.09038 D67 1.72835 -0.00059 0.00000 0.09887 0.09696 1.82530 D68 -1.89776 -0.00052 0.00000 0.07917 0.07801 -1.81975 D69 -1.85943 0.00027 0.00000 0.16757 0.16934 -1.69008 D70 -0.05691 -0.00004 0.00000 0.10153 0.10175 0.04484 D71 2.60017 0.00003 0.00000 0.08184 0.08280 2.68297 D72 1.79790 0.00034 0.00000 0.12507 0.12572 1.92362 D73 -2.68277 0.00003 0.00000 0.05904 0.05813 -2.62464 D74 -0.02569 0.00010 0.00000 0.03934 0.03918 0.01349 D75 1.97469 0.00011 0.00000 -0.04817 -0.05214 1.92254 D76 -1.16819 -0.00004 0.00000 -0.06718 -0.07058 -1.23877 D77 0.01172 -0.00012 0.00000 -0.02049 -0.01968 -0.00795 D78 -3.13116 -0.00027 0.00000 -0.03950 -0.03811 3.11392 D79 -2.64902 -0.00014 0.00000 -0.06508 -0.06496 -2.71398 D80 0.49128 -0.00029 0.00000 -0.08409 -0.08339 0.40789 D81 -1.89924 -0.00102 0.00000 -0.10233 -0.09901 -1.99825 D82 1.26276 -0.00098 0.00000 -0.12088 -0.11814 1.14462 D83 0.03174 -0.00006 0.00000 -0.04612 -0.04659 -0.01484 D84 -3.08944 -0.00002 0.00000 -0.06467 -0.06572 3.12803 D85 2.72015 -0.00010 0.00000 -0.06183 -0.06186 2.65829 D86 -0.40104 -0.00007 0.00000 -0.08038 -0.08098 -0.48202 Item Value Threshold Converged? Maximum Force 0.003957 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.456452 0.001800 NO RMS Displacement 0.101611 0.001200 NO Predicted change in Energy=-2.254660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.648512 1.583221 0.082571 2 1 0 -2.744962 1.631248 -0.004263 3 6 0 -0.915665 2.755437 0.327977 4 1 0 -1.426232 3.723383 0.443848 5 6 0 -0.958797 0.419236 -0.277624 6 1 0 -1.516655 -0.446856 -0.669357 7 6 0 0.464919 2.680334 0.202149 8 1 0 1.090424 3.587926 0.207686 9 6 0 0.392788 0.151876 0.284647 10 1 0 0.979525 -0.521734 -0.394673 11 1 0 0.261218 -0.420108 1.246746 12 6 0 1.170939 1.426098 0.576285 13 1 0 1.354294 1.480839 1.687371 14 1 0 2.174899 1.397304 0.076478 15 8 0 -1.513601 2.846979 -3.010762 16 6 0 -0.133750 1.121257 -2.184361 17 6 0 0.514595 2.338502 -1.919892 18 1 0 0.337178 0.146222 -2.323798 19 1 0 1.595285 2.491279 -1.853976 20 6 0 -1.409355 1.446041 -2.878330 21 6 0 -0.365799 3.422239 -2.432009 22 8 0 -2.325617 0.790174 -3.347146 23 8 0 -0.304073 4.640782 -2.455251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100930 0.000000 3 C 1.404058 2.172673 0.000000 4 H 2.181793 2.513340 1.100465 0.000000 5 C 1.400111 2.175795 2.413804 3.414148 0.000000 6 H 2.168870 2.503918 3.407425 4.317209 1.102169 7 C 2.384229 3.383270 1.388339 2.173205 2.714721 8 H 3.396509 4.310881 2.175294 2.531340 3.804660 9 C 2.501298 3.481018 2.914183 4.011215 1.488090 10 H 3.400762 4.319670 3.854066 4.950939 2.157827 11 H 3.002615 3.848402 3.509028 4.545398 2.125238 12 C 2.866661 3.964013 2.486507 3.469921 2.505735 13 H 3.406275 4.437132 2.936880 3.782416 3.215369 14 H 3.827934 4.926082 3.385169 4.302761 3.301827 15 O 3.344248 3.468902 3.393093 3.565115 3.697538 16 C 2.765303 3.439672 3.097383 3.917787 2.192985 17 C 3.042916 3.846368 2.696737 3.357375 2.924296 18 H 3.434901 4.133416 3.925497 4.854437 2.437399 19 H 3.885486 4.795709 3.337000 3.990945 3.647134 20 C 2.973710 3.174650 3.498378 4.027833 2.832138 21 C 3.369044 3.842137 2.892145 3.079897 3.743134 22 O 3.584739 3.472480 4.399631 4.876909 3.380497 23 O 4.194846 4.585038 3.416859 3.241240 4.795016 6 7 8 9 10 6 H 0.000000 7 C 3.803350 0.000000 8 H 4.883189 1.102276 0.000000 9 C 2.216884 2.530832 3.507002 0.000000 10 H 2.512364 3.297613 4.155050 1.122268 0.000000 11 H 2.614000 3.278020 4.222744 1.126992 1.794588 12 C 3.504674 1.487128 2.194504 1.521254 2.184822 13 H 4.184797 2.106101 2.588225 2.158303 2.913015 14 H 4.193420 2.141493 2.447883 2.184112 2.309461 15 O 4.041229 3.776917 4.205753 4.664506 4.940428 16 C 2.581984 2.912826 3.647595 2.704245 2.672412 17 C 3.667155 2.149970 2.533620 3.107436 3.274661 18 H 2.554527 3.580286 4.338332 2.609044 2.140163 19 H 4.440735 2.353958 2.389136 3.390061 3.403965 20 C 2.911037 3.811263 4.512213 3.863549 3.968305 21 C 4.404692 2.859948 3.019277 4.318675 4.638487 22 O 3.058630 4.894618 5.668650 4.581165 4.621922 23 O 5.526648 3.390646 3.185022 5.304992 5.704838 11 12 13 14 15 11 H 0.000000 12 C 2.164621 0.000000 13 H 2.236641 1.127443 0.000000 14 H 2.886986 1.121862 1.809792 0.000000 15 O 5.652451 4.700272 5.671297 5.023708 0.000000 16 C 3.782102 3.068601 4.163398 3.243063 2.359034 17 C 4.207341 2.737548 3.801713 2.761876 2.358415 18 H 3.615976 3.277762 4.348011 3.271659 3.345354 19 H 4.457621 2.687164 3.690556 2.293336 3.336142 20 C 4.825928 4.311923 5.337096 4.645444 1.411039 21 C 5.356306 3.923771 4.867961 4.104634 1.408306 22 O 5.409283 5.293734 6.274163 5.687219 2.236733 23 O 6.295787 4.658333 5.467791 4.803656 2.233669 16 17 18 19 20 16 C 0.000000 17 C 1.404272 0.000000 18 H 1.091746 2.236226 0.000000 19 H 2.230622 1.093425 2.702381 0.000000 20 C 1.488035 2.327374 2.246645 3.342108 0.000000 21 C 2.325875 1.487227 3.352339 2.246477 2.278940 22 O 2.503192 3.535700 2.924448 4.527338 1.220445 23 O 3.534041 2.501464 4.541977 2.930777 3.406907 21 22 23 21 C 0.000000 22 O 3.406777 0.000000 23 O 1.220327 4.439516 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 0.861841 -0.565530 1.498730 2 1 0 0.349940 -1.027723 2.356857 3 6 0 0.907281 0.833056 1.383521 4 1 0 0.443698 1.475137 2.147619 5 6 0 1.262225 -1.345826 0.407336 6 1 0 1.045021 -2.426354 0.399741 7 6 0 1.359157 1.357635 0.180146 8 1 0 1.261148 2.431369 -0.048987 9 6 0 2.355502 -0.871985 -0.484086 10 1 0 2.262303 -1.329363 -1.504676 11 1 0 3.331837 -1.248784 -0.065874 12 6 0 2.418779 0.644806 -0.581843 13 1 0 3.404900 0.984924 -0.154043 14 1 0 2.393505 0.971476 -1.654792 15 8 0 -2.170615 0.014240 0.213402 16 6 0 -0.293355 -0.725782 -1.008607 17 6 0 -0.281261 0.678239 -1.032217 18 1 0 0.137838 -1.396170 -1.754638 19 1 0 0.131162 1.305222 -1.827439 20 6 0 -1.490163 -1.140526 -0.227655 21 6 0 -1.459702 1.138100 -0.250138 22 8 0 -1.989174 -2.211097 0.079513 23 8 0 -1.915608 2.227749 0.056474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2538827 0.8530699 0.6487476 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1518366291 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998900 0.042618 -0.005358 0.018810 Ang= 5.38 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) = -0.505308376013E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-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 0.004908172 -0.004858020 -0.004370075 2 1 0.000340106 -0.000456157 0.000613216 3 6 -0.004076086 -0.006341842 -0.002700212 4 1 -0.000203723 -0.000651205 0.000053026 5 6 -0.006023833 0.009003123 0.003409565 6 1 0.000528977 0.000117439 0.000293845 7 6 0.002230579 0.002565708 0.002498090 8 1 -0.001749748 0.001745514 0.000503476 9 6 -0.000788802 0.000198787 0.001301857 10 1 -0.000016867 0.000537587 -0.000261388 11 1 -0.000719056 0.000023770 -0.000250260 12 6 0.003570647 -0.001453940 0.002378785 13 1 0.001777066 -0.000034981 -0.000206882 14 1 0.000181124 -0.001384483 0.000160427 15 8 -0.000478663 -0.001059564 0.000482928 16 6 -0.002844281 0.000892754 -0.001053065 17 6 0.004626904 -0.002098101 -0.002340433 18 1 0.000058612 -0.000253927 0.000576503 19 1 0.000650899 -0.000205768 -0.000392187 20 6 -0.000098382 0.000913673 -0.000428233 21 6 -0.002272316 0.001931103 -0.000126247 22 8 -0.000029027 0.000237967 0.000396851 23 8 0.000427696 0.000630563 -0.000539586 ------------------------------------------------------------------- Cartesian Forces: Max 0.009003123 RMS 0.002314088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010366119 RMS 0.001287371 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10013 -0.00125 0.00360 0.00669 0.00822 Eigenvalues --- 0.01081 0.01226 0.01571 0.01627 0.01899 Eigenvalues --- 0.02172 0.02435 0.02825 0.03094 0.03168 Eigenvalues --- 0.03385 0.03544 0.03763 0.03928 0.03948 Eigenvalues --- 0.04055 0.04232 0.04388 0.04487 0.05613 Eigenvalues --- 0.05784 0.06220 0.06512 0.06699 0.07389 Eigenvalues --- 0.08510 0.10085 0.10188 0.10728 0.11338 Eigenvalues --- 0.12138 0.12910 0.15450 0.17626 0.22101 Eigenvalues --- 0.23287 0.27714 0.29459 0.30425 0.32508 Eigenvalues --- 0.37463 0.39097 0.39233 0.39902 0.40065 Eigenvalues --- 0.40336 0.40513 0.40830 0.40961 0.41152 Eigenvalues --- 0.43879 0.44412 0.47481 0.51219 0.71094 Eigenvalues --- 0.71918 0.94907 0.96258 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.61266 0.58538 -0.13857 0.13322 -0.13127 D85 R19 D15 R5 D6 1 0.12039 -0.11948 0.11693 -0.11400 -0.11296 RFO step: Lambda0=6.404649806D-05 Lambda=-1.80234032D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06698284 RMS(Int)= 0.00307621 Iteration 2 RMS(Cart)= 0.00367857 RMS(Int)= 0.00084779 Iteration 3 RMS(Cart)= 0.00000657 RMS(Int)= 0.00084777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08046 -0.00041 0.00000 0.00026 0.00026 2.08072 R2 2.65329 -0.00363 0.00000 -0.02161 -0.02172 2.63156 R3 2.64583 -0.01037 0.00000 -0.03390 -0.03391 2.61191 R4 2.07958 -0.00047 0.00000 0.00071 0.00071 2.08029 R5 2.62358 0.00264 0.00000 0.00304 0.00296 2.62654 R6 2.08280 -0.00046 0.00000 -0.00036 -0.00036 2.08244 R7 2.81208 0.00131 0.00000 0.00240 0.00232 2.81440 R8 4.14414 0.00057 0.00000 -0.07619 -0.07611 4.06803 R9 2.08300 0.00045 0.00000 -0.00079 -0.00079 2.08221 R10 2.81026 0.00375 0.00000 0.00854 0.00838 2.81864 R11 4.06286 0.00258 0.00000 0.03629 0.03645 4.09931 R12 2.12078 -0.00017 0.00000 -0.00213 -0.00213 2.11865 R13 2.12971 -0.00014 0.00000 0.00039 0.00039 2.13009 R14 2.87475 0.00071 0.00000 0.01092 0.01061 2.88536 R15 2.13056 0.00008 0.00000 -0.00277 -0.00277 2.12779 R16 2.12001 0.00013 0.00000 0.00123 0.00123 2.12124 R17 2.66648 -0.00071 0.00000 -0.00875 -0.00847 2.65801 R18 2.66131 0.00023 0.00000 -0.00009 0.00030 2.66161 R19 2.65369 0.00041 0.00000 0.01128 0.01127 2.66496 R20 2.06310 0.00018 0.00000 0.00125 0.00125 2.06435 R21 2.81198 0.00033 0.00000 -0.00158 -0.00179 2.81019 R22 2.06627 0.00059 0.00000 -0.00195 -0.00195 2.06432 R23 2.81045 0.00298 0.00000 0.01236 0.01233 2.82278 R24 2.30631 -0.00026 0.00000 0.00047 0.00047 2.30678 R25 2.30608 0.00066 0.00000 0.00010 0.00010 2.30619 A1 2.09115 -0.00002 0.00000 0.00661 0.00689 2.09804 A2 2.10202 -0.00064 0.00000 0.00925 0.00950 2.11152 A3 2.07364 0.00077 0.00000 -0.00914 -0.01027 2.06338 A4 2.10666 -0.00129 0.00000 -0.01611 -0.01553 2.09113 A5 2.04657 0.00158 0.00000 0.02553 0.02463 2.07120 A6 2.11588 -0.00025 0.00000 -0.00877 -0.00839 2.10749 A7 2.08907 -0.00044 0.00000 0.00555 0.00550 2.09457 A8 2.09392 0.00085 0.00000 -0.02114 -0.02249 2.07143 A9 1.71417 -0.00040 0.00000 0.01835 0.01899 1.73316 A10 2.04073 -0.00050 0.00000 0.00452 0.00542 2.04615 A11 1.70414 -0.00040 0.00000 -0.01271 -0.01212 1.69202 A12 1.61514 0.00109 0.00000 0.02405 0.02311 1.63826 A13 2.11683 0.00065 0.00000 -0.02481 -0.02497 2.09186 A14 2.08854 -0.00124 0.00000 0.00864 0.00760 2.09614 A15 1.69213 -0.00257 0.00000 -0.00389 -0.00353 1.68860 A16 2.00839 0.00067 0.00000 0.02655 0.02747 2.03586 A17 1.69387 -0.00008 0.00000 0.01235 0.01337 1.70723 A18 1.67423 0.00261 0.00000 -0.03489 -0.03614 1.63810 A19 1.93262 -0.00043 0.00000 0.00200 0.00376 1.93638 A20 1.88359 -0.00129 0.00000 -0.01822 -0.01700 1.86658 A21 1.96768 0.00207 0.00000 0.01789 0.01306 1.98074 A22 1.84746 0.00055 0.00000 0.00640 0.00566 1.85313 A23 1.92983 -0.00099 0.00000 -0.01380 -0.01304 1.91679 A24 1.89776 -0.00001 0.00000 0.00496 0.00718 1.90494 A25 1.99914 -0.00392 0.00000 -0.02005 -0.02444 1.97470 A26 1.85896 0.00159 0.00000 0.00282 0.00434 1.86330 A27 1.91179 0.00194 0.00000 0.01357 0.01455 1.92634 A28 1.88892 0.00079 0.00000 0.02554 0.02767 1.91659 A29 1.92928 0.00085 0.00000 -0.01598 -0.01541 1.91387 A30 1.87000 -0.00111 0.00000 -0.00408 -0.00468 1.86532 A31 1.88259 0.00029 0.00000 0.00327 0.00338 1.88597 A32 1.86235 0.00056 0.00000 0.03072 0.02988 1.89223 A33 1.55823 0.00020 0.00000 0.01363 0.01446 1.57269 A34 1.72425 -0.00100 0.00000 -0.03709 -0.03639 1.68785 A35 2.21311 -0.00049 0.00000 -0.02637 -0.02673 2.18639 A36 1.86965 0.00034 0.00000 0.00180 0.00201 1.87166 A37 2.10034 0.00021 0.00000 0.02000 0.02018 2.12053 A38 1.88918 -0.00146 0.00000 -0.03384 -0.03471 1.85448 A39 1.51188 0.00062 0.00000 -0.00235 -0.00165 1.51023 A40 1.78271 0.00058 0.00000 0.00571 0.00604 1.78875 A41 2.20035 0.00097 0.00000 0.02452 0.02433 2.22468 A42 1.86867 -0.00084 0.00000 -0.00822 -0.00847 1.86020 A43 2.09904 0.00004 0.00000 -0.00003 -0.00013 2.09891 A44 1.90054 0.00045 0.00000 0.00254 0.00203 1.90257 A45 2.02866 -0.00034 0.00000 -0.00017 0.00006 2.02872 A46 2.35383 -0.00011 0.00000 -0.00220 -0.00197 2.35187 A47 1.90321 -0.00025 0.00000 0.00012 -0.00010 1.90311 A48 2.02782 0.00025 0.00000 -0.00071 -0.00060 2.02722 A49 2.35216 0.00001 0.00000 0.00059 0.00070 2.35286 D1 0.00957 -0.00029 0.00000 0.00057 0.00074 0.01031 D2 -2.95472 -0.00049 0.00000 -0.00269 -0.00302 -2.95774 D3 2.95862 0.00028 0.00000 0.04068 0.04148 3.00011 D4 -0.00566 0.00008 0.00000 0.03742 0.03772 0.03206 D5 0.02123 0.00032 0.00000 0.02817 0.02786 0.04910 D6 -2.74575 0.00071 0.00000 0.06068 0.05990 -2.68585 D7 1.83127 -0.00053 0.00000 0.02611 0.02700 1.85826 D8 -2.92659 -0.00032 0.00000 -0.01188 -0.01289 -2.93948 D9 0.58961 0.00006 0.00000 0.02063 0.01915 0.60876 D10 -1.11656 -0.00117 0.00000 -0.01395 -0.01376 -1.13032 D11 2.95601 -0.00069 0.00000 -0.02551 -0.02417 2.93184 D12 -0.59647 -0.00032 0.00000 0.00999 0.01149 -0.58498 D13 1.16463 0.00091 0.00000 -0.03131 -0.03140 1.13323 D14 -0.00728 -0.00078 0.00000 -0.02801 -0.02724 -0.03452 D15 2.72343 -0.00041 0.00000 0.00748 0.00841 2.73185 D16 -1.79866 0.00082 0.00000 -0.03381 -0.03447 -1.83313 D17 -2.70864 -0.00032 0.00000 -0.13392 -0.13355 -2.84218 D18 1.55997 -0.00001 0.00000 -0.13221 -0.13259 1.42738 D19 -0.53621 -0.00041 0.00000 -0.13720 -0.13804 -0.67425 D20 0.79748 0.00005 0.00000 -0.10270 -0.10262 0.69485 D21 -1.21710 0.00036 0.00000 -0.10099 -0.10167 -1.31877 D22 2.96990 -0.00004 0.00000 -0.10597 -0.10711 2.86279 D23 -0.94597 -0.00001 0.00000 -0.10153 -0.10191 -1.04788 D24 -2.96055 0.00031 0.00000 -0.09983 -0.10095 -3.06150 D25 1.22645 -0.00009 0.00000 -0.10481 -0.10640 1.12006 D26 0.90880 0.00108 0.00000 -0.04062 -0.04100 0.86780 D27 -3.13265 0.00076 0.00000 -0.05687 -0.05683 3.09371 D28 -1.02755 0.00094 0.00000 -0.03708 -0.03692 -1.06446 D29 3.03157 0.00042 0.00000 -0.03354 -0.03376 2.99781 D30 -1.00988 0.00010 0.00000 -0.04978 -0.04959 -1.05947 D31 1.09522 0.00028 0.00000 -0.02999 -0.02968 1.06554 D32 -1.19912 0.00006 0.00000 -0.02627 -0.02580 -1.22492 D33 1.04261 -0.00026 0.00000 -0.04251 -0.04164 1.00098 D34 -3.13547 -0.00009 0.00000 -0.02272 -0.02172 3.12599 D35 0.60184 -0.00149 0.00000 -0.13813 -0.13718 0.46466 D36 -1.48562 -0.00123 0.00000 -0.16005 -0.15997 -1.64558 D37 2.78072 -0.00174 0.00000 -0.16354 -0.16418 2.61654 D38 -2.92614 -0.00111 0.00000 -0.11617 -0.11436 -3.04050 D39 1.26958 -0.00085 0.00000 -0.13809 -0.13714 1.13244 D40 -0.74726 -0.00136 0.00000 -0.14158 -0.14136 -0.88862 D41 -1.16945 0.00022 0.00000 -0.11447 -0.11281 -1.28227 D42 3.02627 0.00049 0.00000 -0.13639 -0.13560 2.89067 D43 1.00942 -0.00003 0.00000 -0.13988 -0.13981 0.86961 D44 -1.09355 0.00210 0.00000 -0.01283 -0.01261 -1.10616 D45 2.97336 0.00109 0.00000 -0.03223 -0.03217 2.94119 D46 0.87462 0.00088 0.00000 -0.03202 -0.03202 0.84260 D47 3.04577 0.00203 0.00000 0.01089 0.01100 3.05677 D48 0.82949 0.00102 0.00000 -0.00851 -0.00856 0.82094 D49 -1.26924 0.00081 0.00000 -0.00830 -0.00841 -1.27766 D50 1.01700 0.00087 0.00000 -0.01185 -0.01237 1.00463 D51 -1.19927 -0.00015 0.00000 -0.03125 -0.03193 -1.23120 D52 2.98517 -0.00035 0.00000 -0.03104 -0.03178 2.95340 D53 -0.03787 -0.00026 0.00000 0.17712 0.17693 0.13907 D54 2.03277 -0.00014 0.00000 0.18604 0.18607 2.21885 D55 -2.20749 -0.00054 0.00000 0.18720 0.18781 -2.01967 D56 2.13609 -0.00004 0.00000 0.18247 0.18150 2.31759 D57 -2.07645 0.00008 0.00000 0.19140 0.19064 -1.88581 D58 -0.03353 -0.00032 0.00000 0.19255 0.19238 0.15885 D59 -2.12587 0.00007 0.00000 0.18535 0.18514 -1.94072 D60 -0.05523 0.00019 0.00000 0.19428 0.19429 0.13906 D61 1.98769 -0.00022 0.00000 0.19543 0.19603 2.18372 D62 -0.00139 0.00007 0.00000 0.01704 0.01691 0.01552 D63 -3.12740 -0.00018 0.00000 0.00771 0.00747 -3.11993 D64 0.00980 0.00012 0.00000 0.00416 0.00438 0.01418 D65 -3.13281 0.00019 0.00000 0.00522 0.00551 -3.12730 D66 0.09038 0.00070 0.00000 0.05026 0.05034 0.14072 D67 1.82530 0.00080 0.00000 0.03147 0.03071 1.85601 D68 -1.81975 0.00107 0.00000 0.06245 0.06202 -1.75773 D69 -1.69008 0.00020 0.00000 0.01892 0.01975 -1.67033 D70 0.04484 0.00030 0.00000 0.00014 0.00012 0.04496 D71 2.68297 0.00056 0.00000 0.03111 0.03143 2.71440 D72 1.92362 -0.00007 0.00000 0.02178 0.02224 1.94586 D73 -2.62464 0.00004 0.00000 0.00300 0.00261 -2.62204 D74 0.01349 0.00030 0.00000 0.03398 0.03392 0.04741 D75 1.92254 0.00006 0.00000 -0.01329 -0.01390 1.90864 D76 -1.23877 0.00037 0.00000 -0.00144 -0.00194 -1.24071 D77 -0.00795 -0.00025 0.00000 -0.03272 -0.03273 -0.04068 D78 3.11392 0.00006 0.00000 -0.02087 -0.02076 3.09315 D79 -2.71398 -0.00026 0.00000 -0.01549 -0.01541 -2.72939 D80 0.40789 0.00005 0.00000 -0.00364 -0.00344 0.40445 D81 -1.99825 0.00141 0.00000 0.01342 0.01418 -1.98407 D82 1.14462 0.00132 0.00000 0.01209 0.01276 1.15738 D83 -0.01484 -0.00027 0.00000 -0.02470 -0.02474 -0.03958 D84 3.12803 -0.00035 0.00000 -0.02604 -0.02616 3.10187 D85 2.65829 0.00032 0.00000 0.01280 0.01256 2.67085 D86 -0.48202 0.00024 0.00000 0.01147 0.01114 -0.47088 Item Value Threshold Converged? Maximum Force 0.010366 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.327997 0.001800 NO RMS Displacement 0.067034 0.001200 NO Predicted change in Energy=-1.449993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.652783 1.591975 0.044146 2 1 0 -2.748959 1.653117 -0.039611 3 6 0 -0.908451 2.729954 0.344492 4 1 0 -1.419804 3.691013 0.508003 5 6 0 -0.974162 0.444807 -0.321716 6 1 0 -1.525088 -0.409430 -0.747294 7 6 0 0.475174 2.672325 0.225756 8 1 0 1.068007 3.600370 0.262809 9 6 0 0.341091 0.158336 0.315554 10 1 0 0.914519 -0.603744 -0.273826 11 1 0 0.125515 -0.315213 1.315481 12 6 0 1.199500 1.403432 0.525785 13 1 0 1.527862 1.463491 1.601145 14 1 0 2.131264 1.329040 -0.095759 15 8 0 -1.524975 2.811602 -2.994617 16 6 0 -0.096491 1.132065 -2.163327 17 6 0 0.534413 2.369903 -1.921503 18 1 0 0.416463 0.174494 -2.278634 19 1 0 1.606684 2.567000 -1.852882 20 6 0 -1.374118 1.418884 -2.868196 21 6 0 -0.394659 3.426928 -2.422316 22 8 0 -2.267510 0.734212 -3.340603 23 8 0 -0.380448 4.647118 -2.438571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101070 0.000000 3 C 1.392564 2.166698 0.000000 4 H 2.162267 2.493903 1.100841 0.000000 5 C 1.382164 2.165526 2.381186 3.380071 0.000000 6 H 2.155993 2.500555 3.380528 4.289578 1.101978 7 C 2.393395 3.391790 1.389906 2.169868 2.713326 8 H 3.388829 4.295635 2.161176 2.501507 3.803906 9 C 2.470733 3.450931 2.859268 3.951910 1.489319 10 H 3.393130 4.309217 3.849556 4.950278 2.160757 11 H 2.901035 3.738074 3.359307 4.369195 2.113606 12 C 2.898801 3.996542 2.497195 3.477656 2.522306 13 H 3.543622 4.584674 3.019723 3.852991 3.315907 14 H 3.795751 4.891294 3.375833 4.307381 3.236757 15 O 3.276875 3.401806 3.396531 3.612863 3.612411 16 C 2.739799 3.437623 3.082480 3.928788 2.152710 17 C 3.041837 3.851731 2.710392 3.386266 2.922518 18 H 3.418529 4.149632 3.894427 4.848002 2.415872 19 H 3.895320 4.805701 3.343787 3.999602 3.675451 20 C 2.930759 3.153719 3.501016 4.069813 2.755604 21 C 3.321650 3.790305 2.899135 3.115675 3.693425 22 O 3.545444 3.460163 4.405673 4.926768 3.296996 23 O 4.137224 4.508758 3.420490 3.267522 4.742678 6 7 8 9 10 6 H 0.000000 7 C 3.800669 0.000000 8 H 4.880875 1.101858 0.000000 9 C 2.221403 2.519163 3.518350 0.000000 10 H 2.492712 3.342938 4.241004 1.121140 0.000000 11 H 2.643559 3.199241 4.162715 1.127198 1.797686 12 C 3.511492 1.491561 2.216525 1.526868 2.179300 13 H 4.282932 2.112138 2.562979 2.182796 2.857476 14 H 4.100693 2.156484 2.533383 2.178175 2.290815 15 O 3.927532 3.793521 4.237516 4.634572 5.001842 16 C 2.534215 2.899469 3.651674 2.698978 2.757787 17 C 3.653081 2.169260 2.563199 3.151639 3.420804 18 H 2.540785 3.537594 4.315098 2.595333 2.207480 19 H 4.459759 2.368996 2.415404 3.479296 3.609173 20 C 2.804238 3.816219 4.530568 3.829777 4.007448 21 C 4.336036 2.887614 3.062576 4.326772 4.751450 22 O 2.929908 4.898726 5.685518 4.528126 4.617419 23 O 5.453375 3.424987 3.239006 5.315543 5.825343 11 12 13 14 15 11 H 0.000000 12 C 2.175041 0.000000 13 H 2.282974 1.125979 0.000000 14 H 2.952659 1.122513 1.806005 0.000000 15 O 5.574768 4.668934 5.679635 4.895862 0.000000 16 C 3.774388 2.997425 4.113346 3.045740 2.356365 17 C 4.225530 2.713968 3.770620 2.639445 2.363843 18 H 3.638973 3.160411 4.236674 3.006404 3.352037 19 H 4.532056 2.679131 3.626878 2.212512 3.342257 20 C 4.770654 4.259443 5.329023 4.470144 1.406557 21 C 5.314633 3.914994 4.872310 4.024213 1.408464 22 O 5.339193 5.236122 6.273562 5.498368 2.233072 23 O 6.242887 4.669598 5.486022 4.775680 2.233439 16 17 18 19 20 16 C 0.000000 17 C 1.410234 0.000000 18 H 1.092410 2.227391 0.000000 19 H 2.248604 1.092393 2.705914 0.000000 20 C 1.487090 2.333057 2.258820 3.351748 0.000000 21 C 2.328599 1.493751 3.355128 2.251468 2.278242 22 O 2.501518 3.541201 2.940200 4.536718 1.220694 23 O 3.537229 2.507995 4.545878 2.935749 3.404916 21 22 23 21 C 0.000000 22 O 3.406104 0.000000 23 O 1.220381 4.436834 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 0.816574 -0.537979 1.497484 2 1 0 0.299852 -0.973278 2.366891 3 6 0 0.927043 0.844121 1.367754 4 1 0 0.504425 1.502077 2.142570 5 6 0 1.203710 -1.327588 0.431172 6 1 0 0.955362 -2.401174 0.421590 7 6 0 1.382961 1.366511 0.163144 8 1 0 1.292601 2.446527 -0.035578 9 6 0 2.355960 -0.887066 -0.403291 10 1 0 2.368964 -1.427054 -1.385737 11 1 0 3.293165 -1.199751 0.139340 12 6 0 2.394172 0.620759 -0.640635 13 1 0 3.403370 1.027291 -0.350669 14 1 0 2.258786 0.834408 -1.734280 15 8 0 -2.152269 -0.008335 0.215549 16 6 0 -0.267043 -0.707273 -1.013216 17 6 0 -0.287318 0.702303 -1.051221 18 1 0 0.195449 -1.351961 -1.764107 19 1 0 0.109936 1.351681 -1.834687 20 6 0 -1.461798 -1.144598 -0.243317 21 6 0 -1.466570 1.133639 -0.242144 22 8 0 -1.945778 -2.225778 0.051483 23 8 0 -1.935458 2.210894 0.088003 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546544 0.8625890 0.6551450 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 469.0351190890 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002738 0.001241 -0.001390 Ang= 0.38 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) = -0.503928818029E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 -0.010125811 0.004841736 0.002175910 2 1 -0.000258279 0.000272532 -0.000586418 3 6 -0.000018418 0.007502542 0.000793114 4 1 0.000368136 0.000777787 -0.000017258 5 6 0.005715747 -0.011166597 -0.002583884 6 1 0.000482101 -0.001384146 0.000572595 7 6 0.001801469 -0.000329814 -0.000562107 8 1 0.000568293 -0.000163059 0.000663460 9 6 0.003745196 -0.000726885 0.003537976 10 1 -0.000139162 0.000063302 -0.000825399 11 1 0.000589319 0.000370219 0.000044084 12 6 -0.002316416 -0.000279193 0.000272115 13 1 0.000125308 -0.002027287 -0.000312787 14 1 0.000076399 0.000408430 0.000677927 15 8 -0.000490487 0.001996733 -0.000109045 16 6 0.003529111 0.004170184 -0.001668600 17 6 -0.005292740 0.000084459 -0.000167511 18 1 -0.000877118 -0.000663102 -0.000804655 19 1 0.000129839 -0.001023210 -0.001194832 20 6 0.000159032 -0.001266931 -0.000275829 21 6 0.002025161 -0.000869518 0.000797183 22 8 -0.000308286 -0.000421392 0.000058896 23 8 0.000511607 -0.000166792 -0.000484934 ------------------------------------------------------------------- Cartesian Forces: Max 0.011166597 RMS 0.002625761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012349233 RMS 0.001394416 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10011 0.00036 0.00308 0.00665 0.00814 Eigenvalues --- 0.01078 0.01223 0.01576 0.01627 0.01914 Eigenvalues --- 0.02172 0.02437 0.02833 0.03096 0.03166 Eigenvalues --- 0.03390 0.03543 0.03768 0.03916 0.03951 Eigenvalues --- 0.04067 0.04221 0.04387 0.04504 0.05610 Eigenvalues --- 0.05790 0.06218 0.06513 0.06695 0.07392 Eigenvalues --- 0.08514 0.10078 0.10203 0.10820 0.11336 Eigenvalues --- 0.12040 0.12867 0.15458 0.17478 0.22111 Eigenvalues --- 0.23265 0.27333 0.29423 0.30381 0.32497 Eigenvalues --- 0.37518 0.39061 0.39259 0.39899 0.40066 Eigenvalues --- 0.40336 0.40516 0.40830 0.40971 0.41149 Eigenvalues --- 0.43873 0.44421 0.47383 0.51322 0.71163 Eigenvalues --- 0.72023 0.94908 0.96259 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R3 R2 1 0.61249 0.58454 -0.13984 -0.13330 0.13297 D85 R19 D15 R5 D6 1 0.11913 -0.11852 0.11827 -0.11297 -0.11001 RFO step: Lambda0=1.741232241D-05 Lambda=-2.05697615D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05255443 RMS(Int)= 0.00108685 Iteration 2 RMS(Cart)= 0.00151579 RMS(Int)= 0.00038850 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00038850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08072 0.00032 0.00000 -0.00167 -0.00167 2.07905 R2 2.63156 0.00528 0.00000 0.01192 0.01212 2.64369 R3 2.61191 0.01235 0.00000 0.03627 0.03622 2.64813 R4 2.08029 0.00051 0.00000 -0.00006 -0.00006 2.08023 R5 2.62654 0.00254 0.00000 0.00438 0.00462 2.63117 R6 2.08244 0.00061 0.00000 0.00058 0.00058 2.08302 R7 2.81440 0.00253 0.00000 0.00463 0.00457 2.81898 R8 4.06803 0.00259 0.00000 0.00342 0.00327 4.07130 R9 2.08221 0.00019 0.00000 0.00115 0.00115 2.08336 R10 2.81864 0.00219 0.00000 -0.00419 -0.00420 2.81445 R11 4.09931 0.00191 0.00000 -0.00049 -0.00042 4.09888 R12 2.11865 0.00032 0.00000 0.00051 0.00051 2.11916 R13 2.13009 -0.00023 0.00000 -0.00127 -0.00127 2.12883 R14 2.88536 -0.00129 0.00000 -0.01041 -0.01046 2.87490 R15 2.12779 -0.00037 0.00000 -0.00103 -0.00103 2.12676 R16 2.12124 -0.00034 0.00000 0.00157 0.00157 2.12281 R17 2.65801 0.00218 0.00000 0.00754 0.00762 2.66562 R18 2.66161 0.00057 0.00000 0.00109 0.00108 2.66269 R19 2.66496 -0.00216 0.00000 -0.00440 -0.00457 2.66039 R20 2.06435 0.00025 0.00000 0.00151 0.00151 2.06586 R21 2.81019 0.00029 0.00000 0.00590 0.00596 2.81615 R22 2.06432 -0.00013 0.00000 0.00190 0.00190 2.06622 R23 2.82278 -0.00220 0.00000 -0.01458 -0.01466 2.80812 R24 2.30678 0.00044 0.00000 -0.00036 -0.00036 2.30641 R25 2.30619 -0.00015 0.00000 0.00039 0.00039 2.30658 A1 2.09804 0.00084 0.00000 0.00645 0.00655 2.10459 A2 2.11152 0.00096 0.00000 -0.00481 -0.00463 2.10689 A3 2.06338 -0.00185 0.00000 -0.00363 -0.00404 2.05934 A4 2.09113 0.00150 0.00000 0.01207 0.01209 2.10322 A5 2.07120 -0.00143 0.00000 -0.00828 -0.00840 2.06280 A6 2.10749 -0.00002 0.00000 -0.00282 -0.00278 2.10471 A7 2.09457 -0.00007 0.00000 0.00109 0.00119 2.09576 A8 2.07143 0.00043 0.00000 0.00111 0.00163 2.07306 A9 1.73316 -0.00156 0.00000 -0.04163 -0.04210 1.69107 A10 2.04615 -0.00024 0.00000 -0.01047 -0.01126 2.03489 A11 1.69202 0.00066 0.00000 0.01427 0.01500 1.70701 A12 1.63826 0.00065 0.00000 0.04959 0.04929 1.68755 A13 2.09186 -0.00108 0.00000 0.00300 0.00294 2.09481 A14 2.09614 0.00146 0.00000 0.00381 0.00406 2.10020 A15 1.68860 0.00007 0.00000 -0.00591 -0.00642 1.68218 A16 2.03586 -0.00044 0.00000 -0.01105 -0.01122 2.02464 A17 1.70723 0.00059 0.00000 0.00822 0.00886 1.71609 A18 1.63810 -0.00046 0.00000 0.00954 0.00923 1.64733 A19 1.93638 -0.00040 0.00000 -0.00845 -0.00820 1.92818 A20 1.86658 0.00109 0.00000 0.00204 0.00193 1.86852 A21 1.98074 -0.00100 0.00000 -0.01007 -0.01034 1.97040 A22 1.85313 0.00003 0.00000 0.01083 0.01080 1.86392 A23 1.91679 0.00048 0.00000 0.01341 0.01314 1.92993 A24 1.90494 -0.00011 0.00000 -0.00678 -0.00642 1.89852 A25 1.97470 0.00261 0.00000 0.01559 0.01555 1.99025 A26 1.86330 0.00062 0.00000 0.02212 0.02230 1.88560 A27 1.92634 -0.00111 0.00000 -0.01460 -0.01465 1.91168 A28 1.91659 -0.00149 0.00000 -0.01672 -0.01680 1.89980 A29 1.91387 -0.00088 0.00000 0.00263 0.00247 1.91634 A30 1.86532 0.00014 0.00000 -0.01029 -0.01027 1.85505 A31 1.88597 -0.00056 0.00000 -0.00033 -0.00042 1.88556 A32 1.89223 0.00057 0.00000 0.00286 0.00119 1.89341 A33 1.57269 -0.00074 0.00000 -0.02657 -0.02583 1.54686 A34 1.68785 0.00038 0.00000 0.04658 0.04749 1.73534 A35 2.18639 -0.00009 0.00000 0.01224 0.01232 2.19871 A36 1.87166 0.00004 0.00000 -0.00730 -0.00759 1.86407 A37 2.12053 0.00000 0.00000 -0.01394 -0.01378 2.10674 A38 1.85448 0.00095 0.00000 0.00793 0.00667 1.86115 A39 1.51023 0.00044 0.00000 0.01988 0.02077 1.53100 A40 1.78875 -0.00073 0.00000 -0.01167 -0.01119 1.77757 A41 2.22468 -0.00190 0.00000 -0.02614 -0.02615 2.19853 A42 1.86020 0.00148 0.00000 0.01308 0.01319 1.87339 A43 2.09891 -0.00002 0.00000 0.00358 0.00335 2.10226 A44 1.90257 -0.00080 0.00000 -0.00115 -0.00116 1.90142 A45 2.02872 0.00065 0.00000 0.00158 0.00158 2.03031 A46 2.35187 0.00015 0.00000 -0.00046 -0.00046 2.35141 A47 1.90311 -0.00014 0.00000 -0.00275 -0.00301 1.90010 A48 2.02722 0.00034 0.00000 0.00120 0.00125 2.02847 A49 2.35286 -0.00020 0.00000 0.00156 0.00160 2.35446 D1 0.01031 0.00029 0.00000 0.01194 0.01202 0.02233 D2 -2.95774 -0.00005 0.00000 0.00600 0.00638 -2.95135 D3 3.00011 -0.00001 0.00000 -0.00314 -0.00333 2.99678 D4 0.03206 -0.00034 0.00000 -0.00909 -0.00897 0.02309 D5 0.04910 -0.00016 0.00000 -0.03119 -0.03130 0.01780 D6 -2.68585 -0.00043 0.00000 -0.00620 -0.00625 -2.69210 D7 1.85826 -0.00039 0.00000 -0.04019 -0.03958 1.81868 D8 -2.93948 0.00015 0.00000 -0.01701 -0.01694 -2.95642 D9 0.60876 -0.00012 0.00000 0.00798 0.00810 0.61687 D10 -1.13032 -0.00008 0.00000 -0.02601 -0.02522 -1.15553 D11 2.93184 0.00095 0.00000 0.02095 0.02065 2.95249 D12 -0.58498 0.00068 0.00000 0.00572 0.00562 -0.57936 D13 1.13323 0.00048 0.00000 0.01413 0.01341 1.14663 D14 -0.03452 0.00047 0.00000 0.01343 0.01347 -0.02105 D15 2.73185 0.00019 0.00000 -0.00180 -0.00156 2.73029 D16 -1.83313 -0.00001 0.00000 0.00661 0.00623 -1.82690 D17 -2.84218 0.00079 0.00000 -0.00287 -0.00275 -2.84493 D18 1.42738 0.00034 0.00000 -0.01252 -0.01241 1.41497 D19 -0.67425 0.00035 0.00000 0.00067 0.00049 -0.67376 D20 0.69485 0.00050 0.00000 0.01884 0.01867 0.71352 D21 -1.31877 0.00005 0.00000 0.00918 0.00901 -1.30976 D22 2.86279 0.00005 0.00000 0.02238 0.02190 2.88469 D23 -1.04788 -0.00056 0.00000 -0.02220 -0.02261 -1.07049 D24 -3.06150 -0.00101 0.00000 -0.03186 -0.03228 -3.09378 D25 1.12006 -0.00100 0.00000 -0.01866 -0.01938 1.10068 D26 0.86780 0.00134 0.00000 0.08888 0.08845 0.95626 D27 3.09371 0.00108 0.00000 0.09170 0.09141 -3.09807 D28 -1.06446 0.00100 0.00000 0.07741 0.07683 -0.98764 D29 2.99781 0.00106 0.00000 0.08361 0.08326 3.08107 D30 -1.05947 0.00080 0.00000 0.08643 0.08622 -0.97325 D31 1.06554 0.00072 0.00000 0.07214 0.07164 1.13718 D32 -1.22492 0.00102 0.00000 0.08361 0.08400 -1.14092 D33 1.00098 0.00076 0.00000 0.08643 0.08696 1.08794 D34 3.12599 0.00068 0.00000 0.07214 0.07238 -3.08482 D35 0.46466 0.00087 0.00000 0.00649 0.00663 0.47129 D36 -1.64558 0.00073 0.00000 0.00285 0.00244 -1.64314 D37 2.61654 0.00078 0.00000 0.01020 0.00992 2.62647 D38 -3.04050 0.00045 0.00000 -0.00546 -0.00502 -3.04553 D39 1.13244 0.00031 0.00000 -0.00910 -0.00921 1.12323 D40 -0.88862 0.00036 0.00000 -0.00175 -0.00173 -0.89035 D41 -1.28227 0.00081 0.00000 0.00702 0.00784 -1.27442 D42 2.89067 0.00067 0.00000 0.00337 0.00366 2.89433 D43 0.86961 0.00072 0.00000 0.01072 0.01114 0.88075 D44 -1.10616 -0.00256 0.00000 0.04917 0.04931 -1.05685 D45 2.94119 -0.00085 0.00000 0.06906 0.06889 3.01009 D46 0.84260 -0.00089 0.00000 0.06168 0.06164 0.90424 D47 3.05677 -0.00159 0.00000 0.04562 0.04582 3.10259 D48 0.82094 0.00012 0.00000 0.06551 0.06540 0.88634 D49 -1.27766 0.00008 0.00000 0.05813 0.05815 -1.21951 D50 1.00463 -0.00114 0.00000 0.05387 0.05410 1.05873 D51 -1.23120 0.00056 0.00000 0.07376 0.07368 -1.15752 D52 2.95340 0.00053 0.00000 0.06637 0.06643 3.01982 D53 0.13907 0.00007 0.00000 -0.00365 -0.00374 0.13532 D54 2.21885 0.00153 0.00000 0.02299 0.02300 2.24185 D55 -2.01967 0.00031 0.00000 0.00224 0.00234 -2.01733 D56 2.31759 -0.00083 0.00000 -0.01179 -0.01205 2.30554 D57 -1.88581 0.00063 0.00000 0.01485 0.01469 -1.87112 D58 0.15885 -0.00059 0.00000 -0.00590 -0.00597 0.15288 D59 -1.94072 -0.00059 0.00000 0.00490 0.00469 -1.93603 D60 0.13906 0.00087 0.00000 0.03154 0.03144 0.17050 D61 2.18372 -0.00035 0.00000 0.01079 0.01078 2.19450 D62 0.01552 0.00029 0.00000 0.00048 0.00006 0.01558 D63 -3.11993 0.00045 0.00000 0.00429 0.00362 -3.11631 D64 0.01418 -0.00058 0.00000 -0.01876 -0.01831 -0.00413 D65 -3.12730 -0.00090 0.00000 -0.03536 -0.03477 3.12111 D66 0.14072 -0.00089 0.00000 -0.08399 -0.08425 0.05647 D67 1.85601 -0.00029 0.00000 -0.06181 -0.06246 1.79355 D68 -1.75773 -0.00107 0.00000 -0.07954 -0.07995 -1.83768 D69 -1.67033 -0.00032 0.00000 -0.05731 -0.05709 -1.72743 D70 0.04496 0.00028 0.00000 -0.03513 -0.03530 0.00965 D71 2.71440 -0.00050 0.00000 -0.05286 -0.05279 2.66161 D72 1.94586 -0.00021 0.00000 -0.03340 -0.03336 1.91249 D73 -2.62204 0.00038 0.00000 -0.01122 -0.01157 -2.63361 D74 0.04741 -0.00039 0.00000 -0.02895 -0.02906 0.01835 D75 1.90864 0.00089 0.00000 0.03803 0.03681 1.94545 D76 -1.24071 0.00069 0.00000 0.03324 0.03234 -1.20837 D77 -0.04068 0.00012 0.00000 0.01905 0.01918 -0.02150 D78 3.09315 -0.00008 0.00000 0.01425 0.01471 3.10786 D79 -2.72939 0.00025 0.00000 0.03332 0.03292 -2.69647 D80 0.40445 0.00005 0.00000 0.02852 0.02844 0.43289 D81 -1.98407 -0.00067 0.00000 0.02158 0.02273 -1.96135 D82 1.15738 -0.00027 0.00000 0.04259 0.04357 1.20095 D83 -0.03958 0.00060 0.00000 0.03021 0.03012 -0.00946 D84 3.10187 0.00101 0.00000 0.05121 0.05096 -3.13035 D85 2.67085 -0.00076 0.00000 0.00406 0.00395 2.67481 D86 -0.47088 -0.00035 0.00000 0.02507 0.02480 -0.44608 Item Value Threshold Converged? Maximum Force 0.012349 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.238829 0.001800 NO RMS Displacement 0.052522 0.001200 NO Predicted change in Energy=-1.183460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656525 1.547250 0.033117 2 1 0 -2.751136 1.575733 -0.073791 3 6 0 -0.938650 2.713510 0.318841 4 1 0 -1.462301 3.671282 0.461125 5 6 0 -0.933283 0.397754 -0.312286 6 1 0 -1.457727 -0.485653 -0.711765 7 6 0 0.449357 2.673182 0.216578 8 1 0 1.032911 3.607624 0.258001 9 6 0 0.382208 0.151942 0.346761 10 1 0 0.974336 -0.605963 -0.229892 11 1 0 0.166962 -0.301824 1.355140 12 6 0 1.191787 1.424603 0.545184 13 1 0 1.516317 1.485083 1.621112 14 1 0 2.133313 1.375729 -0.065587 15 8 0 -1.511685 2.886374 -2.984304 16 6 0 -0.145826 1.138099 -2.175994 17 6 0 0.523908 2.351141 -1.927122 18 1 0 0.325957 0.164536 -2.333154 19 1 0 1.607254 2.485679 -1.865640 20 6 0 -1.423504 1.483988 -2.860631 21 6 0 -0.343739 3.447411 -2.430665 22 8 0 -2.352824 0.840489 -3.320954 23 8 0 -0.254065 4.663711 -2.479757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100188 0.000000 3 C 1.398980 2.175730 0.000000 4 H 2.175414 2.517649 1.100810 0.000000 5 C 1.401329 2.179243 2.400224 3.404998 0.000000 6 H 2.174182 2.515796 3.400917 4.319237 1.102286 7 C 2.395019 3.395859 1.392353 2.170355 2.714583 8 H 3.395405 4.307862 2.165686 2.504275 3.807153 9 C 2.490320 3.467260 2.882200 3.975054 1.491739 10 H 3.409828 4.320104 3.870339 4.970868 2.157139 11 H 2.914091 3.752647 3.374691 4.386267 2.116662 12 C 2.896573 3.994072 2.500255 3.478335 2.511094 13 H 3.548594 4.592610 3.038389 3.872622 3.304671 14 H 3.795001 4.888549 3.372596 4.298306 3.228205 15 O 3.304399 3.424194 3.356935 3.534049 3.696952 16 C 2.707358 3.376155 3.055273 3.886454 2.154440 17 C 3.040241 3.842136 2.704577 3.375133 2.923495 18 H 3.382509 4.069974 3.889675 4.827331 2.392485 19 H 3.890782 4.799405 3.362364 4.030095 3.636849 20 C 2.903804 3.088284 3.443232 3.977415 2.813234 21 C 3.377016 3.854036 2.907286 3.108658 3.759721 22 O 3.497733 3.353104 4.330843 4.807343 3.356069 23 O 4.241905 4.643237 3.479094 3.330697 4.832977 6 7 8 9 10 6 H 0.000000 7 C 3.804869 0.000000 8 H 4.888624 1.102467 0.000000 9 C 2.216386 2.525492 3.517533 0.000000 10 H 2.482258 3.350781 4.242145 1.121411 0.000000 11 H 2.635433 3.197927 4.151791 1.126527 1.804627 12 C 3.499846 1.489340 2.207555 1.521333 2.184314 13 H 4.262752 2.126664 2.568450 2.165050 2.844720 14 H 4.096078 2.144461 2.509373 2.175788 2.301592 15 O 4.066683 3.759890 4.184221 4.707435 5.095439 16 C 2.549828 2.904328 3.662282 2.759641 2.843208 17 C 3.667612 2.169036 2.571497 3.166560 3.439178 18 H 2.496633 3.579059 4.366775 2.680535 2.331904 19 H 4.422031 2.389878 2.469511 3.441190 3.554506 20 C 2.915181 3.793547 4.502185 3.914372 4.127750 21 C 4.434477 2.869900 3.024857 4.370494 4.796933 22 O 3.060674 4.870843 5.650589 4.626730 4.766223 23 O 5.575891 3.424505 3.204208 5.361913 5.860063 11 12 13 14 15 11 H 0.000000 12 C 2.164912 0.000000 13 H 2.254892 1.125433 0.000000 14 H 2.949438 1.123344 1.799333 0.000000 15 O 5.640322 4.680044 5.687026 4.907847 0.000000 16 C 3.826242 3.045670 4.159463 3.115246 2.361228 17 C 4.235432 2.723386 3.784825 2.647060 2.355365 18 H 3.721060 3.259181 4.335553 3.142512 3.348032 19 H 4.496448 2.666565 3.628623 2.179202 3.337625 20 C 4.846796 4.294513 5.359904 4.524924 1.410587 21 C 5.352561 3.912195 4.871082 4.002655 1.409034 22 O 5.433237 5.277545 6.309499 5.568601 2.237519 23 O 6.288104 4.661822 5.482250 4.726375 2.234973 16 17 18 19 20 16 C 0.000000 17 C 1.407818 0.000000 18 H 1.093207 2.232776 0.000000 19 H 2.232841 1.093398 2.692210 0.000000 20 C 1.490244 2.327188 2.253840 3.343484 0.000000 21 C 2.331727 1.485993 3.351905 2.247344 2.281621 22 O 2.504066 3.535594 2.934029 4.528444 1.220501 23 O 3.540329 2.501725 4.538777 2.930098 3.409295 21 22 23 21 C 0.000000 22 O 3.409557 0.000000 23 O 1.220589 4.441782 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 0.842145 -0.638667 1.453344 2 1 0 0.331384 -1.163164 2.274587 3 6 0 0.876101 0.759339 1.413735 4 1 0 0.409948 1.352562 2.215340 5 6 0 1.291524 -1.339670 0.326235 6 1 0 1.120435 -2.425683 0.246615 7 6 0 1.327202 1.373564 0.248453 8 1 0 1.201223 2.460460 0.113475 9 6 0 2.433522 -0.784454 -0.456619 10 1 0 2.482111 -1.260436 -1.470839 11 1 0 3.377663 -1.075026 0.084889 12 6 0 2.385882 0.731200 -0.579013 13 1 0 3.379910 1.153039 -0.261900 14 1 0 2.249247 1.021892 -1.655457 15 8 0 -2.162498 -0.025752 0.222284 16 6 0 -0.267597 -0.698739 -1.015391 17 6 0 -0.301380 0.708664 -1.020542 18 1 0 0.173131 -1.333391 -1.788745 19 1 0 0.101148 1.357819 -1.802903 20 6 0 -1.457367 -1.155415 -0.242914 21 6 0 -1.491016 1.125940 -0.233891 22 8 0 -1.928200 -2.243924 0.045339 23 8 0 -1.991840 2.197345 0.067946 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591787 0.8522805 0.6470251 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.1898363898 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.016982 0.000987 -0.010838 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510354392471E-01 A.U. after 15 cycles NFock= 14 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 0.004808832 -0.003201318 -0.001353402 2 1 0.000230162 0.000111292 0.000014533 3 6 -0.002638500 -0.002688837 -0.000750570 4 1 -0.000234730 -0.000347152 -0.000256995 5 6 -0.003723592 0.005814033 0.002102656 6 1 -0.000002551 0.000435433 0.000105455 7 6 -0.000170548 0.000212968 -0.000331294 8 1 -0.000151363 0.000053598 -0.000186343 9 6 -0.002647933 0.001361360 -0.001371238 10 1 0.000230071 0.000783157 -0.000317753 11 1 0.000220909 -0.000876047 -0.000293205 12 6 0.003428792 -0.000758068 -0.000269736 13 1 -0.000243230 0.000586146 0.000352307 14 1 0.000480059 -0.000314123 0.000430127 15 8 -0.000906356 -0.001278006 -0.000175281 16 6 -0.001627794 -0.001376837 -0.000224447 17 6 0.003582045 -0.000460772 0.003624535 18 1 0.000006823 0.000105419 -0.000113553 19 1 -0.000028421 0.000300246 -0.000519299 20 6 0.000408525 0.000971822 0.000418146 21 6 -0.000873159 0.000193531 -0.001372847 22 8 0.000050812 0.000459373 0.000208619 23 8 -0.000198853 -0.000087218 0.000279586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814033 RMS 0.001554149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006418663 RMS 0.000762515 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 --- -0.10008 -0.00237 0.00348 0.00660 0.00809 Eigenvalues --- 0.01079 0.01234 0.01577 0.01641 0.01920 Eigenvalues --- 0.02180 0.02440 0.02870 0.03100 0.03169 Eigenvalues --- 0.03414 0.03559 0.03774 0.03935 0.03945 Eigenvalues --- 0.04083 0.04229 0.04394 0.04526 0.05617 Eigenvalues --- 0.05840 0.06231 0.06513 0.06807 0.07393 Eigenvalues --- 0.08616 0.10083 0.10255 0.10791 0.11327 Eigenvalues --- 0.12064 0.12871 0.15456 0.17533 0.22094 Eigenvalues --- 0.23264 0.27396 0.29415 0.30497 0.32483 Eigenvalues --- 0.37546 0.39077 0.39313 0.39899 0.40065 Eigenvalues --- 0.40337 0.40516 0.40830 0.40970 0.41143 Eigenvalues --- 0.43880 0.44520 0.47380 0.51644 0.71027 Eigenvalues --- 0.71958 0.94907 0.96259 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.61176 0.58529 -0.13731 0.13278 -0.13072 D85 R19 D15 R5 D6 1 0.12016 -0.11944 0.11782 -0.11551 -0.10949 RFO step: Lambda0=7.923942025D-06 Lambda=-3.05713069D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08013073 RMS(Int)= 0.00265836 Iteration 2 RMS(Cart)= 0.00355922 RMS(Int)= 0.00067670 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00067669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07905 -0.00023 0.00000 0.00155 0.00155 2.08060 R2 2.64369 -0.00250 0.00000 -0.00867 -0.00788 2.63581 R3 2.64813 -0.00642 0.00000 -0.04040 -0.04023 2.60790 R4 2.08023 -0.00022 0.00000 -0.00031 -0.00031 2.07992 R5 2.63117 0.00130 0.00000 0.00256 0.00314 2.63431 R6 2.08302 -0.00039 0.00000 0.00021 0.00021 2.08323 R7 2.81898 -0.00090 0.00000 -0.00333 -0.00349 2.81549 R8 4.07130 -0.00133 0.00000 0.01476 0.01446 4.08576 R9 2.08336 -0.00004 0.00000 -0.00013 -0.00013 2.08323 R10 2.81445 0.00064 0.00000 0.01154 0.01161 2.82606 R11 4.09888 -0.00121 0.00000 -0.01218 -0.01228 4.08661 R12 2.11916 -0.00024 0.00000 0.00155 0.00155 2.12071 R13 2.12883 0.00005 0.00000 0.00041 0.00041 2.12924 R14 2.87490 0.00059 0.00000 0.00534 0.00523 2.88013 R15 2.12676 0.00030 0.00000 0.00093 0.00093 2.12769 R16 2.12281 0.00018 0.00000 -0.00175 -0.00175 2.12106 R17 2.66562 -0.00150 0.00000 -0.01190 -0.01155 2.65407 R18 2.66269 0.00024 0.00000 0.00334 0.00368 2.66637 R19 2.66039 0.00080 0.00000 0.00606 0.00495 2.66534 R20 2.06586 -0.00007 0.00000 -0.00046 -0.00046 2.06540 R21 2.81615 -0.00022 0.00000 -0.00328 -0.00340 2.81275 R22 2.06622 -0.00002 0.00000 -0.00272 -0.00272 2.06350 R23 2.80812 0.00153 0.00000 0.01917 0.01905 2.82717 R24 2.30641 -0.00036 0.00000 0.00087 0.00087 2.30729 R25 2.30658 -0.00011 0.00000 -0.00054 -0.00054 2.30604 A1 2.10459 -0.00054 0.00000 -0.00908 -0.00871 2.09588 A2 2.10689 -0.00037 0.00000 0.00434 0.00482 2.11171 A3 2.05934 0.00093 0.00000 0.00243 0.00133 2.06067 A4 2.10322 -0.00057 0.00000 -0.01133 -0.01118 2.09204 A5 2.06280 0.00030 0.00000 0.00714 0.00642 2.06922 A6 2.10471 0.00027 0.00000 0.00143 0.00174 2.10645 A7 2.09576 -0.00024 0.00000 0.00711 0.00741 2.10317 A8 2.07306 0.00031 0.00000 0.02136 0.02031 2.09337 A9 1.69107 0.00072 0.00000 -0.01343 -0.01381 1.67726 A10 2.03489 0.00001 0.00000 -0.01363 -0.01350 2.02139 A11 1.70701 -0.00029 0.00000 0.00158 0.00194 1.70895 A12 1.68755 -0.00063 0.00000 -0.02353 -0.02355 1.66399 A13 2.09481 0.00041 0.00000 -0.00417 -0.00394 2.09086 A14 2.10020 -0.00020 0.00000 0.00052 -0.00006 2.10014 A15 1.68218 -0.00050 0.00000 0.01961 0.01930 1.70147 A16 2.02464 -0.00011 0.00000 -0.00002 0.00033 2.02497 A17 1.71609 -0.00009 0.00000 0.00057 0.00106 1.71715 A18 1.64733 0.00030 0.00000 -0.01109 -0.01139 1.63594 A19 1.92818 -0.00008 0.00000 -0.00302 -0.00217 1.92601 A20 1.86852 -0.00075 0.00000 -0.00516 -0.00472 1.86380 A21 1.97040 0.00155 0.00000 0.03187 0.02946 1.99986 A22 1.86392 0.00018 0.00000 -0.00549 -0.00586 1.85806 A23 1.92993 -0.00087 0.00000 -0.02703 -0.02591 1.90401 A24 1.89852 -0.00010 0.00000 0.00786 0.00796 1.90648 A25 1.99025 -0.00254 0.00000 -0.02894 -0.03101 1.95924 A26 1.88560 0.00051 0.00000 -0.00493 -0.00433 1.88127 A27 1.91168 0.00092 0.00000 0.01686 0.01763 1.92932 A28 1.89980 0.00073 0.00000 0.01621 0.01642 1.91622 A29 1.91634 0.00095 0.00000 0.00475 0.00567 1.92201 A30 1.85505 -0.00045 0.00000 -0.00240 -0.00278 1.85227 A31 1.88556 -0.00026 0.00000 -0.00360 -0.00375 1.88181 A32 1.89341 -0.00029 0.00000 -0.01548 -0.01781 1.87560 A33 1.54686 0.00053 0.00000 0.00337 0.00433 1.55120 A34 1.73534 -0.00062 0.00000 -0.00027 0.00084 1.73619 A35 2.19871 -0.00001 0.00000 0.00924 0.00949 2.20819 A36 1.86407 0.00032 0.00000 0.00884 0.00881 1.87288 A37 2.10674 -0.00018 0.00000 -0.01299 -0.01306 2.09369 A38 1.86115 -0.00027 0.00000 0.01749 0.01403 1.87518 A39 1.53100 0.00005 0.00000 0.04955 0.04996 1.58095 A40 1.77757 0.00058 0.00000 -0.06523 -0.06395 1.71362 A41 2.19853 0.00097 0.00000 0.01155 0.01073 2.20926 A42 1.87339 -0.00129 0.00000 -0.01700 -0.01706 1.85633 A43 2.10226 0.00021 0.00000 0.00111 0.00206 2.10432 A44 1.90142 0.00075 0.00000 0.00552 0.00497 1.90639 A45 2.03031 -0.00073 0.00000 -0.00571 -0.00545 2.02486 A46 2.35141 -0.00002 0.00000 0.00026 0.00052 2.35193 A47 1.90010 0.00049 0.00000 0.00720 0.00660 1.90669 A48 2.02847 -0.00030 0.00000 -0.00169 -0.00145 2.02702 A49 2.35446 -0.00019 0.00000 -0.00523 -0.00499 2.34946 D1 0.02233 -0.00016 0.00000 -0.01817 -0.01817 0.00416 D2 -2.95135 -0.00015 0.00000 0.00011 0.00069 -2.95067 D3 2.99678 -0.00011 0.00000 -0.03319 -0.03392 2.96285 D4 0.02309 -0.00010 0.00000 -0.01491 -0.01507 0.00803 D5 0.01780 -0.00006 0.00000 -0.02186 -0.02149 -0.00369 D6 -2.69210 -0.00025 0.00000 -0.05677 -0.05719 -2.74929 D7 1.81868 -0.00001 0.00000 -0.02652 -0.02596 1.79272 D8 -2.95642 -0.00009 0.00000 -0.00548 -0.00422 -2.96064 D9 0.61687 -0.00028 0.00000 -0.04039 -0.03992 0.57694 D10 -1.15553 -0.00005 0.00000 -0.01014 -0.00870 -1.16423 D11 2.95249 -0.00027 0.00000 0.00179 0.00088 2.95337 D12 -0.57936 0.00003 0.00000 -0.00902 -0.00968 -0.58904 D13 1.14663 0.00004 0.00000 -0.01001 -0.01132 1.13531 D14 -0.02105 -0.00018 0.00000 0.02136 0.02119 0.00014 D15 2.73029 0.00012 0.00000 0.01055 0.01062 2.74091 D16 -1.82690 0.00013 0.00000 0.00956 0.00898 -1.81793 D17 -2.84493 0.00007 0.00000 0.11955 0.12039 -2.72454 D18 1.41497 0.00032 0.00000 0.13057 0.13109 1.54606 D19 -0.67376 0.00001 0.00000 0.10533 0.10639 -0.56738 D20 0.71352 -0.00004 0.00000 0.08115 0.08166 0.79519 D21 -1.30976 0.00020 0.00000 0.09217 0.09237 -1.21740 D22 2.88469 -0.00011 0.00000 0.06693 0.06766 2.95236 D23 -1.07049 0.00062 0.00000 0.09512 0.09468 -0.97581 D24 -3.09378 0.00086 0.00000 0.10613 0.10538 -2.98840 D25 1.10068 0.00056 0.00000 0.08090 0.08068 1.18135 D26 0.95626 0.00001 0.00000 0.10948 0.10920 1.06545 D27 -3.09807 0.00015 0.00000 0.11728 0.11709 -2.98097 D28 -0.98764 0.00001 0.00000 0.10466 0.10467 -0.88297 D29 3.08107 -0.00013 0.00000 0.11402 0.11406 -3.08805 D30 -0.97325 0.00000 0.00000 0.12182 0.12195 -0.85129 D31 1.13718 -0.00013 0.00000 0.10921 0.10953 1.24671 D32 -1.14092 -0.00032 0.00000 0.09517 0.09559 -1.04533 D33 1.08794 -0.00018 0.00000 0.10298 0.10349 1.19143 D34 -3.08482 -0.00032 0.00000 0.09036 0.09106 -2.99376 D35 0.47129 -0.00066 0.00000 0.07510 0.07453 0.54582 D36 -1.64314 -0.00030 0.00000 0.07681 0.07655 -1.56659 D37 2.62647 -0.00053 0.00000 0.07344 0.07290 2.69936 D38 -3.04553 -0.00026 0.00000 0.06380 0.06343 -2.98210 D39 1.12323 0.00010 0.00000 0.06551 0.06545 1.18868 D40 -0.89035 -0.00013 0.00000 0.06214 0.06180 -0.82855 D41 -1.27442 -0.00022 0.00000 0.05875 0.05884 -1.21558 D42 2.89433 0.00014 0.00000 0.06046 0.06086 2.95519 D43 0.88075 -0.00009 0.00000 0.05709 0.05721 0.93796 D44 -1.05685 0.00129 0.00000 0.11745 0.11816 -0.93869 D45 3.01009 0.00028 0.00000 0.08511 0.08476 3.09485 D46 0.90424 0.00001 0.00000 0.07815 0.07846 0.98270 D47 3.10259 0.00100 0.00000 0.11691 0.11722 -3.06338 D48 0.88634 -0.00001 0.00000 0.08458 0.08382 0.97016 D49 -1.21951 -0.00028 0.00000 0.07761 0.07752 -1.14198 D50 1.05873 0.00106 0.00000 0.11910 0.11901 1.17775 D51 -1.15752 0.00006 0.00000 0.08676 0.08561 -1.07191 D52 3.01982 -0.00022 0.00000 0.07980 0.07931 3.09914 D53 0.13532 -0.00029 0.00000 -0.12157 -0.12118 0.01414 D54 2.24185 -0.00079 0.00000 -0.13534 -0.13552 2.10632 D55 -2.01733 -0.00039 0.00000 -0.12640 -0.12616 -2.14349 D56 2.30554 0.00008 0.00000 -0.12261 -0.12251 2.18303 D57 -1.87112 -0.00042 0.00000 -0.13639 -0.13685 -2.00797 D58 0.15288 -0.00002 0.00000 -0.12744 -0.12749 0.02540 D59 -1.93603 -0.00025 0.00000 -0.14008 -0.13962 -2.07565 D60 0.17050 -0.00075 0.00000 -0.15385 -0.15396 0.01653 D61 2.19450 -0.00035 0.00000 -0.14490 -0.14460 2.04990 D62 0.01558 -0.00012 0.00000 -0.01036 -0.01067 0.00492 D63 -3.11631 -0.00019 0.00000 -0.01631 -0.01667 -3.13298 D64 -0.00413 -0.00001 0.00000 -0.02036 -0.02029 -0.02443 D65 3.12111 0.00033 0.00000 -0.00640 -0.00618 3.11494 D66 0.05647 0.00045 0.00000 -0.11982 -0.11973 -0.06326 D67 1.79355 0.00073 0.00000 -0.03643 -0.03705 1.75651 D68 -1.83768 0.00046 0.00000 -0.04658 -0.04670 -1.88437 D69 -1.72743 -0.00001 0.00000 -0.11632 -0.11555 -1.84298 D70 0.00965 0.00026 0.00000 -0.03292 -0.03286 -0.02321 D71 2.66161 -0.00001 0.00000 -0.04308 -0.04252 2.61909 D72 1.91249 -0.00023 0.00000 -0.12266 -0.12239 1.79010 D73 -2.63361 0.00005 0.00000 -0.03926 -0.03971 -2.67332 D74 0.01835 -0.00022 0.00000 -0.04942 -0.04936 -0.03101 D75 1.94545 -0.00027 0.00000 0.02402 0.02253 1.96798 D76 -1.20837 -0.00018 0.00000 0.03149 0.03009 -1.17828 D77 -0.02150 0.00020 0.00000 0.03827 0.03892 0.01742 D78 3.10786 0.00029 0.00000 0.04573 0.04648 -3.12885 D79 -2.69647 -0.00005 0.00000 0.02513 0.02541 -2.67106 D80 0.43289 0.00004 0.00000 0.03260 0.03297 0.46586 D81 -1.96135 0.00066 0.00000 0.05895 0.05988 -1.90147 D82 1.20095 0.00023 0.00000 0.04117 0.04199 1.24294 D83 -0.00946 0.00015 0.00000 0.04489 0.04468 0.03522 D84 -3.13035 -0.00028 0.00000 0.02711 0.02679 -3.10356 D85 2.67481 0.00019 0.00000 0.03932 0.03910 2.71391 D86 -0.44608 -0.00024 0.00000 0.02153 0.02122 -0.42487 Item Value Threshold Converged? Maximum Force 0.006419 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.315452 0.001800 NO RMS Displacement 0.079927 0.001200 NO Predicted change in Energy=-1.882255D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.665880 1.499546 0.022017 2 1 0 -2.760459 1.507440 -0.096517 3 6 0 -0.981646 2.687887 0.277285 4 1 0 -1.538590 3.633259 0.363937 5 6 0 -0.925120 0.378445 -0.292497 6 1 0 -1.420428 -0.532823 -0.666052 7 6 0 0.409817 2.686994 0.192968 8 1 0 0.960484 3.641791 0.213205 9 6 0 0.421608 0.182775 0.313982 10 1 0 1.046821 -0.488782 -0.332182 11 1 0 0.264358 -0.365250 1.285832 12 6 0 1.189219 1.471697 0.582924 13 1 0 1.425908 1.552462 1.680722 14 1 0 2.177688 1.450497 0.051603 15 8 0 -1.481265 2.944331 -2.923729 16 6 0 -0.187626 1.114405 -2.186990 17 6 0 0.563515 2.279130 -1.925190 18 1 0 0.209302 0.117590 -2.395261 19 1 0 1.651633 2.353464 -1.871872 20 6 0 -1.473739 1.545346 -2.799910 21 6 0 -0.254153 3.428715 -2.423293 22 8 0 -2.471266 0.966827 -3.201165 23 8 0 -0.087135 4.635934 -2.485500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101007 0.000000 3 C 1.394808 2.167339 0.000000 4 H 2.164681 2.494812 1.100648 0.000000 5 C 1.380041 2.163679 2.379363 3.376547 0.000000 6 H 2.159678 2.506537 3.384580 4.293143 1.102398 7 C 2.397451 3.394967 1.394015 2.172772 2.710560 8 H 3.394636 4.300791 2.164696 2.503631 3.802718 9 C 2.485304 3.471138 2.871594 3.968717 1.489893 10 H 3.381960 4.305325 3.818030 4.915299 2.154579 11 H 2.966566 3.816723 3.448382 4.482030 2.111649 12 C 2.909808 4.007852 2.507028 3.487298 2.536137 13 H 3.509025 4.548217 3.009177 3.853815 3.286220 14 H 3.843995 4.940696 3.400508 4.321195 3.300775 15 O 3.286168 3.419666 3.249903 3.359562 3.717049 16 C 2.685755 3.338266 3.029680 3.831052 2.162091 17 C 3.060975 3.871480 2.721305 3.390076 2.914503 18 H 3.356984 4.004421 3.894519 4.798774 2.403451 19 H 3.914318 4.830549 3.415388 4.100518 3.610372 20 C 2.828831 2.994230 3.319138 3.791241 2.819532 21 C 3.419679 3.922595 2.893301 3.075755 3.780825 22 O 3.364720 3.164606 4.156998 4.548593 3.346209 23 O 4.314742 4.758295 3.496858 3.351323 4.861861 6 7 8 9 10 6 H 0.000000 7 C 3.801964 0.000000 8 H 4.885615 1.102398 0.000000 9 C 2.205820 2.507169 3.502190 0.000000 10 H 2.490126 3.281328 4.167318 1.122234 0.000000 11 H 2.583880 3.245259 4.206126 1.126745 1.801521 12 C 3.519701 1.495486 2.213214 1.524098 2.168219 13 H 4.237616 2.129088 2.595288 2.180055 2.891741 14 H 4.170734 2.162008 2.511866 2.181691 2.277489 15 O 4.146252 3.654615 4.035956 4.661532 4.989349 16 C 2.558596 2.914477 3.669710 2.737510 2.744883 17 C 3.664497 2.162538 2.566547 3.070624 3.229954 18 H 2.463579 3.652530 4.448411 2.718330 2.307688 19 H 4.384315 2.432472 2.546570 3.317048 3.288588 20 C 2.979090 3.715974 4.404473 3.891692 4.071927 21 C 4.487970 2.799255 2.910647 4.299471 4.627317 22 O 3.127301 4.772815 5.530847 4.619494 4.767264 23 O 5.639513 3.349555 3.060855 5.284556 5.673213 11 12 13 14 15 11 H 0.000000 12 C 2.173436 0.000000 13 H 2.276567 1.125924 0.000000 14 H 2.912232 1.122418 1.797108 0.000000 15 O 5.632134 4.647230 5.620491 4.946926 0.000000 16 C 3.801863 3.113805 4.213619 3.273984 2.359007 17 C 4.170481 2.708152 3.778144 2.683263 2.370801 18 H 3.713033 3.415176 4.489168 3.411500 3.335829 19 H 4.391701 2.649031 3.648765 2.189028 3.357168 20 C 4.833699 4.305849 5.337047 4.633902 1.404473 21 C 5.331101 3.866598 4.815171 3.994034 1.410981 22 O 5.421367 5.288987 6.274055 5.694490 2.228810 23 O 6.273622 4.588757 5.399491 4.659755 2.235433 16 17 18 19 20 16 C 0.000000 17 C 1.410439 0.000000 18 H 1.092963 2.240243 0.000000 19 H 2.239965 1.091957 2.711713 0.000000 20 C 1.488445 2.335375 2.243848 3.358908 0.000000 21 C 2.327294 1.496073 3.343520 2.256602 2.275150 22 O 2.503067 3.544030 2.925087 4.548416 1.220963 23 O 3.535586 2.508349 4.528956 2.934198 3.401949 21 22 23 21 C 0.000000 22 O 3.403171 0.000000 23 O 1.220303 4.433802 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 0.837926 -0.792918 1.384802 2 1 0 0.328028 -1.406591 2.143503 3 6 0 0.800369 0.598746 1.470541 4 1 0 0.263180 1.082430 2.300543 5 6 0 1.330220 -1.359062 0.226510 6 1 0 1.223277 -2.440825 0.043118 7 6 0 1.250777 1.345799 0.383194 8 1 0 1.068398 2.432557 0.351968 9 6 0 2.416500 -0.676757 -0.531274 10 1 0 2.401434 -0.995446 -1.607201 11 1 0 3.392003 -1.043813 -0.103235 12 6 0 2.378728 0.845280 -0.461606 13 1 0 3.338739 1.230496 -0.016978 14 1 0 2.318407 1.277790 -1.495587 15 8 0 -2.136248 -0.017409 0.222140 16 6 0 -0.269594 -0.679479 -1.059336 17 6 0 -0.266766 0.730638 -1.029324 18 1 0 0.129291 -1.313925 -1.854910 19 1 0 0.152050 1.396827 -1.786394 20 6 0 -1.438279 -1.137098 -0.259193 21 6 0 -1.470392 1.137741 -0.239523 22 8 0 -1.896662 -2.226409 0.047462 23 8 0 -1.971058 2.206712 0.069952 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2588274 0.8675919 0.6569781 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 469.4117928865 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999643 -0.026112 0.003819 -0.004160 Ang= -3.06 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) = -0.507222938424E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.008596446 0.007934023 0.001559636 2 1 -0.000564042 -0.000205484 0.000628291 3 6 0.004033194 0.005119573 0.000292442 4 1 0.000385990 0.000557695 0.000671822 5 6 0.007815543 -0.011729948 -0.002575854 6 1 -0.000471355 -0.000222137 -0.000184379 7 6 0.002340900 -0.001356871 0.001894086 8 1 -0.000007405 0.000017106 -0.000363897 9 6 0.003941500 -0.002665483 0.001921957 10 1 -0.000809451 -0.000707960 -0.000683346 11 1 0.000681015 0.000274410 0.000195687 12 6 -0.006206941 0.002380884 -0.001138702 13 1 -0.000944081 -0.000513344 -0.000322190 14 1 -0.000557277 0.000349678 -0.000074371 15 8 0.003140958 0.003205474 0.000636098 16 6 0.003087989 0.000564538 0.000403545 17 6 -0.008429704 0.001716383 -0.005370859 18 1 0.000689539 0.000036550 0.001174195 19 1 -0.000241562 0.000004793 0.000611571 20 6 -0.000951660 -0.001966355 -0.000950595 21 6 0.001690692 -0.001666206 0.002096943 22 8 -0.000153163 -0.001037102 -0.000370265 23 8 0.000125767 -0.000090217 -0.000051814 ------------------------------------------------------------------- Cartesian Forces: Max 0.011729948 RMS 0.003018208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013186558 RMS 0.001498119 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 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09902 -0.00358 0.00217 0.00648 0.00828 Eigenvalues --- 0.01090 0.01426 0.01516 0.01736 0.01931 Eigenvalues --- 0.02178 0.02487 0.02898 0.03111 0.03138 Eigenvalues --- 0.03433 0.03559 0.03736 0.03878 0.03953 Eigenvalues --- 0.04083 0.04248 0.04381 0.04515 0.05611 Eigenvalues --- 0.05851 0.06221 0.06530 0.06877 0.07403 Eigenvalues --- 0.08678 0.10056 0.10254 0.10736 0.11466 Eigenvalues --- 0.12184 0.12878 0.15452 0.17806 0.22211 Eigenvalues --- 0.23275 0.27814 0.29433 0.30695 0.32489 Eigenvalues --- 0.37808 0.39134 0.39477 0.39901 0.40064 Eigenvalues --- 0.40335 0.40523 0.40834 0.40959 0.41139 Eigenvalues --- 0.43895 0.44704 0.47521 0.52263 0.70843 Eigenvalues --- 0.71827 0.94920 0.96257 Eigenvectors required to have negative eigenvalues: R8 R11 D73 D85 R2 1 0.60042 0.59304 -0.14809 0.13182 0.13177 R3 R19 D86 R5 D15 1 -0.12336 -0.12051 0.11714 -0.11633 0.11400 RFO step: Lambda0=2.156498102D-06 Lambda=-4.53703982D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06099947 RMS(Int)= 0.00214292 Iteration 2 RMS(Cart)= 0.00251587 RMS(Int)= 0.00082003 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00082003 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08060 0.00049 0.00000 0.00017 0.00017 2.08078 R2 2.63581 0.00397 0.00000 0.01552 0.01399 2.64979 R3 2.60790 0.01319 0.00000 0.04283 0.04226 2.65016 R4 2.07992 0.00034 0.00000 0.00013 0.00013 2.08006 R5 2.63431 -0.00208 0.00000 0.00400 0.00314 2.63745 R6 2.08323 0.00046 0.00000 -0.00193 -0.00193 2.08130 R7 2.81549 0.00055 0.00000 -0.00412 -0.00399 2.81150 R8 4.08576 0.00131 0.00000 0.08036 0.08031 4.16607 R9 2.08323 0.00000 0.00000 0.00233 0.00233 2.08556 R10 2.82606 -0.00258 0.00000 -0.04029 -0.03977 2.78629 R11 4.08661 0.00120 0.00000 -0.02806 -0.02752 4.05909 R12 2.12071 0.00037 0.00000 0.00412 0.00412 2.12483 R13 2.12924 -0.00006 0.00000 -0.00192 -0.00192 2.12732 R14 2.88013 -0.00042 0.00000 -0.00022 0.00046 2.88059 R15 2.12769 -0.00055 0.00000 0.00260 0.00260 2.13029 R16 2.12106 -0.00046 0.00000 -0.00103 -0.00103 2.12003 R17 2.65407 0.00313 0.00000 0.02371 0.02382 2.67789 R18 2.66637 -0.00171 0.00000 -0.01871 -0.01838 2.64798 R19 2.66534 -0.00146 0.00000 -0.01542 -0.01487 2.65047 R20 2.06540 -0.00001 0.00000 -0.00366 -0.00366 2.06174 R21 2.81275 0.00028 0.00000 0.00297 0.00271 2.81546 R22 2.06350 -0.00021 0.00000 0.00481 0.00481 2.06830 R23 2.82717 -0.00410 0.00000 -0.02427 -0.02417 2.80300 R24 2.30729 0.00074 0.00000 -0.00142 -0.00142 2.30586 R25 2.30604 -0.00007 0.00000 0.00168 0.00168 2.30772 A1 2.09588 0.00084 0.00000 -0.00334 -0.00305 2.09284 A2 2.11171 0.00090 0.00000 -0.00421 -0.00406 2.10765 A3 2.06067 -0.00172 0.00000 0.00516 0.00464 2.06530 A4 2.09204 0.00097 0.00000 0.00933 0.00968 2.10172 A5 2.06922 -0.00052 0.00000 -0.00765 -0.00846 2.06076 A6 2.10645 -0.00040 0.00000 -0.00003 0.00039 2.10684 A7 2.10317 0.00037 0.00000 -0.00557 -0.00650 2.09667 A8 2.09337 -0.00039 0.00000 0.01608 0.01537 2.10874 A9 1.67726 -0.00090 0.00000 0.00029 0.00101 1.67827 A10 2.02139 0.00008 0.00000 0.00517 0.00588 2.02727 A11 1.70895 0.00056 0.00000 0.00803 0.00930 1.71825 A12 1.66399 0.00021 0.00000 -0.04993 -0.05162 1.61237 A13 2.09086 -0.00112 0.00000 -0.01241 -0.01308 2.07778 A14 2.10014 0.00064 0.00000 -0.00711 -0.00663 2.09351 A15 1.70147 0.00114 0.00000 -0.03773 -0.03706 1.66441 A16 2.02497 0.00045 0.00000 0.01567 0.01598 2.04095 A17 1.71715 0.00035 0.00000 0.00928 0.00967 1.72682 A18 1.63594 -0.00143 0.00000 0.04077 0.03842 1.67436 A19 1.92601 -0.00020 0.00000 -0.02482 -0.02334 1.90267 A20 1.86380 0.00171 0.00000 0.03884 0.03932 1.90312 A21 1.99986 -0.00300 0.00000 -0.01734 -0.02008 1.97978 A22 1.85806 -0.00047 0.00000 -0.01407 -0.01424 1.84381 A23 1.90401 0.00186 0.00000 0.02220 0.02151 1.92553 A24 1.90648 0.00024 0.00000 -0.00469 -0.00260 1.90388 A25 1.95924 0.00495 0.00000 0.03682 0.03405 1.99329 A26 1.88127 -0.00133 0.00000 -0.01679 -0.01530 1.86596 A27 1.92932 -0.00178 0.00000 -0.00430 -0.00390 1.92542 A28 1.91622 -0.00125 0.00000 -0.02114 -0.01974 1.89647 A29 1.92201 -0.00190 0.00000 -0.00889 -0.00861 1.91340 A30 1.85227 0.00109 0.00000 0.01244 0.01188 1.86414 A31 1.88181 0.00052 0.00000 0.00097 0.00104 1.88286 A32 1.87560 0.00031 0.00000 -0.02949 -0.03086 1.84475 A33 1.55120 -0.00097 0.00000 -0.01180 -0.01112 1.54008 A34 1.73619 0.00131 0.00000 0.00835 0.00864 1.74483 A35 2.20819 0.00007 0.00000 0.01000 0.00881 2.21700 A36 1.87288 -0.00091 0.00000 -0.01122 -0.01056 1.86232 A37 2.09369 0.00066 0.00000 0.01941 0.01930 2.11298 A38 1.87518 0.00085 0.00000 0.04124 0.03932 1.91450 A39 1.58095 -0.00034 0.00000 -0.01733 -0.01633 1.56463 A40 1.71362 -0.00106 0.00000 0.02760 0.02723 1.74085 A41 2.20926 -0.00162 0.00000 -0.01295 -0.01364 2.19562 A42 1.85633 0.00258 0.00000 0.02145 0.02089 1.87722 A43 2.10432 -0.00077 0.00000 -0.03398 -0.03399 2.07033 A44 1.90639 -0.00165 0.00000 -0.00704 -0.00754 1.89885 A45 2.02486 0.00169 0.00000 0.00632 0.00657 2.03143 A46 2.35193 -0.00004 0.00000 0.00071 0.00096 2.35289 A47 1.90669 -0.00053 0.00000 -0.00333 -0.00330 1.90340 A48 2.02702 0.00038 0.00000 0.00379 0.00377 2.03080 A49 2.34946 0.00015 0.00000 -0.00046 -0.00048 2.34899 D1 0.00416 0.00014 0.00000 -0.01210 -0.01235 -0.00819 D2 -2.95067 -0.00012 0.00000 -0.02194 -0.02226 -2.97293 D3 2.96285 0.00034 0.00000 -0.02702 -0.02718 2.93568 D4 0.00803 0.00008 0.00000 -0.03686 -0.03709 -0.02906 D5 -0.00369 0.00039 0.00000 0.00436 0.00372 0.00003 D6 -2.74929 0.00020 0.00000 -0.04233 -0.04334 -2.79263 D7 1.79272 0.00058 0.00000 0.01270 0.01375 1.80647 D8 -2.96064 0.00020 0.00000 0.01931 0.01856 -2.94209 D9 0.57694 0.00001 0.00000 -0.02738 -0.02850 0.54844 D10 -1.16423 0.00039 0.00000 0.02766 0.02859 -1.13564 D11 2.95337 0.00050 0.00000 0.03091 0.03110 2.98447 D12 -0.58904 0.00053 0.00000 0.02348 0.02432 -0.56473 D13 1.13531 -0.00032 0.00000 0.04691 0.04559 1.18089 D14 0.00014 0.00008 0.00000 0.01996 0.02013 0.02027 D15 2.74091 0.00011 0.00000 0.01254 0.01335 2.75426 D16 -1.81793 -0.00074 0.00000 0.03596 0.03462 -1.78330 D17 -2.72454 0.00040 0.00000 0.12018 0.12007 -2.60447 D18 1.54606 0.00010 0.00000 0.12797 0.12770 1.67376 D19 -0.56738 0.00046 0.00000 0.11699 0.11580 -0.45158 D20 0.79519 0.00014 0.00000 0.07812 0.07764 0.87283 D21 -1.21740 -0.00015 0.00000 0.08590 0.08527 -1.13213 D22 2.95236 0.00021 0.00000 0.07492 0.07336 3.02572 D23 -0.97581 -0.00061 0.00000 0.09365 0.09254 -0.88327 D24 -2.98840 -0.00090 0.00000 0.10144 0.10017 -2.88823 D25 1.18135 -0.00054 0.00000 0.09046 0.08826 1.26962 D26 1.06545 -0.00058 0.00000 -0.07489 -0.07376 0.99169 D27 -2.98097 -0.00081 0.00000 -0.07526 -0.07461 -3.05558 D28 -0.88297 -0.00021 0.00000 -0.05704 -0.05641 -0.93938 D29 -3.08805 -0.00029 0.00000 -0.07886 -0.07823 3.11690 D30 -0.85129 -0.00052 0.00000 -0.07923 -0.07908 -0.93038 D31 1.24671 0.00008 0.00000 -0.06102 -0.06088 1.18583 D32 -1.04533 -0.00006 0.00000 -0.08232 -0.08095 -1.12628 D33 1.19143 -0.00029 0.00000 -0.08270 -0.08180 1.10963 D34 -2.99376 0.00030 0.00000 -0.06448 -0.06359 -3.05735 D35 0.54582 0.00119 0.00000 0.07193 0.07254 0.61835 D36 -1.56659 0.00057 0.00000 0.08668 0.08669 -1.47990 D37 2.69936 0.00097 0.00000 0.08368 0.08324 2.78260 D38 -2.98210 0.00087 0.00000 0.05881 0.05962 -2.92248 D39 1.18868 0.00024 0.00000 0.07356 0.07377 1.26245 D40 -0.82855 0.00065 0.00000 0.07055 0.07032 -0.75823 D41 -1.21558 0.00061 0.00000 0.09263 0.09398 -1.12160 D42 2.95519 -0.00002 0.00000 0.10738 0.10813 3.06333 D43 0.93796 0.00039 0.00000 0.10437 0.10468 1.04265 D44 -0.93869 -0.00252 0.00000 -0.09097 -0.09231 -1.03100 D45 3.09485 -0.00085 0.00000 -0.08082 -0.08104 3.01380 D46 0.98270 0.00009 0.00000 -0.04603 -0.04603 0.93667 D47 -3.06338 -0.00173 0.00000 -0.07074 -0.07179 -3.13517 D48 0.97016 -0.00007 0.00000 -0.06059 -0.06053 0.90963 D49 -1.14198 0.00088 0.00000 -0.02580 -0.02552 -1.16750 D50 1.17775 -0.00196 0.00000 -0.09623 -0.09824 1.07951 D51 -1.07191 -0.00029 0.00000 -0.08608 -0.08697 -1.15888 D52 3.09914 0.00065 0.00000 -0.05129 -0.05196 3.04718 D53 0.01414 0.00021 0.00000 -0.12499 -0.12560 -0.11146 D54 2.10632 0.00090 0.00000 -0.13658 -0.13667 1.96965 D55 -2.14349 0.00038 0.00000 -0.13911 -0.13865 -2.28214 D56 2.18303 -0.00078 0.00000 -0.15290 -0.15418 2.02885 D57 -2.00797 -0.00009 0.00000 -0.16449 -0.16525 -2.17322 D58 0.02540 -0.00061 0.00000 -0.16702 -0.16723 -0.14183 D59 -2.07565 -0.00017 0.00000 -0.15996 -0.16073 -2.23638 D60 0.01653 0.00052 0.00000 -0.17155 -0.17180 -0.15526 D61 2.04990 0.00000 0.00000 -0.17408 -0.17377 1.87613 D62 0.00492 0.00018 0.00000 -0.01172 -0.01193 -0.00701 D63 -3.13298 0.00021 0.00000 -0.00979 -0.01001 3.14020 D64 -0.02443 0.00009 0.00000 0.02180 0.02181 -0.00262 D65 3.11494 -0.00043 0.00000 0.02576 0.02586 3.14080 D66 -0.06326 -0.00065 0.00000 0.07837 0.07873 0.01547 D67 1.75651 -0.00122 0.00000 0.08327 0.08249 1.83900 D68 -1.88437 -0.00083 0.00000 0.02320 0.02250 -1.86187 D69 -1.84298 0.00035 0.00000 0.11360 0.11480 -1.72818 D70 -0.02321 -0.00022 0.00000 0.11850 0.11856 0.09535 D71 2.61909 0.00017 0.00000 0.05843 0.05858 2.67767 D72 1.79010 0.00057 0.00000 0.07084 0.07175 1.86185 D73 -2.67332 0.00001 0.00000 0.07573 0.07551 -2.59780 D74 -0.03101 0.00040 0.00000 0.01566 0.01553 -0.01549 D75 1.96798 0.00017 0.00000 -0.03561 -0.03641 1.93157 D76 -1.17828 0.00013 0.00000 -0.03805 -0.03883 -1.21711 D77 0.01742 -0.00042 0.00000 -0.00340 -0.00307 0.01435 D78 -3.12885 -0.00046 0.00000 -0.00583 -0.00549 -3.13434 D79 -2.67106 -0.00005 0.00000 -0.04045 -0.04019 -2.71126 D80 0.46586 -0.00009 0.00000 -0.04288 -0.04261 0.42324 D81 -1.90147 -0.00151 0.00000 -0.08359 -0.08323 -1.98469 D82 1.24294 -0.00086 0.00000 -0.08859 -0.08833 1.15461 D83 0.03522 -0.00030 0.00000 -0.02332 -0.02344 0.01178 D84 -3.10356 0.00036 0.00000 -0.02831 -0.02854 -3.13211 D85 2.71391 -0.00032 0.00000 -0.07307 -0.07290 2.64101 D86 -0.42487 0.00034 0.00000 -0.07806 -0.07800 -0.50287 Item Value Threshold Converged? Maximum Force 0.013187 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.239078 0.001800 NO RMS Displacement 0.060981 0.001200 NO Predicted change in Energy=-3.061538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659693 1.552316 0.060341 2 1 0 -2.755314 1.585281 -0.044281 3 6 0 -0.941683 2.737716 0.273598 4 1 0 -1.465506 3.704176 0.329683 5 6 0 -0.943909 0.387948 -0.253717 6 1 0 -1.475366 -0.508579 -0.609838 7 6 0 0.450848 2.685120 0.196078 8 1 0 1.024366 3.627908 0.211172 9 6 0 0.427181 0.168571 0.280582 10 1 0 1.015219 -0.441333 -0.458697 11 1 0 0.362280 -0.462014 1.210860 12 6 0 1.165212 1.462086 0.605763 13 1 0 1.308782 1.524562 1.722140 14 1 0 2.189098 1.437133 0.147910 15 8 0 -1.487930 2.906571 -2.965110 16 6 0 -0.173763 1.099620 -2.192948 17 6 0 0.519602 2.286347 -1.913439 18 1 0 0.255715 0.108726 -2.347934 19 1 0 1.607734 2.402463 -1.893051 20 6 0 -1.451839 1.494736 -2.848802 21 6 0 -0.306158 3.414389 -2.409190 22 8 0 -2.416293 0.889526 -3.287506 23 8 0 -0.175538 4.628411 -2.429296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101099 0.000000 3 C 1.402209 2.172190 0.000000 4 H 2.177328 2.508618 1.100719 0.000000 5 C 1.402402 2.181435 2.408210 3.407314 0.000000 6 H 2.174948 2.518406 3.406421 4.316260 1.101376 7 C 2.399177 3.398072 1.395678 2.174566 2.724824 8 H 3.396322 4.303901 2.159094 2.493858 3.819368 9 C 2.513623 3.498697 2.911072 4.010633 1.487780 10 H 3.376268 4.300677 3.804217 4.894975 2.137266 11 H 3.077270 3.935249 3.580090 4.634049 2.138586 12 C 2.878491 3.975960 2.485270 3.467544 2.518108 13 H 3.402086 4.431795 2.938470 3.792932 3.204765 14 H 3.851510 4.950363 3.392507 4.304493 3.328337 15 O 3.319166 3.447218 3.288788 3.390034 3.740465 16 C 2.736828 3.393677 3.058906 3.849152 2.204591 17 C 3.030501 3.835404 2.668748 3.313983 2.915556 18 H 3.398900 4.068578 3.900997 4.802030 2.429569 19 H 3.900585 4.808526 3.362482 4.009964 3.640958 20 C 2.917127 3.093960 3.399212 3.870992 2.866608 21 C 3.376086 3.864815 2.838861 2.988225 3.769899 22 O 3.495685 3.334295 4.274546 4.680844 3.409307 23 O 4.226508 4.648030 3.386347 3.182797 4.827532 6 7 8 9 10 6 H 0.000000 7 C 3.815693 0.000000 8 H 4.902371 1.103630 0.000000 9 C 2.207049 2.518079 3.511191 0.000000 10 H 2.496073 3.243756 4.124018 1.124412 0.000000 11 H 2.587286 3.307882 4.262065 1.125730 1.792813 12 C 3.511959 1.474439 2.205974 1.524341 2.185996 13 H 4.162122 2.100431 2.605375 2.166569 2.950757 14 H 4.217615 2.140399 2.481954 2.175133 2.296649 15 O 4.148580 3.714971 4.113482 4.658199 4.874046 16 C 2.605132 2.934518 3.688841 2.710412 2.606884 17 C 3.672994 2.147978 2.562917 3.050778 3.130839 18 H 2.529562 3.626001 4.418652 2.634782 2.109178 19 H 4.430159 2.404733 2.503955 3.332966 3.239695 20 C 3.004461 3.782662 4.477216 3.883616 3.943012 21 C 4.471509 2.809327 2.946555 4.278785 4.518524 22 O 3.163851 4.855926 5.619397 4.619132 4.642050 23 O 5.602557 3.325857 3.068037 5.253274 5.568076 11 12 13 14 15 11 H 0.000000 12 C 2.170946 0.000000 13 H 2.259150 1.127303 0.000000 14 H 2.841459 1.121872 1.805769 0.000000 15 O 5.675330 4.677268 5.630440 5.036931 0.000000 16 C 3.783114 3.123623 4.207900 3.343149 2.363967 17 C 4.164071 2.728113 3.797440 2.785236 2.349654 18 H 3.605845 3.373885 4.436107 3.425182 3.353974 19 H 4.403482 2.706328 3.732250 2.331388 3.314600 20 C 4.858061 4.334056 5.339984 4.715933 1.417077 21 C 5.345847 3.881541 4.821552 4.083456 1.401253 22 O 5.457328 5.320954 6.275031 5.771619 2.243717 23 O 6.281115 4.586372 5.391800 4.734738 2.230292 16 17 18 19 20 16 C 0.000000 17 C 1.402570 0.000000 18 H 1.091028 2.236170 0.000000 19 H 2.227346 1.094500 2.701130 0.000000 20 C 1.489879 2.321235 2.255578 3.331428 0.000000 21 C 2.328614 1.483283 3.353634 2.225619 2.278357 22 O 2.504224 3.529682 2.938038 4.519544 1.220210 23 O 3.536697 2.496916 4.540941 2.902148 3.409523 21 22 23 21 C 0.000000 22 O 3.405737 0.000000 23 O 1.221194 4.442608 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 0.833504 -0.674633 1.460438 2 1 0 0.308654 -1.198921 2.274117 3 6 0 0.826949 0.726757 1.412988 4 1 0 0.293365 1.307905 2.180542 5 6 0 1.303347 -1.376311 0.340784 6 1 0 1.150097 -2.464400 0.265907 7 6 0 1.322436 1.347400 0.265290 8 1 0 1.189148 2.436324 0.144966 9 6 0 2.366553 -0.802508 -0.527452 10 1 0 2.215286 -1.165995 -1.580685 11 1 0 3.364474 -1.212018 -0.205394 12 6 0 2.418999 0.720593 -0.495389 13 1 0 3.382473 1.038038 -0.003701 14 1 0 2.443225 1.119018 -1.543849 15 8 0 -2.155172 0.042081 0.207045 16 6 0 -0.295445 -0.728805 -1.032104 17 6 0 -0.256746 0.673214 -1.025239 18 1 0 0.128528 -1.394052 -1.785785 19 1 0 0.136646 1.306761 -1.826358 20 6 0 -1.492734 -1.128013 -0.240353 21 6 0 -1.431256 1.149470 -0.254632 22 8 0 -1.996516 -2.192377 0.079405 23 8 0 -1.871504 2.248341 0.045332 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559815 0.8629439 0.6533454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.9284080978 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999576 0.024315 -0.001866 0.015884 Ang= 3.34 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) = -0.501466968775E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.008756306 -0.009114908 -0.004944376 2 1 0.000702650 -0.000955151 0.000848157 3 6 0.001869322 -0.004874978 -0.000453190 4 1 -0.000090291 -0.000496091 0.000678896 5 6 -0.008238417 0.012755164 0.004885507 6 1 -0.000532228 0.000464707 -0.000178170 7 6 -0.011662682 0.010261600 -0.000994977 8 1 0.000743573 -0.000674440 -0.000907721 9 6 0.000827303 -0.000114948 -0.000456676 10 1 0.001376622 0.000331864 0.001234063 11 1 -0.001716137 0.000968541 0.000148042 12 6 0.005796551 -0.009904895 0.003825991 13 1 0.001093580 -0.000481811 0.000282453 14 1 0.000667763 -0.000105656 -0.000060604 15 8 -0.005732093 -0.006930419 -0.002260878 16 6 -0.005195222 0.001618405 -0.000031086 17 6 0.011668700 -0.000665018 -0.004937237 18 1 -0.000451220 -0.000269667 -0.000438805 19 1 0.000662858 -0.001438019 0.003182225 20 6 0.000210435 0.001591470 0.000327541 21 6 -0.001977208 0.005475561 0.000894194 22 8 0.000715098 0.001621767 -0.000080885 23 8 0.000504738 0.000936923 -0.000562464 ------------------------------------------------------------------- Cartesian Forces: Max 0.012755164 RMS 0.004173635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014579524 RMS 0.001926718 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 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09921 -0.00075 0.00436 0.00579 0.00824 Eigenvalues --- 0.01089 0.01394 0.01482 0.01803 0.02069 Eigenvalues --- 0.02201 0.02451 0.02910 0.03103 0.03143 Eigenvalues --- 0.03470 0.03597 0.03713 0.03902 0.03939 Eigenvalues --- 0.04083 0.04234 0.04364 0.04482 0.05594 Eigenvalues --- 0.05898 0.06206 0.06526 0.06767 0.07426 Eigenvalues --- 0.08702 0.10103 0.10356 0.10706 0.11366 Eigenvalues --- 0.12260 0.12950 0.15457 0.17858 0.22381 Eigenvalues --- 0.23323 0.28694 0.29561 0.30847 0.32527 Eigenvalues --- 0.37971 0.39183 0.39625 0.39909 0.40066 Eigenvalues --- 0.40335 0.40527 0.40838 0.41014 0.41180 Eigenvalues --- 0.43907 0.44831 0.47645 0.52668 0.70972 Eigenvalues --- 0.71949 0.94941 0.96267 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60451 0.58380 -0.14211 0.13214 -0.12821 D85 R19 D15 R5 D86 1 0.12479 -0.11891 0.11587 -0.11540 0.11002 RFO step: Lambda0=1.686645197D-04 Lambda=-2.48645297D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06217559 RMS(Int)= 0.00289849 Iteration 2 RMS(Cart)= 0.00335962 RMS(Int)= 0.00065579 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00065576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08078 -0.00081 0.00000 -0.00076 -0.00076 2.08002 R2 2.64979 -0.00214 0.00000 -0.00732 -0.00724 2.64255 R3 2.65016 -0.01458 0.00000 -0.01365 -0.01376 2.63639 R4 2.08006 -0.00036 0.00000 -0.00012 -0.00012 2.07994 R5 2.63745 -0.00349 0.00000 -0.00445 -0.00427 2.63318 R6 2.08130 -0.00006 0.00000 0.00114 0.00114 2.08244 R7 2.81150 0.00212 0.00000 0.00359 0.00335 2.81485 R8 4.16607 0.00152 0.00000 -0.06299 -0.06324 4.10283 R9 2.08556 -0.00020 0.00000 -0.00093 -0.00093 2.08463 R10 2.78629 0.01029 0.00000 0.01424 0.01444 2.80072 R11 4.05909 0.00179 0.00000 0.03314 0.03336 4.09245 R12 2.12483 -0.00027 0.00000 -0.00458 -0.00458 2.12025 R13 2.12732 -0.00032 0.00000 0.00204 0.00204 2.12936 R14 2.88059 -0.00217 0.00000 0.00152 0.00149 2.88208 R15 2.13029 0.00039 0.00000 -0.00170 -0.00170 2.12860 R16 2.12003 0.00064 0.00000 0.00137 0.00137 2.12140 R17 2.67789 -0.00424 0.00000 -0.01087 -0.01066 2.66723 R18 2.64798 0.00534 0.00000 0.00708 0.00739 2.65538 R19 2.65047 0.00263 0.00000 0.00849 0.00813 2.65861 R20 2.06174 0.00013 0.00000 0.00230 0.00230 2.06404 R21 2.81546 0.00017 0.00000 -0.00071 -0.00089 2.81458 R22 2.06830 0.00057 0.00000 -0.00189 -0.00189 2.06642 R23 2.80300 0.00664 0.00000 0.00678 0.00677 2.80977 R24 2.30586 -0.00134 0.00000 0.00087 0.00087 2.30673 R25 2.30772 0.00099 0.00000 -0.00037 -0.00037 2.30735 A1 2.09284 -0.00049 0.00000 0.00599 0.00654 2.09938 A2 2.10765 -0.00182 0.00000 0.00116 0.00156 2.10921 A3 2.06530 0.00244 0.00000 -0.00271 -0.00392 2.06138 A4 2.10172 -0.00062 0.00000 -0.00295 -0.00254 2.09918 A5 2.06076 0.00066 0.00000 0.00305 0.00224 2.06301 A6 2.10684 -0.00002 0.00000 -0.00012 0.00032 2.10716 A7 2.09667 -0.00037 0.00000 -0.00086 -0.00079 2.09587 A8 2.10874 0.00079 0.00000 -0.02308 -0.02513 2.08361 A9 1.67827 -0.00046 0.00000 0.02116 0.02203 1.70030 A10 2.02727 -0.00064 0.00000 0.00860 0.00940 2.03667 A11 1.71825 -0.00072 0.00000 -0.01908 -0.01901 1.69924 A12 1.61237 0.00189 0.00000 0.04263 0.04222 1.65459 A13 2.07778 0.00199 0.00000 0.00221 0.00240 2.08018 A14 2.09351 -0.00187 0.00000 0.00382 0.00306 2.09657 A15 1.66441 -0.00086 0.00000 0.01959 0.02002 1.68443 A16 2.04095 -0.00023 0.00000 -0.00178 -0.00124 2.03971 A17 1.72682 -0.00106 0.00000 -0.01716 -0.01707 1.70975 A18 1.67436 0.00214 0.00000 -0.01354 -0.01429 1.66008 A19 1.90267 0.00106 0.00000 0.01875 0.02019 1.92286 A20 1.90312 -0.00152 0.00000 -0.02866 -0.02771 1.87541 A21 1.97978 0.00128 0.00000 0.00492 0.00080 1.98057 A22 1.84381 0.00047 0.00000 0.01253 0.01211 1.85593 A23 1.92553 -0.00127 0.00000 -0.00004 0.00075 1.92627 A24 1.90388 -0.00008 0.00000 -0.00740 -0.00618 1.89770 A25 1.99329 -0.00381 0.00000 -0.00603 -0.00946 1.98383 A26 1.86596 0.00126 0.00000 0.00683 0.00801 1.87397 A27 1.92542 0.00156 0.00000 -0.00360 -0.00269 1.92273 A28 1.89647 0.00064 0.00000 0.00437 0.00537 1.90184 A29 1.91340 0.00139 0.00000 0.00204 0.00306 1.91646 A30 1.86414 -0.00091 0.00000 -0.00325 -0.00377 1.86038 A31 1.88286 0.00017 0.00000 0.00197 0.00194 1.88480 A32 1.84475 -0.00012 0.00000 0.03301 0.03241 1.87715 A33 1.54008 -0.00011 0.00000 0.01848 0.01883 1.55890 A34 1.74483 0.00006 0.00000 -0.02582 -0.02532 1.71951 A35 2.21700 -0.00002 0.00000 -0.01470 -0.01543 2.20157 A36 1.86232 0.00110 0.00000 0.00299 0.00314 1.86547 A37 2.11298 -0.00106 0.00000 -0.00170 -0.00160 2.11139 A38 1.91450 -0.00171 0.00000 -0.03834 -0.03878 1.87571 A39 1.56463 -0.00011 0.00000 -0.03078 -0.03074 1.53389 A40 1.74085 0.00118 0.00000 0.02126 0.02150 1.76235 A41 2.19562 0.00131 0.00000 0.00966 0.00792 2.20354 A42 1.87722 -0.00242 0.00000 -0.00666 -0.00664 1.87058 A43 2.07033 0.00169 0.00000 0.02787 0.02788 2.09821 A44 1.89885 0.00225 0.00000 0.00231 0.00181 1.90065 A45 2.03143 -0.00242 0.00000 -0.00043 -0.00020 2.03123 A46 2.35289 0.00017 0.00000 -0.00194 -0.00171 2.35118 A47 1.90340 -0.00109 0.00000 -0.00019 -0.00049 1.90291 A48 2.03080 0.00067 0.00000 -0.00190 -0.00183 2.02897 A49 2.34899 0.00042 0.00000 0.00212 0.00218 2.35117 D1 -0.00819 0.00001 0.00000 0.01519 0.01500 0.00681 D2 -2.97293 -0.00007 0.00000 0.01529 0.01484 -2.95809 D3 2.93568 0.00057 0.00000 0.04025 0.04027 2.97595 D4 -0.02906 0.00049 0.00000 0.04034 0.04012 0.01105 D5 0.00003 0.00075 0.00000 0.02494 0.02474 0.02477 D6 -2.79263 0.00160 0.00000 0.07443 0.07349 -2.71914 D7 1.80647 -0.00048 0.00000 0.01533 0.01576 1.82223 D8 -2.94209 0.00002 0.00000 -0.00090 -0.00127 -2.94335 D9 0.54844 0.00088 0.00000 0.04859 0.04748 0.59592 D10 -1.13564 -0.00121 0.00000 -0.01051 -0.01025 -1.14589 D11 2.98447 -0.00057 0.00000 -0.03829 -0.03802 2.94645 D12 -0.56473 -0.00089 0.00000 -0.02708 -0.02654 -0.59127 D13 1.18089 0.00073 0.00000 -0.03039 -0.03056 1.15033 D14 0.02027 -0.00058 0.00000 -0.03790 -0.03787 -0.01760 D15 2.75426 -0.00090 0.00000 -0.02669 -0.02640 2.72786 D16 -1.78330 0.00072 0.00000 -0.03000 -0.03042 -1.81373 D17 -2.60447 -0.00033 0.00000 -0.16727 -0.16683 -2.77130 D18 1.67376 -0.00064 0.00000 -0.17680 -0.17675 1.49701 D19 -0.45158 -0.00030 0.00000 -0.14990 -0.14992 -0.60150 D20 0.87283 0.00045 0.00000 -0.11816 -0.11805 0.75478 D21 -1.13213 0.00015 0.00000 -0.12769 -0.12797 -1.26010 D22 3.02572 0.00048 0.00000 -0.10079 -0.10114 2.92458 D23 -0.88327 0.00038 0.00000 -0.11953 -0.11993 -1.00321 D24 -2.88823 0.00008 0.00000 -0.12907 -0.12986 -3.01808 D25 1.26962 0.00042 0.00000 -0.10217 -0.10302 1.16659 D26 0.99169 0.00060 0.00000 -0.03668 -0.03686 0.95483 D27 -3.05558 0.00052 0.00000 -0.04005 -0.03977 -3.09536 D28 -0.93938 -0.00058 0.00000 -0.04014 -0.03992 -0.97930 D29 3.11690 -0.00005 0.00000 -0.03663 -0.03675 3.08014 D30 -0.93038 -0.00014 0.00000 -0.04000 -0.03967 -0.97005 D31 1.18583 -0.00123 0.00000 -0.04010 -0.03982 1.14601 D32 -1.12628 -0.00043 0.00000 -0.02221 -0.02191 -1.14819 D33 1.10963 -0.00052 0.00000 -0.02557 -0.02482 1.08481 D34 -3.05735 -0.00161 0.00000 -0.02567 -0.02497 -3.08232 D35 0.61835 -0.00066 0.00000 -0.08356 -0.08350 0.53485 D36 -1.47990 0.00000 0.00000 -0.09011 -0.08998 -1.56988 D37 2.78260 -0.00044 0.00000 -0.08821 -0.08858 2.69402 D38 -2.92248 -0.00046 0.00000 -0.07170 -0.07149 -2.99397 D39 1.26245 0.00019 0.00000 -0.07825 -0.07796 1.18449 D40 -0.75823 -0.00024 0.00000 -0.07635 -0.07657 -0.83480 D41 -1.12160 -0.00056 0.00000 -0.09913 -0.09895 -1.22055 D42 3.06333 0.00010 0.00000 -0.10569 -0.10543 2.95790 D43 1.04265 -0.00033 0.00000 -0.10379 -0.10403 0.93862 D44 -1.03100 0.00285 0.00000 -0.02166 -0.02122 -1.05222 D45 3.01380 0.00193 0.00000 -0.00786 -0.00813 3.00567 D46 0.93667 0.00012 0.00000 -0.03218 -0.03218 0.90448 D47 -3.13517 0.00122 0.00000 -0.02514 -0.02483 3.12319 D48 0.90963 0.00030 0.00000 -0.01133 -0.01173 0.89790 D49 -1.16750 -0.00151 0.00000 -0.03566 -0.03579 -1.20329 D50 1.07951 0.00116 0.00000 -0.01661 -0.01716 1.06235 D51 -1.15888 0.00024 0.00000 -0.00281 -0.00406 -1.16294 D52 3.04718 -0.00157 0.00000 -0.02714 -0.02812 3.01906 D53 -0.11146 -0.00019 0.00000 0.15806 0.15777 0.04631 D54 1.96965 -0.00058 0.00000 0.16596 0.16563 2.13528 D55 -2.28214 -0.00054 0.00000 0.16566 0.16587 -2.11627 D56 2.02885 0.00114 0.00000 0.18602 0.18542 2.21427 D57 -2.17322 0.00076 0.00000 0.19392 0.19328 -1.97995 D58 -0.14183 0.00080 0.00000 0.19363 0.19352 0.05169 D59 -2.23638 0.00095 0.00000 0.19683 0.19686 -2.03952 D60 -0.15526 0.00056 0.00000 0.20473 0.20471 0.04945 D61 1.87613 0.00060 0.00000 0.20443 0.20496 2.08109 D62 -0.00701 -0.00018 0.00000 0.03336 0.03326 0.02624 D63 3.14020 -0.00017 0.00000 0.04224 0.04212 -3.10087 D64 -0.00262 0.00051 0.00000 -0.02035 -0.02024 -0.02286 D65 3.14080 0.00049 0.00000 -0.03745 -0.03724 3.10356 D66 0.01547 -0.00044 0.00000 0.03988 0.03979 0.05526 D67 1.83900 -0.00129 0.00000 -0.02849 -0.02908 1.80992 D68 -1.86187 0.00011 0.00000 0.03562 0.03514 -1.82673 D69 -1.72818 -0.00018 0.00000 -0.00527 -0.00462 -1.73280 D70 0.09535 -0.00103 0.00000 -0.07364 -0.07349 0.02186 D71 2.67767 0.00037 0.00000 -0.00953 -0.00927 2.66840 D72 1.86185 0.00000 0.00000 0.02526 0.02558 1.88743 D73 -2.59780 -0.00085 0.00000 -0.04311 -0.04329 -2.64110 D74 -0.01549 0.00055 0.00000 0.02101 0.02093 0.00544 D75 1.93157 0.00000 0.00000 -0.00719 -0.00769 1.92388 D76 -1.21711 -0.00002 0.00000 -0.01839 -0.01885 -1.23596 D77 0.01435 -0.00021 0.00000 -0.03401 -0.03399 -0.01964 D78 -3.13434 -0.00024 0.00000 -0.04521 -0.04515 3.10370 D79 -2.71126 -0.00032 0.00000 -0.00152 -0.00127 -2.71253 D80 0.42324 -0.00035 0.00000 -0.01273 -0.01243 0.41081 D81 -1.98469 0.00150 0.00000 0.03415 0.03460 -1.95010 D82 1.15461 0.00153 0.00000 0.05566 0.05604 1.21065 D83 0.01178 -0.00069 0.00000 -0.00119 -0.00125 0.01053 D84 -3.13211 -0.00066 0.00000 0.02032 0.02019 -3.11192 D85 2.64101 0.00058 0.00000 0.05178 0.05177 2.69278 D86 -0.50287 0.00061 0.00000 0.07329 0.07321 -0.42966 Item Value Threshold Converged? Maximum Force 0.014580 0.000450 NO RMS Force 0.001927 0.000300 NO Maximum Displacement 0.271593 0.001800 NO RMS Displacement 0.062451 0.001200 NO Predicted change in Energy=-1.538177D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656235 1.553491 0.044437 2 1 0 -2.751974 1.588758 -0.053790 3 6 0 -0.934279 2.720741 0.312333 4 1 0 -1.457609 3.681463 0.433103 5 6 0 -0.943805 0.404233 -0.299084 6 1 0 -1.474056 -0.476259 -0.696487 7 6 0 0.454480 2.674553 0.208253 8 1 0 1.027298 3.617028 0.231386 9 6 0 0.390576 0.160317 0.316307 10 1 0 0.983825 -0.551917 -0.315857 11 1 0 0.218559 -0.358333 1.301755 12 6 0 1.186531 1.436862 0.567115 13 1 0 1.439286 1.501382 1.662898 14 1 0 2.162941 1.390933 0.015081 15 8 0 -1.517960 2.882939 -2.953856 16 6 0 -0.145181 1.122871 -2.185761 17 6 0 0.529276 2.330451 -1.928558 18 1 0 0.319020 0.147237 -2.345938 19 1 0 1.612780 2.466548 -1.871652 20 6 0 -1.430789 1.478136 -2.848588 21 6 0 -0.338353 3.431958 -2.423203 22 8 0 -2.364654 0.840764 -3.308680 23 8 0 -0.236631 4.647524 -2.476895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100697 0.000000 3 C 1.398379 2.172429 0.000000 4 H 2.172275 2.508358 1.100657 0.000000 5 C 1.395120 2.175487 2.395858 3.397106 0.000000 6 H 2.168420 2.512057 3.395570 4.308468 1.101981 7 C 2.395566 3.395433 1.393420 2.172674 2.714212 8 H 3.390352 4.298615 2.158162 2.493913 3.806402 9 C 2.490840 3.471747 2.882885 3.978428 1.489555 10 H 3.395950 4.313625 3.845002 4.943991 2.151804 11 H 2.958171 3.801674 3.433466 4.459153 2.120208 12 C 2.892770 3.990039 2.492207 3.470975 2.520904 13 H 3.493478 4.530045 2.990764 3.828465 3.276009 14 H 3.822747 4.919376 3.383714 4.304608 3.274775 15 O 3.282729 3.407063 3.321895 3.480342 3.677153 16 C 2.728095 3.399665 3.068606 3.889384 2.171126 17 C 3.045133 3.851164 2.704794 3.369033 2.921552 18 H 3.404860 4.094255 3.906416 4.834276 2.418756 19 H 3.897632 4.808973 3.364805 4.026811 3.641736 20 C 2.902774 3.093325 3.432493 3.952830 2.808984 21 C 3.369673 3.851891 2.888618 3.077900 3.747742 22 O 3.500462 3.362116 4.323428 4.784689 3.356641 23 O 4.236205 4.642676 3.461069 3.300326 4.821668 6 7 8 9 10 6 H 0.000000 7 C 3.803344 0.000000 8 H 4.885972 1.103138 0.000000 9 C 2.215363 2.517368 3.515889 0.000000 10 H 2.488330 3.311345 4.204934 1.121987 0.000000 11 H 2.621416 3.232615 4.195622 1.126808 1.799938 12 C 3.512186 1.482079 2.211604 1.525128 2.185400 13 H 4.238553 2.112383 2.587454 2.170612 2.887725 14 H 4.149757 2.145655 2.508381 2.178630 2.296628 15 O 4.047450 3.732678 4.142825 4.663598 5.001620 16 C 2.557550 2.915238 3.665805 2.733841 2.752473 17 C 3.661825 2.165631 2.562940 3.125402 3.333986 18 H 2.514867 3.595770 4.379920 2.663238 2.247668 19 H 4.423764 2.389755 2.467623 3.405826 3.453580 20 C 2.907416 3.785489 4.483669 3.882084 4.045516 21 C 4.421033 2.850756 2.991003 4.328959 4.696841 22 O 3.057984 4.866119 5.634274 4.603784 4.702006 23 O 5.563653 3.402980 3.161365 5.322630 5.761405 11 12 13 14 15 11 H 0.000000 12 C 2.167808 0.000000 13 H 2.253695 1.126406 0.000000 14 H 2.914804 1.122599 1.803102 0.000000 15 O 5.624195 4.669331 5.654063 4.958801 0.000000 16 C 3.806447 3.074145 4.179232 3.200467 2.360579 17 C 4.214383 2.731092 3.796581 2.707266 2.355346 18 H 3.683932 3.301755 4.377153 3.243645 3.350839 19 H 4.471501 2.681329 3.668064 2.240399 3.338575 20 C 4.828904 4.303381 5.347090 4.595987 1.411436 21 C 5.343385 3.904827 4.856269 4.045675 1.405165 22 O 5.419127 5.290372 6.294678 5.643508 2.239033 23 O 6.288402 4.647552 5.463039 4.751135 2.232276 16 17 18 19 20 16 C 0.000000 17 C 1.406875 0.000000 18 H 1.092245 2.232675 0.000000 19 H 2.234852 1.093500 2.697771 0.000000 20 C 1.489410 2.326962 2.255167 3.345845 0.000000 21 C 2.329287 1.486866 3.350746 2.245695 2.278549 22 O 2.503316 3.535355 2.934272 4.530806 1.220668 23 O 3.537839 2.501223 4.536351 2.922892 3.407226 21 22 23 21 C 0.000000 22 O 3.406501 0.000000 23 O 1.220996 4.439794 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 0.836484 -0.644402 1.458481 2 1 0 0.323402 -1.159815 2.284694 3 6 0 0.871363 0.752777 1.412240 4 1 0 0.391442 1.346359 2.205198 5 6 0 1.277246 -1.350328 0.338768 6 1 0 1.093285 -2.434083 0.261343 7 6 0 1.331366 1.361773 0.246419 8 1 0 1.194360 2.448716 0.117201 9 6 0 2.395912 -0.801538 -0.477437 10 1 0 2.376687 -1.244853 -1.507950 11 1 0 3.359382 -1.143133 -0.003377 12 6 0 2.401273 0.721614 -0.554863 13 1 0 3.386925 1.104470 -0.166661 14 1 0 2.330148 1.048239 -1.626537 15 8 0 -2.142778 -0.003196 0.238168 16 6 0 -0.279772 -0.705471 -1.030042 17 6 0 -0.287922 0.701380 -1.030980 18 1 0 0.150658 -1.347676 -1.801599 19 1 0 0.117934 1.349875 -1.812312 20 6 0 -1.463715 -1.144368 -0.240110 21 6 0 -1.468732 1.134175 -0.237792 22 8 0 -1.950212 -2.225904 0.049081 23 8 0 -1.957667 2.213879 0.055489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2567026 0.8580033 0.6511598 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6175968713 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.001847 -0.001886 -0.006815 Ang= 0.84 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) = -0.512897246633E-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 0.001457842 -0.002130507 -0.001280600 2 1 0.000215080 -0.000149659 0.000056549 3 6 -0.000036552 -0.000807075 -0.001144426 4 1 0.000020358 -0.000058214 0.000100622 5 6 -0.001879235 0.002531577 0.001544570 6 1 0.000078108 -0.000119586 0.000317093 7 6 -0.004988520 0.006349172 0.000004351 8 1 0.000867548 -0.000694848 -0.000042489 9 6 0.000510789 0.000022802 0.000748633 10 1 0.000434844 0.000614699 -0.000181821 11 1 -0.000190159 -0.000155557 -0.000329112 12 6 0.002779725 -0.005375187 0.000509610 13 1 0.000374174 -0.000384495 0.000023571 14 1 0.000266134 -0.000060186 0.000193501 15 8 -0.002914614 -0.002590638 -0.001734223 16 6 -0.001092030 0.001618649 -0.000245419 17 6 0.003400420 -0.001396003 0.000237470 18 1 -0.000437161 -0.000316682 0.000310868 19 1 -0.000028699 -0.000341779 0.000135242 20 6 0.000220300 -0.000036889 -0.000405970 21 6 0.000710675 0.002503437 0.000160170 22 8 0.000273133 0.001015675 0.000633250 23 8 -0.000042159 -0.000038709 0.000388561 ------------------------------------------------------------------- Cartesian Forces: Max 0.006349172 RMS 0.001583232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005608142 RMS 0.000671706 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 11 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09874 0.00141 0.00321 0.00673 0.00833 Eigenvalues --- 0.01088 0.01379 0.01493 0.01794 0.02075 Eigenvalues --- 0.02203 0.02446 0.02919 0.03109 0.03155 Eigenvalues --- 0.03480 0.03597 0.03729 0.03882 0.03972 Eigenvalues --- 0.04119 0.04299 0.04364 0.04533 0.05619 Eigenvalues --- 0.05934 0.06222 0.06550 0.06937 0.07435 Eigenvalues --- 0.08720 0.10108 0.10382 0.10778 0.11412 Eigenvalues --- 0.12212 0.12957 0.15459 0.17828 0.22449 Eigenvalues --- 0.23327 0.28863 0.29610 0.30813 0.32471 Eigenvalues --- 0.38103 0.39165 0.39661 0.39909 0.40067 Eigenvalues --- 0.40340 0.40531 0.40842 0.41016 0.41177 Eigenvalues --- 0.43910 0.44847 0.47624 0.52882 0.71108 Eigenvalues --- 0.72047 0.94952 0.96281 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60524 0.58291 -0.14150 0.13191 -0.12956 D85 R19 D15 R5 D12 1 0.12248 -0.11846 0.11762 -0.11510 0.10606 RFO step: Lambda0=1.483368874D-05 Lambda=-4.51173522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01916113 RMS(Int)= 0.00017836 Iteration 2 RMS(Cart)= 0.00021869 RMS(Int)= 0.00005473 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08002 -0.00022 0.00000 0.00009 0.00009 2.08011 R2 2.64255 0.00001 0.00000 -0.00095 -0.00091 2.64165 R3 2.63639 -0.00272 0.00000 -0.00513 -0.00515 2.63124 R4 2.07994 -0.00005 0.00000 0.00017 0.00017 2.08011 R5 2.63318 -0.00039 0.00000 -0.00116 -0.00109 2.63209 R6 2.08244 -0.00006 0.00000 0.00055 0.00055 2.08299 R7 2.81485 0.00087 0.00000 0.00155 0.00156 2.81641 R8 4.10283 0.00024 0.00000 0.00008 0.00009 4.10293 R9 2.08463 -0.00014 0.00000 -0.00172 -0.00172 2.08291 R10 2.80072 0.00561 0.00000 0.02240 0.02238 2.82310 R11 4.09245 0.00029 0.00000 -0.01594 -0.01597 4.07648 R12 2.12025 -0.00006 0.00000 0.00068 0.00068 2.12093 R13 2.12936 -0.00019 0.00000 -0.00091 -0.00091 2.12845 R14 2.88208 -0.00116 0.00000 -0.00555 -0.00556 2.87651 R15 2.12860 0.00008 0.00000 -0.00078 -0.00078 2.12782 R16 2.12140 0.00014 0.00000 -0.00039 -0.00039 2.12101 R17 2.66723 -0.00127 0.00000 -0.00497 -0.00496 2.66226 R18 2.65538 0.00283 0.00000 0.00865 0.00864 2.66402 R19 2.65861 0.00025 0.00000 0.00158 0.00155 2.66015 R20 2.06404 0.00005 0.00000 0.00077 0.00077 2.06482 R21 2.81458 0.00019 0.00000 -0.00166 -0.00165 2.81293 R22 2.06642 -0.00006 0.00000 -0.00088 -0.00088 2.06553 R23 2.80977 0.00205 0.00000 0.00680 0.00679 2.81656 R24 2.30673 -0.00098 0.00000 -0.00037 -0.00037 2.30636 R25 2.30735 -0.00006 0.00000 -0.00127 -0.00127 2.30607 A1 2.09938 -0.00018 0.00000 -0.00121 -0.00117 2.09821 A2 2.10921 -0.00042 0.00000 -0.00136 -0.00132 2.10790 A3 2.06138 0.00062 0.00000 0.00287 0.00278 2.06417 A4 2.09918 0.00008 0.00000 0.00013 0.00012 2.09930 A5 2.06301 -0.00008 0.00000 0.00124 0.00123 2.06424 A6 2.10716 0.00003 0.00000 -0.00043 -0.00043 2.10672 A7 2.09587 -0.00016 0.00000 -0.00036 -0.00030 2.09557 A8 2.08361 0.00075 0.00000 0.00774 0.00767 2.09127 A9 1.70030 -0.00035 0.00000 -0.01084 -0.01087 1.68944 A10 2.03667 -0.00055 0.00000 -0.00605 -0.00604 2.03063 A11 1.69924 0.00001 0.00000 0.00963 0.00967 1.70891 A12 1.65459 0.00025 0.00000 -0.00196 -0.00194 1.65265 A13 2.08018 0.00083 0.00000 0.01807 0.01802 2.09820 A14 2.09657 -0.00033 0.00000 -0.00572 -0.00574 2.09083 A15 1.68443 -0.00020 0.00000 0.00341 0.00336 1.68779 A16 2.03971 -0.00038 0.00000 -0.01427 -0.01422 2.02549 A17 1.70975 -0.00003 0.00000 0.00406 0.00406 1.71381 A18 1.66008 -0.00010 0.00000 -0.00294 -0.00300 1.65708 A19 1.92286 0.00016 0.00000 0.00010 0.00011 1.92298 A20 1.87541 -0.00036 0.00000 -0.00176 -0.00171 1.87370 A21 1.98057 0.00049 0.00000 0.00169 0.00154 1.98211 A22 1.85593 0.00018 0.00000 0.00143 0.00142 1.85735 A23 1.92627 -0.00054 0.00000 -0.00717 -0.00713 1.91915 A24 1.89770 0.00006 0.00000 0.00601 0.00605 1.90375 A25 1.98383 -0.00112 0.00000 -0.00034 -0.00052 1.98331 A26 1.87397 0.00069 0.00000 -0.00006 -0.00003 1.87394 A27 1.92273 0.00035 0.00000 -0.00318 -0.00310 1.91963 A28 1.90184 -0.00004 0.00000 0.00239 0.00247 1.90432 A29 1.91646 0.00051 0.00000 0.00261 0.00262 1.91908 A30 1.86038 -0.00035 0.00000 -0.00149 -0.00153 1.85885 A31 1.88480 -0.00042 0.00000 -0.00097 -0.00102 1.88378 A32 1.87715 0.00015 0.00000 -0.00057 -0.00085 1.87630 A33 1.55890 -0.00045 0.00000 -0.01650 -0.01642 1.54248 A34 1.71951 0.00007 0.00000 0.01993 0.02005 1.73956 A35 2.20157 0.00006 0.00000 0.00165 0.00164 2.20321 A36 1.86547 0.00042 0.00000 0.00300 0.00295 1.86842 A37 2.11139 -0.00037 0.00000 -0.00484 -0.00477 2.10661 A38 1.87571 -0.00028 0.00000 0.00429 0.00407 1.87978 A39 1.53389 0.00019 0.00000 0.01127 0.01136 1.54525 A40 1.76235 0.00003 0.00000 -0.01011 -0.01006 1.75229 A41 2.20354 0.00024 0.00000 0.00038 0.00032 2.20386 A42 1.87058 -0.00053 0.00000 -0.00362 -0.00358 1.86701 A43 2.09821 0.00035 0.00000 -0.00020 -0.00018 2.09803 A44 1.90065 0.00094 0.00000 0.00273 0.00271 1.90336 A45 2.03123 -0.00114 0.00000 -0.00432 -0.00432 2.02691 A46 2.35118 0.00020 0.00000 0.00170 0.00170 2.35288 A47 1.90291 -0.00041 0.00000 -0.00069 -0.00075 1.90216 A48 2.02897 0.00036 0.00000 0.00011 0.00013 2.02910 A49 2.35117 0.00006 0.00000 0.00072 0.00073 2.35190 D1 0.00681 0.00014 0.00000 -0.00078 -0.00078 0.00603 D2 -2.95809 -0.00006 0.00000 -0.00667 -0.00665 -2.96474 D3 2.97595 0.00023 0.00000 0.00105 0.00102 2.97697 D4 0.01105 0.00003 0.00000 -0.00485 -0.00485 0.00620 D5 0.02477 0.00016 0.00000 -0.00361 -0.00361 0.02116 D6 -2.71914 0.00018 0.00000 -0.00602 -0.00606 -2.72520 D7 1.82223 -0.00008 0.00000 0.00094 0.00099 1.82322 D8 -2.94335 0.00005 0.00000 -0.00547 -0.00544 -2.94880 D9 0.59592 0.00006 0.00000 -0.00788 -0.00789 0.58803 D10 -1.14589 -0.00020 0.00000 -0.00092 -0.00084 -1.14673 D11 2.94645 0.00021 0.00000 0.01191 0.01196 2.95842 D12 -0.59127 0.00047 0.00000 0.00329 0.00329 -0.58798 D13 1.15033 0.00016 0.00000 0.00068 0.00056 1.15089 D14 -0.01760 -0.00001 0.00000 0.00593 0.00600 -0.01160 D15 2.72786 0.00025 0.00000 -0.00269 -0.00268 2.72518 D16 -1.81373 -0.00005 0.00000 -0.00530 -0.00540 -1.81913 D17 -2.77130 0.00039 0.00000 0.03667 0.03672 -2.73458 D18 1.49701 0.00029 0.00000 0.03590 0.03593 1.53294 D19 -0.60150 0.00016 0.00000 0.02853 0.02856 -0.57294 D20 0.75478 0.00032 0.00000 0.03320 0.03322 0.78800 D21 -1.26010 0.00023 0.00000 0.03243 0.03243 -1.22767 D22 2.92458 0.00010 0.00000 0.02507 0.02506 2.94964 D23 -1.00321 0.00028 0.00000 0.02441 0.02438 -0.97883 D24 -3.01808 0.00018 0.00000 0.02364 0.02359 -2.99449 D25 1.16659 0.00006 0.00000 0.01628 0.01622 1.18282 D26 0.95483 0.00050 0.00000 0.03041 0.03037 0.98520 D27 -3.09536 0.00042 0.00000 0.02558 0.02562 -3.06973 D28 -0.97930 -0.00002 0.00000 0.01943 0.01937 -0.95993 D29 3.08014 0.00025 0.00000 0.02975 0.02972 3.10987 D30 -0.97005 0.00018 0.00000 0.02493 0.02498 -0.94507 D31 1.14601 -0.00027 0.00000 0.01878 0.01873 1.16474 D32 -1.14819 -0.00026 0.00000 0.02477 0.02476 -1.12343 D33 1.08481 -0.00034 0.00000 0.01995 0.02001 1.10482 D34 -3.08232 -0.00079 0.00000 0.01380 0.01376 -3.06856 D35 0.53485 -0.00053 0.00000 0.01683 0.01683 0.55168 D36 -1.56988 -0.00026 0.00000 0.01408 0.01407 -1.55581 D37 2.69402 -0.00041 0.00000 0.01756 0.01751 2.71154 D38 -2.99397 0.00000 0.00000 0.01549 0.01555 -2.97842 D39 1.18449 0.00027 0.00000 0.01274 0.01279 1.19727 D40 -0.83480 0.00011 0.00000 0.01621 0.01623 -0.81857 D41 -1.22055 -0.00017 0.00000 0.01575 0.01584 -1.20472 D42 2.95790 0.00010 0.00000 0.01300 0.01307 2.97098 D43 0.93862 -0.00005 0.00000 0.01648 0.01652 0.95514 D44 -1.05222 0.00080 0.00000 0.03178 0.03180 -1.02042 D45 3.00567 0.00053 0.00000 0.02638 0.02636 3.03203 D46 0.90448 0.00014 0.00000 0.02501 0.02502 0.92950 D47 3.12319 0.00000 0.00000 0.01146 0.01147 3.13466 D48 0.89790 -0.00028 0.00000 0.00606 0.00602 0.90392 D49 -1.20329 -0.00067 0.00000 0.00469 0.00468 -1.19861 D50 1.06235 0.00042 0.00000 0.02597 0.02596 1.08831 D51 -1.16294 0.00014 0.00000 0.02057 0.02051 -1.14243 D52 3.01906 -0.00025 0.00000 0.01921 0.01917 3.03823 D53 0.04631 -0.00013 0.00000 -0.03184 -0.03180 0.01451 D54 2.13528 -0.00001 0.00000 -0.03046 -0.03044 2.10484 D55 -2.11627 -0.00017 0.00000 -0.02942 -0.02937 -2.14564 D56 2.21427 0.00002 0.00000 -0.03603 -0.03603 2.17824 D57 -1.97995 0.00015 0.00000 -0.03466 -0.03467 -2.01462 D58 0.05169 -0.00001 0.00000 -0.03362 -0.03360 0.01808 D59 -2.03952 -0.00002 0.00000 -0.03484 -0.03483 -2.07435 D60 0.04945 0.00010 0.00000 -0.03347 -0.03347 0.01598 D61 2.08109 -0.00006 0.00000 -0.03243 -0.03240 2.04868 D62 0.02624 -0.00013 0.00000 -0.01607 -0.01609 0.01015 D63 -3.10087 -0.00028 0.00000 -0.02300 -0.02300 -3.12387 D64 -0.02286 0.00021 0.00000 0.01577 0.01580 -0.00706 D65 3.10356 0.00031 0.00000 0.02352 0.02357 3.12713 D66 0.05526 -0.00051 0.00000 -0.03506 -0.03512 0.02014 D67 1.80992 -0.00038 0.00000 -0.01654 -0.01662 1.79330 D68 -1.82673 -0.00020 0.00000 -0.02389 -0.02392 -1.85065 D69 -1.73280 -0.00007 0.00000 -0.01344 -0.01341 -1.74621 D70 0.02186 0.00007 0.00000 0.00508 0.00509 0.02695 D71 2.66840 0.00024 0.00000 -0.00228 -0.00221 2.66619 D72 1.88743 -0.00021 0.00000 -0.01170 -0.01170 1.87573 D73 -2.64110 -0.00008 0.00000 0.00682 0.00679 -2.63430 D74 0.00544 0.00010 0.00000 -0.00053 -0.00051 0.00493 D75 1.92388 0.00030 0.00000 0.01802 0.01796 1.94184 D76 -1.23596 0.00047 0.00000 0.02668 0.02663 -1.20934 D77 -0.01964 0.00000 0.00000 0.01014 0.01017 -0.00947 D78 3.10370 0.00017 0.00000 0.01880 0.01884 3.12254 D79 -2.71253 -0.00027 0.00000 0.00978 0.00980 -2.70273 D80 0.41081 -0.00009 0.00000 0.01844 0.01847 0.42928 D81 -1.95010 0.00027 0.00000 -0.00871 -0.00857 -1.95867 D82 1.21065 0.00015 0.00000 -0.01848 -0.01838 1.19227 D83 0.01053 -0.00020 0.00000 -0.00939 -0.00940 0.00112 D84 -3.11192 -0.00033 0.00000 -0.01916 -0.01921 -3.13113 D85 2.69278 -0.00005 0.00000 -0.01593 -0.01592 2.67686 D86 -0.42966 -0.00017 0.00000 -0.02571 -0.02573 -0.45539 Item Value Threshold Converged? Maximum Force 0.005608 0.000450 NO RMS Force 0.000672 0.000300 NO Maximum Displacement 0.070221 0.001800 NO RMS Displacement 0.019152 0.001200 NO Predicted change in Energy=-2.271329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656994 1.542205 0.044661 2 1 0 -2.753402 1.567236 -0.049694 3 6 0 -0.945729 2.718343 0.299463 4 1 0 -1.477814 3.675244 0.412893 5 6 0 -0.939226 0.396595 -0.288726 6 1 0 -1.465645 -0.493183 -0.671065 7 6 0 0.443077 2.684330 0.199113 8 1 0 1.023989 3.620784 0.221549 9 6 0 0.404499 0.162826 0.312099 10 1 0 1.005896 -0.524690 -0.340055 11 1 0 0.247056 -0.379571 1.286591 12 6 0 1.184389 1.443189 0.575714 13 1 0 1.418992 1.512229 1.674831 14 1 0 2.170482 1.408082 0.040785 15 8 0 -1.502136 2.897318 -2.972240 16 6 0 -0.163236 1.121547 -2.182476 17 6 0 0.533165 2.317454 -1.924731 18 1 0 0.281860 0.136448 -2.341731 19 1 0 1.618517 2.434946 -1.870628 20 6 0 -1.440453 1.495227 -2.849431 21 6 0 -0.317828 3.433328 -2.426832 22 8 0 -2.391245 0.874103 -3.296370 23 8 0 -0.205167 4.647692 -2.469403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100745 0.000000 3 C 1.397899 2.171322 0.000000 4 H 2.171994 2.506952 1.100746 0.000000 5 C 1.392393 2.172273 2.395103 3.395862 0.000000 6 H 2.166029 2.507936 3.395016 4.307075 1.102273 7 C 2.395538 3.395185 1.392842 2.171966 2.717071 8 H 3.396978 4.308053 2.168009 2.509701 3.809198 9 C 2.494788 3.474997 2.890319 3.986269 1.490381 10 H 3.392793 4.311935 3.838630 4.937123 2.152882 11 H 2.976746 3.818175 3.463268 4.492220 2.119274 12 C 2.892279 3.989075 2.497946 3.477916 2.520388 13 H 3.481385 4.515073 2.989691 3.829178 3.265177 14 H 3.829828 4.927286 3.390349 4.311444 3.286634 15 O 3.310892 3.446166 3.323502 3.473455 3.711028 16 C 2.714480 3.384724 3.053207 3.871101 2.171176 17 C 3.045704 3.857475 2.700903 3.369290 2.921326 18 H 3.380854 4.063669 3.892180 4.817414 2.402823 19 H 3.897986 4.814810 3.371197 4.042286 3.633089 20 C 2.902562 3.093145 3.414133 3.923854 2.831154 21 C 3.387918 3.881379 2.887585 3.077032 3.765551 22 O 3.485394 3.339535 4.291941 4.737022 3.373766 23 O 4.251161 4.673083 3.455060 3.297411 4.833841 6 7 8 9 10 6 H 0.000000 7 C 3.807495 0.000000 8 H 4.890784 1.102230 0.000000 9 C 2.212329 2.524329 3.514178 0.000000 10 H 2.493807 3.302313 4.183382 1.122346 0.000000 11 H 2.603588 3.257072 4.211981 1.126329 1.800798 12 C 3.510937 1.493922 2.212031 1.522186 2.177852 13 H 4.224457 2.122257 2.591151 2.169590 2.894728 14 H 4.164488 2.153556 2.498634 2.177836 2.288429 15 O 4.097833 3.726486 4.135820 4.679700 4.992871 16 C 2.566707 2.912365 3.665383 2.732101 2.733401 17 C 3.669686 2.157180 2.558534 3.108438 3.288229 18 H 2.498267 3.601886 4.388822 2.656794 2.228910 19 H 4.418705 2.393257 2.477273 3.376488 3.387832 20 C 2.949523 3.775616 4.474639 3.895435 4.044954 21 C 4.451706 2.834706 2.974817 4.326625 4.666132 22 O 3.101360 4.850640 5.619951 4.619865 4.715611 23 O 5.590297 3.375795 3.131548 5.312483 5.723140 11 12 13 14 15 11 H 0.000000 12 C 2.169422 0.000000 13 H 2.258997 1.125994 0.000000 14 H 2.906425 1.122391 1.801580 0.000000 15 O 5.651134 4.681868 5.660983 4.978380 0.000000 16 C 3.802120 3.086609 4.187468 3.235928 2.360030 17 C 4.203378 2.727757 3.793405 2.714961 2.361349 18 H 3.664998 3.321689 4.395294 3.295501 3.347026 19 H 4.446396 2.675190 3.668991 2.238886 3.341529 20 C 4.844505 4.315568 5.352164 4.625991 1.408810 21 C 5.352270 3.902895 4.850855 4.047522 1.409739 22 O 5.434691 5.301137 6.295868 5.677243 2.233601 23 O 6.291690 4.633837 5.444603 4.737069 2.235796 16 17 18 19 20 16 C 0.000000 17 C 1.407693 0.000000 18 H 1.092654 2.234687 0.000000 19 H 2.235377 1.093033 2.700311 0.000000 20 C 1.488539 2.329441 2.251755 3.346405 0.000000 21 C 2.329794 1.490459 3.352056 2.248458 2.279279 22 O 2.503201 3.537913 2.932740 4.532898 1.220473 23 O 3.538048 2.504359 4.539253 2.929266 3.407108 21 22 23 21 C 0.000000 22 O 3.406580 0.000000 23 O 1.220322 4.438782 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 0.843689 -0.673601 1.446973 2 1 0 0.339299 -1.210829 2.264662 3 6 0 0.853529 0.724078 1.424221 4 1 0 0.362148 1.295726 2.226346 5 6 0 1.297862 -1.354668 0.320636 6 1 0 1.136796 -2.441343 0.230067 7 6 0 1.310057 1.361962 0.273267 8 1 0 1.172993 2.448649 0.149835 9 6 0 2.402070 -0.779148 -0.498348 10 1 0 2.362434 -1.187261 -1.543113 11 1 0 3.372590 -1.137623 -0.053149 12 6 0 2.403425 0.742605 -0.534659 13 1 0 3.380972 1.120284 -0.122809 14 1 0 2.345409 1.100473 -1.596886 15 8 0 -2.156875 -0.003346 0.218407 16 6 0 -0.277829 -0.705780 -1.024781 17 6 0 -0.279110 0.701910 -1.027618 18 1 0 0.153689 -1.352793 -1.792283 19 1 0 0.130305 1.347366 -1.808955 20 6 0 -1.468132 -1.141802 -0.244516 21 6 0 -1.468391 1.137476 -0.241894 22 8 0 -1.951816 -2.221517 0.055183 23 8 0 -1.948765 2.217258 0.062236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576227 0.8571811 0.6503895 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5318563552 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004644 0.000741 -0.000983 Ang= -0.55 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) = -0.514760559603E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000085728 -0.000014720 -0.000315545 2 1 0.000046051 -0.000083974 0.000070370 3 6 0.000228403 0.000191119 -0.000181907 4 1 0.000005191 -0.000042880 -0.000016574 5 6 -0.000077434 0.000233807 0.000374797 6 1 0.000017143 0.000030496 0.000043143 7 6 0.000694238 -0.002425840 0.001417511 8 1 -0.000285940 0.000085028 -0.000110272 9 6 -0.000240988 -0.000176446 -0.000035591 10 1 -0.000041812 0.000013742 -0.000083795 11 1 0.000054090 -0.000030197 -0.000020625 12 6 -0.000691429 0.002158438 -0.000526373 13 1 0.000019012 -0.000025736 -0.000058055 14 1 -0.000031162 0.000036889 0.000034534 15 8 0.000920335 0.000643507 0.000388095 16 6 0.000053000 0.000181657 0.000057785 17 6 0.000064010 0.000543796 -0.000967145 18 1 -0.000049335 0.000015573 -0.000178378 19 1 0.000127625 -0.000276486 0.000237607 20 6 -0.000078463 0.000008777 0.000218610 21 6 -0.000556856 -0.000804608 -0.000128101 22 8 -0.000249406 -0.000406862 -0.000109796 23 8 -0.000012002 0.000144920 -0.000110296 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425840 RMS 0.000519517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002028322 RMS 0.000209920 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 10 11 13 14 16 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09763 -0.00132 0.00383 0.00642 0.00835 Eigenvalues --- 0.01087 0.01389 0.01510 0.01776 0.02091 Eigenvalues --- 0.02199 0.02500 0.02942 0.03118 0.03166 Eigenvalues --- 0.03484 0.03604 0.03737 0.03884 0.03965 Eigenvalues --- 0.04104 0.04331 0.04379 0.04537 0.05628 Eigenvalues --- 0.05960 0.06245 0.06584 0.06996 0.07454 Eigenvalues --- 0.08717 0.10109 0.10368 0.10787 0.11381 Eigenvalues --- 0.12252 0.12955 0.15476 0.17846 0.22510 Eigenvalues --- 0.23340 0.29030 0.29732 0.30842 0.32503 Eigenvalues --- 0.38153 0.39178 0.39672 0.39912 0.40067 Eigenvalues --- 0.40340 0.40532 0.40844 0.41021 0.41189 Eigenvalues --- 0.43923 0.44855 0.47642 0.52892 0.71060 Eigenvalues --- 0.72016 0.94961 0.96287 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60571 0.58236 -0.13978 0.13232 -0.12854 D85 R19 D15 R5 D67 1 0.12006 -0.11990 0.11643 -0.11642 -0.10747 RFO step: Lambda0=2.138177062D-06 Lambda=-1.39478656D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07163800 RMS(Int)= 0.00245594 Iteration 2 RMS(Cart)= 0.00323122 RMS(Int)= 0.00056383 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00056381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08011 -0.00005 0.00000 -0.00037 -0.00037 2.07973 R2 2.64165 -0.00015 0.00000 -0.00245 -0.00216 2.63949 R3 2.63124 -0.00037 0.00000 0.00065 0.00068 2.63192 R4 2.08011 -0.00004 0.00000 -0.00128 -0.00128 2.07883 R5 2.63209 -0.00022 0.00000 0.00362 0.00386 2.63595 R6 2.08299 -0.00005 0.00000 0.00047 0.00047 2.08347 R7 2.81641 -0.00024 0.00000 -0.00006 -0.00021 2.81621 R8 4.10293 0.00007 0.00000 -0.01028 -0.01060 4.09233 R9 2.08291 -0.00008 0.00000 0.00148 0.00148 2.08439 R10 2.82310 -0.00203 0.00000 -0.04641 -0.04622 2.77689 R11 4.07648 0.00047 0.00000 0.01043 0.01055 4.08703 R12 2.12093 0.00002 0.00000 0.00191 0.00191 2.12284 R13 2.12845 -0.00001 0.00000 -0.00202 -0.00202 2.12643 R14 2.87651 0.00032 0.00000 0.00888 0.00892 2.88544 R15 2.12782 -0.00005 0.00000 0.00241 0.00241 2.13023 R16 2.12101 -0.00004 0.00000 -0.00062 -0.00062 2.12039 R17 2.66226 0.00027 0.00000 0.00521 0.00543 2.66769 R18 2.66402 -0.00078 0.00000 -0.01295 -0.01264 2.65138 R19 2.66015 -0.00014 0.00000 0.00482 0.00415 2.66431 R20 2.06482 -0.00001 0.00000 0.00155 0.00155 2.06636 R21 2.81293 -0.00008 0.00000 0.00253 0.00236 2.81529 R22 2.06553 0.00011 0.00000 -0.00002 -0.00002 2.06552 R23 2.81656 -0.00028 0.00000 -0.00630 -0.00632 2.81024 R24 2.30636 0.00044 0.00000 0.00106 0.00106 2.30742 R25 2.30607 0.00015 0.00000 0.00226 0.00226 2.30833 A1 2.09821 0.00015 0.00000 0.00494 0.00529 2.10350 A2 2.10790 -0.00001 0.00000 -0.00191 -0.00159 2.10631 A3 2.06417 -0.00012 0.00000 -0.00113 -0.00191 2.06225 A4 2.09930 -0.00002 0.00000 0.00417 0.00438 2.10368 A5 2.06424 0.00001 0.00000 -0.00778 -0.00833 2.05591 A6 2.10672 0.00003 0.00000 0.00539 0.00567 2.11239 A7 2.09557 -0.00002 0.00000 -0.00896 -0.00880 2.08677 A8 2.09127 -0.00004 0.00000 0.01724 0.01648 2.10776 A9 1.68944 0.00009 0.00000 -0.01965 -0.01971 1.66972 A10 2.03063 0.00008 0.00000 -0.00345 -0.00282 2.02781 A11 1.70891 -0.00005 0.00000 0.01496 0.01553 1.72444 A12 1.65265 -0.00010 0.00000 -0.00698 -0.00764 1.64501 A13 2.09820 -0.00022 0.00000 -0.02200 -0.02193 2.07628 A14 2.09083 0.00030 0.00000 0.00890 0.00817 2.09900 A15 1.68779 -0.00005 0.00000 -0.00108 -0.00113 1.68666 A16 2.02549 -0.00006 0.00000 0.01240 0.01307 2.03856 A17 1.71381 -0.00008 0.00000 -0.01365 -0.01342 1.70038 A18 1.65708 0.00008 0.00000 0.01744 0.01681 1.67389 A19 1.92298 -0.00003 0.00000 -0.00899 -0.00819 1.91479 A20 1.87370 0.00010 0.00000 0.01370 0.01459 1.88829 A21 1.98211 -0.00016 0.00000 0.00262 -0.00025 1.98186 A22 1.85735 -0.00002 0.00000 -0.00394 -0.00432 1.85302 A23 1.91915 0.00013 0.00000 -0.00550 -0.00483 1.91432 A24 1.90375 -0.00002 0.00000 0.00229 0.00319 1.90695 A25 1.98331 0.00011 0.00000 -0.00609 -0.00865 1.97466 A26 1.87394 0.00000 0.00000 0.00187 0.00248 1.87641 A27 1.91963 -0.00007 0.00000 0.01401 0.01490 1.93453 A28 1.90432 -0.00009 0.00000 -0.00602 -0.00518 1.89914 A29 1.91908 0.00004 0.00000 -0.00041 0.00028 1.91936 A30 1.85885 0.00000 0.00000 -0.00342 -0.00384 1.85501 A31 1.88378 0.00014 0.00000 0.00157 0.00152 1.88530 A32 1.87630 -0.00001 0.00000 -0.00869 -0.01065 1.86565 A33 1.54248 0.00008 0.00000 -0.00385 -0.00294 1.53954 A34 1.73956 -0.00011 0.00000 0.04079 0.04166 1.78122 A35 2.20321 -0.00003 0.00000 0.00062 0.00040 2.20361 A36 1.86842 0.00008 0.00000 0.00154 0.00169 1.87011 A37 2.10661 -0.00004 0.00000 -0.01484 -0.01500 2.09162 A38 1.87978 -0.00018 0.00000 0.00343 0.00179 1.88158 A39 1.54525 0.00003 0.00000 0.02381 0.02449 1.56974 A40 1.75229 0.00011 0.00000 -0.02250 -0.02153 1.73076 A41 2.20386 -0.00003 0.00000 -0.02002 -0.02011 2.18375 A42 1.86701 -0.00006 0.00000 -0.00425 -0.00418 1.86283 A43 2.09803 0.00012 0.00000 0.02114 0.02123 2.11926 A44 1.90336 -0.00031 0.00000 -0.00542 -0.00589 1.89747 A45 2.02691 0.00040 0.00000 0.00792 0.00816 2.03507 A46 2.35288 -0.00009 0.00000 -0.00250 -0.00227 2.35061 A47 1.90216 0.00015 0.00000 0.00692 0.00661 1.90877 A48 2.02910 -0.00015 0.00000 -0.00514 -0.00507 2.02403 A49 2.35190 0.00000 0.00000 -0.00164 -0.00156 2.35034 D1 0.00603 -0.00008 0.00000 -0.03146 -0.03157 -0.02554 D2 -2.96474 -0.00014 0.00000 -0.04368 -0.04372 -3.00847 D3 2.97697 0.00000 0.00000 -0.01923 -0.01954 2.95743 D4 0.00620 -0.00007 0.00000 -0.03145 -0.03169 -0.02549 D5 0.02116 0.00000 0.00000 -0.00073 -0.00090 0.02026 D6 -2.72520 -0.00007 0.00000 -0.01385 -0.01455 -2.73975 D7 1.82322 0.00000 0.00000 0.00242 0.00310 1.82632 D8 -2.94880 -0.00009 0.00000 -0.01372 -0.01365 -2.96245 D9 0.58803 -0.00016 0.00000 -0.02685 -0.02730 0.56073 D10 -1.14673 -0.00009 0.00000 -0.01057 -0.00966 -1.15639 D11 2.95842 -0.00004 0.00000 -0.00763 -0.00765 2.95077 D12 -0.58798 0.00001 0.00000 -0.00672 -0.00659 -0.59457 D13 1.15089 0.00014 0.00000 0.01500 0.01433 1.16522 D14 -0.01160 -0.00010 0.00000 -0.01977 -0.01972 -0.03133 D15 2.72518 -0.00004 0.00000 -0.01886 -0.01867 2.70652 D16 -1.81913 0.00008 0.00000 0.00286 0.00225 -1.81688 D17 -2.73458 0.00005 0.00000 0.12234 0.12295 -2.61163 D18 1.53294 0.00003 0.00000 0.12408 0.12432 1.65726 D19 -0.57294 0.00008 0.00000 0.11008 0.11020 -0.46274 D20 0.78800 0.00000 0.00000 0.11113 0.11125 0.89926 D21 -1.22767 -0.00002 0.00000 0.11287 0.11262 -1.11505 D22 2.94964 0.00003 0.00000 0.09888 0.09850 3.04815 D23 -0.97883 0.00009 0.00000 0.09849 0.09820 -0.88063 D24 -2.99449 0.00007 0.00000 0.10023 0.09956 -2.89493 D25 1.18282 0.00012 0.00000 0.08623 0.08545 1.26826 D26 0.98520 0.00006 0.00000 0.08933 0.08935 1.07455 D27 -3.06973 0.00005 0.00000 0.08674 0.08656 -2.98317 D28 -0.95993 0.00002 0.00000 0.07377 0.07391 -0.88602 D29 3.10987 0.00004 0.00000 0.07878 0.07892 -3.09440 D30 -0.94507 0.00004 0.00000 0.07619 0.07613 -0.86893 D31 1.16474 0.00000 0.00000 0.06322 0.06348 1.22822 D32 -1.12343 0.00010 0.00000 0.07632 0.07701 -1.04642 D33 1.10482 0.00009 0.00000 0.07373 0.07422 1.17904 D34 -3.06856 0.00006 0.00000 0.06076 0.06157 -3.00699 D35 0.55168 -0.00007 0.00000 0.09278 0.09284 0.64453 D36 -1.55581 -0.00002 0.00000 0.10285 0.10299 -1.45282 D37 2.71154 0.00001 0.00000 0.09858 0.09831 2.80985 D38 -2.97842 -0.00005 0.00000 0.08591 0.08603 -2.89239 D39 1.19727 -0.00001 0.00000 0.09598 0.09618 1.29345 D40 -0.81857 0.00003 0.00000 0.09171 0.09150 -0.72707 D41 -1.20472 -0.00011 0.00000 0.08186 0.08225 -1.12246 D42 2.97098 -0.00007 0.00000 0.09193 0.09240 3.06338 D43 0.95514 -0.00004 0.00000 0.08766 0.08772 1.04286 D44 -1.02042 -0.00011 0.00000 0.06758 0.06769 -0.95273 D45 3.03203 -0.00005 0.00000 0.07915 0.07926 3.11129 D46 0.92950 -0.00019 0.00000 0.05465 0.05481 0.98431 D47 3.13466 0.00015 0.00000 0.09375 0.09355 -3.05498 D48 0.90392 0.00021 0.00000 0.10532 0.10512 1.00904 D49 -1.19861 0.00007 0.00000 0.08082 0.08067 -1.11794 D50 1.08831 0.00020 0.00000 0.07978 0.07911 1.16742 D51 -1.14243 0.00026 0.00000 0.09135 0.09068 -1.05175 D52 3.03823 0.00012 0.00000 0.06684 0.06623 3.10446 D53 0.01451 0.00002 0.00000 -0.13268 -0.13247 -0.11796 D54 2.10484 0.00003 0.00000 -0.13849 -0.13847 1.96637 D55 -2.14564 0.00000 0.00000 -0.14632 -0.14592 -2.29156 D56 2.17824 -0.00003 0.00000 -0.14682 -0.14705 2.03119 D57 -2.01462 -0.00002 0.00000 -0.15263 -0.15305 -2.16767 D58 0.01808 -0.00005 0.00000 -0.16046 -0.16049 -0.14241 D59 -2.07435 0.00001 0.00000 -0.15336 -0.15315 -2.22750 D60 0.01598 0.00002 0.00000 -0.15916 -0.15915 -0.14317 D61 2.04868 -0.00001 0.00000 -0.16700 -0.16659 1.88209 D62 0.01015 -0.00005 0.00000 -0.03036 -0.03065 -0.02050 D63 -3.12387 -0.00001 0.00000 -0.03012 -0.03064 3.12868 D64 -0.00706 0.00003 0.00000 0.01591 0.01627 0.00921 D65 3.12713 0.00004 0.00000 0.03239 0.03280 -3.12325 D66 0.02014 0.00008 0.00000 -0.09185 -0.09164 -0.07150 D67 1.79330 -0.00003 0.00000 -0.06696 -0.06754 1.72576 D68 -1.85065 0.00006 0.00000 -0.06604 -0.06634 -1.91699 D69 -1.74621 0.00000 0.00000 -0.08001 -0.07937 -1.82557 D70 0.02695 -0.00012 0.00000 -0.05512 -0.05526 -0.02831 D71 2.66619 -0.00002 0.00000 -0.05420 -0.05406 2.61213 D72 1.87573 -0.00001 0.00000 -0.04884 -0.04841 1.82731 D73 -2.63430 -0.00012 0.00000 -0.02395 -0.02431 -2.65861 D74 0.00493 -0.00003 0.00000 -0.02302 -0.02310 -0.01817 D75 1.94184 0.00002 0.00000 0.04101 0.03985 1.98169 D76 -1.20934 -0.00002 0.00000 0.04077 0.03989 -1.16945 D77 -0.00947 0.00005 0.00000 0.03376 0.03393 0.02446 D78 3.12254 0.00001 0.00000 0.03352 0.03397 -3.12668 D79 -2.70273 0.00004 0.00000 0.05808 0.05782 -2.64490 D80 0.42928 0.00000 0.00000 0.05784 0.05786 0.48714 D81 -1.95867 0.00018 0.00000 0.01198 0.01295 -1.94572 D82 1.19227 0.00016 0.00000 -0.00881 -0.00794 1.18433 D83 0.00112 0.00000 0.00000 0.00525 0.00507 0.00619 D84 -3.13113 -0.00001 0.00000 -0.01554 -0.01582 3.13624 D85 2.67686 0.00004 0.00000 -0.00748 -0.00766 2.66920 D86 -0.45539 0.00003 0.00000 -0.02827 -0.02855 -0.48393 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.271541 0.001800 NO RMS Displacement 0.071753 0.001200 NO Predicted change in Energy=-6.283993D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658476 1.512723 0.049385 2 1 0 -2.756693 1.505223 -0.021788 3 6 0 -0.970117 2.707744 0.270796 4 1 0 -1.515226 3.659725 0.352910 5 6 0 -0.917912 0.376837 -0.268562 6 1 0 -1.437528 -0.532449 -0.613173 7 6 0 0.422153 2.681033 0.189733 8 1 0 0.974941 3.635464 0.178861 9 6 0 0.453277 0.182073 0.281729 10 1 0 1.072632 -0.409687 -0.445009 11 1 0 0.372811 -0.447975 1.210586 12 6 0 1.166314 1.489211 0.619979 13 1 0 1.294432 1.554633 1.738033 14 1 0 2.200408 1.485482 0.184478 15 8 0 -1.455345 2.949864 -2.981860 16 6 0 -0.219932 1.105944 -2.184521 17 6 0 0.541299 2.264895 -1.929270 18 1 0 0.172872 0.105081 -2.383675 19 1 0 1.632319 2.301022 -1.873836 20 6 0 -1.487985 1.546704 -2.830457 21 6 0 -0.247582 3.416725 -2.441585 22 8 0 -2.486830 0.975745 -3.239399 23 8 0 -0.076788 4.625663 -2.479036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100547 0.000000 3 C 1.396759 2.173366 0.000000 4 H 2.173077 2.514661 1.100070 0.000000 5 C 1.392754 2.171467 2.393065 3.394167 0.000000 6 H 2.161141 2.498408 3.390977 4.302752 1.102523 7 C 2.390327 3.395930 1.394884 2.176672 2.704650 8 H 3.384920 4.301545 2.156935 2.496360 3.794962 9 C 2.506814 3.485220 2.899169 3.996766 1.490273 10 H 3.376246 4.302294 3.795204 4.888128 2.147561 11 H 3.052680 3.889412 3.556012 4.601466 2.129357 12 C 2.881939 3.975187 2.484168 3.460219 2.524060 13 H 3.401904 4.417129 2.934387 3.774143 3.210622 14 H 3.861344 4.961430 3.399059 4.308321 3.340398 15 O 3.360816 3.541542 3.297550 3.410012 3.777737 16 C 2.687976 3.357379 3.026074 3.825983 2.165566 17 C 3.052843 3.884886 2.705694 3.373898 2.907235 18 H 3.354858 4.015129 3.889279 4.793127 2.395280 19 H 3.892240 4.829784 3.396696 4.087972 3.575343 20 C 2.885084 3.082201 3.351712 3.820920 2.873479 21 C 3.438135 3.975537 2.895120 3.078177 3.796353 22 O 3.433747 3.272032 4.197822 4.588295 3.412634 23 O 4.311038 4.791358 3.469586 3.319949 4.862737 6 7 8 9 10 6 H 0.000000 7 C 3.798623 0.000000 8 H 4.880454 1.103010 0.000000 9 C 2.210551 2.500847 3.494085 0.000000 10 H 2.518780 3.221579 4.094143 1.123356 0.000000 11 H 2.571101 3.291697 4.254585 1.125260 1.797836 12 C 3.519626 1.469465 2.199457 1.526907 2.179172 13 H 4.165056 2.104015 2.619723 2.170780 2.945067 14 H 4.235903 2.142792 2.474717 2.181926 2.293425 15 O 4.211591 3.695440 4.045553 4.685566 4.910485 16 C 2.576045 2.920661 3.662209 2.718297 2.644572 17 C 3.670559 2.162762 2.551612 3.038818 3.104631 18 H 2.476794 3.649671 4.435483 2.681219 2.198404 19 H 4.363690 2.422236 2.535044 3.244464 3.114922 20 C 3.040028 3.749251 4.414173 3.913620 4.009313 21 C 4.511656 2.813116 2.899853 4.286096 4.513392 22 O 3.205112 4.809276 5.544590 4.655372 4.732632 23 O 5.651476 3.339590 3.025070 5.258164 5.550962 11 12 13 14 15 11 H 0.000000 12 C 2.175122 0.000000 13 H 2.266722 1.127270 0.000000 14 H 2.851538 1.122063 1.799752 0.000000 15 O 5.697726 4.688268 5.637848 5.053182 0.000000 16 C 3.780577 3.151793 4.228599 3.407969 2.358397 17 C 4.152921 2.736969 3.810615 2.797867 2.358754 18 H 3.642055 3.453213 4.510828 3.551312 3.331922 19 H 4.319376 2.663703 3.703628 2.285714 3.344008 20 C 4.875586 4.353633 5.349113 4.764224 1.411683 21 C 5.353424 3.884275 4.828498 4.076587 1.403050 22 O 5.477855 5.338906 6.277570 5.826918 2.242194 23 O 6.289456 4.581106 5.393991 4.705387 2.227455 16 17 18 19 20 16 C 0.000000 17 C 1.409892 0.000000 18 H 1.093473 2.237637 0.000000 19 H 2.226112 1.093025 2.685531 0.000000 20 C 1.489786 2.333652 2.244178 3.349690 0.000000 21 C 2.325200 1.487115 3.338730 2.258575 2.277455 22 O 2.503706 3.542304 2.926489 4.537457 1.221032 23 O 3.534919 2.501499 4.528474 2.948096 3.405138 21 22 23 21 C 0.000000 22 O 3.407216 0.000000 23 O 1.221517 4.439410 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 0.860519 -0.776937 1.402800 2 1 0 0.389989 -1.381868 2.192651 3 6 0 0.819519 0.618112 1.458415 4 1 0 0.295850 1.129524 2.279623 5 6 0 1.336251 -1.374593 0.238219 6 1 0 1.222389 -2.462402 0.099424 7 6 0 1.288145 1.327217 0.352404 8 1 0 1.100283 2.412599 0.295078 9 6 0 2.390690 -0.713826 -0.581818 10 1 0 2.259564 -0.991243 -1.662454 11 1 0 3.389254 -1.128876 -0.270667 12 6 0 2.410757 0.806340 -0.439905 13 1 0 3.363246 1.110282 0.080789 14 1 0 2.439880 1.285566 -1.454065 15 8 0 -2.169430 0.032389 0.194709 16 6 0 -0.291243 -0.707185 -1.024914 17 6 0 -0.261941 0.702395 -1.020319 18 1 0 0.097377 -1.359537 -1.811739 19 1 0 0.181153 1.324669 -1.802077 20 6 0 -1.486228 -1.124283 -0.239102 21 6 0 -1.453511 1.152894 -0.253036 22 8 0 -1.971753 -2.198142 0.080291 23 8 0 -1.910907 2.240814 0.062121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2607706 0.8582203 0.6508868 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7591667438 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.015994 0.000474 0.001341 Ang= -1.84 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) = -0.507065656697E-01 A.U. after 15 cycles NFock= 14 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 -0.000348464 -0.000095106 0.001339503 2 1 0.000020240 0.000151845 -0.000418718 3 6 0.000123136 -0.001284648 0.000813898 4 1 0.000166672 0.000129791 -0.000151931 5 6 -0.000613981 -0.000205043 -0.000843702 6 1 0.000466611 -0.000169844 -0.000306874 7 6 -0.007531304 0.016258385 -0.005416889 8 1 0.000902681 0.000439165 0.000078147 9 6 0.001812244 -0.000018374 -0.000123453 10 1 0.000051144 -0.000206177 0.000324595 11 1 -0.000603692 0.000643609 0.000264124 12 6 0.005049786 -0.014520859 0.004082280 13 1 0.000416282 -0.000198242 0.000306489 14 1 0.000164231 -0.000222170 -0.000599922 15 8 -0.005287013 -0.004152611 -0.001373495 16 6 0.000249842 -0.001666674 0.000058183 17 6 -0.000445300 -0.003377580 -0.001409477 18 1 0.000172775 0.000119360 0.000462941 19 1 -0.000326570 0.001395053 0.000873909 20 6 0.000017990 0.000214373 -0.000314375 21 6 0.002844523 0.004775682 0.002615658 22 8 0.001698334 0.002096357 0.000227063 23 8 0.000999833 -0.000106291 -0.000487954 ------------------------------------------------------------------- Cartesian Forces: Max 0.016258385 RMS 0.003249358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014580789 RMS 0.001375445 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 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 --- -0.09669 -0.00045 0.00337 0.00711 0.00855 Eigenvalues --- 0.01088 0.01374 0.01508 0.01766 0.02105 Eigenvalues --- 0.02214 0.02496 0.02947 0.03114 0.03172 Eigenvalues --- 0.03490 0.03610 0.03741 0.03854 0.03960 Eigenvalues --- 0.04107 0.04339 0.04394 0.04545 0.05610 Eigenvalues --- 0.05943 0.06250 0.06648 0.07053 0.07494 Eigenvalues --- 0.08725 0.10130 0.10391 0.10819 0.11347 Eigenvalues --- 0.12312 0.12997 0.15476 0.17898 0.22541 Eigenvalues --- 0.23375 0.29310 0.30166 0.30932 0.32543 Eigenvalues --- 0.38150 0.39230 0.39661 0.39920 0.40067 Eigenvalues --- 0.40341 0.40530 0.40846 0.41026 0.41191 Eigenvalues --- 0.43963 0.44869 0.47681 0.52845 0.70898 Eigenvalues --- 0.71901 0.94977 0.96290 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60231 0.58519 -0.14202 0.13127 -0.12726 D85 R19 R5 D15 D67 1 0.12484 -0.12000 -0.11856 0.11516 -0.11010 RFO step: Lambda0=1.861380902D-07 Lambda=-1.85423190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09080354 RMS(Int)= 0.00349035 Iteration 2 RMS(Cart)= 0.00471487 RMS(Int)= 0.00107981 Iteration 3 RMS(Cart)= 0.00000876 RMS(Int)= 0.00107979 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00107979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07973 0.00001 0.00000 -0.00006 -0.00006 2.07968 R2 2.63949 0.00110 0.00000 0.00022 0.00175 2.64124 R3 2.63192 0.00148 0.00000 0.00925 0.00976 2.64168 R4 2.07883 0.00002 0.00000 0.00106 0.00106 2.07990 R5 2.63595 -0.00030 0.00000 -0.00138 -0.00043 2.63552 R6 2.08347 0.00002 0.00000 0.00058 0.00058 2.08404 R7 2.81621 0.00116 0.00000 0.00235 0.00238 2.81859 R8 4.09233 0.00022 0.00000 -0.04548 -0.04581 4.04652 R9 2.08439 0.00083 0.00000 -0.00375 -0.00375 2.08063 R10 2.77689 0.01458 0.00000 0.10623 0.10581 2.88269 R11 4.08703 -0.00048 0.00000 0.01112 0.01082 4.09785 R12 2.12284 -0.00007 0.00000 0.00023 0.00023 2.12306 R13 2.12643 -0.00010 0.00000 -0.00009 -0.00009 2.12634 R14 2.88544 -0.00197 0.00000 -0.01565 -0.01610 2.86934 R15 2.13023 0.00034 0.00000 -0.00412 -0.00412 2.12611 R16 2.12039 0.00038 0.00000 -0.00190 -0.00190 2.11850 R17 2.66769 -0.00174 0.00000 -0.00983 -0.00943 2.65827 R18 2.65138 0.00445 0.00000 0.01877 0.01915 2.67053 R19 2.66431 0.00080 0.00000 -0.00361 -0.00523 2.65908 R20 2.06636 -0.00013 0.00000 0.00038 0.00038 2.06675 R21 2.81529 0.00017 0.00000 0.00770 0.00759 2.82287 R22 2.06552 -0.00024 0.00000 -0.00207 -0.00207 2.06345 R23 2.81024 0.00135 0.00000 -0.00995 -0.01011 2.80013 R24 2.30742 -0.00245 0.00000 -0.00206 -0.00206 2.30535 R25 2.30833 0.00005 0.00000 -0.00090 -0.00090 2.30743 A1 2.10350 -0.00063 0.00000 -0.00147 -0.00114 2.10236 A2 2.10631 -0.00034 0.00000 -0.00687 -0.00632 2.09998 A3 2.06225 0.00091 0.00000 0.00689 0.00591 2.06816 A4 2.10368 0.00022 0.00000 -0.00303 -0.00285 2.10083 A5 2.05591 0.00003 0.00000 0.01051 0.01004 2.06595 A6 2.11239 -0.00031 0.00000 -0.00860 -0.00843 2.10396 A7 2.08677 0.00030 0.00000 0.01566 0.01639 2.10316 A8 2.10776 0.00065 0.00000 0.00702 0.00643 2.11419 A9 1.66972 -0.00050 0.00000 -0.00115 -0.00217 1.66755 A10 2.02781 -0.00102 0.00000 -0.02367 -0.02370 2.00410 A11 1.72444 0.00002 0.00000 -0.00790 -0.00660 1.71783 A12 1.64501 0.00067 0.00000 0.01160 0.01109 1.65610 A13 2.07628 0.00097 0.00000 0.03403 0.03339 2.10967 A14 2.09900 -0.00175 0.00000 -0.05160 -0.05154 2.04746 A15 1.68666 0.00048 0.00000 0.03070 0.02793 1.71459 A16 2.03856 0.00085 0.00000 0.00906 0.00957 2.04813 A17 1.70038 0.00036 0.00000 0.02809 0.02880 1.72919 A18 1.67389 -0.00101 0.00000 -0.03804 -0.03829 1.63560 A19 1.91479 -0.00018 0.00000 -0.00777 -0.00735 1.90743 A20 1.88829 -0.00043 0.00000 -0.00528 -0.00488 1.88341 A21 1.98186 0.00084 0.00000 -0.00034 -0.00169 1.98017 A22 1.85302 0.00028 0.00000 0.00811 0.00788 1.86090 A23 1.91432 -0.00025 0.00000 0.00716 0.00717 1.92148 A24 1.90695 -0.00029 0.00000 -0.00144 -0.00066 1.90629 A25 1.97466 -0.00098 0.00000 0.00092 -0.00142 1.97324 A26 1.87641 0.00036 0.00000 -0.00941 -0.00878 1.86764 A27 1.93453 0.00049 0.00000 -0.01389 -0.01311 1.92143 A28 1.89914 0.00037 0.00000 0.01426 0.01532 1.91446 A29 1.91936 -0.00005 0.00000 0.00376 0.00404 1.92340 A30 1.85501 -0.00012 0.00000 0.00494 0.00443 1.85944 A31 1.88530 -0.00032 0.00000 0.00095 0.00061 1.88591 A32 1.86565 0.00029 0.00000 -0.02440 -0.02812 1.83754 A33 1.53954 -0.00046 0.00000 0.02597 0.02734 1.56688 A34 1.78122 0.00039 0.00000 0.03399 0.03567 1.81689 A35 2.20361 0.00040 0.00000 0.00136 0.00235 2.20595 A36 1.87011 -0.00071 0.00000 -0.02062 -0.02079 1.84931 A37 2.09162 0.00027 0.00000 0.00228 0.00110 2.09272 A38 1.88158 0.00047 0.00000 0.03155 0.02749 1.90906 A39 1.56974 -0.00010 0.00000 -0.00168 -0.00151 1.56823 A40 1.73076 -0.00107 0.00000 -0.07962 -0.07742 1.65333 A41 2.18375 0.00016 0.00000 0.02213 0.02282 2.20657 A42 1.86283 0.00088 0.00000 0.02473 0.02468 1.88750 A43 2.11926 -0.00076 0.00000 -0.02615 -0.02777 2.09149 A44 1.89747 0.00168 0.00000 0.01101 0.01037 1.90784 A45 2.03507 -0.00213 0.00000 -0.01265 -0.01233 2.02274 A46 2.35061 0.00045 0.00000 0.00167 0.00199 2.35260 A47 1.90877 -0.00152 0.00000 -0.01689 -0.01794 1.89083 A48 2.02403 0.00154 0.00000 0.01545 0.01565 2.03968 A49 2.35034 -0.00002 0.00000 0.00181 0.00195 2.35229 D1 -0.02554 0.00042 0.00000 -0.00471 -0.00447 -0.03001 D2 -3.00847 0.00089 0.00000 0.00390 0.00481 -3.00366 D3 2.95743 0.00002 0.00000 -0.01551 -0.01571 2.94173 D4 -0.02549 0.00049 0.00000 -0.00691 -0.00643 -0.03192 D5 0.02026 0.00013 0.00000 -0.01649 -0.01638 0.00388 D6 -2.73975 0.00053 0.00000 -0.00845 -0.00862 -2.74838 D7 1.82632 -0.00008 0.00000 -0.02274 -0.02161 1.80471 D8 -2.96245 0.00055 0.00000 -0.00618 -0.00565 -2.96810 D9 0.56073 0.00096 0.00000 0.00186 0.00211 0.56283 D10 -1.15639 0.00035 0.00000 -0.01243 -0.01088 -1.16726 D11 2.95077 0.00001 0.00000 -0.00088 -0.00101 2.94976 D12 -0.59457 0.00038 0.00000 -0.02217 -0.02197 -0.61654 D13 1.16522 -0.00092 0.00000 -0.06002 -0.06200 1.10322 D14 -0.03133 0.00043 0.00000 0.00722 0.00775 -0.02358 D15 2.70652 0.00080 0.00000 -0.01406 -0.01321 2.69331 D16 -1.81688 -0.00050 0.00000 -0.05192 -0.05324 -1.87012 D17 -2.61163 -0.00022 0.00000 0.06477 0.06538 -2.54625 D18 1.65726 -0.00021 0.00000 0.06219 0.06260 1.71985 D19 -0.46274 -0.00009 0.00000 0.06800 0.06797 -0.39477 D20 0.89926 -0.00009 0.00000 0.06458 0.06473 0.96399 D21 -1.11505 -0.00008 0.00000 0.06200 0.06195 -1.05309 D22 3.04815 0.00004 0.00000 0.06781 0.06733 3.11547 D23 -0.88063 -0.00028 0.00000 0.07175 0.07085 -0.80978 D24 -2.89493 -0.00027 0.00000 0.06918 0.06807 -2.82686 D25 1.26826 -0.00015 0.00000 0.07499 0.07345 1.34171 D26 1.07455 -0.00055 0.00000 0.10886 0.10721 1.18176 D27 -2.98317 -0.00024 0.00000 0.11489 0.11365 -2.86952 D28 -0.88602 -0.00003 0.00000 0.12616 0.12603 -0.75998 D29 -3.09440 -0.00035 0.00000 0.12311 0.12224 -2.97216 D30 -0.86893 -0.00004 0.00000 0.12914 0.12868 -0.74025 D31 1.22822 0.00016 0.00000 0.14041 0.14106 1.36928 D32 -1.04642 -0.00125 0.00000 0.10002 0.09918 -0.94724 D33 1.17904 -0.00094 0.00000 0.10605 0.10562 1.28466 D34 -3.00699 -0.00073 0.00000 0.11732 0.11800 -2.88899 D35 0.64453 -0.00007 0.00000 0.08699 0.08704 0.73157 D36 -1.45282 -0.00018 0.00000 0.07499 0.07475 -1.37807 D37 2.80985 -0.00050 0.00000 0.08191 0.08128 2.89113 D38 -2.89239 0.00033 0.00000 0.07214 0.07285 -2.81954 D39 1.29345 0.00022 0.00000 0.06014 0.06056 1.35400 D40 -0.72707 -0.00010 0.00000 0.06707 0.06709 -0.65998 D41 -1.12246 0.00037 0.00000 0.08563 0.08685 -1.03561 D42 3.06338 0.00026 0.00000 0.07363 0.07456 3.13793 D43 1.04286 -0.00006 0.00000 0.08056 0.08109 1.12394 D44 -0.95273 0.00075 0.00000 0.15029 0.15177 -0.80096 D45 3.11129 0.00051 0.00000 0.11948 0.12042 -3.05147 D46 0.98431 0.00141 0.00000 0.15430 0.15420 1.13851 D47 -3.05498 -0.00043 0.00000 0.10254 0.10299 -2.95199 D48 1.00904 -0.00067 0.00000 0.07173 0.07164 1.08068 D49 -1.11794 0.00023 0.00000 0.10655 0.10541 -1.01252 D50 1.16742 -0.00116 0.00000 0.09572 0.09621 1.26363 D51 -1.05175 -0.00140 0.00000 0.06490 0.06487 -0.98688 D52 3.10446 -0.00050 0.00000 0.09973 0.09864 -3.08009 D53 -0.11796 0.00001 0.00000 -0.10735 -0.10728 -0.22524 D54 1.96637 0.00010 0.00000 -0.10886 -0.10876 1.85761 D55 -2.29156 0.00014 0.00000 -0.09269 -0.09216 -2.38372 D56 2.03119 0.00018 0.00000 -0.11231 -0.11267 1.91851 D57 -2.16767 0.00027 0.00000 -0.11382 -0.11415 -2.28182 D58 -0.14241 0.00031 0.00000 -0.09765 -0.09755 -0.23996 D59 -2.22750 0.00021 0.00000 -0.09933 -0.09947 -2.32697 D60 -0.14317 0.00030 0.00000 -0.10085 -0.10095 -0.24411 D61 1.88209 0.00034 0.00000 -0.08468 -0.08435 1.79775 D62 -0.02050 0.00023 0.00000 0.00403 0.00296 -0.01755 D63 3.12868 0.00015 0.00000 0.00054 -0.00134 3.12734 D64 0.00921 -0.00011 0.00000 -0.04138 -0.03980 -0.03059 D65 -3.12325 -0.00040 0.00000 -0.07606 -0.07435 3.08559 D66 -0.07150 -0.00067 0.00000 -0.14477 -0.14493 -0.21643 D67 1.72576 -0.00036 0.00000 -0.11100 -0.11227 1.61349 D68 -1.91699 -0.00003 0.00000 -0.07826 -0.07902 -1.99601 D69 -1.82557 -0.00048 0.00000 -0.16001 -0.15929 -1.98487 D70 -0.02831 -0.00016 0.00000 -0.12624 -0.12663 -0.15495 D71 2.61213 0.00017 0.00000 -0.09350 -0.09338 2.51874 D72 1.82731 -0.00040 0.00000 -0.12563 -0.12517 1.70214 D73 -2.65861 -0.00009 0.00000 -0.09186 -0.09251 -2.75112 D74 -0.01817 0.00024 0.00000 -0.05912 -0.05926 -0.07743 D75 1.98169 -0.00005 0.00000 0.01602 0.01213 1.99382 D76 -1.16945 0.00003 0.00000 0.02033 0.01750 -1.15194 D77 0.02446 -0.00029 0.00000 0.03606 0.03619 0.06065 D78 -3.12668 -0.00020 0.00000 0.04037 0.04157 -3.08511 D79 -2.64490 -0.00029 0.00000 0.06752 0.06660 -2.57830 D80 0.48714 -0.00021 0.00000 0.07183 0.07198 0.55912 D81 -1.94572 -0.00044 0.00000 0.05362 0.05767 -1.88805 D82 1.18433 -0.00006 0.00000 0.09752 0.10115 1.28549 D83 0.00619 -0.00009 0.00000 0.06420 0.06368 0.06987 D84 3.13624 0.00029 0.00000 0.10810 0.10717 -3.03978 D85 2.66920 0.00053 0.00000 0.11157 0.11065 2.77986 D86 -0.48393 0.00090 0.00000 0.15547 0.15414 -0.32979 Item Value Threshold Converged? Maximum Force 0.014581 0.000450 NO RMS Force 0.001375 0.000300 NO Maximum Displacement 0.479149 0.001800 NO RMS Displacement 0.090517 0.001200 NO Predicted change in Energy=-1.361545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.662053 1.458028 0.058675 2 1 0 -2.759553 1.400536 0.001001 3 6 0 -1.026328 2.687268 0.254500 4 1 0 -1.616197 3.613828 0.324748 5 6 0 -0.879087 0.346541 -0.266491 6 1 0 -1.351947 -0.596756 -0.587152 7 6 0 0.363789 2.737840 0.154079 8 1 0 0.893156 3.702689 0.121057 9 6 0 0.512220 0.204998 0.252063 10 1 0 1.145564 -0.309419 -0.520238 11 1 0 0.480234 -0.475692 1.147464 12 6 0 1.145942 1.525977 0.650707 13 1 0 1.192019 1.601121 1.772336 14 1 0 2.204214 1.573974 0.283924 15 8 0 -1.407703 3.017612 -2.927094 16 6 0 -0.283428 1.069320 -2.192122 17 6 0 0.545229 2.176562 -1.932638 18 1 0 0.045424 0.062216 -2.463645 19 1 0 1.632396 2.163250 -1.831614 20 6 0 -1.540522 1.625271 -2.776990 21 6 0 -0.132674 3.390450 -2.445040 22 8 0 -2.604415 1.149610 -3.137731 23 8 0 0.176767 4.566454 -2.555481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100517 0.000000 3 C 1.397686 2.173479 0.000000 4 H 2.172642 2.512118 1.100633 0.000000 5 C 1.397917 2.172236 2.402523 3.401185 0.000000 6 H 2.176097 2.513256 3.405763 4.316296 1.102828 7 C 2.398136 3.401041 1.394657 2.171826 2.727624 8 H 3.401689 4.319329 2.175616 2.519174 3.815071 9 C 2.516932 3.492397 2.920411 4.019399 1.491532 10 H 3.367747 4.294831 3.781199 4.871673 2.143334 11 H 3.084498 3.915460 3.615443 4.668625 2.126756 12 C 2.870532 3.961154 2.494862 3.477756 2.516557 13 H 3.332093 4.335064 2.899070 3.746009 3.165481 14 H 3.874558 4.974847 3.417118 4.331075 3.363970 15 O 3.378137 3.607793 3.221353 3.312615 3.806949 16 C 2.667918 3.324257 3.025825 3.819088 2.141325 17 C 3.058384 3.906759 2.741202 3.439955 2.855469 18 H 3.350502 3.966545 3.927832 4.811452 2.400635 19 H 3.863150 4.819691 3.419837 4.160220 3.472404 20 C 2.843191 3.042002 3.253024 3.685223 2.894003 21 C 3.513096 4.104067 2.929266 3.149994 3.816882 22 O 3.346667 3.152566 4.044995 4.363222 3.444662 23 O 4.458406 5.018029 3.588144 3.523910 4.915483 6 7 8 9 10 6 H 0.000000 7 C 3.822657 0.000000 8 H 4.901763 1.101024 0.000000 9 C 2.195953 2.539079 3.520812 0.000000 10 H 2.514875 3.217400 4.070870 1.123476 0.000000 11 H 2.525952 3.365585 4.322370 1.125213 1.803202 12 C 3.503960 1.525456 2.254442 1.518389 2.177105 13 H 4.107263 2.144027 2.689356 2.173135 2.984663 14 H 4.256421 2.181423 2.505360 2.176685 2.305338 15 O 4.306053 3.565120 3.880014 4.658749 4.835418 16 C 2.548228 2.950849 3.697267 2.711853 2.595792 17 C 3.619517 2.168488 2.582204 2.942970 2.921537 18 H 2.430662 3.756701 4.544489 2.759231 2.263902 19 H 4.251190 2.425385 2.594085 3.071035 2.840916 20 C 3.125437 3.668157 4.317074 3.925059 4.006372 21 C 4.564667 2.725398 2.781128 4.223430 4.362085 22 O 3.335255 4.708367 5.419494 4.700682 4.800248 23 O 5.733239 3.274221 2.902268 5.197801 5.371678 11 12 13 14 15 11 H 0.000000 12 C 2.167166 0.000000 13 H 2.282598 1.125088 0.000000 14 H 2.814061 1.121059 1.800180 0.000000 15 O 5.689420 4.641846 5.554246 5.043875 0.000000 16 C 3.758068 3.214547 4.263413 3.545961 2.366437 17 C 4.065182 2.730895 3.804774 2.833459 2.347393 18 H 3.676753 3.612883 4.650424 3.807220 3.325767 19 H 4.143235 2.608577 3.674014 2.269300 3.342487 20 C 4.888644 4.356151 5.306952 4.836825 1.406693 21 C 5.313078 3.833375 4.768938 4.025900 1.413183 22 O 5.524451 5.344070 6.222985 5.916986 2.228434 23 O 6.263157 4.523654 5.343589 4.596487 2.246676 16 17 18 19 20 16 C 0.000000 17 C 1.407122 0.000000 18 H 1.093675 2.236567 0.000000 19 H 2.235404 1.091931 2.707819 0.000000 20 C 1.493800 2.316724 2.248677 3.354187 0.000000 21 C 2.339731 1.481767 3.333048 2.235572 2.282123 22 O 2.507509 3.525215 2.942527 4.547964 1.219941 23 O 3.545950 2.497054 4.507088 2.901418 3.413020 21 22 23 21 C 0.000000 22 O 3.407446 0.000000 23 O 1.221039 4.443964 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 0.908955 -0.931237 1.313862 2 1 0 0.489652 -1.653065 2.030999 3 6 0 0.772837 0.442883 1.530180 4 1 0 0.220220 0.816293 2.405722 5 6 0 1.399651 -1.366710 0.079459 6 1 0 1.368462 -2.435729 -0.189718 7 6 0 1.169881 1.315696 0.517451 8 1 0 0.919425 2.386830 0.564320 9 6 0 2.392020 -0.557106 -0.685010 10 1 0 2.202197 -0.679896 -1.785505 11 1 0 3.413965 -0.983457 -0.485118 12 6 0 2.383693 0.915578 -0.315364 13 1 0 3.296599 1.158173 0.295842 14 1 0 2.441527 1.547104 -1.239812 15 8 0 -2.140540 0.026152 0.220337 16 6 0 -0.289723 -0.707102 -1.059052 17 6 0 -0.251108 0.698239 -0.999744 18 1 0 0.036612 -1.330438 -1.896359 19 1 0 0.230751 1.364530 -1.718203 20 6 0 -1.466452 -1.120670 -0.237038 21 6 0 -1.441209 1.161287 -0.248161 22 8 0 -1.944980 -2.190510 0.101649 23 8 0 -1.925815 2.252422 0.007805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528616 0.8657831 0.6564700 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 469.0830920562 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999591 -0.027200 0.000697 -0.008790 Ang= -3.28 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) = -0.488072810321E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-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 0.003459848 -0.000795021 0.000528477 2 1 -0.000045744 0.000176624 0.000094391 3 6 0.000045437 -0.001386713 -0.001146794 4 1 -0.000424763 -0.000195141 0.000039561 5 6 -0.000921578 0.002418350 -0.002775565 6 1 -0.001864109 0.000942279 0.000193028 7 6 0.009502640 -0.023301689 0.006972605 8 1 0.000476742 -0.001840352 0.000078099 9 6 -0.001506851 0.001404647 0.000602597 10 1 0.000620473 -0.000199283 0.000695953 11 1 0.000147228 0.000122006 0.000276271 12 6 -0.007775771 0.019338338 -0.006719330 13 1 -0.000669824 0.000239254 -0.000584954 14 1 -0.000844591 0.000472078 -0.000711667 15 8 0.001625854 0.003879269 0.000426963 16 6 -0.003581826 0.000467069 0.001843190 17 6 0.008282240 0.004638552 0.003497302 18 1 -0.000094736 -0.000136090 0.001578312 19 1 0.001032466 -0.001436108 -0.000405442 20 6 -0.000090152 -0.001148003 -0.001059048 21 6 -0.003914777 -0.001152796 -0.003149076 22 8 -0.001106016 -0.001456476 -0.000871587 23 8 -0.002352191 -0.001050794 0.000596717 ------------------------------------------------------------------- Cartesian Forces: Max 0.023301689 RMS 0.004489577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022246276 RMS 0.002106410 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09623 -0.00204 0.00378 0.00708 0.00861 Eigenvalues --- 0.01088 0.01381 0.01513 0.01770 0.02107 Eigenvalues --- 0.02236 0.02565 0.02934 0.03117 0.03171 Eigenvalues --- 0.03491 0.03611 0.03749 0.03851 0.03964 Eigenvalues --- 0.04105 0.04355 0.04407 0.04547 0.05590 Eigenvalues --- 0.05930 0.06261 0.06685 0.07166 0.07575 Eigenvalues --- 0.08727 0.10105 0.10382 0.10786 0.11315 Eigenvalues --- 0.12319 0.13067 0.15474 0.17944 0.22428 Eigenvalues --- 0.23375 0.29385 0.30755 0.31139 0.32495 Eigenvalues --- 0.38051 0.39267 0.39640 0.39925 0.40065 Eigenvalues --- 0.40344 0.40531 0.40845 0.41010 0.41162 Eigenvalues --- 0.44022 0.44852 0.47682 0.52777 0.70588 Eigenvalues --- 0.71755 0.94984 0.96283 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60103 0.58467 -0.13912 0.13100 -0.12485 R19 R5 D85 D15 D12 1 -0.12130 -0.12068 0.11992 0.11492 0.10637 RFO step: Lambda0=6.702953279D-05 Lambda=-3.47960430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08550185 RMS(Int)= 0.00290306 Iteration 2 RMS(Cart)= 0.00407878 RMS(Int)= 0.00085375 Iteration 3 RMS(Cart)= 0.00000655 RMS(Int)= 0.00085374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07968 0.00003 0.00000 0.00022 0.00022 2.07989 R2 2.64124 -0.00376 0.00000 -0.00214 -0.00116 2.64009 R3 2.64168 -0.00507 0.00000 -0.00769 -0.00726 2.63442 R4 2.07990 0.00007 0.00000 -0.00009 -0.00009 2.07980 R5 2.63552 -0.00039 0.00000 -0.00210 -0.00159 2.63393 R6 2.08404 -0.00006 0.00000 -0.00057 -0.00057 2.08348 R7 2.81859 -0.00026 0.00000 -0.00051 -0.00052 2.81807 R8 4.04652 -0.00213 0.00000 0.03100 0.03074 4.07726 R9 2.08063 -0.00139 0.00000 0.00165 0.00165 2.08229 R10 2.88269 -0.02225 0.00000 -0.04722 -0.04732 2.83537 R11 4.09785 -0.00154 0.00000 -0.01013 -0.01039 4.08745 R12 2.12306 -0.00004 0.00000 -0.00095 -0.00095 2.12211 R13 2.12634 0.00014 0.00000 0.00086 0.00086 2.12720 R14 2.86934 0.00087 0.00000 0.00622 0.00610 2.87544 R15 2.12611 -0.00059 0.00000 0.00159 0.00159 2.12770 R16 2.11850 -0.00054 0.00000 0.00144 0.00144 2.11993 R17 2.65827 0.00156 0.00000 0.00189 0.00225 2.66051 R18 2.67053 -0.00168 0.00000 -0.00627 -0.00582 2.66471 R19 2.65908 0.00220 0.00000 0.00490 0.00354 2.66262 R20 2.06675 -0.00030 0.00000 -0.00089 -0.00089 2.06586 R21 2.82287 0.00085 0.00000 -0.00528 -0.00550 2.81738 R22 2.06345 0.00101 0.00000 0.00126 0.00126 2.06471 R23 2.80013 0.00328 0.00000 0.01046 0.01039 2.81052 R24 2.30535 0.00179 0.00000 0.00078 0.00078 2.30614 R25 2.30743 -0.00166 0.00000 -0.00068 -0.00068 2.30675 A1 2.10236 0.00050 0.00000 -0.00219 -0.00189 2.10047 A2 2.09998 0.00061 0.00000 0.00387 0.00429 2.10427 A3 2.06816 -0.00107 0.00000 -0.00141 -0.00220 2.06597 A4 2.10083 -0.00092 0.00000 -0.00098 -0.00068 2.10015 A5 2.06595 0.00079 0.00000 -0.00102 -0.00171 2.06424 A6 2.10396 0.00020 0.00000 0.00207 0.00239 2.10635 A7 2.10316 -0.00052 0.00000 -0.00752 -0.00713 2.09602 A8 2.11419 -0.00184 0.00000 -0.01066 -0.01122 2.10297 A9 1.66755 0.00146 0.00000 0.01191 0.01125 1.67880 A10 2.00410 0.00225 0.00000 0.01623 0.01652 2.02062 A11 1.71783 -0.00008 0.00000 -0.00335 -0.00228 1.71555 A12 1.65610 -0.00119 0.00000 -0.00399 -0.00463 1.65146 A13 2.10967 -0.00026 0.00000 -0.01071 -0.01067 2.09900 A14 2.04746 0.00164 0.00000 0.02880 0.02837 2.07583 A15 1.71459 -0.00006 0.00000 -0.01531 -0.01637 1.69823 A16 2.04813 -0.00159 0.00000 -0.01215 -0.01173 2.03641 A17 1.72919 -0.00120 0.00000 -0.01519 -0.01423 1.71496 A18 1.63560 0.00187 0.00000 0.01833 0.01768 1.65328 A19 1.90743 0.00085 0.00000 0.00713 0.00773 1.91516 A20 1.88341 0.00036 0.00000 -0.00418 -0.00348 1.87993 A21 1.98017 -0.00090 0.00000 0.00521 0.00310 1.98328 A22 1.86090 -0.00028 0.00000 -0.00249 -0.00281 1.85809 A23 1.92148 -0.00028 0.00000 -0.00351 -0.00321 1.91827 A24 1.90629 0.00030 0.00000 -0.00267 -0.00177 1.90452 A25 1.97324 0.00146 0.00000 0.00885 0.00645 1.97969 A26 1.86764 -0.00075 0.00000 0.00311 0.00377 1.87140 A27 1.92143 -0.00089 0.00000 0.00023 0.00108 1.92251 A28 1.91446 -0.00072 0.00000 -0.00941 -0.00838 1.90607 A29 1.92340 0.00019 0.00000 -0.00344 -0.00309 1.92030 A30 1.85944 0.00064 0.00000 0.00026 -0.00014 1.85930 A31 1.88591 -0.00020 0.00000 -0.00088 -0.00101 1.88490 A32 1.83754 -0.00027 0.00000 0.02868 0.02553 1.86306 A33 1.56688 0.00019 0.00000 -0.01909 -0.01779 1.54908 A34 1.81689 -0.00009 0.00000 -0.04151 -0.03998 1.77691 A35 2.20595 -0.00081 0.00000 -0.00268 -0.00223 2.20372 A36 1.84931 0.00150 0.00000 0.01222 0.01242 1.86174 A37 2.09272 -0.00069 0.00000 0.00671 0.00578 2.09850 A38 1.90906 -0.00161 0.00000 -0.01338 -0.01683 1.89223 A39 1.56823 -0.00032 0.00000 -0.01300 -0.01211 1.55612 A40 1.65333 0.00266 0.00000 0.05535 0.05738 1.71071 A41 2.20657 0.00070 0.00000 -0.00607 -0.00574 2.20083 A42 1.88750 -0.00292 0.00000 -0.01427 -0.01445 1.87306 A43 2.09149 0.00217 0.00000 0.01080 0.01050 2.10199 A44 1.90784 -0.00042 0.00000 -0.00226 -0.00295 1.90488 A45 2.02274 0.00107 0.00000 0.00328 0.00364 2.02638 A46 2.35260 -0.00065 0.00000 -0.00104 -0.00070 2.35190 A47 1.89083 0.00209 0.00000 0.00948 0.00892 1.89975 A48 2.03968 -0.00295 0.00000 -0.00856 -0.00834 2.03135 A49 2.35229 0.00087 0.00000 -0.00047 -0.00027 2.35202 D1 -0.03001 -0.00049 0.00000 0.01455 0.01466 -0.01536 D2 -3.00366 -0.00101 0.00000 0.01384 0.01437 -2.98929 D3 2.94173 -0.00022 0.00000 0.01667 0.01641 2.95813 D4 -0.03192 -0.00075 0.00000 0.01596 0.01612 -0.01580 D5 0.00388 -0.00068 0.00000 0.00994 0.01001 0.01389 D6 -2.74838 -0.00083 0.00000 0.01232 0.01188 -2.73650 D7 1.80471 0.00002 0.00000 0.01166 0.01261 1.81732 D8 -2.96810 -0.00093 0.00000 0.00842 0.00888 -2.95922 D9 0.56283 -0.00108 0.00000 0.01081 0.01075 0.57358 D10 -1.16726 -0.00024 0.00000 0.01014 0.01148 -1.15579 D11 2.94976 -0.00009 0.00000 0.00348 0.00319 2.95295 D12 -0.61654 -0.00100 0.00000 0.01623 0.01648 -0.60006 D13 1.10322 0.00148 0.00000 0.03539 0.03403 1.13725 D14 -0.02358 -0.00051 0.00000 0.00307 0.00321 -0.02036 D15 2.69331 -0.00142 0.00000 0.01582 0.01650 2.70981 D16 -1.87012 0.00107 0.00000 0.03499 0.03406 -1.83606 D17 -2.54625 -0.00036 0.00000 -0.09241 -0.09180 -2.63805 D18 1.71985 -0.00067 0.00000 -0.09094 -0.09063 1.62922 D19 -0.39477 -0.00072 0.00000 -0.08797 -0.08793 -0.48270 D20 0.96399 0.00002 0.00000 -0.08555 -0.08536 0.87862 D21 -1.05309 -0.00030 0.00000 -0.08408 -0.08419 -1.13729 D22 3.11547 -0.00034 0.00000 -0.08111 -0.08150 3.03398 D23 -0.80978 0.00028 0.00000 -0.08281 -0.08349 -0.89327 D24 -2.82686 -0.00003 0.00000 -0.08135 -0.08232 -2.90918 D25 1.34171 -0.00008 0.00000 -0.07837 -0.07963 1.26208 D26 1.18176 0.00033 0.00000 -0.10501 -0.10587 1.07589 D27 -2.86952 -0.00052 0.00000 -0.10844 -0.10926 -2.97878 D28 -0.75998 -0.00119 0.00000 -0.11304 -0.11280 -0.87278 D29 -2.97216 0.00011 0.00000 -0.11066 -0.11106 -3.08321 D30 -0.74025 -0.00073 0.00000 -0.11410 -0.11444 -0.85470 D31 1.36928 -0.00141 0.00000 -0.11870 -0.11798 1.25130 D32 -0.94724 0.00216 0.00000 -0.09542 -0.09547 -1.04271 D33 1.28466 0.00131 0.00000 -0.09885 -0.09886 1.18580 D34 -2.88899 0.00064 0.00000 -0.10345 -0.10239 -2.99138 D35 0.73157 -0.00013 0.00000 -0.09244 -0.09235 0.63922 D36 -1.37807 0.00039 0.00000 -0.08822 -0.08841 -1.46648 D37 2.89113 0.00050 0.00000 -0.09035 -0.09088 2.80025 D38 -2.81954 -0.00071 0.00000 -0.08025 -0.07973 -2.89927 D39 1.35400 -0.00020 0.00000 -0.07603 -0.07579 1.27822 D40 -0.65998 -0.00008 0.00000 -0.07816 -0.07826 -0.73824 D41 -1.03561 -0.00134 0.00000 -0.08977 -0.08857 -1.12418 D42 3.13793 -0.00083 0.00000 -0.08556 -0.08463 3.05330 D43 1.12394 -0.00072 0.00000 -0.08769 -0.08710 1.03684 D44 -0.80096 -0.00031 0.00000 -0.12516 -0.12433 -0.92529 D45 -3.05147 -0.00048 0.00000 -0.10889 -0.10847 3.12324 D46 1.13851 -0.00275 0.00000 -0.12099 -0.12072 1.01778 D47 -2.95199 0.00031 0.00000 -0.10532 -0.10509 -3.05709 D48 1.08068 0.00014 0.00000 -0.08905 -0.08923 0.99145 D49 -1.01252 -0.00213 0.00000 -0.10115 -0.10148 -1.11401 D50 1.26363 0.00173 0.00000 -0.09440 -0.09447 1.16915 D51 -0.98688 0.00155 0.00000 -0.07813 -0.07862 -1.06550 D52 -3.08009 -0.00071 0.00000 -0.09023 -0.09087 3.11223 D53 -0.22524 0.00022 0.00000 0.12080 0.12095 -0.10429 D54 1.85761 -0.00027 0.00000 0.12399 0.12409 1.98170 D55 -2.38372 0.00019 0.00000 0.11668 0.11719 -2.26652 D56 1.91851 0.00048 0.00000 0.13117 0.13085 2.04936 D57 -2.28182 -0.00002 0.00000 0.13437 0.13399 -2.14783 D58 -0.23996 0.00044 0.00000 0.12705 0.12709 -0.11287 D59 -2.32697 0.00015 0.00000 0.12457 0.12460 -2.20237 D60 -0.24411 -0.00035 0.00000 0.12777 0.12774 -0.11637 D61 1.79775 0.00011 0.00000 0.12045 0.12084 1.91859 D62 -0.01755 0.00028 0.00000 0.01288 0.01198 -0.00557 D63 3.12734 0.00020 0.00000 0.01614 0.01468 -3.14117 D64 -0.03059 0.00007 0.00000 0.01757 0.01864 -0.01195 D65 3.08559 0.00050 0.00000 0.03243 0.03374 3.11933 D66 -0.21643 0.00141 0.00000 0.13052 0.13058 -0.08585 D67 1.61349 -0.00002 0.00000 0.09794 0.09702 1.71051 D68 -1.99601 0.00030 0.00000 0.07922 0.07861 -1.91739 D69 -1.98487 0.00173 0.00000 0.13361 0.13439 -1.85047 D70 -0.15495 0.00030 0.00000 0.10104 0.10083 -0.05411 D71 2.51874 0.00062 0.00000 0.08231 0.08243 2.60117 D72 1.70214 0.00180 0.00000 0.10073 0.10135 1.80350 D73 -2.75112 0.00037 0.00000 0.06816 0.06779 -2.68333 D74 -0.07743 0.00068 0.00000 0.04943 0.04939 -0.02804 D75 1.99382 -0.00027 0.00000 -0.01953 -0.02248 1.97135 D76 -1.15194 -0.00017 0.00000 -0.02365 -0.02588 -1.17783 D77 0.06065 -0.00050 0.00000 -0.03922 -0.03898 0.02167 D78 -3.08511 -0.00040 0.00000 -0.04334 -0.04238 -3.12750 D79 -2.57830 -0.00033 0.00000 -0.06580 -0.06640 -2.64471 D80 0.55912 -0.00023 0.00000 -0.06992 -0.06981 0.48931 D81 -1.88805 0.00084 0.00000 -0.04759 -0.04478 -1.93282 D82 1.28549 0.00037 0.00000 -0.06614 -0.06370 1.22178 D83 0.06987 -0.00051 0.00000 -0.04371 -0.04415 0.02573 D84 -3.03978 -0.00099 0.00000 -0.06226 -0.06307 -3.10285 D85 2.77986 -0.00056 0.00000 -0.06569 -0.06589 2.71396 D86 -0.32979 -0.00103 0.00000 -0.08424 -0.08482 -0.41462 Item Value Threshold Converged? Maximum Force 0.022246 0.000450 NO RMS Force 0.002106 0.000300 NO Maximum Displacement 0.407495 0.001800 NO RMS Displacement 0.085448 0.001200 NO Predicted change in Energy=-2.535112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659077 1.505333 0.051231 2 1 0 -2.757045 1.493591 -0.024379 3 6 0 -0.979872 2.705140 0.276972 4 1 0 -1.536345 3.650435 0.366626 5 6 0 -0.913759 0.373711 -0.276455 6 1 0 -1.421286 -0.539952 -0.627461 7 6 0 0.410681 2.704626 0.181681 8 1 0 0.967279 3.655597 0.175939 9 6 0 0.454848 0.180796 0.283500 10 1 0 1.075287 -0.423360 -0.431426 11 1 0 0.357737 -0.435096 1.220715 12 6 0 1.167570 1.483689 0.614892 13 1 0 1.307443 1.556269 1.729740 14 1 0 2.194604 1.485302 0.163583 15 8 0 -1.460867 2.953306 -2.959353 16 6 0 -0.219569 1.097572 -2.186779 17 6 0 0.541334 2.255332 -1.930091 18 1 0 0.173022 0.098917 -2.395720 19 1 0 1.630279 2.306932 -1.857275 20 6 0 -1.489981 1.552576 -2.820640 21 6 0 -0.235693 3.417383 -2.437847 22 8 0 -2.494674 0.993302 -3.229383 23 8 0 -0.038870 4.620283 -2.503754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100631 0.000000 3 C 1.397073 2.171867 0.000000 4 H 2.171635 2.508977 1.100583 0.000000 5 C 1.394075 2.171492 2.397126 3.396776 0.000000 6 H 2.168031 2.506642 3.397568 4.308224 1.102529 7 C 2.395666 3.397580 1.393814 2.172480 2.719778 8 H 3.396605 4.311030 2.169095 2.510881 3.809690 9 C 2.505400 3.483457 2.903580 4.001269 1.491258 10 H 3.380764 4.304318 3.809596 4.904418 2.148405 11 H 3.033232 3.869361 3.541317 4.583511 2.124238 12 C 2.882380 3.976351 2.493519 3.473843 2.521603 13 H 3.408845 4.427293 2.943169 3.785596 3.218229 14 H 3.855370 4.955222 3.402669 4.318450 3.330344 15 O 3.346569 3.524899 3.281272 3.399091 3.761858 16 C 2.692051 3.357318 3.038487 3.843291 2.157594 17 C 3.054495 3.884750 2.717999 3.396759 2.896947 18 H 3.364842 4.019162 3.907025 4.813084 2.397476 19 H 3.886491 4.823861 3.395065 4.096126 3.564893 20 C 2.877233 3.070506 3.344222 3.815997 2.862627 21 C 3.446369 3.985350 2.903676 3.100174 3.794117 22 O 3.423861 3.254409 4.185635 4.572749 3.406313 23 O 4.342341 4.828248 3.505096 3.379663 4.874389 6 7 8 9 10 6 H 0.000000 7 C 3.812886 0.000000 8 H 4.894214 1.101898 0.000000 9 C 2.206629 2.526269 3.514028 0.000000 10 H 2.506971 3.256056 4.125343 1.122973 0.000000 11 H 2.567425 3.307604 4.265778 1.125666 1.801273 12 C 3.512939 1.500414 2.224856 1.521618 2.177185 13 H 4.170912 2.125887 2.633854 2.170358 2.939978 14 H 4.219250 2.160894 2.493323 2.177812 2.291265 15 O 4.200254 3.664781 4.027302 4.676844 4.921825 16 C 2.560679 2.930774 3.678931 2.719852 2.659163 17 C 3.655452 2.162987 2.564670 3.034990 3.115524 18 H 2.465099 3.672764 4.460297 2.695246 2.223805 19 H 4.350775 2.408925 2.528325 3.238056 3.129785 20 C 3.032067 3.735461 4.409117 3.911500 4.024086 21 C 4.510391 2.790653 2.887172 4.284631 4.527218 22 O 3.205156 4.796360 5.537973 4.658346 4.751853 23 O 5.662118 3.329173 3.020548 5.265129 5.565449 11 12 13 14 15 11 H 0.000000 12 C 2.169005 0.000000 13 H 2.264196 1.125930 0.000000 14 H 2.859989 1.121821 1.801372 0.000000 15 O 5.679925 4.673723 5.621641 5.026951 0.000000 16 C 3.780656 3.150016 4.228627 3.391573 2.362507 17 C 4.147250 2.732132 3.803942 2.776638 2.356980 18 H 3.660313 3.459842 4.519979 3.543852 3.336886 19 H 4.314174 2.646401 3.678912 2.253309 3.344781 20 C 4.868003 4.343985 5.341494 4.741970 1.407882 21 C 5.345916 3.876537 4.818069 4.050521 1.410102 22 O 5.475393 5.332069 6.274227 5.808924 2.232328 23 O 6.291726 4.584722 5.396592 4.683076 2.237959 16 17 18 19 20 16 C 0.000000 17 C 1.408996 0.000000 18 H 1.093204 2.236647 0.000000 19 H 2.234516 1.092596 2.699787 0.000000 20 C 1.490891 2.326625 2.249280 3.351589 0.000000 21 C 2.333413 1.487262 3.343806 2.247669 2.279753 22 O 2.504794 3.535282 2.934539 4.541314 1.220354 23 O 3.541556 2.501743 4.527617 2.924993 3.408367 21 22 23 21 C 0.000000 22 O 3.406712 0.000000 23 O 1.220677 4.439876 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 0.870616 -0.791521 1.394092 2 1 0 0.403223 -1.411877 2.173894 3 6 0 0.816941 0.602209 1.474394 4 1 0 0.294325 1.091005 2.310596 5 6 0 1.342575 -1.369528 0.216549 6 1 0 1.238175 -2.454845 0.052967 7 6 0 1.256407 1.344011 0.379261 8 1 0 1.067159 2.428467 0.331089 9 6 0 2.397875 -0.690864 -0.589434 10 1 0 2.283930 -0.966406 -1.672098 11 1 0 3.394654 -1.097174 -0.260086 12 6 0 2.402031 0.823169 -0.437753 13 1 0 3.351038 1.141221 0.077947 14 1 0 2.409123 1.310453 -1.448191 15 8 0 -2.155056 0.015444 0.213569 16 6 0 -0.285035 -0.708024 -1.035853 17 6 0 -0.265191 0.700705 -1.016953 18 1 0 0.099309 -1.349500 -1.833276 19 1 0 0.180086 1.348466 -1.775834 20 6 0 -1.473199 -1.129710 -0.240113 21 6 0 -1.456019 1.149966 -0.247509 22 8 0 -1.957048 -2.203946 0.077963 23 8 0 -1.933274 2.235716 0.041331 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566542 0.8596174 0.6519075 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6815434966 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.024356 -0.000670 0.005293 Ang= 2.86 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) = -0.511646564747E-01 A.U. after 16 cycles NFock= 15 Conv=0.31D-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 0.000794958 -0.000273929 0.000349757 2 1 -0.000044164 0.000059191 -0.000005943 3 6 0.000155054 -0.000138518 -0.000324316 4 1 -0.000135255 -0.000012960 0.000024694 5 6 0.000403295 0.000762789 -0.000966517 6 1 -0.000473221 0.000319289 0.000007150 7 6 0.002626187 -0.007429535 0.001659340 8 1 0.000134163 -0.000561642 -0.000002999 9 6 -0.000627927 0.000346637 0.000001402 10 1 0.000145419 -0.000178851 0.000308747 11 1 -0.000073236 0.000086561 0.000113637 12 6 -0.002489103 0.006059152 -0.001919511 13 1 -0.000058346 0.000120212 -0.000156223 14 1 -0.000256888 0.000147152 -0.000240254 15 8 0.000424569 0.001334783 0.000368839 16 6 -0.000822588 0.000770179 0.000776791 17 6 0.001660648 0.000965371 0.000763532 18 1 -0.000027469 0.000034806 0.000483243 19 1 0.000283026 -0.000281532 -0.000080208 20 6 0.000188397 -0.000675377 -0.000212422 21 6 -0.000952507 -0.000606036 -0.000597014 22 8 -0.000320609 -0.000553161 -0.000392238 23 8 -0.000534402 -0.000294581 0.000040512 ------------------------------------------------------------------- Cartesian Forces: Max 0.007429535 RMS 0.001358856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006871934 RMS 0.000632427 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 10 11 17 18 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.09623 -0.00621 0.00169 0.00586 0.00833 Eigenvalues --- 0.01086 0.01373 0.01506 0.01760 0.02122 Eigenvalues --- 0.02249 0.02590 0.02939 0.03118 0.03175 Eigenvalues --- 0.03505 0.03604 0.03742 0.03908 0.03964 Eigenvalues --- 0.04106 0.04339 0.04394 0.04527 0.05611 Eigenvalues --- 0.05985 0.06269 0.06707 0.07255 0.07772 Eigenvalues --- 0.08768 0.10117 0.10439 0.10796 0.11337 Eigenvalues --- 0.12324 0.13340 0.15487 0.18039 0.22491 Eigenvalues --- 0.23392 0.29415 0.30853 0.32504 0.32746 Eigenvalues --- 0.38140 0.39372 0.39661 0.39940 0.40067 Eigenvalues --- 0.40363 0.40559 0.40848 0.41078 0.41184 Eigenvalues --- 0.44179 0.44883 0.47746 0.52909 0.70898 Eigenvalues --- 0.72110 0.95011 0.96292 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60721 0.58157 -0.13574 0.13186 -0.12691 R19 R5 D15 D85 D12 1 -0.12000 -0.11847 0.11415 0.11233 0.10760 RFO step: Lambda0=7.651446589D-06 Lambda=-6.25390925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05472251 RMS(Int)= 0.00309199 Iteration 2 RMS(Cart)= 0.00294230 RMS(Int)= 0.00051829 Iteration 3 RMS(Cart)= 0.00002082 RMS(Int)= 0.00051791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00004 0.00000 -0.00026 -0.00026 2.07964 R2 2.64009 -0.00101 0.00000 -0.00052 -0.00100 2.63909 R3 2.63442 -0.00127 0.00000 -0.00243 -0.00272 2.63170 R4 2.07980 0.00006 0.00000 0.00033 0.00033 2.08013 R5 2.63393 -0.00022 0.00000 -0.00168 -0.00184 2.63208 R6 2.08348 -0.00005 0.00000 0.00071 0.00071 2.08419 R7 2.81807 -0.00050 0.00000 0.00253 0.00262 2.82069 R8 4.07726 -0.00080 0.00000 -0.07739 -0.07725 4.00001 R9 2.08229 -0.00042 0.00000 0.00080 0.00080 2.08309 R10 2.83537 -0.00687 0.00000 -0.07463 -0.07431 2.76107 R11 4.08745 -0.00065 0.00000 0.07465 0.07448 4.16194 R12 2.12211 -0.00002 0.00000 -0.00331 -0.00331 2.11880 R13 2.12720 0.00005 0.00000 0.00223 0.00223 2.12943 R14 2.87544 0.00024 0.00000 0.00762 0.00814 2.88358 R15 2.12770 -0.00015 0.00000 0.00086 0.00086 2.12856 R16 2.11993 -0.00014 0.00000 0.00203 0.00203 2.12196 R17 2.66051 0.00061 0.00000 0.00072 0.00078 2.66129 R18 2.66471 -0.00056 0.00000 -0.00516 -0.00496 2.65975 R19 2.66262 -0.00010 0.00000 -0.00130 -0.00149 2.66112 R20 2.06586 -0.00013 0.00000 0.00262 0.00262 2.06848 R21 2.81738 0.00001 0.00000 0.00448 0.00431 2.82168 R22 2.06471 0.00026 0.00000 -0.00344 -0.00344 2.06127 R23 2.81052 0.00059 0.00000 0.00470 0.00478 2.81530 R24 2.30614 0.00065 0.00000 0.00211 0.00211 2.30824 R25 2.30675 -0.00038 0.00000 -0.00053 -0.00053 2.30621 A1 2.10047 0.00019 0.00000 0.00464 0.00466 2.10513 A2 2.10427 0.00024 0.00000 0.00764 0.00764 2.11191 A3 2.06597 -0.00043 0.00000 -0.01488 -0.01510 2.05087 A4 2.10015 -0.00020 0.00000 -0.00333 -0.00339 2.09676 A5 2.06424 0.00013 0.00000 -0.00179 -0.00183 2.06241 A6 2.10635 0.00009 0.00000 0.00436 0.00442 2.11077 A7 2.09602 -0.00014 0.00000 0.00055 0.00014 2.09617 A8 2.10297 -0.00047 0.00000 -0.01628 -0.01712 2.08585 A9 1.67880 0.00041 0.00000 0.00428 0.00488 1.68369 A10 2.02062 0.00057 0.00000 0.00374 0.00443 2.02505 A11 1.71555 -0.00001 0.00000 -0.02089 -0.02078 1.69477 A12 1.65146 -0.00032 0.00000 0.04850 0.04795 1.69941 A13 2.09900 -0.00014 0.00000 0.00223 0.00197 2.10097 A14 2.07583 0.00061 0.00000 0.02346 0.02333 2.09916 A15 1.69823 -0.00002 0.00000 0.01604 0.01663 1.71486 A16 2.03641 -0.00052 0.00000 -0.01826 -0.01806 2.01835 A17 1.71496 -0.00035 0.00000 -0.01386 -0.01376 1.70121 A18 1.65328 0.00052 0.00000 -0.02137 -0.02252 1.63077 A19 1.91516 0.00023 0.00000 0.01028 0.01076 1.92592 A20 1.87993 0.00010 0.00000 -0.01577 -0.01529 1.86464 A21 1.98328 -0.00033 0.00000 0.00034 -0.00156 1.98171 A22 1.85809 -0.00010 0.00000 0.00786 0.00769 1.86578 A23 1.91827 -0.00002 0.00000 0.00848 0.00901 1.92728 A24 1.90452 0.00013 0.00000 -0.01134 -0.01100 1.89352 A25 1.97969 0.00046 0.00000 -0.00296 -0.00447 1.97522 A26 1.87140 -0.00029 0.00000 0.01209 0.01247 1.88387 A27 1.92251 -0.00023 0.00000 -0.00154 -0.00101 1.92150 A28 1.90607 -0.00013 0.00000 -0.00592 -0.00544 1.90063 A29 1.92030 0.00000 0.00000 0.00119 0.00160 1.92191 A30 1.85930 0.00016 0.00000 -0.00269 -0.00293 1.85637 A31 1.88490 -0.00016 0.00000 -0.00110 -0.00255 1.88235 A32 1.86306 -0.00006 0.00000 0.02138 0.02077 1.88383 A33 1.54908 0.00008 0.00000 0.01336 0.01374 1.56282 A34 1.77691 -0.00009 0.00000 -0.01038 -0.01007 1.76684 A35 2.20372 -0.00030 0.00000 -0.01260 -0.01321 2.19051 A36 1.86174 0.00054 0.00000 0.00753 0.00759 1.86932 A37 2.09850 -0.00024 0.00000 -0.00906 -0.00890 2.08959 A38 1.89223 -0.00040 0.00000 -0.03529 -0.03576 1.85647 A39 1.55612 -0.00010 0.00000 -0.03506 -0.03409 1.52203 A40 1.71071 0.00062 0.00000 -0.00639 -0.00615 1.70456 A41 2.20083 0.00015 0.00000 0.03521 0.03337 2.23421 A42 1.87306 -0.00064 0.00000 -0.01048 -0.01139 1.86167 A43 2.10199 0.00050 0.00000 0.01455 0.01368 2.11567 A44 1.90488 -0.00026 0.00000 -0.00436 -0.00567 1.89922 A45 2.02638 0.00043 0.00000 0.01045 0.01111 2.03748 A46 2.35190 -0.00017 0.00000 -0.00610 -0.00545 2.34645 A47 1.89975 0.00053 0.00000 0.00730 0.00563 1.90538 A48 2.03135 -0.00075 0.00000 -0.00830 -0.00854 2.02281 A49 2.35202 0.00023 0.00000 0.00025 0.00002 2.35204 D1 -0.01536 -0.00011 0.00000 0.03018 0.03004 0.01468 D2 -2.98929 -0.00024 0.00000 0.03480 0.03483 -2.95446 D3 2.95813 -0.00007 0.00000 0.01353 0.01311 2.97124 D4 -0.01580 -0.00020 0.00000 0.01814 0.01790 0.00210 D5 0.01389 -0.00020 0.00000 -0.02720 -0.02722 -0.01332 D6 -2.73650 -0.00022 0.00000 0.00734 0.00685 -2.72965 D7 1.81732 0.00000 0.00000 -0.04911 -0.04871 1.76861 D8 -2.95922 -0.00023 0.00000 -0.01020 -0.00991 -2.96913 D9 0.57358 -0.00025 0.00000 0.02434 0.02416 0.59774 D10 -1.15579 -0.00003 0.00000 -0.03211 -0.03140 -1.18719 D11 2.95295 -0.00005 0.00000 -0.03450 -0.03486 2.91809 D12 -0.60006 -0.00031 0.00000 -0.01847 -0.01850 -0.61857 D13 1.13725 0.00042 0.00000 -0.02878 -0.02959 1.10766 D14 -0.02036 -0.00015 0.00000 -0.02910 -0.02924 -0.04960 D15 2.70981 -0.00041 0.00000 -0.01307 -0.01289 2.69693 D16 -1.83606 0.00032 0.00000 -0.02338 -0.02398 -1.86004 D17 -2.63805 -0.00017 0.00000 -0.11118 -0.11083 -2.74888 D18 1.62922 -0.00023 0.00000 -0.11722 -0.11705 1.51217 D19 -0.48270 -0.00025 0.00000 -0.09203 -0.09180 -0.57450 D20 0.87862 -0.00004 0.00000 -0.07762 -0.07743 0.80119 D21 -1.13729 -0.00010 0.00000 -0.08366 -0.08366 -1.22095 D22 3.03398 -0.00013 0.00000 -0.05847 -0.05841 2.97557 D23 -0.89327 0.00003 0.00000 -0.07949 -0.07965 -0.97292 D24 -2.90918 -0.00003 0.00000 -0.08552 -0.08588 -2.99506 D25 1.26208 -0.00006 0.00000 -0.06033 -0.06063 1.20146 D26 1.07589 0.00013 0.00000 0.05955 0.06017 1.13606 D27 -2.97878 -0.00017 0.00000 0.05537 0.05588 -2.92291 D28 -0.87278 -0.00041 0.00000 0.04813 0.04884 -0.82394 D29 -3.08321 0.00007 0.00000 0.05659 0.05699 -3.02622 D30 -0.85470 -0.00023 0.00000 0.05241 0.05270 -0.80200 D31 1.25130 -0.00046 0.00000 0.04516 0.04566 1.29696 D32 -1.04271 0.00059 0.00000 0.06689 0.06752 -0.97519 D33 1.18580 0.00030 0.00000 0.06272 0.06322 1.24903 D34 -2.99138 0.00006 0.00000 0.05547 0.05619 -2.93519 D35 0.63922 0.00001 0.00000 -0.04814 -0.04818 0.59104 D36 -1.46648 0.00009 0.00000 -0.04721 -0.04715 -1.51363 D37 2.80025 0.00017 0.00000 -0.04993 -0.05010 2.75014 D38 -2.89927 -0.00017 0.00000 -0.02835 -0.02846 -2.92774 D39 1.27822 -0.00009 0.00000 -0.02742 -0.02744 1.25078 D40 -0.73824 -0.00001 0.00000 -0.03014 -0.03039 -0.76863 D41 -1.12418 -0.00038 0.00000 -0.05885 -0.05854 -1.18273 D42 3.05330 -0.00030 0.00000 -0.05792 -0.05752 2.99579 D43 1.03684 -0.00022 0.00000 -0.06064 -0.06047 0.97637 D44 -0.92529 -0.00022 0.00000 0.04537 0.04511 -0.88019 D45 3.12324 -0.00025 0.00000 0.03025 0.02966 -3.13028 D46 1.01778 -0.00078 0.00000 0.02138 0.02094 1.03872 D47 -3.05709 0.00001 0.00000 0.04237 0.04233 -3.01476 D48 0.99145 -0.00001 0.00000 0.02725 0.02688 1.01833 D49 -1.11401 -0.00055 0.00000 0.01838 0.01816 -1.09585 D50 1.16915 0.00050 0.00000 0.06789 0.06716 1.23632 D51 -1.06550 0.00047 0.00000 0.05277 0.05172 -1.01378 D52 3.11223 -0.00006 0.00000 0.04390 0.04299 -3.12796 D53 -0.10429 0.00014 0.00000 0.09673 0.09684 -0.00746 D54 1.98170 -0.00001 0.00000 0.10601 0.10597 2.08767 D55 -2.26652 0.00011 0.00000 0.09999 0.10019 -2.16634 D56 2.04936 0.00020 0.00000 0.11689 0.11682 2.16618 D57 -2.14783 0.00004 0.00000 0.12617 0.12595 -2.02188 D58 -0.11287 0.00016 0.00000 0.12015 0.12017 0.00730 D59 -2.20237 0.00014 0.00000 0.12462 0.12479 -2.07759 D60 -0.11637 -0.00002 0.00000 0.13391 0.13391 0.01754 D61 1.91859 0.00010 0.00000 0.12789 0.12813 2.04672 D62 -0.00557 0.00014 0.00000 0.08454 0.08427 0.07870 D63 -3.14117 0.00010 0.00000 0.08615 0.08593 -3.05524 D64 -0.01195 0.00000 0.00000 -0.09969 -0.10001 -0.11196 D65 3.11933 0.00007 0.00000 -0.15984 -0.15994 2.95939 D66 -0.08585 0.00039 0.00000 -0.05115 -0.05061 -0.13646 D67 1.71051 0.00000 0.00000 -0.10924 -0.11034 1.60017 D68 -1.91739 0.00012 0.00000 -0.02492 -0.02505 -1.94244 D69 -1.85047 0.00045 0.00000 -0.08035 -0.07926 -1.92973 D70 -0.05411 0.00007 0.00000 -0.13844 -0.13899 -0.19310 D71 2.60117 0.00019 0.00000 -0.05412 -0.05369 2.54748 D72 1.80350 0.00048 0.00000 -0.05082 -0.04995 1.75355 D73 -2.68333 0.00010 0.00000 -0.10891 -0.10968 -2.79301 D74 -0.02804 0.00022 0.00000 -0.02459 -0.02439 -0.05243 D75 1.97135 -0.00014 0.00000 -0.01395 -0.01440 1.95694 D76 -1.17783 -0.00009 0.00000 -0.01591 -0.01639 -1.19422 D77 0.02167 -0.00022 0.00000 -0.03584 -0.03573 -0.01405 D78 -3.12750 -0.00017 0.00000 -0.03779 -0.03772 3.11797 D79 -2.64471 -0.00016 0.00000 -0.00678 -0.00652 -2.65123 D80 0.48931 -0.00010 0.00000 -0.00873 -0.00851 0.48080 D81 -1.93282 0.00023 0.00000 0.12105 0.12128 -1.81154 D82 1.22178 0.00013 0.00000 0.19700 0.19731 1.41909 D83 0.02573 -0.00015 0.00000 0.07735 0.07736 0.10308 D84 -3.10285 -0.00024 0.00000 0.15330 0.15338 -2.94947 D85 2.71396 -0.00012 0.00000 0.16340 0.16283 2.87680 D86 -0.41462 -0.00021 0.00000 0.23935 0.23886 -0.17575 Item Value Threshold Converged? Maximum Force 0.006872 0.000450 NO RMS Force 0.000632 0.000300 NO Maximum Displacement 0.285158 0.001800 NO RMS Displacement 0.054848 0.001200 NO Predicted change in Energy=-2.328754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.666287 1.466083 0.027974 2 1 0 -2.760987 1.444564 -0.082752 3 6 0 -1.002237 2.664485 0.298550 4 1 0 -1.573190 3.598082 0.417181 5 6 0 -0.888598 0.363479 -0.316840 6 1 0 -1.367880 -0.554666 -0.695911 7 6 0 0.387317 2.681936 0.204550 8 1 0 0.933800 3.639254 0.200979 9 6 0 0.458544 0.191319 0.302483 10 1 0 1.102540 -0.463417 -0.340734 11 1 0 0.303071 -0.356084 1.275086 12 6 0 1.166907 1.510302 0.597368 13 1 0 1.363219 1.579448 1.704356 14 1 0 2.171537 1.529628 0.096133 15 8 0 -1.480099 2.997751 -2.856758 16 6 0 -0.234437 1.108542 -2.186984 17 6 0 0.564261 2.243115 -1.946427 18 1 0 0.137927 0.111825 -2.443945 19 1 0 1.645832 2.286926 -1.811954 20 6 0 -1.519726 1.592508 -2.772960 21 6 0 -0.199178 3.418126 -2.452383 22 8 0 -2.534336 1.046193 -3.178041 23 8 0 0.065044 4.592281 -2.654653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100496 0.000000 3 C 1.396546 2.174121 0.000000 4 H 2.169232 2.509668 1.100756 0.000000 5 C 1.392635 2.174714 2.384585 3.386754 0.000000 6 H 2.167138 2.512694 3.389039 4.304235 1.102904 7 C 2.393067 3.394916 1.392839 2.174425 2.697230 8 H 3.393089 4.306810 2.169777 2.516632 3.784173 9 C 2.493048 3.476264 2.872359 3.968266 1.492646 10 H 3.394897 4.316687 3.823943 4.922371 2.156145 11 H 2.958709 3.804538 3.432388 4.460020 2.114729 12 C 2.890183 3.986884 2.475200 3.449554 2.525090 13 H 3.464249 4.496780 2.957867 3.788694 3.261057 14 H 3.838956 4.936500 3.376642 4.290053 3.300739 15 O 3.271445 3.427561 3.208642 3.329826 3.706810 16 C 2.661592 3.305171 3.031230 3.843403 2.116715 17 C 3.078536 3.894643 2.769728 3.462843 2.880865 18 H 3.346579 3.969273 3.916290 4.823687 2.375218 19 H 3.876758 4.808302 3.407205 4.129198 3.515444 20 C 2.807614 2.966452 3.294102 3.768579 2.818042 21 C 3.480668 4.009110 2.963193 3.186643 3.790344 22 O 3.347888 3.129039 4.129514 4.512379 3.370612 23 O 4.468457 4.950681 3.684684 3.620554 4.925197 6 7 8 9 10 6 H 0.000000 7 C 3.790402 0.000000 8 H 4.867351 1.102321 0.000000 9 C 2.211133 2.493560 3.482014 0.000000 10 H 2.497489 3.271411 4.141719 1.121221 0.000000 11 H 2.591591 3.222221 4.185003 1.126845 1.805975 12 C 3.515937 1.461093 2.178049 1.525927 2.186264 13 H 4.215997 2.101733 2.585990 2.170389 2.902352 14 H 4.183191 2.126737 2.448164 2.183574 2.303440 15 O 4.159509 3.599804 3.948187 4.649215 4.998008 16 C 2.504847 2.929434 3.670374 2.742074 2.768972 17 C 3.622781 2.202403 2.587878 3.046086 3.192696 18 H 2.401519 3.698945 4.480155 2.766221 2.384298 19 H 4.289832 2.409602 2.527386 3.205006 3.166077 20 C 2.991246 3.699897 4.365005 3.916023 4.125389 21 C 4.498237 2.818731 2.893590 4.293503 4.606507 22 O 3.175585 4.759584 5.492696 4.669282 4.853463 23 O 5.690431 3.453740 3.133310 5.316762 5.656032 11 12 13 14 15 11 H 0.000000 12 C 2.165390 0.000000 13 H 2.248215 1.126385 0.000000 14 H 2.904652 1.122894 1.800623 0.000000 15 O 5.612489 4.598927 5.558759 4.920304 0.000000 16 C 3.797365 3.142896 4.232823 3.343449 2.359952 17 C 4.147554 2.714975 3.795656 2.695264 2.361691 18 H 3.751987 3.502017 4.567676 3.549328 3.334214 19 H 4.279992 2.576305 3.597893 2.119119 3.371695 20 C 4.848328 4.310901 5.325214 4.675582 1.408296 21 C 5.328315 3.847981 4.806277 3.960006 1.407477 22 O 5.463296 5.307383 6.270017 5.753188 2.241254 23 O 6.323434 4.613928 5.455583 4.624281 2.229537 16 17 18 19 20 16 C 0.000000 17 C 1.408205 0.000000 18 H 1.094591 2.229726 0.000000 19 H 2.250477 1.090778 2.721076 0.000000 20 C 1.493170 2.334405 2.246884 3.380311 0.000000 21 C 2.325050 1.489793 3.323452 2.256950 2.275851 22 O 2.505118 3.542711 2.924539 4.569400 1.221469 23 O 3.527724 2.503874 4.485999 2.919536 3.394720 21 22 23 21 C 0.000000 22 O 3.406701 0.000000 23 O 1.220396 4.427804 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 0.890037 -0.890335 1.321187 2 1 0 0.417494 -1.578344 2.038430 3 6 0 0.831535 0.491226 1.516653 4 1 0 0.321757 0.903146 2.401024 5 6 0 1.359493 -1.346716 0.092057 6 1 0 1.272628 -2.414136 -0.171509 7 6 0 1.241470 1.320525 0.475395 8 1 0 1.018567 2.399757 0.501538 9 6 0 2.426944 -0.581682 -0.617354 10 1 0 2.407696 -0.811629 -1.714574 11 1 0 3.413799 -0.954953 -0.221670 12 6 0 2.352120 0.924997 -0.387626 13 1 0 3.308504 1.267821 0.098732 14 1 0 2.286927 1.462864 -1.371160 15 8 0 -2.095143 -0.019799 0.304716 16 6 0 -0.278221 -0.658754 -1.059068 17 6 0 -0.285924 0.748374 -1.004567 18 1 0 0.073607 -1.260364 -1.903113 19 1 0 0.191939 1.449753 -1.689776 20 6 0 -1.431104 -1.136319 -0.239099 21 6 0 -1.485936 1.138718 -0.212679 22 8 0 -1.891407 -2.234960 0.031263 23 8 0 -2.067875 2.189245 0.004356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2613098 0.8597637 0.6535998 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 469.1542506714 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.021536 -0.001643 -0.012772 Ang= -2.88 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) = -0.488446900005E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-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 -0.000938790 0.002556859 0.000467208 2 1 -0.000009587 -0.000143705 0.000701797 3 6 -0.001203025 0.003475251 -0.000968090 4 1 0.000378761 0.000126893 -0.000341768 5 6 0.001291886 -0.004887566 -0.000773929 6 1 -0.000436146 -0.000201448 0.000782524 7 6 -0.010282600 0.019333297 -0.004169006 8 1 -0.001292934 0.002110435 -0.000268137 9 6 -0.000739703 -0.001027054 0.001585714 10 1 -0.000096875 0.000643686 -0.000449101 11 1 0.000681453 -0.000804242 -0.000581083 12 6 0.010625472 -0.019816292 0.003708397 13 1 0.000534523 -0.000382757 0.000810896 14 1 0.001317002 -0.001524677 0.000796173 15 8 -0.002599955 -0.002791434 -0.003414045 16 6 0.003668721 -0.002522009 -0.001294775 17 6 -0.007038344 0.004854322 0.002534072 18 1 0.000188861 -0.000420698 0.001284603 19 1 0.000202311 -0.000880118 -0.003632494 20 6 -0.000848934 -0.000158267 0.000217272 21 6 0.004942516 -0.001555100 -0.001640250 22 8 0.001976599 0.002104091 0.000999554 23 8 -0.000321214 0.001910533 0.003644468 ------------------------------------------------------------------- Cartesian Forces: Max 0.019816292 RMS 0.004313925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023986034 RMS 0.002188376 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 13 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 --- -0.09586 -0.00208 0.00336 0.00632 0.00871 Eigenvalues --- 0.01097 0.01368 0.01503 0.01774 0.02129 Eigenvalues --- 0.02244 0.02628 0.02919 0.03113 0.03172 Eigenvalues --- 0.03480 0.03602 0.03726 0.03869 0.03961 Eigenvalues --- 0.04104 0.04336 0.04387 0.04541 0.05601 Eigenvalues --- 0.05970 0.06269 0.06698 0.07250 0.07789 Eigenvalues --- 0.08765 0.10108 0.10439 0.10744 0.11327 Eigenvalues --- 0.12296 0.13336 0.15472 0.17998 0.22279 Eigenvalues --- 0.23365 0.29262 0.30742 0.32314 0.33741 Eigenvalues --- 0.38052 0.39442 0.39655 0.39947 0.40065 Eigenvalues --- 0.40369 0.40569 0.40843 0.41074 0.41141 Eigenvalues --- 0.44337 0.44868 0.47757 0.52923 0.70704 Eigenvalues --- 0.72176 0.95018 0.96290 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60841 0.58078 -0.13808 0.13118 -0.12539 R5 R19 D15 D85 D12 1 -0.11989 -0.11936 0.11627 0.11162 0.10876 RFO step: Lambda0=6.792344417D-06 Lambda=-4.01628905D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08203069 RMS(Int)= 0.00562019 Iteration 2 RMS(Cart)= 0.00525390 RMS(Int)= 0.00083926 Iteration 3 RMS(Cart)= 0.00005336 RMS(Int)= 0.00083761 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00083761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07964 -0.00006 0.00000 0.00003 0.00003 2.07967 R2 2.63909 0.00238 0.00000 0.00347 0.00315 2.64224 R3 2.63170 0.00560 0.00000 -0.00438 -0.00425 2.62745 R4 2.08013 -0.00013 0.00000 -0.00008 -0.00008 2.08005 R5 2.63208 0.00006 0.00000 0.00227 0.00184 2.63393 R6 2.08419 0.00009 0.00000 -0.00107 -0.00107 2.08312 R7 2.82069 0.00099 0.00000 -0.00353 -0.00317 2.81753 R8 4.00001 0.00169 0.00000 0.07906 0.07884 4.07886 R9 2.08309 0.00119 0.00000 0.00051 0.00051 2.08359 R10 2.76107 0.02399 0.00000 0.02971 0.03006 2.79112 R11 4.16194 0.00056 0.00000 -0.06694 -0.06707 4.09487 R12 2.11880 -0.00017 0.00000 0.00127 0.00127 2.12007 R13 2.12943 -0.00020 0.00000 -0.00072 -0.00072 2.12871 R14 2.88358 -0.00096 0.00000 -0.00496 -0.00407 2.87951 R15 2.12856 0.00087 0.00000 -0.00049 -0.00049 2.12807 R16 2.12196 0.00080 0.00000 0.00034 0.00034 2.12231 R17 2.66129 -0.00114 0.00000 0.00213 0.00225 2.66354 R18 2.65975 0.00265 0.00000 0.00030 0.00046 2.66021 R19 2.66112 0.00108 0.00000 -0.00024 -0.00098 2.66015 R20 2.06848 0.00015 0.00000 -0.00220 -0.00220 2.06628 R21 2.82168 0.00007 0.00000 -0.00858 -0.00868 2.81301 R22 2.06127 -0.00028 0.00000 0.00331 0.00331 2.06458 R23 2.81530 -0.00243 0.00000 0.00473 0.00473 2.82003 R24 2.30824 -0.00291 0.00000 -0.00073 -0.00073 2.30751 R25 2.30621 0.00116 0.00000 0.00028 0.00028 2.30649 A1 2.10513 -0.00116 0.00000 -0.00151 -0.00179 2.10334 A2 2.11191 -0.00076 0.00000 -0.00126 -0.00142 2.11049 A3 2.05087 0.00192 0.00000 0.00633 0.00645 2.05732 A4 2.09676 0.00110 0.00000 0.00131 0.00139 2.09815 A5 2.06241 -0.00125 0.00000 0.00330 0.00290 2.06531 A6 2.11077 0.00014 0.00000 -0.00388 -0.00366 2.10712 A7 2.09617 0.00026 0.00000 0.00375 0.00320 2.09936 A8 2.08585 0.00137 0.00000 0.00375 0.00385 2.08970 A9 1.68369 -0.00192 0.00000 -0.00260 -0.00284 1.68085 A10 2.02505 -0.00167 0.00000 0.00118 0.00154 2.02659 A11 1.69477 0.00080 0.00000 0.00475 0.00594 1.70071 A12 1.69941 0.00131 0.00000 -0.02346 -0.02483 1.67458 A13 2.10097 -0.00082 0.00000 -0.00736 -0.00743 2.09355 A14 2.09916 -0.00098 0.00000 0.00193 0.00185 2.10101 A15 1.71486 0.00017 0.00000 -0.02941 -0.02959 1.68527 A16 2.01835 0.00203 0.00000 0.00402 0.00425 2.02260 A17 1.70121 0.00034 0.00000 0.01650 0.01744 1.71865 A18 1.63077 -0.00108 0.00000 0.01864 0.01743 1.64819 A19 1.92592 -0.00056 0.00000 -0.00183 -0.00160 1.92432 A20 1.86464 -0.00017 0.00000 0.00434 0.00462 1.86926 A21 1.98171 0.00135 0.00000 0.00012 -0.00077 1.98095 A22 1.86578 0.00007 0.00000 -0.00477 -0.00489 1.86089 A23 1.92728 -0.00058 0.00000 -0.00431 -0.00433 1.92296 A24 1.89352 -0.00016 0.00000 0.00663 0.00715 1.90068 A25 1.97522 -0.00218 0.00000 0.00790 0.00708 1.98230 A26 1.88387 0.00091 0.00000 -0.00087 -0.00072 1.88315 A27 1.92150 0.00190 0.00000 -0.00254 -0.00221 1.91930 A28 1.90063 0.00044 0.00000 0.00258 0.00316 1.90379 A29 1.92191 -0.00023 0.00000 -0.00455 -0.00464 1.91727 A30 1.85637 -0.00075 0.00000 -0.00305 -0.00317 1.85320 A31 1.88235 -0.00038 0.00000 0.00553 0.00372 1.88607 A32 1.88383 0.00070 0.00000 -0.00422 -0.00733 1.87651 A33 1.56282 -0.00101 0.00000 -0.01624 -0.01473 1.54809 A34 1.76684 0.00061 0.00000 -0.01915 -0.01774 1.74910 A35 2.19051 0.00132 0.00000 0.00588 0.00534 2.19585 A36 1.86932 -0.00183 0.00000 0.00194 0.00219 1.87151 A37 2.08959 0.00049 0.00000 0.01411 0.01366 2.10325 A38 1.85647 0.00050 0.00000 0.02347 0.02018 1.87664 A39 1.52203 0.00100 0.00000 0.02872 0.03055 1.55258 A40 1.70456 -0.00139 0.00000 0.04301 0.04487 1.74943 A41 2.23421 -0.00145 0.00000 -0.02291 -0.02439 2.20982 A42 1.86167 0.00192 0.00000 0.00401 0.00243 1.86410 A43 2.11567 -0.00065 0.00000 -0.01982 -0.02193 2.09374 A44 1.89922 0.00129 0.00000 0.00257 0.00113 1.90034 A45 2.03748 -0.00166 0.00000 -0.00699 -0.00628 2.03121 A46 2.34645 0.00037 0.00000 0.00447 0.00518 2.35163 A47 1.90538 -0.00092 0.00000 -0.00072 -0.00266 1.90272 A48 2.02281 0.00118 0.00000 0.00749 0.00753 2.03033 A49 2.35204 -0.00021 0.00000 -0.00203 -0.00202 2.35002 D1 0.01468 0.00032 0.00000 -0.00434 -0.00434 0.01034 D2 -2.95446 0.00034 0.00000 -0.00866 -0.00810 -2.96255 D3 2.97124 0.00026 0.00000 0.01686 0.01616 2.98740 D4 0.00210 0.00029 0.00000 0.01254 0.01241 0.01451 D5 -0.01332 0.00058 0.00000 0.03290 0.03293 0.01961 D6 -2.72965 0.00110 0.00000 0.00960 0.00901 -2.72064 D7 1.76861 0.00040 0.00000 0.03781 0.03896 1.80757 D8 -2.96913 0.00068 0.00000 0.01164 0.01238 -2.95675 D9 0.59774 0.00120 0.00000 -0.01166 -0.01155 0.58619 D10 -1.18719 0.00050 0.00000 0.01655 0.01840 -1.16879 D11 2.91809 0.00022 0.00000 0.03453 0.03401 2.95210 D12 -0.61857 0.00135 0.00000 0.03130 0.03112 -0.58745 D13 1.10766 -0.00005 0.00000 0.03574 0.03396 1.14162 D14 -0.04960 0.00015 0.00000 0.02963 0.02971 -0.01990 D15 2.69693 0.00128 0.00000 0.02640 0.02682 2.72375 D16 -1.86004 -0.00012 0.00000 0.03084 0.02966 -1.83037 D17 -2.74888 0.00056 0.00000 -0.01476 -0.01431 -2.76319 D18 1.51217 0.00086 0.00000 -0.01059 -0.01026 1.50190 D19 -0.57450 0.00037 0.00000 -0.02182 -0.02185 -0.59635 D20 0.80119 0.00064 0.00000 -0.03772 -0.03763 0.76356 D21 -1.22095 0.00094 0.00000 -0.03355 -0.03359 -1.25454 D22 2.97557 0.00045 0.00000 -0.04478 -0.04517 2.93040 D23 -0.97292 -0.00057 0.00000 -0.03107 -0.03172 -1.00464 D24 -2.99506 -0.00027 0.00000 -0.02690 -0.02767 -3.02273 D25 1.20146 -0.00076 0.00000 -0.03813 -0.03926 1.16220 D26 1.13606 -0.00142 0.00000 -0.11463 -0.11374 1.02232 D27 -2.92291 -0.00024 0.00000 -0.11582 -0.11542 -3.03832 D28 -0.82394 0.00009 0.00000 -0.10705 -0.10623 -0.93017 D29 -3.02622 -0.00141 0.00000 -0.11034 -0.10982 -3.13605 D30 -0.80200 -0.00023 0.00000 -0.11153 -0.11150 -0.91350 D31 1.29696 0.00011 0.00000 -0.10276 -0.10231 1.19465 D32 -0.97519 -0.00269 0.00000 -0.11301 -0.11214 -1.08734 D33 1.24903 -0.00151 0.00000 -0.11419 -0.11382 1.13521 D34 -2.93519 -0.00117 0.00000 -0.10543 -0.10463 -3.03982 D35 0.59104 -0.00028 0.00000 -0.06374 -0.06359 0.52745 D36 -1.51363 -0.00009 0.00000 -0.07136 -0.07156 -1.58519 D37 2.75014 -0.00072 0.00000 -0.06588 -0.06620 2.68394 D38 -2.92774 0.00022 0.00000 -0.06928 -0.06888 -2.99662 D39 1.25078 0.00041 0.00000 -0.07690 -0.07685 1.17393 D40 -0.76863 -0.00022 0.00000 -0.07143 -0.07150 -0.84013 D41 -1.18273 0.00036 0.00000 -0.04096 -0.03983 -1.22256 D42 2.99579 0.00055 0.00000 -0.04858 -0.04780 2.94799 D43 0.97637 -0.00008 0.00000 -0.04310 -0.04245 0.93393 D44 -0.88019 -0.00103 0.00000 -0.11503 -0.11534 -0.99553 D45 -3.13028 0.00008 0.00000 -0.10462 -0.10452 3.04839 D46 1.03872 0.00065 0.00000 -0.08933 -0.08971 0.94901 D47 -3.01476 -0.00030 0.00000 -0.10431 -0.10454 -3.11930 D48 1.01833 0.00081 0.00000 -0.09390 -0.09372 0.92461 D49 -1.09585 0.00137 0.00000 -0.07861 -0.07891 -1.17476 D50 1.23632 -0.00222 0.00000 -0.11387 -0.11479 1.12152 D51 -1.01378 -0.00111 0.00000 -0.10346 -0.10397 -1.11775 D52 -3.12796 -0.00055 0.00000 -0.08817 -0.08916 3.06606 D53 -0.00746 0.00025 0.00000 0.05433 0.05443 0.04697 D54 2.08767 0.00031 0.00000 0.06010 0.06033 2.14800 D55 -2.16634 -0.00048 0.00000 0.05537 0.05572 -2.11062 D56 2.16618 0.00007 0.00000 0.04860 0.04836 2.21455 D57 -2.02188 0.00012 0.00000 0.05438 0.05426 -1.96761 D58 0.00730 -0.00066 0.00000 0.04964 0.04965 0.05696 D59 -2.07759 -0.00026 0.00000 0.04431 0.04420 -2.03339 D60 0.01754 -0.00021 0.00000 0.05008 0.05010 0.06764 D61 2.04672 -0.00099 0.00000 0.04535 0.04549 2.09221 D62 0.07870 -0.00048 0.00000 -0.08137 -0.08220 -0.00349 D63 -3.05524 -0.00044 0.00000 -0.08662 -0.08775 3.14019 D64 -0.11196 0.00071 0.00000 0.11044 0.11095 -0.00101 D65 2.95939 0.00128 0.00000 0.16650 0.16764 3.12702 D66 -0.13646 -0.00062 0.00000 0.12585 0.12654 -0.00992 D67 1.60017 0.00051 0.00000 0.17425 0.17312 1.77329 D68 -1.94244 0.00002 0.00000 0.06778 0.06748 -1.87495 D69 -1.92973 -0.00050 0.00000 0.14784 0.14932 -1.78041 D70 -0.19310 0.00063 0.00000 0.19624 0.19590 0.00280 D71 2.54748 0.00014 0.00000 0.08977 0.09027 2.63774 D72 1.75355 -0.00043 0.00000 0.10313 0.10427 1.85782 D73 -2.79301 0.00070 0.00000 0.15153 0.15085 -2.64216 D74 -0.05243 0.00021 0.00000 0.04506 0.04522 -0.00722 D75 1.95694 0.00045 0.00000 0.00863 0.00628 1.96323 D76 -1.19422 0.00039 0.00000 0.01512 0.01321 -1.18100 D77 -0.01405 0.00006 0.00000 0.02062 0.02093 0.00687 D78 3.11797 -0.00001 0.00000 0.02711 0.02786 -3.13736 D79 -2.65123 -0.00024 0.00000 -0.01827 -0.01844 -2.66967 D80 0.48080 -0.00031 0.00000 -0.01177 -0.01151 0.46929 D81 -1.81154 -0.00107 0.00000 -0.13935 -0.13741 -1.94895 D82 1.41909 -0.00187 0.00000 -0.21099 -0.20937 1.20972 D83 0.10308 -0.00057 0.00000 -0.09741 -0.09776 0.00533 D84 -2.94947 -0.00137 0.00000 -0.16905 -0.16972 -3.11919 D85 2.87680 -0.00130 0.00000 -0.19647 -0.19618 2.68061 D86 -0.17575 -0.00210 0.00000 -0.26810 -0.26814 -0.44390 Item Value Threshold Converged? Maximum Force 0.023986 0.000450 NO RMS Force 0.002188 0.000300 NO Maximum Displacement 0.422246 0.001800 NO RMS Displacement 0.083097 0.001200 NO Predicted change in Energy=-3.361092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660621 1.524225 0.028690 2 1 0 -2.755973 1.539529 -0.076650 3 6 0 -0.956777 2.702041 0.297677 4 1 0 -1.495550 3.654556 0.416054 5 6 0 -0.927347 0.388607 -0.296670 6 1 0 -1.435940 -0.509477 -0.683879 7 6 0 0.433907 2.676810 0.207798 8 1 0 1.004582 3.619797 0.236292 9 6 0 0.410085 0.168896 0.324616 10 1 0 1.019289 -0.533562 -0.303132 11 1 0 0.236531 -0.347916 1.310367 12 6 0 1.183990 1.457870 0.572604 13 1 0 1.444630 1.526170 1.666019 14 1 0 2.160845 1.428667 0.019250 15 8 0 -1.488132 2.917770 -2.973234 16 6 0 -0.179466 1.121980 -2.183915 17 6 0 0.537421 2.305356 -1.924527 18 1 0 0.257252 0.136144 -2.365546 19 1 0 1.623503 2.410547 -1.869905 20 6 0 -1.456883 1.515004 -2.839359 21 6 0 -0.296203 3.434651 -2.431184 22 8 0 -2.427698 0.907761 -3.263406 23 8 0 -0.158399 4.646254 -2.483643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100513 0.000000 3 C 1.398214 2.174549 0.000000 4 H 2.171546 2.510929 1.100715 0.000000 5 C 1.390387 2.171843 2.388742 3.390760 0.000000 6 H 2.166606 2.511900 3.392182 4.307271 1.102340 7 C 2.397411 3.398478 1.393814 2.173054 2.709866 8 H 3.396738 4.308970 2.166327 2.506827 3.802234 9 C 2.492451 3.473266 2.878517 3.973617 1.490971 10 H 3.395071 4.312958 3.838612 4.937811 2.154027 11 H 2.957498 3.800177 3.428084 4.451930 2.116518 12 C 2.896904 3.993934 2.491271 3.468410 2.521251 13 H 3.510475 4.547763 3.003629 3.838892 3.282145 14 H 3.822672 4.919003 3.379138 4.298984 3.273906 15 O 3.314101 3.449227 3.320804 3.468456 3.724934 16 C 2.692812 3.354594 3.042877 3.860810 2.158438 17 C 3.042467 3.853256 2.707061 3.381070 2.910221 18 H 3.367101 4.035847 3.892358 4.815479 2.397344 19 H 3.895600 4.811886 3.382488 4.062223 3.615265 20 C 2.875291 3.052998 3.391188 3.895753 2.830979 21 C 3.400345 3.896894 2.901682 3.097347 3.772648 22 O 3.436034 3.265320 4.250220 4.685319 3.364832 23 O 4.279667 4.710917 3.486132 3.343603 4.847854 6 7 8 9 10 6 H 0.000000 7 C 3.800506 0.000000 8 H 4.884032 1.102590 0.000000 9 C 2.210217 2.510746 3.502848 0.000000 10 H 2.484693 3.303061 4.188267 1.121893 0.000000 11 H 2.607734 3.225459 4.181660 1.126464 1.802929 12 C 3.509022 1.476998 2.195272 1.523772 2.181706 13 H 4.238345 2.114696 2.573137 2.170677 2.881140 14 H 4.145800 2.139095 2.486986 2.178401 2.292907 15 O 4.121879 3.724415 4.124018 4.694182 5.032723 16 C 2.547643 2.917878 3.674024 2.747484 2.777622 17 C 3.654674 2.166911 2.571990 3.104725 3.304629 18 H 2.472191 3.620538 4.411791 2.694699 2.298426 19 H 4.392424 2.408918 2.506275 3.363525 3.389341 20 C 2.957204 3.769621 4.466384 3.912584 4.093959 21 C 4.461863 2.841058 2.973508 4.331101 4.691039 22 O 3.105818 4.834003 5.602104 4.633879 4.766798 23 O 5.608282 3.387239 3.131163 5.315658 5.742132 11 12 13 14 15 11 H 0.000000 12 C 2.168602 0.000000 13 H 2.257918 1.126124 0.000000 14 H 2.919968 1.123076 1.798421 0.000000 15 O 5.655829 4.673811 5.662183 4.948477 0.000000 16 C 3.813614 3.093579 4.197981 3.228785 2.358069 17 C 4.194630 2.715132 3.784465 2.679992 2.361716 18 H 3.707705 3.352391 4.426687 3.313840 3.339624 19 H 4.432486 2.658310 3.649229 2.195844 3.340192 20 C 4.853694 4.314970 5.358855 4.611622 1.409485 21 C 5.347039 3.888622 4.843539 4.008203 1.407721 22 O 5.440059 5.297347 6.298936 5.665855 2.237659 23 O 6.284283 4.616107 5.433628 4.690014 2.235072 16 17 18 19 20 16 C 0.000000 17 C 1.407688 0.000000 18 H 1.093429 2.231249 0.000000 19 H 2.238237 1.092531 2.699113 0.000000 20 C 1.488579 2.332128 2.250336 3.351211 0.000000 21 C 2.328780 1.492294 3.345261 2.247020 2.280094 22 O 2.503146 3.540876 2.934366 4.540093 1.221083 23 O 3.537059 2.505311 4.530762 2.924079 3.408419 21 22 23 21 C 0.000000 22 O 3.408965 0.000000 23 O 1.220542 4.442306 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 0.839871 -0.724133 1.418760 2 1 0 0.333954 -1.293545 2.213081 3 6 0 0.847932 0.673856 1.442483 4 1 0 0.355171 1.216789 2.263448 5 6 0 1.308301 -1.357583 0.273120 6 1 0 1.161225 -2.441643 0.137717 7 6 0 1.306589 1.351968 0.314425 8 1 0 1.160283 2.441522 0.229730 9 6 0 2.417891 -0.742896 -0.510440 10 1 0 2.411386 -1.130892 -1.563085 11 1 0 3.383492 -1.089486 -0.045242 12 6 0 2.389491 0.780611 -0.511649 13 1 0 3.369300 1.167357 -0.113457 14 1 0 2.308528 1.159706 -1.565703 15 8 0 -2.161067 -0.003030 0.211430 16 6 0 -0.279563 -0.695030 -1.030170 17 6 0 -0.276849 0.712616 -1.019538 18 1 0 0.135780 -1.329709 -1.817736 19 1 0 0.134233 1.369260 -1.789896 20 6 0 -1.465694 -1.139586 -0.248293 21 6 0 -1.472616 1.140464 -0.235938 22 8 0 -1.935938 -2.224047 0.058070 23 8 0 -1.958681 2.218191 0.067323 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2597360 0.8579587 0.6501864 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6651658880 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999411 0.031870 0.001452 0.012681 Ang= 3.93 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) = -0.512077810520E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-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 -0.000366156 0.002748169 0.001440575 2 1 0.000048275 0.000167993 0.000025173 3 6 -0.000420423 0.000849899 -0.000111487 4 1 0.000173340 0.000023821 -0.000174204 5 6 0.001166351 -0.003398264 -0.001093140 6 1 -0.000453102 -0.000031495 0.000260679 7 6 -0.005843565 0.008277955 -0.001840494 8 1 -0.000476218 0.000833136 -0.000522025 9 6 -0.000388110 -0.000129785 0.000287195 10 1 0.000001094 0.000390723 -0.000240968 11 1 0.000280878 -0.000370531 -0.000175060 12 6 0.005194481 -0.008957213 0.001590675 13 1 -0.000169329 -0.000151090 0.000434306 14 1 0.000589776 -0.000497312 0.000207028 15 8 -0.001468543 -0.000475818 -0.000230849 16 6 0.002155940 -0.001713160 0.000339772 17 6 -0.001966955 0.002997936 -0.001911348 18 1 -0.000255378 -0.000104382 0.000398481 19 1 0.000131281 -0.000527425 0.000412415 20 6 -0.000691361 0.000224648 0.000117493 21 6 0.001793560 -0.001154224 0.000645686 22 8 0.001224268 0.001096208 0.000036648 23 8 -0.000260104 -0.000099789 0.000103449 ------------------------------------------------------------------- Cartesian Forces: Max 0.008957213 RMS 0.002012171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010518813 RMS 0.000971309 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 12 13 16 17 19 20 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 --- -0.09550 0.00118 0.00273 0.00712 0.00881 Eigenvalues --- 0.01095 0.01349 0.01472 0.01774 0.02163 Eigenvalues --- 0.02266 0.02841 0.03007 0.03121 0.03181 Eigenvalues --- 0.03520 0.03603 0.03743 0.03923 0.03952 Eigenvalues --- 0.04109 0.04347 0.04382 0.04515 0.05635 Eigenvalues --- 0.05930 0.06276 0.06725 0.07313 0.07950 Eigenvalues --- 0.08768 0.10126 0.10495 0.10803 0.11380 Eigenvalues --- 0.12299 0.13403 0.15527 0.17976 0.22703 Eigenvalues --- 0.23405 0.29427 0.30804 0.32526 0.34508 Eigenvalues --- 0.38233 0.39504 0.39725 0.39955 0.40068 Eigenvalues --- 0.40399 0.40586 0.40852 0.41131 0.41238 Eigenvalues --- 0.44602 0.44899 0.47850 0.53208 0.71064 Eigenvalues --- 0.72388 0.95042 0.96344 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60627 0.58280 -0.13777 0.13304 -0.12812 R19 R5 D15 D67 D85 1 -0.11982 -0.11624 0.11482 -0.11302 0.11096 RFO step: Lambda0=6.684063068D-08 Lambda=-5.81730270D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01489856 RMS(Int)= 0.00017225 Iteration 2 RMS(Cart)= 0.00019071 RMS(Int)= 0.00003944 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07967 -0.00005 0.00000 0.00023 0.00023 2.07990 R2 2.64224 0.00006 0.00000 -0.00180 -0.00177 2.64047 R3 2.62745 0.00365 0.00000 0.00617 0.00617 2.63362 R4 2.08005 -0.00008 0.00000 -0.00012 -0.00012 2.07993 R5 2.63393 -0.00044 0.00000 -0.00207 -0.00205 2.63188 R6 2.08312 0.00014 0.00000 0.00000 0.00000 2.08312 R7 2.81753 0.00034 0.00000 -0.00102 -0.00102 2.81651 R8 4.07886 0.00038 0.00000 0.01212 0.01211 4.09097 R9 2.08359 0.00045 0.00000 -0.00049 -0.00049 2.08311 R10 2.79112 0.01052 0.00000 0.02728 0.02727 2.81839 R11 4.09487 0.00009 0.00000 -0.00841 -0.00841 4.08646 R12 2.12007 -0.00011 0.00000 0.00084 0.00084 2.12092 R13 2.12871 -0.00003 0.00000 -0.00034 -0.00034 2.12837 R14 2.87951 -0.00043 0.00000 -0.00112 -0.00114 2.87837 R15 2.12807 0.00037 0.00000 -0.00018 -0.00018 2.12788 R16 2.12231 0.00042 0.00000 -0.00116 -0.00116 2.12115 R17 2.66354 -0.00071 0.00000 -0.00040 -0.00039 2.66315 R18 2.66021 0.00050 0.00000 0.00112 0.00114 2.66134 R19 2.66015 0.00071 0.00000 0.00110 0.00108 2.66123 R20 2.06628 -0.00007 0.00000 -0.00105 -0.00105 2.06523 R21 2.81301 0.00038 0.00000 0.00195 0.00194 2.81495 R22 2.06458 0.00010 0.00000 0.00080 0.00080 2.06538 R23 2.82003 -0.00145 0.00000 -0.00761 -0.00762 2.81241 R24 2.30751 -0.00153 0.00000 -0.00106 -0.00106 2.30645 R25 2.30649 -0.00013 0.00000 0.00013 0.00013 2.30662 A1 2.10334 -0.00066 0.00000 -0.00353 -0.00350 2.09984 A2 2.11049 -0.00021 0.00000 -0.00339 -0.00335 2.10714 A3 2.05732 0.00084 0.00000 0.00619 0.00612 2.06344 A4 2.09815 0.00037 0.00000 0.00177 0.00179 2.09994 A5 2.06531 -0.00039 0.00000 -0.00188 -0.00194 2.06337 A6 2.10712 0.00000 0.00000 -0.00006 -0.00003 2.10708 A7 2.09936 0.00013 0.00000 -0.00440 -0.00441 2.09495 A8 2.08970 0.00033 0.00000 0.00138 0.00133 2.09102 A9 1.68085 -0.00057 0.00000 0.00552 0.00550 1.68635 A10 2.02659 -0.00047 0.00000 0.00352 0.00360 2.03019 A11 1.70071 0.00035 0.00000 0.00891 0.00893 1.70964 A12 1.67458 0.00026 0.00000 -0.01601 -0.01599 1.65859 A13 2.09355 -0.00044 0.00000 -0.00131 -0.00129 2.09225 A14 2.10101 -0.00025 0.00000 -0.00782 -0.00790 2.09311 A15 1.68527 0.00059 0.00000 0.00669 0.00676 1.69202 A16 2.02260 0.00079 0.00000 0.00711 0.00716 2.02976 A17 1.71865 -0.00005 0.00000 -0.00692 -0.00694 1.71171 A18 1.64819 -0.00080 0.00000 0.00522 0.00520 1.65339 A19 1.92432 -0.00021 0.00000 -0.00210 -0.00203 1.92228 A20 1.86926 -0.00007 0.00000 0.00457 0.00462 1.87388 A21 1.98095 0.00058 0.00000 0.00208 0.00185 1.98280 A22 1.86089 0.00007 0.00000 -0.00304 -0.00307 1.85782 A23 1.92296 -0.00027 0.00000 -0.00408 -0.00399 1.91897 A24 1.90068 -0.00012 0.00000 0.00259 0.00260 1.90328 A25 1.98230 -0.00108 0.00000 -0.00091 -0.00114 1.98117 A26 1.88315 0.00036 0.00000 -0.00757 -0.00751 1.87565 A27 1.91930 0.00075 0.00000 0.00211 0.00219 1.92148 A28 1.90379 0.00021 0.00000 0.00083 0.00086 1.90466 A29 1.91727 0.00003 0.00000 0.00152 0.00160 1.91887 A30 1.85320 -0.00021 0.00000 0.00420 0.00417 1.85737 A31 1.88607 -0.00056 0.00000 -0.00206 -0.00206 1.88401 A32 1.87651 0.00041 0.00000 0.00214 0.00210 1.87861 A33 1.54809 -0.00055 0.00000 -0.00336 -0.00335 1.54474 A34 1.74910 0.00031 0.00000 -0.00408 -0.00406 1.74504 A35 2.19585 0.00080 0.00000 0.00806 0.00804 2.20389 A36 1.87151 -0.00102 0.00000 -0.00462 -0.00461 1.86690 A37 2.10325 0.00021 0.00000 -0.00073 -0.00075 2.10250 A38 1.87664 0.00004 0.00000 -0.00011 -0.00013 1.87651 A39 1.55258 0.00020 0.00000 -0.00249 -0.00250 1.55008 A40 1.74943 -0.00054 0.00000 -0.00504 -0.00501 1.74442 A41 2.20982 -0.00046 0.00000 -0.00963 -0.00968 2.20014 A42 1.86410 0.00049 0.00000 0.00385 0.00385 1.86795 A43 2.09374 0.00009 0.00000 0.00994 0.00995 2.10370 A44 1.90034 0.00077 0.00000 0.00214 0.00212 1.90246 A45 2.03121 -0.00087 0.00000 -0.00269 -0.00268 2.02853 A46 2.35163 0.00010 0.00000 0.00054 0.00055 2.35218 A47 1.90272 0.00032 0.00000 0.00073 0.00071 1.90342 A48 2.03033 -0.00037 0.00000 -0.00310 -0.00310 2.02723 A49 2.35002 0.00005 0.00000 0.00248 0.00248 2.35250 D1 0.01034 0.00019 0.00000 -0.00681 -0.00679 0.00355 D2 -2.96255 0.00031 0.00000 -0.00565 -0.00562 -2.96817 D3 2.98740 -0.00007 0.00000 -0.01201 -0.01201 2.97540 D4 0.01451 0.00005 0.00000 -0.01085 -0.01084 0.00367 D5 0.01961 0.00010 0.00000 -0.00076 -0.00073 0.01887 D6 -2.72064 0.00023 0.00000 -0.00301 -0.00300 -2.72364 D7 1.80757 0.00019 0.00000 0.01214 0.01215 1.81972 D8 -2.95675 0.00041 0.00000 0.00447 0.00451 -2.95224 D9 0.58619 0.00054 0.00000 0.00222 0.00225 0.58844 D10 -1.16879 0.00050 0.00000 0.01737 0.01740 -1.15138 D11 2.95210 -0.00001 0.00000 0.00155 0.00154 2.95363 D12 -0.58745 0.00044 0.00000 -0.00268 -0.00265 -0.59009 D13 1.14162 -0.00020 0.00000 0.00593 0.00588 1.14750 D14 -0.01990 0.00007 0.00000 0.00253 0.00253 -0.01737 D15 2.72375 0.00052 0.00000 -0.00170 -0.00165 2.72210 D16 -1.83037 -0.00012 0.00000 0.00690 0.00688 -1.82349 D17 -2.76319 0.00030 0.00000 0.03272 0.03276 -2.73043 D18 1.50190 0.00037 0.00000 0.03487 0.03488 1.53678 D19 -0.59635 0.00022 0.00000 0.02725 0.02730 -0.56905 D20 0.76356 0.00030 0.00000 0.03232 0.03234 0.79590 D21 -1.25454 0.00037 0.00000 0.03447 0.03447 -1.22007 D22 2.93040 0.00022 0.00000 0.02685 0.02689 2.95728 D23 -1.00464 -0.00014 0.00000 0.02985 0.02987 -0.97477 D24 -3.02273 -0.00007 0.00000 0.03200 0.03199 -2.99074 D25 1.16220 -0.00022 0.00000 0.02439 0.02441 1.18661 D26 1.02232 -0.00094 0.00000 -0.01362 -0.01363 1.00869 D27 -3.03832 -0.00021 0.00000 -0.00581 -0.00585 -3.04417 D28 -0.93017 -0.00008 0.00000 -0.00755 -0.00757 -0.93774 D29 -3.13605 -0.00086 0.00000 -0.01504 -0.01499 3.13214 D30 -0.91350 -0.00012 0.00000 -0.00724 -0.00721 -0.92071 D31 1.19465 0.00000 0.00000 -0.00898 -0.00894 1.18572 D32 -1.08734 -0.00123 0.00000 -0.01301 -0.01295 -1.10028 D33 1.13521 -0.00049 0.00000 -0.00521 -0.00517 1.13005 D34 -3.03982 -0.00036 0.00000 -0.00694 -0.00689 -3.04671 D35 0.52745 0.00008 0.00000 0.03065 0.03063 0.55808 D36 -1.58519 0.00026 0.00000 0.03551 0.03550 -1.54968 D37 2.68394 -0.00009 0.00000 0.03360 0.03357 2.71751 D38 -2.99662 0.00026 0.00000 0.02491 0.02489 -2.97172 D39 1.17393 0.00044 0.00000 0.02977 0.02977 1.20370 D40 -0.84013 0.00009 0.00000 0.02786 0.02784 -0.81230 D41 -1.22256 -0.00007 0.00000 0.02106 0.02106 -1.20150 D42 2.94799 0.00011 0.00000 0.02592 0.02593 2.97392 D43 0.93393 -0.00024 0.00000 0.02401 0.02400 0.95793 D44 -0.99553 -0.00029 0.00000 -0.00298 -0.00300 -0.99853 D45 3.04839 0.00012 0.00000 0.00835 0.00836 3.05675 D46 0.94901 0.00003 0.00000 -0.00087 -0.00088 0.94813 D47 -3.11930 0.00003 0.00000 -0.00169 -0.00172 -3.12103 D48 0.92461 0.00044 0.00000 0.00963 0.00964 0.93426 D49 -1.17476 0.00035 0.00000 0.00042 0.00040 -1.17436 D50 1.12152 -0.00060 0.00000 -0.00893 -0.00898 1.11254 D51 -1.11775 -0.00019 0.00000 0.00240 0.00239 -1.11536 D52 3.06606 -0.00028 0.00000 -0.00682 -0.00685 3.05921 D53 0.04697 0.00008 0.00000 -0.03868 -0.03868 0.00829 D54 2.14800 -0.00002 0.00000 -0.04833 -0.04835 2.09964 D55 -2.11062 -0.00014 0.00000 -0.04195 -0.04194 -2.15256 D56 2.21455 0.00004 0.00000 -0.04308 -0.04307 2.17147 D57 -1.96761 -0.00007 0.00000 -0.05272 -0.05275 -2.02036 D58 0.05696 -0.00019 0.00000 -0.04634 -0.04634 0.01062 D59 -2.03339 -0.00011 0.00000 -0.04755 -0.04752 -2.08091 D60 0.06764 -0.00021 0.00000 -0.05720 -0.05720 0.01044 D61 2.09221 -0.00033 0.00000 -0.05082 -0.05078 2.04143 D62 -0.00349 0.00015 0.00000 0.00713 0.00713 0.00364 D63 3.14019 0.00019 0.00000 0.01080 0.01080 -3.13219 D64 -0.00101 -0.00009 0.00000 -0.00556 -0.00555 -0.00656 D65 3.12702 0.00002 0.00000 0.00128 0.00128 3.12831 D66 -0.00992 -0.00038 0.00000 0.00411 0.00413 -0.00579 D67 1.77329 -0.00031 0.00000 -0.00396 -0.00393 1.76936 D68 -1.87495 0.00001 0.00000 0.00822 0.00821 -1.86675 D69 -1.78041 -0.00036 0.00000 0.00305 0.00308 -1.77733 D70 0.00280 -0.00028 0.00000 -0.00502 -0.00498 -0.00218 D71 2.63774 0.00003 0.00000 0.00716 0.00716 2.64490 D72 1.85782 -0.00030 0.00000 -0.00156 -0.00154 1.85628 D73 -2.64216 -0.00022 0.00000 -0.00964 -0.00960 -2.65176 D74 -0.00722 0.00009 0.00000 0.00254 0.00254 -0.00467 D75 1.96323 0.00009 0.00000 -0.00686 -0.00686 1.95637 D76 -1.18100 0.00004 0.00000 -0.01150 -0.01151 -1.19251 D77 0.00687 -0.00015 0.00000 -0.00606 -0.00606 0.00081 D78 -3.13736 -0.00020 0.00000 -0.01069 -0.01070 3.13512 D79 -2.66967 -0.00033 0.00000 -0.01347 -0.01344 -2.68311 D80 0.46929 -0.00038 0.00000 -0.01810 -0.01809 0.45120 D81 -1.94895 0.00001 0.00000 0.00268 0.00270 -1.94625 D82 1.20972 -0.00012 0.00000 -0.00586 -0.00587 1.20385 D83 0.00533 0.00000 0.00000 0.00177 0.00176 0.00709 D84 -3.11919 -0.00014 0.00000 -0.00677 -0.00681 -3.12599 D85 2.68061 0.00009 0.00000 0.00633 0.00640 2.68702 D86 -0.44390 -0.00005 0.00000 -0.00221 -0.00217 -0.44606 Item Value Threshold Converged? Maximum Force 0.010519 0.000450 NO RMS Force 0.000971 0.000300 NO Maximum Displacement 0.073933 0.001800 NO RMS Displacement 0.014902 0.001200 NO Predicted change in Energy=-3.031235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659065 1.530787 0.041747 2 1 0 -2.755567 1.546158 -0.052304 3 6 0 -0.956405 2.711569 0.295515 4 1 0 -1.494404 3.665330 0.406574 5 6 0 -0.931717 0.389412 -0.290650 6 1 0 -1.452087 -0.505559 -0.669322 7 6 0 0.432671 2.685243 0.198213 8 1 0 1.002354 3.628794 0.215831 9 6 0 0.413313 0.166561 0.311528 10 1 0 1.021556 -0.513332 -0.342255 11 1 0 0.259748 -0.379901 1.284316 12 6 0 1.182103 1.453705 0.580344 13 1 0 1.409881 1.524477 1.680821 14 1 0 2.172336 1.425541 0.052550 15 8 0 -1.489606 2.914040 -2.968911 16 6 0 -0.174054 1.118571 -2.182959 17 6 0 0.538737 2.306080 -1.928104 18 1 0 0.257920 0.130124 -2.358299 19 1 0 1.625675 2.403737 -1.868278 20 6 0 -1.452491 1.511256 -2.838951 21 6 0 -0.294913 3.431349 -2.431817 22 8 0 -2.419404 0.903874 -3.270041 23 8 0 -0.163537 4.643863 -2.481231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.397275 2.171669 0.000000 4 H 2.171748 2.508384 1.100653 0.000000 5 C 1.393650 2.172855 2.395123 3.396230 0.000000 6 H 2.166832 2.507850 3.395073 4.307628 1.102339 7 C 2.394288 3.394869 1.392729 2.172005 2.715029 8 H 3.393389 4.304792 2.164344 2.504300 3.806671 9 C 2.495725 3.475264 2.890233 3.986202 1.490431 10 H 3.392877 4.311871 3.836544 4.934777 2.152414 11 H 2.979353 3.819473 3.466113 4.495706 2.119421 12 C 2.892796 3.989240 2.497312 3.476374 2.521822 13 H 3.479228 4.511667 2.987903 3.826464 3.264682 14 H 3.832862 4.930494 3.391448 4.311261 3.290364 15 O 3.317555 3.461265 3.313877 3.458087 3.722643 16 C 2.706381 3.374423 3.048368 3.864581 2.164846 17 C 3.051513 3.866335 2.710047 3.381116 2.918408 18 H 3.375932 4.050169 3.896303 4.817972 2.399508 19 H 3.898687 4.819593 3.382883 4.062199 3.617550 20 C 2.888162 3.076463 3.392894 3.895539 2.832592 21 C 3.404640 3.907793 2.897240 3.090306 3.774056 22 O 3.455297 3.298389 4.256915 4.690284 3.369668 23 O 4.277063 4.713182 3.474582 3.326883 4.846556 6 7 8 9 10 6 H 0.000000 7 C 3.806067 0.000000 8 H 4.888829 1.102332 0.000000 9 C 2.212133 2.521304 3.513286 0.000000 10 H 2.495184 3.296934 4.179598 1.122340 0.000000 11 H 2.600551 3.256474 4.214588 1.126285 1.801080 12 C 3.512740 1.491428 2.212734 1.523168 2.178578 13 H 4.223159 2.121424 2.596232 2.170724 2.897636 14 H 4.169735 2.152789 2.499969 2.178592 2.288972 15 O 4.121064 3.711897 4.106498 4.683057 4.995212 16 C 2.561691 2.914199 3.665972 2.733823 2.735102 17 C 3.667864 2.162461 2.561439 3.099875 3.270645 18 H 2.486134 3.618691 4.406929 2.674594 2.249802 19 H 4.401604 2.402684 2.496558 3.350572 3.347088 20 C 2.962235 3.762505 4.454427 3.900634 4.056274 21 C 4.465947 2.828978 2.954983 4.322773 4.654017 22 O 3.112225 4.830777 5.593293 4.625533 4.735041 23 O 5.608915 3.372103 3.108667 5.308342 5.707568 11 12 13 14 15 11 H 0.000000 12 C 2.169891 0.000000 13 H 2.259796 1.126028 0.000000 14 H 2.904283 1.122462 1.800664 0.000000 15 O 5.656874 4.676305 5.653133 4.975408 0.000000 16 C 3.802051 3.096340 4.195521 3.255346 2.360532 17 C 4.196662 2.726312 3.793960 2.714219 2.359465 18 H 3.678147 3.352851 4.425576 3.339953 3.343185 19 H 4.421905 2.663657 3.662754 2.223801 3.343169 20 C 4.848666 4.316941 5.349923 4.637618 1.409279 21 C 5.351908 3.894325 4.843168 4.035179 1.408323 22 O 5.437656 5.300815 6.289643 5.691734 2.235167 23 O 6.292592 4.621807 5.434049 4.715289 2.233514 16 17 18 19 20 16 C 0.000000 17 C 1.408262 0.000000 18 H 1.092874 2.235780 0.000000 19 H 2.233764 1.092954 2.698183 0.000000 20 C 1.489607 2.329458 2.250347 3.348706 0.000000 21 C 2.329266 1.488264 3.348002 2.249937 2.278706 22 O 2.503886 3.538019 2.932240 4.536209 1.220522 23 O 3.537904 2.502872 4.535040 2.931749 3.406258 21 22 23 21 C 0.000000 22 O 3.406496 0.000000 23 O 1.220612 4.438320 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 0.849423 -0.708173 1.430461 2 1 0 0.353104 -1.272195 2.234789 3 6 0 0.842788 0.689045 1.441133 4 1 0 0.344087 1.236086 2.255677 5 6 0 1.311572 -1.356400 0.286573 6 1 0 1.166123 -2.443016 0.171421 7 6 0 1.294206 1.358502 0.306345 8 1 0 1.137887 2.445567 0.211525 9 6 0 2.408725 -0.747591 -0.517786 10 1 0 2.370429 -1.127143 -1.573305 11 1 0 3.383532 -1.108632 -0.084289 12 6 0 2.396058 0.775514 -0.512439 13 1 0 3.368537 1.151112 -0.086823 14 1 0 2.340191 1.161614 -1.564925 15 8 0 -2.156689 -0.005775 0.215513 16 6 0 -0.276125 -0.700329 -1.030754 17 6 0 -0.280795 0.707913 -1.024949 18 1 0 0.143415 -1.342328 -1.809340 19 1 0 0.137341 1.355830 -1.799490 20 6 0 -1.462337 -1.142172 -0.245512 21 6 0 -1.472102 1.136511 -0.242631 22 8 0 -1.936423 -2.224608 0.059854 23 8 0 -1.958528 2.213656 0.062396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578094 0.8580681 0.6510254 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6104994338 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002277 -0.000126 -0.000444 Ang= 0.27 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) = -0.514922460796E-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 0.000237687 -0.000701005 -0.000329273 2 1 0.000001268 -0.000046649 0.000043824 3 6 -0.000173798 -0.000082449 -0.000166755 4 1 -0.000012323 -0.000002512 -0.000025837 5 6 -0.000293278 0.000918822 0.000225954 6 1 0.000000032 0.000073659 0.000070927 7 6 0.000631705 -0.000398276 0.000502204 8 1 0.000184221 -0.000075076 -0.000087094 9 6 0.000081702 -0.000003904 0.000046085 10 1 -0.000049003 0.000070531 -0.000116796 11 1 0.000069852 -0.000021662 -0.000041388 12 6 -0.000422498 0.000427981 -0.000334320 13 1 -0.000078970 -0.000046565 -0.000005774 14 1 -0.000041183 0.000026320 0.000026004 15 8 -0.000523447 -0.000619235 -0.000089269 16 6 -0.000415737 -0.000105773 -0.000027178 17 6 0.000475771 -0.000637176 0.000009100 18 1 0.000110067 0.000044965 0.000176229 19 1 0.000008078 0.000109673 0.000134364 20 6 0.000071744 0.000042821 0.000077938 21 6 -0.000117760 0.000839007 0.000063843 22 8 0.000049257 0.000002379 -0.000156220 23 8 0.000206612 0.000184123 0.000003432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000918822 RMS 0.000282151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000793105 RMS 0.000134729 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 10 11 13 14 17 19 20 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 --- -0.09531 -0.00069 0.00376 0.00729 0.00882 Eigenvalues --- 0.01095 0.01341 0.01489 0.01778 0.02153 Eigenvalues --- 0.02251 0.02869 0.03035 0.03120 0.03185 Eigenvalues --- 0.03520 0.03605 0.03740 0.03915 0.03970 Eigenvalues --- 0.04096 0.04344 0.04395 0.04496 0.05642 Eigenvalues --- 0.05952 0.06267 0.06730 0.07275 0.07871 Eigenvalues --- 0.08778 0.10123 0.10528 0.10793 0.11327 Eigenvalues --- 0.12321 0.13442 0.15532 0.18032 0.22805 Eigenvalues --- 0.23447 0.29435 0.30831 0.32519 0.34707 Eigenvalues --- 0.38242 0.39538 0.39726 0.39959 0.40068 Eigenvalues --- 0.40406 0.40589 0.40857 0.41132 0.41255 Eigenvalues --- 0.44665 0.44920 0.47926 0.53340 0.71072 Eigenvalues --- 0.72403 0.95048 0.96355 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60401 0.58708 -0.13685 0.13326 -0.12713 R19 R5 D67 D15 D85 1 -0.12029 -0.11617 -0.11526 0.11249 0.11153 RFO step: Lambda0=3.267984738D-08 Lambda=-7.26953546D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06410308 RMS(Int)= 0.00249669 Iteration 2 RMS(Cart)= 0.00318781 RMS(Int)= 0.00059584 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00059583 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 -0.00001 0.00000 0.00060 0.00060 2.08050 R2 2.64047 0.00009 0.00000 0.00372 0.00385 2.64432 R3 2.63362 -0.00079 0.00000 -0.01078 -0.01080 2.62281 R4 2.07993 0.00000 0.00000 -0.00020 -0.00020 2.07973 R5 2.63188 0.00024 0.00000 0.00588 0.00604 2.63791 R6 2.08312 -0.00008 0.00000 0.00080 0.00080 2.08392 R7 2.81651 -0.00006 0.00000 0.00084 0.00079 2.81730 R8 4.09097 -0.00017 0.00000 -0.02530 -0.02542 4.06554 R9 2.08311 0.00003 0.00000 -0.00005 -0.00005 2.08306 R10 2.81839 -0.00072 0.00000 -0.01594 -0.01579 2.80260 R11 4.08646 -0.00010 0.00000 0.00960 0.00956 4.09602 R12 2.12092 0.00000 0.00000 0.00211 0.00211 2.12303 R13 2.12837 -0.00003 0.00000 -0.00201 -0.00201 2.12637 R14 2.87837 -0.00017 0.00000 -0.00229 -0.00217 2.87620 R15 2.12788 -0.00002 0.00000 0.00147 0.00147 2.12935 R16 2.12115 -0.00005 0.00000 -0.00142 -0.00142 2.11973 R17 2.66315 -0.00014 0.00000 -0.00667 -0.00633 2.65683 R18 2.66134 0.00062 0.00000 0.01400 0.01435 2.67570 R19 2.66123 0.00006 0.00000 -0.00037 -0.00106 2.66017 R20 2.06523 -0.00003 0.00000 0.00138 0.00138 2.06661 R21 2.81495 -0.00006 0.00000 -0.00171 -0.00184 2.81311 R22 2.06538 0.00003 0.00000 -0.00108 -0.00108 2.06431 R23 2.81241 0.00064 0.00000 0.01018 0.01006 2.82247 R24 2.30645 0.00001 0.00000 0.00082 0.00082 2.30727 R25 2.30662 0.00021 0.00000 -0.00038 -0.00038 2.30624 A1 2.09984 0.00007 0.00000 0.00020 0.00064 2.10049 A2 2.10714 -0.00002 0.00000 0.00138 0.00178 2.10892 A3 2.06344 -0.00004 0.00000 -0.00075 -0.00159 2.06184 A4 2.09994 -0.00001 0.00000 -0.00067 -0.00032 2.09962 A5 2.06337 -0.00001 0.00000 -0.00044 -0.00111 2.06226 A6 2.10708 0.00002 0.00000 0.00064 0.00098 2.10806 A7 2.09495 -0.00007 0.00000 -0.00078 -0.00065 2.09430 A8 2.09102 0.00011 0.00000 0.02245 0.02142 2.11245 A9 1.68635 0.00013 0.00000 -0.00081 -0.00032 1.68602 A10 2.03019 -0.00003 0.00000 -0.01617 -0.01533 2.01486 A11 1.70964 -0.00002 0.00000 0.00707 0.00718 1.71683 A12 1.65859 -0.00013 0.00000 -0.02050 -0.02120 1.63740 A13 2.09225 0.00013 0.00000 0.01199 0.01206 2.10431 A14 2.09311 -0.00004 0.00000 -0.01327 -0.01406 2.07904 A15 1.69202 -0.00009 0.00000 -0.00541 -0.00506 1.68697 A16 2.02976 -0.00005 0.00000 0.00051 0.00131 2.03107 A17 1.71171 -0.00002 0.00000 -0.00110 -0.00082 1.71089 A18 1.65339 -0.00001 0.00000 0.00830 0.00749 1.66089 A19 1.92228 -0.00005 0.00000 -0.01261 -0.01153 1.91075 A20 1.87388 0.00003 0.00000 0.01374 0.01479 1.88867 A21 1.98280 0.00001 0.00000 -0.00054 -0.00404 1.97876 A22 1.85782 0.00002 0.00000 -0.00243 -0.00290 1.85492 A23 1.91897 0.00003 0.00000 0.00127 0.00211 1.92108 A24 1.90328 -0.00003 0.00000 0.00087 0.00200 1.90528 A25 1.98117 0.00007 0.00000 0.00383 0.00046 1.98163 A26 1.87565 0.00005 0.00000 -0.00658 -0.00564 1.87001 A27 1.92148 -0.00008 0.00000 0.00289 0.00397 1.92545 A28 1.90466 -0.00010 0.00000 -0.00532 -0.00431 1.90034 A29 1.91887 0.00004 0.00000 0.00012 0.00108 1.91994 A30 1.85737 0.00003 0.00000 0.00492 0.00443 1.86179 A31 1.88401 0.00008 0.00000 0.00148 0.00155 1.88557 A32 1.87861 -0.00004 0.00000 -0.01907 -0.02034 1.85827 A33 1.54474 0.00005 0.00000 -0.00533 -0.00522 1.53952 A34 1.74504 -0.00002 0.00000 0.04065 0.04132 1.78636 A35 2.20389 -0.00014 0.00000 -0.00993 -0.01025 2.19364 A36 1.86690 0.00014 0.00000 0.00072 0.00105 1.86795 A37 2.10250 -0.00001 0.00000 0.00317 0.00313 2.10563 A38 1.87651 -0.00003 0.00000 0.01973 0.01869 1.89520 A39 1.55008 -0.00009 0.00000 -0.01089 -0.01067 1.53941 A40 1.74442 0.00006 0.00000 -0.03151 -0.03082 1.71360 A41 2.20014 0.00007 0.00000 0.00682 0.00666 2.20680 A42 1.86795 -0.00003 0.00000 0.00156 0.00176 1.86971 A43 2.10370 0.00000 0.00000 0.00215 0.00189 2.10559 A44 1.90246 0.00011 0.00000 0.00379 0.00330 1.90576 A45 2.02853 -0.00008 0.00000 -0.00045 -0.00031 2.02822 A46 2.35218 -0.00003 0.00000 -0.00347 -0.00333 2.34885 A47 1.90342 -0.00030 0.00000 -0.00770 -0.00810 1.89533 A48 2.02723 0.00035 0.00000 0.01113 0.01133 2.03856 A49 2.35250 -0.00005 0.00000 -0.00345 -0.00326 2.34925 D1 0.00355 -0.00004 0.00000 -0.03883 -0.03888 -0.03533 D2 -2.96817 -0.00008 0.00000 -0.03585 -0.03600 -3.00418 D3 2.97540 0.00001 0.00000 -0.03320 -0.03316 2.94224 D4 0.00367 -0.00003 0.00000 -0.03022 -0.03028 -0.02661 D5 0.01887 -0.00001 0.00000 -0.00754 -0.00762 0.01125 D6 -2.72364 -0.00003 0.00000 -0.01957 -0.02015 -2.74379 D7 1.81972 0.00002 0.00000 0.00011 0.00051 1.82023 D8 -2.95224 -0.00008 0.00000 -0.01308 -0.01326 -2.96549 D9 0.58844 -0.00009 0.00000 -0.02510 -0.02578 0.56266 D10 -1.15138 -0.00004 0.00000 -0.00542 -0.00512 -1.15651 D11 2.95363 -0.00001 0.00000 -0.00380 -0.00363 2.95000 D12 -0.59009 0.00011 0.00000 -0.00585 -0.00534 -0.59543 D13 1.14750 0.00004 0.00000 -0.00230 -0.00264 1.14487 D14 -0.01737 -0.00004 0.00000 -0.00068 -0.00061 -0.01797 D15 2.72210 0.00007 0.00000 -0.00272 -0.00231 2.71978 D16 -1.82349 0.00000 0.00000 0.00082 0.00039 -1.82311 D17 -2.73043 0.00000 0.00000 0.12769 0.12810 -2.60233 D18 1.53678 -0.00001 0.00000 0.12952 0.12946 1.66625 D19 -0.56905 0.00001 0.00000 0.11923 0.11917 -0.44988 D20 0.79590 0.00000 0.00000 0.11309 0.11332 0.90922 D21 -1.22007 -0.00001 0.00000 0.11491 0.11468 -1.10539 D22 2.95728 0.00001 0.00000 0.10463 0.10438 3.06167 D23 -0.97477 0.00010 0.00000 0.11888 0.11874 -0.85603 D24 -2.99074 0.00009 0.00000 0.12070 0.12011 -2.87064 D25 1.18661 0.00011 0.00000 0.11041 0.10981 1.29642 D26 1.00869 0.00012 0.00000 0.06339 0.06325 1.07193 D27 -3.04417 -0.00001 0.00000 0.04665 0.04641 -2.99776 D28 -0.93774 -0.00001 0.00000 0.05189 0.05200 -0.88575 D29 3.13214 0.00008 0.00000 0.06397 0.06412 -3.08693 D30 -0.92071 -0.00006 0.00000 0.04723 0.04728 -0.87343 D31 1.18572 -0.00006 0.00000 0.05247 0.05286 1.23858 D32 -1.10028 0.00001 0.00000 0.04445 0.04534 -1.05495 D33 1.13005 -0.00012 0.00000 0.02772 0.02850 1.15855 D34 -3.04671 -0.00012 0.00000 0.03296 0.03408 -3.01263 D35 0.55808 -0.00013 0.00000 0.10198 0.10194 0.66002 D36 -1.54968 -0.00008 0.00000 0.11083 0.11094 -1.43874 D37 2.71751 -0.00010 0.00000 0.10714 0.10676 2.82427 D38 -2.97172 0.00001 0.00000 0.10272 0.10291 -2.86882 D39 1.20370 0.00007 0.00000 0.11158 0.11191 1.31560 D40 -0.81230 0.00005 0.00000 0.10788 0.10773 -0.70457 D41 -1.20150 -0.00002 0.00000 0.10590 0.10614 -1.09536 D42 2.97392 0.00004 0.00000 0.11475 0.11514 3.08906 D43 0.95793 0.00002 0.00000 0.11106 0.11096 1.06889 D44 -0.99853 0.00006 0.00000 0.05970 0.05968 -0.93885 D45 3.05675 0.00002 0.00000 0.05227 0.05259 3.10934 D46 0.94813 0.00004 0.00000 0.05471 0.05448 1.00261 D47 -3.12103 -0.00005 0.00000 0.04884 0.04860 -3.07243 D48 0.93426 -0.00008 0.00000 0.04141 0.04151 0.97577 D49 -1.17436 -0.00007 0.00000 0.04385 0.04340 -1.13096 D50 1.11254 0.00001 0.00000 0.04682 0.04587 1.15841 D51 -1.11536 -0.00003 0.00000 0.03939 0.03878 -1.07658 D52 3.05921 -0.00002 0.00000 0.04183 0.04067 3.09988 D53 0.00829 -0.00004 0.00000 -0.15077 -0.15065 -0.14236 D54 2.09964 -0.00001 0.00000 -0.16036 -0.16049 1.93915 D55 -2.15256 -0.00001 0.00000 -0.15743 -0.15704 -2.30959 D56 2.17147 -0.00008 0.00000 -0.16675 -0.16707 2.00441 D57 -2.02036 -0.00005 0.00000 -0.17634 -0.17691 -2.19727 D58 0.01062 -0.00005 0.00000 -0.17341 -0.17345 -0.16283 D59 -2.08091 -0.00006 0.00000 -0.16845 -0.16822 -2.24913 D60 0.01044 -0.00003 0.00000 -0.17804 -0.17806 -0.16762 D61 2.04143 -0.00003 0.00000 -0.17511 -0.17460 1.86682 D62 0.00364 0.00004 0.00000 0.02152 0.02139 0.02503 D63 -3.13219 0.00005 0.00000 0.04007 0.03991 -3.09229 D64 -0.00656 0.00001 0.00000 -0.02298 -0.02276 -0.02932 D65 3.12831 -0.00003 0.00000 -0.02536 -0.02512 3.10319 D66 -0.00579 0.00009 0.00000 -0.06735 -0.06728 -0.07307 D67 1.76936 -0.00003 0.00000 -0.06259 -0.06297 1.70638 D68 -1.86675 0.00004 0.00000 -0.04064 -0.04092 -1.90767 D69 -1.77733 0.00012 0.00000 -0.04006 -0.03960 -1.81693 D70 -0.00218 0.00000 0.00000 -0.03530 -0.03529 -0.03747 D71 2.64490 0.00007 0.00000 -0.01335 -0.01324 2.63166 D72 1.85628 0.00011 0.00000 -0.02909 -0.02881 1.82748 D73 -2.65176 -0.00001 0.00000 -0.02433 -0.02450 -2.67625 D74 -0.00467 0.00007 0.00000 -0.00238 -0.00245 -0.00712 D75 1.95637 -0.00007 0.00000 -0.01599 -0.01669 1.93968 D76 -1.19251 -0.00009 0.00000 -0.03941 -0.03999 -1.23250 D77 0.00081 -0.00007 0.00000 -0.01168 -0.01159 -0.01078 D78 3.13512 -0.00009 0.00000 -0.03509 -0.03489 3.10024 D79 -2.68311 -0.00003 0.00000 0.00291 0.00304 -2.68007 D80 0.45120 -0.00005 0.00000 -0.02050 -0.02025 0.43094 D81 -1.94625 -0.00003 0.00000 0.00628 0.00690 -1.93935 D82 1.20385 0.00002 0.00000 0.00922 0.00977 1.21362 D83 0.00709 -0.00005 0.00000 0.01568 0.01553 0.02262 D84 -3.12599 -0.00001 0.00000 0.01861 0.01841 -3.10759 D85 2.68702 0.00005 0.00000 0.03777 0.03767 2.72468 D86 -0.44606 0.00009 0.00000 0.04070 0.04054 -0.40552 Item Value Threshold Converged? Maximum Force 0.000793 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.268731 0.001800 NO RMS Displacement 0.064096 0.001200 NO Predicted change in Energy=-3.222616D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.657244 1.518368 0.059152 2 1 0 -2.756207 1.513687 -0.006813 3 6 0 -0.967300 2.715555 0.280041 4 1 0 -1.515850 3.666590 0.356386 5 6 0 -0.920088 0.389150 -0.269219 6 1 0 -1.434125 -0.524527 -0.611343 7 6 0 0.425596 2.699501 0.189574 8 1 0 0.997403 3.641806 0.176225 9 6 0 0.456329 0.187108 0.266777 10 1 0 1.066688 -0.392667 -0.477184 11 1 0 0.384544 -0.457308 1.186399 12 6 0 1.163000 1.487529 0.621842 13 1 0 1.274284 1.548137 1.741500 14 1 0 2.200221 1.489619 0.194757 15 8 0 -1.480878 2.937973 -2.951380 16 6 0 -0.227522 1.093059 -2.180596 17 6 0 0.534661 2.249273 -1.927867 18 1 0 0.173334 0.092486 -2.365343 19 1 0 1.622751 2.304644 -1.848508 20 6 0 -1.489835 1.537075 -2.832856 21 6 0 -0.251949 3.413863 -2.433608 22 8 0 -2.467386 0.963733 -3.287179 23 8 0 -0.057383 4.617025 -2.496438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100951 0.000000 3 C 1.399311 2.174157 0.000000 4 H 2.173292 2.511054 1.100546 0.000000 5 C 1.387934 2.169049 2.390832 3.389384 0.000000 6 H 2.161658 2.503533 3.392731 4.302167 1.102764 7 C 2.397980 3.401264 1.395923 2.175385 2.712762 8 H 3.401448 4.318794 2.174575 2.519824 3.801969 9 C 2.506502 3.486409 2.901713 4.000539 1.490851 10 H 3.370388 4.297669 3.790981 4.882817 2.145172 11 H 3.056612 3.895240 3.565954 4.615946 2.130112 12 C 2.875995 3.969392 2.482550 3.463381 2.517872 13 H 3.380094 4.393478 2.919491 3.767125 3.193980 14 H 3.859955 4.960584 3.397556 4.309816 3.341053 15 O 3.333121 3.510773 3.279529 3.387244 3.742322 16 C 2.690997 3.361027 3.038831 3.836551 2.151394 17 C 3.047444 3.880895 2.710749 3.381004 2.885734 18 H 3.355940 4.020533 3.896100 4.799518 2.382712 19 H 3.875018 4.815883 3.377563 4.070291 3.553772 20 C 2.896910 3.096895 3.369270 3.834941 2.866108 21 C 3.432435 3.971311 2.891929 3.073334 3.778872 22 O 3.487389 3.338662 4.247846 4.635344 3.439819 23 O 4.323456 4.807555 3.486024 3.342013 4.855891 6 7 8 9 10 6 H 0.000000 7 C 3.807149 0.000000 8 H 4.887834 1.102307 0.000000 9 C 2.202575 2.513766 3.497985 0.000000 10 H 2.507877 3.227548 4.087630 1.123457 0.000000 11 H 2.558114 3.310708 4.266004 1.125224 1.799168 12 C 3.509155 1.483070 2.206107 1.522021 2.179970 13 H 4.143342 2.110541 2.628726 2.167085 2.955059 14 H 4.232617 2.147821 2.465568 2.177816 2.297695 15 O 4.179338 3.681998 4.052058 4.655810 4.868768 16 C 2.556370 2.936822 3.681190 2.697783 2.604606 17 C 3.647371 2.167523 2.565245 3.012494 3.060617 18 H 2.457874 3.658930 4.442559 2.648980 2.144434 19 H 4.345029 2.396429 2.505715 3.212309 3.076560 20 C 3.031242 3.762339 4.435179 3.900986 3.976041 21 C 4.497678 2.801868 2.902425 4.266812 4.478400 22 O 3.231508 4.844589 5.583189 4.667104 4.714400 23 O 5.646641 3.335390 3.034263 5.246276 5.517058 11 12 13 14 15 11 H 0.000000 12 C 2.169587 0.000000 13 H 2.263092 1.126806 0.000000 14 H 2.840874 1.121710 1.803663 0.000000 15 O 5.668241 4.675660 5.616555 5.054345 0.000000 16 C 3.756982 3.153223 4.224376 3.419575 2.359813 17 C 4.128773 2.734242 3.808265 2.802979 2.363110 18 H 3.600243 3.442217 4.494126 3.551670 3.343151 19 H 4.286280 2.642287 3.685362 2.274350 3.354094 20 C 4.862640 4.356022 5.344643 4.773385 1.405932 21 C 5.338121 3.879255 4.820980 4.077273 1.415919 22 O 5.492336 5.360458 6.295175 5.846964 2.232394 23 O 6.285494 4.583312 5.399215 4.703187 2.247782 16 17 18 19 20 16 C 0.000000 17 C 1.407702 0.000000 18 H 1.093602 2.230173 0.000000 19 H 2.236455 1.092384 2.694730 0.000000 20 C 1.488633 2.329124 2.252008 3.353550 0.000000 21 C 2.334682 1.493586 3.349190 2.255484 2.283439 22 O 2.501648 3.537319 2.929549 4.538395 1.220957 23 O 3.542179 2.506000 4.532314 2.930830 3.413383 21 22 23 21 C 0.000000 22 O 3.411727 0.000000 23 O 1.220410 4.447462 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 0.861172 -0.768598 1.414574 2 1 0 0.387740 -1.357277 2.215457 3 6 0 0.839674 0.629878 1.457873 4 1 0 0.320478 1.152153 2.275716 5 6 0 1.311595 -1.380585 0.253131 6 1 0 1.187616 -2.468156 0.119312 7 6 0 1.302748 1.330675 0.342952 8 1 0 1.140216 2.417517 0.256707 9 6 0 2.365430 -0.747513 -0.590249 10 1 0 2.204031 -1.029406 -1.665722 11 1 0 3.360255 -1.183161 -0.295864 12 6 0 2.422037 0.766984 -0.450106 13 1 0 3.377386 1.048997 0.076647 14 1 0 2.460443 1.245020 -1.464129 15 8 0 -2.147079 0.048471 0.234523 16 6 0 -0.298900 -0.723765 -1.013118 17 6 0 -0.250062 0.683051 -1.023620 18 1 0 0.092608 -1.381537 -1.794156 19 1 0 0.210515 1.310609 -1.790003 20 6 0 -1.501370 -1.112296 -0.226265 21 6 0 -1.431020 1.169940 -0.249619 22 8 0 -2.030002 -2.174230 0.062836 23 8 0 -1.881558 2.270587 0.024230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566130 0.8586035 0.6508454 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6843119474 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.005638 -0.000560 0.010813 Ang= -1.40 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) = -0.508733674482E-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 -0.000809327 0.005084700 0.002378562 2 1 0.000242104 0.000189606 -0.000209222 3 6 0.002127908 0.000594123 -0.000909942 4 1 0.000088862 -0.000139180 0.000293163 5 6 0.000969893 -0.005997353 -0.000739348 6 1 -0.000608475 0.000007103 -0.000220366 7 6 -0.006731449 0.003242492 -0.000816917 8 1 -0.000946074 0.000398728 -0.000018420 9 6 0.000212553 -0.000365640 0.000324314 10 1 0.000706173 -0.000217578 0.000921441 11 1 -0.000556689 0.000293230 0.000222423 12 6 0.003255568 -0.004206295 0.001868992 13 1 0.000705054 -0.000085515 0.000160613 14 1 0.000365387 -0.000322365 -0.000148691 15 8 0.004810713 0.004866068 0.001251106 16 6 0.002405234 0.000875427 -0.000262364 17 6 -0.001913892 0.004594630 -0.001976255 18 1 -0.000748690 -0.000122505 -0.000881198 19 1 0.000087635 -0.000243283 -0.000576925 20 6 -0.000242973 -0.001125750 -0.001241254 21 6 -0.001422515 -0.005548291 0.000105443 22 8 -0.000144661 0.000125346 0.000867611 23 8 -0.001852339 -0.001897699 -0.000392765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006731449 RMS 0.002075908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006407993 RMS 0.001036077 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 10 18 21 23 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 --- -0.09506 0.00103 0.00340 0.00506 0.00895 Eigenvalues --- 0.01099 0.01319 0.01484 0.01783 0.02165 Eigenvalues --- 0.02269 0.02917 0.03059 0.03138 0.03198 Eigenvalues --- 0.03523 0.03610 0.03729 0.03885 0.03984 Eigenvalues --- 0.04096 0.04390 0.04406 0.04502 0.05644 Eigenvalues --- 0.05974 0.06267 0.06744 0.07296 0.07832 Eigenvalues --- 0.08801 0.10126 0.10561 0.10805 0.11346 Eigenvalues --- 0.12356 0.13502 0.15546 0.18123 0.23182 Eigenvalues --- 0.23759 0.29434 0.30885 0.32474 0.35038 Eigenvalues --- 0.38289 0.39589 0.39731 0.39973 0.40068 Eigenvalues --- 0.40408 0.40595 0.40858 0.41144 0.41284 Eigenvalues --- 0.44732 0.44978 0.48016 0.53499 0.70940 Eigenvalues --- 0.72363 0.95100 0.96385 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60057 0.58915 -0.13849 0.13235 -0.12567 R19 R5 D67 D85 D15 1 -0.12051 -0.11750 -0.11721 0.11493 0.11169 RFO step: Lambda0=1.192121103D-05 Lambda=-1.01916213D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03318640 RMS(Int)= 0.00071064 Iteration 2 RMS(Cart)= 0.00090299 RMS(Int)= 0.00016395 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08050 -0.00023 0.00000 -0.00059 -0.00059 2.07991 R2 2.64432 -0.00129 0.00000 -0.00448 -0.00447 2.63984 R3 2.62281 0.00462 0.00000 0.01159 0.01156 2.63437 R4 2.07973 -0.00014 0.00000 0.00004 0.00004 2.07977 R5 2.63791 -0.00300 0.00000 -0.00531 -0.00527 2.63264 R6 2.08392 0.00035 0.00000 -0.00059 -0.00059 2.08333 R7 2.81730 0.00132 0.00000 0.00024 0.00020 2.81750 R8 4.06554 0.00219 0.00000 0.01590 0.01586 4.08140 R9 2.08306 -0.00015 0.00000 -0.00026 -0.00026 2.08280 R10 2.80260 0.00641 0.00000 0.01545 0.01552 2.81811 R11 4.09602 0.00135 0.00000 -0.00662 -0.00660 4.08942 R12 2.12303 -0.00011 0.00000 -0.00135 -0.00135 2.12167 R13 2.12637 0.00005 0.00000 0.00110 0.00110 2.12747 R14 2.87620 0.00042 0.00000 0.00132 0.00136 2.87756 R15 2.12935 0.00022 0.00000 -0.00095 -0.00095 2.12841 R16 2.11973 0.00039 0.00000 0.00060 0.00060 2.12033 R17 2.65683 0.00106 0.00000 0.00678 0.00688 2.66371 R18 2.67570 -0.00561 0.00000 -0.01641 -0.01630 2.65940 R19 2.66017 -0.00014 0.00000 0.00232 0.00214 2.66231 R20 2.06661 -0.00001 0.00000 -0.00099 -0.00099 2.06562 R21 2.81311 0.00021 0.00000 0.00251 0.00245 2.81556 R22 2.06431 0.00003 0.00000 0.00056 0.00056 2.06487 R23 2.82247 -0.00379 0.00000 -0.01009 -0.01012 2.81235 R24 2.30727 -0.00027 0.00000 -0.00099 -0.00099 2.30629 R25 2.30624 -0.00215 0.00000 0.00036 0.00036 2.30660 A1 2.10049 -0.00044 0.00000 -0.00064 -0.00051 2.09997 A2 2.10892 -0.00008 0.00000 -0.00330 -0.00319 2.10573 A3 2.06184 0.00047 0.00000 0.00310 0.00285 2.06470 A4 2.09962 -0.00011 0.00000 0.00091 0.00099 2.10061 A5 2.06226 0.00031 0.00000 -0.00050 -0.00067 2.06160 A6 2.10806 -0.00019 0.00000 0.00030 0.00039 2.10845 A7 2.09430 0.00037 0.00000 -0.00276 -0.00274 2.09157 A8 2.11245 -0.00070 0.00000 -0.01456 -0.01484 2.09760 A9 1.68602 -0.00119 0.00000 -0.00120 -0.00101 1.68501 A10 2.01486 0.00028 0.00000 0.01264 0.01282 2.02768 A11 1.71683 0.00018 0.00000 -0.00056 -0.00059 1.71623 A12 1.63740 0.00118 0.00000 0.01454 0.01431 1.65171 A13 2.10431 -0.00090 0.00000 -0.00776 -0.00775 2.09657 A14 2.07904 0.00041 0.00000 0.00747 0.00725 2.08629 A15 1.68697 0.00028 0.00000 0.00623 0.00634 1.69330 A16 2.03107 0.00036 0.00000 -0.00025 -0.00003 2.03104 A17 1.71089 -0.00025 0.00000 -0.00441 -0.00434 1.70654 A18 1.66089 0.00034 0.00000 -0.00034 -0.00059 1.66030 A19 1.91075 0.00055 0.00000 0.00886 0.00918 1.91993 A20 1.88867 -0.00008 0.00000 -0.01063 -0.01032 1.87835 A21 1.97876 -0.00014 0.00000 0.00493 0.00394 1.98270 A22 1.85492 -0.00008 0.00000 0.00205 0.00192 1.85684 A23 1.92108 -0.00037 0.00000 -0.00525 -0.00503 1.91605 A24 1.90528 0.00013 0.00000 -0.00027 0.00006 1.90534 A25 1.98163 -0.00070 0.00000 -0.00067 -0.00155 1.98007 A26 1.87001 -0.00007 0.00000 0.00205 0.00230 1.87231 A27 1.92545 0.00085 0.00000 -0.00153 -0.00124 1.92421 A28 1.90034 0.00043 0.00000 0.00283 0.00310 1.90345 A29 1.91994 -0.00020 0.00000 -0.00024 0.00000 1.91995 A30 1.86179 -0.00029 0.00000 -0.00243 -0.00256 1.85923 A31 1.88557 -0.00034 0.00000 -0.00144 -0.00138 1.88418 A32 1.85827 0.00006 0.00000 0.01390 0.01356 1.87182 A33 1.53952 -0.00022 0.00000 0.00393 0.00383 1.54335 A34 1.78636 0.00041 0.00000 -0.02387 -0.02370 1.76265 A35 2.19364 0.00103 0.00000 0.01039 0.01026 2.20390 A36 1.86795 -0.00096 0.00000 -0.00203 -0.00191 1.86605 A37 2.10563 -0.00014 0.00000 -0.00635 -0.00635 2.09928 A38 1.89520 0.00001 0.00000 -0.01238 -0.01259 1.88262 A39 1.53941 0.00048 0.00000 0.00915 0.00916 1.54857 A40 1.71360 -0.00030 0.00000 0.01159 0.01174 1.72535 A41 2.20680 -0.00018 0.00000 -0.00414 -0.00417 2.20263 A42 1.86971 -0.00017 0.00000 -0.00172 -0.00168 1.86803 A43 2.10559 0.00025 0.00000 0.00218 0.00213 2.10772 A44 1.90576 -0.00081 0.00000 -0.00315 -0.00330 1.90246 A45 2.02822 0.00047 0.00000 0.00051 0.00054 2.02875 A46 2.34885 0.00035 0.00000 0.00301 0.00304 2.35189 A47 1.89533 0.00227 0.00000 0.00856 0.00847 1.90380 A48 2.03856 -0.00298 0.00000 -0.01204 -0.01199 2.02657 A49 2.34925 0.00070 0.00000 0.00346 0.00351 2.35275 D1 -0.03533 0.00037 0.00000 0.02420 0.02418 -0.01116 D2 -3.00418 0.00030 0.00000 0.01956 0.01949 -2.98469 D3 2.94224 0.00003 0.00000 0.01819 0.01819 2.96043 D4 -0.02661 -0.00004 0.00000 0.01355 0.01350 -0.01310 D5 0.01125 0.00019 0.00000 0.00280 0.00280 0.01405 D6 -2.74379 0.00028 0.00000 0.01415 0.01394 -2.72984 D7 1.82023 -0.00023 0.00000 0.00067 0.00077 1.82101 D8 -2.96549 0.00057 0.00000 0.00857 0.00854 -2.95695 D9 0.56266 0.00066 0.00000 0.01992 0.01968 0.58234 D10 -1.15651 0.00015 0.00000 0.00645 0.00651 -1.15000 D11 2.95000 0.00001 0.00000 0.00057 0.00064 2.95064 D12 -0.59543 -0.00029 0.00000 -0.00095 -0.00081 -0.59624 D13 1.14487 0.00036 0.00000 0.00389 0.00383 1.14870 D14 -0.01797 -0.00007 0.00000 -0.00415 -0.00413 -0.02211 D15 2.71978 -0.00037 0.00000 -0.00567 -0.00559 2.71420 D16 -1.82311 0.00028 0.00000 -0.00083 -0.00094 -1.82404 D17 -2.60233 0.00027 0.00000 -0.06900 -0.06890 -2.67123 D18 1.66625 0.00011 0.00000 -0.07033 -0.07034 1.59590 D19 -0.44988 0.00010 0.00000 -0.06569 -0.06569 -0.51557 D20 0.90922 0.00032 0.00000 -0.05524 -0.05516 0.85406 D21 -1.10539 0.00016 0.00000 -0.05657 -0.05661 -1.16199 D22 3.06167 0.00015 0.00000 -0.05193 -0.05195 3.00972 D23 -0.85603 -0.00052 0.00000 -0.06390 -0.06398 -0.92001 D24 -2.87064 -0.00067 0.00000 -0.06523 -0.06543 -2.93607 D25 1.29642 -0.00069 0.00000 -0.06059 -0.06078 1.23564 D26 1.07193 -0.00107 0.00000 -0.03278 -0.03283 1.03910 D27 -2.99776 -0.00005 0.00000 -0.01789 -0.01793 -3.01569 D28 -0.88575 -0.00021 0.00000 -0.02575 -0.02569 -0.91144 D29 -3.08693 -0.00094 0.00000 -0.03606 -0.03605 -3.12297 D30 -0.87343 0.00009 0.00000 -0.02117 -0.02115 -0.89458 D31 1.23858 -0.00007 0.00000 -0.02903 -0.02891 1.20967 D32 -1.05495 -0.00039 0.00000 -0.02036 -0.02014 -1.07508 D33 1.15855 0.00063 0.00000 -0.00547 -0.00523 1.15331 D34 -3.01263 0.00048 0.00000 -0.01334 -0.01299 -3.02562 D35 0.66002 0.00049 0.00000 -0.04828 -0.04824 0.61178 D36 -1.43874 0.00043 0.00000 -0.05280 -0.05275 -1.49149 D37 2.82427 0.00037 0.00000 -0.05027 -0.05035 2.77392 D38 -2.86882 -0.00008 0.00000 -0.05155 -0.05148 -2.92030 D39 1.31560 -0.00014 0.00000 -0.05608 -0.05599 1.25962 D40 -0.70457 -0.00020 0.00000 -0.05355 -0.05359 -0.75816 D41 -1.09536 -0.00011 0.00000 -0.05678 -0.05672 -1.15208 D42 3.08906 -0.00017 0.00000 -0.06131 -0.06122 3.02784 D43 1.06889 -0.00023 0.00000 -0.05878 -0.05882 1.01007 D44 -0.93885 -0.00057 0.00000 -0.02945 -0.02947 -0.96833 D45 3.10934 -0.00056 0.00000 -0.02590 -0.02582 3.08352 D46 1.00261 -0.00087 0.00000 -0.03003 -0.03011 0.97250 D47 -3.07243 0.00035 0.00000 -0.02191 -0.02198 -3.09440 D48 0.97577 0.00036 0.00000 -0.01836 -0.01832 0.95745 D49 -1.13096 0.00005 0.00000 -0.02249 -0.02261 -1.15357 D50 1.15841 -0.00004 0.00000 -0.02081 -0.02107 1.13734 D51 -1.07658 -0.00003 0.00000 -0.01726 -0.01741 -1.09399 D52 3.09988 -0.00034 0.00000 -0.02139 -0.02170 3.07817 D53 -0.14236 0.00050 0.00000 0.07867 0.07869 -0.06367 D54 1.93915 0.00026 0.00000 0.08278 0.08275 2.02190 D55 -2.30959 0.00005 0.00000 0.08135 0.08146 -2.22813 D56 2.00441 0.00083 0.00000 0.08980 0.08970 2.09410 D57 -2.19727 0.00059 0.00000 0.09391 0.09375 -2.10352 D58 -0.16283 0.00038 0.00000 0.09249 0.09247 -0.07036 D59 -2.24913 0.00060 0.00000 0.08913 0.08920 -2.15993 D60 -0.16762 0.00036 0.00000 0.09325 0.09325 -0.07436 D61 1.86682 0.00015 0.00000 0.09182 0.09197 1.95879 D62 0.02503 -0.00014 0.00000 -0.00602 -0.00603 0.01900 D63 -3.09229 -0.00041 0.00000 -0.01883 -0.01883 -3.11112 D64 -0.02932 0.00009 0.00000 0.00715 0.00719 -0.02213 D65 3.10319 0.00012 0.00000 0.00635 0.00640 3.10959 D66 -0.07307 -0.00049 0.00000 0.03127 0.03132 -0.04175 D67 1.70638 0.00006 0.00000 0.03123 0.03116 1.73755 D68 -1.90767 -0.00009 0.00000 0.02397 0.02392 -1.88375 D69 -1.81693 -0.00069 0.00000 0.01087 0.01098 -1.80595 D70 -0.03747 -0.00014 0.00000 0.01083 0.01082 -0.02665 D71 2.63166 -0.00029 0.00000 0.00357 0.00358 2.63524 D72 1.82748 -0.00041 0.00000 0.00945 0.00953 1.83701 D73 -2.67625 0.00014 0.00000 0.00941 0.00937 -2.66688 D74 -0.00712 0.00000 0.00000 0.00215 0.00213 -0.00499 D75 1.93968 -0.00001 0.00000 0.00703 0.00687 1.94655 D76 -1.23250 0.00033 0.00000 0.02309 0.02296 -1.20954 D77 -0.01078 0.00010 0.00000 0.00235 0.00236 -0.00841 D78 3.10024 0.00044 0.00000 0.01841 0.01845 3.11869 D79 -2.68007 -0.00006 0.00000 -0.00470 -0.00464 -2.68471 D80 0.43094 0.00028 0.00000 0.01136 0.01145 0.44239 D81 -1.93935 0.00013 0.00000 0.00365 0.00379 -1.93556 D82 1.21362 0.00011 0.00000 0.00476 0.00489 1.21852 D83 0.02262 -0.00003 0.00000 -0.00570 -0.00573 0.01688 D84 -3.10759 -0.00004 0.00000 -0.00459 -0.00463 -3.11222 D85 2.72468 -0.00030 0.00000 -0.01443 -0.01447 2.71021 D86 -0.40552 -0.00031 0.00000 -0.01332 -0.01337 -0.41889 Item Value Threshold Converged? Maximum Force 0.006408 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.146160 0.001800 NO RMS Displacement 0.033148 0.001200 NO Predicted change in Energy=-5.817077D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656954 1.523616 0.049810 2 1 0 -2.754644 1.527472 -0.030631 3 6 0 -0.962891 2.712956 0.284759 4 1 0 -1.506994 3.664776 0.380863 5 6 0 -0.924019 0.385334 -0.282598 6 1 0 -1.445285 -0.517000 -0.642425 7 6 0 0.426816 2.692061 0.189338 8 1 0 0.995472 3.636206 0.188441 9 6 0 0.435056 0.174289 0.293014 10 1 0 1.051580 -0.458481 -0.399840 11 1 0 0.314771 -0.418768 1.242362 12 6 0 1.173778 1.469324 0.602713 13 1 0 1.342125 1.539974 1.714121 14 1 0 2.189546 1.455168 0.126308 15 8 0 -1.485256 2.931587 -2.950910 16 6 0 -0.197989 1.106757 -2.184466 17 6 0 0.540056 2.279959 -1.932070 18 1 0 0.213493 0.111395 -2.370885 19 1 0 1.627967 2.355911 -1.863982 20 6 0 -1.471429 1.526951 -2.833839 21 6 0 -0.273018 3.422215 -2.431061 22 8 0 -2.446463 0.939234 -3.273566 23 8 0 -0.112673 4.630743 -2.491139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100641 0.000000 3 C 1.396944 2.171456 0.000000 4 H 2.171785 2.508790 1.100567 0.000000 5 C 1.394049 2.172361 2.396085 3.396289 0.000000 6 H 2.165204 2.503713 3.394847 4.305599 1.102452 7 C 2.393079 3.395046 1.393135 2.173126 2.714492 8 H 3.393761 4.307913 2.167222 2.510015 3.804535 9 C 2.501267 3.479948 2.898129 3.995345 1.490958 10 H 3.386304 4.309022 3.819003 4.914982 2.151456 11 H 3.013758 3.850931 3.515269 4.553717 2.122895 12 C 2.884734 3.979573 2.492602 3.472141 2.521816 13 H 3.429966 4.452845 2.955006 3.796029 3.233494 14 H 3.847869 4.947208 3.397792 4.314113 3.317534 15 O 3.319064 3.480074 3.284847 3.411561 3.730721 16 C 2.700804 3.369346 3.043357 3.851996 2.159786 17 C 3.053974 3.877726 2.713055 3.384936 2.907556 18 H 3.369378 4.036323 3.899288 4.812350 2.393726 19 H 3.891788 4.822319 3.384836 4.071908 3.591181 20 C 2.889613 3.082956 3.375036 3.860812 2.848119 21 C 3.416822 3.938347 2.890441 3.080332 3.776551 22 O 3.465495 3.310231 4.243672 4.654679 3.401548 23 O 4.300635 4.760714 3.479423 3.335508 4.853806 6 7 8 9 10 6 H 0.000000 7 C 3.807186 0.000000 8 H 4.888430 1.102171 0.000000 9 C 2.211021 2.519919 3.508543 0.000000 10 H 2.509305 3.265483 4.137111 1.122741 0.000000 11 H 2.580672 3.286133 4.244634 1.125809 1.800358 12 C 3.515016 1.491280 2.213322 1.522740 2.176344 13 H 4.189762 2.118975 2.615733 2.169657 2.923537 14 H 4.206233 2.154320 2.487288 2.178687 2.287761 15 O 4.150115 3.684366 4.062760 4.670475 4.943285 16 C 2.563245 2.922074 3.667854 2.721793 2.682590 17 C 3.664389 2.164030 2.558002 3.065269 3.179378 18 H 2.476692 3.641440 4.425600 2.673838 2.216341 19 H 4.380718 2.402475 2.500329 3.291678 3.224397 20 C 2.996784 3.755052 4.434944 3.904049 4.028880 21 C 4.482281 2.808805 2.918329 4.297788 4.576049 22 O 3.169523 4.829062 5.577281 4.648526 4.737955 23 O 5.629641 3.351790 3.065491 5.283134 5.623986 11 12 13 14 15 11 H 0.000000 12 C 2.170699 0.000000 13 H 2.261566 1.126304 0.000000 14 H 2.876107 1.122028 1.801794 0.000000 15 O 5.661140 4.672998 5.629670 5.015302 0.000000 16 C 3.785935 3.127550 4.214097 3.340867 2.361037 17 C 4.172637 2.735664 3.805995 2.763696 2.358928 18 H 3.653339 3.407110 4.472351 3.456368 3.343002 19 H 4.367230 2.660246 3.681070 2.255652 3.347383 20 C 4.857134 4.337087 5.347915 4.708541 1.409574 21 C 5.347212 3.887259 4.830533 4.058772 1.407295 22 O 5.464631 5.330354 6.292162 5.772166 2.235508 23 O 6.294386 4.606674 5.417887 4.715455 2.232152 16 17 18 19 20 16 C 0.000000 17 C 1.408836 0.000000 18 H 1.093076 2.236487 0.000000 19 H 2.235444 1.092682 2.701025 0.000000 20 C 1.489932 2.329438 2.248798 3.351724 0.000000 21 C 2.329760 1.488230 3.346916 2.252183 2.278254 22 O 2.503964 3.537860 2.928398 4.538158 1.220435 23 O 3.538333 2.502958 4.532698 2.932237 3.405464 21 22 23 21 C 0.000000 22 O 3.405711 0.000000 23 O 1.220598 4.436891 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 0.856442 -0.738173 1.420752 2 1 0 0.372986 -1.318874 2.221043 3 6 0 0.833870 0.658271 1.450522 4 1 0 0.323636 1.188979 2.268604 5 6 0 1.316563 -1.367202 0.264904 6 1 0 1.184448 -2.454863 0.142669 7 6 0 1.288096 1.346416 0.327597 8 1 0 1.120753 2.432203 0.239029 9 6 0 2.395003 -0.739779 -0.551345 10 1 0 2.306605 -1.067463 -1.621557 11 1 0 3.379973 -1.136980 -0.177834 12 6 0 2.408863 0.781107 -0.477527 13 1 0 3.369715 1.117199 0.004516 14 1 0 2.401680 1.215692 -1.511951 15 8 0 -2.147139 0.018330 0.228113 16 6 0 -0.284751 -0.710250 -1.026948 17 6 0 -0.269646 0.698505 -1.027643 18 1 0 0.117721 -1.361705 -1.806973 19 1 0 0.167574 1.338843 -1.797552 20 6 0 -1.476782 -1.130642 -0.238132 21 6 0 -1.454194 1.147485 -0.246559 22 8 0 -1.974098 -2.204211 0.061180 23 8 0 -1.931998 2.232448 0.043991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582317 0.8583429 0.6513538 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6826849275 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.002144 0.000662 -0.007230 Ang= 0.87 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) = -0.514181817512E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.000255796 -0.000807444 -0.000174443 2 1 -0.000007966 -0.000014203 -0.000018951 3 6 0.000003607 -0.000045396 -0.000098591 4 1 0.000001552 0.000008446 0.000019131 5 6 -0.000358711 0.000891937 0.000247897 6 1 0.000132975 0.000038693 -0.000103879 7 6 0.000662375 -0.000550901 0.000198714 8 1 -0.000051899 0.000072278 0.000128680 9 6 -0.000049200 -0.000145832 -0.000180464 10 1 -0.000132715 -0.000246985 0.000069585 11 1 -0.000075450 0.000170999 0.000118731 12 6 -0.000504746 0.000542313 -0.000129749 13 1 0.000197932 -0.000001427 -0.000047891 14 1 -0.000085603 0.000034238 -0.000183533 15 8 -0.001151442 -0.001312946 -0.000851132 16 6 0.000041974 0.000099729 -0.000030481 17 6 -0.000135767 -0.000268930 0.000667114 18 1 0.000170292 0.000071169 -0.000006170 19 1 0.000014851 -0.000040966 -0.000232095 20 6 0.000075607 0.000158776 0.000041262 21 6 0.000749144 0.000616032 0.000061714 22 8 -0.000075234 0.000100114 0.000176705 23 8 0.000322626 0.000630305 0.000327847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312946 RMS 0.000370388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001490004 RMS 0.000187428 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 11 13 17 18 20 21 23 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09444 0.00045 0.00369 0.00721 0.00901 Eigenvalues --- 0.01097 0.01283 0.01482 0.01795 0.02162 Eigenvalues --- 0.02295 0.02918 0.03050 0.03154 0.03200 Eigenvalues --- 0.03536 0.03609 0.03727 0.03896 0.04009 Eigenvalues --- 0.04100 0.04383 0.04433 0.04494 0.05644 Eigenvalues --- 0.05959 0.06262 0.06754 0.07278 0.07810 Eigenvalues --- 0.08803 0.10135 0.10569 0.10798 0.11378 Eigenvalues --- 0.12368 0.13505 0.15561 0.18102 0.23306 Eigenvalues --- 0.23897 0.29446 0.30864 0.32501 0.35152 Eigenvalues --- 0.38339 0.39608 0.39754 0.39979 0.40068 Eigenvalues --- 0.40412 0.40602 0.40861 0.41152 0.41325 Eigenvalues --- 0.44789 0.44986 0.48059 0.53644 0.71030 Eigenvalues --- 0.72451 0.95134 0.96417 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60250 0.58870 -0.13855 0.13290 -0.12508 R19 D67 R5 D85 D15 1 -0.11996 -0.11971 -0.11692 0.11515 0.10961 RFO step: Lambda0=4.556770151D-08 Lambda=-3.81222400D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05963911 RMS(Int)= 0.00181286 Iteration 2 RMS(Cart)= 0.00235419 RMS(Int)= 0.00044087 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00044086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07991 0.00001 0.00000 0.00013 0.00013 2.08004 R2 2.63984 0.00014 0.00000 0.00246 0.00275 2.64259 R3 2.63437 -0.00080 0.00000 -0.00789 -0.00776 2.62661 R4 2.07977 0.00001 0.00000 0.00025 0.00025 2.08002 R5 2.63264 0.00007 0.00000 -0.00001 0.00013 2.63278 R6 2.08333 -0.00006 0.00000 -0.00010 -0.00010 2.08324 R7 2.81750 -0.00023 0.00000 -0.00135 -0.00131 2.81620 R8 4.08140 -0.00004 0.00000 0.00745 0.00735 4.08876 R9 2.08280 0.00004 0.00000 0.00056 0.00056 2.08336 R10 2.81811 -0.00070 0.00000 -0.00663 -0.00662 2.81149 R11 4.08942 -0.00010 0.00000 -0.00273 -0.00284 4.08658 R12 2.12167 0.00002 0.00000 -0.00139 -0.00139 2.12028 R13 2.12747 0.00002 0.00000 0.00143 0.00143 2.12890 R14 2.87756 0.00004 0.00000 0.00150 0.00156 2.87913 R15 2.12841 -0.00002 0.00000 -0.00038 -0.00038 2.12803 R16 2.12033 0.00000 0.00000 0.00154 0.00154 2.12187 R17 2.66371 -0.00041 0.00000 -0.00809 -0.00790 2.65581 R18 2.65940 0.00149 0.00000 0.01830 0.01849 2.67789 R19 2.66231 -0.00004 0.00000 -0.00239 -0.00297 2.65934 R20 2.06562 0.00000 0.00000 -0.00023 -0.00023 2.06539 R21 2.81556 -0.00001 0.00000 -0.00274 -0.00281 2.81275 R22 2.06487 0.00000 0.00000 0.00080 0.00080 2.06567 R23 2.81235 0.00038 0.00000 0.00527 0.00520 2.81755 R24 2.30629 -0.00005 0.00000 0.00093 0.00093 2.30721 R25 2.30660 0.00065 0.00000 0.00001 0.00001 2.30660 A1 2.09997 0.00004 0.00000 0.00029 0.00055 2.10053 A2 2.10573 0.00000 0.00000 0.00382 0.00411 2.10984 A3 2.06470 -0.00003 0.00000 -0.00324 -0.00382 2.06088 A4 2.10061 0.00001 0.00000 -0.00128 -0.00100 2.09961 A5 2.06160 -0.00001 0.00000 0.00436 0.00380 2.06540 A6 2.10845 -0.00001 0.00000 -0.00287 -0.00260 2.10585 A7 2.09157 0.00001 0.00000 0.00776 0.00793 2.09949 A8 2.09760 0.00010 0.00000 -0.00867 -0.00932 2.08828 A9 1.68501 0.00008 0.00000 0.00951 0.00953 1.69455 A10 2.02768 -0.00011 0.00000 -0.00101 -0.00048 2.02720 A11 1.71623 -0.00002 0.00000 -0.01249 -0.01221 1.70402 A12 1.65171 -0.00006 0.00000 0.00737 0.00697 1.65868 A13 2.09657 0.00003 0.00000 -0.00425 -0.00411 2.09246 A14 2.08629 -0.00004 0.00000 0.01084 0.01015 2.09644 A15 1.69330 -0.00008 0.00000 -0.00740 -0.00729 1.68602 A16 2.03104 0.00003 0.00000 -0.00230 -0.00176 2.02927 A17 1.70654 0.00001 0.00000 0.00750 0.00779 1.71433 A18 1.66030 0.00004 0.00000 -0.01079 -0.01125 1.64905 A19 1.91993 -0.00011 0.00000 0.00039 0.00107 1.92100 A20 1.87835 0.00003 0.00000 -0.00544 -0.00481 1.87354 A21 1.98270 -0.00002 0.00000 -0.00116 -0.00343 1.97927 A22 1.85684 0.00000 0.00000 0.00222 0.00190 1.85874 A23 1.91605 0.00015 0.00000 0.01029 0.01096 1.92701 A24 1.90534 -0.00005 0.00000 -0.00651 -0.00588 1.89946 A25 1.98007 0.00004 0.00000 0.00612 0.00385 1.98393 A26 1.87231 0.00003 0.00000 0.00486 0.00550 1.87780 A27 1.92421 -0.00008 0.00000 -0.00520 -0.00446 1.91974 A28 1.90345 -0.00004 0.00000 -0.00150 -0.00080 1.90265 A29 1.91995 0.00004 0.00000 -0.00162 -0.00100 1.91894 A30 1.85923 0.00000 0.00000 -0.00303 -0.00337 1.85587 A31 1.88418 -0.00005 0.00000 -0.00006 -0.00021 1.88397 A32 1.87182 -0.00002 0.00000 0.01141 0.01012 1.88195 A33 1.54335 0.00010 0.00000 0.01164 0.01218 1.55554 A34 1.76265 -0.00017 0.00000 -0.03613 -0.03539 1.72727 A35 2.20390 -0.00011 0.00000 -0.00653 -0.00670 2.19720 A36 1.86605 0.00021 0.00000 0.00323 0.00338 1.86943 A37 2.09928 -0.00007 0.00000 0.00821 0.00825 2.10753 A38 1.88262 -0.00003 0.00000 -0.00841 -0.00980 1.87282 A39 1.54857 0.00001 0.00000 -0.00789 -0.00738 1.54119 A40 1.72535 0.00008 0.00000 0.03927 0.03995 1.76530 A41 2.20263 -0.00004 0.00000 -0.00245 -0.00262 2.20001 A42 1.86803 0.00006 0.00000 0.00043 0.00053 1.86856 A43 2.10772 -0.00005 0.00000 -0.00760 -0.00766 2.10006 A44 1.90246 0.00019 0.00000 0.00306 0.00272 1.90518 A45 2.02875 -0.00018 0.00000 -0.00226 -0.00210 2.02666 A46 2.35189 -0.00001 0.00000 -0.00072 -0.00056 2.35134 A47 1.90380 -0.00041 0.00000 -0.00589 -0.00623 1.89757 A48 2.02657 0.00063 0.00000 0.00887 0.00903 2.03561 A49 2.35275 -0.00022 0.00000 -0.00293 -0.00277 2.34999 D1 -0.01116 0.00000 0.00000 0.02242 0.02245 0.01130 D2 -2.98469 -0.00001 0.00000 0.02129 0.02139 -2.96330 D3 2.96043 0.00005 0.00000 0.02857 0.02852 2.98894 D4 -0.01310 0.00004 0.00000 0.02744 0.02745 0.01434 D5 0.01405 -0.00003 0.00000 0.01151 0.01149 0.02554 D6 -2.72984 0.00000 0.00000 0.01724 0.01694 -2.71291 D7 1.82101 0.00000 0.00000 0.00462 0.00503 1.82604 D8 -2.95695 -0.00007 0.00000 0.00570 0.00576 -2.95119 D9 0.58234 -0.00005 0.00000 0.01143 0.01121 0.59355 D10 -1.15000 -0.00005 0.00000 -0.00119 -0.00070 -1.15070 D11 2.95064 0.00000 0.00000 0.00134 0.00134 2.95198 D12 -0.59624 0.00003 0.00000 0.01281 0.01309 -0.58315 D13 1.14870 0.00002 0.00000 -0.00181 -0.00227 1.14643 D14 -0.02211 -0.00001 0.00000 0.00004 0.00011 -0.02199 D15 2.71420 0.00002 0.00000 0.01151 0.01186 2.72606 D16 -1.82404 0.00001 0.00000 -0.00311 -0.00351 -1.82755 D17 -2.67123 -0.00016 0.00000 -0.10530 -0.10491 -2.77613 D18 1.59590 -0.00012 0.00000 -0.10511 -0.10505 1.49085 D19 -0.51557 -0.00007 0.00000 -0.09236 -0.09220 -0.60777 D20 0.85406 -0.00017 0.00000 -0.10179 -0.10164 0.75242 D21 -1.16199 -0.00012 0.00000 -0.10161 -0.10178 -1.26378 D22 3.00972 -0.00008 0.00000 -0.08885 -0.08893 2.92079 D23 -0.92001 -0.00009 0.00000 -0.09132 -0.09137 -1.01138 D24 -2.93607 -0.00004 0.00000 -0.09114 -0.09152 -3.02758 D25 1.23564 0.00001 0.00000 -0.07838 -0.07866 1.15698 D26 1.03910 0.00004 0.00000 -0.06613 -0.06621 0.97289 D27 -3.01569 -0.00004 0.00000 -0.06643 -0.06652 -3.08221 D28 -0.91144 -0.00011 0.00000 -0.05859 -0.05861 -0.97004 D29 -3.12297 0.00007 0.00000 -0.05859 -0.05850 3.10171 D30 -0.89458 -0.00002 0.00000 -0.05890 -0.05881 -0.95339 D31 1.20967 -0.00009 0.00000 -0.05106 -0.05090 1.15877 D32 -1.07508 -0.00006 0.00000 -0.06019 -0.05963 -1.13472 D33 1.15331 -0.00015 0.00000 -0.06049 -0.05995 1.09336 D34 -3.02562 -0.00022 0.00000 -0.05265 -0.05204 -3.07766 D35 0.61178 -0.00013 0.00000 -0.09391 -0.09397 0.51781 D36 -1.49149 -0.00013 0.00000 -0.09915 -0.09917 -1.59066 D37 2.77392 -0.00011 0.00000 -0.09555 -0.09590 2.67802 D38 -2.92030 -0.00010 0.00000 -0.08346 -0.08329 -3.00359 D39 1.25962 -0.00010 0.00000 -0.08869 -0.08850 1.17112 D40 -0.75816 -0.00008 0.00000 -0.08510 -0.08523 -0.84338 D41 -1.15208 -0.00006 0.00000 -0.08105 -0.08068 -1.23276 D42 3.02784 -0.00006 0.00000 -0.08629 -0.08588 2.94196 D43 1.01007 -0.00004 0.00000 -0.08269 -0.08261 0.92745 D44 -0.96833 -0.00001 0.00000 -0.06528 -0.06520 -1.03352 D45 3.08352 0.00004 0.00000 -0.05770 -0.05751 3.02601 D46 0.97250 0.00008 0.00000 -0.05132 -0.05130 0.92120 D47 -3.09440 -0.00002 0.00000 -0.06085 -0.06097 3.12781 D48 0.95745 0.00002 0.00000 -0.05327 -0.05328 0.90416 D49 -1.15357 0.00007 0.00000 -0.04688 -0.04707 -1.20065 D50 1.13734 -0.00006 0.00000 -0.05762 -0.05820 1.07915 D51 -1.09399 -0.00001 0.00000 -0.05004 -0.05051 -1.14450 D52 3.07817 0.00003 0.00000 -0.04365 -0.04430 3.03387 D53 -0.06367 0.00004 0.00000 0.12287 0.12288 0.05921 D54 2.02190 0.00007 0.00000 0.13191 0.13178 2.15368 D55 -2.22813 0.00008 0.00000 0.12647 0.12670 -2.10143 D56 2.09410 -0.00001 0.00000 0.13040 0.13021 2.22431 D57 -2.10352 0.00003 0.00000 0.13944 0.13911 -1.96441 D58 -0.07036 0.00003 0.00000 0.13400 0.13402 0.06366 D59 -2.15993 0.00004 0.00000 0.13515 0.13529 -2.02464 D60 -0.07436 0.00008 0.00000 0.14420 0.14420 0.06983 D61 1.95879 0.00008 0.00000 0.13875 0.13911 2.09790 D62 0.01900 -0.00013 0.00000 -0.02995 -0.03021 -0.01121 D63 -3.11112 -0.00011 0.00000 -0.03640 -0.03673 3.13534 D64 -0.02213 0.00009 0.00000 0.03234 0.03253 0.01040 D65 3.10959 0.00012 0.00000 0.03655 0.03691 -3.13668 D66 -0.04175 0.00015 0.00000 0.07927 0.07925 0.03750 D67 1.73755 0.00012 0.00000 0.06073 0.06031 1.79786 D68 -1.88375 0.00004 0.00000 0.03826 0.03802 -1.84573 D69 -1.80595 0.00009 0.00000 0.05765 0.05808 -1.74787 D70 -0.02665 0.00006 0.00000 0.03910 0.03914 0.01249 D71 2.63524 -0.00002 0.00000 0.01663 0.01685 2.65209 D72 1.83701 0.00004 0.00000 0.04467 0.04496 1.88197 D73 -2.66688 0.00001 0.00000 0.02612 0.02603 -2.64085 D74 -0.00499 -0.00007 0.00000 0.00365 0.00374 -0.00125 D75 1.94655 0.00009 0.00000 0.01485 0.01408 1.96063 D76 -1.20954 0.00007 0.00000 0.02299 0.02231 -1.18723 D77 -0.00841 0.00012 0.00000 0.01595 0.01616 0.00775 D78 3.11869 0.00010 0.00000 0.02409 0.02438 -3.14011 D79 -2.68471 0.00009 0.00000 0.00887 0.00891 -2.67580 D80 0.44239 0.00007 0.00000 0.01701 0.01714 0.45953 D81 -1.93556 -0.00004 0.00000 -0.02877 -0.02796 -1.96353 D82 1.21852 -0.00008 0.00000 -0.03419 -0.03356 1.18496 D83 0.01688 -0.00002 0.00000 -0.02235 -0.02244 -0.00556 D84 -3.11222 -0.00006 0.00000 -0.02777 -0.02804 -3.14026 D85 2.71021 -0.00009 0.00000 -0.04181 -0.04171 2.66850 D86 -0.41889 -0.00013 0.00000 -0.04723 -0.04730 -0.46620 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.239129 0.001800 NO RMS Displacement 0.059627 0.001200 NO Predicted change in Energy=-2.678251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659532 1.544463 0.036934 2 1 0 -2.755582 1.571985 -0.060442 3 6 0 -0.944560 2.715393 0.307600 4 1 0 -1.473684 3.672006 0.435897 5 6 0 -0.941836 0.402579 -0.299145 6 1 0 -1.462704 -0.485992 -0.692115 7 6 0 0.444707 2.679650 0.209199 8 1 0 1.021909 3.618469 0.238996 9 6 0 0.392411 0.161727 0.319459 10 1 0 0.984968 -0.553694 -0.309783 11 1 0 0.217058 -0.350643 1.307327 12 6 0 1.186426 1.439184 0.562153 13 1 0 1.455119 1.502321 1.653908 14 1 0 2.157462 1.399334 -0.000233 15 8 0 -1.500160 2.883389 -2.991778 16 6 0 -0.151782 1.127201 -2.178569 17 6 0 0.534001 2.329162 -1.922867 18 1 0 0.308276 0.149507 -2.342929 19 1 0 1.618725 2.451071 -1.864658 20 6 0 -1.432902 1.487268 -2.845316 21 6 0 -0.321856 3.438208 -2.433313 22 8 0 -2.385400 0.855314 -3.274314 23 8 0 -0.218021 4.653779 -2.471693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100711 0.000000 3 C 1.398400 2.173163 0.000000 4 H 2.172591 2.509921 1.100700 0.000000 5 C 1.389941 2.171213 2.391078 3.392978 0.000000 6 H 2.166333 2.511138 3.393636 4.308304 1.102401 7 C 2.397112 3.397275 1.393206 2.171724 2.714031 8 H 3.395948 4.306646 2.165007 2.503921 3.806290 9 C 2.490431 3.470304 2.882506 3.977176 1.490267 10 H 3.393502 4.309570 3.845929 4.945457 2.151080 11 H 2.954135 3.795244 3.427737 4.449686 2.119229 12 C 2.895931 3.993080 2.496920 3.475287 2.519104 13 H 3.509620 4.546851 3.007083 3.843042 3.281652 14 H 3.819933 4.916445 3.383683 4.305864 3.269329 15 O 3.315300 3.447984 3.350046 3.517324 3.703568 16 C 2.712171 3.385863 3.054814 3.880578 2.163676 17 C 3.044365 3.855295 2.703756 3.376062 2.919981 18 H 3.388498 4.076814 3.895981 4.827551 2.409123 19 H 3.896788 4.812748 3.370312 4.043046 3.633679 20 C 2.891712 3.084183 3.418720 3.942220 2.810815 21 C 3.387886 3.877671 2.902211 3.100602 3.762192 22 O 3.459215 3.313551 4.285559 4.746645 3.337735 23 O 4.247236 4.663776 3.465497 3.315817 4.828724 6 7 8 9 10 6 H 0.000000 7 C 3.804191 0.000000 8 H 4.887420 1.102467 0.000000 9 C 2.210039 2.520878 3.514514 0.000000 10 H 2.478278 3.318996 4.208262 1.122006 0.000000 11 H 2.614897 3.231158 4.188432 1.126567 1.801655 12 C 3.506762 1.487776 2.209249 1.523568 2.184587 13 H 4.239210 2.119957 2.582195 2.169630 2.881722 14 H 4.139898 2.148627 2.504251 2.179284 2.298886 15 O 4.079532 3.751036 4.164021 4.685462 5.018216 16 C 2.555475 2.909868 3.664504 2.732843 2.758617 17 C 3.664243 2.162527 2.563985 3.121835 3.334107 18 H 2.503081 3.596330 4.382842 2.663745 2.255235 19 H 4.415473 2.394045 2.478784 3.393422 3.442077 20 C 2.920773 3.778525 4.481193 3.886467 4.054694 21 C 4.442145 2.854102 2.996570 4.338578 4.706638 22 O 3.052576 4.844850 5.620332 4.594834 4.704586 23 O 5.579729 3.394640 3.155492 5.323691 5.765311 11 12 13 14 15 11 H 0.000000 12 C 2.167589 0.000000 13 H 2.255302 1.126105 0.000000 14 H 2.921866 1.122843 1.800021 0.000000 15 O 5.647132 4.683363 5.676567 4.952772 0.000000 16 C 3.804147 3.065891 4.172616 3.186190 2.358734 17 C 4.209033 2.719015 3.784897 2.682672 2.363799 18 H 3.685490 3.297561 4.372648 3.235703 3.341490 19 H 4.458224 2.664621 3.647903 2.207367 3.344359 20 C 4.831638 4.298143 5.346392 4.581805 1.405393 21 C 5.351467 3.904334 4.859081 4.027890 1.417077 22 O 5.405419 5.274213 6.281367 5.626114 2.230822 23 O 6.286058 4.637921 5.454509 4.726779 2.246919 16 17 18 19 20 16 C 0.000000 17 C 1.407264 0.000000 18 H 1.092956 2.231210 0.000000 19 H 2.232905 1.093104 2.691321 0.000000 20 C 1.488445 2.329893 2.252487 3.347092 0.000000 21 C 2.331217 1.490982 3.349744 2.250257 2.282616 22 O 2.502725 3.538579 2.936245 4.535040 1.220925 23 O 3.539359 2.504114 4.536742 2.931561 3.412084 21 22 23 21 C 0.000000 22 O 3.411281 0.000000 23 O 1.220601 4.446354 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 0.839327 -0.669004 1.445457 2 1 0 0.334595 -1.205855 2.263137 3 6 0 0.860697 0.729088 1.425375 4 1 0 0.381874 1.303441 2.233080 5 6 0 1.290774 -1.346477 0.318886 6 1 0 1.126345 -2.432029 0.219747 7 6 0 1.315871 1.367058 0.273492 8 1 0 1.178417 2.454712 0.157096 9 6 0 2.405904 -0.774745 -0.487651 10 1 0 2.393475 -1.207393 -1.522811 11 1 0 3.370593 -1.110207 -0.012263 12 6 0 2.390637 0.747557 -0.547834 13 1 0 3.376392 1.139562 -0.170038 14 1 0 2.303283 1.087901 -1.614282 15 8 0 -2.166889 -0.024338 0.205179 16 6 0 -0.271679 -0.694888 -1.028582 17 6 0 -0.286310 0.712289 -1.022970 18 1 0 0.159613 -1.328065 -1.808086 19 1 0 0.121105 1.362972 -1.801109 20 6 0 -1.455142 -1.148256 -0.247979 21 6 0 -1.482199 1.134181 -0.238825 22 8 0 -1.915751 -2.236217 0.059976 23 8 0 -1.966480 2.209823 0.074759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2560376 0.8585921 0.6507821 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5520380730 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009339 -0.000591 -0.003669 Ang= 1.15 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) = -0.513104852776E-01 A.U. after 15 cycles NFock= 14 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 -0.000924087 0.002940488 0.000945565 2 1 0.000072397 0.000124236 -0.000122156 3 6 -0.000098362 0.000239226 -0.000042546 4 1 -0.000014828 -0.000045673 -0.000210857 5 6 0.001332286 -0.003316958 -0.000549359 6 1 -0.000415037 0.000098042 0.000071591 7 6 -0.002218212 0.001450740 -0.000134571 8 1 0.000015572 -0.000022363 -0.000056583 9 6 0.000101232 0.000414752 0.000441410 10 1 0.000512897 0.000573161 -0.000001418 11 1 0.000003506 -0.000292235 -0.000248727 12 6 0.001683756 -0.002126685 0.000365410 13 1 -0.000085083 -0.000035692 0.000088282 14 1 0.000071408 -0.000190756 0.000141776 15 8 0.005019424 0.005930346 0.002957662 16 6 0.000025558 -0.000268391 -0.000097010 17 6 -0.000174300 0.001360879 -0.001244262 18 1 -0.000413623 -0.000195859 0.000348105 19 1 0.000030252 0.000222204 0.000008737 20 6 -0.000082740 -0.001049954 -0.000532866 21 6 -0.002963447 -0.002637648 -0.000988025 22 8 -0.000065214 -0.000641430 -0.000277530 23 8 -0.001413355 -0.002530428 -0.000862628 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930346 RMS 0.001425925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006254616 RMS 0.000732461 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 15 16 17 19 20 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 --- -0.09451 0.00119 0.00377 0.00516 0.00916 Eigenvalues --- 0.01097 0.01279 0.01507 0.01799 0.02164 Eigenvalues --- 0.02281 0.02939 0.03075 0.03156 0.03228 Eigenvalues --- 0.03548 0.03609 0.03730 0.03917 0.04012 Eigenvalues --- 0.04105 0.04380 0.04427 0.04519 0.05656 Eigenvalues --- 0.05941 0.06259 0.06779 0.07275 0.07807 Eigenvalues --- 0.08825 0.10137 0.10583 0.10811 0.11407 Eigenvalues --- 0.12331 0.13496 0.15567 0.18031 0.23349 Eigenvalues --- 0.24970 0.29524 0.30840 0.32618 0.35123 Eigenvalues --- 0.38511 0.39592 0.39790 0.39976 0.40068 Eigenvalues --- 0.40419 0.40616 0.40863 0.41151 0.41367 Eigenvalues --- 0.44827 0.44963 0.48015 0.53843 0.71222 Eigenvalues --- 0.72561 0.95297 0.96463 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60073 0.58934 -0.13986 0.13356 -0.12766 D67 R19 D85 R5 D15 1 -0.12347 -0.11944 0.11634 -0.11515 0.10983 RFO step: Lambda0=2.724025063D-07 Lambda=-3.79729764D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02014998 RMS(Int)= 0.00022086 Iteration 2 RMS(Cart)= 0.00027631 RMS(Int)= 0.00005178 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08004 -0.00006 0.00000 -0.00016 -0.00016 2.07989 R2 2.64259 -0.00068 0.00000 -0.00217 -0.00213 2.64046 R3 2.62661 0.00287 0.00000 0.00570 0.00571 2.63232 R4 2.08002 -0.00006 0.00000 -0.00008 -0.00008 2.07994 R5 2.63278 -0.00025 0.00000 -0.00075 -0.00072 2.63205 R6 2.08324 0.00009 0.00000 -0.00014 -0.00014 2.08309 R7 2.81620 0.00066 0.00000 0.00031 0.00032 2.81651 R8 4.08876 0.00019 0.00000 0.00073 0.00073 4.08948 R9 2.08336 -0.00001 0.00000 -0.00028 -0.00028 2.08308 R10 2.81149 0.00262 0.00000 0.00682 0.00682 2.81831 R11 4.08658 0.00045 0.00000 -0.00064 -0.00066 4.08592 R12 2.12028 -0.00009 0.00000 0.00068 0.00068 2.12096 R13 2.12890 -0.00009 0.00000 -0.00069 -0.00069 2.12822 R14 2.87913 -0.00023 0.00000 -0.00178 -0.00177 2.87735 R15 2.12803 0.00006 0.00000 -0.00012 -0.00012 2.12791 R16 2.12187 0.00000 0.00000 -0.00062 -0.00062 2.12125 R17 2.65581 0.00205 0.00000 0.00869 0.00871 2.66451 R18 2.67789 -0.00625 0.00000 -0.01950 -0.01948 2.65841 R19 2.65934 0.00008 0.00000 0.00221 0.00214 2.66149 R20 2.06539 -0.00005 0.00000 -0.00002 -0.00002 2.06536 R21 2.81275 -0.00001 0.00000 0.00160 0.00159 2.81435 R22 2.06567 0.00006 0.00000 -0.00026 -0.00026 2.06541 R23 2.81755 -0.00134 0.00000 -0.00266 -0.00266 2.81489 R24 2.30721 0.00048 0.00000 -0.00077 -0.00077 2.30644 R25 2.30660 -0.00261 0.00000 -0.00026 -0.00026 2.30635 A1 2.10053 -0.00013 0.00000 -0.00049 -0.00046 2.10007 A2 2.10984 0.00006 0.00000 -0.00258 -0.00254 2.10730 A3 2.06088 0.00004 0.00000 0.00249 0.00241 2.06329 A4 2.09961 -0.00006 0.00000 0.00016 0.00019 2.09980 A5 2.06540 0.00002 0.00000 -0.00141 -0.00148 2.06392 A6 2.10585 0.00003 0.00000 0.00098 0.00101 2.10686 A7 2.09949 -0.00006 0.00000 -0.00490 -0.00486 2.09463 A8 2.08828 -0.00021 0.00000 0.00314 0.00304 2.09132 A9 1.69455 -0.00033 0.00000 -0.00594 -0.00593 1.68861 A10 2.02720 0.00032 0.00000 0.00278 0.00284 2.03004 A11 1.70402 0.00003 0.00000 0.00589 0.00590 1.70992 A12 1.65868 0.00019 0.00000 -0.00224 -0.00226 1.65642 A13 2.09246 -0.00029 0.00000 0.00247 0.00248 2.09493 A14 2.09644 0.00032 0.00000 -0.00211 -0.00219 2.09424 A15 1.68602 0.00019 0.00000 0.00084 0.00085 1.68687 A16 2.02927 -0.00003 0.00000 -0.00202 -0.00196 2.02731 A17 1.71433 -0.00002 0.00000 -0.00159 -0.00156 1.71277 A18 1.64905 -0.00017 0.00000 0.00506 0.00500 1.65406 A19 1.92100 0.00033 0.00000 0.00143 0.00151 1.92251 A20 1.87354 -0.00011 0.00000 0.00013 0.00019 1.87373 A21 1.97927 0.00012 0.00000 0.00345 0.00318 1.98244 A22 1.85874 0.00003 0.00000 -0.00047 -0.00050 1.85824 A23 1.92701 -0.00047 0.00000 -0.00903 -0.00893 1.91808 A24 1.89946 0.00011 0.00000 0.00460 0.00466 1.90412 A25 1.98393 -0.00027 0.00000 -0.00163 -0.00190 1.98203 A26 1.87780 0.00001 0.00000 -0.00180 -0.00172 1.87609 A27 1.91974 0.00031 0.00000 0.00075 0.00083 1.92058 A28 1.90265 0.00012 0.00000 0.00208 0.00215 1.90480 A29 1.91894 -0.00011 0.00000 -0.00070 -0.00061 1.91833 A30 1.85587 -0.00005 0.00000 0.00151 0.00147 1.85734 A31 1.88397 0.00029 0.00000 0.00063 0.00060 1.88457 A32 1.88195 0.00011 0.00000 -0.00346 -0.00361 1.87834 A33 1.55554 -0.00041 0.00000 -0.00944 -0.00938 1.54616 A34 1.72727 0.00059 0.00000 0.01708 0.01718 1.74444 A35 2.19720 0.00041 0.00000 0.00320 0.00316 2.20036 A36 1.86943 -0.00077 0.00000 -0.00184 -0.00184 1.86759 A37 2.10753 0.00029 0.00000 -0.00246 -0.00243 2.10510 A38 1.87282 0.00000 0.00000 0.00429 0.00413 1.87694 A39 1.54119 0.00006 0.00000 0.00428 0.00432 1.54551 A40 1.76530 -0.00005 0.00000 -0.01297 -0.01291 1.75238 A41 2.20001 0.00012 0.00000 0.00234 0.00230 2.20232 A42 1.86856 -0.00022 0.00000 -0.00176 -0.00173 1.86682 A43 2.10006 0.00010 0.00000 0.00108 0.00110 2.10115 A44 1.90518 -0.00091 0.00000 -0.00318 -0.00323 1.90195 A45 2.02666 0.00096 0.00000 0.00229 0.00232 2.02897 A46 2.35134 -0.00005 0.00000 0.00089 0.00092 2.35225 A47 1.89757 0.00161 0.00000 0.00631 0.00627 1.90385 A48 2.03561 -0.00252 0.00000 -0.00875 -0.00873 2.02688 A49 2.34999 0.00092 0.00000 0.00244 0.00246 2.35244 D1 0.01130 0.00004 0.00000 -0.00775 -0.00775 0.00355 D2 -2.96330 0.00008 0.00000 -0.00603 -0.00601 -2.96931 D3 2.98894 -0.00015 0.00000 -0.01197 -0.01198 2.97697 D4 0.01434 -0.00011 0.00000 -0.01024 -0.01024 0.00411 D5 0.02554 0.00008 0.00000 -0.00589 -0.00589 0.01965 D6 -2.71291 -0.00013 0.00000 -0.00941 -0.00943 -2.72233 D7 1.82604 -0.00011 0.00000 -0.00392 -0.00388 1.82215 D8 -2.95119 0.00029 0.00000 -0.00186 -0.00185 -2.95304 D9 0.59355 0.00008 0.00000 -0.00537 -0.00539 0.58816 D10 -1.15070 0.00010 0.00000 0.00011 0.00016 -1.15054 D11 2.95198 0.00005 0.00000 0.00270 0.00270 2.95468 D12 -0.58315 0.00005 0.00000 -0.00258 -0.00255 -0.58570 D13 1.14643 0.00003 0.00000 0.00343 0.00337 1.14980 D14 -0.02199 0.00010 0.00000 0.00452 0.00453 -0.01747 D15 2.72606 0.00009 0.00000 -0.00076 -0.00072 2.72533 D16 -1.82755 0.00007 0.00000 0.00524 0.00520 -1.82235 D17 -2.77613 0.00051 0.00000 0.04244 0.04249 -2.73364 D18 1.49085 0.00035 0.00000 0.04218 0.04218 1.53304 D19 -0.60777 0.00022 0.00000 0.03421 0.03424 -0.57352 D20 0.75242 0.00038 0.00000 0.04080 0.04082 0.79325 D21 -1.26378 0.00023 0.00000 0.04054 0.04052 -1.22326 D22 2.92079 0.00010 0.00000 0.03257 0.03258 2.95336 D23 -1.01138 0.00020 0.00000 0.03480 0.03480 -0.97658 D24 -3.02758 0.00004 0.00000 0.03453 0.03450 -2.99309 D25 1.15698 -0.00009 0.00000 0.02657 0.02656 1.18354 D26 0.97289 -0.00022 0.00000 0.02201 0.02199 0.99489 D27 -3.08221 0.00008 0.00000 0.02093 0.02094 -3.06127 D28 -0.97004 0.00034 0.00000 0.01810 0.01808 -0.95196 D29 3.10171 -0.00036 0.00000 0.01690 0.01690 3.11861 D30 -0.95339 -0.00005 0.00000 0.01582 0.01585 -0.93754 D31 1.15877 0.00021 0.00000 0.01299 0.01299 1.17176 D32 -1.13472 0.00001 0.00000 0.02029 0.02035 -1.11437 D33 1.09336 0.00031 0.00000 0.01921 0.01930 1.11267 D34 -3.07766 0.00058 0.00000 0.01638 0.01644 -3.06122 D35 0.51781 0.00020 0.00000 0.03143 0.03141 0.54922 D36 -1.59066 0.00020 0.00000 0.03110 0.03109 -1.55957 D37 2.67802 0.00010 0.00000 0.02991 0.02986 2.70788 D38 -3.00359 0.00013 0.00000 0.02732 0.02733 -2.97626 D39 1.17112 0.00014 0.00000 0.02698 0.02701 1.19813 D40 -0.84338 0.00003 0.00000 0.02579 0.02578 -0.81760 D41 -1.23276 0.00002 0.00000 0.02779 0.02781 -1.20495 D42 2.94196 0.00003 0.00000 0.02745 0.02749 2.96944 D43 0.92745 -0.00008 0.00000 0.02626 0.02626 0.95371 D44 -1.03352 -0.00018 0.00000 0.02041 0.02042 -1.01311 D45 3.02601 -0.00033 0.00000 0.01547 0.01548 3.04150 D46 0.92120 -0.00044 0.00000 0.01452 0.01452 0.93573 D47 3.12781 0.00007 0.00000 0.01801 0.01800 -3.13738 D48 0.90416 -0.00007 0.00000 0.01307 0.01306 0.91723 D49 -1.20065 -0.00019 0.00000 0.01213 0.01210 -1.18854 D50 1.07915 0.00014 0.00000 0.01931 0.01924 1.09839 D51 -1.14450 0.00000 0.00000 0.01437 0.01431 -1.13020 D52 3.03387 -0.00012 0.00000 0.01343 0.01335 3.04722 D53 0.05921 0.00003 0.00000 -0.04280 -0.04280 0.01642 D54 2.15368 -0.00004 0.00000 -0.04468 -0.04470 2.10898 D55 -2.10143 -0.00010 0.00000 -0.04206 -0.04203 -2.14347 D56 2.22431 0.00019 0.00000 -0.04535 -0.04536 2.17895 D57 -1.96441 0.00011 0.00000 -0.04722 -0.04726 -2.01167 D58 0.06366 0.00006 0.00000 -0.04460 -0.04460 0.01906 D59 -2.02464 0.00002 0.00000 -0.04833 -0.04831 -2.07295 D60 0.06983 -0.00005 0.00000 -0.05021 -0.05022 0.01962 D61 2.09790 -0.00011 0.00000 -0.04759 -0.04755 2.05035 D62 -0.01121 0.00030 0.00000 0.01220 0.01218 0.00097 D63 3.13534 0.00017 0.00000 0.01202 0.01201 -3.13584 D64 0.01040 -0.00017 0.00000 -0.00974 -0.00973 0.00067 D65 -3.13668 -0.00023 0.00000 -0.00996 -0.00993 3.13657 D66 0.03750 -0.00034 0.00000 -0.02682 -0.02683 0.01067 D67 1.79786 -0.00021 0.00000 -0.01668 -0.01673 1.78113 D68 -1.84573 -0.00019 0.00000 -0.01323 -0.01324 -1.85897 D69 -1.74787 -0.00008 0.00000 -0.01305 -0.01300 -1.76087 D70 0.01249 0.00005 0.00000 -0.00291 -0.00290 0.00959 D71 2.65209 0.00007 0.00000 0.00055 0.00059 2.65268 D72 1.88197 0.00005 0.00000 -0.00975 -0.00972 1.87225 D73 -2.64085 0.00018 0.00000 0.00039 0.00038 -2.64047 D74 -0.00125 0.00020 0.00000 0.00384 0.00387 0.00261 D75 1.96063 -0.00020 0.00000 -0.00764 -0.00770 1.95293 D76 -1.18723 -0.00003 0.00000 -0.00741 -0.00748 -1.19471 D77 0.00775 -0.00033 0.00000 -0.01009 -0.01005 -0.00230 D78 -3.14011 -0.00016 0.00000 -0.00986 -0.00983 3.13324 D79 -2.67580 -0.00027 0.00000 -0.00889 -0.00886 -2.68466 D80 0.45953 -0.00010 0.00000 -0.00866 -0.00864 0.45089 D81 -1.96353 0.00006 0.00000 0.00467 0.00475 -1.95878 D82 1.18496 0.00015 0.00000 0.00499 0.00505 1.19001 D83 -0.00556 -0.00003 0.00000 0.00344 0.00344 -0.00212 D84 -3.14026 0.00006 0.00000 0.00376 0.00374 -3.13652 D85 2.66850 0.00000 0.00000 0.00716 0.00717 2.67567 D86 -0.46620 0.00009 0.00000 0.00748 0.00747 -0.45873 Item Value Threshold Converged? Maximum Force 0.006255 0.000450 NO RMS Force 0.000732 0.000300 NO Maximum Displacement 0.080228 0.001800 NO RMS Displacement 0.020137 0.001200 NO Predicted change in Energy=-1.989687D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658098 1.539000 0.042243 2 1 0 -2.754520 1.559331 -0.051714 3 6 0 -0.950046 2.715993 0.298607 4 1 0 -1.483830 3.671871 0.411841 5 6 0 -0.936054 0.395269 -0.290747 6 1 0 -1.460524 -0.496767 -0.670644 7 6 0 0.439097 2.683947 0.202648 8 1 0 1.015325 3.623442 0.223190 9 6 0 0.407333 0.165004 0.312314 10 1 0 1.011851 -0.519569 -0.340080 11 1 0 0.249812 -0.378550 1.286004 12 6 0 1.183952 1.447516 0.577690 13 1 0 1.420577 1.515122 1.676508 14 1 0 2.169987 1.415107 0.042221 15 8 0 -1.492081 2.903575 -2.979636 16 6 0 -0.169014 1.119791 -2.180160 17 6 0 0.534615 2.312914 -1.925313 18 1 0 0.273868 0.134676 -2.347281 19 1 0 1.620607 2.421791 -1.867470 20 6 0 -1.445108 1.500624 -2.846889 21 6 0 -0.308888 3.431431 -2.431526 22 8 0 -2.404060 0.884640 -3.283504 23 8 0 -0.191756 4.645521 -2.473983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100628 0.000000 3 C 1.397273 2.171800 0.000000 4 H 2.171662 2.508458 1.100659 0.000000 5 C 1.392964 2.172325 2.394429 3.395558 0.000000 6 H 2.166008 2.506999 3.394387 4.306956 1.102325 7 C 2.394757 3.395386 1.392823 2.171959 2.715239 8 H 3.394825 4.306722 2.166065 2.506734 3.806982 9 C 2.495357 3.474763 2.889673 3.985539 1.490434 10 H 3.393008 4.311673 3.837424 4.935786 2.152602 11 H 2.977257 3.817183 3.462775 4.491724 2.119250 12 C 2.893496 3.990014 2.498173 3.477402 2.521078 13 H 3.485633 4.518865 2.993420 3.832302 3.267702 14 H 3.830089 4.927513 3.390080 4.310450 3.286096 15 O 3.319846 3.460270 3.328042 3.477422 3.718990 16 C 2.707800 3.377620 3.049943 3.867858 2.164061 17 C 3.046015 3.859620 2.704165 3.373896 2.917539 18 H 3.378527 4.058375 3.893827 4.818092 2.400240 19 H 3.895668 4.814825 3.374419 4.049135 3.623446 20 C 2.897226 3.087233 3.408277 3.916010 2.831043 21 C 3.394289 3.892220 2.894229 3.085942 3.767566 22 O 3.470625 3.320015 4.277795 4.719222 3.369142 23 O 4.258172 4.686119 3.461985 3.308388 4.835819 6 7 8 9 10 6 H 0.000000 7 C 3.806329 0.000000 8 H 4.889263 1.102321 0.000000 9 C 2.212021 2.521529 3.512604 0.000000 10 H 2.494480 3.299259 4.181127 1.122364 0.000000 11 H 2.601480 3.253978 4.210881 1.126205 1.801317 12 C 3.511671 1.491384 2.211053 1.522629 2.177463 13 H 4.225822 2.121725 2.592562 2.170371 2.893726 14 H 4.164619 2.152131 2.498546 2.177764 2.287008 15 O 4.110324 3.728890 4.130785 4.684493 4.995482 16 C 2.561229 2.914474 3.667017 2.730607 2.732733 17 C 3.667299 2.162177 2.562153 3.104302 3.280804 18 H 2.493581 3.609463 4.396427 2.663114 2.236405 19 H 4.409506 2.397932 2.486199 3.364012 3.369733 20 C 2.953955 3.774938 4.470511 3.898202 4.049928 21 C 4.456200 2.838501 2.972865 4.325642 4.661427 22 O 3.102512 4.845029 5.611607 4.620792 4.722710 23 O 5.595082 3.377885 3.126729 5.310122 5.716675 11 12 13 14 15 11 H 0.000000 12 C 2.169987 0.000000 13 H 2.260349 1.126039 0.000000 14 H 2.907107 1.122516 1.800697 0.000000 15 O 5.657051 4.683570 5.664897 4.975731 0.000000 16 C 3.799307 3.089280 4.190104 3.239924 2.360415 17 C 4.199720 2.726825 3.794011 2.711400 2.359655 18 H 3.669433 3.332755 4.405843 3.308246 3.344436 19 H 4.434568 2.668086 3.663583 2.227588 3.340338 20 C 4.846118 4.317698 5.354763 4.628518 1.410000 21 C 5.352395 3.901265 4.851726 4.041016 1.406770 22 O 5.433148 5.300894 6.295005 5.680119 2.236100 23 O 6.290769 4.629527 5.442941 4.727017 2.231794 16 17 18 19 20 16 C 0.000000 17 C 1.408398 0.000000 18 H 1.092943 2.234003 0.000000 19 H 2.235112 1.092968 2.697188 0.000000 20 C 1.489288 2.329897 2.251733 3.347599 0.000000 21 C 2.329471 1.489574 3.348925 2.249552 2.278495 22 O 2.503617 3.538426 2.934325 4.534968 1.220516 23 O 3.538026 2.503939 4.536583 2.932148 3.405925 21 22 23 21 C 0.000000 22 O 3.406135 0.000000 23 O 1.220466 4.437774 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 0.844523 -0.686876 1.440475 2 1 0 0.343727 -1.234720 2.253157 3 6 0 0.851385 0.710350 1.431147 4 1 0 0.358829 1.273648 2.238324 5 6 0 1.300749 -1.355337 0.306735 6 1 0 1.145437 -2.442151 0.207573 7 6 0 1.309207 1.359819 0.287231 8 1 0 1.165411 2.446964 0.175202 9 6 0 2.403832 -0.768732 -0.505974 10 1 0 2.364358 -1.165572 -1.555097 11 1 0 3.374994 -1.129604 -0.064439 12 6 0 2.401586 0.753744 -0.527389 13 1 0 3.379660 1.130163 -0.115509 14 1 0 2.340888 1.121102 -1.586353 15 8 0 -2.161578 -0.001165 0.209812 16 6 0 -0.276334 -0.704127 -1.024390 17 6 0 -0.278909 0.704268 -1.025458 18 1 0 0.148741 -1.347456 -1.798963 19 1 0 0.135769 1.349696 -1.803947 20 6 0 -1.467744 -1.141266 -0.245012 21 6 0 -1.470377 1.137227 -0.243295 22 8 0 -1.945761 -2.221833 0.060818 23 8 0 -1.950827 2.215937 0.065074 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2583714 0.8570856 0.6503925 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5577927102 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.001938 0.000372 0.002105 Ang= -0.33 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) = -0.514877641564E-01 A.U. after 14 cycles NFock= 13 Conv=0.73D-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 -0.000044276 -0.000191865 -0.000037531 2 1 0.000001190 0.000004476 0.000008373 3 6 0.000017877 0.000146157 0.000038236 4 1 0.000002425 0.000017134 -0.000034743 5 6 -0.000053737 0.000181318 -0.000009973 6 1 0.000006082 0.000004338 0.000029974 7 6 0.000345798 -0.000575992 0.000192106 8 1 -0.000088062 0.000056930 -0.000057416 9 6 -0.000031423 -0.000167418 0.000006007 10 1 -0.000080594 -0.000044936 -0.000051292 11 1 0.000092375 -0.000035914 0.000002719 12 6 -0.000215654 0.000604859 -0.000149070 13 1 -0.000095441 -0.000024906 -0.000010576 14 1 0.000017771 0.000052105 0.000042025 15 8 -0.001568066 -0.001541335 -0.000355978 16 6 0.000094848 0.000088205 -0.000127766 17 6 0.000117873 0.000062275 -0.000221663 18 1 -0.000156369 -0.000007415 -0.000033571 19 1 0.000021072 -0.000075685 0.000132836 20 6 0.000017070 0.000170553 0.000252098 21 6 0.000916395 0.000368390 0.000567255 22 8 0.000197184 0.000225060 -0.000147683 23 8 0.000485665 0.000683665 -0.000034368 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568066 RMS 0.000349332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001652458 RMS 0.000178948 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 11 13 14 16 17 19 20 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09383 -0.00093 0.00346 0.00787 0.00936 Eigenvalues --- 0.01087 0.01230 0.01454 0.01776 0.02169 Eigenvalues --- 0.02289 0.02939 0.03072 0.03149 0.03247 Eigenvalues --- 0.03543 0.03603 0.03724 0.03884 0.04020 Eigenvalues --- 0.04097 0.04385 0.04462 0.04510 0.05651 Eigenvalues --- 0.05919 0.06253 0.06769 0.07236 0.07785 Eigenvalues --- 0.08826 0.10130 0.10596 0.10801 0.11368 Eigenvalues --- 0.12334 0.13509 0.15570 0.18084 0.23374 Eigenvalues --- 0.25763 0.29632 0.30889 0.32663 0.35216 Eigenvalues --- 0.38513 0.39606 0.39790 0.39979 0.40068 Eigenvalues --- 0.40422 0.40622 0.40866 0.41150 0.41380 Eigenvalues --- 0.44841 0.44994 0.48051 0.53897 0.71181 Eigenvalues --- 0.72537 0.95404 0.96505 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60339 0.58755 -0.13873 0.13371 -0.12752 D67 R19 R5 D85 D15 1 -0.12277 -0.12004 -0.11568 0.11567 0.10827 RFO step: Lambda0=2.750508751D-08 Lambda=-9.71282427D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05981227 RMS(Int)= 0.00253866 Iteration 2 RMS(Cart)= 0.00304519 RMS(Int)= 0.00059253 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00059252 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07989 0.00000 0.00000 0.00019 0.00019 2.08008 R2 2.64046 0.00013 0.00000 0.00051 0.00046 2.64092 R3 2.63232 -0.00008 0.00000 0.00049 0.00044 2.63276 R4 2.07994 0.00001 0.00000 -0.00051 -0.00051 2.07943 R5 2.63205 0.00004 0.00000 0.00191 0.00192 2.63397 R6 2.08309 -0.00002 0.00000 0.00073 0.00073 2.08382 R7 2.81651 -0.00003 0.00000 0.00126 0.00126 2.81777 R8 4.08948 -0.00002 0.00000 -0.00906 -0.00920 4.08028 R9 2.08308 0.00000 0.00000 0.00030 0.00030 2.08338 R10 2.81831 -0.00054 0.00000 -0.01410 -0.01392 2.80438 R11 4.08592 -0.00001 0.00000 0.00443 0.00448 4.09040 R12 2.12096 0.00001 0.00000 0.00240 0.00240 2.12336 R13 2.12822 0.00001 0.00000 -0.00249 -0.00249 2.12573 R14 2.87735 0.00016 0.00000 0.00406 0.00425 2.88160 R15 2.12791 -0.00003 0.00000 0.00122 0.00122 2.12913 R16 2.12125 -0.00001 0.00000 -0.00123 -0.00123 2.12002 R17 2.66451 -0.00060 0.00000 -0.01585 -0.01557 2.64894 R18 2.65841 0.00165 0.00000 0.03332 0.03361 2.69202 R19 2.66149 0.00012 0.00000 0.00124 0.00074 2.66222 R20 2.06536 -0.00005 0.00000 0.00022 0.00022 2.06558 R21 2.81435 -0.00012 0.00000 -0.00312 -0.00323 2.81112 R22 2.06541 0.00002 0.00000 -0.00002 -0.00002 2.06539 R23 2.81489 0.00002 0.00000 -0.00272 -0.00281 2.81208 R24 2.30644 -0.00022 0.00000 0.00054 0.00054 2.30698 R25 2.30635 0.00073 0.00000 0.00155 0.00155 2.30790 A1 2.10007 0.00001 0.00000 -0.00026 0.00019 2.10025 A2 2.10730 0.00002 0.00000 -0.00317 -0.00280 2.10450 A3 2.06329 -0.00003 0.00000 0.00422 0.00341 2.06670 A4 2.09980 0.00002 0.00000 0.00345 0.00385 2.10364 A5 2.06392 -0.00002 0.00000 -0.00490 -0.00568 2.05824 A6 2.10686 0.00000 0.00000 0.00263 0.00301 2.10987 A7 2.09463 -0.00001 0.00000 -0.01320 -0.01324 2.08139 A8 2.09132 0.00002 0.00000 0.01730 0.01628 2.10760 A9 1.68861 0.00002 0.00000 0.00206 0.00272 1.69133 A10 2.03004 -0.00001 0.00000 -0.00271 -0.00157 2.02847 A11 1.70992 0.00001 0.00000 0.02345 0.02366 1.73358 A12 1.65642 -0.00003 0.00000 -0.02898 -0.02972 1.62670 A13 2.09493 -0.00005 0.00000 -0.00349 -0.00349 2.09145 A14 2.09424 0.00004 0.00000 -0.00848 -0.00940 2.08485 A15 1.68687 -0.00001 0.00000 -0.00513 -0.00460 1.68227 A16 2.02731 0.00002 0.00000 0.01170 0.01265 2.03997 A17 1.71277 -0.00002 0.00000 -0.01326 -0.01329 1.69949 A18 1.65406 0.00001 0.00000 0.01946 0.01877 1.67283 A19 1.92251 -0.00004 0.00000 -0.01110 -0.01004 1.91248 A20 1.87373 0.00008 0.00000 0.01757 0.01864 1.89237 A21 1.98244 -0.00010 0.00000 -0.00208 -0.00572 1.97673 A22 1.85824 -0.00003 0.00000 -0.00505 -0.00552 1.85273 A23 1.91808 0.00011 0.00000 -0.00362 -0.00276 1.91531 A24 1.90412 -0.00001 0.00000 0.00474 0.00586 1.90998 A25 1.98203 0.00012 0.00000 0.00372 0.00026 1.98229 A26 1.87609 -0.00001 0.00000 -0.00691 -0.00593 1.87015 A27 1.92058 -0.00009 0.00000 0.00308 0.00419 1.92477 A28 1.90480 -0.00008 0.00000 -0.00552 -0.00454 1.90026 A29 1.91833 0.00002 0.00000 0.00009 0.00113 1.91946 A30 1.85734 0.00003 0.00000 0.00543 0.00493 1.86227 A31 1.88457 -0.00006 0.00000 -0.00109 -0.00098 1.88359 A32 1.87834 0.00000 0.00000 -0.01034 -0.01105 1.86729 A33 1.54616 0.00005 0.00000 0.00951 0.00980 1.55596 A34 1.74444 -0.00014 0.00000 0.01825 0.01874 1.76318 A35 2.20036 -0.00002 0.00000 0.00124 0.00090 2.20126 A36 1.86759 0.00018 0.00000 0.00140 0.00165 1.86924 A37 2.10510 -0.00013 0.00000 -0.01151 -0.01157 2.09353 A38 1.87694 -0.00003 0.00000 0.01070 0.01015 1.88710 A39 1.54551 0.00004 0.00000 0.00138 0.00165 1.54715 A40 1.75238 -0.00006 0.00000 -0.02861 -0.02817 1.72422 A41 2.20232 -0.00005 0.00000 -0.00651 -0.00690 2.19541 A42 1.86682 0.00007 0.00000 0.00337 0.00361 1.87043 A43 2.10115 0.00000 0.00000 0.01062 0.01067 2.11182 A44 1.90195 0.00021 0.00000 0.00557 0.00525 1.90720 A45 2.02897 -0.00028 0.00000 -0.00551 -0.00538 2.02360 A46 2.35225 0.00007 0.00000 -0.00011 0.00002 2.35227 A47 1.90385 -0.00039 0.00000 -0.00926 -0.00954 1.89430 A48 2.02688 0.00062 0.00000 0.01238 0.01251 2.03939 A49 2.35244 -0.00023 0.00000 -0.00307 -0.00295 2.34950 D1 0.00355 -0.00002 0.00000 -0.03984 -0.03991 -0.03636 D2 -2.96931 -0.00003 0.00000 -0.04792 -0.04820 -3.01751 D3 2.97697 -0.00001 0.00000 -0.03493 -0.03482 2.94215 D4 0.00411 -0.00002 0.00000 -0.04301 -0.04310 -0.03900 D5 0.01965 -0.00002 0.00000 -0.00600 -0.00615 0.01350 D6 -2.72233 -0.00002 0.00000 -0.00937 -0.00995 -2.73228 D7 1.82215 0.00000 0.00000 0.01963 0.01995 1.84210 D8 -2.95304 -0.00003 0.00000 -0.01123 -0.01155 -2.96460 D9 0.58816 -0.00003 0.00000 -0.01460 -0.01535 0.57281 D10 -1.15054 -0.00001 0.00000 0.01440 0.01454 -1.13600 D11 2.95468 0.00000 0.00000 -0.00291 -0.00266 2.95202 D12 -0.58570 0.00002 0.00000 -0.00107 -0.00048 -0.58618 D13 1.14980 0.00004 0.00000 0.01687 0.01673 1.16653 D14 -0.01747 -0.00001 0.00000 -0.01111 -0.01106 -0.02853 D15 2.72533 0.00001 0.00000 -0.00927 -0.00888 2.71646 D16 -1.82235 0.00003 0.00000 0.00868 0.00833 -1.81402 D17 -2.73364 -0.00002 0.00000 0.13405 0.13442 -2.59922 D18 1.53304 0.00000 0.00000 0.13605 0.13597 1.66900 D19 -0.57352 0.00002 0.00000 0.11921 0.11913 -0.45439 D20 0.79325 -0.00002 0.00000 0.13336 0.13350 0.92674 D21 -1.22326 -0.00001 0.00000 0.13537 0.13504 -1.08822 D22 2.95336 0.00002 0.00000 0.11853 0.11821 3.07157 D23 -0.97658 -0.00001 0.00000 0.12246 0.12248 -0.85410 D24 -2.99309 0.00001 0.00000 0.12446 0.12402 -2.86906 D25 1.18354 0.00003 0.00000 0.10762 0.10719 1.29073 D26 0.99489 0.00004 0.00000 0.03333 0.03351 1.02839 D27 -3.06127 0.00004 0.00000 0.03608 0.03580 -3.02547 D28 -0.95196 -0.00010 0.00000 0.02755 0.02760 -0.92436 D29 3.11861 0.00004 0.00000 0.02545 0.02597 -3.13861 D30 -0.93754 0.00004 0.00000 0.02820 0.02826 -0.90928 D31 1.17176 -0.00009 0.00000 0.01967 0.02006 1.19182 D32 -1.11437 0.00002 0.00000 0.02079 0.02193 -1.09244 D33 1.11267 0.00002 0.00000 0.02354 0.02422 1.13689 D34 -3.06122 -0.00011 0.00000 0.01501 0.01602 -3.04519 D35 0.54922 -0.00001 0.00000 0.10651 0.10648 0.65571 D36 -1.55957 0.00002 0.00000 0.11594 0.11612 -1.44345 D37 2.70788 0.00003 0.00000 0.11171 0.11139 2.81928 D38 -2.97626 0.00000 0.00000 0.10515 0.10522 -2.87105 D39 1.19813 0.00003 0.00000 0.11457 0.11485 1.31298 D40 -0.81760 0.00004 0.00000 0.11034 0.11012 -0.70748 D41 -1.20495 -0.00001 0.00000 0.10242 0.10252 -1.10242 D42 2.96944 0.00001 0.00000 0.11184 0.11216 3.08160 D43 0.95371 0.00003 0.00000 0.10761 0.10743 1.06114 D44 -1.01311 -0.00002 0.00000 0.03092 0.03075 -0.98236 D45 3.04150 0.00002 0.00000 0.03509 0.03531 3.07681 D46 0.93573 0.00001 0.00000 0.02626 0.02621 0.96194 D47 -3.13738 0.00003 0.00000 0.03875 0.03829 -3.09909 D48 0.91723 0.00008 0.00000 0.04292 0.04286 0.96009 D49 -1.18854 0.00007 0.00000 0.03409 0.03376 -1.15478 D50 1.09839 0.00002 0.00000 0.02502 0.02387 1.12226 D51 -1.13020 0.00006 0.00000 0.02919 0.02844 -1.10176 D52 3.04722 0.00005 0.00000 0.02036 0.01934 3.06656 D53 0.01642 -0.00002 0.00000 -0.15330 -0.15318 -0.13677 D54 2.10898 0.00000 0.00000 -0.16353 -0.16370 1.94528 D55 -2.14347 0.00000 0.00000 -0.16011 -0.15975 -2.30322 D56 2.17895 -0.00006 0.00000 -0.17217 -0.17246 2.00649 D57 -2.01167 -0.00004 0.00000 -0.18240 -0.18297 -2.19464 D58 0.01906 -0.00004 0.00000 -0.17898 -0.17902 -0.15996 D59 -2.07295 -0.00005 0.00000 -0.17757 -0.17731 -2.25026 D60 0.01962 -0.00003 0.00000 -0.18780 -0.18782 -0.16821 D61 2.05035 -0.00003 0.00000 -0.18438 -0.18387 1.86648 D62 0.00097 0.00005 0.00000 0.00003 -0.00007 0.00090 D63 -3.13584 0.00009 0.00000 0.00913 0.00897 -3.12687 D64 0.00067 -0.00007 0.00000 0.00087 0.00095 0.00162 D65 3.13657 -0.00008 0.00000 0.00856 0.00874 -3.13787 D66 0.01067 0.00001 0.00000 -0.04184 -0.04184 -0.03118 D67 1.78113 0.00002 0.00000 -0.03441 -0.03476 1.74637 D68 -1.85897 0.00007 0.00000 -0.01544 -0.01578 -1.87475 D69 -1.76087 -0.00005 0.00000 -0.04666 -0.04630 -1.80717 D70 0.00959 -0.00004 0.00000 -0.03923 -0.03922 -0.02962 D71 2.65268 0.00001 0.00000 -0.02027 -0.02024 2.63245 D72 1.87225 -0.00008 0.00000 -0.02495 -0.02463 1.84762 D73 -2.64047 -0.00007 0.00000 -0.01752 -0.01755 -2.65802 D74 0.00261 -0.00002 0.00000 0.00145 0.00144 0.00405 D75 1.95293 -0.00002 0.00000 -0.00450 -0.00486 1.94807 D76 -1.19471 -0.00007 0.00000 -0.01601 -0.01633 -1.21103 D77 -0.00230 -0.00002 0.00000 -0.00096 -0.00089 -0.00319 D78 3.13324 -0.00007 0.00000 -0.01248 -0.01235 3.12089 D79 -2.68466 -0.00008 0.00000 0.01528 0.01528 -2.66938 D80 0.45089 -0.00013 0.00000 0.00376 0.00381 0.45471 D81 -1.95878 0.00009 0.00000 -0.00271 -0.00242 -1.96119 D82 1.19001 0.00010 0.00000 -0.01249 -0.01224 1.17777 D83 -0.00212 0.00006 0.00000 -0.00148 -0.00151 -0.00363 D84 -3.13652 0.00007 0.00000 -0.01126 -0.01134 3.13533 D85 2.67567 0.00008 0.00000 0.01046 0.01048 2.68615 D86 -0.45873 0.00009 0.00000 0.00068 0.00065 -0.45808 Item Value Threshold Converged? Maximum Force 0.001652 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.281911 0.001800 NO RMS Displacement 0.059841 0.001200 NO Predicted change in Energy=-4.235205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653845 1.539854 0.060054 2 1 0 -2.753016 1.544248 0.001656 3 6 0 -0.953698 2.729992 0.275490 4 1 0 -1.490043 3.687536 0.354854 5 6 0 -0.930946 0.396512 -0.273381 6 1 0 -1.471499 -0.503741 -0.610010 7 6 0 0.437075 2.693788 0.190472 8 1 0 1.010290 3.635412 0.175289 9 6 0 0.441417 0.177450 0.266998 10 1 0 1.050282 -0.404864 -0.476468 11 1 0 0.363480 -0.470207 1.183423 12 6 0 1.162956 1.473239 0.621355 13 1 0 1.277341 1.532418 1.740655 14 1 0 2.199128 1.464878 0.191402 15 8 0 -1.488159 2.905229 -2.973173 16 6 0 -0.199343 1.098648 -2.179651 17 6 0 0.537795 2.273035 -1.930397 18 1 0 0.215666 0.105127 -2.367953 19 1 0 1.626640 2.342669 -1.866133 20 6 0 -1.468575 1.510204 -2.837346 21 6 0 -0.275217 3.415834 -2.427813 22 8 0 -2.441277 0.917167 -3.276109 23 8 0 -0.123407 4.627252 -2.458899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 C 1.397515 2.172215 0.000000 4 H 2.174001 2.512675 1.100389 0.000000 5 C 1.393195 2.170917 2.397271 3.396780 0.000000 6 H 2.158360 2.492124 3.392530 4.300944 1.102711 7 C 2.391761 3.396141 1.393839 2.174475 2.713691 8 H 3.391498 4.308780 2.164965 2.507314 3.802654 9 C 2.507807 3.484673 2.908933 4.007364 1.491100 10 H 3.373735 4.300316 3.795880 4.887953 2.146791 11 H 3.061356 3.894502 3.577789 4.626975 2.132842 12 C 2.872954 3.965338 2.485815 3.465911 2.518793 13 H 3.378806 4.389537 2.925479 3.771391 3.197367 14 H 3.855940 4.956413 3.398219 4.310093 3.339879 15 O 3.330491 3.507383 3.296994 3.418739 3.727335 16 C 2.706755 3.387906 3.042705 3.846033 2.159191 17 C 3.050039 3.885022 2.701722 3.366796 2.902455 18 H 3.383598 4.061919 3.904501 4.812150 2.405589 19 H 3.887968 4.827784 3.375606 4.056496 3.586870 20 C 2.903469 3.116227 3.382711 3.864114 2.846624 21 C 3.407257 3.942669 2.870290 3.048420 3.766679 22 O 3.483931 3.351739 4.255947 4.665157 3.401258 23 O 4.268418 4.740684 3.430141 3.266186 4.829883 6 7 8 9 10 6 H 0.000000 7 C 3.808887 0.000000 8 H 4.889638 1.102480 0.000000 9 C 2.211879 2.517506 3.505643 0.000000 10 H 2.527249 3.228386 4.092703 1.123631 0.000000 11 H 2.566061 3.316961 4.276775 1.124886 1.797555 12 C 3.516399 1.484016 2.212979 1.524879 2.178343 13 H 4.150625 2.111373 2.635199 2.169418 2.953007 14 H 4.241606 2.148267 2.474836 2.180076 2.293868 15 O 4.147999 3.709432 4.085122 4.654326 4.861474 16 C 2.578722 2.926941 3.666623 2.691704 2.592864 17 C 3.673033 2.164547 2.552104 3.037978 3.089934 18 H 2.511496 3.646331 4.422943 2.645593 2.129411 19 H 4.390713 2.401661 2.493687 3.262388 3.132458 20 C 3.002833 3.768296 4.442663 3.880883 3.947894 21 C 4.483143 2.807869 2.911509 4.273488 4.490259 22 O 3.172938 4.843395 5.586978 4.627171 4.666555 23 O 5.618081 3.327400 3.034462 5.248836 5.534417 11 12 13 14 15 11 H 0.000000 12 C 2.175330 0.000000 13 H 2.270717 1.126685 0.000000 14 H 2.845745 1.121865 1.804006 0.000000 15 O 5.665635 4.690377 5.634960 5.068059 0.000000 16 C 3.753444 3.137166 4.211597 3.392444 2.356790 17 C 4.153509 2.746259 3.817338 2.813392 2.364644 18 H 3.600712 3.421265 4.477162 3.511886 3.333149 19 H 4.336777 2.675539 3.713144 2.309049 3.353205 20 C 4.842006 4.346140 5.338412 4.756828 1.401759 21 C 5.343245 3.890944 4.830510 4.097426 1.424557 22 O 5.447833 5.337597 6.274916 5.818675 2.225443 23 O 6.283920 4.592439 5.401514 4.734857 2.256632 16 17 18 19 20 16 C 0.000000 17 C 1.408788 0.000000 18 H 1.093058 2.234961 0.000000 19 H 2.231613 1.092960 2.692446 0.000000 20 C 1.487579 2.330234 2.243042 3.349121 0.000000 21 C 2.331672 1.488087 3.347437 2.254823 2.285443 22 O 2.502284 3.538954 2.922927 4.535200 1.220801 23 O 3.540451 2.501767 4.535731 2.938257 3.415947 21 22 23 21 C 0.000000 22 O 3.413907 0.000000 23 O 1.221288 4.450291 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 0.847535 -0.716324 1.437286 2 1 0 0.373296 -1.276157 2.257829 3 6 0 0.834164 0.681126 1.436146 4 1 0 0.320934 1.235877 2.235960 5 6 0 1.292488 -1.375945 0.293647 6 1 0 1.153107 -2.466768 0.212096 7 6 0 1.313216 1.337648 0.303770 8 1 0 1.154775 2.422823 0.190846 9 6 0 2.358815 -0.782121 -0.562914 10 1 0 2.198335 -1.090019 -1.631554 11 1 0 3.347599 -1.221754 -0.255675 12 6 0 2.428759 0.738315 -0.469969 13 1 0 3.386130 1.028163 0.048536 14 1 0 2.471739 1.183624 -1.498771 15 8 0 -2.157687 0.032141 0.212292 16 6 0 -0.293591 -0.721549 -1.017163 17 6 0 -0.258281 0.686686 -1.034853 18 1 0 0.095750 -1.385691 -1.793117 19 1 0 0.188057 1.305060 -1.817770 20 6 0 -1.493266 -1.119187 -0.232589 21 6 0 -1.432787 1.165331 -0.256498 22 8 0 -2.004292 -2.183866 0.076708 23 8 0 -1.872025 2.264345 0.044806 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546940 0.8617791 0.6525675 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.7702291068 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.002189 0.000156 0.009017 Ang= -1.06 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) = -0.507676168355E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104066 0.000517950 0.000553465 2 1 0.000046382 0.000154763 -0.000485196 3 6 0.000060052 -0.001118146 0.000529611 4 1 -0.000055140 -0.000097826 0.000082359 5 6 -0.000420878 -0.000395734 0.000620813 6 1 0.000836806 -0.000195030 -0.000787437 7 6 -0.003143192 0.004360452 -0.002219949 8 1 0.000297719 -0.000105592 0.000519297 9 6 0.000771219 0.001025099 -0.000465028 10 1 0.000433160 -0.000508209 0.000970178 11 1 -0.000666594 0.000809853 0.000443308 12 6 0.001801125 -0.004505119 0.001305713 13 1 0.000608720 -0.000113292 0.000066183 14 1 0.000065348 -0.000319621 -0.000203904 15 8 0.009881837 0.011017540 0.004236423 16 6 0.000476080 -0.000399652 -0.000335949 17 6 -0.000233486 -0.000226474 -0.000108006 18 1 0.000087031 -0.000268709 0.000194302 19 1 -0.000133796 0.000412105 0.000004402 20 6 -0.000571425 -0.001132504 -0.000671800 21 6 -0.006516103 -0.002209116 -0.002630147 22 8 -0.001031793 -0.001830443 -0.000117404 23 8 -0.002697138 -0.004872296 -0.001501232 ------------------------------------------------------------------- Cartesian Forces: Max 0.011017540 RMS 0.002410472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011181832 RMS 0.001257958 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 18 21 23 27 28 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 --- -0.09346 0.00073 0.00133 0.00765 0.00780 Eigenvalues --- 0.01063 0.01167 0.01441 0.01836 0.02172 Eigenvalues --- 0.02313 0.02949 0.03054 0.03158 0.03321 Eigenvalues --- 0.03565 0.03617 0.03728 0.03859 0.04023 Eigenvalues --- 0.04102 0.04406 0.04498 0.04530 0.05643 Eigenvalues --- 0.05928 0.06257 0.06787 0.07244 0.07780 Eigenvalues --- 0.08837 0.10148 0.10639 0.10819 0.11378 Eigenvalues --- 0.12371 0.13565 0.15585 0.18190 0.23408 Eigenvalues --- 0.27174 0.29911 0.31040 0.32922 0.35373 Eigenvalues --- 0.38561 0.39621 0.39794 0.39988 0.40069 Eigenvalues --- 0.40423 0.40632 0.40867 0.41151 0.41409 Eigenvalues --- 0.44850 0.45057 0.48091 0.53979 0.71131 Eigenvalues --- 0.72494 0.95693 0.96582 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60379 0.58669 -0.13710 0.13314 -0.12721 R19 D67 R5 D85 D15 1 -0.12011 -0.12002 -0.11631 0.11597 0.10709 RFO step: Lambda0=9.475071187D-08 Lambda=-1.20119104D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02868865 RMS(Int)= 0.00064081 Iteration 2 RMS(Cart)= 0.00074510 RMS(Int)= 0.00014544 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00014544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 -0.00002 0.00000 -0.00013 -0.00013 2.07995 R2 2.64092 -0.00086 0.00000 -0.00053 -0.00060 2.64032 R3 2.63276 0.00014 0.00000 0.00017 0.00013 2.63289 R4 2.07943 -0.00005 0.00000 0.00032 0.00032 2.07975 R5 2.63397 -0.00046 0.00000 -0.00122 -0.00124 2.63274 R6 2.08382 -0.00001 0.00000 -0.00052 -0.00052 2.08331 R7 2.81777 0.00073 0.00000 -0.00027 -0.00028 2.81749 R8 4.08028 0.00043 0.00000 0.00364 0.00359 4.08387 R9 2.08338 0.00006 0.00000 -0.00051 -0.00051 2.08287 R10 2.80438 0.00466 0.00000 0.01316 0.01323 2.81762 R11 4.09040 0.00040 0.00000 -0.00243 -0.00239 4.08801 R12 2.12336 -0.00014 0.00000 -0.00163 -0.00163 2.12172 R13 2.12573 -0.00006 0.00000 0.00163 0.00163 2.12735 R14 2.88160 -0.00112 0.00000 -0.00404 -0.00397 2.87764 R15 2.12913 0.00012 0.00000 -0.00065 -0.00065 2.12848 R16 2.12002 0.00014 0.00000 0.00035 0.00035 2.12036 R17 2.64894 0.00456 0.00000 0.01466 0.01472 2.66367 R18 2.69202 -0.01118 0.00000 -0.03123 -0.03116 2.66086 R19 2.66222 -0.00077 0.00000 -0.00007 -0.00017 2.66206 R20 2.06558 0.00024 0.00000 -0.00015 -0.00015 2.06543 R21 2.81112 0.00102 0.00000 0.00380 0.00377 2.81489 R22 2.06539 -0.00011 0.00000 -0.00025 -0.00025 2.06514 R23 2.81208 -0.00017 0.00000 0.00117 0.00115 2.81323 R24 2.30698 0.00175 0.00000 -0.00053 -0.00053 2.30645 R25 2.30790 -0.00513 0.00000 -0.00137 -0.00137 2.30653 A1 2.10025 -0.00026 0.00000 -0.00066 -0.00054 2.09971 A2 2.10450 -0.00011 0.00000 0.00140 0.00149 2.10598 A3 2.06670 0.00034 0.00000 -0.00153 -0.00175 2.06495 A4 2.10364 -0.00017 0.00000 -0.00301 -0.00291 2.10073 A5 2.05824 0.00016 0.00000 0.00364 0.00344 2.06168 A6 2.10987 -0.00003 0.00000 -0.00160 -0.00151 2.10836 A7 2.08139 0.00020 0.00000 0.01018 0.01010 2.09149 A8 2.10760 -0.00005 0.00000 -0.00866 -0.00890 2.09870 A9 1.69133 -0.00049 0.00000 -0.00327 -0.00306 1.68827 A10 2.02847 -0.00015 0.00000 -0.00174 -0.00140 2.02706 A11 1.73358 -0.00027 0.00000 -0.01699 -0.01691 1.71667 A12 1.62670 0.00077 0.00000 0.02032 0.02011 1.64681 A13 2.09145 0.00029 0.00000 0.00561 0.00557 2.09701 A14 2.08485 -0.00043 0.00000 0.00179 0.00158 2.08643 A15 1.68227 -0.00013 0.00000 0.00614 0.00626 1.68853 A16 2.03997 0.00003 0.00000 -0.00917 -0.00893 2.03104 A17 1.69949 0.00014 0.00000 0.00721 0.00716 1.70665 A18 1.67283 0.00029 0.00000 -0.00903 -0.00919 1.66364 A19 1.91248 0.00036 0.00000 0.00649 0.00673 1.91921 A20 1.89237 -0.00037 0.00000 -0.01258 -0.01232 1.88005 A21 1.97673 0.00044 0.00000 0.00564 0.00473 1.98146 A22 1.85273 0.00010 0.00000 0.00366 0.00355 1.85628 A23 1.91531 -0.00044 0.00000 0.00167 0.00184 1.91716 A24 1.90998 -0.00011 0.00000 -0.00518 -0.00489 1.90509 A25 1.98229 -0.00078 0.00000 0.00013 -0.00066 1.98163 A26 1.87015 0.00009 0.00000 0.00126 0.00149 1.87164 A27 1.92477 0.00072 0.00000 -0.00136 -0.00110 1.92366 A28 1.90026 0.00036 0.00000 0.00209 0.00233 1.90259 A29 1.91946 -0.00011 0.00000 0.00026 0.00049 1.91995 A30 1.86227 -0.00023 0.00000 -0.00248 -0.00259 1.85967 A31 1.88359 0.00033 0.00000 0.00071 0.00071 1.88430 A32 1.86729 0.00009 0.00000 0.00495 0.00480 1.87209 A33 1.55596 -0.00041 0.00000 -0.00780 -0.00774 1.54822 A34 1.76318 0.00074 0.00000 -0.00732 -0.00718 1.75600 A35 2.20126 0.00033 0.00000 0.00150 0.00142 2.20268 A36 1.86924 -0.00124 0.00000 -0.00248 -0.00243 1.86681 A37 2.09353 0.00081 0.00000 0.00655 0.00652 2.10005 A38 1.88710 0.00007 0.00000 -0.00408 -0.00412 1.88298 A39 1.54715 -0.00010 0.00000 -0.00144 -0.00141 1.54575 A40 1.72422 0.00030 0.00000 0.00917 0.00922 1.73344 A41 2.19541 0.00023 0.00000 0.00596 0.00585 2.20127 A42 1.87043 -0.00039 0.00000 -0.00265 -0.00259 1.86784 A43 2.11182 0.00005 0.00000 -0.00493 -0.00487 2.10695 A44 1.90720 -0.00150 0.00000 -0.00465 -0.00475 1.90245 A45 2.02360 0.00206 0.00000 0.00506 0.00511 2.02871 A46 2.35227 -0.00057 0.00000 -0.00034 -0.00030 2.35198 A47 1.89430 0.00279 0.00000 0.00910 0.00901 1.90331 A48 2.03939 -0.00437 0.00000 -0.01196 -0.01194 2.02745 A49 2.34950 0.00158 0.00000 0.00288 0.00290 2.35240 D1 -0.03636 0.00026 0.00000 0.02328 0.02326 -0.01310 D2 -3.01751 0.00051 0.00000 0.03021 0.03011 -2.98740 D3 2.94215 0.00007 0.00000 0.01792 0.01795 2.96010 D4 -0.03900 0.00032 0.00000 0.02485 0.02480 -0.01420 D5 0.01350 0.00014 0.00000 0.00304 0.00300 0.01651 D6 -2.73228 0.00017 0.00000 0.00402 0.00384 -2.72843 D7 1.84210 -0.00043 0.00000 -0.01620 -0.01613 1.82597 D8 -2.96460 0.00035 0.00000 0.00862 0.00853 -2.95607 D9 0.57281 0.00038 0.00000 0.00959 0.00937 0.58218 D10 -1.13600 -0.00022 0.00000 -0.01062 -0.01061 -1.14660 D11 2.95202 -0.00005 0.00000 0.00015 0.00025 2.95227 D12 -0.58618 -0.00038 0.00000 -0.00692 -0.00679 -0.59297 D13 1.16653 -0.00021 0.00000 -0.01344 -0.01346 1.15307 D14 -0.02853 0.00021 0.00000 0.00723 0.00726 -0.02126 D15 2.71646 -0.00012 0.00000 0.00016 0.00023 2.71669 D16 -1.81402 0.00006 0.00000 -0.00635 -0.00644 -1.82046 D17 -2.59922 -0.00026 0.00000 -0.07190 -0.07182 -2.67104 D18 1.66900 -0.00036 0.00000 -0.07279 -0.07281 1.59619 D19 -0.45439 -0.00025 0.00000 -0.06097 -0.06098 -0.51537 D20 0.92674 -0.00030 0.00000 -0.07361 -0.07360 0.85314 D21 -1.08822 -0.00040 0.00000 -0.07450 -0.07459 -1.16281 D22 3.07157 -0.00029 0.00000 -0.06267 -0.06276 3.00881 D23 -0.85410 -0.00037 0.00000 -0.06467 -0.06468 -0.91877 D24 -2.86906 -0.00047 0.00000 -0.06556 -0.06567 -2.93473 D25 1.29073 -0.00035 0.00000 -0.05373 -0.05384 1.23689 D26 1.02839 -0.00007 0.00000 -0.00645 -0.00639 1.02200 D27 -3.02547 0.00015 0.00000 -0.00669 -0.00675 -3.03222 D28 -0.92436 0.00096 0.00000 -0.00238 -0.00237 -0.92673 D29 -3.13861 -0.00005 0.00000 -0.00081 -0.00065 -3.13925 D30 -0.90928 0.00016 0.00000 -0.00106 -0.00101 -0.91029 D31 1.19182 0.00097 0.00000 0.00325 0.00338 1.19520 D32 -1.09244 -0.00008 0.00000 -0.00077 -0.00049 -1.09293 D33 1.13689 0.00014 0.00000 -0.00101 -0.00085 1.13603 D34 -3.04519 0.00094 0.00000 0.00330 0.00353 -3.04166 D35 0.65571 0.00011 0.00000 -0.04697 -0.04694 0.60876 D36 -1.44345 0.00008 0.00000 -0.05053 -0.05047 -1.49392 D37 2.81928 -0.00007 0.00000 -0.04759 -0.04765 2.77163 D38 -2.87105 -0.00015 0.00000 -0.05062 -0.05059 -2.92163 D39 1.31298 -0.00018 0.00000 -0.05418 -0.05411 1.25887 D40 -0.70748 -0.00032 0.00000 -0.05124 -0.05129 -0.75877 D41 -1.10242 0.00018 0.00000 -0.04915 -0.04912 -1.15154 D42 3.08160 0.00015 0.00000 -0.05271 -0.05264 3.02896 D43 1.06114 0.00000 0.00000 -0.04977 -0.04982 1.01132 D44 -0.98236 0.00026 0.00000 -0.00347 -0.00352 -0.98588 D45 3.07681 0.00003 0.00000 -0.00841 -0.00835 3.06846 D46 0.96194 -0.00002 0.00000 -0.00378 -0.00379 0.95815 D47 -3.09909 -0.00004 0.00000 -0.01211 -0.01223 -3.11132 D48 0.96009 -0.00026 0.00000 -0.01705 -0.01707 0.94302 D49 -1.15478 -0.00032 0.00000 -0.01242 -0.01250 -1.16729 D50 1.12226 -0.00015 0.00000 -0.00222 -0.00252 1.11974 D51 -1.10176 -0.00038 0.00000 -0.00717 -0.00735 -1.10911 D52 3.06656 -0.00043 0.00000 -0.00254 -0.00279 3.06377 D53 -0.13677 0.00022 0.00000 0.07413 0.07414 -0.06263 D54 1.94528 0.00008 0.00000 0.07725 0.07721 2.02249 D55 -2.30322 -0.00006 0.00000 0.07562 0.07570 -2.22751 D56 2.00649 0.00067 0.00000 0.08775 0.08767 2.09416 D57 -2.19464 0.00053 0.00000 0.09087 0.09074 -2.10391 D58 -0.15996 0.00040 0.00000 0.08924 0.08923 -0.07073 D59 -2.25026 0.00048 0.00000 0.09014 0.09019 -2.16007 D60 -0.16821 0.00033 0.00000 0.09326 0.09326 -0.07495 D61 1.86648 0.00020 0.00000 0.09163 0.09175 1.95823 D62 0.00090 0.00012 0.00000 0.00944 0.00942 0.01031 D63 -3.12687 0.00005 0.00000 0.00494 0.00493 -3.12194 D64 0.00162 -0.00016 0.00000 -0.01302 -0.01304 -0.01142 D65 -3.13787 -0.00030 0.00000 -0.02248 -0.02239 3.12292 D66 -0.03118 -0.00023 0.00000 0.00891 0.00892 -0.02226 D67 1.74637 -0.00019 0.00000 0.00661 0.00655 1.75291 D68 -1.87475 -0.00043 0.00000 0.00135 0.00130 -1.87344 D69 -1.80717 0.00010 0.00000 0.01452 0.01461 -1.79256 D70 -0.02962 0.00014 0.00000 0.01222 0.01224 -0.01738 D71 2.63245 -0.00010 0.00000 0.00696 0.00700 2.63945 D72 1.84762 0.00012 0.00000 0.00170 0.00181 1.84943 D73 -2.65802 0.00017 0.00000 -0.00060 -0.00056 -2.65858 D74 0.00405 -0.00008 0.00000 -0.00586 -0.00581 -0.00176 D75 1.94807 -0.00004 0.00000 -0.00044 -0.00046 1.94761 D76 -1.21103 0.00008 0.00000 0.00531 0.00525 -1.20578 D77 -0.00319 -0.00003 0.00000 -0.00204 -0.00200 -0.00519 D78 3.12089 0.00009 0.00000 0.00370 0.00372 3.12461 D79 -2.66938 0.00011 0.00000 -0.01238 -0.01232 -2.68170 D80 0.45471 0.00023 0.00000 -0.00663 -0.00661 0.44810 D81 -1.96119 0.00006 0.00000 0.01332 0.01339 -1.94780 D82 1.17777 0.00022 0.00000 0.02516 0.02520 1.20297 D83 -0.00363 0.00014 0.00000 0.01175 0.01180 0.00817 D84 3.13533 0.00030 0.00000 0.02359 0.02361 -3.12425 D85 2.68615 -0.00002 0.00000 0.01037 0.01041 2.69656 D86 -0.45808 0.00014 0.00000 0.02220 0.02222 -0.43586 Item Value Threshold Converged? Maximum Force 0.011182 0.000450 NO RMS Force 0.001258 0.000300 NO Maximum Displacement 0.138537 0.001800 NO RMS Displacement 0.028640 0.001200 NO Predicted change in Energy=-6.853015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655719 1.532871 0.050128 2 1 0 -2.753496 1.542326 -0.028924 3 6 0 -0.955647 2.718730 0.286359 4 1 0 -1.494871 3.673258 0.382990 5 6 0 -0.929119 0.391728 -0.283081 6 1 0 -1.455049 -0.507208 -0.644582 7 6 0 0.434089 2.690805 0.192462 8 1 0 1.008081 3.631759 0.194090 9 6 0 0.428974 0.171736 0.291483 10 1 0 1.040736 -0.463739 -0.403158 11 1 0 0.307571 -0.422019 1.240177 12 6 0 1.174120 1.462918 0.602074 13 1 0 1.343506 1.530498 1.713554 14 1 0 2.189322 1.444608 0.124557 15 8 0 -1.488801 2.918429 -2.962634 16 6 0 -0.189415 1.108247 -2.183017 17 6 0 0.537298 2.288324 -1.930541 18 1 0 0.232642 0.116540 -2.364639 19 1 0 1.624859 2.373834 -1.865989 20 6 0 -1.464040 1.514615 -2.838018 21 6 0 -0.286340 3.422822 -2.431289 22 8 0 -2.434217 0.916922 -3.275273 23 8 0 -0.141435 4.633676 -2.482410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100660 0.000000 3 C 1.397200 2.171541 0.000000 4 H 2.172078 2.508920 1.100556 0.000000 5 C 1.393264 2.171825 2.395809 3.395904 0.000000 6 H 2.164443 2.503116 3.394514 4.305088 1.102438 7 C 2.393401 3.395396 1.393184 2.173109 2.714817 8 H 3.394390 4.308703 2.167570 2.510413 3.805028 9 C 2.501377 3.479841 2.899031 3.996275 1.490952 10 H 3.385674 4.308195 3.819566 4.915493 2.150946 11 H 3.015347 3.852194 3.517071 4.555750 2.124123 12 C 2.884012 3.978773 2.492518 3.472336 2.520825 13 H 3.429628 4.452168 2.955485 3.797132 3.232364 14 H 3.846774 4.946166 3.397116 4.313577 3.316534 15 O 3.320297 3.478472 3.298498 3.429723 3.725247 16 C 2.705049 3.376841 3.046077 3.855890 2.161093 17 C 3.050095 3.873240 2.707171 3.376414 2.908880 18 H 3.376833 4.050364 3.900155 4.814977 2.399646 19 H 3.891133 4.820395 3.377953 4.059449 3.599604 20 C 2.894558 3.091031 3.386752 3.877574 2.841606 21 C 3.406544 3.923580 2.886057 3.073017 3.770344 22 O 3.470410 3.321423 4.256513 4.675751 3.390334 23 O 4.280397 4.732748 3.463530 3.311300 4.842687 6 7 8 9 10 6 H 0.000000 7 C 3.807462 0.000000 8 H 4.888908 1.102208 0.000000 9 C 2.210593 2.521020 3.509503 0.000000 10 H 2.507811 3.267098 4.138945 1.122767 0.000000 11 H 2.581937 3.286851 4.244776 1.125746 1.799950 12 C 3.513982 1.491018 2.213118 1.522780 2.177220 13 H 4.188671 2.118272 2.614685 2.169076 2.923888 14 H 4.205068 2.153709 2.486724 2.178736 2.289000 15 O 4.136362 3.701885 4.087563 4.670274 4.938475 16 C 2.564821 2.921668 3.667798 2.717096 2.674380 17 C 3.665806 2.163280 2.557442 3.070679 3.187507 18 H 2.489168 3.634031 4.416465 2.663939 2.199352 19 H 4.390680 2.399088 2.491328 3.306670 3.245443 20 C 2.983121 3.764323 4.448298 3.896229 4.014515 21 C 4.472509 2.817611 2.934586 4.300549 4.580371 22 O 3.147610 4.837254 5.590728 4.634103 4.714930 23 O 5.615325 3.355729 3.080403 5.284767 5.630671 11 12 13 14 15 11 H 0.000000 12 C 2.170500 0.000000 13 H 2.260436 1.126343 0.000000 14 H 2.875742 1.122048 1.802136 0.000000 15 O 5.661198 4.681539 5.640484 5.023096 0.000000 16 C 3.782455 3.121178 4.208493 3.331130 2.360713 17 C 4.177581 2.738790 3.808373 2.768478 2.359518 18 H 3.645594 3.391238 4.457012 3.433432 3.342386 19 H 4.381816 2.669133 3.688294 2.268117 3.345757 20 C 4.849828 4.335527 5.347839 4.704127 1.409551 21 C 5.349317 3.895569 4.839113 4.071189 1.408067 22 O 5.449720 5.324662 6.287771 5.763195 2.235528 23 O 6.294387 4.615023 5.425946 4.732744 2.233401 16 17 18 19 20 16 C 0.000000 17 C 1.408701 0.000000 18 H 1.092978 2.235599 0.000000 19 H 2.234683 1.092826 2.698573 0.000000 20 C 1.489574 2.329698 2.248873 3.350283 0.000000 21 C 2.329869 1.488695 3.347429 2.252248 2.278960 22 O 2.503750 3.538213 2.929505 4.537045 1.220522 23 O 3.538444 2.503181 4.534128 2.933710 3.406505 21 22 23 21 C 0.000000 22 O 3.406644 0.000000 23 O 1.220565 4.438439 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 0.850588 -0.716085 1.430695 2 1 0 0.363758 -1.281572 2.239815 3 6 0 0.838442 0.681026 1.440767 4 1 0 0.331681 1.227119 2.250828 5 6 0 1.306074 -1.364712 0.284834 6 1 0 1.164996 -2.452838 0.177839 7 6 0 1.299418 1.349990 0.308976 8 1 0 1.141891 2.435938 0.205226 9 6 0 2.389291 -0.758398 -0.540977 10 1 0 2.297211 -1.101816 -1.605961 11 1 0 3.371995 -1.156976 -0.163180 12 6 0 2.414069 0.763287 -0.488813 13 1 0 3.378026 1.098406 -0.012229 14 1 0 2.409046 1.183165 -1.529327 15 8 0 -2.152920 0.016811 0.219839 16 6 0 -0.283947 -0.711513 -1.024931 17 6 0 -0.270110 0.697114 -1.028977 18 1 0 0.122329 -1.363353 -1.802520 19 1 0 0.162701 1.334918 -1.803670 20 6 0 -1.477181 -1.132079 -0.238707 21 6 0 -1.455096 1.146755 -0.248052 22 8 0 -1.970914 -2.205960 0.065726 23 8 0 -1.927782 2.232237 0.048722 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579720 0.8585144 0.6512845 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6664801439 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001569 0.000110 -0.006439 Ang= -0.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514352300837E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-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 0.000038252 -0.000197641 0.000079133 2 1 -0.000002928 0.000014922 -0.000105529 3 6 0.000048767 -0.000117574 -0.000004351 4 1 -0.000008713 0.000002600 0.000031742 5 6 0.000053159 0.000078957 0.000152906 6 1 0.000103145 0.000005818 -0.000174727 7 6 0.000164283 -0.000474449 -0.000015837 8 1 -0.000106345 0.000049972 0.000158886 9 6 -0.000070501 0.000083134 -0.000152418 10 1 -0.000009740 -0.000224420 0.000179221 11 1 -0.000188070 0.000181979 0.000117460 12 6 -0.000199671 0.000412221 -0.000052747 13 1 0.000267335 0.000016694 -0.000040975 14 1 -0.000095602 0.000014913 -0.000201439 15 8 -0.000642274 -0.000872757 -0.000300049 16 6 -0.000150842 0.000291620 -0.000188991 17 6 0.000145574 -0.000273982 0.000404213 18 1 0.000029736 -0.000021517 0.000050906 19 1 -0.000007846 0.000004560 -0.000113595 20 6 -0.000018726 0.000234323 -0.000025014 21 6 0.000351088 0.000222040 0.000050495 22 8 0.000073486 0.000161613 0.000086558 23 8 0.000226436 0.000406975 0.000064152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000872757 RMS 0.000213724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738311 RMS 0.000106138 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 11 14 17 18 19 20 21 23 25 26 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09345 0.00069 0.00369 0.00776 0.00864 Eigenvalues --- 0.01049 0.01151 0.01437 0.01852 0.02167 Eigenvalues --- 0.02301 0.02940 0.03050 0.03161 0.03314 Eigenvalues --- 0.03558 0.03610 0.03725 0.03857 0.04049 Eigenvalues --- 0.04106 0.04400 0.04515 0.04523 0.05633 Eigenvalues --- 0.05910 0.06253 0.06799 0.07255 0.07782 Eigenvalues --- 0.08845 0.10138 0.10655 0.10808 0.11405 Eigenvalues --- 0.12385 0.13554 0.15588 0.18157 0.23405 Eigenvalues --- 0.27345 0.29945 0.31011 0.32990 0.35414 Eigenvalues --- 0.38586 0.39634 0.39810 0.39991 0.40069 Eigenvalues --- 0.40424 0.40634 0.40869 0.41156 0.41427 Eigenvalues --- 0.44870 0.45065 0.48112 0.54070 0.71153 Eigenvalues --- 0.72520 0.95745 0.96626 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60143 0.58910 -0.13743 0.13342 -0.12738 D67 R19 R5 D85 D15 1 -0.12222 -0.12007 -0.11618 0.11528 0.10791 RFO step: Lambda0=5.788832191D-10 Lambda=-2.44796157D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03997331 RMS(Int)= 0.00106376 Iteration 2 RMS(Cart)= 0.00129776 RMS(Int)= 0.00024989 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00024989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07995 0.00001 0.00000 -0.00009 -0.00009 2.07985 R2 2.64032 -0.00004 0.00000 0.00001 0.00000 2.64032 R3 2.63289 -0.00022 0.00000 0.00059 0.00056 2.63344 R4 2.07975 0.00001 0.00000 0.00015 0.00015 2.07990 R5 2.63274 -0.00003 0.00000 -0.00009 -0.00007 2.63267 R6 2.08331 0.00000 0.00000 -0.00059 -0.00059 2.08272 R7 2.81749 -0.00016 0.00000 -0.00223 -0.00218 2.81531 R8 4.08387 0.00002 0.00000 0.02358 0.02355 4.10742 R9 2.08287 -0.00001 0.00000 0.00089 0.00089 2.08376 R10 2.81762 -0.00044 0.00000 -0.00486 -0.00480 2.81282 R11 4.08801 -0.00004 0.00000 -0.01501 -0.01506 4.07295 R12 2.12172 0.00001 0.00000 -0.00110 -0.00110 2.12062 R13 2.12735 0.00002 0.00000 0.00147 0.00147 2.12882 R14 2.87764 0.00005 0.00000 0.00211 0.00225 2.87988 R15 2.12848 0.00000 0.00000 -0.00040 -0.00040 2.12808 R16 2.12036 0.00000 0.00000 0.00089 0.00089 2.12126 R17 2.66367 -0.00042 0.00000 -0.00692 -0.00680 2.65687 R18 2.66086 0.00074 0.00000 0.01045 0.01057 2.67143 R19 2.66206 -0.00006 0.00000 -0.00130 -0.00159 2.66047 R20 2.06543 0.00002 0.00000 -0.00039 -0.00039 2.06504 R21 2.81489 0.00001 0.00000 -0.00355 -0.00359 2.81129 R22 2.06514 -0.00001 0.00000 0.00076 0.00076 2.06590 R23 2.81323 0.00018 0.00000 0.00254 0.00249 2.81572 R24 2.30645 -0.00017 0.00000 -0.00001 -0.00001 2.30645 R25 2.30653 0.00043 0.00000 0.00049 0.00049 2.30702 A1 2.09971 0.00003 0.00000 0.00079 0.00097 2.10068 A2 2.10598 0.00000 0.00000 0.00120 0.00136 2.10734 A3 2.06495 -0.00003 0.00000 -0.00258 -0.00292 2.06203 A4 2.10073 -0.00001 0.00000 -0.00043 -0.00028 2.10045 A5 2.06168 0.00002 0.00000 0.00170 0.00141 2.06309 A6 2.10836 -0.00001 0.00000 -0.00147 -0.00133 2.10703 A7 2.09149 0.00002 0.00000 0.00318 0.00317 2.09466 A8 2.09870 -0.00002 0.00000 -0.00959 -0.01000 2.08870 A9 1.68827 0.00000 0.00000 -0.00378 -0.00355 1.68472 A10 2.02706 0.00001 0.00000 0.00748 0.00792 2.03499 A11 1.71667 -0.00004 0.00000 -0.01194 -0.01192 1.70475 A12 1.64681 0.00003 0.00000 0.01293 0.01263 1.65944 A13 2.09701 -0.00002 0.00000 -0.01067 -0.01067 2.08634 A14 2.08643 0.00002 0.00000 0.01098 0.01061 2.09704 A15 1.68853 -0.00001 0.00000 0.00495 0.00519 1.69372 A16 2.03104 -0.00001 0.00000 -0.00048 -0.00008 2.03096 A17 1.70665 0.00000 0.00000 0.00370 0.00377 1.71042 A18 1.66364 0.00005 0.00000 -0.00815 -0.00849 1.65514 A19 1.91921 -0.00002 0.00000 0.00373 0.00418 1.92339 A20 1.88005 -0.00004 0.00000 -0.00908 -0.00866 1.87139 A21 1.98146 0.00002 0.00000 0.00280 0.00133 1.98279 A22 1.85628 0.00000 0.00000 0.00249 0.00229 1.85857 A23 1.91716 0.00003 0.00000 0.00284 0.00327 1.92042 A24 1.90509 0.00001 0.00000 -0.00309 -0.00269 1.90240 A25 1.98163 -0.00002 0.00000 -0.00029 -0.00172 1.97991 A26 1.87164 -0.00001 0.00000 0.00549 0.00590 1.87754 A27 1.92366 0.00000 0.00000 -0.00185 -0.00140 1.92226 A28 1.90259 0.00003 0.00000 0.00138 0.00180 1.90438 A29 1.91995 0.00001 0.00000 -0.00131 -0.00090 1.91905 A30 1.85967 -0.00002 0.00000 -0.00342 -0.00363 1.85604 A31 1.88430 -0.00001 0.00000 0.00009 0.00013 1.88444 A32 1.87209 -0.00001 0.00000 0.00776 0.00744 1.87952 A33 1.54822 -0.00001 0.00000 -0.00995 -0.00982 1.53841 A34 1.75600 -0.00003 0.00000 -0.01499 -0.01475 1.74124 A35 2.20268 -0.00006 0.00000 -0.00030 -0.00046 2.20222 A36 1.86681 0.00009 0.00000 0.00248 0.00259 1.86940 A37 2.10005 -0.00002 0.00000 0.00646 0.00636 2.10642 A38 1.88298 -0.00002 0.00000 -0.00807 -0.00842 1.87455 A39 1.54575 0.00002 0.00000 0.00553 0.00570 1.55144 A40 1.73344 0.00005 0.00000 0.02112 0.02137 1.75480 A41 2.20127 0.00002 0.00000 0.00058 0.00040 2.20166 A42 1.86784 0.00000 0.00000 -0.00078 -0.00066 1.86718 A43 2.10695 -0.00005 0.00000 -0.00869 -0.00879 2.09816 A44 1.90245 0.00013 0.00000 0.00184 0.00170 1.90415 A45 2.02871 -0.00016 0.00000 -0.00339 -0.00332 2.02538 A46 2.35198 0.00004 0.00000 0.00157 0.00163 2.35361 A47 1.90331 -0.00021 0.00000 -0.00359 -0.00373 1.89958 A48 2.02745 0.00033 0.00000 0.00554 0.00561 2.03306 A49 2.35240 -0.00012 0.00000 -0.00196 -0.00190 2.35050 D1 -0.01310 0.00004 0.00000 0.02917 0.02917 0.01607 D2 -2.98740 0.00005 0.00000 0.03062 0.03057 -2.95683 D3 2.96010 0.00003 0.00000 0.02538 0.02544 2.98554 D4 -0.01420 0.00004 0.00000 0.02683 0.02684 0.01264 D5 0.01651 -0.00001 0.00000 0.00775 0.00773 0.02424 D6 -2.72843 -0.00003 0.00000 0.00301 0.00282 -2.72562 D7 1.82597 -0.00006 0.00000 -0.00787 -0.00774 1.81823 D8 -2.95607 0.00000 0.00000 0.01160 0.01152 -2.94455 D9 0.58218 -0.00002 0.00000 0.00685 0.00660 0.58878 D10 -1.14660 -0.00005 0.00000 -0.00402 -0.00395 -1.15056 D11 2.95227 0.00000 0.00000 0.00182 0.00192 2.95419 D12 -0.59297 -0.00005 0.00000 0.00125 0.00150 -0.59147 D13 1.15307 0.00000 0.00000 -0.00291 -0.00298 1.15009 D14 -0.02126 0.00001 0.00000 0.00317 0.00321 -0.01805 D15 2.71669 -0.00003 0.00000 0.00261 0.00279 2.71948 D16 -1.82046 0.00002 0.00000 -0.00155 -0.00169 -1.82215 D17 -2.67104 -0.00012 0.00000 -0.08229 -0.08214 -2.75317 D18 1.59619 -0.00009 0.00000 -0.08218 -0.08222 1.51397 D19 -0.51537 -0.00008 0.00000 -0.07370 -0.07366 -0.58903 D20 0.85314 -0.00014 0.00000 -0.08611 -0.08602 0.76712 D21 -1.16281 -0.00011 0.00000 -0.08600 -0.08611 -1.24892 D22 3.00881 -0.00010 0.00000 -0.07751 -0.07754 2.93127 D23 -0.91877 -0.00011 0.00000 -0.08065 -0.08059 -0.99937 D24 -2.93473 -0.00008 0.00000 -0.08054 -0.08068 -3.01541 D25 1.23689 -0.00007 0.00000 -0.07205 -0.07211 1.16478 D26 1.02200 0.00006 0.00000 -0.02622 -0.02615 0.99585 D27 -3.03222 0.00000 0.00000 -0.02863 -0.02879 -3.06101 D28 -0.92673 -0.00003 0.00000 -0.02534 -0.02530 -0.95203 D29 -3.13925 0.00007 0.00000 -0.02659 -0.02637 3.11757 D30 -0.91029 0.00000 0.00000 -0.02900 -0.02901 -0.93930 D31 1.19520 -0.00002 0.00000 -0.02571 -0.02552 1.16968 D32 -1.09293 0.00007 0.00000 -0.01822 -0.01769 -1.11062 D33 1.13603 0.00001 0.00000 -0.02063 -0.02033 1.11570 D34 -3.04166 -0.00001 0.00000 -0.01734 -0.01685 -3.05851 D35 0.60876 -0.00005 0.00000 -0.06867 -0.06867 0.54009 D36 -1.49392 -0.00008 0.00000 -0.07400 -0.07394 -1.56786 D37 2.77163 -0.00005 0.00000 -0.07204 -0.07218 2.69944 D38 -2.92163 -0.00009 0.00000 -0.07166 -0.07158 -2.99321 D39 1.25887 -0.00012 0.00000 -0.07698 -0.07684 1.18202 D40 -0.75877 -0.00009 0.00000 -0.07502 -0.07509 -0.83386 D41 -1.15154 -0.00007 0.00000 -0.07184 -0.07177 -1.22331 D42 3.02896 -0.00010 0.00000 -0.07716 -0.07703 2.95193 D43 1.01132 -0.00007 0.00000 -0.07520 -0.07528 0.93604 D44 -0.98588 0.00003 0.00000 -0.02754 -0.02764 -1.01352 D45 3.06846 0.00000 0.00000 -0.02855 -0.02842 3.04004 D46 0.95815 0.00004 0.00000 -0.02215 -0.02223 0.93592 D47 -3.11132 0.00005 0.00000 -0.01849 -0.01869 -3.13001 D48 0.94302 0.00002 0.00000 -0.01950 -0.01947 0.92355 D49 -1.16729 0.00006 0.00000 -0.01311 -0.01327 -1.18056 D50 1.11974 0.00005 0.00000 -0.01700 -0.01753 1.10220 D51 -1.10911 0.00003 0.00000 -0.01801 -0.01831 -1.12742 D52 3.06377 0.00007 0.00000 -0.01161 -0.01212 3.05165 D53 -0.06263 0.00008 0.00000 0.09763 0.09762 0.03500 D54 2.02249 0.00008 0.00000 0.10536 0.10525 2.12774 D55 -2.22751 0.00008 0.00000 0.10129 0.10140 -2.12611 D56 2.09416 0.00009 0.00000 0.10671 0.10659 2.20075 D57 -2.10391 0.00009 0.00000 0.11443 0.11421 -1.98969 D58 -0.07073 0.00010 0.00000 0.11036 0.11037 0.03964 D59 -2.16007 0.00011 0.00000 0.10954 0.10964 -2.05043 D60 -0.07495 0.00012 0.00000 0.11726 0.11727 0.04232 D61 1.95823 0.00012 0.00000 0.11319 0.11342 2.07165 D62 0.01031 -0.00003 0.00000 -0.00305 -0.00311 0.00720 D63 -3.12194 -0.00002 0.00000 -0.00434 -0.00443 -3.12637 D64 -0.01142 0.00000 0.00000 0.00305 0.00311 -0.00830 D65 3.12292 0.00001 0.00000 0.00147 0.00156 3.12448 D66 -0.02226 0.00000 0.00000 0.03278 0.03277 0.01051 D67 1.75291 0.00003 0.00000 0.03384 0.03368 1.78659 D68 -1.87344 -0.00005 0.00000 0.01259 0.01243 -1.86101 D69 -1.79256 0.00005 0.00000 0.03981 0.03997 -1.75259 D70 -0.01738 0.00007 0.00000 0.04087 0.04088 0.02350 D71 2.63945 0.00000 0.00000 0.01962 0.01963 2.65908 D72 1.84943 0.00000 0.00000 0.02016 0.02031 1.86974 D73 -2.65858 0.00003 0.00000 0.02122 0.02122 -2.63736 D74 -0.00176 -0.00005 0.00000 -0.00003 -0.00002 -0.00178 D75 1.94761 0.00005 0.00000 0.00511 0.00492 1.95253 D76 -1.20578 0.00004 0.00000 0.00671 0.00655 -1.19923 D77 -0.00519 0.00005 0.00000 0.00187 0.00191 -0.00328 D78 3.12461 0.00003 0.00000 0.00347 0.00354 3.12815 D79 -2.68170 0.00002 0.00000 -0.01416 -0.01418 -2.69588 D80 0.44810 0.00001 0.00000 -0.01256 -0.01255 0.43555 D81 -1.94780 0.00003 0.00000 -0.00125 -0.00108 -1.94888 D82 1.20297 0.00002 0.00000 0.00071 0.00084 1.20380 D83 0.00817 0.00003 0.00000 -0.00188 -0.00192 0.00625 D84 -3.12425 0.00002 0.00000 0.00007 0.00000 -3.12425 D85 2.69656 -0.00002 0.00000 -0.01881 -0.01876 2.67779 D86 -0.43586 -0.00003 0.00000 -0.01686 -0.01685 -0.45271 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.193380 0.001800 NO RMS Displacement 0.039968 0.001200 NO Predicted change in Energy=-1.515152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660398 1.533689 0.042848 2 1 0 -2.756210 1.554919 -0.057610 3 6 0 -0.952010 2.709954 0.301207 4 1 0 -1.485291 3.665235 0.421436 5 6 0 -0.936707 0.389828 -0.288598 6 1 0 -1.458779 -0.499391 -0.677718 7 6 0 0.436965 2.678231 0.198254 8 1 0 1.005462 3.622798 0.220631 9 6 0 0.403834 0.162930 0.320466 10 1 0 1.006055 -0.536610 -0.317711 11 1 0 0.239078 -0.362552 1.303209 12 6 0 1.186240 1.446810 0.569411 13 1 0 1.437651 1.518900 1.664748 14 1 0 2.165699 1.410721 0.022225 15 8 0 -1.497397 2.903061 -2.973521 16 6 0 -0.165385 1.125660 -2.182785 17 6 0 0.536467 2.318455 -1.924488 18 1 0 0.276469 0.139510 -2.345339 19 1 0 1.622791 2.428719 -1.870776 20 6 0 -1.442470 1.504035 -2.845397 21 6 0 -0.306753 3.437840 -2.430547 22 8 0 -2.398938 0.887497 -3.286663 23 8 0 -0.183327 4.651442 -2.478966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100611 0.000000 3 C 1.397198 2.172093 0.000000 4 H 2.171976 2.509611 1.100638 0.000000 5 C 1.393557 2.172874 2.393970 3.396083 0.000000 6 H 2.166398 2.507599 3.393376 4.307313 1.102127 7 C 2.394381 3.394652 1.393147 2.172338 2.713078 8 H 3.391577 4.301595 2.161360 2.499195 3.805711 9 C 2.493413 3.473680 2.885484 3.980594 1.489797 10 H 3.395013 4.312399 3.841518 4.940511 2.152548 11 H 2.965172 3.807922 3.444269 4.469232 2.117167 12 C 2.896233 3.993463 2.497915 3.475684 2.521963 13 H 3.496954 4.533904 2.998056 3.833558 3.275354 14 H 3.828128 4.924667 3.389093 4.309516 3.280817 15 O 3.316661 3.450310 3.325445 3.479482 3.720151 16 C 2.712010 3.378314 3.049424 3.869569 2.173553 17 C 3.051637 3.861340 2.706022 3.377082 2.926770 18 H 3.376185 4.053915 3.888515 4.815555 2.400966 19 H 3.904147 4.819413 3.380267 4.055044 3.634748 20 C 2.896607 3.082249 3.405277 3.917246 2.834514 21 C 3.402327 3.895646 2.899768 3.094264 3.778248 22 O 3.471117 3.316607 4.276419 4.722349 3.372564 23 O 4.273368 4.697994 3.477012 3.328670 4.850427 6 7 8 9 10 6 H 0.000000 7 C 3.802427 0.000000 8 H 4.885894 1.102677 0.000000 9 C 2.214581 2.518486 3.513206 0.000000 10 H 2.491265 3.305342 4.194102 1.122183 0.000000 11 H 2.612569 3.241364 4.200278 1.126525 1.801647 12 C 3.512713 1.488478 2.211165 1.523969 2.180231 13 H 4.236739 2.120383 2.588175 2.171296 2.888172 14 H 4.156355 2.150835 2.505754 2.179471 2.291818 15 O 4.104739 3.721890 4.121278 4.687574 5.015171 16 C 2.564934 2.905624 3.658278 2.741738 2.759333 17 C 3.670926 2.155313 2.553978 3.115076 3.309629 18 H 2.490028 3.597323 4.387361 2.668948 2.258476 19 H 4.415120 2.397775 2.486143 3.379526 3.403755 20 C 2.951747 3.764947 4.458931 3.902575 4.068010 21 C 4.461094 2.835616 2.963928 4.335671 4.688688 22 O 3.100637 4.836706 5.601154 4.625139 4.736744 23 O 5.603780 3.383169 3.123964 5.322435 5.744697 11 12 13 14 15 11 H 0.000000 12 C 2.170107 0.000000 13 H 2.259900 1.126129 0.000000 14 H 2.915010 1.122522 1.799899 0.000000 15 O 5.654201 4.677066 5.660738 4.961839 0.000000 16 C 3.811892 3.082955 4.186631 3.221379 2.357684 17 C 4.206455 2.720570 3.786032 2.695935 2.361957 18 H 3.683119 3.321519 4.396801 3.284894 3.343415 19 H 4.447474 2.666314 3.655403 2.216872 3.343145 20 C 4.850018 4.309792 5.351330 4.609864 1.405955 21 C 5.355543 3.897817 4.847342 4.029680 1.413662 22 O 5.439547 5.294869 6.295599 5.662015 2.230097 23 O 6.294712 4.630116 5.441576 4.719762 2.242365 16 17 18 19 20 16 C 0.000000 17 C 1.407862 0.000000 18 H 1.092771 2.234394 0.000000 19 H 2.234477 1.093225 2.697827 0.000000 20 C 1.487672 2.329710 2.250941 3.346753 0.000000 21 C 2.329710 1.490013 3.350580 2.248291 2.280692 22 O 2.502804 3.538329 2.933152 4.533697 1.220518 23 O 3.538246 2.503673 4.537267 2.927876 3.409676 21 22 23 21 C 0.000000 22 O 3.407993 0.000000 23 O 1.220823 4.441688 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 0.851694 -0.692822 1.438118 2 1 0 0.349428 -1.246836 2.245671 3 6 0 0.851804 0.704371 1.434253 4 1 0 0.362563 1.262741 2.246823 5 6 0 1.313236 -1.353366 0.301164 6 1 0 1.156787 -2.438915 0.192583 7 6 0 1.298633 1.359645 0.288906 8 1 0 1.144452 2.446962 0.189581 9 6 0 2.414540 -0.754411 -0.503745 10 1 0 2.393874 -1.158907 -1.550287 11 1 0 3.385751 -1.097427 -0.047513 12 6 0 2.390581 0.769101 -0.532357 13 1 0 3.367368 1.160833 -0.131607 14 1 0 2.316050 1.131204 -1.592254 15 8 0 -2.158103 -0.018235 0.218983 16 6 0 -0.275921 -0.696631 -1.028351 17 6 0 -0.285053 0.711184 -1.021366 18 1 0 0.156469 -1.335059 -1.802688 19 1 0 0.121071 1.362534 -1.799794 20 6 0 -1.459897 -1.145850 -0.247601 21 6 0 -1.478765 1.134737 -0.236641 22 8 0 -1.933564 -2.230571 0.050201 23 8 0 -1.968199 2.210947 0.067718 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573412 0.8564812 0.6498785 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.4747596988 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001823 -0.000652 -0.005389 Ang= 0.66 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) = -0.514189900024E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 0.000360920 -0.001032445 -0.000705538 2 1 0.000001704 -0.000027403 0.000204952 3 6 -0.000201617 -0.000106665 0.000038144 4 1 0.000013074 -0.000004928 -0.000174627 5 6 -0.000765827 0.001509771 -0.000154721 6 1 0.000149761 -0.000136128 0.000270331 7 6 -0.000559595 0.002342764 0.000399348 8 1 0.000457842 -0.000164972 -0.000027599 9 6 0.000331627 -0.000127376 0.000231412 10 1 0.000023026 0.000216542 -0.000146515 11 1 0.000218143 -0.000100658 -0.000101384 12 6 0.000218936 -0.001672044 0.000159275 13 1 -0.000157704 -0.000117535 0.000007107 14 1 0.000023849 -0.000048621 -0.000003251 15 8 0.003223055 0.004763067 0.001291953 16 6 0.000709604 -0.000959829 0.000723750 17 6 -0.000198054 0.000298008 -0.000934447 18 1 0.000005371 0.000026839 -0.000031489 19 1 0.000010396 -0.000095768 0.000265517 20 6 -0.000060732 -0.000814861 0.000063857 21 6 -0.002088286 -0.000609767 -0.000785537 22 8 -0.000673547 -0.001139011 -0.000276467 23 8 -0.001041946 -0.001998979 -0.000314072 ------------------------------------------------------------------- Cartesian Forces: Max 0.004763067 RMS 0.000970996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003702352 RMS 0.000477487 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 16 17 19 20 25 26 28 29 30 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 --- -0.09305 0.00118 0.00318 0.00589 0.00869 Eigenvalues --- 0.01054 0.01157 0.01430 0.01876 0.02140 Eigenvalues --- 0.02327 0.02964 0.03060 0.03156 0.03295 Eigenvalues --- 0.03595 0.03606 0.03734 0.03875 0.04043 Eigenvalues --- 0.04109 0.04416 0.04510 0.04556 0.05654 Eigenvalues --- 0.05932 0.06257 0.06786 0.07258 0.07763 Eigenvalues --- 0.08870 0.10141 0.10687 0.10818 0.11394 Eigenvalues --- 0.12354 0.13532 0.15610 0.18072 0.23390 Eigenvalues --- 0.28150 0.30204 0.31058 0.33524 0.35425 Eigenvalues --- 0.38628 0.39634 0.39838 0.39989 0.40069 Eigenvalues --- 0.40429 0.40647 0.40871 0.41156 0.41451 Eigenvalues --- 0.44935 0.45044 0.48112 0.54201 0.71235 Eigenvalues --- 0.72562 0.96066 0.96807 Eigenvectors required to have negative eigenvalues: R8 R11 D73 R2 R3 1 0.60469 0.58681 -0.13696 0.13347 -0.12688 D67 R19 R5 D85 D15 1 -0.12532 -0.11967 -0.11569 0.11415 0.10663 RFO step: Lambda0=4.954366950D-07 Lambda=-1.69207983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01281917 RMS(Int)= 0.00011439 Iteration 2 RMS(Cart)= 0.00013727 RMS(Int)= 0.00002629 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07985 -0.00002 0.00000 0.00006 0.00006 2.07992 R2 2.64032 0.00032 0.00000 0.00031 0.00030 2.64062 R3 2.63344 -0.00086 0.00000 -0.00145 -0.00146 2.63198 R4 2.07990 -0.00003 0.00000 0.00000 0.00000 2.07990 R5 2.63267 0.00015 0.00000 -0.00004 -0.00004 2.63262 R6 2.08272 -0.00006 0.00000 0.00035 0.00035 2.08307 R7 2.81531 0.00032 0.00000 0.00137 0.00137 2.81668 R8 4.10742 -0.00029 0.00000 -0.01653 -0.01654 4.09088 R9 2.08376 0.00009 0.00000 -0.00059 -0.00059 2.08317 R10 2.81282 0.00143 0.00000 0.00441 0.00443 2.81724 R11 4.07295 0.00026 0.00000 0.00957 0.00957 4.08252 R12 2.12062 -0.00004 0.00000 0.00040 0.00040 2.12102 R13 2.12882 -0.00007 0.00000 -0.00070 -0.00070 2.12813 R14 2.87988 -0.00047 0.00000 -0.00202 -0.00200 2.87789 R15 2.12808 -0.00004 0.00000 -0.00009 -0.00009 2.12799 R16 2.12126 0.00002 0.00000 -0.00021 -0.00021 2.12105 R17 2.65687 0.00240 0.00000 0.00637 0.00639 2.66326 R18 2.67143 -0.00370 0.00000 -0.01002 -0.01001 2.66143 R19 2.66047 -0.00012 0.00000 0.00100 0.00097 2.66144 R20 2.06504 -0.00002 0.00000 0.00010 0.00010 2.06514 R21 2.81129 0.00045 0.00000 0.00274 0.00274 2.81403 R22 2.06590 0.00001 0.00000 -0.00043 -0.00043 2.06547 R23 2.81572 -0.00006 0.00000 -0.00112 -0.00113 2.81459 R24 2.30645 0.00120 0.00000 0.00016 0.00016 2.30661 R25 2.30702 -0.00208 0.00000 -0.00060 -0.00060 2.30642 A1 2.10068 -0.00013 0.00000 -0.00078 -0.00077 2.09991 A2 2.10734 -0.00008 0.00000 0.00002 0.00003 2.10738 A3 2.06203 0.00022 0.00000 0.00130 0.00126 2.06329 A4 2.10045 0.00005 0.00000 -0.00042 -0.00040 2.10005 A5 2.06309 -0.00009 0.00000 0.00049 0.00047 2.06356 A6 2.10703 0.00004 0.00000 -0.00005 -0.00004 2.10699 A7 2.09466 -0.00004 0.00000 0.00011 0.00010 2.09476 A8 2.08870 0.00025 0.00000 0.00378 0.00374 2.09244 A9 1.68472 0.00008 0.00000 0.00352 0.00355 1.68827 A10 2.03499 -0.00023 0.00000 -0.00554 -0.00549 2.02950 A11 1.70475 0.00003 0.00000 0.00522 0.00521 1.70996 A12 1.65944 -0.00008 0.00000 -0.00453 -0.00457 1.65487 A13 2.08634 0.00033 0.00000 0.00769 0.00768 2.09403 A14 2.09704 -0.00028 0.00000 -0.00449 -0.00453 2.09251 A15 1.69372 -0.00009 0.00000 -0.00419 -0.00416 1.68956 A16 2.03096 0.00003 0.00000 -0.00218 -0.00214 2.02882 A17 1.71042 0.00013 0.00000 0.00110 0.00111 1.71153 A18 1.65514 -0.00024 0.00000 0.00038 0.00032 1.65547 A19 1.92339 0.00000 0.00000 -0.00201 -0.00196 1.92143 A20 1.87139 0.00011 0.00000 0.00384 0.00388 1.87527 A21 1.98279 0.00000 0.00000 -0.00059 -0.00074 1.98205 A22 1.85857 0.00001 0.00000 -0.00072 -0.00074 1.85782 A23 1.92042 -0.00001 0.00000 -0.00125 -0.00121 1.91922 A24 1.90240 -0.00009 0.00000 0.00089 0.00094 1.90333 A25 1.97991 0.00002 0.00000 0.00242 0.00229 1.98220 A26 1.87754 0.00011 0.00000 -0.00223 -0.00219 1.87535 A27 1.92226 -0.00004 0.00000 -0.00111 -0.00107 1.92119 A28 1.90438 -0.00012 0.00000 -0.00070 -0.00066 1.90372 A29 1.91905 -0.00002 0.00000 -0.00031 -0.00027 1.91878 A30 1.85604 0.00004 0.00000 0.00186 0.00184 1.85788 A31 1.88444 -0.00003 0.00000 -0.00017 -0.00016 1.88427 A32 1.87952 0.00010 0.00000 -0.00171 -0.00173 1.87779 A33 1.53841 -0.00004 0.00000 0.00619 0.00620 1.54460 A34 1.74124 0.00007 0.00000 0.00236 0.00238 1.74362 A35 2.20222 0.00013 0.00000 0.00046 0.00044 2.20265 A36 1.86940 -0.00038 0.00000 -0.00170 -0.00168 1.86771 A37 2.10642 0.00022 0.00000 -0.00230 -0.00231 2.10410 A38 1.87455 0.00001 0.00000 0.00303 0.00300 1.87755 A39 1.55144 -0.00006 0.00000 -0.00286 -0.00284 1.54861 A40 1.75480 -0.00005 0.00000 -0.00878 -0.00875 1.74605 A41 2.20166 -0.00006 0.00000 -0.00059 -0.00062 2.20104 A42 1.86718 -0.00003 0.00000 -0.00005 -0.00004 1.86714 A43 2.09816 0.00016 0.00000 0.00499 0.00497 2.10313 A44 1.90415 -0.00061 0.00000 -0.00164 -0.00165 1.90250 A45 2.02538 0.00102 0.00000 0.00327 0.00328 2.02866 A46 2.35361 -0.00040 0.00000 -0.00164 -0.00163 2.35198 A47 1.89958 0.00106 0.00000 0.00354 0.00353 1.90310 A48 2.03306 -0.00159 0.00000 -0.00506 -0.00505 2.02801 A49 2.35050 0.00054 0.00000 0.00153 0.00154 2.35204 D1 0.01607 -0.00011 0.00000 -0.01349 -0.01349 0.00258 D2 -2.95683 -0.00007 0.00000 -0.01364 -0.01365 -2.97048 D3 2.98554 -0.00001 0.00000 -0.01001 -0.01000 2.97553 D4 0.01264 0.00002 0.00000 -0.01016 -0.01016 0.00248 D5 0.02424 0.00001 0.00000 -0.00371 -0.00372 0.02052 D6 -2.72562 0.00010 0.00000 0.00227 0.00225 -2.72336 D7 1.81823 0.00009 0.00000 0.00466 0.00467 1.82290 D8 -2.94455 -0.00008 0.00000 -0.00712 -0.00714 -2.95169 D9 0.58878 0.00001 0.00000 -0.00114 -0.00117 0.58762 D10 -1.15056 0.00000 0.00000 0.00125 0.00125 -1.14930 D11 2.95419 0.00002 0.00000 0.00032 0.00032 2.95451 D12 -0.59147 0.00024 0.00000 0.00270 0.00273 -0.58875 D13 1.15009 -0.00016 0.00000 -0.00043 -0.00042 1.14966 D14 -0.01805 0.00006 0.00000 0.00020 0.00020 -0.01785 D15 2.71948 0.00027 0.00000 0.00259 0.00261 2.72208 D16 -1.82215 -0.00013 0.00000 -0.00054 -0.00054 -1.82269 D17 -2.75317 0.00008 0.00000 0.02693 0.02694 -2.72623 D18 1.51397 0.00002 0.00000 0.02670 0.02669 1.54066 D19 -0.58903 0.00006 0.00000 0.02330 0.02329 -0.56573 D20 0.76712 0.00013 0.00000 0.03156 0.03157 0.79869 D21 -1.24892 0.00007 0.00000 0.03133 0.03131 -1.21761 D22 2.93127 0.00011 0.00000 0.02793 0.02792 2.95919 D23 -0.99937 0.00018 0.00000 0.02908 0.02909 -0.97028 D24 -3.01541 0.00012 0.00000 0.02885 0.02884 -2.98657 D25 1.16478 0.00016 0.00000 0.02545 0.02544 1.19022 D26 0.99585 -0.00004 0.00000 0.00519 0.00520 1.00106 D27 -3.06101 0.00010 0.00000 0.00768 0.00766 -3.05335 D28 -0.95203 0.00032 0.00000 0.00661 0.00661 -0.94542 D29 3.11757 -0.00006 0.00000 0.00725 0.00728 3.12485 D30 -0.93930 0.00009 0.00000 0.00973 0.00974 -0.92956 D31 1.16968 0.00030 0.00000 0.00867 0.00869 1.17837 D32 -1.11062 -0.00030 0.00000 0.00157 0.00164 -1.10898 D33 1.11570 -0.00015 0.00000 0.00405 0.00409 1.11979 D34 -3.05851 0.00006 0.00000 0.00299 0.00305 -3.05546 D35 0.54009 -0.00019 0.00000 0.01931 0.01931 0.55940 D36 -1.56786 -0.00013 0.00000 0.02021 0.02022 -1.54763 D37 2.69944 -0.00022 0.00000 0.01982 0.01981 2.71926 D38 -2.99321 0.00009 0.00000 0.02385 0.02386 -2.96935 D39 1.18202 0.00015 0.00000 0.02476 0.02477 1.20680 D40 -0.83386 0.00006 0.00000 0.02437 0.02436 -0.80950 D41 -1.22331 0.00012 0.00000 0.02488 0.02488 -1.19842 D42 2.95193 0.00018 0.00000 0.02579 0.02580 2.97772 D43 0.93604 0.00009 0.00000 0.02540 0.02539 0.96143 D44 -1.01352 0.00013 0.00000 0.00727 0.00724 -1.00628 D45 3.04004 0.00022 0.00000 0.00833 0.00834 3.04837 D46 0.93592 0.00008 0.00000 0.00459 0.00457 0.94049 D47 -3.13001 -0.00022 0.00000 0.00006 0.00003 -3.12998 D48 0.92355 -0.00012 0.00000 0.00112 0.00113 0.92468 D49 -1.18056 -0.00027 0.00000 -0.00262 -0.00264 -1.18320 D50 1.10220 -0.00022 0.00000 0.00202 0.00196 1.10417 D51 -1.12742 -0.00013 0.00000 0.00308 0.00306 -1.12436 D52 3.05165 -0.00027 0.00000 -0.00066 -0.00071 3.05094 D53 0.03500 -0.00007 0.00000 -0.03048 -0.03049 0.00451 D54 2.12774 0.00000 0.00000 -0.03222 -0.03224 2.09551 D55 -2.12611 -0.00003 0.00000 -0.03056 -0.03055 -2.15666 D56 2.20075 -0.00009 0.00000 -0.03452 -0.03454 2.16621 D57 -1.98969 -0.00002 0.00000 -0.03626 -0.03629 -2.02598 D58 0.03964 -0.00004 0.00000 -0.03460 -0.03460 0.00505 D59 -2.05043 -0.00014 0.00000 -0.03558 -0.03557 -2.08600 D60 0.04232 -0.00007 0.00000 -0.03732 -0.03732 0.00500 D61 2.07165 -0.00010 0.00000 -0.03566 -0.03563 2.03602 D62 0.00720 0.00004 0.00000 0.00214 0.00214 0.00934 D63 -3.12637 0.00001 0.00000 0.00259 0.00259 -3.12378 D64 -0.00830 0.00001 0.00000 -0.00055 -0.00054 -0.00884 D65 3.12448 0.00001 0.00000 0.00069 0.00069 3.12517 D66 0.01051 0.00006 0.00000 -0.00731 -0.00731 0.00320 D67 1.78659 -0.00005 0.00000 -0.00892 -0.00893 1.77766 D68 -1.86101 0.00012 0.00000 0.00135 0.00133 -1.85969 D69 -1.75259 -0.00004 0.00000 -0.01435 -0.01433 -1.76691 D70 0.02350 -0.00014 0.00000 -0.01595 -0.01595 0.00755 D71 2.65908 0.00003 0.00000 -0.00569 -0.00569 2.65339 D72 1.86974 0.00001 0.00000 -0.00608 -0.00606 1.86368 D73 -2.63736 -0.00010 0.00000 -0.00769 -0.00768 -2.64504 D74 -0.00178 0.00008 0.00000 0.00258 0.00258 0.00080 D75 1.95253 -0.00005 0.00000 -0.00443 -0.00445 1.94808 D76 -1.19923 -0.00001 0.00000 -0.00497 -0.00499 -1.20421 D77 -0.00328 -0.00007 0.00000 -0.00299 -0.00299 -0.00626 D78 3.12815 -0.00003 0.00000 -0.00353 -0.00353 3.12463 D79 -2.69588 -0.00001 0.00000 0.00382 0.00382 -2.69206 D80 0.43555 0.00003 0.00000 0.00328 0.00328 0.43883 D81 -1.94888 -0.00002 0.00000 -0.00108 -0.00108 -1.94996 D82 1.20380 -0.00002 0.00000 -0.00259 -0.00259 1.20121 D83 0.00625 -0.00005 0.00000 -0.00133 -0.00134 0.00492 D84 -3.12425 -0.00004 0.00000 -0.00284 -0.00285 -3.12710 D85 2.67779 0.00004 0.00000 0.00639 0.00640 2.68420 D86 -0.45271 0.00005 0.00000 0.00488 0.00489 -0.44782 Item Value Threshold Converged? Maximum Force 0.003702 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.060070 0.001800 NO RMS Displacement 0.012819 0.001200 NO Predicted change in Energy=-8.652937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658436 1.536353 0.042766 2 1 0 -2.755077 1.554500 -0.049256 3 6 0 -0.952213 2.715328 0.295497 4 1 0 -1.487355 3.670641 0.406868 5 6 0 -0.934856 0.393654 -0.289688 6 1 0 -1.458048 -0.499763 -0.668066 7 6 0 0.437190 2.684986 0.198380 8 1 0 1.011267 3.625911 0.215858 9 6 0 0.410815 0.166136 0.309529 10 1 0 1.016046 -0.512587 -0.348349 11 1 0 0.259351 -0.383211 1.280871 12 6 0 1.181902 1.451218 0.580175 13 1 0 1.407484 1.520086 1.681281 14 1 0 2.172887 1.420994 0.054013 15 8 0 -1.494946 2.907466 -2.967027 16 6 0 -0.171357 1.118215 -2.181367 17 6 0 0.537087 2.308472 -1.926586 18 1 0 0.265273 0.130801 -2.350591 19 1 0 1.623690 2.411618 -1.869124 20 6 0 -1.448772 1.504442 -2.842062 21 6 0 -0.303280 3.430855 -2.428983 22 8 0 -2.407968 0.891638 -3.282845 23 8 0 -0.177636 4.643928 -2.476975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100645 0.000000 3 C 1.397356 2.171795 0.000000 4 H 2.171871 2.508629 1.100638 0.000000 5 C 1.392786 2.172228 2.394350 3.395451 0.000000 6 H 2.165919 2.507032 3.394279 4.306810 1.102313 7 C 2.394832 3.395570 1.393124 2.172293 2.714944 8 H 3.394632 4.306550 2.165816 2.506311 3.806633 9 C 2.496088 3.475508 2.890747 3.986737 1.490522 10 H 3.391752 4.310879 3.835103 4.933231 2.151914 11 H 2.982539 3.822400 3.469840 4.499842 2.120450 12 C 2.891985 3.988315 2.496691 3.475746 2.521065 13 H 3.476329 4.508088 2.986163 3.824802 3.261920 14 H 3.833076 4.930854 3.391146 4.310776 3.291144 15 O 3.311425 3.454248 3.312935 3.459142 3.714983 16 C 2.707953 3.378143 3.048829 3.865965 2.164802 17 C 3.048744 3.864089 2.705772 3.376222 2.917633 18 H 3.377039 4.055315 3.894077 4.817235 2.399318 19 H 3.897918 4.818731 3.378328 4.055105 3.621182 20 C 2.892613 3.083618 3.399572 3.905054 2.830649 21 C 3.396341 3.898091 2.890654 3.082463 3.768297 22 O 3.469459 3.319031 4.271955 4.710028 3.372987 23 O 4.266016 4.699105 3.464978 3.313488 4.839673 6 7 8 9 10 6 H 0.000000 7 C 3.805953 0.000000 8 H 4.888765 1.102366 0.000000 9 C 2.211733 2.521438 3.512742 0.000000 10 H 2.494699 3.295218 4.176784 1.122397 0.000000 11 H 2.600269 3.258411 4.215767 1.126157 1.801023 12 C 3.511946 1.490821 2.211591 1.522911 2.178576 13 H 4.220248 2.120720 2.595949 2.169846 2.899031 14 H 4.170659 2.152013 2.497442 2.178269 2.288867 15 O 4.110449 3.715165 4.114368 4.677888 4.985912 16 C 2.561934 2.913468 3.665219 2.729458 2.725692 17 C 3.667508 2.160376 2.559406 3.099316 3.267814 18 H 2.489646 3.612571 4.399882 2.664333 2.233065 19 H 4.406335 2.399393 2.489322 3.355560 3.351561 20 C 2.956887 3.767602 4.461311 3.896364 4.045039 21 C 4.459156 2.829780 2.959943 4.320621 4.649774 22 O 3.110533 4.840450 5.604314 4.623531 4.723028 23 O 5.600818 3.372387 3.114675 5.306741 5.704873 11 12 13 14 15 11 H 0.000000 12 C 2.169610 0.000000 13 H 2.258556 1.126084 0.000000 14 H 2.902061 1.122413 1.801017 0.000000 15 O 5.652500 4.676411 5.652937 4.978884 0.000000 16 C 3.798273 3.093269 4.192169 3.253318 2.360206 17 C 4.196437 2.726632 3.794186 2.717763 2.360184 18 H 3.667664 3.342618 4.414833 3.329520 3.344883 19 H 4.426620 2.667697 3.667008 2.231907 3.343224 20 C 4.845565 4.316825 5.349679 4.637955 1.409335 21 C 5.350390 3.896121 4.844793 4.041808 1.408366 22 O 5.437586 5.303133 6.292469 5.692018 2.235377 23 O 6.291621 4.624706 5.437103 4.724210 2.234001 16 17 18 19 20 16 C 0.000000 17 C 1.408374 0.000000 18 H 1.092826 2.235154 0.000000 19 H 2.234408 1.092999 2.698005 0.000000 20 C 1.489120 2.329848 2.250864 3.348073 0.000000 21 C 2.329597 1.489417 3.349591 2.250666 2.279002 22 O 2.503402 3.538390 2.931585 4.534667 1.220605 23 O 3.538090 2.503620 4.536569 2.932144 3.406677 21 22 23 21 C 0.000000 22 O 3.406818 0.000000 23 O 1.220507 4.438861 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 0.845403 -0.694927 1.437600 2 1 0 0.347235 -1.248219 2.248228 3 6 0 0.846147 0.702424 1.434120 4 1 0 0.350698 1.260403 2.243190 5 6 0 1.303580 -1.356552 0.300860 6 1 0 1.151872 -2.443382 0.196557 7 6 0 1.302247 1.358380 0.292853 8 1 0 1.153316 2.445370 0.185703 9 6 0 2.402950 -0.762643 -0.511737 10 1 0 2.357801 -1.150995 -1.563839 11 1 0 3.376976 -1.126449 -0.079128 12 6 0 2.400230 0.760248 -0.519069 13 1 0 3.374886 1.132051 -0.094954 14 1 0 2.348387 1.137827 -1.574795 15 8 0 -2.154389 -0.001265 0.218741 16 6 0 -0.276815 -0.703954 -1.026858 17 6 0 -0.278085 0.704419 -1.027038 18 1 0 0.146207 -1.349142 -1.800844 19 1 0 0.138476 1.348848 -1.805392 20 6 0 -1.465770 -1.140605 -0.243786 21 6 0 -1.467645 1.138396 -0.242835 22 8 0 -1.947551 -2.221136 0.056571 23 8 0 -1.950474 2.217723 0.059765 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577842 0.8583300 0.6511148 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6394512581 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000643 0.000565 0.002565 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515027437688E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-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 -0.000028957 0.000116590 0.000012833 2 1 0.000003463 -0.000001568 0.000006773 3 6 -0.000004209 0.000041461 0.000004194 4 1 -0.000006081 0.000002540 -0.000050142 5 6 0.000136240 -0.000028010 0.000006122 6 1 -0.000029958 -0.000003461 0.000046753 7 6 0.000005100 -0.000225154 0.000218466 8 1 -0.000010639 -0.000001049 -0.000024282 9 6 -0.000046644 -0.000021581 -0.000013830 10 1 0.000014125 0.000019538 -0.000009197 11 1 -0.000012010 -0.000037602 -0.000024856 12 6 -0.000014116 0.000148602 -0.000060601 13 1 0.000009081 -0.000003410 0.000004302 14 1 0.000015765 0.000012674 0.000009230 15 8 -0.000365082 -0.000479458 -0.000136049 16 6 -0.000137569 -0.000006641 0.000058343 17 6 0.000014761 -0.000075328 -0.000159017 18 1 0.000038578 0.000024686 -0.000091069 19 1 -0.000018084 0.000036197 0.000092655 20 6 -0.000004855 0.000016930 -0.000061110 21 6 0.000227344 0.000071133 0.000100759 22 8 0.000082405 0.000140517 0.000058087 23 8 0.000131345 0.000252395 0.000011636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479458 RMS 0.000108389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000418013 RMS 0.000054331 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 17 19 20 25 26 28 29 30 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 --- -0.09218 0.00087 0.00388 0.00626 0.00838 Eigenvalues --- 0.01048 0.01146 0.01425 0.01862 0.02134 Eigenvalues --- 0.02322 0.02959 0.03070 0.03150 0.03292 Eigenvalues --- 0.03586 0.03611 0.03737 0.03876 0.04042 Eigenvalues --- 0.04102 0.04409 0.04503 0.04566 0.05656 Eigenvalues --- 0.05918 0.06255 0.06759 0.07206 0.07730 Eigenvalues --- 0.08890 0.10138 0.10685 0.10829 0.11340 Eigenvalues --- 0.12356 0.13553 0.15611 0.18104 0.23405 Eigenvalues --- 0.28267 0.30271 0.31105 0.33628 0.35492 Eigenvalues --- 0.38650 0.39645 0.39847 0.39993 0.40069 Eigenvalues --- 0.40432 0.40649 0.40874 0.41156 0.41468 Eigenvalues --- 0.44962 0.45074 0.48153 0.54259 0.71218 Eigenvalues --- 0.72566 0.96085 0.96861 Eigenvectors required to have negative eigenvalues: R8 R11 R2 D73 R3 1 0.60826 0.58325 0.13428 -0.13272 -0.12775 R19 D67 R5 D85 D15 1 -0.12015 -0.11854 -0.11512 0.11239 0.10460 RFO step: Lambda0=6.374169131D-08 Lambda=-9.54835369D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00648900 RMS(Int)= 0.00002558 Iteration 2 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07992 0.00000 0.00000 -0.00004 -0.00004 2.07988 R2 2.64062 -0.00005 0.00000 -0.00054 -0.00054 2.64008 R3 2.63198 0.00009 0.00000 0.00135 0.00135 2.63333 R4 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07989 R5 2.63262 -0.00001 0.00000 -0.00039 -0.00039 2.63223 R6 2.08307 0.00000 0.00000 0.00022 0.00022 2.08329 R7 2.81668 -0.00004 0.00000 0.00010 0.00011 2.81678 R8 4.09088 0.00002 0.00000 -0.00996 -0.00996 4.08093 R9 2.08317 -0.00001 0.00000 -0.00011 -0.00011 2.08306 R10 2.81724 -0.00012 0.00000 -0.00122 -0.00122 2.81602 R11 4.08252 0.00007 0.00000 0.00813 0.00812 4.09064 R12 2.12102 0.00000 0.00000 0.00018 0.00018 2.12120 R13 2.12813 0.00000 0.00000 -0.00019 -0.00019 2.12794 R14 2.87789 0.00003 0.00000 0.00006 0.00007 2.87795 R15 2.12799 0.00001 0.00000 0.00016 0.00016 2.12815 R16 2.12105 0.00001 0.00000 0.00002 0.00002 2.12107 R17 2.66326 -0.00021 0.00000 -0.00183 -0.00183 2.66142 R18 2.66143 0.00042 0.00000 0.00272 0.00272 2.66414 R19 2.66144 0.00003 0.00000 0.00032 0.00031 2.66175 R20 2.06514 0.00001 0.00000 0.00050 0.00050 2.06564 R21 2.81403 -0.00004 0.00000 0.00046 0.00046 2.81449 R22 2.06547 -0.00001 0.00000 -0.00028 -0.00028 2.06519 R23 2.81459 0.00003 0.00000 -0.00054 -0.00054 2.81405 R24 2.30661 -0.00016 0.00000 -0.00024 -0.00024 2.30637 R25 2.30642 0.00026 0.00000 0.00029 0.00029 2.30671 A1 2.09991 0.00001 0.00000 0.00047 0.00048 2.10039 A2 2.10738 0.00001 0.00000 -0.00079 -0.00079 2.10659 A3 2.06329 -0.00002 0.00000 0.00026 0.00025 2.06355 A4 2.10005 0.00000 0.00000 0.00013 0.00013 2.10018 A5 2.06356 -0.00001 0.00000 -0.00076 -0.00076 2.06280 A6 2.10699 0.00001 0.00000 0.00038 0.00038 2.10737 A7 2.09476 0.00000 0.00000 -0.00194 -0.00195 2.09281 A8 2.09244 0.00001 0.00000 0.00063 0.00062 2.09306 A9 1.68827 0.00000 0.00000 0.00108 0.00109 1.68936 A10 2.02950 -0.00001 0.00000 -0.00050 -0.00049 2.02901 A11 1.70996 -0.00001 0.00000 0.00291 0.00291 1.71287 A12 1.65487 0.00001 0.00000 0.00075 0.00074 1.65561 A13 2.09403 -0.00003 0.00000 0.00040 0.00039 2.09442 A14 2.09251 0.00007 0.00000 0.00022 0.00022 2.09273 A15 1.68956 -0.00001 0.00000 -0.00279 -0.00278 1.68677 A16 2.02882 -0.00002 0.00000 0.00043 0.00044 2.02926 A17 1.71153 -0.00001 0.00000 -0.00128 -0.00128 1.71025 A18 1.65547 0.00000 0.00000 0.00146 0.00145 1.65692 A19 1.92143 0.00000 0.00000 0.00014 0.00015 1.92158 A20 1.87527 -0.00001 0.00000 0.00033 0.00033 1.87560 A21 1.98205 -0.00001 0.00000 0.00016 0.00014 1.98219 A22 1.85782 0.00000 0.00000 -0.00045 -0.00045 1.85737 A23 1.91922 0.00000 0.00000 -0.00157 -0.00156 1.91766 A24 1.90333 0.00001 0.00000 0.00142 0.00143 1.90476 A25 1.98220 -0.00001 0.00000 -0.00047 -0.00050 1.98171 A26 1.87535 0.00000 0.00000 -0.00043 -0.00042 1.87493 A27 1.92119 0.00000 0.00000 0.00065 0.00066 1.92186 A28 1.90372 0.00000 0.00000 0.00031 0.00032 1.90404 A29 1.91878 0.00001 0.00000 -0.00001 0.00000 1.91878 A30 1.85788 -0.00001 0.00000 -0.00004 -0.00005 1.85784 A31 1.88427 0.00001 0.00000 0.00016 0.00016 1.88443 A32 1.87779 -0.00004 0.00000 -0.00098 -0.00099 1.87680 A33 1.54460 0.00004 0.00000 0.00459 0.00460 1.54921 A34 1.74362 0.00001 0.00000 0.00475 0.00475 1.74838 A35 2.20265 -0.00002 0.00000 -0.00238 -0.00240 2.20026 A36 1.86771 0.00004 0.00000 -0.00049 -0.00049 1.86723 A37 2.10410 -0.00003 0.00000 -0.00128 -0.00131 2.10279 A38 1.87755 0.00000 0.00000 0.00073 0.00072 1.87828 A39 1.54861 -0.00003 0.00000 -0.00505 -0.00505 1.54356 A40 1.74605 0.00001 0.00000 -0.00059 -0.00059 1.74546 A41 2.20104 0.00002 0.00000 0.00233 0.00232 2.20336 A42 1.86714 0.00001 0.00000 0.00073 0.00074 1.86788 A43 2.10313 -0.00002 0.00000 -0.00047 -0.00048 2.10264 A44 1.90250 0.00006 0.00000 0.00058 0.00058 1.90308 A45 2.02866 -0.00011 0.00000 -0.00084 -0.00084 2.02782 A46 2.35198 0.00005 0.00000 0.00027 0.00027 2.35225 A47 1.90310 -0.00012 0.00000 -0.00097 -0.00097 1.90213 A48 2.02801 0.00018 0.00000 0.00100 0.00100 2.02901 A49 2.35204 -0.00006 0.00000 -0.00004 -0.00004 2.35200 D1 0.00258 -0.00003 0.00000 -0.00712 -0.00712 -0.00455 D2 -2.97048 -0.00003 0.00000 -0.00550 -0.00550 -2.97597 D3 2.97553 -0.00002 0.00000 -0.00758 -0.00758 2.96795 D4 0.00248 -0.00002 0.00000 -0.00596 -0.00596 -0.00348 D5 0.02052 -0.00001 0.00000 -0.00478 -0.00478 0.01574 D6 -2.72336 -0.00001 0.00000 0.00050 0.00050 -2.72287 D7 1.82290 -0.00002 0.00000 -0.00117 -0.00117 1.82173 D8 -2.95169 -0.00002 0.00000 -0.00445 -0.00445 -2.95613 D9 0.58762 -0.00001 0.00000 0.00084 0.00083 0.58845 D10 -1.14930 -0.00003 0.00000 -0.00083 -0.00083 -1.15014 D11 2.95451 0.00000 0.00000 -0.00238 -0.00238 2.95213 D12 -0.58875 0.00002 0.00000 0.00068 0.00069 -0.58806 D13 1.14966 0.00003 0.00000 0.00076 0.00076 1.15042 D14 -0.01785 0.00000 0.00000 -0.00072 -0.00072 -0.01857 D15 2.72208 0.00002 0.00000 0.00234 0.00235 2.72443 D16 -1.82269 0.00003 0.00000 0.00242 0.00242 -1.82027 D17 -2.72623 0.00001 0.00000 0.01105 0.01106 -2.71517 D18 1.54066 0.00002 0.00000 0.01133 0.01133 1.55199 D19 -0.56573 0.00002 0.00000 0.00922 0.00922 -0.55651 D20 0.79869 0.00002 0.00000 0.01648 0.01648 0.81517 D21 -1.21761 0.00003 0.00000 0.01676 0.01676 -1.20085 D22 2.95919 0.00002 0.00000 0.01464 0.01465 2.97383 D23 -0.97028 0.00003 0.00000 0.01289 0.01290 -0.95738 D24 -2.98657 0.00004 0.00000 0.01317 0.01317 -2.97340 D25 1.19022 0.00003 0.00000 0.01106 0.01106 1.20128 D26 1.00106 0.00002 0.00000 0.00476 0.00476 1.00582 D27 -3.05335 0.00000 0.00000 0.00375 0.00374 -3.04961 D28 -0.94542 -0.00003 0.00000 0.00365 0.00365 -0.94177 D29 3.12485 0.00001 0.00000 0.00366 0.00366 3.12851 D30 -0.92956 -0.00001 0.00000 0.00265 0.00264 -0.92692 D31 1.17837 -0.00003 0.00000 0.00255 0.00256 1.18093 D32 -1.10898 0.00000 0.00000 0.00379 0.00380 -1.10518 D33 1.11979 -0.00001 0.00000 0.00278 0.00278 1.12257 D34 -3.05546 -0.00004 0.00000 0.00268 0.00270 -3.05277 D35 0.55940 -0.00001 0.00000 0.00944 0.00943 0.56884 D36 -1.54763 0.00000 0.00000 0.00963 0.00963 -1.53800 D37 2.71926 0.00000 0.00000 0.00958 0.00958 2.72884 D38 -2.96935 0.00001 0.00000 0.01239 0.01239 -2.95697 D39 1.20680 0.00001 0.00000 0.01258 0.01259 1.21938 D40 -0.80950 0.00002 0.00000 0.01253 0.01253 -0.79696 D41 -1.19842 -0.00001 0.00000 0.01178 0.01177 -1.18665 D42 2.97772 0.00000 0.00000 0.01197 0.01197 2.98970 D43 0.96143 0.00000 0.00000 0.01192 0.01192 0.97335 D44 -1.00628 -0.00004 0.00000 0.00335 0.00334 -1.00294 D45 3.04837 -0.00004 0.00000 0.00263 0.00263 3.05101 D46 0.94049 -0.00002 0.00000 0.00413 0.00413 0.94462 D47 -3.12998 0.00000 0.00000 0.00390 0.00389 -3.12609 D48 0.92468 -0.00001 0.00000 0.00318 0.00318 0.92786 D49 -1.18320 0.00002 0.00000 0.00468 0.00468 -1.17852 D50 1.10417 0.00003 0.00000 0.00338 0.00336 1.10753 D51 -1.12436 0.00002 0.00000 0.00266 0.00265 -1.12171 D52 3.05094 0.00005 0.00000 0.00417 0.00415 3.05509 D53 0.00451 0.00001 0.00000 -0.01289 -0.01289 -0.00838 D54 2.09551 0.00000 0.00000 -0.01352 -0.01353 2.08198 D55 -2.15666 0.00000 0.00000 -0.01340 -0.01340 -2.17006 D56 2.16621 0.00001 0.00000 -0.01380 -0.01380 2.15241 D57 -2.02598 0.00000 0.00000 -0.01443 -0.01443 -2.04041 D58 0.00505 0.00000 0.00000 -0.01431 -0.01431 -0.00926 D59 -2.08600 0.00001 0.00000 -0.01441 -0.01440 -2.10040 D60 0.00500 0.00001 0.00000 -0.01504 -0.01504 -0.01004 D61 2.03602 0.00001 0.00000 -0.01491 -0.01491 2.02111 D62 0.00934 0.00000 0.00000 -0.00144 -0.00144 0.00790 D63 -3.12378 -0.00001 0.00000 -0.00269 -0.00269 -3.12647 D64 -0.00884 0.00000 0.00000 0.00112 0.00112 -0.00772 D65 3.12517 -0.00001 0.00000 0.00034 0.00034 3.12552 D66 0.00320 0.00000 0.00000 -0.00532 -0.00532 -0.00213 D67 1.77766 -0.00003 0.00000 -0.01032 -0.01033 1.76732 D68 -1.85969 -0.00003 0.00000 -0.00526 -0.00527 -1.86495 D69 -1.76691 -0.00001 0.00000 -0.00950 -0.00949 -1.77641 D70 0.00755 -0.00004 0.00000 -0.01450 -0.01450 -0.00695 D71 2.65339 -0.00003 0.00000 -0.00944 -0.00944 2.64395 D72 1.86368 0.00001 0.00000 -0.00058 -0.00058 1.86310 D73 -2.64504 -0.00002 0.00000 -0.00558 -0.00559 -2.65063 D74 0.00080 -0.00001 0.00000 -0.00052 -0.00052 0.00028 D75 1.94808 -0.00001 0.00000 0.00190 0.00190 1.94998 D76 -1.20421 -0.00001 0.00000 0.00348 0.00348 -1.20074 D77 -0.00626 0.00001 0.00000 0.00122 0.00122 -0.00504 D78 3.12463 0.00001 0.00000 0.00280 0.00280 3.12743 D79 -2.69206 0.00003 0.00000 0.00992 0.00992 -2.68214 D80 0.43883 0.00003 0.00000 0.01150 0.01150 0.45033 D81 -1.94996 0.00000 0.00000 -0.00114 -0.00114 -1.95110 D82 1.20121 0.00000 0.00000 -0.00017 -0.00016 1.20105 D83 0.00492 0.00001 0.00000 -0.00035 -0.00035 0.00457 D84 -3.12710 0.00001 0.00000 0.00062 0.00062 -3.12648 D85 2.68420 0.00003 0.00000 0.00529 0.00529 2.68949 D86 -0.44782 0.00003 0.00000 0.00627 0.00626 -0.44156 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.031446 0.001800 NO RMS Displacement 0.006490 0.001200 NO Predicted change in Energy=-4.769667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.656993 1.536296 0.044220 2 1 0 -2.753864 1.551913 -0.045231 3 6 0 -0.952446 2.716374 0.294880 4 1 0 -1.488354 3.671883 0.400665 5 6 0 -0.932112 0.394194 -0.290436 6 1 0 -1.457256 -0.500600 -0.663158 7 6 0 0.436949 2.685860 0.200691 8 1 0 1.011099 3.626740 0.214129 9 6 0 0.415325 0.167602 0.305293 10 1 0 1.023843 -0.500846 -0.360193 11 1 0 0.268056 -0.393064 1.270681 12 6 0 1.180878 1.453720 0.586723 13 1 0 1.395111 1.520936 1.690283 14 1 0 2.177259 1.426790 0.070653 15 8 0 -1.494195 2.908082 -2.969989 16 6 0 -0.177395 1.115461 -2.180875 17 6 0 0.535396 2.303660 -1.927701 18 1 0 0.258498 0.128538 -2.356442 19 1 0 1.621789 2.404572 -1.865304 20 6 0 -1.453591 1.506146 -2.841854 21 6 0 -0.299844 3.428827 -2.431570 22 8 0 -2.416416 0.897197 -3.279711 23 8 0 -0.168692 4.641397 -2.481436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100624 0.000000 3 C 1.397069 2.171809 0.000000 4 H 2.171687 2.508907 1.100630 0.000000 5 C 1.393500 2.172376 2.394896 3.395625 0.000000 6 H 2.165462 2.505161 3.394347 4.306077 1.102431 7 C 2.393862 3.395233 1.392918 2.172332 2.714271 8 H 3.393749 4.306637 2.165824 2.506811 3.805260 9 C 2.497195 3.476052 2.892601 3.989119 1.490578 10 H 3.391221 4.310926 3.832146 4.929676 2.152144 11 H 2.988721 3.827083 3.480003 4.512838 2.120676 12 C 2.890439 3.986377 2.496104 3.475581 2.521255 13 H 3.467722 4.497440 2.981149 3.821527 3.257110 14 H 3.835906 4.934072 3.392397 4.311157 3.296184 15 O 3.315684 3.461239 3.315059 3.456115 3.716931 16 C 2.705062 3.374857 3.048440 3.862416 2.159533 17 C 3.046947 3.863683 2.706265 3.374742 2.912091 18 H 3.378471 4.054875 3.897793 4.817512 2.399271 19 H 3.892376 4.815188 3.374951 4.051380 3.611680 20 C 2.893390 3.084462 3.399249 3.899430 2.831627 21 C 3.398980 3.903798 2.892578 3.081101 3.767388 22 O 3.468961 3.317286 4.269697 4.701632 3.375194 23 O 4.270320 4.707773 3.468128 3.314811 4.839630 6 7 8 9 10 6 H 0.000000 7 C 3.806281 0.000000 8 H 4.888490 1.102308 0.000000 9 C 2.211550 2.520522 3.511252 0.000000 10 H 2.499528 3.288485 4.167370 1.122493 0.000000 11 H 2.593839 3.263921 4.222231 1.126058 1.800716 12 C 3.513021 1.490175 2.211259 1.522948 2.177530 13 H 4.214415 2.119908 2.600174 2.170182 2.903428 14 H 4.178877 2.151940 2.494051 2.178307 2.287308 15 O 4.116059 3.719128 4.114800 4.678031 4.977182 16 C 2.559914 2.918121 3.668117 2.725947 2.714831 17 C 3.665188 2.164676 2.562083 3.092479 3.249756 18 H 2.491351 3.620866 4.405866 2.666637 2.228651 19 H 4.400647 2.398187 2.488107 3.342316 3.326312 20 C 2.962053 3.771332 4.462134 3.897317 4.040339 21 C 4.461757 2.832607 2.959301 4.317114 4.635200 22 O 3.117719 4.842954 5.604032 4.626372 4.723716 23 O 5.604164 3.374127 3.112476 5.302997 5.688978 11 12 13 14 15 11 H 0.000000 12 C 2.170633 0.000000 13 H 2.260468 1.126170 0.000000 14 H 2.897756 1.122422 1.801061 0.000000 15 O 5.655650 4.682029 5.656006 4.991925 0.000000 16 C 3.793062 3.101439 4.197982 3.272721 2.360117 17 C 4.192068 2.731552 3.800207 2.730940 2.360282 18 H 3.664448 3.356950 4.427939 3.355279 3.342789 19 H 4.415173 2.666638 3.670748 2.238868 3.344131 20 C 4.846031 4.324155 5.353091 4.655327 1.408365 21 C 5.351264 3.899190 4.847947 4.050347 1.409804 22 O 5.438495 5.310325 6.294254 5.710277 2.233848 23 O 6.294039 4.625605 5.439301 4.727615 2.236073 16 17 18 19 20 16 C 0.000000 17 C 1.408540 0.000000 18 H 1.093089 2.234200 0.000000 19 H 2.235723 1.092852 2.698168 0.000000 20 C 1.489363 2.329758 2.250484 3.349445 0.000000 21 C 2.330129 1.489131 3.348029 2.249984 2.279510 22 O 2.503656 3.538257 2.932307 4.536499 1.220479 23 O 3.538733 2.503472 4.534756 2.930670 3.407442 21 22 23 21 C 0.000000 22 O 3.407106 0.000000 23 O 1.220661 4.439430 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 0.845953 -0.700105 1.435233 2 1 0 0.349631 -1.256251 2.245009 3 6 0 0.847223 0.696963 1.436238 4 1 0 0.348169 1.252655 2.244655 5 6 0 1.300845 -1.358894 0.294657 6 1 0 1.151064 -2.446205 0.191342 7 6 0 1.307266 1.355368 0.298221 8 1 0 1.157594 2.442281 0.191920 9 6 0 2.398929 -0.764301 -0.519282 10 1 0 2.343509 -1.140640 -1.575353 11 1 0 3.373308 -1.140134 -0.098162 12 6 0 2.406314 0.758612 -0.512087 13 1 0 3.380311 1.120228 -0.077551 14 1 0 2.364386 1.146547 -1.564503 15 8 0 -2.156524 0.003518 0.217118 16 6 0 -0.279105 -0.705840 -1.024761 17 6 0 -0.275882 0.702696 -1.025971 18 1 0 0.136531 -1.350972 -1.803155 19 1 0 0.147062 1.347175 -1.800627 20 6 0 -1.470578 -1.137498 -0.242287 21 6 0 -1.464723 1.142004 -0.244194 22 8 0 -1.955386 -2.215760 0.060833 23 8 0 -1.944218 2.223653 0.056026 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580306 0.8576666 0.6506157 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.5916823581 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000550 -0.000031 0.001216 Ang= -0.15 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) = -0.514997992566E-01 A.U. after 14 cycles NFock= 13 Conv=0.24D-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 -0.000026781 -0.000252712 -0.000048369 2 1 -0.000003658 0.000019104 -0.000014301 3 6 -0.000116499 -0.000013006 -0.000107327 4 1 0.000000727 -0.000004731 0.000091161 5 6 -0.000156436 0.000205061 0.000099216 6 1 0.000082225 0.000015547 -0.000074783 7 6 0.000053942 0.000219037 -0.000231543 8 1 -0.000010339 0.000050009 0.000031012 9 6 0.000095713 -0.000102000 -0.000042074 10 1 -0.000078379 -0.000076288 -0.000011618 11 1 0.000025809 0.000078368 0.000051412 12 6 0.000021343 -0.000135304 0.000032723 13 1 0.000024583 -0.000030858 -0.000007589 14 1 -0.000027137 0.000028375 -0.000032753 15 8 0.000536900 0.000781250 0.000254612 16 6 0.000173039 -0.000076599 -0.000010459 17 6 0.000045921 0.000301231 0.000258265 18 1 -0.000089937 -0.000011008 0.000064517 19 1 0.000033649 -0.000138924 -0.000093807 20 6 0.000074829 -0.000064243 0.000140117 21 6 -0.000302031 -0.000123951 -0.000182244 22 8 -0.000177871 -0.000281161 -0.000119762 23 8 -0.000179611 -0.000387194 -0.000046405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000781250 RMS 0.000172118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615799 RMS 0.000088299 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 11 13 14 17 18 19 20 23 25 26 28 29 30 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 --- -0.09263 0.00061 0.00399 0.00812 0.00865 Eigenvalues --- 0.01046 0.01153 0.01412 0.01841 0.02132 Eigenvalues --- 0.02336 0.02956 0.03067 0.03159 0.03312 Eigenvalues --- 0.03581 0.03615 0.03739 0.03871 0.04048 Eigenvalues --- 0.04101 0.04421 0.04506 0.04577 0.05633 Eigenvalues --- 0.05955 0.06251 0.06764 0.07213 0.07714 Eigenvalues --- 0.08897 0.10133 0.10688 0.10842 0.11314 Eigenvalues --- 0.12361 0.13563 0.15616 0.18113 0.23414 Eigenvalues --- 0.28423 0.30318 0.31145 0.33796 0.35522 Eigenvalues --- 0.38661 0.39654 0.39848 0.39996 0.40069 Eigenvalues --- 0.40433 0.40651 0.40876 0.41157 0.41494 Eigenvalues --- 0.44976 0.45090 0.48173 0.54316 0.71212 Eigenvalues --- 0.72573 0.96156 0.96954 Eigenvectors required to have negative eigenvalues: R8 R11 R2 D73 R3 1 0.60683 0.58577 0.13415 -0.13236 -0.12691 R19 D67 R5 D85 D15 1 -0.12029 -0.11962 -0.11544 0.11210 0.10375 RFO step: Lambda0=2.135649675D-07 Lambda=-1.00542094D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00371134 RMS(Int)= 0.00000925 Iteration 2 RMS(Cart)= 0.00001101 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07988 0.00001 0.00000 0.00002 0.00002 2.07990 R2 2.64008 0.00008 0.00000 0.00032 0.00032 2.64040 R3 2.63333 -0.00014 0.00000 -0.00086 -0.00086 2.63247 R4 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R5 2.63223 0.00013 0.00000 0.00024 0.00024 2.63247 R6 2.08329 -0.00003 0.00000 -0.00012 -0.00012 2.08317 R7 2.81678 0.00003 0.00000 -0.00007 -0.00007 2.81672 R8 4.08093 -0.00008 0.00000 0.00538 0.00538 4.08631 R9 2.08306 0.00004 0.00000 0.00009 0.00009 2.08315 R10 2.81602 0.00016 0.00000 0.00068 0.00068 2.81670 R11 4.09064 -0.00015 0.00000 -0.00440 -0.00441 4.08624 R12 2.12120 0.00001 0.00000 -0.00011 -0.00011 2.12110 R13 2.12794 0.00000 0.00000 0.00011 0.00011 2.12805 R14 2.87795 0.00002 0.00000 0.00005 0.00005 2.87801 R15 2.12815 0.00000 0.00000 -0.00010 -0.00010 2.12805 R16 2.12107 -0.00001 0.00000 0.00001 0.00001 2.12108 R17 2.66142 0.00038 0.00000 0.00112 0.00112 2.66254 R18 2.66414 -0.00062 0.00000 -0.00157 -0.00157 2.66257 R19 2.66175 0.00003 0.00000 -0.00014 -0.00014 2.66161 R20 2.06564 -0.00004 0.00000 -0.00029 -0.00029 2.06535 R21 2.81449 0.00001 0.00000 -0.00026 -0.00026 2.81423 R22 2.06519 0.00002 0.00000 0.00015 0.00015 2.06534 R23 2.81405 -0.00007 0.00000 0.00019 0.00019 2.81424 R24 2.30637 0.00032 0.00000 0.00017 0.00017 2.30654 R25 2.30671 -0.00040 0.00000 -0.00017 -0.00017 2.30654 A1 2.10039 -0.00003 0.00000 -0.00026 -0.00026 2.10013 A2 2.10659 0.00002 0.00000 0.00057 0.00057 2.10716 A3 2.06355 0.00001 0.00000 -0.00029 -0.00029 2.06326 A4 2.10018 0.00001 0.00000 -0.00009 -0.00009 2.10009 A5 2.06280 -0.00001 0.00000 0.00049 0.00049 2.06329 A6 2.10737 0.00000 0.00000 -0.00024 -0.00024 2.10714 A7 2.09281 -0.00003 0.00000 0.00121 0.00121 2.09402 A8 2.09306 0.00008 0.00000 -0.00014 -0.00014 2.09292 A9 1.68936 0.00003 0.00000 -0.00066 -0.00066 1.68870 A10 2.02901 -0.00004 0.00000 -0.00003 -0.00002 2.02898 A11 1.71287 0.00002 0.00000 -0.00172 -0.00172 1.71115 A12 1.65561 -0.00008 0.00000 -0.00033 -0.00033 1.65528 A13 2.09442 0.00002 0.00000 -0.00041 -0.00041 2.09401 A14 2.09273 -0.00005 0.00000 0.00006 0.00006 2.09278 A15 1.68677 0.00004 0.00000 0.00201 0.00201 1.68878 A16 2.02926 0.00003 0.00000 -0.00018 -0.00017 2.02909 A17 1.71025 0.00002 0.00000 0.00080 0.00080 1.71105 A18 1.65692 -0.00007 0.00000 -0.00151 -0.00152 1.65540 A19 1.92158 -0.00005 0.00000 -0.00031 -0.00031 1.92127 A20 1.87560 0.00005 0.00000 -0.00010 -0.00010 1.87550 A21 1.98219 -0.00003 0.00000 -0.00020 -0.00021 1.98198 A22 1.85737 0.00000 0.00000 0.00031 0.00031 1.85768 A23 1.91766 0.00008 0.00000 0.00125 0.00126 1.91891 A24 1.90476 -0.00004 0.00000 -0.00097 -0.00097 1.90379 A25 1.98171 0.00002 0.00000 0.00031 0.00030 1.98200 A26 1.87493 0.00004 0.00000 0.00041 0.00041 1.87534 A27 1.92186 -0.00006 0.00000 -0.00053 -0.00053 1.92133 A28 1.90404 -0.00005 0.00000 -0.00026 -0.00025 1.90379 A29 1.91878 0.00004 0.00000 0.00011 0.00012 1.91890 A30 1.85784 0.00001 0.00000 -0.00006 -0.00006 1.85778 A31 1.88443 -0.00001 0.00000 -0.00009 -0.00009 1.88434 A32 1.87680 0.00005 0.00000 0.00078 0.00077 1.87758 A33 1.54921 -0.00004 0.00000 -0.00261 -0.00261 1.54659 A34 1.74838 -0.00003 0.00000 -0.00267 -0.00267 1.74571 A35 2.20026 0.00005 0.00000 0.00146 0.00146 2.20171 A36 1.86723 -0.00005 0.00000 0.00028 0.00028 1.86750 A37 2.10279 0.00001 0.00000 0.00053 0.00053 2.10332 A38 1.87828 -0.00002 0.00000 -0.00068 -0.00068 1.87759 A39 1.54356 0.00006 0.00000 0.00319 0.00319 1.54675 A40 1.74546 0.00000 0.00000 0.00003 0.00003 1.74549 A41 2.20336 -0.00005 0.00000 -0.00161 -0.00162 2.20174 A42 1.86788 -0.00003 0.00000 -0.00041 -0.00040 1.86747 A43 2.10264 0.00006 0.00000 0.00069 0.00068 2.10333 A44 1.90308 -0.00010 0.00000 -0.00037 -0.00038 1.90270 A45 2.02782 0.00021 0.00000 0.00058 0.00058 2.02840 A46 2.35225 -0.00010 0.00000 -0.00021 -0.00021 2.35204 A47 1.90213 0.00019 0.00000 0.00058 0.00058 1.90271 A48 2.02901 -0.00027 0.00000 -0.00063 -0.00063 2.02838 A49 2.35200 0.00008 0.00000 0.00005 0.00005 2.35206 D1 -0.00455 0.00005 0.00000 0.00442 0.00442 -0.00013 D2 -2.97597 0.00003 0.00000 0.00336 0.00336 -2.97262 D3 2.96795 0.00005 0.00000 0.00461 0.00461 2.97256 D4 -0.00348 0.00003 0.00000 0.00356 0.00356 0.00008 D5 0.01574 0.00002 0.00000 0.00256 0.00256 0.01830 D6 -2.72287 -0.00002 0.00000 -0.00038 -0.00038 -2.72325 D7 1.82173 0.00005 0.00000 0.00043 0.00043 1.82217 D8 -2.95613 0.00002 0.00000 0.00245 0.00245 -2.95368 D9 0.58845 -0.00001 0.00000 -0.00050 -0.00050 0.58795 D10 -1.15014 0.00005 0.00000 0.00032 0.00032 -1.14982 D11 2.95213 0.00002 0.00000 0.00137 0.00137 2.95350 D12 -0.58806 0.00003 0.00000 -0.00017 -0.00017 -0.58823 D13 1.15042 -0.00004 0.00000 -0.00072 -0.00072 1.14970 D14 -0.01857 -0.00001 0.00000 0.00029 0.00029 -0.01828 D15 2.72443 0.00001 0.00000 -0.00125 -0.00124 2.72318 D16 -1.82027 -0.00006 0.00000 -0.00180 -0.00180 -1.82207 D17 -2.71517 -0.00004 0.00000 -0.00697 -0.00697 -2.72214 D18 1.55199 -0.00004 0.00000 -0.00712 -0.00712 1.54487 D19 -0.55651 0.00000 0.00000 -0.00570 -0.00570 -0.56222 D20 0.81517 -0.00007 0.00000 -0.01009 -0.01009 0.80509 D21 -1.20085 -0.00007 0.00000 -0.01024 -0.01024 -1.21109 D22 2.97383 -0.00003 0.00000 -0.00882 -0.00882 2.96501 D23 -0.95738 -0.00004 0.00000 -0.00797 -0.00797 -0.96535 D24 -2.97340 -0.00004 0.00000 -0.00812 -0.00812 -2.98152 D25 1.20128 0.00000 0.00000 -0.00670 -0.00670 1.19458 D26 1.00582 0.00001 0.00000 -0.00175 -0.00175 1.00406 D27 -3.04961 0.00006 0.00000 -0.00102 -0.00102 -3.05064 D28 -0.94177 0.00006 0.00000 -0.00121 -0.00121 -0.94297 D29 3.12851 -0.00001 0.00000 -0.00105 -0.00105 3.12746 D30 -0.92692 0.00004 0.00000 -0.00032 -0.00032 -0.92724 D31 1.18093 0.00004 0.00000 -0.00050 -0.00050 1.18043 D32 -1.10518 -0.00007 0.00000 -0.00144 -0.00143 -1.10661 D33 1.12257 -0.00002 0.00000 -0.00070 -0.00070 1.12187 D34 -3.05277 -0.00001 0.00000 -0.00089 -0.00088 -3.05365 D35 0.56884 -0.00004 0.00000 -0.00606 -0.00606 0.56277 D36 -1.53800 -0.00002 0.00000 -0.00622 -0.00621 -1.54421 D37 2.72884 -0.00002 0.00000 -0.00610 -0.00610 2.72274 D38 -2.95697 -0.00003 0.00000 -0.00760 -0.00760 -2.96456 D39 1.21938 -0.00001 0.00000 -0.00775 -0.00775 1.21163 D40 -0.79696 -0.00001 0.00000 -0.00763 -0.00763 -0.80460 D41 -1.18665 -0.00004 0.00000 -0.00751 -0.00751 -1.19416 D42 2.98970 -0.00002 0.00000 -0.00767 -0.00767 2.98203 D43 0.97335 -0.00002 0.00000 -0.00755 -0.00755 0.96580 D44 -1.00294 0.00005 0.00000 -0.00089 -0.00089 -1.00383 D45 3.05101 0.00009 0.00000 -0.00023 -0.00023 3.05077 D46 0.94462 0.00002 0.00000 -0.00154 -0.00154 0.94309 D47 -3.12609 0.00002 0.00000 -0.00112 -0.00113 -3.12721 D48 0.92786 0.00005 0.00000 -0.00046 -0.00047 0.92739 D49 -1.17852 -0.00002 0.00000 -0.00177 -0.00177 -1.18030 D50 1.10753 -0.00001 0.00000 -0.00077 -0.00078 1.10675 D51 -1.12171 0.00003 0.00000 -0.00011 -0.00012 -1.12183 D52 3.05509 -0.00004 0.00000 -0.00142 -0.00143 3.05367 D53 -0.00838 -0.00001 0.00000 0.00804 0.00804 -0.00034 D54 2.08198 0.00002 0.00000 0.00858 0.00858 2.09056 D55 -2.17006 0.00002 0.00000 0.00843 0.00843 -2.16163 D56 2.15241 -0.00004 0.00000 0.00845 0.00845 2.16087 D57 -2.04041 -0.00001 0.00000 0.00899 0.00899 -2.03142 D58 -0.00926 -0.00001 0.00000 0.00884 0.00884 -0.00042 D59 -2.10040 -0.00002 0.00000 0.00898 0.00898 -2.09142 D60 -0.01004 0.00001 0.00000 0.00952 0.00952 -0.00053 D61 2.02111 0.00001 0.00000 0.00937 0.00937 2.03048 D62 0.00790 0.00001 0.00000 0.00101 0.00101 0.00891 D63 -3.12647 0.00003 0.00000 0.00183 0.00183 -3.12464 D64 -0.00772 -0.00002 0.00000 -0.00110 -0.00110 -0.00882 D65 3.12552 -0.00001 0.00000 -0.00059 -0.00059 3.12492 D66 -0.00213 0.00000 0.00000 0.00202 0.00201 -0.00011 D67 1.76732 0.00004 0.00000 0.00493 0.00493 1.77225 D68 -1.86495 0.00003 0.00000 0.00244 0.00243 -1.86252 D69 -1.77641 -0.00001 0.00000 0.00416 0.00416 -1.77225 D70 -0.00695 0.00003 0.00000 0.00707 0.00707 0.00012 D71 2.64395 0.00001 0.00000 0.00458 0.00458 2.64853 D72 1.86310 -0.00003 0.00000 -0.00056 -0.00056 1.86255 D73 -2.65063 0.00001 0.00000 0.00236 0.00236 -2.64827 D74 0.00028 -0.00001 0.00000 -0.00014 -0.00014 0.00014 D75 1.94998 0.00003 0.00000 -0.00067 -0.00067 1.94931 D76 -1.20074 0.00001 0.00000 -0.00170 -0.00171 -1.20244 D77 -0.00504 0.00000 0.00000 -0.00053 -0.00053 -0.00557 D78 3.12743 -0.00002 0.00000 -0.00157 -0.00157 3.12586 D79 -2.68214 -0.00003 0.00000 -0.00525 -0.00525 -2.68738 D80 0.45033 -0.00005 0.00000 -0.00629 -0.00629 0.44404 D81 -1.95110 0.00005 0.00000 0.00163 0.00163 -1.94947 D82 1.20105 0.00003 0.00000 0.00099 0.00099 1.20204 D83 0.00457 0.00002 0.00000 0.00077 0.00077 0.00533 D84 -3.12648 0.00000 0.00000 0.00013 0.00013 -3.12635 D85 2.68949 -0.00003 0.00000 -0.00231 -0.00231 2.68718 D86 -0.44156 -0.00005 0.00000 -0.00294 -0.00295 -0.44450 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.019923 0.001800 NO RMS Displacement 0.003711 0.001200 NO Predicted change in Energy=-4.931597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658158 1.535766 0.043310 2 1 0 -2.754885 1.552524 -0.047819 3 6 0 -0.953003 2.715409 0.295255 4 1 0 -1.488784 3.670617 0.404429 5 6 0 -0.933519 0.393666 -0.289975 6 1 0 -1.457038 -0.500633 -0.665963 7 6 0 0.436418 2.685484 0.199410 8 1 0 1.010030 3.626712 0.215271 9 6 0 0.412939 0.166835 0.307785 10 1 0 1.019360 -0.507836 -0.353226 11 1 0 0.263421 -0.386900 1.276888 12 6 0 1.181424 1.452668 0.582588 13 1 0 1.402902 1.520764 1.684607 14 1 0 2.174427 1.424348 0.060110 15 8 0 -1.494124 2.908403 -2.967811 16 6 0 -0.174142 1.117054 -2.180993 17 6 0 0.536765 2.306125 -1.927031 18 1 0 0.261627 0.129696 -2.353460 19 1 0 1.623343 2.407383 -1.867100 20 6 0 -1.451062 1.505788 -2.841409 21 6 0 -0.300741 3.430023 -2.430266 22 8 0 -2.412207 0.895007 -3.280656 23 8 0 -0.171948 4.642774 -2.479628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.397239 2.171815 0.000000 4 H 2.171793 2.508756 1.100637 0.000000 5 C 1.393044 2.172318 2.394444 3.395426 0.000000 6 H 2.165742 2.506385 3.394248 4.306515 1.102366 7 C 2.394466 3.395458 1.393044 2.172308 2.714527 8 H 3.394237 4.306513 2.165725 2.506347 3.805948 9 C 2.496670 3.475874 2.891571 3.987778 1.490543 10 H 3.391556 4.310833 3.834064 4.931966 2.151847 11 H 2.985101 3.824446 3.473847 4.504981 2.120615 12 C 2.891531 3.987721 2.496568 3.475780 2.521079 13 H 3.473351 4.504387 2.984587 3.823947 3.260090 14 H 3.834241 4.932160 3.391600 4.310846 3.293053 15 O 3.313290 3.457497 3.313255 3.457311 3.716044 16 C 2.706501 3.376434 3.048469 3.864372 2.162381 17 C 3.048505 3.864494 2.706562 3.376446 2.915337 18 H 3.377441 4.054598 3.895757 4.817469 2.399171 19 H 3.895847 4.817618 3.377604 4.054742 3.616617 20 C 2.892299 3.083227 3.398515 3.901714 2.830986 21 C 3.398437 3.901780 2.892159 3.082990 3.768384 22 O 3.468128 3.316775 4.269693 4.704952 3.373727 23 O 4.269372 4.704775 3.467673 3.316162 4.840402 6 7 8 9 10 6 H 0.000000 7 C 3.805968 0.000000 8 H 4.888555 1.102357 0.000000 9 C 2.211450 2.521089 3.512239 0.000000 10 H 2.496077 3.292798 4.173459 1.122436 0.000000 11 H 2.597611 3.260434 4.218239 1.126117 1.800927 12 C 3.512228 1.490535 2.211507 1.522975 2.178437 13 H 4.217876 2.120489 2.597752 2.169974 2.900877 14 H 4.173760 2.151871 2.496058 2.178422 2.288747 15 O 4.113564 3.715909 4.113243 4.677886 4.982404 16 C 2.560869 2.915317 3.666432 2.727928 2.721294 17 C 3.666529 2.162345 2.560739 3.096174 3.260082 18 H 2.489733 3.616594 4.403136 2.665801 2.231937 19 H 4.403184 2.399290 2.489816 3.348918 3.339927 20 C 2.959448 3.768401 4.460783 3.896757 4.043355 21 C 4.460925 2.830714 2.958999 4.319104 4.643651 22 O 3.113965 4.840592 5.603162 4.624780 4.723713 23 O 5.603167 3.373179 3.113187 5.305261 5.698209 11 12 13 14 15 11 H 0.000000 12 C 2.169975 0.000000 13 H 2.259167 1.126115 0.000000 14 H 2.900536 1.122426 1.800982 0.000000 15 O 5.653800 4.677933 5.653609 4.982871 0.000000 16 C 3.796087 3.096381 4.194390 3.260789 2.360163 17 C 4.194305 2.728033 3.796171 2.721801 2.360185 18 H 3.666919 3.349128 4.420810 3.340696 3.343846 19 H 4.420640 2.666035 3.667330 2.232530 3.343828 20 C 4.845832 4.319325 5.350715 4.644311 1.408957 21 C 5.350717 3.896670 4.845601 4.043657 1.408973 22 O 5.438150 5.305641 6.292890 5.698959 2.234841 23 O 6.292740 4.624453 5.437642 4.723771 2.234841 16 17 18 19 20 16 C 0.000000 17 C 1.408465 0.000000 18 H 1.092938 2.234812 0.000000 19 H 2.234821 1.092930 2.697902 0.000000 20 C 1.489225 2.329825 2.250562 3.348748 0.000000 21 C 2.329805 1.489231 3.348778 2.250566 2.279245 22 O 2.503498 3.538360 2.931686 4.535536 1.220570 23 O 3.538346 2.503511 4.535612 2.931763 3.407007 21 22 23 21 C 0.000000 22 O 3.407016 0.000000 23 O 1.220569 4.439163 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 0.846081 -0.698599 1.436054 2 1 0 0.349002 -1.254281 2.245701 3 6 0 0.846175 0.698640 1.435947 4 1 0 0.349052 1.254476 2.245464 5 6 0 1.303283 -1.357342 0.296934 6 1 0 1.153261 -2.444372 0.191726 7 6 0 1.303370 1.357184 0.296709 8 1 0 1.153311 2.444183 0.191312 9 6 0 2.401662 -0.761672 -0.515753 10 1 0 2.352416 -1.144496 -1.569737 11 1 0 3.376197 -1.129918 -0.088184 12 6 0 2.401858 0.761303 -0.515662 13 1 0 3.376261 1.129248 -0.087537 14 1 0 2.353150 1.144251 -1.569616 15 8 0 -2.155018 0.000212 0.218285 16 6 0 -0.277468 -0.704345 -1.026212 17 6 0 -0.277327 0.704120 -1.026408 18 1 0 0.142110 -1.349203 -1.802503 19 1 0 0.142275 1.348699 -1.802905 20 6 0 -1.467145 -1.139526 -0.243220 21 6 0 -1.466823 1.139719 -0.243362 22 8 0 -1.949692 -2.219405 0.058114 23 8 0 -1.948918 2.219758 0.058116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577997 0.8581239 0.6509652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6234065675 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000033 0.000009 -0.000915 Ang= 0.10 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) = -0.515047673022E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-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 -0.000013336 0.000012008 -0.000004361 2 1 0.000001514 0.000001516 0.000001669 3 6 -0.000036110 0.000025982 -0.000031621 4 1 -0.000000740 -0.000001849 0.000005358 5 6 0.000018058 -0.000019539 0.000023671 6 1 -0.000005999 0.000008138 -0.000007360 7 6 0.000013932 -0.000022600 0.000021458 8 1 -0.000001832 0.000005016 -0.000003100 9 6 0.000011632 0.000001219 -0.000013077 10 1 0.000000980 0.000003711 0.000001940 11 1 -0.000001904 0.000003748 -0.000001194 12 6 0.000010244 -0.000004902 -0.000013492 13 1 0.000007457 -0.000006964 0.000001226 14 1 -0.000001257 -0.000000811 0.000000212 15 8 -0.000001653 0.000007159 0.000011793 16 6 -0.000007027 -0.000040097 0.000011442 17 6 0.000004023 0.000025711 0.000025968 18 1 -0.000000849 0.000006448 -0.000007576 19 1 -0.000001139 -0.000002172 0.000000300 20 6 0.000002569 -0.000000481 -0.000009860 21 6 -0.000007579 0.000001095 -0.000003992 22 8 0.000004223 0.000002769 0.000000595 23 8 0.000004794 -0.000005104 -0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040097 RMS 0.000012362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030155 RMS 0.000005423 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 17 18 19 20 23 25 26 28 29 30 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 --- -0.09238 0.00082 0.00417 0.00784 0.00870 Eigenvalues --- 0.01046 0.01151 0.01402 0.01827 0.02132 Eigenvalues --- 0.02329 0.02955 0.03066 0.03157 0.03317 Eigenvalues --- 0.03573 0.03615 0.03738 0.03873 0.04037 Eigenvalues --- 0.04099 0.04420 0.04497 0.04580 0.05627 Eigenvalues --- 0.05969 0.06247 0.06749 0.07190 0.07694 Eigenvalues --- 0.08905 0.10134 0.10690 0.10851 0.11278 Eigenvalues --- 0.12354 0.13564 0.15617 0.18102 0.23415 Eigenvalues --- 0.28532 0.30352 0.31175 0.33939 0.35540 Eigenvalues --- 0.38676 0.39659 0.39856 0.39999 0.40069 Eigenvalues --- 0.40434 0.40654 0.40879 0.41158 0.41516 Eigenvalues --- 0.44992 0.45102 0.48180 0.54380 0.71214 Eigenvalues --- 0.72581 0.96182 0.97036 Eigenvectors required to have negative eigenvalues: R8 R11 R2 D73 R3 1 0.60900 0.58419 0.13449 -0.12938 -0.12738 R19 D67 R5 D85 D15 1 -0.12047 -0.11705 -0.11519 0.10957 0.10251 RFO step: Lambda0=2.500469547D-09 Lambda=-4.93016165D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030018 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R2 2.64040 0.00000 0.00000 -0.00001 -0.00001 2.64039 R3 2.63247 0.00002 0.00000 0.00004 0.00004 2.63251 R4 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R5 2.63247 0.00003 0.00000 0.00000 0.00000 2.63247 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81669 R8 4.08631 -0.00001 0.00000 -0.00002 -0.00002 4.08629 R9 2.08315 0.00000 0.00000 0.00001 0.00001 2.08317 R10 2.81670 0.00001 0.00000 -0.00001 -0.00001 2.81669 R11 4.08624 -0.00001 0.00000 0.00000 0.00000 4.08624 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12806 R14 2.87801 -0.00001 0.00000 -0.00003 -0.00003 2.87798 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R17 2.66254 0.00000 0.00000 0.00000 0.00000 2.66254 R18 2.66257 -0.00001 0.00000 -0.00001 -0.00001 2.66256 R19 2.66161 0.00002 0.00000 0.00002 0.00002 2.66163 R20 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R21 2.81423 0.00000 0.00000 0.00001 0.00001 2.81423 R22 2.06534 0.00000 0.00000 0.00001 0.00001 2.06534 R23 2.81424 0.00000 0.00000 0.00002 0.00002 2.81426 R24 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A2 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A4 2.10009 0.00000 0.00000 0.00002 0.00002 2.10011 A5 2.06329 -0.00001 0.00000 -0.00002 -0.00002 2.06327 A6 2.10714 0.00001 0.00000 0.00001 0.00001 2.10715 A7 2.09402 -0.00001 0.00000 -0.00007 -0.00007 2.09396 A8 2.09292 0.00001 0.00000 -0.00003 -0.00003 2.09288 A9 1.68870 0.00000 0.00000 -0.00001 -0.00001 1.68869 A10 2.02898 0.00000 0.00000 0.00011 0.00011 2.02910 A11 1.71115 0.00000 0.00000 -0.00005 -0.00005 1.71110 A12 1.65528 -0.00001 0.00000 0.00003 0.00003 1.65532 A13 2.09401 -0.00001 0.00000 -0.00009 -0.00009 2.09392 A14 2.09278 0.00001 0.00000 0.00020 0.00020 2.09298 A15 1.68878 0.00000 0.00000 -0.00013 -0.00013 1.68866 A16 2.02909 0.00000 0.00000 -0.00003 -0.00003 2.02906 A17 1.71105 0.00000 0.00000 0.00006 0.00006 1.71112 A18 1.65540 -0.00001 0.00000 -0.00014 -0.00014 1.65527 A19 1.92127 0.00000 0.00000 0.00008 0.00008 1.92135 A20 1.87550 0.00000 0.00000 -0.00008 -0.00008 1.87542 A21 1.98198 0.00000 0.00000 0.00003 0.00003 1.98201 A22 1.85768 0.00000 0.00000 0.00001 0.00001 1.85770 A23 1.91891 0.00000 0.00000 -0.00008 -0.00008 1.91884 A24 1.90379 0.00000 0.00000 0.00004 0.00004 1.90382 A25 1.98200 0.00000 0.00000 -0.00003 -0.00003 1.98197 A26 1.87534 0.00001 0.00000 0.00010 0.00010 1.87545 A27 1.92133 0.00000 0.00000 -0.00001 -0.00001 1.92132 A28 1.90379 0.00000 0.00000 0.00004 0.00004 1.90383 A29 1.91890 0.00000 0.00000 -0.00003 -0.00003 1.91887 A30 1.85778 0.00000 0.00000 -0.00007 -0.00007 1.85771 A31 1.88434 0.00000 0.00000 0.00000 0.00000 1.88434 A32 1.87758 0.00000 0.00000 0.00001 0.00001 1.87758 A33 1.54659 0.00000 0.00000 0.00004 0.00004 1.54664 A34 1.74571 0.00001 0.00000 -0.00007 -0.00007 1.74564 A35 2.20171 0.00000 0.00000 -0.00002 -0.00002 2.20170 A36 1.86750 0.00000 0.00000 -0.00003 -0.00003 1.86748 A37 2.10332 0.00000 0.00000 0.00005 0.00005 2.10337 A38 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A39 1.54675 0.00000 0.00000 -0.00006 -0.00006 1.54670 A40 1.74549 0.00001 0.00000 0.00024 0.00024 1.74573 A41 2.20174 0.00000 0.00000 0.00002 0.00002 2.20176 A42 1.86747 0.00000 0.00000 0.00001 0.00001 1.86749 A43 2.10333 0.00000 0.00000 -0.00011 -0.00011 2.10322 A44 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A45 2.02840 0.00000 0.00000 -0.00004 -0.00004 2.02837 A46 2.35204 0.00000 0.00000 0.00002 0.00002 2.35206 A47 1.90271 0.00000 0.00000 0.00000 0.00000 1.90270 A48 2.02838 0.00000 0.00000 0.00002 0.00002 2.02840 A49 2.35206 0.00000 0.00000 -0.00002 -0.00002 2.35204 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 -0.00001 D2 -2.97262 -0.00001 0.00000 0.00004 0.00004 -2.97257 D3 2.97256 0.00000 0.00000 0.00010 0.00010 2.97267 D4 0.00008 0.00000 0.00000 0.00002 0.00002 0.00010 D5 0.01830 0.00000 0.00000 0.00004 0.00004 0.01835 D6 -2.72325 -0.00001 0.00000 -0.00002 -0.00002 -2.72327 D7 1.82217 0.00000 0.00000 -0.00004 -0.00004 1.82212 D8 -2.95368 0.00000 0.00000 0.00007 0.00007 -2.95362 D9 0.58795 -0.00001 0.00000 0.00000 0.00000 0.58795 D10 -1.14982 0.00000 0.00000 -0.00002 -0.00002 -1.14984 D11 2.95350 0.00000 0.00000 0.00006 0.00006 2.95356 D12 -0.58823 0.00001 0.00000 0.00028 0.00028 -0.58794 D13 1.14970 0.00000 0.00000 0.00009 0.00009 1.14979 D14 -0.01828 0.00000 0.00000 -0.00002 -0.00002 -0.01830 D15 2.72318 0.00000 0.00000 0.00020 0.00020 2.72339 D16 -1.82207 0.00000 0.00000 0.00001 0.00001 -1.82207 D17 -2.72214 0.00001 0.00000 -0.00038 -0.00038 -2.72253 D18 1.54487 0.00000 0.00000 -0.00040 -0.00040 1.54447 D19 -0.56222 0.00001 0.00000 -0.00040 -0.00040 -0.56262 D20 0.80509 0.00000 0.00000 -0.00041 -0.00041 0.80468 D21 -1.21109 0.00000 0.00000 -0.00042 -0.00042 -1.21151 D22 2.96501 0.00000 0.00000 -0.00042 -0.00042 2.96459 D23 -0.96535 0.00000 0.00000 -0.00038 -0.00038 -0.96573 D24 -2.98152 0.00000 0.00000 -0.00039 -0.00039 -2.98191 D25 1.19458 0.00001 0.00000 -0.00040 -0.00040 1.19418 D26 1.00406 0.00000 0.00000 -0.00027 -0.00027 1.00380 D27 -3.05064 0.00001 0.00000 -0.00027 -0.00027 -3.05091 D28 -0.94297 0.00001 0.00000 -0.00021 -0.00021 -0.94319 D29 3.12746 -0.00001 0.00000 -0.00035 -0.00035 3.12711 D30 -0.92724 0.00000 0.00000 -0.00035 -0.00035 -0.92759 D31 1.18043 0.00000 0.00000 -0.00030 -0.00030 1.18013 D32 -1.10661 0.00000 0.00000 -0.00024 -0.00024 -1.10685 D33 1.12187 0.00000 0.00000 -0.00024 -0.00024 1.12163 D34 -3.05365 0.00000 0.00000 -0.00019 -0.00019 -3.05384 D35 0.56277 -0.00001 0.00000 -0.00066 -0.00066 0.56211 D36 -1.54421 0.00000 0.00000 -0.00076 -0.00076 -1.54497 D37 2.72274 -0.00001 0.00000 -0.00073 -0.00073 2.72201 D38 -2.96456 0.00000 0.00000 -0.00046 -0.00046 -2.96502 D39 1.21163 0.00000 0.00000 -0.00056 -0.00056 1.21107 D40 -0.80460 0.00000 0.00000 -0.00053 -0.00053 -0.80513 D41 -1.19416 -0.00001 0.00000 -0.00047 -0.00047 -1.19463 D42 2.98203 0.00000 0.00000 -0.00057 -0.00057 2.98147 D43 0.96580 0.00000 0.00000 -0.00054 -0.00054 0.96526 D44 -1.00383 -0.00001 0.00000 -0.00035 -0.00035 -1.00419 D45 3.05077 -0.00001 0.00000 -0.00035 -0.00035 3.05042 D46 0.94309 -0.00001 0.00000 -0.00025 -0.00025 0.94283 D47 -3.12721 0.00000 0.00000 -0.00025 -0.00025 -3.12746 D48 0.92739 0.00000 0.00000 -0.00024 -0.00024 0.92715 D49 -1.18030 0.00000 0.00000 -0.00014 -0.00014 -1.18044 D50 1.10675 0.00000 0.00000 -0.00020 -0.00020 1.10655 D51 -1.12183 0.00001 0.00000 -0.00019 -0.00019 -1.12203 D52 3.05367 0.00000 0.00000 -0.00009 -0.00009 3.05357 D53 -0.00034 0.00000 0.00000 0.00070 0.00070 0.00036 D54 2.09056 0.00000 0.00000 0.00083 0.00083 2.09139 D55 -2.16163 0.00000 0.00000 0.00076 0.00076 -2.16087 D56 2.16087 0.00000 0.00000 0.00076 0.00076 2.16163 D57 -2.03142 0.00000 0.00000 0.00090 0.00090 -2.03052 D58 -0.00042 0.00000 0.00000 0.00082 0.00082 0.00040 D59 -2.09142 0.00000 0.00000 0.00076 0.00076 -2.09067 D60 -0.00053 0.00000 0.00000 0.00089 0.00089 0.00037 D61 2.03048 0.00000 0.00000 0.00082 0.00082 2.03129 D62 0.00891 0.00000 0.00000 0.00024 0.00024 0.00915 D63 -3.12464 0.00000 0.00000 0.00023 0.00023 -3.12441 D64 -0.00882 -0.00001 0.00000 -0.00025 -0.00025 -0.00907 D65 3.12492 -0.00001 0.00000 -0.00043 -0.00043 3.12450 D66 -0.00011 0.00000 0.00000 0.00034 0.00034 0.00022 D67 1.77225 0.00000 0.00000 0.00026 0.00026 1.77251 D68 -1.86252 -0.00001 0.00000 0.00007 0.00007 -1.86245 D69 -1.77225 0.00000 0.00000 0.00029 0.00029 -1.77196 D70 0.00012 0.00000 0.00000 0.00021 0.00021 0.00033 D71 2.64853 -0.00001 0.00000 0.00002 0.00002 2.64855 D72 1.86255 0.00000 0.00000 0.00026 0.00026 1.86280 D73 -2.64827 0.00000 0.00000 0.00018 0.00018 -2.64810 D74 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D75 1.94931 0.00000 0.00000 -0.00017 -0.00017 1.94914 D76 -1.20244 0.00000 0.00000 -0.00015 -0.00015 -1.20260 D77 -0.00557 0.00000 0.00000 -0.00014 -0.00014 -0.00571 D78 3.12586 0.00000 0.00000 -0.00012 -0.00012 3.12573 D79 -2.68738 0.00000 0.00000 -0.00015 -0.00015 -2.68754 D80 0.44404 0.00000 0.00000 -0.00013 -0.00013 0.44391 D81 -1.94947 0.00000 0.00000 0.00008 0.00008 -1.94939 D82 1.20204 0.00000 0.00000 0.00031 0.00031 1.20235 D83 0.00533 0.00000 0.00000 0.00016 0.00016 0.00549 D84 -3.12635 0.00001 0.00000 0.00039 0.00039 -3.12596 D85 2.68718 0.00000 0.00000 0.00003 0.00003 2.68720 D86 -0.44450 0.00000 0.00000 0.00025 0.00025 -0.44425 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001563 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-2.340198D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.393 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,7) 1.393 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4905 -DE/DX = 0.0 ! ! R8 R(5,16) 2.1624 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1623 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R17 R(15,20) 1.409 -DE/DX = 0.0 ! ! R18 R(15,21) 1.409 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,21) 1.4892 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3287 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7312 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.2159 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3264 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2177 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.73 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9787 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.9152 -DE/DX = 0.0 ! ! A9 A(1,5,16) 96.7554 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2522 -DE/DX = 0.0 ! ! A11 A(6,5,16) 98.0418 -DE/DX = 0.0 ! ! A12 A(9,5,16) 94.8408 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9779 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.9077 -DE/DX = 0.0 ! ! A15 A(3,7,17) 96.7602 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.2583 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0361 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.8476 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.0809 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.4582 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5592 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4374 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9456 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.079 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5603 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.4493 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.0839 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.0791 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.9449 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4429 -DE/DX = 0.0 ! ! A31 A(20,15,21) 107.9648 -DE/DX = 0.0 ! ! A32 A(5,16,17) 107.5773 -DE/DX = 0.0 ! ! A33 A(5,16,18) 88.6133 -DE/DX = 0.0 ! ! A34 A(5,16,20) 100.0218 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.1488 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.0001 -DE/DX = 0.0 ! ! A37 A(18,16,20) 120.5113 -DE/DX = 0.0 ! ! A38 A(7,17,16) 107.5781 -DE/DX = 0.0 ! ! A39 A(7,17,19) 88.6224 -DE/DX = 0.0 ! ! A40 A(7,17,21) 100.0092 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.1505 -DE/DX = 0.0 ! ! A42 A(16,17,21) 106.9984 -DE/DX = 0.0 ! ! A43 A(19,17,21) 120.5118 -DE/DX = 0.0 ! ! A44 A(15,20,16) 109.0169 -DE/DX = 0.0 ! ! A45 A(15,20,22) 116.2189 -DE/DX = 0.0 ! ! A46 A(16,20,22) 134.762 -DE/DX = 0.0 ! ! A47 A(15,21,17) 109.0172 -DE/DX = 0.0 ! ! A48 A(15,21,23) 116.2178 -DE/DX = 0.0 ! ! A49 A(17,21,23) 134.7629 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0075 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3184 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3153 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0044 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.0487 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -156.0308 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 104.4025 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.2335 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 33.687 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -65.8797 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.2228 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -33.7029 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.8731 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0473 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 156.027 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -104.3971 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -155.9672 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 88.5144 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.2126 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 46.128 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.3904 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.8826 -DE/DX = 0.0 ! ! D23 D(16,5,9,10) -55.3102 -DE/DX = 0.0 ! ! D24 D(16,5,9,11) -170.8286 -DE/DX = 0.0 ! ! D25 D(16,5,9,12) 68.4444 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) 57.5287 -DE/DX = 0.0 ! ! D27 D(1,5,16,18) -174.7887 -DE/DX = 0.0 ! ! D28 D(1,5,16,20) -54.0283 -DE/DX = 0.0 ! ! D29 D(6,5,16,17) 179.1905 -DE/DX = 0.0 ! ! D30 D(6,5,16,18) -53.1268 -DE/DX = 0.0 ! ! D31 D(6,5,16,20) 67.6335 -DE/DX = 0.0 ! ! D32 D(9,5,16,17) -63.4043 -DE/DX = 0.0 ! ! D33 D(9,5,16,18) 64.2784 -DE/DX = 0.0 ! ! D34 D(9,5,16,20) -174.9612 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.2446 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -88.477 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 156.0015 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.857 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.4214 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -46.1001 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -68.4206 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 170.8579 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 55.3363 -DE/DX = 0.0 ! ! D44 D(3,7,17,16) -57.5154 -DE/DX = 0.0 ! ! D45 D(3,7,17,19) 174.7964 -DE/DX = 0.0 ! ! D46 D(3,7,17,21) 54.0348 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) -179.1762 -DE/DX = 0.0 ! ! D48 D(8,7,17,19) 53.1357 -DE/DX = 0.0 ! ! D49 D(8,7,17,21) -67.626 -DE/DX = 0.0 ! ! D50 D(12,7,17,16) 63.4119 -DE/DX = 0.0 ! ! D51 D(12,7,17,19) -64.2762 -DE/DX = 0.0 ! ! D52 D(12,7,17,21) 174.9622 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0196 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.78 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -123.8521 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 123.8087 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.3917 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0239 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.8298 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0302 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.3377 -DE/DX = 0.0 ! ! D62 D(21,15,20,16) 0.5104 -DE/DX = 0.0 ! ! D63 D(21,15,20,22) -179.0286 -DE/DX = 0.0 ! ! D64 D(20,15,21,17) -0.5055 -DE/DX = 0.0 ! ! D65 D(20,15,21,23) 179.045 -DE/DX = 0.0 ! ! D66 D(5,16,17,7) -0.0066 -DE/DX = 0.0 ! ! D67 D(5,16,17,19) 101.5425 -DE/DX = 0.0 ! ! D68 D(5,16,17,21) -106.7145 -DE/DX = 0.0 ! ! D69 D(18,16,17,7) -101.5423 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.0068 -DE/DX = 0.0 ! ! D71 D(18,16,17,21) 151.7497 -DE/DX = 0.0 ! ! D72 D(20,16,17,7) 106.716 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) -151.7349 -DE/DX = 0.0 ! ! D74 D(20,16,17,21) 0.008 -DE/DX = 0.0 ! ! D75 D(5,16,20,15) 111.6875 -DE/DX = 0.0 ! ! D76 D(5,16,20,22) -68.8949 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) -0.3191 -DE/DX = 0.0 ! ! D78 D(17,16,20,22) 179.0986 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) -153.9758 -DE/DX = 0.0 ! ! D80 D(18,16,20,22) 25.4419 -DE/DX = 0.0 ! ! D81 D(7,17,21,15) -111.6962 -DE/DX = 0.0 ! ! D82 D(7,17,21,23) 68.8718 -DE/DX = 0.0 ! ! D83 D(16,17,21,15) 0.3056 -DE/DX = 0.0 ! ! D84 D(16,17,21,23) -179.1264 -DE/DX = 0.0 ! ! D85 D(19,17,21,15) 153.9638 -DE/DX = 0.0 ! ! D86 D(19,17,21,23) -25.4681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.658158 1.535766 0.043310 2 1 0 -2.754885 1.552524 -0.047819 3 6 0 -0.953003 2.715409 0.295255 4 1 0 -1.488784 3.670617 0.404429 5 6 0 -0.933519 0.393666 -0.289975 6 1 0 -1.457038 -0.500633 -0.665963 7 6 0 0.436418 2.685484 0.199410 8 1 0 1.010030 3.626712 0.215271 9 6 0 0.412939 0.166835 0.307785 10 1 0 1.019360 -0.507836 -0.353226 11 1 0 0.263421 -0.386900 1.276888 12 6 0 1.181424 1.452668 0.582588 13 1 0 1.402902 1.520764 1.684607 14 1 0 2.174427 1.424348 0.060110 15 8 0 -1.494124 2.908403 -2.967811 16 6 0 -0.174142 1.117054 -2.180993 17 6 0 0.536765 2.306125 -1.927031 18 1 0 0.261627 0.129696 -2.353460 19 1 0 1.623343 2.407383 -1.867100 20 6 0 -1.451062 1.505788 -2.841409 21 6 0 -0.300741 3.430023 -2.430266 22 8 0 -2.412207 0.895007 -3.280656 23 8 0 -0.171948 4.642774 -2.479628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.397239 2.171815 0.000000 4 H 2.171793 2.508756 1.100637 0.000000 5 C 1.393044 2.172318 2.394444 3.395426 0.000000 6 H 2.165742 2.506385 3.394248 4.306515 1.102366 7 C 2.394466 3.395458 1.393044 2.172308 2.714527 8 H 3.394237 4.306513 2.165725 2.506347 3.805948 9 C 2.496670 3.475874 2.891571 3.987778 1.490543 10 H 3.391556 4.310833 3.834064 4.931966 2.151847 11 H 2.985101 3.824446 3.473847 4.504981 2.120615 12 C 2.891531 3.987721 2.496568 3.475780 2.521079 13 H 3.473351 4.504387 2.984587 3.823947 3.260090 14 H 3.834241 4.932160 3.391600 4.310846 3.293053 15 O 3.313290 3.457497 3.313255 3.457311 3.716044 16 C 2.706501 3.376434 3.048469 3.864372 2.162381 17 C 3.048505 3.864494 2.706562 3.376446 2.915337 18 H 3.377441 4.054598 3.895757 4.817469 2.399171 19 H 3.895847 4.817618 3.377604 4.054742 3.616617 20 C 2.892299 3.083227 3.398515 3.901714 2.830986 21 C 3.398437 3.901780 2.892159 3.082990 3.768384 22 O 3.468128 3.316775 4.269693 4.704952 3.373727 23 O 4.269372 4.704775 3.467673 3.316162 4.840402 6 7 8 9 10 6 H 0.000000 7 C 3.805968 0.000000 8 H 4.888555 1.102357 0.000000 9 C 2.211450 2.521089 3.512239 0.000000 10 H 2.496077 3.292798 4.173459 1.122436 0.000000 11 H 2.597611 3.260434 4.218239 1.126117 1.800927 12 C 3.512228 1.490535 2.211507 1.522975 2.178437 13 H 4.217876 2.120489 2.597752 2.169974 2.900877 14 H 4.173760 2.151871 2.496058 2.178422 2.288747 15 O 4.113564 3.715909 4.113243 4.677886 4.982404 16 C 2.560869 2.915317 3.666432 2.727928 2.721294 17 C 3.666529 2.162345 2.560739 3.096174 3.260082 18 H 2.489733 3.616594 4.403136 2.665801 2.231937 19 H 4.403184 2.399290 2.489816 3.348918 3.339927 20 C 2.959448 3.768401 4.460783 3.896757 4.043355 21 C 4.460925 2.830714 2.958999 4.319104 4.643651 22 O 3.113965 4.840592 5.603162 4.624780 4.723713 23 O 5.603167 3.373179 3.113187 5.305261 5.698209 11 12 13 14 15 11 H 0.000000 12 C 2.169975 0.000000 13 H 2.259167 1.126115 0.000000 14 H 2.900536 1.122426 1.800982 0.000000 15 O 5.653800 4.677933 5.653609 4.982871 0.000000 16 C 3.796087 3.096381 4.194390 3.260789 2.360163 17 C 4.194305 2.728033 3.796171 2.721801 2.360185 18 H 3.666919 3.349128 4.420810 3.340696 3.343846 19 H 4.420640 2.666035 3.667330 2.232530 3.343828 20 C 4.845832 4.319325 5.350715 4.644311 1.408957 21 C 5.350717 3.896670 4.845601 4.043657 1.408973 22 O 5.438150 5.305641 6.292890 5.698959 2.234841 23 O 6.292740 4.624453 5.437642 4.723771 2.234841 16 17 18 19 20 16 C 0.000000 17 C 1.408465 0.000000 18 H 1.092938 2.234812 0.000000 19 H 2.234821 1.092930 2.697902 0.000000 20 C 1.489225 2.329825 2.250562 3.348748 0.000000 21 C 2.329805 1.489231 3.348778 2.250566 2.279245 22 O 2.503498 3.538360 2.931686 4.535536 1.220570 23 O 3.538346 2.503511 4.535612 2.931763 3.407007 21 22 23 21 C 0.000000 22 O 3.407016 0.000000 23 O 1.220569 4.439163 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 0.846081 -0.698599 1.436054 2 1 0 0.349002 -1.254281 2.245701 3 6 0 0.846175 0.698640 1.435947 4 1 0 0.349052 1.254476 2.245464 5 6 0 1.303283 -1.357342 0.296934 6 1 0 1.153261 -2.444372 0.191726 7 6 0 1.303370 1.357184 0.296709 8 1 0 1.153311 2.444183 0.191312 9 6 0 2.401662 -0.761672 -0.515753 10 1 0 2.352416 -1.144496 -1.569737 11 1 0 3.376197 -1.129918 -0.088184 12 6 0 2.401858 0.761303 -0.515662 13 1 0 3.376261 1.129248 -0.087537 14 1 0 2.353150 1.144251 -1.569616 15 8 0 -2.155018 0.000212 0.218285 16 6 0 -0.277468 -0.704345 -1.026212 17 6 0 -0.277327 0.704120 -1.026408 18 1 0 0.142110 -1.349203 -1.802503 19 1 0 0.142275 1.348699 -1.802905 20 6 0 -1.467145 -1.139526 -0.243220 21 6 0 -1.466823 1.139719 -0.243362 22 8 0 -1.949692 -2.219405 0.058114 23 8 0 -1.948918 2.219758 0.058116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577997 0.8581239 0.6509652 ********************************************************************** 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19318 -1.18303 -0.97000 -0.89293 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45831 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150341 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150363 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083433 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 7 C 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 C 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861262 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909906 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900619 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140049 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909895 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258669 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206886 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206868 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826730 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826725 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678878 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678882 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265268 Mulliken charges: 1 1 C -0.150341 2 H 0.152714 3 C -0.150363 4 H 0.152709 5 C -0.083433 6 H 0.138725 7 C -0.083442 8 H 0.138738 9 C -0.140047 10 H 0.090094 11 H 0.099381 12 C -0.140049 13 H 0.099378 14 H 0.090105 15 O -0.258669 16 C -0.206886 17 C -0.206868 18 H 0.173270 19 H 0.173275 20 C 0.321122 21 C 0.321118 22 O -0.265265 23 O -0.265268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002372 3 C 0.002346 5 C 0.055293 7 C 0.055295 9 C 0.049429 12 C 0.049435 15 O -0.258669 16 C -0.033616 17 C -0.033592 20 C 0.321122 21 C 0.321118 22 O -0.265265 23 O -0.265268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8567 Y= -0.0007 Z= -1.9283 Tot= 6.1659 N-N= 4.686234065675D+02 E-N=-8.394501810937D+02 KE=-4.711708917641D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RAM1|ZDO|C10H10O3|LNW13|30-Oct-2015 |0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-1.6581576197,1.5357661139,0.04 33102204|H,-2.754885331,1.5525244763,-0.0478185351|C,-0.9530025741,2.7 154090216,0.2952548971|H,-1.4887835936,3.670617141,0.4044287074|C,-0.9 335194226,0.3936664162,-0.2899748747|H,-1.4570382663,-0.5006328836,-0. 6659625334|C,0.4364178844,2.6854843501,0.1994101588|H,1.0100295543,3.6 267119228,0.2152709162|C,0.4129391072,0.1668354367,0.3077847351|H,1.01 93596826,-0.5078358647,-0.3532259035|H,0.2634214168,-0.3869002343,1.27 68876154|C,1.1814243462,1.4526680693,0.5825882409|H,1.4029019386,1.520 7640199,1.684606934|H,2.1744273854,1.4243477416,0.0601102139|O,-1.4941 242638,2.9084032941,-2.9678111635|C,-0.1741415542,1.1170540261,-2.1809 92669|C,0.536765133,2.3061250818,-1.9270308768|H,0.2616267058,0.129696 0809,-2.3534595529|H,1.6233425501,2.4073830507,-1.8670995426|C,-1.4510 620531,1.5057883257,-2.8414091121|C,-0.3007407265,3.4300231068,-2.4302 662744|O,-2.412207071,0.8950070149,-3.2806560307|O,-0.1719479385,4.642 7740722,-2.4796281907||Version=EM64W-G09RevD.01|State=1-A|HF=-0.051504 8|RMSD=5.813e-009|RMSF=1.236e-005|Dipole=1.4593888,-1.1978059,1.523250 9|PG=C01 [X(C10H10O3)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 15:56:48 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=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.6581576197,1.5357661139,0.0433102204 H,0,-2.754885331,1.5525244763,-0.0478185351 C,0,-0.9530025741,2.7154090216,0.2952548971 H,0,-1.4887835936,3.670617141,0.4044287074 C,0,-0.9335194226,0.3936664162,-0.2899748747 H,0,-1.4570382663,-0.5006328836,-0.6659625334 C,0,0.4364178844,2.6854843501,0.1994101588 H,0,1.0100295543,3.6267119228,0.2152709162 C,0,0.4129391072,0.1668354367,0.3077847351 H,0,1.0193596826,-0.5078358647,-0.3532259035 H,0,0.2634214168,-0.3869002343,1.2768876154 C,0,1.1814243462,1.4526680693,0.5825882409 H,0,1.4029019386,1.5207640199,1.684606934 H,0,2.1744273854,1.4243477416,0.0601102139 O,0,-1.4941242638,2.9084032941,-2.9678111635 C,0,-0.1741415542,1.1170540261,-2.180992669 C,0,0.536765133,2.3061250818,-1.9270308768 H,0,0.2616267058,0.1296960809,-2.3534595529 H,0,1.6233425501,2.4073830507,-1.8670995426 C,0,-1.4510620531,1.5057883257,-2.8414091121 C,0,-0.3007407265,3.4300231068,-2.4302662744 O,0,-2.412207071,0.8950070149,-3.2806560307 O,0,-0.1719479385,4.6427740722,-2.4796281907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3972 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.393 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.393 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(5,9) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(5,16) 2.1624 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(7,17) 2.1623 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.523 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1261 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1224 calculate D2E/DX2 analytically ! ! R17 R(15,20) 1.409 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.409 calculate D2E/DX2 analytically ! ! R19 R(16,17) 1.4085 calculate D2E/DX2 analytically ! ! R20 R(16,18) 1.0929 calculate D2E/DX2 analytically ! ! R21 R(16,20) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(17,19) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(17,21) 1.4892 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.3287 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7312 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 118.2159 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.3264 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.2177 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 120.73 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.9787 calculate D2E/DX2 analytically ! ! A8 A(1,5,9) 119.9152 calculate D2E/DX2 analytically ! ! A9 A(1,5,16) 96.7554 calculate D2E/DX2 analytically ! ! A10 A(6,5,9) 116.2522 calculate D2E/DX2 analytically ! ! A11 A(6,5,16) 98.0418 calculate D2E/DX2 analytically ! ! A12 A(9,5,16) 94.8408 calculate D2E/DX2 analytically ! ! A13 A(3,7,8) 119.9779 calculate D2E/DX2 analytically ! ! A14 A(3,7,12) 119.9077 calculate D2E/DX2 analytically ! ! A15 A(3,7,17) 96.7602 calculate D2E/DX2 analytically ! ! A16 A(8,7,12) 116.2583 calculate D2E/DX2 analytically ! ! A17 A(8,7,17) 98.0361 calculate D2E/DX2 analytically ! ! A18 A(12,7,17) 94.8476 calculate D2E/DX2 analytically ! ! A19 A(5,9,10) 110.0809 calculate D2E/DX2 analytically ! ! A20 A(5,9,11) 107.4582 calculate D2E/DX2 analytically ! ! A21 A(5,9,12) 113.5592 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.4374 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.9456 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.079 calculate D2E/DX2 analytically ! ! A25 A(7,12,9) 113.5603 calculate D2E/DX2 analytically ! ! A26 A(7,12,13) 107.4493 calculate D2E/DX2 analytically ! ! A27 A(7,12,14) 110.0839 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 109.0791 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.9449 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.4429 calculate D2E/DX2 analytically ! ! A31 A(20,15,21) 107.9648 calculate D2E/DX2 analytically ! ! A32 A(5,16,17) 107.5773 calculate D2E/DX2 analytically ! ! A33 A(5,16,18) 88.6133 calculate D2E/DX2 analytically ! ! A34 A(5,16,20) 100.0218 calculate D2E/DX2 analytically ! ! A35 A(17,16,18) 126.1488 calculate D2E/DX2 analytically ! ! A36 A(17,16,20) 107.0001 calculate D2E/DX2 analytically ! ! A37 A(18,16,20) 120.5113 calculate D2E/DX2 analytically ! ! A38 A(7,17,16) 107.5781 calculate D2E/DX2 analytically ! ! A39 A(7,17,19) 88.6224 calculate D2E/DX2 analytically ! ! A40 A(7,17,21) 100.0092 calculate D2E/DX2 analytically ! ! A41 A(16,17,19) 126.1505 calculate D2E/DX2 analytically ! ! A42 A(16,17,21) 106.9984 calculate D2E/DX2 analytically ! ! A43 A(19,17,21) 120.5118 calculate D2E/DX2 analytically ! ! A44 A(15,20,16) 109.0169 calculate D2E/DX2 analytically ! ! A45 A(15,20,22) 116.2189 calculate D2E/DX2 analytically ! ! A46 A(16,20,22) 134.762 calculate D2E/DX2 analytically ! ! A47 A(15,21,17) 109.0172 calculate D2E/DX2 analytically ! ! A48 A(15,21,23) 116.2178 calculate D2E/DX2 analytically ! ! A49 A(17,21,23) 134.7629 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0075 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) -170.3184 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) 170.3153 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 0.0044 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 1.0487 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,9) -156.0308 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,16) 104.4025 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -169.2335 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,9) 33.687 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,16) -65.8797 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,8) 169.2228 calculate D2E/DX2 analytically ! ! D12 D(1,3,7,12) -33.7029 calculate D2E/DX2 analytically ! ! D13 D(1,3,7,17) 65.8731 calculate D2E/DX2 analytically ! ! D14 D(4,3,7,8) -1.0473 calculate D2E/DX2 analytically ! ! D15 D(4,3,7,12) 156.027 calculate D2E/DX2 analytically ! ! D16 D(4,3,7,17) -104.3971 calculate D2E/DX2 analytically ! ! D17 D(1,5,9,10) -155.9672 calculate D2E/DX2 analytically ! ! D18 D(1,5,9,11) 88.5144 calculate D2E/DX2 analytically ! ! D19 D(1,5,9,12) -32.2126 calculate D2E/DX2 analytically ! ! D20 D(6,5,9,10) 46.128 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,11) -69.3904 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,12) 169.8826 calculate D2E/DX2 analytically ! ! D23 D(16,5,9,10) -55.3102 calculate D2E/DX2 analytically ! ! D24 D(16,5,9,11) -170.8286 calculate D2E/DX2 analytically ! ! D25 D(16,5,9,12) 68.4444 calculate D2E/DX2 analytically ! ! D26 D(1,5,16,17) 57.5287 calculate D2E/DX2 analytically ! ! D27 D(1,5,16,18) -174.7887 calculate D2E/DX2 analytically ! ! D28 D(1,5,16,20) -54.0283 calculate D2E/DX2 analytically ! ! D29 D(6,5,16,17) 179.1905 calculate D2E/DX2 analytically ! ! D30 D(6,5,16,18) -53.1268 calculate D2E/DX2 analytically ! ! D31 D(6,5,16,20) 67.6335 calculate D2E/DX2 analytically ! ! D32 D(9,5,16,17) -63.4043 calculate D2E/DX2 analytically ! ! D33 D(9,5,16,18) 64.2784 calculate D2E/DX2 analytically ! ! D34 D(9,5,16,20) -174.9612 calculate D2E/DX2 analytically ! ! D35 D(3,7,12,9) 32.2446 calculate D2E/DX2 analytically ! ! D36 D(3,7,12,13) -88.477 calculate D2E/DX2 analytically ! ! D37 D(3,7,12,14) 156.0015 calculate D2E/DX2 analytically ! ! D38 D(8,7,12,9) -169.857 calculate D2E/DX2 analytically ! ! D39 D(8,7,12,13) 69.4214 calculate D2E/DX2 analytically ! ! D40 D(8,7,12,14) -46.1001 calculate D2E/DX2 analytically ! ! D41 D(17,7,12,9) -68.4206 calculate D2E/DX2 analytically ! ! D42 D(17,7,12,13) 170.8579 calculate D2E/DX2 analytically ! ! D43 D(17,7,12,14) 55.3363 calculate D2E/DX2 analytically ! ! D44 D(3,7,17,16) -57.5154 calculate D2E/DX2 analytically ! ! D45 D(3,7,17,19) 174.7964 calculate D2E/DX2 analytically ! ! D46 D(3,7,17,21) 54.0348 calculate D2E/DX2 analytically ! ! D47 D(8,7,17,16) -179.1762 calculate D2E/DX2 analytically ! ! D48 D(8,7,17,19) 53.1357 calculate D2E/DX2 analytically ! ! D49 D(8,7,17,21) -67.626 calculate D2E/DX2 analytically ! ! D50 D(12,7,17,16) 63.4119 calculate D2E/DX2 analytically ! ! D51 D(12,7,17,19) -64.2762 calculate D2E/DX2 analytically ! ! D52 D(12,7,17,21) 174.9622 calculate D2E/DX2 analytically ! ! D53 D(5,9,12,7) -0.0196 calculate D2E/DX2 analytically ! ! D54 D(5,9,12,13) 119.78 calculate D2E/DX2 analytically ! ! D55 D(5,9,12,14) -123.8521 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,7) 123.8087 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -116.3917 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) -0.0239 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,7) -119.8298 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -0.0302 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) 116.3377 calculate D2E/DX2 analytically ! ! D62 D(21,15,20,16) 0.5104 calculate D2E/DX2 analytically ! ! D63 D(21,15,20,22) -179.0286 calculate D2E/DX2 analytically ! ! D64 D(20,15,21,17) -0.5055 calculate D2E/DX2 analytically ! ! D65 D(20,15,21,23) 179.045 calculate D2E/DX2 analytically ! ! D66 D(5,16,17,7) -0.0066 calculate D2E/DX2 analytically ! ! D67 D(5,16,17,19) 101.5425 calculate D2E/DX2 analytically ! ! D68 D(5,16,17,21) -106.7145 calculate D2E/DX2 analytically ! ! D69 D(18,16,17,7) -101.5423 calculate D2E/DX2 analytically ! ! D70 D(18,16,17,19) 0.0068 calculate D2E/DX2 analytically ! ! D71 D(18,16,17,21) 151.7497 calculate D2E/DX2 analytically ! ! D72 D(20,16,17,7) 106.716 calculate D2E/DX2 analytically ! ! D73 D(20,16,17,19) -151.7349 calculate D2E/DX2 analytically ! ! D74 D(20,16,17,21) 0.008 calculate D2E/DX2 analytically ! ! D75 D(5,16,20,15) 111.6875 calculate D2E/DX2 analytically ! ! D76 D(5,16,20,22) -68.8949 calculate D2E/DX2 analytically ! ! D77 D(17,16,20,15) -0.3191 calculate D2E/DX2 analytically ! ! D78 D(17,16,20,22) 179.0986 calculate D2E/DX2 analytically ! ! D79 D(18,16,20,15) -153.9758 calculate D2E/DX2 analytically ! ! D80 D(18,16,20,22) 25.4419 calculate D2E/DX2 analytically ! ! D81 D(7,17,21,15) -111.6962 calculate D2E/DX2 analytically ! ! D82 D(7,17,21,23) 68.8718 calculate D2E/DX2 analytically ! ! D83 D(16,17,21,15) 0.3056 calculate D2E/DX2 analytically ! ! D84 D(16,17,21,23) -179.1264 calculate D2E/DX2 analytically ! ! D85 D(19,17,21,15) 153.9638 calculate D2E/DX2 analytically ! ! D86 D(19,17,21,23) -25.4681 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 -1.658158 1.535766 0.043310 2 1 0 -2.754885 1.552524 -0.047819 3 6 0 -0.953003 2.715409 0.295255 4 1 0 -1.488784 3.670617 0.404429 5 6 0 -0.933519 0.393666 -0.289975 6 1 0 -1.457038 -0.500633 -0.665963 7 6 0 0.436418 2.685484 0.199410 8 1 0 1.010030 3.626712 0.215271 9 6 0 0.412939 0.166835 0.307785 10 1 0 1.019360 -0.507836 -0.353226 11 1 0 0.263421 -0.386900 1.276888 12 6 0 1.181424 1.452668 0.582588 13 1 0 1.402902 1.520764 1.684607 14 1 0 2.174427 1.424348 0.060110 15 8 0 -1.494124 2.908403 -2.967811 16 6 0 -0.174142 1.117054 -2.180993 17 6 0 0.536765 2.306125 -1.927031 18 1 0 0.261627 0.129696 -2.353460 19 1 0 1.623343 2.407383 -1.867100 20 6 0 -1.451062 1.505788 -2.841409 21 6 0 -0.300741 3.430023 -2.430266 22 8 0 -2.412207 0.895007 -3.280656 23 8 0 -0.171948 4.642774 -2.479628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100635 0.000000 3 C 1.397239 2.171815 0.000000 4 H 2.171793 2.508756 1.100637 0.000000 5 C 1.393044 2.172318 2.394444 3.395426 0.000000 6 H 2.165742 2.506385 3.394248 4.306515 1.102366 7 C 2.394466 3.395458 1.393044 2.172308 2.714527 8 H 3.394237 4.306513 2.165725 2.506347 3.805948 9 C 2.496670 3.475874 2.891571 3.987778 1.490543 10 H 3.391556 4.310833 3.834064 4.931966 2.151847 11 H 2.985101 3.824446 3.473847 4.504981 2.120615 12 C 2.891531 3.987721 2.496568 3.475780 2.521079 13 H 3.473351 4.504387 2.984587 3.823947 3.260090 14 H 3.834241 4.932160 3.391600 4.310846 3.293053 15 O 3.313290 3.457497 3.313255 3.457311 3.716044 16 C 2.706501 3.376434 3.048469 3.864372 2.162381 17 C 3.048505 3.864494 2.706562 3.376446 2.915337 18 H 3.377441 4.054598 3.895757 4.817469 2.399171 19 H 3.895847 4.817618 3.377604 4.054742 3.616617 20 C 2.892299 3.083227 3.398515 3.901714 2.830986 21 C 3.398437 3.901780 2.892159 3.082990 3.768384 22 O 3.468128 3.316775 4.269693 4.704952 3.373727 23 O 4.269372 4.704775 3.467673 3.316162 4.840402 6 7 8 9 10 6 H 0.000000 7 C 3.805968 0.000000 8 H 4.888555 1.102357 0.000000 9 C 2.211450 2.521089 3.512239 0.000000 10 H 2.496077 3.292798 4.173459 1.122436 0.000000 11 H 2.597611 3.260434 4.218239 1.126117 1.800927 12 C 3.512228 1.490535 2.211507 1.522975 2.178437 13 H 4.217876 2.120489 2.597752 2.169974 2.900877 14 H 4.173760 2.151871 2.496058 2.178422 2.288747 15 O 4.113564 3.715909 4.113243 4.677886 4.982404 16 C 2.560869 2.915317 3.666432 2.727928 2.721294 17 C 3.666529 2.162345 2.560739 3.096174 3.260082 18 H 2.489733 3.616594 4.403136 2.665801 2.231937 19 H 4.403184 2.399290 2.489816 3.348918 3.339927 20 C 2.959448 3.768401 4.460783 3.896757 4.043355 21 C 4.460925 2.830714 2.958999 4.319104 4.643651 22 O 3.113965 4.840592 5.603162 4.624780 4.723713 23 O 5.603167 3.373179 3.113187 5.305261 5.698209 11 12 13 14 15 11 H 0.000000 12 C 2.169975 0.000000 13 H 2.259167 1.126115 0.000000 14 H 2.900536 1.122426 1.800982 0.000000 15 O 5.653800 4.677933 5.653609 4.982871 0.000000 16 C 3.796087 3.096381 4.194390 3.260789 2.360163 17 C 4.194305 2.728033 3.796171 2.721801 2.360185 18 H 3.666919 3.349128 4.420810 3.340696 3.343846 19 H 4.420640 2.666035 3.667330 2.232530 3.343828 20 C 4.845832 4.319325 5.350715 4.644311 1.408957 21 C 5.350717 3.896670 4.845601 4.043657 1.408973 22 O 5.438150 5.305641 6.292890 5.698959 2.234841 23 O 6.292740 4.624453 5.437642 4.723771 2.234841 16 17 18 19 20 16 C 0.000000 17 C 1.408465 0.000000 18 H 1.092938 2.234812 0.000000 19 H 2.234821 1.092930 2.697902 0.000000 20 C 1.489225 2.329825 2.250562 3.348748 0.000000 21 C 2.329805 1.489231 3.348778 2.250566 2.279245 22 O 2.503498 3.538360 2.931686 4.535536 1.220570 23 O 3.538346 2.503511 4.535612 2.931763 3.407007 21 22 23 21 C 0.000000 22 O 3.407016 0.000000 23 O 1.220569 4.439163 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 0.846081 -0.698599 1.436054 2 1 0 0.349002 -1.254281 2.245701 3 6 0 0.846175 0.698640 1.435947 4 1 0 0.349052 1.254476 2.245464 5 6 0 1.303283 -1.357342 0.296934 6 1 0 1.153261 -2.444372 0.191726 7 6 0 1.303370 1.357184 0.296709 8 1 0 1.153311 2.444183 0.191312 9 6 0 2.401662 -0.761672 -0.515753 10 1 0 2.352416 -1.144496 -1.569737 11 1 0 3.376197 -1.129918 -0.088184 12 6 0 2.401858 0.761303 -0.515662 13 1 0 3.376261 1.129248 -0.087537 14 1 0 2.353150 1.144251 -1.569616 15 8 0 -2.155018 0.000212 0.218285 16 6 0 -0.277468 -0.704345 -1.026212 17 6 0 -0.277327 0.704120 -1.026408 18 1 0 0.142110 -1.349203 -1.802503 19 1 0 0.142275 1.348699 -1.802905 20 6 0 -1.467145 -1.139526 -0.243220 21 6 0 -1.466823 1.139719 -0.243362 22 8 0 -1.949692 -2.219405 0.058114 23 8 0 -1.948918 2.219758 0.058116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577997 0.8581239 0.6509652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 468.6234065675 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\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Diels Alder\endo-ts-da-final.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) = -0.515047673060E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22987 Alpha occ. eigenvalues -- -1.19318 -1.18303 -0.97000 -0.89293 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60026 -0.58564 -0.57161 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48002 -0.47292 -0.45831 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02871 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10660 0.11413 0.11630 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14323 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17501 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150341 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150363 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083433 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861275 7 C 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 C 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083442 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861262 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.909906 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.900619 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140049 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.900622 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909895 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.258669 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.206886 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206868 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826730 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.826725 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678878 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678882 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.265265 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265268 Mulliken charges: 1 1 C -0.150341 2 H 0.152714 3 C -0.150363 4 H 0.152709 5 C -0.083433 6 H 0.138725 7 C -0.083442 8 H 0.138738 9 C -0.140047 10 H 0.090094 11 H 0.099381 12 C -0.140049 13 H 0.099378 14 H 0.090105 15 O -0.258669 16 C -0.206886 17 C -0.206868 18 H 0.173270 19 H 0.173275 20 C 0.321122 21 C 0.321118 22 O -0.265265 23 O -0.265268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002372 3 C 0.002346 5 C 0.055293 7 C 0.055295 9 C 0.049429 12 C 0.049435 15 O -0.258669 16 C -0.033616 17 C -0.033592 20 C 0.321122 21 C 0.321118 22 O -0.265265 23 O -0.265268 APT charges: 1 1 C -0.188976 2 H 0.147453 3 C -0.188993 4 H 0.147451 5 C -0.066492 6 H 0.098164 7 C -0.066528 8 H 0.098180 9 C -0.041907 10 H 0.036072 11 H 0.050502 12 C -0.041905 13 H 0.050492 14 H 0.036087 15 O -0.809751 16 C -0.150740 17 C -0.150701 18 H 0.116805 19 H 0.116817 20 C 1.115017 21 C 1.114945 22 O -0.711018 23 O -0.710976 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041523 3 C -0.041542 5 C 0.031672 7 C 0.031652 9 C 0.044667 12 C 0.044674 15 O -0.809751 16 C -0.033935 17 C -0.033883 20 C 1.115017 21 C 1.114945 22 O -0.711018 23 O -0.710976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8567 Y= -0.0007 Z= -1.9283 Tot= 6.1659 N-N= 4.686234065675D+02 E-N=-8.394501810826D+02 KE=-4.711708917663D+01 Exact polarizability: 98.582 0.004 121.591 0.851 0.002 82.630 Approx polarizability: 66.321 0.007 116.027 0.818 0.002 72.229 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 --- -806.4455 -1.8672 -1.1009 -0.5790 -0.0104 0.4319 Low frequencies --- 0.9131 62.4260 111.7336 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5100705 23.5791172 8.9840871 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 -- -806.4455 62.4260 111.7336 Red. masses -- 6.7019 4.3334 6.7999 Frc consts -- 2.5680 0.0099 0.0500 IR Inten -- 71.5262 1.5340 3.4360 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 3 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 4 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 5 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 6 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 7 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 8 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 9 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 10 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.07 0.00 -0.06 11 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 12 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 13 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 15 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 16 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 17 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 18 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 19 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 20 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 21 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 22 8 0.01 0.00 0.00 0.03 -0.06 -0.19 -0.21 0.01 -0.15 23 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.20 -0.01 -0.15 4 5 6 A A A Frequencies -- 113.6259 166.3872 188.0235 Red. masses -- 7.1837 15.5222 2.2244 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2323 0.9942 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 2 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 3 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 4 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 5 6 0.11 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.03 6 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 7 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 -0.09 -0.05 -0.02 8 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 9 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 10 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 11 1 0.07 0.16 -0.11 -0.01 0.00 0.04 0.11 0.24 0.37 12 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 13 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 14 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 15 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 16 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 17 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 18 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 19 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 20 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 21 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 22 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 23 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 7 8 9 A A A Frequencies -- 221.7173 241.4276 340.3226 Red. masses -- 4.0735 3.2230 3.0421 Frc consts -- 0.1180 0.1107 0.2076 IR Inten -- 4.6912 0.6153 0.4183 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.17 0.12 -0.02 0.08 0.15 0.00 0.05 2 1 -0.24 0.00 -0.26 0.24 0.00 0.17 0.31 0.00 0.14 3 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 0.15 0.00 0.05 4 1 -0.24 0.00 -0.26 -0.23 0.00 -0.17 0.31 0.00 0.14 5 6 0.10 0.00 -0.09 0.16 -0.08 0.15 -0.08 0.03 -0.07 6 1 0.14 0.00 -0.11 0.16 -0.08 0.20 -0.21 0.06 -0.15 7 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 -0.08 -0.03 -0.07 8 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 -0.21 -0.06 -0.15 9 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 0.07 0.00 0.11 10 1 0.36 0.00 0.06 -0.28 0.01 -0.08 0.28 -0.01 0.11 11 1 0.15 -0.01 0.22 0.09 -0.13 -0.35 -0.03 0.00 0.33 12 6 0.22 0.00 0.07 0.02 -0.07 0.06 0.07 0.00 0.11 13 1 0.15 0.01 0.22 -0.09 -0.13 0.35 -0.03 0.00 0.33 14 1 0.36 0.00 0.06 0.28 0.01 0.08 0.28 0.01 0.11 15 8 -0.07 0.00 0.02 0.00 0.03 0.00 0.03 0.00 0.03 16 6 -0.02 0.00 0.07 0.00 0.07 -0.01 -0.09 0.00 -0.14 17 6 -0.02 0.00 0.07 0.00 0.07 0.01 -0.09 0.00 -0.14 18 1 -0.04 0.01 0.05 0.08 0.06 0.05 -0.07 0.00 -0.13 19 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 -0.07 0.00 -0.13 20 6 -0.05 0.00 0.05 0.03 0.05 -0.02 -0.04 0.00 -0.06 21 6 -0.05 0.00 0.05 -0.03 0.05 0.02 -0.04 0.00 -0.06 22 8 -0.10 0.02 0.05 0.05 0.03 -0.04 -0.03 0.02 0.04 23 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 -0.03 -0.02 0.04 10 11 12 A A A Frequencies -- 392.2894 447.5275 492.3684 Red. masses -- 10.8549 7.7059 2.1133 Frc consts -- 0.9842 0.9093 0.3019 IR Inten -- 18.4986 0.2194 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 1 -0.07 0.00 0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 3 6 -0.04 0.00 0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 4 1 -0.07 0.00 0.01 -0.11 -0.06 -0.02 -0.53 -0.06 -0.26 5 6 0.03 -0.01 0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 6 1 0.10 -0.02 0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 7 6 0.03 0.01 0.06 0.06 0.00 0.07 0.09 0.03 0.06 8 1 0.10 0.02 0.12 0.02 -0.02 0.02 0.13 0.03 0.06 9 6 -0.05 0.00 -0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 10 1 -0.17 0.01 -0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 11 1 0.01 0.00 -0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 12 6 -0.05 0.00 -0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 13 1 0.01 0.00 -0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 14 1 -0.17 -0.01 -0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 15 8 0.25 0.00 -0.15 0.00 0.07 0.00 0.00 -0.01 0.00 16 6 0.17 -0.02 -0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 17 6 0.17 0.02 -0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 18 1 0.20 0.01 -0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 19 1 0.20 -0.01 -0.11 -0.09 -0.18 -0.37 0.03 0.05 0.07 20 6 0.14 -0.01 -0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 21 6 0.14 0.01 -0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 22 8 -0.32 0.28 0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 23 8 -0.32 -0.28 0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 549.6400 583.1861 600.5958 Red. masses -- 6.4140 5.5386 5.4324 Frc consts -- 1.1417 1.1099 1.1545 IR Inten -- 11.8629 0.8259 0.7999 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.06 0.10 0.18 -0.17 -0.11 0.02 0.19 2 1 -0.05 0.02 -0.12 0.09 0.04 -0.26 -0.15 -0.19 0.00 3 6 -0.01 0.06 0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 4 1 0.05 0.02 0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 5 6 0.04 0.02 -0.04 0.09 0.06 -0.12 0.05 0.31 0.02 6 1 -0.03 0.02 0.02 -0.06 0.06 0.06 0.07 0.30 0.00 7 6 -0.04 0.02 0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 8 1 0.03 0.02 -0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 9 6 0.06 -0.09 -0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 10 1 0.05 -0.05 -0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 11 1 0.08 -0.10 -0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 12 6 -0.06 -0.09 0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 13 1 -0.08 -0.10 0.12 -0.19 -0.14 0.09 0.16 0.13 -0.28 14 1 -0.05 -0.05 0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 15 8 0.00 -0.20 0.00 0.00 0.06 0.00 0.01 0.00 0.06 16 6 0.19 0.13 -0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 17 6 -0.19 0.13 0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 18 1 0.32 0.33 -0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 19 1 -0.32 0.33 0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 20 6 0.23 -0.13 -0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 21 6 -0.23 -0.13 0.04 0.09 0.04 0.00 -0.07 0.00 -0.08 22 8 -0.19 0.09 0.09 0.05 -0.03 -0.02 0.02 -0.01 0.02 23 8 0.19 0.09 -0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 16 17 18 A A A Frequencies -- 677.8656 698.3281 732.2822 Red. masses -- 7.2704 12.1336 5.9009 Frc consts -- 1.9683 3.4863 1.8644 IR Inten -- 6.6378 1.3912 5.9380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 0.01 2 1 0.02 0.06 0.00 0.01 0.01 0.00 0.02 0.01 0.01 3 6 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 1 0.02 -0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 -0.01 5 6 0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 0.01 0.02 6 1 0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 0.05 -0.12 7 6 0.03 0.11 0.02 0.00 0.02 0.00 -0.03 0.01 -0.02 8 1 0.21 0.15 0.18 0.00 0.02 0.02 0.15 0.05 0.12 9 6 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 10 1 -0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.03 11 1 0.02 0.01 -0.04 0.00 0.00 0.00 0.02 0.02 0.01 12 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 13 1 0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 14 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.03 15 8 0.13 0.00 0.18 -0.33 0.00 0.26 0.00 -0.02 0.00 16 6 0.05 -0.03 0.11 0.11 0.03 -0.04 -0.22 0.17 -0.11 17 6 0.05 0.03 0.11 0.11 -0.03 -0.04 0.22 0.17 0.11 18 1 0.31 0.09 0.15 -0.01 -0.25 0.13 -0.41 0.19 -0.20 19 1 0.31 -0.09 0.15 -0.01 0.25 0.13 0.41 0.19 0.20 20 6 -0.26 -0.04 -0.36 -0.06 0.39 -0.06 0.09 -0.05 0.31 21 6 -0.26 0.04 -0.36 -0.06 -0.39 -0.06 -0.09 -0.05 -0.31 22 8 0.05 -0.06 0.09 0.13 0.37 -0.06 -0.09 -0.10 -0.03 23 8 0.05 0.06 0.09 0.13 -0.37 -0.06 0.09 -0.10 0.03 19 20 21 A A A Frequencies -- 773.3687 800.3290 801.8503 Red. masses -- 6.3595 1.2579 1.1394 Frc consts -- 2.2410 0.4747 0.4316 IR Inten -- 2.2975 0.9896 62.4882 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.01 0.01 -0.02 -0.06 0.01 -0.01 2 1 -0.04 -0.03 -0.01 0.12 0.02 0.07 0.40 -0.06 0.22 3 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 4 1 0.04 -0.03 0.01 0.12 -0.02 0.07 0.40 0.06 0.22 5 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 1 -0.13 0.05 -0.12 0.07 -0.05 0.03 0.39 -0.08 0.27 7 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 8 1 0.13 0.05 0.12 0.07 0.05 0.03 0.39 0.08 0.27 9 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 10 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 11 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 12 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 13 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 17 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 18 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.07 -0.01 -0.06 19 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.07 0.01 -0.06 20 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 22 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 879.6807 895.8492 974.0207 Red. masses -- 1.5254 1.1396 1.5948 Frc consts -- 0.6955 0.5388 0.8915 IR Inten -- 1.6568 15.7684 0.1913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 0.05 0.01 0.04 0.10 0.04 -0.03 2 1 0.17 0.01 0.01 -0.35 0.05 -0.18 -0.22 0.05 -0.21 3 6 0.01 0.05 0.08 0.05 -0.01 0.04 -0.10 0.04 0.03 4 1 -0.17 0.01 -0.01 -0.35 -0.05 -0.18 0.22 0.05 0.21 5 6 -0.02 -0.08 -0.02 0.02 -0.02 0.01 0.01 -0.08 0.01 6 1 0.45 -0.18 0.37 0.21 -0.06 0.19 -0.32 -0.01 -0.14 7 6 0.02 -0.08 0.02 0.02 0.02 0.01 -0.01 -0.08 -0.01 8 1 -0.45 -0.18 -0.37 0.21 0.06 0.19 0.32 -0.01 0.14 9 6 -0.07 0.02 -0.01 -0.02 0.00 -0.01 -0.07 0.03 -0.01 10 1 0.12 0.02 -0.01 0.06 -0.09 0.03 0.09 0.07 -0.02 11 1 -0.15 0.02 0.20 -0.01 0.11 0.09 -0.12 0.03 0.14 12 6 0.07 0.02 0.01 -0.02 0.00 -0.01 0.07 0.03 0.01 13 1 0.15 0.02 -0.19 -0.01 -0.11 0.09 0.12 0.03 -0.14 14 1 -0.12 0.02 0.01 0.06 0.09 0.03 -0.09 0.07 0.02 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 16 6 -0.01 0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 -0.01 17 6 0.01 0.04 0.00 0.00 0.02 -0.02 0.05 0.00 0.01 18 1 0.02 0.06 0.01 -0.35 0.09 -0.31 0.30 -0.15 0.31 19 1 -0.01 0.06 0.00 -0.35 -0.09 -0.31 -0.30 -0.15 -0.31 20 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.00 21 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 0.00 22 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7663 982.9182 995.1698 Red. masses -- 1.3121 1.4263 1.9002 Frc consts -- 0.7436 0.8119 1.1088 IR Inten -- 1.7850 6.1708 0.0644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.11 -0.02 0.07 -0.04 -0.06 0.08 2 1 0.19 -0.01 0.15 -0.49 0.03 -0.26 -0.10 -0.08 0.02 3 6 -0.05 0.00 0.00 -0.11 -0.02 -0.07 0.04 -0.06 -0.08 4 1 0.19 0.01 0.14 0.49 0.03 0.26 0.10 -0.08 -0.02 5 6 0.06 -0.04 0.05 -0.02 0.02 -0.01 0.00 0.12 0.00 6 1 -0.38 0.05 -0.23 0.19 -0.03 0.14 0.26 0.06 0.14 7 6 0.06 0.04 0.05 0.02 0.02 0.01 0.00 0.12 0.00 8 1 -0.38 -0.05 -0.23 -0.20 -0.03 -0.14 -0.26 0.06 -0.14 9 6 0.01 -0.03 -0.03 -0.02 -0.01 -0.01 0.00 -0.04 -0.08 10 1 0.05 -0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 -0.08 11 1 0.07 0.16 0.01 -0.04 -0.01 0.06 -0.11 -0.13 0.14 12 6 0.01 0.03 -0.03 0.02 0.00 0.01 0.00 -0.04 0.08 13 1 0.07 -0.16 0.01 0.04 -0.01 -0.06 0.11 -0.13 -0.14 14 1 0.05 0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 0.08 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.03 0.03 0.00 0.02 -0.06 0.01 -0.04 17 6 0.01 0.00 0.03 -0.03 0.00 -0.02 0.06 0.01 0.04 18 1 -0.24 0.18 -0.27 -0.22 0.11 -0.22 0.34 -0.15 0.31 19 1 -0.24 -0.18 -0.27 0.22 0.11 0.21 -0.33 -0.15 -0.31 20 6 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 0.01 21 6 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 -0.01 22 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7273 1060.4004 1071.3479 Red. masses -- 2.1773 1.6517 1.9850 Frc consts -- 1.4379 1.0942 1.3424 IR Inten -- 1.7696 2.3194 7.1463 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 2 1 0.09 -0.16 -0.08 0.03 -0.20 -0.18 -0.03 0.02 -0.02 3 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 4 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 5 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 6 1 0.25 0.09 -0.45 0.22 -0.01 0.08 0.04 -0.03 0.04 7 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 8 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 9 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.02 0.00 0.04 10 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 11 1 -0.08 0.17 0.08 0.11 -0.07 -0.20 0.09 0.00 -0.15 12 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.03 0.00 -0.04 13 1 -0.08 -0.17 0.08 -0.11 -0.08 0.20 -0.09 0.00 0.15 14 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 15 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.17 0.00 16 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 17 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 18 1 -0.05 0.20 -0.11 0.06 -0.19 0.22 0.56 0.30 -0.08 19 1 -0.05 -0.20 -0.11 -0.06 -0.19 -0.22 -0.56 0.30 0.08 20 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 21 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 22 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 23 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 31 32 33 A A A Frequencies -- 1094.0748 1099.5401 1099.7328 Red. masses -- 1.6002 2.3284 1.7804 Frc consts -- 1.1285 1.6586 1.2687 IR Inten -- 5.1891 7.7916 13.9619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 2 1 -0.02 0.03 0.01 0.01 0.00 0.00 -0.14 0.34 0.19 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 4 1 -0.02 -0.03 0.01 0.00 -0.03 0.01 0.14 0.34 -0.19 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 6 1 0.03 -0.03 0.16 -0.04 0.00 0.05 0.05 -0.11 0.16 7 6 -0.03 0.00 0.00 -0.01 0.00 0.00 0.10 -0.08 0.03 8 1 0.03 0.03 0.16 -0.03 0.01 0.06 -0.05 -0.11 -0.16 9 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 10 1 0.06 0.05 -0.05 -0.01 -0.04 0.01 0.08 0.25 -0.10 11 1 -0.05 -0.19 0.01 -0.02 -0.04 0.04 0.23 0.18 -0.22 12 6 0.03 0.03 -0.02 0.02 0.02 -0.01 -0.10 0.01 0.02 13 1 -0.05 0.19 0.01 0.00 0.02 0.02 -0.23 0.18 0.23 14 1 0.06 -0.05 -0.05 0.00 0.02 0.00 -0.08 0.25 0.10 15 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.01 -0.06 0.00 16 6 -0.11 0.03 0.06 -0.12 -0.01 0.10 -0.04 0.02 0.00 17 6 -0.11 -0.03 0.06 -0.13 0.01 0.10 0.03 0.02 0.01 18 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.00 -0.14 0.15 19 1 0.27 -0.55 -0.16 -0.42 0.43 0.29 -0.03 -0.11 -0.13 20 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.02 0.00 21 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 22 8 0.02 0.05 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 23 8 0.02 -0.05 -0.02 0.04 -0.07 -0.02 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 1165.4568 1170.7398 1182.0112 Red. masses -- 1.2127 1.1503 1.2222 Frc consts -- 0.9705 0.9289 1.0061 IR Inten -- 1.6776 1.5689 0.7480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 2 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 3 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 4 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 5 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 6 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 7 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 8 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 9 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 10 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 11 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 12 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 13 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 14 1 0.26 -0.35 -0.18 0.05 -0.41 -0.09 0.00 0.11 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 17 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 19 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5563 1204.0777 1208.9032 Red. masses -- 1.4140 1.1491 3.0707 Frc consts -- 1.2028 0.9816 2.6440 IR Inten -- 1.1199 32.9937 234.1377 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 0.01 0.02 0.00 0.00 -0.01 0.00 2 1 -0.04 0.56 0.24 -0.06 0.30 0.15 0.02 -0.14 -0.08 3 6 0.02 -0.05 -0.07 -0.01 0.02 0.00 0.00 -0.01 0.00 4 1 -0.04 -0.56 0.24 0.06 0.30 -0.15 -0.02 -0.14 0.08 5 6 0.03 0.08 0.02 0.00 -0.01 -0.02 -0.02 0.00 0.00 6 1 -0.14 0.09 0.15 0.33 -0.01 -0.46 -0.18 0.00 0.31 7 6 0.03 -0.08 0.02 -0.01 -0.01 0.02 0.02 0.00 0.00 8 1 -0.14 -0.09 0.15 -0.33 -0.01 0.46 0.18 0.00 -0.31 9 6 -0.02 0.04 0.00 -0.02 -0.01 -0.01 0.02 0.01 0.00 10 1 -0.02 0.08 -0.01 -0.06 -0.21 0.06 0.02 0.13 -0.04 11 1 -0.13 -0.11 0.13 -0.01 0.01 0.00 0.03 0.04 -0.01 12 6 -0.02 -0.04 0.00 0.02 -0.01 0.01 -0.02 0.01 0.00 13 1 -0.13 0.12 0.13 0.01 0.01 0.00 -0.03 0.04 0.01 14 1 -0.02 -0.08 -0.01 0.06 -0.21 -0.06 -0.02 0.13 0.04 15 8 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 16 6 0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 0.05 0.02 17 6 0.02 -0.01 0.00 0.01 0.01 -0.01 0.01 0.05 -0.02 18 1 -0.07 0.01 -0.04 -0.04 -0.08 0.06 -0.33 -0.33 0.16 19 1 -0.07 -0.01 -0.04 0.04 -0.08 -0.06 0.33 -0.33 -0.16 20 6 0.00 0.00 0.00 0.03 -0.03 -0.02 0.12 -0.14 -0.10 21 6 0.00 0.00 0.00 -0.03 -0.03 0.02 -0.12 -0.14 0.10 22 8 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.01 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.01 40 41 42 A A A Frequencies -- 1240.4170 1306.5586 1335.6689 Red. masses -- 1.1165 2.8465 1.3215 Frc consts -- 1.0121 2.8630 1.3891 IR Inten -- 2.6950 10.9590 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 3 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 4 1 -0.02 -0.04 0.04 0.01 0.08 -0.05 0.07 0.39 -0.22 5 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 6 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 7 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 8 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 9 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 10 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 11 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 12 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 13 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 14 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 16 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 17 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 18 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 19 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 20 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4227 1391.4745 1403.8377 Red. masses -- 1.1131 8.0511 1.4351 Frc consts -- 1.2697 9.1845 1.6664 IR Inten -- 2.6310 207.6241 10.5266 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 0.02 -0.02 2 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.04 0.00 3 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 4 1 -0.01 -0.04 0.03 0.00 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 0.04 0.00 6 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 0.10 0.04 -0.10 7 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 0.02 -0.04 0.00 8 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 0.10 -0.04 -0.10 9 6 -0.03 0.05 0.02 0.02 0.00 -0.01 -0.08 -0.08 0.06 10 1 0.43 -0.24 0.08 -0.15 0.06 -0.02 0.48 -0.12 0.03 11 1 0.07 -0.25 -0.41 -0.02 0.08 0.14 0.11 -0.17 -0.42 12 6 0.03 0.05 -0.02 0.02 0.00 -0.01 -0.08 0.08 0.05 13 1 -0.07 -0.25 0.41 -0.02 -0.08 0.14 0.11 0.17 -0.41 14 1 -0.44 -0.24 -0.08 -0.15 -0.06 -0.02 0.48 0.11 0.03 15 8 0.00 0.00 0.00 -0.28 0.00 0.19 -0.01 0.00 0.01 16 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 0.01 17 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 0.01 18 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 -0.04 -0.02 0.00 19 1 0.03 -0.02 0.00 -0.23 0.24 0.18 -0.04 0.02 0.00 20 6 0.00 0.00 0.00 0.34 -0.22 -0.24 0.02 -0.01 -0.01 21 6 0.00 0.00 0.00 0.34 0.22 -0.24 0.02 0.01 -0.01 22 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1408.2161 1441.3989 1480.0894 Red. masses -- 2.0981 2.3169 5.6590 Frc consts -- 2.4514 2.8361 7.3041 IR Inten -- 1.5296 3.1184 98.2356 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 2 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 3 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 4 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 5 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 6 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 7 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 8 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 9 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 10 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 11 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 12 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 13 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 14 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.05 15 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 18 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 19 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 20 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 21 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 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 -- 1544.9294 1672.5365 1695.3868 Red. masses -- 4.5388 9.5412 8.4335 Frc consts -- 6.3828 15.7256 14.2822 IR Inten -- 2.7943 13.5358 18.2337 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 3 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 4 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 5 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 7 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 8 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 9 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 10 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 11 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 12 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 13 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.00 0.00 17 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 18 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 19 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3468 2175.7734 2985.5610 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1665 35.9178 5.7043 IR Inten -- 616.7624 199.7319 0.5082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 11 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 12 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 13 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 17 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 19 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 20 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 21 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 22 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 23 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0780 3078.3778 3079.2697 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8770 IR Inten -- 11.2919 6.3367 2.0305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 10 1 0.00 0.14 0.36 0.04 0.20 0.56 0.04 0.18 0.52 11 1 0.51 -0.20 0.21 -0.35 0.12 -0.17 -0.35 0.12 -0.17 12 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 13 1 0.51 0.20 0.21 -0.33 -0.11 -0.16 0.37 0.13 0.18 14 1 0.00 -0.14 0.36 0.04 -0.19 0.54 -0.04 0.19 -0.55 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 -- 3164.4906 3165.4579 3179.4853 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3637 6.3610 6.4200 IR Inten -- 49.5754 10.5623 46.1100 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 2 1 -0.07 -0.08 0.12 0.08 0.09 -0.13 -0.31 -0.35 0.51 3 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 4 1 0.07 -0.08 -0.11 0.09 -0.10 -0.14 0.31 -0.35 -0.51 5 6 -0.01 -0.06 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 6 1 0.10 0.69 0.07 -0.09 -0.65 -0.07 -0.02 -0.16 -0.02 7 6 0.01 -0.05 0.01 0.01 -0.06 0.01 0.00 0.01 0.00 8 1 -0.09 0.66 -0.07 -0.10 0.69 -0.07 0.02 -0.16 0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 61 62 63 A A A Frequencies -- 3189.8574 3220.1465 3226.9581 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6017 6.6718 IR Inten -- 73.8300 52.8187 86.2594 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 3 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.04 -0.04 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 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.41 0.50 19 1 -0.01 -0.02 0.02 0.27 0.41 -0.50 -0.27 -0.42 0.50 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 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 -- 1434.839902103.124242772.40805 X 0.99984 -0.00001 -0.01763 Y 0.00001 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85812 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.8 (Joules/Mol) 116.08838 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.82 160.76 163.48 239.39 270.52 (Kelvin) 319.00 347.36 489.65 564.42 643.89 708.41 790.81 839.07 864.12 975.30 1004.74 1053.59 1112.70 1151.49 1153.68 1265.66 1288.93 1401.40 1411.10 1414.20 1431.83 1523.27 1525.68 1541.43 1574.13 1581.99 1582.27 1676.83 1684.43 1700.65 1728.77 1732.40 1739.34 1784.68 1879.84 1921.73 2001.94 2002.02 2019.81 2026.11 2073.85 2129.52 2222.81 2406.40 2439.28 3020.49 3130.45 4295.55 4327.95 4429.09 4430.38 4552.99 4554.38 4574.56 4589.49 4633.07 4642.87 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.446 99.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.562 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340255D-68 -68.468196 -157.653846 Total V=0 0.421774D+17 16.625080 38.280661 Vib (Bot) 0.351868D-82 -82.453620 -189.856477 Vib (Bot) 1 0.330701D+01 0.519436 1.196044 Vib (Bot) 2 0.183236D+01 0.263010 0.605603 Vib (Bot) 3 0.180110D+01 0.255537 0.588397 Vib (Bot) 4 0.121260D+01 0.083718 0.192767 Vib (Bot) 5 0.106520D+01 0.027433 0.063167 Vib (Bot) 6 0.891500D+00 -0.049879 -0.114850 Vib (Bot) 7 0.811643D+00 -0.090635 -0.208695 Vib (Bot) 8 0.545504D+00 -0.263202 -0.606046 Vib (Bot) 9 0.456899D+00 -0.340180 -0.783294 Vib (Bot) 10 0.383956D+00 -0.415718 -0.957227 Vib (Bot) 11 0.336055D+00 -0.473589 -1.090480 Vib (Bot) 12 0.285617D+00 -0.544215 -1.253102 Vib (Bot) 13 0.260458D+00 -0.584262 -1.345313 Vib (Bot) 14 0.248467D+00 -0.604731 -1.392445 Vib (V=0) 0.436169D+03 2.639655 6.078030 Vib (V=0) 1 0.384460D+01 0.584851 1.346668 Vib (V=0) 2 0.239935D+01 0.380094 0.875198 Vib (V=0) 3 0.236921D+01 0.374604 0.862558 Vib (V=0) 4 0.181164D+01 0.258072 0.594233 Vib (V=0) 5 0.167672D+01 0.224460 0.516837 Vib (V=0) 6 0.152214D+01 0.182455 0.420118 Vib (V=0) 7 0.145329D+01 0.162353 0.373831 Vib (V=0) 8 0.123998D+01 0.093416 0.215097 Vib (V=0) 9 0.117732D+01 0.070893 0.163237 Vib (V=0) 10 0.113041D+01 0.053238 0.122584 Vib (V=0) 11 0.110244D+01 0.042355 0.097525 Vib (V=0) 12 0.107583D+01 0.031743 0.073090 Vib (V=0) 13 0.106377D+01 0.026848 0.061821 Vib (V=0) 14 0.105833D+01 0.024622 0.056695 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103540D+07 6.015109 13.850301 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013336 0.000012006 -0.000004359 2 1 0.000001514 0.000001516 0.000001669 3 6 -0.000036108 0.000025983 -0.000031623 4 1 -0.000000740 -0.000001849 0.000005357 5 6 0.000018057 -0.000019539 0.000023670 6 1 -0.000005999 0.000008138 -0.000007360 7 6 0.000013930 -0.000022600 0.000021462 8 1 -0.000001832 0.000005016 -0.000003101 9 6 0.000011632 0.000001219 -0.000013077 10 1 0.000000980 0.000003711 0.000001940 11 1 -0.000001904 0.000003748 -0.000001194 12 6 0.000010245 -0.000004902 -0.000013493 13 1 0.000007456 -0.000006964 0.000001226 14 1 -0.000001257 -0.000000811 0.000000212 15 8 -0.000001655 0.000007160 0.000011796 16 6 -0.000007025 -0.000040096 0.000011442 17 6 0.000004021 0.000025711 0.000025965 18 1 -0.000000849 0.000006448 -0.000007576 19 1 -0.000001139 -0.000002172 0.000000301 20 6 0.000002568 -0.000000480 -0.000009862 21 6 -0.000007577 0.000001093 -0.000003992 22 8 0.000004224 0.000002767 0.000000595 23 8 0.000004793 -0.000005103 -0.000009998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040096 RMS 0.000012362 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030153 RMS 0.000005422 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 --- -0.06636 0.00127 0.00419 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01253 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02497 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05169 Eigenvalues --- 0.05805 0.07196 0.07236 0.07873 0.07963 Eigenvalues --- 0.08726 0.10410 0.11071 0.11131 0.11741 Eigenvalues --- 0.13289 0.14511 0.16723 0.17270 0.25173 Eigenvalues --- 0.30783 0.31501 0.31748 0.32144 0.33625 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37231 0.37825 0.38936 0.39522 0.40345 Eigenvalues --- 0.40585 0.44243 0.49747 0.53871 0.60803 Eigenvalues --- 0.67288 1.17461 1.18354 Eigenvectors required to have negative eigenvalues: R11 R8 R19 D71 D73 1 0.57044 0.57042 -0.14523 0.13514 -0.13512 R2 R5 R3 D12 D9 1 0.12683 -0.12595 -0.12594 0.11271 -0.11270 Angle between quadratic step and forces= 65.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019443 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R2 2.64040 0.00000 0.00000 0.00001 0.00001 2.64040 R3 2.63247 0.00002 0.00000 0.00002 0.00002 2.63249 R4 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R5 2.63247 0.00003 0.00000 0.00002 0.00002 2.63249 R6 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R7 2.81672 0.00000 0.00000 -0.00002 -0.00002 2.81670 R8 4.08631 -0.00001 0.00000 0.00001 0.00001 4.08632 R9 2.08315 0.00000 0.00000 0.00002 0.00002 2.08317 R10 2.81670 0.00001 0.00000 -0.00001 -0.00001 2.81670 R11 4.08624 -0.00001 0.00000 0.00008 0.00008 4.08632 R12 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12108 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.87801 -0.00001 0.00000 -0.00002 -0.00002 2.87799 R15 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R16 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R17 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R18 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R19 2.66161 0.00002 0.00000 0.00004 0.00004 2.66166 R20 2.06535 0.00000 0.00000 -0.00002 -0.00002 2.06534 R21 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R22 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R23 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R24 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R25 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 A1 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A2 2.10716 0.00000 0.00000 0.00001 0.00001 2.10716 A3 2.06326 0.00000 0.00000 0.00001 0.00001 2.06326 A4 2.10009 0.00000 0.00000 0.00003 0.00003 2.10013 A5 2.06329 -0.00001 0.00000 -0.00002 -0.00002 2.06326 A6 2.10714 0.00001 0.00000 0.00003 0.00003 2.10716 A7 2.09402 -0.00001 0.00000 -0.00010 -0.00010 2.09392 A8 2.09292 0.00001 0.00000 0.00011 0.00011 2.09302 A9 1.68870 0.00000 0.00000 -0.00009 -0.00009 1.68861 A10 2.02898 0.00000 0.00000 0.00009 0.00009 2.02907 A11 1.71115 0.00000 0.00000 -0.00006 -0.00006 1.71110 A12 1.65528 -0.00001 0.00000 -0.00008 -0.00008 1.65520 A13 2.09401 -0.00001 0.00000 -0.00009 -0.00009 2.09392 A14 2.09278 0.00001 0.00000 0.00024 0.00024 2.09302 A15 1.68878 0.00000 0.00000 -0.00017 -0.00017 1.68861 A16 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A17 1.71105 0.00000 0.00000 0.00004 0.00004 1.71110 A18 1.65540 -0.00001 0.00000 -0.00020 -0.00020 1.65520 A19 1.92127 0.00000 0.00000 0.00003 0.00003 1.92130 A20 1.87550 0.00000 0.00000 -0.00004 -0.00004 1.87546 A21 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A22 1.85768 0.00000 0.00000 0.00002 0.00002 1.85771 A23 1.91891 0.00000 0.00000 -0.00001 -0.00001 1.91890 A24 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A25 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A26 1.87534 0.00001 0.00000 0.00012 0.00012 1.87546 A27 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92130 A28 1.90379 0.00000 0.00000 -0.00001 -0.00001 1.90377 A29 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A30 1.85778 0.00000 0.00000 -0.00007 -0.00007 1.85771 A31 1.88434 0.00000 0.00000 -0.00001 -0.00001 1.88433 A32 1.87758 0.00000 0.00000 0.00000 0.00000 1.87757 A33 1.54659 0.00000 0.00000 0.00012 0.00012 1.54671 A34 1.74571 0.00001 0.00000 0.00001 0.00001 1.74572 A35 2.20171 0.00000 0.00000 -0.00001 -0.00001 2.20170 A36 1.86750 0.00000 0.00000 -0.00003 -0.00003 1.86748 A37 2.10332 0.00000 0.00000 -0.00003 -0.00003 2.10329 A38 1.87759 0.00000 0.00000 -0.00002 -0.00002 1.87757 A39 1.54675 0.00000 0.00000 -0.00004 -0.00004 1.54671 A40 1.74549 0.00001 0.00000 0.00023 0.00023 1.74572 A41 2.20174 0.00000 0.00000 -0.00004 -0.00004 2.20170 A42 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A43 2.10333 0.00000 0.00000 -0.00004 -0.00004 2.10329 A44 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A45 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A46 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A47 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A48 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A49 2.35206 0.00000 0.00000 -0.00002 -0.00002 2.35203 D1 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D2 -2.97262 -0.00001 0.00000 -0.00012 -0.00012 -2.97273 D3 2.97256 0.00000 0.00000 0.00017 0.00017 2.97273 D4 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D5 0.01830 0.00000 0.00000 0.00015 0.00015 0.01845 D6 -2.72325 -0.00001 0.00000 -0.00013 -0.00013 -2.72339 D7 1.82217 0.00000 0.00000 -0.00001 -0.00001 1.82216 D8 -2.95368 0.00000 0.00000 0.00011 0.00011 -2.95357 D9 0.58795 -0.00001 0.00000 -0.00017 -0.00017 0.58778 D10 -1.14982 0.00000 0.00000 -0.00004 -0.00004 -1.14986 D11 2.95350 0.00000 0.00000 0.00008 0.00008 2.95357 D12 -0.58823 0.00001 0.00000 0.00045 0.00045 -0.58778 D13 1.14970 0.00000 0.00000 0.00016 0.00016 1.14986 D14 -0.01828 0.00000 0.00000 -0.00017 -0.00017 -0.01845 D15 2.72318 0.00000 0.00000 0.00020 0.00020 2.72339 D16 -1.82207 0.00000 0.00000 -0.00009 -0.00009 -1.82216 D17 -2.72214 0.00001 0.00000 0.00000 0.00000 -2.72214 D18 1.54487 0.00000 0.00000 -0.00003 -0.00003 1.54484 D19 -0.56222 0.00001 0.00000 0.00001 0.00001 -0.56220 D20 0.80509 0.00000 0.00000 -0.00023 -0.00023 0.80486 D21 -1.21109 0.00000 0.00000 -0.00025 -0.00025 -1.21134 D22 2.96501 0.00000 0.00000 -0.00022 -0.00022 2.96480 D23 -0.96535 0.00000 0.00000 -0.00014 -0.00014 -0.96548 D24 -2.98152 0.00000 0.00000 -0.00016 -0.00016 -2.98168 D25 1.19458 0.00001 0.00000 -0.00012 -0.00012 1.19446 D26 1.00406 0.00000 0.00000 -0.00004 -0.00004 1.00402 D27 -3.05064 0.00001 0.00000 -0.00001 -0.00001 -3.05064 D28 -0.94297 0.00001 0.00000 -0.00001 -0.00001 -0.94299 D29 3.12746 -0.00001 0.00000 -0.00019 -0.00019 3.12728 D30 -0.92724 0.00000 0.00000 -0.00015 -0.00015 -0.92739 D31 1.18043 0.00000 0.00000 -0.00016 -0.00016 1.18027 D32 -1.10661 0.00000 0.00000 -0.00012 -0.00012 -1.10674 D33 1.12187 0.00000 0.00000 -0.00009 -0.00009 1.12178 D34 -3.05365 0.00000 0.00000 -0.00009 -0.00009 -3.05374 D35 0.56277 -0.00001 0.00000 -0.00057 -0.00057 0.56220 D36 -1.54421 0.00000 0.00000 -0.00063 -0.00063 -1.54484 D37 2.72274 -0.00001 0.00000 -0.00060 -0.00060 2.72214 D38 -2.96456 0.00000 0.00000 -0.00023 -0.00023 -2.96480 D39 1.21163 0.00000 0.00000 -0.00029 -0.00029 1.21134 D40 -0.80460 0.00000 0.00000 -0.00026 -0.00026 -0.80486 D41 -1.19416 -0.00001 0.00000 -0.00029 -0.00029 -1.19446 D42 2.98203 0.00000 0.00000 -0.00035 -0.00035 2.98168 D43 0.96580 0.00000 0.00000 -0.00032 -0.00032 0.96548 D44 -1.00383 -0.00001 0.00000 -0.00019 -0.00019 -1.00402 D45 3.05077 -0.00001 0.00000 -0.00013 -0.00013 3.05064 D46 0.94309 -0.00001 0.00000 -0.00010 -0.00010 0.94299 D47 -3.12721 0.00000 0.00000 -0.00006 -0.00006 -3.12728 D48 0.92739 0.00000 0.00000 0.00000 0.00000 0.92739 D49 -1.18030 0.00000 0.00000 0.00003 0.00003 -1.18027 D50 1.10675 0.00000 0.00000 -0.00001 -0.00001 1.10674 D51 -1.12183 0.00001 0.00000 0.00005 0.00005 -1.12178 D52 3.05367 0.00000 0.00000 0.00008 0.00008 3.05374 D53 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D54 2.09056 0.00000 0.00000 0.00048 0.00048 2.09103 D55 -2.16163 0.00000 0.00000 0.00038 0.00038 -2.16125 D56 2.16087 0.00000 0.00000 0.00038 0.00038 2.16125 D57 -2.03142 0.00000 0.00000 0.00051 0.00051 -2.03091 D58 -0.00042 0.00000 0.00000 0.00042 0.00042 0.00000 D59 -2.09142 0.00000 0.00000 0.00039 0.00039 -2.09103 D60 -0.00053 0.00000 0.00000 0.00053 0.00053 0.00000 D61 2.03048 0.00000 0.00000 0.00043 0.00043 2.03091 D62 0.00891 0.00000 0.00000 0.00030 0.00030 0.00921 D63 -3.12464 0.00000 0.00000 0.00029 0.00029 -3.12435 D64 -0.00882 -0.00001 0.00000 -0.00038 -0.00038 -0.00921 D65 3.12492 -0.00001 0.00000 -0.00058 -0.00058 3.12435 D66 -0.00011 0.00000 0.00000 0.00011 0.00011 0.00000 D67 1.77225 0.00000 0.00000 0.00003 0.00003 1.77228 D68 -1.86252 -0.00001 0.00000 -0.00013 -0.00013 -1.86266 D69 -1.77225 0.00000 0.00000 -0.00003 -0.00003 -1.77228 D70 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D71 2.64853 -0.00001 0.00000 -0.00028 -0.00028 2.64825 D72 1.86255 0.00000 0.00000 0.00011 0.00011 1.86265 D73 -2.64827 0.00000 0.00000 0.00002 0.00002 -2.64825 D74 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D75 1.94931 0.00000 0.00000 -0.00010 -0.00010 1.94921 D76 -1.20244 0.00000 0.00000 -0.00010 -0.00010 -1.20254 D77 -0.00557 0.00000 0.00000 -0.00009 -0.00009 -0.00566 D78 3.12586 0.00000 0.00000 -0.00008 -0.00008 3.12578 D79 -2.68738 0.00000 0.00000 0.00003 0.00003 -2.68735 D80 0.44404 0.00000 0.00000 0.00004 0.00004 0.44409 D81 -1.94947 0.00000 0.00000 0.00026 0.00026 -1.94921 D82 1.20204 0.00000 0.00000 0.00050 0.00050 1.20254 D83 0.00533 0.00000 0.00000 0.00033 0.00033 0.00566 D84 -3.12635 0.00001 0.00000 0.00057 0.00057 -3.12578 D85 2.68718 0.00000 0.00000 0.00017 0.00017 2.68735 D86 -0.44450 0.00000 0.00000 0.00042 0.00042 -0.44409 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-3.517694D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1006 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3972 -DE/DX = 0.0 ! ! R3 R(1,5) 1.393 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1006 -DE/DX = 0.0 ! ! R5 R(3,7) 1.393 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R7 R(5,9) 1.4905 -DE/DX = 0.0 ! ! R8 R(5,16) 2.1624 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R10 R(7,12) 1.4905 -DE/DX = 0.0 ! ! R11 R(7,17) 2.1623 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1224 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R14 R(9,12) 1.523 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1224 -DE/DX = 0.0 ! ! R17 R(15,20) 1.409 -DE/DX = 0.0 ! ! R18 R(15,21) 1.409 -DE/DX = 0.0 ! ! R19 R(16,17) 1.4085 -DE/DX = 0.0 ! ! R20 R(16,18) 1.0929 -DE/DX = 0.0 ! ! R21 R(16,20) 1.4892 -DE/DX = 0.0 ! ! R22 R(17,19) 1.0929 -DE/DX = 0.0 ! ! R23 R(17,21) 1.4892 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2206 -DE/DX = 0.0 ! ! R25 R(21,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.3287 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7312 -DE/DX = 0.0 ! ! A3 A(3,1,5) 118.2159 -DE/DX = 0.0 ! ! A4 A(1,3,4) 120.3264 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2177 -DE/DX = 0.0 ! ! A6 A(4,3,7) 120.73 -DE/DX = 0.0 ! ! A7 A(1,5,6) 119.9787 -DE/DX = 0.0 ! ! A8 A(1,5,9) 119.9152 -DE/DX = 0.0 ! ! A9 A(1,5,16) 96.7554 -DE/DX = 0.0 ! ! A10 A(6,5,9) 116.2522 -DE/DX = 0.0 ! ! A11 A(6,5,16) 98.0418 -DE/DX = 0.0 ! ! A12 A(9,5,16) 94.8408 -DE/DX = 0.0 ! ! A13 A(3,7,8) 119.9779 -DE/DX = 0.0 ! ! A14 A(3,7,12) 119.9077 -DE/DX = 0.0 ! ! A15 A(3,7,17) 96.7602 -DE/DX = 0.0 ! ! A16 A(8,7,12) 116.2583 -DE/DX = 0.0 ! ! A17 A(8,7,17) 98.0361 -DE/DX = 0.0 ! ! A18 A(12,7,17) 94.8476 -DE/DX = 0.0 ! ! A19 A(5,9,10) 110.0809 -DE/DX = 0.0 ! ! A20 A(5,9,11) 107.4582 -DE/DX = 0.0 ! ! A21 A(5,9,12) 113.5592 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.4374 -DE/DX = 0.0 ! ! A23 A(10,9,12) 109.9456 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.079 -DE/DX = 0.0 ! ! A25 A(7,12,9) 113.5603 -DE/DX = 0.0 ! ! A26 A(7,12,13) 107.4493 -DE/DX = 0.0 ! ! A27 A(7,12,14) 110.0839 -DE/DX = 0.0 ! ! A28 A(9,12,13) 109.0791 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.9449 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.4429 -DE/DX = 0.0 ! ! A31 A(20,15,21) 107.9648 -DE/DX = 0.0 ! ! A32 A(5,16,17) 107.5773 -DE/DX = 0.0 ! ! A33 A(5,16,18) 88.6133 -DE/DX = 0.0 ! ! A34 A(5,16,20) 100.0218 -DE/DX = 0.0 ! ! A35 A(17,16,18) 126.1488 -DE/DX = 0.0 ! ! A36 A(17,16,20) 107.0001 -DE/DX = 0.0 ! ! A37 A(18,16,20) 120.5113 -DE/DX = 0.0 ! ! A38 A(7,17,16) 107.5781 -DE/DX = 0.0 ! ! A39 A(7,17,19) 88.6224 -DE/DX = 0.0 ! ! A40 A(7,17,21) 100.0092 -DE/DX = 0.0 ! ! A41 A(16,17,19) 126.1505 -DE/DX = 0.0 ! ! A42 A(16,17,21) 106.9984 -DE/DX = 0.0 ! ! A43 A(19,17,21) 120.5118 -DE/DX = 0.0 ! ! A44 A(15,20,16) 109.0169 -DE/DX = 0.0 ! ! A45 A(15,20,22) 116.2189 -DE/DX = 0.0 ! ! A46 A(16,20,22) 134.762 -DE/DX = 0.0 ! ! A47 A(15,21,17) 109.0172 -DE/DX = 0.0 ! ! A48 A(15,21,23) 116.2178 -DE/DX = 0.0 ! ! A49 A(17,21,23) 134.7629 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0075 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.3184 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.3153 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 0.0044 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 1.0487 -DE/DX = 0.0 ! ! D6 D(2,1,5,9) -156.0308 -DE/DX = 0.0 ! ! D7 D(2,1,5,16) 104.4025 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -169.2335 -DE/DX = 0.0 ! ! D9 D(3,1,5,9) 33.687 -DE/DX = 0.0 ! ! D10 D(3,1,5,16) -65.8797 -DE/DX = 0.0 ! ! D11 D(1,3,7,8) 169.2228 -DE/DX = 0.0 ! ! D12 D(1,3,7,12) -33.7029 -DE/DX = 0.0 ! ! D13 D(1,3,7,17) 65.8731 -DE/DX = 0.0 ! ! D14 D(4,3,7,8) -1.0473 -DE/DX = 0.0 ! ! D15 D(4,3,7,12) 156.027 -DE/DX = 0.0 ! ! D16 D(4,3,7,17) -104.3971 -DE/DX = 0.0 ! ! D17 D(1,5,9,10) -155.9672 -DE/DX = 0.0 ! ! D18 D(1,5,9,11) 88.5144 -DE/DX = 0.0 ! ! D19 D(1,5,9,12) -32.2126 -DE/DX = 0.0 ! ! D20 D(6,5,9,10) 46.128 -DE/DX = 0.0 ! ! D21 D(6,5,9,11) -69.3904 -DE/DX = 0.0 ! ! D22 D(6,5,9,12) 169.8826 -DE/DX = 0.0 ! ! D23 D(16,5,9,10) -55.3102 -DE/DX = 0.0 ! ! D24 D(16,5,9,11) -170.8286 -DE/DX = 0.0 ! ! D25 D(16,5,9,12) 68.4444 -DE/DX = 0.0 ! ! D26 D(1,5,16,17) 57.5287 -DE/DX = 0.0 ! ! D27 D(1,5,16,18) -174.7887 -DE/DX = 0.0 ! ! D28 D(1,5,16,20) -54.0283 -DE/DX = 0.0 ! ! D29 D(6,5,16,17) 179.1905 -DE/DX = 0.0 ! ! D30 D(6,5,16,18) -53.1268 -DE/DX = 0.0 ! ! D31 D(6,5,16,20) 67.6335 -DE/DX = 0.0 ! ! D32 D(9,5,16,17) -63.4043 -DE/DX = 0.0 ! ! D33 D(9,5,16,18) 64.2784 -DE/DX = 0.0 ! ! D34 D(9,5,16,20) -174.9612 -DE/DX = 0.0 ! ! D35 D(3,7,12,9) 32.2446 -DE/DX = 0.0 ! ! D36 D(3,7,12,13) -88.477 -DE/DX = 0.0 ! ! D37 D(3,7,12,14) 156.0015 -DE/DX = 0.0 ! ! D38 D(8,7,12,9) -169.857 -DE/DX = 0.0 ! ! D39 D(8,7,12,13) 69.4214 -DE/DX = 0.0 ! ! D40 D(8,7,12,14) -46.1001 -DE/DX = 0.0 ! ! D41 D(17,7,12,9) -68.4206 -DE/DX = 0.0 ! ! D42 D(17,7,12,13) 170.8579 -DE/DX = 0.0 ! ! D43 D(17,7,12,14) 55.3363 -DE/DX = 0.0 ! ! D44 D(3,7,17,16) -57.5154 -DE/DX = 0.0 ! ! D45 D(3,7,17,19) 174.7964 -DE/DX = 0.0 ! ! D46 D(3,7,17,21) 54.0348 -DE/DX = 0.0 ! ! D47 D(8,7,17,16) -179.1762 -DE/DX = 0.0 ! ! D48 D(8,7,17,19) 53.1357 -DE/DX = 0.0 ! ! D49 D(8,7,17,21) -67.626 -DE/DX = 0.0 ! ! D50 D(12,7,17,16) 63.4119 -DE/DX = 0.0 ! ! D51 D(12,7,17,19) -64.2762 -DE/DX = 0.0 ! ! D52 D(12,7,17,21) 174.9622 -DE/DX = 0.0 ! ! D53 D(5,9,12,7) -0.0196 -DE/DX = 0.0 ! ! D54 D(5,9,12,13) 119.78 -DE/DX = 0.0 ! ! D55 D(5,9,12,14) -123.8521 -DE/DX = 0.0 ! ! D56 D(10,9,12,7) 123.8087 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -116.3917 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) -0.0239 -DE/DX = 0.0 ! ! D59 D(11,9,12,7) -119.8298 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -0.0302 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) 116.3377 -DE/DX = 0.0 ! ! D62 D(21,15,20,16) 0.5104 -DE/DX = 0.0 ! ! D63 D(21,15,20,22) -179.0286 -DE/DX = 0.0 ! ! D64 D(20,15,21,17) -0.5055 -DE/DX = 0.0 ! ! D65 D(20,15,21,23) 179.045 -DE/DX = 0.0 ! ! D66 D(5,16,17,7) -0.0066 -DE/DX = 0.0 ! ! D67 D(5,16,17,19) 101.5425 -DE/DX = 0.0 ! ! D68 D(5,16,17,21) -106.7145 -DE/DX = 0.0 ! ! D69 D(18,16,17,7) -101.5423 -DE/DX = 0.0 ! ! D70 D(18,16,17,19) 0.0068 -DE/DX = 0.0 ! ! D71 D(18,16,17,21) 151.7497 -DE/DX = 0.0 ! ! D72 D(20,16,17,7) 106.716 -DE/DX = 0.0 ! ! D73 D(20,16,17,19) -151.7349 -DE/DX = 0.0 ! ! D74 D(20,16,17,21) 0.008 -DE/DX = 0.0 ! ! D75 D(5,16,20,15) 111.6875 -DE/DX = 0.0 ! ! D76 D(5,16,20,22) -68.8949 -DE/DX = 0.0 ! ! D77 D(17,16,20,15) -0.3191 -DE/DX = 0.0 ! ! D78 D(17,16,20,22) 179.0986 -DE/DX = 0.0 ! ! D79 D(18,16,20,15) -153.9758 -DE/DX = 0.0 ! ! D80 D(18,16,20,22) 25.4419 -DE/DX = 0.0 ! ! D81 D(7,17,21,15) -111.6962 -DE/DX = 0.0 ! ! D82 D(7,17,21,23) 68.8718 -DE/DX = 0.0 ! ! D83 D(16,17,21,15) 0.3056 -DE/DX = 0.0 ! ! D84 D(16,17,21,23) -179.1264 -DE/DX = 0.0 ! ! D85 D(19,17,21,15) 153.9638 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 30 15:56:52 2015.