Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11128. 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 22-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Die ls Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_En do_Product.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 -2.19814 1.18003 0. C -2.45592 1.82569 -1.2402 C -2.45602 -0.90944 -1.24024 C -2.19833 -0.26384 -0.00001 H -2.15205 1.77351 0.8831 H -2.15207 -0.85734 0.88306 C -0.92336 1.15453 -2.33601 H -1.17728 1.64007 -3.25064 C -0.92343 -0.23833 -2.33603 H -1.17739 -0.72383 -3.25068 H -2.2691 -1.94896 -1.32867 H -2.26896 2.8652 -1.32859 C -3.55825 -0.30502 -2.0352 H -3.62102 -0.69558 -3.08222 H -4.44598 -0.69292 -1.47463 C -3.55817 1.22134 -2.03522 H -3.62079 1.61185 -3.08226 H -4.44592 1.60934 -1.47478 O 1.00089 0.45798 -1.34937 C 0.24948 -0.68456 -1.64016 O 0.7974 -1.75138 -1.41761 C 0.24957 1.60064 -1.64016 O 0.79777 2.66733 -1.41759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4218 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4439 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.065 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.0 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0599 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4218 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.0 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0599 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4873 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.065 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0662 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.3929 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.4349 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0662 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4349 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1193 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1193 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5264 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1193 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1193 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.3981 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.3981 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2198 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.0067 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.561 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 123.8673 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 100.7545 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.0886 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 114.5887 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.5262 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.9701 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 118.9901 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 100.7593 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.0899 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 114.584 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.5258 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.9714 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 118.9906 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.0082 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 123.8679 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 118.5634 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 97.7414 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6061 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 104.8531 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 117.0885 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 117.976 calculate D2E/DX2 analytically ! ! A24 A(9,7,22) 108.116 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6081 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 97.7408 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 104.8512 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 117.0898 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 108.1152 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 117.9759 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 113.5622 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 100.3261 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.9752 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 107.6443 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.4221 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2801 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.9761 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 113.5608 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 100.3284 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.4208 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.2805 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 107.6438 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 109.6227 calculate D2E/DX2 analytically ! ! A44 A(9,20,19) 106.6214 calculate D2E/DX2 analytically ! ! A45 A(9,20,21) 136.6879 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 115.8092 calculate D2E/DX2 analytically ! ! A47 A(7,22,19) 106.621 calculate D2E/DX2 analytically ! ! A48 A(7,22,23) 136.6962 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 115.8006 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -61.3098 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -167.4723 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 42.7023 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 126.972 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 20.8095 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -129.0159 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0126 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -171.2583 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 171.2486 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0223 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 178.4896 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 56.0602 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) -59.786 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.582 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.9886 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) 62.1424 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.4719 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -60.9575 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,22) -176.8036 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -41.4027 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -169.0301 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 76.414 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 64.3378 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -63.2896 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.8455 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 168.7401 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 41.1126 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -73.4432 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 61.292 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -126.957 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 167.4575 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -20.7915 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -42.7226 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 129.0284 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -56.0555 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -178.4869 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 59.7897 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.9864 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.5822 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -62.1413 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 60.9589 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.4725 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 176.8041 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 169.0427 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -76.4015 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 41.413 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 63.2975 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.8533 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -64.3322 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -41.1053 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 73.4505 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -168.735 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0008 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 110.048 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -113.7554 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -110.0483 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0006 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 136.1971 calculate D2E/DX2 analytically ! ! D59 D(22,7,9,3) 113.7555 calculate D2E/DX2 analytically ! ! D60 D(22,7,9,10) -136.1957 calculate D2E/DX2 analytically ! ! D61 D(22,7,9,20) 0.0008 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) 122.5824 calculate D2E/DX2 analytically ! ! D63 D(2,7,22,23) -69.1843 calculate D2E/DX2 analytically ! ! D64 D(8,7,22,19) -130.04 calculate D2E/DX2 analytically ! ! D65 D(8,7,22,23) 38.1933 calculate D2E/DX2 analytically ! ! D66 D(9,7,22,19) 5.709 calculate D2E/DX2 analytically ! ! D67 D(9,7,22,23) 173.9423 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,19) -122.5851 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,21) 69.1752 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,19) -5.7106 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,21) -173.9504 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,19) 130.0394 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,21) -38.2003 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) -0.0037 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 129.2224 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -111.9369 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -129.232 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) -0.006 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 118.8347 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 111.926 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -118.8479 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) -0.0073 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,9) 9.4445 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) -179.49 calculate D2E/DX2 analytically ! ! D85 D(20,19,22,7) -9.444 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) 179.4933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.198136 1.180032 0.000000 2 6 0 -2.455924 1.825689 -1.240199 3 6 0 -2.456019 -0.909442 -1.240240 4 6 0 -2.198333 -0.263838 -0.000007 5 1 0 -2.152049 1.773507 0.883097 6 1 0 -2.152065 -0.857343 0.883057 7 6 0 -0.923360 1.154533 -2.336009 8 1 0 -1.177283 1.640070 -3.250638 9 6 0 -0.923426 -0.238325 -2.336033 10 1 0 -1.177385 -0.723830 -3.250679 11 1 0 -2.269099 -1.948960 -1.328670 12 1 0 -2.268963 2.865196 -1.328595 13 6 0 -3.558253 -0.305022 -2.035199 14 1 0 -3.621016 -0.695575 -3.082221 15 1 0 -4.445978 -0.692917 -1.474634 16 6 0 -3.558174 1.221339 -2.035216 17 1 0 -3.620787 1.611851 -3.082265 18 1 0 -4.445922 1.609345 -1.474777 19 8 0 1.000891 0.457976 -1.349368 20 6 0 0.249479 -0.684560 -1.640162 21 8 0 0.797400 -1.751383 -1.417613 22 6 0 0.249565 1.600639 -1.640158 23 8 0 0.797773 2.667327 -1.417591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421767 0.000000 3 C 2.443481 2.735131 0.000000 4 C 1.443870 2.443472 1.421753 0.000000 5 H 1.064987 2.145564 3.434992 2.220989 0.000000 6 H 2.220992 3.434997 2.145574 1.064984 2.630851 7 C 2.661323 2.000000 2.794592 3.015665 3.500778 8 H 3.438085 2.389821 3.489538 3.903077 4.249205 9 C 3.015571 2.794558 2.000000 2.661401 3.989960 10 H 3.903016 3.489519 2.389816 3.438138 4.926943 11 H 3.400145 3.780305 1.059885 2.147088 4.331556 12 H 2.147082 1.059879 3.780302 3.400146 2.469217 13 C 2.863100 2.527268 1.487348 2.448078 3.848915 14 H 3.878476 3.332755 2.189943 3.422055 4.896731 15 H 3.276473 3.218486 2.015381 2.722231 4.111478 16 C 2.448166 1.487363 2.527243 2.863039 3.286126 17 H 3.422099 2.189940 3.332665 3.878389 4.231715 18 H 2.722466 2.015422 3.218541 3.276495 3.293687 19 O 3.546255 3.719156 3.719134 3.546381 4.081121 20 C 3.486782 3.712213 2.744126 2.976390 4.263363 21 O 4.424483 4.838495 3.365272 3.632741 5.139783 22 C 2.976284 2.744136 3.712227 3.486915 3.487757 23 O 3.632779 3.365467 4.838584 4.424695 3.846236 6 7 8 9 10 6 H 0.000000 7 C 3.989955 0.000000 8 H 4.926937 1.066194 0.000000 9 C 3.500754 1.392858 2.104593 0.000000 10 H 4.249188 2.104614 2.363900 1.066202 0.000000 11 H 2.469222 3.529506 4.215111 2.398309 2.527232 12 H 4.331555 2.398311 2.527242 3.529482 4.215099 13 C 3.286128 3.027119 3.306009 2.652784 2.705795 14 H 4.231715 3.355157 3.384588 2.835994 2.449593 15 H 3.293596 4.069874 4.391057 3.654727 3.720079 16 C 3.848945 2.652769 2.705777 3.027045 3.305932 17 H 4.896717 2.835868 2.449461 3.354961 3.384373 18 H 4.111655 3.654725 3.720031 4.069843 4.390998 19 O 4.081043 2.271870 3.123558 2.271858 3.123545 20 C 3.487678 2.289546 3.167521 1.434946 2.152034 21 O 3.846002 3.499831 4.331433 2.468620 2.883708 22 C 4.263346 1.434912 2.151998 2.289529 3.167511 23 O 5.139828 2.468671 2.883776 3.499840 4.331444 11 12 13 14 15 11 H 0.000000 12 H 4.814156 0.000000 13 C 2.205365 3.494545 0.000000 14 H 2.544325 4.193130 1.119252 0.000000 15 H 2.517489 4.173834 1.119263 1.806904 0.000000 16 C 3.494526 2.205367 1.526361 2.185115 2.183306 17 H 4.193033 2.544338 2.185100 2.307426 2.928715 18 H 4.173900 2.517476 2.183307 2.928652 2.302262 19 O 4.060369 4.060429 4.673149 5.069071 5.568538 20 C 2.835308 4.363530 3.846938 4.130422 4.698381 21 O 3.074144 5.542861 4.630884 4.838186 5.349449 22 C 4.363525 2.835341 4.276340 4.725838 5.228377 23 O 5.542898 3.074402 5.309545 5.797051 6.228276 16 17 18 19 20 16 C 0.000000 17 H 1.119254 0.000000 18 H 1.119258 1.806896 0.000000 19 O 4.673134 5.068951 5.568586 0.000000 20 C 4.276300 4.725688 5.228398 1.398059 0.000000 21 O 5.309381 5.796791 6.228177 2.219760 1.219777 22 C 3.846923 4.130305 4.698407 1.398116 2.285200 23 O 4.631049 4.838268 5.349668 2.219717 3.403720 21 22 23 21 O 0.000000 22 C 3.403778 0.000000 23 O 4.418710 1.219791 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 1.023704 -0.721959 1.436697 2 6 0 1.255902 -1.367616 0.191453 3 6 0 1.255998 1.367515 0.191412 4 6 0 1.023902 0.721911 1.436687 5 1 0 0.995810 -1.315436 2.320555 6 1 0 0.995826 1.315415 2.320516 7 6 0 -0.298898 -0.696458 -0.872569 8 1 0 -0.063862 -1.181994 -1.792234 9 6 0 -0.298832 0.696400 -0.872594 10 1 0 -0.063759 1.181906 -1.792275 11 1 0 1.067297 2.407033 0.106850 12 1 0 1.067161 -2.407123 0.106924 13 6 0 2.341631 0.763096 -0.626074 14 1 0 2.382822 1.153650 -1.674165 15 1 0 3.240709 1.150990 -0.083906 16 6 0 2.341550 -0.763265 -0.626091 17 1 0 2.382591 -1.153777 -1.674207 18 1 0 3.240649 -1.151272 -0.084049 19 8 0 -2.202426 0.000099 0.153483 20 6 0 -1.457161 1.142635 -0.152720 21 8 0 -2.000382 2.209458 0.081064 22 6 0 -1.457248 -1.142565 -0.152716 23 8 0 -2.000758 -2.209252 0.081089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2761062 0.8548357 0.6455768 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 469.9772174130 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) = -0.269247580946E-01 A.U. after 15 cycles NFock= 14 Conv=0.86D-08 -V/T= 0.9994 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=1.30D-02 Max=1.03D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.63D-03 Max=2.85D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.33D-04 Max=5.27D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.20D-04 Max=1.58D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.68D-05 Max=4.13D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.43D-06 Max=9.58D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.24D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 67 RMS=2.43D-07 Max=2.10D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 38 RMS=3.99D-08 Max=4.94D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=7.79D-09 Max=1.31D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=1.69D-09 Max=2.23D-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 -- -1.58030 -1.46769 -1.44239 -1.36781 -1.24319 Alpha occ. eigenvalues -- -1.20374 -1.17670 -0.99069 -0.89080 -0.87907 Alpha occ. eigenvalues -- -0.83498 -0.81339 -0.68655 -0.66923 -0.66413 Alpha occ. eigenvalues -- -0.65060 -0.62884 -0.59749 -0.58750 -0.56855 Alpha occ. eigenvalues -- -0.55435 -0.54495 -0.53552 -0.53515 -0.53198 Alpha occ. eigenvalues -- -0.48861 -0.47579 -0.46591 -0.44901 -0.44331 Alpha occ. eigenvalues -- -0.42630 -0.42134 -0.36635 -0.36217 Alpha virt. eigenvalues -- -0.02670 -0.00883 0.01731 0.05891 0.06653 Alpha virt. eigenvalues -- 0.08115 0.10652 0.11123 0.11354 0.11674 Alpha virt. eigenvalues -- 0.11752 0.12630 0.13403 0.13514 0.13878 Alpha virt. eigenvalues -- 0.14591 0.14702 0.15196 0.15205 0.15696 Alpha virt. eigenvalues -- 0.15888 0.15985 0.16848 0.17497 0.18717 Alpha virt. eigenvalues -- 0.20281 0.23303 0.23708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158692 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.041179 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.041199 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.158674 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848666 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848671 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.221813 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847452 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.221812 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847453 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862556 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862561 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.144403 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.898008 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.908594 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.144400 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.898011 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908592 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.273093 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.666496 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265602 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.666490 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265582 Mulliken charges: 1 1 C -0.158692 2 C -0.041179 3 C -0.041199 4 C -0.158674 5 H 0.151334 6 H 0.151329 7 C -0.221813 8 H 0.152548 9 C -0.221812 10 H 0.152547 11 H 0.137444 12 H 0.137439 13 C -0.144403 14 H 0.101992 15 H 0.091406 16 C -0.144400 17 H 0.101989 18 H 0.091408 19 O -0.273093 20 C 0.333504 21 O -0.265602 22 C 0.333510 23 O -0.265582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007358 2 C 0.096260 3 C 0.096245 4 C -0.007345 7 C -0.069265 9 C -0.069266 13 C 0.048994 16 C 0.048997 19 O -0.273093 20 C 0.333504 21 O -0.265602 22 C 0.333510 23 O -0.265582 APT charges: 1 1 C -0.158692 2 C -0.041179 3 C -0.041199 4 C -0.158674 5 H 0.151334 6 H 0.151329 7 C -0.221813 8 H 0.152548 9 C -0.221812 10 H 0.152547 11 H 0.137444 12 H 0.137439 13 C -0.144403 14 H 0.101992 15 H 0.091406 16 C -0.144400 17 H 0.101989 18 H 0.091408 19 O -0.273093 20 C 0.333504 21 O -0.265602 22 C 0.333510 23 O -0.265582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007358 2 C 0.096260 3 C 0.096245 4 C -0.007345 7 C -0.069265 9 C -0.069266 13 C 0.048994 16 C 0.048997 19 O -0.273093 20 C 0.333504 21 O -0.265602 22 C 0.333510 23 O -0.265582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.7155 Y= -0.0007 Z= -1.5203 Tot= 6.8854 N-N= 4.699772174130D+02 E-N=-8.416344500126D+02 KE=-4.728509353200D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 69.347 0.007 106.759 8.583 0.000 60.364 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 -0.012996928 -0.098071350 -0.001081456 2 6 0.043932013 -0.045183908 -0.032893235 3 6 0.043927831 0.045170110 -0.032896917 4 6 -0.012909518 0.098076847 -0.001069996 5 1 0.011293165 0.007521558 0.021047856 6 1 0.011281440 -0.007523491 0.021048538 7 6 -0.074137206 0.070843036 0.013839080 8 1 -0.008243229 0.019512246 -0.022971996 9 6 -0.074129161 -0.070846738 0.013844773 10 1 -0.008242883 -0.019505858 -0.022965969 11 1 0.001060659 -0.032032541 -0.002296449 12 1 0.001062038 0.032037204 -0.002296706 13 6 -0.010120245 0.001951899 0.000966331 14 1 0.003848222 -0.000103705 0.000790947 15 1 -0.013678891 0.002825814 -0.003881804 16 6 -0.010110257 -0.001947375 0.000970922 17 1 0.003847926 0.000105013 0.000791917 18 1 -0.013676503 -0.002823840 -0.003878912 19 8 0.032718017 0.000014123 0.032262672 20 6 0.043269941 -0.017701092 0.003395001 21 8 -0.000653478 -0.006120613 0.006931639 22 6 0.043339612 0.017706898 0.003422161 23 8 -0.000682567 0.006095764 0.006921602 ------------------------------------------------------------------- Cartesian Forces: Max 0.098076847 RMS 0.030387281 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076657730 RMS 0.014296347 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 --- -0.05148 -0.00134 0.00203 0.00538 0.00948 Eigenvalues --- 0.01108 0.01324 0.01412 0.01869 0.02189 Eigenvalues --- 0.02252 0.02655 0.02867 0.03238 0.03436 Eigenvalues --- 0.03587 0.03730 0.04161 0.04179 0.04533 Eigenvalues --- 0.04570 0.04620 0.05003 0.05280 0.06172 Eigenvalues --- 0.06307 0.07339 0.07595 0.07992 0.08123 Eigenvalues --- 0.08788 0.10181 0.10332 0.10606 0.12396 Eigenvalues --- 0.13718 0.15862 0.17243 0.18231 0.28048 Eigenvalues --- 0.31602 0.32340 0.32439 0.33183 0.36154 Eigenvalues --- 0.37850 0.39653 0.39875 0.40432 0.41055 Eigenvalues --- 0.41569 0.41894 0.42526 0.43547 0.44391 Eigenvalues --- 0.45434 0.49174 0.49712 0.54955 0.60952 Eigenvalues --- 0.73171 1.19481 1.20707 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D34 1 -0.56451 -0.56451 -0.13070 0.13070 -0.12758 D6 D33 D3 D64 D72 1 0.12758 -0.11955 0.11954 0.11566 -0.11566 RFO step: Lambda0=3.735162949D-02 Lambda=-6.66336594D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.03228014 RMS(Int)= 0.00344505 Iteration 2 RMS(Cart)= 0.00520069 RMS(Int)= 0.00060468 Iteration 3 RMS(Cart)= 0.00000696 RMS(Int)= 0.00060466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68675 0.02342 0.00000 -0.01707 -0.01710 2.66965 R2 2.72852 -0.07666 0.00000 -0.05133 -0.05148 2.67704 R3 2.01253 0.02213 0.00000 0.02285 0.02285 2.03538 R4 3.77945 -0.03677 0.00000 0.24451 0.24406 4.02352 R5 2.00288 0.03180 0.00000 0.02246 0.02246 2.02534 R6 2.81071 0.01625 0.00000 -0.00428 -0.00399 2.80672 R7 2.68672 0.02344 0.00000 -0.00181 -0.00191 2.68481 R8 3.77945 -0.03677 0.00000 -0.01091 -0.01045 3.76900 R9 2.00289 0.03180 0.00000 0.02786 0.02786 2.03076 R10 2.81068 0.01626 0.00000 0.00722 0.00703 2.81772 R11 2.01253 0.02214 0.00000 0.02217 0.02217 2.03470 R12 2.01482 0.03056 0.00000 0.01282 0.01282 2.02764 R13 2.63212 0.06475 0.00000 0.01935 0.01989 2.65201 R14 2.71159 0.06177 0.00000 0.02236 0.02278 2.73437 R15 2.01483 0.03055 0.00000 0.02247 0.02247 2.03730 R16 2.71166 0.06175 0.00000 0.03970 0.03958 2.75123 R17 2.11508 -0.00092 0.00000 -0.00094 -0.00094 2.11414 R18 2.11510 0.00793 0.00000 0.00697 0.00697 2.12207 R19 2.88440 -0.00384 0.00000 -0.00181 -0.00168 2.88272 R20 2.11508 -0.00092 0.00000 -0.00063 -0.00063 2.11445 R21 2.11509 0.00793 0.00000 0.00901 0.00901 2.12410 R22 2.64195 0.02977 0.00000 0.00616 0.00559 2.64754 R23 2.64206 0.02975 0.00000 0.01447 0.01425 2.65631 R24 2.30504 0.00632 0.00000 0.00062 0.00062 2.30567 R25 2.30507 0.00629 0.00000 0.00098 0.00098 2.30606 A1 2.04215 0.00785 0.00000 0.01157 0.01147 2.05362 A2 2.06928 0.00332 0.00000 0.01133 0.01124 2.08052 A3 2.16189 -0.01060 0.00000 -0.01901 -0.01921 2.14269 A4 1.75850 0.00216 0.00000 -0.02974 -0.02906 1.72944 A5 2.07849 0.00231 0.00000 0.01627 0.01357 2.09205 A6 1.99995 -0.00245 0.00000 0.03553 0.03364 2.03359 A7 1.71961 -0.00523 0.00000 -0.04048 -0.04005 1.67955 A8 1.70990 0.00566 0.00000 -0.04732 -0.04691 1.66299 A9 2.07677 -0.00111 0.00000 0.01022 0.00695 2.08372 A10 1.75858 0.00215 0.00000 0.00717 0.00769 1.76628 A11 2.07851 0.00230 0.00000 -0.00440 -0.00432 2.07419 A12 1.99987 -0.00245 0.00000 0.01322 0.01262 2.01249 A13 1.71960 -0.00523 0.00000 -0.00915 -0.00932 1.71028 A14 1.70992 0.00566 0.00000 0.00650 0.00625 1.71618 A15 2.07678 -0.00111 0.00000 -0.01099 -0.01061 2.06617 A16 2.04218 0.00784 0.00000 0.01055 0.01028 2.05246 A17 2.16190 -0.01060 0.00000 -0.01672 -0.01692 2.14498 A18 2.06932 0.00332 0.00000 0.01101 0.01084 2.08016 A19 1.70591 -0.00118 0.00000 -0.05204 -0.05030 1.65561 A20 1.91299 -0.00813 0.00000 -0.03727 -0.03770 1.87528 A21 1.83003 0.01037 0.00000 -0.02355 -0.02370 1.80633 A22 2.04358 0.00920 0.00000 0.05063 0.04793 2.09151 A23 2.05907 0.00112 0.00000 0.03800 0.03516 2.09423 A24 1.88698 -0.01068 0.00000 0.00041 -0.00076 1.88622 A25 1.91302 -0.00813 0.00000 0.00787 0.00793 1.92095 A26 1.70590 -0.00118 0.00000 -0.01496 -0.01490 1.69099 A27 1.83000 0.01037 0.00000 -0.00470 -0.00510 1.82490 A28 2.04360 0.00920 0.00000 0.01905 0.01865 2.06225 A29 1.88697 -0.01068 0.00000 -0.01381 -0.01313 1.87383 A30 2.05907 0.00112 0.00000 0.00487 0.00471 2.06378 A31 1.98203 -0.00329 0.00000 -0.01103 -0.01077 1.97127 A32 1.75102 0.01179 0.00000 0.02458 0.02476 1.77578 A33 1.98924 -0.00529 0.00000 -0.00126 -0.00185 1.98739 A34 1.87875 -0.00183 0.00000 -0.00321 -0.00324 1.87551 A35 1.92723 0.00689 0.00000 0.00787 0.00799 1.93522 A36 1.92475 -0.00844 0.00000 -0.01691 -0.01674 1.90802 A37 1.98926 -0.00529 0.00000 -0.00121 -0.00127 1.98799 A38 1.98201 -0.00330 0.00000 -0.00652 -0.00652 1.97549 A39 1.75106 0.01178 0.00000 0.01959 0.01966 1.77072 A40 1.92721 0.00689 0.00000 0.00929 0.00919 1.93640 A41 1.92476 -0.00844 0.00000 -0.01646 -0.01630 1.90846 A42 1.87874 -0.00183 0.00000 -0.00550 -0.00548 1.87325 A43 1.91328 -0.00036 0.00000 -0.00837 -0.00855 1.90473 A44 1.86090 0.01122 0.00000 0.01372 0.01361 1.87450 A45 2.38565 -0.00504 0.00000 -0.01137 -0.01154 2.37411 A46 2.02125 -0.00477 0.00000 0.00279 0.00268 2.02393 A47 1.86089 0.01122 0.00000 0.00973 0.01037 1.87125 A48 2.38580 -0.00505 0.00000 -0.00223 -0.00281 2.38299 A49 2.02110 -0.00475 0.00000 -0.00198 -0.00254 2.01856 D1 -1.07006 -0.00460 0.00000 -0.00335 -0.00297 -1.07303 D2 -2.92294 -0.00053 0.00000 0.05822 0.05871 -2.86423 D3 0.74530 0.00223 0.00000 -0.06184 -0.06245 0.68285 D4 2.21608 -0.00784 0.00000 -0.03001 -0.02995 2.18613 D5 0.36320 -0.00377 0.00000 0.03156 0.03173 0.39492 D6 -2.25175 -0.00101 0.00000 -0.08850 -0.08943 -2.34118 D7 0.00022 -0.00001 0.00000 0.02359 0.02319 0.02341 D8 -2.98902 -0.00479 0.00000 -0.01496 -0.01472 -3.00374 D9 2.98885 0.00480 0.00000 0.05475 0.05410 3.04295 D10 -0.00039 0.00001 0.00000 0.01620 0.01618 0.01579 D11 3.11523 0.00015 0.00000 -0.00458 -0.00407 3.11116 D12 0.97843 -0.00650 0.00000 -0.02089 -0.02053 0.95790 D13 -1.04346 0.00425 0.00000 0.00840 0.00830 -1.03517 D14 -1.03990 0.00157 0.00000 -0.00894 -0.00888 -1.04878 D15 3.10649 -0.00508 0.00000 -0.02526 -0.02534 3.08114 D16 1.08459 0.00567 0.00000 0.00403 0.00349 1.08808 D17 1.07289 0.00056 0.00000 -0.02083 -0.02051 1.05238 D18 -1.06391 -0.00609 0.00000 -0.03714 -0.03698 -1.10089 D19 -3.08581 0.00466 0.00000 -0.00786 -0.00814 -3.09395 D20 -0.72261 0.00348 0.00000 0.06593 0.06628 -0.65633 D21 -2.95013 0.00143 0.00000 0.05973 0.06029 -2.88984 D22 1.33368 -0.00176 0.00000 0.05770 0.05826 1.39194 D23 1.12291 0.00817 0.00000 0.01760 0.01690 1.13981 D24 -1.10461 0.00612 0.00000 0.01141 0.01091 -1.09370 D25 -3.10399 0.00293 0.00000 0.00938 0.00888 -3.09511 D26 2.94507 0.00513 0.00000 -0.05595 -0.05635 2.88872 D27 0.71755 0.00308 0.00000 -0.06214 -0.06234 0.65521 D28 -1.28183 -0.00011 0.00000 -0.06417 -0.06437 -1.34619 D29 1.06975 0.00461 0.00000 0.03723 0.03726 1.10701 D30 -2.21582 0.00784 0.00000 0.07113 0.07119 -2.14462 D31 2.92268 0.00053 0.00000 0.02923 0.02939 2.95208 D32 -0.36288 0.00376 0.00000 0.06313 0.06332 -0.29956 D33 -0.74565 -0.00222 0.00000 0.02198 0.02196 -0.72369 D34 2.25197 0.00101 0.00000 0.05588 0.05589 2.30786 D35 -0.97835 0.00650 0.00000 -0.02158 -0.02183 -1.00018 D36 -3.11518 -0.00015 0.00000 -0.03855 -0.03835 3.12965 D37 1.04353 -0.00425 0.00000 -0.03639 -0.03607 1.00746 D38 -3.10645 0.00508 0.00000 -0.01614 -0.01653 -3.12297 D39 1.03990 -0.00157 0.00000 -0.03310 -0.03304 1.00686 D40 -1.08457 -0.00567 0.00000 -0.03094 -0.03076 -1.11533 D41 1.06393 0.00609 0.00000 -0.00404 -0.00471 1.05923 D42 -1.07290 -0.00056 0.00000 -0.02101 -0.02122 -1.09412 D43 3.08581 -0.00466 0.00000 -0.01885 -0.01894 3.06687 D44 2.95035 -0.00143 0.00000 -0.02496 -0.02468 2.92568 D45 -1.33346 0.00176 0.00000 -0.01927 -0.01896 -1.35242 D46 0.72279 -0.00348 0.00000 -0.02505 -0.02468 0.69811 D47 1.10475 -0.00612 0.00000 -0.04007 -0.04032 1.06443 D48 3.10412 -0.00293 0.00000 -0.03438 -0.03460 3.06953 D49 -1.12281 -0.00816 0.00000 -0.04016 -0.04032 -1.16313 D50 -0.71742 -0.00308 0.00000 -0.03008 -0.03009 -0.74751 D51 1.28195 0.00011 0.00000 -0.02439 -0.02437 1.25758 D52 -2.94498 -0.00513 0.00000 -0.03017 -0.03010 -2.97508 D53 -0.00001 0.00000 0.00000 0.02438 0.02385 0.02384 D54 1.92070 -0.00176 0.00000 0.02165 0.02114 1.94184 D55 -1.98541 -0.00235 0.00000 0.03324 0.03284 -1.95257 D56 -1.92070 0.00176 0.00000 0.08632 0.08724 -1.83346 D57 0.00001 0.00000 0.00000 0.08359 0.08453 0.08454 D58 2.37709 -0.00059 0.00000 0.09518 0.09623 2.47332 D59 1.98541 0.00235 0.00000 -0.02235 -0.02266 1.96275 D60 -2.37706 0.00059 0.00000 -0.02508 -0.02537 -2.40244 D61 0.00001 0.00000 0.00000 -0.01349 -0.01367 -0.01366 D62 2.13947 -0.01137 0.00000 -0.04869 -0.04854 2.09092 D63 -1.20749 -0.00196 0.00000 -0.01202 -0.01196 -1.21946 D64 -2.26963 -0.00567 0.00000 -0.11017 -0.11041 -2.38004 D65 0.66660 0.00374 0.00000 -0.07350 -0.07383 0.59277 D66 0.09964 -0.00227 0.00000 0.00578 0.00610 0.10574 D67 3.03587 0.00714 0.00000 0.04244 0.04268 3.07854 D68 -2.13951 0.01137 0.00000 0.01533 0.01533 -2.12418 D69 1.20733 0.00196 0.00000 -0.01996 -0.02007 1.18727 D70 -0.09967 0.00227 0.00000 0.01563 0.01590 -0.08377 D71 -3.03601 -0.00713 0.00000 -0.01967 -0.01949 -3.05550 D72 2.26962 0.00567 0.00000 0.03437 0.03463 2.30425 D73 -0.66672 -0.00373 0.00000 -0.00092 -0.00077 -0.66749 D74 -0.00006 0.00000 0.00000 -0.02461 -0.02448 -0.02455 D75 2.25536 -0.00297 0.00000 -0.02648 -0.02650 2.22886 D76 -1.95367 -0.00622 0.00000 -0.03781 -0.03780 -1.99147 D77 -2.25552 0.00297 0.00000 -0.01521 -0.01504 -2.27057 D78 -0.00010 0.00000 0.00000 -0.01708 -0.01706 -0.01716 D79 2.07406 -0.00325 0.00000 -0.02841 -0.02836 2.04570 D80 1.95348 0.00622 0.00000 -0.00554 -0.00550 1.94798 D81 -2.07429 0.00326 0.00000 -0.00742 -0.00751 -2.08180 D82 -0.00013 0.00000 0.00000 -0.01874 -0.01881 -0.01894 D83 0.16484 -0.00324 0.00000 -0.01277 -0.01292 0.15192 D84 -3.13269 0.00339 0.00000 0.01178 0.01210 -3.12059 D85 -0.16483 0.00324 0.00000 0.00487 0.00472 -0.16011 D86 3.13275 -0.00338 0.00000 -0.02259 -0.02272 3.11003 Item Value Threshold Converged? Maximum Force 0.076658 0.000450 NO RMS Force 0.014296 0.000300 NO Maximum Displacement 0.136475 0.001800 NO RMS Displacement 0.033639 0.001200 NO Predicted change in Energy=-9.965072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.205066 1.168448 0.013387 2 6 0 -2.516082 1.838807 -1.190631 3 6 0 -2.454601 -0.890790 -1.246521 4 6 0 -2.187063 -0.247902 -0.008127 5 1 0 -2.101999 1.739025 0.921087 6 1 0 -2.083541 -0.845037 0.881836 7 6 0 -0.899312 1.144506 -2.389505 8 1 0 -1.216329 1.658749 -3.276264 9 6 0 -0.919114 -0.258212 -2.351076 10 1 0 -1.181321 -0.788211 -3.252535 11 1 0 -2.274958 -1.946859 -1.331825 12 1 0 -2.296332 2.882862 -1.292320 13 6 0 -3.559345 -0.292591 -2.049634 14 1 0 -3.594672 -0.679298 -3.098835 15 1 0 -4.467080 -0.682818 -1.516007 16 6 0 -3.579894 1.232632 -2.031363 17 1 0 -3.608045 1.644798 -3.071222 18 1 0 -4.508419 1.586259 -1.505792 19 8 0 1.017527 0.454781 -1.329545 20 6 0 0.261929 -0.689447 -1.617056 21 8 0 0.785522 -1.757489 -1.345394 22 6 0 0.272391 1.596745 -1.670961 23 8 0 0.808740 2.667351 -1.435816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412718 0.000000 3 C 2.426953 2.730861 0.000000 4 C 1.416628 2.420935 1.420740 0.000000 5 H 1.077079 2.154246 3.426190 2.195120 0.000000 6 H 2.196154 3.418366 2.160945 1.076717 2.584425 7 C 2.734859 2.129154 2.804954 3.044350 3.572104 8 H 3.469841 2.464070 3.486161 3.906195 4.290525 9 C 3.046263 2.880005 1.994471 2.664059 4.011885 10 H 3.942438 3.596423 2.378205 3.439424 4.965248 11 H 3.394056 3.795964 1.074630 2.155541 4.323340 12 H 2.156946 1.071766 3.777247 3.385672 2.499060 13 C 2.867885 2.523715 1.491071 2.460266 3.882847 14 H 3.876995 3.338479 2.185304 3.423440 4.923020 15 H 3.298930 3.204817 2.041066 2.767911 4.171134 16 C 2.464807 1.485252 2.528078 2.868003 3.340294 17 H 3.421999 2.183265 3.330041 3.870925 4.267972 18 H 2.790682 2.032858 3.228183 3.315998 3.421102 19 O 3.563410 3.797528 3.724665 3.536850 4.055375 20 C 3.492304 3.780378 2.749068 2.963306 4.234124 21 O 4.398978 4.884453 3.355494 3.592130 5.069548 22 C 3.026261 2.839875 3.715436 3.495233 3.518050 23 O 3.664687 3.435265 4.831728 4.417221 3.858651 6 7 8 9 10 6 H 0.000000 7 C 4.007786 0.000000 8 H 4.930597 1.072980 0.000000 9 C 3.485967 1.403385 2.149197 0.000000 10 H 4.232051 2.135356 2.447325 1.078091 0.000000 11 H 2.480110 3.545085 4.231069 2.393473 2.495523 12 H 4.320817 2.485429 2.569220 3.589435 4.308419 13 C 3.328169 3.042456 3.286650 2.657605 2.710648 14 H 4.261071 3.330822 3.339829 2.809816 2.420692 15 H 3.384852 4.102570 4.375937 3.669563 3.717910 16 C 3.878467 2.705836 2.705142 3.066689 3.365742 17 H 4.914271 2.837652 2.400530 3.372004 3.441134 18 H 4.182344 3.741890 3.738673 4.123068 4.445087 19 O 4.024469 2.296412 3.198338 2.302708 3.174563 20 C 3.430729 2.304028 3.232993 1.455889 2.183464 21 O 3.744949 3.514315 4.405264 2.482944 2.906056 22 C 4.246113 1.446967 2.190235 2.307186 3.209777 23 O 5.106238 2.479117 2.916407 3.518821 4.381977 11 12 13 14 15 11 H 0.000000 12 H 4.829930 0.000000 13 C 2.213934 3.500318 0.000000 14 H 2.543753 4.199781 1.118755 0.000000 15 H 2.537149 4.180461 1.122951 1.807333 0.000000 16 C 3.507331 2.217425 1.525471 2.189792 2.172933 17 H 4.207449 2.533355 2.190774 2.324298 2.928213 18 H 4.183484 2.572951 2.174071 2.916413 2.269476 19 O 4.075333 4.108361 4.693064 5.068422 5.604447 20 C 2.845740 4.405854 3.866104 4.131482 4.730094 21 O 3.066363 5.570772 4.638939 4.839747 5.364127 22 C 4.377342 2.897551 4.288960 4.708860 5.261464 23 O 5.550761 3.115848 5.312080 5.775442 6.250148 16 17 18 19 20 16 C 0.000000 17 H 1.118920 0.000000 18 H 1.124026 1.806840 0.000000 19 O 4.715282 5.083848 5.643349 0.000000 20 C 4.315744 4.747632 5.286534 1.401017 0.000000 21 O 5.335563 5.818718 6.263561 2.224459 1.220108 22 C 3.886202 4.125630 4.783673 1.405658 2.286851 23 O 4.655449 4.819560 5.426402 2.224939 3.405869 21 22 23 21 O 0.000000 22 C 3.408839 0.000000 23 O 4.425825 1.220312 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 1.031071 -0.678978 1.461410 2 6 0 1.331974 -1.361640 0.261742 3 6 0 1.238028 1.366099 0.171089 4 6 0 0.996331 0.736666 1.421648 5 1 0 0.948081 -1.238617 2.377934 6 1 0 0.899084 1.344319 2.305175 7 6 0 -0.310315 -0.701757 -0.921785 8 1 0 -0.000524 -1.224056 -1.806387 9 6 0 -0.306210 0.701482 -0.902004 10 1 0 -0.063546 1.222446 -1.814139 11 1 0 1.044909 2.418828 0.074679 12 1 0 1.122862 -2.409388 0.177015 13 6 0 2.337619 0.769943 -0.640571 14 1 0 2.352918 1.143094 -1.695150 15 1 0 3.248572 1.177527 -0.125732 16 6 0 2.376119 -0.754570 -0.602665 17 1 0 2.393644 -1.180129 -1.637351 18 1 0 3.316363 -1.090597 -0.086466 19 8 0 -2.219114 -0.019944 0.157623 20 6 0 -1.481175 1.128914 -0.156099 21 8 0 -2.013035 2.194423 0.109377 22 6 0 -1.465925 -1.157763 -0.179939 23 8 0 -1.986285 -2.231204 0.077183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671175 0.8428614 0.6408403 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 468.3442806118 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.003303 0.001555 -0.005004 Ang= 0.71 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) = -0.367703894815E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-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 -0.012388048 -0.061111967 0.000343735 2 6 0.036308063 -0.030771491 -0.027381128 3 6 0.036422365 0.032146694 -0.026703665 4 6 -0.013779505 0.060367068 0.001504262 5 1 0.011094795 0.005001949 0.012811052 6 1 0.011052843 -0.005117229 0.012834217 7 6 -0.050932560 0.045731560 0.011668653 8 1 -0.006691456 0.014021955 -0.013345425 9 6 -0.052100162 -0.046553975 0.012108222 10 1 -0.005540976 -0.014063836 -0.013447146 11 1 -0.000894255 -0.020973498 -0.001159593 12 1 -0.000255111 0.021377922 -0.001487301 13 6 -0.007914537 0.000182291 0.003473685 14 1 0.003402763 0.000435982 0.000358099 15 1 -0.009420143 0.001819453 -0.004116910 16 6 -0.007910647 -0.000751122 0.003272002 17 1 0.003446334 -0.000281478 0.000423479 18 1 -0.009342501 -0.002014938 -0.004414797 19 8 0.017993632 0.000439864 0.024380102 20 6 0.030135815 -0.009774800 -0.000505418 21 8 -0.001412677 -0.003744907 0.005297214 22 6 0.030101487 0.009671484 -0.001047536 23 8 -0.001375519 0.003963020 0.005134197 ------------------------------------------------------------------- Cartesian Forces: Max 0.061111967 RMS 0.020649421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047470028 RMS 0.009384166 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 --- -0.05180 0.00038 0.00203 0.00542 0.00949 Eigenvalues --- 0.01108 0.01324 0.01399 0.01867 0.02192 Eigenvalues --- 0.02251 0.02654 0.02864 0.03238 0.03449 Eigenvalues --- 0.03589 0.03731 0.04159 0.04185 0.04501 Eigenvalues --- 0.04562 0.04617 0.04992 0.05276 0.06159 Eigenvalues --- 0.06306 0.07336 0.07581 0.07989 0.08122 Eigenvalues --- 0.08779 0.10178 0.10313 0.10594 0.12388 Eigenvalues --- 0.13709 0.15849 0.17230 0.18214 0.28039 Eigenvalues --- 0.31625 0.32340 0.32440 0.33181 0.36306 Eigenvalues --- 0.37876 0.39651 0.39873 0.40425 0.41051 Eigenvalues --- 0.41605 0.41893 0.42510 0.43545 0.44417 Eigenvalues --- 0.45419 0.49172 0.49705 0.54944 0.60951 Eigenvalues --- 0.73111 1.19481 1.20705 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D6 1 -0.57204 -0.55288 -0.13344 0.13149 0.13103 D34 D33 D3 D64 D72 1 -0.13029 -0.12167 0.12149 0.11835 -0.11711 RFO step: Lambda0=2.470457707D-02 Lambda=-3.79415986D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.04350780 RMS(Int)= 0.00203758 Iteration 2 RMS(Cart)= 0.00192163 RMS(Int)= 0.00068325 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00068325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66965 0.01549 0.00000 -0.01760 -0.01754 2.65211 R2 2.67704 -0.04747 0.00000 -0.04529 -0.04510 2.63194 R3 2.03538 0.01451 0.00000 0.02674 0.02674 2.06213 R4 4.02352 -0.03026 0.00000 0.13277 0.13287 4.15639 R5 2.02534 0.02091 0.00000 0.03183 0.03183 2.05717 R6 2.80672 0.01066 0.00000 0.00121 0.00109 2.80781 R7 2.68481 0.01502 0.00000 -0.02087 -0.02075 2.66406 R8 3.76900 -0.02938 0.00000 0.17056 0.17049 3.93949 R9 2.03076 0.02055 0.00000 0.03013 0.03013 2.06088 R10 2.81772 0.01061 0.00000 -0.00196 -0.00204 2.81568 R11 2.03470 0.01451 0.00000 0.02685 0.02685 2.06155 R12 2.02764 0.01973 0.00000 0.02058 0.02058 2.04822 R13 2.65201 0.04178 0.00000 0.01676 0.01777 2.66978 R14 2.73437 0.03900 0.00000 0.03692 0.03715 2.77152 R15 2.03730 0.01951 0.00000 0.01845 0.01845 2.05575 R16 2.75123 0.03923 0.00000 0.03505 0.03539 2.78662 R17 2.11414 -0.00059 0.00000 0.00035 0.00035 2.11449 R18 2.12207 0.00503 0.00000 0.00818 0.00818 2.13025 R19 2.88272 -0.00212 0.00000 -0.00190 -0.00215 2.88057 R20 2.11445 -0.00058 0.00000 0.00037 0.00037 2.11482 R21 2.12410 0.00502 0.00000 0.00784 0.00784 2.13194 R22 2.64754 0.01801 0.00000 0.00911 0.00837 2.65591 R23 2.65631 0.01803 0.00000 0.00882 0.00801 2.66432 R24 2.30567 0.00385 0.00000 0.00094 0.00094 2.30661 R25 2.30606 0.00386 0.00000 0.00099 0.00099 2.30704 A1 2.05362 0.00449 0.00000 0.01058 0.00957 2.06319 A2 2.08052 0.00224 0.00000 0.01763 0.01689 2.09741 A3 2.14269 -0.00628 0.00000 -0.02019 -0.02100 2.12169 A4 1.72944 0.00161 0.00000 -0.01592 -0.01509 1.71435 A5 2.09205 0.00125 0.00000 0.00488 0.00397 2.09603 A6 2.03359 -0.00111 0.00000 0.03593 0.03482 2.06841 A7 1.67955 -0.00311 0.00000 -0.03210 -0.03256 1.64700 A8 1.66299 0.00327 0.00000 -0.02811 -0.02785 1.63515 A9 2.08372 -0.00082 0.00000 -0.01000 -0.01142 2.07230 A10 1.76628 0.00147 0.00000 -0.02122 -0.02036 1.74592 A11 2.07419 0.00109 0.00000 0.00915 0.00781 2.08199 A12 2.01249 -0.00097 0.00000 0.04101 0.03976 2.05224 A13 1.71028 -0.00293 0.00000 -0.03279 -0.03309 1.67719 A14 1.71618 0.00320 0.00000 -0.03347 -0.03306 1.68312 A15 2.06617 -0.00100 0.00000 -0.00380 -0.00567 2.06050 A16 2.05246 0.00449 0.00000 0.01010 0.00920 2.06166 A17 2.14498 -0.00627 0.00000 -0.02027 -0.02108 2.12390 A18 2.08016 0.00219 0.00000 0.01754 0.01680 2.09695 A19 1.65561 -0.00107 0.00000 -0.05419 -0.05294 1.60267 A20 1.87528 -0.00447 0.00000 -0.01218 -0.01216 1.86312 A21 1.80633 0.00588 0.00000 -0.03069 -0.03129 1.77504 A22 2.09151 0.00612 0.00000 0.04970 0.04784 2.13935 A23 2.09423 0.00101 0.00000 0.02701 0.02395 2.11818 A24 1.88622 -0.00702 0.00000 -0.00963 -0.00992 1.87631 A25 1.92095 -0.00491 0.00000 -0.02254 -0.02263 1.89832 A26 1.69099 -0.00111 0.00000 -0.05401 -0.05235 1.63864 A27 1.82490 0.00632 0.00000 -0.03057 -0.03131 1.79359 A28 2.06225 0.00627 0.00000 0.05682 0.05464 2.11690 A29 1.87383 -0.00709 0.00000 -0.00630 -0.00691 1.86692 A30 2.06378 0.00096 0.00000 0.03307 0.02986 2.09364 A31 1.97127 -0.00266 0.00000 -0.01543 -0.01511 1.95615 A32 1.77578 0.00876 0.00000 0.03767 0.03798 1.81376 A33 1.98739 -0.00349 0.00000 -0.00278 -0.00360 1.98380 A34 1.87551 -0.00130 0.00000 -0.00696 -0.00700 1.86851 A35 1.93522 0.00411 0.00000 0.00624 0.00625 1.94147 A36 1.90802 -0.00532 0.00000 -0.01746 -0.01719 1.89083 A37 1.98799 -0.00372 0.00000 -0.00186 -0.00272 1.98527 A38 1.97549 -0.00267 0.00000 -0.01781 -0.01746 1.95803 A39 1.77072 0.00892 0.00000 0.03995 0.04029 1.81101 A40 1.93640 0.00433 0.00000 0.00723 0.00726 1.94366 A41 1.90846 -0.00541 0.00000 -0.01893 -0.01870 1.88977 A42 1.87325 -0.00136 0.00000 -0.00727 -0.00727 1.86598 A43 1.90473 -0.00043 0.00000 -0.01146 -0.01172 1.89301 A44 1.87450 0.00762 0.00000 0.01558 0.01599 1.89049 A45 2.37411 -0.00375 0.00000 -0.01045 -0.01150 2.36261 A46 2.02393 -0.00294 0.00000 0.00325 0.00226 2.02619 A47 1.87125 0.00761 0.00000 0.01716 0.01742 1.88868 A48 2.38299 -0.00372 0.00000 -0.01175 -0.01272 2.37027 A49 2.01856 -0.00299 0.00000 0.00279 0.00189 2.02045 D1 -1.07303 -0.00264 0.00000 -0.02991 -0.02987 -1.10289 D2 -2.86423 -0.00031 0.00000 0.01679 0.01700 -2.84723 D3 0.68285 0.00169 0.00000 -0.06149 -0.06188 0.62096 D4 2.18613 -0.00630 0.00000 -0.10224 -0.10260 2.08353 D5 0.39492 -0.00397 0.00000 -0.05555 -0.05573 0.33919 D6 -2.34118 -0.00197 0.00000 -0.13383 -0.13462 -2.47580 D7 0.02341 -0.00005 0.00000 -0.00355 -0.00348 0.01994 D8 -3.00374 -0.00449 0.00000 -0.08008 -0.07873 -3.08247 D9 3.04295 0.00440 0.00000 0.07438 0.07310 3.11605 D10 0.01579 -0.00004 0.00000 -0.00215 -0.00216 0.01364 D11 3.11116 0.00086 0.00000 0.03286 0.03242 -3.13960 D12 0.95790 -0.00398 0.00000 0.00574 0.00576 0.96366 D13 -1.03517 0.00305 0.00000 0.03536 0.03487 -1.00029 D14 -1.04878 0.00173 0.00000 0.02612 0.02581 -1.02297 D15 3.08114 -0.00311 0.00000 -0.00101 -0.00085 3.08030 D16 1.08808 0.00392 0.00000 0.02862 0.02827 1.11634 D17 1.05238 0.00095 0.00000 0.00533 0.00532 1.05770 D18 -1.10089 -0.00389 0.00000 -0.02179 -0.02134 -1.12222 D19 -3.09395 0.00315 0.00000 0.00783 0.00778 -3.08617 D20 -0.65633 0.00156 0.00000 0.06397 0.06378 -0.59255 D21 -2.88984 0.00116 0.00000 0.07140 0.07139 -2.81845 D22 1.39194 -0.00117 0.00000 0.06480 0.06485 1.45679 D23 1.13981 0.00490 0.00000 0.03840 0.03791 1.17771 D24 -1.09370 0.00449 0.00000 0.04583 0.04552 -1.04818 D25 -3.09511 0.00217 0.00000 0.03923 0.03898 -3.05613 D26 2.88872 0.00304 0.00000 -0.01747 -0.01758 2.87115 D27 0.65521 0.00263 0.00000 -0.01005 -0.00996 0.64525 D28 -1.34619 0.00031 0.00000 -0.01664 -0.01650 -1.36270 D29 1.10701 0.00248 0.00000 0.02818 0.02806 1.13507 D30 -2.14462 0.00616 0.00000 0.09922 0.09955 -2.04508 D31 2.95208 0.00029 0.00000 -0.02110 -0.02142 2.93066 D32 -0.29956 0.00397 0.00000 0.04994 0.05007 -0.24949 D33 -0.72369 -0.00169 0.00000 0.06477 0.06527 -0.65842 D34 2.30786 0.00200 0.00000 0.13581 0.13675 2.44461 D35 -1.00018 0.00378 0.00000 -0.00538 -0.00552 -1.00570 D36 3.12965 -0.00085 0.00000 -0.03312 -0.03297 3.09669 D37 1.00746 -0.00337 0.00000 -0.03902 -0.03849 0.96897 D38 -3.12297 0.00313 0.00000 0.00148 0.00133 -3.12164 D39 1.00686 -0.00150 0.00000 -0.02626 -0.02612 0.98075 D40 -1.11533 -0.00401 0.00000 -0.03216 -0.03164 -1.14697 D41 1.05923 0.00412 0.00000 0.02201 0.02162 1.08085 D42 -1.09412 -0.00051 0.00000 -0.00572 -0.00582 -1.09994 D43 3.06687 -0.00303 0.00000 -0.01162 -0.01135 3.05552 D44 2.92568 -0.00124 0.00000 -0.07347 -0.07366 2.85202 D45 -1.35242 0.00104 0.00000 -0.06694 -0.06715 -1.41956 D46 0.69811 -0.00158 0.00000 -0.06611 -0.06609 0.63202 D47 1.06443 -0.00435 0.00000 -0.04326 -0.04287 1.02156 D48 3.06953 -0.00207 0.00000 -0.03674 -0.03636 3.03316 D49 -1.16313 -0.00470 0.00000 -0.03591 -0.03530 -1.19844 D50 -0.74751 -0.00253 0.00000 0.01606 0.01605 -0.73146 D51 1.25758 -0.00025 0.00000 0.02259 0.02256 1.28014 D52 -2.97508 -0.00288 0.00000 0.02341 0.02362 -2.95146 D53 0.02384 0.00003 0.00000 -0.00097 -0.00092 0.02291 D54 1.94184 -0.00119 0.00000 -0.05256 -0.05361 1.88822 D55 -1.95257 -0.00119 0.00000 0.04950 0.04964 -1.90293 D56 -1.83346 0.00142 0.00000 0.05078 0.05167 -1.78179 D57 0.08454 0.00021 0.00000 -0.00081 -0.00102 0.08352 D58 2.47332 0.00020 0.00000 0.10125 0.10223 2.57555 D59 1.96275 0.00143 0.00000 -0.04642 -0.04647 1.91628 D60 -2.40244 0.00022 0.00000 -0.09801 -0.09916 -2.50160 D61 -0.01366 0.00021 0.00000 0.00405 0.00409 -0.00956 D62 2.09092 -0.00751 0.00000 -0.05205 -0.05168 2.03925 D63 -1.21946 -0.00018 0.00000 0.01523 0.01557 -1.20389 D64 -2.38004 -0.00458 0.00000 -0.12762 -0.12800 -2.50803 D65 0.59277 0.00275 0.00000 -0.06034 -0.06074 0.53202 D66 0.10574 -0.00233 0.00000 -0.02023 -0.02051 0.08523 D67 3.07854 0.00499 0.00000 0.04705 0.04674 3.12528 D68 -2.12418 0.00793 0.00000 0.05736 0.05698 -2.06720 D69 1.18727 0.00044 0.00000 -0.01022 -0.01051 1.17675 D70 -0.08377 0.00219 0.00000 0.01408 0.01418 -0.06958 D71 -3.05550 -0.00530 0.00000 -0.05350 -0.05331 -3.10881 D72 2.30425 0.00485 0.00000 0.12816 0.12855 2.43279 D73 -0.66749 -0.00264 0.00000 0.06058 0.06105 -0.60644 D74 -0.02455 0.00002 0.00000 0.00243 0.00242 -0.02213 D75 2.22886 -0.00303 0.00000 -0.01748 -0.01768 2.21118 D76 -1.99147 -0.00546 0.00000 -0.03384 -0.03382 -2.02529 D77 -2.27057 0.00305 0.00000 0.02064 0.02082 -2.24975 D78 -0.01716 0.00000 0.00000 0.00073 0.00072 -0.01644 D79 2.04570 -0.00243 0.00000 -0.01563 -0.01542 2.03028 D80 1.94798 0.00548 0.00000 0.03629 0.03627 1.98425 D81 -2.08180 0.00242 0.00000 0.01638 0.01618 -2.06562 D82 -0.01894 -0.00001 0.00000 0.00002 0.00003 -0.01891 D83 0.15192 -0.00343 0.00000 -0.02814 -0.02822 0.12370 D84 -3.12059 0.00200 0.00000 0.02211 0.02268 -3.09791 D85 -0.16011 0.00344 0.00000 0.03033 0.03050 -0.12961 D86 3.11003 -0.00179 0.00000 -0.01893 -0.01951 3.09052 Item Value Threshold Converged? Maximum Force 0.047470 0.000450 NO RMS Force 0.009384 0.000300 NO Maximum Displacement 0.243339 0.001800 NO RMS Displacement 0.043121 0.001200 NO Predicted change in Energy=-6.750022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190483 1.154452 0.012784 2 6 0 -2.548526 1.830687 -1.163714 3 6 0 -2.498271 -0.889256 -1.214751 4 6 0 -2.176001 -0.238099 -0.006631 5 1 0 -1.973230 1.715305 0.923295 6 1 0 -1.959524 -0.821522 0.889400 7 6 0 -0.888791 1.149173 -2.435908 8 1 0 -1.258967 1.716105 -3.282274 9 6 0 -0.902900 -0.263130 -2.401634 10 1 0 -1.219239 -0.846078 -3.263914 11 1 0 -2.303600 -1.957775 -1.313345 12 1 0 -2.313054 2.887229 -1.279222 13 6 0 -3.575109 -0.292685 -2.054157 14 1 0 -3.558628 -0.686137 -3.101509 15 1 0 -4.527144 -0.662397 -1.576980 16 6 0 -3.590603 1.231472 -2.037044 17 1 0 -3.565267 1.651096 -3.074201 18 1 0 -4.559872 1.570192 -1.569539 19 8 0 1.012517 0.459097 -1.278234 20 6 0 0.272175 -0.686311 -1.617661 21 8 0 0.762434 -1.757042 -1.296639 22 6 0 0.277797 1.597428 -1.668359 23 8 0 0.777219 2.674501 -1.383884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403437 0.000000 3 C 2.403813 2.720887 0.000000 4 C 1.392761 2.399478 1.409759 0.000000 5 H 1.091231 2.167922 3.410373 2.172939 0.000000 6 H 2.173999 3.405351 2.173082 1.090924 2.537090 7 C 2.773179 2.199468 2.869990 3.079419 3.575018 8 H 3.469954 2.482819 3.549427 3.922971 4.265792 9 C 3.081691 2.936767 2.084690 2.712463 4.014344 10 H 3.960073 3.652795 2.415958 3.448902 4.966074 11 H 3.384874 3.799319 1.090573 2.163579 4.313145 12 H 2.164906 1.088609 3.781574 3.377269 2.517929 13 C 2.878131 2.521006 1.489993 2.480493 3.932335 14 H 3.867610 3.333130 2.173815 3.419162 4.947671 15 H 3.359802 3.209546 2.073403 2.859003 4.292705 16 C 2.483558 1.485829 2.523261 2.878075 3.407872 17 H 3.415576 2.171630 3.324068 3.861231 4.303333 18 H 2.879338 2.068348 3.228771 3.375713 3.595274 19 O 3.522706 3.817775 3.761345 3.502813 3.916564 20 C 3.480150 3.807585 2.806936 2.964773 4.155245 21 O 4.348690 4.883844 3.375197 3.550452 4.946631 22 C 3.019085 2.880482 3.754452 3.485918 3.434776 23 O 3.615036 3.438180 4.843326 4.370535 3.715925 6 7 8 9 10 6 H 0.000000 7 C 4.010957 0.000000 8 H 4.932869 1.083871 0.000000 9 C 3.501308 1.412789 2.195378 0.000000 10 H 4.218843 2.185364 2.562557 1.087854 0.000000 11 H 2.502308 3.593739 4.297131 2.453193 2.493276 12 H 4.310770 2.527308 2.548499 3.629477 4.367266 13 C 3.399163 3.072620 3.302730 2.694869 2.705527 14 H 4.301490 3.307478 3.330448 2.778786 2.350467 15 H 3.563850 4.154173 4.387058 3.738264 3.717757 16 C 3.929284 2.732335 2.687377 3.096855 3.383015 17 H 4.939877 2.796939 2.316580 3.347358 3.431576 18 H 4.304473 3.795351 3.721657 4.174554 4.457476 19 O 3.895080 2.330534 3.279617 2.335050 3.259930 20 C 3.359184 2.320856 3.299535 1.474617 2.227103 21 O 3.614280 3.531369 4.482361 2.495220 2.937185 22 C 4.171217 1.466626 2.231692 2.322372 3.279883 23 O 4.987961 2.491781 2.944225 3.533878 4.462604 11 12 13 14 15 11 H 0.000000 12 H 4.845133 0.000000 13 C 2.222175 3.507871 0.000000 14 H 2.527783 4.200134 1.118938 0.000000 15 H 2.586824 4.194126 1.127277 1.806315 0.000000 16 C 3.514458 2.224400 1.524333 2.193475 2.162292 17 H 4.209082 2.513566 2.195194 2.337402 2.918755 18 H 4.195587 2.620508 2.162158 2.905244 2.232841 19 O 4.103552 4.117675 4.713125 5.052847 5.659933 20 C 2.888571 4.423588 3.891923 4.108145 4.799551 21 O 3.072644 5.570294 4.640307 4.803746 5.408926 22 C 4.407847 2.920192 4.308857 4.689002 5.310613 23 O 5.563669 3.099354 5.310012 5.748365 6.269645 16 17 18 19 20 16 C 0.000000 17 H 1.119117 0.000000 18 H 1.128173 1.805490 0.000000 19 O 4.728750 5.059888 5.689544 0.000000 20 C 4.332993 4.723446 5.333179 1.405446 0.000000 21 O 5.331824 5.788275 6.282667 2.230280 1.220604 22 C 3.903123 4.092482 4.838755 1.409897 2.284309 23 O 4.646162 4.770924 5.453303 2.230369 3.406579 21 22 23 21 O 0.000000 22 C 3.409621 0.000000 23 O 4.432426 1.220834 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 0.986441 -0.667252 1.467017 2 6 0 1.350899 -1.355616 0.299558 3 6 0 1.275781 1.362846 0.212704 4 6 0 0.959227 0.724731 1.429266 5 1 0 0.774136 -1.218032 2.384816 6 1 0 0.737236 1.317897 2.317517 7 6 0 -0.314733 -0.706124 -0.981646 8 1 0 0.060788 -1.280741 -1.820441 9 6 0 -0.313550 0.706578 -0.965972 10 1 0 -0.002375 1.280991 -1.835826 11 1 0 1.071366 2.428149 0.100030 12 1 0 1.125124 -2.415697 0.197953 13 6 0 2.358205 0.765150 -0.618678 14 1 0 2.338345 1.144609 -1.671122 15 1 0 3.306719 1.149806 -0.146327 16 6 0 2.387635 -0.758445 -0.581495 17 1 0 2.366354 -1.191903 -1.613039 18 1 0 3.359863 -1.082098 -0.109484 19 8 0 -2.222515 -0.018286 0.166672 20 6 0 -1.492609 1.129278 -0.187744 21 8 0 -1.992708 2.199613 0.119107 22 6 0 -1.477333 -1.154887 -0.208364 23 8 0 -1.966944 -2.232644 0.090226 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559490 0.8376111 0.6406193 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 467.1475960411 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000183 0.004790 0.000728 Ang= 0.56 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) = -0.438604476950E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.011427195 -0.013580859 0.000783958 2 6 0.024004047 -0.014328675 -0.015159036 3 6 0.020537561 0.013461397 -0.011953043 4 6 -0.011655177 0.013214897 0.000285355 5 1 0.008777207 0.002305154 0.003362168 6 1 0.008842963 -0.002205693 0.003432473 7 6 -0.023705068 0.011660764 0.006930546 8 1 -0.003453710 0.007215366 -0.003312547 9 6 -0.021292753 -0.011474932 0.004083000 10 1 -0.003511036 -0.007202457 -0.003053301 11 1 -0.002124357 -0.008609532 -0.000295879 12 1 -0.002603609 0.009186076 0.000156474 13 6 -0.004668036 -0.000593014 0.004278681 14 1 0.002415135 0.000806226 -0.000100235 15 1 -0.003915987 0.000437979 -0.003491699 16 6 -0.005427438 0.000467891 0.004436596 17 1 0.002406604 -0.000821161 -0.000098845 18 1 -0.003801267 -0.000395350 -0.003624257 19 8 0.003960096 0.000431171 0.013539765 20 6 0.014637605 -0.004041861 -0.002504538 21 8 -0.001373077 -0.001209342 0.002475095 22 6 0.014784774 0.004008707 -0.002548816 23 8 -0.001407281 0.001267249 0.002378085 ------------------------------------------------------------------- Cartesian Forces: Max 0.024004047 RMS 0.008590613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016642435 RMS 0.003627698 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06039 0.00030 0.00203 0.00540 0.00959 Eigenvalues --- 0.01107 0.01323 0.01421 0.01868 0.02213 Eigenvalues --- 0.02246 0.02649 0.02857 0.03236 0.03559 Eigenvalues --- 0.03593 0.03742 0.04153 0.04213 0.04427 Eigenvalues --- 0.04541 0.04605 0.04954 0.05261 0.06146 Eigenvalues --- 0.06289 0.07326 0.07573 0.07984 0.08118 Eigenvalues --- 0.08806 0.10182 0.10241 0.10485 0.12354 Eigenvalues --- 0.13656 0.15795 0.17152 0.18156 0.28037 Eigenvalues --- 0.31658 0.32340 0.32444 0.33176 0.36519 Eigenvalues --- 0.37917 0.39639 0.39864 0.40402 0.41039 Eigenvalues --- 0.41615 0.41888 0.42521 0.43538 0.44419 Eigenvalues --- 0.45371 0.49163 0.49678 0.54891 0.60940 Eigenvalues --- 0.72955 1.19480 1.20698 Eigenvectors required to have negative eigenvalues: R8 R4 D34 D6 D60 1 -0.57646 -0.53462 -0.13979 0.13758 0.13568 D58 D72 D33 D64 D3 1 -0.13467 -0.12656 -0.12442 0.12370 0.12186 RFO step: Lambda0=5.014413816D-03 Lambda=-1.40291255D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05415383 RMS(Int)= 0.00292930 Iteration 2 RMS(Cart)= 0.00281704 RMS(Int)= 0.00083806 Iteration 3 RMS(Cart)= 0.00000857 RMS(Int)= 0.00083802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65211 0.00350 0.00000 -0.01692 -0.01665 2.63547 R2 2.63194 -0.00992 0.00000 0.01507 0.01592 2.64785 R3 2.06213 0.00574 0.00000 0.01513 0.01513 2.07726 R4 4.15639 -0.01664 0.00000 -0.04915 -0.04909 4.10730 R5 2.05717 0.00834 0.00000 0.02432 0.02432 2.08149 R6 2.80781 0.00471 0.00000 0.00812 0.00804 2.81585 R7 2.66406 0.00299 0.00000 -0.02943 -0.02890 2.63515 R8 3.93949 -0.01427 0.00000 0.14262 0.14213 4.08163 R9 2.06088 0.00808 0.00000 0.01946 0.01946 2.08035 R10 2.81568 0.00446 0.00000 -0.00088 -0.00092 2.81476 R11 2.06155 0.00575 0.00000 0.01566 0.01566 2.07721 R12 2.04822 0.00754 0.00000 0.01719 0.01719 2.06541 R13 2.66978 0.01250 0.00000 -0.00694 -0.00705 2.66273 R14 2.77152 0.01597 0.00000 0.03480 0.03469 2.80621 R15 2.05575 0.00730 0.00000 0.00927 0.00927 2.06502 R16 2.78662 0.01596 0.00000 0.02403 0.02449 2.81111 R17 2.11449 -0.00015 0.00000 0.00328 0.00328 2.11777 R18 2.13025 0.00169 0.00000 0.00096 0.00096 2.13121 R19 2.88057 0.00022 0.00000 -0.00041 -0.00055 2.88002 R20 2.11482 -0.00016 0.00000 0.00322 0.00322 2.11804 R21 2.13194 0.00165 0.00000 -0.00101 -0.00101 2.13092 R22 2.65591 0.00644 0.00000 0.00597 0.00569 2.66160 R23 2.66432 0.00626 0.00000 -0.00086 -0.00153 2.66279 R24 2.30661 0.00116 0.00000 -0.00041 -0.00041 2.30620 R25 2.30704 0.00110 0.00000 -0.00059 -0.00059 2.30645 A1 2.06319 0.00092 0.00000 0.00035 -0.00038 2.06281 A2 2.09741 0.00079 0.00000 0.01582 0.01248 2.10989 A3 2.12169 -0.00157 0.00000 -0.01104 -0.01424 2.10745 A4 1.71435 0.00040 0.00000 -0.00835 -0.00788 1.70647 A5 2.09603 0.00029 0.00000 0.00311 0.00320 2.09923 A6 2.06841 -0.00005 0.00000 0.01993 0.01975 2.08817 A7 1.64700 -0.00037 0.00000 0.01100 0.01070 1.65770 A8 1.63515 0.00100 0.00000 0.00234 0.00255 1.63769 A9 2.07230 -0.00057 0.00000 -0.02496 -0.02495 2.04735 A10 1.74592 0.00010 0.00000 -0.03836 -0.03758 1.70834 A11 2.08199 0.00022 0.00000 0.01287 0.01194 2.09393 A12 2.05224 0.00019 0.00000 0.03501 0.03412 2.08636 A13 1.67719 -0.00029 0.00000 -0.00235 -0.00270 1.67449 A14 1.68312 0.00069 0.00000 -0.02974 -0.02916 1.65395 A15 2.06050 -0.00063 0.00000 -0.01718 -0.01816 2.04234 A16 2.06166 0.00094 0.00000 0.00029 -0.00012 2.06155 A17 2.12390 -0.00157 0.00000 -0.01247 -0.01574 2.10816 A18 2.09695 0.00076 0.00000 0.01653 0.01313 2.11008 A19 1.60267 -0.00134 0.00000 -0.04906 -0.04918 1.55349 A20 1.86312 -0.00036 0.00000 0.01794 0.01771 1.88083 A21 1.77504 0.00134 0.00000 -0.02530 -0.02529 1.74975 A22 2.13935 0.00249 0.00000 0.04224 0.04199 2.18135 A23 2.11818 0.00026 0.00000 -0.00212 -0.00399 2.11420 A24 1.87631 -0.00238 0.00000 -0.00636 -0.00609 1.87022 A25 1.89832 -0.00107 0.00000 -0.02417 -0.02438 1.87393 A26 1.63864 -0.00126 0.00000 -0.06231 -0.06034 1.57830 A27 1.79359 0.00159 0.00000 -0.02865 -0.02890 1.76468 A28 2.11690 0.00271 0.00000 0.06266 0.06023 2.17713 A29 1.86692 -0.00246 0.00000 -0.00024 -0.00125 1.86568 A30 2.09364 0.00040 0.00000 0.01532 0.01119 2.10483 A31 1.95615 -0.00154 0.00000 -0.02104 -0.02131 1.93484 A32 1.81376 0.00430 0.00000 0.04064 0.04076 1.85452 A33 1.98380 -0.00119 0.00000 -0.00062 -0.00080 1.98300 A34 1.86851 -0.00063 0.00000 -0.00633 -0.00609 1.86242 A35 1.94147 0.00087 0.00000 -0.00960 -0.00978 1.93170 A36 1.89083 -0.00160 0.00000 0.00086 0.00038 1.89121 A37 1.98527 -0.00129 0.00000 -0.00234 -0.00267 1.98260 A38 1.95803 -0.00165 0.00000 -0.02688 -0.02685 1.93118 A39 1.81101 0.00452 0.00000 0.04921 0.04908 1.86009 A40 1.94366 0.00103 0.00000 -0.00829 -0.00882 1.93484 A41 1.88977 -0.00172 0.00000 -0.00086 -0.00121 1.88856 A42 1.86598 -0.00066 0.00000 -0.00596 -0.00560 1.86038 A43 1.89301 -0.00078 0.00000 -0.00732 -0.00807 1.88494 A44 1.89049 0.00304 0.00000 0.01097 0.01080 1.90129 A45 2.36261 -0.00180 0.00000 -0.00911 -0.01015 2.35246 A46 2.02619 -0.00092 0.00000 0.00403 0.00301 2.02920 A47 1.88868 0.00303 0.00000 0.01277 0.01180 1.90048 A48 2.37027 -0.00182 0.00000 -0.01526 -0.01582 2.35445 A49 2.02045 -0.00091 0.00000 0.00809 0.00756 2.02801 D1 -1.10289 -0.00045 0.00000 -0.03033 -0.03045 -1.13334 D2 -2.84723 -0.00032 0.00000 -0.03899 -0.03904 -2.88627 D3 0.62096 0.00093 0.00000 -0.02781 -0.02756 0.59340 D4 2.08353 -0.00396 0.00000 -0.15781 -0.15840 1.92513 D5 0.33919 -0.00383 0.00000 -0.16646 -0.16699 0.17220 D6 -2.47580 -0.00258 0.00000 -0.15528 -0.15551 -2.63132 D7 0.01994 -0.00012 0.00000 -0.01508 -0.01500 0.00494 D8 -3.08247 -0.00377 0.00000 -0.14330 -0.14180 3.05892 D9 3.11605 0.00351 0.00000 0.11499 0.11349 -3.05365 D10 0.01364 -0.00014 0.00000 -0.01323 -0.01331 0.00033 D11 -3.13960 0.00117 0.00000 0.04663 0.04603 -3.09357 D12 0.96366 -0.00089 0.00000 0.01591 0.01594 0.97960 D13 -1.00029 0.00131 0.00000 0.02707 0.02717 -0.97312 D14 -1.02297 0.00145 0.00000 0.05070 0.05018 -0.97279 D15 3.08030 -0.00060 0.00000 0.01999 0.02009 3.10039 D16 1.11634 0.00159 0.00000 0.03115 0.03132 1.14766 D17 1.05770 0.00096 0.00000 0.02708 0.02657 1.08428 D18 -1.12222 -0.00110 0.00000 -0.00364 -0.00352 -1.12574 D19 -3.08617 0.00110 0.00000 0.00752 0.00771 -3.07846 D20 -0.59255 -0.00016 0.00000 0.02507 0.02472 -0.56784 D21 -2.81845 0.00095 0.00000 0.06190 0.06132 -2.75713 D22 1.45679 -0.00006 0.00000 0.05350 0.05337 1.51016 D23 1.17771 0.00086 0.00000 0.02028 0.02059 1.19830 D24 -1.04818 0.00197 0.00000 0.05711 0.05719 -0.99099 D25 -3.05613 0.00096 0.00000 0.04871 0.04924 -3.00689 D26 2.87115 0.00092 0.00000 0.03092 0.03082 2.90197 D27 0.64525 0.00202 0.00000 0.06775 0.06742 0.71268 D28 -1.36270 0.00101 0.00000 0.05935 0.05947 -1.30322 D29 1.13507 0.00014 0.00000 0.00847 0.00804 1.14312 D30 -2.04508 0.00368 0.00000 0.13397 0.13432 -1.91076 D31 2.93066 -0.00007 0.00000 -0.01396 -0.01492 2.91574 D32 -0.24949 0.00347 0.00000 0.11154 0.11135 -0.13814 D33 -0.65842 -0.00077 0.00000 0.05478 0.05502 -0.60340 D34 2.44461 0.00277 0.00000 0.18028 0.18129 2.62591 D35 -1.00570 0.00089 0.00000 -0.00742 -0.00794 -1.01364 D36 3.09669 -0.00118 0.00000 -0.04005 -0.04075 3.05593 D37 0.96897 -0.00156 0.00000 -0.03052 -0.03094 0.93803 D38 -3.12164 0.00072 0.00000 -0.01128 -0.01139 -3.13304 D39 0.98075 -0.00135 0.00000 -0.04391 -0.04420 0.93654 D40 -1.14697 -0.00173 0.00000 -0.03438 -0.03439 -1.18136 D41 1.08085 0.00129 0.00000 0.01226 0.01264 1.09349 D42 -1.09994 -0.00078 0.00000 -0.02037 -0.02017 -1.12012 D43 3.05552 -0.00116 0.00000 -0.01084 -0.01035 3.04517 D44 2.85202 -0.00115 0.00000 -0.08582 -0.08583 2.76619 D45 -1.41956 -0.00017 0.00000 -0.08006 -0.08038 -1.49994 D46 0.63202 -0.00002 0.00000 -0.05401 -0.05416 0.57786 D47 1.02156 -0.00170 0.00000 -0.03342 -0.03301 0.98855 D48 3.03316 -0.00072 0.00000 -0.02767 -0.02756 3.00560 D49 -1.19844 -0.00057 0.00000 -0.00161 -0.00134 -1.19978 D50 -0.73146 -0.00162 0.00000 -0.01031 -0.01055 -0.74201 D51 1.28014 -0.00064 0.00000 -0.00456 -0.00510 1.27504 D52 -2.95146 -0.00049 0.00000 0.02150 0.02112 -2.93034 D53 0.02291 -0.00001 0.00000 -0.00454 -0.00458 0.01833 D54 1.88822 -0.00097 0.00000 -0.06886 -0.07064 1.81758 D55 -1.90293 -0.00018 0.00000 0.03939 0.03949 -1.86344 D56 -1.78179 0.00081 0.00000 0.02537 0.02593 -1.75586 D57 0.08352 -0.00014 0.00000 -0.03896 -0.04013 0.04339 D58 2.57555 0.00064 0.00000 0.06929 0.07000 2.64555 D59 1.91628 0.00035 0.00000 -0.02806 -0.02821 1.88807 D60 -2.50160 -0.00061 0.00000 -0.09239 -0.09427 -2.59586 D61 -0.00956 0.00017 0.00000 0.01587 0.01587 0.00630 D62 2.03925 -0.00260 0.00000 -0.04573 -0.04625 1.99299 D63 -1.20389 0.00151 0.00000 0.03006 0.02967 -1.17422 D64 -2.50803 -0.00326 0.00000 -0.12235 -0.12252 -2.63055 D65 0.53202 0.00085 0.00000 -0.04656 -0.04660 0.48542 D66 0.08523 -0.00193 0.00000 -0.05262 -0.05318 0.03205 D67 3.12528 0.00218 0.00000 0.02317 0.02274 -3.13516 D68 -2.06720 0.00317 0.00000 0.06637 0.06651 -2.00069 D69 1.17675 -0.00111 0.00000 -0.01150 -0.01106 1.16570 D70 -0.06958 0.00171 0.00000 0.02677 0.02687 -0.04271 D71 -3.10881 -0.00256 0.00000 -0.05110 -0.05070 3.12367 D72 2.43279 0.00353 0.00000 0.15446 0.15358 2.58637 D73 -0.60644 -0.00074 0.00000 0.07659 0.07601 -0.53043 D74 -0.02213 0.00017 0.00000 0.01775 0.01744 -0.00469 D75 2.21118 -0.00230 0.00000 -0.02841 -0.02853 2.18265 D76 -2.02529 -0.00357 0.00000 -0.04094 -0.04103 -2.06632 D77 -2.24975 0.00252 0.00000 0.05529 0.05505 -2.19470 D78 -0.01644 0.00006 0.00000 0.00913 0.00908 -0.00736 D79 2.03028 -0.00121 0.00000 -0.00340 -0.00342 2.02686 D80 1.98425 0.00376 0.00000 0.06799 0.06775 2.05201 D81 -2.06562 0.00130 0.00000 0.02183 0.02178 -2.04384 D82 -0.01891 0.00003 0.00000 0.00930 0.00928 -0.00962 D83 0.12370 -0.00292 0.00000 -0.06072 -0.06087 0.06283 D84 -3.09791 0.00031 0.00000 -0.00083 -0.00047 -3.09839 D85 -0.12961 0.00301 0.00000 0.07052 0.07075 -0.05886 D86 3.09052 -0.00006 0.00000 0.01352 0.01243 3.10295 Item Value Threshold Converged? Maximum Force 0.016642 0.000450 NO RMS Force 0.003628 0.000300 NO Maximum Displacement 0.358852 0.001800 NO RMS Displacement 0.053944 0.001200 NO Predicted change in Energy=-6.552274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155554 1.151431 -0.007103 2 6 0 -2.540283 1.817167 -1.170618 3 6 0 -2.542899 -0.899999 -1.186574 4 6 0 -2.159767 -0.249729 -0.014018 5 1 0 -1.783333 1.708014 0.864670 6 1 0 -1.791377 -0.817777 0.851936 7 6 0 -0.907721 1.153310 -2.442661 8 1 0 -1.309476 1.772215 -3.248967 9 6 0 -0.900577 -0.255694 -2.432700 10 1 0 -1.261842 -0.886039 -3.248958 11 1 0 -2.357684 -1.978933 -1.302825 12 1 0 -2.326214 2.890714 -1.292796 13 6 0 -3.596830 -0.297547 -2.049657 14 1 0 -3.526835 -0.689377 -3.097265 15 1 0 -4.584339 -0.652138 -1.636143 16 6 0 -3.593410 1.226477 -2.043753 17 1 0 -3.514018 1.629420 -3.086620 18 1 0 -4.584013 1.579447 -1.636712 19 8 0 0.966256 0.470986 -1.190390 20 6 0 0.265420 -0.676313 -1.610255 21 8 0 0.728762 -1.750032 -1.261278 22 6 0 0.255346 1.602945 -1.636261 23 8 0 0.713328 2.687761 -1.315171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394628 0.000000 3 C 2.397822 2.717214 0.000000 4 C 1.401183 2.398870 1.394464 0.000000 5 H 1.099237 2.174232 3.403861 2.178658 0.000000 6 H 2.179072 3.405072 2.174182 1.099211 2.525836 7 C 2.736609 2.173490 2.909921 3.071554 3.465953 8 H 3.407478 2.415873 3.593819 3.908472 4.141338 9 C 3.072212 2.928863 2.159903 2.726833 3.938027 10 H 3.931873 3.641597 2.427907 3.417016 4.891114 11 H 3.393955 3.802788 1.100871 2.165720 4.315263 12 H 2.169616 1.101478 3.798386 3.394902 2.519555 13 C 2.889435 2.522106 1.489507 2.492241 3.975468 14 H 3.849426 3.311800 2.159451 3.401261 4.948152 15 H 3.435932 3.239190 2.105000 2.944788 4.435090 16 C 2.494194 1.490086 2.521950 2.890388 3.459361 17 H 3.399606 2.157423 3.309261 3.847868 4.314411 18 H 2.955713 2.109642 3.242904 3.443253 3.757293 19 O 3.407179 3.756116 3.767464 3.416914 3.648801 20 C 3.431014 3.779244 2.848894 2.934532 4.000957 21 O 4.279103 4.839399 3.381110 3.485709 4.773715 22 C 2.944564 2.842227 3.781154 3.449180 3.228298 23 O 3.507397 3.371174 4.846811 4.310049 3.456144 6 7 8 9 10 6 H 0.000000 7 C 3.939594 0.000000 8 H 4.874187 1.092969 0.000000 9 C 3.449391 1.409057 2.223940 0.000000 10 H 4.135504 2.221365 2.658682 1.092759 0.000000 11 H 2.512366 3.634909 4.354001 2.523753 2.486508 12 H 4.317271 2.520493 2.472125 3.637541 4.384441 13 C 3.456811 3.080706 3.309721 2.723647 2.690133 14 H 4.315609 3.268602 3.316494 2.743529 2.278569 15 H 3.744144 4.174642 4.382171 3.789693 3.700658 16 C 3.976344 2.716139 2.639456 3.098299 3.369192 17 H 4.946564 2.726564 2.215119 3.288060 3.380264 18 H 4.442845 3.787648 3.655013 4.191544 4.440133 19 O 3.665590 2.354896 3.333151 2.357216 3.323197 20 C 3.211357 2.327375 3.340803 1.487577 2.249857 21 O 3.418461 3.535977 4.528968 2.502003 2.942763 22 C 4.029900 1.484984 2.253474 2.329166 3.331320 23 O 4.822728 2.500715 2.944406 3.538007 4.518061 11 12 13 14 15 11 H 0.000000 12 H 4.869759 0.000000 13 C 2.218175 3.514585 0.000000 14 H 2.499976 4.185051 1.120675 0.000000 15 H 2.613327 4.215308 1.127787 1.804045 0.000000 16 C 3.514348 2.222478 1.524039 2.187422 2.162702 17 H 4.187988 2.493902 2.189829 2.318857 2.907745 18 H 4.210711 2.633506 2.160592 2.898000 2.231585 19 O 4.130778 4.087289 4.706457 5.017019 5.680600 20 C 2.944827 4.420523 3.905574 4.073396 4.849888 21 O 3.095202 5.556113 4.630551 4.754570 5.438285 22 C 4.446230 2.905300 4.315325 4.657700 5.339284 23 O 5.586529 3.046392 5.294242 5.706129 6.270824 16 17 18 19 20 16 C 0.000000 17 H 1.120820 0.000000 18 H 1.127637 1.802670 0.000000 19 O 4.699952 5.001051 5.677445 0.000000 20 C 4.324245 4.666927 5.348472 1.408458 0.000000 21 O 5.305944 5.723089 6.281080 2.234804 1.220387 22 C 3.888535 4.038855 4.839416 1.409086 2.279428 23 O 4.605885 4.704102 5.421584 2.234644 3.406566 21 22 23 21 O 0.000000 22 C 3.406933 0.000000 23 O 4.438147 1.220521 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 0.891796 -0.676734 1.456305 2 6 0 1.307218 -1.355397 0.310953 3 6 0 1.313779 1.361434 0.265779 4 6 0 0.898006 0.724264 1.434401 5 1 0 0.495245 -1.223486 2.323560 6 1 0 0.506897 1.302010 2.283817 7 6 0 -0.289226 -0.703704 -1.012195 8 1 0 0.133546 -1.331693 -1.800533 9 6 0 -0.294817 0.705331 -1.017626 10 1 0 0.089364 1.326452 -1.830483 11 1 0 1.133194 2.439232 0.132897 12 1 0 1.095170 -2.429988 0.194569 13 6 0 2.390052 0.748633 -0.561713 14 1 0 2.349128 1.129182 -1.615003 15 1 0 3.366387 1.106689 -0.125286 16 6 0 2.384503 -0.775234 -0.539473 17 1 0 2.333030 -1.189351 -1.579711 18 1 0 3.363193 -1.124770 -0.101802 19 8 0 -2.195738 -0.006010 0.181106 20 6 0 -1.482242 1.135982 -0.231848 21 8 0 -1.953531 2.213874 0.092774 22 6 0 -1.474409 -1.143433 -0.232992 23 8 0 -1.942370 -2.224256 0.087174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2532753 0.8498403 0.6474427 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 467.8034476390 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 0.000090 0.009512 0.003819 Ang= 1.17 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) = -0.500469264709E-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 -0.005378067 -0.005246231 0.000536310 2 6 0.007111018 -0.003148969 -0.003686495 3 6 0.006302526 0.001508693 -0.003425404 4 6 -0.004647574 0.006383734 0.001080742 5 1 0.003428420 -0.000242440 -0.000900460 6 1 0.003340226 0.000289646 -0.000814406 7 6 -0.003163120 0.000052548 -0.000317412 8 1 0.000220732 0.001352582 0.000728998 9 6 -0.001992952 0.000725558 0.000132673 10 1 -0.001547885 -0.001823229 0.001313002 11 1 -0.001856489 -0.001235912 0.000604157 12 1 -0.002903935 0.000901695 0.001449009 13 6 -0.001584062 0.000132683 0.002014797 14 1 0.000911359 0.000509783 -0.000162237 15 1 -0.000515049 -0.000308980 -0.001508005 16 6 -0.001819125 0.000470922 0.002804827 17 1 0.000563284 -0.000803470 -0.000299272 18 1 -0.000293792 0.000650494 -0.001176346 19 8 -0.001026943 -0.000052663 0.003787757 20 6 0.002168997 -0.001050919 -0.001426036 21 8 0.000168564 -0.000244899 0.000205050 22 6 0.002489007 0.000889799 -0.001165707 23 8 0.000024859 0.000289577 0.000224458 ------------------------------------------------------------------- Cartesian Forces: Max 0.007111018 RMS 0.002316572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005653992 RMS 0.000832356 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 --- -0.05924 0.00162 0.00206 0.00576 0.00950 Eigenvalues --- 0.01107 0.01316 0.01416 0.01877 0.02209 Eigenvalues --- 0.02238 0.02638 0.02845 0.03237 0.03556 Eigenvalues --- 0.03621 0.03731 0.04145 0.04201 0.04382 Eigenvalues --- 0.04528 0.04586 0.04923 0.05249 0.06127 Eigenvalues --- 0.06279 0.07314 0.07554 0.07979 0.08109 Eigenvalues --- 0.08779 0.10032 0.10047 0.10201 0.12296 Eigenvalues --- 0.13552 0.15702 0.16980 0.18085 0.28011 Eigenvalues --- 0.31632 0.32339 0.32443 0.33172 0.36496 Eigenvalues --- 0.37832 0.39599 0.39848 0.40381 0.41025 Eigenvalues --- 0.41612 0.41879 0.42507 0.43531 0.44387 Eigenvalues --- 0.45322 0.49141 0.49636 0.54861 0.60964 Eigenvalues --- 0.72935 1.19476 1.20697 Eigenvectors required to have negative eigenvalues: R8 R4 D60 D58 D34 1 0.56097 0.55530 -0.13926 0.13796 0.13690 D6 D72 D64 D3 D33 1 -0.13675 0.12498 -0.12431 -0.12321 0.12298 RFO step: Lambda0=1.076129661D-04 Lambda=-2.58171112D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02898812 RMS(Int)= 0.00081756 Iteration 2 RMS(Cart)= 0.00077918 RMS(Int)= 0.00023081 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00023081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63547 -0.00083 0.00000 -0.00601 -0.00592 2.62955 R2 2.64785 -0.00565 0.00000 -0.00875 -0.00856 2.63929 R3 2.07726 0.00032 0.00000 0.00233 0.00233 2.07959 R4 4.10730 -0.00194 0.00000 0.01556 0.01552 4.12282 R5 2.08149 0.00015 0.00000 0.00167 0.00167 2.08316 R6 2.81585 0.00012 0.00000 -0.00004 -0.00011 2.81574 R7 2.63515 0.00025 0.00000 -0.00099 -0.00090 2.63425 R8 4.08163 -0.00297 0.00000 -0.03930 -0.03930 4.04232 R9 2.08035 0.00084 0.00000 0.00438 0.00438 2.08473 R10 2.81476 0.00066 0.00000 0.00448 0.00445 2.81921 R11 2.07721 0.00033 0.00000 0.00217 0.00217 2.07938 R12 2.06541 0.00015 0.00000 -0.00057 -0.00057 2.06484 R13 2.66273 0.00053 0.00000 -0.00500 -0.00504 2.65770 R14 2.80621 0.00226 0.00000 0.00699 0.00706 2.81327 R15 2.06502 0.00058 0.00000 0.00302 0.00302 2.06803 R16 2.81111 0.00206 0.00000 0.00786 0.00780 2.81892 R17 2.11777 0.00003 0.00000 0.00255 0.00255 2.12032 R18 2.13121 0.00000 0.00000 -0.00333 -0.00333 2.12788 R19 2.88002 -0.00024 0.00000 -0.00113 -0.00125 2.87876 R20 2.11804 0.00003 0.00000 0.00235 0.00235 2.12039 R21 2.13092 0.00004 0.00000 -0.00222 -0.00222 2.12871 R22 2.66160 0.00072 0.00000 -0.00098 -0.00105 2.66055 R23 2.66279 0.00075 0.00000 0.00108 0.00109 2.66388 R24 2.30620 0.00034 0.00000 0.00014 0.00014 2.30633 R25 2.30645 0.00033 0.00000 -0.00001 -0.00001 2.30644 A1 2.06281 0.00075 0.00000 0.00096 0.00083 2.06365 A2 2.10989 -0.00018 0.00000 -0.00248 -0.00369 2.10620 A3 2.10745 -0.00068 0.00000 -0.00404 -0.00525 2.10220 A4 1.70647 -0.00054 0.00000 -0.01920 -0.01917 1.68730 A5 2.09923 0.00015 0.00000 -0.00249 -0.00254 2.09669 A6 2.08817 -0.00006 0.00000 0.00582 0.00594 2.09411 A7 1.65770 0.00036 0.00000 0.03859 0.03875 1.69644 A8 1.63769 0.00108 0.00000 0.00885 0.00887 1.64657 A9 2.04735 -0.00039 0.00000 -0.01252 -0.01301 2.03434 A10 1.70834 -0.00064 0.00000 -0.01034 -0.01033 1.69801 A11 2.09393 0.00052 0.00000 -0.00061 -0.00081 2.09312 A12 2.08636 -0.00042 0.00000 0.00267 0.00277 2.08913 A13 1.67449 0.00001 0.00000 0.03258 0.03271 1.70720 A14 1.65395 0.00102 0.00000 0.00892 0.00895 1.66290 A15 2.04234 -0.00024 0.00000 -0.01343 -0.01386 2.02847 A16 2.06155 0.00059 0.00000 0.00102 0.00088 2.06243 A17 2.10816 -0.00066 0.00000 -0.00402 -0.00523 2.10293 A18 2.11008 -0.00003 0.00000 -0.00291 -0.00413 2.10595 A19 1.55349 0.00001 0.00000 -0.01055 -0.01042 1.54307 A20 1.88083 -0.00055 0.00000 -0.00998 -0.01002 1.87081 A21 1.74975 0.00012 0.00000 -0.00619 -0.00617 1.74358 A22 2.18135 0.00076 0.00000 0.02286 0.02285 2.20420 A23 2.11420 -0.00041 0.00000 -0.00937 -0.00956 2.10464 A24 1.87022 -0.00015 0.00000 -0.00019 -0.00039 1.86983 A25 1.87393 0.00007 0.00000 0.01120 0.01119 1.88512 A26 1.57830 -0.00072 0.00000 -0.02720 -0.02728 1.55102 A27 1.76468 -0.00003 0.00000 -0.00663 -0.00659 1.75810 A28 2.17713 0.00082 0.00000 0.01928 0.01939 2.19652 A29 1.86568 -0.00016 0.00000 0.00059 0.00041 1.86609 A30 2.10483 -0.00027 0.00000 -0.00693 -0.00719 2.09764 A31 1.93484 -0.00022 0.00000 -0.01259 -0.01273 1.92211 A32 1.85452 0.00101 0.00000 0.01862 0.01853 1.87305 A33 1.98300 -0.00058 0.00000 -0.00191 -0.00193 1.98107 A34 1.86242 -0.00025 0.00000 -0.00202 -0.00187 1.86055 A35 1.93170 0.00015 0.00000 -0.01061 -0.01083 1.92087 A36 1.89121 -0.00006 0.00000 0.01046 0.01038 1.90159 A37 1.98260 -0.00054 0.00000 -0.00122 -0.00126 1.98135 A38 1.93118 -0.00002 0.00000 -0.00598 -0.00611 1.92507 A39 1.86009 0.00079 0.00000 0.01162 0.01152 1.87161 A40 1.93484 -0.00012 0.00000 -0.01362 -0.01374 1.92110 A41 1.88856 0.00020 0.00000 0.01348 0.01345 1.90201 A42 1.86038 -0.00024 0.00000 -0.00267 -0.00257 1.85781 A43 1.88494 -0.00015 0.00000 0.00012 -0.00041 1.88453 A44 1.90129 0.00032 0.00000 0.00165 0.00120 1.90249 A45 2.35246 -0.00002 0.00000 -0.00164 -0.00147 2.35099 A46 2.02920 -0.00028 0.00000 0.00030 0.00048 2.02968 A47 1.90048 0.00021 0.00000 0.00153 0.00128 1.90175 A48 2.35445 -0.00009 0.00000 -0.00076 -0.00067 2.35378 A49 2.02801 -0.00010 0.00000 -0.00051 -0.00042 2.02760 D1 -1.13334 -0.00038 0.00000 -0.00916 -0.00913 -1.14247 D2 -2.88627 -0.00051 0.00000 -0.04236 -0.04247 -2.92874 D3 0.59340 0.00055 0.00000 -0.00894 -0.00893 0.58447 D4 1.92513 -0.00186 0.00000 -0.08521 -0.08513 1.84000 D5 0.17220 -0.00200 0.00000 -0.11840 -0.11847 0.05373 D6 -2.63132 -0.00094 0.00000 -0.08498 -0.08492 -2.71624 D7 0.00494 -0.00003 0.00000 0.00571 0.00573 0.01066 D8 3.05892 -0.00143 0.00000 -0.07064 -0.07052 2.98840 D9 -3.05365 0.00143 0.00000 0.08157 0.08146 -2.97219 D10 0.00033 0.00003 0.00000 0.00521 0.00522 0.00554 D11 -3.09357 0.00044 0.00000 0.02970 0.02989 -3.06368 D12 0.97960 -0.00025 0.00000 0.01143 0.01150 0.99110 D13 -0.97312 0.00004 0.00000 0.01746 0.01762 -0.95550 D14 -0.97279 0.00058 0.00000 0.03182 0.03168 -0.94110 D15 3.10039 -0.00012 0.00000 0.01355 0.01329 3.11368 D16 1.14766 0.00017 0.00000 0.01957 0.01942 1.16708 D17 1.08428 0.00037 0.00000 0.02505 0.02517 1.10945 D18 -1.12574 -0.00032 0.00000 0.00678 0.00679 -1.11895 D19 -3.07846 -0.00003 0.00000 0.01280 0.01291 -3.06555 D20 -0.56784 -0.00018 0.00000 0.00484 0.00477 -0.56306 D21 -2.75713 0.00041 0.00000 0.02882 0.02880 -2.72833 D22 1.51016 0.00027 0.00000 0.02853 0.02855 1.53871 D23 1.19830 -0.00018 0.00000 -0.01122 -0.01122 1.18708 D24 -0.99099 0.00042 0.00000 0.01276 0.01280 -0.97819 D25 -3.00689 0.00027 0.00000 0.01246 0.01256 -2.99434 D26 2.90197 0.00075 0.00000 0.03550 0.03532 2.93729 D27 0.71268 0.00134 0.00000 0.05948 0.05935 0.77203 D28 -1.30322 0.00120 0.00000 0.05919 0.05910 -1.24412 D29 1.14312 0.00044 0.00000 0.00803 0.00805 1.15117 D30 -1.91076 0.00188 0.00000 0.08453 0.08449 -1.82627 D31 2.91574 0.00019 0.00000 0.04003 0.04016 2.95590 D32 -0.13814 0.00163 0.00000 0.11653 0.11660 -0.02154 D33 -0.60340 -0.00028 0.00000 0.00312 0.00309 -0.60031 D34 2.62591 0.00116 0.00000 0.07962 0.07953 2.70544 D35 -1.01364 0.00050 0.00000 0.00000 -0.00001 -1.01365 D36 3.05593 -0.00012 0.00000 -0.01268 -0.01269 3.04325 D37 0.93803 0.00034 0.00000 0.00166 0.00143 0.93946 D38 -3.13304 0.00010 0.00000 -0.00459 -0.00440 -3.13743 D39 0.93654 -0.00052 0.00000 -0.01727 -0.01708 0.91947 D40 -1.18136 -0.00007 0.00000 -0.00293 -0.00296 -1.18432 D41 1.09349 0.00017 0.00000 0.00275 0.00281 1.09630 D42 -1.12012 -0.00044 0.00000 -0.00993 -0.00987 -1.12998 D43 3.04517 0.00001 0.00000 0.00442 0.00425 3.04942 D44 2.76619 -0.00059 0.00000 -0.03400 -0.03394 2.73225 D45 -1.49994 -0.00043 0.00000 -0.03229 -0.03234 -1.53228 D46 0.57786 -0.00017 0.00000 -0.00814 -0.00808 0.56978 D47 0.98855 -0.00037 0.00000 -0.02779 -0.02780 0.96075 D48 3.00560 -0.00021 0.00000 -0.02608 -0.02620 2.97940 D49 -1.19978 0.00005 0.00000 -0.00193 -0.00194 -1.20172 D50 -0.74201 -0.00088 0.00000 -0.06725 -0.06707 -0.80908 D51 1.27504 -0.00072 0.00000 -0.06553 -0.06546 1.20958 D52 -2.93034 -0.00046 0.00000 -0.04139 -0.04120 -2.97155 D53 0.01833 0.00001 0.00000 -0.00534 -0.00534 0.01299 D54 1.81758 -0.00048 0.00000 -0.02286 -0.02298 1.79461 D55 -1.86344 0.00008 0.00000 -0.00281 -0.00278 -1.86622 D56 -1.75586 0.00007 0.00000 0.00548 0.00570 -1.75016 D57 0.04339 -0.00041 0.00000 -0.01204 -0.01193 0.03146 D58 2.64555 0.00014 0.00000 0.00801 0.00827 2.65382 D59 1.88807 -0.00015 0.00000 -0.01664 -0.01665 1.87143 D60 -2.59586 -0.00064 0.00000 -0.03416 -0.03428 -2.63014 D61 0.00630 -0.00008 0.00000 -0.01411 -0.01409 -0.00778 D62 1.99299 -0.00116 0.00000 -0.03283 -0.03289 1.96010 D63 -1.17422 -0.00007 0.00000 -0.01897 -0.01908 -1.19330 D64 -2.63055 -0.00117 0.00000 -0.05146 -0.05121 -2.68176 D65 0.48542 -0.00008 0.00000 -0.03761 -0.03740 0.44802 D66 0.03205 -0.00056 0.00000 -0.01931 -0.01932 0.01273 D67 -3.13516 0.00053 0.00000 -0.00546 -0.00551 -3.14067 D68 -2.00069 0.00067 0.00000 0.03330 0.03342 -1.96727 D69 1.16570 -0.00041 0.00000 0.01670 0.01679 1.18249 D70 -0.04271 0.00069 0.00000 0.04309 0.04314 0.00043 D71 3.12367 -0.00039 0.00000 0.02648 0.02652 -3.13300 D72 2.58637 0.00162 0.00000 0.07176 0.07168 2.65805 D73 -0.53043 0.00054 0.00000 0.05515 0.05505 -0.47537 D74 -0.00469 0.00006 0.00000 0.00274 0.00274 -0.00195 D75 2.18265 -0.00048 0.00000 -0.01720 -0.01717 2.16547 D76 -2.06632 -0.00072 0.00000 -0.02007 -0.02013 -2.08645 D77 -2.19470 0.00068 0.00000 0.02962 0.02960 -2.16509 D78 -0.00736 0.00014 0.00000 0.00968 0.00969 0.00233 D79 2.02686 -0.00011 0.00000 0.00681 0.00673 2.03359 D80 2.05201 0.00093 0.00000 0.03184 0.03190 2.08391 D81 -2.04384 0.00039 0.00000 0.01190 0.01198 -2.03186 D82 -0.00962 0.00015 0.00000 0.00903 0.00903 -0.00060 D83 0.06283 -0.00104 0.00000 -0.05526 -0.05527 0.00756 D84 -3.09839 -0.00018 0.00000 -0.04216 -0.04212 -3.14051 D85 -0.05886 0.00099 0.00000 0.04641 0.04645 -0.01242 D86 3.10295 0.00013 0.00000 0.03548 0.03555 3.13850 Item Value Threshold Converged? Maximum Force 0.005654 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.177794 0.001800 NO RMS Displacement 0.029070 0.001200 NO Predicted change in Energy=-1.417172D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145919 1.155527 -0.020886 2 6 0 -2.552098 1.818477 -1.174913 3 6 0 -2.537741 -0.894532 -1.193800 4 6 0 -2.144396 -0.241113 -0.026957 5 1 0 -1.695163 1.710042 0.815993 6 1 0 -1.697293 -0.802553 0.807116 7 6 0 -0.905881 1.152855 -2.442484 8 1 0 -1.299581 1.791396 -3.236959 9 6 0 -0.910606 -0.253427 -2.425543 10 1 0 -1.286347 -0.902760 -3.222287 11 1 0 -2.382696 -1.982116 -1.294546 12 1 0 -2.378622 2.901941 -1.280790 13 6 0 -3.602588 -0.298195 -2.051786 14 1 0 -3.507056 -0.675647 -3.104089 15 1 0 -4.592368 -0.670595 -1.665026 16 6 0 -3.608899 1.225135 -2.041687 17 1 0 -3.519004 1.617535 -3.089050 18 1 0 -4.602188 1.584753 -1.650568 19 8 0 0.929382 0.462057 -1.130269 20 6 0 0.252080 -0.681471 -1.594803 21 8 0 0.716824 -1.758802 -1.258810 22 6 0 0.249633 1.597535 -1.615845 23 8 0 0.713462 2.680266 -1.296131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391496 0.000000 3 C 2.394158 2.713112 0.000000 4 C 1.396654 2.392892 1.393987 0.000000 5 H 1.100470 2.170207 3.396029 2.172414 0.000000 6 H 2.172770 3.395427 2.172206 1.100361 2.512612 7 C 2.720632 2.181701 2.900684 3.051530 3.398690 8 H 3.385815 2.412792 3.594683 3.892161 4.073024 9 C 3.048528 2.924271 2.139106 2.697334 3.870181 10 H 3.901842 3.633042 2.383445 3.374042 4.827169 11 H 3.394566 3.806247 1.103190 2.166716 4.308028 12 H 2.165980 1.102361 3.800802 3.392013 2.506838 13 C 2.891323 2.520464 1.491864 2.495900 3.986909 14 H 3.835626 3.294590 2.153296 3.393288 4.933712 15 H 3.467424 3.255517 2.119833 2.976623 4.496296 16 C 2.495754 1.490027 2.521761 2.890292 3.473306 17 H 3.392999 2.153882 3.296260 3.836735 4.310953 18 H 2.978818 2.117486 3.258440 3.465637 3.814501 19 O 3.342021 3.736652 3.723615 3.340637 3.497661 20 C 3.406196 3.780140 2.826534 2.897439 3.914464 21 O 4.268614 4.846629 3.367993 3.465173 4.706949 22 C 2.911689 2.844808 3.762708 3.411242 3.115883 23 O 3.482404 3.379534 4.833215 4.279324 3.347219 6 7 8 9 10 6 H 0.000000 7 C 3.874255 0.000000 8 H 4.820922 1.092669 0.000000 9 C 3.372018 1.406392 2.234055 0.000000 10 H 4.051543 2.231232 2.694228 1.094355 0.000000 11 H 2.505620 3.650587 4.380126 2.536645 2.466410 12 H 4.306604 2.564723 2.494842 3.663589 4.408880 13 C 3.472442 3.087137 3.327892 2.718173 2.664684 14 H 4.311482 3.247652 3.313141 2.716661 2.235419 15 H 3.809246 4.185641 4.401684 3.782563 3.661794 16 C 3.985152 2.733526 2.661255 3.100690 3.363926 17 H 4.935136 2.731737 2.231131 3.277878 3.369628 18 H 4.491977 3.804780 3.669680 4.196102 4.433150 19 O 3.500303 2.359513 3.342687 2.361188 3.338969 20 C 3.095792 2.328989 3.349537 1.491706 2.250428 21 O 3.318196 3.537231 4.536835 2.505184 2.932702 22 C 3.927045 1.488720 2.250701 2.329770 3.345349 23 O 4.729209 2.503874 2.934151 3.538323 4.532922 11 12 13 14 15 11 H 0.000000 12 H 4.884078 0.000000 13 C 2.212948 3.511894 0.000000 14 H 2.499098 4.170962 1.122024 0.000000 15 H 2.596149 4.220346 1.126024 1.802452 0.000000 16 C 3.514008 2.214548 1.523377 2.179919 2.168612 17 H 4.179585 2.493988 2.180120 2.293262 2.900947 18 H 4.216094 2.610741 2.169255 2.901972 2.255415 19 O 4.119567 4.113220 4.686782 4.987215 5.662030 20 C 2.953620 4.456461 3.900538 4.050812 4.844968 21 O 3.107760 5.595069 4.628121 4.734917 5.434769 22 C 4.454917 2.953213 4.315489 4.636263 5.347130 23 O 5.596785 3.100058 5.298163 5.687146 6.286190 16 17 18 19 20 16 C 0.000000 17 H 1.122064 0.000000 18 H 1.126464 1.800997 0.000000 19 O 4.691371 4.996007 5.668282 0.000000 20 C 4.329204 4.662540 5.357499 1.407902 0.000000 21 O 5.313065 5.717663 6.294817 2.234708 1.220459 22 C 3.899781 4.046401 4.851962 1.409663 2.279104 23 O 4.621262 4.717809 5.438925 2.234856 3.406370 21 22 23 21 O 0.000000 22 C 3.407453 0.000000 23 O 4.439227 1.220517 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 0.860464 -0.685504 1.444659 2 6 0 1.316930 -1.352853 0.312164 3 6 0 1.292709 1.359935 0.277895 4 6 0 0.853706 0.711066 1.430911 5 1 0 0.377446 -1.237454 2.265073 6 1 0 0.370068 1.275047 2.242585 7 6 0 -0.277700 -0.700786 -1.026411 8 1 0 0.151236 -1.341878 -1.800323 9 6 0 -0.279212 0.705573 -1.016961 10 1 0 0.126814 1.352239 -1.800913 11 1 0 1.137719 2.446318 0.164854 12 1 0 1.152272 -2.437573 0.205074 13 6 0 2.394683 0.763499 -0.531781 14 1 0 2.341553 1.134981 -1.589190 15 1 0 3.366034 1.142047 -0.106214 16 6 0 2.406555 -0.759718 -0.513117 17 1 0 2.361878 -1.158020 -1.561157 18 1 0 3.384108 -1.113133 -0.079056 19 8 0 -2.168694 -0.010690 0.204526 20 6 0 -1.477143 1.133170 -0.237660 21 8 0 -1.959701 2.210323 0.072825 22 6 0 -1.464865 -1.145885 -0.246148 23 8 0 -1.937341 -2.228829 0.059894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579463 0.8557998 0.6497824 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 468.4545837717 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002209 0.004917 -0.001921 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) = -0.514032642309E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252767 -0.000166753 0.001149277 2 6 0.001794539 0.000274654 -0.002768280 3 6 -0.000487229 -0.000574328 -0.000741686 4 6 -0.000093236 -0.000011159 0.000606243 5 1 0.000376705 -0.000129379 0.000056300 6 1 0.000399505 0.000106716 0.000037403 7 6 -0.000831454 0.003011755 0.001454782 8 1 -0.000021210 0.000013643 0.000199999 9 6 0.000924713 -0.002923722 -0.000958208 10 1 0.000185295 0.000141546 0.000232993 11 1 -0.000316678 0.000340998 0.000234281 12 1 -0.000787584 -0.000015834 0.000370852 13 6 0.000243717 0.000047062 0.000666478 14 1 -0.000010994 0.000069323 -0.000050509 15 1 -0.000106353 -0.000128249 -0.000265443 16 6 -0.000360428 -0.000013904 0.000614234 17 1 0.000231361 -0.000039259 -0.000012620 18 1 -0.000092910 0.000026180 -0.000246053 19 8 -0.000400940 0.000139182 0.000759950 20 6 -0.000445490 0.000056455 -0.000267548 21 8 0.000070336 -0.000030069 -0.000186165 22 6 -0.000028737 -0.000216963 -0.000816209 23 8 0.000009840 0.000022105 -0.000070072 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011755 RMS 0.000767200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042800 RMS 0.000273634 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 --- -0.05876 0.00159 0.00203 0.00636 0.00910 Eigenvalues --- 0.01109 0.01320 0.01380 0.01884 0.02194 Eigenvalues --- 0.02233 0.02637 0.02842 0.03246 0.03578 Eigenvalues --- 0.03613 0.03714 0.04142 0.04201 0.04382 Eigenvalues --- 0.04537 0.04579 0.04930 0.05247 0.06120 Eigenvalues --- 0.06289 0.07311 0.07547 0.07977 0.08105 Eigenvalues --- 0.08751 0.09651 0.09865 0.10191 0.12278 Eigenvalues --- 0.13518 0.15662 0.16924 0.18060 0.28014 Eigenvalues --- 0.31610 0.32339 0.32442 0.33171 0.36469 Eigenvalues --- 0.37748 0.39562 0.39838 0.40374 0.41020 Eigenvalues --- 0.41607 0.41874 0.42501 0.43528 0.44351 Eigenvalues --- 0.45310 0.49119 0.49615 0.54864 0.60981 Eigenvalues --- 0.72936 1.19469 1.20696 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D34 1 0.56812 0.55157 0.14023 -0.13890 0.13263 D6 D33 D3 D64 D72 1 -0.13131 0.12385 -0.12257 -0.12067 0.12035 RFO step: Lambda0=1.135146161D-05 Lambda=-5.23886427D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02859068 RMS(Int)= 0.00061665 Iteration 2 RMS(Cart)= 0.00066304 RMS(Int)= 0.00033059 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00033059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62955 0.00122 0.00000 0.01103 0.01098 2.64053 R2 2.63929 0.00014 0.00000 -0.00528 -0.00542 2.63387 R3 2.07959 0.00013 0.00000 0.00016 0.00016 2.07974 R4 4.12282 -0.00115 0.00000 -0.15128 -0.15139 3.97143 R5 2.08316 -0.00018 0.00000 0.00205 0.00205 2.08521 R6 2.81574 0.00002 0.00000 0.00538 0.00561 2.82135 R7 2.63425 0.00075 0.00000 -0.00688 -0.00697 2.62729 R8 4.04232 0.00032 0.00000 0.15629 0.15628 4.19860 R9 2.08473 -0.00040 0.00000 -0.00413 -0.00413 2.08059 R10 2.81921 -0.00013 0.00000 -0.00775 -0.00771 2.81150 R11 2.07938 0.00014 0.00000 0.00107 0.00107 2.08045 R12 2.06484 -0.00013 0.00000 0.00430 0.00430 2.06915 R13 2.65770 0.00204 0.00000 0.00469 0.00472 2.66242 R14 2.81327 -0.00061 0.00000 0.00836 0.00832 2.82160 R15 2.06803 -0.00032 0.00000 -0.00752 -0.00752 2.06051 R16 2.81892 -0.00061 0.00000 -0.01044 -0.01027 2.80865 R17 2.12032 0.00002 0.00000 0.00112 0.00112 2.12144 R18 2.12788 0.00004 0.00000 0.00081 0.00081 2.12869 R19 2.87876 0.00028 0.00000 -0.00100 -0.00066 2.87810 R20 2.12039 0.00002 0.00000 0.00059 0.00059 2.12099 R21 2.12871 0.00000 0.00000 -0.00176 -0.00176 2.12695 R22 2.66055 0.00039 0.00000 0.00618 0.00606 2.66661 R23 2.66388 0.00027 0.00000 -0.00676 -0.00700 2.65687 R24 2.30633 0.00000 0.00000 0.00052 0.00052 2.30685 R25 2.30644 0.00000 0.00000 0.00005 0.00005 2.30649 A1 2.06365 -0.00005 0.00000 -0.00164 -0.00126 2.06239 A2 2.10620 0.00019 0.00000 -0.00031 -0.00054 2.10566 A3 2.10220 -0.00015 0.00000 -0.00011 -0.00036 2.10184 A4 1.68730 0.00009 0.00000 0.01572 0.01601 1.70331 A5 2.09669 0.00003 0.00000 -0.00927 -0.01071 2.08598 A6 2.09411 -0.00021 0.00000 -0.01063 -0.01172 2.08239 A7 1.69644 0.00007 0.00000 0.03192 0.03225 1.72870 A8 1.64657 0.00012 0.00000 0.03736 0.03734 1.68391 A9 2.03434 0.00007 0.00000 -0.01064 -0.01226 2.02208 A10 1.69801 -0.00001 0.00000 -0.02418 -0.02376 1.67425 A11 2.09312 -0.00007 0.00000 0.00560 0.00485 2.09797 A12 2.08913 -0.00003 0.00000 0.01220 0.01123 2.10036 A13 1.70720 0.00006 0.00000 -0.00719 -0.00706 1.70013 A14 1.66290 -0.00004 0.00000 -0.02960 -0.02968 1.63322 A15 2.02847 0.00010 0.00000 0.00679 0.00633 2.03481 A16 2.06243 0.00001 0.00000 0.00219 0.00256 2.06499 A17 2.10293 -0.00018 0.00000 -0.00306 -0.00327 2.09967 A18 2.10595 0.00016 0.00000 0.00008 -0.00010 2.10585 A19 1.54307 -0.00011 0.00000 0.01635 0.01672 1.55979 A20 1.87081 0.00019 0.00000 0.02871 0.02827 1.89908 A21 1.74358 0.00009 0.00000 0.00550 0.00565 1.74923 A22 2.20420 -0.00003 0.00000 -0.01020 -0.01120 2.19300 A23 2.10464 0.00013 0.00000 -0.00944 -0.00999 2.09465 A24 1.86983 -0.00016 0.00000 -0.00546 -0.00541 1.86442 A25 1.88512 -0.00040 0.00000 -0.03007 -0.03049 1.85464 A26 1.55102 0.00024 0.00000 -0.01575 -0.01509 1.53593 A27 1.75810 0.00003 0.00000 -0.02249 -0.02248 1.73562 A28 2.19652 0.00003 0.00000 0.01737 0.01611 2.21263 A29 1.86609 -0.00007 0.00000 0.00385 0.00344 1.86953 A30 2.09764 0.00010 0.00000 0.01469 0.01369 2.11133 A31 1.92211 -0.00004 0.00000 0.00050 0.00046 1.92258 A32 1.87305 0.00005 0.00000 0.00205 0.00204 1.87509 A33 1.98107 0.00017 0.00000 0.00031 0.00037 1.98144 A34 1.86055 -0.00005 0.00000 -0.00432 -0.00431 1.85624 A35 1.92087 -0.00008 0.00000 -0.00234 -0.00235 1.91852 A36 1.90159 -0.00005 0.00000 0.00366 0.00363 1.90522 A37 1.98135 0.00012 0.00000 -0.00042 -0.00017 1.98117 A38 1.92507 -0.00022 0.00000 -0.00525 -0.00533 1.91974 A39 1.87161 0.00017 0.00000 0.00648 0.00638 1.87799 A40 1.92110 0.00007 0.00000 -0.00408 -0.00420 1.91690 A41 1.90201 -0.00016 0.00000 0.00283 0.00277 1.90478 A42 1.85781 0.00001 0.00000 0.00095 0.00101 1.85883 A43 1.88453 0.00033 0.00000 0.00002 -0.00024 1.88429 A44 1.90249 -0.00009 0.00000 0.00048 0.00069 1.90318 A45 2.35099 -0.00002 0.00000 0.00467 0.00457 2.35556 A46 2.02968 0.00011 0.00000 -0.00518 -0.00528 2.02439 A47 1.90175 0.00000 0.00000 0.00154 0.00144 1.90320 A48 2.35378 -0.00004 0.00000 -0.00507 -0.00503 2.34876 A49 2.02760 0.00005 0.00000 0.00354 0.00359 2.03119 D1 -1.14247 -0.00015 0.00000 -0.02615 -0.02591 -1.16838 D2 -2.92874 -0.00030 0.00000 -0.07134 -0.07114 -2.99989 D3 0.58447 0.00000 0.00000 0.02492 0.02485 0.60932 D4 1.84000 -0.00023 0.00000 -0.04071 -0.04056 1.79944 D5 0.05373 -0.00039 0.00000 -0.08590 -0.08580 -0.03206 D6 -2.71624 -0.00008 0.00000 0.01036 0.01019 -2.70604 D7 0.01066 -0.00009 0.00000 -0.02750 -0.02754 -0.01688 D8 2.98840 -0.00012 0.00000 -0.03287 -0.03296 2.95543 D9 -2.97219 -0.00005 0.00000 -0.01296 -0.01290 -2.98509 D10 0.00554 -0.00007 0.00000 -0.01832 -0.01833 -0.01278 D11 -3.06368 0.00000 0.00000 0.03422 0.03461 -3.02907 D12 0.99110 0.00004 0.00000 0.03320 0.03363 1.02473 D13 -0.95550 0.00012 0.00000 0.02806 0.02815 -0.92735 D14 -0.94110 0.00008 0.00000 0.03500 0.03500 -0.90611 D15 3.11368 0.00011 0.00000 0.03397 0.03402 -3.13549 D16 1.16708 0.00019 0.00000 0.02884 0.02854 1.19562 D17 1.10945 0.00018 0.00000 0.03577 0.03610 1.14555 D18 -1.11895 0.00021 0.00000 0.03475 0.03513 -1.08383 D19 -3.06555 0.00030 0.00000 0.02961 0.02965 -3.03590 D20 -0.56306 -0.00003 0.00000 -0.02744 -0.02727 -0.59033 D21 -2.72833 -0.00003 0.00000 -0.01768 -0.01752 -2.74585 D22 1.53871 -0.00003 0.00000 -0.01969 -0.01949 1.51922 D23 1.18708 0.00012 0.00000 0.01142 0.01139 1.19847 D24 -0.97819 0.00011 0.00000 0.02118 0.02113 -0.95705 D25 -2.99434 0.00011 0.00000 0.01916 0.01917 -2.97516 D26 2.93729 0.00027 0.00000 0.06521 0.06499 3.00229 D27 0.77203 0.00027 0.00000 0.07497 0.07474 0.84677 D28 -1.24412 0.00027 0.00000 0.07295 0.07278 -1.17134 D29 1.15117 0.00006 0.00000 -0.01867 -0.01896 1.13221 D30 -1.82627 0.00011 0.00000 -0.01299 -0.01321 -1.83948 D31 2.95590 0.00010 0.00000 -0.04074 -0.04083 2.91507 D32 -0.02154 0.00016 0.00000 -0.03506 -0.03508 -0.05662 D33 -0.60031 0.00011 0.00000 0.02783 0.02788 -0.57243 D34 2.70544 0.00017 0.00000 0.03351 0.03363 2.73907 D35 -1.01365 -0.00003 0.00000 0.03058 0.02991 -0.98374 D36 3.04325 -0.00008 0.00000 0.02489 0.02451 3.06776 D37 0.93946 -0.00023 0.00000 0.01517 0.01512 0.95458 D38 -3.13743 0.00003 0.00000 0.03228 0.03188 -3.10556 D39 0.91947 -0.00001 0.00000 0.02659 0.02648 0.94594 D40 -1.18432 -0.00017 0.00000 0.01686 0.01708 -1.16724 D41 1.09630 -0.00007 0.00000 0.03258 0.03217 1.12848 D42 -1.12998 -0.00012 0.00000 0.02689 0.02678 -1.10321 D43 3.04942 -0.00027 0.00000 0.01717 0.01738 3.06680 D44 2.73225 -0.00006 0.00000 -0.03285 -0.03292 2.69933 D45 -1.53228 -0.00012 0.00000 -0.03657 -0.03665 -1.56893 D46 0.56978 -0.00004 0.00000 -0.03039 -0.03046 0.53932 D47 0.96075 -0.00002 0.00000 0.01067 0.01067 0.97141 D48 2.97940 -0.00008 0.00000 0.00695 0.00693 2.98633 D49 -1.20172 0.00000 0.00000 0.01313 0.01312 -1.18860 D50 -0.80908 -0.00009 0.00000 0.03292 0.03299 -0.77609 D51 1.20958 -0.00015 0.00000 0.02920 0.02926 1.23883 D52 -2.97155 -0.00007 0.00000 0.03539 0.03545 -2.93610 D53 0.01299 -0.00006 0.00000 -0.03596 -0.03596 -0.02297 D54 1.79461 -0.00004 0.00000 -0.07271 -0.07322 1.72138 D55 -1.86622 0.00010 0.00000 0.00056 0.00044 -1.86578 D56 -1.75016 -0.00006 0.00000 -0.07612 -0.07568 -1.82584 D57 0.03146 -0.00004 0.00000 -0.11287 -0.11294 -0.08148 D58 2.65382 0.00010 0.00000 -0.03961 -0.03927 2.61454 D59 1.87143 0.00005 0.00000 -0.02017 -0.02009 1.85133 D60 -2.63014 0.00007 0.00000 -0.05692 -0.05736 -2.68750 D61 -0.00778 0.00021 0.00000 0.01635 0.01631 0.00853 D62 1.96010 -0.00014 0.00000 0.00253 0.00220 1.96230 D63 -1.19330 0.00008 0.00000 0.00316 0.00291 -1.19039 D64 -2.68176 -0.00018 0.00000 0.02313 0.02307 -2.65869 D65 0.44802 0.00004 0.00000 0.02377 0.02378 0.47181 D66 0.01273 -0.00033 0.00000 -0.02932 -0.02925 -0.01652 D67 -3.14067 -0.00011 0.00000 -0.02868 -0.02854 3.11397 D68 -1.96727 0.00042 0.00000 0.04264 0.04281 -1.92446 D69 1.18249 0.00033 0.00000 0.04678 0.04695 1.22944 D70 0.00043 -0.00003 0.00000 0.00173 0.00163 0.00206 D71 -3.13300 -0.00011 0.00000 0.00587 0.00577 -3.12723 D72 2.65805 0.00009 0.00000 0.07122 0.07124 2.72929 D73 -0.47537 0.00000 0.00000 0.07536 0.07538 -0.40000 D74 -0.00195 0.00007 0.00000 0.03174 0.03172 0.02977 D75 2.16547 -0.00007 0.00000 0.02136 0.02136 2.18684 D76 -2.08645 -0.00012 0.00000 0.02184 0.02180 -2.06465 D77 -2.16509 0.00007 0.00000 0.03266 0.03264 -2.13245 D78 0.00233 -0.00007 0.00000 0.02228 0.02229 0.02462 D79 2.03359 -0.00012 0.00000 0.02276 0.02273 2.05632 D80 2.08391 0.00021 0.00000 0.03707 0.03707 2.12097 D81 -2.03186 0.00007 0.00000 0.02669 0.02672 -2.00514 D82 -0.00060 0.00002 0.00000 0.02718 0.02716 0.02656 D83 0.00756 -0.00018 0.00000 -0.02009 -0.02003 -0.01247 D84 -3.14051 -0.00011 0.00000 -0.02333 -0.02324 3.11944 D85 -0.01242 0.00031 0.00000 0.03028 0.03021 0.01779 D86 3.13850 0.00014 0.00000 0.02984 0.02971 -3.11498 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.121486 0.001800 NO RMS Displacement 0.028541 0.001200 NO Predicted change in Energy=-3.024002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.127903 1.157894 -0.039964 2 6 0 -2.516523 1.804241 -1.216262 3 6 0 -2.571437 -0.907485 -1.158591 4 6 0 -2.147412 -0.235578 -0.017680 5 1 0 -1.663284 1.722032 0.782893 6 1 0 -1.687019 -0.784261 0.818398 7 6 0 -0.914363 1.174225 -2.421603 8 1 0 -1.275163 1.828390 -3.222100 9 6 0 -0.898551 -0.234144 -2.456465 10 1 0 -1.302436 -0.872217 -3.243012 11 1 0 -2.401713 -1.990710 -1.258714 12 1 0 -2.382744 2.895825 -1.306468 13 6 0 -3.615129 -0.313090 -2.036600 14 1 0 -3.511581 -0.707861 -3.082402 15 1 0 -4.615431 -0.669398 -1.660650 16 6 0 -3.600783 1.209780 -2.052937 17 1 0 -3.515892 1.578431 -3.109640 18 1 0 -4.583239 1.592257 -1.658836 19 8 0 0.905741 0.454669 -1.100379 20 6 0 0.249870 -0.679423 -1.624684 21 8 0 0.728418 -1.761195 -1.323098 22 6 0 0.238551 1.598462 -1.572935 23 8 0 0.700958 2.675466 -1.232390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397308 0.000000 3 C 2.390363 2.712894 0.000000 4 C 1.393786 2.394515 1.390300 0.000000 5 H 1.100553 2.175178 3.392412 2.169685 0.000000 6 H 2.168670 3.395330 2.169301 1.100927 2.506657 7 C 2.673042 2.101591 2.945269 3.047425 3.336131 8 H 3.361952 2.359013 3.663797 3.910127 4.025161 9 C 3.047713 2.882872 2.221804 2.739951 3.860684 10 H 3.881013 3.570034 2.440577 3.394416 4.802941 11 H 3.387334 3.796924 1.101003 2.164561 4.300917 12 H 2.165498 1.103445 3.810858 3.394413 2.502167 13 C 2.891745 2.522494 1.487782 2.497246 3.987601 14 H 3.827797 3.283789 2.150527 3.387703 4.925554 15 H 3.486175 3.274414 2.118174 2.996443 4.517191 16 C 2.494821 1.492993 2.518376 2.888533 3.472497 17 H 3.395037 2.152813 3.298236 3.837132 4.313304 18 H 2.972893 2.124176 3.247507 3.459427 3.808545 19 O 3.289682 3.680580 3.734919 3.312163 3.428238 20 C 3.397187 3.740097 2.868628 2.920004 3.901740 21 O 4.280898 4.822177 3.412467 3.507424 4.721050 22 C 2.853806 2.785677 3.787807 3.387527 3.030210 23 O 3.424524 3.333389 4.852994 4.250048 3.249622 6 7 8 9 10 6 H 0.000000 7 C 3.863971 0.000000 8 H 4.829203 1.094945 0.000000 9 C 3.413069 1.408889 2.232057 0.000000 10 H 4.080526 2.239026 2.700826 1.090374 0.000000 11 H 2.506133 3.685286 4.439541 2.603772 2.529204 12 H 4.306056 2.522613 2.456786 3.649935 4.372117 13 C 3.477157 3.107164 3.386265 2.749966 2.667695 14 H 4.307099 3.274820 3.384324 2.728393 2.221064 15 H 3.838551 4.204272 4.453590 3.825960 3.677083 16 C 3.985381 2.711832 2.675468 3.090277 3.321654 17 H 4.935238 2.721163 2.257431 3.250006 3.304973 18 H 4.491394 3.770573 3.666459 4.189139 4.398513 19 O 3.455295 2.361392 3.338435 2.359852 3.350753 20 C 3.119485 2.329491 3.341645 1.486272 2.250735 21 O 3.372647 3.538663 4.528318 2.502686 2.932699 22 C 3.886344 1.493125 2.250320 2.330680 3.356791 23 O 4.677380 2.505436 2.929425 3.538731 4.543373 11 12 13 14 15 11 H 0.000000 12 H 4.886805 0.000000 13 C 2.211762 3.514115 0.000000 14 H 2.490652 4.173101 1.122617 0.000000 15 H 2.609208 4.221511 1.126454 1.800374 0.000000 16 C 3.508802 2.209884 1.523025 2.178325 2.171338 17 H 4.172060 2.504193 2.176951 2.286458 2.891590 18 H 4.213883 2.581789 2.170321 2.909560 2.261885 19 O 4.116333 4.100713 4.680195 4.979219 5.662224 20 C 2.980654 4.451327 3.904112 4.034137 4.865445 21 O 3.139195 5.600664 4.633842 4.709804 5.464677 22 C 4.466753 2.936893 4.326646 4.654149 5.358360 23 O 5.603611 3.092452 5.311010 5.710948 6.295675 16 17 18 19 20 16 C 0.000000 17 H 1.122377 0.000000 18 H 1.125534 1.801182 0.000000 19 O 4.667582 4.985058 5.633373 0.000000 20 C 4.310455 4.635079 5.340473 1.411108 0.000000 21 O 5.301070 5.688497 6.290634 2.234077 1.220735 22 C 3.888696 4.056809 4.822559 1.405957 2.278501 23 O 4.618064 4.744404 5.410909 2.234122 3.407734 21 22 23 21 O 0.000000 22 C 3.404362 0.000000 23 O 4.437673 1.220544 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 0.828419 -0.724753 1.413297 2 6 0 1.266572 -1.358271 0.247474 3 6 0 1.335771 1.352023 0.343983 4 6 0 0.855615 0.668139 1.455148 5 1 0 0.322989 -1.296429 2.206357 6 1 0 0.360773 1.208960 2.276540 7 6 0 -0.274586 -0.701500 -1.021449 8 1 0 0.118476 -1.347573 -1.813280 9 6 0 -0.279956 0.707281 -1.038098 10 1 0 0.163602 1.352825 -1.796679 11 1 0 1.177612 2.437609 0.250733 12 1 0 1.130237 -2.447633 0.136594 13 6 0 2.414924 0.762035 -0.493178 14 1 0 2.361971 1.171193 -1.537235 15 1 0 3.399126 1.106496 -0.067042 16 6 0 2.391802 -0.760354 -0.530590 17 1 0 2.353202 -1.114521 -1.594924 18 1 0 3.352714 -1.154714 -0.097054 19 8 0 -2.148881 0.013160 0.224526 20 6 0 -1.462539 1.149496 -0.253911 21 8 0 -1.947640 2.230483 0.039920 22 6 0 -1.467880 -1.128896 -0.232269 23 8 0 -1.952173 -2.207070 0.072248 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587682 0.8588333 0.6516813 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 468.7465003781 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.004980 0.001363 0.004902 Ang= -0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510913970730E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 -0.000034729 0.002904547 0.000141374 2 6 -0.002784919 0.000339453 0.001859682 3 6 0.003658236 0.000176795 -0.003389604 4 6 0.000753023 -0.002550497 0.000895019 5 1 -0.000011797 0.000164362 0.000077456 6 1 -0.000172660 -0.000053296 0.000147013 7 6 0.000359836 0.001488662 -0.001632110 8 1 0.000384771 -0.000292633 -0.000358247 9 6 -0.001940701 -0.000832970 0.004350154 10 1 -0.000180357 -0.000231997 -0.000374944 11 1 -0.000493556 -0.000684294 0.000195752 12 1 0.000751783 -0.000302320 -0.000470683 13 6 -0.000647833 0.000256598 -0.000245866 14 1 0.000020172 -0.000084279 0.000037694 15 1 -0.000015419 0.000142290 -0.000032791 16 6 0.000584702 -0.000017293 -0.000488527 17 1 0.000018344 0.000077725 -0.000006073 18 1 0.000001348 0.000032940 0.000169558 19 8 0.000276374 -0.000563970 -0.000019376 20 6 -0.000408118 -0.000354403 -0.000425701 21 8 -0.000199716 0.000012729 0.000033384 22 6 0.000167368 0.000154087 -0.000545386 23 8 -0.000086152 0.000217764 0.000082223 ------------------------------------------------------------------- Cartesian Forces: Max 0.004350154 RMS 0.001114953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003009649 RMS 0.000444259 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 --- -0.05845 0.00195 0.00345 0.00897 0.00966 Eigenvalues --- 0.01119 0.01339 0.01374 0.01883 0.02197 Eigenvalues --- 0.02234 0.02647 0.02842 0.03267 0.03580 Eigenvalues --- 0.03666 0.03716 0.04145 0.04199 0.04379 Eigenvalues --- 0.04538 0.04581 0.04928 0.05276 0.06114 Eigenvalues --- 0.06448 0.07318 0.07547 0.07979 0.08103 Eigenvalues --- 0.08746 0.09593 0.09843 0.10191 0.12274 Eigenvalues --- 0.13519 0.15650 0.16924 0.18047 0.28009 Eigenvalues --- 0.31611 0.32339 0.32442 0.33173 0.36529 Eigenvalues --- 0.37722 0.39545 0.39837 0.40369 0.41018 Eigenvalues --- 0.41615 0.41872 0.42498 0.43534 0.44343 Eigenvalues --- 0.45310 0.49103 0.49619 0.54870 0.61047 Eigenvalues --- 0.72950 1.19467 1.20697 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56941 0.54922 0.14314 -0.13482 -0.13204 D34 D3 D64 D33 D20 1 0.13110 -0.12458 -0.12348 0.12245 0.11799 RFO step: Lambda0=1.900249639D-05 Lambda=-7.63041632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01714145 RMS(Int)= 0.00023289 Iteration 2 RMS(Cart)= 0.00024504 RMS(Int)= 0.00013512 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64053 0.00011 0.00000 -0.00754 -0.00754 2.63299 R2 2.63387 0.00277 0.00000 0.00821 0.00816 2.64204 R3 2.07974 0.00014 0.00000 0.00016 0.00016 2.07990 R4 3.97143 0.00111 0.00000 0.10815 0.10811 4.07954 R5 2.08521 -0.00017 0.00000 -0.00173 -0.00173 2.08348 R6 2.82135 -0.00019 0.00000 -0.00474 -0.00466 2.81668 R7 2.62729 0.00103 0.00000 0.00470 0.00466 2.63194 R8 4.19860 -0.00301 0.00000 -0.10084 -0.10085 4.09775 R9 2.08059 0.00058 0.00000 0.00271 0.00271 2.08330 R10 2.81150 0.00081 0.00000 0.00483 0.00484 2.81634 R11 2.08045 0.00007 0.00000 -0.00046 -0.00046 2.07999 R12 2.06915 -0.00004 0.00000 -0.00347 -0.00347 2.06568 R13 2.66242 0.00093 0.00000 -0.00096 -0.00096 2.66146 R14 2.82160 -0.00008 0.00000 -0.00611 -0.00610 2.81550 R15 2.06051 0.00047 0.00000 0.00454 0.00454 2.06505 R16 2.80865 -0.00068 0.00000 0.00547 0.00551 2.81416 R17 2.12144 0.00000 0.00000 -0.00024 -0.00024 2.12119 R18 2.12869 -0.00004 0.00000 -0.00061 -0.00061 2.12808 R19 2.87810 0.00025 0.00000 -0.00044 -0.00032 2.87778 R20 2.12099 0.00003 0.00000 0.00008 0.00008 2.12106 R21 2.12695 0.00007 0.00000 0.00109 0.00109 2.12804 R22 2.66661 0.00014 0.00000 -0.00380 -0.00385 2.66276 R23 2.65687 0.00077 0.00000 0.00514 0.00506 2.66194 R24 2.30685 -0.00008 0.00000 -0.00022 -0.00022 2.30664 R25 2.30649 0.00018 0.00000 0.00010 0.00010 2.30659 A1 2.06239 -0.00025 0.00000 0.00004 0.00023 2.06262 A2 2.10566 0.00006 0.00000 0.00212 0.00202 2.10768 A3 2.10184 0.00017 0.00000 -0.00182 -0.00192 2.09992 A4 1.70331 0.00007 0.00000 -0.01420 -0.01401 1.68930 A5 2.08598 -0.00023 0.00000 0.00809 0.00746 2.09344 A6 2.08239 0.00040 0.00000 0.01065 0.01011 2.09250 A7 1.72870 0.00007 0.00000 -0.01733 -0.01721 1.71149 A8 1.68391 -0.00063 0.00000 -0.02515 -0.02512 1.65879 A9 2.02208 0.00005 0.00000 0.00685 0.00618 2.02827 A10 1.67425 0.00035 0.00000 0.01314 0.01328 1.68753 A11 2.09797 0.00000 0.00000 -0.00319 -0.00354 2.09442 A12 2.10036 -0.00014 0.00000 -0.00587 -0.00628 2.09409 A13 1.70013 0.00014 0.00000 0.00942 0.00948 1.70961 A14 1.63322 -0.00023 0.00000 0.01944 0.01943 1.65264 A15 2.03481 0.00005 0.00000 -0.00507 -0.00534 2.02947 A16 2.06499 -0.00043 0.00000 -0.00197 -0.00182 2.06317 A17 2.09967 0.00027 0.00000 0.00017 0.00009 2.09976 A18 2.10585 0.00018 0.00000 0.00182 0.00175 2.10760 A19 1.55979 0.00045 0.00000 -0.01126 -0.01108 1.54871 A20 1.89908 -0.00062 0.00000 -0.02005 -0.02020 1.87888 A21 1.74923 0.00032 0.00000 -0.00398 -0.00396 1.74527 A22 2.19300 -0.00004 0.00000 0.00877 0.00830 2.20130 A23 2.09465 0.00012 0.00000 0.00811 0.00786 2.10251 A24 1.86442 -0.00016 0.00000 0.00271 0.00270 1.86711 A25 1.85464 0.00098 0.00000 0.02143 0.02129 1.87592 A26 1.53593 -0.00054 0.00000 0.00739 0.00759 1.54352 A27 1.73562 -0.00019 0.00000 0.00867 0.00867 1.74429 A28 2.21263 -0.00030 0.00000 -0.00869 -0.00912 2.20350 A29 1.86953 0.00026 0.00000 -0.00181 -0.00190 1.86763 A30 2.11133 -0.00007 0.00000 -0.00649 -0.00678 2.10455 A31 1.92258 -0.00025 0.00000 -0.00146 -0.00145 1.92112 A32 1.87509 0.00016 0.00000 0.00089 0.00087 1.87595 A33 1.98144 0.00020 0.00000 0.00073 0.00075 1.98219 A34 1.85624 0.00003 0.00000 0.00105 0.00105 1.85730 A35 1.91852 0.00005 0.00000 0.00043 0.00042 1.91893 A36 1.90522 -0.00019 0.00000 -0.00161 -0.00160 1.90361 A37 1.98117 0.00029 0.00000 0.00063 0.00072 1.98189 A38 1.91974 0.00001 0.00000 0.00164 0.00159 1.92133 A39 1.87799 -0.00029 0.00000 -0.00280 -0.00281 1.87518 A40 1.91690 -0.00019 0.00000 0.00187 0.00184 1.91874 A41 1.90478 0.00010 0.00000 -0.00087 -0.00090 1.90388 A42 1.85883 0.00008 0.00000 -0.00069 -0.00067 1.85815 A43 1.88429 0.00017 0.00000 0.00005 -0.00001 1.88428 A44 1.90318 -0.00005 0.00000 -0.00037 -0.00031 1.90287 A45 2.35556 -0.00011 0.00000 -0.00331 -0.00335 2.35221 A46 2.02439 0.00016 0.00000 0.00371 0.00367 2.02806 A47 1.90320 -0.00023 0.00000 -0.00039 -0.00037 1.90283 A48 2.34876 -0.00002 0.00000 0.00285 0.00284 2.35160 A49 2.03119 0.00025 0.00000 -0.00245 -0.00246 2.02873 D1 -1.16838 0.00049 0.00000 0.01619 0.01630 -1.15208 D2 -2.99989 0.00042 0.00000 0.04321 0.04332 -2.95656 D3 0.60932 -0.00011 0.00000 -0.01918 -0.01924 0.59008 D4 1.79944 0.00041 0.00000 0.01822 0.01829 1.81774 D5 -0.03206 0.00034 0.00000 0.04524 0.04531 0.01325 D6 -2.70604 -0.00019 0.00000 -0.01715 -0.01725 -2.72329 D7 -0.01688 0.00007 0.00000 0.01537 0.01534 -0.00154 D8 2.95543 0.00022 0.00000 0.01569 0.01565 2.97108 D9 -2.98509 0.00016 0.00000 0.01293 0.01296 -2.97214 D10 -0.01278 0.00031 0.00000 0.01326 0.01326 0.00048 D11 -3.02907 0.00014 0.00000 -0.01701 -0.01681 -3.04589 D12 1.02473 0.00015 0.00000 -0.01677 -0.01657 1.00816 D13 -0.92735 0.00039 0.00000 -0.01139 -0.01133 -0.93868 D14 -0.90611 -0.00006 0.00000 -0.01680 -0.01677 -0.92287 D15 -3.13549 -0.00005 0.00000 -0.01656 -0.01652 3.13118 D16 1.19562 0.00019 0.00000 -0.01118 -0.01128 1.18434 D17 1.14555 -0.00014 0.00000 -0.01938 -0.01928 1.12627 D18 -1.08383 -0.00014 0.00000 -0.01913 -0.01903 -1.10286 D19 -3.03590 0.00010 0.00000 -0.01375 -0.01380 -3.04970 D20 -0.59033 0.00004 0.00000 0.02413 0.02422 -0.56611 D21 -2.74585 0.00007 0.00000 0.01998 0.02006 -2.72579 D22 1.51922 0.00014 0.00000 0.02149 0.02158 1.54080 D23 1.19847 -0.00017 0.00000 -0.00504 -0.00505 1.19341 D24 -0.95705 -0.00014 0.00000 -0.00919 -0.00921 -0.96627 D25 -2.97516 -0.00007 0.00000 -0.00768 -0.00769 -2.98285 D26 3.00229 -0.00040 0.00000 -0.03632 -0.03637 2.96592 D27 0.84677 -0.00037 0.00000 -0.04047 -0.04053 0.80624 D28 -1.17134 -0.00030 0.00000 -0.03896 -0.03900 -1.21035 D29 1.13221 0.00005 0.00000 0.01645 0.01636 1.14857 D30 -1.83948 -0.00010 0.00000 0.01630 0.01622 -1.82326 D31 2.91507 0.00043 0.00000 0.03495 0.03492 2.94999 D32 -0.05662 0.00027 0.00000 0.03479 0.03478 -0.02184 D33 -0.57243 0.00013 0.00000 -0.01322 -0.01321 -0.58564 D34 2.73907 -0.00002 0.00000 -0.01338 -0.01335 2.72572 D35 -0.98374 -0.00026 0.00000 -0.01705 -0.01726 -1.00100 D36 3.06776 0.00007 0.00000 -0.01431 -0.01446 3.05330 D37 0.95458 0.00024 0.00000 -0.00952 -0.00951 0.94507 D38 -3.10556 -0.00036 0.00000 -0.01852 -0.01863 -3.12419 D39 0.94594 -0.00004 0.00000 -0.01578 -0.01583 0.93011 D40 -1.16724 0.00014 0.00000 -0.01098 -0.01088 -1.17812 D41 1.12848 -0.00039 0.00000 -0.01814 -0.01830 1.11018 D42 -1.10321 -0.00007 0.00000 -0.01540 -0.01549 -1.11870 D43 3.06680 0.00011 0.00000 -0.01060 -0.01055 3.05625 D44 2.69933 0.00018 0.00000 0.01940 0.01938 2.71871 D45 -1.56893 0.00018 0.00000 0.02038 0.02035 -1.54858 D46 0.53932 0.00017 0.00000 0.01943 0.01941 0.55873 D47 0.97141 -0.00006 0.00000 -0.00675 -0.00676 0.96466 D48 2.98633 -0.00007 0.00000 -0.00578 -0.00579 2.98055 D49 -1.18860 -0.00007 0.00000 -0.00673 -0.00673 -1.19533 D50 -0.77609 -0.00011 0.00000 -0.02671 -0.02666 -0.80275 D51 1.23883 -0.00011 0.00000 -0.02574 -0.02569 1.21314 D52 -2.93610 -0.00012 0.00000 -0.02668 -0.02664 -2.96274 D53 -0.02297 0.00014 0.00000 0.01905 0.01905 -0.00392 D54 1.72138 0.00010 0.00000 0.04245 0.04225 1.76363 D55 -1.86578 -0.00014 0.00000 0.00147 0.00143 -1.86435 D56 -1.82584 0.00007 0.00000 0.04592 0.04612 -1.77972 D57 -0.08148 0.00003 0.00000 0.06932 0.06932 -0.01217 D58 2.61454 -0.00022 0.00000 0.02835 0.02850 2.64304 D59 1.85133 0.00017 0.00000 0.00725 0.00729 1.85862 D60 -2.68750 0.00013 0.00000 0.03065 0.03048 -2.65701 D61 0.00853 -0.00011 0.00000 -0.01032 -0.01033 -0.00181 D62 1.96230 -0.00053 0.00000 -0.01075 -0.01085 1.95145 D63 -1.19039 -0.00041 0.00000 -0.00924 -0.00932 -1.19971 D64 -2.65869 0.00022 0.00000 -0.02449 -0.02451 -2.68319 D65 0.47181 0.00034 0.00000 -0.02298 -0.02298 0.44883 D66 -0.01652 0.00007 0.00000 0.01194 0.01196 -0.00456 D67 3.11397 0.00019 0.00000 0.01345 0.01349 3.12747 D68 -1.92446 -0.00094 0.00000 -0.02056 -0.02048 -1.94494 D69 1.22944 -0.00075 0.00000 -0.02276 -0.02269 1.20675 D70 0.00206 0.00013 0.00000 0.00558 0.00555 0.00761 D71 -3.12723 0.00032 0.00000 0.00337 0.00334 -3.12389 D72 2.72929 -0.00017 0.00000 -0.03329 -0.03330 2.69599 D73 -0.40000 0.00001 0.00000 -0.03550 -0.03551 -0.43551 D74 0.02977 -0.00027 0.00000 -0.02551 -0.02547 0.00429 D75 2.18684 -0.00019 0.00000 -0.02148 -0.02146 2.16538 D76 -2.06465 -0.00015 0.00000 -0.02175 -0.02174 -2.08639 D77 -2.13245 -0.00012 0.00000 -0.02445 -0.02443 -2.15689 D78 0.02462 -0.00004 0.00000 -0.02043 -0.02042 0.00420 D79 2.05632 0.00000 0.00000 -0.02070 -0.02070 2.03561 D80 2.12097 -0.00007 0.00000 -0.02503 -0.02501 2.09596 D81 -2.00514 0.00000 0.00000 -0.02101 -0.02099 -2.02614 D82 0.02656 0.00004 0.00000 -0.02128 -0.02128 0.00528 D83 -0.01247 -0.00009 0.00000 0.00199 0.00201 -0.01046 D84 3.11944 -0.00024 0.00000 0.00367 0.00371 3.12315 D85 0.01779 0.00002 0.00000 -0.00844 -0.00846 0.00933 D86 -3.11498 -0.00008 0.00000 -0.00967 -0.00971 -3.12469 Item Value Threshold Converged? Maximum Force 0.003010 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.071302 0.001800 NO RMS Displacement 0.017156 0.001200 NO Predicted change in Energy=-3.983748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138537 1.159305 -0.028445 2 6 0 -2.544052 1.815058 -1.188996 3 6 0 -2.547810 -0.899392 -1.181589 4 6 0 -2.139702 -0.238796 -0.025365 5 1 0 -1.675945 1.716328 0.800493 6 1 0 -1.678368 -0.792798 0.806355 7 6 0 -0.906728 1.163190 -2.435858 8 1 0 -1.287080 1.809306 -3.231316 9 6 0 -0.906644 -0.245190 -2.438854 10 1 0 -1.295839 -0.889722 -3.230856 11 1 0 -2.391404 -1.986244 -1.279855 12 1 0 -2.391051 2.902346 -1.288836 13 6 0 -3.607162 -0.304479 -2.044709 14 1 0 -3.509216 -0.688590 -3.094873 15 1 0 -4.600745 -0.672035 -1.662783 16 6 0 -3.607275 1.218376 -2.046430 17 1 0 -3.513799 1.599904 -3.097869 18 1 0 -4.598777 1.586926 -1.660139 19 8 0 0.911875 0.455948 -1.107419 20 6 0 0.246629 -0.682475 -1.604334 21 8 0 0.716202 -1.763087 -1.285445 22 6 0 0.245712 1.596525 -1.596874 23 8 0 0.712653 2.675904 -1.270122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393318 0.000000 3 C 2.394886 2.714463 0.000000 4 C 1.398105 2.394964 1.392765 0.000000 5 H 1.100638 2.172884 3.395701 2.172469 0.000000 6 H 2.172407 3.395843 2.172375 1.100684 2.509134 7 C 2.704257 2.158802 2.919004 3.048978 3.372184 8 H 3.377257 2.398141 3.623240 3.898694 4.051586 9 C 3.049630 2.913395 2.168438 2.710241 3.864291 10 H 3.894110 3.611518 2.401461 3.378015 4.815366 11 H 3.394768 3.805451 1.102437 2.165797 4.306828 12 H 2.165765 1.102529 3.806479 3.395041 2.506654 13 C 2.892204 2.520890 1.490344 2.497100 3.988538 14 H 3.833596 3.291225 2.151602 3.391130 4.931368 15 H 3.476684 3.261915 2.120797 2.987569 4.508488 16 C 2.496587 1.490525 2.520983 2.891682 3.476056 17 H 3.392173 2.151858 3.294198 3.835263 4.311437 18 H 2.982962 2.120357 3.258412 3.471714 3.822879 19 O 3.311180 3.714468 3.716432 3.311440 3.453331 20 C 3.400676 3.768034 2.834546 2.895612 3.903042 21 O 4.274338 4.841662 3.377948 3.473824 4.709547 22 C 2.887175 2.827880 3.769062 3.395327 3.074815 23 O 3.459930 3.369535 4.839545 4.263898 3.303579 6 7 8 9 10 6 H 0.000000 7 C 3.864358 0.000000 8 H 4.819423 1.093109 0.000000 9 C 3.380357 1.408383 2.234655 0.000000 10 H 4.056451 2.235594 2.699043 1.092777 0.000000 11 H 2.506991 3.668725 4.408394 2.564968 2.491792 12 H 4.307184 2.558033 2.487311 3.665104 4.398944 13 C 3.476675 3.098289 3.355429 2.729774 2.663018 14 H 4.310736 3.261339 3.346041 2.720358 2.226652 15 H 3.827729 4.196600 4.426932 3.798798 3.664511 16 C 3.987968 2.729039 2.671415 3.096680 3.345097 17 H 4.933234 2.725031 2.240521 3.261277 3.336955 18 H 4.502829 3.796382 3.672245 4.194627 4.417050 19 O 3.454165 2.360564 3.343340 2.360365 3.345716 20 C 3.086941 2.329838 3.347881 1.489188 2.251163 21 O 3.324313 3.538425 4.534484 2.503596 2.931843 22 C 3.896981 1.489897 2.250806 2.329972 3.350777 23 O 4.696874 2.503924 2.931929 3.538480 4.537864 11 12 13 14 15 11 H 0.000000 12 H 4.888598 0.000000 13 C 2.211652 3.511979 0.000000 14 H 2.495536 4.172155 1.122487 0.000000 15 H 2.599032 4.218860 1.126131 1.800719 0.000000 16 C 3.512203 2.211086 1.522856 2.178386 2.169751 17 H 4.174374 2.495900 2.178195 2.288501 2.898729 18 H 4.217186 2.596584 2.169932 2.902340 2.258963 19 O 4.111652 4.114255 4.677442 4.980561 5.654180 20 C 2.960459 4.461820 3.897245 4.040806 4.847737 21 O 3.115613 5.605470 4.625527 4.720459 5.440837 22 C 4.459946 2.958475 4.319608 4.643839 5.351528 23 O 5.600972 3.112010 5.305042 5.698571 6.292461 16 17 18 19 20 16 C 0.000000 17 H 1.122419 0.000000 18 H 1.126111 1.801225 0.000000 19 O 4.678222 4.985691 5.652601 0.000000 20 C 4.319868 4.645505 5.350818 1.409072 0.000000 21 O 5.306663 5.699781 6.293805 2.234747 1.220619 22 C 3.897513 4.048076 4.844912 1.408636 2.279013 23 O 4.624805 4.728777 5.435924 2.234808 3.406991 21 22 23 21 O 0.000000 22 C 3.406662 0.000000 23 O 4.439019 1.220597 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 0.845233 -0.704938 1.432262 2 6 0 1.303079 -1.356995 0.289225 3 6 0 1.304094 1.357424 0.304614 4 6 0 0.845018 0.693148 1.439420 5 1 0 0.346345 -1.264727 2.237962 6 1 0 0.346279 1.244372 2.251156 7 6 0 -0.277129 -0.702729 -1.028085 8 1 0 0.139162 -1.346234 -1.807502 9 6 0 -0.278327 0.705653 -1.027024 10 1 0 0.145500 1.352788 -1.798872 11 1 0 1.151299 2.444440 0.202550 12 1 0 1.155683 -2.444102 0.179477 13 6 0 2.401694 0.765833 -0.511730 14 1 0 2.350705 1.152933 -1.564123 15 1 0 3.376781 1.133024 -0.084474 16 6 0 2.403234 -0.757010 -0.517831 17 1 0 2.357447 -1.135538 -1.573503 18 1 0 3.376699 -1.125936 -0.088429 19 8 0 -2.154226 -0.000741 0.219304 20 6 0 -1.468328 1.139629 -0.243926 21 8 0 -1.952717 2.218951 0.056647 22 6 0 -1.465728 -1.139382 -0.242999 23 8 0 -1.945925 -2.220062 0.059324 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577306 0.8580414 0.6509456 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 468.6091819384 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002665 -0.000241 -0.003147 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515001803220E-01 A.U. after 14 cycles NFock= 13 Conv=0.77D-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 0.000020079 -0.000525199 -0.000424503 2 6 -0.000317426 0.000164745 0.000757365 3 6 0.000076580 0.000045977 0.000332600 4 6 -0.000084892 0.000441226 -0.000292184 5 1 -0.000061439 -0.000014128 -0.000030252 6 1 -0.000027800 0.000035684 -0.000056376 7 6 0.000433331 -0.000355301 -0.000231480 8 1 -0.000127740 -0.000025087 0.000132191 9 6 0.000263647 0.000348985 0.000196965 10 1 0.000095060 0.000043433 -0.000010810 11 1 -0.000057788 0.000082545 0.000037463 12 1 0.000076487 -0.000076915 -0.000014534 13 6 -0.000006632 -0.000077325 -0.000050022 14 1 -0.000017636 0.000003583 0.000001657 15 1 0.000024621 -0.000025773 0.000042705 16 6 0.000134490 -0.000017468 -0.000092118 17 1 0.000014950 0.000010866 0.000007484 18 1 -0.000003040 0.000003880 -0.000027121 19 8 0.000029217 -0.000028059 -0.000043083 20 6 -0.000236118 -0.000148907 -0.000009346 21 8 -0.000057622 0.000084879 -0.000036422 22 6 -0.000150131 0.000100578 -0.000141147 23 8 -0.000020199 -0.000072218 -0.000049031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757365 RMS 0.000187839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482184 RMS 0.000079987 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05918 0.00192 0.00342 0.00903 0.00966 Eigenvalues --- 0.01117 0.01330 0.01391 0.01890 0.02204 Eigenvalues --- 0.02236 0.02647 0.02842 0.03268 0.03589 Eigenvalues --- 0.03680 0.03716 0.04145 0.04200 0.04389 Eigenvalues --- 0.04538 0.04587 0.04930 0.05277 0.06125 Eigenvalues --- 0.06444 0.07317 0.07546 0.07979 0.08104 Eigenvalues --- 0.08749 0.09599 0.09849 0.10193 0.12276 Eigenvalues --- 0.13518 0.15652 0.16920 0.18051 0.28016 Eigenvalues --- 0.31615 0.32339 0.32442 0.33174 0.36533 Eigenvalues --- 0.37732 0.39550 0.39839 0.40371 0.41019 Eigenvalues --- 0.41615 0.41872 0.42499 0.43535 0.44349 Eigenvalues --- 0.45315 0.49107 0.49620 0.54870 0.61067 Eigenvalues --- 0.72961 1.19467 1.20697 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.57474 0.54117 0.14561 -0.13725 -0.13277 D34 D64 D3 D20 D33 1 0.13200 -0.12733 -0.12682 0.12152 0.12108 RFO step: Lambda0=1.594487838D-06 Lambda=-1.24578688D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412196 RMS(Int)= 0.00000883 Iteration 2 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00036 0.00000 -0.00066 -0.00066 2.63232 R2 2.64204 -0.00048 0.00000 -0.00233 -0.00234 2.63970 R3 2.07990 -0.00006 0.00000 0.00000 0.00000 2.07990 R4 4.07954 0.00024 0.00000 0.00612 0.00612 4.08566 R5 2.08348 -0.00006 0.00000 -0.00029 -0.00029 2.08319 R6 2.81668 -0.00003 0.00000 0.00019 0.00019 2.81687 R7 2.63194 -0.00033 0.00000 0.00047 0.00047 2.63241 R8 4.09775 0.00007 0.00000 -0.01219 -0.01220 4.08556 R9 2.08330 -0.00009 0.00000 -0.00013 -0.00013 2.08317 R10 2.81634 -0.00007 0.00000 0.00052 0.00052 2.81686 R11 2.07999 -0.00007 0.00000 -0.00012 -0.00012 2.07987 R12 2.06568 -0.00007 0.00000 -0.00028 -0.00028 2.06540 R13 2.66146 -0.00028 0.00000 -0.00016 -0.00016 2.66129 R14 2.81550 -0.00021 0.00000 -0.00118 -0.00118 2.81432 R15 2.06505 -0.00005 0.00000 0.00036 0.00036 2.06541 R16 2.81416 -0.00024 0.00000 0.00034 0.00034 2.81450 R17 2.12119 0.00000 0.00000 -0.00013 -0.00013 2.12106 R18 2.12808 0.00000 0.00000 -0.00004 -0.00004 2.12804 R19 2.87778 -0.00004 0.00000 0.00039 0.00040 2.87818 R20 2.12106 0.00000 0.00000 0.00001 0.00001 2.12107 R21 2.12804 -0.00001 0.00000 -0.00008 -0.00008 2.12796 R22 2.66276 -0.00004 0.00000 -0.00017 -0.00017 2.66259 R23 2.66194 0.00001 0.00000 0.00060 0.00060 2.66253 R24 2.30664 -0.00011 0.00000 -0.00015 -0.00015 2.30649 R25 2.30659 -0.00008 0.00000 -0.00007 -0.00007 2.30652 A1 2.06262 0.00010 0.00000 0.00079 0.00079 2.06341 A2 2.10768 -0.00006 0.00000 -0.00072 -0.00073 2.10695 A3 2.09992 -0.00004 0.00000 0.00027 0.00026 2.10019 A4 1.68930 -0.00006 0.00000 0.00008 0.00008 1.68938 A5 2.09344 0.00006 0.00000 0.00040 0.00040 2.09384 A6 2.09250 -0.00002 0.00000 0.00032 0.00032 2.09281 A7 1.71149 -0.00001 0.00000 -0.00032 -0.00031 1.71118 A8 1.65879 -0.00001 0.00000 -0.00398 -0.00398 1.65481 A9 2.02827 -0.00001 0.00000 0.00091 0.00091 2.02917 A10 1.68753 -0.00004 0.00000 0.00124 0.00125 1.68877 A11 2.09442 0.00005 0.00000 -0.00057 -0.00057 2.09385 A12 2.09409 -0.00001 0.00000 -0.00129 -0.00130 2.09279 A13 1.70961 -0.00001 0.00000 0.00186 0.00187 1.71148 A14 1.65264 0.00005 0.00000 0.00289 0.00289 1.65553 A15 2.02947 -0.00005 0.00000 -0.00043 -0.00043 2.02904 A16 2.06317 0.00009 0.00000 0.00011 0.00012 2.06329 A17 2.09976 -0.00004 0.00000 0.00041 0.00041 2.10017 A18 2.10760 -0.00005 0.00000 -0.00052 -0.00052 2.10708 A19 1.54871 -0.00001 0.00000 -0.00274 -0.00273 1.54598 A20 1.87888 -0.00004 0.00000 -0.00102 -0.00103 1.87785 A21 1.74527 0.00000 0.00000 0.00052 0.00052 1.74580 A22 2.20130 0.00004 0.00000 0.00045 0.00045 2.20175 A23 2.10251 -0.00003 0.00000 0.00085 0.00085 2.10336 A24 1.86711 0.00001 0.00000 0.00047 0.00047 1.86759 A25 1.87592 -0.00001 0.00000 0.00147 0.00147 1.87739 A26 1.54352 0.00002 0.00000 0.00321 0.00322 1.54674 A27 1.74429 -0.00005 0.00000 0.00260 0.00261 1.74689 A28 2.20350 0.00000 0.00000 -0.00172 -0.00173 2.20177 A29 1.86763 0.00009 0.00000 -0.00012 -0.00012 1.86751 A30 2.10455 -0.00007 0.00000 -0.00183 -0.00185 2.10271 A31 1.92112 0.00002 0.00000 0.00029 0.00029 1.92141 A32 1.87595 0.00000 0.00000 -0.00066 -0.00066 1.87529 A33 1.98219 -0.00007 0.00000 -0.00019 -0.00019 1.98200 A34 1.85730 -0.00001 0.00000 0.00044 0.00044 1.85773 A35 1.91893 0.00005 0.00000 -0.00012 -0.00012 1.91882 A36 1.90361 0.00001 0.00000 0.00027 0.00027 1.90389 A37 1.98189 -0.00004 0.00000 -0.00019 -0.00020 1.98170 A38 1.92133 0.00002 0.00000 -0.00027 -0.00027 1.92106 A39 1.87518 0.00000 0.00000 0.00043 0.00043 1.87562 A40 1.91874 0.00004 0.00000 0.00012 0.00012 1.91886 A41 1.90388 -0.00001 0.00000 0.00004 0.00004 1.90391 A42 1.85815 -0.00001 0.00000 -0.00011 -0.00011 1.85804 A43 1.88428 -0.00007 0.00000 0.00012 0.00012 1.88440 A44 1.90287 -0.00003 0.00000 -0.00028 -0.00027 1.90260 A45 2.35221 -0.00001 0.00000 -0.00010 -0.00010 2.35211 A46 2.02806 0.00004 0.00000 0.00037 0.00037 2.02844 A47 1.90283 -0.00001 0.00000 -0.00018 -0.00018 1.90264 A48 2.35160 0.00000 0.00000 0.00048 0.00048 2.35208 A49 2.02873 0.00001 0.00000 -0.00030 -0.00030 2.02842 D1 -1.15208 -0.00001 0.00000 0.00287 0.00287 -1.14920 D2 -2.95656 0.00002 0.00000 0.00309 0.00310 -2.95347 D3 0.59008 -0.00005 0.00000 -0.00169 -0.00169 0.58839 D4 1.81774 0.00002 0.00000 0.00505 0.00505 1.82278 D5 0.01325 0.00006 0.00000 0.00527 0.00527 0.01852 D6 -2.72329 -0.00002 0.00000 0.00049 0.00049 -2.72281 D7 -0.00154 0.00001 0.00000 0.00171 0.00171 0.00018 D8 2.97108 0.00003 0.00000 0.00172 0.00172 2.97280 D9 -2.97214 -0.00002 0.00000 -0.00035 -0.00035 -2.97249 D10 0.00048 0.00000 0.00000 -0.00034 -0.00034 0.00013 D11 -3.04589 -0.00006 0.00000 -0.00706 -0.00705 -3.05294 D12 1.00816 -0.00010 0.00000 -0.00626 -0.00626 1.00190 D13 -0.93868 -0.00010 0.00000 -0.00667 -0.00667 -0.94535 D14 -0.92287 -0.00002 0.00000 -0.00669 -0.00669 -0.92957 D15 3.13118 -0.00005 0.00000 -0.00590 -0.00590 3.12528 D16 1.18434 -0.00006 0.00000 -0.00631 -0.00631 1.17803 D17 1.12627 -0.00003 0.00000 -0.00663 -0.00663 1.11964 D18 -1.10286 -0.00007 0.00000 -0.00584 -0.00584 -1.10870 D19 -3.04970 -0.00007 0.00000 -0.00625 -0.00625 -3.05595 D20 -0.56611 0.00010 0.00000 0.00308 0.00308 -0.56304 D21 -2.72579 0.00006 0.00000 0.00327 0.00327 -2.72253 D22 1.54080 0.00006 0.00000 0.00330 0.00330 1.54411 D23 1.19341 0.00003 0.00000 0.00083 0.00083 1.19424 D24 -0.96627 -0.00001 0.00000 0.00102 0.00102 -0.96525 D25 -2.98285 -0.00001 0.00000 0.00106 0.00106 -2.98180 D26 2.96592 0.00001 0.00000 -0.00143 -0.00143 2.96449 D27 0.80624 -0.00003 0.00000 -0.00124 -0.00124 0.80500 D28 -1.21035 -0.00003 0.00000 -0.00120 -0.00120 -1.21155 D29 1.14857 0.00004 0.00000 0.00119 0.00118 1.14975 D30 -1.82326 0.00003 0.00000 0.00108 0.00108 -1.82218 D31 2.94999 0.00002 0.00000 0.00402 0.00402 2.95400 D32 -0.02184 0.00001 0.00000 0.00391 0.00391 -0.01792 D33 -0.58564 0.00000 0.00000 -0.00269 -0.00269 -0.58833 D34 2.72572 -0.00001 0.00000 -0.00279 -0.00279 2.72293 D35 -1.00100 0.00005 0.00000 -0.00451 -0.00451 -1.00551 D36 3.05330 0.00005 0.00000 -0.00419 -0.00419 3.04912 D37 0.94507 0.00012 0.00000 -0.00311 -0.00312 0.94196 D38 -3.12419 0.00001 0.00000 -0.00463 -0.00463 -3.12882 D39 0.93011 0.00000 0.00000 -0.00431 -0.00431 0.92580 D40 -1.17812 0.00008 0.00000 -0.00324 -0.00324 -1.18136 D41 1.11018 0.00005 0.00000 -0.00508 -0.00509 1.10509 D42 -1.11870 0.00004 0.00000 -0.00476 -0.00476 -1.12346 D43 3.05625 0.00012 0.00000 -0.00369 -0.00369 3.05256 D44 2.71871 -0.00002 0.00000 0.00354 0.00354 2.72225 D45 -1.54858 -0.00002 0.00000 0.00384 0.00384 -1.54474 D46 0.55873 -0.00005 0.00000 0.00361 0.00361 0.56233 D47 0.96466 -0.00001 0.00000 0.00059 0.00059 0.96525 D48 2.98055 -0.00001 0.00000 0.00089 0.00089 2.98144 D49 -1.19533 -0.00003 0.00000 0.00066 0.00066 -1.19467 D50 -0.80275 -0.00002 0.00000 -0.00295 -0.00295 -0.80570 D51 1.21314 -0.00002 0.00000 -0.00264 -0.00264 1.21050 D52 -2.96274 -0.00004 0.00000 -0.00288 -0.00288 -2.96561 D53 -0.00392 0.00003 0.00000 0.00594 0.00594 0.00201 D54 1.76363 0.00004 0.00000 0.01058 0.01058 1.77421 D55 -1.86435 0.00005 0.00000 0.00245 0.00245 -1.86190 D56 -1.77972 0.00005 0.00000 0.01018 0.01019 -1.76953 D57 -0.01217 0.00006 0.00000 0.01483 0.01483 0.00266 D58 2.64304 0.00007 0.00000 0.00669 0.00670 2.64974 D59 1.85862 0.00002 0.00000 0.00630 0.00630 1.86492 D60 -2.65701 0.00003 0.00000 0.01095 0.01094 -2.64607 D61 -0.00181 0.00004 0.00000 0.00281 0.00281 0.00101 D62 1.95145 -0.00005 0.00000 -0.00250 -0.00250 1.94895 D63 -1.19971 -0.00003 0.00000 -0.00315 -0.00316 -1.20287 D64 -2.68319 -0.00007 0.00000 -0.00523 -0.00523 -2.68842 D65 0.44883 -0.00005 0.00000 -0.00588 -0.00588 0.44295 D66 -0.00456 -0.00001 0.00000 -0.00174 -0.00174 -0.00629 D67 3.12747 0.00000 0.00000 -0.00239 -0.00239 3.12508 D68 -1.94494 -0.00005 0.00000 -0.00563 -0.00562 -1.95056 D69 1.20675 0.00000 0.00000 -0.00498 -0.00498 1.20177 D70 0.00761 -0.00005 0.00000 -0.00301 -0.00302 0.00459 D71 -3.12389 -0.00001 0.00000 -0.00237 -0.00237 -3.12627 D72 2.69599 -0.00002 0.00000 -0.01060 -0.01059 2.68540 D73 -0.43551 0.00002 0.00000 -0.00995 -0.00995 -0.44546 D74 0.00429 -0.00003 0.00000 -0.00381 -0.00382 0.00048 D75 2.16538 0.00000 0.00000 -0.00422 -0.00422 2.16116 D76 -2.08639 0.00000 0.00000 -0.00426 -0.00427 -2.09066 D77 -2.15689 -0.00003 0.00000 -0.00397 -0.00397 -2.16085 D78 0.00420 -0.00001 0.00000 -0.00437 -0.00437 -0.00017 D79 2.03561 0.00000 0.00000 -0.00442 -0.00442 2.03120 D80 2.09596 -0.00006 0.00000 -0.00459 -0.00459 2.09138 D81 -2.02614 -0.00004 0.00000 -0.00499 -0.00499 -2.03112 D82 0.00528 -0.00003 0.00000 -0.00504 -0.00504 0.00024 D83 -0.01046 0.00004 0.00000 0.00192 0.00192 -0.00854 D84 3.12315 0.00001 0.00000 0.00141 0.00141 3.12456 D85 0.00933 -0.00002 0.00000 -0.00016 -0.00016 0.00917 D86 -3.12469 -0.00003 0.00000 0.00036 0.00035 -3.12433 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.025155 0.001800 NO RMS Displacement 0.004124 0.001200 NO Predicted change in Energy=-5.446039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139759 1.156116 -0.026307 2 6 0 -2.544846 1.815152 -1.184724 3 6 0 -2.546172 -0.899134 -1.185010 4 6 0 -2.140527 -0.240753 -0.026359 5 1 0 -1.679353 1.711662 0.804836 6 1 0 -1.680847 -0.796843 0.804800 7 6 0 -0.908006 1.161194 -2.436725 8 1 0 -1.294250 1.804910 -3.231084 9 6 0 -0.907284 -0.247101 -2.435240 10 1 0 -1.290752 -0.892911 -3.229254 11 1 0 -2.392403 -1.986305 -1.283129 12 1 0 -2.389390 2.902092 -1.282867 13 6 0 -3.606751 -0.302803 -2.046118 14 1 0 -3.510512 -0.685354 -3.096934 15 1 0 -4.599545 -0.670816 -1.662645 16 6 0 -3.606318 1.220263 -2.045738 17 1 0 -3.509686 1.603334 -3.096333 18 1 0 -4.598764 1.588663 -1.661860 19 8 0 0.913810 0.459488 -1.110493 20 6 0 0.246845 -0.681088 -1.599858 21 8 0 0.715863 -1.760419 -1.276149 22 6 0 0.246414 1.598205 -1.603496 23 8 0 0.715171 2.678757 -1.283433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392966 0.000000 3 C 2.394121 2.714287 0.000000 4 C 1.396869 2.394166 1.393014 0.000000 5 H 1.100638 2.172127 3.395162 2.171518 0.000000 6 H 2.171494 3.395176 2.172233 1.100621 2.508506 7 C 2.706909 2.162039 2.914675 3.048677 3.377234 8 H 3.377339 2.398267 3.614634 3.895021 4.055324 9 C 3.048109 2.915182 2.161984 2.706222 3.864057 10 H 3.895920 3.617522 2.398969 3.377272 4.817541 11 H 3.393853 3.805785 1.102367 2.165609 4.306158 12 H 2.165570 1.102378 3.805717 3.393851 2.505949 13 C 2.891393 2.520988 1.490619 2.496616 3.987591 14 H 3.833892 3.292657 2.152000 3.391601 4.931799 15 H 3.473591 3.260404 2.120520 2.984821 4.504685 16 C 2.496601 1.490625 2.521230 2.891540 3.475693 17 H 3.391426 2.151751 3.293002 3.834058 4.310566 18 H 2.984768 2.120740 3.260315 3.473407 3.823961 19 O 3.314367 3.715594 3.717914 3.315819 3.458456 20 C 3.398126 3.767902 2.832064 2.892981 3.901032 21 O 4.268823 4.839968 3.375054 3.468476 4.703499 22 C 2.894268 2.830824 3.769665 3.400973 3.085695 23 O 3.471228 3.373909 4.842247 4.273030 3.321127 6 7 8 9 10 6 H 0.000000 7 C 3.865058 0.000000 8 H 4.817358 1.092960 0.000000 9 C 3.376162 1.408296 2.234695 0.000000 10 H 4.054010 2.234714 2.697824 1.092967 0.000000 11 H 2.506108 3.666193 4.401566 2.560814 2.489287 12 H 4.306102 2.560589 2.489717 3.666336 4.404257 13 C 3.475762 3.095011 3.345782 2.727937 2.666813 14 H 4.310874 3.258628 3.336349 2.721525 2.233366 15 H 3.823999 4.193200 4.417487 3.795949 3.667657 16 C 3.987697 2.727132 2.663177 3.096716 3.350829 17 H 4.931972 2.720168 2.228664 3.260928 3.342541 18 H 4.504364 3.795372 3.664566 4.194660 4.422429 19 O 3.461063 2.360147 3.344039 2.360213 3.343385 20 C 3.084117 2.329813 3.349038 1.489369 2.250334 21 O 3.317084 3.538319 4.535845 2.503643 2.931500 22 C 3.905187 1.489273 2.250648 2.329801 3.348377 23 O 4.709715 2.503554 2.931676 3.538314 4.535059 11 12 13 14 15 11 H 0.000000 12 H 4.888398 0.000000 13 C 2.211555 3.512247 0.000000 14 H 2.496504 4.173431 1.122417 0.000000 15 H 2.597311 4.218375 1.126111 1.800941 0.000000 16 C 3.512441 2.211660 1.523066 2.178432 2.170124 17 H 4.173912 2.496096 2.178470 2.288688 2.900864 18 H 4.218040 2.598090 2.170113 2.900842 2.259479 19 O 4.116157 4.111831 4.678884 4.983095 5.655046 20 C 2.961340 4.459753 3.897749 4.044624 4.846808 21 O 3.116471 5.601932 4.626282 4.725809 5.439686 22 C 4.462589 2.958105 4.319332 4.643220 5.351194 23 O 5.605339 3.112583 5.305695 5.697581 6.293620 16 17 18 19 20 16 C 0.000000 17 H 1.122422 0.000000 18 H 1.126069 1.801117 0.000000 19 O 4.678142 4.981893 5.653982 0.000000 20 C 4.319815 4.644302 5.351218 1.408983 0.000000 21 O 5.306409 5.699401 6.293678 2.234862 1.220541 22 C 3.896403 4.041890 4.845539 1.408953 2.279296 23 O 4.624238 4.721499 5.437777 2.234843 3.407054 21 22 23 21 O 0.000000 22 C 3.407036 0.000000 23 O 4.439182 1.220560 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 0.846820 -0.695832 1.437377 2 6 0 1.302431 -1.356861 0.299039 3 6 0 1.304804 1.357421 0.294477 4 6 0 0.848123 0.701035 1.435128 5 1 0 0.349938 -1.249894 2.248257 6 1 0 0.352388 1.258607 2.244281 7 6 0 -0.277257 -0.704414 -1.025088 8 1 0 0.143455 -1.349530 -1.800581 9 6 0 -0.277506 0.703882 -1.025885 10 1 0 0.140907 1.348292 -1.803216 11 1 0 1.155933 2.444480 0.187925 12 1 0 1.151048 -2.443909 0.195861 13 6 0 2.402158 0.759374 -0.517988 14 1 0 2.352577 1.140259 -1.572638 15 1 0 3.377184 1.127695 -0.091622 16 6 0 2.401128 -0.763690 -0.515195 17 1 0 2.350852 -1.148425 -1.568420 18 1 0 3.375508 -1.131778 -0.087263 19 8 0 -2.155610 -0.000005 0.218251 20 6 0 -1.467244 1.139573 -0.242996 21 8 0 -1.949693 2.219570 0.057955 22 6 0 -1.467522 -1.139723 -0.242971 23 8 0 -1.950372 -2.219613 0.057798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578416 0.8578125 0.6507973 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 468.6053522679 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001482 -0.000213 0.000503 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515042148178E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088918 0.000266171 0.000172007 2 6 -0.000090766 0.000087688 -0.000189210 3 6 -0.000053518 -0.000059026 -0.000185524 4 6 0.000080819 -0.000253023 0.000125108 5 1 0.000003331 0.000006311 0.000019796 6 1 0.000003379 -0.000018953 0.000019838 7 6 -0.000021637 0.000327143 0.000049526 8 1 0.000080818 -0.000010404 -0.000038759 9 6 -0.000042410 -0.000349427 0.000074304 10 1 -0.000026978 0.000011719 0.000005845 11 1 0.000010516 0.000003705 -0.000019250 12 1 -0.000008665 -0.000003464 -0.000012233 13 6 0.000011974 0.000028100 0.000010099 14 1 0.000014177 -0.000005508 0.000003785 15 1 -0.000006287 0.000016341 -0.000006099 16 6 0.000077435 -0.000065036 0.000028401 17 1 -0.000048266 0.000000214 -0.000004469 18 1 -0.000005617 -0.000000631 -0.000006209 19 8 -0.000008113 -0.000025250 0.000029355 20 6 -0.000003794 0.000096117 -0.000086216 21 8 -0.000004831 -0.000017138 0.000017431 22 6 -0.000045525 -0.000040042 -0.000010197 23 8 -0.000004961 0.000004394 0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349427 RMS 0.000091300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285705 RMS 0.000041032 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05998 0.00185 0.00383 0.00905 0.00932 Eigenvalues --- 0.01115 0.01316 0.01403 0.01893 0.02229 Eigenvalues --- 0.02244 0.02648 0.02844 0.03268 0.03592 Eigenvalues --- 0.03686 0.03716 0.04146 0.04204 0.04389 Eigenvalues --- 0.04539 0.04588 0.04931 0.05276 0.06154 Eigenvalues --- 0.06435 0.07316 0.07543 0.07981 0.08104 Eigenvalues --- 0.08750 0.09606 0.09855 0.10193 0.12276 Eigenvalues --- 0.13519 0.15653 0.16922 0.18053 0.28041 Eigenvalues --- 0.31617 0.32339 0.32442 0.33174 0.36546 Eigenvalues --- 0.37734 0.39550 0.39839 0.40377 0.41019 Eigenvalues --- 0.41614 0.41872 0.42497 0.43535 0.44352 Eigenvalues --- 0.45331 0.49108 0.49621 0.54853 0.61139 Eigenvalues --- 0.72973 1.19468 1.20694 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D60 1 0.56758 0.54744 0.14192 -0.13830 -0.13773 D34 D64 D3 D33 D72 1 0.13446 -0.12629 -0.12570 0.12289 0.12204 RFO step: Lambda0=1.189809153D-07 Lambda=-1.34539240D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101695 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.00019 0.00000 0.00019 0.00019 2.63252 R2 2.63970 0.00029 0.00000 0.00081 0.00081 2.64051 R3 2.07990 0.00002 0.00000 -0.00001 -0.00001 2.07989 R4 4.08566 -0.00001 0.00000 0.00115 0.00115 4.08681 R5 2.08319 0.00000 0.00000 -0.00004 -0.00004 2.08316 R6 2.81687 0.00002 0.00000 -0.00024 -0.00024 2.81664 R7 2.63241 0.00016 0.00000 0.00016 0.00016 2.63257 R8 4.08556 -0.00008 0.00000 0.00000 0.00000 4.08556 R9 2.08317 0.00000 0.00000 0.00002 0.00002 2.08319 R10 2.81686 0.00000 0.00000 -0.00015 -0.00015 2.81671 R11 2.07987 0.00003 0.00000 0.00001 0.00001 2.07988 R12 2.06540 -0.00001 0.00000 -0.00009 -0.00009 2.06531 R13 2.66129 0.00023 0.00000 0.00037 0.00037 2.66167 R14 2.81432 -0.00006 0.00000 -0.00007 -0.00007 2.81424 R15 2.06541 0.00000 0.00000 -0.00005 -0.00005 2.06535 R16 2.81450 -0.00007 0.00000 -0.00012 -0.00012 2.81438 R17 2.12106 0.00000 0.00000 0.00002 0.00002 2.12108 R18 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R19 2.87818 0.00002 0.00000 -0.00023 -0.00023 2.87795 R20 2.12107 0.00000 0.00000 0.00001 0.00001 2.12108 R21 2.12796 0.00000 0.00000 0.00010 0.00010 2.12807 R22 2.66259 0.00002 0.00000 -0.00012 -0.00012 2.66247 R23 2.66253 0.00004 0.00000 0.00001 0.00001 2.66254 R24 2.30649 0.00002 0.00000 0.00004 0.00004 2.30653 R25 2.30652 0.00000 0.00000 0.00001 0.00001 2.30654 A1 2.06341 -0.00005 0.00000 -0.00018 -0.00018 2.06323 A2 2.10695 0.00003 0.00000 0.00023 0.00023 2.10719 A3 2.10019 0.00002 0.00000 -0.00004 -0.00004 2.10015 A4 1.68938 0.00001 0.00000 -0.00073 -0.00073 1.68865 A5 2.09384 -0.00002 0.00000 0.00012 0.00012 2.09396 A6 2.09281 0.00000 0.00000 0.00011 0.00011 2.09292 A7 1.71118 0.00001 0.00000 -0.00020 -0.00020 1.71098 A8 1.65481 -0.00003 0.00000 0.00044 0.00044 1.65525 A9 2.02917 0.00003 0.00000 -0.00003 -0.00003 2.02914 A10 1.68877 0.00001 0.00000 -0.00013 -0.00013 1.68865 A11 2.09385 -0.00002 0.00000 0.00005 0.00005 2.09390 A12 2.09279 0.00001 0.00000 0.00017 0.00017 2.09295 A13 1.71148 0.00000 0.00000 -0.00030 -0.00030 1.71118 A14 1.65553 -0.00002 0.00000 -0.00001 -0.00001 1.65553 A15 2.02904 0.00002 0.00000 -0.00005 -0.00005 2.02898 A16 2.06329 -0.00003 0.00000 -0.00007 -0.00007 2.06321 A17 2.10017 0.00002 0.00000 -0.00001 -0.00001 2.10016 A18 2.10708 0.00001 0.00000 0.00010 0.00010 2.10719 A19 1.54598 0.00003 0.00000 0.00079 0.00079 1.54676 A20 1.87785 -0.00001 0.00000 -0.00031 -0.00031 1.87754 A21 1.74580 0.00000 0.00000 -0.00047 -0.00047 1.74533 A22 2.20175 -0.00002 0.00000 0.00002 0.00002 2.20177 A23 2.10336 0.00002 0.00000 -0.00001 -0.00001 2.10335 A24 1.86759 -0.00001 0.00000 -0.00006 -0.00006 1.86752 A25 1.87739 0.00003 0.00000 0.00022 0.00022 1.87761 A26 1.54674 -0.00001 0.00000 0.00000 0.00000 1.54674 A27 1.74689 0.00000 0.00000 -0.00091 -0.00091 1.74598 A28 2.20177 -0.00002 0.00000 -0.00006 -0.00006 2.20171 A29 1.86751 -0.00003 0.00000 -0.00013 -0.00013 1.86738 A30 2.10271 0.00004 0.00000 0.00052 0.00052 2.10323 A31 1.92141 -0.00002 0.00000 -0.00012 -0.00012 1.92129 A32 1.87529 0.00000 0.00000 0.00016 0.00016 1.87545 A33 1.98200 0.00004 0.00000 0.00002 0.00002 1.98201 A34 1.85773 0.00001 0.00000 0.00000 0.00000 1.85773 A35 1.91882 -0.00001 0.00000 0.00009 0.00009 1.91890 A36 1.90389 -0.00002 0.00000 -0.00014 -0.00014 1.90375 A37 1.98170 0.00004 0.00000 0.00028 0.00028 1.98198 A38 1.92106 0.00000 0.00000 0.00035 0.00035 1.92141 A39 1.87562 -0.00001 0.00000 -0.00019 -0.00019 1.87543 A40 1.91886 -0.00003 0.00000 0.00007 0.00007 1.91893 A41 1.90391 -0.00001 0.00000 -0.00017 -0.00017 1.90374 A42 1.85804 -0.00001 0.00000 -0.00040 -0.00040 1.85764 A43 1.88440 0.00003 0.00000 -0.00007 -0.00007 1.88433 A44 1.90260 0.00001 0.00000 0.00018 0.00018 1.90277 A45 2.35211 -0.00001 0.00000 -0.00016 -0.00016 2.35195 A46 2.02844 0.00000 0.00000 -0.00001 -0.00001 2.02843 A47 1.90264 -0.00001 0.00000 0.00009 0.00009 1.90273 A48 2.35208 0.00000 0.00000 -0.00004 -0.00004 2.35204 A49 2.02842 0.00001 0.00000 -0.00005 -0.00005 2.02838 D1 -1.14920 0.00000 0.00000 -0.00048 -0.00048 -1.14969 D2 -2.95347 -0.00001 0.00000 0.00017 0.00017 -2.95330 D3 0.58839 -0.00002 0.00000 -0.00039 -0.00039 0.58801 D4 1.82278 0.00001 0.00000 -0.00039 -0.00039 1.82240 D5 0.01852 0.00000 0.00000 0.00027 0.00027 0.01879 D6 -2.72281 -0.00001 0.00000 -0.00029 -0.00029 -2.72309 D7 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D8 2.97280 0.00001 0.00000 0.00017 0.00017 2.97297 D9 -2.97249 -0.00001 0.00000 -0.00012 -0.00012 -2.97262 D10 0.00013 0.00000 0.00000 0.00004 0.00004 0.00018 D11 -3.05294 0.00003 0.00000 0.00177 0.00177 -3.05118 D12 1.00190 0.00004 0.00000 0.00151 0.00151 1.00341 D13 -0.94535 0.00006 0.00000 0.00187 0.00187 -0.94348 D14 -0.92957 0.00001 0.00000 0.00167 0.00167 -0.92789 D15 3.12528 0.00003 0.00000 0.00142 0.00142 3.12670 D16 1.17803 0.00004 0.00000 0.00178 0.00178 1.17981 D17 1.11964 0.00003 0.00000 0.00169 0.00169 1.12134 D18 -1.10870 0.00005 0.00000 0.00144 0.00144 -1.10726 D19 -3.05595 0.00006 0.00000 0.00180 0.00180 -3.05415 D20 -0.56304 -0.00001 0.00000 0.00027 0.00027 -0.56277 D21 -2.72253 -0.00001 0.00000 -0.00030 -0.00030 -2.72282 D22 1.54411 0.00000 0.00000 0.00010 0.00010 1.54421 D23 1.19424 -0.00001 0.00000 -0.00030 -0.00030 1.19394 D24 -0.96525 -0.00001 0.00000 -0.00087 -0.00087 -0.96611 D25 -2.98180 0.00000 0.00000 -0.00047 -0.00047 -2.98227 D26 2.96449 -0.00001 0.00000 -0.00030 -0.00030 2.96419 D27 0.80500 -0.00001 0.00000 -0.00087 -0.00087 0.80413 D28 -1.21155 0.00000 0.00000 -0.00047 -0.00047 -1.21202 D29 1.14975 0.00000 0.00000 0.00026 0.00026 1.15001 D30 -1.82218 -0.00001 0.00000 0.00011 0.00011 -1.82207 D31 2.95400 0.00001 0.00000 -0.00016 -0.00016 2.95385 D32 -0.01792 -0.00001 0.00000 -0.00031 -0.00031 -0.01824 D33 -0.58833 0.00002 0.00000 0.00031 0.00031 -0.58801 D34 2.72293 0.00001 0.00000 0.00016 0.00016 2.72309 D35 -1.00551 -0.00004 0.00000 0.00081 0.00081 -1.00470 D36 3.04912 -0.00002 0.00000 0.00083 0.00083 3.04995 D37 0.94196 -0.00006 0.00000 0.00037 0.00037 0.94233 D38 -3.12882 -0.00002 0.00000 0.00086 0.00086 -3.12796 D39 0.92580 0.00000 0.00000 0.00088 0.00088 0.92668 D40 -1.18136 -0.00004 0.00000 0.00041 0.00041 -1.18094 D41 1.10509 -0.00003 0.00000 0.00096 0.00096 1.10606 D42 -1.12346 -0.00001 0.00000 0.00098 0.00098 -1.12248 D43 3.05256 -0.00005 0.00000 0.00052 0.00052 3.05308 D44 2.72225 0.00001 0.00000 -0.00019 -0.00019 2.72206 D45 -1.54474 0.00001 0.00000 -0.00017 -0.00017 -1.54491 D46 0.56233 0.00001 0.00000 -0.00022 -0.00022 0.56211 D47 0.96525 0.00000 0.00000 -0.00007 -0.00007 0.96518 D48 2.98144 0.00000 0.00000 -0.00005 -0.00005 2.98139 D49 -1.19467 0.00000 0.00000 -0.00010 -0.00010 -1.19477 D50 -0.80570 0.00001 0.00000 0.00029 0.00029 -0.80541 D51 1.21050 0.00001 0.00000 0.00030 0.00030 1.21080 D52 -2.96561 0.00001 0.00000 0.00025 0.00025 -2.96536 D53 0.00201 -0.00001 0.00000 -0.00129 -0.00129 0.00072 D54 1.77421 0.00000 0.00000 -0.00114 -0.00114 1.77307 D55 -1.86190 -0.00001 0.00000 -0.00030 -0.00030 -1.86220 D56 -1.76953 -0.00002 0.00000 -0.00210 -0.00210 -1.77163 D57 0.00266 -0.00002 0.00000 -0.00194 -0.00194 0.00072 D58 2.64974 -0.00003 0.00000 -0.00111 -0.00111 2.64863 D59 1.86492 -0.00001 0.00000 -0.00198 -0.00198 1.86294 D60 -2.64607 -0.00001 0.00000 -0.00182 -0.00182 -2.64789 D61 0.00101 -0.00002 0.00000 -0.00099 -0.00099 0.00002 D62 1.94895 -0.00001 0.00000 0.00012 0.00012 1.94906 D63 -1.20287 -0.00001 0.00000 0.00014 0.00014 -1.20273 D64 -2.68842 0.00003 0.00000 0.00076 0.00076 -2.68766 D65 0.44295 0.00003 0.00000 0.00078 0.00078 0.44373 D66 -0.00629 0.00001 0.00000 0.00066 0.00066 -0.00564 D67 3.12508 0.00000 0.00000 0.00069 0.00069 3.12576 D68 -1.95056 0.00000 0.00000 0.00118 0.00118 -1.94938 D69 1.20177 -0.00002 0.00000 0.00052 0.00052 1.20228 D70 0.00459 0.00002 0.00000 0.00101 0.00101 0.00561 D71 -3.12627 0.00000 0.00000 0.00035 0.00035 -3.12591 D72 2.68540 0.00000 0.00000 0.00160 0.00160 2.68700 D73 -0.44546 -0.00002 0.00000 0.00094 0.00094 -0.44452 D74 0.00048 0.00000 0.00000 -0.00002 -0.00002 0.00045 D75 2.16116 0.00002 0.00000 0.00069 0.00069 2.16186 D76 -2.09066 -0.00001 0.00000 0.00015 0.00015 -2.09050 D77 -2.16085 0.00000 0.00000 0.00006 0.00006 -2.16080 D78 -0.00017 0.00002 0.00000 0.00077 0.00077 0.00061 D79 2.03120 -0.00001 0.00000 0.00023 0.00023 2.03143 D80 2.09138 0.00001 0.00000 0.00009 0.00009 2.09146 D81 -2.03112 0.00003 0.00000 0.00081 0.00081 -2.03032 D82 0.00024 0.00000 0.00000 0.00027 0.00027 0.00051 D83 -0.00854 -0.00002 0.00000 -0.00060 -0.00060 -0.00914 D84 3.12456 0.00000 0.00000 -0.00007 -0.00007 3.12448 D85 0.00917 0.00001 0.00000 -0.00002 -0.00002 0.00915 D86 -3.12433 0.00001 0.00000 -0.00004 -0.00004 -3.12438 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005581 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-6.132053D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139234 1.157051 -0.026820 2 6 0 -2.545331 1.815541 -1.185318 3 6 0 -2.545724 -0.898952 -1.184960 4 6 0 -2.139537 -0.240245 -0.026581 5 1 0 -1.678593 1.712884 0.803992 6 1 0 -1.679288 -0.796005 0.804491 7 6 0 -0.907395 1.161596 -2.436944 8 1 0 -1.292125 1.805771 -3.231603 9 6 0 -0.907408 -0.246897 -2.435931 10 1 0 -1.291605 -0.892168 -3.229992 11 1 0 -2.391568 -1.986072 -1.283138 12 1 0 -2.390273 2.902456 -1.284155 13 6 0 -3.606664 -0.303097 -2.045815 14 1 0 -3.510552 -0.685929 -3.096553 15 1 0 -4.599334 -0.671165 -1.662061 16 6 0 -3.606655 1.219846 -2.045740 17 1 0 -3.511177 1.602812 -3.096485 18 1 0 -4.599137 1.587882 -1.661441 19 8 0 0.912809 0.458401 -1.109212 20 6 0 0.246200 -0.681564 -1.600294 21 8 0 0.714701 -1.761285 -1.277047 22 6 0 0.246128 1.597623 -1.602031 23 8 0 0.714693 2.677825 -1.280480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393068 0.000000 3 C 2.394508 2.714493 0.000000 4 C 1.397297 2.394493 1.393098 0.000000 5 H 1.100631 2.172355 3.395516 2.171873 0.000000 6 H 2.171879 3.395518 2.172377 1.100627 2.508889 7 C 2.706685 2.162648 2.915038 3.048472 3.376733 8 H 3.377731 2.399564 3.616045 3.895697 4.055122 9 C 3.048325 2.915558 2.161986 2.706133 3.864268 10 H 3.895906 3.617211 2.398962 3.377252 4.817580 11 H 3.394294 3.805979 1.102376 2.165725 4.306590 12 H 2.165721 1.102359 3.805878 3.394249 2.506377 13 C 2.891665 2.521014 1.490540 2.496741 3.987861 14 H 3.834103 3.292693 2.151851 3.391614 4.932000 15 H 3.473972 3.260356 2.120573 2.985144 4.505090 16 C 2.496659 1.490499 2.521076 2.891592 3.475842 17 H 3.391721 2.151900 3.293152 3.834392 4.310939 18 H 2.984748 2.120529 3.260043 3.473391 3.824076 19 O 3.312801 3.715690 3.716126 3.313157 3.456796 20 C 3.398032 3.768340 2.831006 2.891898 3.901128 21 O 4.269039 4.840445 3.373791 3.467550 4.704086 22 C 2.892290 2.830791 3.768457 3.398705 3.083306 23 O 3.468330 3.373477 4.840741 4.270132 3.317220 6 7 8 9 10 6 H 0.000000 7 C 3.864573 0.000000 8 H 4.817592 1.092914 0.000000 9 C 3.376041 1.408493 2.234848 0.000000 10 H 4.054208 2.234835 2.697939 1.092938 0.000000 11 H 2.506351 3.666313 4.402654 2.560546 2.489335 12 H 4.306571 2.560946 2.490222 3.666593 4.403694 13 C 3.475915 3.095862 3.348209 2.727880 2.666229 14 H 4.310892 3.259580 3.338896 2.721310 2.232503 15 H 3.824413 4.194028 4.419989 3.795945 3.667196 16 C 3.987759 2.728083 2.665826 3.096695 3.350002 17 H 4.932317 2.722011 2.232407 3.261498 3.342042 18 H 4.504359 3.796325 3.667317 4.194653 4.421625 19 O 3.457566 2.360190 3.343902 2.360258 3.343828 20 C 3.082789 2.329808 3.348798 1.489307 2.250581 21 O 3.315984 3.538331 4.535584 2.503521 2.931659 22 C 3.902311 1.489233 2.250568 2.329869 3.348722 23 O 4.705927 2.503503 2.931668 3.538401 4.535491 11 12 13 14 15 11 H 0.000000 12 H 4.888528 0.000000 13 C 2.211456 3.512165 0.000000 14 H 2.496192 4.173286 1.122429 0.000000 15 H 2.597459 4.218238 1.126115 1.800953 0.000000 16 C 3.512251 2.211509 1.522943 2.178399 2.169918 17 H 4.173947 2.496005 2.178420 2.288741 2.900453 18 H 4.217774 2.597985 2.169919 2.900824 2.259047 19 O 4.113953 4.112707 4.677899 4.982483 5.653785 20 C 2.959755 4.460508 3.896958 4.043760 4.845939 21 O 3.114398 5.602802 4.625096 4.724379 5.438342 22 C 4.461166 2.958757 4.318992 4.643367 5.350655 23 O 5.603642 3.113083 5.305258 5.697864 6.292871 16 17 18 19 20 16 C 0.000000 17 H 1.122427 0.000000 18 H 1.126124 1.800897 0.000000 19 O 4.677867 4.983029 5.653515 0.000000 20 C 4.319523 4.644873 5.350833 1.408918 0.000000 21 O 5.305860 5.699609 6.292976 2.234820 1.220565 22 C 3.896605 4.043607 4.845639 1.408957 2.279188 23 O 4.624432 4.723505 5.437821 2.234821 3.406943 21 22 23 21 O 0.000000 22 C 3.406969 0.000000 23 O 4.439111 1.220567 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 0.845901 -0.697845 1.436353 2 6 0 1.303296 -1.357092 0.297572 3 6 0 1.303464 1.357401 0.296059 4 6 0 0.846085 0.699452 1.435633 5 1 0 0.348718 -1.253152 2.246187 6 1 0 0.349198 1.255736 2.244972 7 6 0 -0.277258 -0.704189 -1.026292 8 1 0 0.142569 -1.348871 -1.802560 9 6 0 -0.277398 0.704305 -1.026259 10 1 0 0.141770 1.349068 -1.802850 11 1 0 1.153755 2.444436 0.190349 12 1 0 1.152883 -2.444091 0.192675 13 6 0 2.401776 0.761066 -0.516224 14 1 0 2.352578 1.143160 -1.570469 15 1 0 3.376321 1.129506 -0.088849 16 6 0 2.401881 -0.761877 -0.515090 17 1 0 2.353375 -1.145580 -1.568780 18 1 0 3.376270 -1.129540 -0.086668 19 8 0 -2.154902 -0.000272 0.218477 20 6 0 -1.467149 1.139425 -0.243189 21 8 0 -1.949679 2.219318 0.058097 22 6 0 -1.466825 -1.139763 -0.243335 23 8 0 -1.949177 -2.219793 0.057755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578278 0.8581071 0.6509571 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 468.6229167285 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000324 0.000127 -0.000160 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047591359E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 0.000002784 -0.000073501 -0.000006202 2 6 0.000032187 -0.000011127 0.000001290 3 6 0.000000146 0.000002281 0.000025011 4 6 -0.000008335 0.000077871 -0.000008746 5 1 0.000001023 -0.000004391 -0.000003642 6 1 0.000002985 0.000002776 -0.000003195 7 6 -0.000017052 0.000026411 0.000042928 8 1 -0.000000240 -0.000000157 -0.000002530 9 6 0.000019819 -0.000011127 0.000020993 10 1 0.000003085 0.000003555 -0.000003084 11 1 0.000006919 0.000005124 0.000001637 12 1 -0.000002054 0.000002481 0.000002996 13 6 0.000004285 -0.000013075 -0.000009073 14 1 0.000002036 -0.000000702 -0.000000354 15 1 -0.000001087 -0.000002541 -0.000001988 16 6 -0.000014122 0.000008164 -0.000014277 17 1 0.000011294 -0.000001217 0.000000227 18 1 -0.000001071 0.000002891 0.000001178 19 8 0.000004502 0.000001579 0.000006471 20 6 -0.000037308 -0.000017288 -0.000023691 21 8 0.000007498 -0.000007948 0.000000173 22 6 -0.000017237 0.000003714 -0.000028927 23 8 -0.000000058 0.000006228 0.000002804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077871 RMS 0.000017841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065326 RMS 0.000008036 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 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05925 0.00050 0.00218 0.00903 0.00972 Eigenvalues --- 0.01117 0.01318 0.01400 0.01891 0.02231 Eigenvalues --- 0.02348 0.02654 0.02827 0.03296 0.03584 Eigenvalues --- 0.03694 0.03735 0.04146 0.04200 0.04383 Eigenvalues --- 0.04540 0.04589 0.04927 0.05286 0.06180 Eigenvalues --- 0.06454 0.07315 0.07544 0.08009 0.08107 Eigenvalues --- 0.08749 0.09607 0.09857 0.10193 0.12279 Eigenvalues --- 0.13519 0.15655 0.16928 0.18055 0.28063 Eigenvalues --- 0.31631 0.32339 0.32443 0.33174 0.36613 Eigenvalues --- 0.37734 0.39549 0.39839 0.40389 0.41019 Eigenvalues --- 0.41615 0.41872 0.42497 0.43535 0.44382 Eigenvalues --- 0.45348 0.49108 0.49620 0.54803 0.61187 Eigenvalues --- 0.72993 1.19468 1.20694 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D6 D34 1 0.56386 0.55188 0.14707 -0.13598 0.13287 D60 D64 D3 D33 D20 1 -0.12998 -0.12776 -0.12531 0.12383 0.12107 RFO step: Lambda0=1.088612858D-08 Lambda=-4.09643126D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299136 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00000 0.00000 -0.00016 -0.00016 2.63236 R2 2.64051 -0.00007 0.00000 -0.00067 -0.00067 2.63984 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08681 -0.00003 0.00000 -0.00226 -0.00226 4.08455 R5 2.08316 0.00000 0.00000 0.00002 0.00002 2.08318 R6 2.81664 0.00001 0.00000 0.00018 0.00018 2.81682 R7 2.63257 0.00000 0.00000 -0.00035 -0.00035 2.63222 R8 4.08556 -0.00001 0.00000 0.00307 0.00307 4.08864 R9 2.08319 0.00000 0.00000 -0.00005 -0.00005 2.08314 R10 2.81671 0.00000 0.00000 0.00005 0.00005 2.81676 R11 2.07988 0.00000 0.00000 0.00003 0.00003 2.07991 R12 2.06531 0.00000 0.00000 0.00016 0.00016 2.06547 R13 2.66167 0.00001 0.00000 -0.00016 -0.00016 2.66151 R14 2.81424 -0.00002 0.00000 0.00011 0.00011 2.81435 R15 2.06535 0.00000 0.00000 -0.00009 -0.00009 2.06526 R16 2.81438 -0.00003 0.00000 -0.00051 -0.00051 2.81387 R17 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R18 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R19 2.87795 0.00000 0.00000 0.00025 0.00025 2.87820 R20 2.12108 0.00000 0.00000 -0.00002 -0.00002 2.12106 R21 2.12807 0.00000 0.00000 -0.00003 -0.00003 2.12804 R22 2.66247 0.00001 0.00000 0.00033 0.00033 2.66280 R23 2.66254 0.00001 0.00000 0.00003 0.00003 2.66257 R24 2.30653 0.00001 0.00000 0.00002 0.00002 2.30655 R25 2.30654 0.00001 0.00000 0.00000 0.00000 2.30653 A1 2.06323 0.00001 0.00000 0.00001 0.00001 2.06324 A2 2.10719 0.00000 0.00000 -0.00004 -0.00004 2.10715 A3 2.10015 -0.00001 0.00000 -0.00003 -0.00003 2.10012 A4 1.68865 0.00000 0.00000 -0.00020 -0.00020 1.68845 A5 2.09396 0.00000 0.00000 0.00007 0.00007 2.09403 A6 2.09292 0.00000 0.00000 0.00020 0.00020 2.09313 A7 1.71098 0.00000 0.00000 -0.00016 -0.00016 1.71082 A8 1.65525 0.00000 0.00000 0.00042 0.00042 1.65567 A9 2.02914 0.00000 0.00000 -0.00029 -0.00029 2.02885 A10 1.68865 0.00000 0.00000 0.00071 0.00070 1.68935 A11 2.09390 0.00000 0.00000 -0.00005 -0.00005 2.09385 A12 2.09295 0.00000 0.00000 0.00019 0.00019 2.09315 A13 1.71118 0.00000 0.00000 -0.00051 -0.00050 1.71068 A14 1.65553 0.00000 0.00000 -0.00192 -0.00192 1.65360 A15 2.02898 0.00000 0.00000 0.00051 0.00051 2.02949 A16 2.06321 0.00001 0.00000 0.00033 0.00033 2.06354 A17 2.10016 -0.00001 0.00000 -0.00014 -0.00014 2.10003 A18 2.10719 0.00000 0.00000 -0.00016 -0.00016 2.10703 A19 1.54676 0.00000 0.00000 0.00026 0.00026 1.54702 A20 1.87754 0.00000 0.00000 0.00041 0.00040 1.87795 A21 1.74533 0.00000 0.00000 0.00175 0.00175 1.74708 A22 2.20177 0.00000 0.00000 -0.00042 -0.00042 2.20135 A23 2.10335 0.00000 0.00000 -0.00067 -0.00067 2.10268 A24 1.86752 0.00000 0.00000 -0.00008 -0.00008 1.86744 A25 1.87761 -0.00001 0.00000 -0.00046 -0.00046 1.87715 A26 1.54674 0.00001 0.00000 -0.00062 -0.00062 1.54612 A27 1.74598 0.00000 0.00000 -0.00111 -0.00111 1.74487 A28 2.20171 0.00000 0.00000 0.00018 0.00018 2.20189 A29 1.86738 0.00001 0.00000 0.00032 0.00032 1.86770 A30 2.10323 -0.00001 0.00000 0.00058 0.00058 2.10381 A31 1.92129 0.00000 0.00000 0.00006 0.00006 1.92135 A32 1.87545 0.00000 0.00000 0.00015 0.00015 1.87560 A33 1.98201 -0.00001 0.00000 -0.00021 -0.00021 1.98180 A34 1.85773 0.00000 0.00000 -0.00010 -0.00010 1.85763 A35 1.91890 0.00001 0.00000 0.00002 0.00002 1.91892 A36 1.90375 0.00000 0.00000 0.00010 0.00010 1.90385 A37 1.98198 -0.00001 0.00000 0.00003 0.00003 1.98201 A38 1.92141 0.00000 0.00000 -0.00036 -0.00036 1.92105 A39 1.87543 0.00000 0.00000 -0.00006 -0.00006 1.87537 A40 1.91893 0.00001 0.00000 0.00006 0.00006 1.91899 A41 1.90374 0.00000 0.00000 -0.00001 -0.00001 1.90373 A42 1.85764 0.00000 0.00000 0.00036 0.00036 1.85800 A43 1.88433 0.00000 0.00000 0.00005 0.00005 1.88437 A44 1.90277 -0.00001 0.00000 -0.00018 -0.00018 1.90260 A45 2.35195 0.00001 0.00000 0.00029 0.00030 2.35224 A46 2.02843 0.00000 0.00000 -0.00012 -0.00012 2.02831 A47 1.90273 0.00000 0.00000 -0.00011 -0.00011 1.90262 A48 2.35204 0.00000 0.00000 0.00001 0.00001 2.35205 A49 2.02838 0.00000 0.00000 0.00010 0.00010 2.02848 D1 -1.14969 0.00000 0.00000 -0.00064 -0.00063 -1.15032 D2 -2.95330 0.00000 0.00000 -0.00034 -0.00034 -2.95363 D3 0.58801 0.00000 0.00000 -0.00021 -0.00021 0.58779 D4 1.82240 0.00000 0.00000 -0.00096 -0.00096 1.82143 D5 0.01879 0.00000 0.00000 -0.00067 -0.00067 0.01812 D6 -2.72309 0.00000 0.00000 -0.00054 -0.00054 -2.72364 D7 0.00018 0.00000 0.00000 -0.00076 -0.00076 -0.00059 D8 2.97297 0.00000 0.00000 -0.00054 -0.00054 2.97243 D9 -2.97262 0.00000 0.00000 -0.00044 -0.00043 -2.97305 D10 0.00018 0.00000 0.00000 -0.00021 -0.00021 -0.00003 D11 -3.05118 0.00000 0.00000 0.00394 0.00394 -3.04723 D12 1.00341 -0.00001 0.00000 0.00420 0.00420 1.00761 D13 -0.94348 -0.00001 0.00000 0.00344 0.00345 -0.94003 D14 -0.92789 0.00000 0.00000 0.00393 0.00393 -0.92397 D15 3.12670 0.00000 0.00000 0.00418 0.00418 3.13088 D16 1.17981 0.00000 0.00000 0.00343 0.00343 1.18324 D17 1.12134 -0.00001 0.00000 0.00369 0.00369 1.12503 D18 -1.10726 -0.00001 0.00000 0.00394 0.00395 -1.10331 D19 -3.05415 -0.00001 0.00000 0.00319 0.00319 -3.05096 D20 -0.56277 0.00001 0.00000 0.00117 0.00117 -0.56160 D21 -2.72282 0.00001 0.00000 0.00134 0.00134 -2.72148 D22 1.54421 0.00000 0.00000 0.00113 0.00114 1.54534 D23 1.19394 0.00001 0.00000 0.00123 0.00123 1.19517 D24 -0.96611 0.00001 0.00000 0.00141 0.00141 -0.96471 D25 -2.98227 0.00000 0.00000 0.00120 0.00120 -2.98107 D26 2.96419 0.00000 0.00000 0.00121 0.00121 2.96540 D27 0.80413 0.00000 0.00000 0.00139 0.00139 0.80552 D28 -1.21202 0.00000 0.00000 0.00118 0.00118 -1.21085 D29 1.15001 0.00000 0.00000 -0.00103 -0.00103 1.14899 D30 -1.82207 0.00000 0.00000 -0.00126 -0.00126 -1.82333 D31 2.95385 0.00000 0.00000 -0.00120 -0.00120 2.95265 D32 -0.01824 0.00000 0.00000 -0.00143 -0.00143 -0.01967 D33 -0.58801 0.00000 0.00000 0.00076 0.00076 -0.58725 D34 2.72309 0.00000 0.00000 0.00053 0.00053 2.72362 D35 -1.00470 0.00001 0.00000 0.00479 0.00479 -0.99991 D36 3.04995 0.00001 0.00000 0.00493 0.00493 3.05488 D37 0.94233 0.00001 0.00000 0.00454 0.00454 0.94687 D38 -3.12796 0.00000 0.00000 0.00479 0.00479 -3.12318 D39 0.92668 0.00000 0.00000 0.00493 0.00493 0.93161 D40 -1.18094 0.00001 0.00000 0.00454 0.00454 -1.17640 D41 1.10606 0.00001 0.00000 0.00474 0.00474 1.11080 D42 -1.12248 0.00001 0.00000 0.00488 0.00488 -1.11760 D43 3.05308 0.00002 0.00000 0.00450 0.00450 3.05758 D44 2.72206 0.00000 0.00000 -0.00001 -0.00001 2.72205 D45 -1.54491 -0.00001 0.00000 -0.00002 -0.00002 -1.54493 D46 0.56211 -0.00001 0.00000 0.00008 0.00008 0.56219 D47 0.96518 0.00000 0.00000 0.00029 0.00029 0.96547 D48 2.98139 0.00000 0.00000 0.00028 0.00028 2.98167 D49 -1.19477 -0.00001 0.00000 0.00037 0.00037 -1.19440 D50 -0.80541 0.00000 0.00000 0.00176 0.00176 -0.80365 D51 1.21080 0.00000 0.00000 0.00176 0.00176 1.21256 D52 -2.96536 0.00000 0.00000 0.00185 0.00185 -2.96351 D53 0.00072 0.00000 0.00000 -0.00499 -0.00499 -0.00427 D54 1.77307 0.00000 0.00000 -0.00610 -0.00610 1.76697 D55 -1.86220 0.00000 0.00000 -0.00369 -0.00369 -1.86589 D56 -1.77163 0.00000 0.00000 -0.00547 -0.00547 -1.77710 D57 0.00072 0.00000 0.00000 -0.00658 -0.00658 -0.00586 D58 2.64863 0.00000 0.00000 -0.00416 -0.00416 2.64447 D59 1.86294 0.00000 0.00000 -0.00288 -0.00288 1.86006 D60 -2.64789 0.00000 0.00000 -0.00400 -0.00400 -2.65189 D61 0.00002 0.00000 0.00000 -0.00158 -0.00158 -0.00156 D62 1.94906 0.00000 0.00000 0.00234 0.00234 1.95140 D63 -1.20273 0.00000 0.00000 0.00251 0.00250 -1.20023 D64 -2.68766 0.00000 0.00000 0.00355 0.00355 -2.68411 D65 0.44373 0.00000 0.00000 0.00372 0.00372 0.44745 D66 -0.00564 0.00000 0.00000 0.00122 0.00122 -0.00442 D67 3.12576 0.00000 0.00000 0.00138 0.00138 3.12714 D68 -1.94938 0.00000 0.00000 0.00230 0.00230 -1.94708 D69 1.20228 0.00001 0.00000 0.00269 0.00269 1.20498 D70 0.00561 0.00000 0.00000 0.00145 0.00145 0.00706 D71 -3.12591 0.00000 0.00000 0.00185 0.00185 -3.12407 D72 2.68700 0.00000 0.00000 0.00357 0.00357 2.69058 D73 -0.44452 0.00000 0.00000 0.00397 0.00397 -0.44055 D74 0.00045 0.00000 0.00000 -0.00101 -0.00101 -0.00055 D75 2.16186 0.00000 0.00000 -0.00141 -0.00141 2.16044 D76 -2.09050 0.00000 0.00000 -0.00095 -0.00095 -2.09145 D77 -2.16080 0.00000 0.00000 -0.00094 -0.00094 -2.16174 D78 0.00061 0.00000 0.00000 -0.00135 -0.00135 -0.00074 D79 2.03143 0.00000 0.00000 -0.00089 -0.00089 2.03055 D80 2.09146 0.00000 0.00000 -0.00089 -0.00089 2.09058 D81 -2.03032 0.00000 0.00000 -0.00129 -0.00129 -2.03161 D82 0.00051 0.00000 0.00000 -0.00083 -0.00083 -0.00032 D83 -0.00914 0.00000 0.00000 -0.00068 -0.00068 -0.00982 D84 3.12448 0.00000 0.00000 -0.00099 -0.00099 3.12349 D85 0.00915 0.00000 0.00000 -0.00030 -0.00030 0.00884 D86 -3.12438 0.00000 0.00000 -0.00043 -0.00044 -3.12481 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.017003 0.001800 NO RMS Displacement 0.002992 0.001200 NO Predicted change in Energy=-1.995852D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140323 1.159018 -0.027043 2 6 0 -2.546277 1.815891 -1.186408 3 6 0 -2.545251 -0.898538 -1.182500 4 6 0 -2.139491 -0.237924 -0.025282 5 1 0 -1.680319 1.716106 0.803282 6 1 0 -1.678768 -0.792281 0.806485 7 6 0 -0.907138 1.163161 -2.435021 8 1 0 -1.289284 1.809267 -3.229475 9 6 0 -0.908312 -0.245245 -2.437433 10 1 0 -1.295999 -0.888397 -3.231449 11 1 0 -2.389065 -1.985438 -1.279603 12 1 0 -2.392359 2.902885 -1.286266 13 6 0 -3.606223 -0.304600 -2.044686 14 1 0 -3.509743 -0.689199 -3.094745 15 1 0 -4.598923 -0.672304 -1.660668 16 6 0 -3.606488 1.218474 -2.047173 17 1 0 -3.509365 1.599746 -3.098374 18 1 0 -4.599476 1.586961 -1.664659 19 8 0 0.913099 0.454956 -1.110061 20 6 0 0.245780 -0.683271 -1.604705 21 8 0 0.714763 -1.764158 -1.286045 22 6 0 0.246665 1.596103 -1.598788 23 8 0 0.715433 2.675094 -1.273501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392985 0.000000 3 C 2.394282 2.714433 0.000000 4 C 1.396944 2.394128 1.392913 0.000000 5 H 1.100632 2.172258 3.395261 2.171541 0.000000 6 H 2.171490 3.395108 2.172129 1.100642 2.508389 7 C 2.705387 2.161450 2.915961 3.047716 3.374931 8 H 3.376782 2.398790 3.619360 3.896241 4.052741 9 C 3.049555 2.914837 2.163613 2.708197 3.865893 10 H 3.895254 3.613663 2.399776 3.378476 4.817695 11 H 3.393874 3.805720 1.102349 2.165506 4.306060 12 H 2.165695 1.102369 3.805912 3.393922 2.506323 13 C 2.891699 2.521232 1.490567 2.496747 3.987891 14 H 3.834320 3.293250 2.151918 3.391585 4.932230 15 H 3.473785 3.260275 2.120706 2.985294 4.504863 16 C 2.496818 1.490594 2.521036 2.891578 3.476040 17 H 3.391399 2.151713 3.292645 3.833730 4.310669 18 H 2.985357 2.120557 3.260372 3.474089 3.824773 19 O 3.315421 3.718232 3.714482 3.312873 3.460809 20 C 3.402431 3.770459 2.830980 2.895242 3.907079 21 O 4.275694 4.843662 3.374568 3.473568 4.713167 22 C 2.891217 2.831764 3.767137 3.396073 3.081819 23 O 3.465182 3.374102 4.838511 4.265479 3.312448 6 7 8 9 10 6 H 0.000000 7 C 3.863486 0.000000 8 H 4.817542 1.092998 0.000000 9 C 3.378736 1.408409 2.234611 0.000000 10 H 4.057174 2.234816 2.697673 1.092889 0.000000 11 H 2.505975 3.666711 4.405825 2.561537 2.491584 12 H 4.306166 2.559718 2.487737 3.665829 4.399950 13 C 3.475930 3.097054 3.352665 2.726995 2.662022 14 H 4.310765 3.261906 3.345283 2.719669 2.226888 15 H 3.824727 4.194977 4.424145 3.795570 3.663790 16 C 3.987807 2.727632 2.667640 3.094338 3.343616 17 H 4.931612 2.720704 2.233796 3.256733 3.332800 18 H 4.505317 3.795580 3.668166 4.192714 4.415335 19 O 3.456374 2.360155 3.343136 2.360028 3.344397 20 C 3.087006 2.329797 3.347990 1.489036 2.250656 21 O 3.324487 3.538347 4.534587 2.503430 2.931674 22 C 3.898334 1.489289 2.250270 2.329776 3.349348 23 O 4.699067 2.503558 2.931617 3.538314 4.536285 11 12 13 14 15 11 H 0.000000 12 H 4.888328 0.000000 13 C 2.211796 3.512353 0.000000 14 H 2.496175 4.173992 1.122430 0.000000 15 H 2.598653 4.217947 1.126112 1.800882 0.000000 16 C 3.512311 2.211409 1.523075 2.178527 2.170105 17 H 4.173313 2.495918 2.178571 2.288948 2.901094 18 H 4.218556 2.597346 2.170017 2.900615 2.259268 19 O 4.109568 4.116972 4.677041 4.980922 5.652987 20 C 2.956981 4.463372 3.895497 4.040322 4.845038 21 O 3.111713 5.606737 4.623501 4.719468 5.437623 22 C 4.458294 2.961384 4.319287 4.644469 5.350628 23 O 5.599866 3.116155 5.305658 5.699781 6.292642 16 17 18 19 20 16 C 0.000000 17 H 1.122419 0.000000 18 H 1.126111 1.801123 0.000000 19 O 4.678440 4.982180 5.654865 0.000000 20 C 4.318839 4.641586 5.351080 1.409094 0.000000 21 O 5.305527 5.695932 6.294004 2.234899 1.220576 22 C 3.897491 4.044321 4.846598 1.408973 2.279381 23 O 4.625939 4.726040 5.439237 2.234905 3.407181 21 22 23 21 O 0.000000 22 C 3.407092 0.000000 23 O 4.439270 1.220565 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 0.848414 -0.704129 1.433644 2 6 0 1.306083 -1.357369 0.291618 3 6 0 1.301312 1.357037 0.302687 4 6 0 0.845665 0.692802 1.439078 5 1 0 0.352889 -1.264016 2.241339 6 1 0 0.347896 1.244349 2.251133 7 6 0 -0.277118 -0.703218 -1.026498 8 1 0 0.140624 -1.346709 -1.804994 9 6 0 -0.277692 0.705189 -1.025115 10 1 0 0.143868 1.350956 -1.799504 11 1 0 1.148142 2.444008 0.201662 12 1 0 1.158161 -2.444271 0.182166 13 6 0 2.400141 0.766710 -0.513327 14 1 0 2.349666 1.154040 -1.565600 15 1 0 3.374410 1.134560 -0.084824 16 6 0 2.402520 -0.756350 -0.519846 17 1 0 2.352461 -1.134886 -1.575322 18 1 0 3.378114 -1.124683 -0.094789 19 8 0 -2.155074 -0.000789 0.218575 20 6 0 -1.468041 1.139573 -0.243060 21 8 0 -1.952074 2.219030 0.057426 22 6 0 -1.466186 -1.139807 -0.243243 23 8 0 -1.947454 -2.220238 0.058136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576815 0.8579739 0.6509070 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 468.6130040213 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001128 -0.000108 -0.000437 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515036265059E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-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 0.000045406 0.000293118 0.000057044 2 6 -0.000060754 0.000079054 -0.000104060 3 6 -0.000032918 -0.000023989 -0.000124393 4 6 0.000009686 -0.000362146 0.000080393 5 1 0.000000455 0.000018491 0.000011205 6 1 0.000009972 -0.000011405 0.000007917 7 6 0.000028705 0.000056346 -0.000147463 8 1 -0.000063132 0.000001243 0.000038575 9 6 -0.000026863 -0.000028521 0.000042133 10 1 0.000067311 -0.000008210 -0.000028680 11 1 -0.000035692 -0.000004694 -0.000015622 12 1 -0.000009580 0.000010791 0.000023406 13 6 0.000006680 0.000046321 0.000044919 14 1 -0.000021739 0.000003661 0.000001701 15 1 0.000006519 0.000008987 0.000009514 16 6 0.000024424 -0.000053321 0.000039500 17 1 -0.000018205 -0.000014073 -0.000003871 18 1 0.000000289 -0.000003147 -0.000020236 19 8 -0.000017594 -0.000002215 -0.000016881 20 6 0.000045954 0.000049601 0.000074502 21 8 -0.000026144 0.000026183 0.000006223 22 6 0.000063347 -0.000063360 0.000036176 23 8 0.000003874 -0.000018714 -0.000012003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362146 RMS 0.000070474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306624 RMS 0.000032475 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 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06049 -0.00013 0.00415 0.00867 0.00971 Eigenvalues --- 0.01111 0.01312 0.01391 0.01890 0.02243 Eigenvalues --- 0.02371 0.02657 0.02823 0.03302 0.03588 Eigenvalues --- 0.03689 0.03757 0.04145 0.04201 0.04374 Eigenvalues --- 0.04540 0.04589 0.04926 0.05300 0.06216 Eigenvalues --- 0.06461 0.07314 0.07547 0.08019 0.08107 Eigenvalues --- 0.08753 0.09607 0.09861 0.10200 0.12276 Eigenvalues --- 0.13519 0.15652 0.16930 0.18057 0.28086 Eigenvalues --- 0.31643 0.32339 0.32443 0.33173 0.36688 Eigenvalues --- 0.37736 0.39549 0.39840 0.40397 0.41019 Eigenvalues --- 0.41626 0.41872 0.42497 0.43535 0.44417 Eigenvalues --- 0.45365 0.49108 0.49622 0.54784 0.61270 Eigenvalues --- 0.73012 1.19468 1.20697 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D6 1 0.55840 0.55768 0.14112 -0.13878 -0.13580 D34 D33 D64 D72 D3 1 0.13427 0.12479 -0.12428 0.12345 -0.12183 RFO step: Lambda0=3.041091677D-08 Lambda=-1.32594211D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06711911 RMS(Int)= 0.00247402 Iteration 2 RMS(Cart)= 0.00314378 RMS(Int)= 0.00059282 Iteration 3 RMS(Cart)= 0.00000474 RMS(Int)= 0.00059281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 0.00007 0.00000 0.00266 0.00262 2.63498 R2 2.63984 0.00031 0.00000 0.01303 0.01326 2.65311 R3 2.07989 0.00002 0.00000 0.00011 0.00011 2.08000 R4 4.08455 0.00005 0.00000 -0.00729 -0.00741 4.07714 R5 2.08318 0.00001 0.00000 -0.00021 -0.00021 2.08297 R6 2.81682 0.00001 0.00000 -0.00226 -0.00225 2.81457 R7 2.63222 0.00004 0.00000 0.00469 0.00496 2.63718 R8 4.08864 0.00004 0.00000 -0.00061 -0.00064 4.08800 R9 2.08314 0.00000 0.00000 -0.00144 -0.00144 2.08169 R10 2.81676 -0.00001 0.00000 -0.00246 -0.00244 2.81432 R11 2.07991 0.00002 0.00000 -0.00059 -0.00059 2.07933 R12 2.06547 -0.00001 0.00000 -0.00072 -0.00072 2.06475 R13 2.66151 0.00003 0.00000 0.00736 0.00673 2.66824 R14 2.81435 0.00004 0.00000 -0.00193 -0.00202 2.81233 R15 2.06526 0.00000 0.00000 -0.00147 -0.00147 2.06379 R16 2.81387 0.00003 0.00000 -0.00603 -0.00615 2.80772 R17 2.12109 0.00000 0.00000 -0.00078 -0.00078 2.12031 R18 2.12804 -0.00001 0.00000 0.00194 0.00194 2.12998 R19 2.87820 0.00000 0.00000 -0.00505 -0.00503 2.87316 R20 2.12106 0.00000 0.00000 0.00216 0.00216 2.12323 R21 2.12804 -0.00001 0.00000 -0.00147 -0.00147 2.12657 R22 2.66280 -0.00003 0.00000 -0.00085 -0.00058 2.66222 R23 2.66257 -0.00002 0.00000 -0.00052 -0.00024 2.66234 R24 2.30655 -0.00003 0.00000 0.00027 0.00027 2.30682 R25 2.30653 -0.00002 0.00000 -0.00007 -0.00007 2.30647 A1 2.06324 -0.00003 0.00000 0.00321 0.00230 2.06554 A2 2.10715 0.00000 0.00000 -0.00266 -0.00222 2.10493 A3 2.10012 0.00003 0.00000 -0.00130 -0.00084 2.09929 A4 1.68845 -0.00001 0.00000 -0.02128 -0.02106 1.66739 A5 2.09403 -0.00002 0.00000 -0.00627 -0.00591 2.08812 A6 2.09313 -0.00001 0.00000 0.01874 0.01763 2.11076 A7 1.71082 0.00002 0.00000 0.02310 0.02346 1.73428 A8 1.65567 0.00000 0.00000 -0.00906 -0.00948 1.64619 A9 2.02885 0.00003 0.00000 -0.00930 -0.00854 2.02031 A10 1.68935 0.00000 0.00000 -0.00645 -0.00612 1.68323 A11 2.09385 -0.00002 0.00000 0.00439 0.00441 2.09826 A12 2.09315 0.00000 0.00000 -0.01413 -0.01478 2.07837 A13 1.71068 0.00002 0.00000 0.00123 0.00157 1.71224 A14 1.65360 0.00000 0.00000 0.01874 0.01783 1.67143 A15 2.02949 0.00001 0.00000 0.00460 0.00523 2.03472 A16 2.06354 -0.00004 0.00000 -0.00521 -0.00580 2.05774 A17 2.10003 0.00003 0.00000 0.00177 0.00207 2.10209 A18 2.10703 0.00002 0.00000 0.00334 0.00363 2.11066 A19 1.54702 -0.00002 0.00000 -0.00104 -0.00061 1.54641 A20 1.87795 0.00001 0.00000 -0.01241 -0.01385 1.86410 A21 1.74708 0.00001 0.00000 0.02936 0.03021 1.77729 A22 2.20135 0.00000 0.00000 0.00020 0.00012 2.20147 A23 2.10268 0.00004 0.00000 -0.00257 -0.00269 2.09999 A24 1.86744 -0.00003 0.00000 -0.00437 -0.00417 1.86327 A25 1.87715 0.00002 0.00000 0.01392 0.01249 1.88964 A26 1.54612 0.00000 0.00000 0.01685 0.01748 1.56360 A27 1.74487 -0.00001 0.00000 -0.04480 -0.04407 1.70080 A28 2.20189 -0.00002 0.00000 -0.00475 -0.00513 2.19676 A29 1.86770 0.00000 0.00000 0.00133 0.00158 1.86928 A30 2.10381 0.00002 0.00000 0.00828 0.00843 2.11224 A31 1.92135 0.00000 0.00000 0.00920 0.01018 1.93153 A32 1.87560 -0.00002 0.00000 -0.00896 -0.00792 1.86768 A33 1.98180 0.00004 0.00000 0.00578 0.00245 1.98425 A34 1.85763 0.00001 0.00000 -0.00350 -0.00398 1.85365 A35 1.91892 -0.00003 0.00000 -0.00100 -0.00011 1.91881 A36 1.90385 0.00000 0.00000 -0.00244 -0.00143 1.90242 A37 1.98201 0.00003 0.00000 0.00147 -0.00175 1.98026 A38 1.92105 0.00001 0.00000 -0.00721 -0.00616 1.91489 A39 1.87537 -0.00001 0.00000 0.01087 0.01172 1.88709 A40 1.91899 -0.00003 0.00000 -0.00554 -0.00486 1.91413 A41 1.90373 0.00000 0.00000 0.00485 0.00598 1.90971 A42 1.85800 0.00000 0.00000 -0.00428 -0.00473 1.85327 A43 1.88437 0.00001 0.00000 -0.00129 -0.00122 1.88316 A44 1.90260 0.00001 0.00000 0.00127 0.00093 1.90352 A45 2.35224 -0.00001 0.00000 -0.00115 -0.00098 2.35126 A46 2.02831 0.00000 0.00000 -0.00009 0.00008 2.02839 A47 1.90262 0.00002 0.00000 0.00292 0.00263 1.90524 A48 2.35205 0.00000 0.00000 -0.00134 -0.00120 2.35085 A49 2.02848 -0.00001 0.00000 -0.00161 -0.00146 2.02702 D1 -1.15032 0.00000 0.00000 -0.00865 -0.00817 -1.15849 D2 -2.95363 -0.00001 0.00000 -0.02115 -0.02139 -2.97502 D3 0.58779 -0.00001 0.00000 -0.02807 -0.02865 0.55914 D4 1.82143 0.00001 0.00000 -0.01377 -0.01323 1.80821 D5 0.01812 0.00000 0.00000 -0.02627 -0.02645 -0.00832 D6 -2.72364 0.00000 0.00000 -0.03319 -0.03371 -2.75735 D7 -0.00059 0.00000 0.00000 -0.02567 -0.02566 -0.02624 D8 2.97243 0.00000 0.00000 -0.02602 -0.02600 2.94643 D9 -2.97305 0.00000 0.00000 -0.02043 -0.02047 -2.99353 D10 -0.00003 0.00000 0.00000 -0.02078 -0.02082 -0.02085 D11 -3.04723 0.00001 0.00000 0.07053 0.07024 -2.97699 D12 1.00761 0.00002 0.00000 0.07338 0.07322 1.08083 D13 -0.94003 0.00005 0.00000 0.07001 0.07000 -0.87004 D14 -0.92397 -0.00001 0.00000 0.06418 0.06411 -0.85985 D15 3.13088 0.00000 0.00000 0.06703 0.06709 -3.08522 D16 1.18324 0.00003 0.00000 0.06367 0.06387 1.24710 D17 1.12503 0.00002 0.00000 0.05672 0.05730 1.18232 D18 -1.10331 0.00003 0.00000 0.05957 0.06027 -1.04304 D19 -3.05096 0.00006 0.00000 0.05620 0.05705 -2.99391 D20 -0.56160 -0.00001 0.00000 0.11948 0.11931 -0.44229 D21 -2.72148 0.00000 0.00000 0.13122 0.13160 -2.58988 D22 1.54534 0.00000 0.00000 0.13404 0.13398 1.67932 D23 1.19517 -0.00003 0.00000 0.09278 0.09204 1.28721 D24 -0.96471 -0.00001 0.00000 0.10452 0.10433 -0.86037 D25 -2.98107 -0.00001 0.00000 0.10734 0.10671 -2.87436 D26 2.96540 0.00000 0.00000 0.11245 0.11203 3.07743 D27 0.80552 0.00001 0.00000 0.12419 0.12432 0.92984 D28 -1.21085 0.00001 0.00000 0.12700 0.12670 -1.08415 D29 1.14899 0.00000 0.00000 0.00759 0.00707 1.15606 D30 -1.82333 0.00000 0.00000 0.00811 0.00758 -1.81575 D31 2.95265 0.00001 0.00000 0.00618 0.00624 2.95889 D32 -0.01967 0.00001 0.00000 0.00670 0.00675 -0.01291 D33 -0.58725 0.00000 0.00000 -0.00746 -0.00694 -0.59419 D34 2.72362 0.00000 0.00000 -0.00694 -0.00643 2.71719 D35 -0.99991 -0.00006 0.00000 0.05934 0.05935 -0.94056 D36 3.05488 -0.00004 0.00000 0.05505 0.05506 3.10994 D37 0.94687 -0.00005 0.00000 0.04682 0.04679 0.99366 D38 -3.12318 -0.00004 0.00000 0.05606 0.05590 -3.06728 D39 0.93161 -0.00002 0.00000 0.05176 0.05161 0.98322 D40 -1.17640 -0.00004 0.00000 0.04354 0.04334 -1.13306 D41 1.11080 -0.00005 0.00000 0.04736 0.04654 1.15734 D42 -1.11760 -0.00003 0.00000 0.04307 0.04225 -1.07534 D43 3.05758 -0.00005 0.00000 0.03484 0.03398 3.09156 D44 2.72205 0.00002 0.00000 0.11264 0.11216 2.83421 D45 -1.54493 0.00001 0.00000 0.10833 0.10830 -1.43662 D46 0.56219 0.00003 0.00000 0.10266 0.10256 0.66475 D47 0.96547 0.00002 0.00000 0.11164 0.11167 1.07714 D48 2.98167 0.00002 0.00000 0.10732 0.10782 3.08949 D49 -1.19440 0.00003 0.00000 0.10166 0.10207 -1.09233 D50 -0.80365 0.00000 0.00000 0.09965 0.09947 -0.70417 D51 1.21256 -0.00001 0.00000 0.09533 0.09562 1.30818 D52 -2.96351 0.00001 0.00000 0.08967 0.08987 -2.87364 D53 -0.00427 0.00001 0.00000 -0.07818 -0.07834 -0.08261 D54 1.76697 0.00002 0.00000 -0.04682 -0.04743 1.71954 D55 -1.86589 0.00001 0.00000 -0.03398 -0.03441 -1.90030 D56 -1.77710 0.00003 0.00000 -0.06685 -0.06643 -1.84353 D57 -0.00586 0.00003 0.00000 -0.03549 -0.03552 -0.04138 D58 2.64447 0.00003 0.00000 -0.02265 -0.02251 2.62196 D59 1.86006 0.00002 0.00000 -0.05205 -0.05182 1.80824 D60 -2.65189 0.00002 0.00000 -0.02069 -0.02091 -2.67280 D61 -0.00156 0.00002 0.00000 -0.00786 -0.00790 -0.00946 D62 1.95140 -0.00001 0.00000 -0.00391 -0.00492 1.94648 D63 -1.20023 0.00000 0.00000 -0.00763 -0.00846 -1.20869 D64 -2.68411 -0.00001 0.00000 0.01202 0.01199 -2.67212 D65 0.44745 -0.00001 0.00000 0.00830 0.00845 0.45590 D66 -0.00442 -0.00002 0.00000 -0.00078 -0.00060 -0.00501 D67 3.12714 -0.00001 0.00000 -0.00450 -0.00414 3.12300 D68 -1.94708 -0.00003 0.00000 0.01642 0.01722 -1.92986 D69 1.20498 -0.00002 0.00000 0.01185 0.01253 1.21751 D70 0.00706 -0.00001 0.00000 0.01407 0.01395 0.02101 D71 -3.12407 0.00000 0.00000 0.00950 0.00926 -3.11481 D72 2.69058 -0.00003 0.00000 0.02178 0.02174 2.71232 D73 -0.44055 -0.00002 0.00000 0.01721 0.01705 -0.42350 D74 -0.00055 0.00000 0.00000 -0.14731 -0.14737 -0.14792 D75 2.16044 0.00001 0.00000 -0.15995 -0.16036 2.00008 D76 -2.09145 -0.00001 0.00000 -0.16545 -0.16538 -2.25683 D77 -2.16174 -0.00001 0.00000 -0.16282 -0.16249 -2.32423 D78 -0.00074 0.00000 0.00000 -0.17546 -0.17548 -0.17623 D79 2.03055 -0.00002 0.00000 -0.18096 -0.18050 1.85005 D80 2.09058 0.00000 0.00000 -0.15663 -0.15682 1.93376 D81 -2.03161 0.00001 0.00000 -0.16927 -0.16982 -2.20143 D82 -0.00032 -0.00001 0.00000 -0.17477 -0.17483 -0.17515 D83 -0.00982 0.00000 0.00000 -0.01452 -0.01427 -0.02409 D84 3.12349 -0.00001 0.00000 -0.01092 -0.01056 3.11293 D85 0.00884 0.00001 0.00000 0.00962 0.00933 0.01817 D86 -3.12481 0.00000 0.00000 0.01256 0.01214 -3.11267 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.304368 0.001800 NO RMS Displacement 0.067040 0.001200 NO Predicted change in Energy=-3.871327D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147678 1.174667 -0.039149 2 6 0 -2.576150 1.816756 -1.200355 3 6 0 -2.517215 -0.901757 -1.181137 4 6 0 -2.100510 -0.228485 -0.031970 5 1 0 -1.700988 1.749229 0.786601 6 1 0 -1.600228 -0.765280 0.787969 7 6 0 -0.894494 1.208175 -2.407252 8 1 0 -1.240742 1.891282 -3.186540 9 6 0 -0.922013 -0.202385 -2.464088 10 1 0 -1.327488 -0.802005 -3.281860 11 1 0 -2.337687 -1.983564 -1.285778 12 1 0 -2.473311 2.910702 -1.287987 13 6 0 -3.625417 -0.328437 -1.994240 14 1 0 -3.636929 -0.779133 -3.021695 15 1 0 -4.590575 -0.640705 -1.502915 16 6 0 -3.588683 1.188273 -2.093727 17 1 0 -3.396356 1.492958 -3.157951 18 1 0 -4.598920 1.605365 -1.825724 19 8 0 0.890812 0.407520 -1.085228 20 6 0 0.214765 -0.694970 -1.643937 21 8 0 0.663846 -1.797111 -1.372341 22 6 0 0.255126 1.580254 -1.538497 23 8 0 0.743772 2.634959 -1.166318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394370 0.000000 3 C 2.398381 2.719219 0.000000 4 C 1.403963 2.402992 1.395537 0.000000 5 H 1.100688 2.172202 3.400874 2.177390 0.000000 6 H 2.178811 3.401877 2.176435 1.100332 2.516527 7 C 2.679460 2.157530 2.930596 3.026620 3.338243 8 H 3.352930 2.394535 3.667709 3.896656 4.002231 9 C 3.046122 2.900021 2.163274 2.702728 3.870733 10 H 3.885243 3.570676 2.416286 3.389435 4.816707 11 H 3.400678 3.808753 1.101584 2.169929 4.316698 12 H 2.163204 1.102258 3.814209 3.401625 2.499883 13 C 2.874964 2.516559 1.489276 2.487135 3.969030 14 H 3.864038 3.343826 2.157881 3.406208 4.964232 15 H 3.377268 3.191954 2.114358 2.921307 4.393561 16 C 2.509577 1.489406 2.519739 2.910792 3.489177 17 H 3.374527 2.147037 3.227281 3.796623 4.301097 18 H 3.063648 2.127762 3.321844 3.580868 3.904222 19 O 3.303818 3.744198 3.652130 3.234480 3.467182 20 C 3.413506 3.780838 2.778608 2.859466 3.943568 21 O 4.302736 4.856665 3.310192 3.449471 4.778075 22 C 2.861121 2.861188 3.738176 3.330193 3.043191 23 O 3.429788 3.419429 4.810677 4.192373 3.251963 6 7 8 9 10 6 H 0.000000 7 C 3.821259 0.000000 8 H 4.794087 1.092617 0.000000 9 C 3.369377 1.411972 2.237625 0.000000 10 H 4.079122 2.234557 2.696369 1.092110 0.000000 11 H 2.515648 3.678003 4.453159 2.562254 2.530006 12 H 4.310999 2.577599 2.482528 3.671655 4.367222 13 C 3.468848 3.160648 3.469209 2.746824 2.676324 14 H 4.319940 3.442076 3.591658 2.830960 2.324162 15 H 3.769064 4.230508 4.524039 3.817634 3.720000 16 C 4.009301 2.712443 2.683522 3.030218 3.238188 17 H 4.888353 2.627540 2.192294 3.078637 3.092316 18 H 4.630713 3.770770 3.634684 4.146699 4.314861 19 O 3.330106 2.361379 3.340746 2.357875 3.347983 20 C 3.035343 2.331323 3.344671 1.485784 2.252286 21 O 3.295094 3.539945 4.530234 2.500003 2.932901 22 C 3.788972 1.488222 2.247311 2.328128 3.349498 23 O 4.568938 2.501908 2.927908 3.536887 4.536337 11 12 13 14 15 11 H 0.000000 12 H 4.896146 0.000000 13 C 2.213507 3.509725 0.000000 14 H 2.480341 4.239651 1.122017 0.000000 15 H 2.631716 4.140229 1.127138 1.798692 0.000000 16 C 3.504044 2.204549 1.520413 2.175807 2.167488 17 H 4.088034 2.521662 2.173516 2.288851 2.952595 18 H 4.276112 2.551721 2.171565 2.835772 2.269164 19 O 4.022525 4.198137 4.665218 5.065421 5.596324 20 C 2.881626 4.511466 3.873508 4.091559 4.807716 21 O 3.008565 5.657948 4.576193 4.717342 5.381754 22 C 4.414448 3.045852 4.348497 4.786928 5.330549 23 O 5.553415 3.231170 5.343874 5.855680 6.268854 16 17 18 19 20 16 C 0.000000 17 H 1.123563 0.000000 18 H 1.125331 1.798228 0.000000 19 O 4.657523 4.884072 5.667479 0.000000 20 C 4.267919 4.485473 5.338179 1.408786 0.000000 21 O 5.245657 5.522518 6.283240 2.234803 1.220719 22 C 3.903434 3.995444 4.862601 1.408848 2.278023 23 O 4.660811 4.734071 5.480806 2.233759 3.405347 21 22 23 21 O 0.000000 22 C 3.406062 0.000000 23 O 4.437576 1.220530 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 0.839991 -0.776950 1.400035 2 6 0 1.327722 -1.377974 0.240226 3 6 0 1.271428 1.338239 0.355014 4 6 0 0.794352 0.625167 1.455673 5 1 0 0.350004 -1.379578 2.179949 6 1 0 0.252606 1.133544 2.267335 7 6 0 -0.287762 -0.720735 -1.029887 8 1 0 0.097844 -1.376306 -1.814328 9 6 0 -0.255461 0.690862 -1.033968 10 1 0 0.192984 1.318375 -1.807162 11 1 0 1.099031 2.423694 0.280487 12 1 0 1.228169 -2.467698 0.107695 13 6 0 2.419857 0.791165 -0.419431 14 1 0 2.485641 1.278703 -1.427847 15 1 0 3.358427 1.082356 0.132597 16 6 0 2.386384 -0.720826 -0.575691 17 1 0 2.249539 -0.986188 -1.658859 18 1 0 3.380686 -1.150579 -0.270657 19 8 0 -2.138668 0.037280 0.225370 20 6 0 -1.432902 1.157090 -0.256911 21 8 0 -1.894118 2.250117 0.030710 22 6 0 -1.481700 -1.120318 -0.236382 23 8 0 -1.990511 -2.186227 0.071260 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2596905 0.8644719 0.6541579 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 469.1520948045 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009178 0.002760 0.004401 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509705416205E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.000855548 -0.006732816 -0.001202243 2 6 0.001381170 -0.000642812 0.002841672 3 6 0.001103921 0.002570219 0.002389642 4 6 -0.001212150 0.006252158 -0.002226621 5 1 -0.000281061 -0.000297758 -0.000031653 6 1 -0.000248046 0.000310758 -0.000079356 7 6 -0.000299682 -0.003520286 -0.001017734 8 1 -0.000174698 0.000204969 -0.000176007 9 6 -0.001239032 0.002978333 -0.000724888 10 1 -0.000387522 -0.000309283 0.000068421 11 1 0.000207530 -0.000240169 0.000039903 12 1 0.000857451 0.000230407 -0.000358258 13 6 -0.001987155 -0.001512777 -0.000604584 14 1 0.001086108 0.000002740 -0.000034507 15 1 -0.000099182 -0.000079472 -0.000083034 16 6 0.000044231 0.000363532 -0.000790674 17 1 -0.000471566 0.000363165 -0.000056151 18 1 -0.000032001 -0.000344125 0.000704990 19 8 0.000393980 0.000291840 -0.000366023 20 6 0.000906819 -0.000776174 0.000521315 21 8 0.000311163 -0.000452720 0.000206209 22 6 0.000889775 0.000997018 0.000748248 23 8 0.000105495 0.000343254 0.000231331 ------------------------------------------------------------------- Cartesian Forces: Max 0.006732816 RMS 0.001511282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006579151 RMS 0.000714684 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 --- -0.06046 0.00122 0.00419 0.00871 0.00971 Eigenvalues --- 0.01111 0.01318 0.01393 0.01890 0.02243 Eigenvalues --- 0.02377 0.02656 0.02823 0.03302 0.03588 Eigenvalues --- 0.03693 0.03756 0.04142 0.04200 0.04374 Eigenvalues --- 0.04539 0.04587 0.04927 0.05301 0.06229 Eigenvalues --- 0.06456 0.07313 0.07540 0.08018 0.08106 Eigenvalues --- 0.08741 0.09587 0.09854 0.10198 0.12256 Eigenvalues --- 0.13503 0.15635 0.16926 0.18001 0.28086 Eigenvalues --- 0.31634 0.32337 0.32443 0.33160 0.36713 Eigenvalues --- 0.37712 0.39528 0.39802 0.40377 0.41007 Eigenvalues --- 0.41626 0.41870 0.42489 0.43524 0.44402 Eigenvalues --- 0.45367 0.49098 0.49581 0.54783 0.61325 Eigenvalues --- 0.73006 1.19465 1.20698 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D6 1 0.55926 0.55643 0.14137 -0.13786 -0.13708 D34 D72 D33 D64 D3 1 0.13318 0.12500 0.12390 -0.12343 -0.12299 RFO step: Lambda0=2.179406145D-07 Lambda=-7.86161471D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04246631 RMS(Int)= 0.00097416 Iteration 2 RMS(Cart)= 0.00123643 RMS(Int)= 0.00023101 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00023101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 -0.00154 0.00000 -0.00254 -0.00258 2.63239 R2 2.65311 -0.00658 0.00000 -0.01406 -0.01398 2.63913 R3 2.08000 -0.00029 0.00000 -0.00001 -0.00001 2.07999 R4 4.07714 0.00033 0.00000 0.00735 0.00729 4.08444 R5 2.08297 0.00034 0.00000 0.00033 0.00033 2.08329 R6 2.81457 0.00064 0.00000 0.00279 0.00279 2.81736 R7 2.63718 -0.00197 0.00000 -0.00462 -0.00451 2.63268 R8 4.08800 0.00013 0.00000 0.00003 0.00004 4.08804 R9 2.08169 0.00027 0.00000 0.00124 0.00124 2.08293 R10 2.81432 -0.00011 0.00000 0.00237 0.00238 2.81670 R11 2.07933 -0.00032 0.00000 0.00046 0.00046 2.07978 R12 2.06475 0.00031 0.00000 0.00080 0.00080 2.06555 R13 2.66824 -0.00188 0.00000 -0.00570 -0.00590 2.66234 R14 2.81233 0.00163 0.00000 0.00226 0.00223 2.81456 R15 2.06379 0.00026 0.00000 0.00132 0.00132 2.06511 R16 2.80772 0.00195 0.00000 0.00519 0.00515 2.81288 R17 2.12031 0.00002 0.00000 0.00017 0.00017 2.12047 R18 2.12998 0.00007 0.00000 -0.00151 -0.00151 2.12847 R19 2.87316 -0.00029 0.00000 0.00471 0.00471 2.87787 R20 2.12323 0.00007 0.00000 -0.00160 -0.00160 2.12162 R21 2.12657 0.00007 0.00000 0.00097 0.00097 2.12754 R22 2.66222 0.00012 0.00000 0.00051 0.00061 2.66283 R23 2.66234 -0.00031 0.00000 -0.00004 0.00007 2.66240 R24 2.30682 0.00057 0.00000 -0.00016 -0.00016 2.30667 R25 2.30647 0.00041 0.00000 0.00004 0.00004 2.30651 A1 2.06554 0.00054 0.00000 -0.00036 -0.00074 2.06480 A2 2.10493 -0.00007 0.00000 0.00062 0.00080 2.10573 A3 2.09929 -0.00048 0.00000 0.00042 0.00061 2.09990 A4 1.66739 0.00020 0.00000 0.01688 0.01693 1.68432 A5 2.08812 0.00053 0.00000 0.00443 0.00461 2.09273 A6 2.11076 -0.00034 0.00000 -0.01164 -0.01205 2.09871 A7 1.73428 -0.00045 0.00000 -0.01893 -0.01876 1.71552 A8 1.64619 0.00025 0.00000 0.00368 0.00354 1.64973 A9 2.02031 -0.00020 0.00000 0.00613 0.00639 2.02670 A10 1.68323 -0.00002 0.00000 0.00759 0.00772 1.69095 A11 2.09826 0.00031 0.00000 -0.00286 -0.00286 2.09540 A12 2.07837 0.00013 0.00000 0.00920 0.00899 2.08736 A13 1.71224 -0.00035 0.00000 -0.00424 -0.00409 1.70816 A14 1.67143 0.00060 0.00000 -0.01138 -0.01179 1.65964 A15 2.03472 -0.00053 0.00000 -0.00320 -0.00300 2.03173 A16 2.05774 0.00111 0.00000 0.00494 0.00473 2.06247 A17 2.10209 -0.00079 0.00000 -0.00202 -0.00191 2.10018 A18 2.11066 -0.00032 0.00000 -0.00266 -0.00255 2.10811 A19 1.54641 0.00016 0.00000 -0.00112 -0.00097 1.54545 A20 1.86410 -0.00042 0.00000 0.00879 0.00821 1.87231 A21 1.77729 -0.00006 0.00000 -0.01761 -0.01726 1.76003 A22 2.20147 0.00035 0.00000 0.00067 0.00066 2.20213 A23 2.09999 -0.00060 0.00000 0.00042 0.00036 2.10035 A24 1.86327 0.00037 0.00000 0.00327 0.00334 1.86661 A25 1.88964 -0.00024 0.00000 -0.00668 -0.00726 1.88238 A26 1.56360 -0.00024 0.00000 -0.01414 -0.01385 1.54974 A27 1.70080 0.00042 0.00000 0.03064 0.03091 1.73171 A28 2.19676 0.00059 0.00000 0.00414 0.00397 2.20073 A29 1.86928 -0.00022 0.00000 -0.00109 -0.00101 1.86827 A30 2.11224 -0.00033 0.00000 -0.00637 -0.00628 2.10596 A31 1.93153 0.00005 0.00000 -0.00790 -0.00755 1.92398 A32 1.86768 0.00029 0.00000 0.00434 0.00475 1.87243 A33 1.98425 -0.00121 0.00000 -0.00193 -0.00319 1.98106 A34 1.85365 0.00005 0.00000 0.00541 0.00523 1.85888 A35 1.91881 0.00065 0.00000 0.00046 0.00076 1.91958 A36 1.90242 0.00024 0.00000 0.00039 0.00080 1.90322 A37 1.98026 -0.00046 0.00000 0.00323 0.00199 1.98225 A38 1.91489 0.00002 0.00000 0.00348 0.00389 1.91878 A39 1.88709 0.00022 0.00000 -0.00831 -0.00800 1.87909 A40 1.91413 0.00044 0.00000 0.00353 0.00376 1.91789 A41 1.90971 -0.00019 0.00000 -0.00591 -0.00544 1.90427 A42 1.85327 -0.00001 0.00000 0.00382 0.00365 1.85693 A43 1.88316 -0.00018 0.00000 0.00123 0.00124 1.88440 A44 1.90352 0.00008 0.00000 -0.00089 -0.00102 1.90251 A45 2.35126 0.00013 0.00000 0.00112 0.00119 2.35245 A46 2.02839 -0.00020 0.00000 -0.00025 -0.00019 2.02820 A47 1.90524 -0.00003 0.00000 -0.00221 -0.00232 1.90292 A48 2.35085 0.00004 0.00000 0.00108 0.00114 2.35199 A49 2.02702 -0.00001 0.00000 0.00115 0.00121 2.02823 D1 -1.15849 0.00000 0.00000 0.00760 0.00782 -1.15067 D2 -2.97502 0.00028 0.00000 0.01847 0.01837 -2.95665 D3 0.55914 0.00036 0.00000 0.02025 0.02001 0.57915 D4 1.80821 -0.00009 0.00000 0.01208 0.01232 1.82052 D5 -0.00832 0.00018 0.00000 0.02295 0.02287 0.01454 D6 -2.75735 0.00026 0.00000 0.02473 0.02451 -2.73284 D7 -0.02624 -0.00009 0.00000 0.01577 0.01576 -0.01048 D8 2.94643 -0.00011 0.00000 0.01729 0.01729 2.96372 D9 -2.99353 -0.00004 0.00000 0.01128 0.01126 -2.98226 D10 -0.02085 -0.00005 0.00000 0.01280 0.01279 -0.00806 D11 -2.97699 -0.00058 0.00000 -0.04599 -0.04610 -3.02309 D12 1.08083 -0.00093 0.00000 -0.04807 -0.04812 1.03271 D13 -0.87004 -0.00116 0.00000 -0.04751 -0.04750 -0.91753 D14 -0.85985 -0.00008 0.00000 -0.04119 -0.04125 -0.90110 D15 -3.08522 -0.00043 0.00000 -0.04326 -0.04327 -3.12849 D16 1.24710 -0.00066 0.00000 -0.04271 -0.04265 1.20446 D17 1.18232 -0.00030 0.00000 -0.03727 -0.03706 1.14526 D18 -1.04304 -0.00065 0.00000 -0.03934 -0.03909 -1.08213 D19 -2.99391 -0.00088 0.00000 -0.03878 -0.03846 -3.03237 D20 -0.44229 0.00006 0.00000 -0.07503 -0.07510 -0.51739 D21 -2.58988 -0.00020 0.00000 -0.08453 -0.08438 -2.67425 D22 1.67932 -0.00032 0.00000 -0.08633 -0.08635 1.59297 D23 1.28721 0.00039 0.00000 -0.05486 -0.05518 1.23203 D24 -0.86037 0.00013 0.00000 -0.06436 -0.06447 -0.92484 D25 -2.87436 0.00001 0.00000 -0.06616 -0.06643 -2.94080 D26 3.07743 -0.00002 0.00000 -0.07315 -0.07334 3.00409 D27 0.92984 -0.00028 0.00000 -0.08265 -0.08262 0.84722 D28 -1.08415 -0.00040 0.00000 -0.08445 -0.08459 -1.16873 D29 1.15606 0.00013 0.00000 -0.00609 -0.00631 1.14975 D30 -1.81575 0.00019 0.00000 -0.00769 -0.00791 -1.82366 D31 2.95889 -0.00022 0.00000 -0.00710 -0.00707 2.95182 D32 -0.01291 -0.00017 0.00000 -0.00870 -0.00867 -0.02158 D33 -0.59419 -0.00058 0.00000 0.00073 0.00093 -0.59326 D34 2.71719 -0.00053 0.00000 -0.00086 -0.00067 2.71652 D35 -0.94056 0.00075 0.00000 -0.03456 -0.03457 -0.97512 D36 3.10994 0.00027 0.00000 -0.03155 -0.03157 3.07837 D37 0.99366 0.00061 0.00000 -0.02518 -0.02517 0.96849 D38 -3.06728 0.00051 0.00000 -0.03247 -0.03252 -3.09980 D39 0.98322 0.00004 0.00000 -0.02946 -0.02953 0.95369 D40 -1.13306 0.00038 0.00000 -0.02308 -0.02313 -1.15619 D41 1.15734 0.00100 0.00000 -0.02593 -0.02625 1.13110 D42 -1.07534 0.00052 0.00000 -0.02291 -0.02325 -1.09860 D43 3.09156 0.00086 0.00000 -0.01654 -0.01685 3.07471 D44 2.83421 -0.00010 0.00000 -0.06790 -0.06808 2.76613 D45 -1.43662 0.00015 0.00000 -0.06312 -0.06313 -1.49975 D46 0.66475 -0.00009 0.00000 -0.06083 -0.06083 0.60392 D47 1.07714 -0.00045 0.00000 -0.07198 -0.07195 1.00519 D48 3.08949 -0.00021 0.00000 -0.06720 -0.06699 3.02250 D49 -1.09233 -0.00045 0.00000 -0.06490 -0.06469 -1.15702 D50 -0.70417 -0.00026 0.00000 -0.06041 -0.06047 -0.76464 D51 1.30818 -0.00001 0.00000 -0.05563 -0.05552 1.25266 D52 -2.87364 -0.00025 0.00000 -0.05333 -0.05322 -2.92685 D53 -0.08261 0.00024 0.00000 0.04907 0.04898 -0.03363 D54 1.71954 0.00003 0.00000 0.02683 0.02657 1.74611 D55 -1.90030 -0.00004 0.00000 0.01769 0.01750 -1.88280 D56 -1.84353 0.00021 0.00000 0.04320 0.04335 -1.80018 D57 -0.04138 -0.00001 0.00000 0.02096 0.02094 -0.02044 D58 2.62196 -0.00008 0.00000 0.01182 0.01187 2.63383 D59 1.80824 0.00015 0.00000 0.03430 0.03437 1.84261 D60 -2.67280 -0.00007 0.00000 0.01206 0.01197 -2.66084 D61 -0.00946 -0.00014 0.00000 0.00292 0.00290 -0.00656 D62 1.94648 -0.00007 0.00000 0.00821 0.00780 1.95428 D63 -1.20869 -0.00013 0.00000 0.01045 0.01010 -1.19858 D64 -2.67212 -0.00007 0.00000 -0.00369 -0.00370 -2.67582 D65 0.45590 -0.00013 0.00000 -0.00146 -0.00140 0.45450 D66 -0.00501 0.00030 0.00000 0.00460 0.00468 -0.00034 D67 3.12300 0.00023 0.00000 0.00683 0.00698 3.12999 D68 -1.92986 0.00010 0.00000 -0.01379 -0.01348 -1.94334 D69 1.21751 0.00009 0.00000 -0.00998 -0.00972 1.20780 D70 0.02101 -0.00006 0.00000 -0.00953 -0.00957 0.01143 D71 -3.11481 -0.00007 0.00000 -0.00572 -0.00581 -3.12062 D72 2.71232 0.00018 0.00000 -0.01475 -0.01477 2.69755 D73 -0.42350 0.00017 0.00000 -0.01094 -0.01100 -0.43450 D74 -0.14792 0.00018 0.00000 0.09071 0.09064 -0.05728 D75 2.00008 0.00021 0.00000 0.10018 0.09999 2.10007 D76 -2.25683 0.00034 0.00000 0.10341 0.10340 -2.15343 D77 -2.32423 0.00050 0.00000 0.10223 0.10234 -2.22189 D78 -0.17623 0.00053 0.00000 0.11170 0.11169 -0.06453 D79 1.85005 0.00065 0.00000 0.11492 0.11510 1.96515 D80 1.93376 -0.00006 0.00000 0.09524 0.09515 2.02891 D81 -2.20143 -0.00003 0.00000 0.10471 0.10450 -2.09692 D82 -0.17515 0.00010 0.00000 0.10794 0.10791 -0.06724 D83 -0.02409 0.00025 0.00000 0.01237 0.01247 -0.01162 D84 3.11293 0.00025 0.00000 0.00935 0.00950 3.12243 D85 0.01817 -0.00033 0.00000 -0.01055 -0.01066 0.00752 D86 -3.11267 -0.00028 0.00000 -0.01232 -0.01249 -3.12516 Item Value Threshold Converged? Maximum Force 0.006579 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.188742 0.001800 NO RMS Displacement 0.042459 0.001200 NO Predicted change in Energy=-4.803361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.147975 1.163756 -0.028585 2 6 0 -2.557291 1.816198 -1.189289 3 6 0 -2.534718 -0.898495 -1.180054 4 6 0 -2.129836 -0.232688 -0.025218 5 1 0 -1.697446 1.727242 0.802687 6 1 0 -1.658299 -0.780404 0.804795 7 6 0 -0.901989 1.179580 -2.424724 8 1 0 -1.272122 1.840476 -3.212735 9 6 0 -0.914080 -0.229040 -2.447024 10 1 0 -1.311831 -0.856806 -3.248232 11 1 0 -2.366105 -1.983183 -1.279808 12 1 0 -2.417928 2.905524 -1.285736 13 6 0 -3.613968 -0.314747 -2.026309 14 1 0 -3.554907 -0.725756 -3.068760 15 1 0 -4.597423 -0.661699 -1.600769 16 6 0 -3.598775 1.207580 -2.065435 17 1 0 -3.464175 1.561125 -3.122495 18 1 0 -4.599849 1.594958 -1.725846 19 8 0 0.911911 0.437133 -1.109362 20 6 0 0.237727 -0.688319 -1.623578 21 8 0 0.700461 -1.777360 -1.323878 22 6 0 0.253085 1.590535 -1.579006 23 8 0 0.728470 2.660698 -1.234760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393002 0.000000 3 C 2.393394 2.714802 0.000000 4 C 1.396566 2.394935 1.393153 0.000000 5 H 1.100683 2.171454 3.395111 2.171108 0.000000 6 H 2.171190 3.395129 2.172943 1.100574 2.507952 7 C 2.700781 2.161390 2.921198 3.042982 3.368807 8 H 3.371035 2.397202 3.637017 3.897941 4.039471 9 C 3.051430 2.909473 2.163295 2.709837 3.873153 10 H 3.892035 3.596577 2.403029 3.383264 4.820367 11 H 3.393577 3.805265 1.102238 2.166576 4.307103 12 H 2.164962 1.102431 3.807278 3.394153 2.503788 13 C 2.885482 2.521526 1.490533 2.492738 3.980702 14 H 3.846086 3.314993 2.153563 3.396629 4.945246 15 H 3.435672 3.235958 2.118449 2.958952 4.460213 16 C 2.501100 1.490884 2.520252 2.897350 3.480118 17 H 3.385642 2.150532 3.269051 3.819863 4.307665 18 H 3.013024 2.123413 3.283286 3.511892 3.851612 19 O 3.325503 3.734110 3.697046 3.297917 3.482680 20 C 3.415518 3.778008 2.815553 2.892700 3.932759 21 O 4.294361 4.852290 3.355513 3.476077 4.749155 22 C 2.889816 2.846229 3.758493 3.378862 3.081513 23 O 3.459715 3.392856 4.828999 4.243181 3.302665 6 7 8 9 10 6 H 0.000000 7 C 3.852705 0.000000 8 H 4.812348 1.093043 0.000000 9 C 3.381152 1.408848 2.235487 0.000000 10 H 4.068526 2.234503 2.697808 1.092809 0.000000 11 H 2.508632 3.668451 4.421919 2.558864 2.500982 12 H 4.305046 2.564029 2.482039 3.665465 4.385198 13 C 3.472265 3.121951 3.396592 2.733814 2.662097 14 H 4.313297 3.329123 3.437642 2.758124 2.254057 15 H 3.799905 4.210159 4.462839 3.803992 3.680667 16 C 3.994465 2.720759 2.670238 3.068725 3.300123 17 H 4.916051 2.682771 2.211623 3.188093 3.239566 18 H 4.549638 3.786177 3.653065 4.175159 4.374914 19 O 3.428174 2.360432 3.341190 2.359527 3.345754 20 C 3.082270 2.330201 3.346621 1.488510 2.251449 21 O 3.330003 3.538813 4.532946 2.503097 2.932554 22 C 3.867460 1.489402 2.248954 2.329502 3.350336 23 O 4.658072 2.503621 2.930446 3.538098 4.537591 11 12 13 14 15 11 H 0.000000 12 H 4.888985 0.000000 13 C 2.213166 3.514129 0.000000 14 H 2.488919 4.202153 1.122106 0.000000 15 H 2.613066 4.192198 1.126340 1.801649 0.000000 16 C 3.509651 2.210282 1.522906 2.178617 2.169658 17 H 4.142870 2.505140 2.177834 2.289311 2.922473 18 H 4.241657 2.583033 2.170072 2.877679 2.260122 19 O 4.078280 4.148721 4.678643 5.014381 5.639297 20 C 2.928275 4.481333 3.890669 4.058821 4.835277 21 O 3.073781 5.626296 4.609440 4.717905 5.421156 22 C 4.440848 2.991574 4.334083 4.699507 5.347939 23 O 5.580685 3.156320 5.323212 5.760116 6.287878 16 17 18 19 20 16 C 0.000000 17 H 1.122715 0.000000 18 H 1.125847 1.800425 0.000000 19 O 4.674822 4.946332 5.665696 0.000000 20 C 4.302142 4.583758 5.350323 1.409108 0.000000 21 O 5.286133 5.632468 6.295029 2.234884 1.220636 22 C 3.901294 4.025077 4.855157 1.408883 2.279341 23 O 4.639679 4.727671 5.456001 2.234640 3.407040 21 22 23 21 O 0.000000 22 C 3.407044 0.000000 23 O 4.439041 1.220551 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 0.854910 -0.731742 1.422742 2 6 0 1.316103 -1.365038 0.270920 3 6 0 1.291110 1.349138 0.323650 4 6 0 0.835595 0.664459 1.448192 5 1 0 0.368156 -1.308802 2.223725 6 1 0 0.327078 1.198471 2.265201 7 6 0 -0.282893 -0.708252 -1.026557 8 1 0 0.122531 -1.356120 -1.807994 9 6 0 -0.270872 0.700543 -1.025196 10 1 0 0.161767 1.341382 -1.797452 11 1 0 1.126306 2.435314 0.234269 12 1 0 1.181997 -2.452636 0.150501 13 6 0 2.407486 0.779375 -0.483050 14 1 0 2.394696 1.207439 -1.520219 15 1 0 3.370711 1.119311 -0.008409 16 6 0 2.395193 -0.742105 -0.547771 17 1 0 2.308164 -1.078254 -1.615440 18 1 0 3.380405 -1.134990 -0.170238 19 8 0 -2.154240 0.012477 0.218532 20 6 0 -1.458623 1.146228 -0.246558 21 8 0 -1.935083 2.230195 0.050007 22 6 0 -1.474250 -1.133051 -0.240088 23 8 0 -1.963722 -2.208728 0.065004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579335 0.8583557 0.6511183 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 468.6536579979 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.005331 -0.002599 -0.003027 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) = -0.514490427372E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-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 -0.000109101 0.000696647 0.000098538 2 6 0.000050259 -0.000049780 -0.000259949 3 6 -0.000026834 0.000074695 -0.000238161 4 6 0.000041973 -0.000602262 0.000095489 5 1 -0.000004514 0.000025367 0.000042148 6 1 0.000014889 -0.000055627 0.000010270 7 6 -0.000040946 -0.000284199 -0.000139485 8 1 -0.000089202 -0.000014305 0.000020885 9 6 -0.000230762 0.000144144 -0.000029084 10 1 0.000022364 -0.000017731 -0.000001618 11 1 -0.000086799 -0.000027893 0.000037543 12 1 0.000093960 -0.000020644 -0.000051017 13 6 0.000033862 -0.000019261 0.000102245 14 1 0.000177666 0.000040601 -0.000015842 15 1 -0.000042337 -0.000070164 -0.000172228 16 6 0.000039697 0.000042679 0.000100455 17 1 -0.000199759 0.000085216 0.000000294 18 1 0.000040864 -0.000040246 0.000181419 19 8 0.000029601 0.000011048 0.000015214 20 6 0.000185583 0.000009925 0.000142917 21 8 -0.000037248 0.000010443 0.000004411 22 6 0.000148186 0.000067411 0.000061778 23 8 -0.000011403 -0.000006064 -0.000006221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696647 RMS 0.000147278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576260 RMS 0.000067227 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 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06046 0.00112 0.00416 0.00874 0.00948 Eigenvalues --- 0.01111 0.01317 0.01389 0.01887 0.02241 Eigenvalues --- 0.02383 0.02657 0.02823 0.03304 0.03582 Eigenvalues --- 0.03689 0.03760 0.04145 0.04201 0.04364 Eigenvalues --- 0.04540 0.04589 0.04927 0.05301 0.06231 Eigenvalues --- 0.06468 0.07314 0.07544 0.08022 0.08107 Eigenvalues --- 0.08751 0.09609 0.09863 0.10200 0.12273 Eigenvalues --- 0.13517 0.15650 0.16930 0.18052 0.28093 Eigenvalues --- 0.31649 0.32339 0.32443 0.33171 0.36731 Eigenvalues --- 0.37746 0.39547 0.39834 0.40401 0.41017 Eigenvalues --- 0.41626 0.41872 0.42497 0.43533 0.44423 Eigenvalues --- 0.45404 0.49107 0.49616 0.54787 0.61332 Eigenvalues --- 0.73014 1.19468 1.20699 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56445 0.55276 0.14356 -0.13518 -0.13507 D34 D64 D3 D33 D72 1 0.13036 -0.12442 -0.12346 0.12304 0.11918 RFO step: Lambda0=5.662411859D-11 Lambda=-1.22247184D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02856727 RMS(Int)= 0.00042540 Iteration 2 RMS(Cart)= 0.00055338 RMS(Int)= 0.00010437 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00010437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63239 0.00002 0.00000 0.00000 0.00002 2.63241 R2 2.63913 0.00058 0.00000 0.00416 0.00421 2.64334 R3 2.07999 0.00004 0.00000 -0.00012 -0.00012 2.07987 R4 4.08444 0.00003 0.00000 0.00326 0.00324 4.08768 R5 2.08329 0.00000 0.00000 -0.00011 -0.00011 2.08318 R6 2.81736 -0.00008 0.00000 -0.00122 -0.00123 2.81614 R7 2.63268 0.00006 0.00000 0.00009 0.00013 2.63280 R8 4.08804 -0.00005 0.00000 -0.00376 -0.00378 4.08425 R9 2.08293 0.00001 0.00000 0.00037 0.00037 2.08330 R10 2.81670 -0.00008 0.00000 -0.00042 -0.00040 2.81630 R11 2.07978 0.00004 0.00000 0.00011 0.00011 2.07990 R12 2.06555 0.00001 0.00000 -0.00024 -0.00024 2.06531 R13 2.66234 -0.00014 0.00000 -0.00113 -0.00127 2.66107 R14 2.81456 0.00017 0.00000 0.00001 -0.00001 2.81455 R15 2.06511 0.00000 0.00000 0.00022 0.00022 2.06533 R16 2.81288 0.00021 0.00000 0.00229 0.00227 2.81515 R17 2.12047 0.00001 0.00000 0.00076 0.00076 2.12124 R18 2.12847 -0.00001 0.00000 -0.00045 -0.00045 2.12803 R19 2.87787 0.00006 0.00000 -0.00013 -0.00011 2.87776 R20 2.12162 0.00000 0.00000 -0.00046 -0.00046 2.12116 R21 2.12754 0.00000 0.00000 0.00059 0.00059 2.12814 R22 2.66283 0.00002 0.00000 -0.00056 -0.00051 2.66232 R23 2.66240 0.00001 0.00000 0.00004 0.00009 2.66250 R24 2.30667 -0.00002 0.00000 -0.00019 -0.00019 2.30648 R25 2.30651 -0.00001 0.00000 -0.00001 -0.00001 2.30650 A1 2.06480 -0.00010 0.00000 -0.00228 -0.00241 2.06239 A2 2.10573 0.00005 0.00000 0.00235 0.00241 2.10814 A3 2.09990 0.00005 0.00000 -0.00001 0.00005 2.09995 A4 1.68432 0.00004 0.00000 0.00410 0.00414 1.68846 A5 2.09273 -0.00004 0.00000 0.00140 0.00142 2.09415 A6 2.09871 0.00001 0.00000 -0.00580 -0.00597 2.09274 A7 1.71552 0.00002 0.00000 -0.00435 -0.00429 1.71123 A8 1.64973 -0.00003 0.00000 0.00687 0.00676 1.65649 A9 2.02670 0.00001 0.00000 0.00181 0.00194 2.02864 A10 1.69095 0.00003 0.00000 -0.00223 -0.00220 1.68875 A11 2.09540 -0.00004 0.00000 -0.00202 -0.00199 2.09340 A12 2.08736 0.00003 0.00000 0.00608 0.00593 2.09329 A13 1.70816 0.00003 0.00000 0.00361 0.00367 1.71183 A14 1.65964 -0.00004 0.00000 -0.00357 -0.00368 1.65596 A15 2.03173 0.00001 0.00000 -0.00316 -0.00303 2.02869 A16 2.06247 -0.00007 0.00000 0.00044 0.00032 2.06278 A17 2.10018 0.00008 0.00000 0.00023 0.00028 2.10047 A18 2.10811 -0.00001 0.00000 -0.00116 -0.00110 2.10701 A19 1.54545 -0.00002 0.00000 -0.00007 0.00003 1.54548 A20 1.87231 0.00003 0.00000 0.00557 0.00530 1.87761 A21 1.76003 -0.00002 0.00000 -0.01535 -0.01520 1.74483 A22 2.20213 -0.00003 0.00000 0.00014 0.00010 2.20223 A23 2.10035 0.00001 0.00000 0.00315 0.00312 2.10346 A24 1.86661 0.00003 0.00000 0.00117 0.00121 1.86782 A25 1.88238 0.00006 0.00000 -0.00440 -0.00467 1.87771 A26 1.54974 -0.00005 0.00000 -0.00346 -0.00336 1.54638 A27 1.73171 0.00002 0.00000 0.01380 0.01396 1.74566 A28 2.20073 -0.00002 0.00000 0.00125 0.00122 2.20194 A29 1.86827 -0.00002 0.00000 -0.00124 -0.00120 1.86707 A30 2.10596 0.00004 0.00000 -0.00234 -0.00234 2.10362 A31 1.92398 -0.00002 0.00000 -0.00295 -0.00277 1.92121 A32 1.87243 0.00000 0.00000 0.00331 0.00346 1.87589 A33 1.98106 0.00002 0.00000 0.00146 0.00091 1.98197 A34 1.85888 0.00000 0.00000 -0.00174 -0.00182 1.85707 A35 1.91958 -0.00002 0.00000 -0.00084 -0.00070 1.91888 A36 1.90322 0.00002 0.00000 0.00071 0.00088 1.90410 A37 1.98225 0.00006 0.00000 0.00053 -0.00004 1.98221 A38 1.91878 -0.00001 0.00000 0.00240 0.00257 1.92135 A39 1.87909 -0.00004 0.00000 -0.00417 -0.00400 1.87509 A40 1.91789 -0.00004 0.00000 0.00073 0.00088 1.91877 A41 1.90427 0.00003 0.00000 -0.00010 0.00008 1.90434 A42 1.85693 0.00000 0.00000 0.00049 0.00040 1.85733 A43 1.88440 -0.00003 0.00000 -0.00020 -0.00019 1.88421 A44 1.90251 0.00002 0.00000 0.00049 0.00043 1.90294 A45 2.35245 -0.00003 0.00000 -0.00098 -0.00095 2.35150 A46 2.02820 0.00001 0.00000 0.00048 0.00051 2.02871 A47 1.90292 0.00001 0.00000 -0.00017 -0.00023 1.90269 A48 2.35199 -0.00001 0.00000 -0.00008 -0.00005 2.35194 A49 2.02823 0.00001 0.00000 0.00026 0.00030 2.02852 D1 -1.15067 0.00005 0.00000 0.00064 0.00073 -1.14994 D2 -2.95665 0.00001 0.00000 0.00288 0.00287 -2.95378 D3 0.57915 0.00004 0.00000 0.01001 0.00992 0.58907 D4 1.82052 0.00003 0.00000 0.00100 0.00109 1.82161 D5 0.01454 0.00000 0.00000 0.00324 0.00323 0.01777 D6 -2.73284 0.00003 0.00000 0.01036 0.01027 -2.72257 D7 -0.01048 0.00001 0.00000 0.01147 0.01146 0.00098 D8 2.96372 -0.00002 0.00000 0.00806 0.00805 2.97177 D9 -2.98226 0.00003 0.00000 0.01088 0.01087 -2.97139 D10 -0.00806 0.00000 0.00000 0.00747 0.00746 -0.00060 D11 -3.02309 0.00000 0.00000 -0.02784 -0.02789 -3.05098 D12 1.03271 0.00004 0.00000 -0.02912 -0.02913 1.00358 D13 -0.91753 0.00001 0.00000 -0.02593 -0.02592 -0.94345 D14 -0.90110 -0.00002 0.00000 -0.02638 -0.02639 -0.92749 D15 -3.12849 0.00002 0.00000 -0.02766 -0.02762 3.12707 D16 1.20446 -0.00002 0.00000 -0.02447 -0.02441 1.18004 D17 1.14526 -0.00001 0.00000 -0.02384 -0.02374 1.12152 D18 -1.08213 0.00003 0.00000 -0.02512 -0.02497 -1.10710 D19 -3.03237 -0.00001 0.00000 -0.02193 -0.02176 -3.05413 D20 -0.51739 -0.00013 0.00000 -0.04890 -0.04888 -0.56627 D21 -2.67425 -0.00011 0.00000 -0.05207 -0.05198 -2.72624 D22 1.59297 -0.00008 0.00000 -0.05160 -0.05159 1.54138 D23 1.23203 -0.00010 0.00000 -0.04100 -0.04109 1.19094 D24 -0.92484 -0.00008 0.00000 -0.04417 -0.04419 -0.96903 D25 -2.94080 -0.00005 0.00000 -0.04370 -0.04380 -2.98460 D26 3.00409 -0.00009 0.00000 -0.04203 -0.04207 2.96203 D27 0.84722 -0.00007 0.00000 -0.04520 -0.04517 0.80205 D28 -1.16873 -0.00005 0.00000 -0.04473 -0.04478 -1.21352 D29 1.14975 -0.00005 0.00000 0.00042 0.00033 1.15008 D30 -1.82366 -0.00002 0.00000 0.00371 0.00361 -1.82005 D31 2.95182 -0.00001 0.00000 0.00278 0.00279 2.95461 D32 -0.02158 0.00002 0.00000 0.00606 0.00607 -0.01551 D33 -0.59326 -0.00003 0.00000 0.00459 0.00466 -0.58860 D34 2.71652 0.00000 0.00000 0.00787 0.00794 2.72446 D35 -0.97512 -0.00008 0.00000 -0.03079 -0.03078 -1.00590 D36 3.07837 -0.00005 0.00000 -0.02980 -0.02976 3.04861 D37 0.96849 -0.00008 0.00000 -0.02781 -0.02781 0.94068 D38 -3.09980 -0.00005 0.00000 -0.02899 -0.02903 -3.12883 D39 0.95369 -0.00002 0.00000 -0.02800 -0.02801 0.92568 D40 -1.15619 -0.00005 0.00000 -0.02601 -0.02606 -1.18225 D41 1.13110 -0.00006 0.00000 -0.02565 -0.02580 1.10530 D42 -1.09860 -0.00003 0.00000 -0.02466 -0.02479 -1.12338 D43 3.07471 -0.00006 0.00000 -0.02268 -0.02283 3.05188 D44 2.76613 -0.00002 0.00000 -0.04558 -0.04565 2.72048 D45 -1.49975 -0.00003 0.00000 -0.04733 -0.04733 -1.54708 D46 0.60392 0.00001 0.00000 -0.04326 -0.04326 0.56065 D47 1.00519 -0.00004 0.00000 -0.04207 -0.04205 0.96314 D48 3.02250 -0.00005 0.00000 -0.04382 -0.04373 2.97877 D49 -1.15702 -0.00001 0.00000 -0.03975 -0.03967 -1.19668 D50 -0.76464 -0.00005 0.00000 -0.04368 -0.04371 -0.80836 D51 1.25266 -0.00006 0.00000 -0.04543 -0.04539 1.20727 D52 -2.92685 -0.00002 0.00000 -0.04136 -0.04132 -2.96818 D53 -0.03363 0.00004 0.00000 0.03514 0.03515 0.00151 D54 1.74611 0.00000 0.00000 0.02757 0.02747 1.77358 D55 -1.88280 0.00000 0.00000 0.02190 0.02184 -1.86096 D56 -1.80018 0.00006 0.00000 0.03067 0.03077 -1.76941 D57 -0.02044 0.00002 0.00000 0.02310 0.02309 0.00266 D58 2.63383 0.00002 0.00000 0.01743 0.01746 2.65129 D59 1.84261 0.00004 0.00000 0.02065 0.02072 1.86333 D60 -2.66084 0.00001 0.00000 0.01308 0.01305 -2.64779 D61 -0.00656 0.00001 0.00000 0.00741 0.00741 0.00085 D62 1.95428 0.00003 0.00000 -0.00644 -0.00662 1.94766 D63 -1.19858 0.00003 0.00000 -0.00538 -0.00553 -1.20411 D64 -2.67582 -0.00001 0.00000 -0.01502 -0.01504 -2.69086 D65 0.45450 -0.00001 0.00000 -0.01397 -0.01395 0.44055 D66 -0.00034 -0.00001 0.00000 -0.00670 -0.00667 -0.00701 D67 3.12999 -0.00001 0.00000 -0.00564 -0.00558 3.12441 D68 -1.94334 -0.00006 0.00000 -0.00614 -0.00596 -1.94930 D69 1.20780 -0.00005 0.00000 -0.00598 -0.00582 1.20197 D70 0.01143 0.00000 0.00000 -0.00583 -0.00586 0.00557 D71 -3.12062 0.00001 0.00000 -0.00566 -0.00572 -3.12634 D72 2.69755 -0.00002 0.00000 -0.00994 -0.00994 2.68761 D73 -0.43450 -0.00001 0.00000 -0.00977 -0.00980 -0.44430 D74 -0.05728 0.00007 0.00000 0.06099 0.06100 0.00372 D75 2.10007 0.00007 0.00000 0.06508 0.06502 2.16509 D76 -2.15343 0.00006 0.00000 0.06601 0.06605 -2.08738 D77 -2.22189 0.00010 0.00000 0.06446 0.06451 -2.15737 D78 -0.06453 0.00009 0.00000 0.06854 0.06854 0.00400 D79 1.96515 0.00009 0.00000 0.06948 0.06956 2.03471 D80 2.02891 0.00010 0.00000 0.06662 0.06659 2.09550 D81 -2.09692 0.00009 0.00000 0.07070 0.07061 -2.02631 D82 -0.06724 0.00009 0.00000 0.07164 0.07164 0.00440 D83 -0.01162 -0.00001 0.00000 0.00160 0.00166 -0.00996 D84 3.12243 -0.00002 0.00000 0.00146 0.00154 3.12396 D85 0.00752 0.00001 0.00000 0.00303 0.00297 0.01049 D86 -3.12516 0.00001 0.00000 0.00220 0.00211 -3.12304 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.129526 0.001800 NO RMS Displacement 0.028561 0.001200 NO Predicted change in Energy=-6.704089D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.138539 1.157960 -0.027118 2 6 0 -2.544995 1.815702 -1.185845 3 6 0 -2.545694 -0.898761 -1.185989 4 6 0 -2.139497 -0.240834 -0.027025 5 1 0 -1.676880 1.713301 0.803447 6 1 0 -1.678234 -0.797187 0.803097 7 6 0 -0.906944 1.160670 -2.437543 8 1 0 -1.292718 1.804855 -3.231688 9 6 0 -0.907062 -0.247506 -2.435767 10 1 0 -1.290921 -0.893378 -3.229484 11 1 0 -2.392584 -1.986115 -1.283870 12 1 0 -2.390270 2.902603 -1.285499 13 6 0 -3.606291 -0.302668 -2.046726 14 1 0 -3.508793 -0.683831 -3.098029 15 1 0 -4.599130 -0.672536 -1.665181 16 6 0 -3.607593 1.220176 -2.044353 17 1 0 -3.514956 1.604652 -3.094846 18 1 0 -4.599338 1.587429 -1.657304 19 8 0 0.911990 0.458767 -1.107246 20 6 0 0.245998 -0.681474 -1.598292 21 8 0 0.713717 -1.761108 -1.273731 22 6 0 0.246391 1.597530 -1.602513 23 8 0 0.715282 2.678060 -1.282617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393011 0.000000 3 C 2.395592 2.714463 0.000000 4 C 1.398794 2.395127 1.393220 0.000000 5 H 1.100622 2.172876 3.396403 2.173094 0.000000 6 H 2.173416 3.396226 2.172387 1.100633 2.510488 7 C 2.706840 2.163106 2.914300 3.048606 3.376716 8 H 3.376856 2.398706 3.614467 3.895092 4.054414 9 C 3.048518 2.915812 2.161294 2.705731 3.863921 10 H 3.896357 3.617773 2.397990 3.376632 4.817496 11 H 3.395464 3.806134 1.102435 2.165576 4.307528 12 H 2.165796 1.102372 3.805842 3.395267 2.507401 13 C 2.892498 2.520904 1.490323 2.496898 3.988764 14 H 3.834095 3.291356 2.151662 3.391502 4.931902 15 H 3.476848 3.261987 2.120708 2.986589 4.508423 16 C 2.496242 1.490235 2.520776 2.891274 3.475742 17 H 3.391903 2.151662 3.293976 3.835261 4.311265 18 H 2.982864 2.120072 3.258947 3.471480 3.822551 19 O 3.310782 3.714592 3.715462 3.311781 3.453527 20 C 3.396781 3.767711 2.830327 2.890265 3.898814 21 O 4.267361 4.839473 3.372700 3.465017 4.701185 22 C 2.891882 2.830732 3.768381 3.399148 3.082372 23 O 3.468614 3.373787 4.841173 4.271559 3.317358 6 7 8 9 10 6 H 0.000000 7 C 3.863914 0.000000 8 H 4.816506 1.092915 0.000000 9 C 3.374476 1.408178 2.234817 0.000000 10 H 4.052280 2.234665 2.698235 1.092926 0.000000 11 H 2.505848 3.666108 4.401722 2.560547 2.488604 12 H 4.307862 2.561599 2.489443 3.666908 4.404217 13 C 3.476124 3.095250 3.346403 2.727679 2.666232 14 H 4.310751 3.257000 3.335028 2.719922 2.231624 15 H 3.826168 4.193975 4.418571 3.795500 3.666069 16 C 3.987498 2.729770 2.666507 3.098413 3.352405 17 H 4.933186 2.725966 2.235430 3.265882 3.347329 18 H 4.502534 3.797983 3.668746 4.195938 4.424000 19 O 3.454865 2.360270 3.344539 2.360665 3.344399 20 C 3.079403 2.329617 3.349248 1.489711 2.251180 21 O 3.311161 3.538049 4.536019 2.503646 2.931979 22 C 3.902026 1.489396 2.250789 2.330005 3.348878 23 O 4.707065 2.503586 2.931455 3.538459 4.535451 11 12 13 14 15 11 H 0.000000 12 H 4.888719 0.000000 13 C 2.211115 3.511686 0.000000 14 H 2.496605 4.171196 1.122510 0.000000 15 H 2.596100 4.219578 1.126103 1.800560 0.000000 16 C 3.512106 2.210949 1.522847 2.178357 2.170086 17 H 4.175280 2.494660 2.178249 2.288494 2.899131 18 H 4.216567 2.597673 2.170313 2.902344 2.259978 19 O 4.114468 4.112059 4.677314 4.981171 5.653634 20 C 2.960247 4.460197 3.896757 4.043225 4.845598 21 O 3.114456 5.602239 4.624613 4.724212 5.437331 22 C 4.461864 2.959002 4.318707 4.641398 5.351280 23 O 5.604762 3.113661 5.305148 5.695686 6.294110 16 17 18 19 20 16 C 0.000000 17 H 1.122470 0.000000 18 H 1.126162 1.800752 0.000000 19 O 4.678091 4.986126 5.652537 0.000000 20 C 4.320348 4.648744 5.350578 1.408837 0.000000 21 O 5.306188 5.703199 6.291930 2.234921 1.220537 22 C 3.897539 4.046583 4.846049 1.408933 2.279008 23 O 4.625248 4.725599 5.438296 2.234885 3.406809 21 22 23 21 O 0.000000 22 C 3.406896 0.000000 23 O 4.439177 1.220548 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 0.844500 -0.697530 1.436818 2 6 0 1.302665 -1.357110 0.298610 3 6 0 1.303528 1.357350 0.294181 4 6 0 0.845534 0.701262 1.434730 5 1 0 0.345888 -1.251554 2.246641 6 1 0 0.347403 1.258929 2.242360 7 6 0 -0.277342 -0.704093 -1.026596 8 1 0 0.143753 -1.349536 -1.801545 9 6 0 -0.277221 0.704084 -1.027057 10 1 0 0.142016 1.348698 -1.803716 11 1 0 1.155043 2.444544 0.187777 12 1 0 1.152520 -2.444171 0.193821 13 6 0 2.401762 0.759902 -0.516992 14 1 0 2.351709 1.139390 -1.572223 15 1 0 3.376441 1.130389 -0.091729 16 6 0 2.402867 -0.762937 -0.512140 17 1 0 2.357589 -1.149086 -1.565126 18 1 0 3.376162 -1.129560 -0.080256 19 8 0 -2.154274 -0.000097 0.219354 20 6 0 -1.466786 1.139370 -0.243027 21 8 0 -1.948579 2.219512 0.058433 22 6 0 -1.467122 -1.139638 -0.243637 23 8 0 -1.950001 -2.219664 0.056545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578557 0.8582269 0.6509786 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 468.6266841156 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005211 0.000064 -0.000852 Ang= 0.61 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) = -0.515007937174E-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 -0.000003593 -0.001554935 -0.000168469 2 6 -0.000000576 0.000048466 0.000509555 3 6 -0.000046959 0.000031570 0.000618520 4 6 0.000027830 0.001382848 -0.000336130 5 1 -0.000031178 -0.000050321 -0.000064641 6 1 -0.000065032 0.000109127 0.000001525 7 6 0.000099513 0.000218460 -0.000019306 8 1 0.000030561 -0.000019616 -0.000021330 9 6 0.000344177 -0.000069978 0.000120157 10 1 0.000035946 -0.000018774 -0.000001439 11 1 0.000048941 0.000026545 -0.000026155 12 1 0.000062464 0.000002536 0.000014898 13 6 -0.000100624 0.000002790 -0.000164439 14 1 0.000016555 0.000018155 0.000008458 15 1 -0.000000371 0.000027803 0.000050136 16 6 -0.000077558 0.000009629 -0.000246121 17 1 0.000026716 -0.000014924 -0.000003422 18 1 -0.000008014 -0.000054336 0.000007087 19 8 0.000019074 -0.000019080 -0.000058495 20 6 -0.000249098 -0.000048509 -0.000168424 21 8 0.000051001 -0.000024671 0.000017665 22 6 -0.000189746 -0.000014260 -0.000086181 23 8 0.000009970 0.000011475 0.000016552 ------------------------------------------------------------------- Cartesian Forces: Max 0.001554935 RMS 0.000285072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357650 RMS 0.000128890 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 4 5 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06146 0.00128 0.00397 0.00815 0.00883 Eigenvalues --- 0.01111 0.01326 0.01404 0.01885 0.02238 Eigenvalues --- 0.02384 0.02660 0.02806 0.03305 0.03579 Eigenvalues --- 0.03697 0.03752 0.04145 0.04200 0.04363 Eigenvalues --- 0.04541 0.04590 0.04927 0.05301 0.06326 Eigenvalues --- 0.06455 0.07314 0.07526 0.08024 0.08108 Eigenvalues --- 0.08755 0.09604 0.09872 0.10201 0.12276 Eigenvalues --- 0.13519 0.15650 0.16931 0.18063 0.28123 Eigenvalues --- 0.31684 0.32339 0.32444 0.33174 0.36958 Eigenvalues --- 0.37834 0.39548 0.39840 0.40435 0.41019 Eigenvalues --- 0.41673 0.41872 0.42500 0.43535 0.44499 Eigenvalues --- 0.45555 0.49107 0.49622 0.54822 0.61625 Eigenvalues --- 0.73047 1.19468 1.20701 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56891 0.54690 0.14345 -0.13925 -0.13464 D34 D64 D72 D33 D3 1 0.13170 -0.12780 0.12413 0.12162 -0.12148 RFO step: Lambda0=4.432799527D-08 Lambda=-8.22652591D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200747 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63241 -0.00011 0.00000 0.00010 0.00010 2.63251 R2 2.64334 -0.00136 0.00000 -0.00331 -0.00331 2.64003 R3 2.07987 -0.00009 0.00000 0.00002 0.00002 2.07989 R4 4.08768 0.00004 0.00000 -0.00092 -0.00092 4.08676 R5 2.08318 0.00001 0.00000 -0.00002 -0.00002 2.08316 R6 2.81614 0.00013 0.00000 0.00055 0.00055 2.81669 R7 2.63280 -0.00021 0.00000 -0.00028 -0.00028 2.63253 R8 4.08425 0.00012 0.00000 0.00137 0.00137 4.08562 R9 2.08330 -0.00002 0.00000 -0.00011 -0.00011 2.08319 R10 2.81630 0.00010 0.00000 0.00041 0.00041 2.81671 R11 2.07990 -0.00008 0.00000 0.00001 0.00001 2.07991 R12 2.06531 -0.00001 0.00000 0.00001 0.00001 2.06532 R13 2.66107 0.00010 0.00000 0.00052 0.00052 2.66159 R14 2.81455 -0.00018 0.00000 -0.00023 -0.00023 2.81432 R15 2.06533 0.00000 0.00000 0.00002 0.00002 2.06535 R16 2.81515 -0.00023 0.00000 -0.00073 -0.00073 2.81442 R17 2.12124 -0.00001 0.00000 -0.00015 -0.00015 2.12109 R18 2.12803 0.00001 0.00000 0.00001 0.00001 2.12804 R19 2.87776 -0.00015 0.00000 0.00023 0.00023 2.87799 R20 2.12116 0.00000 0.00000 -0.00008 -0.00008 2.12108 R21 2.12814 -0.00001 0.00000 -0.00007 -0.00007 2.12807 R22 2.66232 -0.00003 0.00000 0.00018 0.00018 2.66249 R23 2.66250 -0.00001 0.00000 0.00005 0.00005 2.66254 R24 2.30648 0.00005 0.00000 0.00006 0.00006 2.30654 R25 2.30650 0.00002 0.00000 0.00003 0.00003 2.30654 A1 2.06239 0.00019 0.00000 0.00082 0.00082 2.06320 A2 2.10814 -0.00009 0.00000 -0.00099 -0.00099 2.10715 A3 2.09995 -0.00010 0.00000 0.00025 0.00025 2.10020 A4 1.68846 -0.00004 0.00000 0.00029 0.00029 1.68875 A5 2.09415 0.00008 0.00000 -0.00017 -0.00017 2.09398 A6 2.09274 -0.00005 0.00000 0.00015 0.00015 2.09289 A7 1.71123 -0.00007 0.00000 -0.00024 -0.00024 1.71099 A8 1.65649 0.00008 0.00000 -0.00107 -0.00107 1.65543 A9 2.02864 -0.00002 0.00000 0.00040 0.00041 2.02904 A10 1.68875 -0.00004 0.00000 0.00036 0.00036 1.68911 A11 2.09340 0.00009 0.00000 0.00041 0.00041 2.09381 A12 2.09329 -0.00003 0.00000 -0.00037 -0.00037 2.09292 A13 1.71183 -0.00007 0.00000 -0.00065 -0.00065 1.71118 A14 1.65596 0.00008 0.00000 -0.00068 -0.00068 1.65529 A15 2.02869 -0.00005 0.00000 0.00032 0.00032 2.02902 A16 2.06278 0.00018 0.00000 0.00047 0.00047 2.06326 A17 2.10047 -0.00017 0.00000 -0.00033 -0.00033 2.10013 A18 2.10701 0.00000 0.00000 0.00013 0.00013 2.10714 A19 1.54548 0.00005 0.00000 0.00099 0.00100 1.54647 A20 1.87761 -0.00009 0.00000 -0.00027 -0.00027 1.87735 A21 1.74483 0.00002 0.00000 0.00096 0.00096 1.74579 A22 2.20223 0.00009 0.00000 -0.00029 -0.00029 2.20194 A23 2.10346 -0.00004 0.00000 -0.00020 -0.00020 2.10327 A24 1.86782 -0.00004 0.00000 -0.00035 -0.00035 1.86747 A25 1.87771 -0.00012 0.00000 0.00000 0.00000 1.87771 A26 1.54638 0.00007 0.00000 0.00051 0.00051 1.54689 A27 1.74566 0.00001 0.00000 -0.00030 -0.00030 1.74536 A28 2.20194 0.00006 0.00000 -0.00021 -0.00021 2.20173 A29 1.86707 0.00004 0.00000 0.00040 0.00040 1.86747 A30 2.10362 -0.00009 0.00000 -0.00035 -0.00035 2.10327 A31 1.92121 0.00002 0.00000 0.00009 0.00009 1.92130 A32 1.87589 0.00003 0.00000 -0.00035 -0.00035 1.87554 A33 1.98197 -0.00009 0.00000 -0.00014 -0.00014 1.98183 A34 1.85707 0.00001 0.00000 0.00065 0.00065 1.85771 A35 1.91888 0.00007 0.00000 0.00006 0.00006 1.91894 A36 1.90410 -0.00004 0.00000 -0.00027 -0.00027 1.90383 A37 1.98221 -0.00014 0.00000 -0.00025 -0.00025 1.98196 A38 1.92135 0.00004 0.00000 0.00001 0.00001 1.92136 A39 1.87509 0.00007 0.00000 0.00028 0.00028 1.87537 A40 1.91877 0.00010 0.00000 0.00020 0.00020 1.91897 A41 1.90434 -0.00006 0.00000 -0.00055 -0.00055 1.90379 A42 1.85733 0.00000 0.00000 0.00035 0.00035 1.85767 A43 1.88421 0.00001 0.00000 0.00013 0.00013 1.88434 A44 1.90294 -0.00002 0.00000 -0.00023 -0.00023 1.90271 A45 2.35150 0.00005 0.00000 0.00051 0.00051 2.35201 A46 2.02871 -0.00003 0.00000 -0.00029 -0.00029 2.02843 A47 1.90269 0.00001 0.00000 0.00005 0.00005 1.90274 A48 2.35194 0.00001 0.00000 0.00010 0.00010 2.35204 A49 2.02852 -0.00002 0.00000 -0.00016 -0.00015 2.02837 D1 -1.14994 -0.00008 0.00000 0.00019 0.00019 -1.14975 D2 -2.95378 0.00001 0.00000 0.00033 0.00033 -2.95345 D3 0.58907 -0.00002 0.00000 -0.00085 -0.00086 0.58821 D4 1.82161 -0.00005 0.00000 0.00068 0.00068 1.82229 D5 0.01777 0.00004 0.00000 0.00082 0.00082 0.01859 D6 -2.72257 0.00001 0.00000 -0.00037 -0.00037 -2.72294 D7 0.00098 -0.00001 0.00000 -0.00089 -0.00089 0.00009 D8 2.97177 0.00005 0.00000 0.00087 0.00087 2.97264 D9 -2.97139 -0.00003 0.00000 -0.00125 -0.00125 -2.97265 D10 -0.00060 0.00002 0.00000 0.00051 0.00051 -0.00010 D11 -3.05098 -0.00008 0.00000 0.00082 0.00082 -3.05017 D12 1.00358 -0.00018 0.00000 0.00080 0.00080 1.00438 D13 -0.94345 -0.00011 0.00000 0.00087 0.00088 -0.94257 D14 -0.92749 -0.00002 0.00000 0.00065 0.00065 -0.92684 D15 3.12707 -0.00011 0.00000 0.00064 0.00064 3.12771 D16 1.18004 -0.00005 0.00000 0.00071 0.00071 1.18076 D17 1.12152 -0.00004 0.00000 0.00081 0.00081 1.12233 D18 -1.10710 -0.00013 0.00000 0.00080 0.00080 -1.10630 D19 -3.05413 -0.00007 0.00000 0.00087 0.00087 -3.05326 D20 -0.56627 0.00013 0.00000 0.00355 0.00355 -0.56271 D21 -2.72624 0.00007 0.00000 0.00346 0.00346 -2.72277 D22 1.54138 0.00001 0.00000 0.00289 0.00289 1.54427 D23 1.19094 0.00012 0.00000 0.00328 0.00328 1.19422 D24 -0.96903 0.00005 0.00000 0.00319 0.00319 -0.96584 D25 -2.98460 0.00000 0.00000 0.00262 0.00262 -2.98198 D26 2.96203 0.00008 0.00000 0.00254 0.00253 2.96456 D27 0.80205 0.00001 0.00000 0.00245 0.00245 0.80450 D28 -1.21352 -0.00004 0.00000 0.00188 0.00188 -1.21164 D29 1.15008 0.00008 0.00000 -0.00038 -0.00038 1.14969 D30 -1.82005 0.00004 0.00000 -0.00210 -0.00210 -1.82215 D31 2.95461 0.00000 0.00000 -0.00082 -0.00082 2.95379 D32 -0.01551 -0.00004 0.00000 -0.00254 -0.00254 -0.01805 D33 -0.58860 0.00002 0.00000 0.00028 0.00028 -0.58832 D34 2.72446 -0.00002 0.00000 -0.00144 -0.00144 2.72302 D35 -1.00590 0.00013 0.00000 0.00243 0.00243 -1.00347 D36 3.04861 0.00006 0.00000 0.00246 0.00246 3.05107 D37 0.94068 0.00014 0.00000 0.00275 0.00275 0.94342 D38 -3.12883 0.00006 0.00000 0.00207 0.00207 -3.12676 D39 0.92568 0.00000 0.00000 0.00210 0.00210 0.92778 D40 -1.18225 0.00008 0.00000 0.00239 0.00239 -1.17986 D41 1.10530 0.00011 0.00000 0.00198 0.00198 1.10728 D42 -1.12338 0.00004 0.00000 0.00202 0.00202 -1.12137 D43 3.05188 0.00012 0.00000 0.00230 0.00230 3.05418 D44 2.72048 -0.00005 0.00000 0.00199 0.00199 2.72246 D45 -1.54708 -0.00001 0.00000 0.00261 0.00261 -1.54448 D46 0.56065 -0.00009 0.00000 0.00194 0.00194 0.56259 D47 0.96314 -0.00005 0.00000 0.00205 0.00205 0.96519 D48 2.97877 -0.00001 0.00000 0.00267 0.00267 2.98143 D49 -1.19668 -0.00009 0.00000 0.00200 0.00200 -1.19468 D50 -0.80836 0.00000 0.00000 0.00307 0.00307 -0.80529 D51 1.20727 0.00004 0.00000 0.00369 0.00369 1.21096 D52 -2.96818 -0.00005 0.00000 0.00302 0.00302 -2.96516 D53 0.00151 0.00000 0.00000 -0.00201 -0.00201 -0.00050 D54 1.77358 0.00003 0.00000 -0.00144 -0.00144 1.77214 D55 -1.86096 0.00002 0.00000 -0.00184 -0.00184 -1.86281 D56 -1.76941 -0.00003 0.00000 -0.00298 -0.00298 -1.77239 D57 0.00266 -0.00001 0.00000 -0.00241 -0.00241 0.00025 D58 2.65129 -0.00001 0.00000 -0.00281 -0.00281 2.64849 D59 1.86333 -0.00002 0.00000 -0.00119 -0.00119 1.86214 D60 -2.64779 0.00000 0.00000 -0.00062 -0.00062 -2.64840 D61 0.00085 -0.00001 0.00000 -0.00102 -0.00102 -0.00017 D62 1.94766 -0.00006 0.00000 0.00125 0.00125 1.94891 D63 -1.20411 -0.00006 0.00000 0.00098 0.00098 -1.20313 D64 -2.69086 0.00000 0.00000 0.00297 0.00296 -2.68789 D65 0.44055 0.00000 0.00000 0.00270 0.00270 0.44325 D66 -0.00701 0.00004 0.00000 0.00127 0.00127 -0.00574 D67 3.12441 0.00004 0.00000 0.00100 0.00100 3.12541 D68 -1.94930 0.00009 0.00000 0.00045 0.00045 -1.94885 D69 1.20197 0.00008 0.00000 0.00094 0.00094 1.20292 D70 0.00557 -0.00002 0.00000 0.00045 0.00045 0.00602 D71 -3.12634 -0.00003 0.00000 0.00095 0.00095 -3.12539 D72 2.68761 0.00002 0.00000 0.00011 0.00011 2.68772 D73 -0.44430 0.00001 0.00000 0.00060 0.00060 -0.44370 D74 0.00372 -0.00001 0.00000 -0.00361 -0.00361 0.00010 D75 2.16509 0.00002 0.00000 -0.00363 -0.00363 2.16146 D76 -2.08738 0.00004 0.00000 -0.00342 -0.00342 -2.09080 D77 -2.15737 -0.00003 0.00000 -0.00368 -0.00368 -2.16105 D78 0.00400 0.00000 0.00000 -0.00370 -0.00370 0.00031 D79 2.03471 0.00002 0.00000 -0.00348 -0.00348 2.03123 D80 2.09550 -0.00006 0.00000 -0.00433 -0.00433 2.09117 D81 -2.02631 -0.00003 0.00000 -0.00435 -0.00435 -2.03066 D82 0.00440 -0.00001 0.00000 -0.00414 -0.00414 0.00026 D83 -0.00996 0.00005 0.00000 0.00035 0.00035 -0.00962 D84 3.12396 0.00005 0.00000 -0.00004 -0.00004 3.12392 D85 0.01049 -0.00005 0.00000 -0.00098 -0.00098 0.00951 D86 -3.12304 -0.00005 0.00000 -0.00077 -0.00077 -3.12381 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.009475 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-4.091083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139613 1.157442 -0.026823 2 6 0 -2.545547 1.815580 -1.185573 3 6 0 -2.545335 -0.898675 -1.184605 4 6 0 -2.139561 -0.239602 -0.026321 5 1 0 -1.679315 1.713598 0.803964 6 1 0 -1.679121 -0.795063 0.804861 7 6 0 -0.907123 1.162030 -2.436716 8 1 0 -1.291510 1.806889 -3.230991 9 6 0 -0.907670 -0.246422 -2.436382 10 1 0 -1.292422 -0.891184 -3.230581 11 1 0 -2.390778 -1.985770 -1.282431 12 1 0 -2.390880 2.902542 -1.284551 13 6 0 -3.606549 -0.303462 -2.045568 14 1 0 -3.510468 -0.686686 -3.096167 15 1 0 -4.599114 -0.671568 -1.661597 16 6 0 -3.606678 1.219503 -2.046018 17 1 0 -3.510986 1.602156 -3.096857 18 1 0 -4.599230 1.587636 -1.661996 19 8 0 0.912603 0.457404 -1.109010 20 6 0 0.245821 -0.682060 -1.601057 21 8 0 0.714188 -1.762120 -1.278745 22 6 0 0.246527 1.597153 -1.601431 23 8 0 0.715695 2.676987 -1.279525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393064 0.000000 3 C 2.394303 2.714255 0.000000 4 C 1.397045 2.394256 1.393073 0.000000 5 H 1.100632 2.172329 3.395345 2.171679 0.000000 6 H 2.171642 3.395288 2.172335 1.100639 2.508662 7 C 2.706775 2.162618 2.915137 3.048521 3.376760 8 H 3.377537 2.399254 3.616608 3.895797 4.054622 9 C 3.048687 2.915307 2.162019 2.706658 3.864835 10 H 3.895980 3.616483 2.399138 3.377793 4.817896 11 H 3.394027 3.805732 1.102376 2.165646 4.306338 12 H 2.165730 1.102363 3.805666 3.394020 2.506353 13 C 2.891622 2.521043 1.490540 2.496696 3.987806 14 H 3.834179 3.292837 2.151857 3.391641 4.932090 15 H 3.473746 3.260313 2.120638 2.984983 4.504801 16 C 2.496654 1.490527 2.520944 2.891470 3.475810 17 H 3.391687 2.151889 3.292923 3.834198 4.310898 18 H 2.984723 2.120507 3.260081 3.473356 3.823967 19 O 3.313186 3.716087 3.715104 3.312664 3.457677 20 C 3.398864 3.768630 2.830355 2.892337 3.902493 21 O 4.270285 4.840918 3.373261 3.468503 4.706076 22 C 2.892473 2.831312 3.767943 3.398244 3.083561 23 O 3.468582 3.374396 4.840319 4.269602 3.317396 6 7 8 9 10 6 H 0.000000 7 C 3.864456 0.000000 8 H 4.817521 1.092919 0.000000 9 C 3.376655 1.408452 2.234910 0.000000 10 H 4.055067 2.234807 2.698073 1.092934 0.000000 11 H 2.506197 3.666367 4.403356 2.560576 2.489939 12 H 4.306336 2.560937 2.489517 3.666415 4.402953 13 C 3.475859 3.096379 3.349361 2.727625 2.665493 14 H 4.310870 3.260373 3.340639 2.720976 2.231505 15 H 3.824268 4.194483 4.421085 3.795761 3.666626 16 C 3.987664 2.728286 2.666305 3.096121 3.348726 17 H 4.932119 2.722058 2.232931 3.260479 3.340158 18 H 4.504406 3.796444 3.667537 4.194170 4.420406 19 O 3.456676 2.360233 3.343954 2.360228 3.343933 20 C 3.083280 2.329866 3.348872 1.489325 2.250616 21 O 3.317310 3.538389 4.535628 2.503575 2.931668 22 C 3.901418 1.489276 2.250559 2.329824 3.348778 23 O 4.704779 2.503542 2.931580 3.538354 4.535526 11 12 13 14 15 11 H 0.000000 12 H 4.888312 0.000000 13 C 2.211478 3.512187 0.000000 14 H 2.496190 4.173486 1.122430 0.000000 15 H 2.597622 4.218142 1.126109 1.800936 0.000000 16 C 3.512158 2.211473 1.522966 2.178446 2.169991 17 H 4.173754 2.496015 2.178468 2.288843 2.900658 18 H 4.217885 2.597740 2.169976 2.900826 2.259204 19 O 4.112360 4.113698 4.677477 4.982097 5.653225 20 C 2.958520 4.461137 3.896368 4.042906 4.845325 21 O 3.113013 5.603619 4.624334 4.723060 5.437559 22 C 4.460323 2.959792 4.319235 4.643832 5.350790 23 O 5.602811 3.114756 5.305817 5.698679 6.293329 16 17 18 19 20 16 C 0.000000 17 H 1.122427 0.000000 18 H 1.126124 1.800920 0.000000 19 O 4.677892 4.982984 5.653629 0.000000 20 C 4.319223 4.644207 5.350678 1.408931 0.000000 21 O 5.305532 5.698770 6.292866 2.234831 1.220566 22 C 3.897110 4.044160 4.846145 1.408958 2.279213 23 O 4.625438 4.724700 5.438878 2.234815 3.406958 21 22 23 21 O 0.000000 22 C 3.406986 0.000000 23 O 4.439108 1.220567 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 0.846532 -0.699069 1.435946 2 6 0 1.303790 -1.357246 0.296496 3 6 0 1.302870 1.357009 0.297092 4 6 0 0.846116 0.697976 1.436260 5 1 0 0.349857 -1.255239 2.245501 6 1 0 0.349009 1.253423 2.246055 7 6 0 -0.277495 -0.704260 -1.026404 8 1 0 0.142015 -1.349120 -1.802702 9 6 0 -0.277309 0.704192 -1.026234 10 1 0 0.142246 1.348954 -1.802610 11 1 0 1.152553 2.444053 0.192341 12 1 0 1.153947 -2.444258 0.190878 13 6 0 2.401491 0.761957 -0.515715 14 1 0 2.352163 1.145029 -1.569600 15 1 0 3.375896 1.130359 -0.088004 16 6 0 2.402014 -0.761008 -0.515956 17 1 0 2.353273 -1.143813 -1.569961 18 1 0 3.376584 -1.128845 -0.088096 19 8 0 -2.154674 0.000072 0.218915 20 6 0 -1.466936 1.139643 -0.243125 21 8 0 -1.949446 2.219625 0.057882 22 6 0 -1.467066 -1.139570 -0.243226 23 8 0 -1.949829 -2.219483 0.057626 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578110 0.8580651 0.6509584 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 468.6216907112 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000419 -0.000150 -0.000103 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046851568E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 0.000027383 0.000167540 0.000016155 2 6 0.000002472 0.000039415 -0.000041712 3 6 -0.000034867 -0.000066693 -0.000034172 4 6 0.000041329 -0.000155129 0.000038498 5 1 0.000002470 0.000005854 0.000002481 6 1 -0.000005113 -0.000008598 0.000002525 7 6 -0.000029609 0.000076909 0.000084129 8 1 0.000004770 -0.000011311 -0.000011530 9 6 0.000024586 -0.000082224 0.000056287 10 1 0.000012279 0.000002386 -0.000008383 11 1 0.000008712 0.000001840 -0.000008331 12 1 0.000003964 -0.000000497 0.000003036 13 6 0.000010719 0.000012765 -0.000010788 14 1 -0.000004138 0.000002812 0.000000129 15 1 0.000000349 0.000002090 0.000002142 16 6 -0.000003528 0.000007991 -0.000014439 17 1 0.000010103 -0.000006395 0.000000472 18 1 -0.000001960 -0.000003511 -0.000003049 19 8 0.000008392 0.000002373 -0.000005240 20 6 -0.000042533 0.000012394 -0.000036894 21 8 -0.000006589 0.000000347 0.000001740 22 6 -0.000017872 -0.000002053 -0.000041707 23 8 -0.000011317 0.000001693 0.000008648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167540 RMS 0.000037750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175821 RMS 0.000018878 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 4 5 6 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06158 -0.00065 0.00428 0.00876 0.00898 Eigenvalues --- 0.01106 0.01315 0.01379 0.01883 0.02224 Eigenvalues --- 0.02397 0.02657 0.02778 0.03321 0.03581 Eigenvalues --- 0.03687 0.03769 0.04145 0.04198 0.04367 Eigenvalues --- 0.04541 0.04593 0.04925 0.05297 0.06328 Eigenvalues --- 0.06464 0.07312 0.07496 0.08027 0.08110 Eigenvalues --- 0.08757 0.09613 0.09882 0.10200 0.12267 Eigenvalues --- 0.13520 0.15648 0.16933 0.18059 0.28130 Eigenvalues --- 0.31706 0.32339 0.32445 0.33173 0.37089 Eigenvalues --- 0.37943 0.39548 0.39840 0.40453 0.41019 Eigenvalues --- 0.41704 0.41872 0.42501 0.43534 0.44531 Eigenvalues --- 0.45672 0.49108 0.49624 0.54804 0.61821 Eigenvalues --- 0.73060 1.19468 1.20699 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56769 0.54743 0.14637 -0.13661 -0.13199 D34 D64 D33 D72 D3 1 0.13146 -0.12888 0.12260 0.12097 -0.12026 RFO step: Lambda0=1.614954311D-08 Lambda=-6.45586132D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06960842 RMS(Int)= 0.00248094 Iteration 2 RMS(Cart)= 0.00324464 RMS(Int)= 0.00061016 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.00061015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63251 0.00003 0.00000 -0.00186 -0.00182 2.63069 R2 2.64003 0.00018 0.00000 0.01881 0.01914 2.65917 R3 2.07989 0.00001 0.00000 0.00015 0.00015 2.08004 R4 4.08676 -0.00005 0.00000 -0.00480 -0.00498 4.08177 R5 2.08316 0.00000 0.00000 0.00042 0.00042 2.08358 R6 2.81669 0.00002 0.00000 0.00110 0.00109 2.81777 R7 2.63253 0.00005 0.00000 0.00067 0.00094 2.63347 R8 4.08562 -0.00002 0.00000 0.01548 0.01541 4.10103 R9 2.08319 0.00000 0.00000 -0.00084 -0.00084 2.08235 R10 2.81671 0.00002 0.00000 -0.00073 -0.00062 2.81609 R11 2.07991 0.00000 0.00000 -0.00056 -0.00056 2.07935 R12 2.06532 0.00000 0.00000 0.00112 0.00112 2.06644 R13 2.66159 0.00006 0.00000 0.00131 0.00050 2.66209 R14 2.81432 -0.00005 0.00000 -0.00088 -0.00098 2.81335 R15 2.06535 0.00000 0.00000 -0.00031 -0.00031 2.06503 R16 2.81442 -0.00006 0.00000 -0.00667 -0.00679 2.80762 R17 2.12109 0.00000 0.00000 -0.00134 -0.00134 2.11974 R18 2.12804 0.00000 0.00000 0.00097 0.00097 2.12900 R19 2.87799 0.00003 0.00000 0.00064 0.00073 2.87872 R20 2.12108 0.00000 0.00000 0.00139 0.00139 2.12247 R21 2.12807 0.00000 0.00000 -0.00142 -0.00142 2.12665 R22 2.66249 0.00002 0.00000 0.00295 0.00324 2.66573 R23 2.66254 0.00001 0.00000 0.00035 0.00065 2.66319 R24 2.30654 0.00000 0.00000 0.00022 0.00022 2.30675 R25 2.30654 0.00000 0.00000 -0.00015 -0.00015 2.30639 A1 2.06320 -0.00001 0.00000 0.00320 0.00235 2.06555 A2 2.10715 0.00000 0.00000 -0.00065 -0.00025 2.10690 A3 2.10020 0.00001 0.00000 -0.00337 -0.00295 2.09725 A4 1.68875 0.00000 0.00000 -0.01710 -0.01681 1.67194 A5 2.09398 -0.00001 0.00000 -0.00265 -0.00249 2.09149 A6 2.09289 0.00001 0.00000 0.01782 0.01656 2.10945 A7 1.71099 0.00001 0.00000 0.00762 0.00799 1.71898 A8 1.65543 -0.00002 0.00000 -0.01722 -0.01774 1.63769 A9 2.02904 0.00001 0.00000 -0.00462 -0.00392 2.02513 A10 1.68911 0.00000 0.00000 0.00119 0.00129 1.69040 A11 2.09381 -0.00001 0.00000 0.00411 0.00419 2.09800 A12 2.09292 0.00000 0.00000 -0.01265 -0.01333 2.07959 A13 1.71118 0.00001 0.00000 -0.01061 -0.01021 1.70098 A14 1.65529 -0.00002 0.00000 0.00543 0.00467 1.65996 A15 2.02902 0.00001 0.00000 0.01001 0.01072 2.03974 A16 2.06326 -0.00002 0.00000 -0.00233 -0.00293 2.06033 A17 2.10013 0.00002 0.00000 -0.00035 -0.00008 2.10005 A18 2.10714 0.00000 0.00000 0.00314 0.00344 2.11058 A19 1.54647 -0.00001 0.00000 -0.01021 -0.00961 1.53686 A20 1.87735 0.00002 0.00000 -0.00853 -0.01040 1.86695 A21 1.74579 0.00000 0.00000 0.03975 0.04075 1.78654 A22 2.20194 -0.00001 0.00000 -0.00201 -0.00220 2.19974 A23 2.10327 0.00001 0.00000 -0.00510 -0.00517 2.09810 A24 1.86747 0.00000 0.00000 -0.00151 -0.00132 1.86615 A25 1.87771 0.00000 0.00000 0.01254 0.01094 1.88865 A26 1.54689 0.00000 0.00000 0.00891 0.00959 1.55648 A27 1.74536 0.00000 0.00000 -0.03392 -0.03308 1.71228 A28 2.20173 -0.00001 0.00000 -0.00499 -0.00525 2.19648 A29 1.86747 0.00000 0.00000 0.00256 0.00283 1.87030 A30 2.10327 0.00000 0.00000 0.00721 0.00724 2.11050 A31 1.92130 0.00000 0.00000 0.00582 0.00675 1.92804 A32 1.87554 0.00000 0.00000 -0.00825 -0.00727 1.86827 A33 1.98183 0.00002 0.00000 0.00245 -0.00070 1.98113 A34 1.85771 0.00000 0.00000 0.00437 0.00391 1.86163 A35 1.91894 -0.00001 0.00000 -0.00154 -0.00058 1.91837 A36 1.90383 0.00000 0.00000 -0.00294 -0.00208 1.90175 A37 1.98196 0.00002 0.00000 0.00510 0.00190 1.98386 A38 1.92136 -0.00001 0.00000 -0.00862 -0.00754 1.91382 A39 1.87537 0.00000 0.00000 0.00958 0.01043 1.88580 A40 1.91897 -0.00001 0.00000 -0.00524 -0.00450 1.91447 A41 1.90379 0.00000 0.00000 -0.00148 -0.00040 1.90340 A42 1.85767 0.00001 0.00000 0.00084 0.00038 1.85805 A43 1.88434 0.00001 0.00000 -0.00048 -0.00040 1.88394 A44 1.90271 0.00000 0.00000 -0.00065 -0.00101 1.90170 A45 2.35201 0.00000 0.00000 0.00106 0.00124 2.35325 A46 2.02843 0.00001 0.00000 -0.00041 -0.00022 2.02820 A47 1.90274 -0.00001 0.00000 0.00006 -0.00026 1.90248 A48 2.35204 0.00000 0.00000 -0.00117 -0.00102 2.35102 A49 2.02837 0.00001 0.00000 0.00113 0.00129 2.02966 D1 -1.14975 0.00001 0.00000 -0.00702 -0.00640 -1.15615 D2 -2.95345 0.00000 0.00000 -0.00473 -0.00484 -2.95828 D3 0.58821 -0.00001 0.00000 -0.03368 -0.03419 0.55402 D4 1.82229 0.00001 0.00000 -0.01282 -0.01224 1.81004 D5 0.01859 0.00000 0.00000 -0.01053 -0.01068 0.00791 D6 -2.72294 -0.00001 0.00000 -0.03948 -0.04003 -2.76297 D7 0.00009 0.00000 0.00000 -0.02341 -0.02342 -0.02333 D8 2.97264 0.00000 0.00000 -0.02009 -0.02021 2.95243 D9 -2.97265 0.00000 0.00000 -0.01790 -0.01788 -2.99053 D10 -0.00010 0.00000 0.00000 -0.01459 -0.01467 -0.01476 D11 -3.05017 0.00000 0.00000 0.07153 0.07129 -2.97888 D12 1.00438 0.00001 0.00000 0.07940 0.07928 1.08366 D13 -0.94257 0.00001 0.00000 0.06744 0.06735 -0.87522 D14 -0.92684 0.00000 0.00000 0.06642 0.06646 -0.86038 D15 3.12771 0.00001 0.00000 0.07429 0.07445 -3.08103 D16 1.18076 0.00000 0.00000 0.06233 0.06252 1.24328 D17 1.12233 0.00000 0.00000 0.05948 0.06014 1.18247 D18 -1.10630 0.00001 0.00000 0.06735 0.06813 -1.03817 D19 -3.05326 0.00000 0.00000 0.05539 0.05621 -2.99705 D20 -0.56271 0.00000 0.00000 0.12207 0.12201 -0.44071 D21 -2.72277 0.00001 0.00000 0.13184 0.13228 -2.59049 D22 1.54427 0.00001 0.00000 0.13004 0.13003 1.67430 D23 1.19422 -0.00001 0.00000 0.09518 0.09446 1.28869 D24 -0.96584 0.00000 0.00000 0.10495 0.10473 -0.86110 D25 -2.98198 0.00000 0.00000 0.10315 0.10249 -2.87949 D26 2.96456 -0.00001 0.00000 0.09397 0.09363 3.05819 D27 0.80450 0.00000 0.00000 0.10375 0.10390 0.90840 D28 -1.21164 0.00000 0.00000 0.10194 0.10166 -1.10998 D29 1.14969 -0.00001 0.00000 -0.00199 -0.00265 1.14704 D30 -1.82215 -0.00001 0.00000 -0.00496 -0.00553 -1.82768 D31 2.95379 0.00000 0.00000 -0.01274 -0.01286 2.94094 D32 -0.01805 -0.00001 0.00000 -0.01572 -0.01573 -0.03378 D33 -0.58832 0.00002 0.00000 -0.00632 -0.00598 -0.59431 D34 2.72302 0.00001 0.00000 -0.00930 -0.00886 2.71416 D35 -1.00347 -0.00002 0.00000 0.07460 0.07454 -0.92894 D36 3.05107 -0.00001 0.00000 0.07384 0.07395 3.12501 D37 0.94342 -0.00001 0.00000 0.06742 0.06735 1.01077 D38 -3.12676 -0.00001 0.00000 0.07246 0.07220 -3.05456 D39 0.92778 0.00000 0.00000 0.07171 0.07161 0.99939 D40 -1.17986 -0.00001 0.00000 0.06529 0.06501 -1.11485 D41 1.10728 -0.00002 0.00000 0.06290 0.06203 1.16931 D42 -1.12137 -0.00001 0.00000 0.06215 0.06144 -1.05993 D43 3.05418 -0.00001 0.00000 0.05573 0.05484 3.10902 D44 2.72246 -0.00001 0.00000 0.10222 0.10170 2.82416 D45 -1.54448 -0.00001 0.00000 0.10587 0.10580 -1.43867 D46 0.56259 0.00000 0.00000 0.09798 0.09776 0.66035 D47 0.96519 0.00001 0.00000 0.10003 0.10004 1.06522 D48 2.98143 0.00001 0.00000 0.10368 0.10414 3.08557 D49 -1.19468 0.00001 0.00000 0.09579 0.09610 -1.09859 D50 -0.80529 0.00001 0.00000 0.10734 0.10713 -0.69816 D51 1.21096 0.00001 0.00000 0.11099 0.11123 1.32219 D52 -2.96516 0.00001 0.00000 0.10310 0.10319 -2.86197 D53 -0.00050 0.00000 0.00000 -0.08887 -0.08896 -0.08946 D54 1.77214 0.00000 0.00000 -0.06926 -0.06989 1.70225 D55 -1.86281 0.00000 0.00000 -0.05689 -0.05732 -1.92013 D56 -1.77239 0.00000 0.00000 -0.06747 -0.06693 -1.83932 D57 0.00025 0.00000 0.00000 -0.04786 -0.04786 -0.04761 D58 2.64849 -0.00001 0.00000 -0.03549 -0.03529 2.61320 D59 1.86214 0.00001 0.00000 -0.04822 -0.04791 1.81423 D60 -2.64840 0.00001 0.00000 -0.02861 -0.02884 -2.67724 D61 -0.00017 0.00000 0.00000 -0.01623 -0.01627 -0.01644 D62 1.94891 0.00002 0.00000 0.01907 0.01794 1.96685 D63 -1.20313 0.00002 0.00000 0.02135 0.02040 -1.18273 D64 -2.68789 0.00001 0.00000 0.02989 0.02988 -2.65801 D65 0.44325 0.00001 0.00000 0.03217 0.03234 0.47560 D66 -0.00574 0.00000 0.00000 0.01291 0.01311 0.00737 D67 3.12541 0.00000 0.00000 0.01519 0.01557 3.14098 D68 -1.94885 -0.00001 0.00000 0.01364 0.01471 -1.93414 D69 1.20292 0.00000 0.00000 0.01321 0.01411 1.21703 D70 0.00602 0.00000 0.00000 0.01453 0.01435 0.02037 D71 -3.12539 0.00000 0.00000 0.01410 0.01375 -3.11164 D72 2.68772 -0.00001 0.00000 0.02202 0.02202 2.70973 D73 -0.44370 -0.00001 0.00000 0.02160 0.02141 -0.42228 D74 0.00010 0.00000 0.00000 -0.14516 -0.14524 -0.14513 D75 2.16146 0.00000 0.00000 -0.15677 -0.15716 2.00430 D76 -2.09080 -0.00001 0.00000 -0.15958 -0.15947 -2.25027 D77 -2.16105 0.00000 0.00000 -0.15340 -0.15314 -2.31419 D78 0.00031 0.00000 0.00000 -0.16501 -0.16507 -0.16476 D79 2.03123 -0.00001 0.00000 -0.16782 -0.16738 1.86385 D80 2.09117 0.00000 0.00000 -0.15610 -0.15633 1.93483 D81 -2.03066 0.00000 0.00000 -0.16771 -0.16826 -2.19892 D82 0.00026 0.00000 0.00000 -0.17052 -0.17057 -0.17031 D83 -0.00962 0.00000 0.00000 -0.00638 -0.00606 -0.01567 D84 3.12392 0.00000 0.00000 -0.00603 -0.00557 3.11835 D85 0.00951 0.00000 0.00000 -0.00376 -0.00410 0.00541 D86 -3.12381 0.00000 0.00000 -0.00555 -0.00604 -3.12985 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.321258 0.001800 NO RMS Displacement 0.069530 0.001200 NO Predicted change in Energy=-1.870769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.160547 1.181817 -0.031147 2 6 0 -2.579897 1.820997 -1.194565 3 6 0 -2.522447 -0.901864 -1.168531 4 6 0 -2.116112 -0.224613 -0.020374 5 1 0 -1.717121 1.755537 0.796972 6 1 0 -1.626375 -0.758643 0.807711 7 6 0 -0.896371 1.206239 -2.400108 8 1 0 -1.249208 1.891494 -3.175802 9 6 0 -0.926423 -0.200832 -2.461166 10 1 0 -1.345194 -0.797282 -3.275426 11 1 0 -2.327838 -1.981379 -1.273543 12 1 0 -2.461254 2.912669 -1.293897 13 6 0 -3.623207 -0.332333 -1.995994 14 1 0 -3.615326 -0.783054 -3.023146 15 1 0 -4.593111 -0.643029 -1.514303 16 6 0 -3.584598 1.187252 -2.095857 17 1 0 -3.384270 1.491731 -3.158241 18 1 0 -4.598282 1.598695 -1.831998 19 8 0 0.911206 0.403117 -1.113010 20 6 0 0.223558 -0.698895 -1.663124 21 8 0 0.678498 -1.801785 -1.404804 22 6 0 0.262393 1.578127 -1.542570 23 8 0 0.744863 2.632343 -1.161196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392102 0.000000 3 C 2.401322 2.723592 0.000000 4 C 1.407173 2.403818 1.393572 0.000000 5 H 1.100709 2.171379 3.401989 2.179046 0.000000 6 H 2.180461 3.401891 2.174625 1.100344 2.515840 7 C 2.685278 2.159982 2.933429 3.032860 3.346144 8 H 3.350080 2.387677 3.667850 3.896942 4.002544 9 C 3.056105 2.902765 2.170171 2.715399 3.881758 10 H 3.886771 3.565089 2.415754 3.393764 4.820751 11 H 3.402550 3.811539 1.101931 2.168291 4.315616 12 H 2.163518 1.102583 3.817083 3.403457 2.502883 13 C 2.879696 2.523413 1.490212 2.487170 3.974043 14 H 3.863828 3.346178 2.155944 3.402373 4.963963 15 H 3.383368 3.197919 2.115231 2.922741 4.400730 16 C 2.508182 1.491102 2.520417 2.908168 3.489824 17 H 3.372278 2.147430 3.229703 3.794768 4.300312 18 H 3.059314 2.128290 3.316937 3.573178 3.903481 19 O 3.348503 3.768931 3.673695 3.279109 3.519258 20 C 3.447374 3.798522 2.797564 2.897867 3.980269 21 O 4.341543 4.877078 3.333426 3.494848 4.820928 22 C 2.883071 2.873796 3.747745 3.350259 3.069756 23 O 3.438378 3.422488 4.813106 4.201053 3.265666 6 7 8 9 10 6 H 0.000000 7 C 3.831941 0.000000 8 H 4.799360 1.093512 0.000000 9 C 3.389196 1.408715 2.234439 0.000000 10 H 4.092990 2.231976 2.692332 1.092767 0.000000 11 H 2.513712 3.671396 4.447603 2.558273 2.524918 12 H 4.311881 2.566021 2.460370 3.662254 4.351526 13 C 3.468406 3.156920 3.460234 2.739766 2.653765 14 H 4.316479 3.426103 3.574216 2.808025 2.284152 15 H 3.769169 4.227331 4.512878 3.812700 3.697880 16 C 4.006477 2.705456 2.667636 3.020946 3.216316 17 H 4.887039 2.616469 2.172235 3.064586 3.067759 18 H 4.621400 3.765756 3.620474 4.137232 4.290312 19 O 3.387946 2.359865 3.337330 2.357788 3.347886 20 C 3.087208 2.329575 3.341758 1.485731 2.251706 21 O 3.360924 3.538226 4.526896 2.500945 2.933186 22 C 3.814677 1.488760 2.247350 2.328475 3.351073 23 O 4.582374 2.502464 2.929815 3.536948 4.538792 11 12 13 14 15 11 H 0.000000 12 H 4.895908 0.000000 13 C 2.217943 3.517543 0.000000 14 H 2.480871 4.240348 1.121719 0.000000 15 H 2.642084 4.151671 1.126619 1.803407 0.000000 16 C 3.506546 2.209548 1.523352 2.177824 2.169155 17 H 4.090309 2.519285 2.176032 2.290477 2.953138 18 H 4.275946 2.565729 2.169454 2.838620 2.264130 19 O 4.025295 4.207620 4.677761 5.054218 5.617202 20 C 2.882041 4.515301 3.878502 4.073546 4.819291 21 O 3.014555 5.665370 4.584044 4.700401 5.398570 22 C 4.410414 3.043204 4.353543 4.775352 5.339498 23 O 5.544415 3.221084 5.344738 5.843205 6.272695 16 17 18 19 20 16 C 0.000000 17 H 1.123164 0.000000 18 H 1.125372 1.801162 0.000000 19 O 4.668309 4.880488 5.683380 0.000000 20 C 4.271634 4.477794 5.343929 1.410644 0.000000 21 O 5.252226 5.516146 6.292071 2.236266 1.220682 22 C 3.906180 3.989486 4.869327 1.409301 2.280542 23 O 4.658982 4.726407 5.483393 2.235943 3.408935 21 22 23 21 O 0.000000 22 C 3.408214 0.000000 23 O 4.441310 1.220489 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 0.868733 -0.793915 1.397429 2 6 0 1.340948 -1.379079 0.225873 3 6 0 1.274053 1.339719 0.372897 4 6 0 0.819552 0.610522 1.470049 5 1 0 0.390975 -1.405171 2.178245 6 1 0 0.292131 1.105822 2.299062 7 6 0 -0.289645 -0.711915 -1.023759 8 1 0 0.099163 -1.360810 -1.813401 9 6 0 -0.261245 0.696507 -1.019504 10 1 0 0.191200 1.329815 -1.786548 11 1 0 1.080955 2.422685 0.308490 12 1 0 1.230151 -2.465228 0.071949 13 6 0 2.411981 0.809574 -0.430098 14 1 0 2.448029 1.306534 -1.435079 15 1 0 3.358737 1.099070 0.107597 16 6 0 2.382475 -0.703936 -0.600436 17 1 0 2.230136 -0.959998 -1.683359 18 1 0 3.384792 -1.125879 -0.310975 19 8 0 -2.154688 0.029926 0.217308 20 6 0 -1.446829 1.156544 -0.251290 21 8 0 -1.916101 2.246061 0.036459 22 6 0 -1.483958 -1.123645 -0.236040 23 8 0 -1.979544 -2.194625 0.075395 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562649 0.8592062 0.6511536 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 468.6441502464 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999908 -0.013446 0.000129 0.001779 Ang= -1.55 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) = -0.510176345198E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674287 -0.008447120 -0.001180345 2 6 0.000038331 -0.001367547 0.002152284 3 6 0.000223058 0.002579401 0.002872348 4 6 -0.001145709 0.007452552 -0.002313125 5 1 -0.000257594 -0.000364347 -0.000101003 6 1 0.000041325 0.000468228 -0.000203972 7 6 0.001112731 -0.002102668 -0.002750925 8 1 -0.000093084 0.000156113 0.000274003 9 6 0.000314420 0.002139346 -0.001994635 10 1 -0.000332195 -0.000289299 0.000485731 11 1 -0.000550053 -0.000033965 0.000138381 12 1 -0.000061747 -0.000070157 0.000001698 13 6 0.000064719 0.000236075 0.000146391 14 1 0.000324200 -0.000001486 0.000000437 15 1 -0.000126027 -0.000211853 -0.000427700 16 6 -0.000120624 -0.000443316 0.000419504 17 1 -0.000822348 0.000297231 -0.000097923 18 1 0.000138764 0.000030926 0.000401515 19 8 -0.000251954 -0.000075603 -0.000394270 20 6 0.001360335 0.000284113 0.001357316 21 8 0.000039699 0.000160674 0.000124273 22 6 0.000487323 -0.000218008 0.001165495 23 8 0.000290718 -0.000179292 -0.000075477 ------------------------------------------------------------------- Cartesian Forces: Max 0.008447120 RMS 0.001649177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008531219 RMS 0.000862699 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 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06213 0.00124 0.00307 0.00839 0.00901 Eigenvalues --- 0.01106 0.01318 0.01342 0.01883 0.02214 Eigenvalues --- 0.02501 0.02654 0.02800 0.03322 0.03592 Eigenvalues --- 0.03670 0.03787 0.04142 0.04196 0.04371 Eigenvalues --- 0.04541 0.04591 0.04921 0.05294 0.06327 Eigenvalues --- 0.06486 0.07310 0.07562 0.08071 0.08108 Eigenvalues --- 0.08743 0.09602 0.09880 0.10229 0.12253 Eigenvalues --- 0.13502 0.15636 0.16929 0.18017 0.28126 Eigenvalues --- 0.31704 0.32338 0.32445 0.33159 0.37106 Eigenvalues --- 0.38026 0.39538 0.39806 0.40443 0.41007 Eigenvalues --- 0.41715 0.41871 0.42494 0.43522 0.44531 Eigenvalues --- 0.45713 0.49107 0.49590 0.54812 0.61997 Eigenvalues --- 0.73070 1.19468 1.20705 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.56760 0.54954 0.14315 -0.13773 -0.13301 D34 D64 D72 D3 D33 1 0.12758 -0.12334 0.12177 -0.12141 0.12033 RFO step: Lambda0=3.756302406D-05 Lambda=-7.52616523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04296292 RMS(Int)= 0.00100139 Iteration 2 RMS(Cart)= 0.00128481 RMS(Int)= 0.00023838 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00023838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63069 -0.00143 0.00000 0.00177 0.00176 2.63245 R2 2.65917 -0.00853 0.00000 -0.01991 -0.01980 2.63937 R3 2.08004 -0.00037 0.00000 -0.00009 -0.00009 2.07995 R4 4.08177 0.00185 0.00000 0.00341 0.00331 4.08509 R5 2.08358 -0.00008 0.00000 -0.00035 -0.00035 2.08323 R6 2.81777 -0.00042 0.00000 -0.00049 -0.00051 2.81727 R7 2.63347 -0.00248 0.00000 -0.00088 -0.00077 2.63270 R8 4.10103 0.00112 0.00000 -0.01425 -0.01425 4.08678 R9 2.08235 -0.00008 0.00000 0.00063 0.00063 2.08298 R10 2.81609 -0.00058 0.00000 0.00043 0.00050 2.81659 R11 2.07935 -0.00036 0.00000 0.00040 0.00040 2.07975 R12 2.06644 -0.00007 0.00000 -0.00087 -0.00087 2.06557 R13 2.66209 -0.00184 0.00000 0.00057 0.00025 2.66234 R14 2.81335 0.00127 0.00000 0.00148 0.00144 2.81479 R15 2.06503 -0.00008 0.00000 0.00008 0.00008 2.06511 R16 2.80762 0.00175 0.00000 0.00560 0.00555 2.81318 R17 2.11974 0.00000 0.00000 0.00074 0.00074 2.12049 R18 2.12900 -0.00002 0.00000 -0.00060 -0.00060 2.12840 R19 2.87872 -0.00144 0.00000 -0.00119 -0.00114 2.87758 R20 2.12247 0.00003 0.00000 -0.00099 -0.00099 2.12149 R21 2.12665 -0.00002 0.00000 0.00100 0.00100 2.12764 R22 2.66573 -0.00099 0.00000 -0.00324 -0.00313 2.66260 R23 2.66319 -0.00082 0.00000 -0.00116 -0.00104 2.66215 R24 2.30675 -0.00010 0.00000 -0.00016 -0.00016 2.30659 R25 2.30639 -0.00006 0.00000 0.00007 0.00007 2.30646 A1 2.06555 0.00087 0.00000 -0.00071 -0.00105 2.06450 A2 2.10690 -0.00021 0.00000 -0.00094 -0.00079 2.10611 A3 2.09725 -0.00064 0.00000 0.00250 0.00267 2.09992 A4 1.67194 -0.00033 0.00000 0.01105 0.01121 1.68315 A5 2.09149 0.00048 0.00000 0.00182 0.00186 2.09335 A6 2.10945 -0.00030 0.00000 -0.01078 -0.01135 2.09810 A7 1.71898 -0.00038 0.00000 -0.00482 -0.00469 1.71429 A8 1.63769 0.00110 0.00000 0.01461 0.01442 1.65211 A9 2.02513 -0.00032 0.00000 0.00130 0.00158 2.02671 A10 1.69040 -0.00023 0.00000 0.00138 0.00143 1.69183 A11 2.09800 0.00034 0.00000 -0.00293 -0.00292 2.09507 A12 2.07959 -0.00006 0.00000 0.00820 0.00792 2.08751 A13 1.70098 -0.00042 0.00000 0.00679 0.00694 1.70791 A14 1.65996 0.00107 0.00000 -0.00034 -0.00063 1.65933 A15 2.03974 -0.00044 0.00000 -0.00825 -0.00797 2.03177 A16 2.06033 0.00097 0.00000 0.00232 0.00210 2.06242 A17 2.10005 -0.00079 0.00000 0.00029 0.00039 2.10044 A18 2.11058 -0.00016 0.00000 -0.00280 -0.00269 2.10789 A19 1.53686 0.00035 0.00000 0.00719 0.00739 1.54425 A20 1.86695 -0.00084 0.00000 0.00611 0.00540 1.87235 A21 1.78654 0.00014 0.00000 -0.02599 -0.02561 1.76092 A22 2.19974 0.00052 0.00000 0.00277 0.00267 2.20242 A23 2.09810 -0.00026 0.00000 0.00209 0.00208 2.10018 A24 1.86615 -0.00008 0.00000 0.00047 0.00055 1.86670 A25 1.88865 -0.00048 0.00000 -0.00591 -0.00647 1.88218 A26 1.55648 -0.00004 0.00000 -0.00629 -0.00604 1.55044 A27 1.71228 0.00021 0.00000 0.01897 0.01925 1.73153 A28 2.19648 0.00053 0.00000 0.00409 0.00397 2.20045 A29 1.87030 -0.00028 0.00000 -0.00244 -0.00233 1.86797 A30 2.11050 -0.00010 0.00000 -0.00416 -0.00414 2.10637 A31 1.92804 0.00029 0.00000 -0.00438 -0.00405 1.92400 A32 1.86827 0.00009 0.00000 0.00400 0.00441 1.87268 A33 1.98113 -0.00070 0.00000 0.00107 -0.00014 1.98099 A34 1.86163 -0.00016 0.00000 -0.00264 -0.00281 1.85881 A35 1.91837 0.00044 0.00000 0.00079 0.00118 1.91955 A36 1.90175 0.00006 0.00000 0.00107 0.00138 1.90313 A37 1.98386 -0.00094 0.00000 -0.00017 -0.00149 1.98238 A38 1.91382 0.00037 0.00000 0.00513 0.00559 1.91941 A39 1.88580 0.00021 0.00000 -0.00790 -0.00757 1.87823 A40 1.91447 0.00052 0.00000 0.00326 0.00356 1.91803 A41 1.90340 0.00015 0.00000 0.00030 0.00073 1.90413 A42 1.85805 -0.00028 0.00000 -0.00087 -0.00106 1.85699 A43 1.88394 -0.00030 0.00000 0.00043 0.00046 1.88440 A44 1.90170 0.00031 0.00000 0.00116 0.00102 1.90271 A45 2.35325 0.00003 0.00000 -0.00112 -0.00105 2.35221 A46 2.02820 -0.00034 0.00000 -0.00004 0.00003 2.02824 A47 1.90248 0.00035 0.00000 0.00057 0.00045 1.90292 A48 2.35102 0.00012 0.00000 0.00093 0.00099 2.35202 A49 2.02966 -0.00047 0.00000 -0.00152 -0.00146 2.02820 D1 -1.15615 -0.00056 0.00000 0.00430 0.00453 -1.15162 D2 -2.95828 -0.00002 0.00000 0.00276 0.00271 -2.95558 D3 0.55402 0.00048 0.00000 0.02635 0.02613 0.58016 D4 1.81004 -0.00048 0.00000 0.01004 0.01026 1.82030 D5 0.00791 0.00006 0.00000 0.00850 0.00843 0.01634 D6 -2.76297 0.00056 0.00000 0.03209 0.03186 -2.73111 D7 -0.02333 -0.00006 0.00000 0.01401 0.01399 -0.00934 D8 2.95243 0.00008 0.00000 0.01244 0.01239 2.96483 D9 -2.99053 -0.00018 0.00000 0.00866 0.00864 -2.98188 D10 -0.01476 -0.00004 0.00000 0.00709 0.00705 -0.00772 D11 -2.97888 -0.00031 0.00000 -0.04139 -0.04146 -3.02034 D12 1.08366 -0.00083 0.00000 -0.04806 -0.04807 1.03559 D13 -0.87522 -0.00049 0.00000 -0.03990 -0.03991 -0.91513 D14 -0.86038 0.00003 0.00000 -0.03790 -0.03788 -0.89826 D15 -3.08103 -0.00049 0.00000 -0.04457 -0.04449 -3.12552 D16 1.24328 -0.00015 0.00000 -0.03641 -0.03633 1.20695 D17 1.18247 -0.00014 0.00000 -0.03435 -0.03408 1.14839 D18 -1.03817 -0.00066 0.00000 -0.04102 -0.04069 -1.07886 D19 -2.99705 -0.00032 0.00000 -0.03286 -0.03253 -3.02959 D20 -0.44071 0.00003 0.00000 -0.08040 -0.08039 -0.52109 D21 -2.59049 -0.00026 0.00000 -0.08841 -0.08823 -2.67873 D22 1.67430 -0.00024 0.00000 -0.08574 -0.08574 1.58856 D23 1.28869 0.00027 0.00000 -0.06017 -0.06041 1.22827 D24 -0.86110 -0.00002 0.00000 -0.06817 -0.06826 -0.92936 D25 -2.87949 0.00000 0.00000 -0.06550 -0.06577 -2.94526 D26 3.05819 0.00035 0.00000 -0.05790 -0.05801 3.00018 D27 0.90840 0.00007 0.00000 -0.06591 -0.06586 0.84255 D28 -1.10998 0.00008 0.00000 -0.06324 -0.06337 -1.17335 D29 1.14704 0.00073 0.00000 0.00236 0.00213 1.14917 D30 -1.82768 0.00064 0.00000 0.00363 0.00343 -1.82425 D31 2.94094 0.00018 0.00000 0.01052 0.01048 2.95142 D32 -0.03378 0.00009 0.00000 0.01179 0.01178 -0.02200 D33 -0.59431 -0.00037 0.00000 0.00016 0.00028 -0.59403 D34 2.71416 -0.00045 0.00000 0.00143 0.00157 2.71573 D35 -0.92894 0.00052 0.00000 -0.04376 -0.04381 -0.97275 D36 3.12501 0.00007 0.00000 -0.04424 -0.04420 3.08081 D37 1.01077 0.00016 0.00000 -0.04034 -0.04037 0.97040 D38 -3.05456 0.00031 0.00000 -0.04256 -0.04269 -3.09724 D39 0.99939 -0.00013 0.00000 -0.04303 -0.04307 0.95632 D40 -1.11485 -0.00004 0.00000 -0.03914 -0.03924 -1.15409 D41 1.16931 0.00063 0.00000 -0.03521 -0.03559 1.13372 D42 -1.05993 0.00018 0.00000 -0.03569 -0.03598 -1.09591 D43 3.10902 0.00027 0.00000 -0.03179 -0.03215 3.07687 D44 2.82416 0.00009 0.00000 -0.05986 -0.06006 2.76410 D45 -1.43867 0.00010 0.00000 -0.06302 -0.06304 -1.50171 D46 0.66035 -0.00019 0.00000 -0.05829 -0.05838 0.60198 D47 1.06522 -0.00025 0.00000 -0.06288 -0.06292 1.00230 D48 3.08557 -0.00024 0.00000 -0.06604 -0.06590 3.01967 D49 -1.09859 -0.00054 0.00000 -0.06132 -0.06124 -1.15983 D50 -0.69816 -0.00026 0.00000 -0.06886 -0.06894 -0.76710 D51 1.32219 -0.00025 0.00000 -0.07201 -0.07193 1.25027 D52 -2.86197 -0.00055 0.00000 -0.06729 -0.06727 -2.92923 D53 -0.08946 0.00012 0.00000 0.05305 0.05300 -0.03645 D54 1.70225 -0.00006 0.00000 0.04191 0.04166 1.74391 D55 -1.92013 0.00020 0.00000 0.03508 0.03491 -1.88522 D56 -1.83932 0.00011 0.00000 0.03753 0.03774 -1.80158 D57 -0.04761 -0.00007 0.00000 0.02639 0.02640 -0.02122 D58 2.61320 0.00019 0.00000 0.01956 0.01964 2.63284 D59 1.81423 -0.00011 0.00000 0.02651 0.02662 1.84085 D60 -2.67724 -0.00030 0.00000 0.01537 0.01528 -2.66197 D61 -0.01644 -0.00003 0.00000 0.00854 0.00852 -0.00792 D62 1.96685 -0.00067 0.00000 -0.00937 -0.00978 1.95707 D63 -1.18273 -0.00066 0.00000 -0.01184 -0.01219 -1.19491 D64 -2.65801 -0.00025 0.00000 -0.01595 -0.01594 -2.67395 D65 0.47560 -0.00023 0.00000 -0.01842 -0.01834 0.45725 D66 0.00737 0.00023 0.00000 -0.00542 -0.00536 0.00201 D67 3.14098 0.00025 0.00000 -0.00789 -0.00776 3.13322 D68 -1.93414 0.00037 0.00000 -0.00927 -0.00888 -1.94302 D69 1.21703 0.00026 0.00000 -0.00946 -0.00913 1.20790 D70 0.02037 -0.00015 0.00000 -0.00894 -0.00900 0.01137 D71 -3.11164 -0.00026 0.00000 -0.00913 -0.00925 -3.12089 D72 2.70973 0.00031 0.00000 -0.01265 -0.01266 2.69707 D73 -0.42228 0.00020 0.00000 -0.01284 -0.01291 -0.43519 D74 -0.14513 0.00030 0.00000 0.09182 0.09173 -0.05341 D75 2.00430 0.00051 0.00000 0.10085 0.10067 2.10498 D76 -2.25027 0.00055 0.00000 0.10180 0.10183 -2.14845 D77 -2.31419 0.00010 0.00000 0.09618 0.09624 -2.21795 D78 -0.16476 0.00030 0.00000 0.10521 0.10519 -0.05957 D79 1.86385 0.00035 0.00000 0.10616 0.10634 1.97019 D80 1.93483 0.00001 0.00000 0.09829 0.09816 2.03300 D81 -2.19892 0.00022 0.00000 0.10733 0.10711 -2.09181 D82 -0.17031 0.00026 0.00000 0.10827 0.10826 -0.06204 D83 -0.01567 0.00030 0.00000 0.00548 0.00559 -0.01008 D84 3.11835 0.00039 0.00000 0.00562 0.00578 3.12413 D85 0.00541 -0.00032 0.00000 -0.00017 -0.00028 0.00513 D86 -3.12985 -0.00034 0.00000 0.00178 0.00161 -3.12824 Item Value Threshold Converged? Maximum Force 0.008531 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.209683 0.001800 NO RMS Displacement 0.042960 0.001200 NO Predicted change in Energy=-4.406593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.148043 1.165879 -0.029702 2 6 0 -2.557950 1.816943 -1.191011 3 6 0 -2.533799 -0.897457 -1.179745 4 6 0 -2.129798 -0.230690 -0.025140 5 1 0 -1.697862 1.730116 0.801221 6 1 0 -1.658871 -0.777905 0.805527 7 6 0 -0.900756 1.179467 -2.424066 8 1 0 -1.269849 1.841583 -3.211552 9 6 0 -0.914178 -0.229123 -2.447470 10 1 0 -1.312877 -0.855641 -3.249182 11 1 0 -2.364547 -1.982179 -1.278342 12 1 0 -2.418171 2.905970 -1.289792 13 6 0 -3.613095 -0.315151 -2.026836 14 1 0 -3.551975 -0.725222 -3.069546 15 1 0 -4.596507 -0.664119 -1.602950 16 6 0 -3.600635 1.207075 -2.064771 17 1 0 -3.470571 1.561834 -3.121916 18 1 0 -4.601168 1.592343 -1.721038 19 8 0 0.913346 0.434643 -1.110333 20 6 0 0.237905 -0.689757 -1.624877 21 8 0 0.699687 -1.779408 -1.326086 22 6 0 0.254116 1.588823 -1.577084 23 8 0 0.728532 2.658285 -1.229429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393035 0.000000 3 C 2.393483 2.714530 0.000000 4 C 1.396696 2.394863 1.393165 0.000000 5 H 1.100663 2.171700 3.395166 2.171221 0.000000 6 H 2.171450 3.395253 2.172808 1.100556 2.508328 7 C 2.699795 2.161734 2.920407 3.042028 3.367650 8 H 3.369269 2.396330 3.637052 3.897057 4.037074 9 C 3.051894 2.909821 2.162630 2.710243 3.873857 10 H 3.892184 3.595688 2.403116 3.384135 4.820800 11 H 3.393559 3.805043 1.102265 2.166411 4.306992 12 H 2.165344 1.102396 3.806775 3.394280 2.504759 13 C 2.885892 2.521459 1.490478 2.492808 3.981098 14 H 3.845509 3.313545 2.153531 3.396404 4.944619 15 H 3.437875 3.237449 2.118564 2.960068 4.462572 16 C 2.500645 1.490834 2.520013 2.896657 3.479659 17 H 3.386392 2.150895 3.270731 3.821104 4.308343 18 H 3.010035 2.122760 3.281176 3.508160 3.848371 19 O 3.327848 3.737266 3.696230 3.298642 3.485785 20 C 3.417707 3.780025 2.814894 2.894118 3.935598 21 O 4.297080 4.854295 3.354800 3.478071 4.752940 22 C 2.888536 2.847597 3.756586 3.376716 3.080019 23 O 3.455619 3.392683 4.825823 4.238696 3.297336 6 7 8 9 10 6 H 0.000000 7 C 3.851794 0.000000 8 H 4.811442 1.093051 0.000000 9 C 3.381969 1.408849 2.235654 0.000000 10 H 4.070186 2.234351 2.697829 1.092807 0.000000 11 H 2.508139 3.667611 4.422309 2.558053 2.501860 12 H 4.305559 2.563189 2.478855 3.664836 4.382989 13 C 3.472090 3.122252 3.397919 2.732853 2.660311 14 H 4.313097 3.327679 3.437551 2.755189 2.250075 15 H 3.800449 4.210893 4.464616 3.802891 3.678177 16 C 3.993645 2.723821 2.673999 3.070208 3.300221 17 H 4.917462 2.690195 2.220241 3.193360 3.242841 18 H 4.545186 3.789164 3.658065 4.176043 4.375009 19 O 3.428862 2.360428 3.340799 2.359737 3.345979 20 C 3.084216 2.330076 3.346423 1.488670 2.251846 21 O 3.333104 3.538632 4.532728 2.503087 2.932927 22 C 3.864940 1.489523 2.248964 2.329680 3.350639 23 O 4.652756 2.503725 2.930757 3.538254 4.538108 11 12 13 14 15 11 H 0.000000 12 H 4.888456 0.000000 13 C 2.213164 3.513786 0.000000 14 H 2.489646 4.199832 1.122113 0.000000 15 H 2.612336 4.193894 1.126303 1.801578 0.000000 16 C 3.509661 2.210216 1.522750 2.178465 2.169426 17 H 4.145127 2.504181 2.177747 2.289103 2.920592 18 H 4.239771 2.584001 2.169870 2.879303 2.259555 19 O 4.076007 4.151948 4.678764 5.012274 5.639896 20 C 2.926294 4.482887 3.890000 4.056047 4.834530 21 O 3.071307 5.628066 4.608165 4.714615 5.419428 22 C 4.438322 2.993081 4.333903 4.697721 5.348361 23 O 5.577045 3.157014 5.322302 5.758202 6.287601 16 17 18 19 20 16 C 0.000000 17 H 1.122642 0.000000 18 H 1.125899 1.800455 0.000000 19 O 4.677994 4.953357 5.667723 0.000000 20 C 4.304169 4.589508 5.351061 1.408989 0.000000 21 O 5.287486 5.637371 6.294740 2.234775 1.220597 22 C 3.904187 4.032434 4.857419 1.408749 2.279139 23 O 4.641712 4.734572 5.457436 2.234485 3.406828 21 22 23 21 O 0.000000 22 C 3.406834 0.000000 23 O 4.438839 1.220525 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 0.855973 -0.735754 1.420264 2 6 0 1.319049 -1.364654 0.266751 3 6 0 1.288135 1.349036 0.326806 4 6 0 0.834310 0.660464 1.449668 5 1 0 0.370291 -1.315905 2.219637 6 1 0 0.325343 1.191548 2.268280 7 6 0 -0.282656 -0.706987 -1.027508 8 1 0 0.122909 -1.353900 -1.809672 9 6 0 -0.271458 0.701814 -1.024394 10 1 0 0.161340 1.343619 -1.795757 11 1 0 1.120965 2.435140 0.240664 12 1 0 1.186361 -2.451879 0.141799 13 6 0 2.405676 0.784075 -0.481555 14 1 0 2.390426 1.213237 -1.518244 15 1 0 3.368281 1.126620 -0.007621 16 6 0 2.398452 -0.737208 -0.547980 17 1 0 2.316745 -1.072581 -1.616238 18 1 0 3.383454 -1.127268 -0.166831 19 8 0 -2.155562 0.010756 0.216956 20 6 0 -1.460332 1.145468 -0.246006 21 8 0 -1.937568 2.228728 0.051735 22 6 0 -1.473397 -1.133629 -0.240873 23 8 0 -1.960449 -2.210031 0.065428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582094 0.8581916 0.6509964 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 468.6465084829 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.007868 0.000009 -0.001429 Ang= 0.92 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) = -0.514534704254E-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 -0.000144663 0.000502455 0.000144266 2 6 0.000176511 -0.000064777 -0.000269594 3 6 -0.000007079 -0.000018077 -0.000251483 4 6 0.000045920 -0.000418911 0.000132247 5 1 0.000019140 0.000034780 0.000018664 6 1 0.000033442 -0.000028649 0.000020506 7 6 -0.000173123 -0.000164367 -0.000134249 8 1 -0.000111477 -0.000050754 0.000010970 9 6 -0.000109740 0.000204144 0.000077922 10 1 0.000072530 -0.000046989 0.000004473 11 1 -0.000103110 -0.000029442 0.000025188 12 1 0.000070378 0.000000383 0.000016198 13 6 0.000005161 -0.000083173 0.000067666 14 1 0.000165202 0.000020598 -0.000020604 15 1 -0.000055830 -0.000090540 -0.000156802 16 6 0.000052633 0.000153689 0.000095512 17 1 -0.000108441 0.000096914 -0.000004934 18 1 0.000022172 -0.000029482 0.000141830 19 8 0.000041754 -0.000014388 0.000107582 20 6 0.000050608 -0.000051939 0.000019552 21 8 0.000008104 -0.000076300 0.000020305 22 6 0.000013284 0.000089992 -0.000027652 23 8 0.000036626 0.000064834 -0.000037566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502455 RMS 0.000122485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000463881 RMS 0.000061662 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 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06225 0.00120 0.00423 0.00866 0.00901 Eigenvalues --- 0.01106 0.01318 0.01355 0.01885 0.02212 Eigenvalues --- 0.02503 0.02654 0.02796 0.03325 0.03593 Eigenvalues --- 0.03671 0.03781 0.04145 0.04195 0.04369 Eigenvalues --- 0.04548 0.04594 0.04925 0.05293 0.06326 Eigenvalues --- 0.06497 0.07315 0.07576 0.08081 0.08112 Eigenvalues --- 0.08757 0.09619 0.09887 0.10253 0.12271 Eigenvalues --- 0.13518 0.15653 0.16933 0.18068 0.28136 Eigenvalues --- 0.31722 0.32339 0.32445 0.33171 0.37129 Eigenvalues --- 0.38060 0.39549 0.39840 0.40470 0.41018 Eigenvalues --- 0.41722 0.41872 0.42502 0.43532 0.44544 Eigenvalues --- 0.45780 0.49110 0.49634 0.54842 0.62047 Eigenvalues --- 0.73084 1.19468 1.20720 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D6 1 0.57164 0.54645 0.14368 -0.13706 -0.13178 D34 D64 D3 D33 D72 1 0.12653 -0.12398 -0.12125 0.12009 0.11921 RFO step: Lambda0=7.679613564D-08 Lambda=-1.05323253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02730407 RMS(Int)= 0.00034643 Iteration 2 RMS(Cart)= 0.00046410 RMS(Int)= 0.00008910 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 0.00005 0.00000 -0.00022 -0.00020 2.63225 R2 2.63937 0.00046 0.00000 0.00287 0.00294 2.64231 R3 2.07995 0.00004 0.00000 -0.00004 -0.00004 2.07991 R4 4.08509 -0.00007 0.00000 0.00165 0.00164 4.08672 R5 2.08323 0.00001 0.00000 0.00002 0.00002 2.08325 R6 2.81727 -0.00010 0.00000 -0.00086 -0.00086 2.81641 R7 2.63270 0.00017 0.00000 -0.00017 -0.00014 2.63256 R8 4.08678 -0.00006 0.00000 0.00043 0.00041 4.08719 R9 2.08298 0.00001 0.00000 0.00024 0.00024 2.08322 R10 2.81659 -0.00005 0.00000 -0.00008 -0.00009 2.81651 R11 2.07975 0.00004 0.00000 0.00020 0.00020 2.07995 R12 2.06557 0.00000 0.00000 -0.00019 -0.00019 2.06538 R13 2.66234 -0.00009 0.00000 -0.00146 -0.00157 2.66077 R14 2.81479 0.00008 0.00000 -0.00029 -0.00030 2.81449 R15 2.06511 0.00000 0.00000 0.00025 0.00025 2.06536 R16 2.81318 0.00012 0.00000 0.00149 0.00148 2.81466 R17 2.12049 0.00002 0.00000 0.00068 0.00068 2.12116 R18 2.12840 0.00002 0.00000 -0.00035 -0.00035 2.12806 R19 2.87758 0.00016 0.00000 0.00087 0.00087 2.87845 R20 2.12149 0.00002 0.00000 -0.00026 -0.00026 2.12122 R21 2.12764 0.00001 0.00000 0.00042 0.00042 2.12806 R22 2.66260 0.00008 0.00000 0.00011 0.00016 2.66276 R23 2.66215 0.00011 0.00000 0.00060 0.00064 2.66279 R24 2.30659 0.00008 0.00000 -0.00004 -0.00004 2.30655 R25 2.30646 0.00006 0.00000 0.00008 0.00008 2.30654 A1 2.06450 -0.00008 0.00000 -0.00164 -0.00175 2.06276 A2 2.10611 0.00002 0.00000 0.00139 0.00145 2.10756 A3 2.09992 0.00005 0.00000 0.00013 0.00019 2.10011 A4 1.68315 0.00009 0.00000 0.00684 0.00683 1.68998 A5 2.09335 -0.00004 0.00000 0.00031 0.00034 2.09368 A6 2.09810 0.00003 0.00000 -0.00484 -0.00496 2.09314 A7 1.71429 0.00003 0.00000 -0.00326 -0.00318 1.71111 A8 1.65211 -0.00010 0.00000 0.00214 0.00206 1.65417 A9 2.02671 0.00000 0.00000 0.00225 0.00233 2.02904 A10 1.69183 0.00004 0.00000 -0.00268 -0.00268 1.68915 A11 2.09507 -0.00002 0.00000 -0.00142 -0.00140 2.09367 A12 2.08751 0.00003 0.00000 0.00566 0.00555 2.09306 A13 1.70791 0.00004 0.00000 0.00293 0.00301 1.71093 A14 1.65933 -0.00008 0.00000 -0.00438 -0.00448 1.65485 A15 2.03177 -0.00001 0.00000 -0.00258 -0.00249 2.02927 A16 2.06242 -0.00006 0.00000 0.00082 0.00072 2.06314 A17 2.10044 0.00004 0.00000 -0.00048 -0.00044 2.10001 A18 2.10789 0.00002 0.00000 -0.00065 -0.00060 2.10729 A19 1.54425 -0.00001 0.00000 0.00216 0.00228 1.54652 A20 1.87235 0.00006 0.00000 0.00549 0.00520 1.87755 A21 1.76092 -0.00005 0.00000 -0.01559 -0.01543 1.74549 A22 2.20242 -0.00003 0.00000 -0.00078 -0.00079 2.20163 A23 2.10018 0.00001 0.00000 0.00330 0.00327 2.10345 A24 1.86670 0.00002 0.00000 0.00089 0.00091 1.86761 A25 1.88218 0.00004 0.00000 -0.00406 -0.00436 1.87782 A26 1.55044 -0.00004 0.00000 -0.00508 -0.00496 1.54548 A27 1.73153 0.00000 0.00000 0.01411 0.01426 1.74579 A28 2.20045 -0.00002 0.00000 0.00160 0.00158 2.20204 A29 1.86797 0.00004 0.00000 -0.00028 -0.00026 1.86771 A30 2.10637 -0.00002 0.00000 -0.00315 -0.00315 2.10322 A31 1.92400 -0.00003 0.00000 -0.00299 -0.00285 1.92114 A32 1.87268 0.00002 0.00000 0.00286 0.00298 1.87565 A33 1.98099 -0.00002 0.00000 0.00115 0.00073 1.98172 A34 1.85881 -0.00001 0.00000 -0.00115 -0.00121 1.85760 A35 1.91955 0.00001 0.00000 -0.00069 -0.00059 1.91896 A36 1.90313 0.00003 0.00000 0.00081 0.00096 1.90409 A37 1.98238 0.00008 0.00000 0.00035 -0.00007 1.98231 A38 1.91941 -0.00006 0.00000 0.00118 0.00131 1.92072 A39 1.87823 -0.00003 0.00000 -0.00269 -0.00257 1.87565 A40 1.91803 -0.00001 0.00000 0.00072 0.00082 1.91886 A41 1.90413 0.00001 0.00000 -0.00034 -0.00019 1.90394 A42 1.85699 0.00001 0.00000 0.00071 0.00065 1.85765 A43 1.88440 -0.00002 0.00000 -0.00011 -0.00010 1.88430 A44 1.90271 -0.00003 0.00000 -0.00018 -0.00023 1.90248 A45 2.35221 -0.00001 0.00000 -0.00020 -0.00017 2.35203 A46 2.02824 0.00003 0.00000 0.00037 0.00040 2.02863 A47 1.90292 0.00000 0.00000 -0.00026 -0.00032 1.90261 A48 2.35202 -0.00003 0.00000 -0.00014 -0.00011 2.35191 A49 2.02820 0.00003 0.00000 0.00040 0.00043 2.02863 D1 -1.15162 0.00008 0.00000 0.00235 0.00246 -1.14915 D2 -2.95558 0.00000 0.00000 0.00190 0.00191 -2.95367 D3 0.58016 0.00002 0.00000 0.00802 0.00796 0.58812 D4 1.82030 0.00005 0.00000 0.00163 0.00172 1.82203 D5 0.01634 -0.00003 0.00000 0.00118 0.00117 0.01751 D6 -2.73111 0.00000 0.00000 0.00730 0.00722 -2.72389 D7 -0.00934 0.00001 0.00000 0.00923 0.00923 -0.00011 D8 2.96483 -0.00002 0.00000 0.00709 0.00707 2.97189 D9 -2.98188 0.00004 0.00000 0.00982 0.00984 -2.97205 D10 -0.00772 0.00000 0.00000 0.00767 0.00767 -0.00004 D11 -3.02034 -0.00003 0.00000 -0.03145 -0.03149 -3.05183 D12 1.03559 -0.00001 0.00000 -0.03255 -0.03259 1.00300 D13 -0.91513 -0.00003 0.00000 -0.02893 -0.02893 -0.94406 D14 -0.89826 -0.00005 0.00000 -0.03022 -0.03022 -0.92848 D15 -3.12552 -0.00002 0.00000 -0.03133 -0.03132 3.12634 D16 1.20695 -0.00004 0.00000 -0.02770 -0.02766 1.17929 D17 1.14839 -0.00006 0.00000 -0.02802 -0.02794 1.12045 D18 -1.07886 -0.00004 0.00000 -0.02913 -0.02905 -1.10791 D19 -3.02959 -0.00005 0.00000 -0.02550 -0.02538 -3.05497 D20 -0.52109 -0.00010 0.00000 -0.04137 -0.04136 -0.56246 D21 -2.67873 -0.00010 0.00000 -0.04347 -0.04340 -2.72213 D22 1.58856 -0.00006 0.00000 -0.04345 -0.04344 1.54513 D23 1.22827 -0.00005 0.00000 -0.03296 -0.03307 1.19520 D24 -0.92936 -0.00005 0.00000 -0.03507 -0.03511 -0.96447 D25 -2.94526 -0.00002 0.00000 -0.03504 -0.03514 -2.98040 D26 3.00018 -0.00007 0.00000 -0.03512 -0.03517 2.96501 D27 0.84255 -0.00006 0.00000 -0.03723 -0.03721 0.80534 D28 -1.17335 -0.00003 0.00000 -0.03721 -0.03724 -1.21059 D29 1.14917 -0.00007 0.00000 0.00025 0.00014 1.14931 D30 -1.82425 -0.00004 0.00000 0.00239 0.00230 -1.82195 D31 2.95142 0.00000 0.00000 0.00169 0.00168 2.95310 D32 -0.02200 0.00003 0.00000 0.00383 0.00384 -0.01817 D33 -0.59403 -0.00001 0.00000 0.00573 0.00579 -0.58824 D34 2.71573 0.00002 0.00000 0.00787 0.00794 2.72368 D35 -0.97275 -0.00007 0.00000 -0.03208 -0.03205 -1.00480 D36 3.08081 -0.00005 0.00000 -0.03090 -0.03088 3.04993 D37 0.97040 -0.00002 0.00000 -0.02784 -0.02783 0.94258 D38 -3.09724 -0.00007 0.00000 -0.03064 -0.03065 -3.12789 D39 0.95632 -0.00004 0.00000 -0.02946 -0.02948 0.92684 D40 -1.15409 -0.00002 0.00000 -0.02640 -0.02643 -1.18052 D41 1.13372 -0.00005 0.00000 -0.02762 -0.02770 1.10602 D42 -1.09591 -0.00003 0.00000 -0.02644 -0.02653 -1.12244 D43 3.07687 0.00000 0.00000 -0.02338 -0.02348 3.05339 D44 2.76410 -0.00003 0.00000 -0.04141 -0.04148 2.72263 D45 -1.50171 -0.00005 0.00000 -0.04274 -0.04275 -1.54446 D46 0.60198 -0.00002 0.00000 -0.03904 -0.03904 0.56294 D47 1.00230 -0.00004 0.00000 -0.03680 -0.03676 0.96554 D48 3.01967 -0.00006 0.00000 -0.03813 -0.03803 2.98164 D49 -1.15983 -0.00002 0.00000 -0.03443 -0.03432 -1.19415 D50 -0.76710 -0.00004 0.00000 -0.03733 -0.03736 -0.80446 D51 1.25027 -0.00006 0.00000 -0.03867 -0.03863 1.21163 D52 -2.92923 -0.00002 0.00000 -0.03497 -0.03492 -2.96415 D53 -0.03645 0.00007 0.00000 0.03763 0.03762 0.00117 D54 1.74391 0.00005 0.00000 0.02835 0.02826 1.77217 D55 -1.88522 0.00004 0.00000 0.02350 0.02345 -1.86177 D56 -1.80158 0.00005 0.00000 0.03069 0.03078 -1.77080 D57 -0.02122 0.00002 0.00000 0.02142 0.02141 0.00020 D58 2.63284 0.00002 0.00000 0.01657 0.01660 2.64944 D59 1.84085 0.00005 0.00000 0.02271 0.02277 1.86362 D60 -2.66197 0.00002 0.00000 0.01344 0.01340 -2.64856 D61 -0.00792 0.00002 0.00000 0.00859 0.00859 0.00068 D62 1.95707 0.00001 0.00000 -0.00915 -0.00934 1.94773 D63 -1.19491 0.00001 0.00000 -0.00916 -0.00932 -1.20423 D64 -2.67395 -0.00002 0.00000 -0.01519 -0.01521 -2.68916 D65 0.45725 -0.00002 0.00000 -0.01521 -0.01519 0.44206 D66 0.00201 -0.00004 0.00000 -0.00912 -0.00909 -0.00708 D67 3.13322 -0.00004 0.00000 -0.00914 -0.00907 3.12415 D68 -1.94302 -0.00005 0.00000 -0.00648 -0.00629 -1.94931 D69 1.20790 -0.00005 0.00000 -0.00555 -0.00539 1.20251 D70 0.01137 0.00000 0.00000 -0.00541 -0.00544 0.00593 D71 -3.12089 0.00000 0.00000 -0.00447 -0.00454 -3.12543 D72 2.69707 0.00000 0.00000 -0.00840 -0.00840 2.68867 D73 -0.43519 0.00000 0.00000 -0.00746 -0.00749 -0.44269 D74 -0.05341 0.00006 0.00000 0.05300 0.05300 -0.00040 D75 2.10498 0.00003 0.00000 0.05536 0.05530 2.16028 D76 -2.14845 0.00004 0.00000 0.05643 0.05645 -2.09200 D77 -2.21795 0.00010 0.00000 0.05661 0.05667 -2.16128 D78 -0.05957 0.00007 0.00000 0.05897 0.05897 -0.00060 D79 1.97019 0.00008 0.00000 0.06005 0.06011 2.03030 D80 2.03300 0.00009 0.00000 0.05793 0.05791 2.09091 D81 -2.09181 0.00006 0.00000 0.06028 0.06022 -2.03159 D82 -0.06204 0.00007 0.00000 0.06136 0.06136 -0.00068 D83 -0.01008 -0.00002 0.00000 -0.00034 -0.00028 -0.01036 D84 3.12413 -0.00003 0.00000 -0.00108 -0.00100 3.12313 D85 0.00513 0.00004 0.00000 0.00572 0.00566 0.01079 D86 -3.12824 0.00004 0.00000 0.00573 0.00564 -3.12260 Item Value Threshold Converged? Maximum Force 0.000464 0.000450 NO RMS Force 0.000062 0.000300 YES Maximum Displacement 0.112531 0.001800 NO RMS Displacement 0.027302 0.001200 NO Predicted change in Energy=-5.679670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140047 1.157174 -0.025649 2 6 0 -2.545079 1.815356 -1.184525 3 6 0 -2.546177 -0.899357 -1.184557 4 6 0 -2.140566 -0.241076 -0.025743 5 1 0 -1.679327 1.712704 0.805333 6 1 0 -1.680186 -0.796973 0.805212 7 6 0 -0.907780 1.161719 -2.437063 8 1 0 -1.293412 1.805757 -3.231446 9 6 0 -0.907562 -0.246298 -2.436103 10 1 0 -1.292721 -0.891893 -3.229439 11 1 0 -2.391403 -1.986381 -1.283035 12 1 0 -2.390119 2.902366 -1.283030 13 6 0 -3.606619 -0.303358 -2.045741 14 1 0 -3.510148 -0.686427 -3.096405 15 1 0 -4.599608 -0.671110 -1.662499 16 6 0 -3.605633 1.219849 -2.045820 17 1 0 -3.508030 1.602590 -3.096532 18 1 0 -4.598462 1.588768 -1.663275 19 8 0 0.912560 0.458822 -1.109162 20 6 0 0.246220 -0.681322 -1.600631 21 8 0 0.714974 -1.761119 -1.277974 22 6 0 0.246396 1.598072 -1.602992 23 8 0 0.715666 2.678444 -1.283043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392928 0.000000 3 C 2.395271 2.714713 0.000000 4 C 1.398250 2.394853 1.393091 0.000000 5 H 1.100641 2.172464 3.396168 2.172714 0.000000 6 H 2.172669 3.395785 2.172465 1.100662 2.509677 7 C 2.708029 2.162600 2.915673 3.049928 3.378165 8 H 3.378548 2.399301 3.616188 3.896630 4.056251 9 C 3.049433 2.915189 2.162848 2.707427 3.865258 10 H 3.896268 3.616527 2.398489 3.377288 4.817964 11 H 3.395016 3.806117 1.102395 2.165592 4.307153 12 H 2.165465 1.102409 3.806198 3.394742 2.506348 13 C 2.892189 2.521411 1.490432 2.496714 3.988432 14 H 3.834785 3.293260 2.151683 3.391616 4.932676 15 H 3.474383 3.260685 2.120638 2.985094 4.505642 16 C 2.496590 1.490380 2.520963 2.891615 3.476009 17 H 3.391178 2.151351 3.292499 3.833902 4.310549 18 H 2.985279 2.120595 3.260646 3.474348 3.825014 19 O 3.313625 3.714988 3.716611 3.314398 3.457657 20 C 3.399251 3.768010 2.831631 2.893240 3.902276 21 O 4.270351 4.840233 3.374384 3.468821 4.705348 22 C 2.894394 2.831018 3.769709 3.401143 3.085706 23 O 3.471369 3.374475 4.842517 4.273460 3.321138 6 7 8 9 10 6 H 0.000000 7 C 3.865932 0.000000 8 H 4.818548 1.092951 0.000000 9 C 3.377323 1.408018 2.234363 0.000000 10 H 4.054324 2.234583 2.697650 1.092942 0.000000 11 H 2.506251 3.666532 4.402522 2.561101 2.488674 12 H 4.306955 2.561049 2.490310 3.666284 4.403315 13 C 3.476022 3.095693 3.347415 2.727736 2.664889 14 H 4.310869 3.259248 3.338134 2.720875 2.230896 15 H 3.824718 4.193902 4.418982 3.796068 3.665999 16 C 3.987894 2.726694 2.663712 3.095399 3.348129 17 H 4.931786 2.718560 2.228006 3.258371 3.338817 18 H 4.505721 3.795030 3.664641 4.193741 4.419781 19 O 3.458928 2.360301 3.344344 2.360257 3.344140 20 C 3.084233 2.329836 3.348968 1.489454 2.250710 21 O 3.317534 3.538333 4.535667 2.503711 2.931657 22 C 3.904793 1.489362 2.250778 2.329677 3.348751 23 O 4.709505 2.503555 2.931595 3.538154 4.535348 11 12 13 14 15 11 H 0.000000 12 H 4.888747 0.000000 13 C 2.211568 3.512587 0.000000 14 H 2.495953 4.173994 1.122471 0.000000 15 H 2.598095 4.218479 1.126119 1.800901 0.000000 16 C 3.512279 2.211376 1.523208 2.178700 2.170403 17 H 4.173289 2.495581 2.178651 2.289018 2.901328 18 H 4.218694 2.597479 2.170294 2.900827 2.259879 19 O 4.114052 4.112035 4.677722 4.982076 5.653931 20 C 2.959916 4.460266 3.896838 4.043225 4.846234 21 O 3.114539 5.602653 4.625008 4.723697 5.438820 22 C 4.461913 2.958847 4.319397 4.643365 5.351307 23 O 5.604861 3.113847 5.306128 5.698082 6.294095 16 17 18 19 20 16 C 0.000000 17 H 1.122503 0.000000 18 H 1.126122 1.800960 0.000000 19 O 4.676597 4.979906 5.652891 0.000000 20 C 4.318497 4.642021 5.350530 1.409071 0.000000 21 O 5.305036 5.696969 6.293076 2.235101 1.220573 22 C 3.895803 4.040593 4.845242 1.409090 2.279396 23 O 4.624170 4.720784 5.438007 2.235111 3.407238 21 22 23 21 O 0.000000 22 C 3.407252 0.000000 23 O 4.439566 1.220567 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 0.846945 -0.697792 1.437608 2 6 0 1.302282 -1.357537 0.298461 3 6 0 1.304933 1.357173 0.295377 4 6 0 0.848268 0.700456 1.435940 5 1 0 0.349731 -1.252113 2.248111 6 1 0 0.352031 1.257562 2.245161 7 6 0 -0.277850 -0.704508 -1.025766 8 1 0 0.142050 -1.349672 -1.801645 9 6 0 -0.277303 0.703510 -1.026425 10 1 0 0.142815 1.347978 -1.802752 11 1 0 1.155272 2.444162 0.188933 12 1 0 1.151192 -2.444579 0.194464 13 6 0 2.401958 0.759618 -0.517551 14 1 0 2.352106 1.141511 -1.571882 15 1 0 3.377303 1.127299 -0.091337 16 6 0 2.400105 -0.763588 -0.515934 17 1 0 2.348685 -1.147503 -1.569489 18 1 0 3.374898 -1.132578 -0.089582 19 8 0 -2.154543 0.000887 0.219812 20 6 0 -1.466537 1.140109 -0.243113 21 8 0 -1.948438 2.220526 0.057337 22 6 0 -1.467914 -1.139286 -0.242877 23 8 0 -1.951446 -2.219039 0.057313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573475 0.8579407 0.6508850 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 468.5942004519 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.005957 -0.000261 -0.000038 Ang= 0.68 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) = -0.515031284644E-01 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045357 -0.000905443 -0.000189863 2 6 -0.000119148 0.000050695 0.000361094 3 6 -0.000065037 0.000086855 0.000485298 4 6 0.000020959 0.000753269 -0.000252942 5 1 -0.000032828 -0.000054741 -0.000027098 6 1 -0.000031011 0.000056144 -0.000034173 7 6 0.000265097 0.000163176 -0.000058588 8 1 0.000016498 0.000031391 0.000028407 9 6 0.000227016 -0.000274252 -0.000015842 10 1 0.000010037 -0.000002568 0.000000909 11 1 -0.000007533 0.000021069 -0.000012738 12 1 0.000010834 -0.000019110 -0.000024893 13 6 0.000030332 0.000177099 -0.000054633 14 1 -0.000021176 0.000034899 0.000011586 15 1 0.000016521 0.000038724 0.000010796 16 6 -0.000098212 -0.000140456 -0.000158518 17 1 -0.000061851 -0.000042014 0.000005188 18 1 0.000013549 -0.000034008 0.000009580 19 8 -0.000048790 0.000005268 -0.000112484 20 6 -0.000081470 0.000124720 -0.000008582 21 8 -0.000022364 0.000091967 -0.000008507 22 6 -0.000055188 -0.000085988 0.000032585 23 8 -0.000011591 -0.000076697 0.000013416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905443 RMS 0.000182182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842657 RMS 0.000090299 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 4 5 6 7 8 9 10 12 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06519 0.00127 0.00274 0.00755 0.00891 Eigenvalues --- 0.01111 0.01314 0.01383 0.01881 0.02208 Eigenvalues --- 0.02518 0.02649 0.02752 0.03319 0.03595 Eigenvalues --- 0.03667 0.03775 0.04145 0.04162 0.04381 Eigenvalues --- 0.04546 0.04598 0.04921 0.05280 0.06248 Eigenvalues --- 0.06492 0.07318 0.07578 0.08097 0.08118 Eigenvalues --- 0.08763 0.09611 0.09891 0.10301 0.12273 Eigenvalues --- 0.13519 0.15655 0.16935 0.18054 0.28143 Eigenvalues --- 0.31717 0.32339 0.32446 0.33172 0.37208 Eigenvalues --- 0.38255 0.39548 0.39845 0.40520 0.41023 Eigenvalues --- 0.41778 0.41872 0.42506 0.43534 0.44586 Eigenvalues --- 0.45995 0.49105 0.49658 0.54880 0.62632 Eigenvalues --- 0.73161 1.19467 1.20725 Eigenvectors required to have negative eigenvalues: R4 R8 D58 D60 D64 1 0.57369 0.54477 0.15011 -0.13849 -0.13678 D6 D72 D34 D65 D73 1 -0.13155 0.12757 0.12530 -0.12054 0.11753 RFO step: Lambda0=3.053126471D-07 Lambda=-3.65858269D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00113273 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63225 -0.00010 0.00000 0.00022 0.00022 2.63248 R2 2.64231 -0.00084 0.00000 -0.00180 -0.00180 2.64051 R3 2.07991 -0.00006 0.00000 -0.00002 -0.00002 2.07989 R4 4.08672 0.00013 0.00000 -0.00035 -0.00035 4.08637 R5 2.08325 -0.00002 0.00000 -0.00008 -0.00008 2.08317 R6 2.81641 0.00012 0.00000 0.00028 0.00028 2.81669 R7 2.63256 -0.00028 0.00000 -0.00009 -0.00009 2.63247 R8 4.08719 0.00012 0.00000 -0.00064 -0.00064 4.08655 R9 2.08322 -0.00002 0.00000 -0.00006 -0.00006 2.08317 R10 2.81651 0.00006 0.00000 0.00017 0.00017 2.81668 R11 2.07995 -0.00007 0.00000 -0.00006 -0.00006 2.07989 R12 2.06538 -0.00001 0.00000 -0.00003 -0.00003 2.06535 R13 2.66077 0.00009 0.00000 0.00086 0.00086 2.66163 R14 2.81449 -0.00010 0.00000 -0.00022 -0.00022 2.81427 R15 2.06536 0.00000 0.00000 -0.00002 -0.00002 2.06534 R16 2.81466 -0.00016 0.00000 -0.00041 -0.00041 2.81425 R17 2.12116 -0.00002 0.00000 -0.00008 -0.00008 2.12109 R18 2.12806 -0.00002 0.00000 0.00000 0.00000 2.12805 R19 2.87845 -0.00024 0.00000 -0.00045 -0.00045 2.87799 R20 2.12122 -0.00002 0.00000 -0.00014 -0.00014 2.12108 R21 2.12806 -0.00002 0.00000 -0.00001 -0.00001 2.12805 R22 2.66276 -0.00012 0.00000 -0.00019 -0.00019 2.66257 R23 2.66279 -0.00013 0.00000 -0.00024 -0.00024 2.66255 R24 2.30655 -0.00009 0.00000 -0.00001 -0.00001 2.30654 R25 2.30654 -0.00007 0.00000 0.00000 0.00000 2.30654 A1 2.06276 0.00014 0.00000 0.00050 0.00050 2.06325 A2 2.10756 -0.00004 0.00000 -0.00039 -0.00039 2.10718 A3 2.10011 -0.00009 0.00000 0.00001 0.00001 2.10012 A4 1.68998 -0.00010 0.00000 -0.00142 -0.00142 1.68856 A5 2.09368 0.00006 0.00000 0.00025 0.00025 2.09393 A6 2.09314 -0.00005 0.00000 -0.00013 -0.00013 2.09301 A7 1.71111 -0.00006 0.00000 -0.00010 -0.00010 1.71100 A8 1.65417 0.00015 0.00000 0.00113 0.00113 1.65530 A9 2.02904 -0.00001 0.00000 0.00005 0.00005 2.02909 A10 1.68915 -0.00006 0.00000 -0.00050 -0.00050 1.68865 A11 2.09367 0.00004 0.00000 0.00025 0.00025 2.09393 A12 2.09306 -0.00003 0.00000 -0.00002 -0.00002 2.09303 A13 1.71093 -0.00005 0.00000 0.00012 0.00012 1.71105 A14 1.65485 0.00011 0.00000 0.00026 0.00026 1.65510 A15 2.02927 -0.00001 0.00000 -0.00018 -0.00018 2.02909 A16 2.06314 0.00010 0.00000 0.00012 0.00012 2.06326 A17 2.10001 -0.00007 0.00000 0.00011 0.00011 2.10012 A18 2.10729 -0.00002 0.00000 -0.00012 -0.00012 2.10717 A19 1.54652 0.00001 0.00000 0.00010 0.00010 1.54663 A20 1.87755 -0.00009 0.00000 0.00005 0.00005 1.87760 A21 1.74549 0.00004 0.00000 0.00032 0.00032 1.74581 A22 2.20163 0.00006 0.00000 0.00008 0.00008 2.20170 A23 2.10345 -0.00001 0.00000 -0.00017 -0.00017 2.10328 A24 1.86761 -0.00004 0.00000 -0.00014 -0.00014 1.86748 A25 1.87782 -0.00008 0.00000 -0.00027 -0.00027 1.87755 A26 1.54548 0.00005 0.00000 0.00128 0.00128 1.54676 A27 1.74579 0.00002 0.00000 -0.00009 -0.00009 1.74570 A28 2.20204 0.00004 0.00000 -0.00034 -0.00034 2.20169 A29 1.86771 -0.00004 0.00000 -0.00022 -0.00022 1.86749 A30 2.10322 0.00000 0.00000 0.00006 0.00006 2.10328 A31 1.92114 0.00004 0.00000 0.00017 0.00017 1.92131 A32 1.87565 -0.00001 0.00000 -0.00020 -0.00020 1.87546 A33 1.98172 0.00001 0.00000 0.00030 0.00030 1.98201 A34 1.85760 0.00001 0.00000 0.00011 0.00011 1.85771 A35 1.91896 0.00000 0.00000 -0.00007 -0.00007 1.91888 A36 1.90409 -0.00005 0.00000 -0.00033 -0.00033 1.90376 A37 1.98231 -0.00013 0.00000 -0.00031 -0.00031 1.98200 A38 1.92072 0.00009 0.00000 0.00058 0.00058 1.92130 A39 1.87565 0.00004 0.00000 -0.00022 -0.00022 1.87544 A40 1.91886 0.00004 0.00000 0.00003 0.00003 1.91889 A41 1.90394 -0.00001 0.00000 -0.00019 -0.00019 1.90375 A42 1.85765 -0.00002 0.00000 0.00012 0.00012 1.85776 A43 1.88430 0.00001 0.00000 0.00003 0.00003 1.88433 A44 1.90248 0.00005 0.00000 0.00023 0.00023 1.90271 A45 2.35203 0.00000 0.00000 0.00001 0.00001 2.35204 A46 2.02863 -0.00005 0.00000 -0.00024 -0.00024 2.02839 A47 1.90261 0.00002 0.00000 0.00011 0.00011 1.90272 A48 2.35191 0.00003 0.00000 0.00011 0.00011 2.35202 A49 2.02863 -0.00005 0.00000 -0.00022 -0.00022 2.02841 D1 -1.14915 -0.00011 0.00000 -0.00077 -0.00077 -1.14992 D2 -2.95367 0.00000 0.00000 0.00017 0.00017 -2.95350 D3 0.58812 -0.00001 0.00000 -0.00032 -0.00032 0.58780 D4 1.82203 -0.00007 0.00000 0.00006 0.00006 1.82209 D5 0.01751 0.00004 0.00000 0.00100 0.00100 0.01851 D6 -2.72389 0.00003 0.00000 0.00051 0.00051 -2.72338 D7 -0.00011 0.00000 0.00000 0.00012 0.00012 0.00001 D8 2.97189 0.00004 0.00000 0.00086 0.00086 2.97275 D9 -2.97205 -0.00004 0.00000 -0.00067 -0.00067 -2.97272 D10 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D11 -3.05183 -0.00002 0.00000 0.00141 0.00141 -3.05042 D12 1.00300 -0.00007 0.00000 0.00128 0.00128 1.00428 D13 -0.94406 -0.00002 0.00000 0.00128 0.00128 -0.94278 D14 -0.92848 0.00001 0.00000 0.00130 0.00130 -0.92718 D15 3.12634 -0.00004 0.00000 0.00117 0.00117 3.12752 D16 1.17929 0.00001 0.00000 0.00118 0.00118 1.18046 D17 1.12045 0.00002 0.00000 0.00157 0.00157 1.12202 D18 -1.10791 -0.00003 0.00000 0.00144 0.00144 -1.10647 D19 -3.05497 0.00002 0.00000 0.00144 0.00144 -3.05353 D20 -0.56246 0.00008 0.00000 0.00016 0.00016 -0.56230 D21 -2.72213 0.00005 0.00000 -0.00010 -0.00010 -2.72223 D22 1.54513 0.00001 0.00000 -0.00043 -0.00043 1.54470 D23 1.19520 0.00004 0.00000 -0.00084 -0.00084 1.19436 D24 -0.96447 0.00001 0.00000 -0.00111 -0.00111 -0.96557 D25 -2.98040 -0.00003 0.00000 -0.00143 -0.00143 -2.98183 D26 2.96501 0.00005 0.00000 -0.00036 -0.00036 2.96465 D27 0.80534 0.00002 0.00000 -0.00062 -0.00062 0.80472 D28 -1.21059 -0.00002 0.00000 -0.00095 -0.00095 -1.21154 D29 1.14931 0.00011 0.00000 0.00049 0.00049 1.14981 D30 -1.82195 0.00007 0.00000 -0.00028 -0.00028 -1.82223 D31 2.95310 0.00002 0.00000 0.00040 0.00040 2.95349 D32 -0.01817 -0.00002 0.00000 -0.00037 -0.00037 -0.01854 D33 -0.58824 0.00002 0.00000 0.00050 0.00050 -0.58774 D34 2.72368 -0.00002 0.00000 -0.00027 -0.00027 2.72341 D35 -1.00480 0.00006 0.00000 0.00102 0.00102 -1.00378 D36 3.04993 0.00001 0.00000 0.00095 0.00095 3.05088 D37 0.94258 0.00000 0.00000 0.00065 0.00065 0.94323 D38 -3.12789 0.00004 0.00000 0.00085 0.00085 -3.12704 D39 0.92684 0.00000 0.00000 0.00078 0.00078 0.92762 D40 -1.18052 -0.00002 0.00000 0.00048 0.00048 -1.18004 D41 1.10602 0.00004 0.00000 0.00096 0.00096 1.10697 D42 -1.12244 -0.00001 0.00000 0.00089 0.00089 -1.12155 D43 3.05339 -0.00002 0.00000 0.00059 0.00059 3.05398 D44 2.72263 -0.00002 0.00000 -0.00058 -0.00058 2.72205 D45 -1.54446 0.00000 0.00000 -0.00047 -0.00047 -1.54493 D46 0.56294 -0.00006 0.00000 -0.00083 -0.00083 0.56211 D47 0.96554 -0.00001 0.00000 -0.00015 -0.00015 0.96539 D48 2.98164 0.00001 0.00000 -0.00004 -0.00004 2.98160 D49 -1.19415 -0.00005 0.00000 -0.00040 -0.00040 -1.19455 D50 -0.80446 -0.00001 0.00000 -0.00039 -0.00039 -0.80485 D51 1.21163 0.00001 0.00000 -0.00028 -0.00028 1.21136 D52 -2.96415 -0.00005 0.00000 -0.00064 -0.00064 -2.96479 D53 0.00117 -0.00003 0.00000 -0.00144 -0.00144 -0.00027 D54 1.77217 -0.00002 0.00000 -0.00013 -0.00013 1.77205 D55 -1.86177 -0.00001 0.00000 -0.00113 -0.00113 -1.86291 D56 -1.77080 -0.00001 0.00000 -0.00166 -0.00166 -1.77246 D57 0.00020 0.00001 0.00000 -0.00034 -0.00034 -0.00014 D58 2.64944 0.00001 0.00000 -0.00135 -0.00135 2.64809 D59 1.86362 -0.00003 0.00000 -0.00112 -0.00112 1.86250 D60 -2.64856 -0.00002 0.00000 0.00020 0.00020 -2.64836 D61 0.00068 -0.00001 0.00000 -0.00081 -0.00081 -0.00013 D62 1.94773 -0.00005 0.00000 0.00179 0.00179 1.94952 D63 -1.20423 -0.00005 0.00000 0.00213 0.00213 -1.20211 D64 -2.68916 -0.00001 0.00000 0.00208 0.00208 -2.68709 D65 0.44206 -0.00001 0.00000 0.00241 0.00241 0.44447 D66 -0.00708 0.00004 0.00000 0.00166 0.00166 -0.00542 D67 3.12415 0.00004 0.00000 0.00199 0.00199 3.12614 D68 -1.94931 0.00007 0.00000 0.00011 0.00011 -1.94920 D69 1.20251 0.00006 0.00000 0.00003 0.00003 1.20254 D70 0.00593 -0.00002 0.00000 -0.00029 -0.00029 0.00564 D71 -3.12543 -0.00003 0.00000 -0.00037 -0.00037 -3.12580 D72 2.68867 0.00000 0.00000 -0.00136 -0.00136 2.68731 D73 -0.44269 -0.00001 0.00000 -0.00144 -0.00144 -0.44413 D74 -0.00040 0.00001 0.00000 0.00053 0.00053 0.00012 D75 2.16028 0.00006 0.00000 0.00109 0.00109 2.16137 D76 -2.09200 0.00005 0.00000 0.00114 0.00114 -2.09086 D77 -2.16128 -0.00005 0.00000 0.00015 0.00015 -2.16114 D78 -0.00060 0.00001 0.00000 0.00071 0.00071 0.00011 D79 2.03030 0.00000 0.00000 0.00076 0.00076 2.03106 D80 2.09091 -0.00003 0.00000 0.00024 0.00024 2.09115 D81 -2.03159 0.00002 0.00000 0.00080 0.00080 -2.03079 D82 -0.00068 0.00001 0.00000 0.00085 0.00085 0.00017 D83 -0.01036 0.00004 0.00000 0.00133 0.00133 -0.00904 D84 3.12313 0.00005 0.00000 0.00139 0.00139 3.12453 D85 0.01079 -0.00005 0.00000 -0.00183 -0.00183 0.00895 D86 -3.12260 -0.00005 0.00000 -0.00210 -0.00210 -3.12470 Item Value Threshold Converged? Maximum Force 0.000843 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.007519 0.001800 NO RMS Displacement 0.001133 0.001200 YES Predicted change in Energy=-1.676637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139425 1.157408 -0.026872 2 6 0 -2.545533 1.815617 -1.185500 3 6 0 -2.545796 -0.898936 -1.184431 4 6 0 -2.139567 -0.239889 -0.026326 5 1 0 -1.678820 1.713453 0.803819 6 1 0 -1.679098 -0.795370 0.804818 7 6 0 -0.907306 1.161982 -2.436506 8 1 0 -1.291689 1.806589 -3.231009 9 6 0 -0.907569 -0.246491 -2.436222 10 1 0 -1.292306 -0.891265 -3.230413 11 1 0 -2.391218 -1.985995 -1.282495 12 1 0 -2.390749 2.902569 -1.284435 13 6 0 -3.606661 -0.303381 -2.045560 14 1 0 -3.510535 -0.686613 -3.096152 15 1 0 -4.599371 -0.671258 -1.661721 16 6 0 -3.606578 1.219588 -2.046090 17 1 0 -3.510525 1.602082 -3.096954 18 1 0 -4.599187 1.587827 -1.662338 19 8 0 0.913005 0.457666 -1.109503 20 6 0 0.246045 -0.681929 -1.601123 21 8 0 0.714466 -1.761909 -1.278621 22 6 0 0.246374 1.597310 -1.601421 23 8 0 0.714980 2.677253 -1.279064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393046 0.000000 3 C 2.394500 2.714553 0.000000 4 C 1.397297 2.394493 1.393045 0.000000 5 H 1.100632 2.172330 3.395492 2.171859 0.000000 6 H 2.171855 3.395486 2.172327 1.100632 2.508823 7 C 2.706376 2.162416 2.915428 3.048389 3.376250 8 H 3.377364 2.399232 3.616785 3.895763 4.054428 9 C 3.048503 2.915394 2.162511 2.706560 3.864464 10 H 3.895811 3.616553 2.399445 3.377620 4.817570 11 H 3.394256 3.805979 1.102365 2.165682 4.306523 12 H 2.165690 1.102366 3.805979 3.394256 2.506321 13 C 2.891675 2.521080 1.490524 2.496739 3.987876 14 H 3.834167 3.292867 2.151855 3.391600 4.932066 15 H 3.473915 3.260305 2.120569 2.985169 4.505037 16 C 2.496726 1.490531 2.521083 2.891650 3.475936 17 H 3.391614 2.151851 3.292952 3.834206 4.310867 18 H 2.985035 2.120556 3.260184 3.473732 3.824429 19 O 3.313467 3.716355 3.716085 3.313315 3.457653 20 C 3.398808 3.768738 2.831096 2.892496 3.902142 21 O 4.270127 4.840967 3.373856 3.468472 4.705584 22 C 2.892189 2.831147 3.768467 3.398374 3.083025 23 O 3.467787 3.373740 4.840532 4.269369 3.316262 6 7 8 9 10 6 H 0.000000 7 C 3.864333 0.000000 8 H 4.817487 1.092934 0.000000 9 C 3.376518 1.408473 2.234810 0.000000 10 H 4.054861 2.234801 2.697854 1.092929 0.000000 11 H 2.506308 3.666537 4.403336 2.560893 2.490066 12 H 4.306527 2.560764 2.489629 3.666472 4.403019 13 C 3.475947 3.096230 3.349083 2.727811 2.665656 14 H 4.310865 3.260251 3.340287 2.721148 2.231692 15 H 3.824554 4.194330 4.420764 3.796009 3.666862 16 C 3.987846 2.727968 2.665954 3.096166 3.348758 17 H 4.932111 2.721512 2.232269 3.260241 3.339923 18 H 4.504820 3.796138 3.667169 4.194242 4.420432 19 O 3.457416 2.360198 3.343809 2.360193 3.343841 20 C 3.083440 2.329827 3.348713 1.489235 2.250540 21 O 3.317238 3.538359 4.535489 2.503504 2.931663 22 C 3.901583 1.489247 2.250554 2.329824 3.348754 23 O 4.704603 2.503504 2.931701 3.538356 4.535557 11 12 13 14 15 11 H 0.000000 12 H 4.888564 0.000000 13 C 2.211507 3.512245 0.000000 14 H 2.496120 4.173544 1.122430 0.000000 15 H 2.597746 4.218127 1.126118 1.800942 0.000000 16 C 3.512256 2.211511 1.522969 2.178407 2.169949 17 H 4.173656 2.496074 2.178407 2.288696 2.900613 18 H 4.218011 2.597799 2.169939 2.900701 2.259085 19 O 4.113307 4.113750 4.677903 4.982355 5.653823 20 C 2.959268 4.461121 3.896687 4.043146 4.845807 21 O 3.113760 5.603548 4.624677 4.723380 5.438120 22 C 4.460794 2.959493 4.319232 4.643801 5.350821 23 O 5.603067 3.113896 5.305495 5.698454 6.292955 16 17 18 19 20 16 C 0.000000 17 H 1.122427 0.000000 18 H 1.126117 1.800975 0.000000 19 O 4.678072 4.982697 5.653951 0.000000 20 C 4.319314 4.643925 5.350871 1.408972 0.000000 21 O 5.305635 5.698537 6.293082 2.234845 1.220567 22 C 3.896876 4.043628 4.845954 1.408960 2.279239 23 O 4.624822 4.723940 5.438210 2.234845 3.407011 21 22 23 21 O 0.000000 22 C 3.407002 0.000000 23 O 4.439162 1.220567 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 0.846296 -0.699038 1.435856 2 6 0 1.303737 -1.357260 0.296527 3 6 0 1.303314 1.357293 0.297317 4 6 0 0.846085 0.698260 1.436259 5 1 0 0.349296 -1.255113 2.245277 6 1 0 0.348940 1.253710 2.246020 7 6 0 -0.277325 -0.704138 -1.026242 8 1 0 0.142199 -1.348729 -1.802776 9 6 0 -0.277406 0.704336 -1.026097 10 1 0 0.142155 1.349125 -1.802440 11 1 0 1.153000 2.444306 0.192352 12 1 0 1.153766 -2.444258 0.190914 13 6 0 2.401604 0.761909 -0.515666 14 1 0 2.352255 1.145017 -1.569536 15 1 0 3.376156 1.130061 -0.088052 16 6 0 2.401903 -0.761060 -0.516037 17 1 0 2.352819 -1.143678 -1.570094 18 1 0 3.376530 -1.129024 -0.088435 19 8 0 -2.155075 -0.000130 0.218331 20 6 0 -1.467157 1.139577 -0.243230 21 8 0 -1.949725 2.219476 0.057984 22 6 0 -1.466937 -1.139662 -0.243300 23 8 0 -1.949176 -2.219686 0.057991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577873 0.8580619 0.6509304 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 468.6183408797 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000374 0.000143 -0.000339 Ang= -0.06 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) = -0.515047927439E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-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 -0.000001292 -0.000037032 -0.000012805 2 6 -0.000005066 -0.000005145 0.000023711 3 6 -0.000001062 0.000007946 0.000020787 4 6 -0.000003779 0.000032631 -0.000014424 5 1 0.000000228 -0.000003118 -0.000002085 6 1 0.000000645 0.000003052 -0.000002516 7 6 0.000014573 -0.000009142 -0.000010613 8 1 -0.000003425 -0.000000355 0.000004952 9 6 0.000022992 0.000010582 -0.000005899 10 1 -0.000004459 -0.000002400 0.000006470 11 1 -0.000001153 0.000000985 -0.000000596 12 1 -0.000003043 -0.000000486 0.000002068 13 6 -0.000001712 0.000001364 -0.000002572 14 1 -0.000001190 -0.000001408 0.000000433 15 1 0.000000065 -0.000000949 -0.000000313 16 6 0.000008708 -0.000003357 0.000000938 17 1 -0.000001078 0.000001500 0.000000043 18 1 -0.000000208 0.000003130 -0.000003780 19 8 -0.000009608 -0.000001951 0.000000972 20 6 -0.000006173 0.000008777 0.000000458 21 8 0.000000913 0.000001397 -0.000001201 22 6 -0.000010627 -0.000005730 0.000000673 23 8 0.000005750 -0.000000291 -0.000004698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037032 RMS 0.000009104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037928 RMS 0.000004392 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 4 5 6 7 8 9 10 12 13 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06685 0.00127 0.00325 0.00696 0.00925 Eigenvalues --- 0.01116 0.01309 0.01333 0.01892 0.02190 Eigenvalues --- 0.02528 0.02645 0.02741 0.03322 0.03593 Eigenvalues --- 0.03650 0.03779 0.04142 0.04154 0.04379 Eigenvalues --- 0.04548 0.04601 0.04918 0.05277 0.06204 Eigenvalues --- 0.06496 0.07319 0.07551 0.08096 0.08121 Eigenvalues --- 0.08768 0.09617 0.09895 0.10303 0.12269 Eigenvalues --- 0.13519 0.15654 0.16934 0.18041 0.28147 Eigenvalues --- 0.31719 0.32339 0.32446 0.33171 0.37251 Eigenvalues --- 0.38324 0.39548 0.39845 0.40533 0.41023 Eigenvalues --- 0.41798 0.41872 0.42504 0.43533 0.44598 Eigenvalues --- 0.46086 0.49103 0.49659 0.54818 0.62795 Eigenvalues --- 0.73204 1.19467 1.20726 Eigenvectors required to have negative eigenvalues: R8 R4 D58 D60 D6 1 0.56128 0.55731 0.14200 -0.14089 -0.13057 D34 D72 D64 D33 D73 1 0.12735 0.12501 -0.12292 0.12026 0.11500 RFO step: Lambda0=2.793927902D-09 Lambda=-2.52834923D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024250 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 -0.00001 0.00000 0.00002 0.00002 2.63250 R2 2.64051 -0.00004 0.00000 -0.00014 -0.00014 2.64037 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08637 0.00001 0.00000 -0.00021 -0.00021 4.08616 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.63247 -0.00002 0.00000 0.00001 0.00001 2.63248 R8 4.08655 0.00000 0.00000 -0.00014 -0.00014 4.08641 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81668 0.00000 0.00000 0.00001 0.00001 2.81669 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06535 0.00000 0.00000 0.00000 0.00000 2.06534 R13 2.66163 -0.00001 0.00000 0.00002 0.00002 2.66165 R14 2.81427 -0.00001 0.00000 -0.00001 -0.00001 2.81426 R15 2.06534 0.00000 0.00000 0.00000 0.00000 2.06533 R16 2.81425 -0.00001 0.00000 0.00000 0.00000 2.81425 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87799 0.00000 0.00000 -0.00001 -0.00001 2.87798 R20 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R23 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66254 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 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 A2 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10012 0.00000 0.00000 -0.00001 -0.00001 2.10012 A4 1.68856 0.00000 0.00000 0.00013 0.00013 1.68869 A5 2.09393 0.00000 0.00000 -0.00004 -0.00004 2.09389 A6 2.09301 0.00000 0.00000 0.00000 0.00000 2.09301 A7 1.71100 0.00000 0.00000 0.00012 0.00012 1.71113 A8 1.65530 0.00000 0.00000 -0.00010 -0.00010 1.65520 A9 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A10 1.68865 0.00000 0.00000 -0.00008 -0.00008 1.68858 A11 2.09393 0.00000 0.00000 0.00002 0.00002 2.09395 A12 2.09303 0.00000 0.00000 -0.00002 -0.00002 2.09301 A13 1.71105 0.00000 0.00000 0.00001 0.00001 1.71107 A14 1.65510 0.00000 0.00000 0.00013 0.00013 1.65523 A15 2.02909 0.00000 0.00000 -0.00003 -0.00003 2.02906 A16 2.06326 0.00001 0.00000 -0.00001 -0.00001 2.06326 A17 2.10012 0.00000 0.00000 0.00002 0.00002 2.10014 A18 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A19 1.54663 0.00000 0.00000 0.00018 0.00018 1.54681 A20 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87758 A21 1.74581 0.00000 0.00000 -0.00014 -0.00014 1.74568 A22 2.20170 0.00000 0.00000 -0.00002 -0.00002 2.20169 A23 2.10328 0.00000 0.00000 -0.00001 -0.00001 2.10328 A24 1.86748 0.00000 0.00000 0.00000 0.00000 1.86747 A25 1.87755 0.00000 0.00000 0.00002 0.00002 1.87757 A26 1.54676 0.00000 0.00000 -0.00011 -0.00011 1.54665 A27 1.74570 0.00000 0.00000 0.00005 0.00005 1.74575 A28 2.20169 0.00000 0.00000 0.00003 0.00003 2.20172 A29 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A30 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A31 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92131 A32 1.87546 0.00000 0.00000 -0.00001 -0.00001 1.87545 A33 1.98201 -0.00001 0.00000 -0.00001 -0.00001 1.98200 A34 1.85771 0.00000 0.00000 -0.00001 -0.00001 1.85770 A35 1.91888 0.00000 0.00000 0.00003 0.00003 1.91891 A36 1.90376 0.00000 0.00000 0.00001 0.00001 1.90377 A37 1.98200 0.00000 0.00000 -0.00002 -0.00002 1.98198 A38 1.92130 0.00000 0.00000 0.00001 0.00001 1.92132 A39 1.87544 0.00000 0.00000 0.00003 0.00003 1.87547 A40 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A41 1.90375 0.00000 0.00000 0.00004 0.00004 1.90379 A42 1.85776 0.00000 0.00000 -0.00008 -0.00008 1.85769 A43 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A44 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A45 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A46 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A49 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02839 D1 -1.14992 0.00000 0.00000 0.00009 0.00009 -1.14984 D2 -2.95350 0.00000 0.00000 -0.00013 -0.00013 -2.95363 D3 0.58780 0.00000 0.00000 0.00005 0.00005 0.58784 D4 1.82209 0.00000 0.00000 0.00007 0.00007 1.82216 D5 0.01851 0.00000 0.00000 -0.00014 -0.00014 0.01837 D6 -2.72338 0.00000 0.00000 0.00003 0.00003 -2.72334 D7 0.00001 0.00000 0.00000 -0.00006 -0.00006 -0.00005 D8 2.97275 0.00000 0.00000 -0.00004 -0.00004 2.97271 D9 -2.97272 0.00000 0.00000 -0.00004 -0.00004 -2.97276 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -3.05042 0.00000 0.00000 -0.00033 -0.00033 -3.05075 D12 1.00428 -0.00001 0.00000 -0.00038 -0.00038 1.00390 D13 -0.94278 0.00000 0.00000 -0.00031 -0.00031 -0.94309 D14 -0.92718 0.00000 0.00000 -0.00031 -0.00031 -0.92749 D15 3.12752 0.00000 0.00000 -0.00036 -0.00036 3.12715 D16 1.18046 0.00000 0.00000 -0.00030 -0.00030 1.18017 D17 1.12202 0.00000 0.00000 -0.00034 -0.00034 1.12168 D18 -1.10647 -0.00001 0.00000 -0.00039 -0.00039 -1.10686 D19 -3.05353 0.00000 0.00000 -0.00032 -0.00032 -3.05385 D20 -0.56230 0.00000 0.00000 0.00008 0.00008 -0.56222 D21 -2.72223 0.00000 0.00000 0.00008 0.00008 -2.72215 D22 1.54470 0.00000 0.00000 0.00015 0.00015 1.54485 D23 1.19436 0.00000 0.00000 0.00017 0.00017 1.19453 D24 -0.96557 0.00000 0.00000 0.00017 0.00017 -0.96541 D25 -2.98183 0.00000 0.00000 0.00024 0.00024 -2.98159 D26 2.96465 0.00000 0.00000 0.00026 0.00026 2.96490 D27 0.80472 0.00000 0.00000 0.00025 0.00025 0.80497 D28 -1.21154 0.00000 0.00000 0.00032 0.00032 -1.21122 D29 1.14981 0.00000 0.00000 0.00006 0.00006 1.14986 D30 -1.82223 0.00000 0.00000 0.00004 0.00004 -1.82219 D31 2.95349 0.00000 0.00000 0.00003 0.00003 2.95353 D32 -0.01854 0.00000 0.00000 0.00002 0.00002 -0.01853 D33 -0.58774 0.00000 0.00000 -0.00005 -0.00005 -0.58779 D34 2.72341 0.00000 0.00000 -0.00006 -0.00006 2.72335 D35 -1.00378 0.00000 0.00000 -0.00035 -0.00035 -1.00413 D36 3.05088 0.00000 0.00000 -0.00034 -0.00034 3.05054 D37 0.94323 0.00000 0.00000 -0.00033 -0.00033 0.94289 D38 -3.12704 0.00000 0.00000 -0.00036 -0.00036 -3.12740 D39 0.92762 0.00000 0.00000 -0.00035 -0.00035 0.92727 D40 -1.18004 0.00000 0.00000 -0.00034 -0.00034 -1.18038 D41 1.10697 0.00000 0.00000 -0.00036 -0.00036 1.10662 D42 -1.12155 0.00000 0.00000 -0.00035 -0.00035 -1.12189 D43 3.05398 0.00000 0.00000 -0.00034 -0.00034 3.05364 D44 2.72205 0.00000 0.00000 0.00018 0.00018 2.72222 D45 -1.54493 0.00000 0.00000 0.00016 0.00016 -1.54477 D46 0.56211 0.00000 0.00000 0.00016 0.00016 0.56226 D47 0.96539 0.00000 0.00000 0.00019 0.00019 0.96559 D48 2.98160 0.00000 0.00000 0.00018 0.00018 2.98178 D49 -1.19455 0.00000 0.00000 0.00017 0.00017 -1.19437 D50 -0.80485 0.00000 0.00000 0.00012 0.00012 -0.80473 D51 1.21136 0.00000 0.00000 0.00010 0.00010 1.21146 D52 -2.96479 0.00000 0.00000 0.00010 0.00010 -2.96469 D53 -0.00027 0.00000 0.00000 0.00040 0.00040 0.00012 D54 1.77205 0.00000 0.00000 0.00028 0.00028 1.77233 D55 -1.86291 0.00000 0.00000 0.00034 0.00034 -1.86257 D56 -1.77246 0.00000 0.00000 0.00018 0.00018 -1.77228 D57 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D58 2.64809 0.00000 0.00000 0.00012 0.00012 2.64821 D59 1.86250 0.00000 0.00000 0.00023 0.00023 1.86273 D60 -2.64836 0.00000 0.00000 0.00011 0.00011 -2.64825 D61 -0.00013 0.00000 0.00000 0.00017 0.00017 0.00004 D62 1.94952 -0.00001 0.00000 -0.00034 -0.00034 1.94918 D63 -1.20211 -0.00001 0.00000 -0.00044 -0.00044 -1.20255 D64 -2.68709 0.00000 0.00000 -0.00020 -0.00020 -2.68729 D65 0.44447 0.00000 0.00000 -0.00030 -0.00030 0.44417 D66 -0.00542 0.00000 0.00000 -0.00025 -0.00025 -0.00568 D67 3.12614 0.00000 0.00000 -0.00036 -0.00036 3.12578 D68 -1.94920 0.00000 0.00000 -0.00008 -0.00008 -1.94928 D69 1.20254 0.00000 0.00000 -0.00008 -0.00008 1.20246 D70 0.00564 0.00000 0.00000 -0.00004 -0.00004 0.00560 D71 -3.12580 0.00000 0.00000 -0.00004 -0.00004 -3.12585 D72 2.68731 0.00000 0.00000 0.00002 0.00002 2.68734 D73 -0.44413 0.00000 0.00000 0.00002 0.00002 -0.44411 D74 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00004 D75 2.16137 0.00000 0.00000 -0.00016 -0.00016 2.16121 D76 -2.09086 0.00000 0.00000 -0.00022 -0.00022 -2.09108 D77 -2.16114 0.00000 0.00000 -0.00017 -0.00017 -2.16130 D78 0.00011 0.00000 0.00000 -0.00016 -0.00016 -0.00005 D79 2.03106 0.00000 0.00000 -0.00022 -0.00022 2.03084 D80 2.09115 0.00000 0.00000 -0.00018 -0.00018 2.09098 D81 -2.03079 0.00000 0.00000 -0.00017 -0.00017 -2.03096 D82 0.00017 0.00000 0.00000 -0.00023 -0.00023 -0.00007 D83 -0.00904 0.00000 0.00000 -0.00012 -0.00012 -0.00916 D84 3.12453 0.00000 0.00000 -0.00012 -0.00012 3.12441 D85 0.00895 0.00000 0.00000 0.00023 0.00023 0.00918 D86 -3.12470 0.00000 0.00000 0.00031 0.00031 -3.12438 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001238 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-1.124464D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1625 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,22) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,20) 1.409 -DE/DX = 0.0 ! ! R23 R(19,22) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2156 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7323 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3282 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7474 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9736 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9204 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0333 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8417 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2584 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7527 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9731 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.922 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.036 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8303 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2585 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3277 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7322 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6152 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5785 -DE/DX = 0.0 ! ! A21 A(2,7,22) 100.0278 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1482 -DE/DX = 0.0 ! ! A23 A(8,7,22) 120.5091 -DE/DX = 0.0 ! ! A24 A(9,7,22) 106.9984 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5756 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6228 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.0213 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1477 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9992 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5091 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0831 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4559 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5609 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.439 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.944 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0774 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5603 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0826 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4546 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9442 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0766 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4421 -DE/DX = 0.0 ! ! A43 A(20,19,22) 107.9643 -DE/DX = 0.0 ! ! A44 A(9,20,19) 109.0175 -DE/DX = 0.0 ! ! A45 A(9,20,21) 134.7619 -DE/DX = 0.0 ! ! A46 A(19,20,21) 116.2184 -DE/DX = 0.0 ! ! A47 A(7,22,19) 109.0178 -DE/DX = 0.0 ! ! A48 A(7,22,23) 134.7607 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.2193 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8858 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2231 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6782 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.398 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0607 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.038 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3263 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3241 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0017 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7761 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5408 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) -54.0172 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1234 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1935 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) 67.6355 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2868 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.3962 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) -174.9542 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2174 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9724 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5047 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4316 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3234 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8463 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8618 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1068 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4161 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.879 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4061 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2228 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0623 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6752 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0397 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5124 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.8028 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0429 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1665 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1488 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6112 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4249 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2598 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9803 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9617 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5181 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2063 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.313 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8332 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4425 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1144 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.4058 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8699 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0156 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5308 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.7366 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5546 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0081 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7245 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) 106.7135 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) -151.7401 -DE/DX = 0.0 ! ! D61 D(22,7,9,20) -0.0075 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) 111.6992 -DE/DX = 0.0 ! ! D63 D(2,7,22,23) -68.8758 -DE/DX = 0.0 ! ! D64 D(8,7,22,19) -153.9587 -DE/DX = 0.0 ! ! D65 D(8,7,22,23) 25.4663 -DE/DX = 0.0 ! ! D66 D(9,7,22,19) -0.3106 -DE/DX = 0.0 ! ! D67 D(9,7,22,23) 179.1144 -DE/DX = 0.0 ! ! D68 D(3,9,20,19) -111.6811 -DE/DX = 0.0 ! ! D69 D(3,9,20,21) 68.9003 -DE/DX = 0.0 ! ! D70 D(7,9,20,19) 0.3232 -DE/DX = 0.0 ! ! D71 D(7,9,20,21) -179.0954 -DE/DX = 0.0 ! ! D72 D(10,9,20,19) 153.9718 -DE/DX = 0.0 ! ! D73 D(10,9,20,21) -25.4469 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0071 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8374 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.7975 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8241 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0062 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3713 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.8143 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3554 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0097 -DE/DX = 0.0 ! ! D83 D(22,19,20,9) -0.5177 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 179.0222 -DE/DX = 0.0 ! ! D85 D(20,19,22,7) 0.513 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) -179.0318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139425 1.157408 -0.026872 2 6 0 -2.545533 1.815617 -1.185500 3 6 0 -2.545796 -0.898936 -1.184431 4 6 0 -2.139567 -0.239889 -0.026326 5 1 0 -1.678820 1.713453 0.803819 6 1 0 -1.679098 -0.795370 0.804818 7 6 0 -0.907306 1.161982 -2.436506 8 1 0 -1.291689 1.806589 -3.231009 9 6 0 -0.907569 -0.246491 -2.436222 10 1 0 -1.292306 -0.891265 -3.230413 11 1 0 -2.391218 -1.985995 -1.282495 12 1 0 -2.390749 2.902569 -1.284435 13 6 0 -3.606661 -0.303381 -2.045560 14 1 0 -3.510535 -0.686613 -3.096152 15 1 0 -4.599371 -0.671258 -1.661721 16 6 0 -3.606578 1.219588 -2.046090 17 1 0 -3.510525 1.602082 -3.096954 18 1 0 -4.599187 1.587827 -1.662338 19 8 0 0.913005 0.457666 -1.109503 20 6 0 0.246045 -0.681929 -1.601123 21 8 0 0.714466 -1.761909 -1.278621 22 6 0 0.246374 1.597310 -1.601421 23 8 0 0.714980 2.677253 -1.279064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393046 0.000000 3 C 2.394500 2.714553 0.000000 4 C 1.397297 2.394493 1.393045 0.000000 5 H 1.100632 2.172330 3.395492 2.171859 0.000000 6 H 2.171855 3.395486 2.172327 1.100632 2.508823 7 C 2.706376 2.162416 2.915428 3.048389 3.376250 8 H 3.377364 2.399232 3.616785 3.895763 4.054428 9 C 3.048503 2.915394 2.162511 2.706560 3.864464 10 H 3.895811 3.616553 2.399445 3.377620 4.817570 11 H 3.394256 3.805979 1.102365 2.165682 4.306523 12 H 2.165690 1.102366 3.805979 3.394256 2.506321 13 C 2.891675 2.521080 1.490524 2.496739 3.987876 14 H 3.834167 3.292867 2.151855 3.391600 4.932066 15 H 3.473915 3.260305 2.120569 2.985169 4.505037 16 C 2.496726 1.490531 2.521083 2.891650 3.475936 17 H 3.391614 2.151851 3.292952 3.834206 4.310867 18 H 2.985035 2.120556 3.260184 3.473732 3.824429 19 O 3.313467 3.716355 3.716085 3.313315 3.457653 20 C 3.398808 3.768738 2.831096 2.892496 3.902142 21 O 4.270127 4.840967 3.373856 3.468472 4.705584 22 C 2.892189 2.831147 3.768467 3.398374 3.083025 23 O 3.467787 3.373740 4.840532 4.269369 3.316262 6 7 8 9 10 6 H 0.000000 7 C 3.864333 0.000000 8 H 4.817487 1.092934 0.000000 9 C 3.376518 1.408473 2.234810 0.000000 10 H 4.054861 2.234801 2.697854 1.092929 0.000000 11 H 2.506308 3.666537 4.403336 2.560893 2.490066 12 H 4.306527 2.560764 2.489629 3.666472 4.403019 13 C 3.475947 3.096230 3.349083 2.727811 2.665656 14 H 4.310865 3.260251 3.340287 2.721148 2.231692 15 H 3.824554 4.194330 4.420764 3.796009 3.666862 16 C 3.987846 2.727968 2.665954 3.096166 3.348758 17 H 4.932111 2.721512 2.232269 3.260241 3.339923 18 H 4.504820 3.796138 3.667169 4.194242 4.420432 19 O 3.457416 2.360198 3.343809 2.360193 3.343841 20 C 3.083440 2.329827 3.348713 1.489235 2.250540 21 O 3.317238 3.538359 4.535489 2.503504 2.931663 22 C 3.901583 1.489247 2.250554 2.329824 3.348754 23 O 4.704603 2.503504 2.931701 3.538356 4.535557 11 12 13 14 15 11 H 0.000000 12 H 4.888564 0.000000 13 C 2.211507 3.512245 0.000000 14 H 2.496120 4.173544 1.122430 0.000000 15 H 2.597746 4.218127 1.126118 1.800942 0.000000 16 C 3.512256 2.211511 1.522969 2.178407 2.169949 17 H 4.173656 2.496074 2.178407 2.288696 2.900613 18 H 4.218011 2.597799 2.169939 2.900701 2.259085 19 O 4.113307 4.113750 4.677903 4.982355 5.653823 20 C 2.959268 4.461121 3.896687 4.043146 4.845807 21 O 3.113760 5.603548 4.624677 4.723380 5.438120 22 C 4.460794 2.959493 4.319232 4.643801 5.350821 23 O 5.603067 3.113896 5.305495 5.698454 6.292955 16 17 18 19 20 16 C 0.000000 17 H 1.122427 0.000000 18 H 1.126117 1.800975 0.000000 19 O 4.678072 4.982697 5.653951 0.000000 20 C 4.319314 4.643925 5.350871 1.408972 0.000000 21 O 5.305635 5.698537 6.293082 2.234845 1.220567 22 C 3.896876 4.043628 4.845954 1.408960 2.279239 23 O 4.624822 4.723940 5.438210 2.234845 3.407011 21 22 23 21 O 0.000000 22 C 3.407002 0.000000 23 O 4.439162 1.220567 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 0.846296 -0.699038 1.435856 2 6 0 1.303737 -1.357260 0.296527 3 6 0 1.303314 1.357293 0.297317 4 6 0 0.846085 0.698260 1.436259 5 1 0 0.349296 -1.255113 2.245277 6 1 0 0.348940 1.253710 2.246020 7 6 0 -0.277325 -0.704138 -1.026242 8 1 0 0.142199 -1.348729 -1.802776 9 6 0 -0.277406 0.704336 -1.026097 10 1 0 0.142155 1.349125 -1.802440 11 1 0 1.153000 2.444306 0.192352 12 1 0 1.153766 -2.444258 0.190914 13 6 0 2.401604 0.761909 -0.515666 14 1 0 2.352255 1.145017 -1.569536 15 1 0 3.376156 1.130061 -0.088052 16 6 0 2.401903 -0.761060 -0.516037 17 1 0 2.352819 -1.143678 -1.570094 18 1 0 3.376530 -1.129024 -0.088435 19 8 0 -2.155075 -0.000130 0.218331 20 6 0 -1.467157 1.139577 -0.243230 21 8 0 -1.949725 2.219476 0.057984 22 6 0 -1.466937 -1.139662 -0.243300 23 8 0 -1.949176 -2.219686 0.057991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577873 0.8580619 0.6509304 ********************************************************************** 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 -- -1.55275 -1.45885 -1.44115 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16197 0.17502 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 C 0.000000 4.083443 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083442 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150364 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847288 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.206867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826729 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206906 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140034 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909901 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900624 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140037 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900618 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258666 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678880 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265257 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678884 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265260 Mulliken charges: 1 1 C -0.150341 2 C -0.083443 3 C -0.083442 4 C -0.150364 5 H 0.152717 6 H 0.152712 7 C -0.206867 8 H 0.173271 9 C -0.206906 10 H 0.173269 11 H 0.138728 12 H 0.138724 13 C -0.140034 14 H 0.090099 15 H 0.099376 16 C -0.140037 17 H 0.090103 18 H 0.099382 19 O -0.258666 20 C 0.321120 21 O -0.265257 22 C 0.321116 23 O -0.265260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002376 2 C 0.055281 3 C 0.055287 4 C 0.002348 7 C -0.033597 9 C -0.033637 13 C 0.049442 16 C 0.049448 19 O -0.258666 20 C 0.321120 21 O -0.265257 22 C 0.321116 23 O -0.265260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8567 Y= 0.0003 Z= -1.9282 Tot= 6.1659 N-N= 4.686183408797D+02 E-N=-8.394403545979D+02 KE=-4.711693210336D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RAM1|ZDO|C10H10O3|MM5713|22-Jan-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-2.1394254928,1.157408411,-0.0 268724269|C,-2.5455331634,1.8156167552,-1.1854995764|C,-2.5457962097,- 0.8989359039,-1.18443116|C,-2.1395674294,-0.2398887205,-0.0263256013|H ,-1.6788203271,1.7134533336,0.8038191315|H,-1.6790984352,-0.7953696963 ,0.8048184491|C,-0.9073064171,1.1619818706,-2.4365060464|H,-1.29168935 6,1.8065891207,-3.2310092808|C,-0.907568798,-0.2464914804,-2.436222347 8|H,-1.2923057642,-0.8912649683,-3.2304129603|H,-2.391217925,-1.985995 295,-1.2824949914|H,-2.3907485547,2.9025686824,-1.2844352649|C,-3.6066 607555,-0.3033807049,-2.0455604468|H,-3.5105349367,-0.6866132094,-3.09 61520065|H,-4.5993711975,-0.6712584456,-1.6617211472|C,-3.6065778568,1 .2195884373,-2.0460900745|H,-3.5105250484,1.6020822144,-3.0969535264|H ,-4.5991873839,1.5878267735,-1.6623379306|O,0.9130053392,0.4576660234, -1.1095028741|C,0.2460452628,-0.6819291113,-1.6011232286|O,0.714466210 1,-1.7619090543,-1.2786205783|C,0.2463741519,1.5973100154,-1.601421339 4|O,0.7149802076,2.6772531024,-1.279064242||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0515048|RMSD=4.798e-009|RMSF=9.104e-006|Dipole=-2.26814 75,0.0003357,-0.8604341|PG=C01 [X(C10H10O3)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 13:59:19 2016. 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.1394254928,1.157408411,-0.0268724269 C,0,-2.5455331634,1.8156167552,-1.1854995764 C,0,-2.5457962097,-0.8989359039,-1.18443116 C,0,-2.1395674294,-0.2398887205,-0.0263256013 H,0,-1.6788203271,1.7134533336,0.8038191315 H,0,-1.6790984352,-0.7953696963,0.8048184491 C,0,-0.9073064171,1.1619818706,-2.4365060464 H,0,-1.291689356,1.8065891207,-3.2310092808 C,0,-0.907568798,-0.2464914804,-2.4362223478 H,0,-1.2923057642,-0.8912649683,-3.2304129603 H,0,-2.391217925,-1.985995295,-1.2824949914 H,0,-2.3907485547,2.9025686824,-1.2844352649 C,0,-3.6066607555,-0.3033807049,-2.0455604468 H,0,-3.5105349367,-0.6866132094,-3.0961520065 H,0,-4.5993711975,-0.6712584456,-1.6617211472 C,0,-3.6065778568,1.2195884373,-2.0460900745 H,0,-3.5105250484,1.6020822144,-3.0969535264 H,0,-4.5991873839,1.5878267735,-1.6623379306 O,0,0.9130053392,0.4576660234,-1.1095028741 C,0,0.2460452628,-0.6819291113,-1.6011232286 O,0,0.7144662101,-1.7619090543,-1.2786205783 C,0,0.2463741519,1.5973100154,-1.6014213394 O,0,0.7149802076,2.6772531024,-1.279064242 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3973 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1624 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.393 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1625 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1024 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.4905 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1006 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0929 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(7,22) 1.4892 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4892 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1224 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1261 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.523 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1224 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.409 calculate D2E/DX2 analytically ! ! R23 R(19,22) 1.409 calculate D2E/DX2 analytically ! ! R24 R(20,21) 1.2206 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.2156 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7323 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3282 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 96.7474 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 119.9736 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 119.9204 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.0333 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 94.8417 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 116.2584 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 96.7527 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 119.9731 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 119.922 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.036 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 94.8303 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 116.2585 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.2164 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3277 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7322 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 88.6152 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.5785 calculate D2E/DX2 analytically ! ! A21 A(2,7,22) 100.0278 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 126.1482 calculate D2E/DX2 analytically ! ! A23 A(8,7,22) 120.5091 calculate D2E/DX2 analytically ! ! A24 A(9,7,22) 106.9984 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.5756 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 88.6228 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 100.0213 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 126.1477 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 106.9992 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 120.5091 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.0831 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.4559 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 113.5609 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.439 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 109.944 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.0774 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 113.5603 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.0826 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 107.4546 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 109.9442 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 109.0766 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.4421 calculate D2E/DX2 analytically ! ! A43 A(20,19,22) 107.9643 calculate D2E/DX2 analytically ! ! A44 A(9,20,19) 109.0175 calculate D2E/DX2 analytically ! ! A45 A(9,20,21) 134.7619 calculate D2E/DX2 analytically ! ! A46 A(19,20,21) 116.2184 calculate D2E/DX2 analytically ! ! A47 A(7,22,19) 109.0178 calculate D2E/DX2 analytically ! ! A48 A(7,22,23) 134.7607 calculate D2E/DX2 analytically ! ! A49 A(19,22,23) 116.2193 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -65.8858 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2231 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 33.6782 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 104.398 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 1.0607 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -156.038 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3263 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.3241 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0017 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -174.7761 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 57.5408 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,22) -54.0172 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -53.1234 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 179.1935 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,22) 67.6355 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 64.2868 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.3962 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,22) -174.9542 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -32.2174 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -155.9724 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 88.5047 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 68.4316 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -55.3234 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -170.8463 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.8618 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 46.1068 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.4161 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 65.879 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -104.4061 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2228 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -1.0623 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -33.6752 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 156.0397 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -57.5124 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 174.8028 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 54.0429 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -179.1665 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 53.1488 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -67.6112 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.4249 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -64.2598 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 174.9803 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 155.9617 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -88.5181 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 32.2063 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 55.313 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 170.8332 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -68.4425 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -46.1144 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.4058 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.8699 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0156 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 101.5308 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -106.7366 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -101.5546 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0081 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 151.7245 calculate D2E/DX2 analytically ! ! D59 D(22,7,9,3) 106.7135 calculate D2E/DX2 analytically ! ! D60 D(22,7,9,10) -151.7401 calculate D2E/DX2 analytically ! ! D61 D(22,7,9,20) -0.0075 calculate D2E/DX2 analytically ! ! D62 D(2,7,22,19) 111.6992 calculate D2E/DX2 analytically ! ! D63 D(2,7,22,23) -68.8758 calculate D2E/DX2 analytically ! ! D64 D(8,7,22,19) -153.9587 calculate D2E/DX2 analytically ! ! D65 D(8,7,22,23) 25.4663 calculate D2E/DX2 analytically ! ! D66 D(9,7,22,19) -0.3106 calculate D2E/DX2 analytically ! ! D67 D(9,7,22,23) 179.1144 calculate D2E/DX2 analytically ! ! D68 D(3,9,20,19) -111.6811 calculate D2E/DX2 analytically ! ! D69 D(3,9,20,21) 68.9003 calculate D2E/DX2 analytically ! ! D70 D(7,9,20,19) 0.3232 calculate D2E/DX2 analytically ! ! D71 D(7,9,20,21) -179.0954 calculate D2E/DX2 analytically ! ! D72 D(10,9,20,19) 153.9718 calculate D2E/DX2 analytically ! ! D73 D(10,9,20,21) -25.4469 calculate D2E/DX2 analytically ! ! D74 D(3,13,16,2) 0.0071 calculate D2E/DX2 analytically ! ! D75 D(3,13,16,17) 123.8374 calculate D2E/DX2 analytically ! ! D76 D(3,13,16,18) -119.7975 calculate D2E/DX2 analytically ! ! D77 D(14,13,16,2) -123.8241 calculate D2E/DX2 analytically ! ! D78 D(14,13,16,17) 0.0062 calculate D2E/DX2 analytically ! ! D79 D(14,13,16,18) 116.3713 calculate D2E/DX2 analytically ! ! D80 D(15,13,16,2) 119.8143 calculate D2E/DX2 analytically ! ! D81 D(15,13,16,17) -116.3554 calculate D2E/DX2 analytically ! ! D82 D(15,13,16,18) 0.0097 calculate D2E/DX2 analytically ! ! D83 D(22,19,20,9) -0.5177 calculate D2E/DX2 analytically ! ! D84 D(22,19,20,21) 179.0222 calculate D2E/DX2 analytically ! ! D85 D(20,19,22,7) 0.513 calculate D2E/DX2 analytically ! ! D86 D(20,19,22,23) -179.0318 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.139425 1.157408 -0.026872 2 6 0 -2.545533 1.815617 -1.185500 3 6 0 -2.545796 -0.898936 -1.184431 4 6 0 -2.139567 -0.239889 -0.026326 5 1 0 -1.678820 1.713453 0.803819 6 1 0 -1.679098 -0.795370 0.804818 7 6 0 -0.907306 1.161982 -2.436506 8 1 0 -1.291689 1.806589 -3.231009 9 6 0 -0.907569 -0.246491 -2.436222 10 1 0 -1.292306 -0.891265 -3.230413 11 1 0 -2.391218 -1.985995 -1.282495 12 1 0 -2.390749 2.902569 -1.284435 13 6 0 -3.606661 -0.303381 -2.045560 14 1 0 -3.510535 -0.686613 -3.096152 15 1 0 -4.599371 -0.671258 -1.661721 16 6 0 -3.606578 1.219588 -2.046090 17 1 0 -3.510525 1.602082 -3.096954 18 1 0 -4.599187 1.587827 -1.662338 19 8 0 0.913005 0.457666 -1.109503 20 6 0 0.246045 -0.681929 -1.601123 21 8 0 0.714466 -1.761909 -1.278621 22 6 0 0.246374 1.597310 -1.601421 23 8 0 0.714980 2.677253 -1.279064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393046 0.000000 3 C 2.394500 2.714553 0.000000 4 C 1.397297 2.394493 1.393045 0.000000 5 H 1.100632 2.172330 3.395492 2.171859 0.000000 6 H 2.171855 3.395486 2.172327 1.100632 2.508823 7 C 2.706376 2.162416 2.915428 3.048389 3.376250 8 H 3.377364 2.399232 3.616785 3.895763 4.054428 9 C 3.048503 2.915394 2.162511 2.706560 3.864464 10 H 3.895811 3.616553 2.399445 3.377620 4.817570 11 H 3.394256 3.805979 1.102365 2.165682 4.306523 12 H 2.165690 1.102366 3.805979 3.394256 2.506321 13 C 2.891675 2.521080 1.490524 2.496739 3.987876 14 H 3.834167 3.292867 2.151855 3.391600 4.932066 15 H 3.473915 3.260305 2.120569 2.985169 4.505037 16 C 2.496726 1.490531 2.521083 2.891650 3.475936 17 H 3.391614 2.151851 3.292952 3.834206 4.310867 18 H 2.985035 2.120556 3.260184 3.473732 3.824429 19 O 3.313467 3.716355 3.716085 3.313315 3.457653 20 C 3.398808 3.768738 2.831096 2.892496 3.902142 21 O 4.270127 4.840967 3.373856 3.468472 4.705584 22 C 2.892189 2.831147 3.768467 3.398374 3.083025 23 O 3.467787 3.373740 4.840532 4.269369 3.316262 6 7 8 9 10 6 H 0.000000 7 C 3.864333 0.000000 8 H 4.817487 1.092934 0.000000 9 C 3.376518 1.408473 2.234810 0.000000 10 H 4.054861 2.234801 2.697854 1.092929 0.000000 11 H 2.506308 3.666537 4.403336 2.560893 2.490066 12 H 4.306527 2.560764 2.489629 3.666472 4.403019 13 C 3.475947 3.096230 3.349083 2.727811 2.665656 14 H 4.310865 3.260251 3.340287 2.721148 2.231692 15 H 3.824554 4.194330 4.420764 3.796009 3.666862 16 C 3.987846 2.727968 2.665954 3.096166 3.348758 17 H 4.932111 2.721512 2.232269 3.260241 3.339923 18 H 4.504820 3.796138 3.667169 4.194242 4.420432 19 O 3.457416 2.360198 3.343809 2.360193 3.343841 20 C 3.083440 2.329827 3.348713 1.489235 2.250540 21 O 3.317238 3.538359 4.535489 2.503504 2.931663 22 C 3.901583 1.489247 2.250554 2.329824 3.348754 23 O 4.704603 2.503504 2.931701 3.538356 4.535557 11 12 13 14 15 11 H 0.000000 12 H 4.888564 0.000000 13 C 2.211507 3.512245 0.000000 14 H 2.496120 4.173544 1.122430 0.000000 15 H 2.597746 4.218127 1.126118 1.800942 0.000000 16 C 3.512256 2.211511 1.522969 2.178407 2.169949 17 H 4.173656 2.496074 2.178407 2.288696 2.900613 18 H 4.218011 2.597799 2.169939 2.900701 2.259085 19 O 4.113307 4.113750 4.677903 4.982355 5.653823 20 C 2.959268 4.461121 3.896687 4.043146 4.845807 21 O 3.113760 5.603548 4.624677 4.723380 5.438120 22 C 4.460794 2.959493 4.319232 4.643801 5.350821 23 O 5.603067 3.113896 5.305495 5.698454 6.292955 16 17 18 19 20 16 C 0.000000 17 H 1.122427 0.000000 18 H 1.126117 1.800975 0.000000 19 O 4.678072 4.982697 5.653951 0.000000 20 C 4.319314 4.643925 5.350871 1.408972 0.000000 21 O 5.305635 5.698537 6.293082 2.234845 1.220567 22 C 3.896876 4.043628 4.845954 1.408960 2.279239 23 O 4.624822 4.723940 5.438210 2.234845 3.407011 21 22 23 21 O 0.000000 22 C 3.407002 0.000000 23 O 4.439162 1.220567 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 0.846296 -0.699038 1.435856 2 6 0 1.303737 -1.357260 0.296527 3 6 0 1.303314 1.357293 0.297317 4 6 0 0.846085 0.698260 1.436259 5 1 0 0.349296 -1.255113 2.245277 6 1 0 0.348940 1.253710 2.246020 7 6 0 -0.277325 -0.704138 -1.026242 8 1 0 0.142199 -1.348729 -1.802776 9 6 0 -0.277406 0.704336 -1.026097 10 1 0 0.142155 1.349125 -1.802440 11 1 0 1.153000 2.444306 0.192352 12 1 0 1.153766 -2.444258 0.190914 13 6 0 2.401604 0.761909 -0.515666 14 1 0 2.352255 1.145017 -1.569536 15 1 0 3.376156 1.130061 -0.088052 16 6 0 2.401903 -0.761060 -0.516037 17 1 0 2.352819 -1.143678 -1.570094 18 1 0 3.376530 -1.129024 -0.088435 19 8 0 -2.155075 -0.000130 0.218331 20 6 0 -1.467157 1.139577 -0.243230 21 8 0 -1.949725 2.219476 0.057984 22 6 0 -1.466937 -1.139662 -0.243300 23 8 0 -1.949176 -2.219686 0.057991 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577873 0.8580619 0.6509304 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 468.6183408797 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: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Diels Alder Cycloaddition\Cyclohexadiene and Maleic Anhydride\Guess_Endo_Ts_From_Endo_Product.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) = -0.515047927511E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-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= 11 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 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55275 -1.45885 -1.44115 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19319 -1.18303 -0.96999 -0.89294 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06849 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15827 0.16197 0.17502 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 C 0.000000 4.083443 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083442 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150364 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847288 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 4.206867 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.826729 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206906 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826731 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.140034 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.909901 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.900624 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.140037 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.909897 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.900618 19 O 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.258666 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.678880 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.265257 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678884 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.265260 Mulliken charges: 1 1 C -0.150341 2 C -0.083443 3 C -0.083442 4 C -0.150364 5 H 0.152717 6 H 0.152712 7 C -0.206867 8 H 0.173271 9 C -0.206906 10 H 0.173269 11 H 0.138728 12 H 0.138724 13 C -0.140034 14 H 0.090099 15 H 0.099376 16 C -0.140037 17 H 0.090103 18 H 0.099382 19 O -0.258666 20 C 0.321120 21 O -0.265257 22 C 0.321116 23 O -0.265260 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002376 2 C 0.055281 3 C 0.055287 4 C 0.002348 7 C -0.033597 9 C -0.033637 13 C 0.049442 16 C 0.049448 19 O -0.258666 20 C 0.321120 21 O -0.265257 22 C 0.321116 23 O -0.265260 APT charges: 1 1 C -0.188971 2 C -0.066660 3 C -0.066601 4 C -0.189006 5 H 0.147455 6 H 0.147447 7 C -0.150529 8 H 0.116784 9 C -0.150694 10 H 0.116799 11 H 0.098186 12 H 0.098189 13 C -0.041878 14 H 0.036079 15 H 0.050497 16 C -0.041888 17 H 0.036084 18 H 0.050501 19 O -0.809737 20 C 1.115028 21 O -0.711034 22 C 1.114925 23 O -0.710978 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041515 2 C 0.031529 3 C 0.031585 4 C -0.041559 7 C -0.033745 9 C -0.033895 13 C 0.044698 16 C 0.044697 19 O -0.809737 20 C 1.115028 21 O -0.711034 22 C 1.114925 23 O -0.710978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8567 Y= 0.0003 Z= -1.9282 Tot= 6.1659 N-N= 4.686183408797D+02 E-N=-8.394403546057D+02 KE=-4.711693210380D+01 Exact polarizability: 98.585 -0.007 121.596 0.846 0.000 82.630 Approx polarizability: 66.321 -0.010 116.033 0.810 -0.001 72.227 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 --- -806.2328 -1.1417 -0.3879 -0.0104 0.7051 0.8708 Low frequencies --- 2.6352 62.4616 111.7341 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5223050 23.5631942 8.9867348 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 -- -806.2328 62.4615 111.7341 Red. masses -- 6.7020 4.3326 6.8017 Frc consts -- 2.5667 0.0100 0.0500 IR Inten -- 71.6642 1.5334 3.4388 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 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 8 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 12 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 13 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 14 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 15 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 16 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 17 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 18 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 19 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 20 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 21 8 0.01 0.00 0.00 -0.03 -0.06 0.19 -0.21 -0.01 -0.15 22 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 23 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 4 5 6 A A A Frequencies -- 113.6027 166.3855 188.0369 Red. masses -- 7.1843 15.5210 2.2243 Frc consts -- 0.0546 0.2532 0.0463 IR Inten -- 0.2322 0.9932 0.4176 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 6 0.11 0.07 0.06 -0.02 0.00 0.00 -0.09 0.05 -0.02 3 6 -0.11 0.07 -0.06 -0.02 0.00 0.00 0.09 0.05 0.03 4 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 0.02 0.08 0.00 5 1 0.15 0.07 0.08 -0.07 0.00 -0.03 0.00 0.09 0.02 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 0.09 -0.02 7 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 8 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 -0.06 -0.02 -0.04 9 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 -0.02 0.00 10 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 0.06 -0.02 0.04 11 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 0.11 0.05 -0.03 12 1 0.24 0.05 0.13 -0.01 0.00 -0.01 -0.11 0.05 0.03 13 6 -0.02 0.14 0.02 -0.01 0.00 0.02 0.13 -0.01 0.12 14 1 0.06 0.16 0.02 0.01 0.00 0.02 0.38 0.17 0.18 15 1 -0.07 0.16 0.11 -0.01 0.00 0.04 0.11 -0.24 0.37 16 6 0.02 0.14 -0.02 -0.01 0.00 0.02 -0.13 -0.01 -0.12 17 1 -0.06 0.16 -0.02 0.01 0.00 0.02 -0.38 0.17 -0.18 18 1 0.07 0.16 -0.12 -0.01 0.00 0.04 -0.11 -0.24 -0.37 19 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 -0.03 0.00 20 6 0.11 -0.08 0.02 0.07 0.00 0.08 0.01 -0.03 0.00 21 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 -0.01 -0.04 -0.01 22 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 -0.01 -0.03 0.00 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 -- 221.7518 241.4969 340.3392 Red. masses -- 4.0731 3.2233 3.0427 Frc consts -- 0.1180 0.1108 0.2076 IR Inten -- 4.6954 0.6162 0.4196 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 6 0.10 0.00 -0.09 0.16 -0.08 0.15 0.08 -0.03 0.07 3 6 0.10 0.00 -0.09 -0.16 -0.08 -0.15 0.08 0.03 0.07 4 6 -0.09 0.00 -0.17 -0.12 -0.02 -0.08 -0.15 0.00 -0.05 5 1 -0.24 0.00 -0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 6 1 -0.24 0.00 -0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 7 6 -0.02 0.00 0.07 0.00 0.07 -0.01 0.09 0.00 0.14 8 1 -0.04 0.01 0.05 0.08 0.06 0.05 0.07 0.00 0.13 9 6 -0.02 0.00 0.07 0.00 0.07 0.01 0.09 0.00 0.14 10 1 -0.04 -0.01 0.05 -0.08 0.06 -0.05 0.07 0.00 0.13 11 1 0.14 0.00 -0.11 -0.16 -0.08 -0.20 0.21 0.06 0.15 12 1 0.14 0.00 -0.11 0.16 -0.08 0.20 0.21 -0.06 0.15 13 6 0.22 0.00 0.07 0.02 -0.07 0.06 -0.07 0.00 -0.11 14 1 0.36 0.00 0.06 0.28 0.01 0.08 -0.28 -0.01 -0.11 15 1 0.15 0.01 0.22 -0.09 -0.13 0.35 0.03 0.00 -0.34 16 6 0.22 0.00 0.07 -0.02 -0.07 -0.06 -0.07 0.00 -0.11 17 1 0.36 0.00 0.06 -0.28 0.01 -0.08 -0.28 0.01 -0.11 18 1 0.15 -0.01 0.21 0.09 -0.13 -0.35 0.03 0.00 -0.33 19 8 -0.07 0.00 0.02 0.00 0.03 0.00 -0.03 0.00 -0.03 20 6 -0.05 0.00 0.05 -0.03 0.05 0.02 0.04 0.00 0.06 21 8 -0.10 -0.02 0.05 -0.05 0.03 0.04 0.03 0.02 -0.04 22 6 -0.05 0.00 0.05 0.03 0.05 -0.02 0.04 0.00 0.06 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 -- 392.2867 447.5428 492.4104 Red. masses -- 10.8490 7.7058 2.1130 Frc consts -- 0.9837 0.9094 0.3019 IR Inten -- 18.4988 0.2211 0.3108 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 6 -0.03 0.01 -0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 3 6 -0.03 -0.01 -0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 4 6 0.04 0.00 -0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 5 1 0.07 0.00 -0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 6 1 0.07 0.00 -0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 7 6 -0.17 0.02 0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 8 1 -0.20 -0.01 0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 9 6 -0.17 -0.02 0.10 0.20 0.02 0.32 0.00 0.01 0.02 10 1 -0.20 0.01 0.11 0.09 0.18 0.37 0.03 0.05 0.07 11 1 -0.10 -0.02 -0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 12 1 -0.10 0.02 -0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 13 6 0.05 0.00 0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 14 1 0.17 0.01 0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 15 1 -0.01 0.00 0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 16 6 0.05 0.00 0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 17 1 0.17 -0.01 0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 18 1 -0.01 0.00 0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 19 8 -0.25 0.00 0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 20 6 -0.14 -0.01 0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 21 8 0.32 0.28 -0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 22 6 -0.14 0.01 0.11 -0.13 -0.08 -0.29 0.00 -0.01 -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 -- 549.6481 583.1903 600.5772 Red. masses -- 6.4146 5.5390 5.4327 Frc consts -- 1.1418 1.1099 1.1545 IR Inten -- 11.8626 0.8273 0.7984 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 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 0.05 0.31 0.02 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 0.05 -0.31 0.02 4 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 -0.11 -0.02 0.19 5 1 0.05 -0.02 0.12 0.09 0.04 -0.26 -0.15 -0.19 0.01 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 -0.15 0.19 0.01 7 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 -0.04 -0.01 -0.05 8 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 -0.06 0.00 -0.06 9 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 -0.04 0.01 -0.05 10 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 -0.06 0.00 -0.06 11 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 0.07 -0.30 0.00 12 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 0.07 0.30 0.00 13 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 0.15 -0.03 -0.11 14 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 -0.11 0.03 -0.08 15 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 0.16 0.13 -0.28 16 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 0.15 0.03 -0.11 17 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 -0.11 -0.03 -0.08 18 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 0.16 -0.13 -0.28 19 8 0.00 0.20 0.00 0.00 0.06 0.00 0.01 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 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 0.02 0.01 0.02 22 6 -0.23 0.13 0.04 -0.09 0.04 0.00 -0.07 0.00 -0.08 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 -- 677.8579 698.3261 732.3169 Red. masses -- 7.2702 12.1325 5.8998 Frc consts -- 1.9682 3.4859 1.8642 IR Inten -- 6.6306 1.3923 5.9420 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 6 0.03 -0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 -0.02 3 6 0.03 0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 0.02 4 6 0.01 -0.01 -0.05 0.00 0.00 0.01 0.01 0.00 0.01 5 1 0.02 0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 -0.01 6 1 0.02 -0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 7 6 0.05 -0.03 0.11 -0.11 -0.03 0.04 0.22 -0.17 0.11 8 1 0.31 0.09 0.15 0.01 0.25 -0.13 0.41 -0.19 0.20 9 6 0.05 0.03 0.11 -0.11 0.03 0.04 -0.22 -0.17 -0.11 10 1 0.31 -0.09 0.15 0.01 -0.25 -0.13 -0.41 -0.19 -0.20 11 1 0.21 0.15 0.18 0.00 -0.02 -0.02 -0.15 -0.05 -0.12 12 1 0.21 -0.15 0.18 0.00 0.02 -0.02 0.15 -0.05 0.12 13 6 -0.02 0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.02 14 1 -0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 0.03 0.03 15 1 0.02 -0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 0.01 16 6 -0.02 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 17 1 -0.03 0.04 0.00 0.01 0.00 0.00 0.02 0.03 -0.03 18 1 0.02 0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 19 8 0.13 0.00 0.18 0.33 0.00 -0.26 0.00 0.02 0.00 20 6 -0.26 0.04 -0.36 0.06 0.39 0.06 0.09 0.05 0.31 21 8 0.05 0.06 0.09 -0.13 0.37 0.06 -0.09 0.10 -0.03 22 6 -0.26 -0.04 -0.36 0.06 -0.39 0.06 -0.09 0.05 -0.31 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 -- 773.3552 800.3243 801.8140 Red. masses -- 6.3594 1.2579 1.1392 Frc consts -- 2.2409 0.4747 0.4315 IR Inten -- 2.2939 0.9121 62.5836 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 6 0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 3 6 -0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 4 6 0.00 -0.03 -0.02 -0.01 -0.01 -0.02 -0.06 -0.01 -0.01 5 1 -0.04 -0.03 -0.01 0.12 0.02 0.06 0.40 -0.06 0.22 6 1 0.04 -0.03 0.01 0.12 -0.02 0.06 0.40 0.06 0.22 7 6 -0.01 0.27 0.24 -0.01 -0.02 -0.02 -0.01 -0.01 -0.03 8 1 0.19 0.26 0.34 -0.23 0.03 -0.19 -0.08 -0.01 -0.06 9 6 0.01 0.27 -0.24 -0.01 0.02 -0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 -0.23 -0.03 -0.19 -0.08 0.01 -0.06 11 1 0.13 0.05 0.12 0.06 0.05 0.03 0.39 0.08 0.27 12 1 -0.13 0.05 -0.12 0.06 -0.05 0.03 0.39 -0.08 0.27 13 6 -0.02 -0.01 0.00 0.05 0.00 0.08 0.00 -0.01 -0.02 14 1 0.03 0.00 0.01 -0.35 -0.26 -0.02 0.12 0.08 0.01 15 1 -0.04 -0.01 0.06 0.11 0.24 -0.34 -0.03 -0.07 0.12 16 6 0.02 -0.01 0.00 0.05 0.00 0.08 0.00 0.01 -0.02 17 1 -0.03 0.00 -0.01 -0.35 0.26 -0.02 0.12 -0.08 0.01 18 1 0.04 -0.01 -0.06 0.11 -0.24 -0.34 -0.03 0.07 0.12 19 8 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 20 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 21 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 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 -- 879.6611 895.8238 974.0080 Red. masses -- 1.5250 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6603 15.7537 0.1915 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 2 6 0.02 0.08 0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 3 6 -0.02 0.08 -0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 4 6 -0.01 -0.04 -0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 5 1 -0.17 -0.01 -0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 6 1 0.17 -0.01 0.01 0.35 0.05 0.18 0.22 0.05 0.21 7 6 0.01 -0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 8 1 -0.02 -0.06 -0.01 0.35 -0.09 0.31 0.30 -0.15 0.31 9 6 -0.01 -0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 0.01 -0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 1 0.45 0.18 0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 12 1 -0.45 0.18 -0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 13 6 -0.07 -0.02 -0.01 0.02 0.00 0.01 0.07 0.03 0.01 14 1 0.12 -0.02 -0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 15 1 -0.15 -0.02 0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 16 6 0.07 -0.02 0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 17 1 -0.12 -0.02 0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 18 1 0.15 -0.02 -0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 20 6 -0.01 0.00 0.01 0.01 0.00 0.01 -0.02 0.00 0.00 21 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 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 -- 980.7489 982.9066 995.1507 Red. masses -- 1.3121 1.4265 1.8998 Frc consts -- 0.7436 0.8120 1.1085 IR Inten -- 1.7859 6.1662 0.0641 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 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 -0.19 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 8 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 9 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 11 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 12 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 13 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 14 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 15 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 16 6 -0.01 0.03 0.03 0.02 0.01 0.01 0.00 -0.04 -0.08 17 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 18 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 21 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 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 -- 1058.7276 1060.3975 1071.3617 Red. masses -- 2.1780 1.6522 1.9844 Frc consts -- 1.4384 1.0946 1.3420 IR Inten -- 1.7684 2.3256 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 6 -0.07 -0.07 0.02 0.04 -0.04 0.04 -0.04 -0.01 -0.02 3 6 -0.07 0.07 0.02 -0.04 -0.04 -0.04 0.04 -0.01 0.02 4 6 -0.01 -0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 5 1 -0.09 0.16 0.08 -0.03 0.20 0.17 -0.03 0.02 -0.02 6 1 -0.09 -0.16 0.08 0.03 0.20 -0.18 0.03 0.02 0.02 7 6 0.03 -0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 -0.09 8 1 0.05 -0.19 0.11 -0.06 0.19 -0.22 0.56 0.30 -0.08 9 6 0.03 0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 0.09 10 1 0.05 0.20 0.11 0.06 0.19 0.22 -0.56 0.30 0.08 11 1 -0.25 0.09 0.45 0.22 0.01 0.08 -0.04 -0.03 -0.04 12 1 -0.25 -0.09 0.45 -0.21 0.01 -0.08 0.04 -0.03 0.04 13 6 0.10 0.14 -0.07 0.01 0.01 0.12 -0.03 0.00 -0.04 14 1 0.08 0.18 -0.04 -0.40 0.13 0.16 0.11 0.04 -0.02 15 1 0.08 0.17 -0.08 0.11 0.07 -0.20 -0.09 0.00 0.15 16 6 0.10 -0.14 -0.07 -0.01 0.01 -0.12 0.03 0.00 0.04 17 1 0.08 -0.18 -0.04 0.40 0.13 -0.16 -0.11 0.04 0.02 18 1 0.08 -0.17 -0.08 -0.11 0.08 0.20 0.09 0.00 -0.15 19 8 -0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.16 0.00 20 6 -0.01 0.01 0.02 0.01 -0.01 -0.01 0.03 -0.03 -0.05 21 8 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 22 6 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.03 -0.03 0.05 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 -- 1094.0610 1099.5336 1099.6998 Red. masses -- 1.6057 2.3180 1.7798 Frc consts -- 1.1324 1.6511 1.2682 IR Inten -- 5.1859 7.7827 13.9612 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 -0.01 0.00 -0.05 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 0.03 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 -0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 5 1 -0.02 0.03 0.01 -0.01 -0.01 0.00 0.14 -0.34 -0.19 6 1 -0.02 -0.03 0.01 0.00 0.02 -0.01 -0.14 -0.34 0.19 7 6 -0.11 0.03 0.07 0.12 0.01 -0.10 0.04 -0.02 0.01 8 1 0.27 0.55 -0.16 0.42 0.42 -0.28 -0.01 0.12 -0.14 9 6 -0.11 -0.03 0.07 0.12 -0.01 -0.10 -0.04 -0.02 -0.01 10 1 0.27 -0.55 -0.16 0.43 -0.43 -0.28 0.02 0.12 0.14 11 1 0.03 0.03 0.16 0.03 0.00 -0.05 0.05 0.11 0.16 12 1 0.03 -0.03 0.16 0.03 0.00 -0.05 -0.05 0.11 -0.16 13 6 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.10 -0.01 -0.02 14 1 0.06 -0.05 -0.05 0.01 -0.03 0.00 0.08 -0.25 -0.10 15 1 -0.05 0.19 0.01 0.01 -0.03 -0.03 0.23 -0.18 -0.22 16 6 0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.10 -0.01 0.02 17 1 0.06 0.05 -0.05 0.01 0.03 -0.01 -0.08 -0.25 0.10 18 1 -0.05 -0.19 0.01 0.01 0.03 -0.03 -0.23 -0.18 0.22 19 8 0.03 0.00 -0.02 -0.16 0.00 0.10 0.00 0.06 0.00 20 6 0.03 -0.02 -0.01 0.00 0.04 0.03 0.00 -0.01 0.00 21 8 0.02 -0.06 -0.02 -0.04 0.06 0.02 0.00 -0.02 0.00 22 6 0.03 0.02 -0.01 0.00 -0.04 0.03 0.00 -0.01 0.00 23 8 0.02 0.06 -0.02 -0.04 -0.06 0.02 0.00 -0.02 0.00 34 35 36 A A A Frequencies -- 1165.4662 1170.7411 1182.0111 Red. masses -- 1.2130 1.1503 1.2223 Frc consts -- 0.9707 0.9289 1.0062 IR Inten -- 1.6775 1.5649 0.7499 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 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 7 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 8 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 11 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 12 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 13 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 14 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 15 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 16 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 17 1 0.26 0.35 -0.18 -0.05 -0.41 0.09 0.00 -0.11 0.03 18 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 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 -- 1201.5203 1204.0982 1208.8980 Red. masses -- 1.4135 1.1509 3.0583 Frc consts -- 1.2023 0.9831 2.6333 IR Inten -- 1.1194 33.4819 233.6080 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 6 0.03 0.08 0.02 0.00 0.01 0.02 -0.02 0.00 0.00 3 6 0.03 -0.08 0.02 0.01 0.01 -0.02 0.02 0.00 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.14 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.14 0.08 7 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 8 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.32 -0.33 0.16 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 10 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.33 -0.33 -0.16 11 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 12 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 13 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 14 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 15 1 -0.13 0.11 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 16 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 17 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 18 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 19 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 20 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 21 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 22 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 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 -- 1240.4282 1306.5291 1335.6761 Red. masses -- 1.1164 2.8462 1.3215 Frc consts -- 1.0121 2.8625 1.3890 IR Inten -- 2.6959 10.9388 0.0578 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 6 0.00 0.02 0.01 0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.00 -0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.01 0.01 -0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 5 1 0.02 -0.04 -0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 6 1 0.02 0.04 -0.03 0.01 0.08 -0.04 0.07 0.39 -0.22 7 6 0.02 0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 8 1 -0.03 0.00 -0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 9 6 0.02 -0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 11 1 0.17 -0.01 -0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 12 1 0.17 0.01 -0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 13 6 0.00 0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 14 1 -0.25 0.39 0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 15 1 -0.19 0.35 0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 16 6 0.00 -0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 17 1 -0.25 -0.39 0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 18 1 -0.19 -0.35 0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 19 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 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 -- 1391.4239 1391.4596 1403.8493 Red. masses -- 1.1131 8.0503 1.4327 Frc consts -- 1.2697 9.1834 1.6636 IR Inten -- 2.6340 207.6350 10.5469 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 6 -0.01 -0.02 0.01 0.00 0.01 0.01 0.02 0.04 0.00 3 6 0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 -0.04 0.00 4 6 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.02 5 1 0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 -0.04 0.00 7 6 0.00 0.00 0.00 0.12 0.02 -0.08 0.00 0.00 0.01 8 1 -0.03 -0.02 0.00 0.23 0.24 -0.18 -0.04 -0.02 0.00 9 6 0.00 0.00 0.00 0.12 -0.02 -0.08 0.00 0.00 0.01 10 1 0.03 -0.02 0.00 0.23 -0.24 -0.18 -0.04 0.02 0.00 11 1 0.02 -0.01 -0.01 0.03 -0.01 -0.02 0.10 -0.04 -0.10 12 1 -0.02 -0.01 0.01 0.03 0.01 -0.02 0.10 0.04 -0.10 13 6 0.03 0.05 -0.02 -0.02 0.00 0.01 -0.08 0.08 0.05 14 1 -0.44 -0.24 -0.08 0.16 0.06 0.02 0.48 0.12 0.03 15 1 -0.07 -0.25 0.41 0.02 0.08 -0.14 0.11 0.17 -0.42 16 6 -0.03 0.05 0.02 -0.02 0.00 0.01 -0.08 -0.08 0.05 17 1 0.44 -0.24 0.08 0.15 -0.06 0.02 0.48 -0.12 0.03 18 1 0.07 -0.25 -0.41 0.02 -0.08 -0.14 0.11 -0.17 -0.41 19 8 0.00 0.00 0.00 0.28 0.00 -0.19 -0.01 0.00 0.01 20 6 0.00 0.00 0.00 -0.34 -0.22 0.24 0.02 0.01 -0.01 21 8 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.34 0.22 0.24 0.02 -0.01 -0.01 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 -- 1408.2318 1441.4071 1480.0628 Red. masses -- 2.1029 2.3168 5.6596 Frc consts -- 2.4571 2.8360 7.3046 IR Inten -- 1.5160 3.1203 98.2555 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 6 0.03 0.05 -0.01 0.07 0.08 -0.04 -0.15 0.06 0.07 3 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 -0.15 -0.06 0.07 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.04 0.14 -0.08 5 1 0.00 0.07 0.03 -0.03 0.24 0.13 0.05 -0.06 -0.01 6 1 0.00 -0.07 0.03 0.03 0.24 -0.13 0.05 0.06 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 0.04 8 1 0.02 0.01 0.00 0.00 0.01 -0.01 -0.43 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 -0.43 -0.07 0.01 11 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 0.12 -0.01 0.11 12 1 0.18 0.04 -0.16 -0.01 0.07 0.06 0.12 0.01 0.11 13 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 0.05 0.00 -0.02 14 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 0.08 -0.10 -0.05 15 1 0.05 -0.34 0.25 -0.17 0.30 0.19 0.13 -0.16 -0.09 16 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 0.05 0.00 -0.02 17 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 0.08 0.10 -0.05 18 1 0.05 0.34 0.24 0.17 0.30 -0.19 0.13 0.16 -0.09 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 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 -- 1544.8939 1672.4229 1695.3922 Red. masses -- 4.5379 9.5412 8.4345 Frc consts -- 6.3812 15.7233 14.2840 IR Inten -- 2.8087 13.5395 18.2340 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 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.14 0.34 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 8 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.00 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 12 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 13 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 14 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 15 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 16 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 17 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 18 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 19 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -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 -- 2099.3513 2175.7812 2985.5602 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1668 35.9182 5.7043 IR Inten -- 616.8175 199.7181 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 8 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 15 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 19 8 0.00 0.01 0.00 0.01 0.00 -0.01 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 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 22 6 0.27 0.49 -0.17 0.24 0.53 -0.15 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 -- 3008.0786 3078.3852 3079.2732 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2906 6.3374 2.0284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 -0.02 -0.03 0.03 14 1 0.00 -0.14 0.36 0.04 -0.19 0.55 -0.04 0.18 -0.53 15 1 0.51 0.20 0.21 -0.34 -0.12 -0.17 0.36 0.13 0.17 16 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 0.02 -0.03 -0.03 17 1 0.00 0.14 0.36 0.04 0.19 0.55 0.04 0.19 0.54 18 1 0.51 -0.20 0.21 -0.34 0.12 -0.17 -0.36 0.13 -0.18 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4618 3165.4290 3179.5041 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3608 6.4200 IR Inten -- 49.6741 10.5100 46.0350 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 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 6 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 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 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 1 -0.09 0.67 -0.07 -0.10 0.67 -0.07 0.02 -0.16 0.02 12 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 13 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.01 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8714 3220.1575 3226.9690 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6017 6.6718 IR Inten -- 73.8665 52.8215 86.2512 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 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 8 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.41 0.50 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 -0.01 -0.02 0.02 0.27 0.42 -0.50 -0.27 -0.42 0.50 11 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 12 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 13 6 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.854072103.276222772.55631 X 0.99984 0.00002 -0.01763 Y -0.00002 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): 1.25779 0.85806 0.65093 1 imaginary frequencies ignored. Zero-point vibrational energy 485713.0 (Joules/Mol) 116.08819 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.87 160.76 163.45 239.39 270.54 (Kelvin) 319.05 347.46 489.67 564.41 643.91 708.47 790.82 839.08 864.10 975.29 1004.73 1053.64 1112.68 1151.49 1153.63 1265.63 1288.89 1401.38 1411.08 1414.18 1431.80 1523.27 1525.67 1541.45 1574.11 1581.98 1582.22 1676.84 1684.43 1700.65 1728.72 1732.43 1739.33 1784.70 1879.80 1921.74 2001.95 2002.00 2019.82 2026.13 2073.86 2129.48 2222.75 2406.24 2439.29 3020.49 3130.46 4295.55 4327.95 4429.10 4430.38 4552.95 4554.34 4574.59 4589.51 4633.08 4642.88 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 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 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.704 33.484 27.560 Vibration 1 0.597 1.972 4.378 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 0.340167D-68 -68.468308 -157.654106 Total V=0 0.421529D+17 16.624827 38.280079 Vib (Bot) 0.351753D-82 -82.453763 -189.856804 Vib (Bot) 1 0.330511D+01 0.519186 1.195471 Vib (Bot) 2 0.183235D+01 0.263008 0.605599 Vib (Bot) 3 0.180148D+01 0.255629 0.588606 Vib (Bot) 4 0.121261D+01 0.083723 0.192778 Vib (Bot) 5 0.106512D+01 0.027400 0.063091 Vib (Bot) 6 0.891348D+00 -0.049953 -0.115020 Vib (Bot) 7 0.811384D+00 -0.090773 -0.209014 Vib (Bot) 8 0.545471D+00 -0.263228 -0.606105 Vib (Bot) 9 0.456903D+00 -0.340176 -0.783285 Vib (Bot) 10 0.383938D+00 -0.415739 -0.957273 Vib (Bot) 11 0.336014D+00 -0.473642 -1.090602 Vib (Bot) 12 0.285611D+00 -0.544225 -1.253125 Vib (Bot) 13 0.260455D+00 -0.584267 -1.345324 Vib (Bot) 14 0.248480D+00 -0.604709 -1.392395 Vib (V=0) 0.435886D+03 2.639373 6.077381 Vib (V=0) 1 0.384272D+01 0.584639 1.346180 Vib (V=0) 2 0.239934D+01 0.380092 0.875195 Vib (V=0) 3 0.236958D+01 0.374671 0.862711 Vib (V=0) 4 0.181165D+01 0.258075 0.594239 Vib (V=0) 5 0.167664D+01 0.224441 0.516793 Vib (V=0) 6 0.152201D+01 0.182417 0.420031 Vib (V=0) 7 0.145307D+01 0.162287 0.373679 Vib (V=0) 8 0.123996D+01 0.093407 0.215078 Vib (V=0) 9 0.117732D+01 0.070894 0.163239 Vib (V=0) 10 0.113040D+01 0.053234 0.122575 Vib (V=0) 11 0.110242D+01 0.042346 0.097504 Vib (V=0) 12 0.107582D+01 0.031741 0.073087 Vib (V=0) 13 0.106377D+01 0.026848 0.061820 Vib (V=0) 14 0.105834D+01 0.024625 0.056700 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103547D+07 6.015139 13.850369 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001293 -0.000037030 -0.000012805 2 6 -0.000005065 -0.000005146 0.000023711 3 6 -0.000001060 0.000007946 0.000020787 4 6 -0.000003780 0.000032630 -0.000014424 5 1 0.000000228 -0.000003118 -0.000002085 6 1 0.000000645 0.000003052 -0.000002516 7 6 0.000014574 -0.000009141 -0.000010613 8 1 -0.000003425 -0.000000355 0.000004952 9 6 0.000022992 0.000010581 -0.000005900 10 1 -0.000004460 -0.000002400 0.000006470 11 1 -0.000001153 0.000000985 -0.000000596 12 1 -0.000003043 -0.000000486 0.000002068 13 6 -0.000001712 0.000001363 -0.000002572 14 1 -0.000001190 -0.000001407 0.000000433 15 1 0.000000065 -0.000000949 -0.000000313 16 6 0.000008707 -0.000003358 0.000000938 17 1 -0.000001078 0.000001500 0.000000043 18 1 -0.000000208 0.000003130 -0.000003780 19 8 -0.000009606 -0.000001951 0.000000971 20 6 -0.000006173 0.000008776 0.000000460 21 8 0.000000913 0.000001398 -0.000001201 22 6 -0.000010629 -0.000005729 0.000000674 23 8 0.000005751 -0.000000292 -0.000004699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037030 RMS 0.000009104 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037927 RMS 0.000004392 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 --- -0.06633 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02374 0.02496 0.03111 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03751 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04970 0.05168 Eigenvalues --- 0.05804 0.07198 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10411 0.11071 0.11131 0.11741 Eigenvalues --- 0.13288 0.14511 0.16723 0.17270 0.25172 Eigenvalues --- 0.30783 0.31501 0.31748 0.32144 0.33623 Eigenvalues --- 0.34562 0.35180 0.35263 0.35500 0.36198 Eigenvalues --- 0.37231 0.37825 0.38935 0.39521 0.40344 Eigenvalues --- 0.40586 0.44243 0.49740 0.53870 0.60800 Eigenvalues --- 0.67282 1.17462 1.18356 Eigenvectors required to have negative eigenvalues: R4 R8 R13 D58 D60 1 0.57043 0.57038 -0.14521 0.13517 -0.13512 R2 R1 R7 D3 D33 1 0.12684 -0.12594 -0.12593 -0.11275 0.11273 Angle between quadratic step and forces= 77.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017563 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 -0.00001 0.00000 0.00001 0.00001 2.63249 R2 2.64051 -0.00004 0.00000 -0.00010 -0.00010 2.64040 R3 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R4 4.08637 0.00001 0.00000 -0.00005 -0.00005 4.08632 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.63247 -0.00002 0.00000 0.00001 0.00001 2.63249 R8 4.08655 0.00000 0.00000 -0.00023 -0.00023 4.08632 R9 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R10 2.81668 0.00000 0.00000 0.00001 0.00001 2.81670 R11 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R12 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R13 2.66163 -0.00001 0.00000 0.00003 0.00003 2.66166 R14 2.81427 -0.00001 0.00000 -0.00003 -0.00003 2.81424 R15 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R16 2.81425 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R17 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R18 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R19 2.87799 0.00000 0.00000 -0.00001 -0.00001 2.87799 R20 2.12108 0.00000 0.00000 0.00001 0.00001 2.12108 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.66257 -0.00001 0.00000 -0.00002 -0.00002 2.66255 R23 2.66255 -0.00001 0.00000 0.00000 0.00000 2.66255 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 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A2 2.10718 0.00000 0.00000 -0.00001 -0.00001 2.10716 A3 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A4 1.68856 0.00000 0.00000 0.00005 0.00005 1.68861 A5 2.09393 0.00000 0.00000 -0.00002 -0.00002 2.09392 A6 2.09301 0.00000 0.00000 0.00002 0.00002 2.09302 A7 1.71100 0.00000 0.00000 0.00009 0.00009 1.71110 A8 1.65530 0.00000 0.00000 -0.00010 -0.00010 1.65520 A9 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A10 1.68865 0.00000 0.00000 -0.00004 -0.00004 1.68861 A11 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A12 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A13 1.71105 0.00000 0.00000 0.00004 0.00004 1.71110 A14 1.65510 0.00000 0.00000 0.00010 0.00010 1.65520 A15 2.02909 0.00000 0.00000 -0.00002 -0.00002 2.02907 A16 2.06326 0.00001 0.00000 0.00000 0.00000 2.06326 A17 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A18 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A19 1.54663 0.00000 0.00000 0.00009 0.00009 1.54671 A20 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A21 1.74581 0.00000 0.00000 -0.00010 -0.00010 1.74572 A22 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A23 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A24 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A25 1.87755 0.00000 0.00000 0.00002 0.00002 1.87757 A26 1.54676 0.00000 0.00000 -0.00005 -0.00005 1.54671 A27 1.74570 0.00000 0.00000 0.00002 0.00002 1.74572 A28 2.20169 0.00000 0.00000 0.00001 0.00001 2.20170 A29 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A30 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A31 1.92131 0.00000 0.00000 -0.00001 -0.00001 1.92130 A32 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A33 1.98201 -0.00001 0.00000 -0.00002 -0.00002 1.98199 A34 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A35 1.91888 0.00000 0.00000 0.00001 0.00001 1.91890 A36 1.90376 0.00000 0.00000 0.00002 0.00002 1.90377 A37 1.98200 0.00000 0.00000 -0.00001 -0.00001 1.98199 A38 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A39 1.87544 0.00000 0.00000 0.00003 0.00003 1.87546 A40 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A41 1.90375 0.00000 0.00000 0.00003 0.00003 1.90377 A42 1.85776 0.00000 0.00000 -0.00006 -0.00006 1.85771 A43 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A44 1.90271 0.00000 0.00000 0.00001 0.00001 1.90272 A45 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A46 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A47 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A48 2.35202 0.00000 0.00000 0.00001 0.00001 2.35203 A49 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 D1 -1.14992 0.00000 0.00000 0.00006 0.00006 -1.14986 D2 -2.95350 0.00000 0.00000 -0.00007 -0.00007 -2.95357 D3 0.58780 0.00000 0.00000 -0.00002 -0.00002 0.58778 D4 1.82209 0.00000 0.00000 0.00007 0.00007 1.82216 D5 0.01851 0.00000 0.00000 -0.00006 -0.00006 0.01845 D6 -2.72338 0.00000 0.00000 -0.00001 -0.00001 -2.72339 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 2.97275 0.00000 0.00000 -0.00002 -0.00002 2.97273 D9 -2.97272 0.00000 0.00000 -0.00002 -0.00002 -2.97273 D10 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D11 -3.05042 0.00000 0.00000 -0.00023 -0.00023 -3.05064 D12 1.00428 -0.00001 0.00000 -0.00026 -0.00026 1.00402 D13 -0.94278 0.00000 0.00000 -0.00021 -0.00021 -0.94299 D14 -0.92718 0.00000 0.00000 -0.00021 -0.00021 -0.92739 D15 3.12752 0.00000 0.00000 -0.00024 -0.00024 3.12728 D16 1.18046 0.00000 0.00000 -0.00019 -0.00019 1.18027 D17 1.12202 0.00000 0.00000 -0.00023 -0.00023 1.12178 D18 -1.10647 -0.00001 0.00000 -0.00026 -0.00026 -1.10674 D19 -3.05353 0.00000 0.00000 -0.00022 -0.00022 -3.05374 D20 -0.56230 0.00000 0.00000 0.00010 0.00010 -0.56220 D21 -2.72223 0.00000 0.00000 0.00009 0.00009 -2.72214 D22 1.54470 0.00000 0.00000 0.00015 0.00015 1.54484 D23 1.19436 0.00000 0.00000 0.00010 0.00010 1.19446 D24 -0.96557 0.00000 0.00000 0.00009 0.00009 -0.96548 D25 -2.98183 0.00000 0.00000 0.00015 0.00015 -2.98168 D26 2.96465 0.00000 0.00000 0.00015 0.00015 2.96480 D27 0.80472 0.00000 0.00000 0.00014 0.00014 0.80486 D28 -1.21154 0.00000 0.00000 0.00020 0.00020 -1.21134 D29 1.14981 0.00000 0.00000 0.00006 0.00006 1.14986 D30 -1.82223 0.00000 0.00000 0.00007 0.00007 -1.82216 D31 2.95349 0.00000 0.00000 0.00008 0.00008 2.95357 D32 -0.01854 0.00000 0.00000 0.00009 0.00009 -0.01845 D33 -0.58774 0.00000 0.00000 -0.00003 -0.00003 -0.58778 D34 2.72341 0.00000 0.00000 -0.00002 -0.00002 2.72339 D35 -1.00378 0.00000 0.00000 -0.00024 -0.00024 -1.00402 D36 3.05088 0.00000 0.00000 -0.00024 -0.00024 3.05064 D37 0.94323 0.00000 0.00000 -0.00024 -0.00024 0.94299 D38 -3.12704 0.00000 0.00000 -0.00023 -0.00023 -3.12728 D39 0.92762 0.00000 0.00000 -0.00023 -0.00023 0.92739 D40 -1.18004 0.00000 0.00000 -0.00023 -0.00023 -1.18027 D41 1.10697 0.00000 0.00000 -0.00024 -0.00024 1.10674 D42 -1.12155 0.00000 0.00000 -0.00024 -0.00024 -1.12178 D43 3.05398 0.00000 0.00000 -0.00024 -0.00024 3.05374 D44 2.72205 0.00000 0.00000 0.00010 0.00010 2.72214 D45 -1.54493 0.00000 0.00000 0.00009 0.00009 -1.54484 D46 0.56211 0.00000 0.00000 0.00010 0.00010 0.56220 D47 0.96539 0.00000 0.00000 0.00009 0.00009 0.96548 D48 2.98160 0.00000 0.00000 0.00008 0.00008 2.98168 D49 -1.19455 0.00000 0.00000 0.00009 0.00009 -1.19446 D50 -0.80485 0.00000 0.00000 -0.00001 -0.00001 -0.80486 D51 1.21136 0.00000 0.00000 -0.00002 -0.00002 1.21134 D52 -2.96479 0.00000 0.00000 -0.00001 -0.00001 -2.96480 D53 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D54 1.77205 0.00000 0.00000 0.00023 0.00023 1.77228 D55 -1.86291 0.00000 0.00000 0.00025 0.00025 -1.86266 D56 -1.77246 0.00000 0.00000 0.00018 0.00018 -1.77228 D57 -0.00014 0.00000 0.00000 0.00014 0.00014 0.00000 D58 2.64809 0.00000 0.00000 0.00016 0.00016 2.64825 D59 1.86250 0.00000 0.00000 0.00015 0.00015 1.86265 D60 -2.64836 0.00000 0.00000 0.00012 0.00012 -2.64825 D61 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D62 1.94952 -0.00001 0.00000 -0.00031 -0.00031 1.94921 D63 -1.20211 -0.00001 0.00000 -0.00043 -0.00043 -1.20254 D64 -2.68709 0.00000 0.00000 -0.00026 -0.00026 -2.68735 D65 0.44447 0.00000 0.00000 -0.00038 -0.00038 0.44409 D66 -0.00542 0.00000 0.00000 -0.00024 -0.00024 -0.00566 D67 3.12614 0.00000 0.00000 -0.00036 -0.00036 3.12578 D68 -1.94920 0.00000 0.00000 -0.00001 -0.00001 -1.94921 D69 1.20254 0.00000 0.00000 0.00000 0.00000 1.20254 D70 0.00564 0.00000 0.00000 0.00002 0.00002 0.00566 D71 -3.12580 0.00000 0.00000 0.00003 0.00003 -3.12578 D72 2.68731 0.00000 0.00000 0.00004 0.00004 2.68735 D73 -0.44413 0.00000 0.00000 0.00005 0.00005 -0.44409 D74 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D75 2.16137 0.00000 0.00000 -0.00012 -0.00012 2.16125 D76 -2.09086 0.00000 0.00000 -0.00017 -0.00017 -2.09103 D77 -2.16114 0.00000 0.00000 -0.00011 -0.00011 -2.16125 D78 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D79 2.03106 0.00000 0.00000 -0.00016 -0.00016 2.03091 D80 2.09115 0.00000 0.00000 -0.00012 -0.00012 2.09103 D81 -2.03079 0.00000 0.00000 -0.00012 -0.00012 -2.03091 D82 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D83 -0.00904 0.00000 0.00000 -0.00017 -0.00017 -0.00921 D84 3.12453 0.00000 0.00000 -0.00018 -0.00018 3.12435 D85 0.00895 0.00000 0.00000 0.00025 0.00025 0.00921 D86 -3.12470 0.00000 0.00000 0.00035 0.00035 -3.12435 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001031 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-9.733075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.393 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3973 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1624 -DE/DX = 0.0 ! ! R5 R(2,12) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,16) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.393 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1625 -DE/DX = 0.0 ! ! R9 R(3,11) 1.1024 -DE/DX = 0.0 ! ! R10 R(3,13) 1.4905 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1006 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0929 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4085 -DE/DX = 0.0 ! ! R14 R(7,22) 1.4892 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4892 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1224 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1261 -DE/DX = 0.0 ! ! R19 R(13,16) 1.523 -DE/DX = 0.0 ! ! R20 R(16,17) 1.1224 -DE/DX = 0.0 ! ! R21 R(16,18) 1.1261 -DE/DX = 0.0 ! ! R22 R(19,20) 1.409 -DE/DX = 0.0 ! ! R23 R(19,22) 1.409 -DE/DX = 0.0 ! ! R24 R(20,21) 1.2206 -DE/DX = 0.0 ! ! R25 R(22,23) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.2156 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7323 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3282 -DE/DX = 0.0 ! ! A4 A(1,2,7) 96.7474 -DE/DX = 0.0 ! ! A5 A(1,2,12) 119.9736 -DE/DX = 0.0 ! ! A6 A(1,2,16) 119.9204 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.0333 -DE/DX = 0.0 ! ! A8 A(7,2,16) 94.8417 -DE/DX = 0.0 ! ! A9 A(12,2,16) 116.2584 -DE/DX = 0.0 ! ! A10 A(4,3,9) 96.7527 -DE/DX = 0.0 ! ! A11 A(4,3,11) 119.9731 -DE/DX = 0.0 ! ! A12 A(4,3,13) 119.922 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.036 -DE/DX = 0.0 ! ! A14 A(9,3,13) 94.8303 -DE/DX = 0.0 ! ! A15 A(11,3,13) 116.2585 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3277 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7322 -DE/DX = 0.0 ! ! A19 A(2,7,8) 88.6152 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.5785 -DE/DX = 0.0 ! ! A21 A(2,7,22) 100.0278 -DE/DX = 0.0 ! ! A22 A(8,7,9) 126.1482 -DE/DX = 0.0 ! ! A23 A(8,7,22) 120.5091 -DE/DX = 0.0 ! ! A24 A(9,7,22) 106.9984 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.5756 -DE/DX = 0.0 ! ! A26 A(3,9,10) 88.6228 -DE/DX = 0.0 ! ! A27 A(3,9,20) 100.0213 -DE/DX = 0.0 ! ! A28 A(7,9,10) 126.1477 -DE/DX = 0.0 ! ! A29 A(7,9,20) 106.9992 -DE/DX = 0.0 ! ! A30 A(10,9,20) 120.5091 -DE/DX = 0.0 ! ! A31 A(3,13,14) 110.0831 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.4559 -DE/DX = 0.0 ! ! A33 A(3,13,16) 113.5609 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.439 -DE/DX = 0.0 ! ! A35 A(14,13,16) 109.944 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.0774 -DE/DX = 0.0 ! ! A37 A(2,16,13) 113.5603 -DE/DX = 0.0 ! ! A38 A(2,16,17) 110.0826 -DE/DX = 0.0 ! ! A39 A(2,16,18) 107.4546 -DE/DX = 0.0 ! ! A40 A(13,16,17) 109.9442 -DE/DX = 0.0 ! ! A41 A(13,16,18) 109.0766 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.4421 -DE/DX = 0.0 ! ! A43 A(20,19,22) 107.9643 -DE/DX = 0.0 ! ! A44 A(9,20,19) 109.0175 -DE/DX = 0.0 ! ! A45 A(9,20,21) 134.7619 -DE/DX = 0.0 ! ! A46 A(19,20,21) 116.2184 -DE/DX = 0.0 ! ! A47 A(7,22,19) 109.0178 -DE/DX = 0.0 ! ! A48 A(7,22,23) 134.7607 -DE/DX = 0.0 ! ! A49 A(19,22,23) 116.2193 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -65.8858 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2231 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 33.6782 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 104.398 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 1.0607 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -156.038 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.3263 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.3241 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0017 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -174.7761 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 57.5408 -DE/DX = 0.0 ! ! D13 D(1,2,7,22) -54.0172 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -53.1234 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 179.1935 -DE/DX = 0.0 ! ! D16 D(12,2,7,22) 67.6355 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 64.2868 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.3962 -DE/DX = 0.0 ! ! D19 D(16,2,7,22) -174.9542 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -32.2174 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -155.9724 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 88.5047 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 68.4316 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -55.3234 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -170.8463 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.8618 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 46.1068 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.4161 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 65.879 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -104.4061 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2228 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -1.0623 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -33.6752 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 156.0397 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -57.5124 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 174.8028 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 54.0429 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -179.1665 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 53.1488 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -67.6112 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.4249 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -64.2598 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 174.9803 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 155.9617 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -88.5181 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 32.2063 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 55.313 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 170.8332 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -68.4425 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -46.1144 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.4058 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.8699 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) -0.0156 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 101.5308 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -106.7366 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -101.5546 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0081 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 151.7245 -DE/DX = 0.0 ! ! D59 D(22,7,9,3) 106.7135 -DE/DX = 0.0 ! ! D60 D(22,7,9,10) -151.7401 -DE/DX = 0.0 ! ! D61 D(22,7,9,20) -0.0075 -DE/DX = 0.0 ! ! D62 D(2,7,22,19) 111.6992 -DE/DX = 0.0 ! ! D63 D(2,7,22,23) -68.8758 -DE/DX = 0.0 ! ! D64 D(8,7,22,19) -153.9587 -DE/DX = 0.0 ! ! D65 D(8,7,22,23) 25.4663 -DE/DX = 0.0 ! ! D66 D(9,7,22,19) -0.3106 -DE/DX = 0.0 ! ! D67 D(9,7,22,23) 179.1144 -DE/DX = 0.0 ! ! D68 D(3,9,20,19) -111.6811 -DE/DX = 0.0 ! ! D69 D(3,9,20,21) 68.9003 -DE/DX = 0.0 ! ! D70 D(7,9,20,19) 0.3232 -DE/DX = 0.0 ! ! D71 D(7,9,20,21) -179.0954 -DE/DX = 0.0 ! ! D72 D(10,9,20,19) 153.9718 -DE/DX = 0.0 ! ! D73 D(10,9,20,21) -25.4469 -DE/DX = 0.0 ! ! D74 D(3,13,16,2) 0.0071 -DE/DX = 0.0 ! ! D75 D(3,13,16,17) 123.8374 -DE/DX = 0.0 ! ! D76 D(3,13,16,18) -119.7975 -DE/DX = 0.0 ! ! D77 D(14,13,16,2) -123.8241 -DE/DX = 0.0 ! ! D78 D(14,13,16,17) 0.0062 -DE/DX = 0.0 ! ! D79 D(14,13,16,18) 116.3713 -DE/DX = 0.0 ! ! D80 D(15,13,16,2) 119.8143 -DE/DX = 0.0 ! ! D81 D(15,13,16,17) -116.3554 -DE/DX = 0.0 ! ! D82 D(15,13,16,18) 0.0097 -DE/DX = 0.0 ! ! D83 D(22,19,20,9) -0.5177 -DE/DX = 0.0 ! ! D84 D(22,19,20,21) 179.0222 -DE/DX = 0.0 ! ! D85 D(20,19,22,7) 0.513 -DE/DX = 0.0 ! ! D86 D(20,19,22,23) -179.0318 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-270|Freq|RAM1|ZDO|C10H10O3|MM5713|22-Jan-20 16|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||T itle Card Required||0,1|C,-2.1394254928,1.157408411,-0.0268724269|C,-2 .5455331634,1.8156167552,-1.1854995764|C,-2.5457962097,-0.8989359039,- 1.18443116|C,-2.1395674294,-0.2398887205,-0.0263256013|H,-1.6788203271 ,1.7134533336,0.8038191315|H,-1.6790984352,-0.7953696963,0.8048184491| C,-0.9073064171,1.1619818706,-2.4365060464|H,-1.291689356,1.8065891207 ,-3.2310092808|C,-0.907568798,-0.2464914804,-2.4362223478|H,-1.2923057 642,-0.8912649683,-3.2304129603|H,-2.391217925,-1.985995295,-1.2824949 914|H,-2.3907485547,2.9025686824,-1.2844352649|C,-3.6066607555,-0.3033 807049,-2.0455604468|H,-3.5105349367,-0.6866132094,-3.0961520065|H,-4. 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DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 13:59:24 2016.