Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 744. 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=H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Ber ny_AM1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.46709 -1.33064 0.04791 C -1.31378 1.38653 -0.00144 H -1.24136 2.50521 0.0005 H -1.52294 -2.44944 0.09071 C -1.23126 0.81034 1.41351 H -0.37215 1.14175 2.05078 H -2.1623 1.25882 1.8448 C -1.31964 -0.71469 1.44066 H -0.50332 -1.11941 2.09168 H -2.29537 -1.03704 1.88566 C 1.44572 -1.30015 0.2474 O 2.33843 -1.96867 -0.26492 C 1.48131 1.21707 0.20164 O 2.241 2.07714 -0.23361 O 2.16043 -0.04102 0.15906 C -2.23734 -0.6478 -0.8082 H -2.93755 -1.17678 -1.42039 C -2.15806 0.76621 -0.83488 H -2.74834 1.32404 -1.53151 C 0.38927 -0.70345 -0.68466 H -0.41249 -1.08957 -1.2788 C 0.45989 0.52906 -0.70625 H -0.28571 0.88574 -1.38577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.121 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.53 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3388 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.0919 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.53 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.3387 calculate D2E/DX2 analytically ! ! R8 R(2,22) 2.0924 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.1198 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1198 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5278 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.2273 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.4505 calculate D2E/DX2 analytically ! ! R16 R(11,20) 1.53 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.2273 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4303 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.53 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.07 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.4165 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.07 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2347 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 111.8291 calculate D2E/DX2 analytically ! ! A2 A(4,1,16) 120.3161 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 110.9043 calculate D2E/DX2 analytically ! ! A4 A(8,1,16) 115.6069 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 96.4627 calculate D2E/DX2 analytically ! ! A6 A(16,1,20) 97.6829 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.7606 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 120.2792 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 110.7795 calculate D2E/DX2 analytically ! ! A10 A(5,2,18) 115.8015 calculate D2E/DX2 analytically ! ! A11 A(5,2,22) 96.3996 calculate D2E/DX2 analytically ! ! A12 A(18,2,22) 97.7586 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 117.1432 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 99.2362 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 112.906 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 107.4666 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 109.249 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 110.171 calculate D2E/DX2 analytically ! ! A19 A(1,8,5) 113.0322 calculate D2E/DX2 analytically ! ! A20 A(1,8,9) 116.9979 calculate D2E/DX2 analytically ! ! A21 A(1,8,10) 99.316 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 109.203 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 110.1697 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 107.4643 calculate D2E/DX2 analytically ! ! A25 A(12,11,15) 95.1069 calculate D2E/DX2 analytically ! ! A26 A(12,11,20) 117.4115 calculate D2E/DX2 analytically ! ! A27 A(15,11,20) 87.97 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.1763 calculate D2E/DX2 analytically ! ! A29 A(14,13,22) 121.1926 calculate D2E/DX2 analytically ! ! A30 A(15,13,22) 84.4783 calculate D2E/DX2 analytically ! ! A31 A(11,15,13) 121.8548 calculate D2E/DX2 analytically ! ! A32 A(1,16,17) 119.3537 calculate D2E/DX2 analytically ! ! A33 A(1,16,18) 119.2738 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 121.2891 calculate D2E/DX2 analytically ! ! A35 A(2,18,16) 119.0862 calculate D2E/DX2 analytically ! ! A36 A(2,18,19) 120.7741 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 120.1203 calculate D2E/DX2 analytically ! ! A38 A(1,20,11) 106.4083 calculate D2E/DX2 analytically ! ! A39 A(1,20,21) 54.6426 calculate D2E/DX2 analytically ! ! A40 A(1,20,22) 110.8647 calculate D2E/DX2 analytically ! ! A41 A(11,20,21) 135.6367 calculate D2E/DX2 analytically ! ! A42 A(11,20,22) 111.1281 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 113.1643 calculate D2E/DX2 analytically ! ! A44 A(2,22,13) 100.4715 calculate D2E/DX2 analytically ! ! A45 A(2,22,20) 110.7751 calculate D2E/DX2 analytically ! ! A46 A(2,22,23) 59.1105 calculate D2E/DX2 analytically ! ! A47 A(13,22,20) 118.4691 calculate D2E/DX2 analytically ! ! A48 A(13,22,23) 133.8 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 107.6974 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,5) 179.6073 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,9) 51.4576 calculate D2E/DX2 analytically ! ! D3 D(4,1,8,10) -63.6864 calculate D2E/DX2 analytically ! ! D4 D(16,1,8,5) -37.7412 calculate D2E/DX2 analytically ! ! D5 D(16,1,8,9) -165.8909 calculate D2E/DX2 analytically ! ! D6 D(16,1,8,10) 78.9651 calculate D2E/DX2 analytically ! ! D7 D(20,1,8,5) 64.0 calculate D2E/DX2 analytically ! ! D8 D(20,1,8,9) -64.1498 calculate D2E/DX2 analytically ! ! D9 D(20,1,8,10) -179.2938 calculate D2E/DX2 analytically ! ! D10 D(4,1,16,17) 2.6831 calculate D2E/DX2 analytically ! ! D11 D(4,1,16,18) 179.4059 calculate D2E/DX2 analytically ! ! D12 D(8,1,16,17) -136.5963 calculate D2E/DX2 analytically ! ! D13 D(8,1,16,18) 40.1265 calculate D2E/DX2 analytically ! ! D14 D(20,1,16,17) 122.4158 calculate D2E/DX2 analytically ! ! D15 D(20,1,16,18) -60.8614 calculate D2E/DX2 analytically ! ! D16 D(4,1,20,11) -57.6978 calculate D2E/DX2 analytically ! ! D17 D(4,1,20,21) 77.1219 calculate D2E/DX2 analytically ! ! D18 D(4,1,20,22) -178.6531 calculate D2E/DX2 analytically ! ! D19 D(8,1,20,11) 58.6521 calculate D2E/DX2 analytically ! ! D20 D(8,1,20,21) -166.5283 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,22) -62.3032 calculate D2E/DX2 analytically ! ! D22 D(16,1,20,11) 175.6642 calculate D2E/DX2 analytically ! ! D23 D(16,1,20,21) -49.5161 calculate D2E/DX2 analytically ! ! D24 D(16,1,20,22) 54.7089 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) -51.4534 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 63.7034 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,8) -179.6832 calculate D2E/DX2 analytically ! ! D28 D(18,2,5,6) 165.797 calculate D2E/DX2 analytically ! ! D29 D(18,2,5,7) -79.0463 calculate D2E/DX2 analytically ! ! D30 D(18,2,5,8) 37.5672 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,6) 63.9609 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,7) 179.1176 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,8) -64.269 calculate D2E/DX2 analytically ! ! D34 D(3,2,18,16) -179.4722 calculate D2E/DX2 analytically ! ! D35 D(3,2,18,19) 2.1289 calculate D2E/DX2 analytically ! ! D36 D(5,2,18,16) -40.0871 calculate D2E/DX2 analytically ! ! D37 D(5,2,18,19) 141.5139 calculate D2E/DX2 analytically ! ! D38 D(22,2,18,16) 60.9133 calculate D2E/DX2 analytically ! ! D39 D(22,2,18,19) -117.4856 calculate D2E/DX2 analytically ! ! D40 D(3,2,22,13) 52.6817 calculate D2E/DX2 analytically ! ! D41 D(3,2,22,20) 178.7384 calculate D2E/DX2 analytically ! ! D42 D(3,2,22,23) -82.5235 calculate D2E/DX2 analytically ! ! D43 D(5,2,22,13) -63.5223 calculate D2E/DX2 analytically ! ! D44 D(5,2,22,20) 62.5344 calculate D2E/DX2 analytically ! ! D45 D(5,2,22,23) 161.2725 calculate D2E/DX2 analytically ! ! D46 D(18,2,22,13) 179.2639 calculate D2E/DX2 analytically ! ! D47 D(18,2,22,20) -54.6794 calculate D2E/DX2 analytically ! ! D48 D(18,2,22,23) 44.0587 calculate D2E/DX2 analytically ! ! D49 D(2,5,8,1) 0.1656 calculate D2E/DX2 analytically ! ! D50 D(2,5,8,9) 132.2649 calculate D2E/DX2 analytically ! ! D51 D(2,5,8,10) -109.9282 calculate D2E/DX2 analytically ! ! D52 D(6,5,8,1) -132.0675 calculate D2E/DX2 analytically ! ! D53 D(6,5,8,9) 0.0318 calculate D2E/DX2 analytically ! ! D54 D(6,5,8,10) 117.8387 calculate D2E/DX2 analytically ! ! D55 D(7,5,8,1) 110.0943 calculate D2E/DX2 analytically ! ! D56 D(7,5,8,9) -117.8064 calculate D2E/DX2 analytically ! ! D57 D(7,5,8,10) 0.0006 calculate D2E/DX2 analytically ! ! D58 D(12,11,15,13) 159.0168 calculate D2E/DX2 analytically ! ! D59 D(20,11,15,13) 41.6726 calculate D2E/DX2 analytically ! ! D60 D(12,11,20,1) 125.8126 calculate D2E/DX2 analytically ! ! D61 D(12,11,20,21) 69.9836 calculate D2E/DX2 analytically ! ! D62 D(12,11,20,22) -113.4012 calculate D2E/DX2 analytically ! ! D63 D(15,11,20,1) -139.4865 calculate D2E/DX2 analytically ! ! D64 D(15,11,20,21) 164.6845 calculate D2E/DX2 analytically ! ! D65 D(15,11,20,22) -18.7003 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,11) -162.6454 calculate D2E/DX2 analytically ! ! D67 D(22,13,15,11) -41.5865 calculate D2E/DX2 analytically ! ! D68 D(14,13,22,2) -108.2086 calculate D2E/DX2 analytically ! ! D69 D(14,13,22,20) 131.0909 calculate D2E/DX2 analytically ! ! D70 D(14,13,22,23) -51.3085 calculate D2E/DX2 analytically ! ! D71 D(15,13,22,2) 143.8628 calculate D2E/DX2 analytically ! ! D72 D(15,13,22,20) 23.1623 calculate D2E/DX2 analytically ! ! D73 D(15,13,22,23) -159.2371 calculate D2E/DX2 analytically ! ! D74 D(1,16,18,2) -0.031 calculate D2E/DX2 analytically ! ! D75 D(1,16,18,19) 178.3787 calculate D2E/DX2 analytically ! ! D76 D(17,16,18,2) 176.6264 calculate D2E/DX2 analytically ! ! D77 D(17,16,18,19) -4.964 calculate D2E/DX2 analytically ! ! D78 D(1,20,22,2) -0.0739 calculate D2E/DX2 analytically ! ! D79 D(1,20,22,13) 115.1933 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,23) -62.9891 calculate D2E/DX2 analytically ! ! D81 D(11,20,22,2) -118.1979 calculate D2E/DX2 analytically ! ! D82 D(11,20,22,13) -2.9307 calculate D2E/DX2 analytically ! ! D83 D(11,20,22,23) 178.8869 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,2) 59.2285 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,13) 174.4957 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) -3.6866 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467086 -1.330642 0.047907 2 6 0 -1.313784 1.386532 -0.001440 3 1 0 -1.241362 2.505207 0.000495 4 1 0 -1.522937 -2.449442 0.090706 5 6 0 -1.231256 0.810337 1.413512 6 1 0 -0.372150 1.141748 2.050784 7 1 0 -2.162302 1.258820 1.844796 8 6 0 -1.319638 -0.714686 1.440659 9 1 0 -0.503319 -1.119411 2.091679 10 1 0 -2.295373 -1.037041 1.885661 11 6 0 1.445724 -1.300152 0.247401 12 8 0 2.338429 -1.968668 -0.264918 13 6 0 1.481307 1.217066 0.201642 14 8 0 2.240998 2.077145 -0.233606 15 8 0 2.160427 -0.041022 0.159057 16 6 0 -2.237337 -0.647802 -0.808196 17 1 0 -2.937549 -1.176780 -1.420393 18 6 0 -2.158063 0.766205 -0.834878 19 1 0 -2.748341 1.324037 -1.531510 20 6 0 0.389266 -0.703451 -0.684663 21 1 0 -0.412492 -1.089572 -1.278797 22 6 0 0.459893 0.529061 -0.706248 23 1 0 -0.285713 0.885740 -1.385770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721942 0.000000 3 H 3.842777 1.121018 0.000000 4 H 1.121010 3.842776 4.963463 0.000000 5 C 2.550349 1.530000 2.206650 3.530021 0.000000 6 H 3.364983 2.271170 2.611174 4.250042 1.119826 7 H 3.227607 2.035898 2.408954 4.151726 1.119817 8 C 1.530000 2.548489 3.528159 2.207506 1.527823 9 H 2.269465 3.364186 4.249189 2.610076 2.171112 10 H 2.037056 3.224650 4.148771 2.411099 2.183592 11 C 2.919792 3.859414 4.664992 3.187219 3.602804 12 O 3.871289 4.966432 5.735930 3.907398 4.825209 13 C 3.899676 2.807578 3.018724 4.741420 2.998676 14 O 5.044021 3.628680 3.516372 5.895962 4.046523 15 O 3.851535 3.759496 4.252128 4.401400 3.715102 16 C 1.338832 2.375357 3.404029 2.136422 2.841541 17 H 2.083709 3.349718 4.295696 2.429859 3.858898 18 C 2.377715 1.338743 2.135958 3.405947 2.432319 19 H 3.344173 2.098326 2.452180 4.286297 3.352400 20 C 2.091906 2.781223 3.663860 2.702998 3.052865 21 H 1.711849 2.928320 3.904618 2.226628 3.395372 22 C 2.782174 2.092353 2.701649 3.665819 2.726258 23 H 2.891958 1.795576 2.336165 3.851511 2.955625 6 7 8 9 10 6 H 0.000000 7 H 1.805762 0.000000 8 C 2.171711 2.183605 0.000000 9 H 2.265329 2.910181 1.119825 0.000000 10 H 2.910871 2.300077 1.119820 1.805737 0.000000 11 C 3.538323 4.702962 3.068202 2.689386 4.092545 12 O 4.731216 5.926563 4.226455 3.788182 5.192787 13 C 2.619218 3.997197 3.621066 3.601403 4.709589 14 O 3.594711 4.937455 4.824480 4.812089 5.896448 15 O 3.375134 4.818433 3.769241 3.463162 4.881328 16 C 3.854242 3.267906 2.429814 3.411527 2.722451 17 H 4.899583 4.146640 3.319155 4.273573 3.370743 18 C 3.414317 2.724581 2.841489 3.854668 3.266784 19 H 4.302596 3.427410 3.877031 4.913050 4.178148 20 C 3.386323 4.093796 2.727173 2.945812 3.731639 21 H 4.008307 4.281777 2.891175 3.371832 3.682634 22 C 2.944300 3.730453 3.053333 3.387275 4.094161 23 H 3.447161 3.754642 3.408675 4.020030 4.293958 11 12 13 14 15 11 C 0.000000 12 O 1.227317 0.000000 13 C 2.517885 3.331852 0.000000 14 O 3.502851 4.047107 1.227317 0.000000 15 O 1.450522 1.981731 1.430316 2.155762 0.000000 16 C 3.886488 4.793482 4.280867 5.273611 4.543577 17 H 4.691465 5.458768 5.280889 6.230076 5.456553 18 C 4.292836 5.293659 3.810861 4.629452 4.504318 19 H 5.257478 6.190427 4.572218 5.210108 5.368185 20 C 1.530000 2.361397 2.380436 3.371065 2.070673 21 H 2.413834 3.060772 3.331479 4.261634 3.128385 22 C 2.286335 3.156314 1.530000 2.406717 1.991372 23 H 3.231601 4.036096 2.398336 3.021787 3.037924 16 17 18 19 20 16 C 0.000000 17 H 1.070000 0.000000 18 C 1.416479 2.173849 0.000000 19 H 2.161586 2.510425 1.070000 0.000000 20 C 2.630095 3.439918 2.944713 3.830461 0.000000 21 H 1.935635 2.530527 2.586115 3.368317 1.070000 22 C 2.944563 3.868141 2.631820 3.406730 1.234723 23 H 2.548368 3.359676 1.955368 2.505570 1.863512 21 22 23 21 H 0.000000 22 C 1.925835 0.000000 23 H 1.982264 1.070000 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 -1.493740 -1.354477 -0.022461 2 6 0 -1.365480 1.364124 -0.064036 3 1 0 -1.304156 2.483450 -0.058588 4 1 0 -1.540074 -2.473821 0.017379 5 6 0 -1.327063 0.787051 1.352442 6 1 0 -0.494172 1.126077 2.019799 7 1 0 -2.277044 1.225884 1.751128 8 6 0 -1.401369 -0.738795 1.375145 9 1 0 -0.604492 -1.136305 2.054101 10 1 0 -2.388924 -1.071216 1.785302 11 6 0 1.409823 -1.295742 0.279302 12 8 0 2.326496 -1.954874 -0.201908 13 6 0 1.422279 1.221757 0.237002 14 8 0 2.188313 2.089752 -0.170534 15 8 0 2.114794 -0.029576 0.217220 16 6 0 -2.240104 -0.678167 -0.904514 17 1 0 -2.913149 -1.213227 -1.541398 18 6 0 -2.173826 0.736579 -0.927168 19 1 0 -2.744713 1.289454 -1.643630 20 6 0 0.380957 -0.708274 -0.688797 21 1 0 -0.395603 -1.101498 -1.311075 22 6 0 0.440196 0.524895 -0.706818 23 1 0 -0.284541 0.875087 -1.411815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3475609 0.7996063 0.6316912 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3880551759 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) = 0.326217298848 A.U. after 18 cycles NFock= 17 Conv=0.71D-08 -V/T= 1.0069 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.25D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.85D-03 Max=2.74D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.18D-04 Max=6.29D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.78D-04 Max=1.59D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.76D-05 Max=3.92D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.71D-06 Max=7.51D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.89D-06 Max=1.62D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.26D-07 Max=4.80D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 47 RMS=1.30D-07 Max=1.11D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 14 RMS=2.33D-08 Max=1.87D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.25D-09 Max=4.85D-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 -- -1.60208 -1.49308 -1.44634 -1.34600 -1.23484 Alpha occ. eigenvalues -- -1.21254 -1.18725 -0.96732 -0.89857 -0.87122 Alpha occ. eigenvalues -- -0.82895 -0.78712 -0.68963 -0.67325 -0.64949 Alpha occ. eigenvalues -- -0.64032 -0.63392 -0.60244 -0.57816 -0.55892 Alpha occ. eigenvalues -- -0.54815 -0.54127 -0.53050 -0.52495 -0.51978 Alpha occ. eigenvalues -- -0.47126 -0.46407 -0.45934 -0.45226 -0.43565 Alpha occ. eigenvalues -- -0.42691 -0.40405 -0.37803 -0.33525 Alpha virt. eigenvalues -- -0.05417 -0.03591 -0.01726 0.00769 0.06129 Alpha virt. eigenvalues -- 0.08586 0.10155 0.10827 0.11030 0.11785 Alpha virt. eigenvalues -- 0.12205 0.12638 0.12850 0.13387 0.13841 Alpha virt. eigenvalues -- 0.14815 0.14828 0.15010 0.15551 0.15602 Alpha virt. eigenvalues -- 0.15751 0.16960 0.17489 0.17976 0.18896 Alpha virt. eigenvalues -- 0.19096 0.22175 0.23934 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.132659 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132062 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858337 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861175 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142572 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897318 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.905784 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.141005 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.898126 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.905835 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.702582 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.182563 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.679761 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.207298 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.369104 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.198123 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.858067 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.183591 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859015 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.147149 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.777790 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.159503 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.800581 Mulliken charges: 1 1 C -0.132659 2 C -0.132062 3 H 0.141663 4 H 0.138825 5 C -0.142572 6 H 0.102682 7 H 0.094216 8 C -0.141005 9 H 0.101874 10 H 0.094165 11 C 0.297418 12 O -0.182563 13 C 0.320239 14 O -0.207298 15 O -0.369104 16 C -0.198123 17 H 0.141933 18 C -0.183591 19 H 0.140985 20 C -0.147149 21 H 0.222210 22 C -0.159503 23 H 0.199419 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006166 2 C 0.009601 5 C 0.054326 8 C 0.055034 11 C 0.297418 12 O -0.182563 13 C 0.320239 14 O -0.207298 15 O -0.369104 16 C -0.056190 18 C -0.042607 20 C 0.075061 22 C 0.039916 APT charges: 1 1 C -0.132659 2 C -0.132062 3 H 0.141663 4 H 0.138825 5 C -0.142572 6 H 0.102682 7 H 0.094216 8 C -0.141005 9 H 0.101874 10 H 0.094165 11 C 0.297418 12 O -0.182563 13 C 0.320239 14 O -0.207298 15 O -0.369104 16 C -0.198123 17 H 0.141933 18 C -0.183591 19 H 0.140985 20 C -0.147149 21 H 0.222210 22 C -0.159503 23 H 0.199419 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.006166 2 C 0.009601 5 C 0.054326 8 C 0.055034 11 C 0.297418 12 O -0.182563 13 C 0.320239 14 O -0.207298 15 O -0.369104 16 C -0.056190 18 C -0.042607 20 C 0.075061 22 C 0.039916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.5397 Y= -0.4774 Z= 0.9828 Tot= 6.6304 N-N= 4.713880551759D+02 E-N=-8.442442104930D+02 KE=-4.709364345426D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 85.440 0.189 109.538 9.772 -1.487 53.184 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 -0.033714811 -0.040772349 0.097327993 2 6 -0.027329922 0.047931983 0.092904581 3 1 0.009657414 -0.010279259 -0.005107111 4 1 0.009857517 0.008545696 -0.004697137 5 6 0.000253633 -0.003870251 -0.016463592 6 1 0.001372642 0.003388264 -0.009156348 7 1 -0.002818646 -0.001122986 0.010662591 8 6 0.002623880 0.002858369 -0.016005911 9 1 0.000923323 -0.003757428 -0.008874047 10 1 -0.002685521 0.001707543 0.010182768 11 6 0.035141210 0.073249077 -0.121828741 12 8 0.007789743 -0.106100202 0.028664148 13 6 0.030265635 -0.085376718 -0.125177928 14 8 -0.005424388 0.035214774 0.041482919 15 8 0.095585165 0.061021351 0.145480308 16 6 -0.045357179 0.024778332 -0.014731737 17 1 -0.010083310 -0.007552727 -0.023662178 18 6 -0.041642587 -0.021389509 -0.017328466 19 1 -0.009274944 0.009125701 -0.021368087 20 6 -0.023742928 -0.221686658 0.037180047 21 1 0.021463474 -0.050410663 -0.041056111 22 6 -0.033742514 0.237294310 0.007510012 23 1 0.020883114 0.047203352 -0.045937974 ------------------------------------------------------------------- Cartesian Forces: Max 0.237294310 RMS 0.059539647 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.201652659 RMS 0.031465624 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 --- -0.02118 -0.00482 -0.00274 0.00092 0.00311 Eigenvalues --- 0.01165 0.01366 0.01625 0.01666 0.01888 Eigenvalues --- 0.02078 0.02159 0.02960 0.03078 0.03198 Eigenvalues --- 0.03253 0.03485 0.03867 0.04159 0.04210 Eigenvalues --- 0.04619 0.04831 0.05236 0.05573 0.06210 Eigenvalues --- 0.07009 0.07424 0.07636 0.08906 0.09493 Eigenvalues --- 0.09987 0.10198 0.11244 0.11724 0.12478 Eigenvalues --- 0.13319 0.14720 0.15609 0.18353 0.20925 Eigenvalues --- 0.29351 0.30263 0.31956 0.32114 0.32119 Eigenvalues --- 0.32667 0.33483 0.33552 0.36168 0.37305 Eigenvalues --- 0.38599 0.38729 0.39238 0.41155 0.41349 Eigenvalues --- 0.43204 0.49034 0.53639 0.67395 0.76226 Eigenvalues --- 0.95284 1.17321 1.32128 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D80 A39 1 -0.40734 -0.39843 0.25871 -0.24453 0.22419 A46 D64 D61 D73 D70 1 0.21754 -0.18621 -0.18056 0.16387 0.16272 RFO step: Lambda0=3.349036611D-03 Lambda=-2.37827569D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.459 Iteration 1 RMS(Cart)= 0.06980486 RMS(Int)= 0.00582111 Iteration 2 RMS(Cart)= 0.00643734 RMS(Int)= 0.00180858 Iteration 3 RMS(Cart)= 0.00004185 RMS(Int)= 0.00180813 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00180813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11840 -0.00920 0.00000 -0.00884 -0.00884 2.10956 R2 2.89128 -0.01334 0.00000 -0.01643 -0.01634 2.87494 R3 2.53003 0.08678 0.00000 0.03716 0.03602 2.56605 R4 3.95313 0.07211 0.00000 0.00476 0.00476 3.95789 R5 2.11842 -0.00964 0.00000 -0.00895 -0.00895 2.10947 R6 2.89128 -0.01171 0.00000 -0.01585 -0.01573 2.87555 R7 2.52986 0.08128 0.00000 0.03503 0.03411 2.56397 R8 3.95397 0.06505 0.00000 0.01698 0.01827 3.97224 R9 2.11617 -0.00315 0.00000 -0.00026 -0.00026 2.11591 R10 2.11615 0.00600 0.00000 0.00504 0.00504 2.12118 R11 2.88717 0.00154 0.00000 -0.01231 -0.01204 2.87512 R12 2.11616 -0.00313 0.00000 -0.00032 -0.00032 2.11584 R13 2.11615 0.00589 0.00000 0.00497 0.00497 2.12112 R14 2.31929 0.05149 0.00000 0.00433 0.00433 2.32362 R15 2.74109 0.08278 0.00000 0.00251 -0.00014 2.74095 R16 2.89128 0.03478 0.00000 -0.01187 -0.01144 2.87984 R17 2.31929 0.00661 0.00000 -0.00177 -0.00177 2.31753 R18 2.70291 0.03112 0.00000 0.00020 -0.00151 2.70139 R19 2.89128 0.01365 0.00000 -0.01714 -0.01561 2.87567 R20 2.02201 0.02387 0.00000 0.01456 0.01456 2.03657 R21 2.67676 0.04199 0.00000 -0.00002 -0.00218 2.67458 R22 2.02201 0.02379 0.00000 0.01477 0.01477 2.03677 R23 2.02201 0.02491 0.00000 0.01858 0.01858 2.04059 R24 2.33329 0.20165 0.00000 0.08569 0.09015 2.42343 R25 2.02201 0.03036 0.00000 0.01948 0.01948 2.04149 A1 1.95179 0.00268 0.00000 -0.00634 -0.00564 1.94615 A2 2.09991 0.00915 0.00000 0.00671 0.00574 2.10565 A3 1.93565 -0.01816 0.00000 -0.02670 -0.02682 1.90882 A4 2.01772 -0.01134 0.00000 -0.00501 -0.00478 2.01294 A5 1.68359 0.00080 0.00000 0.03403 0.03334 1.71693 A6 1.70489 0.01480 0.00000 0.00180 0.00270 1.70759 A7 1.95059 0.00209 0.00000 -0.00639 -0.00551 1.94508 A8 2.09927 0.00986 0.00000 0.00784 0.00673 2.10600 A9 1.93347 -0.01770 0.00000 -0.03022 -0.03100 1.90246 A10 2.02112 -0.01103 0.00000 -0.00464 -0.00464 2.01647 A11 1.68249 0.00031 0.00000 0.04459 0.04462 1.72711 A12 1.70621 0.01410 0.00000 -0.00633 -0.00521 1.70100 A13 2.04454 -0.01685 0.00000 -0.01667 -0.01655 2.02799 A14 1.73200 0.00320 0.00000 0.01478 0.01502 1.74702 A15 1.97058 0.02096 0.00000 0.00295 0.00237 1.97295 A16 1.87565 0.00224 0.00000 -0.00170 -0.00172 1.87393 A17 1.90676 0.00013 0.00000 0.00544 0.00601 1.91277 A18 1.92285 -0.01098 0.00000 -0.00432 -0.00472 1.91813 A19 1.97278 0.01916 0.00000 0.00172 0.00108 1.97386 A20 2.04200 -0.01658 0.00000 -0.01734 -0.01705 2.02495 A21 1.73339 0.00390 0.00000 0.01493 0.01505 1.74844 A22 1.90595 0.00155 0.00000 0.00659 0.00698 1.91293 A23 1.92282 -0.01139 0.00000 -0.00454 -0.00471 1.91811 A24 1.87561 0.00199 0.00000 -0.00088 -0.00089 1.87471 A25 1.65993 0.03819 0.00000 0.04414 0.03785 1.69778 A26 2.04922 0.08711 0.00000 0.07926 0.07638 2.12559 A27 1.53537 0.07037 0.00000 0.07262 0.07291 1.60828 A28 1.88803 -0.00828 0.00000 0.00931 0.00115 1.88918 A29 2.11521 0.06180 0.00000 0.07040 0.06781 2.18302 A30 1.47443 0.09059 0.00000 0.08350 0.08517 1.55959 A31 2.12677 -0.04508 0.00000 -0.05504 -0.05308 2.07369 A32 2.08312 0.00913 0.00000 0.00783 0.00775 2.09086 A33 2.08172 -0.00577 0.00000 -0.01085 -0.01074 2.07098 A34 2.11689 -0.00363 0.00000 0.00344 0.00338 2.12028 A35 2.07845 -0.00572 0.00000 -0.01072 -0.01039 2.06806 A36 2.10790 0.00605 0.00000 0.00423 0.00405 2.11196 A37 2.09650 -0.00016 0.00000 0.00640 0.00623 2.10272 A38 1.85717 0.02112 0.00000 -0.09970 -0.10394 1.75324 A39 0.95369 0.01116 0.00000 0.08966 0.09126 1.04496 A40 1.93495 -0.02462 0.00000 -0.00677 -0.00641 1.92854 A41 2.36731 0.01177 0.00000 0.01059 0.01063 2.37794 A42 1.93955 -0.02448 0.00000 -0.01262 -0.01308 1.92647 A43 1.97509 0.01286 0.00000 -0.00019 -0.00072 1.97437 A44 1.75356 0.02854 0.00000 -0.09984 -0.10664 1.64692 A45 1.93339 -0.01647 0.00000 -0.02186 -0.02437 1.90902 A46 1.03167 0.00856 0.00000 0.09263 0.09491 1.12658 A47 2.06768 -0.04488 0.00000 -0.04308 -0.04565 2.02203 A48 2.33525 0.02076 0.00000 0.02146 0.02025 2.35550 A49 1.87967 0.02437 0.00000 0.01878 0.01909 1.89877 D1 3.13474 -0.00202 0.00000 -0.01850 -0.01810 3.11664 D2 0.89810 -0.00749 0.00000 -0.01352 -0.01343 0.88467 D3 -1.11154 -0.00541 0.00000 -0.01473 -0.01464 -1.12618 D4 -0.65871 0.00245 0.00000 -0.02188 -0.02184 -0.68055 D5 -2.89534 -0.00303 0.00000 -0.01690 -0.01717 -2.91252 D6 1.37820 -0.00094 0.00000 -0.01811 -0.01838 1.35982 D7 1.11701 0.01713 0.00000 -0.00347 -0.00271 1.11430 D8 -1.11962 0.01165 0.00000 0.00152 0.00196 -1.11767 D9 -3.12927 0.01374 0.00000 0.00031 0.00075 -3.12852 D10 0.04683 -0.00477 0.00000 0.00206 0.00228 0.04911 D11 3.13122 -0.01018 0.00000 0.01028 0.01064 -3.14133 D12 -2.38406 -0.00613 0.00000 0.01144 0.01141 -2.37265 D13 0.70034 -0.01154 0.00000 0.01965 0.01976 0.72010 D14 2.13656 -0.01202 0.00000 -0.02687 -0.02662 2.10994 D15 -1.06223 -0.01744 0.00000 -0.01866 -0.01827 -1.08050 D16 -1.00702 -0.01488 0.00000 -0.08733 -0.08400 -1.09101 D17 1.34603 -0.01824 0.00000 -0.02943 -0.02995 1.31608 D18 -3.11808 0.01579 0.00000 -0.00623 -0.00713 -3.12522 D19 1.02367 -0.01724 0.00000 -0.08643 -0.08326 0.94041 D20 -2.90647 -0.02059 0.00000 -0.02852 -0.02922 -2.93568 D21 -1.08740 0.01343 0.00000 -0.00532 -0.00640 -1.09379 D22 3.06592 -0.02583 0.00000 -0.08410 -0.08028 2.98563 D23 -0.86422 -0.02919 0.00000 -0.02619 -0.02624 -0.89046 D24 0.95485 0.00484 0.00000 -0.00300 -0.00342 0.95143 D25 -0.89803 0.00835 0.00000 0.01585 0.01564 -0.88239 D26 1.11183 0.00601 0.00000 0.01631 0.01610 1.12793 D27 -3.13606 0.00336 0.00000 0.02067 0.02001 -3.11606 D28 2.89370 0.00304 0.00000 0.01694 0.01741 2.91111 D29 -1.37962 0.00071 0.00000 0.01740 0.01787 -1.36175 D30 0.65567 -0.00194 0.00000 0.02175 0.02178 0.67745 D31 1.11633 -0.01069 0.00000 0.00203 0.00119 1.11751 D32 3.12619 -0.01303 0.00000 0.00249 0.00165 3.12784 D33 -1.12170 -0.01568 0.00000 0.00685 0.00556 -1.11615 D34 -3.13238 0.01122 0.00000 -0.00883 -0.00909 -3.14147 D35 0.03716 0.00396 0.00000 -0.00495 -0.00511 0.03205 D36 -0.69965 0.01298 0.00000 -0.01617 -0.01641 -0.71606 D37 2.46988 0.00572 0.00000 -0.01229 -0.01242 2.45746 D38 1.06314 0.01808 0.00000 0.03007 0.03043 1.09356 D39 -2.05051 0.01082 0.00000 0.03394 0.03441 -2.01610 D40 0.91947 0.02254 0.00000 0.08751 0.08362 1.00309 D41 3.11957 -0.02162 0.00000 -0.03477 -0.03311 3.08646 D42 -1.44031 0.01916 0.00000 0.02678 0.02674 -1.41357 D43 -1.10867 0.02558 0.00000 0.08273 0.07898 -1.02970 D44 1.09143 -0.01858 0.00000 -0.03954 -0.03775 1.05368 D45 2.81474 0.02221 0.00000 0.02201 0.02210 2.83683 D46 3.12875 0.03409 0.00000 0.07934 0.07510 -3.07934 D47 -0.95434 -0.01007 0.00000 -0.04293 -0.04162 -0.99596 D48 0.76897 0.03071 0.00000 0.01862 0.01823 0.78719 D49 0.00289 0.00009 0.00000 -0.00033 -0.00043 0.00246 D50 2.30846 -0.00509 0.00000 -0.01698 -0.01686 2.29160 D51 -1.91861 -0.00844 0.00000 -0.01677 -0.01655 -1.93516 D52 -2.30501 0.00533 0.00000 0.01535 0.01508 -2.28993 D53 0.00055 0.00015 0.00000 -0.00130 -0.00135 -0.00080 D54 2.05667 -0.00319 0.00000 -0.00108 -0.00105 2.05563 D55 1.92151 0.00899 0.00000 0.01670 0.01636 1.93787 D56 -2.05611 0.00380 0.00000 0.00005 -0.00007 -2.05618 D57 0.00001 0.00046 0.00000 0.00026 0.00024 0.00024 D58 2.77537 0.01891 0.00000 0.00344 0.00554 2.78091 D59 0.72732 -0.07458 0.00000 -0.08240 -0.08315 0.64417 D60 2.19584 -0.02604 0.00000 0.01915 0.01388 2.20972 D61 1.22144 -0.06033 0.00000 -0.00575 -0.00571 1.21574 D62 -1.97922 -0.05679 0.00000 -0.05865 -0.05849 -2.03772 D63 -2.43450 0.05401 0.00000 0.10701 0.10503 -2.32947 D64 2.87429 0.01972 0.00000 0.08211 0.08545 2.95974 D65 -0.32638 0.02327 0.00000 0.02922 0.03266 -0.29372 D66 -2.83870 -0.02679 0.00000 -0.03428 -0.03507 -2.87377 D67 -0.72582 0.06721 0.00000 0.06799 0.06816 -0.65766 D68 -1.88860 0.00768 0.00000 -0.06373 -0.05669 -1.94529 D69 2.28797 0.03137 0.00000 0.06082 0.06025 2.34822 D70 -0.89550 0.04087 0.00000 -0.04097 -0.04106 -0.93656 D71 2.51088 -0.04324 0.00000 -0.13181 -0.12781 2.38307 D72 0.40426 -0.01955 0.00000 -0.00727 -0.01087 0.39339 D73 -2.77921 -0.01006 0.00000 -0.10905 -0.11218 -2.89139 D74 -0.00054 -0.00062 0.00000 -0.00234 -0.00218 -0.00272 D75 3.11330 0.00669 0.00000 -0.00622 -0.00618 3.10712 D76 3.08271 -0.00571 0.00000 0.00618 0.00645 3.08917 D77 -0.08664 0.00160 0.00000 0.00230 0.00246 -0.08418 D78 -0.00129 0.00207 0.00000 0.02573 0.02513 0.02384 D79 2.01050 -0.00332 0.00000 -0.15247 -0.15282 1.85768 D80 -1.09937 -0.01089 0.00000 -0.07585 -0.07769 -1.17706 D81 -2.06294 0.00716 0.00000 0.16255 0.16322 -1.89972 D82 -0.05115 0.00177 0.00000 -0.01565 -0.01473 -0.06588 D83 3.12217 -0.00581 0.00000 0.06097 0.06040 -3.10062 D84 1.03373 0.01014 0.00000 0.12284 0.12410 1.15783 D85 3.04552 0.00476 0.00000 -0.05536 -0.05386 2.99167 D86 -0.06434 -0.00282 0.00000 0.02127 0.02128 -0.04306 Item Value Threshold Converged? Maximum Force 0.201653 0.000450 NO RMS Force 0.031466 0.000300 NO Maximum Displacement 0.385640 0.001800 NO RMS Displacement 0.072224 0.001200 NO Predicted change in Energy=-9.654473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443796 -1.326881 0.046166 2 6 0 -1.291660 1.382208 -0.001464 3 1 0 -1.198162 2.494532 0.007278 4 1 0 -1.478966 -2.441649 0.093633 5 6 0 -1.182523 0.803696 1.401714 6 1 0 -0.303215 1.139882 2.007931 7 1 0 -2.101356 1.247399 1.869517 8 6 0 -1.269785 -0.715020 1.428143 9 1 0 -0.433145 -1.128650 2.046667 10 1 0 -2.232536 -1.034076 1.908977 11 6 0 1.352966 -1.272517 0.252012 12 8 0 2.290174 -2.004431 -0.060846 13 6 0 1.383474 1.205360 0.180355 14 8 0 2.190054 2.093993 -0.072175 15 8 0 2.097159 -0.028190 0.292266 16 6 0 -2.264407 -0.643598 -0.792641 17 1 0 -2.988478 -1.177427 -1.386105 18 6 0 -2.184239 0.769210 -0.819035 19 1 0 -2.799202 1.339087 -1.496342 20 6 0 0.381269 -0.724358 -0.786129 21 1 0 -0.395266 -1.129085 -1.417975 22 6 0 0.452800 0.555215 -0.832982 23 1 0 -0.273818 0.918527 -1.545089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713776 0.000000 3 H 3.829497 1.116281 0.000000 4 H 1.116332 3.829623 4.944916 0.000000 5 C 2.538726 1.521675 2.191717 3.511583 0.000000 6 H 3.351770 2.252424 2.576552 4.227800 1.119689 7 H 3.222408 2.043122 2.416409 4.141281 1.122482 8 C 1.521353 2.538231 3.510728 2.192242 1.521450 9 H 2.250048 3.352058 4.227506 2.575277 2.170597 10 H 2.043994 3.220786 4.139742 2.417562 2.176523 11 C 2.804853 3.755777 4.556183 3.067864 3.472920 12 O 3.796453 4.929745 5.693312 3.797557 4.699392 13 C 3.797856 2.687132 2.890806 4.636999 2.870086 14 O 4.992119 3.554430 3.412734 5.836202 3.900191 15 O 3.779619 3.682335 4.159865 4.318901 3.560789 16 C 1.357894 2.382454 3.409488 2.152995 2.842591 17 H 2.111820 3.368702 4.316252 2.463029 3.867590 18 C 2.385462 1.356793 2.152180 3.411743 2.436463 19 H 3.365092 2.123488 2.481784 4.308714 3.361402 20 C 2.094424 2.802144 3.672240 2.680214 3.093065 21 H 1.811697 3.019373 3.975750 2.276442 3.507999 22 C 2.812875 2.102019 2.681914 3.683956 2.780268 23 H 2.990452 1.906248 2.397508 3.927923 3.085867 6 7 8 9 10 6 H 0.000000 7 H 1.806662 0.000000 8 C 2.170500 2.176558 0.000000 9 H 2.272579 2.908594 1.119656 0.000000 10 H 2.908293 2.285584 1.122448 1.807129 0.000000 11 C 3.412602 4.571502 2.927953 2.536075 3.957046 12 O 4.570800 5.795363 4.068536 3.553178 5.027595 13 C 2.487818 3.872864 3.504942 3.497260 4.591159 14 O 3.384311 4.785717 4.702339 4.664343 5.767936 15 O 3.173278 4.662871 3.619152 3.269766 4.729886 16 C 3.856200 3.269486 2.434390 3.413279 2.729877 17 H 4.909179 4.155219 3.329823 4.279724 3.383721 18 C 3.415756 2.732004 2.844112 3.857519 3.270509 19 H 4.306920 3.438663 3.887298 4.923502 4.189178 20 C 3.427926 4.135663 2.762077 2.975140 3.767161 21 H 4.110172 4.400684 3.006097 3.464849 3.801736 22 C 2.997362 3.782371 3.113436 3.451475 4.153940 23 H 3.560030 3.886848 3.535610 4.137274 4.424908 11 12 13 14 15 11 C 0.000000 12 O 1.229609 0.000000 13 C 2.479101 3.344106 0.000000 14 O 3.484136 4.099662 1.226381 0.000000 15 O 1.450446 2.016798 1.429516 2.155251 0.000000 16 C 3.817359 4.809533 4.203856 5.277850 4.536409 17 H 4.641186 5.504945 5.219716 6.264647 5.477351 18 C 4.222275 5.318675 3.730628 4.631122 4.494575 19 H 5.207467 6.256318 4.508212 5.243168 5.389148 20 C 1.523946 2.410092 2.379563 3.424111 2.142863 21 H 2.421930 3.133627 3.341887 4.345491 3.216998 22 C 2.308271 3.244060 1.521741 2.442277 2.076165 23 H 3.267518 4.161817 2.409574 3.101912 3.145421 16 17 18 19 20 16 C 0.000000 17 H 1.077707 0.000000 18 C 1.415327 2.181230 0.000000 19 H 2.170770 2.526029 1.077814 0.000000 20 C 2.646917 3.452599 2.968781 3.857150 0.000000 21 H 2.029884 2.593858 2.676317 3.446291 1.079834 22 C 2.970185 3.892350 2.645745 3.410281 1.282427 23 H 2.639860 3.433319 2.049185 2.560627 1.924638 21 22 23 21 H 0.000000 22 C 1.974411 0.000000 23 H 2.055146 1.080308 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 -1.449750 -1.353496 0.004178 2 6 0 -1.329111 1.357509 -0.017673 3 1 0 -1.248313 2.470698 0.001397 4 1 0 -1.471731 -2.469010 0.040811 5 6 0 -1.201719 0.766464 1.378726 6 1 0 -0.321334 1.106784 1.981061 7 1 0 -2.121675 1.194876 1.858424 8 6 0 -1.271327 -0.753346 1.390720 9 1 0 -0.424899 -1.163369 1.998231 10 1 0 -2.226336 -1.088241 1.876200 11 6 0 1.347814 -1.268850 0.187696 12 8 0 2.290735 -1.986759 -0.140095 13 6 0 1.349291 1.209801 0.140507 14 8 0 2.143502 2.110147 -0.109731 15 8 0 2.077987 -0.016464 0.234275 16 6 0 -2.285070 -0.671489 -0.821040 17 1 0 -3.007860 -1.207762 -1.413862 18 6 0 -2.221340 0.742342 -0.833997 19 1 0 -2.848392 1.311738 -1.500539 20 6 0 0.361322 -0.721729 -0.836953 21 1 0 -0.415727 -1.129142 -1.466437 22 6 0 0.417775 0.558985 -0.871625 23 1 0 -0.318839 0.920893 -1.574112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3297342 0.8220467 0.6455144 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.7474889575 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999914 -0.003016 -0.012705 -0.000883 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.229912936989 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 1.0049 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 -0.033294255 -0.025939973 0.074724236 2 6 -0.028037178 0.033161114 0.072292791 3 1 0.008293599 -0.007904438 -0.006874229 4 1 0.008514529 0.006451702 -0.006513087 5 6 -0.000380026 -0.001039117 -0.012782716 6 1 0.001343547 0.003040277 -0.007259772 7 1 -0.001291720 -0.001064616 0.009495161 8 6 0.001445993 0.000473523 -0.012500170 9 1 0.000990678 -0.003289483 -0.007076973 10 1 -0.001188597 0.001426244 0.009141033 11 6 0.059587079 0.066931610 -0.119885614 12 8 -0.010510268 -0.081607458 0.032695050 13 6 0.053095583 -0.077665657 -0.115745873 14 8 -0.015665683 0.031741893 0.035642487 15 8 0.040825747 0.043460942 0.128842148 16 6 -0.031010793 0.018824804 -0.004335281 17 1 -0.005845986 -0.005093495 -0.018607197 18 6 -0.027720882 -0.017347900 -0.008187833 19 1 -0.005675326 0.006254181 -0.016061219 20 6 -0.023763038 -0.140843381 0.035696150 21 1 0.025351681 -0.042291317 -0.032543885 22 6 -0.039928288 0.153501311 0.006032715 23 1 0.024863608 0.038819235 -0.036187923 ------------------------------------------------------------------- Cartesian Forces: Max 0.153501311 RMS 0.046252562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132610598 RMS 0.022799383 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 --- -0.02057 -0.00343 0.00092 0.00181 0.00317 Eigenvalues --- 0.01165 0.01371 0.01625 0.01692 0.01887 Eigenvalues --- 0.02115 0.02228 0.02967 0.03077 0.03202 Eigenvalues --- 0.03254 0.03481 0.03863 0.04163 0.04210 Eigenvalues --- 0.04614 0.04826 0.05244 0.05560 0.06190 Eigenvalues --- 0.07005 0.07422 0.07636 0.08899 0.09475 Eigenvalues --- 0.10000 0.10144 0.11246 0.11722 0.12398 Eigenvalues --- 0.13311 0.14390 0.15636 0.18347 0.20881 Eigenvalues --- 0.29349 0.30253 0.31916 0.32114 0.32119 Eigenvalues --- 0.32666 0.33482 0.33564 0.36167 0.37304 Eigenvalues --- 0.38580 0.38729 0.39236 0.41155 0.41353 Eigenvalues --- 0.43212 0.49009 0.53550 0.67388 0.76185 Eigenvalues --- 0.94896 1.17306 1.31998 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D80 A39 1 0.40857 0.39877 -0.24353 0.23470 -0.21339 D64 D61 A46 D73 D70 1 0.21251 0.20559 -0.20122 -0.18865 -0.18585 RFO step: Lambda0=2.369191837D-03 Lambda=-1.72010368D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.05585226 RMS(Int)= 0.00449885 Iteration 2 RMS(Cart)= 0.00302327 RMS(Int)= 0.00205193 Iteration 3 RMS(Cart)= 0.00003059 RMS(Int)= 0.00205171 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00205171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10956 -0.00699 0.00000 -0.00800 -0.00800 2.10157 R2 2.87494 -0.01077 0.00000 -0.01267 -0.01245 2.86249 R3 2.56605 0.05643 0.00000 0.02423 0.02417 2.59022 R4 3.95789 0.05942 0.00000 -0.02847 -0.02797 3.92992 R5 2.10947 -0.00724 0.00000 -0.00896 -0.00896 2.10051 R6 2.87555 -0.00931 0.00000 -0.01692 -0.01681 2.85874 R7 2.56397 0.05273 0.00000 0.02347 0.02303 2.58700 R8 3.97224 0.05437 0.00000 0.10566 0.10524 4.07748 R9 2.11591 -0.00196 0.00000 -0.00038 -0.00038 2.11553 R10 2.12118 0.00459 0.00000 0.00507 0.00507 2.12625 R11 2.87512 -0.00011 0.00000 -0.00762 -0.00720 2.86792 R12 2.11584 -0.00195 0.00000 -0.00060 -0.00060 2.11524 R13 2.12112 0.00453 0.00000 0.00442 0.00442 2.12554 R14 2.32362 0.03225 0.00000 -0.00023 -0.00023 2.32340 R15 2.74095 0.05208 0.00000 -0.00746 -0.00875 2.73220 R16 2.87984 0.01693 0.00000 -0.01830 -0.01843 2.86141 R17 2.31753 0.00536 0.00000 -0.00326 -0.00326 2.31427 R18 2.70139 0.01831 0.00000 0.00469 0.00576 2.70716 R19 2.87567 0.00424 0.00000 -0.03404 -0.03395 2.84172 R20 2.03657 0.01670 0.00000 0.01290 0.01290 2.04947 R21 2.67458 0.02531 0.00000 -0.00038 -0.00091 2.67367 R22 2.03677 0.01664 0.00000 0.01286 0.01286 2.04964 R23 2.04059 0.01666 0.00000 0.01723 0.01723 2.05782 R24 2.42343 0.13261 0.00000 0.05956 0.05996 2.48340 R25 2.04149 0.02019 0.00000 0.00877 0.00877 2.05026 A1 1.94615 0.00182 0.00000 -0.00338 -0.00257 1.94358 A2 2.10565 0.00615 0.00000 0.00187 0.00150 2.10715 A3 1.90882 -0.01412 0.00000 -0.04849 -0.04863 1.86020 A4 2.01294 -0.00617 0.00000 -0.00378 -0.00439 2.00856 A5 1.71693 0.00051 0.00000 0.04513 0.04530 1.76223 A6 1.70759 0.01013 0.00000 0.01478 0.01470 1.72229 A7 1.94508 0.00122 0.00000 -0.00235 -0.00209 1.94299 A8 2.10600 0.00698 0.00000 0.01149 0.01118 2.11719 A9 1.90246 -0.01388 0.00000 0.00802 0.00823 1.91069 A10 2.01647 -0.00613 0.00000 0.00439 0.00423 2.02071 A11 1.72711 0.00077 0.00000 -0.01777 -0.01854 1.70857 A12 1.70100 0.00926 0.00000 -0.01145 -0.01100 1.69000 A13 2.02799 -0.01282 0.00000 -0.01608 -0.01596 2.01202 A14 1.74702 0.00417 0.00000 0.01572 0.01571 1.76273 A15 1.97295 0.01366 0.00000 0.00257 0.00247 1.97542 A16 1.87393 0.00110 0.00000 -0.00246 -0.00240 1.87154 A17 1.91277 0.00136 0.00000 0.00718 0.00721 1.91998 A18 1.91813 -0.00830 0.00000 -0.00690 -0.00696 1.91117 A19 1.97386 0.01207 0.00000 0.00424 0.00429 1.97815 A20 2.02495 -0.01253 0.00000 -0.02001 -0.02007 2.00489 A21 1.74844 0.00476 0.00000 0.01780 0.01789 1.76633 A22 1.91293 0.00250 0.00000 0.00788 0.00801 1.92094 A23 1.91811 -0.00857 0.00000 -0.00836 -0.00863 1.90948 A24 1.87471 0.00091 0.00000 -0.00144 -0.00133 1.87338 A25 1.69778 0.02426 0.00000 0.04132 0.03796 1.73574 A26 2.12559 0.06364 0.00000 0.07015 0.06579 2.19138 A27 1.60828 0.05043 0.00000 0.06467 0.06443 1.67271 A28 1.88918 -0.01107 0.00000 0.00301 -0.00467 1.88451 A29 2.18302 0.04682 0.00000 0.07240 0.06918 2.25220 A30 1.55959 0.06664 0.00000 0.08203 0.08024 1.63983 A31 2.07369 -0.03227 0.00000 -0.04770 -0.04793 2.02575 A32 2.09086 0.00675 0.00000 0.00626 0.00601 2.09688 A33 2.07098 -0.00376 0.00000 -0.00300 -0.00250 2.06848 A34 2.12028 -0.00310 0.00000 -0.00296 -0.00322 2.11705 A35 2.06806 -0.00399 0.00000 -0.00749 -0.00737 2.06069 A36 2.11196 0.00434 0.00000 0.00374 0.00369 2.11565 A37 2.10272 -0.00024 0.00000 0.00364 0.00356 2.10629 A38 1.75324 0.01033 0.00000 -0.01436 -0.01193 1.74131 A39 1.04496 0.01076 0.00000 0.14373 0.14887 1.19382 A40 1.92854 -0.01782 0.00000 -0.04498 -0.04586 1.88268 A41 2.37794 0.00452 0.00000 -0.05876 -0.06992 2.30802 A42 1.92647 -0.01578 0.00000 -0.00437 -0.00656 1.91991 A43 1.97437 0.01160 0.00000 0.07601 0.07993 2.05430 A44 1.64692 0.01443 0.00000 0.00673 0.00793 1.65485 A45 1.90902 -0.01210 0.00000 0.02245 0.02180 1.93082 A46 1.12658 0.00961 0.00000 -0.03487 -0.03421 1.09237 A47 2.02203 -0.03144 0.00000 -0.03675 -0.03560 1.98642 A48 2.35550 0.01170 0.00000 0.02620 0.02512 2.38063 A49 1.89877 0.02057 0.00000 0.00669 0.00618 1.90495 D1 3.11664 -0.00247 0.00000 -0.00514 -0.00478 3.11186 D2 0.88467 -0.00602 0.00000 -0.00214 -0.00198 0.88269 D3 -1.12618 -0.00470 0.00000 -0.00296 -0.00272 -1.12889 D4 -0.68055 0.00241 0.00000 -0.01114 -0.01104 -0.69159 D5 -2.91252 -0.00115 0.00000 -0.00814 -0.00824 -2.92076 D6 1.35982 0.00017 0.00000 -0.00896 -0.00897 1.35084 D7 1.11430 0.01258 0.00000 0.02810 0.02839 1.14269 D8 -1.11767 0.00903 0.00000 0.03110 0.03119 -1.08648 D9 -3.12852 0.01035 0.00000 0.03028 0.03046 -3.09806 D10 0.04911 -0.00299 0.00000 -0.01188 -0.01179 0.03733 D11 -3.14133 -0.00549 0.00000 -0.00499 -0.00462 3.13724 D12 -2.37265 -0.00598 0.00000 -0.00290 -0.00296 -2.37560 D13 0.72010 -0.00848 0.00000 0.00399 0.00420 0.72431 D14 2.10994 -0.01026 0.00000 -0.06082 -0.06108 2.04886 D15 -1.08050 -0.01276 0.00000 -0.05393 -0.05391 -1.13442 D16 -1.09101 -0.01010 0.00000 0.01948 0.01792 -1.07309 D17 1.31608 -0.01540 0.00000 -0.09511 -0.09025 1.22583 D18 -3.12522 0.00959 0.00000 0.04946 0.04766 -3.07756 D19 0.94041 -0.01262 0.00000 0.02030 0.01823 0.95864 D20 -2.93568 -0.01792 0.00000 -0.09429 -0.08994 -3.02562 D21 -1.09379 0.00707 0.00000 0.05027 0.04797 -1.04582 D22 2.98563 -0.01651 0.00000 0.03026 0.02901 3.01465 D23 -0.89046 -0.02181 0.00000 -0.08433 -0.07916 -0.96962 D24 0.95143 0.00318 0.00000 0.06023 0.05875 1.01018 D25 -0.88239 0.00672 0.00000 0.01690 0.01688 -0.86552 D26 1.12793 0.00516 0.00000 0.01695 0.01687 1.14480 D27 -3.11606 0.00353 0.00000 0.01889 0.01880 -3.09725 D28 2.91111 0.00115 0.00000 -0.00503 -0.00494 2.90617 D29 -1.36175 -0.00041 0.00000 -0.00498 -0.00495 -1.36670 D30 0.67745 -0.00204 0.00000 -0.00303 -0.00302 0.67443 D31 1.11751 -0.00816 0.00000 0.01618 0.01620 1.13371 D32 3.12784 -0.00972 0.00000 0.01623 0.01619 -3.13915 D33 -1.11615 -0.01135 0.00000 0.01818 0.01813 -1.09802 D34 -3.14147 0.00642 0.00000 -0.01554 -0.01579 3.12592 D35 0.03205 0.00228 0.00000 -0.01169 -0.01183 0.02022 D36 -0.71606 0.00958 0.00000 0.00273 0.00275 -0.71331 D37 2.45746 0.00545 0.00000 0.00658 0.00671 2.46417 D38 1.09356 0.01376 0.00000 -0.02235 -0.02302 1.07055 D39 -2.01610 0.00963 0.00000 -0.01850 -0.01905 -2.03515 D40 1.00309 0.01687 0.00000 0.05948 0.05846 1.06155 D41 3.08646 -0.01466 0.00000 0.02855 0.02913 3.11560 D42 -1.41357 0.01618 0.00000 0.01795 0.01766 -1.39590 D43 -1.02970 0.01998 0.00000 0.06754 0.06658 -0.96312 D44 1.05368 -0.01154 0.00000 0.03661 0.03725 1.09093 D45 2.83683 0.01929 0.00000 0.02601 0.02578 2.86262 D46 -3.07934 0.02389 0.00000 0.06986 0.06879 -3.01055 D47 -0.99596 -0.00764 0.00000 0.03894 0.03946 -0.95650 D48 0.78719 0.02320 0.00000 0.02834 0.02799 0.81519 D49 0.00246 0.00006 0.00000 0.01014 0.01022 0.01268 D50 2.29160 -0.00480 0.00000 -0.00692 -0.00678 2.28481 D51 -1.93516 -0.00729 0.00000 -0.00892 -0.00879 -1.94396 D52 -2.28993 0.00495 0.00000 0.02381 0.02380 -2.26613 D53 -0.00080 0.00009 0.00000 0.00675 0.00680 0.00600 D54 2.05563 -0.00240 0.00000 0.00475 0.00479 2.06042 D55 1.93787 0.00772 0.00000 0.02661 0.02658 1.96445 D56 -2.05618 0.00286 0.00000 0.00955 0.00958 -2.04661 D57 0.00024 0.00037 0.00000 0.00755 0.00757 0.00781 D58 2.78091 0.01572 0.00000 -0.01103 -0.00743 2.77348 D59 0.64417 -0.06081 0.00000 -0.09881 -0.09706 0.54711 D60 2.20972 -0.02672 0.00000 -0.00336 -0.00664 2.20308 D61 1.21574 -0.05259 0.00000 -0.23226 -0.22782 0.98791 D62 -2.03772 -0.04793 0.00000 -0.06350 -0.06658 -2.10430 D63 -2.32947 0.04343 0.00000 0.09702 0.09976 -2.22970 D64 2.95974 0.01755 0.00000 -0.13189 -0.12142 2.83832 D65 -0.29372 0.02222 0.00000 0.03687 0.03983 -0.25389 D66 -2.87377 -0.01999 0.00000 -0.02686 -0.02735 -2.90112 D67 -0.65766 0.05485 0.00000 0.08508 0.08362 -0.57404 D68 -1.94529 0.01364 0.00000 0.07642 0.07796 -1.86733 D69 2.34822 0.02883 0.00000 0.05779 0.05940 2.40761 D70 -0.93656 0.03821 0.00000 0.01719 0.01947 -0.91709 D71 2.38307 -0.03539 0.00000 -0.00877 -0.00965 2.37341 D72 0.39339 -0.02020 0.00000 -0.02741 -0.02821 0.36517 D73 -2.89139 -0.01082 0.00000 -0.06800 -0.06814 -2.95953 D74 -0.00272 -0.00035 0.00000 -0.00335 -0.00363 -0.00635 D75 3.10712 0.00385 0.00000 -0.00717 -0.00756 3.09955 D76 3.08917 -0.00261 0.00000 0.00394 0.00389 3.09306 D77 -0.08418 0.00159 0.00000 0.00012 -0.00004 -0.08422 D78 0.02384 0.00170 0.00000 -0.05377 -0.05279 -0.02895 D79 1.85768 -0.00352 0.00000 -0.05037 -0.04847 1.80920 D80 -1.17706 -0.01100 0.00000 -0.02272 -0.02202 -1.19907 D81 -1.89972 0.00733 0.00000 -0.01030 -0.01217 -1.91189 D82 -0.06588 0.00211 0.00000 -0.00690 -0.00785 -0.07374 D83 -3.10062 -0.00538 0.00000 0.02075 0.01860 -3.08201 D84 1.15783 0.01081 0.00000 0.10835 0.11316 1.27099 D85 2.99167 0.00559 0.00000 0.11176 0.11748 3.10914 D86 -0.04306 -0.00190 0.00000 0.13940 0.14393 0.10087 Item Value Threshold Converged? Maximum Force 0.132611 0.000450 NO RMS Force 0.022799 0.000300 NO Maximum Displacement 0.305477 0.001800 NO RMS Displacement 0.056254 0.001200 NO Predicted change in Energy=-7.664526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410129 -1.295814 0.057555 2 6 0 -1.339748 1.416079 0.002779 3 1 0 -1.254107 2.524294 0.009631 4 1 0 -1.411561 -2.406390 0.115743 5 6 0 -1.198202 0.844742 1.396349 6 1 0 -0.313355 1.211513 1.975814 7 1 0 -2.117869 1.260886 1.893371 8 6 0 -1.247358 -0.671765 1.428170 9 1 0 -0.391315 -1.071174 2.028652 10 1 0 -2.195462 -1.004408 1.933735 11 6 0 1.359818 -1.309292 0.173767 12 8 0 2.285720 -2.079588 -0.073206 13 6 0 1.370631 1.132536 0.190678 14 8 0 2.173807 2.051477 0.089477 15 8 0 2.109230 -0.085001 0.346631 16 6 0 -2.270274 -0.637321 -0.782272 17 1 0 -2.986958 -1.195493 -1.374740 18 6 0 -2.232183 0.776635 -0.815011 19 1 0 -2.869673 1.331867 -1.494516 20 6 0 0.384465 -0.750910 -0.840964 21 1 0 -0.289258 -1.230320 -1.549543 22 6 0 0.448283 0.561661 -0.850819 23 1 0 -0.297157 0.949013 -1.537401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713359 0.000000 3 H 3.823594 1.111541 0.000000 4 H 1.112100 3.824812 4.934339 0.000000 5 C 2.533627 1.512778 2.178763 3.500763 0.000000 6 H 3.342053 2.233427 2.544461 4.213685 1.119488 7 H 3.226117 2.050340 2.427089 4.136152 1.125164 8 C 1.514766 2.529696 3.496726 2.181365 1.517637 9 H 2.230172 3.345163 4.212867 2.546160 2.172926 10 H 2.054681 3.212412 4.127962 2.425933 2.168564 11 C 2.772416 3.839862 4.642837 2.981196 3.560623 12 O 3.780304 5.036812 5.808009 3.716502 4.780064 13 C 3.694216 2.731640 2.976410 4.502245 2.852257 14 O 4.904078 3.571599 3.461290 5.720851 3.812423 15 O 3.733031 3.777158 4.270132 4.223521 3.592413 16 C 1.370684 2.387181 3.414018 2.161811 2.844687 17 H 2.132587 3.381001 4.330829 2.483886 3.878292 18 C 2.394200 1.368981 2.165867 3.416340 2.442104 19 H 3.382885 2.142348 2.508864 4.323609 3.374642 20 C 2.079622 2.894936 3.759706 2.623283 3.171200 21 H 1.960461 3.242940 4.178407 2.327205 3.716226 22 C 2.780118 2.157711 2.736866 3.633537 2.800145 23 H 2.970158 1.917629 2.406361 3.903013 3.070772 6 7 8 9 10 6 H 0.000000 7 H 1.807071 0.000000 8 C 2.172328 2.170102 0.000000 9 H 2.284628 2.904788 1.119338 0.000000 10 H 2.907645 2.266982 1.124788 1.807875 0.000000 11 C 3.521553 4.653726 2.962656 2.561985 3.978750 12 O 4.667442 5.866668 4.088855 3.549820 5.026412 13 C 2.455352 3.883976 3.411855 3.367334 4.507970 14 O 3.232613 4.722029 4.573021 4.482321 5.641829 15 O 3.194386 4.698104 3.575010 3.170876 4.679164 16 C 3.854187 3.284126 2.435898 3.408815 2.741723 17 H 4.916100 4.179673 3.340180 4.282044 3.407197 18 C 3.414634 2.753707 2.845980 3.858707 3.275526 19 H 4.311895 3.471027 3.897248 4.932503 4.203053 20 C 3.503183 4.217296 2.796083 2.989833 3.797268 21 H 4.288504 4.626400 3.177532 3.583186 3.977169 22 C 2.998709 3.821601 3.096826 3.415030 4.146770 23 H 3.523045 3.896467 3.510614 4.099604 4.412278 11 12 13 14 15 11 C 0.000000 12 O 1.229490 0.000000 13 C 2.441911 3.350338 0.000000 14 O 3.458967 4.135781 1.224657 0.000000 15 O 1.445818 2.045920 1.432566 2.152867 0.000000 16 C 3.813545 4.831148 4.163558 5.266825 4.556263 17 H 4.615765 5.502432 5.182552 6.270586 5.492490 18 C 4.269806 5.396270 3.757439 4.675048 4.575991 19 H 5.258088 6.343204 4.567252 5.335126 5.494253 20 C 1.514194 2.443278 2.363087 3.452656 2.197414 21 H 2.386521 3.087286 3.371452 4.418514 3.264961 22 C 2.319729 3.310144 1.503776 2.465997 2.147278 23 H 3.282316 4.241172 2.408621 3.157186 3.226369 16 17 18 19 20 16 C 0.000000 17 H 1.084532 0.000000 18 C 1.414848 2.184553 0.000000 19 H 2.178135 2.532914 1.084622 0.000000 20 C 2.657817 3.442247 3.030002 3.918483 0.000000 21 H 2.205624 2.703582 2.888315 3.636808 1.088953 22 C 2.972004 3.893965 2.689311 3.466467 1.314158 23 H 2.641943 3.443893 2.072652 2.601203 1.959430 21 22 23 21 H 0.000000 22 C 2.059946 0.000000 23 H 2.179380 1.084949 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 -1.329941 -1.390249 0.105532 2 6 0 -1.456153 1.313581 -0.083375 3 1 0 -1.450409 2.424011 -0.132748 4 1 0 -1.250208 -2.493778 0.217936 5 6 0 -1.245262 0.824770 1.332636 6 1 0 -0.377415 1.282121 1.872011 7 1 0 -2.182111 1.199215 1.830731 8 6 0 -1.184430 -0.687864 1.439697 9 1 0 -0.289705 -0.994767 2.038191 10 1 0 -2.095544 -1.060950 1.983597 11 6 0 1.435586 -1.201436 0.155528 12 8 0 2.409286 -1.915630 -0.075734 13 6 0 1.270892 1.232750 0.052834 14 8 0 2.003568 2.200039 -0.112462 15 8 0 2.098287 0.080064 0.250264 16 6 0 -2.252324 -0.837613 -0.744514 17 1 0 -2.938965 -1.474375 -1.291569 18 6 0 -2.316824 0.572027 -0.847214 19 1 0 -3.006451 1.045669 -1.537490 20 6 0 0.401938 -0.765524 -0.861495 21 1 0 -0.249917 -1.326636 -1.529371 22 6 0 0.370862 0.546095 -0.937011 23 1 0 -0.414468 0.844482 -1.623550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3209253 0.8156930 0.6410663 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3135587213 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 0.023474 -0.003996 -0.026133 Ang= 4.05 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) = 0.153623499675 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 1.0033 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 -0.031040263 -0.015351745 0.056671170 2 6 -0.031406554 0.022647776 0.055998636 3 1 0.007769641 -0.005441050 -0.008277033 4 1 0.007032492 0.004217093 -0.007199900 5 6 -0.000172919 0.000039186 -0.009443247 6 1 0.001275642 0.002477464 -0.005606301 7 1 0.000011423 -0.000809953 0.007982668 8 6 0.001320806 -0.001506355 -0.008606464 9 1 0.001328908 -0.002401611 -0.005553351 10 1 0.000017232 0.000918899 0.007585966 11 6 0.068589753 0.064851115 -0.102968012 12 8 -0.018676171 -0.066397957 0.027053786 13 6 0.060357096 -0.061638038 -0.100856553 14 8 -0.019305011 0.028613974 0.030270659 15 8 0.009587156 0.026559803 0.104912260 16 6 -0.020113041 0.013309911 -0.001017338 17 1 -0.001864680 -0.003254814 -0.014664980 18 6 -0.017538443 -0.013761068 -0.002530198 19 1 -0.002449249 0.003609940 -0.011955823 20 6 -0.027887093 -0.102701893 0.026603523 21 1 0.025695703 -0.026431384 -0.020923605 22 6 -0.038603704 0.097064589 0.011716141 23 1 0.026071276 0.035386120 -0.029192004 ------------------------------------------------------------------- Cartesian Forces: Max 0.104912260 RMS 0.037175496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088148767 RMS 0.016563099 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 --- -0.01993 -0.00063 0.00092 0.00312 0.00435 Eigenvalues --- 0.01165 0.01371 0.01616 0.01756 0.01888 Eigenvalues --- 0.02092 0.02535 0.02991 0.03080 0.03210 Eigenvalues --- 0.03254 0.03476 0.03856 0.04170 0.04211 Eigenvalues --- 0.04571 0.04773 0.05237 0.05547 0.06200 Eigenvalues --- 0.07001 0.07424 0.07634 0.08891 0.09437 Eigenvalues --- 0.10000 0.10019 0.11246 0.11722 0.12335 Eigenvalues --- 0.13308 0.13800 0.15682 0.18338 0.20787 Eigenvalues --- 0.29345 0.30227 0.31821 0.32114 0.32118 Eigenvalues --- 0.32666 0.33464 0.33486 0.36165 0.37302 Eigenvalues --- 0.38532 0.38735 0.39231 0.41154 0.41337 Eigenvalues --- 0.43214 0.48963 0.53205 0.67382 0.76138 Eigenvalues --- 0.94342 1.17293 1.31891 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D84 D73 1 0.41907 0.39928 0.23680 -0.23352 -0.22104 D70 A46 A39 D61 D64 1 -0.21597 -0.21360 -0.18533 0.17721 0.17488 RFO step: Lambda0=1.539929420D-03 Lambda=-1.25471237D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.05724689 RMS(Int)= 0.00726831 Iteration 2 RMS(Cart)= 0.00435951 RMS(Int)= 0.00272659 Iteration 3 RMS(Cart)= 0.00008377 RMS(Int)= 0.00272586 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00272586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10157 -0.00460 0.00000 -0.00646 -0.00646 2.09511 R2 2.86249 -0.00730 0.00000 -0.01083 -0.01053 2.85196 R3 2.59022 0.03615 0.00000 0.01907 0.01867 2.60888 R4 3.92992 0.04568 0.00000 0.00596 0.00617 3.93609 R5 2.10051 -0.00488 0.00000 -0.00772 -0.00772 2.09279 R6 2.85874 -0.00622 0.00000 -0.01309 -0.01265 2.84609 R7 2.58700 0.03322 0.00000 0.01718 0.01659 2.60359 R8 4.07748 0.04297 0.00000 0.09731 0.09716 4.17465 R9 2.11553 -0.00108 0.00000 -0.00060 -0.00060 2.11492 R10 2.12625 0.00322 0.00000 0.00403 0.00403 2.13029 R11 2.86792 0.00051 0.00000 -0.00180 -0.00086 2.86705 R12 2.11524 -0.00111 0.00000 -0.00077 -0.00077 2.11448 R13 2.12554 0.00312 0.00000 0.00331 0.00331 2.12885 R14 2.32340 0.02210 0.00000 -0.00364 -0.00364 2.31976 R15 2.73220 0.03387 0.00000 -0.01065 -0.01306 2.71914 R16 2.86141 0.00928 0.00000 -0.02038 -0.02014 2.84127 R17 2.31427 0.00631 0.00000 -0.00191 -0.00191 2.31236 R18 2.70716 0.01169 0.00000 0.00749 0.00754 2.71470 R19 2.84172 0.00127 0.00000 -0.03071 -0.03011 2.81162 R20 2.04947 0.01092 0.00000 0.01085 0.01085 2.06032 R21 2.67367 0.01554 0.00000 0.00180 0.00075 2.67443 R22 2.04964 0.01078 0.00000 0.01082 0.01082 2.06046 R23 2.05782 0.00935 0.00000 0.00644 0.00644 2.06427 R24 2.48340 0.08815 0.00000 0.03947 0.04119 2.52459 R25 2.05026 0.01319 0.00000 0.00710 0.00710 2.05735 A1 1.94358 0.00151 0.00000 -0.00033 0.00027 1.94385 A2 2.10715 0.00420 0.00000 0.00170 0.00119 2.10834 A3 1.86020 -0.01100 0.00000 -0.02799 -0.02807 1.83212 A4 2.00856 -0.00280 0.00000 0.00416 0.00399 2.01255 A5 1.76223 0.00044 0.00000 0.00851 0.00790 1.77014 A6 1.72229 0.00608 0.00000 0.01231 0.01287 1.73516 A7 1.94299 0.00115 0.00000 0.00259 0.00300 1.94599 A8 2.11719 0.00483 0.00000 0.00845 0.00778 2.12497 A9 1.91069 -0.01085 0.00000 0.00905 0.00892 1.91962 A10 2.02071 -0.00293 0.00000 0.00700 0.00683 2.02754 A11 1.70857 0.00002 0.00000 -0.04571 -0.04640 1.66217 A12 1.69000 0.00568 0.00000 0.00549 0.00609 1.69609 A13 2.01202 -0.00956 0.00000 -0.02094 -0.02080 1.99123 A14 1.76273 0.00430 0.00000 0.01929 0.01935 1.78208 A15 1.97542 0.00866 0.00000 0.00542 0.00520 1.98062 A16 1.87154 0.00039 0.00000 -0.00182 -0.00173 1.86980 A17 1.91998 0.00194 0.00000 0.00779 0.00799 1.92797 A18 1.91117 -0.00626 0.00000 -0.00957 -0.00979 1.90138 A19 1.97815 0.00756 0.00000 0.00613 0.00578 1.98393 A20 2.00489 -0.00927 0.00000 -0.02199 -0.02189 1.98299 A21 1.76633 0.00459 0.00000 0.01920 0.01938 1.78571 A22 1.92094 0.00268 0.00000 0.00619 0.00652 1.92746 A23 1.90948 -0.00644 0.00000 -0.00874 -0.00905 1.90043 A24 1.87338 0.00035 0.00000 -0.00023 -0.00016 1.87322 A25 1.73574 0.01780 0.00000 0.05238 0.04932 1.78506 A26 2.19138 0.04310 0.00000 0.05606 0.05001 2.24139 A27 1.67271 0.03254 0.00000 0.06002 0.06025 1.73296 A28 1.88451 -0.00955 0.00000 0.01021 0.00426 1.88878 A29 2.25220 0.03183 0.00000 0.04783 0.04348 2.29568 A30 1.63983 0.04484 0.00000 0.07075 0.07031 1.71014 A31 2.02575 -0.01950 0.00000 -0.04050 -0.04254 1.98321 A32 2.09688 0.00487 0.00000 0.00605 0.00587 2.10275 A33 2.06848 -0.00242 0.00000 -0.00074 -0.00040 2.06808 A34 2.11705 -0.00247 0.00000 -0.00507 -0.00524 2.11181 A35 2.06069 -0.00224 0.00000 0.00088 0.00103 2.06172 A36 2.11565 0.00284 0.00000 0.00068 0.00060 2.11625 A37 2.10629 -0.00054 0.00000 -0.00168 -0.00177 2.10452 A38 1.74131 0.00568 0.00000 0.08174 0.08547 1.82678 A39 1.19382 0.00990 0.00000 0.09374 0.10001 1.29384 A40 1.88268 -0.01173 0.00000 -0.03050 -0.03138 1.85129 A41 2.30802 -0.00020 0.00000 -0.07819 -0.09150 2.21652 A42 1.91991 -0.00991 0.00000 -0.00593 -0.00760 1.91231 A43 2.05430 0.00992 0.00000 0.07564 0.07213 2.12643 A44 1.65485 0.00861 0.00000 0.11835 0.11990 1.77474 A45 1.93082 -0.00928 0.00000 0.01376 0.01264 1.94346 A46 1.09237 0.00889 0.00000 -0.04635 -0.04386 1.04851 A47 1.98642 -0.02093 0.00000 -0.02495 -0.02651 1.95991 A48 2.38063 0.00599 0.00000 -0.00891 -0.01164 2.36898 A49 1.90495 0.01590 0.00000 0.05153 0.04889 1.95385 D1 3.11186 -0.00234 0.00000 0.00067 0.00104 3.11290 D2 0.88269 -0.00474 0.00000 0.00609 0.00620 0.88888 D3 -1.12889 -0.00388 0.00000 0.00435 0.00453 -1.12437 D4 -0.69159 0.00306 0.00000 0.00822 0.00836 -0.68323 D5 -2.92076 0.00067 0.00000 0.01363 0.01351 -2.90725 D6 1.35084 0.00152 0.00000 0.01189 0.01184 1.36268 D7 1.14269 0.00938 0.00000 0.02833 0.02888 1.17157 D8 -1.08648 0.00699 0.00000 0.03374 0.03403 -1.05245 D9 -3.09806 0.00784 0.00000 0.03200 0.03236 -3.06570 D10 0.03733 -0.00170 0.00000 -0.01683 -0.01672 0.02061 D11 3.13724 -0.00239 0.00000 -0.01056 -0.01016 3.12708 D12 -2.37560 -0.00618 0.00000 -0.02446 -0.02456 -2.40016 D13 0.72431 -0.00688 0.00000 -0.01819 -0.01800 0.70631 D14 2.04886 -0.00909 0.00000 -0.04200 -0.04182 2.00703 D15 -1.13442 -0.00979 0.00000 -0.03573 -0.03527 -1.16968 D16 -1.07309 -0.00770 0.00000 0.06954 0.06681 -1.00628 D17 1.22583 -0.01127 0.00000 -0.05736 -0.05202 1.17381 D18 -3.07756 0.00475 0.00000 0.05087 0.04969 -3.02787 D19 0.95864 -0.00985 0.00000 0.06263 0.06026 1.01891 D20 -3.02562 -0.01342 0.00000 -0.06427 -0.05856 -3.08418 D21 -1.04582 0.00260 0.00000 0.04396 0.04314 -1.00268 D22 3.01465 -0.01086 0.00000 0.07305 0.07073 3.08538 D23 -0.96962 -0.01443 0.00000 -0.05386 -0.04809 -1.01771 D24 1.01018 0.00159 0.00000 0.05438 0.05361 1.06379 D25 -0.86552 0.00553 0.00000 0.00350 0.00342 -0.86210 D26 1.14480 0.00446 0.00000 0.00402 0.00386 1.14866 D27 -3.09725 0.00339 0.00000 0.00635 0.00604 -3.09121 D28 2.90617 -0.00050 0.00000 -0.02390 -0.02381 2.88236 D29 -1.36670 -0.00158 0.00000 -0.02338 -0.02337 -1.39007 D30 0.67443 -0.00265 0.00000 -0.02105 -0.02119 0.65324 D31 1.13371 -0.00626 0.00000 -0.00798 -0.00807 1.12564 D32 -3.13915 -0.00734 0.00000 -0.00746 -0.00763 3.13640 D33 -1.09802 -0.00841 0.00000 -0.00514 -0.00545 -1.10347 D34 3.12592 0.00270 0.00000 -0.01040 -0.01082 3.11510 D35 0.02022 0.00082 0.00000 -0.00654 -0.00668 0.01354 D36 -0.71331 0.00755 0.00000 0.01763 0.01755 -0.69576 D37 2.46417 0.00567 0.00000 0.02149 0.02169 2.48586 D38 1.07055 0.00986 0.00000 -0.02974 -0.03040 1.04014 D39 -2.03515 0.00798 0.00000 -0.02588 -0.02626 -2.06141 D40 1.06155 0.01177 0.00000 0.01048 0.00730 1.06884 D41 3.11560 -0.01010 0.00000 0.04241 0.04395 -3.12364 D42 -1.39590 0.01502 0.00000 0.08307 0.08338 -1.31253 D43 -0.96312 0.01403 0.00000 0.02572 0.02232 -0.94079 D44 1.09093 -0.00784 0.00000 0.05765 0.05898 1.14991 D45 2.86262 0.01728 0.00000 0.09831 0.09840 2.96102 D46 -3.01055 0.01580 0.00000 0.02675 0.02331 -2.98724 D47 -0.95650 -0.00607 0.00000 0.05868 0.05996 -0.89654 D48 0.81519 0.01905 0.00000 0.09934 0.09938 0.91457 D49 0.01268 -0.00003 0.00000 0.00920 0.00928 0.02196 D50 2.28481 -0.00408 0.00000 -0.01051 -0.01033 2.27449 D51 -1.94396 -0.00592 0.00000 -0.01236 -0.01212 -1.95608 D52 -2.26613 0.00412 0.00000 0.02665 0.02656 -2.23957 D53 0.00600 0.00007 0.00000 0.00695 0.00696 0.01296 D54 2.06042 -0.00177 0.00000 0.00509 0.00516 2.06558 D55 1.96445 0.00623 0.00000 0.02997 0.02984 1.99429 D56 -2.04661 0.00218 0.00000 0.01026 0.01023 -2.03637 D57 0.00781 0.00034 0.00000 0.00841 0.00844 0.01625 D58 2.77348 0.01214 0.00000 -0.01385 -0.00869 2.76479 D59 0.54711 -0.04690 0.00000 -0.10326 -0.10095 0.44616 D60 2.20308 -0.02606 0.00000 -0.09051 -0.09597 2.10711 D61 0.98791 -0.04469 0.00000 -0.30390 -0.29427 0.69365 D62 -2.10430 -0.03991 0.00000 -0.08824 -0.09303 -2.19733 D63 -2.22970 0.03510 0.00000 0.03978 0.04115 -2.18855 D64 2.83832 0.01647 0.00000 -0.17361 -0.15715 2.68117 D65 -0.25389 0.02126 0.00000 0.04204 0.04409 -0.20980 D66 -2.90112 -0.01271 0.00000 0.00251 0.00092 -2.90020 D67 -0.57404 0.04220 0.00000 0.09660 0.09428 -0.47976 D68 -1.86733 0.01434 0.00000 0.13154 0.13319 -1.73414 D69 2.40761 0.02659 0.00000 0.06109 0.06239 2.47001 D70 -0.91709 0.03517 0.00000 0.20934 0.20965 -0.70744 D71 2.37341 -0.03054 0.00000 0.02707 0.02728 2.40069 D72 0.36517 -0.01829 0.00000 -0.04338 -0.04352 0.32165 D73 -2.95953 -0.00971 0.00000 0.10487 0.10374 -2.85579 D74 -0.00635 -0.00017 0.00000 0.00281 0.00280 -0.00355 D75 3.09955 0.00177 0.00000 -0.00099 -0.00127 3.09829 D76 3.09306 -0.00069 0.00000 0.00943 0.00967 3.10273 D77 -0.08422 0.00125 0.00000 0.00564 0.00560 -0.07862 D78 -0.02895 0.00248 0.00000 -0.05973 -0.05921 -0.08816 D79 1.80920 -0.00304 0.00000 0.07804 0.07985 1.88905 D80 -1.19907 -0.00936 0.00000 -0.02567 -0.02649 -1.22556 D81 -1.91189 0.00613 0.00000 -0.13682 -0.13908 -2.05097 D82 -0.07374 0.00061 0.00000 0.00095 -0.00002 -0.07376 D83 -3.08201 -0.00571 0.00000 -0.10276 -0.10636 3.09481 D84 1.27099 0.01035 0.00000 0.04801 0.05494 1.32593 D85 3.10914 0.00483 0.00000 0.18578 0.19400 -2.98004 D86 0.10087 -0.00149 0.00000 0.08207 0.08766 0.18853 Item Value Threshold Converged? Maximum Force 0.088149 0.000450 NO RMS Force 0.016563 0.000300 NO Maximum Displacement 0.212924 0.001800 NO RMS Displacement 0.058963 0.001200 NO Predicted change in Energy=-6.211439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.417716 -1.278333 0.079306 2 6 0 -1.418276 1.444077 0.007262 3 1 0 -1.350123 2.549436 0.007381 4 1 0 -1.395724 -2.384455 0.151330 5 6 0 -1.253409 0.880807 1.394287 6 1 0 -0.364400 1.278114 1.945965 7 1 0 -2.171564 1.271542 1.918807 8 6 0 -1.269839 -0.635689 1.436807 9 1 0 -0.396681 -1.019601 2.021800 10 1 0 -2.204154 -0.975538 1.966568 11 6 0 1.442615 -1.336684 0.084027 12 8 0 2.314157 -2.157950 -0.185881 13 6 0 1.453858 1.067343 0.192330 14 8 0 2.238697 2.005013 0.146356 15 8 0 2.210872 -0.145562 0.331932 16 6 0 -2.289391 -0.643259 -0.782560 17 1 0 -2.983796 -1.221760 -1.392344 18 6 0 -2.288754 0.771431 -0.822221 19 1 0 -2.934208 1.307115 -1.518849 20 6 0 0.388284 -0.761632 -0.820582 21 1 0 -0.184350 -1.293433 -1.583822 22 6 0 0.449567 0.572508 -0.787578 23 1 0 -0.268321 1.029736 -1.466444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723364 0.000000 3 H 3.829042 1.107458 0.000000 4 H 1.108683 3.831309 4.936202 0.000000 5 C 2.533389 1.506086 2.171908 3.496732 0.000000 6 H 3.336063 2.212865 2.519131 4.206989 1.119169 7 H 3.233251 2.061847 2.441583 4.134274 1.127299 8 C 1.509195 2.528054 3.492094 2.174048 1.517180 9 H 2.209692 3.342414 4.207726 2.521819 2.176994 10 H 2.066864 3.211078 4.122284 2.435918 2.162738 11 C 2.860930 3.990392 4.786146 3.026304 3.728618 12 O 3.843296 5.190661 5.968566 3.732054 4.945553 13 C 3.709570 2.902642 3.176966 4.476238 2.967961 14 O 4.914694 3.702358 3.632539 5.698813 3.875046 15 O 3.809678 3.975309 4.477614 4.248858 3.766069 16 C 1.380562 2.395753 3.420458 2.168539 2.852140 17 H 2.149781 3.393587 4.341663 2.501353 3.896195 18 C 2.402705 1.377761 2.174987 3.421246 2.448838 19 H 3.396821 2.155417 2.526275 4.334066 3.390160 20 C 2.082887 2.968862 3.830242 2.600164 3.209113 21 H 2.070607 3.398247 4.319559 2.380863 3.839184 22 C 2.768366 2.209127 2.789102 3.609747 2.784908 23 H 3.006266 1.914650 2.377383 3.942706 3.029251 6 7 8 9 10 6 H 0.000000 7 H 1.807380 0.000000 8 C 2.177545 2.164015 0.000000 9 H 2.299192 2.900026 1.118932 0.000000 10 H 2.909306 2.247823 1.126538 1.808853 0.000000 11 C 3.683651 4.819912 3.111079 2.690449 4.119868 12 O 4.850357 6.026011 4.218461 3.676728 5.142593 13 C 2.534901 4.020709 3.444933 3.335684 4.549981 14 O 3.247013 4.809362 4.576942 4.428408 5.651175 15 O 3.356185 4.871560 3.684606 3.227837 4.780517 16 C 3.852547 3.313266 2.442363 3.404177 2.770448 17 H 4.924927 4.223742 3.359348 4.288404 3.456987 18 C 3.409211 2.788741 2.849803 3.856966 3.291869 19 H 4.313895 3.521416 3.909029 4.938506 4.229848 20 C 3.518647 4.265075 2.803754 2.960042 3.812440 21 H 4.370888 4.774570 3.276448 3.622233 4.097064 22 C 2.938142 3.831905 3.060062 3.338195 4.126015 23 H 3.422785 3.891109 3.493643 4.047728 4.422007 11 12 13 14 15 11 C 0.000000 12 O 1.227563 0.000000 13 C 2.406492 3.359415 0.000000 14 O 3.435779 4.176881 1.223647 0.000000 15 O 1.438906 2.080505 1.436557 2.158746 0.000000 16 C 3.893543 4.882926 4.229478 5.327271 4.662849 17 H 4.667546 5.513647 5.238698 6.328831 5.578163 18 C 4.380473 5.492994 3.888961 4.791417 4.734931 19 H 5.358681 6.428749 4.716009 5.478952 5.657517 20 C 1.503534 2.462018 2.346612 3.466024 2.242689 21 H 2.330366 2.990680 3.378121 4.443469 3.274875 22 C 2.321821 3.360674 1.487845 2.474933 2.207061 23 H 3.306237 4.297716 2.391410 3.136467 3.280529 16 17 18 19 20 16 C 0.000000 17 H 1.090274 0.000000 18 C 1.415246 2.186535 0.000000 19 H 2.182170 2.532523 1.090348 0.000000 20 C 2.680560 3.451022 3.084934 3.975707 0.000000 21 H 2.344343 2.806902 3.045031 3.785339 1.092363 22 C 2.996666 3.920857 2.745755 3.538974 1.335954 23 H 2.711334 3.528247 2.136327 2.680791 2.014265 21 22 23 21 H 0.000000 22 C 2.125462 0.000000 23 H 2.327647 1.088705 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 -1.299448 -1.402666 0.180707 2 6 0 -1.596669 1.283402 -0.156056 3 1 0 -1.649199 2.384266 -0.264697 4 1 0 -1.156797 -2.487462 0.359716 5 6 0 -1.363261 0.880681 1.276295 6 1 0 -0.519506 1.423873 1.771834 7 1 0 -2.315353 1.220055 1.775445 8 6 0 -1.214325 -0.617138 1.466540 9 1 0 -0.301121 -0.845214 2.071561 10 1 0 -2.102952 -1.001742 2.042311 11 6 0 1.550226 -1.151856 0.143608 12 8 0 2.504341 -1.897062 -0.059479 13 6 0 1.300452 1.238294 0.017116 14 8 0 1.978313 2.245911 -0.132961 15 8 0 2.185767 0.133687 0.261570 16 6 0 -2.240150 -0.953258 -0.724314 17 1 0 -2.871089 -1.660470 -1.263260 18 6 0 -2.393690 0.442428 -0.901538 19 1 0 -3.097724 0.834168 -1.636205 20 6 0 0.434233 -0.785714 -0.795069 21 1 0 -0.081652 -1.448742 -1.493290 22 6 0 0.350173 0.543981 -0.893148 23 1 0 -0.417220 0.852055 -1.601299 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3195200 0.7793516 0.6153948 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.7175149635 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999720 0.018376 0.003348 -0.014523 Ang= 2.71 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) = 0.919920511556E-01 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0020 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 -0.030192018 -0.007658129 0.041359912 2 6 -0.033920648 0.011324528 0.042382150 3 1 0.007255427 -0.003275792 -0.008747938 4 1 0.006188597 0.002400469 -0.007574205 5 6 0.000195050 0.000114823 -0.006724723 6 1 0.001355913 0.001482422 -0.004322270 7 1 0.001016281 -0.000303328 0.006111784 8 6 0.001698547 -0.001523696 -0.006032918 9 1 0.001445343 -0.001428146 -0.004036657 10 1 0.000922470 0.000422811 0.005881575 11 6 0.061881599 0.058736686 -0.083881372 12 8 -0.019810692 -0.051643433 0.022974381 13 6 0.055550897 -0.046797937 -0.084616099 14 8 -0.018500465 0.023707989 0.027189342 15 8 -0.004137331 0.015236243 0.080668180 16 6 -0.010981506 0.009183474 0.002117751 17 1 0.001408709 -0.001669875 -0.011207212 18 6 -0.008697372 -0.009832701 0.000744366 19 1 0.000342716 0.001661502 -0.008682172 20 6 -0.024322854 -0.076501620 0.018418636 21 1 0.019274652 -0.014300993 -0.012799328 22 6 -0.033967503 0.061815478 0.010907161 23 1 0.025994186 0.028849224 -0.020130342 ------------------------------------------------------------------- Cartesian Forces: Max 0.084616099 RMS 0.029503483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055969605 RMS 0.011781876 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 --- -0.01950 0.00091 0.00211 0.00399 0.00693 Eigenvalues --- 0.01165 0.01385 0.01591 0.01783 0.01878 Eigenvalues --- 0.02094 0.02629 0.03003 0.03077 0.03189 Eigenvalues --- 0.03253 0.03484 0.03853 0.04171 0.04206 Eigenvalues --- 0.04440 0.04724 0.05225 0.05547 0.06194 Eigenvalues --- 0.06990 0.07425 0.07633 0.08863 0.09381 Eigenvalues --- 0.09798 0.09995 0.11244 0.11708 0.12000 Eigenvalues --- 0.13104 0.13307 0.15671 0.18319 0.20589 Eigenvalues --- 0.29340 0.30186 0.31679 0.32113 0.32118 Eigenvalues --- 0.32665 0.33330 0.33483 0.36164 0.37299 Eigenvalues --- 0.38479 0.38731 0.39227 0.41154 0.41316 Eigenvalues --- 0.43167 0.48850 0.52745 0.67377 0.76110 Eigenvalues --- 0.94062 1.17274 1.31826 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D84 A46 1 0.42913 0.39678 0.24828 -0.23764 -0.22725 D73 D70 A39 D83 D85 1 -0.20575 -0.20564 -0.17660 0.16227 -0.14430 RFO step: Lambda0=6.897165553D-04 Lambda=-9.11342962D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.848 Iteration 1 RMS(Cart)= 0.05124471 RMS(Int)= 0.00439833 Iteration 2 RMS(Cart)= 0.00367932 RMS(Int)= 0.00200489 Iteration 3 RMS(Cart)= 0.00002408 RMS(Int)= 0.00200479 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00200479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09511 -0.00276 0.00000 -0.00668 -0.00668 2.08843 R2 2.85196 -0.00488 0.00000 -0.01824 -0.01819 2.83378 R3 2.60888 0.01985 0.00000 0.01183 0.01134 2.62023 R4 3.93609 0.03230 0.00000 0.06725 0.06713 4.00322 R5 2.09279 -0.00282 0.00000 -0.00675 -0.00675 2.08604 R6 2.84609 -0.00424 0.00000 -0.01566 -0.01562 2.83047 R7 2.60359 0.01788 0.00000 0.00866 0.00830 2.61189 R8 4.17465 0.03171 0.00000 0.07968 0.08027 4.25491 R9 2.11492 -0.00053 0.00000 0.00111 0.00111 2.11603 R10 2.13029 0.00191 0.00000 0.00336 0.00336 2.13364 R11 2.86705 0.00006 0.00000 -0.00392 -0.00380 2.86325 R12 2.11448 -0.00049 0.00000 0.00119 0.00119 2.11567 R13 2.12885 0.00187 0.00000 0.00334 0.00334 2.13219 R14 2.31976 0.01543 0.00000 -0.00687 -0.00687 2.31289 R15 2.71914 0.02140 0.00000 -0.03110 -0.03138 2.68776 R16 2.84127 0.00703 0.00000 -0.02596 -0.02593 2.81534 R17 2.31236 0.00528 0.00000 -0.00496 -0.00496 2.30740 R18 2.71470 0.00567 0.00000 -0.01663 -0.01693 2.69777 R19 2.81162 0.00223 0.00000 -0.02396 -0.02375 2.78787 R20 2.06032 0.00626 0.00000 0.01038 0.01038 2.07070 R21 2.67443 0.00897 0.00000 -0.00247 -0.00337 2.67106 R22 2.06046 0.00616 0.00000 0.01044 0.01044 2.07089 R23 2.06427 0.00580 0.00000 0.00593 0.00593 2.07020 R24 2.52459 0.05597 0.00000 0.05806 0.05916 2.58374 R25 2.05735 0.00753 0.00000 0.00991 0.00991 2.06726 A1 1.94385 0.00125 0.00000 0.00524 0.00513 1.94897 A2 2.10834 0.00303 0.00000 0.00607 0.00481 2.11315 A3 1.83212 -0.00846 0.00000 -0.03759 -0.03732 1.79480 A4 2.01255 -0.00061 0.00000 0.01981 0.02001 2.03256 A5 1.77014 0.00027 0.00000 0.00991 0.00958 1.77972 A6 1.73516 0.00271 0.00000 -0.01587 -0.01594 1.71922 A7 1.94599 0.00087 0.00000 0.00298 0.00315 1.94914 A8 2.12497 0.00342 0.00000 0.00905 0.00765 2.13261 A9 1.91962 -0.00856 0.00000 -0.04588 -0.04591 1.87371 A10 2.02754 -0.00077 0.00000 0.01581 0.01587 2.04341 A11 1.66217 -0.00006 0.00000 0.02031 0.02021 1.68238 A12 1.69609 0.00280 0.00000 -0.01394 -0.01387 1.68221 A13 1.99123 -0.00677 0.00000 -0.02666 -0.02656 1.96467 A14 1.78208 0.00375 0.00000 0.02861 0.02884 1.81093 A15 1.98062 0.00525 0.00000 0.00232 0.00197 1.98259 A16 1.86980 0.00009 0.00000 -0.00393 -0.00377 1.86603 A17 1.92797 0.00189 0.00000 0.01076 0.01094 1.93891 A18 1.90138 -0.00449 0.00000 -0.01017 -0.01042 1.89096 A19 1.98393 0.00436 0.00000 -0.00204 -0.00237 1.98156 A20 1.98299 -0.00634 0.00000 -0.02289 -0.02266 1.96034 A21 1.78571 0.00391 0.00000 0.02767 0.02774 1.81346 A22 1.92746 0.00235 0.00000 0.01069 0.01067 1.93813 A23 1.90043 -0.00456 0.00000 -0.00847 -0.00848 1.89195 A24 1.87322 0.00000 0.00000 -0.00391 -0.00378 1.86944 A25 1.78506 0.01322 0.00000 0.06292 0.05314 1.83820 A26 2.24139 0.02620 0.00000 0.06549 0.05578 2.29717 A27 1.73296 0.01961 0.00000 0.08537 0.07979 1.81275 A28 1.88878 -0.00529 0.00000 0.03108 0.02145 1.91023 A29 2.29568 0.02008 0.00000 0.05566 0.04698 2.34266 A30 1.71014 0.02791 0.00000 0.09118 0.08664 1.79679 A31 1.98321 -0.01045 0.00000 -0.04849 -0.04744 1.93577 A32 2.10275 0.00317 0.00000 0.00965 0.00960 2.11235 A33 2.06808 -0.00121 0.00000 -0.00672 -0.00685 2.06123 A34 2.11181 -0.00194 0.00000 -0.00222 -0.00227 2.10955 A35 2.06172 -0.00113 0.00000 -0.00376 -0.00372 2.05799 A36 2.11625 0.00175 0.00000 0.00278 0.00271 2.11896 A37 2.10452 -0.00060 0.00000 0.00045 0.00036 2.10488 A38 1.82678 0.00297 0.00000 -0.03106 -0.03131 1.79547 A39 1.29384 0.00787 0.00000 0.07817 0.07777 1.37161 A40 1.85129 -0.00695 0.00000 0.00105 0.00144 1.85273 A41 2.21652 -0.00061 0.00000 -0.02087 -0.02149 2.19504 A42 1.91231 -0.00692 0.00000 -0.02064 -0.02033 1.89198 A43 2.12643 0.00678 0.00000 0.02922 0.02775 2.15418 A44 1.77474 0.00503 0.00000 -0.01888 -0.01986 1.75489 A45 1.94346 -0.00726 0.00000 -0.03172 -0.03228 1.91118 A46 1.04851 0.00878 0.00000 0.10281 0.10552 1.15403 A47 1.95991 -0.01289 0.00000 -0.03727 -0.03802 1.92189 A48 2.36898 0.00093 0.00000 -0.03898 -0.04388 2.32510 A49 1.95385 0.01212 0.00000 0.07823 0.08162 2.03547 D1 3.11290 -0.00224 0.00000 -0.02653 -0.02643 3.08647 D2 0.88888 -0.00379 0.00000 -0.01945 -0.01951 0.86937 D3 -1.12437 -0.00325 0.00000 -0.02082 -0.02074 -1.14511 D4 -0.68323 0.00369 0.00000 0.01532 0.01539 -0.66785 D5 -2.90725 0.00214 0.00000 0.02239 0.02231 -2.88494 D6 1.36268 0.00268 0.00000 0.02103 0.02108 1.38377 D7 1.17157 0.00677 0.00000 0.00929 0.00931 1.18088 D8 -1.05245 0.00522 0.00000 0.01636 0.01623 -1.03622 D9 -3.06570 0.00577 0.00000 0.01500 0.01501 -3.05070 D10 0.02061 -0.00066 0.00000 0.00544 0.00562 0.02623 D11 3.12708 -0.00016 0.00000 0.02827 0.02883 -3.12728 D12 -2.40016 -0.00629 0.00000 -0.04109 -0.04134 -2.44150 D13 0.70631 -0.00580 0.00000 -0.01826 -0.01813 0.68817 D14 2.00703 -0.00789 0.00000 -0.05021 -0.04992 1.95711 D15 -1.16968 -0.00740 0.00000 -0.02738 -0.02672 -1.19640 D16 -1.00628 -0.00747 0.00000 -0.04788 -0.04677 -1.05305 D17 1.17381 -0.00765 0.00000 -0.05519 -0.05502 1.11880 D18 -3.02787 0.00198 0.00000 -0.01121 -0.01113 -3.03901 D19 1.01891 -0.00900 0.00000 -0.05158 -0.05067 0.96824 D20 -3.08418 -0.00918 0.00000 -0.05889 -0.05892 3.14009 D21 -1.00268 0.00045 0.00000 -0.01491 -0.01503 -1.01772 D22 3.08538 -0.00870 0.00000 -0.03265 -0.03173 3.05364 D23 -1.01771 -0.00888 0.00000 -0.03996 -0.03998 -1.05769 D24 1.06379 0.00075 0.00000 0.00402 0.00390 1.06769 D25 -0.86210 0.00439 0.00000 0.02241 0.02231 -0.83978 D26 1.14866 0.00369 0.00000 0.02285 0.02260 1.17125 D27 -3.09121 0.00304 0.00000 0.02896 0.02866 -3.06255 D28 2.88236 -0.00192 0.00000 -0.02041 -0.02019 2.86216 D29 -1.39007 -0.00261 0.00000 -0.01997 -0.01991 -1.40998 D30 0.65324 -0.00326 0.00000 -0.01385 -0.01385 0.63940 D31 1.12564 -0.00490 0.00000 -0.01810 -0.01826 1.10739 D32 3.13640 -0.00560 0.00000 -0.01766 -0.01797 3.11843 D33 -1.10347 -0.00625 0.00000 -0.01154 -0.01191 -1.11538 D34 3.11510 0.00039 0.00000 -0.02794 -0.02858 3.08652 D35 0.01354 -0.00014 0.00000 -0.01270 -0.01302 0.00052 D36 -0.69576 0.00623 0.00000 0.01775 0.01753 -0.67824 D37 2.48586 0.00571 0.00000 0.03300 0.03308 2.51895 D38 1.04014 0.00745 0.00000 0.03685 0.03650 1.07664 D39 -2.06141 0.00692 0.00000 0.05210 0.05205 -2.00936 D40 1.06884 0.00875 0.00000 0.04832 0.04804 1.11689 D41 -3.12364 -0.00681 0.00000 -0.02064 -0.01952 3.14003 D42 -1.31253 0.01343 0.00000 0.11456 0.11178 -1.20075 D43 -0.94079 0.01016 0.00000 0.04849 0.04854 -0.89225 D44 1.14991 -0.00540 0.00000 -0.02047 -0.01902 1.13089 D45 2.96102 0.01483 0.00000 0.11473 0.11228 3.07330 D46 -2.98724 0.01049 0.00000 0.03084 0.03098 -2.95626 D47 -0.89654 -0.00507 0.00000 -0.03812 -0.03659 -0.93312 D48 0.91457 0.01516 0.00000 0.09708 0.09471 1.00929 D49 0.02196 -0.00010 0.00000 -0.00154 -0.00164 0.02032 D50 2.27449 -0.00314 0.00000 -0.02545 -0.02551 2.24898 D51 -1.95608 -0.00450 0.00000 -0.02907 -0.02905 -1.98513 D52 -2.23957 0.00315 0.00000 0.02387 0.02379 -2.21578 D53 0.01296 0.00011 0.00000 -0.00004 -0.00008 0.01288 D54 2.06558 -0.00125 0.00000 -0.00366 -0.00362 2.06196 D55 1.99429 0.00464 0.00000 0.02849 0.02834 2.02262 D56 -2.03637 0.00160 0.00000 0.00459 0.00447 -2.03191 D57 0.01625 0.00024 0.00000 0.00096 0.00092 0.01717 D58 2.76479 0.00926 0.00000 -0.00074 0.00407 2.76886 D59 0.44616 -0.03419 0.00000 -0.13835 -0.13785 0.30831 D60 2.10711 -0.02288 0.00000 -0.10950 -0.11184 1.99527 D61 0.69365 -0.03485 0.00000 -0.18259 -0.18353 0.51011 D62 -2.19733 -0.03241 0.00000 -0.13290 -0.13344 -2.33078 D63 -2.18855 0.02770 0.00000 0.09242 0.09421 -2.09434 D64 2.68117 0.01573 0.00000 0.01933 0.02252 2.70369 D65 -0.20980 0.01817 0.00000 0.06902 0.07261 -0.13720 D66 -2.90020 -0.00830 0.00000 -0.01350 -0.01629 -2.91648 D67 -0.47976 0.03117 0.00000 0.13182 0.13165 -0.34811 D68 -1.73414 0.01213 0.00000 0.06369 0.06665 -1.66748 D69 2.47001 0.02373 0.00000 0.12938 0.13058 2.60059 D70 -0.70744 0.03019 0.00000 0.21055 0.21005 -0.49739 D71 2.40069 -0.02679 0.00000 -0.13002 -0.13192 2.26878 D72 0.32165 -0.01519 0.00000 -0.06433 -0.06799 0.25366 D73 -2.85579 -0.00873 0.00000 0.01684 0.01148 -2.84431 D74 -0.00355 -0.00011 0.00000 0.00176 0.00179 -0.00177 D75 3.09829 0.00047 0.00000 -0.01332 -0.01358 3.08471 D76 3.10273 0.00050 0.00000 0.02496 0.02520 3.12793 D77 -0.07862 0.00107 0.00000 0.00987 0.00984 -0.06878 D78 -0.08816 0.00264 0.00000 0.01949 0.01850 -0.06966 D79 1.88905 -0.00335 0.00000 -0.04580 -0.04469 1.84437 D80 -1.22556 -0.00811 0.00000 -0.10494 -0.10722 -1.33278 D81 -2.05097 0.00589 0.00000 0.06434 0.06273 -1.98824 D82 -0.07376 -0.00011 0.00000 -0.00094 -0.00046 -0.07421 D83 3.09481 -0.00487 0.00000 -0.06008 -0.06299 3.03182 D84 1.32593 0.00929 0.00000 0.11900 0.11952 1.44545 D85 -2.98004 0.00329 0.00000 0.05371 0.05633 -2.92371 D86 0.18853 -0.00147 0.00000 -0.00542 -0.00620 0.18232 Item Value Threshold Converged? Maximum Force 0.055970 0.000450 NO RMS Force 0.011782 0.000300 NO Maximum Displacement 0.228272 0.001800 NO RMS Displacement 0.051033 0.001200 NO Predicted change in Energy=-6.206467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432619 -1.275209 0.095681 2 6 0 -1.440891 1.437517 0.027011 3 1 0 -1.347802 2.537451 0.020088 4 1 0 -1.379760 -2.377553 0.153964 5 6 0 -1.243468 0.874205 1.400753 6 1 0 -0.332906 1.284845 1.906816 7 1 0 -2.138004 1.251851 1.976945 8 6 0 -1.254121 -0.640352 1.442457 9 1 0 -0.355839 -1.034037 1.982388 10 1 0 -2.162683 -0.974305 2.022171 11 6 0 1.415475 -1.297491 0.059427 12 8 0 2.240041 -2.193361 -0.065084 13 6 0 1.440020 1.048639 0.133744 14 8 0 2.189508 2.009129 0.215136 15 8 0 2.164492 -0.145840 0.427686 16 6 0 -2.311747 -0.645759 -0.772356 17 1 0 -2.993368 -1.225596 -1.404727 18 6 0 -2.314604 0.767247 -0.808281 19 1 0 -2.954240 1.305985 -1.516490 20 6 0 0.381566 -0.767666 -0.873234 21 1 0 -0.129039 -1.340233 -1.655263 22 6 0 0.449542 0.597858 -0.862345 23 1 0 -0.182211 1.125904 -1.582609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713608 0.000000 3 H 3.814352 1.103887 0.000000 4 H 1.105148 3.817672 4.916931 0.000000 5 C 2.521701 1.497820 2.164142 3.485253 0.000000 6 H 3.323170 2.187374 2.481689 4.193037 1.119754 7 H 3.228430 2.079106 2.471129 4.131679 1.129074 8 C 1.499571 2.521093 3.482864 2.166534 1.515168 9 H 2.185700 3.333080 4.194060 2.489294 2.183477 10 H 2.082043 3.212247 4.123687 2.464198 2.155947 11 C 2.848411 3.954762 4.726946 2.998134 3.685837 12 O 3.789100 5.171172 5.938051 3.631097 4.867594 13 C 3.695102 2.908998 3.162504 4.437382 2.972684 14 O 4.890905 3.679936 3.581861 5.655652 3.805137 15 O 3.784826 3.958073 4.438738 4.197283 3.688027 16 C 1.386565 2.395291 3.419061 2.173887 2.859006 17 H 2.165553 3.398857 4.347241 2.521954 3.916891 18 C 2.401390 1.382154 2.180487 3.419008 2.457357 19 H 3.402497 2.165623 2.541303 4.340260 3.409323 20 C 2.118410 2.999104 3.835691 2.597911 3.241526 21 H 2.183885 3.502414 4.396432 2.431797 3.935089 22 C 2.822892 2.251603 2.787678 3.637623 2.839764 23 H 3.185203 2.066944 2.433044 4.089501 3.176487 6 7 8 9 10 6 H 0.000000 7 H 1.806761 0.000000 8 C 2.184182 2.155774 0.000000 9 H 2.320227 2.898522 1.119564 0.000000 10 H 2.909493 2.226753 1.128307 1.808269 0.000000 11 C 3.624657 4.775273 3.077555 2.627687 4.093901 12 O 4.754614 5.933519 4.110193 3.503536 5.022620 13 C 2.518500 4.030005 3.438578 3.313628 4.542899 14 O 3.122329 4.733371 4.514936 4.343136 5.577438 15 O 3.235997 4.781758 3.600169 3.091611 4.685422 16 C 3.849806 3.345111 2.454384 3.400729 2.817720 17 H 4.934236 4.278446 3.387322 4.297185 3.535083 18 C 3.400998 2.832581 2.858633 3.856063 3.326791 19 H 4.311712 3.587933 3.928613 4.946669 4.283504 20 C 3.528732 4.306995 2.837976 2.961300 3.859957 21 H 4.429560 4.893647 3.369201 3.657554 4.218191 22 C 2.958450 3.896751 3.122137 3.377014 4.197123 23 H 3.496292 4.063424 3.663288 4.171894 4.618180 11 12 13 14 15 11 C 0.000000 12 O 1.223926 0.000000 13 C 2.347435 3.345164 0.000000 14 O 3.399575 4.212125 1.221023 0.000000 15 O 1.422302 2.107337 1.427599 2.165570 0.000000 16 C 3.874120 4.859432 4.215182 5.318352 4.661195 17 H 4.646160 5.488149 5.214783 6.320570 5.579169 18 C 4.350810 5.482913 3.881211 4.782957 4.735361 19 H 5.325035 6.429040 4.700960 5.472758 5.664718 20 C 1.489812 2.477830 2.330943 3.487663 2.293008 21 H 2.308140 2.978093 3.371825 4.482442 3.320473 22 C 2.318412 3.410632 1.475278 2.485988 2.271194 23 H 3.334925 4.380377 2.362937 3.104356 3.341501 16 17 18 19 20 16 C 0.000000 17 H 1.095769 0.000000 18 C 1.413465 2.188125 0.000000 19 H 2.185368 2.534348 1.095870 0.000000 20 C 2.697957 3.447080 3.103144 3.980126 0.000000 21 H 2.454798 2.877549 3.152070 3.873433 1.095500 22 C 3.029752 3.933546 2.769859 3.537665 1.367258 23 H 2.886213 3.669305 2.296807 2.778659 2.099205 21 22 23 21 H 0.000000 22 C 2.172480 0.000000 23 H 2.467780 1.093949 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 -1.294315 -1.398406 0.191617 2 6 0 -1.601520 1.280998 -0.108526 3 1 0 -1.629754 2.379607 -0.212588 4 1 0 -1.119576 -2.479214 0.342195 5 6 0 -1.311138 0.866058 1.301072 6 1 0 -0.439376 1.415113 1.739727 7 1 0 -2.227815 1.195267 1.872152 8 6 0 -1.154716 -0.631232 1.472503 9 1 0 -0.206188 -0.877004 2.014089 10 1 0 -2.007244 -1.007902 2.108422 11 6 0 1.537401 -1.118555 0.063118 12 8 0 2.452029 -1.928418 -0.011541 13 6 0 1.306371 1.214002 -0.064371 14 8 0 1.947768 2.252672 -0.090295 15 8 0 2.164154 0.134793 0.306516 16 6 0 -2.257406 -0.946186 -0.697493 17 1 0 -2.886107 -1.649461 -1.255031 18 6 0 -2.415984 0.449604 -0.854035 19 1 0 -3.127372 0.851816 -1.584161 20 6 0 0.429900 -0.787302 -0.876697 21 1 0 -0.033197 -1.478320 -1.589548 22 6 0 0.348019 0.573205 -0.984907 23 1 0 -0.354648 0.964605 -1.726384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3026440 0.7864821 0.6220650 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.4361580713 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.003439 -0.004946 0.000827 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.291783125314E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 1.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029689449 -0.006098212 0.025646626 2 6 -0.029968581 0.005893865 0.028129041 3 1 0.005651750 -0.001330039 -0.008882694 4 1 0.004732875 0.000489713 -0.007484893 5 6 0.001534815 0.000860376 -0.002924433 6 1 0.001391314 0.000161877 -0.002378696 7 1 0.001788430 0.000609342 0.003532292 8 6 0.002641070 -0.001081900 -0.002794945 9 1 0.001486812 -0.000073925 -0.002328987 10 1 0.001685529 -0.000492565 0.003533501 11 6 0.057675297 0.035090908 -0.059866426 12 8 -0.018371877 -0.041765546 0.017091743 13 6 0.053180202 -0.027784285 -0.055754590 14 8 -0.016110189 0.022384720 0.018830787 15 8 -0.018724817 0.013519483 0.053830017 16 6 -0.004385099 0.003021655 0.004972921 17 1 0.004022309 -0.000153521 -0.007601661 18 6 -0.000679373 -0.003317894 0.001762504 19 1 0.002682889 0.000034878 -0.005488143 20 6 -0.021679935 -0.031586295 0.009580218 21 1 0.014244133 -0.007539094 -0.005346451 22 6 -0.035783461 0.022057758 0.003260222 23 1 0.022675357 0.017098702 -0.009317953 ------------------------------------------------------------------- Cartesian Forces: Max 0.059866426 RMS 0.020863532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024931536 RMS 0.007427458 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 --- -0.01698 0.00091 0.00193 0.00371 0.00648 Eigenvalues --- 0.01165 0.01383 0.01663 0.01803 0.01898 Eigenvalues --- 0.02122 0.02784 0.02920 0.03081 0.03242 Eigenvalues --- 0.03299 0.03411 0.03806 0.04141 0.04190 Eigenvalues --- 0.04256 0.04667 0.05198 0.05494 0.06139 Eigenvalues --- 0.06968 0.07426 0.07628 0.08828 0.09074 Eigenvalues --- 0.09574 0.09990 0.10686 0.11238 0.11713 Eigenvalues --- 0.12396 0.13279 0.15549 0.18283 0.20107 Eigenvalues --- 0.29330 0.30116 0.31441 0.32113 0.32118 Eigenvalues --- 0.32664 0.33230 0.33482 0.36165 0.37292 Eigenvalues --- 0.38369 0.38730 0.39220 0.41152 0.41309 Eigenvalues --- 0.43100 0.48603 0.52054 0.67359 0.76066 Eigenvalues --- 0.93555 1.17201 1.31429 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D84 A46 1 -0.44905 -0.41195 -0.23649 0.21682 0.20229 D73 A39 D70 D36 D13 1 0.18050 0.16917 0.16542 -0.15581 0.15222 RFO step: Lambda0=5.813142506D-03 Lambda=-5.83895700D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.05670150 RMS(Int)= 0.00444564 Iteration 2 RMS(Cart)= 0.00304398 RMS(Int)= 0.00163326 Iteration 3 RMS(Cart)= 0.00002740 RMS(Int)= 0.00163309 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00163309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08843 -0.00066 0.00000 -0.00156 -0.00156 2.08687 R2 2.83378 -0.00090 0.00000 0.00132 0.00147 2.83525 R3 2.62023 0.00558 0.00000 0.01784 0.01746 2.63769 R4 4.00322 0.02150 0.00000 -0.06131 -0.06138 3.94184 R5 2.08604 -0.00079 0.00000 -0.00147 -0.00147 2.08458 R6 2.83047 -0.00080 0.00000 0.00129 0.00135 2.83182 R7 2.61189 0.00491 0.00000 0.01745 0.01735 2.62924 R8 4.25491 0.01973 0.00000 -0.09117 -0.09094 4.16397 R9 2.11603 0.00012 0.00000 0.00201 0.00201 2.11804 R10 2.13364 0.00059 0.00000 -0.00155 -0.00155 2.13209 R11 2.86325 0.00169 0.00000 0.00180 0.00208 2.86533 R12 2.11567 0.00010 0.00000 0.00194 0.00194 2.11761 R13 2.13219 0.00060 0.00000 -0.00121 -0.00121 2.13098 R14 2.31289 0.01645 0.00000 -0.00387 -0.00387 2.30901 R15 2.68776 0.01811 0.00000 -0.00098 -0.00143 2.68633 R16 2.81534 0.00861 0.00000 0.00388 0.00430 2.81964 R17 2.30740 0.00897 0.00000 0.00195 0.00195 2.30935 R18 2.69777 0.00436 0.00000 -0.02038 -0.02158 2.67619 R19 2.78787 0.00644 0.00000 0.01382 0.01413 2.80200 R20 2.07070 0.00197 0.00000 0.00316 0.00316 2.07387 R21 2.67106 0.00505 0.00000 -0.02000 -0.02052 2.65054 R22 2.07089 0.00200 0.00000 0.00357 0.00357 2.07446 R23 2.07020 0.00112 0.00000 0.00235 0.00235 2.07255 R24 2.58374 0.02452 0.00000 0.04806 0.04920 2.63294 R25 2.06726 0.00129 0.00000 0.00459 0.00459 2.07185 A1 1.94897 0.00167 0.00000 0.00896 0.00936 1.95834 A2 2.11315 0.00100 0.00000 -0.00394 -0.00437 2.10878 A3 1.79480 -0.00513 0.00000 -0.02317 -0.02350 1.77130 A4 2.03256 0.00125 0.00000 -0.00046 -0.00052 2.03204 A5 1.77972 -0.00137 0.00000 0.02607 0.02583 1.80555 A6 1.71922 0.00026 0.00000 -0.00839 -0.00801 1.71121 A7 1.94914 0.00138 0.00000 0.00982 0.01068 1.95982 A8 2.13261 0.00116 0.00000 -0.00612 -0.00682 2.12579 A9 1.87371 -0.00594 0.00000 -0.04215 -0.04277 1.83094 A10 2.04341 0.00107 0.00000 -0.00258 -0.00283 2.04058 A11 1.68238 -0.00044 0.00000 0.04528 0.04541 1.72780 A12 1.68221 0.00030 0.00000 -0.00091 -0.00079 1.68143 A13 1.96467 -0.00330 0.00000 -0.01741 -0.01743 1.94724 A14 1.81093 0.00251 0.00000 0.02438 0.02452 1.83545 A15 1.98259 0.00180 0.00000 -0.00799 -0.00826 1.97433 A16 1.86603 -0.00022 0.00000 -0.00185 -0.00176 1.86427 A17 1.93891 0.00134 0.00000 0.00270 0.00275 1.94166 A18 1.89096 -0.00219 0.00000 0.00282 0.00262 1.89358 A19 1.98156 0.00152 0.00000 -0.00713 -0.00729 1.97427 A20 1.96034 -0.00295 0.00000 -0.01465 -0.01466 1.94568 A21 1.81346 0.00239 0.00000 0.02122 0.02126 1.83471 A22 1.93813 0.00133 0.00000 0.00082 0.00080 1.93893 A23 1.89195 -0.00216 0.00000 0.00338 0.00325 1.89520 A24 1.86944 -0.00020 0.00000 -0.00125 -0.00117 1.86827 A25 1.83820 0.01368 0.00000 0.05610 0.05092 1.88912 A26 2.29717 0.01019 0.00000 0.03134 0.02593 2.32310 A27 1.81275 0.00429 0.00000 0.04248 0.03923 1.85198 A28 1.91023 0.00161 0.00000 0.05438 0.05197 1.96220 A29 2.34266 0.00741 0.00000 -0.00103 -0.00698 2.33568 A30 1.79679 0.01042 0.00000 0.04877 0.04692 1.84370 A31 1.93577 -0.00150 0.00000 -0.01214 -0.01341 1.92237 A32 2.11235 0.00148 0.00000 0.00169 0.00155 2.11390 A33 2.06123 -0.00026 0.00000 -0.00934 -0.00947 2.05176 A34 2.10955 -0.00120 0.00000 0.00797 0.00782 2.11737 A35 2.05799 0.00011 0.00000 -0.00500 -0.00478 2.05322 A36 2.11896 0.00061 0.00000 -0.00330 -0.00350 2.11546 A37 2.10488 -0.00076 0.00000 0.00734 0.00714 2.11202 A38 1.79547 -0.00095 0.00000 -0.05456 -0.05382 1.74165 A39 1.37161 0.00495 0.00000 0.10787 0.10708 1.47868 A40 1.85273 -0.00310 0.00000 0.01056 0.01010 1.86284 A41 2.19504 -0.00249 0.00000 -0.03131 -0.03153 2.16351 A42 1.89198 -0.00110 0.00000 -0.01452 -0.01433 1.87765 A43 2.15418 0.00319 0.00000 0.02366 0.02012 2.17430 A44 1.75489 -0.00086 0.00000 -0.04072 -0.04041 1.71447 A45 1.91118 -0.00379 0.00000 -0.01863 -0.01898 1.89220 A46 1.15403 0.00735 0.00000 0.15635 0.15711 1.31114 A47 1.92189 -0.00395 0.00000 -0.01910 -0.02087 1.90102 A48 2.32510 -0.00419 0.00000 -0.05727 -0.06250 2.26259 A49 2.03547 0.00799 0.00000 0.07159 0.07057 2.10604 D1 3.08647 -0.00203 0.00000 -0.02763 -0.02735 3.05912 D2 0.86937 -0.00263 0.00000 -0.01022 -0.01023 0.85915 D3 -1.14511 -0.00237 0.00000 -0.01402 -0.01393 -1.15904 D4 -0.66785 0.00390 0.00000 -0.02252 -0.02243 -0.69028 D5 -2.88494 0.00330 0.00000 -0.00511 -0.00531 -2.89025 D6 1.38377 0.00355 0.00000 -0.00890 -0.00902 1.37475 D7 1.18088 0.00387 0.00000 -0.01746 -0.01702 1.16385 D8 -1.03622 0.00327 0.00000 -0.00005 0.00010 -1.03612 D9 -3.05070 0.00352 0.00000 -0.00385 -0.00361 -3.05431 D10 0.02623 0.00025 0.00000 0.00644 0.00650 0.03273 D11 -3.12728 0.00230 0.00000 0.03734 0.03731 -3.08996 D12 -2.44150 -0.00653 0.00000 -0.00411 -0.00410 -2.44560 D13 0.68817 -0.00448 0.00000 0.02679 0.02672 0.71489 D14 1.95711 -0.00549 0.00000 -0.02945 -0.02936 1.92775 D15 -1.19640 -0.00344 0.00000 0.00145 0.00146 -1.19494 D16 -1.05305 -0.00363 0.00000 -0.05312 -0.05181 -1.10486 D17 1.11880 -0.00543 0.00000 -0.06559 -0.06649 1.05231 D18 -3.03901 -0.00085 0.00000 -0.01826 -0.01776 -3.05677 D19 0.96824 -0.00408 0.00000 -0.04216 -0.04100 0.92724 D20 3.14009 -0.00588 0.00000 -0.05462 -0.05568 3.08441 D21 -1.01772 -0.00130 0.00000 -0.00730 -0.00694 -1.02466 D22 3.05364 -0.00307 0.00000 -0.03780 -0.03665 3.01699 D23 -1.05769 -0.00487 0.00000 -0.05026 -0.05133 -1.10903 D24 1.06769 -0.00029 0.00000 -0.00294 -0.00260 1.06508 D25 -0.83978 0.00297 0.00000 0.01007 0.00992 -0.82987 D26 1.17125 0.00261 0.00000 0.01378 0.01352 1.18477 D27 -3.06255 0.00243 0.00000 0.02825 0.02770 -3.03485 D28 2.86216 -0.00313 0.00000 0.01022 0.01044 2.87260 D29 -1.40998 -0.00349 0.00000 0.01393 0.01404 -1.39594 D30 0.63940 -0.00366 0.00000 0.02840 0.02823 0.66762 D31 1.10739 -0.00346 0.00000 -0.01270 -0.01279 1.09460 D32 3.11843 -0.00381 0.00000 -0.00899 -0.00919 3.10923 D33 -1.11538 -0.00399 0.00000 0.00548 0.00500 -1.11038 D34 3.08652 -0.00206 0.00000 -0.03189 -0.03203 3.05449 D35 0.00052 -0.00116 0.00000 -0.01234 -0.01250 -0.01198 D36 -0.67824 0.00480 0.00000 -0.02648 -0.02650 -0.70474 D37 2.51895 0.00569 0.00000 -0.00693 -0.00696 2.51198 D38 1.07664 0.00468 0.00000 0.02421 0.02440 1.10105 D39 -2.00936 0.00558 0.00000 0.04376 0.04394 -1.96542 D40 1.11689 0.00428 0.00000 0.04383 0.04405 1.16094 D41 3.14003 -0.00202 0.00000 -0.00447 -0.00387 3.13615 D42 -1.20075 0.00968 0.00000 0.11395 0.11129 -1.08946 D43 -0.89225 0.00457 0.00000 0.02659 0.02734 -0.86491 D44 1.13089 -0.00173 0.00000 -0.02171 -0.02059 1.11030 D45 3.07330 0.00997 0.00000 0.09671 0.09457 -3.11532 D46 -2.95626 0.00350 0.00000 0.02092 0.02134 -2.93492 D47 -0.93312 -0.00280 0.00000 -0.02738 -0.02658 -0.95971 D48 1.00929 0.00890 0.00000 0.09104 0.08858 1.09786 D49 0.02032 -0.00022 0.00000 -0.00511 -0.00515 0.01517 D50 2.24898 -0.00187 0.00000 -0.03030 -0.03023 2.21875 D51 -1.98513 -0.00266 0.00000 -0.02930 -0.02922 -2.01435 D52 -2.21578 0.00167 0.00000 0.02312 0.02301 -2.19277 D53 0.01288 0.00002 0.00000 -0.00207 -0.00208 0.01080 D54 2.06196 -0.00077 0.00000 -0.00107 -0.00106 2.06090 D55 2.02262 0.00249 0.00000 0.02213 0.02198 2.04460 D56 -2.03191 0.00085 0.00000 -0.00307 -0.00311 -2.03501 D57 0.01717 0.00006 0.00000 -0.00206 -0.00209 0.01508 D58 2.76886 0.00411 0.00000 -0.00206 0.00028 2.76914 D59 0.30831 -0.02197 0.00000 -0.11418 -0.11477 0.19354 D60 1.99527 -0.01986 0.00000 -0.09665 -0.09804 1.89723 D61 0.51011 -0.02493 0.00000 -0.18719 -0.18734 0.32277 D62 -2.33078 -0.02419 0.00000 -0.11503 -0.11488 -2.44566 D63 -2.09434 0.01757 0.00000 0.07864 0.07796 -2.01638 D64 2.70369 0.01250 0.00000 -0.01190 -0.01135 2.69235 D65 -0.13720 0.01325 0.00000 0.06026 0.06112 -0.07608 D66 -2.91648 -0.00212 0.00000 0.01734 0.01114 -2.90535 D67 -0.34811 0.02060 0.00000 0.11777 0.11842 -0.22969 D68 -1.66748 0.01151 0.00000 0.05722 0.05934 -1.60815 D69 2.60059 0.01772 0.00000 0.10568 0.10628 2.70686 D70 -0.49739 0.02171 0.00000 0.24681 0.24127 -0.25612 D71 2.26878 -0.01757 0.00000 -0.12186 -0.12198 2.14680 D72 0.25366 -0.01136 0.00000 -0.07340 -0.07504 0.17862 D73 -2.84431 -0.00737 0.00000 0.06773 0.05995 -2.78436 D74 -0.00177 -0.00019 0.00000 -0.00169 -0.00159 -0.00336 D75 3.08471 -0.00103 0.00000 -0.02142 -0.02144 3.06327 D76 3.12793 0.00188 0.00000 0.02912 0.02924 -3.12601 D77 -0.06878 0.00104 0.00000 0.00938 0.00940 -0.05939 D78 -0.06966 0.00183 0.00000 0.01529 0.01502 -0.05464 D79 1.84437 -0.00314 0.00000 -0.05203 -0.05102 1.79334 D80 -1.33278 -0.00667 0.00000 -0.17022 -0.17521 -1.50799 D81 -1.98824 0.00481 0.00000 0.07874 0.07744 -1.91080 D82 -0.07421 -0.00016 0.00000 0.01143 0.01140 -0.06281 D83 3.03182 -0.00370 0.00000 -0.10677 -0.11278 2.91904 D84 1.44545 0.00670 0.00000 0.16019 0.16140 1.60685 D85 -2.92371 0.00173 0.00000 0.09288 0.09536 -2.82835 D86 0.18232 -0.00180 0.00000 -0.02532 -0.02882 0.15350 Item Value Threshold Converged? Maximum Force 0.024932 0.000450 NO RMS Force 0.007427 0.000300 NO Maximum Displacement 0.229109 0.001800 NO RMS Displacement 0.056603 0.001200 NO Predicted change in Energy=-3.272237D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413992 -1.275595 0.095988 2 6 0 -1.407993 1.417519 0.033834 3 1 0 -1.287617 2.513648 0.004435 4 1 0 -1.339198 -2.376907 0.128381 5 6 0 -1.213305 0.861099 1.411550 6 1 0 -0.288224 1.270312 1.894252 7 1 0 -2.090040 1.242586 2.010518 8 6 0 -1.228214 -0.654629 1.449106 9 1 0 -0.315687 -1.054310 1.962206 10 1 0 -2.120131 -0.990487 2.051866 11 6 0 1.349095 -1.270791 0.062442 12 8 0 2.121496 -2.217523 0.053510 13 6 0 1.394375 1.054975 0.103268 14 8 0 2.088473 2.051249 0.241438 15 8 0 2.054221 -0.125651 0.523133 16 6 0 -2.320622 -0.645100 -0.757695 17 1 0 -3.000256 -1.227129 -1.393087 18 6 0 -2.314158 0.757121 -0.789906 19 1 0 -2.951117 1.309611 -1.492839 20 6 0 0.339100 -0.769686 -0.914867 21 1 0 -0.076746 -1.373874 -1.730268 22 6 0 0.412186 0.621679 -0.919536 23 1 0 -0.084302 1.205110 -1.703848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.693838 0.000000 3 H 3.792456 1.103111 0.000000 4 H 1.104324 3.796227 4.892398 0.000000 5 C 2.517229 1.498535 2.171730 3.485263 0.000000 6 H 3.314024 2.176398 2.473070 4.186294 1.120817 7 H 3.234765 2.098349 2.506760 4.148124 1.128255 8 C 1.500347 2.515773 3.482612 2.173218 1.516267 9 H 2.176698 3.319893 4.184237 2.481886 2.185802 10 H 2.098899 3.221504 4.142948 2.496360 2.158868 11 C 2.763295 3.850891 4.612765 2.907708 3.595962 12 O 3.659059 5.066676 5.831676 3.465172 4.737413 13 C 3.649457 2.826574 3.054599 4.387582 2.923899 14 O 4.832837 3.559492 3.415841 5.600918 3.699642 15 O 3.678768 3.822004 4.289852 4.091367 3.526994 16 C 1.395807 2.390357 3.409638 2.178871 2.863636 17 H 2.176218 3.400818 4.345068 2.529025 3.926815 18 C 2.393124 1.391333 2.184068 3.408216 2.463554 19 H 3.401531 2.173386 2.541411 4.337862 3.414180 20 C 2.085931 2.955711 3.777778 2.547198 3.237536 21 H 2.265634 3.560358 4.425860 2.460576 4.019688 22 C 2.822387 2.203480 2.706030 3.627258 2.851929 23 H 3.340866 2.194724 2.465456 4.214579 3.331470 6 7 8 9 10 6 H 0.000000 7 H 1.805775 0.000000 8 C 2.187952 2.158090 0.000000 9 H 2.325777 2.902825 1.120590 0.000000 10 H 2.914093 2.233658 1.127669 1.807798 0.000000 11 C 3.534622 4.683985 2.990822 2.535245 4.008979 12 O 4.621697 5.791310 3.951061 3.306969 4.846695 13 C 2.466807 3.976675 3.407638 3.290751 4.509180 14 O 2.998391 4.609072 4.447544 4.287834 5.499287 15 O 3.052169 4.610779 3.451322 2.924004 4.528817 16 C 3.851268 3.358501 2.462401 3.403686 2.837802 17 H 4.939527 4.302617 3.397933 4.300555 3.563470 18 C 3.401835 2.851014 2.861030 3.853478 3.341774 19 H 4.308704 3.608248 3.934676 4.946812 4.306497 20 C 3.527929 4.302073 2.838676 2.964340 3.859803 21 H 4.491502 4.989257 3.457110 3.713971 4.315894 22 C 2.971313 3.902803 3.151244 3.412209 4.223853 23 H 3.604464 4.221481 3.835139 4.312595 4.803190 11 12 13 14 15 11 C 0.000000 12 O 1.221877 0.000000 13 C 2.326565 3.352674 0.000000 14 O 3.408030 4.273034 1.222058 0.000000 15 O 1.421543 2.144994 1.416179 2.195317 0.000000 16 C 3.811947 4.781525 4.175250 5.263904 4.587985 17 H 4.586647 5.413490 5.172993 6.270135 5.516602 18 C 4.272979 5.406930 3.826185 4.703360 4.646084 19 H 5.250638 6.368930 4.636345 5.381005 5.583684 20 C 1.492089 2.492172 2.340853 3.514971 2.329005 21 H 2.292915 2.953960 3.380142 4.506359 3.343187 22 C 2.328846 3.453929 1.482756 2.490275 2.309995 23 H 3.362216 4.434893 2.339807 3.036617 3.362091 16 17 18 19 20 16 C 0.000000 17 H 1.097444 0.000000 18 C 1.402606 2.184446 0.000000 19 H 2.181480 2.539175 1.097759 0.000000 20 C 2.667274 3.404298 3.063745 3.934851 0.000000 21 H 2.551860 2.946546 3.229773 3.939475 1.096745 22 C 3.016482 3.909872 2.732782 3.480479 1.393291 23 H 3.052804 3.809875 2.451171 2.876469 2.168313 21 22 23 21 H 0.000000 22 C 2.208750 0.000000 23 H 2.579131 1.096375 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 -1.255540 -1.390044 0.171500 2 6 0 -1.527466 1.280285 -0.056891 3 1 0 -1.521129 2.378551 -0.159972 4 1 0 -1.067262 -2.473922 0.267899 5 6 0 -1.215579 0.838788 1.340754 6 1 0 -0.316496 1.368836 1.749325 7 1 0 -2.099047 1.170541 1.959125 8 6 0 -1.073879 -0.665088 1.472454 9 1 0 -0.103282 -0.937374 1.961865 10 1 0 -1.898987 -1.046805 2.139632 11 6 0 1.488327 -1.113773 -0.003620 12 8 0 2.352225 -1.977814 0.006355 13 6 0 1.297564 1.202576 -0.108712 14 8 0 1.891737 2.269685 -0.067960 15 8 0 2.092666 0.123689 0.348868 16 6 0 -2.259077 -0.910667 -0.671938 17 1 0 -2.903413 -1.598139 -1.234606 18 6 0 -2.397334 0.480031 -0.790876 19 1 0 -3.118176 0.918705 -1.493036 20 6 0 0.389762 -0.781326 -0.957016 21 1 0 0.001787 -1.476643 -1.711244 22 6 0 0.320051 0.607026 -1.051238 23 1 0 -0.267993 1.084922 -1.843613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2779388 0.8199121 0.6431091 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 468.1201991480 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.008122 -0.006757 0.003814 Ang= -1.29 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) = -0.433044912558E-02 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010545656 -0.005494616 0.017152117 2 6 -0.012337780 0.002964594 0.021205583 3 1 0.004368795 -0.001125468 -0.007560934 4 1 0.002784429 0.000044472 -0.005976436 5 6 0.001203596 0.001142559 -0.002708114 6 1 0.001008134 -0.000515797 -0.001361809 7 1 0.001583508 0.000661421 0.002091329 8 6 0.002078426 -0.001154008 -0.002661053 9 1 0.001121513 0.000474169 -0.001530444 10 1 0.001603713 -0.000511058 0.002231504 11 6 0.049296773 0.028202411 -0.048472465 12 8 -0.017104077 -0.028002076 0.014951639 13 6 0.040637008 -0.018658283 -0.046347719 14 8 -0.014249191 0.011890523 0.014922474 15 8 -0.019661235 0.008051195 0.035345890 16 6 -0.006371469 0.007910433 0.000846782 17 1 0.003687571 0.000285623 -0.005265549 18 6 -0.002078616 -0.007571330 -0.002575545 19 1 0.002429967 -0.000385444 -0.003569544 20 6 -0.025143769 -0.018509244 0.016455418 21 1 0.011427932 -0.002818472 -0.002494980 22 6 -0.034520591 0.015599845 0.009010776 23 1 0.018781021 0.007518549 -0.003688920 ------------------------------------------------------------------- Cartesian Forces: Max 0.049296773 RMS 0.016180488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018754716 RMS 0.004811725 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 --- -0.02571 0.00091 0.00179 0.00438 0.00639 Eigenvalues --- 0.01165 0.01379 0.01620 0.01803 0.01866 Eigenvalues --- 0.02089 0.02759 0.02865 0.03087 0.03245 Eigenvalues --- 0.03322 0.03733 0.03813 0.03955 0.04204 Eigenvalues --- 0.04440 0.04650 0.05183 0.05444 0.06246 Eigenvalues --- 0.06945 0.07425 0.07622 0.08273 0.08879 Eigenvalues --- 0.09217 0.09642 0.10062 0.11223 0.11671 Eigenvalues --- 0.12007 0.13250 0.15728 0.18251 0.19554 Eigenvalues --- 0.29316 0.30026 0.31196 0.32112 0.32117 Eigenvalues --- 0.32662 0.33071 0.33480 0.36160 0.37283 Eigenvalues --- 0.38291 0.38726 0.39212 0.41151 0.41287 Eigenvalues --- 0.42910 0.48331 0.51630 0.67342 0.75964 Eigenvalues --- 0.93338 1.17162 1.31211 Eigenvectors required to have negative eigenvalues: R8 R4 D84 D80 D61 1 -0.45561 -0.44543 0.21490 -0.21267 -0.18508 A46 D70 A39 D85 D83 1 0.17704 0.17031 0.16313 0.16076 -0.15829 RFO step: Lambda0=9.811019698D-04 Lambda=-3.65741968D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.915 Iteration 1 RMS(Cart)= 0.03892187 RMS(Int)= 0.00285166 Iteration 2 RMS(Cart)= 0.00216748 RMS(Int)= 0.00190908 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00190907 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00190907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08687 -0.00003 0.00000 -0.00156 -0.00156 2.08531 R2 2.83525 -0.00121 0.00000 -0.01654 -0.01607 2.81917 R3 2.63769 0.00728 0.00000 -0.00642 -0.00626 2.63144 R4 3.94184 0.00581 0.00000 0.13745 0.13707 4.07891 R5 2.08458 -0.00044 0.00000 -0.00293 -0.00293 2.08165 R6 2.83182 -0.00123 0.00000 -0.01669 -0.01651 2.81531 R7 2.62924 0.00646 0.00000 -0.00745 -0.00743 2.62181 R8 4.16397 0.00489 0.00000 0.13675 0.13652 4.30049 R9 2.11804 0.00006 0.00000 0.00172 0.00172 2.11976 R10 2.13209 0.00010 0.00000 0.00012 0.00012 2.13221 R11 2.86533 0.00131 0.00000 0.01015 0.01097 2.87630 R12 2.11761 0.00004 0.00000 0.00163 0.00163 2.11924 R13 2.13098 0.00008 0.00000 0.00009 0.00009 2.13107 R14 2.30901 0.01077 0.00000 0.00028 0.00028 2.30929 R15 2.68633 0.00810 0.00000 -0.03318 -0.03322 2.65311 R16 2.81964 0.00210 0.00000 -0.00780 -0.00792 2.81172 R17 2.30935 0.00329 0.00000 -0.00444 -0.00444 2.30492 R18 2.67619 0.00121 0.00000 0.00125 0.00139 2.67758 R19 2.80200 -0.00115 0.00000 -0.01893 -0.01889 2.78312 R20 2.07387 0.00061 0.00000 0.00236 0.00236 2.07622 R21 2.65054 -0.00172 0.00000 0.01087 0.01107 2.66161 R22 2.07446 0.00068 0.00000 0.00268 0.00268 2.07715 R23 2.07255 -0.00093 0.00000 -0.01153 -0.01153 2.06102 R24 2.63294 0.01099 0.00000 0.00580 0.00474 2.63768 R25 2.07185 -0.00186 0.00000 -0.01292 -0.01292 2.05893 A1 1.95834 0.00148 0.00000 0.02558 0.02360 1.98193 A2 2.10878 -0.00008 0.00000 0.00229 -0.00014 2.10864 A3 1.77130 -0.00275 0.00000 -0.02838 -0.02788 1.74343 A4 2.03204 0.00176 0.00000 0.04088 0.03830 2.07034 A5 1.80555 -0.00167 0.00000 -0.05284 -0.05220 1.75335 A6 1.71121 -0.00067 0.00000 -0.02981 -0.02887 1.68234 A7 1.95982 0.00148 0.00000 0.02980 0.02775 1.98757 A8 2.12579 -0.00016 0.00000 -0.00006 -0.00359 2.12220 A9 1.83094 -0.00403 0.00000 -0.05864 -0.05835 1.77259 A10 2.04058 0.00180 0.00000 0.03883 0.03631 2.07689 A11 1.72780 -0.00063 0.00000 -0.03045 -0.03001 1.69779 A12 1.68143 -0.00058 0.00000 -0.02692 -0.02607 1.65536 A13 1.94724 -0.00160 0.00000 -0.01093 -0.01065 1.93659 A14 1.83545 0.00162 0.00000 0.01490 0.01514 1.85059 A15 1.97433 0.00069 0.00000 0.00794 0.00712 1.98145 A16 1.86427 -0.00020 0.00000 -0.00346 -0.00355 1.86072 A17 1.94166 0.00044 0.00000 -0.00274 -0.00262 1.93904 A18 1.89358 -0.00092 0.00000 -0.00526 -0.00503 1.88856 A19 1.97427 0.00057 0.00000 0.00633 0.00581 1.98008 A20 1.94568 -0.00147 0.00000 -0.00806 -0.00783 1.93785 A21 1.83471 0.00158 0.00000 0.01302 0.01313 1.84785 A22 1.93893 0.00052 0.00000 -0.00291 -0.00297 1.93597 A23 1.89520 -0.00101 0.00000 -0.00483 -0.00456 1.89064 A24 1.86827 -0.00018 0.00000 -0.00317 -0.00324 1.86504 A25 1.88912 0.00877 0.00000 0.08504 0.08410 1.97322 A26 2.32310 0.00506 0.00000 -0.03103 -0.03925 2.28385 A27 1.85198 0.00180 0.00000 0.05998 0.05587 1.90785 A28 1.96220 -0.00033 0.00000 0.04184 0.03748 1.99968 A29 2.33568 0.00483 0.00000 -0.00339 -0.01058 2.32510 A30 1.84370 0.00624 0.00000 0.05956 0.05457 1.89827 A31 1.92237 -0.00182 0.00000 -0.04876 -0.04996 1.87241 A32 2.11390 0.00098 0.00000 0.00438 0.00420 2.11809 A33 2.05176 -0.00039 0.00000 0.00433 0.00368 2.05544 A34 2.11737 -0.00063 0.00000 -0.00950 -0.00965 2.10772 A35 2.05322 -0.00004 0.00000 0.00841 0.00786 2.06108 A36 2.11546 0.00045 0.00000 0.00065 0.00080 2.11626 A37 2.11202 -0.00047 0.00000 -0.01070 -0.01054 2.10147 A38 1.74165 -0.00030 0.00000 0.02662 0.02817 1.76983 A39 1.47868 0.00257 0.00000 -0.01770 -0.01729 1.46140 A40 1.86284 -0.00066 0.00000 0.01662 0.01694 1.87978 A41 2.16351 -0.00199 0.00000 -0.00577 -0.00556 2.15795 A42 1.87765 -0.00032 0.00000 -0.01775 -0.01843 1.85922 A43 2.17430 0.00153 0.00000 0.01512 0.01452 2.18881 A44 1.71447 -0.00057 0.00000 0.02954 0.03118 1.74566 A45 1.89220 -0.00200 0.00000 -0.02946 -0.02970 1.86250 A46 1.31114 0.00508 0.00000 0.02172 0.02395 1.33508 A47 1.90102 -0.00211 0.00000 -0.01914 -0.01908 1.88194 A48 2.26259 -0.00372 0.00000 -0.05196 -0.05281 2.20978 A49 2.10604 0.00525 0.00000 0.06551 0.06547 2.17152 D1 3.05912 -0.00162 0.00000 -0.02655 -0.02762 3.03150 D2 0.85915 -0.00159 0.00000 -0.02111 -0.02187 0.83728 D3 -1.15904 -0.00155 0.00000 -0.02080 -0.02159 -1.18062 D4 -0.69028 0.00289 0.00000 0.07330 0.07394 -0.61634 D5 -2.89025 0.00292 0.00000 0.07874 0.07970 -2.81056 D6 1.37475 0.00296 0.00000 0.07905 0.07998 1.45473 D7 1.16385 0.00181 0.00000 0.02307 0.02237 1.18622 D8 -1.03612 0.00185 0.00000 0.02851 0.02813 -1.00799 D9 -3.05431 0.00189 0.00000 0.02882 0.02841 -3.02590 D10 0.03273 0.00028 0.00000 -0.00072 -0.00124 0.03149 D11 -3.08996 0.00249 0.00000 0.04662 0.04616 -3.04380 D12 -2.44560 -0.00529 0.00000 -0.11996 -0.12051 -2.56611 D13 0.71489 -0.00309 0.00000 -0.07262 -0.07311 0.64178 D14 1.92775 -0.00354 0.00000 -0.05460 -0.05407 1.87368 D15 -1.19494 -0.00133 0.00000 -0.00726 -0.00666 -1.20161 D16 -1.10486 -0.00209 0.00000 -0.02911 -0.02912 -1.13399 D17 1.05231 -0.00374 0.00000 -0.03744 -0.03744 1.01487 D18 -3.05677 -0.00142 0.00000 -0.02535 -0.02592 -3.08269 D19 0.92724 -0.00208 0.00000 -0.03007 -0.02957 0.89768 D20 3.08441 -0.00372 0.00000 -0.03841 -0.03788 3.04653 D21 -1.02466 -0.00140 0.00000 -0.02631 -0.02637 -1.05103 D22 3.01699 -0.00093 0.00000 -0.01273 -0.01235 3.00464 D23 -1.10903 -0.00258 0.00000 -0.02106 -0.02067 -1.12969 D24 1.06508 -0.00026 0.00000 -0.00897 -0.00915 1.05593 D25 -0.82987 0.00207 0.00000 0.03145 0.03230 -0.79757 D26 1.18477 0.00197 0.00000 0.03048 0.03138 1.21615 D27 -3.03485 0.00224 0.00000 0.03774 0.03888 -2.99597 D28 2.87260 -0.00284 0.00000 -0.07762 -0.07847 2.79413 D29 -1.39594 -0.00294 0.00000 -0.07860 -0.07939 -1.47534 D30 0.66762 -0.00267 0.00000 -0.07133 -0.07189 0.59573 D31 1.09460 -0.00231 0.00000 -0.04019 -0.04018 1.05441 D32 3.10923 -0.00241 0.00000 -0.04117 -0.04110 3.06813 D33 -1.11038 -0.00215 0.00000 -0.03391 -0.03360 -1.14399 D34 3.05449 -0.00257 0.00000 -0.05117 -0.05044 3.00405 D35 -0.01198 -0.00149 0.00000 -0.02609 -0.02550 -0.03748 D36 -0.70474 0.00349 0.00000 0.08088 0.08125 -0.62349 D37 2.51198 0.00457 0.00000 0.10595 0.10619 2.61817 D38 1.10105 0.00288 0.00000 0.04037 0.03978 1.14082 D39 -1.96542 0.00396 0.00000 0.06545 0.06471 -1.90071 D40 1.16094 0.00258 0.00000 0.02074 0.02080 1.18174 D41 3.13615 -0.00058 0.00000 0.00346 0.00364 3.13979 D42 -1.08946 0.00645 0.00000 0.08177 0.08118 -1.00829 D43 -0.86491 0.00245 0.00000 0.01793 0.01728 -0.84763 D44 1.11030 -0.00070 0.00000 0.00065 0.00013 1.11042 D45 -3.11532 0.00632 0.00000 0.07897 0.07766 -3.03766 D46 -2.93492 0.00086 0.00000 -0.00928 -0.00858 -2.94350 D47 -0.95971 -0.00230 0.00000 -0.02656 -0.02574 -0.98545 D48 1.09786 0.00473 0.00000 0.05176 0.05180 1.14966 D49 0.01517 -0.00019 0.00000 -0.00409 -0.00413 0.01105 D50 2.21875 -0.00129 0.00000 -0.01229 -0.01248 2.20627 D51 -2.01435 -0.00182 0.00000 -0.02079 -0.02086 -2.03521 D52 -2.19277 0.00106 0.00000 0.00655 0.00672 -2.18605 D53 0.01080 -0.00004 0.00000 -0.00164 -0.00164 0.00917 D54 2.06090 -0.00057 0.00000 -0.01014 -0.01002 2.05088 D55 2.04460 0.00162 0.00000 0.01555 0.01555 2.06015 D56 -2.03501 0.00051 0.00000 0.00735 0.00720 -2.02781 D57 0.01508 -0.00002 0.00000 -0.00115 -0.00119 0.01390 D58 2.76914 0.00265 0.00000 -0.03319 -0.02047 2.74867 D59 0.19354 -0.01611 0.00000 -0.14091 -0.14117 0.05237 D60 1.89723 -0.01617 0.00000 -0.16447 -0.16135 1.73589 D61 0.32277 -0.01875 0.00000 -0.15984 -0.15811 0.16466 D62 -2.44566 -0.01712 0.00000 -0.14093 -0.13735 -2.58300 D63 -2.01638 0.01078 0.00000 0.05618 0.05916 -1.95722 D64 2.69235 0.00819 0.00000 0.06081 0.06239 2.75474 D65 -0.07608 0.00983 0.00000 0.07971 0.08316 0.00708 D66 -2.90535 -0.00228 0.00000 -0.00358 -0.01082 -2.91616 D67 -0.22969 0.01515 0.00000 0.13857 0.13939 -0.09030 D68 -1.60815 0.00946 0.00000 0.10892 0.10773 -1.50042 D69 2.70686 0.01254 0.00000 0.13428 0.13300 2.83986 D70 -0.25612 0.01572 0.00000 0.16311 0.16157 -0.09455 D71 2.14680 -0.01159 0.00000 -0.10452 -0.10771 2.03909 D72 0.17862 -0.00851 0.00000 -0.07916 -0.08244 0.09618 D73 -2.78436 -0.00533 0.00000 -0.05032 -0.05388 -2.83824 D74 -0.00336 -0.00031 0.00000 -0.00571 -0.00580 -0.00916 D75 3.06327 -0.00135 0.00000 -0.03022 -0.03002 3.03325 D76 -3.12601 0.00188 0.00000 0.04157 0.04115 -3.08486 D77 -0.05939 0.00085 0.00000 0.01706 0.01693 -0.04245 D78 -0.05464 0.00128 0.00000 0.01838 0.01811 -0.03653 D79 1.79334 -0.00121 0.00000 0.03046 0.03240 1.82574 D80 -1.50799 -0.00505 0.00000 -0.00847 -0.00937 -1.51736 D81 -1.91080 0.00203 0.00000 -0.01131 -0.01298 -1.92378 D82 -0.06281 -0.00046 0.00000 0.00077 0.00131 -0.06151 D83 2.91904 -0.00430 0.00000 -0.03815 -0.04046 2.87857 D84 1.60685 0.00463 0.00000 0.01340 0.01383 1.62068 D85 -2.82835 0.00214 0.00000 0.02548 0.02812 -2.80023 D86 0.15350 -0.00170 0.00000 -0.01344 -0.01365 0.13985 Item Value Threshold Converged? Maximum Force 0.018755 0.000450 NO RMS Force 0.004812 0.000300 NO Maximum Displacement 0.139540 0.001800 NO RMS Displacement 0.038463 0.001200 NO Predicted change in Energy=-2.479313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477412 -1.290861 0.122014 2 6 0 -1.463956 1.418945 0.060321 3 1 0 -1.311370 2.507911 -0.005307 4 1 0 -1.380149 -2.390058 0.124864 5 6 0 -1.209854 0.854961 1.415627 6 1 0 -0.256532 1.259794 1.846397 7 1 0 -2.046327 1.232461 2.072060 8 6 0 -1.225465 -0.666567 1.453319 9 1 0 -0.283587 -1.065464 1.913107 10 1 0 -2.077322 -0.996141 2.114726 11 6 0 1.374618 -1.225954 0.054892 12 8 0 2.047655 -2.245729 0.075431 13 6 0 1.429882 1.045076 0.056191 14 8 0 2.054470 2.077599 0.233607 15 8 0 2.044091 -0.114407 0.590972 16 6 0 -2.347025 -0.653954 -0.759559 17 1 0 -2.978801 -1.226119 -1.452816 18 6 0 -2.332898 0.754047 -0.792753 19 1 0 -2.925378 1.298837 -1.541328 20 6 0 0.342427 -0.760287 -0.910292 21 1 0 -0.067393 -1.384975 -1.704846 22 6 0 0.424183 0.632848 -0.937624 23 1 0 -0.026513 1.261264 -1.705124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710541 0.000000 3 H 3.804529 1.101561 0.000000 4 H 1.103496 3.810472 4.900181 0.000000 5 C 2.519836 1.489798 2.182109 3.496458 0.000000 6 H 3.312082 2.161774 2.469673 4.188987 1.121729 7 H 3.239367 2.102623 2.546053 4.166295 1.128317 8 C 1.491842 2.519261 3.494606 2.181546 1.522075 9 H 2.164264 3.316380 4.183976 2.480889 2.189404 10 H 2.101822 3.229464 4.166485 2.527569 2.160514 11 C 2.853559 3.879823 4.599990 2.991451 3.586266 12 O 3.652403 5.075576 5.821225 3.431197 4.692736 13 C 3.730053 2.917892 3.107753 4.438597 2.975300 14 O 4.881922 3.583737 3.401636 5.636346 3.680736 15 O 3.742319 3.865120 4.300142 4.137785 3.493979 16 C 1.392496 2.397691 3.411578 2.175112 2.881217 17 H 2.176797 3.403043 4.338039 2.529727 3.960812 18 C 2.397978 1.387402 2.177069 3.411033 2.479587 19 H 3.401447 2.171511 2.535003 4.332653 3.447264 20 C 2.158467 2.992350 3.772951 2.587465 3.229319 21 H 2.309638 3.595576 4.426112 2.466042 4.007478 22 C 2.905091 2.275722 2.719783 3.677290 2.873534 23 H 3.457872 2.282082 2.468676 4.302713 3.362211 6 7 8 9 10 6 H 0.000000 7 H 1.804172 0.000000 8 C 2.191850 2.159390 0.000000 9 H 2.326372 2.900514 1.121454 0.000000 10 H 2.911447 2.229226 1.127715 1.806362 0.000000 11 C 3.471180 4.670721 3.004820 2.495669 4.026366 12 O 4.553493 5.731058 3.886598 3.194490 4.768190 13 C 2.468792 4.022793 3.454353 3.292186 4.550232 14 O 2.934387 4.572822 4.447034 4.262168 5.482535 15 O 2.959289 4.554031 3.426152 2.840886 4.481666 16 C 3.850142 3.415706 2.480903 3.401508 2.907119 17 H 4.947254 4.397599 3.439899 4.315023 3.686856 18 C 3.395907 2.918588 2.879130 3.851230 3.403220 19 H 4.312881 3.719369 3.964899 4.949959 4.399187 20 C 3.469699 4.309480 2.837908 2.908025 3.880921 21 H 4.431919 5.003216 3.439658 3.638463 4.333606 22 C 2.933804 3.939689 3.182204 3.392914 4.269423 23 H 3.558962 4.283409 3.889701 4.309448 4.888041 11 12 13 14 15 11 C 0.000000 12 O 1.222024 0.000000 13 C 2.271703 3.348345 0.000000 14 O 3.377514 4.326227 1.219709 0.000000 15 O 1.403963 2.192790 1.416914 2.220971 0.000000 16 C 3.852420 4.748070 4.221040 5.274554 4.625683 17 H 4.607108 5.351673 5.183813 6.252391 5.535559 18 C 4.287724 5.379744 3.868322 4.696190 4.671931 19 H 5.235691 6.317350 4.645939 5.343758 5.589238 20 C 1.487899 2.466980 2.318617 3.506165 2.359367 21 H 2.280650 2.895464 3.353839 4.499925 3.368010 22 C 2.311614 3.456610 1.472762 2.473241 2.349276 23 H 3.353667 4.446521 2.295660 2.958982 3.384070 16 17 18 19 20 16 C 0.000000 17 H 1.098690 0.000000 18 C 1.408463 2.184933 0.000000 19 H 2.181524 2.527072 1.099179 0.000000 20 C 2.695771 3.397335 3.076424 3.913662 0.000000 21 H 2.573846 2.926610 3.246512 3.923985 1.090644 22 C 3.060582 3.911711 2.763543 3.468077 1.395800 23 H 3.153875 3.868686 2.531620 2.903732 2.203303 21 22 23 21 H 0.000000 22 C 2.214021 0.000000 23 H 2.646554 1.089537 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 -1.324019 -1.392363 0.180329 2 6 0 -1.549011 1.302229 -0.008296 3 1 0 -1.495017 2.395403 -0.132764 4 1 0 -1.131650 -2.477864 0.229187 5 6 0 -1.179826 0.831641 1.356163 6 1 0 -0.245027 1.336870 1.715565 7 1 0 -2.012246 1.170320 2.038418 8 6 0 -1.061358 -0.681868 1.465552 9 1 0 -0.066709 -0.975939 1.891995 10 1 0 -1.847438 -1.047863 2.186571 11 6 0 1.504724 -1.090780 -0.043405 12 8 0 2.263959 -2.047804 -0.011649 13 6 0 1.362564 1.173917 -0.150991 14 8 0 1.903175 2.263126 -0.055848 15 8 0 2.100965 0.099173 0.403386 16 6 0 -2.288404 -0.876895 -0.681819 17 1 0 -2.901790 -1.534944 -1.312572 18 6 0 -2.398266 0.523744 -0.781349 19 1 0 -3.072298 0.977699 -1.521483 20 6 0 0.389290 -0.763693 -0.972202 21 1 0 -0.003731 -1.460472 -1.713511 22 6 0 0.348300 0.628154 -1.068837 23 1 0 -0.192864 1.176313 -1.839391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601992 0.8169558 0.6403598 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 467.1858776027 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.006006 -0.001503 0.007729 Ang= -1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.306232368241E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024282519 -0.003125426 0.008621197 2 6 -0.021288565 0.001036981 0.008673154 3 1 0.002661033 -0.000530845 -0.004787440 4 1 0.002346378 0.000504287 -0.004334680 5 6 0.001813612 -0.002318800 -0.000903543 6 1 0.000834822 -0.000973245 -0.000635235 7 1 0.001272995 0.000935525 0.000818171 8 6 0.001979621 0.002653703 -0.001571090 9 1 0.000807098 0.000807036 -0.000795188 10 1 0.001313189 -0.000762528 0.001226307 11 6 0.031540063 -0.001977473 -0.034369426 12 8 -0.009954456 -0.014648555 0.015056495 13 6 0.028936631 0.000137645 -0.021665924 14 8 -0.006017506 0.008052631 0.011826478 15 8 -0.015827440 0.009202361 0.016726144 16 6 0.004226305 -0.003836970 0.008716396 17 1 0.003808390 0.000469820 -0.003365494 18 6 0.005916646 0.004557535 0.004530056 19 1 0.002803181 -0.000585896 -0.002277983 20 6 -0.006742448 0.010498357 0.002104692 21 1 0.005555347 -0.004119877 -0.002005024 22 6 -0.021360493 -0.011115632 0.001398234 23 1 0.009658116 0.005139364 -0.002986299 ------------------------------------------------------------------- Cartesian Forces: Max 0.034369426 RMS 0.010300936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011766544 RMS 0.003633643 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03486 0.00091 0.00175 0.00431 0.00765 Eigenvalues --- 0.01161 0.01376 0.01600 0.01770 0.01915 Eigenvalues --- 0.02055 0.02196 0.03003 0.03068 0.03118 Eigenvalues --- 0.03245 0.03316 0.03811 0.04195 0.04236 Eigenvalues --- 0.04617 0.04858 0.05203 0.05471 0.06120 Eigenvalues --- 0.06854 0.06939 0.07425 0.07616 0.08479 Eigenvalues --- 0.08863 0.09505 0.10034 0.11184 0.11554 Eigenvalues --- 0.11742 0.13247 0.15702 0.18185 0.18822 Eigenvalues --- 0.29307 0.29861 0.30918 0.32112 0.32117 Eigenvalues --- 0.32659 0.32869 0.33478 0.36164 0.37281 Eigenvalues --- 0.38132 0.38721 0.39202 0.41148 0.41277 Eigenvalues --- 0.42620 0.47983 0.51149 0.67296 0.75930 Eigenvalues --- 0.93206 1.17080 1.30934 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D12 D37 1 -0.48545 -0.46480 0.17809 0.17446 -0.16900 D80 D13 D36 D30 D4 1 -0.16886 0.16535 -0.16459 0.15765 -0.15527 RFO step: Lambda0=5.691025832D-03 Lambda=-2.46917529D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.708 Iteration 1 RMS(Cart)= 0.05307978 RMS(Int)= 0.00301970 Iteration 2 RMS(Cart)= 0.00262582 RMS(Int)= 0.00139204 Iteration 3 RMS(Cart)= 0.00000882 RMS(Int)= 0.00139202 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00139202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08531 -0.00031 0.00000 -0.00102 -0.00102 2.08428 R2 2.81917 0.00050 0.00000 0.00470 0.00450 2.82368 R3 2.63144 -0.00818 0.00000 0.00945 0.00930 2.64074 R4 4.07891 0.01177 0.00000 -0.08001 -0.07984 3.99907 R5 2.08165 0.00013 0.00000 0.00014 0.00014 2.08179 R6 2.81531 0.00052 0.00000 0.00375 0.00360 2.81891 R7 2.62181 -0.00771 0.00000 0.01091 0.01075 2.63256 R8 4.30049 0.00815 0.00000 -0.12838 -0.12809 4.17240 R9 2.11976 0.00011 0.00000 0.00209 0.00209 2.12185 R10 2.13221 -0.00015 0.00000 -0.00291 -0.00291 2.12929 R11 2.87630 -0.00086 0.00000 -0.00170 -0.00214 2.87417 R12 2.11924 0.00006 0.00000 0.00195 0.00195 2.12119 R13 2.13107 -0.00005 0.00000 -0.00246 -0.00246 2.12861 R14 2.30929 0.00699 0.00000 -0.01343 -0.01343 2.29586 R15 2.65311 0.00992 0.00000 0.01884 0.01880 2.67190 R16 2.81172 0.00616 0.00000 -0.00356 -0.00310 2.80862 R17 2.30492 0.00546 0.00000 -0.00272 -0.00272 2.30220 R18 2.67758 0.00037 0.00000 -0.01974 -0.02017 2.65741 R19 2.78312 0.00862 0.00000 0.01370 0.01347 2.79658 R20 2.07622 -0.00031 0.00000 0.00012 0.00012 2.07635 R21 2.66161 0.00299 0.00000 -0.02247 -0.02280 2.63881 R22 2.07715 -0.00025 0.00000 0.00012 0.00012 2.07726 R23 2.06102 0.00173 0.00000 0.00632 0.00632 2.06734 R24 2.63768 -0.00038 0.00000 0.03681 0.03780 2.67548 R25 2.05893 0.00107 0.00000 0.00385 0.00385 2.06277 A1 1.98193 0.00143 0.00000 0.01707 0.01710 1.99903 A2 2.10864 -0.00009 0.00000 -0.00797 -0.00825 2.10039 A3 1.74343 -0.00195 0.00000 -0.01876 -0.01921 1.72422 A4 2.07034 0.00071 0.00000 -0.00447 -0.00432 2.06602 A5 1.75335 -0.00098 0.00000 0.01862 0.01874 1.77209 A6 1.68234 -0.00105 0.00000 -0.00841 -0.00820 1.67414 A7 1.98757 0.00125 0.00000 0.01910 0.01943 2.00700 A8 2.12220 -0.00034 0.00000 -0.01207 -0.01256 2.10964 A9 1.77259 -0.00249 0.00000 -0.04000 -0.04067 1.73192 A10 2.07689 0.00089 0.00000 -0.00260 -0.00256 2.07434 A11 1.69779 -0.00040 0.00000 0.03508 0.03551 1.73330 A12 1.65536 -0.00095 0.00000 -0.00346 -0.00356 1.65180 A13 1.93659 -0.00033 0.00000 -0.00745 -0.00754 1.92904 A14 1.85059 0.00067 0.00000 0.01473 0.01473 1.86532 A15 1.98145 -0.00008 0.00000 -0.00677 -0.00690 1.97455 A16 1.86072 -0.00016 0.00000 -0.00087 -0.00082 1.85990 A17 1.93904 0.00018 0.00000 -0.00714 -0.00716 1.93188 A18 1.88856 -0.00026 0.00000 0.00957 0.00949 1.89805 A19 1.98008 -0.00005 0.00000 -0.00435 -0.00451 1.97557 A20 1.93785 -0.00035 0.00000 -0.00791 -0.00798 1.92987 A21 1.84785 0.00078 0.00000 0.01486 0.01490 1.86274 A22 1.93597 0.00019 0.00000 -0.00703 -0.00700 1.92897 A23 1.89064 -0.00037 0.00000 0.00753 0.00743 1.89807 A24 1.86504 -0.00020 0.00000 -0.00133 -0.00129 1.86375 A25 1.97322 0.00470 0.00000 -0.02191 -0.02899 1.94422 A26 2.28385 0.00876 0.00000 0.11964 0.11705 2.40090 A27 1.90785 -0.00574 0.00000 -0.02538 -0.02839 1.87945 A28 1.99968 0.00053 0.00000 -0.00421 -0.00826 1.99141 A29 2.32510 0.00681 0.00000 0.06018 0.05737 2.38247 A30 1.89827 -0.00315 0.00000 -0.00964 -0.01230 1.88597 A31 1.87241 0.00507 0.00000 0.03643 0.03773 1.91014 A32 2.11809 -0.00037 0.00000 -0.00536 -0.00557 2.11252 A33 2.05544 0.00113 0.00000 -0.00225 -0.00249 2.05295 A34 2.10772 -0.00087 0.00000 0.00530 0.00506 2.11279 A35 2.06108 0.00045 0.00000 -0.00388 -0.00400 2.05707 A36 2.11626 -0.00016 0.00000 -0.00511 -0.00520 2.11106 A37 2.10147 -0.00039 0.00000 0.00681 0.00674 2.10821 A38 1.76983 -0.00230 0.00000 -0.04969 -0.04993 1.71989 A39 1.46140 0.00254 0.00000 0.09512 0.09445 1.55585 A40 1.87978 -0.00142 0.00000 0.00267 0.00223 1.88201 A41 2.15795 -0.00330 0.00000 -0.04539 -0.04550 2.11245 A42 1.85922 0.00294 0.00000 0.01191 0.01243 1.87165 A43 2.18881 0.00047 0.00000 0.00680 0.00460 2.19341 A44 1.74566 -0.00271 0.00000 -0.03854 -0.03930 1.70636 A45 1.86250 -0.00013 0.00000 -0.00239 -0.00271 1.85979 A46 1.33508 0.00328 0.00000 0.12790 0.12679 1.46187 A47 1.88194 0.00165 0.00000 -0.00507 -0.00570 1.87625 A48 2.20978 -0.00383 0.00000 -0.05174 -0.05286 2.15692 A49 2.17152 0.00188 0.00000 0.03455 0.03053 2.20204 D1 3.03150 -0.00114 0.00000 -0.02440 -0.02424 3.00725 D2 0.83728 -0.00109 0.00000 -0.00512 -0.00510 0.83217 D3 -1.18062 -0.00111 0.00000 -0.00795 -0.00791 -1.18853 D4 -0.61634 0.00272 0.00000 -0.01774 -0.01774 -0.63408 D5 -2.81056 0.00278 0.00000 0.00153 0.00140 -2.80916 D6 1.45473 0.00276 0.00000 -0.00130 -0.00140 1.45332 D7 1.18622 0.00111 0.00000 -0.01787 -0.01756 1.16867 D8 -1.00799 0.00117 0.00000 0.00141 0.00159 -1.00641 D9 -3.02590 0.00115 0.00000 -0.00143 -0.00122 -3.02711 D10 0.03149 0.00032 0.00000 -0.00127 -0.00123 0.03026 D11 -3.04380 0.00224 0.00000 0.03816 0.03797 -3.00583 D12 -2.56611 -0.00431 0.00000 -0.01591 -0.01570 -2.58181 D13 0.64178 -0.00239 0.00000 0.02352 0.02349 0.66528 D14 1.87368 -0.00273 0.00000 -0.03147 -0.03156 1.84212 D15 -1.20161 -0.00081 0.00000 0.00796 0.00764 -1.19397 D16 -1.13399 0.00015 0.00000 -0.02913 -0.02814 -1.16213 D17 1.01487 -0.00279 0.00000 -0.05936 -0.06034 0.95452 D18 -3.08269 -0.00163 0.00000 -0.02215 -0.02183 -3.10452 D19 0.89768 0.00082 0.00000 -0.01125 -0.01055 0.88713 D20 3.04653 -0.00213 0.00000 -0.04149 -0.04275 3.00378 D21 -1.05103 -0.00097 0.00000 -0.00428 -0.00423 -1.05526 D22 3.00464 0.00102 0.00000 -0.01382 -0.01294 2.99170 D23 -1.12969 -0.00192 0.00000 -0.04406 -0.04514 -1.17483 D24 1.05593 -0.00076 0.00000 -0.00685 -0.00662 1.04931 D25 -0.79757 0.00111 0.00000 0.00846 0.00838 -0.78919 D26 1.21615 0.00113 0.00000 0.01195 0.01183 1.22798 D27 -2.99597 0.00120 0.00000 0.02950 0.02926 -2.96671 D28 2.79413 -0.00271 0.00000 0.00180 0.00193 2.79606 D29 -1.47534 -0.00269 0.00000 0.00529 0.00538 -1.46995 D30 0.59573 -0.00261 0.00000 0.02284 0.02281 0.61854 D31 1.05441 -0.00157 0.00000 -0.01408 -0.01414 1.04027 D32 3.06813 -0.00154 0.00000 -0.01059 -0.01068 3.05745 D33 -1.14399 -0.00147 0.00000 0.00696 0.00674 -1.13725 D34 3.00405 -0.00197 0.00000 -0.03624 -0.03608 2.96796 D35 -0.03748 -0.00086 0.00000 -0.01170 -0.01170 -0.04918 D36 -0.62349 0.00260 0.00000 -0.02057 -0.02058 -0.64407 D37 2.61817 0.00372 0.00000 0.00397 0.00380 2.62197 D38 1.14082 0.00176 0.00000 0.01760 0.01803 1.15885 D39 -1.90071 0.00288 0.00000 0.04214 0.04241 -1.85829 D40 1.18174 0.00023 0.00000 0.02652 0.02639 1.20812 D41 3.13979 0.00092 0.00000 0.00496 0.00439 -3.13901 D42 -1.00829 0.00357 0.00000 0.06741 0.06723 -0.94106 D43 -0.84763 -0.00035 0.00000 0.00600 0.00650 -0.84113 D44 1.11042 0.00033 0.00000 -0.01556 -0.01550 1.09493 D45 -3.03766 0.00298 0.00000 0.04689 0.04735 -2.99031 D46 -2.94350 -0.00101 0.00000 0.00330 0.00348 -2.94002 D47 -0.98545 -0.00032 0.00000 -0.01825 -0.01852 -1.00396 D48 1.14966 0.00233 0.00000 0.04420 0.04432 1.19398 D49 0.01105 -0.00006 0.00000 -0.00385 -0.00381 0.00724 D50 2.20627 -0.00041 0.00000 -0.02358 -0.02346 2.18280 D51 -2.03521 -0.00076 0.00000 -0.02468 -0.02458 -2.05979 D52 -2.18605 0.00030 0.00000 0.01739 0.01731 -2.16874 D53 0.00917 -0.00004 0.00000 -0.00234 -0.00235 0.00682 D54 2.05088 -0.00040 0.00000 -0.00344 -0.00347 2.04741 D55 2.06015 0.00056 0.00000 0.01675 0.01670 2.07685 D56 -2.02781 0.00021 0.00000 -0.00298 -0.00296 -2.03077 D57 0.01390 -0.00015 0.00000 -0.00408 -0.00407 0.00982 D58 2.74867 0.00679 0.00000 0.07949 0.07070 2.81937 D59 0.05237 -0.00905 0.00000 -0.08136 -0.07985 -0.02747 D60 1.73589 -0.00972 0.00000 -0.08289 -0.08573 1.65015 D61 0.16466 -0.01061 0.00000 -0.15651 -0.15811 0.00655 D62 -2.58300 -0.01121 0.00000 -0.09601 -0.09934 -2.68235 D63 -1.95722 0.00728 0.00000 0.05506 0.05335 -1.90387 D64 2.75474 0.00639 0.00000 -0.01856 -0.01902 2.73572 D65 0.00708 0.00579 0.00000 0.04194 0.03974 0.04682 D66 -2.91616 -0.00278 0.00000 -0.03932 -0.03548 -2.95164 D67 -0.09030 0.00918 0.00000 0.09000 0.08879 -0.00150 D68 -1.50042 0.00631 0.00000 0.05481 0.05759 -1.44282 D69 2.83986 0.00705 0.00000 0.07499 0.07790 2.91776 D70 -0.09455 0.00822 0.00000 0.18354 0.18138 0.08683 D71 2.03909 -0.00650 0.00000 -0.08702 -0.08519 1.95390 D72 0.09618 -0.00576 0.00000 -0.06683 -0.06489 0.03129 D73 -2.83824 -0.00459 0.00000 0.04172 0.03860 -2.79964 D74 -0.00916 -0.00021 0.00000 -0.00413 -0.00407 -0.01323 D75 3.03325 -0.00131 0.00000 -0.02916 -0.02912 3.00413 D76 -3.08486 0.00168 0.00000 0.03548 0.03556 -3.04930 D77 -0.04245 0.00059 0.00000 0.01045 0.01051 -0.03195 D78 -0.03653 0.00049 0.00000 0.01148 0.01180 -0.02473 D79 1.82574 -0.00195 0.00000 -0.03508 -0.03567 1.79007 D80 -1.51736 -0.00393 0.00000 -0.15327 -0.15510 -1.67246 D81 -1.92378 0.00241 0.00000 0.06133 0.06193 -1.86185 D82 -0.06151 -0.00003 0.00000 0.01477 0.01446 -0.04705 D83 2.87857 -0.00201 0.00000 -0.10342 -0.10497 2.77361 D84 1.62068 0.00287 0.00000 0.13829 0.13858 1.75926 D85 -2.80023 0.00043 0.00000 0.09173 0.09110 -2.70913 D86 0.13985 -0.00155 0.00000 -0.02646 -0.02832 0.11153 Item Value Threshold Converged? Maximum Force 0.011767 0.000450 NO RMS Force 0.003634 0.000300 NO Maximum Displacement 0.308594 0.001800 NO RMS Displacement 0.053440 0.001200 NO Predicted change in Energy=-1.155262D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.457304 -1.291850 0.117585 2 6 0 -1.428264 1.402897 0.062802 3 1 0 -1.250331 2.485653 -0.035070 4 1 0 -1.346343 -2.388795 0.087469 5 6 0 -1.172381 0.842410 1.421317 6 1 0 -0.204000 1.234317 1.832912 7 1 0 -1.988202 1.230948 2.094439 8 6 0 -1.194088 -0.678024 1.454240 9 1 0 -0.239118 -1.075861 1.889829 10 1 0 -2.026627 -1.013622 2.134720 11 6 0 1.301746 -1.231935 0.041286 12 8 0 1.963359 -2.231590 0.238732 13 6 0 1.370986 1.069241 0.029291 14 8 0 1.973901 2.091015 0.306159 15 8 0 1.907235 -0.090798 0.616032 16 6 0 -2.349364 -0.648600 -0.744528 17 1 0 -2.973619 -1.221318 -1.444217 18 6 0 -2.326045 0.747232 -0.776714 19 1 0 -2.910249 1.302707 -1.524032 20 6 0 0.294283 -0.760341 -0.944403 21 1 0 -0.030971 -1.401362 -1.769094 22 6 0 0.369200 0.653096 -0.977346 23 1 0 0.023540 1.297808 -1.787530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.695460 0.000000 3 H 3.786248 1.101636 0.000000 4 H 1.102954 3.792657 4.876934 0.000000 5 C 2.517134 1.491705 2.197132 3.500014 0.000000 6 H 3.300702 2.158826 2.479921 4.180724 1.122837 7 H 3.248740 2.114390 2.579448 4.188371 1.126774 8 C 1.494226 2.514193 3.497151 2.194990 1.520945 9 H 2.161359 3.300960 4.172789 2.489627 2.184089 10 H 2.114326 3.238896 4.189935 2.558344 2.164147 11 C 2.760755 3.794174 4.509921 2.890127 3.511224 12 O 3.549468 4.974289 5.714469 3.316884 4.547620 13 C 3.685345 2.819264 2.980213 4.398326 2.908248 14 O 4.822085 3.479577 3.266167 5.580371 3.563942 15 O 3.607090 3.696315 4.127016 4.018201 3.317136 16 C 1.397420 2.389320 3.396285 2.174063 2.880848 17 H 2.177938 3.397901 4.324009 2.521327 3.964179 18 C 2.390050 1.393088 2.174697 3.397248 2.484219 19 H 3.396717 2.173559 2.524222 4.320871 3.450673 20 C 2.116218 2.942996 3.707991 2.531457 3.211937 21 H 2.367695 3.629344 4.427479 2.480333 4.063995 22 C 2.884061 2.207938 2.620884 3.651030 2.857604 23 H 3.539589 2.354253 2.470797 4.356976 3.454607 6 7 8 9 10 6 H 0.000000 7 H 1.803270 0.000000 8 C 2.186484 2.164405 0.000000 9 H 2.311145 2.902159 1.122488 0.000000 10 H 2.909688 2.245260 1.126411 1.805279 0.000000 11 C 3.399940 4.594017 2.921034 2.411583 3.938045 12 O 4.387638 5.572042 3.722969 2.985421 4.582380 13 C 2.400184 3.946535 3.415116 3.264276 4.507208 14 O 2.794308 4.431244 4.361401 4.175472 5.383923 15 O 2.773813 4.371171 3.265828 2.683234 4.316630 16 C 3.845928 3.423869 2.483971 3.402283 2.920184 17 H 4.943734 4.416644 3.444264 4.314454 3.707927 18 C 3.398599 2.931151 2.879208 3.845697 3.415656 19 H 4.312486 3.734790 3.967191 4.944388 4.419574 20 C 3.455491 4.290633 2.824095 2.901196 3.864165 21 H 4.466675 5.068205 3.502276 3.679266 4.401449 22 C 2.926419 3.914987 3.182509 3.402946 4.266485 23 H 3.628141 4.372786 3.986928 4.384776 4.992989 11 12 13 14 15 11 C 0.000000 12 O 1.214919 0.000000 13 C 2.302248 3.360098 0.000000 14 O 3.400580 4.323144 1.218271 0.000000 15 O 1.413911 2.174511 1.406243 2.204716 0.000000 16 C 3.779998 4.698109 4.170225 5.224945 4.503433 17 H 4.526099 5.312882 5.127717 6.205910 5.417143 18 C 4.212730 5.320103 3.797548 4.633347 4.534611 19 H 5.159024 6.273009 4.560295 5.275031 5.452512 20 C 1.486258 2.519959 2.335538 3.537690 2.341978 21 H 2.254399 2.949236 3.362075 4.530219 3.341115 22 C 2.336791 3.513062 1.479888 2.507999 2.336190 23 H 3.373125 4.508357 2.273476 2.969279 3.354645 16 17 18 19 20 16 C 0.000000 17 H 1.098756 0.000000 18 C 1.396398 2.177177 0.000000 19 H 2.174815 2.526082 1.099241 0.000000 20 C 2.653546 3.337888 3.027708 3.855018 0.000000 21 H 2.644112 2.965997 3.296762 3.957561 1.093990 22 C 3.023112 3.860808 2.704341 3.387573 1.415804 23 H 3.241455 3.930244 2.616377 2.945602 2.240567 21 22 23 21 H 0.000000 22 C 2.237811 0.000000 23 H 2.699783 1.091573 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 -1.286003 -1.384453 0.164960 2 6 0 -1.471410 1.301839 0.042646 3 1 0 -1.386496 2.391504 -0.095273 4 1 0 -1.092531 -2.470238 0.152785 5 6 0 -1.068598 0.803792 1.389820 6 1 0 -0.104859 1.280273 1.713754 7 1 0 -1.857867 1.149589 2.115836 8 6 0 -0.969123 -0.712214 1.461260 9 1 0 0.044695 -1.023130 1.829341 10 1 0 -1.717997 -1.089181 2.213513 11 6 0 1.445853 -1.117898 -0.131147 12 8 0 2.196624 -2.058079 0.037465 13 6 0 1.334382 1.180481 -0.204451 14 8 0 1.875372 2.252940 -0.001112 15 8 0 2.003074 0.082748 0.365944 16 6 0 -2.289318 -0.837102 -0.639121 17 1 0 -2.919135 -1.476435 -1.273036 18 6 0 -2.377423 0.554863 -0.706929 19 1 0 -3.059042 1.041550 -1.418871 20 6 0 0.331679 -0.754122 -1.045066 21 1 0 -0.005257 -1.442653 -1.825587 22 6 0 0.293431 0.659277 -1.118145 23 1 0 -0.162888 1.251080 -1.913805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517334 0.8532446 0.6641365 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 469.9745592981 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.007733 -0.009548 0.003988 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.399317370506E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-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 -0.003920549 -0.003285460 0.005460003 2 6 -0.002371077 0.001823168 0.005758051 3 1 0.001262083 -0.000122815 -0.002144629 4 1 0.000807241 -0.000082783 -0.001968891 5 6 0.000774303 -0.000173983 -0.001272776 6 1 0.000256275 -0.000556785 0.000125951 7 1 0.000620610 0.000613066 0.000374824 8 6 0.000800369 0.000281494 -0.001331929 9 1 0.000241742 0.000468981 0.000052027 10 1 0.000732389 -0.000575908 0.000621092 11 6 0.023251774 0.023598341 -0.020443020 12 8 -0.008111104 -0.023962528 0.006798225 13 6 0.015655417 -0.011505737 -0.015482033 14 8 -0.005476452 0.011856208 0.005024185 15 8 -0.004560829 0.003531318 0.014956499 16 6 -0.001833959 0.001611195 0.000652290 17 1 0.002008012 0.000270924 -0.002050279 18 6 -0.000496237 -0.001339687 -0.001398868 19 1 0.001314951 -0.000353129 -0.001287906 20 6 -0.011982537 0.001511642 0.004035599 21 1 0.003332203 0.000358185 -0.001330932 22 6 -0.018784253 -0.003590484 0.007107788 23 1 0.006479628 -0.000375223 -0.002255272 ------------------------------------------------------------------- Cartesian Forces: Max 0.023962528 RMS 0.007660189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016404508 RMS 0.002765936 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04906 0.00091 0.00143 0.00453 0.00801 Eigenvalues --- 0.01161 0.01360 0.01634 0.01723 0.01894 Eigenvalues --- 0.02014 0.02554 0.02824 0.03027 0.03104 Eigenvalues --- 0.03226 0.03243 0.03799 0.04186 0.04214 Eigenvalues --- 0.04594 0.04884 0.05211 0.05402 0.06050 Eigenvalues --- 0.06903 0.07414 0.07594 0.07795 0.08724 Eigenvalues --- 0.08908 0.09460 0.10021 0.11136 0.11310 Eigenvalues --- 0.11597 0.13231 0.15954 0.18156 0.18702 Eigenvalues --- 0.29289 0.29686 0.30765 0.32112 0.32117 Eigenvalues --- 0.32648 0.32702 0.33477 0.36170 0.37274 Eigenvalues --- 0.38047 0.38718 0.39194 0.41147 0.41262 Eigenvalues --- 0.42419 0.47718 0.50922 0.67279 0.75935 Eigenvalues --- 0.93086 1.17063 1.31089 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D61 D84 1 -0.46226 -0.45800 -0.19539 -0.19419 0.18524 D83 D70 D85 D13 D36 1 -0.16581 0.16254 0.16160 0.15048 -0.15021 RFO step: Lambda0=4.351420582D-04 Lambda=-1.62455825D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.03609283 RMS(Int)= 0.00398052 Iteration 2 RMS(Cart)= 0.00261783 RMS(Int)= 0.00211054 Iteration 3 RMS(Cart)= 0.00003622 RMS(Int)= 0.00211036 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00211036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08428 0.00022 0.00000 -0.00192 -0.00192 2.08236 R2 2.82368 0.00004 0.00000 -0.00699 -0.00652 2.81716 R3 2.64074 0.00112 0.00000 -0.01803 -0.01788 2.62286 R4 3.99907 0.00168 0.00000 0.14439 0.14382 4.14289 R5 2.08179 0.00027 0.00000 -0.00015 -0.00015 2.08164 R6 2.81891 -0.00020 0.00000 -0.00568 -0.00532 2.81359 R7 2.63256 0.00134 0.00000 -0.01617 -0.01598 2.61657 R8 4.17240 -0.00040 0.00000 0.07364 0.07338 4.24577 R9 2.12185 0.00007 0.00000 0.00115 0.00115 2.12300 R10 2.12929 -0.00001 0.00000 -0.00025 -0.00025 2.12904 R11 2.87417 0.00053 0.00000 0.00450 0.00554 2.87971 R12 2.12119 0.00006 0.00000 0.00122 0.00122 2.12241 R13 2.12861 0.00001 0.00000 0.00013 0.00013 2.12874 R14 2.29586 0.01640 0.00000 0.01044 0.01044 2.30631 R15 2.67190 0.00692 0.00000 -0.00648 -0.00715 2.66476 R16 2.80862 0.00276 0.00000 0.01911 0.01920 2.82782 R17 2.30220 0.00838 0.00000 0.00525 0.00525 2.30745 R18 2.65741 0.00436 0.00000 0.00649 0.00603 2.66344 R19 2.79658 0.00275 0.00000 0.01875 0.01906 2.81565 R20 2.07635 0.00002 0.00000 0.00086 0.00086 2.07721 R21 2.63881 -0.00112 0.00000 0.02135 0.02172 2.66053 R22 2.07726 0.00000 0.00000 0.00021 0.00021 2.07748 R23 2.06734 -0.00020 0.00000 -0.00476 -0.00476 2.06258 R24 2.67548 -0.00584 0.00000 -0.02608 -0.02679 2.64869 R25 2.06277 -0.00060 0.00000 -0.00388 -0.00388 2.05889 A1 1.99903 0.00054 0.00000 0.02179 0.02129 2.02032 A2 2.10039 -0.00061 0.00000 0.00104 -0.00080 2.09959 A3 1.72422 -0.00023 0.00000 -0.02565 -0.02534 1.69888 A4 2.06602 0.00107 0.00000 0.01945 0.01782 2.08384 A5 1.77209 -0.00054 0.00000 -0.01579 -0.01589 1.75620 A6 1.67414 -0.00121 0.00000 -0.04171 -0.04133 1.63282 A7 2.00700 0.00055 0.00000 0.01835 0.01804 2.02504 A8 2.10964 -0.00077 0.00000 -0.00325 -0.00480 2.10484 A9 1.73192 -0.00061 0.00000 -0.02818 -0.02815 1.70377 A10 2.07434 0.00111 0.00000 0.01926 0.01774 2.09208 A11 1.73330 -0.00020 0.00000 -0.01399 -0.01379 1.71950 A12 1.65180 -0.00115 0.00000 -0.03359 -0.03327 1.61853 A13 1.92904 0.00025 0.00000 0.00012 0.00019 1.92924 A14 1.86532 0.00021 0.00000 0.00016 0.00022 1.86555 A15 1.97455 -0.00026 0.00000 0.00693 0.00667 1.98122 A16 1.85990 -0.00022 0.00000 -0.00280 -0.00284 1.85707 A17 1.93188 -0.00034 0.00000 -0.00743 -0.00735 1.92453 A18 1.89805 0.00039 0.00000 0.00282 0.00287 1.90092 A19 1.97557 -0.00024 0.00000 0.00778 0.00765 1.98322 A20 1.92987 0.00025 0.00000 0.00003 0.00010 1.92997 A21 1.86274 0.00026 0.00000 0.00264 0.00263 1.86537 A22 1.92897 -0.00035 0.00000 -0.00616 -0.00622 1.92275 A23 1.89807 0.00039 0.00000 0.00071 0.00079 1.89886 A24 1.86375 -0.00028 0.00000 -0.00541 -0.00544 1.85831 A25 1.94422 0.00995 0.00000 0.09278 0.09334 2.03756 A26 2.40090 -0.00929 0.00000 -0.10654 -0.11039 2.29052 A27 1.87945 0.00188 0.00000 0.05359 0.05196 1.93141 A28 1.99141 0.00435 0.00000 0.08112 0.07961 2.07102 A29 2.38247 -0.00573 0.00000 -0.09231 -0.09547 2.28700 A30 1.88597 0.00254 0.00000 0.03765 0.03551 1.92148 A31 1.91014 -0.00604 0.00000 -0.06178 -0.06162 1.84852 A32 2.11252 0.00024 0.00000 0.00153 0.00118 2.11370 A33 2.05295 -0.00017 0.00000 0.00884 0.00875 2.06170 A34 2.11279 -0.00020 0.00000 -0.01430 -0.01461 2.09818 A35 2.05707 -0.00020 0.00000 0.00496 0.00504 2.06211 A36 2.11106 0.00021 0.00000 0.00272 0.00249 2.11356 A37 2.10821 -0.00011 0.00000 -0.01076 -0.01095 2.09726 A38 1.71989 -0.00046 0.00000 0.02988 0.03138 1.75128 A39 1.55585 0.00034 0.00000 -0.00236 -0.00124 1.55461 A40 1.88201 0.00022 0.00000 -0.01821 -0.01777 1.86424 A41 2.11245 -0.00098 0.00000 -0.01854 -0.01890 2.09355 A42 1.87165 0.00067 0.00000 -0.02612 -0.02585 1.84580 A43 2.19341 0.00017 0.00000 0.04062 0.03955 2.23296 A44 1.70636 -0.00114 0.00000 0.04117 0.04268 1.74904 A45 1.85979 0.00097 0.00000 0.01788 0.01783 1.87761 A46 1.46187 0.00115 0.00000 0.02198 0.02306 1.48493 A47 1.87625 0.00087 0.00000 -0.00303 -0.00405 1.87220 A48 2.15692 -0.00150 0.00000 -0.04286 -0.04410 2.11282 A49 2.20204 0.00018 0.00000 0.01776 0.01515 2.21720 D1 3.00725 -0.00087 0.00000 -0.02800 -0.02851 2.97874 D2 0.83217 -0.00042 0.00000 -0.02572 -0.02612 0.80605 D3 -1.18853 -0.00037 0.00000 -0.02079 -0.02120 -1.20973 D4 -0.63408 0.00089 0.00000 0.05491 0.05523 -0.57885 D5 -2.80916 0.00134 0.00000 0.05719 0.05762 -2.75154 D6 1.45332 0.00140 0.00000 0.06212 0.06254 1.51586 D7 1.16867 -0.00050 0.00000 0.00251 0.00228 1.17095 D8 -1.00641 -0.00005 0.00000 0.00479 0.00467 -1.00174 D9 -3.02711 0.00000 0.00000 0.00971 0.00959 -3.01753 D10 0.03026 -0.00002 0.00000 -0.00508 -0.00543 0.02483 D11 -3.00583 0.00135 0.00000 0.03756 0.03732 -2.96852 D12 -2.58181 -0.00226 0.00000 -0.09943 -0.09982 -2.68163 D13 0.66528 -0.00089 0.00000 -0.05679 -0.05707 0.60821 D14 1.84212 -0.00121 0.00000 -0.06143 -0.06092 1.78120 D15 -1.19397 0.00016 0.00000 -0.01879 -0.01817 -1.21215 D16 -1.16213 -0.00005 0.00000 -0.02363 -0.02316 -1.18529 D17 0.95452 -0.00102 0.00000 -0.04062 -0.04007 0.91445 D18 -3.10452 -0.00066 0.00000 -0.00203 -0.00221 -3.10673 D19 0.88713 0.00030 0.00000 -0.01294 -0.01243 0.87470 D20 3.00378 -0.00067 0.00000 -0.02993 -0.02934 2.97444 D21 -1.05526 -0.00030 0.00000 0.00866 0.00853 -1.04673 D22 2.99170 0.00093 0.00000 -0.00879 -0.00869 2.98301 D23 -1.17483 -0.00004 0.00000 -0.02578 -0.02560 -1.20043 D24 1.04931 0.00033 0.00000 0.01281 0.01227 1.06158 D25 -0.78919 0.00045 0.00000 0.02140 0.02171 -0.76748 D26 1.22798 0.00044 0.00000 0.01823 0.01857 1.24655 D27 -2.96671 0.00091 0.00000 0.02593 0.02626 -2.94045 D28 2.79606 -0.00135 0.00000 -0.05522 -0.05558 2.74048 D29 -1.46995 -0.00137 0.00000 -0.05839 -0.05872 -1.52867 D30 0.61854 -0.00089 0.00000 -0.05069 -0.05103 0.56751 D31 1.04027 -0.00019 0.00000 -0.01274 -0.01274 1.02753 D32 3.05745 -0.00020 0.00000 -0.01592 -0.01588 3.04156 D33 -1.13725 0.00027 0.00000 -0.00822 -0.00819 -1.14544 D34 2.96796 -0.00131 0.00000 -0.03283 -0.03252 2.93544 D35 -0.04918 -0.00040 0.00000 -0.00413 -0.00379 -0.05297 D36 -0.64407 0.00098 0.00000 0.05449 0.05463 -0.58944 D37 2.62197 0.00189 0.00000 0.08320 0.08336 2.70533 D38 1.15885 0.00032 0.00000 0.02271 0.02231 1.18116 D39 -1.85829 0.00123 0.00000 0.05141 0.05105 -1.80725 D40 1.20812 -0.00025 0.00000 -0.00268 -0.00310 1.20503 D41 -3.13901 0.00051 0.00000 0.01396 0.01441 -3.12460 D42 -0.94106 0.00111 0.00000 0.04031 0.03940 -0.90166 D43 -0.84113 -0.00061 0.00000 -0.01059 -0.01130 -0.85243 D44 1.09493 0.00015 0.00000 0.00605 0.00621 1.10114 D45 -2.99031 0.00075 0.00000 0.03240 0.03120 -2.95911 D46 -2.94002 -0.00145 0.00000 -0.01982 -0.01988 -2.95990 D47 -1.00396 -0.00069 0.00000 -0.00319 -0.00237 -1.00633 D48 1.19398 -0.00009 0.00000 0.02316 0.02262 1.21660 D49 0.00724 -0.00003 0.00000 -0.00216 -0.00217 0.00507 D50 2.18280 -0.00016 0.00000 -0.00109 -0.00116 2.18164 D51 -2.05979 -0.00047 0.00000 -0.01074 -0.01078 -2.07057 D52 -2.16874 0.00010 0.00000 -0.00174 -0.00169 -2.17044 D53 0.00682 -0.00003 0.00000 -0.00067 -0.00068 0.00614 D54 2.04741 -0.00034 0.00000 -0.01032 -0.01031 2.03710 D55 2.07685 0.00033 0.00000 0.00422 0.00423 2.08108 D56 -2.03077 0.00021 0.00000 0.00529 0.00524 -2.02553 D57 0.00982 -0.00010 0.00000 -0.00436 -0.00439 0.00544 D58 2.81937 -0.00074 0.00000 0.00104 0.01646 2.83583 D59 -0.02747 -0.00469 0.00000 -0.07013 -0.07248 -0.09995 D60 1.65015 -0.00902 0.00000 -0.12937 -0.12485 1.52531 D61 0.00655 -0.00896 0.00000 -0.14132 -0.13830 -0.13175 D62 -2.68235 -0.00877 0.00000 -0.14482 -0.13970 -2.82204 D63 -1.90387 0.00282 0.00000 0.04008 0.04244 -1.86142 D64 2.73572 0.00289 0.00000 0.02813 0.02899 2.76471 D65 0.04682 0.00307 0.00000 0.02463 0.02759 0.07441 D66 -2.95164 0.00076 0.00000 -0.00573 -0.02001 -2.97165 D67 -0.00150 0.00462 0.00000 0.08760 0.08940 0.08789 D68 -1.44282 0.00549 0.00000 0.12363 0.12019 -1.32263 D69 2.91776 0.00465 0.00000 0.08922 0.08503 3.00279 D70 0.08683 0.00596 0.00000 0.17258 0.16810 0.25493 D71 1.95390 -0.00179 0.00000 -0.03679 -0.03946 1.91444 D72 0.03129 -0.00263 0.00000 -0.07120 -0.07462 -0.04332 D73 -2.79964 -0.00131 0.00000 0.01216 0.00845 -2.79118 D74 -0.01323 -0.00009 0.00000 0.00078 0.00082 -0.01241 D75 3.00413 -0.00097 0.00000 -0.02687 -0.02665 2.97748 D76 -3.04930 0.00125 0.00000 0.04242 0.04219 -3.00712 D77 -0.03195 0.00037 0.00000 0.01477 0.01472 -0.01723 D78 -0.02473 0.00018 0.00000 -0.00700 -0.00690 -0.03164 D79 1.79007 -0.00037 0.00000 0.04495 0.04672 1.83679 D80 -1.67246 -0.00210 0.00000 -0.05514 -0.05667 -1.72913 D81 -1.86185 0.00033 0.00000 -0.02231 -0.02448 -1.88633 D82 -0.04705 -0.00022 0.00000 0.02964 0.02915 -0.01790 D83 2.77361 -0.00195 0.00000 -0.07045 -0.07424 2.69937 D84 1.75926 0.00090 0.00000 -0.00509 -0.00431 1.75495 D85 -2.70913 0.00035 0.00000 0.04686 0.04932 -2.65981 D86 0.11153 -0.00139 0.00000 -0.05322 -0.05407 0.05746 Item Value Threshold Converged? Maximum Force 0.016405 0.000450 NO RMS Force 0.002766 0.000300 NO Maximum Displacement 0.130392 0.001800 NO RMS Displacement 0.036054 0.001200 NO Predicted change in Energy=-1.020796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506025 -1.304012 0.152614 2 6 0 -1.464076 1.410506 0.092696 3 1 0 -1.262937 2.486809 -0.027882 4 1 0 -1.377314 -2.397132 0.099750 5 6 0 -1.191517 0.842052 1.441532 6 1 0 -0.212269 1.222909 1.839208 7 1 0 -1.990192 1.237425 2.130818 8 6 0 -1.218798 -0.681186 1.476248 9 1 0 -0.255592 -1.076177 1.897724 10 1 0 -2.034745 -1.013687 2.178121 11 6 0 1.356304 -1.196888 0.015077 12 8 0 1.903938 -2.276361 0.171028 13 6 0 1.420151 1.052670 0.001982 14 8 0 1.914379 2.144178 0.237158 15 8 0 1.958017 -0.084180 0.638203 16 6 0 -2.350562 -0.654567 -0.736999 17 1 0 -2.921135 -1.215415 -1.490766 18 6 0 -2.322013 0.752592 -0.772343 19 1 0 -2.857227 1.296256 -1.563895 20 6 0 0.305144 -0.754939 -0.953946 21 1 0 -0.007113 -1.420811 -1.760430 22 6 0 0.363665 0.645408 -0.966525 23 1 0 0.057261 1.307779 -1.775492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715504 0.000000 3 H 3.802893 1.101555 0.000000 4 H 1.101940 3.808633 4.886946 0.000000 5 C 2.523056 1.488888 2.206695 3.511012 0.000000 6 H 3.302080 2.156969 2.487442 4.181834 1.123443 7 H 3.256779 2.112036 2.598046 4.208427 1.126639 8 C 1.490778 2.519832 3.507213 2.205526 1.523877 9 H 2.158912 3.301841 4.173436 2.497177 2.182583 10 H 2.113412 3.248288 4.208991 2.581814 2.167340 11 C 2.867633 3.841754 4.520165 2.986707 3.561382 12 O 3.545935 4.994261 5.723325 3.284248 4.573895 13 C 3.760206 2.907755 3.042467 4.442578 2.989561 14 O 4.857605 3.460217 3.206708 5.610492 3.576680 15 O 3.704507 3.773908 4.174709 4.094400 3.379764 16 C 1.387960 2.395575 3.399120 2.164230 2.886044 17 H 2.170503 3.394972 4.312320 2.511888 3.977828 18 C 2.398125 1.384630 2.164110 3.402023 2.487422 19 H 3.396107 2.167537 2.513665 4.312652 3.466047 20 C 2.192325 2.985758 3.718252 2.576380 3.244794 21 H 2.433130 3.684179 4.455144 2.508171 4.095842 22 C 2.923773 2.246767 2.630141 3.664013 2.873325 23 H 3.603181 2.411461 2.487403 4.393279 3.482182 6 7 8 9 10 6 H 0.000000 7 H 1.801737 0.000000 8 C 2.184128 2.169004 0.000000 9 H 2.300238 2.901021 1.123132 0.000000 10 H 2.904934 2.252050 1.126478 1.802197 0.000000 11 C 3.412227 4.647717 3.005348 2.481358 4.026355 12 O 4.416565 5.599260 3.741612 3.014214 4.597390 13 C 2.463570 4.024489 3.484791 3.306651 4.576212 14 O 2.817433 4.433263 4.397138 4.223380 5.416182 15 O 2.803754 4.422995 3.339294 2.733224 4.379210 16 C 3.838496 3.454544 2.485973 3.392406 2.954088 17 H 4.936811 4.472018 3.462156 4.313510 3.779830 18 C 3.390047 2.962012 2.885994 3.839759 3.450725 19 H 4.310718 3.795539 3.979597 4.937585 4.473812 20 C 3.461402 4.330571 2.869439 2.923977 3.918147 21 H 4.470876 5.112791 3.534305 3.682744 4.448509 22 C 2.921873 3.935054 3.198621 3.398713 4.288795 23 H 3.625728 4.410926 4.019716 4.390175 5.039519 11 12 13 14 15 11 C 0.000000 12 O 1.220445 0.000000 13 C 2.250502 3.368244 0.000000 14 O 3.394627 4.421046 1.221049 0.000000 15 O 1.410129 2.242060 1.409434 2.264580 0.000000 16 C 3.821071 4.642790 4.204643 5.193427 4.558549 17 H 4.534798 5.212341 5.120475 6.136350 5.442272 18 C 4.236805 5.284237 3.833199 4.571939 4.583501 19 H 5.144197 6.200181 4.561498 5.170202 5.471875 20 C 1.496416 2.477183 2.329053 3.523244 2.390993 21 H 2.249771 2.848616 3.355784 4.515710 3.376649 22 C 2.311477 3.493308 1.489976 2.469794 2.376848 23 H 3.341707 4.477188 2.254321 2.863427 3.372884 16 17 18 19 20 16 C 0.000000 17 H 1.099212 0.000000 18 C 1.407892 2.179020 0.000000 19 H 2.178572 2.513547 1.099354 0.000000 20 C 2.666442 3.302891 3.034400 3.818380 0.000000 21 H 2.669512 2.933672 3.325471 3.942617 1.091470 22 C 3.018218 3.811483 2.694821 3.339850 1.401626 23 H 3.275192 3.913875 2.641114 2.922182 2.234097 21 22 23 21 H 0.000000 22 C 2.244331 0.000000 23 H 2.729390 1.089517 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 -1.331797 -1.397509 0.176178 2 6 0 -1.497264 1.310013 0.050048 3 1 0 -1.384537 2.394446 -0.107175 4 1 0 -1.124463 -2.479221 0.141778 5 6 0 -1.108443 0.800835 1.394050 6 1 0 -0.140042 1.263687 1.725852 7 1 0 -1.895131 1.155272 2.118490 8 6 0 -1.019256 -0.718722 1.466133 9 1 0 -0.007227 -1.029831 1.840879 10 1 0 -1.767767 -1.090823 2.221267 11 6 0 1.502364 -1.083667 -0.127718 12 8 0 2.137339 -2.115117 0.021957 13 6 0 1.396222 1.163250 -0.197422 14 8 0 1.819332 2.294307 -0.016735 15 8 0 2.052397 0.087209 0.433511 16 6 0 -2.270733 -0.836985 -0.678600 17 1 0 -2.838457 -1.459045 -1.384998 18 6 0 -2.349972 0.566929 -0.748649 19 1 0 -2.967555 1.047509 -1.520797 20 6 0 0.368894 -0.747421 -1.045021 21 1 0 0.063326 -1.456612 -1.816372 22 6 0 0.321269 0.652542 -1.093906 23 1 0 -0.078385 1.267834 -1.899350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2252089 0.8471829 0.6572963 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 468.1553106019 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000978 0.007054 0.000728 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) = -0.469729679788E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013723497 -0.001617631 0.003892465 2 6 -0.010209704 0.001522344 0.003291197 3 1 0.000970933 -0.000137206 -0.000149214 4 1 0.001227885 0.000058045 -0.000368977 5 6 0.001712139 -0.001327002 -0.001454285 6 1 0.000277506 -0.000371044 -0.000592622 7 1 0.000337134 0.000202663 0.000192756 8 6 0.002197010 0.001155044 -0.001530390 9 1 0.000386557 0.000309957 -0.000723148 10 1 0.000329843 -0.000378941 0.000134398 11 6 0.007965450 -0.008432141 -0.014366114 12 8 -0.002764595 -0.001498231 0.010038873 13 6 -0.001743911 0.009228864 -0.006364880 14 8 0.002107594 -0.003887697 0.007445463 15 8 -0.007130969 0.003235116 -0.004251465 16 6 0.003169178 -0.001773774 0.002654899 17 1 0.001355930 0.000313879 -0.001133779 18 6 0.003251052 0.001130442 0.001941391 19 1 0.000983035 -0.000455346 -0.000843400 20 6 0.008871674 0.014429425 0.004672507 21 1 -0.001756454 0.000280341 0.000738666 22 6 0.002196139 -0.013161041 -0.002731762 23 1 -0.000009931 0.001173935 -0.000492579 ------------------------------------------------------------------- Cartesian Forces: Max 0.014429425 RMS 0.004843156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011870000 RMS 0.002153172 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05727 0.00091 0.00247 0.00469 0.00868 Eigenvalues --- 0.01149 0.01251 0.01395 0.01770 0.01849 Eigenvalues --- 0.02080 0.02228 0.02662 0.03004 0.03087 Eigenvalues --- 0.03242 0.03577 0.03876 0.04178 0.04209 Eigenvalues --- 0.04551 0.04833 0.05156 0.05349 0.06050 Eigenvalues --- 0.06874 0.07411 0.07454 0.07643 0.08804 Eigenvalues --- 0.09383 0.09998 0.10999 0.11139 0.11490 Eigenvalues --- 0.11643 0.13221 0.16073 0.18105 0.18666 Eigenvalues --- 0.29255 0.29464 0.30595 0.32112 0.32115 Eigenvalues --- 0.32453 0.32661 0.33475 0.36166 0.37272 Eigenvalues --- 0.37873 0.38713 0.39185 0.41141 0.41241 Eigenvalues --- 0.42165 0.47436 0.50806 0.67213 0.75911 Eigenvalues --- 0.93098 1.17033 1.30978 Eigenvectors required to have negative eigenvalues: R4 R8 D12 D84 D37 1 -0.49479 -0.45701 0.18667 0.17730 -0.17591 D13 D36 D4 D30 D80 1 0.17065 -0.16709 -0.16075 0.16057 -0.14634 RFO step: Lambda0=2.484532706D-03 Lambda=-7.76068667D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.820 Iteration 1 RMS(Cart)= 0.04729155 RMS(Int)= 0.00253623 Iteration 2 RMS(Cart)= 0.00239820 RMS(Int)= 0.00099236 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00099236 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08236 0.00010 0.00000 0.00029 0.00029 2.08265 R2 2.81716 -0.00128 0.00000 -0.00135 -0.00156 2.81560 R3 2.62286 -0.00429 0.00000 0.01115 0.01117 2.63403 R4 4.14289 0.00574 0.00000 -0.06367 -0.06402 4.07887 R5 2.08164 0.00006 0.00000 0.00013 0.00013 2.08177 R6 2.81359 -0.00077 0.00000 0.00203 0.00196 2.81555 R7 2.61657 -0.00359 0.00000 0.01364 0.01368 2.63025 R8 4.24577 0.00415 0.00000 -0.11214 -0.11161 4.13417 R9 2.12300 -0.00009 0.00000 0.00103 0.00103 2.12403 R10 2.12904 -0.00005 0.00000 -0.00133 -0.00133 2.12771 R11 2.87971 -0.00062 0.00000 -0.00109 -0.00146 2.87825 R12 2.12241 -0.00005 0.00000 0.00125 0.00125 2.12366 R13 2.12874 -0.00004 0.00000 -0.00102 -0.00102 2.12772 R14 2.30631 0.00137 0.00000 0.00433 0.00433 2.31064 R15 2.66476 -0.00121 0.00000 -0.06464 -0.06459 2.60016 R16 2.82782 -0.00102 0.00000 0.00512 0.00489 2.83271 R17 2.30745 -0.00119 0.00000 -0.00703 -0.00703 2.30042 R18 2.66344 -0.00330 0.00000 0.04392 0.04389 2.70733 R19 2.81565 -0.00072 0.00000 -0.02063 -0.02044 2.79521 R20 2.07721 -0.00009 0.00000 0.00028 0.00028 2.07749 R21 2.66053 0.00017 0.00000 -0.01875 -0.01869 2.64184 R22 2.07748 -0.00010 0.00000 0.00027 0.00027 2.07774 R23 2.06258 -0.00021 0.00000 0.00027 0.00027 2.06285 R24 2.64869 -0.00432 0.00000 0.02348 0.02380 2.67249 R25 2.05889 0.00108 0.00000 0.00601 0.00601 2.06490 A1 2.02032 0.00018 0.00000 0.00456 0.00438 2.02470 A2 2.09959 -0.00022 0.00000 0.00022 0.00022 2.09981 A3 1.69888 -0.00020 0.00000 0.00294 0.00316 1.70205 A4 2.08384 0.00090 0.00000 0.00014 0.00027 2.08411 A5 1.75620 -0.00184 0.00000 -0.00723 -0.00735 1.74885 A6 1.63282 -0.00002 0.00000 -0.00745 -0.00760 1.62522 A7 2.02504 0.00012 0.00000 0.00737 0.00738 2.03242 A8 2.10484 0.00010 0.00000 -0.00338 -0.00335 2.10149 A9 1.70377 -0.00043 0.00000 -0.02382 -0.02414 1.67963 A10 2.09208 0.00041 0.00000 -0.00746 -0.00760 2.08448 A11 1.71950 -0.00124 0.00000 0.02846 0.02894 1.74845 A12 1.61853 -0.00003 0.00000 0.00449 0.00445 1.62299 A13 1.92924 -0.00039 0.00000 -0.00571 -0.00580 1.92344 A14 1.86555 0.00031 0.00000 0.00933 0.00934 1.87489 A15 1.98122 0.00004 0.00000 -0.00090 -0.00083 1.98039 A16 1.85707 0.00008 0.00000 -0.00039 -0.00036 1.85671 A17 1.92453 0.00045 0.00000 -0.00355 -0.00357 1.92096 A18 1.90092 -0.00051 0.00000 0.00182 0.00174 1.90266 A19 1.98322 -0.00019 0.00000 -0.00306 -0.00314 1.98008 A20 1.92997 -0.00023 0.00000 -0.00405 -0.00401 1.92596 A21 1.86537 0.00012 0.00000 0.00737 0.00733 1.87271 A22 1.92275 0.00046 0.00000 -0.00395 -0.00405 1.91871 A23 1.89886 -0.00023 0.00000 0.00491 0.00501 1.90387 A24 1.85831 0.00007 0.00000 -0.00049 -0.00048 1.85783 A25 2.03756 -0.00140 0.00000 0.04912 0.04704 2.08460 A26 2.29052 0.00979 0.00000 -0.01809 -0.02070 2.26981 A27 1.93141 -0.00717 0.00000 -0.00728 -0.00849 1.92292 A28 2.07102 -0.00645 0.00000 -0.13076 -0.13201 1.93901 A29 2.28700 0.01187 0.00000 0.15922 0.15830 2.44530 A30 1.92148 -0.00519 0.00000 -0.02288 -0.02292 1.89856 A31 1.84852 0.00739 0.00000 0.02555 0.02631 1.87482 A32 2.11370 -0.00006 0.00000 -0.00531 -0.00540 2.10829 A33 2.06170 0.00045 0.00000 -0.00216 -0.00232 2.05938 A34 2.09818 -0.00045 0.00000 0.00345 0.00328 2.10146 A35 2.06211 0.00030 0.00000 0.00042 0.00037 2.06249 A36 2.11356 0.00004 0.00000 -0.00568 -0.00575 2.10781 A37 2.09726 -0.00038 0.00000 0.00275 0.00272 2.09998 A38 1.75128 -0.00240 0.00000 -0.03424 -0.03479 1.71649 A39 1.55461 -0.00007 0.00000 0.03305 0.03337 1.58798 A40 1.86424 0.00000 0.00000 0.02732 0.02776 1.89200 A41 2.09355 -0.00141 0.00000 0.00305 0.00315 2.09670 A42 1.84580 0.00357 0.00000 0.00365 0.00430 1.85010 A43 2.23296 -0.00118 0.00000 -0.02295 -0.02414 2.20882 A44 1.74904 -0.00282 0.00000 -0.03989 -0.04027 1.70876 A45 1.87761 -0.00009 0.00000 -0.02179 -0.02271 1.85491 A46 1.48493 0.00082 0.00000 0.09902 0.09905 1.58398 A47 1.87220 0.00124 0.00000 -0.00166 -0.00202 1.87018 A48 2.11282 -0.00054 0.00000 -0.02148 -0.02142 2.09140 A49 2.21720 0.00000 0.00000 0.00161 0.00077 2.21796 D1 2.97874 -0.00029 0.00000 -0.01624 -0.01635 2.96240 D2 0.80605 -0.00058 0.00000 -0.00549 -0.00553 0.80053 D3 -1.20973 -0.00062 0.00000 -0.00695 -0.00699 -1.21672 D4 -0.57885 0.00176 0.00000 -0.00396 -0.00399 -0.58283 D5 -2.75154 0.00148 0.00000 0.00679 0.00683 -2.74470 D6 1.51586 0.00144 0.00000 0.00533 0.00537 1.52124 D7 1.17095 0.00088 0.00000 -0.01712 -0.01734 1.15361 D8 -1.00174 0.00059 0.00000 -0.00637 -0.00652 -1.00826 D9 -3.01753 0.00056 0.00000 -0.00784 -0.00798 -3.02551 D10 0.02483 0.00010 0.00000 -0.00874 -0.00867 0.01616 D11 -2.96852 0.00057 0.00000 0.02175 0.02174 -2.94678 D12 -2.68163 -0.00216 0.00000 -0.02263 -0.02257 -2.70420 D13 0.60821 -0.00170 0.00000 0.00787 0.00784 0.61605 D14 1.78120 -0.00018 0.00000 -0.00977 -0.00953 1.77167 D15 -1.21215 0.00028 0.00000 0.02072 0.02088 -1.19127 D16 -1.18529 0.00178 0.00000 -0.02503 -0.02494 -1.21023 D17 0.91445 0.00011 0.00000 -0.01826 -0.01874 0.89571 D18 -3.10673 -0.00118 0.00000 -0.02403 -0.02386 -3.13058 D19 0.87470 0.00146 0.00000 -0.02121 -0.02128 0.85342 D20 2.97444 -0.00021 0.00000 -0.01444 -0.01509 2.95936 D21 -1.04673 -0.00150 0.00000 -0.02021 -0.02020 -1.06694 D22 2.98301 0.00204 0.00000 -0.02430 -0.02420 2.95881 D23 -1.20043 0.00037 0.00000 -0.01753 -0.01800 -1.21843 D24 1.06158 -0.00092 0.00000 -0.02330 -0.02312 1.03846 D25 -0.76748 0.00045 0.00000 -0.00150 -0.00157 -0.76906 D26 1.24655 0.00052 0.00000 0.00031 0.00021 1.24675 D27 -2.94045 0.00013 0.00000 0.00837 0.00827 -2.93218 D28 2.74048 -0.00137 0.00000 0.00908 0.00914 2.74962 D29 -1.52867 -0.00130 0.00000 0.01089 0.01092 -1.51776 D30 0.56751 -0.00169 0.00000 0.01895 0.01899 0.58650 D31 1.02753 -0.00068 0.00000 -0.01158 -0.01158 1.01595 D32 3.04156 -0.00061 0.00000 -0.00976 -0.00980 3.03176 D33 -1.14544 -0.00100 0.00000 -0.00171 -0.00173 -1.14717 D34 2.93544 -0.00027 0.00000 -0.00803 -0.00799 2.92745 D35 -0.05297 0.00004 0.00000 0.01029 0.01027 -0.04269 D36 -0.58944 0.00164 0.00000 -0.01689 -0.01693 -0.60637 D37 2.70533 0.00195 0.00000 0.00142 0.00134 2.70667 D38 1.18116 0.00024 0.00000 0.01771 0.01807 1.19923 D39 -1.80725 0.00055 0.00000 0.03602 0.03634 -1.77091 D40 1.20503 -0.00037 0.00000 0.00568 0.00495 1.20998 D41 -3.12460 -0.00020 0.00000 -0.01967 -0.01946 3.13913 D42 -0.90166 0.00006 0.00000 0.01209 0.01256 -0.88911 D43 -0.85243 -0.00010 0.00000 -0.00280 -0.00317 -0.85560 D44 1.10114 0.00007 0.00000 -0.02815 -0.02758 1.07356 D45 -2.95911 0.00033 0.00000 0.00361 0.00443 -2.95468 D46 -2.95990 -0.00033 0.00000 -0.00021 -0.00087 -2.96077 D47 -1.00633 -0.00016 0.00000 -0.02555 -0.02528 -1.03161 D48 1.21660 0.00010 0.00000 0.00620 0.00673 1.22333 D49 0.00507 -0.00014 0.00000 -0.00968 -0.00974 -0.00467 D50 2.18164 -0.00023 0.00000 -0.02044 -0.02050 2.16114 D51 -2.07057 -0.00002 0.00000 -0.02041 -0.02047 -2.09104 D52 -2.17044 -0.00001 0.00000 0.00133 0.00130 -2.16914 D53 0.00614 -0.00010 0.00000 -0.00943 -0.00946 -0.00332 D54 2.03710 0.00012 0.00000 -0.00939 -0.00943 2.02768 D55 2.08108 -0.00007 0.00000 0.00276 0.00274 2.08382 D56 -2.02553 -0.00016 0.00000 -0.00800 -0.00802 -2.03355 D57 0.00544 0.00005 0.00000 -0.00797 -0.00799 -0.00255 D58 2.83583 0.00500 0.00000 0.07400 0.07769 2.91352 D59 -0.09995 -0.00151 0.00000 -0.02444 -0.02358 -0.12353 D60 1.52531 -0.00455 0.00000 -0.12932 -0.12847 1.39684 D61 -0.13175 -0.00271 0.00000 -0.14860 -0.14766 -0.27940 D62 -2.82204 -0.00435 0.00000 -0.11137 -0.11015 -2.93220 D63 -1.86142 0.00093 0.00000 -0.00121 -0.00232 -1.86375 D64 2.76471 0.00277 0.00000 -0.02048 -0.02151 2.74320 D65 0.07441 0.00113 0.00000 0.01674 0.01599 0.09040 D66 -2.97165 -0.00191 0.00000 -0.04805 -0.03839 -3.01004 D67 0.08789 0.00122 0.00000 0.02301 0.02245 0.11034 D68 -1.32263 0.00138 0.00000 0.01079 0.01311 -1.30952 D69 3.00279 0.00223 0.00000 0.05151 0.05419 3.05699 D70 0.25493 0.00054 0.00000 0.09978 0.10144 0.35637 D71 1.91444 -0.00095 0.00000 -0.05185 -0.05151 1.86293 D72 -0.04332 -0.00010 0.00000 -0.01113 -0.01043 -0.05375 D73 -2.79118 -0.00178 0.00000 0.03714 0.03682 -2.75436 D74 -0.01241 0.00016 0.00000 0.00431 0.00445 -0.00796 D75 2.97748 -0.00011 0.00000 -0.01459 -0.01450 2.96298 D76 -3.00712 0.00059 0.00000 0.03529 0.03550 -2.97162 D77 -0.01723 0.00031 0.00000 0.01639 0.01654 -0.00068 D78 -0.03164 0.00072 0.00000 0.02698 0.02721 -0.00442 D79 1.83679 -0.00197 0.00000 -0.02804 -0.02797 1.80882 D80 -1.72913 -0.00029 0.00000 -0.08693 -0.08629 -1.81542 D81 -1.88633 0.00197 0.00000 0.05317 0.05367 -1.83265 D82 -0.01790 -0.00073 0.00000 -0.00184 -0.00151 -0.01941 D83 2.69937 0.00096 0.00000 -0.06073 -0.05983 2.63953 D84 1.75495 0.00006 0.00000 0.08438 0.08404 1.83899 D85 -2.65981 -0.00264 0.00000 0.02936 0.02886 -2.63096 D86 0.05746 -0.00095 0.00000 -0.02953 -0.02947 0.02799 Item Value Threshold Converged? Maximum Force 0.011870 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.267006 0.001800 NO RMS Displacement 0.047580 0.001200 NO Predicted change in Energy=-3.267480D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489155 -1.313623 0.149900 2 6 0 -1.431395 1.394325 0.082999 3 1 0 -1.224311 2.468025 -0.050640 4 1 0 -1.349334 -2.404836 0.084240 5 6 0 -1.155145 0.828227 1.433218 6 1 0 -0.168185 1.204569 1.817443 7 1 0 -1.941483 1.227182 2.133385 8 6 0 -1.184083 -0.694156 1.470181 9 1 0 -0.209791 -1.086288 1.870055 10 1 0 -1.982248 -1.029805 2.189911 11 6 0 1.305343 -1.158773 0.039548 12 8 0 1.762645 -2.267555 0.277378 13 6 0 1.355424 1.103613 -0.031844 14 8 0 1.916331 2.113897 0.351036 15 8 0 1.860795 -0.054334 0.643632 16 6 0 -2.350908 -0.660641 -0.729796 17 1 0 -2.912929 -1.223368 -1.488785 18 6 0 -2.316162 0.736447 -0.766519 19 1 0 -2.850575 1.284406 -1.555843 20 6 0 0.270316 -0.736152 -0.959013 21 1 0 -0.004583 -1.402569 -1.778732 22 6 0 0.325982 0.676248 -1.004224 23 1 0 0.080793 1.318387 -1.853649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709390 0.000000 3 H 3.796211 1.101624 0.000000 4 H 1.102092 3.800047 4.876330 0.000000 5 C 2.519125 1.489925 2.212591 3.508582 0.000000 6 H 3.296506 2.154067 2.490273 4.174555 1.123989 7 H 3.254920 2.119484 2.612278 4.212029 1.125933 8 C 1.489950 2.519363 3.509117 2.207842 1.523106 9 H 2.155780 3.292314 4.165509 2.495248 2.179424 10 H 2.117861 3.258669 4.222482 2.593287 2.170015 11 C 2.800959 3.742984 4.422776 2.932914 3.456079 12 O 3.391230 4.863028 5.608495 3.120988 4.408325 13 C 3.737337 2.804294 2.918391 4.431524 2.919795 14 O 4.835875 3.434661 3.185967 5.581639 3.501147 15 O 3.612720 3.640252 4.045020 4.017799 3.240101 16 C 1.393868 2.393538 3.393969 2.169797 2.885344 17 H 2.172686 3.393783 4.306515 2.512986 3.979566 18 C 2.393021 1.391869 2.168637 3.395026 2.489022 19 H 3.393049 2.170704 2.512235 4.307447 3.466565 20 C 2.158448 2.918997 3.650452 2.548754 3.194055 21 H 2.435465 3.650267 4.410843 2.506703 4.076379 22 C 2.930241 2.187707 2.554055 3.672127 2.856214 23 H 3.661478 2.458268 2.505155 4.434306 3.545602 6 7 8 9 10 6 H 0.000000 7 H 1.801365 0.000000 8 C 2.181237 2.169109 0.000000 9 H 2.291839 2.901766 1.123793 0.000000 10 H 2.902065 2.258063 1.125939 1.801971 0.000000 11 C 3.304176 4.540794 2.908577 2.377319 3.930515 12 O 4.260933 5.420195 3.547050 2.796876 4.383380 13 C 2.398216 3.946275 3.455018 3.295874 4.541775 14 O 2.706000 4.341170 4.330152 4.131465 5.335095 15 O 2.660720 4.280066 3.219291 2.618468 4.255761 16 C 3.838191 3.453884 2.490483 3.394817 2.965954 17 H 4.935548 4.479845 3.467629 4.313647 3.799531 18 C 3.392610 2.964903 2.886357 3.835451 3.460003 19 H 4.310527 3.800016 3.981045 4.932617 4.487788 20 C 3.415756 4.278979 2.831611 2.890800 3.882781 21 H 4.444818 5.096257 3.528244 3.668214 4.449746 22 C 2.912924 3.910181 3.206397 3.413952 4.294303 23 H 3.681285 4.471505 4.086329 4.442170 5.110824 11 12 13 14 15 11 C 0.000000 12 O 1.222737 0.000000 13 C 2.264066 3.409724 0.000000 14 O 3.343755 4.384765 1.217328 0.000000 15 O 1.375947 2.245467 1.432658 2.188589 0.000000 16 C 3.769376 4.529668 4.163727 5.203421 4.471281 17 H 4.487069 5.105942 5.075071 6.151750 5.357451 18 C 4.166162 5.172081 3.762327 4.589151 4.478933 19 H 5.077996 6.104009 4.477241 5.200734 5.369071 20 C 1.499003 2.470000 2.328484 3.542369 2.358595 21 H 2.254215 2.845854 3.343977 4.537770 3.341440 22 C 2.327210 3.517454 1.479160 2.536292 2.367452 23 H 3.349633 4.497654 2.233783 2.977025 3.359938 16 17 18 19 20 16 C 0.000000 17 H 1.099360 0.000000 18 C 1.398002 2.172250 0.000000 19 H 2.171458 2.509445 1.099494 0.000000 20 C 2.632310 3.263600 2.982528 3.765478 0.000000 21 H 2.675063 2.928252 3.308075 3.920355 1.091614 22 C 3.004717 3.786011 2.653499 3.280953 1.414220 23 H 3.330580 3.944111 2.695533 2.946652 2.248873 21 22 23 21 H 0.000000 22 C 2.242903 0.000000 23 H 2.723326 1.092696 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 -1.354049 -1.348865 0.176986 2 6 0 -1.379604 1.358853 0.085316 3 1 0 -1.215468 2.436534 -0.073548 4 1 0 -1.189244 -2.436357 0.107659 5 6 0 -0.972801 0.813960 1.411015 6 1 0 0.032255 1.221379 1.706352 7 1 0 -1.707434 1.197743 2.173085 8 6 0 -0.954971 -0.708201 1.461601 9 1 0 0.060760 -1.069121 1.779311 10 1 0 -1.678724 -1.058840 2.249619 11 6 0 1.415196 -1.117406 -0.173845 12 8 0 1.922653 -2.210643 0.032085 13 6 0 1.394338 1.144686 -0.266030 14 8 0 1.956853 2.173901 0.059824 15 8 0 1.988512 0.007946 0.372161 16 6 0 -2.306199 -0.728794 -0.630350 17 1 0 -2.914784 -1.314375 -1.334134 18 6 0 -2.314646 0.668291 -0.680268 19 1 0 -2.930058 1.193383 -1.424872 20 6 0 0.286890 -0.733586 -1.083032 21 1 0 -0.037976 -1.415419 -1.871186 22 6 0 0.298115 0.679304 -1.143315 23 1 0 -0.037085 1.305992 -1.973307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292734 0.8799511 0.6795177 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.1650086458 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999612 -0.007076 -0.010655 0.024727 Ang= -3.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.466803008532E-01 A.U. after 16 cycles NFock= 15 Conv=0.28D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210177 -0.000450119 0.000137163 2 6 -0.000218287 0.000875421 0.000272891 3 1 -0.000465014 0.000398718 0.000951315 4 1 0.000255248 -0.000218530 0.000253129 5 6 0.000684241 0.000058288 -0.000433163 6 1 -0.000120040 -0.000195910 0.000420043 7 1 -0.000027423 0.000325743 -0.000146546 8 6 0.000212944 0.000587493 -0.000006397 9 1 -0.000296493 -0.000132529 0.000433821 10 1 0.000089136 -0.000089584 0.000120183 11 6 -0.007368280 -0.020966082 -0.019709961 12 8 0.001194476 -0.000158327 0.008379851 13 6 0.009200250 -0.007829285 0.010714407 14 8 -0.004923438 0.011262593 -0.004724987 15 8 0.004804937 0.009637092 0.002818874 16 6 0.000568762 0.001415038 -0.001295922 17 1 -0.000179456 0.000043849 -0.000065233 18 6 -0.000980364 -0.000762973 -0.001698022 19 1 -0.000052518 -0.000073778 -0.000087369 20 6 0.002088218 0.008594269 0.003262737 21 1 -0.000868865 0.000512164 -0.000224180 22 6 -0.002059340 -0.001432341 0.000505105 23 1 -0.001328517 -0.001401209 0.000122261 ------------------------------------------------------------------- Cartesian Forces: Max 0.020966082 RMS 0.004853116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016361124 RMS 0.002405658 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06377 -0.00315 0.00093 0.00258 0.00859 Eigenvalues --- 0.01123 0.01277 0.01417 0.01762 0.01980 Eigenvalues --- 0.02035 0.02164 0.02993 0.03083 0.03241 Eigenvalues --- 0.03483 0.03803 0.04171 0.04205 0.04456 Eigenvalues --- 0.04568 0.05107 0.05245 0.05927 0.06730 Eigenvalues --- 0.06984 0.07410 0.07605 0.08108 0.08796 Eigenvalues --- 0.09355 0.09984 0.10889 0.11058 0.11413 Eigenvalues --- 0.12322 0.13222 0.16164 0.18091 0.18902 Eigenvalues --- 0.29233 0.29418 0.30538 0.32112 0.32115 Eigenvalues --- 0.32456 0.32659 0.33475 0.36165 0.37269 Eigenvalues --- 0.37811 0.38712 0.39179 0.41142 0.41229 Eigenvalues --- 0.42250 0.47340 0.50873 0.67208 0.75858 Eigenvalues --- 0.93040 1.17129 1.31086 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D12 D37 1 -0.48431 -0.46746 0.18796 0.16554 -0.16219 D36 D13 D80 D30 D4 1 -0.16177 0.16144 -0.16011 0.15555 -0.15162 RFO step: Lambda0=5.145356904D-06 Lambda=-1.26054980D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.05356475 RMS(Int)= 0.00439483 Iteration 2 RMS(Cart)= 0.00376301 RMS(Int)= 0.00131048 Iteration 3 RMS(Cart)= 0.00003873 RMS(Int)= 0.00130983 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00130983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08265 0.00023 0.00000 -0.00107 -0.00107 2.08158 R2 2.81560 0.00092 0.00000 -0.00543 -0.00524 2.81036 R3 2.63403 0.00073 0.00000 -0.00573 -0.00556 2.62847 R4 4.07887 0.00025 0.00000 0.07729 0.07775 4.15663 R5 2.08177 0.00019 0.00000 0.00007 0.00007 2.08183 R6 2.81555 0.00016 0.00000 -0.00237 -0.00256 2.81299 R7 2.63025 0.00079 0.00000 -0.00500 -0.00515 2.62510 R8 4.13417 0.00045 0.00000 -0.03413 -0.03463 4.09954 R9 2.12403 -0.00003 0.00000 0.00034 0.00034 2.12438 R10 2.12771 0.00004 0.00000 -0.00006 -0.00006 2.12765 R11 2.87825 0.00071 0.00000 0.00094 0.00096 2.87922 R12 2.12366 -0.00006 0.00000 0.00087 0.00087 2.12453 R13 2.12772 0.00004 0.00000 0.00007 0.00007 2.12779 R14 2.31064 0.00222 0.00000 -0.01382 -0.01382 2.29682 R15 2.60016 0.01636 0.00000 0.07150 0.07113 2.67129 R16 2.83271 -0.00004 0.00000 -0.02511 -0.02474 2.80796 R17 2.30042 0.00559 0.00000 0.00459 0.00459 2.30501 R18 2.70733 -0.00003 0.00000 -0.04281 -0.04301 2.66432 R19 2.79521 0.00266 0.00000 0.02457 0.02440 2.81961 R20 2.07749 0.00011 0.00000 0.00088 0.00088 2.07837 R21 2.64184 -0.00204 0.00000 0.00108 0.00110 2.64294 R22 2.07774 0.00005 0.00000 0.00047 0.00047 2.07821 R23 2.06285 0.00007 0.00000 -0.00014 -0.00014 2.06271 R24 2.67249 -0.00095 0.00000 -0.00349 -0.00316 2.66933 R25 2.06490 -0.00062 0.00000 -0.00007 -0.00007 2.06482 A1 2.02470 0.00036 0.00000 0.00631 0.00582 2.03052 A2 2.09981 -0.00043 0.00000 0.00382 0.00338 2.10319 A3 1.70205 -0.00034 0.00000 0.00468 0.00461 1.70665 A4 2.08411 0.00008 0.00000 0.01261 0.01171 2.09581 A5 1.74885 0.00027 0.00000 -0.04152 -0.04127 1.70757 A6 1.62522 0.00003 0.00000 -0.01902 -0.01872 1.60650 A7 2.03242 -0.00003 0.00000 0.00413 0.00425 2.03666 A8 2.10149 -0.00064 0.00000 -0.00229 -0.00260 2.09889 A9 1.67963 0.00063 0.00000 -0.02246 -0.02220 1.65743 A10 2.08448 0.00067 0.00000 0.00613 0.00608 2.09056 A11 1.74845 -0.00032 0.00000 0.01533 0.01513 1.76357 A12 1.62299 -0.00033 0.00000 -0.01373 -0.01392 1.60907 A13 1.92344 0.00061 0.00000 -0.00083 -0.00066 1.92278 A14 1.87489 -0.00034 0.00000 0.00110 0.00109 1.87598 A15 1.98039 -0.00035 0.00000 0.00520 0.00493 1.98532 A16 1.85671 -0.00014 0.00000 -0.00165 -0.00169 1.85501 A17 1.92096 -0.00003 0.00000 -0.00451 -0.00453 1.91644 A18 1.90266 0.00024 0.00000 0.00043 0.00059 1.90325 A19 1.98008 -0.00038 0.00000 0.00168 0.00183 1.98191 A20 1.92596 0.00021 0.00000 -0.00242 -0.00254 1.92342 A21 1.87271 0.00015 0.00000 0.00663 0.00666 1.87937 A22 1.91871 0.00033 0.00000 -0.00198 -0.00202 1.91669 A23 1.90387 -0.00007 0.00000 0.00062 0.00054 1.90441 A24 1.85783 -0.00025 0.00000 -0.00471 -0.00468 1.85315 A25 2.08460 -0.00497 0.00000 -0.11410 -0.11568 1.96892 A26 2.26981 0.00973 0.00000 0.15323 0.15213 2.42195 A27 1.92292 -0.00450 0.00000 -0.03075 -0.03119 1.89173 A28 1.93901 0.01407 0.00000 0.09435 0.09284 2.03185 A29 2.44530 -0.01309 0.00000 -0.09422 -0.09512 2.35018 A30 1.89856 -0.00098 0.00000 0.00168 0.00128 1.89984 A31 1.87482 0.00039 0.00000 0.01336 0.01376 1.88858 A32 2.10829 -0.00014 0.00000 -0.00498 -0.00539 2.10290 A33 2.05938 0.00051 0.00000 0.00652 0.00655 2.06593 A34 2.10146 -0.00033 0.00000 -0.00777 -0.00809 2.09337 A35 2.06249 -0.00026 0.00000 0.00198 0.00182 2.06430 A36 2.10781 0.00027 0.00000 -0.00130 -0.00132 2.10649 A37 2.09998 -0.00001 0.00000 -0.00459 -0.00471 2.09527 A38 1.71649 -0.00019 0.00000 0.03229 0.03200 1.74849 A39 1.58798 0.00000 0.00000 -0.02945 -0.02900 1.55898 A40 1.89200 -0.00095 0.00000 0.01241 0.01036 1.90236 A41 2.09670 -0.00165 0.00000 -0.01226 -0.01263 2.08407 A42 1.85010 0.00267 0.00000 0.02790 0.02821 1.87832 A43 2.20882 -0.00055 0.00000 -0.02124 -0.02100 2.18782 A44 1.70876 -0.00086 0.00000 0.02004 0.02004 1.72880 A45 1.85491 0.00093 0.00000 -0.01042 -0.01050 1.84441 A46 1.58398 -0.00083 0.00000 0.08208 0.08275 1.66673 A47 1.87018 0.00245 0.00000 -0.01045 -0.01064 1.85954 A48 2.09140 -0.00093 0.00000 -0.04955 -0.05166 2.03974 A49 2.21796 -0.00122 0.00000 0.01114 0.00785 2.22582 D1 2.96240 0.00028 0.00000 -0.01927 -0.01938 2.94301 D2 0.80053 -0.00004 0.00000 -0.01604 -0.01612 0.78441 D3 -1.21672 0.00006 0.00000 -0.01289 -0.01294 -1.22966 D4 -0.58283 0.00019 0.00000 0.04002 0.04006 -0.54278 D5 -2.74470 -0.00012 0.00000 0.04325 0.04332 -2.70138 D6 1.52124 -0.00002 0.00000 0.04640 0.04650 1.56773 D7 1.15361 0.00041 0.00000 -0.00393 -0.00392 1.14968 D8 -1.00826 0.00010 0.00000 -0.00070 -0.00065 -1.00892 D9 -3.02551 0.00020 0.00000 0.00245 0.00252 -3.02299 D10 0.01616 0.00012 0.00000 -0.01766 -0.01776 -0.00161 D11 -2.94678 -0.00007 0.00000 0.02238 0.02233 -2.92445 D12 -2.70420 0.00001 0.00000 -0.08024 -0.08037 -2.78458 D13 0.61605 -0.00018 0.00000 -0.04020 -0.04028 0.57577 D14 1.77167 -0.00033 0.00000 -0.02306 -0.02318 1.74849 D15 -1.19127 -0.00052 0.00000 0.01698 0.01692 -1.17435 D16 -1.21023 0.00195 0.00000 -0.00827 -0.00771 -1.21794 D17 0.89571 0.00025 0.00000 -0.02261 -0.02295 0.87276 D18 -3.13058 -0.00062 0.00000 -0.05528 -0.05562 3.09698 D19 0.85342 0.00230 0.00000 -0.01062 -0.01030 0.84312 D20 2.95936 0.00061 0.00000 -0.02495 -0.02554 2.93382 D21 -1.06694 -0.00027 0.00000 -0.05762 -0.05821 -1.12514 D22 2.95881 0.00243 0.00000 -0.00928 -0.00833 2.95049 D23 -1.21843 0.00074 0.00000 -0.02361 -0.02357 -1.24200 D24 1.03846 -0.00014 0.00000 -0.05628 -0.05623 0.98223 D25 -0.76906 -0.00028 0.00000 -0.00027 -0.00028 -0.76934 D26 1.24675 -0.00031 0.00000 -0.00205 -0.00202 1.24473 D27 -2.93218 -0.00046 0.00000 0.00248 0.00256 -2.92962 D28 2.74962 -0.00013 0.00000 -0.02190 -0.02198 2.72764 D29 -1.51776 -0.00016 0.00000 -0.02368 -0.02372 -1.54148 D30 0.58650 -0.00031 0.00000 -0.01915 -0.01914 0.56736 D31 1.01595 0.00026 0.00000 -0.01659 -0.01638 0.99957 D32 3.03176 0.00023 0.00000 -0.01836 -0.01812 3.01364 D33 -1.14717 0.00008 0.00000 -0.01384 -0.01354 -1.16071 D34 2.92745 0.00004 0.00000 -0.00263 -0.00271 2.92473 D35 -0.04269 0.00009 0.00000 0.02359 0.02354 -0.01915 D36 -0.60637 0.00003 0.00000 0.02136 0.02135 -0.58502 D37 2.70667 0.00008 0.00000 0.04759 0.04761 2.75428 D38 1.19923 -0.00040 0.00000 0.03222 0.03181 1.23104 D39 -1.77091 -0.00035 0.00000 0.05845 0.05807 -1.71284 D40 1.20998 -0.00193 0.00000 -0.04444 -0.04403 1.16594 D41 3.13913 0.00064 0.00000 -0.05105 -0.05100 3.08813 D42 -0.88911 -0.00076 0.00000 -0.00995 -0.01082 -0.89992 D43 -0.85560 -0.00199 0.00000 -0.04621 -0.04576 -0.90136 D44 1.07356 0.00057 0.00000 -0.05283 -0.05273 1.02083 D45 -2.95468 -0.00082 0.00000 -0.01172 -0.01254 -2.96722 D46 -2.96077 -0.00255 0.00000 -0.05180 -0.05110 -3.01187 D47 -1.03161 0.00001 0.00000 -0.05841 -0.05807 -1.08968 D48 1.22333 -0.00138 0.00000 -0.01730 -0.01788 1.20545 D49 -0.00467 0.00029 0.00000 -0.01032 -0.01018 -0.01485 D50 2.16114 0.00054 0.00000 -0.01379 -0.01373 2.14741 D51 -2.09104 0.00039 0.00000 -0.02023 -0.02019 -2.11123 D52 -2.16914 -0.00024 0.00000 -0.00957 -0.00943 -2.17857 D53 -0.00332 0.00001 0.00000 -0.01304 -0.01298 -0.01631 D54 2.02768 -0.00014 0.00000 -0.01948 -0.01944 2.00823 D55 2.08382 -0.00020 0.00000 -0.00527 -0.00518 2.07864 D56 -2.03355 0.00006 0.00000 -0.00875 -0.00874 -2.04228 D57 -0.00255 -0.00009 0.00000 -0.01518 -0.01519 -0.01774 D58 2.91352 0.00343 0.00000 0.10280 0.09236 3.00588 D59 -0.12353 0.00041 0.00000 0.01715 0.01758 -0.10596 D60 1.39684 -0.00207 0.00000 -0.13635 -0.13877 1.25807 D61 -0.27940 -0.00161 0.00000 -0.11852 -0.12088 -0.40028 D62 -2.93220 -0.00243 0.00000 -0.10347 -0.10619 -3.03838 D63 -1.86375 0.00006 0.00000 -0.06185 -0.06139 -1.92514 D64 2.74320 0.00051 0.00000 -0.04402 -0.04350 2.69969 D65 0.09040 -0.00030 0.00000 -0.02896 -0.02881 0.06159 D66 -3.01004 -0.00013 0.00000 -0.06004 -0.06880 -3.07884 D67 0.11034 -0.00041 0.00000 0.00033 -0.00073 0.10961 D68 -1.30952 0.00170 0.00000 0.06810 0.06654 -1.24299 D69 3.05699 0.00038 0.00000 0.07446 0.07318 3.13016 D70 0.35637 0.00004 0.00000 0.16623 0.16205 0.51842 D71 1.86293 0.00147 0.00000 -0.02434 -0.02333 1.83960 D72 -0.05375 0.00015 0.00000 -0.01798 -0.01669 -0.07044 D73 -2.75436 -0.00019 0.00000 0.07379 0.07218 -2.68218 D74 -0.00796 0.00001 0.00000 0.01012 0.00989 0.00194 D75 2.96298 -0.00001 0.00000 -0.01565 -0.01585 2.94713 D76 -2.97162 -0.00020 0.00000 0.04971 0.04948 -2.92214 D77 -0.00068 -0.00022 0.00000 0.02394 0.02374 0.02306 D78 -0.00442 -0.00010 0.00000 0.06317 0.06325 0.05883 D79 1.80882 0.00024 0.00000 0.07745 0.07747 1.88629 D80 -1.81542 0.00083 0.00000 -0.04373 -0.04456 -1.85999 D81 -1.83265 -0.00064 0.00000 0.01048 0.01024 -1.82242 D82 -0.01941 -0.00031 0.00000 0.02476 0.02446 0.00505 D83 2.63953 0.00028 0.00000 -0.09642 -0.09757 2.54196 D84 1.83899 -0.00121 0.00000 0.02201 0.02159 1.86058 D85 -2.63096 -0.00088 0.00000 0.03629 0.03582 -2.59514 D86 0.02799 -0.00029 0.00000 -0.08489 -0.08622 -0.05823 Item Value Threshold Converged? Maximum Force 0.016361 0.000450 NO RMS Force 0.002406 0.000300 NO Maximum Displacement 0.336241 0.001800 NO RMS Displacement 0.053720 0.001200 NO Predicted change in Energy=-6.982845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.553363 -1.333752 0.152579 2 6 0 -1.416140 1.379979 0.109409 3 1 0 -1.181887 2.449211 -0.015167 4 1 0 -1.425153 -2.424154 0.063429 5 6 0 -1.144690 0.787493 1.447736 6 1 0 -0.144092 1.131015 1.827945 7 1 0 -1.911921 1.198846 2.161739 8 6 0 -1.210485 -0.734541 1.469804 9 1 0 -0.236672 -1.152759 1.844934 10 1 0 -1.996367 -1.058960 2.208025 11 6 0 1.302750 -1.157528 0.037935 12 8 0 1.796161 -2.186899 0.455309 13 6 0 1.385281 1.124881 -0.085868 14 8 0 1.853117 2.206659 0.228286 15 8 0 1.899034 -0.000813 0.589915 16 6 0 -2.373151 -0.644361 -0.734759 17 1 0 -2.901891 -1.179741 -1.536892 18 6 0 -2.303222 0.752311 -0.755942 19 1 0 -2.794898 1.316156 -1.562021 20 6 0 0.262107 -0.730581 -0.932994 21 1 0 -0.018022 -1.400802 -1.747727 22 6 0 0.303629 0.679149 -1.011955 23 1 0 0.117220 1.302418 -1.889842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717541 0.000000 3 H 3.804858 1.101659 0.000000 4 H 1.101526 3.804421 4.880066 0.000000 5 C 2.518756 1.488572 2.214222 3.508510 0.000000 6 H 3.296661 2.152547 2.492333 4.170594 1.124171 7 H 3.252590 2.119119 2.614438 4.214970 1.125902 8 C 1.487179 2.522730 3.513152 2.208792 1.523616 9 H 2.151860 3.289066 4.162643 2.490521 2.178724 10 H 2.120524 3.269446 4.232402 2.605634 2.170894 11 C 2.863840 3.719733 4.380047 3.007731 3.429374 12 O 3.469700 4.812603 5.530247 3.253725 4.298898 13 C 3.838926 2.819782 2.889498 4.529511 2.977670 14 O 4.913690 3.374252 3.054398 5.676148 3.533827 15 O 3.726531 3.623238 3.982564 4.147287 3.259070 16 C 1.390928 2.392999 3.392214 2.168748 2.884894 17 H 2.167154 3.386728 4.294573 2.508056 3.983186 18 C 2.395696 1.389141 2.164627 3.395924 2.489906 19 H 3.391648 2.167654 2.505669 4.302117 3.472940 20 C 2.199593 2.890948 3.610901 2.589960 3.154600 21 H 2.443957 3.624422 4.379377 2.511484 4.033485 22 C 2.975958 2.169384 2.516637 3.711553 2.856474 23 H 3.729842 2.520757 2.552884 4.481241 3.605134 6 7 8 9 10 6 H 0.000000 7 H 1.800344 0.000000 8 C 2.178477 2.169971 0.000000 9 H 2.285712 2.904629 1.124251 0.000000 10 H 2.893332 2.259858 1.125978 1.799211 0.000000 11 C 3.245754 4.516320 2.923272 2.373834 3.950086 12 O 4.081331 5.303305 3.489766 2.670751 4.327531 13 C 2.449837 3.991083 3.551840 3.397994 4.633211 14 O 2.775746 4.350798 4.424668 4.273927 5.422376 15 O 2.643505 4.293390 3.313861 2.731903 4.348805 16 C 3.832508 3.464079 2.493998 3.387895 2.995636 17 H 4.926173 4.507503 3.478401 4.305911 3.854733 18 C 3.388471 2.977477 2.891150 3.829423 3.487114 19 H 4.307310 3.828812 3.988445 4.924166 4.526817 20 C 3.354598 4.245758 2.818152 2.853752 3.882594 21 H 4.383084 5.062504 3.495479 3.607845 4.436066 22 C 2.910270 3.905263 3.232675 3.436513 4.321952 23 H 3.730899 4.532488 4.147195 4.483490 5.180335 11 12 13 14 15 11 C 0.000000 12 O 1.215426 0.000000 13 C 2.287253 3.380766 0.000000 14 O 3.414219 4.399788 1.219757 0.000000 15 O 1.413586 2.192640 1.409897 2.237368 0.000000 16 C 3.791127 4.602049 4.204413 5.188171 4.518903 17 H 4.489942 5.201435 5.079034 6.098660 5.381641 18 C 4.157014 5.187584 3.767342 4.512094 4.476325 19 H 5.046751 6.117094 4.437286 5.059865 5.328999 20 C 1.485909 2.530132 2.328493 3.536561 2.351881 21 H 2.234325 2.960165 3.333182 4.518801 3.331612 22 C 2.339636 3.548908 1.492074 2.504476 2.360858 23 H 3.342625 4.527020 2.212199 2.884000 3.320010 16 17 18 19 20 16 C 0.000000 17 H 1.099824 0.000000 18 C 1.398582 2.168205 0.000000 19 H 2.169300 2.498316 1.099741 0.000000 20 C 2.644109 3.252279 2.968372 3.732303 0.000000 21 H 2.673002 2.900004 3.292670 3.889394 1.091539 22 C 2.998944 3.742511 2.620414 3.210797 1.412550 23 H 3.365429 3.924374 2.728898 2.930543 2.251585 21 22 23 21 H 0.000000 22 C 2.229577 0.000000 23 H 2.710329 1.092657 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 -1.471476 -1.333652 0.072995 2 6 0 -1.301453 1.375241 0.207241 3 1 0 -1.063417 2.448691 0.138710 4 1 0 -1.365512 -2.416086 -0.101558 5 6 0 -0.932465 0.688127 1.475139 6 1 0 0.099751 0.996167 1.796702 7 1 0 -1.634855 1.054405 2.275229 8 6 0 -1.016864 -0.831133 1.396817 9 1 0 -0.022045 -1.282359 1.662655 10 1 0 -1.745862 -1.200338 2.171462 11 6 0 1.368594 -1.172456 -0.258056 12 8 0 1.879676 -2.232467 0.045971 13 6 0 1.471861 1.112286 -0.229509 14 8 0 1.977779 2.165598 0.120334 15 8 0 2.022467 -0.062110 0.323156 16 6 0 -2.349840 -0.577190 -0.695720 17 1 0 -2.947883 -1.050728 -1.488009 18 6 0 -2.262945 0.816925 -0.625543 19 1 0 -2.809501 1.439849 -1.348504 20 6 0 0.259900 -0.670164 -1.110362 21 1 0 -0.093166 -1.279291 -1.944487 22 6 0 0.314062 0.741258 -1.094451 23 1 0 0.066871 1.426079 -1.909199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2239425 0.8753461 0.6749004 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5154225851 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999444 -0.029537 0.001088 0.015453 Ang= -3.82 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) = -0.477824863145E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000250183 0.001840488 -0.000863996 2 6 0.002393294 0.002589967 -0.000896091 3 1 -0.000893943 0.001094735 0.001906771 4 1 -0.000069707 -0.000111642 0.000389382 5 6 0.000736081 -0.000061734 0.000806370 6 1 0.000239586 -0.000009073 -0.000185730 7 1 -0.000196802 0.000208195 -0.000240436 8 6 -0.000319250 0.000831214 0.001235243 9 1 -0.000271934 -0.000197601 0.000519099 10 1 -0.000261397 -0.000007444 -0.000167699 11 6 0.001242414 0.015770137 0.001220358 12 8 -0.002490069 -0.015883076 -0.000231520 13 6 -0.006541774 -0.004664072 0.010005938 14 8 0.001918157 0.001131764 -0.001134563 15 8 0.003004687 0.009458773 -0.004168139 16 6 0.002357828 -0.001743910 -0.001947220 17 1 -0.001706517 -0.000095026 0.000953094 18 6 -0.001457248 -0.000714605 -0.003310148 19 1 -0.000924248 0.000165824 0.000387975 20 6 0.002973125 -0.001150180 -0.006321037 21 1 -0.002532499 -0.000686142 -0.000131830 22 6 0.009873477 -0.005841705 0.001963524 23 1 -0.007323445 -0.001924889 0.000210654 ------------------------------------------------------------------- Cartesian Forces: Max 0.015883076 RMS 0.004002205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012361357 RMS 0.001992041 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 --- -0.06383 0.00090 0.00144 0.00381 0.00859 Eigenvalues --- 0.01137 0.01360 0.01409 0.01760 0.01952 Eigenvalues --- 0.02081 0.02368 0.03014 0.03077 0.03240 Eigenvalues --- 0.03594 0.03800 0.04165 0.04204 0.04525 Eigenvalues --- 0.04630 0.05063 0.05236 0.05926 0.06585 Eigenvalues --- 0.06950 0.07407 0.07612 0.08773 0.09299 Eigenvalues --- 0.09879 0.10027 0.10828 0.11318 0.12039 Eigenvalues --- 0.12756 0.13213 0.16134 0.18048 0.18830 Eigenvalues --- 0.29202 0.29435 0.30591 0.32112 0.32115 Eigenvalues --- 0.32418 0.32657 0.33473 0.36164 0.37267 Eigenvalues --- 0.37827 0.38716 0.39179 0.41139 0.41221 Eigenvalues --- 0.42294 0.47286 0.51002 0.67193 0.75898 Eigenvalues --- 0.93110 1.17179 1.31447 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D12 D13 1 0.48625 0.46572 -0.18861 -0.16959 -0.16381 D37 D36 D30 D80 D4 1 0.16372 0.16266 -0.15662 0.15564 0.15394 RFO step: Lambda0=2.475871450D-06 Lambda=-3.78284738D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02543015 RMS(Int)= 0.00065596 Iteration 2 RMS(Cart)= 0.00060333 RMS(Int)= 0.00029663 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00029663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08158 0.00007 0.00000 0.00083 0.00083 2.08242 R2 2.81036 0.00172 0.00000 0.00396 0.00397 2.81433 R3 2.62847 -0.00027 0.00000 0.00063 0.00065 2.62912 R4 4.15663 0.00079 0.00000 -0.01819 -0.01816 4.13847 R5 2.08183 0.00066 0.00000 0.00127 0.00127 2.08310 R6 2.81299 0.00007 0.00000 0.00329 0.00314 2.81614 R7 2.62510 0.00322 0.00000 0.00398 0.00403 2.62913 R8 4.09954 -0.00046 0.00000 0.00902 0.00905 4.10859 R9 2.12438 0.00015 0.00000 0.00021 0.00021 2.12458 R10 2.12765 0.00006 0.00000 0.00013 0.00013 2.12778 R11 2.87922 -0.00014 0.00000 -0.00018 -0.00034 2.87887 R12 2.12453 0.00001 0.00000 -0.00020 -0.00020 2.12432 R13 2.12779 0.00007 0.00000 -0.00010 -0.00010 2.12769 R14 2.29682 0.01236 0.00000 0.00680 0.00680 2.30363 R15 2.67129 0.00463 0.00000 -0.01229 -0.01230 2.65899 R16 2.80796 -0.00130 0.00000 0.00993 0.01000 2.81797 R17 2.30501 0.00145 0.00000 0.00085 0.00085 2.30586 R18 2.66432 -0.00441 0.00000 -0.00172 -0.00176 2.66255 R19 2.81961 0.00147 0.00000 0.00631 0.00624 2.82585 R20 2.07837 0.00017 0.00000 0.00016 0.00016 2.07853 R21 2.64294 0.00003 0.00000 0.00032 0.00038 2.64332 R22 2.07821 0.00021 0.00000 -0.00015 -0.00015 2.07806 R23 2.06271 0.00117 0.00000 0.00322 0.00322 2.06593 R24 2.66933 -0.00408 0.00000 -0.00340 -0.00326 2.66607 R25 2.06482 -0.00002 0.00000 -0.00109 -0.00109 2.06373 A1 2.03052 -0.00011 0.00000 0.00108 0.00099 2.03150 A2 2.10319 -0.00054 0.00000 -0.00404 -0.00400 2.09919 A3 1.70665 -0.00003 0.00000 -0.01342 -0.01339 1.69326 A4 2.09581 0.00047 0.00000 -0.00328 -0.00341 2.09240 A5 1.70757 0.00032 0.00000 0.02030 0.02035 1.72792 A6 1.60650 0.00024 0.00000 0.01082 0.01077 1.61727 A7 2.03666 -0.00077 0.00000 -0.01166 -0.01160 2.02506 A8 2.09889 0.00005 0.00000 0.00640 0.00624 2.10512 A9 1.65743 0.00162 0.00000 0.03405 0.03404 1.69147 A10 2.09056 0.00059 0.00000 -0.00029 -0.00034 2.09022 A11 1.76357 -0.00062 0.00000 -0.01516 -0.01505 1.74852 A12 1.60907 -0.00060 0.00000 -0.00243 -0.00257 1.60650 A13 1.92278 0.00027 0.00000 0.00040 0.00043 1.92321 A14 1.87598 -0.00033 0.00000 -0.00425 -0.00424 1.87174 A15 1.98532 -0.00040 0.00000 -0.00100 -0.00105 1.98427 A16 1.85501 0.00006 0.00000 0.00227 0.00226 1.85727 A17 1.91644 0.00007 0.00000 0.00064 0.00062 1.91706 A18 1.90325 0.00035 0.00000 0.00210 0.00214 1.90539 A19 1.98191 0.00005 0.00000 -0.00099 -0.00088 1.98103 A20 1.92342 0.00008 0.00000 -0.00145 -0.00149 1.92193 A21 1.87937 -0.00011 0.00000 -0.00023 -0.00026 1.87910 A22 1.91669 -0.00003 0.00000 0.00274 0.00267 1.91936 A23 1.90441 0.00009 0.00000 0.00006 0.00007 1.90447 A24 1.85315 -0.00009 0.00000 -0.00013 -0.00012 1.85303 A25 1.96892 0.01107 0.00000 0.05619 0.05613 2.02505 A26 2.42195 -0.01212 0.00000 -0.07839 -0.07840 2.34355 A27 1.89173 0.00106 0.00000 0.02181 0.02180 1.91353 A28 2.03185 -0.00068 0.00000 0.00185 0.00188 2.03373 A29 2.35018 -0.00066 0.00000 -0.00976 -0.00972 2.34046 A30 1.89984 0.00147 0.00000 0.00892 0.00866 1.90850 A31 1.88858 -0.00244 0.00000 -0.01384 -0.01403 1.87456 A32 2.10290 0.00021 0.00000 0.00293 0.00283 2.10573 A33 2.06593 -0.00002 0.00000 0.00127 0.00119 2.06712 A34 2.09337 -0.00002 0.00000 0.00067 0.00057 2.09394 A35 2.06430 -0.00074 0.00000 -0.00348 -0.00344 2.06086 A36 2.10649 0.00063 0.00000 0.00248 0.00245 2.10894 A37 2.09527 0.00018 0.00000 0.00234 0.00231 2.09758 A38 1.74849 0.00030 0.00000 0.00016 -0.00028 1.74821 A39 1.55898 -0.00013 0.00000 0.02387 0.02422 1.58320 A40 1.90236 -0.00151 0.00000 -0.03423 -0.03434 1.86802 A41 2.08407 0.00035 0.00000 -0.00953 -0.00970 2.07436 A42 1.87832 -0.00060 0.00000 -0.01608 -0.01626 1.86205 A43 2.18782 0.00103 0.00000 0.03011 0.03038 2.21820 A44 1.72880 -0.00150 0.00000 -0.02120 -0.02107 1.70773 A45 1.84441 0.00246 0.00000 0.03602 0.03603 1.88044 A46 1.66673 -0.00272 0.00000 -0.05442 -0.05397 1.61276 A47 1.85954 0.00075 0.00000 0.00325 0.00331 1.86285 A48 2.03974 0.00226 0.00000 0.05897 0.05855 2.09829 A49 2.22582 -0.00183 0.00000 -0.03464 -0.03511 2.19071 D1 2.94301 0.00012 0.00000 0.00513 0.00508 2.94810 D2 0.78441 0.00007 0.00000 0.00336 0.00336 0.78777 D3 -1.22966 0.00019 0.00000 0.00442 0.00443 -1.22523 D4 -0.54278 -0.00056 0.00000 -0.01494 -0.01498 -0.55776 D5 -2.70138 -0.00062 0.00000 -0.01670 -0.01671 -2.71809 D6 1.56773 -0.00050 0.00000 -0.01565 -0.01564 1.55210 D7 1.14968 0.00001 0.00000 0.00927 0.00917 1.15885 D8 -1.00892 -0.00004 0.00000 0.00750 0.00744 -1.00147 D9 -3.02299 0.00008 0.00000 0.00856 0.00852 -3.01447 D10 -0.00161 0.00042 0.00000 0.01132 0.01134 0.00973 D11 -2.92445 -0.00050 0.00000 -0.01378 -0.01378 -2.93823 D12 -2.78458 0.00103 0.00000 0.03121 0.03120 -2.75337 D13 0.57577 0.00011 0.00000 0.00611 0.00608 0.58185 D14 1.74849 0.00045 0.00000 0.00160 0.00161 1.75010 D15 -1.17435 -0.00047 0.00000 -0.02350 -0.02351 -1.19787 D16 -1.21794 -0.00009 0.00000 -0.01648 -0.01644 -1.23438 D17 0.87276 0.00027 0.00000 -0.02141 -0.02137 0.85139 D18 3.09698 0.00095 0.00000 0.01293 0.01272 3.10970 D19 0.84312 -0.00014 0.00000 -0.01381 -0.01399 0.82913 D20 2.93382 0.00022 0.00000 -0.01873 -0.01892 2.91490 D21 -1.12514 0.00090 0.00000 0.01560 0.01517 -1.10997 D22 2.95049 0.00042 0.00000 -0.01267 -0.01258 2.93791 D23 -1.24200 0.00078 0.00000 -0.01759 -0.01751 -1.25951 D24 0.98223 0.00146 0.00000 0.01674 0.01658 0.99881 D25 -0.76934 -0.00055 0.00000 -0.01514 -0.01513 -0.78447 D26 1.24473 -0.00052 0.00000 -0.01461 -0.01459 1.23014 D27 -2.92962 -0.00057 0.00000 -0.01556 -0.01551 -2.94513 D28 2.72764 -0.00018 0.00000 0.00023 0.00021 2.72784 D29 -1.54148 -0.00015 0.00000 0.00077 0.00075 -1.54073 D30 0.56736 -0.00019 0.00000 -0.00019 -0.00018 0.56718 D31 0.99957 0.00075 0.00000 0.01245 0.01249 1.01206 D32 3.01364 0.00078 0.00000 0.01299 0.01303 3.02667 D33 -1.16071 0.00073 0.00000 0.01203 0.01211 -1.14860 D34 2.92473 0.00044 0.00000 0.01036 0.01041 2.93514 D35 -0.01915 0.00005 0.00000 0.00245 0.00249 -0.01666 D36 -0.58502 -0.00011 0.00000 -0.00932 -0.00937 -0.59438 D37 2.75428 -0.00050 0.00000 -0.01723 -0.01728 2.73700 D38 1.23104 -0.00109 0.00000 -0.02851 -0.02850 1.20254 D39 -1.71284 -0.00147 0.00000 -0.03642 -0.03642 -1.74926 D40 1.16594 -0.00048 0.00000 0.00051 0.00096 1.16691 D41 3.08813 0.00046 0.00000 0.00624 0.00634 3.09447 D42 -0.89992 -0.00188 0.00000 -0.04349 -0.04422 -0.94415 D43 -0.90136 0.00002 0.00000 0.00656 0.00719 -0.89417 D44 1.02083 0.00095 0.00000 0.01230 0.01256 1.03339 D45 -2.96722 -0.00139 0.00000 -0.03743 -0.03800 -3.00522 D46 -3.01187 -0.00034 0.00000 0.00992 0.01049 -3.00138 D47 -1.08968 0.00060 0.00000 0.01566 0.01586 -1.07382 D48 1.20545 -0.00175 0.00000 -0.03407 -0.03470 1.17075 D49 -0.01485 0.00030 0.00000 0.01181 0.01183 -0.00302 D50 2.14741 0.00041 0.00000 0.01130 0.01129 2.15871 D51 -2.11123 0.00034 0.00000 0.01271 0.01269 -2.09854 D52 -2.17857 0.00018 0.00000 0.01152 0.01156 -2.16702 D53 -0.01631 0.00029 0.00000 0.01100 0.01102 -0.00529 D54 2.00823 0.00022 0.00000 0.01242 0.01241 2.02065 D55 2.07864 -0.00014 0.00000 0.00724 0.00726 2.08590 D56 -2.04228 -0.00003 0.00000 0.00673 0.00672 -2.03556 D57 -0.01774 -0.00010 0.00000 0.00814 0.00812 -0.00962 D58 3.00588 0.00187 0.00000 0.01931 0.01854 3.02442 D59 -0.10596 0.00176 0.00000 0.03080 0.03105 -0.07491 D60 1.25807 0.00008 0.00000 0.03858 0.03835 1.29642 D61 -0.40028 -0.00002 0.00000 0.01273 0.01248 -0.38780 D62 -3.03838 -0.00166 0.00000 -0.00449 -0.00463 -3.04301 D63 -1.92514 0.00101 0.00000 0.02722 0.02691 -1.89823 D64 2.69969 0.00091 0.00000 0.00137 0.00105 2.70074 D65 0.06159 -0.00074 0.00000 -0.01585 -0.01607 0.04552 D66 -3.07884 0.00014 0.00000 -0.01618 -0.01635 -3.09519 D67 0.10961 -0.00216 0.00000 -0.03407 -0.03421 0.07540 D68 -1.24299 0.00080 0.00000 0.03144 0.03209 -1.21090 D69 3.13016 -0.00150 0.00000 -0.00042 0.00024 3.13040 D70 0.51842 -0.00256 0.00000 -0.02744 -0.02888 0.48954 D71 1.83960 0.00372 0.00000 0.05460 0.05496 1.89456 D72 -0.07044 0.00142 0.00000 0.02273 0.02311 -0.04732 D73 -2.68218 0.00036 0.00000 -0.00429 -0.00601 -2.68819 D74 0.00194 -0.00007 0.00000 0.00583 0.00582 0.00776 D75 2.94713 0.00037 0.00000 0.01370 0.01370 2.96084 D76 -2.92214 -0.00101 0.00000 -0.01942 -0.01942 -2.94156 D77 0.02306 -0.00058 0.00000 -0.01154 -0.01154 0.01152 D78 0.05883 -0.00071 0.00000 -0.01770 -0.01758 0.04125 D79 1.88629 -0.00116 0.00000 -0.02625 -0.02585 1.86044 D80 -1.85999 0.00186 0.00000 0.04466 0.04407 -1.81592 D81 -1.82242 -0.00010 0.00000 0.00477 0.00436 -1.81805 D82 0.00505 -0.00055 0.00000 -0.00378 -0.00391 0.00114 D83 2.54196 0.00247 0.00000 0.06714 0.06601 2.60797 D84 1.86058 -0.00157 0.00000 0.00205 0.00194 1.86252 D85 -2.59514 -0.00202 0.00000 -0.00650 -0.00633 -2.60147 D86 -0.05823 0.00099 0.00000 0.06442 0.06358 0.00535 Item Value Threshold Converged? Maximum Force 0.012361 0.000450 NO RMS Force 0.001992 0.000300 NO Maximum Displacement 0.110934 0.001800 NO RMS Displacement 0.025524 0.001200 NO Predicted change in Energy=-2.004178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529700 -1.318858 0.146220 2 6 0 -1.417156 1.394627 0.102679 3 1 0 -1.197098 2.469022 -0.008585 4 1 0 -1.402114 -2.410011 0.059982 5 6 0 -1.140206 0.805821 1.443353 6 1 0 -0.140083 1.153902 1.820975 7 1 0 -1.909816 1.218066 2.154383 8 6 0 -1.200947 -0.716205 1.467840 9 1 0 -0.230275 -1.133066 1.852187 10 1 0 -1.993283 -1.041934 2.198465 11 6 0 1.322442 -1.159591 0.035102 12 8 0 1.777884 -2.230998 0.396605 13 6 0 1.365848 1.107962 -0.050650 14 8 0 1.804288 2.197570 0.280149 15 8 0 1.913984 -0.014892 0.600444 16 6 0 -2.358292 -0.637384 -0.739592 17 1 0 -2.901478 -1.178337 -1.528335 18 6 0 -2.305308 0.760245 -0.760100 19 1 0 -2.814638 1.321173 -1.557093 20 6 0 0.279523 -0.750557 -0.949122 21 1 0 0.020875 -1.437085 -1.759654 22 6 0 0.304147 0.659014 -1.003221 23 1 0 0.058748 1.264744 -1.878152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716167 0.000000 3 H 3.805605 1.102330 0.000000 4 H 1.101967 3.804908 4.883820 0.000000 5 C 2.519627 1.490235 2.208528 3.510540 0.000000 6 H 3.293993 2.154393 2.488797 4.170768 1.124280 7 H 3.257790 2.117399 2.598324 4.219861 1.125970 8 C 1.489279 2.523098 3.510772 2.211677 1.523435 9 H 2.152522 3.295254 4.168004 2.493150 2.180459 10 H 2.122100 3.265130 4.222771 2.606574 2.170745 11 C 2.858746 3.746197 4.417785 2.997896 3.451181 12 O 3.440175 4.841469 5.577175 3.202772 4.339723 13 C 3.783174 2.801927 2.902231 4.477721 2.933196 14 O 4.847543 3.324743 3.027436 5.617766 3.458331 15 O 3.710203 3.651165 4.027353 4.126161 3.272941 16 C 1.391270 2.392535 3.395954 2.166980 2.886489 17 H 2.169252 3.388741 4.303230 2.507561 3.983704 18 C 2.397009 1.391273 2.170905 3.396883 2.492939 19 H 3.394422 2.170989 2.516322 4.304868 3.474476 20 C 2.189983 2.930327 3.664793 2.569043 3.187771 21 H 2.459800 3.681686 4.450548 2.506504 4.078969 22 C 2.931925 2.174172 2.553265 3.668875 2.844896 23 H 3.646402 2.473632 2.553961 4.403897 3.560969 6 7 8 9 10 6 H 0.000000 7 H 1.802008 0.000000 8 C 2.178862 2.171461 0.000000 9 H 2.288959 2.905168 1.124144 0.000000 10 H 2.898025 2.261971 1.125925 1.799002 0.000000 11 C 3.268115 4.537852 2.935443 2.390279 3.960810 12 O 4.143063 5.346490 3.509355 2.712356 4.345373 13 C 2.402689 3.950223 3.495974 3.345236 4.578682 14 O 2.691461 4.273961 4.351107 4.207598 5.347510 15 O 2.659881 4.307709 3.308627 2.723053 4.344562 16 C 3.832187 3.466831 2.493675 3.389908 2.988155 17 H 4.927730 4.504283 3.475981 4.308748 3.838290 18 C 3.391919 2.976614 2.891926 3.835940 3.478264 19 H 4.311910 3.821569 3.988124 4.932080 4.512551 20 C 3.387695 4.277900 2.834551 2.872898 3.893309 21 H 4.422672 5.108531 3.525513 3.633305 4.458664 22 C 2.901437 3.896746 3.203542 3.413285 4.292109 23 H 3.706125 4.487624 4.087378 4.443924 5.113747 11 12 13 14 15 11 C 0.000000 12 O 1.219026 0.000000 13 C 2.269589 3.393886 0.000000 14 O 3.400405 4.430177 1.220206 0.000000 15 O 1.407078 2.229618 1.408963 2.238216 0.000000 16 C 3.797453 4.575860 4.170142 5.138473 4.520567 17 H 4.504019 5.168164 5.061698 6.067256 5.392030 18 C 4.180752 5.192105 3.755211 4.476248 4.500483 19 H 5.079833 6.125856 4.448740 5.047574 5.366554 20 C 1.491203 2.499555 2.332691 3.539416 2.369351 21 H 2.234329 2.892548 3.347672 4.533439 3.343136 22 C 2.328597 3.533212 1.495378 2.502921 2.370120 23 H 3.336895 4.511115 2.252300 2.928367 3.350046 16 17 18 19 20 16 C 0.000000 17 H 1.099908 0.000000 18 C 1.398783 2.168803 0.000000 19 H 2.170831 2.501184 1.099661 0.000000 20 C 2.648542 3.261480 2.999934 3.772999 0.000000 21 H 2.709333 2.942892 3.352387 3.960954 1.093243 22 C 2.973000 3.731975 2.622710 3.236054 1.410824 23 H 3.279709 3.854084 2.663329 2.891818 2.230085 21 22 23 21 H 0.000000 22 C 2.246345 0.000000 23 H 2.704691 1.092078 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 -1.392872 -1.368872 0.123310 2 6 0 -1.357628 1.346898 0.153508 3 1 0 -1.176891 2.430020 0.057012 4 1 0 -1.243734 -2.452927 -0.006746 5 6 0 -0.951674 0.728915 1.447378 6 1 0 0.067242 1.095510 1.749739 7 1 0 -1.668728 1.098089 2.233097 8 6 0 -0.969061 -0.794325 1.430303 9 1 0 0.041714 -1.193092 1.718432 10 1 0 -1.687188 -1.163733 2.214865 11 6 0 1.434095 -1.122597 -0.223149 12 8 0 1.947397 -2.189897 0.065669 13 6 0 1.408900 1.146767 -0.242808 14 8 0 1.844404 2.239049 0.083012 15 8 0 2.040589 0.022623 0.325036 16 6 0 -2.311998 -0.687379 -0.668149 17 1 0 -2.905640 -1.221628 -1.424433 18 6 0 -2.298646 0.711226 -0.650264 19 1 0 -2.888970 1.279171 -1.383892 20 6 0 0.300457 -0.716853 -1.102878 21 1 0 -0.007718 -1.387560 -1.909328 22 6 0 0.282378 0.693797 -1.115689 23 1 0 -0.052920 1.316480 -1.947841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2190789 0.8821144 0.6775423 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6929315156 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 0.015807 -0.000976 -0.019274 Ang= 2.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496853607568E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-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 -0.000346736 0.000412530 -0.000389121 2 6 -0.000256729 0.000509913 0.000466305 3 1 -0.000280659 0.000061632 0.000421854 4 1 0.000029452 0.000012885 0.000802665 5 6 0.000141222 -0.000359159 -0.000356986 6 1 -0.000303909 0.000099219 0.000256770 7 1 0.000043047 -0.000041546 0.000043224 8 6 0.000091960 0.000333474 -0.000209467 9 1 -0.000126968 0.000065752 0.000328764 10 1 -0.000262486 -0.000073991 -0.000341792 11 6 -0.001407907 -0.001015696 -0.003510524 12 8 0.000171917 -0.003856307 0.002817279 13 6 -0.007026914 0.001368555 0.000625970 14 8 0.001709861 -0.000091758 -0.000191297 15 8 0.000632698 0.002953816 -0.003179673 16 6 0.000690327 -0.000992890 -0.001453042 17 1 -0.000788689 -0.000105350 0.000608033 18 6 0.000578223 -0.000252664 -0.001119354 19 1 -0.000420393 0.000086370 0.000330736 20 6 0.004246961 0.003361109 0.001373377 21 1 -0.002808437 0.001600710 0.000728065 22 6 0.007844321 -0.005107110 0.000614168 23 1 -0.002150161 0.001030506 0.001334043 ------------------------------------------------------------------- Cartesian Forces: Max 0.007844321 RMS 0.001937520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004289021 RMS 0.000786270 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 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06411 0.00055 0.00110 0.00412 0.00646 Eigenvalues --- 0.01166 0.01357 0.01560 0.01780 0.01964 Eigenvalues --- 0.02219 0.02474 0.02941 0.03083 0.03227 Eigenvalues --- 0.03263 0.03779 0.04166 0.04238 0.04542 Eigenvalues --- 0.04606 0.05092 0.05223 0.05963 0.06647 Eigenvalues --- 0.06968 0.07415 0.07614 0.08793 0.09320 Eigenvalues --- 0.09946 0.10033 0.10927 0.11364 0.12712 Eigenvalues --- 0.13163 0.13461 0.16114 0.18073 0.18979 Eigenvalues --- 0.29237 0.29531 0.30647 0.32112 0.32115 Eigenvalues --- 0.32515 0.32660 0.33475 0.36166 0.37268 Eigenvalues --- 0.37789 0.38728 0.39174 0.41138 0.41225 Eigenvalues --- 0.42199 0.47322 0.51120 0.67206 0.75909 Eigenvalues --- 0.93176 1.17204 1.31389 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D80 D13 1 0.48195 0.46804 -0.18338 0.17161 -0.16461 D12 D37 D36 D30 A46 1 -0.16309 0.16052 0.15988 -0.15807 -0.15558 RFO step: Lambda0=5.624508573D-05 Lambda=-1.24908296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05107813 RMS(Int)= 0.00166014 Iteration 2 RMS(Cart)= 0.00178231 RMS(Int)= 0.00030704 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00030702 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08242 -0.00007 0.00000 0.00085 0.00085 2.08327 R2 2.81433 -0.00018 0.00000 -0.00033 -0.00047 2.81386 R3 2.62912 -0.00035 0.00000 0.00619 0.00631 2.63543 R4 4.13847 0.00039 0.00000 -0.02882 -0.02866 4.10981 R5 2.08310 -0.00004 0.00000 0.00012 0.00012 2.08323 R6 2.81614 -0.00010 0.00000 0.00203 0.00206 2.81820 R7 2.62913 0.00042 0.00000 0.00618 0.00613 2.63526 R8 4.10859 0.00085 0.00000 0.01291 0.01280 4.12139 R9 2.12458 -0.00015 0.00000 -0.00139 -0.00139 2.12320 R10 2.12778 -0.00002 0.00000 0.00065 0.00065 2.12843 R11 2.87887 -0.00026 0.00000 -0.00259 -0.00274 2.87614 R12 2.12432 -0.00002 0.00000 -0.00118 -0.00118 2.12314 R13 2.12769 -0.00002 0.00000 0.00103 0.00103 2.12872 R14 2.30363 0.00429 0.00000 0.00270 0.00270 2.30632 R15 2.65899 0.00167 0.00000 -0.00594 -0.00619 2.65280 R16 2.81797 -0.00125 0.00000 0.00246 0.00273 2.82069 R17 2.30586 0.00048 0.00000 -0.00054 -0.00054 2.30532 R18 2.66255 -0.00117 0.00000 0.01361 0.01317 2.67573 R19 2.82585 -0.00400 0.00000 -0.02190 -0.02192 2.80393 R20 2.07853 0.00001 0.00000 -0.00070 -0.00070 2.07782 R21 2.64332 -0.00048 0.00000 -0.00276 -0.00269 2.64062 R22 2.07806 0.00000 0.00000 0.00002 0.00002 2.07808 R23 2.06593 -0.00088 0.00000 -0.00305 -0.00305 2.06288 R24 2.66607 -0.00149 0.00000 -0.00159 -0.00111 2.66496 R25 2.06373 -0.00001 0.00000 -0.00140 -0.00140 2.06233 A1 2.03150 -0.00013 0.00000 0.00224 0.00218 2.03368 A2 2.09919 -0.00036 0.00000 -0.00369 -0.00389 2.09530 A3 1.69326 0.00020 0.00000 0.00605 0.00607 1.69933 A4 2.09240 0.00040 0.00000 -0.00937 -0.00962 2.08278 A5 1.72792 0.00012 0.00000 0.00683 0.00684 1.73476 A6 1.61727 -0.00006 0.00000 0.01617 0.01625 1.63353 A7 2.02506 0.00001 0.00000 -0.01252 -0.01270 2.01236 A8 2.10512 -0.00018 0.00000 0.00325 0.00296 2.10809 A9 1.69147 0.00022 0.00000 0.03369 0.03388 1.72534 A10 2.09022 0.00010 0.00000 -0.00277 -0.00288 2.08733 A11 1.74852 0.00021 0.00000 -0.00220 -0.00228 1.74624 A12 1.60650 -0.00022 0.00000 0.00135 0.00124 1.60773 A13 1.92321 0.00023 0.00000 0.00061 0.00077 1.92397 A14 1.87174 0.00002 0.00000 -0.00099 -0.00093 1.87081 A15 1.98427 -0.00024 0.00000 0.00115 0.00077 1.98504 A16 1.85727 -0.00015 0.00000 -0.00347 -0.00352 1.85375 A17 1.91706 0.00013 0.00000 0.00517 0.00519 1.92225 A18 1.90539 0.00000 0.00000 -0.00304 -0.00283 1.90255 A19 1.98103 -0.00002 0.00000 -0.00097 -0.00156 1.97947 A20 1.92193 0.00031 0.00000 0.00664 0.00678 1.92871 A21 1.87910 -0.00035 0.00000 -0.00791 -0.00770 1.87141 A22 1.91936 -0.00010 0.00000 0.00163 0.00180 1.92116 A23 1.90447 0.00014 0.00000 0.00201 0.00216 1.90663 A24 1.85303 0.00001 0.00000 -0.00170 -0.00177 1.85126 A25 2.02505 0.00128 0.00000 0.00120 0.00136 2.02642 A26 2.34355 0.00134 0.00000 0.00439 0.00456 2.34810 A27 1.91353 -0.00260 0.00000 -0.00604 -0.00641 1.90711 A28 2.03373 -0.00072 0.00000 -0.02774 -0.02760 2.00613 A29 2.34046 0.00163 0.00000 0.03712 0.03724 2.37771 A30 1.90850 -0.00087 0.00000 -0.00811 -0.00918 1.89931 A31 1.87456 0.00146 0.00000 0.01052 0.00899 1.88355 A32 2.10573 0.00015 0.00000 0.00517 0.00487 2.11061 A33 2.06712 -0.00030 0.00000 -0.00321 -0.00343 2.06369 A34 2.09394 0.00022 0.00000 0.00529 0.00500 2.09894 A35 2.06086 0.00006 0.00000 0.00108 0.00089 2.06175 A36 2.10894 0.00001 0.00000 0.00025 0.00024 2.10918 A37 2.09758 0.00000 0.00000 0.00227 0.00225 2.09983 A38 1.74821 -0.00003 0.00000 0.07660 0.07676 1.82497 A39 1.58320 -0.00102 0.00000 -0.02277 -0.02232 1.56089 A40 1.86802 0.00021 0.00000 0.00990 0.00904 1.87706 A41 2.07436 0.00010 0.00000 -0.01719 -0.01736 2.05700 A42 1.86205 0.00081 0.00000 -0.00057 -0.00194 1.86011 A43 2.21820 -0.00043 0.00000 -0.01179 -0.01210 2.20610 A44 1.70773 -0.00045 0.00000 0.03731 0.03717 1.74490 A45 1.88044 -0.00019 0.00000 -0.01025 -0.01054 1.86990 A46 1.61276 -0.00090 0.00000 -0.03845 -0.03825 1.57450 A47 1.86285 0.00129 0.00000 0.01166 0.01178 1.87464 A48 2.09829 -0.00073 0.00000 -0.00588 -0.00549 2.09279 A49 2.19071 0.00023 0.00000 0.00353 0.00275 2.19346 D1 2.94810 0.00023 0.00000 -0.02128 -0.02129 2.92681 D2 0.78777 0.00014 0.00000 -0.02781 -0.02774 0.76003 D3 -1.22523 0.00015 0.00000 -0.02488 -0.02489 -1.25012 D4 -0.55776 -0.00013 0.00000 -0.05345 -0.05345 -0.61122 D5 -2.71809 -0.00022 0.00000 -0.05998 -0.05990 -2.77799 D6 1.55210 -0.00021 0.00000 -0.05705 -0.05705 1.49505 D7 1.15885 -0.00003 0.00000 -0.03256 -0.03264 1.12622 D8 -1.00147 -0.00012 0.00000 -0.03908 -0.03908 -1.04056 D9 -3.01447 -0.00010 0.00000 -0.03616 -0.03623 -3.05070 D10 0.00973 0.00024 0.00000 0.02320 0.02326 0.03299 D11 -2.93823 -0.00021 0.00000 -0.01969 -0.01964 -2.95787 D12 -2.75337 0.00055 0.00000 0.05546 0.05536 -2.69801 D13 0.58185 0.00011 0.00000 0.01256 0.01246 0.59431 D14 1.75010 0.00038 0.00000 0.03942 0.03948 1.78957 D15 -1.19787 -0.00006 0.00000 -0.00347 -0.00342 -1.20129 D16 -1.23438 0.00096 0.00000 -0.00945 -0.00895 -1.24333 D17 0.85139 0.00084 0.00000 -0.02301 -0.02300 0.82839 D18 3.10970 0.00002 0.00000 -0.04235 -0.04269 3.06701 D19 0.82913 0.00090 0.00000 -0.00411 -0.00358 0.82556 D20 2.91490 0.00077 0.00000 -0.01767 -0.01762 2.89728 D21 -1.10997 -0.00005 0.00000 -0.03700 -0.03732 -1.14729 D22 2.93791 0.00131 0.00000 -0.00925 -0.00876 2.92914 D23 -1.25951 0.00119 0.00000 -0.02281 -0.02281 -1.28232 D24 0.99881 0.00037 0.00000 -0.04215 -0.04251 0.95630 D25 -0.78447 -0.00012 0.00000 -0.05356 -0.05347 -0.83794 D26 1.23014 -0.00016 0.00000 -0.05791 -0.05776 1.17238 D27 -2.94513 -0.00029 0.00000 -0.06170 -0.06149 -3.00662 D28 2.72784 0.00015 0.00000 -0.02015 -0.02026 2.70758 D29 -1.54073 0.00010 0.00000 -0.02449 -0.02455 -1.56528 D30 0.56718 -0.00002 0.00000 -0.02828 -0.02828 0.53890 D31 1.01206 0.00025 0.00000 -0.01967 -0.01959 0.99247 D32 3.02667 0.00021 0.00000 -0.02401 -0.02388 3.00279 D33 -1.14860 0.00008 0.00000 -0.02781 -0.02761 -1.17621 D34 2.93514 0.00024 0.00000 0.02504 0.02512 2.96026 D35 -0.01666 -0.00014 0.00000 0.00342 0.00352 -0.01314 D36 -0.59438 0.00001 0.00000 -0.01338 -0.01337 -0.60775 D37 2.73700 -0.00037 0.00000 -0.03499 -0.03497 2.70203 D38 1.20254 0.00014 0.00000 -0.01561 -0.01577 1.18676 D39 -1.74926 -0.00024 0.00000 -0.03722 -0.03738 -1.78664 D40 1.16691 -0.00097 0.00000 -0.06883 -0.06895 1.09796 D41 3.09447 0.00021 0.00000 -0.04427 -0.04441 3.05006 D42 -0.94415 0.00000 0.00000 -0.06061 -0.06030 -1.00445 D43 -0.89417 -0.00109 0.00000 -0.06430 -0.06442 -0.95858 D44 1.03339 0.00009 0.00000 -0.03975 -0.03988 0.99352 D45 -3.00522 -0.00012 0.00000 -0.05608 -0.05577 -3.06099 D46 -3.00138 -0.00117 0.00000 -0.06144 -0.06140 -3.06278 D47 -1.07382 0.00001 0.00000 -0.03688 -0.03686 -1.11068 D48 1.17075 -0.00019 0.00000 -0.05322 -0.05275 1.11800 D49 -0.00302 -0.00008 0.00000 0.05654 0.05660 0.05359 D50 2.15871 0.00024 0.00000 0.06579 0.06575 2.22446 D51 -2.09854 0.00028 0.00000 0.06582 0.06588 -2.03266 D52 -2.16702 -0.00031 0.00000 0.05090 0.05099 -2.11602 D53 -0.00529 0.00001 0.00000 0.06014 0.06014 0.05485 D54 2.02065 0.00005 0.00000 0.06017 0.06027 2.08091 D55 2.08590 -0.00020 0.00000 0.05389 0.05393 2.13983 D56 -2.03556 0.00011 0.00000 0.06313 0.06308 -1.97248 D57 -0.00962 0.00016 0.00000 0.06316 0.06320 0.05358 D58 3.02442 0.00137 0.00000 0.07644 0.07635 3.10077 D59 -0.07491 0.00092 0.00000 0.08539 0.08518 0.01027 D60 1.29642 -0.00133 0.00000 -0.08239 -0.08278 1.21364 D61 -0.38780 -0.00015 0.00000 -0.09566 -0.09542 -0.48322 D62 -3.04301 -0.00086 0.00000 -0.04176 -0.04166 -3.08467 D63 -1.89823 -0.00080 0.00000 -0.09382 -0.09411 -1.99234 D64 2.70074 0.00038 0.00000 -0.10709 -0.10675 2.59399 D65 0.04552 -0.00033 0.00000 -0.05319 -0.05299 -0.00747 D66 -3.09519 -0.00009 0.00000 -0.04667 -0.04818 3.13981 D67 0.07540 -0.00112 0.00000 -0.08469 -0.08457 -0.00916 D68 -1.21090 -0.00026 0.00000 0.01276 0.01252 -1.19838 D69 3.13040 -0.00023 0.00000 0.00668 0.00600 3.13640 D70 0.48954 -0.00175 0.00000 -0.01117 -0.01141 0.47812 D71 1.89456 0.00096 0.00000 0.05834 0.05833 1.95289 D72 -0.04732 0.00099 0.00000 0.05226 0.05181 0.00448 D73 -2.68819 -0.00053 0.00000 0.03441 0.03440 -2.65379 D74 0.00776 -0.00006 0.00000 0.02099 0.02096 0.02872 D75 2.96084 0.00033 0.00000 0.04224 0.04222 3.00305 D76 -2.94156 -0.00049 0.00000 -0.02160 -0.02163 -2.96318 D77 0.01152 -0.00011 0.00000 -0.00036 -0.00037 0.01115 D78 0.04125 0.00001 0.00000 0.04778 0.04797 0.08922 D79 1.86044 -0.00005 0.00000 0.09031 0.09031 1.95075 D80 -1.81592 0.00125 0.00000 0.10611 0.10621 -1.70971 D81 -1.81805 -0.00037 0.00000 -0.04185 -0.04176 -1.85981 D82 0.00114 -0.00043 0.00000 0.00068 0.00058 0.00172 D83 2.60797 0.00086 0.00000 0.01648 0.01648 2.62445 D84 1.86252 -0.00141 0.00000 0.01945 0.01954 1.88206 D85 -2.60147 -0.00146 0.00000 0.06198 0.06188 -2.53959 D86 0.00535 -0.00017 0.00000 0.07778 0.07778 0.08314 Item Value Threshold Converged? Maximum Force 0.004289 0.000450 NO RMS Force 0.000786 0.000300 NO Maximum Displacement 0.232240 0.001800 NO RMS Displacement 0.051016 0.001200 NO Predicted change in Energy=-7.358963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.539819 -1.321452 0.129936 2 6 0 -1.416139 1.390651 0.116486 3 1 0 -1.214994 2.471935 0.041369 4 1 0 -1.422936 -2.413733 0.037270 5 6 0 -1.149355 0.784069 1.452500 6 1 0 -0.140333 1.103314 1.829746 7 1 0 -1.903744 1.213986 2.169893 8 6 0 -1.258672 -0.733898 1.468944 9 1 0 -0.327062 -1.182886 1.908042 10 1 0 -2.102477 -1.037966 2.150463 11 6 0 1.384102 -1.136728 0.046914 12 8 0 1.840462 -2.195840 0.446319 13 6 0 1.405589 1.137556 -0.113840 14 8 0 1.875028 2.222142 0.188663 15 8 0 2.036880 0.023917 0.491266 16 6 0 -2.357441 -0.628372 -0.762290 17 1 0 -2.917327 -1.159744 -1.545330 18 6 0 -2.307252 0.768074 -0.757013 19 1 0 -2.835755 1.345357 -1.529485 20 6 0 0.292148 -0.756915 -0.897212 21 1 0 0.045069 -1.455423 -1.698897 22 6 0 0.311495 0.650157 -0.989623 23 1 0 0.009877 1.235026 -1.860240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714955 0.000000 3 H 3.808298 1.102396 0.000000 4 H 1.102419 3.805215 4.890093 0.000000 5 C 2.516914 1.491325 2.201021 3.507657 0.000000 6 H 3.275272 2.155343 2.495258 4.150622 1.123546 7 H 3.274494 2.117888 2.566598 4.235517 1.126314 8 C 1.489029 2.523420 3.509593 2.213260 1.521987 9 H 2.156767 3.319466 4.198882 2.493133 2.180045 10 H 2.116478 3.241343 4.189905 2.611531 2.171498 11 C 2.930927 3.772775 4.447221 3.083877 3.476138 12 O 3.505845 4.855631 5.593560 3.296143 4.339500 13 C 3.844681 2.842403 2.944845 4.542581 3.017634 14 O 4.921553 3.395345 3.103600 5.691294 3.579418 15 O 3.838405 3.732527 4.095105 4.256592 3.413780 16 C 1.394608 2.394733 3.400434 2.167974 2.891325 17 H 2.174901 3.394070 4.313310 2.512035 3.986367 18 C 2.396195 1.394519 2.175679 3.396587 2.494581 19 H 3.397793 2.174070 2.522623 4.310631 3.471488 20 C 2.174819 2.925383 3.684818 2.561214 3.158118 21 H 2.423726 3.678434 4.476653 2.467321 4.046391 22 C 2.927117 2.180947 2.590751 3.667449 2.848856 23 H 3.591370 2.442373 2.578055 4.355106 3.538563 6 7 8 9 10 6 H 0.000000 7 H 1.799324 0.000000 8 C 2.180873 2.168340 0.000000 9 H 2.295149 2.880883 1.123519 0.000000 10 H 2.921977 2.260788 1.126469 1.797741 0.000000 11 C 3.243483 4.565395 3.027985 2.528638 4.073194 12 O 4.089234 5.349457 3.575984 2.803724 4.448769 13 C 2.483662 4.021562 3.620198 3.531931 4.708131 14 O 2.829595 4.384149 4.494148 4.404507 5.504318 15 O 2.774326 4.445511 3.520057 3.008629 4.584191 16 C 3.825305 3.492538 2.489344 3.400088 2.952440 17 H 4.921816 4.523807 3.466747 4.316919 3.786515 18 C 3.391054 2.988049 2.882764 3.850964 3.428868 19 H 4.313736 3.817238 3.975056 4.949964 4.445216 20 C 3.329233 4.255999 2.829181 2.904191 3.886070 21 H 4.362663 5.088335 3.500793 3.636312 4.427617 22 C 2.891080 3.899709 3.228867 3.487731 4.305481 23 H 3.695390 4.461430 4.070546 4.489964 5.070924 11 12 13 14 15 11 C 0.000000 12 O 1.220454 0.000000 13 C 2.280059 3.407993 0.000000 14 O 3.397515 4.425624 1.219922 0.000000 15 O 1.403803 2.228883 1.415935 2.224850 0.000000 16 C 3.861655 4.641129 4.207063 5.190716 4.615944 17 H 4.586727 5.260866 5.100427 6.116417 5.485704 18 C 4.230918 5.237969 3.786209 4.527702 4.580770 19 H 5.143245 6.189578 4.476185 5.090409 5.438034 20 C 1.492647 2.504567 2.332905 3.543927 2.362554 21 H 2.223158 2.893717 3.329708 4.520632 3.309466 22 C 2.327628 3.535444 1.483778 2.510803 2.358424 23 H 3.339304 4.521294 2.237728 2.941291 3.332433 16 17 18 19 20 16 C 0.000000 17 H 1.099537 0.000000 18 C 1.397358 2.170281 0.000000 19 H 2.170939 2.506479 1.099674 0.000000 20 C 2.656134 3.298948 3.016973 3.821399 0.000000 21 H 2.708007 2.981074 3.371127 4.021470 1.091631 22 C 2.968086 3.742973 2.631700 3.268017 1.410236 23 H 3.206546 3.795078 2.608493 2.866913 2.230455 21 22 23 21 H 0.000000 22 C 2.237748 0.000000 23 H 2.695513 1.091339 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 -1.464501 -1.342218 0.041518 2 6 0 -1.341534 1.365379 0.198928 3 1 0 -1.145353 2.450057 0.182704 4 1 0 -1.353820 -2.425573 -0.130001 5 6 0 -0.991456 0.673382 1.472756 6 1 0 0.039310 0.971176 1.806218 7 1 0 -1.699243 1.052208 2.262764 8 6 0 -1.099736 -0.842809 1.396045 9 1 0 -0.142451 -1.315955 1.745378 10 1 0 -1.899118 -1.194375 2.107609 11 6 0 1.448460 -1.140754 -0.212253 12 8 0 1.928854 -2.221992 0.087169 13 6 0 1.460125 1.139245 -0.223957 14 8 0 1.947785 2.203475 0.119278 15 8 0 2.128016 -0.009220 0.265760 16 6 0 -2.336446 -0.595276 -0.750140 17 1 0 -2.944477 -1.076276 -1.529831 18 6 0 -2.285831 0.797994 -0.656093 19 1 0 -2.861723 1.422675 -1.354237 20 6 0 0.299421 -0.704086 -1.059027 21 1 0 0.002386 -1.349383 -1.887895 22 6 0 0.313122 0.706083 -1.059632 23 1 0 -0.042496 1.345692 -1.869235 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2253478 0.8534549 0.6588031 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 468.5548612309 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999821 -0.012894 0.007330 0.011763 Ang= -2.17 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) = -0.492976211171E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002118013 0.000284197 -0.001533411 2 6 -0.000373050 -0.001106655 0.001571103 3 1 0.000654977 -0.000443187 -0.001305543 4 1 0.000302456 0.000347026 0.000866882 5 6 0.000186989 0.000203165 -0.000568966 6 1 0.000601554 -0.000158101 -0.000702886 7 1 0.000008699 0.000058468 0.000017987 8 6 0.001032916 -0.000400749 0.000175526 9 1 0.000732299 0.000043881 -0.001140995 10 1 -0.000119122 0.000200709 -0.000015694 11 6 -0.000431087 -0.001321477 -0.001983719 12 8 -0.001388458 -0.001159356 0.001578262 13 6 0.003835752 -0.003470353 0.005307062 14 8 -0.001816097 0.001658010 -0.001497529 15 8 -0.002197419 0.003512227 0.000843010 16 6 -0.000553862 0.000837655 0.000513653 17 1 0.000380271 -0.000137228 -0.000053033 18 6 0.000996800 -0.000606474 -0.000501943 19 1 0.000426453 0.000049148 -0.000113593 20 6 0.002561522 -0.000519008 0.000874482 21 1 -0.003523711 0.000161162 -0.001028298 22 6 -0.002295977 0.001123025 -0.000700171 23 1 -0.001139915 0.000843913 -0.000602183 ------------------------------------------------------------------- Cartesian Forces: Max 0.005307062 RMS 0.001449334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003876851 RMS 0.000942685 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06452 -0.00321 0.00180 0.00392 0.00834 Eigenvalues --- 0.01167 0.01360 0.01682 0.01777 0.02086 Eigenvalues --- 0.02336 0.02786 0.02944 0.03088 0.03227 Eigenvalues --- 0.03265 0.03787 0.04184 0.04243 0.04548 Eigenvalues --- 0.04602 0.05127 0.05395 0.06331 0.06669 Eigenvalues --- 0.06976 0.07429 0.07616 0.08806 0.09317 Eigenvalues --- 0.10039 0.10050 0.11040 0.11449 0.12884 Eigenvalues --- 0.13185 0.13468 0.16188 0.18099 0.19538 Eigenvalues --- 0.29254 0.29626 0.30718 0.32112 0.32117 Eigenvalues --- 0.32648 0.32707 0.33476 0.36172 0.37267 Eigenvalues --- 0.37908 0.38733 0.39183 0.41140 0.41235 Eigenvalues --- 0.42290 0.47407 0.51283 0.67229 0.75948 Eigenvalues --- 0.93281 1.17238 1.31461 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D12 D13 1 -0.48724 -0.46469 0.18743 0.16940 0.16434 D37 D36 D4 D80 D30 1 -0.16421 -0.16051 -0.15760 -0.15260 0.15130 RFO step: Lambda0=7.753814599D-05 Lambda=-4.38648977D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09896292 RMS(Int)= 0.00453057 Iteration 2 RMS(Cart)= 0.00549152 RMS(Int)= 0.00160420 Iteration 3 RMS(Cart)= 0.00001838 RMS(Int)= 0.00160415 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08327 -0.00038 0.00000 -0.00168 -0.00168 2.08159 R2 2.81386 -0.00089 0.00000 0.00094 0.00131 2.81517 R3 2.63543 0.00010 0.00000 0.00239 0.00193 2.63736 R4 4.10981 -0.00388 0.00000 -0.06040 -0.06045 4.04936 R5 2.08323 -0.00023 0.00000 -0.00076 -0.00076 2.08246 R6 2.81820 -0.00102 0.00000 -0.00567 -0.00587 2.81233 R7 2.63526 -0.00038 0.00000 -0.00246 -0.00273 2.63253 R8 4.12139 -0.00342 0.00000 0.02892 0.02925 4.15064 R9 2.12320 0.00026 0.00000 0.00388 0.00388 2.12708 R10 2.12843 0.00003 0.00000 -0.00134 -0.00134 2.12708 R11 2.87614 -0.00035 0.00000 -0.00201 -0.00173 2.87441 R12 2.12314 0.00014 0.00000 0.00120 0.00120 2.12434 R13 2.12872 0.00003 0.00000 -0.00052 -0.00052 2.12819 R14 2.30632 0.00100 0.00000 -0.00360 -0.00360 2.30272 R15 2.65280 0.00293 0.00000 0.00045 -0.00207 2.65073 R16 2.82069 -0.00071 0.00000 -0.00988 -0.01019 2.81050 R17 2.30532 0.00040 0.00000 -0.00047 -0.00047 2.30485 R18 2.67573 -0.00174 0.00000 -0.02090 -0.02226 2.65347 R19 2.80393 0.00128 0.00000 0.00461 0.00630 2.81023 R20 2.07782 -0.00009 0.00000 -0.00097 -0.00097 2.07685 R21 2.64062 -0.00018 0.00000 0.00143 0.00066 2.64129 R22 2.07808 -0.00010 0.00000 0.00034 0.00034 2.07842 R23 2.06288 0.00145 0.00000 0.00751 0.00751 2.07039 R24 2.66496 -0.00082 0.00000 0.00101 0.00398 2.66894 R25 2.06233 0.00125 0.00000 0.00348 0.00348 2.06581 A1 2.03368 -0.00043 0.00000 -0.00710 -0.00638 2.02729 A2 2.09530 0.00025 0.00000 0.00934 0.00908 2.10438 A3 1.69933 0.00030 0.00000 -0.00009 -0.00014 1.69919 A4 2.08278 0.00040 0.00000 -0.00677 -0.00731 2.07547 A5 1.73476 -0.00154 0.00000 -0.00588 -0.00665 1.72811 A6 1.63353 0.00068 0.00000 0.01740 0.01810 1.65162 A7 2.01236 0.00016 0.00000 -0.00480 -0.00424 2.00812 A8 2.10809 -0.00029 0.00000 -0.00510 -0.00566 2.10243 A9 1.72534 -0.00024 0.00000 0.00151 0.00121 1.72655 A10 2.08733 0.00060 0.00000 0.02616 0.02523 2.11257 A11 1.74624 -0.00156 0.00000 -0.03959 -0.04024 1.70600 A12 1.60773 0.00061 0.00000 -0.00163 -0.00037 1.60736 A13 1.92397 -0.00052 0.00000 -0.01000 -0.00926 1.91471 A14 1.87081 0.00020 0.00000 0.01265 0.01380 1.88461 A15 1.98504 0.00010 0.00000 -0.00489 -0.00808 1.97696 A16 1.85375 0.00024 0.00000 0.00142 0.00099 1.85475 A17 1.92225 0.00013 0.00000 -0.00263 -0.00166 1.92060 A18 1.90255 -0.00013 0.00000 0.00453 0.00532 1.90787 A19 1.97947 -0.00004 0.00000 -0.00024 -0.00277 1.97670 A20 1.92871 -0.00064 0.00000 -0.00736 -0.00638 1.92233 A21 1.87141 0.00028 0.00000 -0.00265 -0.00211 1.86930 A22 1.92116 0.00044 0.00000 -0.00307 -0.00239 1.91877 A23 1.90663 -0.00040 0.00000 0.00241 0.00317 1.90980 A24 1.85126 0.00038 0.00000 0.01196 0.01158 1.86284 A25 2.02642 0.00113 0.00000 -0.02013 -0.02091 2.00550 A26 2.34810 -0.00031 0.00000 0.01640 0.01563 2.36373 A27 1.90711 -0.00074 0.00000 0.00676 0.00684 1.91395 A28 2.00613 0.00335 0.00000 0.05815 0.05591 2.06204 A29 2.37771 -0.00322 0.00000 -0.06638 -0.06838 2.30932 A30 1.89931 -0.00013 0.00000 0.00861 0.01169 1.91101 A31 1.88355 0.00018 0.00000 -0.00616 -0.00699 1.87656 A32 2.11061 -0.00023 0.00000 0.00177 0.00202 2.11262 A33 2.06369 -0.00010 0.00000 -0.00773 -0.00829 2.05539 A34 2.09894 0.00029 0.00000 0.00801 0.00824 2.10719 A35 2.06175 -0.00018 0.00000 0.00348 0.00314 2.06490 A36 2.10918 -0.00008 0.00000 -0.00334 -0.00323 2.10595 A37 2.09983 0.00025 0.00000 0.00149 0.00166 2.10150 A38 1.82497 -0.00248 0.00000 -0.09127 -0.09110 1.73386 A39 1.56089 0.00005 0.00000 0.00014 0.00336 1.56425 A40 1.87706 0.00038 0.00000 0.03045 0.02989 1.90695 A41 2.05700 0.00139 0.00000 0.08325 0.08178 2.13878 A42 1.86011 0.00052 0.00000 -0.00276 -0.00083 1.85929 A43 2.20610 -0.00080 0.00000 -0.04668 -0.04839 2.15771 A44 1.74490 -0.00204 0.00000 -0.12024 -0.12074 1.62416 A45 1.86990 0.00014 0.00000 -0.03433 -0.03624 1.83366 A46 1.57450 0.00056 0.00000 -0.02224 -0.01782 1.55668 A47 1.87464 0.00018 0.00000 -0.00681 -0.01164 1.86300 A48 2.09279 0.00086 0.00000 0.08873 0.08198 2.17477 A49 2.19346 -0.00042 0.00000 0.00989 0.00424 2.19770 D1 2.92681 0.00001 0.00000 -0.07740 -0.07748 2.84933 D2 0.76003 -0.00004 0.00000 -0.06745 -0.06741 0.69263 D3 -1.25012 -0.00032 0.00000 -0.07635 -0.07666 -1.32678 D4 -0.61122 0.00066 0.00000 -0.08719 -0.08727 -0.69849 D5 -2.77799 0.00061 0.00000 -0.07725 -0.07720 -2.85519 D6 1.49505 0.00033 0.00000 -0.08615 -0.08646 1.40859 D7 1.12622 0.00064 0.00000 -0.07201 -0.07189 1.05432 D8 -1.04056 0.00059 0.00000 -0.06207 -0.06182 -1.10238 D9 -3.05070 0.00031 0.00000 -0.07097 -0.07108 -3.12178 D10 0.03299 -0.00030 0.00000 0.00580 0.00565 0.03864 D11 -2.95787 0.00007 0.00000 -0.01028 -0.01059 -2.96847 D12 -2.69801 -0.00082 0.00000 0.01988 0.01965 -2.67836 D13 0.59431 -0.00045 0.00000 0.00380 0.00341 0.59772 D14 1.78957 0.00050 0.00000 0.01775 0.01821 1.80779 D15 -1.20129 0.00087 0.00000 0.00167 0.00197 -1.19932 D16 -1.24333 -0.00015 0.00000 -0.07163 -0.07083 -1.31416 D17 0.82839 0.00098 0.00000 0.00317 0.00357 0.83195 D18 3.06701 0.00023 0.00000 -0.03976 -0.04018 3.02683 D19 0.82556 -0.00088 0.00000 -0.08044 -0.07906 0.74649 D20 2.89728 0.00025 0.00000 -0.00564 -0.00466 2.89261 D21 -1.14729 -0.00050 0.00000 -0.04857 -0.04841 -1.19569 D22 2.92914 -0.00058 0.00000 -0.08441 -0.08361 2.84554 D23 -1.28232 0.00056 0.00000 -0.00962 -0.00921 -1.29153 D24 0.95630 -0.00019 0.00000 -0.05254 -0.05295 0.90335 D25 -0.83794 0.00042 0.00000 -0.08884 -0.08906 -0.92701 D26 1.17238 0.00055 0.00000 -0.08531 -0.08512 1.08727 D27 -3.00662 0.00059 0.00000 -0.07388 -0.07390 -3.08052 D28 2.70758 -0.00069 0.00000 -0.12863 -0.12907 2.57851 D29 -1.56528 -0.00057 0.00000 -0.12510 -0.12512 -1.69040 D30 0.53890 -0.00053 0.00000 -0.11367 -0.11390 0.42500 D31 0.99247 -0.00063 0.00000 -0.10981 -0.11001 0.88246 D32 3.00279 -0.00051 0.00000 -0.10629 -0.10606 2.89673 D33 -1.17621 -0.00047 0.00000 -0.09485 -0.09484 -1.27105 D34 2.96026 -0.00038 0.00000 -0.00966 -0.00951 2.95075 D35 -0.01314 -0.00034 0.00000 -0.02075 -0.02063 -0.03377 D36 -0.60775 0.00092 0.00000 0.03298 0.03351 -0.57424 D37 2.70203 0.00096 0.00000 0.02189 0.02239 2.72442 D38 1.18676 -0.00043 0.00000 -0.00962 -0.00979 1.17697 D39 -1.78664 -0.00039 0.00000 -0.02071 -0.02092 -1.80755 D40 1.09796 0.00093 0.00000 0.02545 0.02365 1.12161 D41 3.05006 0.00035 0.00000 -0.04117 -0.03919 3.01087 D42 -1.00445 0.00016 0.00000 -0.04761 -0.04885 -1.05330 D43 -0.95858 0.00125 0.00000 0.04074 0.03813 -0.92045 D44 0.99352 0.00066 0.00000 -0.02587 -0.02471 0.96881 D45 -3.06099 0.00047 0.00000 -0.03231 -0.03437 -3.09536 D46 -3.06278 0.00073 0.00000 0.02011 0.01796 -3.04481 D47 -1.11068 0.00014 0.00000 -0.04650 -0.04488 -1.15556 D48 1.11800 -0.00005 0.00000 -0.05294 -0.05454 1.06346 D49 0.05359 -0.00012 0.00000 0.13241 0.13199 0.18558 D50 2.22446 -0.00065 0.00000 0.12018 0.11977 2.34423 D51 -2.03266 -0.00016 0.00000 0.13425 0.13425 -1.89841 D52 -2.11602 0.00040 0.00000 0.15133 0.15132 -1.96470 D53 0.05485 -0.00013 0.00000 0.13909 0.13911 0.19396 D54 2.08091 0.00035 0.00000 0.15317 0.15359 2.23450 D55 2.13983 0.00012 0.00000 0.14848 0.14799 2.28782 D56 -1.97248 -0.00041 0.00000 0.13624 0.13577 -1.83671 D57 0.05358 0.00007 0.00000 0.15032 0.15025 0.20383 D58 3.10077 0.00085 0.00000 0.08108 0.08037 -3.10205 D59 0.01027 -0.00039 0.00000 0.03067 0.03090 0.04117 D60 1.21364 -0.00106 0.00000 -0.07292 -0.07527 1.13837 D61 -0.48322 -0.00016 0.00000 -0.04883 -0.04648 -0.52970 D62 -3.08467 -0.00150 0.00000 -0.07997 -0.08053 3.11799 D63 -1.99234 0.00057 0.00000 -0.01104 -0.01298 -2.00532 D64 2.59399 0.00147 0.00000 0.01305 0.01581 2.60979 D65 -0.00747 0.00013 0.00000 -0.01809 -0.01824 -0.02570 D66 3.13981 -0.00019 0.00000 -0.07283 -0.07696 3.06285 D67 -0.00916 0.00051 0.00000 -0.03138 -0.03165 -0.04081 D68 -1.19838 -0.00008 0.00000 -0.01324 -0.01038 -1.20876 D69 3.13640 0.00054 0.00000 0.07540 0.07530 -3.07149 D70 0.47812 -0.00043 0.00000 -0.09012 -0.09641 0.38171 D71 1.95289 -0.00105 0.00000 -0.06851 -0.06529 1.88760 D72 0.00448 -0.00043 0.00000 0.02013 0.02039 0.02487 D73 -2.65379 -0.00141 0.00000 -0.14539 -0.15132 -2.80511 D74 0.02872 -0.00038 0.00000 0.01830 0.01853 0.04725 D75 3.00305 -0.00045 0.00000 0.02883 0.02913 3.03219 D76 -2.96318 0.00003 0.00000 0.00287 0.00289 -2.96029 D77 0.01115 -0.00004 0.00000 0.01341 0.01349 0.02464 D78 0.08922 -0.00006 0.00000 0.05978 0.05917 0.14839 D79 1.95075 -0.00223 0.00000 -0.09302 -0.09250 1.85826 D80 -1.70971 -0.00072 0.00000 0.11217 0.10949 -1.60022 D81 -1.85981 0.00236 0.00000 0.15148 0.15040 -1.70941 D82 0.00172 0.00019 0.00000 -0.00131 -0.00127 0.00046 D83 2.62445 0.00170 0.00000 0.20387 0.20072 2.82517 D84 1.88206 -0.00008 0.00000 0.06226 0.06311 1.94517 D85 -2.53959 -0.00225 0.00000 -0.09054 -0.08856 -2.62815 D86 0.08314 -0.00073 0.00000 0.11465 0.11343 0.19656 Item Value Threshold Converged? Maximum Force 0.003877 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.499093 0.001800 NO RMS Displacement 0.099730 0.001200 NO Predicted change in Energy=-3.275360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510035 -1.331169 0.083815 2 6 0 -1.380348 1.374697 0.115097 3 1 0 -1.182924 2.456848 0.049083 4 1 0 -1.388802 -2.421249 -0.018115 5 6 0 -1.012398 0.744859 1.412293 6 1 0 0.057871 0.987923 1.662139 7 1 0 -1.639635 1.217785 2.218456 8 6 0 -1.222662 -0.761507 1.429986 9 1 0 -0.326604 -1.268348 1.881551 10 1 0 -2.101671 -1.009235 2.088987 11 6 0 1.278641 -1.092159 0.151417 12 8 0 1.652562 -2.114604 0.698822 13 6 0 1.320993 1.158833 -0.085771 14 8 0 1.662395 2.288714 0.221513 15 8 0 1.899285 0.081384 0.604396 16 6 0 -2.346013 -0.625793 -0.782998 17 1 0 -2.926112 -1.145101 -1.558662 18 6 0 -2.297011 0.770466 -0.742395 19 1 0 -2.858844 1.368730 -1.474586 20 6 0 0.297279 -0.759476 -0.915434 21 1 0 0.056431 -1.450346 -1.730933 22 6 0 0.324153 0.644944 -1.062362 23 1 0 -0.049208 1.207033 -1.922421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709153 0.000000 3 H 3.802273 1.101991 0.000000 4 H 1.101527 3.798293 4.882902 0.000000 5 C 2.514435 1.488220 2.195069 3.494565 0.000000 6 H 3.213662 2.147419 2.509833 4.066764 1.125602 7 H 3.327260 2.125081 2.539693 4.278754 1.125605 8 C 1.489723 2.513397 3.502325 2.208924 1.521072 9 H 2.153209 3.349093 4.238904 2.462960 2.177962 10 H 2.115276 3.178000 4.125413 2.634738 2.172849 11 C 2.799716 3.627248 4.320327 2.985042 3.195826 12 O 3.315723 4.659882 5.418515 3.139733 3.973358 13 C 3.774068 2.717387 2.823584 4.490496 2.803620 14 O 4.815269 3.178842 2.855493 5.617025 3.309980 15 O 3.726898 3.559223 3.930803 4.178780 3.093670 16 C 1.395628 2.396048 3.398207 2.173698 2.911445 17 H 2.176609 3.397093 4.312492 2.522927 4.007595 18 C 2.391405 1.393075 2.170602 3.396538 2.508698 19 H 3.396668 2.170962 2.512822 4.318133 3.483194 20 C 2.142829 2.903640 3.669609 2.531708 3.065386 21 H 2.400276 3.667837 4.468850 2.442355 3.980099 22 C 2.929673 2.196423 2.605683 3.664179 2.814297 23 H 3.549854 2.439575 2.595029 4.311070 3.501664 6 7 8 9 10 6 H 0.000000 7 H 1.801070 0.000000 8 C 2.180404 2.170979 0.000000 9 H 2.299287 2.831680 1.124152 0.000000 10 H 2.972282 2.278126 1.126192 1.805832 0.000000 11 C 2.845928 4.257327 2.828531 2.366689 3.897123 12 O 3.618935 4.924700 3.260733 2.456032 4.153151 13 C 2.163303 3.752101 3.529222 3.532158 4.598339 14 O 2.518325 4.004757 4.368959 4.400515 5.341546 15 O 2.308992 4.052229 3.337457 2.899566 4.404669 16 C 3.789648 3.592558 2.485485 3.404513 2.907753 17 H 4.881343 4.637335 3.461344 4.313663 3.742126 18 C 3.372616 3.065759 2.867125 3.863205 3.349958 19 H 4.300149 3.892019 3.956203 4.962869 4.350527 20 C 3.123236 4.181204 2.794856 2.910551 3.852777 21 H 4.178289 5.058976 3.478791 3.637290 4.409509 22 C 2.758885 3.866313 3.253081 3.570825 4.307195 23 H 3.592847 4.435813 4.060884 4.546940 5.021538 11 12 13 14 15 11 C 0.000000 12 O 1.218549 0.000000 13 C 2.263851 3.382442 0.000000 14 O 3.403305 4.429123 1.219675 0.000000 15 O 1.402708 2.211820 1.404154 2.252781 0.000000 16 C 3.772102 4.516741 4.137385 5.056751 4.521893 17 H 4.539507 5.196193 5.051280 6.001209 5.428401 18 C 4.129596 5.099005 3.697559 4.348688 4.460670 19 H 5.081205 6.100008 4.409524 4.915762 5.349693 20 C 1.487253 2.505790 2.327282 3.528122 2.362911 21 H 2.272738 2.982043 3.333690 4.513506 3.346052 22 C 2.324185 3.532922 1.487112 2.478145 2.361508 23 H 3.369017 4.560724 2.291955 2.948910 3.383565 16 17 18 19 20 16 C 0.000000 17 H 1.099023 0.000000 18 C 1.397708 2.175191 0.000000 19 H 2.172421 2.516137 1.099855 0.000000 20 C 2.649982 3.309487 3.016787 3.847470 0.000000 21 H 2.711126 3.003067 3.383474 4.063463 1.095604 22 C 2.970287 3.743635 2.643603 3.290177 1.412340 23 H 3.151643 3.733823 2.575980 2.849694 2.236344 21 22 23 21 H 0.000000 22 C 2.215604 0.000000 23 H 2.666363 1.093181 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 -1.466508 -1.293396 -0.010154 2 6 0 -1.192531 1.380577 0.327946 3 1 0 -0.948734 2.454565 0.366642 4 1 0 -1.416371 -2.365691 -0.257201 5 6 0 -0.696516 0.579747 1.480092 6 1 0 0.408033 0.750502 1.613483 7 1 0 -1.190858 0.970019 2.412990 8 6 0 -0.981349 -0.908270 1.344680 9 1 0 -0.063015 -1.500013 1.609669 10 1 0 -1.781443 -1.204829 2.079670 11 6 0 1.316883 -1.166071 -0.283895 12 8 0 1.703196 -2.262099 0.082639 13 6 0 1.446511 1.093853 -0.252945 14 8 0 1.882758 2.163014 0.139727 15 8 0 2.050490 -0.082064 0.220425 16 6 0 -2.367601 -0.454805 -0.667858 17 1 0 -3.067742 -0.851109 -1.416589 18 6 0 -2.240872 0.922571 -0.466957 19 1 0 -2.858944 1.628107 -1.041314 20 6 0 0.226918 -0.666552 -1.163882 21 1 0 -0.151205 -1.240239 -2.017260 22 6 0 0.308374 0.743292 -1.143592 23 1 0 -0.141114 1.422201 -1.873034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2282215 0.9203135 0.6984559 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 473.9807131753 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999344 -0.020834 -0.022806 0.018884 Ang= -4.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.456687822051E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002569502 0.000452939 -0.001200738 2 6 -0.004552819 0.001444839 -0.000478864 3 1 0.000676617 0.000584179 -0.001218269 4 1 -0.000401430 -0.000424747 0.000301316 5 6 -0.003461853 -0.001073665 0.001198361 6 1 -0.004086512 0.000233659 0.006147034 7 1 -0.000264463 -0.000196539 -0.000266439 8 6 -0.000104050 -0.000497095 0.001263248 9 1 -0.001248674 0.000093409 0.001582021 10 1 0.000373929 0.000129030 0.000339317 11 6 0.001843924 -0.007021716 -0.006046256 12 8 0.001303708 -0.008098992 0.001174315 13 6 -0.002726478 0.007918908 -0.013171826 14 8 0.007145366 0.002001953 0.003031639 15 8 0.003906739 0.008151773 0.002188372 16 6 -0.000373627 -0.000862598 0.002747923 17 1 0.000691170 0.000239080 -0.000460209 18 6 0.000535195 0.000852622 0.000995618 19 1 0.000736983 -0.000134160 -0.000414168 20 6 0.000698605 0.004760145 -0.007679666 21 1 0.001525460 -0.001726535 0.003238738 22 6 -0.005502368 -0.007333853 0.005499208 23 1 0.005854080 0.000507365 0.001229326 ------------------------------------------------------------------- Cartesian Forces: Max 0.013171826 RMS 0.003655476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010064734 RMS 0.003008972 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06533 -0.00588 0.00179 0.00435 0.00824 Eigenvalues --- 0.01167 0.01382 0.01684 0.01823 0.02141 Eigenvalues --- 0.02544 0.02907 0.02980 0.03091 0.03235 Eigenvalues --- 0.03312 0.03827 0.04184 0.04247 0.04565 Eigenvalues --- 0.04644 0.05173 0.05572 0.06556 0.06963 Eigenvalues --- 0.07330 0.07612 0.08573 0.08919 0.09400 Eigenvalues --- 0.10053 0.10829 0.11074 0.11491 0.12808 Eigenvalues --- 0.13078 0.13371 0.16308 0.18022 0.19619 Eigenvalues --- 0.29220 0.29593 0.30638 0.32115 0.32116 Eigenvalues --- 0.32641 0.32714 0.33478 0.36180 0.37230 Eigenvalues --- 0.37926 0.38732 0.39174 0.41138 0.41227 Eigenvalues --- 0.42323 0.47423 0.51304 0.67181 0.75977 Eigenvalues --- 0.93196 1.17282 1.31676 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D37 D30 1 -0.47947 -0.46800 0.17325 -0.16553 0.16480 D80 D36 D12 D13 D83 1 -0.16477 -0.16305 0.16119 0.15849 -0.15297 RFO step: Lambda0=4.292500358D-04 Lambda=-1.13235514D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12315874 RMS(Int)= 0.00663153 Iteration 2 RMS(Cart)= 0.00887498 RMS(Int)= 0.00126838 Iteration 3 RMS(Cart)= 0.00004082 RMS(Int)= 0.00126795 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00126795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08159 0.00035 0.00000 -0.00050 -0.00050 2.08109 R2 2.81517 0.00341 0.00000 0.00624 0.00567 2.82084 R3 2.63736 -0.00287 0.00000 0.01472 0.01347 2.65083 R4 4.04936 0.00788 0.00000 -0.01551 -0.01662 4.03274 R5 2.08246 0.00077 0.00000 0.00022 0.00022 2.08268 R6 2.81233 0.00537 0.00000 0.00063 0.00149 2.81381 R7 2.63253 -0.00294 0.00000 0.00719 0.00740 2.63993 R8 4.15064 0.01006 0.00000 0.04871 0.05006 4.20069 R9 2.12708 -0.00247 0.00000 -0.00770 -0.00770 2.11938 R10 2.12708 -0.00013 0.00000 -0.00072 -0.00072 2.12637 R11 2.87441 0.00131 0.00000 -0.00326 -0.00248 2.87193 R12 2.12434 -0.00040 0.00000 -0.00500 -0.00500 2.11934 R13 2.12819 -0.00012 0.00000 0.00128 0.00128 2.12947 R14 2.30272 0.00772 0.00000 0.00477 0.00477 2.30749 R15 2.65073 0.00911 0.00000 0.03394 0.03342 2.68415 R16 2.81050 0.00184 0.00000 0.00187 0.00199 2.81249 R17 2.30485 0.00462 0.00000 0.00530 0.00530 2.31015 R18 2.65347 0.00240 0.00000 0.01851 0.01805 2.67152 R19 2.81023 0.00138 0.00000 -0.01130 -0.01106 2.79917 R20 2.07685 -0.00015 0.00000 -0.00087 -0.00087 2.07598 R21 2.64129 -0.00255 0.00000 -0.00760 -0.00870 2.63259 R22 2.07842 -0.00017 0.00000 0.00020 0.00020 2.07863 R23 2.07039 -0.00166 0.00000 -0.00537 -0.00537 2.06502 R24 2.66894 0.00392 0.00000 -0.00232 -0.00118 2.66775 R25 2.06581 -0.00271 0.00000 -0.00906 -0.00906 2.05675 A1 2.02729 0.00052 0.00000 0.01972 0.01965 2.04694 A2 2.10438 -0.00006 0.00000 0.00281 0.00123 2.10561 A3 1.69919 -0.00150 0.00000 -0.03091 -0.03235 1.66684 A4 2.07547 -0.00140 0.00000 -0.04965 -0.05035 2.02512 A5 1.72811 0.00849 0.00000 0.13959 0.13752 1.86563 A6 1.65162 -0.00450 0.00000 -0.04019 -0.03709 1.61453 A7 2.00812 0.00121 0.00000 0.02698 0.02883 2.03695 A8 2.10243 -0.00040 0.00000 -0.01786 -0.02063 2.08180 A9 1.72655 -0.00104 0.00000 -0.03748 -0.03941 1.68714 A10 2.11257 -0.00148 0.00000 -0.00413 -0.00336 2.10920 A11 1.70600 0.00803 0.00000 0.09060 0.08826 1.79426 A12 1.60736 -0.00505 0.00000 -0.06547 -0.06393 1.54343 A13 1.91471 0.00345 0.00000 0.02835 0.02884 1.94355 A14 1.88461 -0.00018 0.00000 0.00940 0.01113 1.89574 A15 1.97696 -0.00123 0.00000 -0.01480 -0.01848 1.95848 A16 1.85475 -0.00179 0.00000 -0.02723 -0.02786 1.82688 A17 1.92060 -0.00189 0.00000 -0.01381 -0.01232 1.90827 A18 1.90787 0.00163 0.00000 0.01761 0.01862 1.92649 A19 1.97670 -0.00052 0.00000 -0.00824 -0.01396 1.96275 A20 1.92233 0.00220 0.00000 0.02087 0.02332 1.94566 A21 1.86930 -0.00096 0.00000 -0.01505 -0.01409 1.85521 A22 1.91877 -0.00076 0.00000 0.00441 0.00577 1.92454 A23 1.90980 0.00069 0.00000 -0.00072 0.00102 1.91081 A24 1.86284 -0.00065 0.00000 -0.00157 -0.00231 1.86053 A25 2.00550 0.00462 0.00000 0.03954 0.03932 2.04482 A26 2.36373 -0.00190 0.00000 -0.03074 -0.03098 2.33275 A27 1.91395 -0.00272 0.00000 -0.00882 -0.00851 1.90544 A28 2.06204 -0.00582 0.00000 -0.04321 -0.04353 2.01851 A29 2.30932 0.00765 0.00000 0.05640 0.05614 2.36546 A30 1.91101 -0.00176 0.00000 -0.01237 -0.01201 1.89900 A31 1.87656 0.00181 0.00000 0.00196 0.00146 1.87802 A32 2.11262 -0.00063 0.00000 -0.00378 -0.00281 2.10981 A33 2.05539 0.00131 0.00000 -0.01034 -0.01300 2.04239 A34 2.10719 -0.00073 0.00000 0.01015 0.01128 2.11847 A35 2.06490 0.00101 0.00000 -0.00202 -0.00306 2.06183 A36 2.10595 -0.00052 0.00000 -0.00593 -0.00539 2.10056 A37 2.10150 -0.00047 0.00000 0.00523 0.00558 2.10708 A38 1.73386 0.00544 0.00000 0.06710 0.06757 1.80144 A39 1.56425 -0.00227 0.00000 -0.01648 -0.01483 1.54942 A40 1.90695 -0.00148 0.00000 0.00614 0.00418 1.91113 A41 2.13878 -0.00424 0.00000 -0.03969 -0.04017 2.09862 A42 1.85929 0.00045 0.00000 -0.00227 -0.00323 1.85606 A43 2.15771 0.00287 0.00000 0.01250 0.01247 2.17019 A44 1.62416 0.00700 0.00000 0.07734 0.07863 1.70279 A45 1.83366 -0.00079 0.00000 -0.01950 -0.02128 1.81238 A46 1.55668 -0.00178 0.00000 0.00586 0.00827 1.56495 A47 1.86300 0.00225 0.00000 0.02098 0.02020 1.88320 A48 2.17477 -0.00499 0.00000 -0.06804 -0.06952 2.10526 A49 2.19770 0.00128 0.00000 0.02436 0.02422 2.22193 D1 2.84933 0.00121 0.00000 -0.09968 -0.09926 2.75007 D2 0.69263 0.00092 0.00000 -0.11532 -0.11432 0.57831 D3 -1.32678 0.00109 0.00000 -0.11591 -0.11563 -1.44241 D4 -0.69849 -0.00116 0.00000 -0.16729 -0.16630 -0.86479 D5 -2.85519 -0.00145 0.00000 -0.18292 -0.18136 -3.03655 D6 1.40859 -0.00128 0.00000 -0.18352 -0.18266 1.22592 D7 1.05432 -0.00179 0.00000 -0.14499 -0.14780 0.90652 D8 -1.10238 -0.00208 0.00000 -0.16062 -0.16286 -1.26524 D9 -3.12178 -0.00191 0.00000 -0.16122 -0.16417 2.99723 D10 0.03864 0.00010 0.00000 -0.00842 -0.00822 0.03042 D11 -2.96847 0.00053 0.00000 0.02408 0.02434 -2.94412 D12 -2.67836 0.00246 0.00000 0.05901 0.05744 -2.62093 D13 0.59772 0.00289 0.00000 0.09151 0.09000 0.68771 D14 1.80779 -0.00446 0.00000 -0.06916 -0.06864 1.73915 D15 -1.19932 -0.00404 0.00000 -0.03666 -0.03608 -1.23540 D16 -1.31416 0.00278 0.00000 0.00670 0.00762 -1.30654 D17 0.83195 -0.00144 0.00000 -0.03024 -0.02966 0.80229 D18 3.02683 0.00035 0.00000 -0.02218 -0.02141 3.00543 D19 0.74649 0.00491 0.00000 0.05172 0.05353 0.80002 D20 2.89261 0.00069 0.00000 0.01478 0.01624 2.90885 D21 -1.19569 0.00248 0.00000 0.02284 0.02450 -1.17119 D22 2.84554 0.00400 0.00000 0.01733 0.01727 2.86280 D23 -1.29153 -0.00021 0.00000 -0.01961 -0.02002 -1.31155 D24 0.90335 0.00158 0.00000 -0.01155 -0.01176 0.89158 D25 -0.92701 -0.00019 0.00000 -0.04522 -0.04616 -0.97317 D26 1.08727 -0.00059 0.00000 -0.05736 -0.05760 1.02967 D27 -3.08052 0.00055 0.00000 -0.03802 -0.03828 -3.11880 D28 2.57851 0.00178 0.00000 -0.05628 -0.05665 2.52186 D29 -1.69040 0.00137 0.00000 -0.06841 -0.06808 -1.75849 D30 0.42500 0.00252 0.00000 -0.04907 -0.04877 0.37622 D31 0.88246 0.00307 0.00000 -0.03424 -0.03463 0.84783 D32 2.89673 0.00266 0.00000 -0.04637 -0.04607 2.85067 D33 -1.27105 0.00381 0.00000 -0.02703 -0.02676 -1.29781 D34 2.95075 -0.00050 0.00000 -0.05031 -0.04979 2.90096 D35 -0.03377 -0.00064 0.00000 -0.03122 -0.03098 -0.06475 D36 -0.57424 -0.00227 0.00000 -0.02928 -0.02875 -0.60299 D37 2.72442 -0.00240 0.00000 -0.01019 -0.00993 2.71449 D38 1.17697 0.00385 0.00000 0.03621 0.03513 1.21211 D39 -1.80755 0.00371 0.00000 0.05529 0.05395 -1.75360 D40 1.12161 -0.00324 0.00000 -0.07021 -0.07118 1.05043 D41 3.01087 0.00111 0.00000 -0.02783 -0.02991 2.98096 D42 -1.05330 0.00172 0.00000 -0.00391 -0.00584 -1.05913 D43 -0.92045 -0.00623 0.00000 -0.11176 -0.11271 -1.03316 D44 0.96881 -0.00188 0.00000 -0.06937 -0.07143 0.89738 D45 -3.09536 -0.00127 0.00000 -0.04546 -0.04736 3.14047 D46 -3.04481 -0.00482 0.00000 -0.10712 -0.10578 3.13259 D47 -1.15556 -0.00048 0.00000 -0.06474 -0.06451 -1.22006 D48 1.06346 0.00013 0.00000 -0.04082 -0.04043 1.02303 D49 0.18558 -0.00115 0.00000 0.13919 0.13800 0.32357 D50 2.34423 0.00076 0.00000 0.16384 0.16270 2.50694 D51 -1.89841 -0.00008 0.00000 0.16407 0.16385 -1.73456 D52 -1.96470 -0.00335 0.00000 0.12323 0.12287 -1.84183 D53 0.19396 -0.00144 0.00000 0.14789 0.14758 0.34154 D54 2.23450 -0.00227 0.00000 0.14812 0.14873 2.38322 D55 2.28782 -0.00105 0.00000 0.15381 0.15291 2.44073 D56 -1.83671 0.00086 0.00000 0.17846 0.17761 -1.65910 D57 0.20383 0.00003 0.00000 0.17869 0.17876 0.38259 D58 -3.10205 -0.00114 0.00000 0.01104 0.01141 -3.09064 D59 0.04117 -0.00001 0.00000 0.02643 0.02700 0.06817 D60 1.13837 -0.00002 0.00000 -0.06198 -0.06178 1.07659 D61 -0.52970 0.00011 0.00000 -0.07715 -0.07623 -0.60593 D62 3.11799 0.00065 0.00000 -0.02951 -0.03033 3.08766 D63 -2.00532 -0.00148 0.00000 -0.08176 -0.08086 -2.08618 D64 2.60979 -0.00136 0.00000 -0.09693 -0.09531 2.51448 D65 -0.02570 -0.00081 0.00000 -0.04929 -0.04941 -0.07511 D66 3.06285 0.00255 0.00000 0.02650 0.02450 3.08736 D67 -0.04081 0.00085 0.00000 0.00571 0.00506 -0.03575 D68 -1.20876 -0.00115 0.00000 -0.04989 -0.04876 -1.25752 D69 -3.07149 -0.00296 0.00000 -0.05793 -0.05785 -3.12934 D70 0.38171 0.00118 0.00000 0.00613 0.00336 0.38507 D71 1.88760 0.00042 0.00000 -0.02847 -0.02731 1.86029 D72 0.02487 -0.00138 0.00000 -0.03651 -0.03640 -0.01153 D73 -2.80511 0.00276 0.00000 0.02756 0.02480 -2.78031 D74 0.04725 -0.00072 0.00000 0.00086 0.00007 0.04732 D75 3.03219 -0.00059 0.00000 -0.01922 -0.01985 3.01234 D76 -2.96029 -0.00030 0.00000 0.03437 0.03395 -2.92634 D77 0.02464 -0.00018 0.00000 0.01430 0.01403 0.03867 D78 0.14839 -0.00096 0.00000 0.04392 0.04384 0.19223 D79 1.85826 0.00711 0.00000 0.12818 0.12865 1.98691 D80 -1.60022 0.00146 0.00000 0.04177 0.04048 -1.55974 D81 -1.70941 -0.00674 0.00000 -0.03387 -0.03375 -1.74316 D82 0.00046 0.00133 0.00000 0.05038 0.05106 0.05151 D83 2.82517 -0.00432 0.00000 -0.03602 -0.03712 2.78805 D84 1.94517 -0.00359 0.00000 0.03349 0.03403 1.97920 D85 -2.62815 0.00448 0.00000 0.11775 0.11884 -2.50931 D86 0.19656 -0.00117 0.00000 0.03134 0.03066 0.22723 Item Value Threshold Converged? Maximum Force 0.010065 0.000450 NO RMS Force 0.003009 0.000300 NO Maximum Displacement 0.580085 0.001800 NO RMS Displacement 0.121982 0.001200 NO Predicted change in Energy=-8.934285D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.477752 -1.336742 0.115802 2 6 0 -1.378766 1.349932 0.200291 3 1 0 -1.163954 2.427843 0.119047 4 1 0 -1.315119 -2.419064 -0.006309 5 6 0 -1.085069 0.705875 1.510281 6 1 0 -0.017041 0.864980 1.813310 7 1 0 -1.687619 1.222660 2.307775 8 6 0 -1.388512 -0.783242 1.499241 9 1 0 -0.633572 -1.338144 2.115622 10 1 0 -2.392049 -0.965843 1.978202 11 6 0 1.374568 -1.046189 0.081974 12 8 0 1.764204 -2.071875 0.617853 13 6 0 1.407866 1.213835 -0.266937 14 8 0 1.846638 2.332718 -0.043240 15 8 0 2.060873 0.154862 0.404420 16 6 0 -2.297764 -0.631692 -0.777624 17 1 0 -2.814705 -1.149448 -1.597099 18 6 0 -2.262285 0.759135 -0.706316 19 1 0 -2.784924 1.373743 -1.453994 20 6 0 0.301171 -0.746111 -0.904345 21 1 0 0.060402 -1.464855 -1.691472 22 6 0 0.301674 0.654867 -1.078122 23 1 0 -0.110921 1.215984 -1.914483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.689824 0.000000 3 H 3.777642 1.102106 0.000000 4 H 1.101264 3.775191 4.850884 0.000000 5 C 2.504208 1.489007 2.215159 3.481123 0.000000 6 H 3.140508 2.165942 2.574583 3.972527 1.121529 7 H 3.376289 2.133794 2.552885 4.330808 1.125224 8 C 1.492725 2.497558 3.502346 2.224406 1.519759 9 H 2.170696 3.383720 4.295378 2.476991 2.179060 10 H 2.107615 3.090392 4.059776 2.685128 2.172968 11 C 2.867279 3.651883 4.302832 3.021092 3.340600 12 O 3.361957 4.664910 5.391695 3.161068 4.078074 13 C 3.870235 2.828806 2.870026 4.547585 3.103426 14 O 4.953968 3.380593 3.016463 5.707671 3.695261 15 O 3.850980 3.647051 3.955678 4.265104 3.379867 16 C 1.402757 2.393263 3.383828 2.180647 2.914485 17 H 2.180953 3.396974 4.297342 2.528102 4.011194 18 C 2.384129 1.396990 2.161513 3.389408 2.510373 19 H 3.394067 2.171291 2.492615 4.317581 3.481735 20 C 2.134036 2.904447 3.642514 2.493518 3.140119 21 H 2.376672 3.684155 4.464316 2.375363 4.034278 22 C 2.925460 2.222912 2.593207 3.634812 2.936918 23 H 3.536480 2.469341 2.590892 4.278411 3.596969 6 7 8 9 10 6 H 0.000000 7 H 1.778557 0.000000 8 C 2.167074 2.183308 0.000000 9 H 2.307653 2.775906 1.121506 0.000000 10 H 3.003293 2.322582 1.126869 1.802701 0.000000 11 C 2.930302 4.413486 3.116472 2.872906 4.217765 12 O 3.636904 5.062103 3.518102 2.920789 4.510909 13 C 2.545483 4.026319 3.863603 4.044336 4.922499 14 O 3.012363 4.387536 4.749174 4.928220 5.738746 15 O 2.609016 4.337528 3.738573 3.523821 4.853997 16 C 3.762269 3.651107 2.456383 3.411668 2.777611 17 H 4.849303 4.705875 3.428623 4.310133 3.604875 18 C 3.376513 3.103198 2.829644 3.874870 3.193592 19 H 4.312226 3.921455 3.914606 4.972404 4.172288 20 C 3.175300 4.260172 2.938305 3.216279 3.951050 21 H 4.209231 5.125651 3.569958 3.871902 4.441851 22 C 2.916523 3.967868 3.401130 3.879018 4.384514 23 H 3.745459 4.507048 4.157241 4.799842 5.011677 11 12 13 14 15 11 C 0.000000 12 O 1.221071 0.000000 13 C 2.287042 3.421363 0.000000 14 O 3.414022 4.454692 1.222481 0.000000 15 O 1.420391 2.256529 1.413705 2.233686 0.000000 16 C 3.794304 4.530019 4.171147 5.148118 4.584061 17 H 4.514417 5.169458 5.018421 6.022299 5.429417 18 C 4.136097 5.097123 3.724219 4.449616 4.504284 19 H 5.051400 6.071194 4.360523 4.935709 5.331146 20 C 1.488305 2.493031 2.339328 3.550938 2.370901 21 H 2.246647 2.933325 3.319690 4.508755 3.319357 22 C 2.321748 3.528519 1.481259 2.504612 2.354297 23 H 3.363026 4.553991 2.240787 2.929281 3.349624 16 17 18 19 20 16 C 0.000000 17 H 1.098563 0.000000 18 C 1.393106 2.177465 0.000000 19 H 2.171766 2.527422 1.099962 0.000000 20 C 2.604538 3.217340 2.979310 3.784162 0.000000 21 H 2.662749 2.893896 3.363264 4.026154 1.092763 22 C 2.915924 3.638229 2.592874 3.191418 1.411715 23 H 3.080363 3.606446 2.509331 2.717946 2.244998 21 22 23 21 H 0.000000 22 C 2.219827 0.000000 23 H 2.695549 1.088387 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 -1.567814 -1.184787 -0.153806 2 6 0 -1.135579 1.414035 0.388827 3 1 0 -0.789950 2.455916 0.487122 4 1 0 -1.542172 -2.240526 -0.466119 5 6 0 -0.906677 0.519934 1.557299 6 1 0 0.176743 0.494464 1.846051 7 1 0 -1.429964 0.957327 2.452278 8 6 0 -1.392417 -0.897005 1.300376 9 1 0 -0.703980 -1.637651 1.785427 10 1 0 -2.404433 -1.039248 1.775165 11 6 0 1.297829 -1.236366 -0.235791 12 8 0 1.564412 -2.379235 0.101545 13 6 0 1.606299 1.029336 -0.191047 14 8 0 2.183246 2.031009 0.206751 15 8 0 2.131865 -0.201331 0.264806 16 6 0 -2.305871 -0.241075 -0.883468 17 1 0 -2.893760 -0.541556 -1.761499 18 6 0 -2.097389 1.101329 -0.574874 19 1 0 -2.549672 1.895520 -1.186933 20 6 0 0.256956 -0.641792 -1.117902 21 1 0 -0.081390 -1.177409 -2.008276 22 6 0 0.428755 0.757667 -1.047618 23 1 0 0.077859 1.501954 -1.760006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2123337 0.8613646 0.6690885 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 468.8012878054 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998485 -0.017467 0.034831 0.038854 Ang= -6.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.450095029701E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005003930 -0.000320527 -0.001872436 2 6 -0.001211171 0.003653475 -0.003720172 3 1 0.000888460 0.000272334 0.001609890 4 1 -0.000555496 -0.000175028 0.001586745 5 6 0.001486857 -0.000352019 -0.002022555 6 1 0.003432973 0.001522443 -0.002710963 7 1 -0.002610352 -0.001108798 -0.001340227 8 6 0.004006224 -0.002057095 0.000201503 9 1 0.001491810 0.000139153 -0.001704421 10 1 0.000480950 0.000200296 0.000907797 11 6 0.006172186 0.002168557 0.000246153 12 8 0.001190476 0.005154866 0.000578389 13 6 0.002158805 -0.001275901 0.006021406 14 8 -0.001470353 -0.003372138 -0.002154399 15 8 -0.007807037 -0.008370293 -0.000594867 16 6 0.000910644 -0.003814030 0.000310820 17 1 -0.000016568 0.000738796 -0.000364968 18 6 -0.001469214 0.002711021 0.001475733 19 1 0.000273056 -0.000328935 -0.000197343 20 6 0.000911958 0.004397132 -0.000154117 21 1 -0.000416744 -0.001981048 0.000059725 22 6 -0.003705020 0.002425471 0.006905748 23 1 0.000861485 -0.000227732 -0.003067441 ------------------------------------------------------------------- Cartesian Forces: Max 0.008370293 RMS 0.002747920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010307224 RMS 0.001970186 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06543 -0.00115 0.00232 0.00493 0.00869 Eigenvalues --- 0.01168 0.01433 0.01690 0.01813 0.02138 Eigenvalues --- 0.02513 0.02927 0.02962 0.03089 0.03232 Eigenvalues --- 0.03356 0.03816 0.04184 0.04260 0.04554 Eigenvalues --- 0.04614 0.05154 0.05547 0.06597 0.06964 Eigenvalues --- 0.07343 0.07608 0.08638 0.09161 0.09395 Eigenvalues --- 0.10049 0.10979 0.11415 0.12039 0.12960 Eigenvalues --- 0.13058 0.13370 0.16321 0.17900 0.19844 Eigenvalues --- 0.29126 0.29770 0.30645 0.32112 0.32126 Eigenvalues --- 0.32641 0.32706 0.33475 0.36122 0.37151 Eigenvalues --- 0.37939 0.38725 0.39162 0.41132 0.41209 Eigenvalues --- 0.42378 0.47505 0.51412 0.67072 0.75978 Eigenvalues --- 0.93103 1.17315 1.31829 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D80 D37 1 0.48139 0.46943 -0.17650 0.16819 0.16451 D30 D36 D12 D83 D13 1 -0.16178 0.16171 -0.15789 0.15754 -0.15491 RFO step: Lambda0=1.645071773D-07 Lambda=-5.43506358D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07832451 RMS(Int)= 0.00413516 Iteration 2 RMS(Cart)= 0.00516876 RMS(Int)= 0.00100496 Iteration 3 RMS(Cart)= 0.00001351 RMS(Int)= 0.00100488 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00100488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08109 -0.00009 0.00000 0.00109 0.00109 2.08217 R2 2.82084 -0.00196 0.00000 -0.00381 -0.00444 2.81640 R3 2.65083 0.00095 0.00000 -0.00935 -0.00975 2.64107 R4 4.03274 -0.00132 0.00000 0.04082 0.04013 4.07287 R5 2.08268 0.00032 0.00000 -0.00034 -0.00034 2.08233 R6 2.81381 -0.00319 0.00000 -0.00051 -0.00002 2.81380 R7 2.63993 0.00091 0.00000 -0.00412 -0.00373 2.63619 R8 4.20069 -0.00461 0.00000 -0.04720 -0.04646 4.15423 R9 2.11938 0.00275 0.00000 0.00359 0.00359 2.12297 R10 2.12637 -0.00006 0.00000 0.00131 0.00131 2.12767 R11 2.87193 0.00036 0.00000 0.00222 0.00219 2.87412 R12 2.11934 0.00000 0.00000 0.00230 0.00230 2.12164 R13 2.12947 -0.00007 0.00000 -0.00036 -0.00036 2.12912 R14 2.30749 -0.00370 0.00000 -0.00121 -0.00121 2.30628 R15 2.68415 -0.01031 0.00000 -0.01899 -0.01917 2.66498 R16 2.81249 0.00190 0.00000 0.00142 0.00137 2.81386 R17 2.31015 -0.00401 0.00000 -0.00269 -0.00269 2.30746 R18 2.67152 -0.00147 0.00000 -0.00257 -0.00263 2.66889 R19 2.79917 -0.00070 0.00000 0.00597 0.00610 2.80528 R20 2.07598 -0.00007 0.00000 0.00100 0.00100 2.07698 R21 2.63259 0.00537 0.00000 0.00713 0.00713 2.63972 R22 2.07863 -0.00018 0.00000 -0.00064 -0.00064 2.07799 R23 2.06502 0.00135 0.00000 0.00167 0.00167 2.06669 R24 2.66775 -0.00189 0.00000 -0.00308 -0.00282 2.66493 R25 2.05675 0.00191 0.00000 0.00447 0.00447 2.06122 A1 2.04694 -0.00061 0.00000 -0.01419 -0.01353 2.03342 A2 2.10561 0.00057 0.00000 -0.00261 -0.00285 2.10276 A3 1.66684 0.00142 0.00000 0.02350 0.02299 1.68983 A4 2.02512 0.00081 0.00000 0.04171 0.03980 2.06492 A5 1.86563 -0.00616 0.00000 -0.08939 -0.09043 1.77520 A6 1.61453 0.00315 0.00000 0.01274 0.01460 1.62913 A7 2.03695 -0.00063 0.00000 -0.01268 -0.01163 2.02533 A8 2.08180 0.00161 0.00000 0.01837 0.01811 2.09991 A9 1.68714 0.00169 0.00000 0.00555 0.00540 1.69253 A10 2.10920 -0.00052 0.00000 -0.01079 -0.01165 2.09756 A11 1.79426 -0.00676 0.00000 -0.01829 -0.01987 1.77439 A12 1.54343 0.00396 0.00000 0.02927 0.03028 1.57371 A13 1.94355 -0.00346 0.00000 -0.01676 -0.01602 1.92753 A14 1.89574 -0.00063 0.00000 -0.01724 -0.01517 1.88057 A15 1.95848 0.00293 0.00000 0.02666 0.02194 1.98043 A16 1.82688 0.00198 0.00000 0.01821 0.01740 1.84428 A17 1.90827 0.00121 0.00000 0.00610 0.00772 1.91599 A18 1.92649 -0.00219 0.00000 -0.01833 -0.01681 1.90968 A19 1.96275 -0.00027 0.00000 0.01811 0.01182 1.97457 A20 1.94566 -0.00115 0.00000 -0.01515 -0.01251 1.93315 A21 1.85521 0.00118 0.00000 0.00836 0.00959 1.86480 A22 1.92454 0.00144 0.00000 -0.00160 -0.00019 1.92435 A23 1.91081 -0.00153 0.00000 -0.00948 -0.00726 1.90355 A24 1.86053 0.00032 0.00000 -0.00099 -0.00193 1.85860 A25 2.04482 -0.00437 0.00000 -0.01430 -0.01420 2.03062 A26 2.33275 0.00442 0.00000 0.01097 0.01105 2.34380 A27 1.90544 -0.00003 0.00000 0.00322 0.00303 1.90847 A28 2.01851 0.00118 0.00000 0.00957 0.00953 2.02804 A29 2.36546 -0.00113 0.00000 -0.01339 -0.01343 2.35203 A30 1.89900 -0.00005 0.00000 0.00391 0.00399 1.90299 A31 1.87802 0.00197 0.00000 0.00112 0.00077 1.87879 A32 2.10981 0.00078 0.00000 -0.00242 -0.00161 2.10821 A33 2.04239 0.00009 0.00000 0.01678 0.01500 2.05739 A34 2.11847 -0.00087 0.00000 -0.01389 -0.01289 2.10557 A35 2.06183 -0.00064 0.00000 -0.00055 -0.00150 2.06033 A36 2.10056 0.00050 0.00000 0.00517 0.00569 2.10625 A37 2.10708 0.00009 0.00000 -0.00442 -0.00393 2.10315 A38 1.80144 -0.00138 0.00000 -0.01069 -0.01019 1.79124 A39 1.54942 0.00067 0.00000 0.00198 0.00254 1.55196 A40 1.91113 0.00026 0.00000 -0.01161 -0.01299 1.89814 A41 2.09862 0.00001 0.00000 -0.00755 -0.00781 2.09081 A42 1.85606 0.00013 0.00000 0.00448 0.00418 1.86024 A43 2.17019 0.00004 0.00000 0.01397 0.01453 2.18472 A44 1.70279 -0.00143 0.00000 -0.01417 -0.01361 1.68918 A45 1.81238 0.00199 0.00000 0.02774 0.02691 1.83929 A46 1.56495 0.00023 0.00000 0.01367 0.01432 1.57927 A47 1.88320 -0.00194 0.00000 -0.00906 -0.00942 1.87378 A48 2.10526 0.00250 0.00000 0.01492 0.01458 2.11984 A49 2.22193 -0.00084 0.00000 -0.01729 -0.01706 2.20487 D1 2.75007 0.00053 0.00000 0.11640 0.11604 2.86610 D2 0.57831 -0.00027 0.00000 0.11642 0.11703 0.69534 D3 -1.44241 -0.00075 0.00000 0.12056 0.12030 -1.32211 D4 -0.86479 0.00229 0.00000 0.16772 0.16778 -0.69700 D5 -3.03655 0.00149 0.00000 0.16774 0.16878 -2.86777 D6 1.22592 0.00102 0.00000 0.17188 0.17204 1.39797 D7 0.90652 0.00291 0.00000 0.14983 0.14755 1.05407 D8 -1.26524 0.00211 0.00000 0.14985 0.14854 -1.11669 D9 2.99723 0.00163 0.00000 0.15399 0.15181 -3.13414 D10 0.03042 -0.00075 0.00000 -0.00043 -0.00057 0.02985 D11 -2.94412 -0.00063 0.00000 -0.00224 -0.00271 -2.94683 D12 -2.62093 -0.00224 0.00000 -0.05083 -0.05202 -2.67295 D13 0.68771 -0.00212 0.00000 -0.05264 -0.05416 0.63355 D14 1.73915 0.00288 0.00000 0.03442 0.03476 1.77391 D15 -1.23540 0.00300 0.00000 0.03261 0.03262 -1.20277 D16 -1.30654 0.00011 0.00000 0.01336 0.01348 -1.29306 D17 0.80229 0.00014 0.00000 0.00484 0.00493 0.80722 D18 3.00543 0.00052 0.00000 0.01815 0.01870 3.02413 D19 0.80002 -0.00177 0.00000 -0.01852 -0.01727 0.78276 D20 2.90885 -0.00174 0.00000 -0.02704 -0.02582 2.88303 D21 -1.17119 -0.00136 0.00000 -0.01374 -0.01205 -1.18324 D22 2.86280 -0.00106 0.00000 0.01166 0.01120 2.87401 D23 -1.31155 -0.00103 0.00000 0.00314 0.00264 -1.30891 D24 0.89158 -0.00064 0.00000 0.01645 0.01642 0.90801 D25 -0.97317 0.00151 0.00000 0.11007 0.10970 -0.86346 D26 1.02967 0.00162 0.00000 0.11271 0.11323 1.14290 D27 -3.11880 0.00035 0.00000 0.09505 0.09559 -3.02322 D28 2.52186 -0.00025 0.00000 0.12205 0.12133 2.64319 D29 -1.75849 -0.00013 0.00000 0.12468 0.12485 -1.63363 D30 0.37622 -0.00141 0.00000 0.10702 0.10721 0.48343 D31 0.84783 -0.00063 0.00000 0.10145 0.10073 0.94856 D32 2.85067 -0.00052 0.00000 0.10408 0.10426 2.95492 D33 -1.29781 -0.00180 0.00000 0.08642 0.08662 -1.21119 D34 2.90096 0.00095 0.00000 0.02173 0.02244 2.92340 D35 -0.06475 0.00124 0.00000 0.02093 0.02123 -0.04351 D36 -0.60299 0.00229 0.00000 0.00310 0.00410 -0.59889 D37 2.71449 0.00258 0.00000 0.00231 0.00289 2.71738 D38 1.21211 -0.00327 0.00000 -0.00179 -0.00237 1.20974 D39 -1.75360 -0.00299 0.00000 -0.00259 -0.00357 -1.75717 D40 1.05043 0.00141 0.00000 0.02839 0.02819 1.07862 D41 2.98096 -0.00062 0.00000 0.02089 0.02001 3.00098 D42 -1.05913 -0.00105 0.00000 0.01226 0.01239 -1.04674 D43 -1.03316 0.00329 0.00000 0.04479 0.04385 -0.98930 D44 0.89738 0.00126 0.00000 0.03729 0.03568 0.93305 D45 3.14047 0.00083 0.00000 0.02866 0.02806 -3.11466 D46 3.13259 0.00356 0.00000 0.05056 0.05072 -3.09987 D47 -1.22006 0.00153 0.00000 0.04305 0.04255 -1.17751 D48 1.02303 0.00110 0.00000 0.03443 0.03492 1.05795 D49 0.32357 -0.00021 0.00000 -0.17961 -0.18070 0.14287 D50 2.50694 -0.00083 0.00000 -0.18727 -0.18851 2.31843 D51 -1.73456 -0.00051 0.00000 -0.19504 -0.19524 -1.92980 D52 -1.84183 0.00130 0.00000 -0.18114 -0.18133 -2.02316 D53 0.34154 0.00068 0.00000 -0.18880 -0.18914 0.15240 D54 2.38322 0.00101 0.00000 -0.19658 -0.19587 2.18735 D55 2.44073 -0.00055 0.00000 -0.19633 -0.19718 2.24354 D56 -1.65910 -0.00117 0.00000 -0.20399 -0.20499 -1.86409 D57 0.38259 -0.00085 0.00000 -0.21176 -0.21173 0.17087 D58 -3.09064 -0.00001 0.00000 -0.04651 -0.04581 -3.13645 D59 0.06817 -0.00131 0.00000 -0.04104 -0.04068 0.02749 D60 1.07659 -0.00018 0.00000 0.06750 0.06849 1.14508 D61 -0.60593 -0.00014 0.00000 0.07396 0.07394 -0.53199 D62 3.08766 -0.00044 0.00000 0.05168 0.05126 3.13892 D63 -2.08618 0.00128 0.00000 0.06040 0.06169 -2.02450 D64 2.51448 0.00132 0.00000 0.06686 0.06714 2.58162 D65 -0.07511 0.00103 0.00000 0.04458 0.04446 -0.03065 D66 3.08736 0.00135 0.00000 0.02597 0.02579 3.11314 D67 -0.03575 0.00101 0.00000 0.02177 0.02153 -0.01422 D68 -1.25752 0.00021 0.00000 0.02292 0.02233 -1.23519 D69 -3.12934 -0.00093 0.00000 0.00057 0.00070 -3.12864 D70 0.38507 0.00006 0.00000 0.03307 0.03339 0.41847 D71 1.86029 0.00069 0.00000 0.02876 0.02813 1.88842 D72 -0.01153 -0.00045 0.00000 0.00640 0.00650 -0.00503 D73 -2.78031 0.00053 0.00000 0.03891 0.03920 -2.74111 D74 0.04732 0.00034 0.00000 -0.02202 -0.02239 0.02493 D75 3.01234 0.00009 0.00000 -0.02021 -0.02017 2.99217 D76 -2.92634 0.00029 0.00000 -0.02503 -0.02567 -2.95201 D77 0.03867 0.00005 0.00000 -0.02322 -0.02345 0.01522 D78 0.19223 -0.00044 0.00000 -0.03820 -0.03807 0.15416 D79 1.98691 -0.00188 0.00000 -0.04600 -0.04592 1.94099 D80 -1.55974 -0.00205 0.00000 -0.07219 -0.07178 -1.63152 D81 -1.74316 0.00096 0.00000 -0.02287 -0.02260 -1.76576 D82 0.05151 -0.00047 0.00000 -0.03067 -0.03045 0.02106 D83 2.78805 -0.00064 0.00000 -0.05687 -0.05631 2.73174 D84 1.97920 0.00066 0.00000 -0.03746 -0.03757 1.94163 D85 -2.50931 -0.00077 0.00000 -0.04526 -0.04542 -2.55473 D86 0.22723 -0.00094 0.00000 -0.07146 -0.07128 0.15594 Item Value Threshold Converged? Maximum Force 0.010307 0.000450 NO RMS Force 0.001970 0.000300 NO Maximum Displacement 0.428583 0.001800 NO RMS Displacement 0.078454 0.001200 NO Predicted change in Energy=-3.758192D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513775 -1.330599 0.112665 2 6 0 -1.385081 1.372582 0.153625 3 1 0 -1.157184 2.447657 0.072923 4 1 0 -1.384181 -2.419229 0.002492 5 6 0 -1.105818 0.742404 1.473473 6 1 0 -0.069513 1.002209 1.820845 7 1 0 -1.803670 1.202292 2.227923 8 6 0 -1.285157 -0.767904 1.473669 9 1 0 -0.406776 -1.263596 1.966868 10 1 0 -2.189557 -1.031046 2.091914 11 6 0 1.350965 -1.088933 0.084667 12 8 0 1.761796 -2.129190 0.573070 13 6 0 1.382771 1.174547 -0.173432 14 8 0 1.810301 2.287170 0.091645 15 8 0 2.003031 0.093630 0.491046 16 6 0 -2.335222 -0.621734 -0.768250 17 1 0 -2.885608 -1.140921 -1.565444 18 6 0 -2.278674 0.773592 -0.734499 19 1 0 -2.796700 1.371800 -1.498026 20 6 0 0.293983 -0.752974 -0.908880 21 1 0 0.048278 -1.464284 -1.702436 22 6 0 0.306159 0.650048 -1.050653 23 1 0 -0.053023 1.215707 -1.911324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.706553 0.000000 3 H 3.795254 1.101924 0.000000 4 H 1.101838 3.794822 4.872686 0.000000 5 C 2.513080 1.488997 2.207276 3.498170 0.000000 6 H 3.231991 2.155810 2.515468 4.091576 1.123430 7 H 3.312686 2.122953 2.571556 4.271291 1.125916 8 C 1.490377 2.516781 3.509744 2.213829 1.520919 9 H 2.160557 3.345798 4.233620 2.479835 2.180856 10 H 2.112781 3.190859 4.152529 2.634647 2.168429 11 C 2.875051 3.681000 4.335715 3.042608 3.364278 12 O 3.402805 4.726646 5.451433 3.210429 4.156921 13 C 3.840258 2.794134 2.851819 4.538964 3.015314 14 O 4.913062 3.324271 2.971881 5.688837 3.577640 15 O 3.813072 3.637151 3.962729 4.245745 3.324306 16 C 1.397596 2.393725 3.393598 2.174743 2.897866 17 H 2.175765 3.394772 4.306924 2.519281 3.993693 18 C 2.393820 1.395014 2.170753 3.396671 2.500342 19 H 3.397526 2.172699 2.512641 4.314935 3.476353 20 C 2.155270 2.909666 3.648817 2.534411 3.141848 21 H 2.398430 3.680663 4.461874 2.422940 4.035816 22 C 2.930602 2.198324 2.575887 3.658801 2.893686 23 H 3.565669 2.462316 2.583430 4.318267 3.576206 6 7 8 9 10 6 H 0.000000 7 H 1.792497 0.000000 8 C 2.175230 2.172424 0.000000 9 H 2.295418 2.846061 1.122724 0.000000 10 H 2.949948 2.270508 1.126681 1.802228 0.000000 11 C 3.066749 4.449155 2.996920 2.581248 4.070343 12 O 3.836183 5.152655 3.456603 2.719307 4.373329 13 C 2.473048 3.990073 3.688347 3.705118 4.770531 14 O 2.859188 4.336062 4.563479 4.586920 5.568708 15 O 2.624751 4.328607 3.538357 3.134850 4.626605 16 C 3.804476 3.547769 2.479960 3.407603 2.892973 17 H 4.897995 4.588123 3.454966 4.317046 3.724625 18 C 3.385623 3.030736 2.870417 3.866720 3.354590 19 H 4.311502 3.859733 3.961574 4.966139 4.362334 20 C 3.265608 4.250028 2.858399 3.003618 3.905133 21 H 4.302437 5.097848 3.514347 3.702855 4.426363 22 C 2.917301 3.937691 3.303798 3.643589 4.350909 23 H 3.738306 4.494253 4.112304 4.616541 5.063457 11 12 13 14 15 11 C 0.000000 12 O 1.220432 0.000000 13 C 2.278370 3.408167 0.000000 14 O 3.407215 4.442788 1.221057 0.000000 15 O 1.410245 2.237377 1.412315 2.237919 0.000000 16 C 3.812311 4.566959 4.171798 5.136779 4.573620 17 H 4.546880 5.210401 5.051549 6.045603 5.445370 18 C 4.161047 5.144053 3.725821 4.437697 4.505253 19 H 5.075751 6.109522 4.388785 4.958772 5.350471 20 C 1.489032 2.498924 2.332741 3.541575 2.365877 21 H 2.243127 2.925094 3.328986 4.516288 3.325585 22 C 2.324785 3.532637 1.484489 2.499491 2.359196 23 H 3.356565 4.544680 2.254654 2.938009 3.355263 16 17 18 19 20 16 C 0.000000 17 H 1.099090 0.000000 18 C 1.396879 2.173522 0.000000 19 H 2.172490 2.515197 1.099626 0.000000 20 C 2.636231 3.269767 2.996560 3.796588 0.000000 21 H 2.695118 2.954829 3.370414 4.022319 1.093647 22 C 2.945178 3.695938 2.607025 3.216956 1.410220 23 H 3.145034 3.700928 2.556150 2.779019 2.236294 21 22 23 21 H 0.000000 22 C 2.227493 0.000000 23 H 2.690027 1.090750 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 -1.512506 -1.271602 -0.058130 2 6 0 -1.213020 1.392446 0.314139 3 1 0 -0.923431 2.454864 0.354663 4 1 0 -1.457752 -2.342251 -0.312607 5 6 0 -0.898038 0.582436 1.523181 6 1 0 0.170778 0.738126 1.832193 7 1 0 -1.521127 0.978210 2.373364 8 6 0 -1.171081 -0.903130 1.345039 9 1 0 -0.298413 -1.505699 1.713644 10 1 0 -2.052999 -1.194309 1.982884 11 6 0 1.355346 -1.185109 -0.242154 12 8 0 1.727856 -2.300697 0.083661 13 6 0 1.513578 1.087596 -0.214934 14 8 0 2.024362 2.131536 0.159592 15 8 0 2.102370 -0.102471 0.266414 16 6 0 -2.337483 -0.410898 -0.787428 17 1 0 -2.964283 -0.791703 -1.606030 18 6 0 -2.192014 0.963136 -0.582146 19 1 0 -2.714814 1.682521 -1.228940 20 6 0 0.265893 -0.666175 -1.114515 21 1 0 -0.069123 -1.254303 -1.973545 22 6 0 0.357511 0.740620 -1.079124 23 1 0 -0.014655 1.431680 -1.836531 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2153256 0.8753903 0.6740871 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 469.9309863370 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999354 0.016484 -0.012238 -0.029496 Ang= 4.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490794984356E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002164198 0.001091783 -0.000876717 2 6 -0.002136918 0.000716242 -0.002033056 3 1 0.000133787 0.000333559 0.000363237 4 1 -0.000211284 0.000053885 0.000693385 5 6 0.001544626 0.000464245 -0.000277104 6 1 0.001294508 0.000522936 -0.000976792 7 1 -0.000848755 -0.000259731 -0.000583841 8 6 0.000800684 -0.000833597 -0.000607698 9 1 0.000946626 0.000135909 -0.001152202 10 1 0.000309117 -0.000256660 0.000359026 11 6 0.001957999 -0.001385532 -0.000817596 12 8 0.000209587 0.000498601 0.001224568 13 6 0.000216075 0.000514274 0.002125353 14 8 0.000453652 -0.001338822 -0.000497502 15 8 -0.003165779 0.000299754 -0.000444579 16 6 0.000579445 -0.001261801 0.000730130 17 1 0.000099175 0.000249069 -0.000215780 18 6 0.000121055 0.000117262 0.001195002 19 1 0.000135547 -0.000149872 -0.000059515 20 6 0.001565145 0.001535319 -0.002296212 21 1 -0.001030697 -0.000555277 0.000595199 22 6 -0.001981672 -0.000965440 0.004185643 23 1 0.001172274 0.000473892 -0.000632948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004185643 RMS 0.001163796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003143174 RMS 0.000777944 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 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06525 0.00174 0.00226 0.00459 0.00891 Eigenvalues --- 0.01168 0.01392 0.01702 0.01715 0.02137 Eigenvalues --- 0.02317 0.02850 0.02962 0.03088 0.03238 Eigenvalues --- 0.03295 0.03794 0.04189 0.04269 0.04551 Eigenvalues --- 0.04619 0.05165 0.05563 0.06617 0.06965 Eigenvalues --- 0.07350 0.07614 0.08717 0.09283 0.09445 Eigenvalues --- 0.10058 0.10993 0.11421 0.12802 0.13104 Eigenvalues --- 0.13229 0.13839 0.16353 0.18085 0.19859 Eigenvalues --- 0.29274 0.29913 0.30711 0.32116 0.32139 Eigenvalues --- 0.32682 0.32693 0.33478 0.36329 0.37244 Eigenvalues --- 0.38039 0.38741 0.39190 0.41139 0.41241 Eigenvalues --- 0.42375 0.47556 0.51422 0.67195 0.75996 Eigenvalues --- 0.93238 1.17352 1.31794 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D80 D37 1 -0.48352 -0.47419 0.17478 -0.17034 -0.15947 D12 D83 D36 D13 D30 1 0.15905 -0.15802 -0.15751 0.15659 0.15649 RFO step: Lambda0=3.548268160D-06 Lambda=-2.15821766D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05869002 RMS(Int)= 0.00166063 Iteration 2 RMS(Cart)= 0.00217131 RMS(Int)= 0.00053251 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00053251 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 -0.00015 0.00000 0.00022 0.00022 2.08239 R2 2.81640 -0.00129 0.00000 -0.00209 -0.00233 2.81407 R3 2.64107 -0.00061 0.00000 -0.00605 -0.00596 2.63512 R4 4.07287 -0.00090 0.00000 0.01351 0.01353 4.08640 R5 2.08233 0.00033 0.00000 0.00130 0.00130 2.08364 R6 2.81380 -0.00131 0.00000 0.00145 0.00128 2.81508 R7 2.63619 -0.00032 0.00000 -0.00380 -0.00362 2.63257 R8 4.15423 -0.00156 0.00000 -0.04620 -0.04609 4.10814 R9 2.12297 0.00101 0.00000 0.00201 0.00201 2.12499 R10 2.12767 0.00003 0.00000 0.00020 0.00020 2.12788 R11 2.87412 0.00035 0.00000 0.00506 0.00456 2.87868 R12 2.12164 0.00017 0.00000 0.00229 0.00229 2.12393 R13 2.12912 0.00001 0.00000 -0.00086 -0.00086 2.12826 R14 2.30628 0.00014 0.00000 -0.00114 -0.00114 2.30514 R15 2.66498 -0.00108 0.00000 -0.00155 -0.00206 2.66291 R16 2.81386 0.00089 0.00000 0.00874 0.00876 2.82263 R17 2.30746 -0.00117 0.00000 -0.00146 -0.00146 2.30600 R18 2.66889 -0.00134 0.00000 -0.00673 -0.00709 2.66180 R19 2.80528 0.00006 0.00000 0.00179 0.00207 2.80735 R20 2.07698 -0.00001 0.00000 0.00083 0.00083 2.07781 R21 2.63972 0.00127 0.00000 -0.00198 -0.00170 2.63802 R22 2.07799 -0.00010 0.00000 -0.00003 -0.00003 2.07796 R23 2.06669 0.00016 0.00000 -0.00079 -0.00079 2.06590 R24 2.66493 -0.00082 0.00000 0.00130 0.00207 2.66700 R25 2.06122 0.00036 0.00000 0.00356 0.00356 2.06478 A1 2.03342 -0.00026 0.00000 -0.00208 -0.00259 2.03082 A2 2.10276 0.00014 0.00000 -0.00300 -0.00291 2.09985 A3 1.68983 0.00030 0.00000 -0.00363 -0.00311 1.68671 A4 2.06492 0.00038 0.00000 0.01638 0.01646 2.08138 A5 1.77520 -0.00272 0.00000 -0.03876 -0.03925 1.73595 A6 1.62913 0.00177 0.00000 0.01521 0.01503 1.64416 A7 2.02533 -0.00033 0.00000 -0.00855 -0.00858 2.01674 A8 2.09991 0.00055 0.00000 0.00836 0.00792 2.10783 A9 1.69253 0.00065 0.00000 0.01804 0.01817 1.71070 A10 2.09756 0.00004 0.00000 -0.00068 -0.00016 2.09739 A11 1.77439 -0.00314 0.00000 -0.05276 -0.05305 1.72134 A12 1.57371 0.00182 0.00000 0.03729 0.03668 1.61039 A13 1.92753 -0.00115 0.00000 -0.00718 -0.00690 1.92063 A14 1.88057 -0.00007 0.00000 -0.00420 -0.00391 1.87666 A15 1.98043 0.00048 0.00000 0.00238 0.00145 1.98187 A16 1.84428 0.00064 0.00000 0.00986 0.00972 1.85400 A17 1.91599 0.00074 0.00000 0.00473 0.00475 1.92074 A18 1.90968 -0.00065 0.00000 -0.00524 -0.00470 1.90498 A19 1.97457 0.00011 0.00000 0.00613 0.00496 1.97953 A20 1.93315 -0.00069 0.00000 -0.01239 -0.01196 1.92119 A21 1.86480 0.00029 0.00000 0.00775 0.00804 1.87284 A22 1.92435 0.00053 0.00000 -0.00129 -0.00128 1.92306 A23 1.90355 -0.00049 0.00000 -0.00113 -0.00050 1.90306 A24 1.85860 0.00025 0.00000 0.00109 0.00094 1.85954 A25 2.03062 -0.00058 0.00000 -0.00924 -0.00932 2.02130 A26 2.34380 0.00186 0.00000 0.01181 0.01171 2.35551 A27 1.90847 -0.00126 0.00000 -0.00289 -0.00278 1.90569 A28 2.02804 -0.00030 0.00000 -0.00950 -0.00976 2.01828 A29 2.35203 0.00094 0.00000 0.01605 0.01580 2.36783 A30 1.90299 -0.00064 0.00000 -0.00662 -0.00613 1.89687 A31 1.87879 0.00153 0.00000 0.00878 0.00842 1.88721 A32 2.10821 0.00026 0.00000 -0.00131 -0.00098 2.10723 A33 2.05739 -0.00002 0.00000 0.00590 0.00517 2.06256 A34 2.10557 -0.00026 0.00000 -0.00569 -0.00534 2.10023 A35 2.06033 0.00001 0.00000 0.00288 0.00223 2.06257 A36 2.10625 0.00008 0.00000 0.00020 0.00055 2.10680 A37 2.10315 -0.00011 0.00000 -0.00329 -0.00303 2.10012 A38 1.79124 -0.00099 0.00000 -0.02639 -0.02673 1.76452 A39 1.55196 0.00031 0.00000 0.01695 0.01808 1.57004 A40 1.89814 -0.00023 0.00000 -0.03393 -0.03551 1.86263 A41 2.09081 0.00009 0.00000 0.00995 0.00939 2.10020 A42 1.86024 0.00033 0.00000 -0.00632 -0.00618 1.85406 A43 2.18472 0.00004 0.00000 0.02002 0.01959 2.20430 A44 1.68918 -0.00075 0.00000 0.03931 0.03904 1.72822 A45 1.83929 0.00087 0.00000 0.04894 0.04727 1.88656 A46 1.57927 0.00014 0.00000 0.00109 0.00248 1.58175 A47 1.87378 0.00005 0.00000 0.00703 0.00586 1.87964 A48 2.11984 0.00036 0.00000 -0.03279 -0.03406 2.08577 A49 2.20487 -0.00053 0.00000 -0.01283 -0.01464 2.19023 D1 2.86610 0.00018 0.00000 0.04679 0.04629 2.91239 D2 0.69534 -0.00007 0.00000 0.05350 0.05354 0.74887 D3 -1.32211 -0.00017 0.00000 0.05423 0.05412 -1.26799 D4 -0.69700 0.00085 0.00000 0.07333 0.07321 -0.62379 D5 -2.86777 0.00060 0.00000 0.08005 0.08046 -2.78731 D6 1.39797 0.00049 0.00000 0.08077 0.08105 1.47901 D7 1.05407 0.00146 0.00000 0.07360 0.07243 1.12650 D8 -1.11669 0.00121 0.00000 0.08032 0.07968 -1.03702 D9 -3.13414 0.00111 0.00000 0.08105 0.08026 -3.05388 D10 0.02985 -0.00040 0.00000 -0.00880 -0.00891 0.02094 D11 -2.94683 -0.00028 0.00000 -0.00081 -0.00070 -2.94753 D12 -2.67295 -0.00099 0.00000 -0.03692 -0.03726 -2.71021 D13 0.63355 -0.00088 0.00000 -0.02893 -0.02904 0.60451 D14 1.77391 0.00105 0.00000 -0.00429 -0.00393 1.76998 D15 -1.20277 0.00116 0.00000 0.00370 0.00429 -1.19849 D16 -1.29306 0.00009 0.00000 0.03233 0.03278 -1.26028 D17 0.80722 0.00015 0.00000 0.04391 0.04372 0.85094 D18 3.02413 0.00027 0.00000 0.06464 0.06364 3.08778 D19 0.78276 -0.00078 0.00000 0.01930 0.01994 0.80270 D20 2.88303 -0.00072 0.00000 0.03088 0.03088 2.91391 D21 -1.18324 -0.00060 0.00000 0.05161 0.05080 -1.13244 D22 2.87401 -0.00040 0.00000 0.03322 0.03352 2.90753 D23 -1.30891 -0.00035 0.00000 0.04481 0.04447 -1.26444 D24 0.90801 -0.00023 0.00000 0.06554 0.06439 0.97240 D25 -0.86346 0.00050 0.00000 0.03423 0.03401 -0.82945 D26 1.14290 0.00061 0.00000 0.03983 0.03976 1.18266 D27 -3.02322 0.00005 0.00000 0.03178 0.03202 -2.99119 D28 2.64319 -0.00034 0.00000 0.03504 0.03476 2.67795 D29 -1.63363 -0.00023 0.00000 0.04064 0.04051 -1.59312 D30 0.48343 -0.00079 0.00000 0.03259 0.03277 0.51621 D31 0.94856 -0.00059 0.00000 0.02311 0.02369 0.97225 D32 2.95492 -0.00048 0.00000 0.02872 0.02944 2.98436 D33 -1.21119 -0.00104 0.00000 0.02067 0.02169 -1.18950 D34 2.92340 0.00032 0.00000 0.01612 0.01592 2.93932 D35 -0.04351 0.00045 0.00000 0.01780 0.01779 -0.02573 D36 -0.59889 0.00101 0.00000 0.01164 0.01158 -0.58731 D37 2.71738 0.00114 0.00000 0.01332 0.01345 2.73083 D38 1.20974 -0.00156 0.00000 -0.02762 -0.02831 1.18142 D39 -1.75717 -0.00143 0.00000 -0.02594 -0.02645 -1.78362 D40 1.07862 0.00029 0.00000 0.03803 0.03707 1.11568 D41 3.00098 0.00029 0.00000 0.06986 0.07058 3.07155 D42 -1.04674 -0.00003 0.00000 0.06771 0.06751 -0.97923 D43 -0.98930 0.00124 0.00000 0.05484 0.05404 -0.93527 D44 0.93305 0.00123 0.00000 0.08667 0.08755 1.02060 D45 -3.11466 0.00091 0.00000 0.08452 0.08448 -3.03018 D46 -3.09987 0.00116 0.00000 0.05320 0.05309 -3.04678 D47 -1.17751 0.00115 0.00000 0.08504 0.08660 -1.09091 D48 1.05795 0.00083 0.00000 0.08289 0.08354 1.14149 D49 0.14287 -0.00008 0.00000 -0.07065 -0.07068 0.07219 D50 2.31843 -0.00049 0.00000 -0.08340 -0.08374 2.23469 D51 -1.92980 -0.00018 0.00000 -0.08348 -0.08362 -2.01343 D52 -2.02316 0.00050 0.00000 -0.06660 -0.06634 -2.08949 D53 0.15240 0.00009 0.00000 -0.07936 -0.07940 0.07300 D54 2.18735 0.00040 0.00000 -0.07943 -0.07928 2.10807 D55 2.24354 -0.00031 0.00000 -0.07815 -0.07803 2.16552 D56 -1.86409 -0.00073 0.00000 -0.09090 -0.09109 -1.95517 D57 0.17087 -0.00041 0.00000 -0.09097 -0.09097 0.07990 D58 -3.13645 0.00034 0.00000 -0.02866 -0.02824 3.11849 D59 0.02749 -0.00051 0.00000 -0.01721 -0.01701 0.01048 D60 1.14508 -0.00024 0.00000 0.05940 0.06001 1.20509 D61 -0.53199 -0.00004 0.00000 0.05225 0.05214 -0.47985 D62 3.13892 -0.00079 0.00000 0.00805 0.00788 -3.13639 D63 -2.02450 0.00077 0.00000 0.04461 0.04526 -1.97924 D64 2.58162 0.00097 0.00000 0.03746 0.03739 2.61901 D65 -0.03065 0.00022 0.00000 -0.00674 -0.00687 -0.03753 D66 3.11314 0.00070 0.00000 0.03013 0.02969 -3.14036 D67 -0.01422 0.00059 0.00000 0.03406 0.03375 0.01952 D68 -1.23519 0.00007 0.00000 0.03517 0.03493 -1.20027 D69 -3.12864 -0.00060 0.00000 -0.03346 -0.03297 3.12158 D70 0.41847 -0.00017 0.00000 0.05541 0.05482 0.47328 D71 1.88842 0.00018 0.00000 0.02983 0.02932 1.91774 D72 -0.00503 -0.00049 0.00000 -0.03881 -0.03858 -0.04360 D73 -2.74111 -0.00006 0.00000 0.05006 0.04921 -2.69190 D74 0.02493 0.00002 0.00000 -0.01157 -0.01173 0.01320 D75 2.99217 -0.00009 0.00000 -0.01289 -0.01322 2.97895 D76 -2.95201 0.00008 0.00000 -0.00403 -0.00397 -2.95598 D77 0.01522 -0.00003 0.00000 -0.00535 -0.00546 0.00976 D78 0.15416 -0.00043 0.00000 -0.08562 -0.08583 0.06833 D79 1.94099 -0.00090 0.00000 -0.02112 -0.02083 1.92016 D80 -1.63152 -0.00108 0.00000 -0.12117 -0.12063 -1.75215 D81 -1.76576 0.00065 0.00000 -0.03751 -0.03805 -1.80381 D82 0.02106 0.00017 0.00000 0.02699 0.02696 0.04802 D83 2.73174 -0.00001 0.00000 -0.07306 -0.07285 2.65890 D84 1.94163 -0.00018 0.00000 -0.08015 -0.08103 1.86060 D85 -2.55473 -0.00066 0.00000 -0.01565 -0.01603 -2.57076 D86 0.15594 -0.00084 0.00000 -0.11570 -0.11583 0.04011 Item Value Threshold Converged? Maximum Force 0.003143 0.000450 NO RMS Force 0.000778 0.000300 NO Maximum Displacement 0.248029 0.001800 NO RMS Displacement 0.058793 0.001200 NO Predicted change in Energy=-1.371059D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.518562 -1.321196 0.115815 2 6 0 -1.422314 1.389348 0.114182 3 1 0 -1.212353 2.468076 0.024638 4 1 0 -1.387424 -2.410950 0.018125 5 6 0 -1.114094 0.782611 1.439326 6 1 0 -0.090211 1.099497 1.779528 7 1 0 -1.840263 1.211171 2.185615 8 6 0 -1.221965 -0.736834 1.453015 9 1 0 -0.281760 -1.188592 1.871541 10 1 0 -2.058306 -1.039527 2.143883 11 6 0 1.330195 -1.137934 0.073927 12 8 0 1.752537 -2.191827 0.519934 13 6 0 1.377704 1.137090 -0.090366 14 8 0 1.831143 2.226384 0.220965 15 8 0 1.966447 0.027213 0.546505 16 6 0 -2.359639 -0.632439 -0.757498 17 1 0 -2.916726 -1.167358 -1.540110 18 6 0 -2.315573 0.762834 -0.752008 19 1 0 -2.845272 1.338130 -1.525053 20 6 0 0.289539 -0.757177 -0.927625 21 1 0 0.031336 -1.439261 -1.742020 22 6 0 0.299322 0.652724 -0.990060 23 1 0 0.013584 1.251246 -1.858379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712253 0.000000 3 H 3.802717 1.102613 0.000000 4 H 1.101955 3.801672 4.882170 0.000000 5 C 2.518190 1.489676 2.202677 3.506189 0.000000 6 H 3.266172 2.152182 2.492358 4.136247 1.124495 7 H 3.286402 2.120675 2.577576 4.245331 1.126024 8 C 1.489144 2.520569 3.508817 2.211097 1.523332 9 H 2.151705 3.321890 4.200985 2.480283 2.182942 10 H 2.117479 3.228561 4.184508 2.617199 2.169821 11 C 2.854953 3.736988 4.412514 3.001523 3.395196 12 O 3.409017 4.803033 5.545320 3.187347 4.232037 13 C 3.804475 2.818789 2.914299 4.499588 2.945279 14 O 4.880256 3.361103 3.059383 5.648467 3.499043 15 O 3.761514 3.677773 4.041649 4.179985 3.295070 16 C 1.394444 2.392912 3.397233 2.170230 2.894786 17 H 2.172698 3.392152 4.309257 2.512645 3.991103 18 C 2.394060 1.393097 2.174425 3.395213 2.499178 19 H 3.394793 2.171295 2.518878 4.308401 3.477516 20 C 2.162432 2.936558 3.683034 2.538033 3.153346 21 H 2.422329 3.682338 4.464877 2.460725 4.045948 22 C 2.902416 2.173935 2.571045 3.639732 2.813633 23 H 3.586414 2.443741 2.555259 4.346926 3.516552 6 7 8 9 10 6 H 0.000000 7 H 1.800017 0.000000 8 C 2.181649 2.171110 0.000000 9 H 2.297936 2.878617 1.123938 0.000000 10 H 2.929433 2.261620 1.126227 1.803471 0.000000 11 C 3.151622 4.475413 2.928530 2.415033 3.971944 12 O 3.976821 5.221408 3.440248 2.640395 4.299713 13 C 2.377539 3.942193 3.556950 3.465790 4.640656 14 O 2.718565 4.285992 4.429456 4.341753 5.430617 15 O 2.626781 4.310392 3.401691 2.878947 4.459617 16 C 3.819215 3.511489 2.488286 3.396872 2.945256 17 H 4.914042 4.549417 3.466462 4.310784 3.784841 18 C 3.387367 3.009411 2.882206 3.850646 3.420654 19 H 4.309009 3.846454 3.976115 4.949017 4.442258 20 C 3.304561 4.254728 2.820019 2.889262 3.876372 21 H 4.342967 5.094506 3.503201 3.635752 4.430196 22 C 2.832306 3.869702 3.195904 3.452081 4.271267 23 H 3.642549 4.448847 4.055166 4.466805 5.055538 11 12 13 14 15 11 C 0.000000 12 O 1.219830 0.000000 13 C 2.281443 3.405092 0.000000 14 O 3.404585 4.429012 1.220285 0.000000 15 O 1.409153 2.229484 1.408564 2.227249 0.000000 16 C 3.815976 4.579685 4.188559 5.166518 4.566244 17 H 4.543382 5.205318 5.084718 6.095992 5.443008 18 C 4.193652 5.186268 3.770694 4.503766 4.534641 19 H 5.110983 6.146740 4.464556 5.070150 5.400231 20 C 1.493669 2.508786 2.339520 3.549287 2.366505 21 H 2.252887 2.940293 3.343389 4.530957 3.336548 22 C 2.324054 3.533184 1.485586 2.507880 2.351936 23 H 3.342970 4.531565 2.236006 2.928837 3.330976 16 17 18 19 20 16 C 0.000000 17 H 1.099530 0.000000 18 C 1.395979 2.169822 0.000000 19 H 2.169820 2.506551 1.099611 0.000000 20 C 2.657564 3.289912 3.021239 3.817626 0.000000 21 H 2.708691 2.967451 3.367095 4.004478 1.093228 22 C 2.962398 3.736069 2.628016 3.262586 1.411317 23 H 3.223723 3.812827 2.624419 2.879533 2.230744 21 22 23 21 H 0.000000 22 C 2.239121 0.000000 23 H 2.693080 1.092635 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 -1.439046 -1.328612 0.042898 2 6 0 -1.315778 1.374513 0.227918 3 1 0 -1.103572 2.456100 0.198028 4 1 0 -1.328106 -2.408879 -0.144241 5 6 0 -0.898184 0.671993 1.473396 6 1 0 0.154859 0.959493 1.743462 7 1 0 -1.551383 1.047945 2.310009 8 6 0 -1.019864 -0.844020 1.387148 9 1 0 -0.051079 -1.328502 1.687095 10 1 0 -1.795114 -1.192945 2.125811 11 6 0 1.396656 -1.153480 -0.237954 12 8 0 1.845920 -2.238557 0.091827 13 6 0 1.452620 1.127274 -0.241571 14 8 0 1.942772 2.189374 0.105978 15 8 0 2.083878 -0.028124 0.259050 16 6 0 -2.346755 -0.575103 -0.700581 17 1 0 -2.976036 -1.049682 -1.467227 18 6 0 -2.288201 0.815912 -0.598567 19 1 0 -2.878076 1.447811 -1.278194 20 6 0 0.275726 -0.697094 -1.113326 21 1 0 -0.060145 -1.317261 -1.948628 22 6 0 0.294296 0.713572 -1.074700 23 1 0 -0.060738 1.374639 -1.868924 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2255372 0.8781386 0.6731375 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5654646863 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999485 0.020934 -0.009022 -0.022595 Ang= 3.68 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) = -0.498795196748E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001655413 -0.000439445 -0.000696397 2 6 0.003058316 -0.000277738 0.000513589 3 1 -0.000331170 -0.000161061 -0.000472618 4 1 -0.000443795 -0.000243342 0.000873601 5 6 -0.000878693 -0.000649325 0.000618832 6 1 -0.000445691 -0.000116253 0.000578112 7 1 -0.000069599 -0.000157999 -0.000074665 8 6 0.000172616 0.000504540 0.000542447 9 1 -0.000228753 0.000403921 0.000476948 10 1 0.000259287 -0.000173283 0.000120735 11 6 0.001562654 0.000477180 -0.005230891 12 8 -0.000858499 -0.001685667 0.001024960 13 6 -0.001502093 -0.002111089 0.003588180 14 8 -0.000188437 0.001362508 -0.001637062 15 8 0.000420541 -0.001809463 0.001328699 16 6 -0.000063648 -0.000105813 -0.001434624 17 1 -0.000305045 -0.000029271 0.000165453 18 6 -0.000525328 -0.000350370 -0.001010595 19 1 -0.000232990 0.000109414 0.000122810 20 6 0.000062438 0.001931885 0.005876553 21 1 -0.000509172 0.000522471 0.000856257 22 6 0.000475781 0.002911685 -0.005758943 23 1 -0.001084135 0.000086517 -0.000371381 ------------------------------------------------------------------- Cartesian Forces: Max 0.005876553 RMS 0.001561502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275093 RMS 0.000636843 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06547 -0.00080 0.00072 0.00592 0.01001 Eigenvalues --- 0.01171 0.01504 0.01708 0.01787 0.02356 Eigenvalues --- 0.02507 0.02913 0.03010 0.03231 0.03245 Eigenvalues --- 0.03498 0.03802 0.04181 0.04272 0.04519 Eigenvalues --- 0.04622 0.05204 0.05466 0.06954 0.07127 Eigenvalues --- 0.07336 0.07639 0.08605 0.09047 0.09434 Eigenvalues --- 0.10252 0.10963 0.11404 0.12058 0.13017 Eigenvalues --- 0.13257 0.13552 0.16268 0.18105 0.19783 Eigenvalues --- 0.29306 0.29852 0.30669 0.32116 0.32132 Eigenvalues --- 0.32636 0.32694 0.33479 0.36335 0.37264 Eigenvalues --- 0.37957 0.38750 0.39208 0.41139 0.41240 Eigenvalues --- 0.42355 0.47578 0.51374 0.67227 0.76005 Eigenvalues --- 0.93271 1.17335 1.31736 Eigenvectors required to have negative eigenvalues: R4 R8 D80 D84 D12 1 0.48374 0.47628 0.17972 -0.16186 -0.16081 D83 D37 D13 D30 D36 1 0.15864 0.15862 -0.15693 -0.15634 0.15565 RFO step: Lambda0=2.673949713D-05 Lambda=-1.79223797D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12614085 RMS(Int)= 0.00744714 Iteration 2 RMS(Cart)= 0.00956096 RMS(Int)= 0.00229487 Iteration 3 RMS(Cart)= 0.00005464 RMS(Int)= 0.00229458 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00229458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08239 0.00011 0.00000 -0.00017 -0.00017 2.08222 R2 2.81407 0.00091 0.00000 0.01081 0.01112 2.82519 R3 2.63512 0.00087 0.00000 0.00623 0.00609 2.64121 R4 4.08640 -0.00048 0.00000 -0.06085 -0.06164 4.02476 R5 2.08364 -0.00018 0.00000 -0.00055 -0.00055 2.08309 R6 2.81508 0.00110 0.00000 0.00002 0.00078 2.81586 R7 2.63257 0.00091 0.00000 0.00566 0.00570 2.63828 R8 4.10814 -0.00066 0.00000 0.09034 0.09037 4.19851 R9 2.12499 -0.00026 0.00000 -0.00111 -0.00111 2.12388 R10 2.12788 -0.00006 0.00000 -0.00117 -0.00117 2.12670 R11 2.87868 -0.00056 0.00000 -0.00160 -0.00021 2.87847 R12 2.12393 -0.00018 0.00000 -0.00102 -0.00102 2.12291 R13 2.12826 -0.00007 0.00000 -0.00161 -0.00161 2.12665 R14 2.30514 0.00153 0.00000 -0.00303 -0.00303 2.30211 R15 2.66291 -0.00023 0.00000 -0.03031 -0.03047 2.63244 R16 2.82263 -0.00183 0.00000 -0.02000 -0.02096 2.80167 R17 2.30600 0.00073 0.00000 0.00112 0.00112 2.30712 R18 2.66180 0.00187 0.00000 0.02461 0.02535 2.68715 R19 2.80735 0.00027 0.00000 0.01023 0.01096 2.81831 R20 2.07781 0.00005 0.00000 -0.00033 -0.00033 2.07748 R21 2.63802 -0.00035 0.00000 -0.00001 -0.00011 2.63791 R22 2.07796 0.00008 0.00000 0.00113 0.00113 2.07909 R23 2.06590 -0.00084 0.00000 -0.00957 -0.00957 2.05633 R24 2.66700 0.00013 0.00000 0.01170 0.01008 2.67708 R25 2.06478 0.00063 0.00000 -0.00349 -0.00349 2.06130 A1 2.03082 -0.00021 0.00000 -0.00465 -0.00513 2.02569 A2 2.09985 -0.00020 0.00000 0.00451 0.00337 2.10322 A3 1.68671 0.00040 0.00000 -0.01681 -0.01341 1.67330 A4 2.08138 0.00027 0.00000 -0.01545 -0.01424 2.06714 A5 1.73595 0.00084 0.00000 0.09611 0.09313 1.82909 A6 1.64416 -0.00087 0.00000 -0.03820 -0.03958 1.60458 A7 2.01674 0.00022 0.00000 0.03109 0.03123 2.04797 A8 2.10783 -0.00022 0.00000 -0.02619 -0.02665 2.08118 A9 1.71070 -0.00020 0.00000 -0.00620 -0.00245 1.70825 A10 2.09739 -0.00014 0.00000 -0.00591 -0.00518 2.09221 A11 1.72134 0.00129 0.00000 -0.01644 -0.01964 1.70170 A12 1.61039 -0.00068 0.00000 0.02285 0.02174 1.63213 A13 1.92063 0.00026 0.00000 0.01005 0.00992 1.93054 A14 1.87666 -0.00006 0.00000 0.00525 0.00562 1.88228 A15 1.98187 0.00024 0.00000 -0.01079 -0.01122 1.97065 A16 1.85400 -0.00008 0.00000 -0.00326 -0.00336 1.85063 A17 1.92074 -0.00043 0.00000 -0.00595 -0.00689 1.91385 A18 1.90498 0.00006 0.00000 0.00542 0.00672 1.91170 A19 1.97953 -0.00038 0.00000 0.00656 0.00491 1.98444 A20 1.92119 0.00074 0.00000 0.01086 0.01174 1.93293 A21 1.87284 -0.00010 0.00000 -0.00624 -0.00610 1.86673 A22 1.92306 -0.00034 0.00000 -0.01529 -0.01618 1.90688 A23 1.90306 0.00033 0.00000 0.00933 0.01124 1.91429 A24 1.85954 -0.00023 0.00000 -0.00566 -0.00587 1.85368 A25 2.02130 0.00072 0.00000 -0.02850 -0.02641 1.99489 A26 2.35551 -0.00114 0.00000 0.01985 0.02187 2.37738 A27 1.90569 0.00046 0.00000 0.00953 0.00515 1.91084 A28 2.01828 0.00171 0.00000 0.03250 0.03323 2.05151 A29 2.36783 -0.00228 0.00000 -0.04602 -0.04531 2.32252 A30 1.89687 0.00058 0.00000 0.01407 0.01226 1.90913 A31 1.88721 -0.00102 0.00000 -0.01062 -0.01348 1.87373 A32 2.10723 0.00010 0.00000 0.00910 0.00949 2.11672 A33 2.06256 -0.00009 0.00000 -0.01596 -0.01671 2.04584 A34 2.10023 0.00002 0.00000 0.00592 0.00597 2.10620 A35 2.06257 -0.00019 0.00000 0.01096 0.01039 2.07295 A36 2.10680 0.00005 0.00000 -0.00706 -0.00674 2.10006 A37 2.10012 0.00017 0.00000 -0.00233 -0.00237 2.09775 A38 1.76452 0.00009 0.00000 -0.11680 -0.11129 1.65323 A39 1.57004 -0.00054 0.00000 0.08388 0.08615 1.65619 A40 1.86263 0.00054 0.00000 0.02225 0.01318 1.87581 A41 2.10020 -0.00106 0.00000 -0.01868 -0.01618 2.08402 A42 1.85406 0.00133 0.00000 0.02381 0.02207 1.87613 A43 2.20430 -0.00037 0.00000 -0.00985 -0.01009 2.19421 A44 1.72822 0.00007 0.00000 0.02485 0.02875 1.75697 A45 1.88656 -0.00054 0.00000 -0.01863 -0.02648 1.86008 A46 1.58175 -0.00003 0.00000 -0.09972 -0.09450 1.48725 A47 1.87964 -0.00129 0.00000 -0.03256 -0.03387 1.84577 A48 2.08577 0.00103 0.00000 0.04879 0.04692 2.13269 A49 2.19023 0.00060 0.00000 0.04121 0.03843 2.22866 D1 2.91239 0.00029 0.00000 -0.00727 -0.00891 2.90348 D2 0.74887 0.00044 0.00000 -0.00035 -0.00028 0.74859 D3 -1.26799 0.00039 0.00000 0.00417 0.00400 -1.26399 D4 -0.62379 -0.00012 0.00000 -0.04732 -0.04778 -0.67157 D5 -2.78731 0.00004 0.00000 -0.04040 -0.03915 -2.82646 D6 1.47901 -0.00002 0.00000 -0.03588 -0.03486 1.44415 D7 1.12650 -0.00058 0.00000 -0.03889 -0.04343 1.08307 D8 -1.03702 -0.00042 0.00000 -0.03196 -0.03481 -1.07182 D9 -3.05388 -0.00047 0.00000 -0.02745 -0.03052 -3.08440 D10 0.02094 0.00007 0.00000 -0.01206 -0.01217 0.00877 D11 -2.94753 -0.00013 0.00000 -0.00647 -0.00476 -2.95229 D12 -2.71021 0.00049 0.00000 0.03195 0.03067 -2.67955 D13 0.60451 0.00029 0.00000 0.03753 0.03807 0.64258 D14 1.76998 -0.00002 0.00000 -0.05415 -0.05122 1.71875 D15 -1.19849 -0.00023 0.00000 -0.04856 -0.04382 -1.24230 D16 -1.26028 0.00142 0.00000 0.17839 0.17826 -1.08202 D17 0.85094 0.00022 0.00000 0.16473 0.16321 1.01414 D18 3.08778 -0.00025 0.00000 0.19142 0.19329 -3.00212 D19 0.80270 0.00149 0.00000 0.19063 0.19132 0.99401 D20 2.91391 0.00029 0.00000 0.17697 0.17627 3.09018 D21 -1.13244 -0.00018 0.00000 0.20366 0.20635 -0.92608 D22 2.90753 0.00172 0.00000 0.18333 0.18291 3.09044 D23 -1.26444 0.00052 0.00000 0.16967 0.16786 -1.09658 D24 0.97240 0.00005 0.00000 0.19636 0.19794 1.17035 D25 -0.82945 -0.00016 0.00000 -0.01165 -0.01170 -0.84115 D26 1.18266 -0.00015 0.00000 -0.00738 -0.00730 1.17537 D27 -2.99119 0.00003 0.00000 -0.00368 -0.00203 -2.99322 D28 2.67795 0.00029 0.00000 -0.00345 -0.00448 2.67347 D29 -1.59312 0.00030 0.00000 0.00083 -0.00008 -1.59321 D30 0.51621 0.00049 0.00000 0.00453 0.00519 0.52139 D31 0.97225 0.00035 0.00000 -0.01905 -0.01703 0.95521 D32 2.98436 0.00036 0.00000 -0.01477 -0.01264 2.97172 D33 -1.18950 0.00054 0.00000 -0.01107 -0.00737 -1.19686 D34 2.93932 0.00006 0.00000 -0.01952 -0.02122 2.91810 D35 -0.02573 -0.00014 0.00000 -0.02942 -0.02942 -0.05514 D36 -0.58731 -0.00032 0.00000 -0.01586 -0.01627 -0.60358 D37 2.73083 -0.00053 0.00000 -0.02576 -0.02447 2.70636 D38 1.18142 0.00075 0.00000 -0.02225 -0.02702 1.15440 D39 -1.78362 0.00054 0.00000 -0.03215 -0.03522 -1.81884 D40 1.11568 0.00109 0.00000 0.23868 0.23910 1.35479 D41 3.07155 -0.00046 0.00000 0.20773 0.20556 -3.00607 D42 -0.97923 0.00003 0.00000 0.20534 0.20664 -0.77259 D43 -0.93527 0.00061 0.00000 0.21180 0.21191 -0.72336 D44 1.02060 -0.00094 0.00000 0.18086 0.17836 1.19897 D45 -3.03018 -0.00045 0.00000 0.17846 0.17945 -2.85073 D46 -3.04678 0.00071 0.00000 0.21551 0.21577 -2.83101 D47 -1.09091 -0.00084 0.00000 0.18456 0.18223 -0.90869 D48 1.14149 -0.00035 0.00000 0.18217 0.18331 1.32480 D49 0.07219 -0.00029 0.00000 0.02167 0.02118 0.09337 D50 2.23469 0.00014 0.00000 0.02900 0.02770 2.26238 D51 -2.01343 -0.00014 0.00000 0.01889 0.01786 -1.99557 D52 -2.08949 -0.00047 0.00000 0.02094 0.02156 -2.06793 D53 0.07300 -0.00004 0.00000 0.02827 0.02808 0.10108 D54 2.10807 -0.00032 0.00000 0.01816 0.01824 2.12631 D55 2.16552 -0.00017 0.00000 0.02511 0.02567 2.19119 D56 -1.95517 0.00026 0.00000 0.03244 0.03219 -1.92298 D57 0.07990 -0.00002 0.00000 0.02233 0.02235 0.10225 D58 3.11849 0.00038 0.00000 -0.12343 -0.11895 2.99954 D59 0.01048 -0.00053 0.00000 -0.14571 -0.14201 -0.13152 D60 1.20509 -0.00123 0.00000 0.13333 0.13991 1.34500 D61 -0.47985 -0.00037 0.00000 0.11000 0.10874 -0.37111 D62 -3.13639 -0.00018 0.00000 0.11992 0.11802 -3.01837 D63 -1.97924 -0.00001 0.00000 0.16025 0.16878 -1.81046 D64 2.61901 0.00085 0.00000 0.13692 0.13761 2.75662 D65 -0.03753 0.00104 0.00000 0.14684 0.14689 0.10936 D66 -3.14036 0.00037 0.00000 0.11349 0.11094 -3.02942 D67 0.01952 -0.00018 0.00000 0.08920 0.08623 0.10575 D68 -1.20027 -0.00085 0.00000 -0.04784 -0.05348 -1.25375 D69 3.12158 0.00011 0.00000 -0.02782 -0.02558 3.09600 D70 0.47328 -0.00061 0.00000 -0.13928 -0.13799 0.33529 D71 1.91774 -0.00006 0.00000 -0.01503 -0.02209 1.89564 D72 -0.04360 0.00090 0.00000 0.00499 0.00581 -0.03780 D73 -2.69190 0.00018 0.00000 -0.10647 -0.10661 -2.79851 D74 0.01320 0.00008 0.00000 -0.01049 -0.01065 0.00255 D75 2.97895 0.00028 0.00000 -0.00114 -0.00292 2.97602 D76 -2.95598 -0.00013 0.00000 -0.00527 -0.00367 -2.95965 D77 0.00976 0.00006 0.00000 0.00408 0.00406 0.01382 D78 0.06833 0.00042 0.00000 -0.20829 -0.20719 -0.13886 D79 1.92016 -0.00029 0.00000 -0.20209 -0.19961 1.72055 D80 -1.75215 0.00059 0.00000 -0.08146 -0.07773 -1.82989 D81 -1.80381 -0.00044 0.00000 -0.09628 -0.09675 -1.90056 D82 0.04802 -0.00115 0.00000 -0.09008 -0.08917 -0.04114 D83 2.65890 -0.00027 0.00000 0.03055 0.03271 2.69160 D84 1.86060 -0.00003 0.00000 -0.08330 -0.08544 1.77516 D85 -2.57076 -0.00074 0.00000 -0.07710 -0.07786 -2.64861 D86 0.04011 0.00014 0.00000 0.04353 0.04402 0.08413 Item Value Threshold Converged? Maximum Force 0.002275 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.596522 0.001800 NO RMS Displacement 0.129501 0.001200 NO Predicted change in Energy=-1.868524D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406882 -1.293383 0.167599 2 6 0 -1.481594 1.411006 0.068564 3 1 0 -1.342901 2.491102 -0.102522 4 1 0 -1.205609 -2.375815 0.123565 5 6 0 -1.152153 0.884828 1.423176 6 1 0 -0.147264 1.259341 1.759489 7 1 0 -1.900602 1.308354 2.149112 8 6 0 -1.181036 -0.636583 1.491500 9 1 0 -0.229104 -1.004495 1.961058 10 1 0 -2.015024 -0.969749 2.169682 11 6 0 1.274762 -1.252640 -0.079910 12 8 0 1.712077 -2.353581 0.204268 13 6 0 1.386342 1.008759 0.054326 14 8 0 1.876075 2.051857 0.457625 15 8 0 1.858127 -0.204004 0.627601 16 6 0 -2.306435 -0.702158 -0.723879 17 1 0 -2.837033 -1.299150 -1.479290 18 6 0 -2.339062 0.692721 -0.766873 19 1 0 -2.909527 1.208845 -1.553412 20 6 0 0.263201 -0.712698 -1.019723 21 1 0 -0.029487 -1.302264 -1.886236 22 6 0 0.348617 0.700552 -0.971522 23 1 0 0.071854 1.412383 -1.750319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.707233 0.000000 3 H 3.794653 1.102323 0.000000 4 H 1.101865 3.797262 4.874099 0.000000 5 C 2.527048 1.490090 2.223568 3.510504 0.000000 6 H 3.261465 2.159320 2.532561 4.124403 1.123907 7 H 3.307445 2.124802 2.603801 4.261332 1.125404 8 C 1.495028 2.511514 3.514189 2.212866 1.523219 9 H 2.164975 3.314349 4.209288 2.492080 2.170456 10 H 2.117289 3.219819 4.194300 2.611277 2.177447 11 C 2.693350 3.835955 4.568181 2.730415 3.566224 12 O 3.294430 4.938630 5.735676 2.918887 4.491865 13 C 3.621435 2.896042 3.109777 4.263607 2.886705 14 O 4.696015 3.440349 3.296742 5.404873 3.385913 15 O 3.472554 3.751602 4.247736 3.789102 3.298527 16 C 1.397668 2.402871 3.392844 2.175110 2.908735 17 H 2.181194 3.402648 4.300458 2.527824 4.004110 18 C 2.384703 1.396116 2.160526 3.390208 2.498394 19 H 3.388358 2.170407 2.490699 4.308755 3.471805 20 C 2.129813 2.956145 3.699346 2.496090 3.243929 21 H 2.472960 3.645777 4.392758 2.564191 4.122616 22 C 2.890528 2.221755 2.611985 3.616472 2.832110 23 H 3.631286 2.391973 2.424954 4.415177 3.442030 6 7 8 9 10 6 H 0.000000 7 H 1.796776 0.000000 8 C 2.176012 2.175548 0.000000 9 H 2.274265 2.859815 1.123396 0.000000 10 H 2.936941 2.281068 1.125373 1.798400 0.000000 11 C 3.422806 4.648674 2.979900 2.547301 3.995420 12 O 4.350755 5.499422 3.602104 2.945256 4.434989 13 C 2.307015 3.909206 3.371061 3.209125 4.467495 14 O 2.533147 4.204428 4.200302 4.004170 5.215543 15 O 2.728396 4.327848 3.189038 2.602965 4.238594 16 C 3.831006 3.530005 2.485704 3.408166 2.920483 17 H 4.926502 4.565225 3.465100 4.327137 3.754890 18 C 3.392276 3.012344 2.865017 3.843706 3.390009 19 H 4.313694 3.838817 3.957875 4.943181 4.405433 20 C 3.432411 4.336844 2.897906 3.035221 3.927937 21 H 4.457241 5.157561 3.630193 3.863959 4.528067 22 C 2.831354 3.894454 3.192843 3.441072 4.271284 23 H 3.519969 4.371151 4.034524 4.439165 5.039446 11 12 13 14 15 11 C 0.000000 12 O 1.218226 0.000000 13 C 2.268126 3.381407 0.000000 14 O 3.401503 4.415764 1.220878 0.000000 15 O 1.393027 2.195728 1.421977 2.262327 0.000000 16 C 3.680040 4.442645 4.143602 5.145283 4.406612 17 H 4.343649 4.963929 5.051269 6.098711 5.261450 18 C 4.161259 5.160892 3.827908 4.595000 4.512768 19 H 5.073302 6.094222 4.591225 5.258985 5.429870 20 C 1.482579 2.507966 2.319147 3.525151 2.348667 21 H 2.228528 2.916936 3.333343 4.513865 3.329960 22 C 2.338306 3.545312 1.491385 2.490304 2.377822 23 H 3.367432 4.548981 2.268818 2.922183 3.384964 16 17 18 19 20 16 C 0.000000 17 H 1.099355 0.000000 18 C 1.395923 2.173262 0.000000 19 H 2.168820 2.510138 1.100208 0.000000 20 C 2.586631 3.188507 2.968318 3.747446 0.000000 21 H 2.625965 2.836887 3.250704 3.835502 1.088162 22 C 3.013009 3.795393 2.695471 3.348501 1.416650 23 H 3.343818 3.985911 2.701406 2.994800 2.255295 21 22 23 21 H 0.000000 22 C 2.234040 0.000000 23 H 2.719936 1.090791 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 -1.153253 -1.388082 0.280130 2 6 0 -1.544107 1.274371 -0.015984 3 1 0 -1.544073 2.344581 -0.280118 4 1 0 -0.833965 -2.442485 0.300049 5 6 0 -1.047363 0.903914 1.339145 6 1 0 -0.067752 1.411302 1.553821 7 1 0 -1.777562 1.305062 2.095731 8 6 0 -0.896664 -0.600435 1.524671 9 1 0 0.126157 -0.822798 1.932606 10 1 0 -1.629045 -0.962089 2.298809 11 6 0 1.477019 -1.081287 -0.211478 12 8 0 2.058897 -2.100747 0.114394 13 6 0 1.340223 1.182204 -0.259309 14 8 0 1.738895 2.302351 0.017953 15 8 0 1.992576 0.080309 0.358978 16 6 0 -2.184124 -0.974849 -0.568410 17 1 0 -2.702914 -1.687482 -1.225366 18 6 0 -2.379211 0.399723 -0.713645 19 1 0 -3.067115 0.782790 -1.482089 20 6 0 0.337162 -0.734983 -1.093998 21 1 0 0.044019 -1.424218 -1.883378 22 6 0 0.264291 0.678215 -1.160750 23 1 0 -0.154534 1.287295 -1.962892 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200645 0.8880819 0.6832047 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3196947281 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997231 0.055466 0.002766 -0.049462 Ang= 8.53 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) = -0.468584966910E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004212408 -0.001520774 0.001052040 2 6 -0.002817606 -0.003552483 -0.001340215 3 1 0.001242527 -0.000543805 0.002150946 4 1 -0.000643082 -0.000882007 0.000866633 5 6 -0.001134051 -0.000460672 -0.002530447 6 1 -0.000927268 0.001135995 0.000960196 7 1 -0.000594369 -0.000379235 -0.000331583 8 6 0.002626794 -0.000692145 -0.002113950 9 1 0.000843742 -0.000882386 -0.001405635 10 1 -0.000492232 0.000490121 -0.000160807 11 6 -0.000590432 -0.003281732 0.000767966 12 8 -0.001324600 -0.012940578 -0.000897001 13 6 -0.001444368 0.002034411 -0.002592718 14 8 0.001966808 -0.004760538 0.002629111 15 8 0.004964261 0.026649772 -0.000347833 16 6 0.001617873 0.001141433 0.000979521 17 1 0.000110672 -0.000000705 0.000421255 18 6 0.001250265 0.003888449 0.000164596 19 1 0.000286183 -0.000159872 -0.000050000 20 6 0.000573769 0.008390095 -0.002813384 21 1 -0.003630291 -0.001436886 -0.002538288 22 6 -0.000601384 -0.010833468 0.007818834 23 1 0.002929198 -0.001402989 -0.000689239 ------------------------------------------------------------------- Cartesian Forces: Max 0.026649772 RMS 0.004430659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016199664 RMS 0.002457980 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06562 0.00030 0.00201 0.00740 0.01005 Eigenvalues --- 0.01172 0.01507 0.01717 0.01793 0.02371 Eigenvalues --- 0.02511 0.03002 0.03022 0.03234 0.03249 Eigenvalues --- 0.03471 0.03802 0.04184 0.04278 0.04534 Eigenvalues --- 0.04666 0.05206 0.05514 0.06957 0.07234 Eigenvalues --- 0.07341 0.07641 0.08604 0.09036 0.09463 Eigenvalues --- 0.10437 0.10933 0.11421 0.12011 0.13028 Eigenvalues --- 0.13205 0.13512 0.16260 0.18103 0.19072 Eigenvalues --- 0.29303 0.29956 0.30682 0.32115 0.32133 Eigenvalues --- 0.32536 0.32690 0.33479 0.36336 0.37260 Eigenvalues --- 0.37960 0.38778 0.39205 0.41139 0.41236 Eigenvalues --- 0.42296 0.47439 0.51155 0.67211 0.75988 Eigenvalues --- 0.93124 1.17348 1.31829 Eigenvectors required to have negative eigenvalues: R4 R8 D80 D83 D12 1 -0.48376 -0.47657 -0.18484 -0.16161 0.15826 D37 D84 D30 D36 D13 1 -0.15769 0.15739 0.15548 -0.15508 0.15438 RFO step: Lambda0=6.245635561D-05 Lambda=-5.47127077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03968740 RMS(Int)= 0.00109452 Iteration 2 RMS(Cart)= 0.00106624 RMS(Int)= 0.00041466 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00041466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08222 0.00071 0.00000 0.00142 0.00142 2.08364 R2 2.82519 -0.00331 0.00000 -0.00845 -0.00847 2.81672 R3 2.64121 -0.00157 0.00000 -0.00596 -0.00598 2.63523 R4 4.02476 0.00128 0.00000 0.05167 0.05154 4.07631 R5 2.08309 -0.00071 0.00000 -0.00040 -0.00040 2.08269 R6 2.81586 -0.00217 0.00000 -0.00401 -0.00397 2.81189 R7 2.63828 -0.00341 0.00000 -0.00598 -0.00589 2.63239 R8 4.19851 0.00118 0.00000 -0.05411 -0.05405 4.14446 R9 2.12388 -0.00016 0.00000 0.00020 0.00020 2.12408 R10 2.12670 0.00004 0.00000 0.00106 0.00106 2.12776 R11 2.87847 0.00013 0.00000 -0.00183 -0.00181 2.87666 R12 2.12291 0.00042 0.00000 0.00098 0.00098 2.12389 R13 2.12665 0.00012 0.00000 0.00165 0.00165 2.12830 R14 2.30211 0.01101 0.00000 0.00271 0.00271 2.30482 R15 2.63244 0.01620 0.00000 0.04171 0.04146 2.67390 R16 2.80167 0.00445 0.00000 0.01310 0.01317 2.81484 R17 2.30712 -0.00241 0.00000 -0.00101 -0.00101 2.30611 R18 2.68715 -0.01050 0.00000 -0.02565 -0.02585 2.66130 R19 2.81831 -0.00091 0.00000 -0.00003 0.00006 2.81837 R20 2.07748 -0.00034 0.00000 -0.00010 -0.00010 2.07738 R21 2.63791 -0.00056 0.00000 0.00355 0.00363 2.64154 R22 2.07909 -0.00019 0.00000 -0.00095 -0.00095 2.07814 R23 2.05633 0.00378 0.00000 0.00785 0.00785 2.06418 R24 2.67708 -0.00408 0.00000 -0.01329 -0.01313 2.66395 R25 2.06130 -0.00117 0.00000 0.00409 0.00409 2.06539 A1 2.02569 -0.00032 0.00000 -0.01050 -0.01012 2.01557 A2 2.10322 0.00029 0.00000 0.00667 0.00648 2.10970 A3 1.67330 0.00110 0.00000 0.03380 0.03356 1.70686 A4 2.06714 0.00020 0.00000 0.01464 0.01409 2.08123 A5 1.82909 -0.00115 0.00000 -0.05800 -0.05785 1.77123 A6 1.60458 -0.00032 0.00000 -0.00005 -0.00003 1.60455 A7 2.04797 -0.00034 0.00000 -0.01825 -0.01817 2.02981 A8 2.08118 -0.00038 0.00000 0.00890 0.00884 2.09003 A9 1.70825 -0.00015 0.00000 0.00004 0.00012 1.70837 A10 2.09221 0.00067 0.00000 0.00293 0.00274 2.09495 A11 1.70170 -0.00040 0.00000 0.00910 0.00883 1.71053 A12 1.63213 0.00069 0.00000 0.00862 0.00878 1.64090 A13 1.93054 -0.00027 0.00000 -0.00640 -0.00638 1.92416 A14 1.88228 0.00033 0.00000 -0.00167 -0.00154 1.88074 A15 1.97065 -0.00036 0.00000 0.00472 0.00443 1.97508 A16 1.85063 -0.00030 0.00000 0.00096 0.00092 1.85155 A17 1.91385 0.00078 0.00000 0.00792 0.00800 1.92185 A18 1.91170 -0.00019 0.00000 -0.00602 -0.00590 1.90580 A19 1.98444 0.00012 0.00000 0.00189 0.00151 1.98595 A20 1.93293 -0.00079 0.00000 -0.00916 -0.00902 1.92391 A21 1.86673 -0.00022 0.00000 0.00100 0.00105 1.86779 A22 1.90688 0.00109 0.00000 0.01160 0.01167 1.91855 A23 1.91429 -0.00072 0.00000 -0.01006 -0.00988 1.90441 A24 1.85368 0.00051 0.00000 0.00448 0.00445 1.85812 A25 1.99489 0.01023 0.00000 0.04681 0.04612 2.04101 A26 2.37738 -0.00544 0.00000 -0.04690 -0.04737 2.33002 A27 1.91084 -0.00481 0.00000 -0.00061 -0.00134 1.90950 A28 2.05151 -0.00675 0.00000 -0.02995 -0.02997 2.02154 A29 2.32252 0.00537 0.00000 0.02713 0.02710 2.34962 A30 1.90913 0.00138 0.00000 0.00289 0.00289 1.91202 A31 1.87373 0.00053 0.00000 -0.00178 -0.00228 1.87145 A32 2.11672 -0.00037 0.00000 -0.00397 -0.00394 2.11278 A33 2.04584 0.00032 0.00000 0.00821 0.00808 2.05392 A34 2.10620 0.00006 0.00000 -0.00269 -0.00264 2.10356 A35 2.07295 -0.00025 0.00000 -0.00544 -0.00545 2.06751 A36 2.10006 0.00017 0.00000 0.00609 0.00610 2.10616 A37 2.09775 0.00012 0.00000 0.00049 0.00047 2.09822 A38 1.65323 0.00081 0.00000 0.03939 0.03963 1.69286 A39 1.65619 -0.00191 0.00000 -0.05597 -0.05591 1.60028 A40 1.87581 0.00126 0.00000 0.01787 0.01716 1.89297 A41 2.08402 0.00105 0.00000 0.01984 0.02020 2.10422 A42 1.87613 -0.00126 0.00000 -0.01115 -0.01139 1.86474 A43 2.19421 0.00030 0.00000 -0.00324 -0.00327 2.19094 A44 1.75697 0.00020 0.00000 0.02012 0.02044 1.77741 A45 1.86008 -0.00113 0.00000 -0.00708 -0.00772 1.85236 A46 1.48725 0.00087 0.00000 0.06114 0.06221 1.54946 A47 1.84577 0.00433 0.00000 0.01889 0.01852 1.86429 A48 2.13269 -0.00336 0.00000 -0.04749 -0.04930 2.08340 A49 2.22866 -0.00124 0.00000 -0.00641 -0.00792 2.22074 D1 2.90348 0.00085 0.00000 0.03075 0.03089 2.93437 D2 0.74859 -0.00006 0.00000 0.02113 0.02137 0.76996 D3 -1.26399 -0.00013 0.00000 0.01998 0.02015 -1.24383 D4 -0.67157 0.00134 0.00000 0.05760 0.05766 -0.61391 D5 -2.82646 0.00042 0.00000 0.04798 0.04813 -2.77832 D6 1.44415 0.00035 0.00000 0.04683 0.04692 1.49107 D7 1.08307 0.00034 0.00000 0.02815 0.02766 1.11072 D8 -1.07182 -0.00057 0.00000 0.01853 0.01813 -1.05369 D9 -3.08440 -0.00064 0.00000 0.01738 0.01692 -3.06748 D10 0.00877 -0.00020 0.00000 0.00164 0.00173 0.01050 D11 -2.95229 -0.00028 0.00000 -0.00776 -0.00762 -2.95990 D12 -2.67955 -0.00054 0.00000 -0.02221 -0.02245 -2.70200 D13 0.64258 -0.00063 0.00000 -0.03160 -0.03180 0.61079 D14 1.71875 0.00092 0.00000 0.04182 0.04182 1.76058 D15 -1.24230 0.00084 0.00000 0.03243 0.03248 -1.20982 D16 -1.08202 -0.00050 0.00000 -0.03291 -0.03213 -1.11416 D17 1.01414 0.00041 0.00000 -0.01513 -0.01517 0.99897 D18 -3.00212 0.00029 0.00000 -0.03901 -0.03899 -3.04112 D19 0.99401 -0.00075 0.00000 -0.04728 -0.04700 0.94701 D20 3.09018 0.00015 0.00000 -0.02950 -0.03004 3.06014 D21 -0.92608 0.00004 0.00000 -0.05338 -0.05386 -0.97995 D22 3.09044 -0.00086 0.00000 -0.04305 -0.04246 3.04798 D23 -1.09658 0.00004 0.00000 -0.02527 -0.02550 -1.12207 D24 1.17035 -0.00007 0.00000 -0.04915 -0.04932 1.12102 D25 -0.84115 0.00065 0.00000 0.01216 0.01222 -0.82893 D26 1.17537 0.00033 0.00000 0.00892 0.00904 1.18440 D27 -2.99322 0.00010 0.00000 0.00319 0.00335 -2.98987 D28 2.67347 0.00088 0.00000 0.02891 0.02885 2.70232 D29 -1.59321 0.00056 0.00000 0.02567 0.02568 -1.56753 D30 0.52139 0.00032 0.00000 0.01994 0.01999 0.54138 D31 0.95521 0.00016 0.00000 0.01268 0.01256 0.96778 D32 2.97172 -0.00016 0.00000 0.00944 0.00939 2.98111 D33 -1.19686 -0.00039 0.00000 0.00372 0.00370 -1.19317 D34 2.91810 0.00056 0.00000 0.03046 0.03062 2.94872 D35 -0.05514 0.00033 0.00000 0.02273 0.02283 -0.03231 D36 -0.60358 0.00034 0.00000 0.00760 0.00763 -0.59595 D37 2.70636 0.00011 0.00000 -0.00013 -0.00016 2.70620 D38 1.15440 0.00040 0.00000 0.02386 0.02371 1.17811 D39 -1.81884 0.00017 0.00000 0.01613 0.01592 -1.80292 D40 1.35479 -0.00412 0.00000 -0.07962 -0.07919 1.27560 D41 -3.00607 0.00032 0.00000 -0.05349 -0.05350 -3.05958 D42 -0.77259 -0.00086 0.00000 -0.04203 -0.04245 -0.81504 D43 -0.72336 -0.00364 0.00000 -0.06285 -0.06245 -0.78581 D44 1.19897 0.00080 0.00000 -0.03672 -0.03677 1.16220 D45 -2.85073 -0.00038 0.00000 -0.02527 -0.02571 -2.87645 D46 -2.83101 -0.00440 0.00000 -0.06884 -0.06838 -2.89939 D47 -0.90869 0.00004 0.00000 -0.04271 -0.04270 -0.95139 D48 1.32480 -0.00113 0.00000 -0.03126 -0.03164 1.29316 D49 0.09337 -0.00073 0.00000 -0.04706 -0.04714 0.04623 D50 2.26238 -0.00084 0.00000 -0.04877 -0.04885 2.21353 D51 -1.99557 -0.00002 0.00000 -0.04246 -0.04250 -2.03807 D52 -2.06793 -0.00071 0.00000 -0.04804 -0.04805 -2.11599 D53 0.10108 -0.00082 0.00000 -0.04974 -0.04976 0.05132 D54 2.12631 0.00001 0.00000 -0.04343 -0.04341 2.08290 D55 2.19119 -0.00068 0.00000 -0.05027 -0.05031 2.14087 D56 -1.92298 -0.00079 0.00000 -0.05198 -0.05202 -1.97500 D57 0.10225 0.00003 0.00000 -0.04566 -0.04567 0.05658 D58 2.99954 0.00038 0.00000 0.00461 0.00232 3.00186 D59 -0.13152 0.00136 0.00000 0.05870 0.05953 -0.07200 D60 1.34500 -0.00169 0.00000 -0.01677 -0.01697 1.32803 D61 -0.37111 -0.00013 0.00000 0.02194 0.02121 -0.34990 D62 -3.01837 -0.00031 0.00000 0.01445 0.01348 -3.00489 D63 -1.81046 -0.00283 0.00000 -0.08704 -0.08638 -1.89684 D64 2.75662 -0.00127 0.00000 -0.04834 -0.04821 2.70842 D65 0.10936 -0.00144 0.00000 -0.05582 -0.05593 0.05343 D66 -3.02942 -0.00057 0.00000 -0.05046 -0.05077 -3.08019 D67 0.10575 -0.00093 0.00000 -0.04163 -0.04231 0.06344 D68 -1.25375 -0.00017 0.00000 0.02281 0.02325 -1.23050 D69 3.09600 -0.00035 0.00000 0.01715 0.01770 3.11370 D70 0.33529 0.00033 0.00000 0.09933 0.09809 0.43338 D71 1.89564 0.00033 0.00000 0.01242 0.01287 1.90852 D72 -0.03780 0.00014 0.00000 0.00676 0.00733 -0.03047 D73 -2.79851 0.00082 0.00000 0.08894 0.08771 -2.71079 D74 0.00255 -0.00016 0.00000 0.00104 0.00091 0.00346 D75 2.97602 0.00008 0.00000 0.00932 0.00923 2.98525 D76 -2.95965 -0.00019 0.00000 -0.00815 -0.00823 -2.96788 D77 0.01382 0.00004 0.00000 0.00013 0.00009 0.01390 D78 -0.13886 -0.00041 0.00000 0.04672 0.04688 -0.09198 D79 1.72055 0.00109 0.00000 0.07381 0.07399 1.79454 D80 -1.82989 -0.00015 0.00000 -0.02591 -0.02605 -1.85594 D81 -1.90056 -0.00132 0.00000 0.00020 0.00039 -1.90016 D82 -0.04114 0.00018 0.00000 0.02729 0.02751 -0.01364 D83 2.69160 -0.00106 0.00000 -0.07243 -0.07254 2.61906 D84 1.77516 -0.00173 0.00000 -0.01601 -0.01613 1.75903 D85 -2.64861 -0.00024 0.00000 0.01108 0.01099 -2.63763 D86 0.08413 -0.00148 0.00000 -0.08864 -0.08906 -0.00492 Item Value Threshold Converged? Maximum Force 0.016200 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.169456 0.001800 NO RMS Displacement 0.039710 0.001200 NO Predicted change in Energy=-3.162507D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463825 -1.313759 0.165029 2 6 0 -1.464946 1.394066 0.069802 3 1 0 -1.310439 2.476265 -0.070290 4 1 0 -1.295281 -2.402772 0.127506 5 6 0 -1.155382 0.853388 1.421080 6 1 0 -0.156535 1.231196 1.771752 7 1 0 -1.915986 1.268998 2.139789 8 6 0 -1.189900 -0.667346 1.479882 9 1 0 -0.227447 -1.055922 1.911012 10 1 0 -2.008132 -0.990759 2.182970 11 6 0 1.294259 -1.213054 -0.027488 12 8 0 1.721600 -2.324232 0.237522 13 6 0 1.409002 1.056403 0.018067 14 8 0 1.901616 2.104758 0.402148 15 8 0 1.928570 -0.115510 0.601143 16 6 0 -2.332810 -0.692765 -0.731560 17 1 0 -2.876829 -1.274548 -1.489212 18 6 0 -2.331221 0.704391 -0.775399 19 1 0 -2.886647 1.234079 -1.562982 20 6 0 0.263269 -0.710823 -0.978056 21 1 0 -0.048860 -1.318050 -1.830705 22 6 0 0.341686 0.696572 -0.959524 23 1 0 0.111582 1.382653 -1.778608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709499 0.000000 3 H 3.800419 1.102113 0.000000 4 H 1.102617 3.801065 4.883068 0.000000 5 C 2.523753 1.487990 2.209515 3.506492 0.000000 6 H 3.281366 2.152928 2.504957 4.148013 1.124013 7 H 3.282493 2.122245 2.590102 4.232782 1.125962 8 C 1.490545 2.512647 3.507115 2.202664 1.522262 9 H 2.154894 3.305132 4.192228 2.476927 2.178661 10 H 2.114873 3.232324 4.193353 2.593621 2.169916 11 C 2.766628 3.797335 4.516343 2.853974 3.516998 12 O 3.342640 4.899790 5.686192 3.019908 4.446921 13 C 3.727251 2.894178 3.069067 4.392154 2.930141 14 O 4.802986 3.456772 3.267799 5.532938 3.456789 15 O 3.624133 3.751945 4.202297 3.981095 3.334940 16 C 1.394504 2.397965 3.394889 2.176829 2.900136 17 H 2.175921 3.397858 4.305289 2.527441 3.995159 18 C 2.389500 1.393000 2.163033 3.397479 2.495860 19 H 3.391448 2.170902 2.501117 4.314728 3.470854 20 C 2.157088 2.918097 3.668532 2.552261 3.196120 21 H 2.446446 3.601777 4.368920 2.562182 4.063698 22 C 2.926760 2.193155 2.586032 3.669772 2.816573 23 H 3.678352 2.429443 2.477193 4.465644 3.481857 6 7 8 9 10 6 H 0.000000 7 H 1.797928 0.000000 8 C 2.181168 2.170738 0.000000 9 H 2.292451 2.882491 1.123912 0.000000 10 H 2.921403 2.262046 1.126247 1.802511 0.000000 11 C 3.363989 4.600363 2.956519 2.469425 3.980116 12 O 4.303757 5.455451 3.572892 2.864954 4.412915 13 C 2.357302 3.949993 3.444199 3.274618 4.533705 14 O 2.622005 4.276912 4.289935 4.098717 5.295251 15 O 2.744377 4.366337 3.286573 2.692312 4.331958 16 C 3.834628 3.502413 2.489452 3.398180 2.947661 17 H 4.930785 4.534588 3.468421 4.316080 3.784190 18 C 3.390392 2.998252 2.875860 3.839449 3.424889 19 H 4.309753 3.828043 3.969054 4.938024 4.444530 20 C 3.392508 4.288332 2.855705 2.950696 3.902527 21 H 4.414515 5.093505 3.561653 3.755136 4.478332 22 C 2.827351 3.876918 3.186963 3.411030 4.271300 23 H 3.563690 4.413364 4.063756 4.435638 5.081376 11 12 13 14 15 11 C 0.000000 12 O 1.219659 0.000000 13 C 2.272812 3.402142 0.000000 14 O 3.400198 4.435703 1.220343 0.000000 15 O 1.414967 2.248001 1.408300 2.229331 0.000000 16 C 3.731226 4.476500 4.197939 5.200173 4.502076 17 H 4.420226 5.022848 5.106228 6.150650 5.367012 18 C 4.168941 5.159837 3.839631 4.611350 4.551145 19 H 5.081946 6.094205 4.580817 5.248550 5.448958 20 C 1.489549 2.491475 2.329817 3.537886 2.370969 21 H 2.250908 2.902498 3.343851 4.528311 3.357114 22 C 2.328682 3.530204 1.491417 2.504100 2.369253 23 H 3.347065 4.516407 2.240040 2.912276 3.348008 16 17 18 19 20 16 C 0.000000 17 H 1.099302 0.000000 18 C 1.397844 2.173342 0.000000 19 H 2.170420 2.509730 1.099707 0.000000 20 C 2.607818 3.230988 2.962310 3.747900 0.000000 21 H 2.610657 2.848845 3.226935 3.825973 1.092319 22 C 3.022442 3.811132 2.679253 3.327944 1.409700 23 H 3.373237 4.009373 2.726491 3.009642 2.246449 21 22 23 21 H 0.000000 22 C 2.229391 0.000000 23 H 2.705966 1.092956 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 -1.303565 -1.355643 0.230843 2 6 0 -1.445441 1.342750 0.031004 3 1 0 -1.356277 2.423896 -0.163483 4 1 0 -1.085411 -2.436423 0.221589 5 6 0 -0.999790 0.875069 1.371446 6 1 0 0.004722 1.312777 1.621987 7 1 0 -1.718291 1.285845 2.134867 8 6 0 -0.954660 -0.641746 1.491931 9 1 0 0.057857 -0.967141 1.855394 10 1 0 -1.695526 -0.971845 2.273331 11 6 0 1.421114 -1.137334 -0.196587 12 8 0 1.922810 -2.215472 0.074499 13 6 0 1.427652 1.134865 -0.248972 14 8 0 1.898077 2.220102 0.051356 15 8 0 2.050253 0.013929 0.333420 16 6 0 -2.272677 -0.813921 -0.612958 17 1 0 -2.847853 -1.451826 -1.299043 18 6 0 -2.343288 0.578694 -0.710978 19 1 0 -2.986845 1.048279 -1.469054 20 6 0 0.292139 -0.723854 -1.075908 21 1 0 -0.058763 -1.380619 -1.875087 22 6 0 0.302622 0.685158 -1.118682 23 1 0 -0.027370 1.324348 -1.941539 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2210395 0.8771662 0.6733272 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.3198275006 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999457 -0.015144 0.000879 0.029246 Ang= -3.78 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) = -0.493571695798E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001898130 -0.000666217 0.000330971 2 6 -0.000908910 0.000905429 -0.000782717 3 1 0.000903825 0.000001095 0.000621800 4 1 -0.000069177 0.000130368 -0.000779392 5 6 -0.000022176 -0.000740125 0.000057672 6 1 -0.000328146 0.000102425 0.000712543 7 1 -0.000314868 -0.000012171 -0.000313890 8 6 0.001120926 -0.000194318 0.000477160 9 1 0.000229326 0.000138524 -0.000372427 10 1 0.000169091 -0.000065215 0.000181464 11 6 0.004213997 0.001484299 -0.003880890 12 8 -0.000223830 0.000035741 0.004584877 13 6 -0.003183575 0.001422363 0.000767564 14 8 0.000489586 0.001477956 -0.000094034 15 8 -0.003314172 -0.006478381 -0.004666362 16 6 0.000795142 0.001070811 0.000426248 17 1 0.000058964 0.000004026 0.000085514 18 6 -0.000198419 0.000332044 -0.000676655 19 1 0.000368414 -0.000022614 -0.000224914 20 6 0.002935509 0.003683299 0.001606013 21 1 -0.000615067 -0.000910995 0.000519359 22 6 0.000999885 -0.000143162 0.001360089 23 1 -0.001208193 -0.001555182 0.000060006 ------------------------------------------------------------------- Cartesian Forces: Max 0.006478381 RMS 0.001673247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005896981 RMS 0.000852560 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06521 -0.00438 0.00088 0.00418 0.00918 Eigenvalues --- 0.01167 0.01533 0.01751 0.01781 0.02350 Eigenvalues --- 0.02581 0.02965 0.03083 0.03229 0.03256 Eigenvalues --- 0.03699 0.03804 0.04185 0.04286 0.04561 Eigenvalues --- 0.04656 0.05190 0.05480 0.06959 0.07331 Eigenvalues --- 0.07627 0.07818 0.08605 0.09048 0.09483 Eigenvalues --- 0.10695 0.10964 0.11445 0.12040 0.13123 Eigenvalues --- 0.13332 0.13681 0.16277 0.18124 0.19637 Eigenvalues --- 0.29314 0.30090 0.30975 0.32116 0.32133 Eigenvalues --- 0.32600 0.32694 0.33480 0.36344 0.37269 Eigenvalues --- 0.38068 0.38768 0.39210 0.41142 0.41249 Eigenvalues --- 0.42346 0.47516 0.51346 0.67227 0.76011 Eigenvalues --- 0.93227 1.17373 1.31798 Eigenvectors required to have negative eigenvalues: R4 R8 D80 D84 D12 1 0.48996 0.47272 0.17802 -0.16485 -0.16243 D13 D37 D30 D36 D83 1 -0.15990 0.15745 -0.15713 0.15648 0.15255 RFO step: Lambda0=2.210371240D-05 Lambda=-6.81346240D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08234217 RMS(Int)= 0.00434569 Iteration 2 RMS(Cart)= 0.00526192 RMS(Int)= 0.00138661 Iteration 3 RMS(Cart)= 0.00004093 RMS(Int)= 0.00138621 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00138621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08364 -0.00011 0.00000 -0.00319 -0.00319 2.08046 R2 2.81672 0.00038 0.00000 -0.00186 -0.00172 2.81500 R3 2.63523 -0.00014 0.00000 -0.00164 -0.00203 2.63320 R4 4.07631 0.00054 0.00000 0.08000 0.08055 4.15685 R5 2.08269 0.00005 0.00000 0.00036 0.00036 2.08305 R6 2.81189 0.00073 0.00000 0.00885 0.00951 2.82140 R7 2.63239 -0.00033 0.00000 0.00545 0.00454 2.63693 R8 4.14446 -0.00036 0.00000 -0.09376 -0.09407 4.05039 R9 2.12408 -0.00003 0.00000 -0.00027 -0.00027 2.12381 R10 2.12776 0.00001 0.00000 0.00027 0.00027 2.12803 R11 2.87666 0.00010 0.00000 -0.00303 -0.00203 2.87462 R12 2.12389 0.00001 0.00000 0.00034 0.00034 2.12423 R13 2.12830 0.00001 0.00000 -0.00001 -0.00001 2.12828 R14 2.30482 0.00089 0.00000 0.00275 0.00275 2.30757 R15 2.67390 -0.00590 0.00000 -0.07038 -0.07023 2.60367 R16 2.81484 0.00000 0.00000 0.00247 0.00213 2.81697 R17 2.30611 0.00144 0.00000 -0.00028 -0.00028 2.30583 R18 2.66130 0.00120 0.00000 0.01303 0.01337 2.67468 R19 2.81837 -0.00259 0.00000 -0.00838 -0.00824 2.81013 R20 2.07738 -0.00009 0.00000 0.00149 0.00149 2.07887 R21 2.64154 -0.00041 0.00000 -0.00575 -0.00713 2.63442 R22 2.07814 -0.00004 0.00000 -0.00033 -0.00033 2.07781 R23 2.06418 0.00028 0.00000 -0.00147 -0.00147 2.06271 R24 2.66395 -0.00044 0.00000 0.00923 0.00930 2.67324 R25 2.06539 -0.00077 0.00000 -0.00293 -0.00293 2.06246 A1 2.01557 0.00019 0.00000 0.01764 0.01727 2.03284 A2 2.10970 -0.00008 0.00000 -0.00961 -0.01077 2.09893 A3 1.70686 -0.00030 0.00000 -0.02227 -0.02058 1.68628 A4 2.08123 0.00000 0.00000 0.01381 0.01386 2.09509 A5 1.77123 0.00028 0.00000 -0.04644 -0.04831 1.72293 A6 1.60455 -0.00026 0.00000 0.01379 0.01412 1.61868 A7 2.02981 -0.00013 0.00000 -0.01454 -0.01441 2.01540 A8 2.09003 0.00006 0.00000 0.01901 0.01833 2.10835 A9 1.70837 0.00007 0.00000 0.00632 0.00855 1.71693 A10 2.09495 0.00019 0.00000 -0.00800 -0.00723 2.08772 A11 1.71053 0.00014 0.00000 0.03774 0.03535 1.74588 A12 1.64090 -0.00049 0.00000 -0.03360 -0.03363 1.60727 A13 1.92416 0.00029 0.00000 0.00345 0.00395 1.92811 A14 1.88074 -0.00020 0.00000 -0.01103 -0.01072 1.87002 A15 1.97508 0.00000 0.00000 0.01175 0.01042 1.98550 A16 1.85155 -0.00009 0.00000 -0.00237 -0.00256 1.84899 A17 1.92185 -0.00023 0.00000 -0.00953 -0.00983 1.91201 A18 1.90580 0.00021 0.00000 0.00690 0.00802 1.91382 A19 1.98595 -0.00023 0.00000 -0.00397 -0.00575 1.98020 A20 1.92391 0.00009 0.00000 -0.00302 -0.00245 1.92146 A21 1.86779 0.00003 0.00000 0.00637 0.00691 1.87470 A22 1.91855 0.00016 0.00000 0.00272 0.00264 1.92119 A23 1.90441 -0.00006 0.00000 0.00095 0.00210 1.90651 A24 1.85812 0.00002 0.00000 -0.00290 -0.00317 1.85495 A25 2.04101 -0.00240 0.00000 -0.05245 -0.05310 1.98791 A26 2.33002 0.00424 0.00000 0.06478 0.06397 2.39398 A27 1.90950 -0.00171 0.00000 -0.00498 -0.00853 1.90097 A28 2.02154 0.00155 0.00000 0.02194 0.02253 2.04407 A29 2.34962 0.00037 0.00000 -0.00407 -0.00342 2.34620 A30 1.91202 -0.00192 0.00000 -0.01791 -0.01926 1.89276 A31 1.87145 0.00290 0.00000 0.03290 0.03092 1.90237 A32 2.11278 -0.00035 0.00000 -0.01189 -0.01194 2.10084 A33 2.05392 0.00054 0.00000 0.01793 0.01797 2.07190 A34 2.10356 -0.00020 0.00000 -0.00606 -0.00617 2.09739 A35 2.06751 -0.00030 0.00000 -0.00961 -0.01018 2.05733 A36 2.10616 0.00010 0.00000 0.00216 0.00242 2.10859 A37 2.09822 0.00019 0.00000 0.00475 0.00476 2.10298 A38 1.69286 0.00020 0.00000 0.07724 0.08012 1.77298 A39 1.60028 -0.00030 0.00000 -0.05432 -0.05332 1.54696 A40 1.89297 -0.00074 0.00000 -0.05478 -0.05847 1.83450 A41 2.10422 -0.00066 0.00000 -0.00657 -0.00584 2.09838 A42 1.86474 0.00086 0.00000 0.00538 0.00474 1.86948 A43 2.19094 0.00022 0.00000 0.02298 0.02209 2.21304 A44 1.77741 -0.00040 0.00000 -0.03847 -0.03725 1.74016 A45 1.85236 0.00083 0.00000 0.06547 0.06348 1.91584 A46 1.54946 -0.00059 0.00000 0.04283 0.04621 1.59567 A47 1.86429 -0.00012 0.00000 -0.00567 -0.00682 1.85747 A48 2.08340 0.00059 0.00000 0.02977 0.02891 2.11230 A49 2.22074 -0.00037 0.00000 -0.06226 -0.06320 2.15754 D1 2.93437 0.00015 0.00000 0.02329 0.02206 2.95644 D2 0.76996 0.00004 0.00000 0.02499 0.02472 0.79468 D3 -1.24383 -0.00005 0.00000 0.02646 0.02592 -1.21791 D4 -0.61391 0.00042 0.00000 0.07590 0.07557 -0.53834 D5 -2.77832 0.00031 0.00000 0.07760 0.07823 -2.70009 D6 1.49107 0.00022 0.00000 0.07906 0.07943 1.57050 D7 1.11072 0.00028 0.00000 0.06847 0.06683 1.17756 D8 -1.05369 0.00017 0.00000 0.07018 0.06949 -0.98420 D9 -3.06748 0.00009 0.00000 0.07164 0.07069 -2.99679 D10 0.01050 0.00023 0.00000 0.02763 0.02711 0.03761 D11 -2.95990 0.00029 0.00000 0.02824 0.02850 -2.93141 D12 -2.70200 -0.00012 0.00000 -0.03473 -0.03537 -2.73737 D13 0.61079 -0.00006 0.00000 -0.03413 -0.03399 0.57680 D14 1.76058 -0.00029 0.00000 0.00858 0.01005 1.77063 D15 -1.20982 -0.00024 0.00000 0.00919 0.01144 -1.19838 D16 -1.11416 0.00016 0.00000 -0.10845 -0.10930 -1.22346 D17 0.99897 -0.00054 0.00000 -0.11549 -0.11741 0.88157 D18 -3.04112 -0.00066 0.00000 -0.13135 -0.12836 3.11371 D19 0.94701 0.00034 0.00000 -0.10886 -0.10835 0.83866 D20 3.06014 -0.00036 0.00000 -0.11590 -0.11645 2.94369 D21 -0.97995 -0.00048 0.00000 -0.13176 -0.12741 -1.10736 D22 3.04798 0.00032 0.00000 -0.09843 -0.09824 2.94974 D23 -1.12207 -0.00038 0.00000 -0.10546 -0.10634 -1.22842 D24 1.12102 -0.00050 0.00000 -0.12132 -0.11730 1.00372 D25 -0.82893 0.00027 0.00000 0.03413 0.03422 -0.79471 D26 1.18440 0.00021 0.00000 0.02696 0.02726 1.21166 D27 -2.98987 0.00035 0.00000 0.03540 0.03644 -2.95344 D28 2.70232 -0.00005 0.00000 0.03944 0.03890 2.74122 D29 -1.56753 -0.00011 0.00000 0.03227 0.03194 -1.53559 D30 0.54138 0.00002 0.00000 0.04071 0.04112 0.58250 D31 0.96778 0.00040 0.00000 0.05797 0.05899 1.02677 D32 2.98111 0.00034 0.00000 0.05080 0.05203 3.03315 D33 -1.19317 0.00047 0.00000 0.05925 0.06122 -1.13195 D34 2.94872 -0.00011 0.00000 0.01399 0.01329 2.96201 D35 -0.03231 -0.00003 0.00000 0.03261 0.03265 0.00033 D36 -0.59595 0.00019 0.00000 0.00078 0.00069 -0.59526 D37 2.70620 0.00027 0.00000 0.01940 0.02005 2.72625 D38 1.17811 0.00009 0.00000 0.02312 0.02052 1.19863 D39 -1.80292 0.00017 0.00000 0.04174 0.03989 -1.76304 D40 1.27560 -0.00041 0.00000 -0.12772 -0.12722 1.14838 D41 -3.05958 -0.00042 0.00000 -0.12683 -0.12940 3.09421 D42 -0.81504 -0.00085 0.00000 -0.16442 -0.16283 -0.97786 D43 -0.78581 -0.00033 0.00000 -0.12289 -0.12309 -0.90889 D44 1.16220 -0.00033 0.00000 -0.12200 -0.12527 1.03693 D45 -2.87645 -0.00076 0.00000 -0.15959 -0.15869 -3.03514 D46 -2.89939 -0.00044 0.00000 -0.11405 -0.11393 -3.01332 D47 -0.95139 -0.00045 0.00000 -0.11316 -0.11611 -1.06750 D48 1.29316 -0.00088 0.00000 -0.15075 -0.14954 1.14362 D49 0.04623 -0.00017 0.00000 -0.07153 -0.07152 -0.02529 D50 2.21353 -0.00009 0.00000 -0.07631 -0.07693 2.13661 D51 -2.03807 -0.00001 0.00000 -0.07772 -0.07804 -2.11611 D52 -2.11599 -0.00038 0.00000 -0.07735 -0.07674 -2.19273 D53 0.05132 -0.00031 0.00000 -0.08214 -0.08215 -0.03083 D54 2.08290 -0.00022 0.00000 -0.08354 -0.08326 1.99964 D55 2.14087 -0.00027 0.00000 -0.07307 -0.07267 2.06821 D56 -1.97500 -0.00019 0.00000 -0.07786 -0.07807 -2.05308 D57 0.05658 -0.00011 0.00000 -0.07926 -0.07918 -0.02261 D58 3.00186 0.00202 0.00000 0.22349 0.21859 -3.06273 D59 -0.07200 0.00016 0.00000 0.12702 0.12859 0.05659 D60 1.32803 -0.00135 0.00000 -0.18729 -0.18688 1.14115 D61 -0.34990 -0.00099 0.00000 -0.16906 -0.17115 -0.52105 D62 -3.00489 -0.00185 0.00000 -0.21587 -0.21782 3.06048 D63 -1.89684 0.00050 0.00000 -0.07595 -0.07366 -1.97050 D64 2.70842 0.00086 0.00000 -0.05772 -0.05794 2.65048 D65 0.05343 0.00000 0.00000 -0.10452 -0.10461 -0.05117 D66 -3.08019 0.00032 0.00000 -0.11621 -0.11856 3.08443 D67 0.06344 -0.00023 0.00000 -0.10227 -0.10440 -0.04095 D68 -1.23050 0.00040 0.00000 0.11117 0.10853 -1.12197 D69 3.11370 -0.00031 0.00000 0.05672 0.05628 -3.11320 D70 0.43338 -0.00037 0.00000 0.14693 0.14813 0.58151 D71 1.90852 0.00109 0.00000 0.09358 0.09090 1.99942 D72 -0.03047 0.00039 0.00000 0.03914 0.03866 0.00819 D73 -2.71079 0.00032 0.00000 0.12934 0.13051 -2.58029 D74 0.00346 -0.00014 0.00000 0.00151 0.00127 0.00474 D75 2.98525 -0.00022 0.00000 -0.01726 -0.01824 2.96701 D76 -2.96788 -0.00007 0.00000 0.00273 0.00325 -2.96463 D77 0.01390 -0.00016 0.00000 -0.01604 -0.01626 -0.00235 D78 -0.09198 0.00027 0.00000 0.12546 0.12534 0.03336 D79 1.79454 0.00011 0.00000 0.10710 0.10665 1.90119 D80 -1.85594 0.00053 0.00000 0.04160 0.04439 -1.81155 D81 -1.90016 -0.00002 0.00000 0.05783 0.05724 -1.84292 D82 -0.01364 -0.00017 0.00000 0.03947 0.03855 0.02491 D83 2.61906 0.00024 0.00000 -0.02604 -0.02371 2.59535 D84 1.75903 -0.00063 0.00000 0.01901 0.01711 1.77614 D85 -2.63763 -0.00079 0.00000 0.00065 -0.00159 -2.63922 D86 -0.00492 -0.00037 0.00000 -0.06486 -0.06385 -0.06877 Item Value Threshold Converged? Maximum Force 0.005897 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.468594 0.001800 NO RMS Displacement 0.083280 0.001200 NO Predicted change in Energy=-5.512689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530593 -1.315235 0.142555 2 6 0 -1.414941 1.397888 0.098923 3 1 0 -1.208397 2.476757 0.006963 4 1 0 -1.401784 -2.404869 0.052245 5 6 0 -1.151150 0.805942 1.443961 6 1 0 -0.160188 1.157605 1.840711 7 1 0 -1.929184 1.217733 2.146246 8 6 0 -1.197041 -0.714417 1.464208 9 1 0 -0.220240 -1.124978 1.839555 10 1 0 -1.983593 -1.052165 2.196109 11 6 0 1.357132 -1.170721 0.008739 12 8 0 1.772654 -2.215310 0.485492 13 6 0 1.372266 1.102350 -0.055948 14 8 0 1.787828 2.187658 0.315925 15 8 0 2.000171 -0.047161 0.480387 16 6 0 -2.354799 -0.629448 -0.747401 17 1 0 -2.910388 -1.175296 -1.524301 18 6 0 -2.301639 0.763396 -0.771900 19 1 0 -2.811009 1.327276 -1.566601 20 6 0 0.294306 -0.752908 -0.949355 21 1 0 -0.013046 -1.421965 -1.755181 22 6 0 0.288392 0.661490 -0.973661 23 1 0 0.022588 1.249607 -1.853792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715938 0.000000 3 H 3.808071 1.102305 0.000000 4 H 1.100931 3.803066 4.885665 0.000000 5 C 2.517345 1.493022 2.204510 3.508418 0.000000 6 H 3.297981 2.160085 2.490289 4.175091 1.123870 7 H 3.254163 2.118592 2.584803 4.217373 1.126105 8 C 1.489632 2.524542 3.508174 2.212055 1.521186 9 H 2.152447 3.289675 4.160210 2.495725 2.179802 10 H 2.119316 3.274800 4.224521 2.600858 2.170540 11 C 2.894434 3.780248 4.459377 3.022686 3.501220 12 O 3.440811 4.833776 5.579529 3.209469 4.312222 13 C 3.782950 2.807107 2.924513 4.472991 2.950461 14 O 4.828274 3.305836 3.025954 5.597719 3.437906 15 O 3.766754 3.727824 4.109647 4.161177 3.403981 16 C 1.393428 2.389496 3.395853 2.167900 2.882912 17 H 2.168370 3.390058 4.310341 2.504642 3.978794 18 C 2.398218 1.395402 2.176560 3.395123 2.497093 19 H 3.397579 2.174388 2.523049 4.305285 3.477126 20 C 2.199712 2.940465 3.688279 2.570778 3.201143 21 H 2.432230 3.654393 4.442303 2.482233 4.061202 22 C 2.908967 2.143376 2.548960 3.648525 2.817454 23 H 3.602247 2.429315 2.546298 4.360849 3.528410 6 7 8 9 10 6 H 0.000000 7 H 1.796194 0.000000 8 C 2.172852 2.175870 0.000000 9 H 2.283373 2.915963 1.124094 0.000000 10 H 2.886900 2.271097 1.126240 1.800512 0.000000 11 C 3.328585 4.590590 2.974963 2.417040 3.994882 12 O 4.116922 5.314837 3.468379 2.644606 4.288182 13 C 2.439013 3.970208 3.494690 3.330165 4.579900 14 O 2.679692 4.255233 4.318569 4.162613 5.315558 15 O 2.822958 4.451390 3.411056 2.817669 4.452427 16 C 3.835127 3.459251 2.497766 3.390315 2.996788 17 H 4.932477 4.490241 3.475507 4.307546 3.836087 18 C 3.401022 2.976696 2.899007 3.836388 3.493779 19 H 4.320349 3.817702 3.994897 4.932294 4.528172 20 C 3.411904 4.290697 2.837408 2.860282 3.895166 21 H 4.427897 5.085344 3.502419 3.612930 4.430858 22 C 2.892757 3.867928 3.169043 3.371107 4.259809 23 H 3.700165 4.450925 4.044009 4.397548 5.071944 11 12 13 14 15 11 C 0.000000 12 O 1.221113 0.000000 13 C 2.274041 3.385311 0.000000 14 O 3.399790 4.406258 1.220194 0.000000 15 O 1.377802 2.180060 1.415378 2.250900 0.000000 16 C 3.826638 4.590300 4.167523 5.121338 4.562049 17 H 4.534530 5.201132 5.068024 6.063755 5.422643 18 C 4.211510 5.201306 3.758332 4.464933 4.553109 19 H 5.108335 6.145808 4.453364 5.043159 5.406171 20 C 1.490675 2.526443 2.324254 3.532488 2.334999 21 H 2.247650 2.973001 3.343449 4.534535 3.307703 22 C 2.337587 3.550794 1.487056 2.498104 2.355128 23 H 3.332869 4.532176 2.252900 2.950200 3.322775 16 17 18 19 20 16 C 0.000000 17 H 1.100092 0.000000 18 C 1.394074 2.166844 0.000000 19 H 2.169789 2.504902 1.099530 0.000000 20 C 2.659659 3.283145 3.011578 3.788290 0.000000 21 H 2.669740 2.916975 3.313655 3.927147 1.091540 22 C 2.950284 3.729502 2.599876 3.225079 1.414620 23 H 3.225975 3.819826 2.609392 2.849172 2.214024 21 22 23 21 H 0.000000 22 C 2.245535 0.000000 23 H 2.673629 1.091404 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 -1.377316 -1.388419 0.112526 2 6 0 -1.385867 1.327072 0.161014 3 1 0 -1.235866 2.416971 0.092485 4 1 0 -1.208699 -2.467106 -0.029078 5 6 0 -0.981706 0.703415 1.455935 6 1 0 0.023136 1.087966 1.780738 7 1 0 -1.714033 1.054188 2.236171 8 6 0 -0.958447 -0.817236 1.422985 9 1 0 0.064153 -1.193579 1.699106 10 1 0 -1.663580 -1.216139 2.205340 11 6 0 1.479049 -1.103275 -0.258443 12 8 0 1.979718 -2.142492 0.142149 13 6 0 1.388093 1.168863 -0.238948 14 8 0 1.785659 2.259487 0.137024 15 8 0 2.109903 0.032930 0.199160 16 6 0 -2.304365 -0.712827 -0.678548 17 1 0 -2.899911 -1.257910 -1.425817 18 6 0 -2.315119 0.681010 -0.655222 19 1 0 -2.915238 1.246570 -1.382522 20 6 0 0.320491 -0.704188 -1.107316 21 1 0 -0.025015 -1.359578 -1.908907 22 6 0 0.250003 0.708371 -1.078017 23 1 0 -0.116091 1.312499 -1.909983 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2277861 0.8752569 0.6740807 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5648548755 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.028093 -0.001590 -0.004982 Ang= -3.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480488692517E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003194422 0.001734822 -0.001101911 2 6 0.002067859 -0.001749235 0.002143380 3 1 0.000042465 -0.000077811 -0.000592389 4 1 -0.000375070 -0.000679222 0.001064003 5 6 -0.000189336 0.001253626 -0.000668126 6 1 0.000379609 0.000706320 -0.000774637 7 1 -0.000412941 -0.000782554 -0.000062564 8 6 -0.001535549 -0.000949717 -0.000900545 9 1 -0.000055960 -0.000080787 0.000193738 10 1 0.000022842 0.000104069 -0.000034394 11 6 -0.011777045 -0.014081733 -0.006862746 12 8 -0.002806854 -0.010836095 -0.003665564 13 6 -0.000578750 0.001891389 0.000166584 14 8 0.002040174 -0.003437529 0.000252444 15 8 0.014099773 0.034300759 0.012345603 16 6 -0.000924031 -0.003543256 -0.001091561 17 1 -0.000349671 -0.000008555 0.000162504 18 6 0.000204500 0.001367839 0.000622530 19 1 -0.000382358 0.000096778 0.000358252 20 6 -0.005728101 -0.002807631 0.002859759 21 1 -0.000247631 0.000870686 -0.000428391 22 6 0.004083574 -0.006457825 -0.004200778 23 1 -0.000771919 0.003165664 0.000214805 ------------------------------------------------------------------- Cartesian Forces: Max 0.034300759 RMS 0.005724511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032043244 RMS 0.003113617 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06564 -0.00700 0.00234 0.00395 0.00853 Eigenvalues --- 0.01165 0.01507 0.01733 0.01797 0.02228 Eigenvalues --- 0.02621 0.02994 0.03114 0.03229 0.03250 Eigenvalues --- 0.03764 0.03810 0.04178 0.04278 0.04559 Eigenvalues --- 0.04609 0.05181 0.05445 0.06959 0.07332 Eigenvalues --- 0.07641 0.07824 0.08607 0.09043 0.09465 Eigenvalues --- 0.10935 0.10991 0.11404 0.12015 0.13151 Eigenvalues --- 0.13237 0.13605 0.16267 0.18125 0.20764 Eigenvalues --- 0.29314 0.30139 0.31372 0.32116 0.32134 Eigenvalues --- 0.32690 0.32787 0.33482 0.36343 0.37272 Eigenvalues --- 0.38375 0.38772 0.39215 0.41143 0.41258 Eigenvalues --- 0.42900 0.47570 0.51654 0.67218 0.76048 Eigenvalues --- 0.93377 1.17424 1.32109 Eigenvectors required to have negative eigenvalues: R4 R8 D12 D84 D80 1 -0.48688 -0.47663 0.16729 0.16398 -0.16279 D13 D37 D30 D36 D61 1 0.16039 -0.15865 0.15724 -0.15575 -0.15192 RFO step: Lambda0=5.907861525D-05 Lambda=-8.41061482D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07978350 RMS(Int)= 0.00426491 Iteration 2 RMS(Cart)= 0.00519108 RMS(Int)= 0.00122030 Iteration 3 RMS(Cart)= 0.00002579 RMS(Int)= 0.00121999 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00121999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08046 0.00054 0.00000 0.00228 0.00228 2.08274 R2 2.81500 -0.00084 0.00000 -0.00565 -0.00598 2.80902 R3 2.63320 -0.00062 0.00000 -0.00638 -0.00627 2.62692 R4 4.15685 -0.00192 0.00000 0.00017 -0.00014 4.15671 R5 2.08305 -0.00002 0.00000 0.00011 0.00011 2.08316 R6 2.82140 -0.00168 0.00000 -0.00639 -0.00638 2.81502 R7 2.63693 0.00029 0.00000 0.00357 0.00351 2.64044 R8 4.05039 0.00006 0.00000 0.03991 0.04042 4.09081 R9 2.12381 0.00028 0.00000 0.00079 0.00079 2.12460 R10 2.12803 -0.00004 0.00000 -0.00050 -0.00050 2.12753 R11 2.87462 0.00087 0.00000 -0.00005 -0.00045 2.87417 R12 2.12423 0.00005 0.00000 0.00285 0.00285 2.12708 R13 2.12828 -0.00007 0.00000 -0.00152 -0.00152 2.12677 R14 2.30757 0.00688 0.00000 -0.01080 -0.01080 2.29677 R15 2.60367 0.03204 0.00000 0.13830 0.13783 2.74150 R16 2.81697 -0.00193 0.00000 -0.03427 -0.03439 2.78258 R17 2.30583 -0.00229 0.00000 -0.00313 -0.00313 2.30270 R18 2.67468 -0.00434 0.00000 -0.01795 -0.01738 2.65729 R19 2.81013 0.00489 0.00000 0.00492 0.00504 2.81517 R20 2.07887 0.00007 0.00000 -0.00071 -0.00071 2.07816 R21 2.63442 0.00130 0.00000 0.00979 0.00984 2.64426 R22 2.07781 -0.00003 0.00000 0.00006 0.00006 2.07787 R23 2.06271 -0.00015 0.00000 -0.00266 -0.00266 2.06005 R24 2.67324 0.00071 0.00000 -0.01060 -0.01032 2.66292 R25 2.06246 0.00172 0.00000 0.00816 0.00816 2.07062 A1 2.03284 -0.00013 0.00000 -0.00856 -0.00883 2.02401 A2 2.09893 -0.00046 0.00000 0.00121 0.00090 2.09983 A3 1.68628 0.00080 0.00000 -0.00455 -0.00357 1.68271 A4 2.09509 0.00046 0.00000 0.01847 0.01857 2.11366 A5 1.72293 -0.00097 0.00000 -0.00687 -0.00750 1.71543 A6 1.61868 0.00052 0.00000 -0.01921 -0.01962 1.59906 A7 2.01540 0.00058 0.00000 0.00118 0.00106 2.01646 A8 2.10835 -0.00032 0.00000 -0.00943 -0.01030 2.09805 A9 1.71693 -0.00057 0.00000 0.03592 0.03668 1.75361 A10 2.08772 -0.00041 0.00000 -0.00748 -0.00731 2.08041 A11 1.74588 -0.00012 0.00000 -0.02422 -0.02439 1.72149 A12 1.60727 0.00102 0.00000 0.02639 0.02582 1.63309 A13 1.92811 -0.00091 0.00000 -0.01036 -0.01013 1.91798 A14 1.87002 0.00045 0.00000 0.00765 0.00784 1.87785 A15 1.98550 0.00007 0.00000 -0.00031 -0.00099 1.98452 A16 1.84899 0.00031 0.00000 0.00072 0.00064 1.84964 A17 1.91201 0.00085 0.00000 0.00242 0.00234 1.91436 A18 1.91382 -0.00078 0.00000 0.00010 0.00054 1.91435 A19 1.98020 0.00005 0.00000 0.00345 0.00251 1.98270 A20 1.92146 0.00007 0.00000 -0.00721 -0.00696 1.91450 A21 1.87470 -0.00002 0.00000 0.00229 0.00249 1.87718 A22 1.92119 -0.00015 0.00000 -0.01060 -0.01064 1.91055 A23 1.90651 0.00008 0.00000 0.01111 0.01165 1.91816 A24 1.85495 -0.00003 0.00000 0.00145 0.00136 1.85632 A25 1.98791 0.01134 0.00000 0.07043 0.07238 2.06030 A26 2.39398 -0.01030 0.00000 -0.07818 -0.07620 2.31779 A27 1.90097 -0.00103 0.00000 0.00751 0.00351 1.90448 A28 2.04407 -0.00530 0.00000 -0.04341 -0.04205 2.00202 A29 2.34620 0.00188 0.00000 0.02717 0.02792 2.37412 A30 1.89276 0.00342 0.00000 0.01525 0.01169 1.90445 A31 1.90237 -0.00643 0.00000 -0.04771 -0.05191 1.85046 A32 2.10084 0.00065 0.00000 0.01079 0.01063 2.11147 A33 2.07190 -0.00109 0.00000 -0.00961 -0.01007 2.06183 A34 2.09739 0.00044 0.00000 0.00544 0.00517 2.10256 A35 2.05733 0.00067 0.00000 0.00825 0.00781 2.06514 A36 2.10859 -0.00039 0.00000 -0.00286 -0.00279 2.10580 A37 2.10298 -0.00027 0.00000 -0.00147 -0.00145 2.10153 A38 1.77298 -0.00129 0.00000 -0.05116 -0.05065 1.72233 A39 1.54696 -0.00040 0.00000 -0.00124 -0.00020 1.54676 A40 1.83450 0.00215 0.00000 0.01802 0.01620 1.85070 A41 2.09838 0.00011 0.00000 0.04442 0.04550 2.14388 A42 1.86948 0.00023 0.00000 -0.00619 -0.00784 1.86165 A43 2.21304 -0.00061 0.00000 -0.02236 -0.02167 2.19137 A44 1.74016 -0.00159 0.00000 0.04340 0.04587 1.78602 A45 1.91584 -0.00220 0.00000 -0.01455 -0.01825 1.89759 A46 1.59567 0.00106 0.00000 -0.08314 -0.08339 1.51228 A47 1.85747 0.00385 0.00000 0.02238 0.02059 1.87806 A48 2.11230 -0.00261 0.00000 0.01847 0.01895 2.13126 A49 2.15754 -0.00002 0.00000 -0.00312 -0.00412 2.15342 D1 2.95644 0.00006 0.00000 0.02617 0.02583 2.98227 D2 0.79468 0.00016 0.00000 0.04310 0.04322 0.83790 D3 -1.21791 0.00018 0.00000 0.04386 0.04386 -1.17405 D4 -0.53834 -0.00044 0.00000 0.05976 0.05973 -0.47861 D5 -2.70009 -0.00034 0.00000 0.07669 0.07712 -2.62297 D6 1.57050 -0.00032 0.00000 0.07745 0.07776 1.64826 D7 1.17756 -0.00030 0.00000 0.03735 0.03616 1.21371 D8 -0.98420 -0.00020 0.00000 0.05428 0.05355 -0.93065 D9 -2.99679 -0.00019 0.00000 0.05504 0.05419 -2.94260 D10 0.03761 -0.00025 0.00000 0.04816 0.04829 0.08590 D11 -2.93141 -0.00033 0.00000 0.00427 0.00485 -2.92655 D12 -2.73737 0.00020 0.00000 0.01508 0.01468 -2.72269 D13 0.57680 0.00011 0.00000 -0.02882 -0.02876 0.54804 D14 1.77063 0.00094 0.00000 0.03151 0.03253 1.80316 D15 -1.19838 0.00085 0.00000 -0.01238 -0.01091 -1.20929 D16 -1.22346 0.00081 0.00000 0.08162 0.08029 -1.14317 D17 0.88157 0.00071 0.00000 0.12209 0.12245 1.00401 D18 3.11371 0.00033 0.00000 0.10143 0.10249 -3.06699 D19 0.83866 0.00065 0.00000 0.07023 0.06880 0.90746 D20 2.94369 0.00056 0.00000 0.11070 0.11096 3.05465 D21 -1.10736 0.00018 0.00000 0.09004 0.09100 -1.01635 D22 2.94974 0.00109 0.00000 0.08412 0.08283 3.03258 D23 -1.22842 0.00100 0.00000 0.12459 0.12499 -1.10342 D24 1.00372 0.00061 0.00000 0.10393 0.10504 1.10876 D25 -0.79471 0.00010 0.00000 -0.01317 -0.01333 -0.80804 D26 1.21166 0.00025 0.00000 -0.01339 -0.01347 1.19819 D27 -2.95344 -0.00037 0.00000 -0.00808 -0.00788 -2.96132 D28 2.74122 0.00057 0.00000 0.03009 0.02994 2.77116 D29 -1.53559 0.00073 0.00000 0.02987 0.02979 -1.50580 D30 0.58250 0.00011 0.00000 0.03518 0.03539 0.61789 D31 1.02677 -0.00045 0.00000 0.01544 0.01595 1.04272 D32 3.03315 -0.00030 0.00000 0.01522 0.01580 3.04895 D33 -1.13195 -0.00091 0.00000 0.02054 0.02140 -1.11055 D34 2.96201 0.00002 0.00000 0.04217 0.04150 3.00351 D35 0.00033 -0.00010 0.00000 0.01786 0.01765 0.01799 D36 -0.59526 -0.00029 0.00000 -0.00098 -0.00119 -0.59645 D37 2.72625 -0.00040 0.00000 -0.02530 -0.02503 2.70122 D38 1.19863 0.00011 0.00000 -0.01477 -0.01560 1.18303 D39 -1.76304 0.00000 0.00000 -0.03909 -0.03945 -1.80249 D40 1.14838 -0.00180 0.00000 0.07012 0.07024 1.21862 D41 3.09421 0.00105 0.00000 0.10994 0.10782 -3.08116 D42 -0.97786 0.00086 0.00000 0.06335 0.06443 -0.91343 D43 -0.90889 -0.00222 0.00000 0.06519 0.06578 -0.84311 D44 1.03693 0.00063 0.00000 0.10502 0.10336 1.14029 D45 -3.03514 0.00044 0.00000 0.05843 0.05997 -2.97517 D46 -3.01332 -0.00201 0.00000 0.07044 0.07135 -2.94197 D47 -1.06750 0.00084 0.00000 0.11027 0.10893 -0.95857 D48 1.14362 0.00065 0.00000 0.06367 0.06554 1.20915 D49 -0.02529 -0.00018 0.00000 -0.06511 -0.06506 -0.09036 D50 2.13661 -0.00015 0.00000 -0.08019 -0.08043 2.05618 D51 -2.11611 -0.00024 0.00000 -0.07804 -0.07818 -2.19428 D52 -2.19273 0.00030 0.00000 -0.05316 -0.05288 -2.24560 D53 -0.03083 0.00033 0.00000 -0.06824 -0.06825 -0.09907 D54 1.99964 0.00025 0.00000 -0.06608 -0.06599 1.93365 D55 2.06821 -0.00011 0.00000 -0.05546 -0.05529 2.01291 D56 -2.05308 -0.00008 0.00000 -0.07054 -0.07066 -2.12374 D57 -0.02261 -0.00016 0.00000 -0.06838 -0.06841 -0.09102 D58 -3.06273 -0.00080 0.00000 0.16703 0.16777 -2.89497 D59 0.05659 -0.00073 0.00000 0.15735 0.15703 0.21362 D60 1.14115 -0.00033 0.00000 -0.09738 -0.09699 1.04416 D61 -0.52105 0.00089 0.00000 -0.07653 -0.07525 -0.59630 D62 3.06048 0.00159 0.00000 -0.10022 -0.10134 2.95914 D63 -1.97050 -0.00091 0.00000 -0.08781 -0.08723 -2.05773 D64 2.65048 0.00031 0.00000 -0.06697 -0.06549 2.58499 D65 -0.05117 0.00101 0.00000 -0.09066 -0.09158 -0.14275 D66 3.08443 0.00022 0.00000 -0.21484 -0.20862 2.87581 D67 -0.04095 0.00027 0.00000 -0.16284 -0.16002 -0.20098 D68 -1.12197 -0.00102 0.00000 0.17945 0.17997 -0.94200 D69 -3.11320 0.00078 0.00000 0.17084 0.17345 -2.93975 D70 0.58151 -0.00141 0.00000 0.11218 0.11386 0.69537 D71 1.99942 -0.00118 0.00000 0.11365 0.11534 2.11476 D72 0.00819 0.00062 0.00000 0.10503 0.10881 0.11700 D73 -2.58029 -0.00157 0.00000 0.04638 0.04922 -2.53106 D74 0.00474 0.00020 0.00000 -0.00032 -0.00031 0.00442 D75 2.96701 0.00030 0.00000 0.02377 0.02333 2.99034 D76 -2.96463 0.00009 0.00000 -0.04467 -0.04408 -3.00871 D77 -0.00235 0.00020 0.00000 -0.02059 -0.02045 -0.02280 D78 0.03336 -0.00019 0.00000 -0.11492 -0.11432 -0.08096 D79 1.90119 -0.00113 0.00000 -0.06101 -0.06004 1.84116 D80 -1.81155 0.00015 0.00000 0.00851 0.00984 -1.80170 D81 -1.84292 0.00027 0.00000 -0.06297 -0.06151 -1.90443 D82 0.02491 -0.00066 0.00000 -0.00906 -0.00722 0.01769 D83 2.59535 0.00062 0.00000 0.06046 0.06266 2.65801 D84 1.77614 0.00077 0.00000 -0.11105 -0.11067 1.66546 D85 -2.63922 -0.00016 0.00000 -0.05714 -0.05639 -2.69561 D86 -0.06877 0.00112 0.00000 0.01238 0.01349 -0.05528 Item Value Threshold Converged? Maximum Force 0.032043 0.000450 NO RMS Force 0.003114 0.000300 NO Maximum Displacement 0.440201 0.001800 NO RMS Displacement 0.079845 0.001200 NO Predicted change in Energy=-6.215552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.501250 -1.309470 0.166613 2 6 0 -1.438834 1.405395 0.058778 3 1 0 -1.293997 2.493151 -0.046147 4 1 0 -1.340750 -2.398210 0.106649 5 6 0 -1.176772 0.850701 1.416231 6 1 0 -0.210113 1.261507 1.817277 7 1 0 -1.983986 1.232912 2.101678 8 6 0 -1.144816 -0.669282 1.459945 9 1 0 -0.123738 -1.013814 1.785022 10 1 0 -1.868181 -1.045546 2.235689 11 6 0 1.315504 -1.216439 -0.037542 12 8 0 1.567773 -2.314822 0.417551 13 6 0 1.418287 1.062928 0.008460 14 8 0 1.782047 2.092719 0.548869 15 8 0 2.110742 -0.091063 0.416076 16 6 0 -2.335901 -0.672133 -0.744188 17 1 0 -2.910024 -1.247732 -1.484761 18 6 0 -2.307251 0.725768 -0.799301 19 1 0 -2.841282 1.262389 -1.596723 20 6 0 0.288249 -0.734069 -0.975760 21 1 0 -0.081639 -1.334413 -1.807121 22 6 0 0.337130 0.673778 -0.939666 23 1 0 0.046149 1.308971 -1.783747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717722 0.000000 3 H 3.814203 1.102361 0.000000 4 H 1.102139 3.805170 4.893970 0.000000 5 C 2.516580 1.489644 2.202256 3.506753 0.000000 6 H 3.316874 2.150065 2.482761 4.195011 1.124291 7 H 3.231287 2.121410 2.584074 4.192725 1.125841 8 C 1.486470 2.520714 3.505930 2.204312 1.520947 9 H 2.145740 3.249918 4.125711 2.492911 2.172857 10 H 2.117869 3.306113 4.249569 2.576954 2.178373 11 C 2.825675 3.803902 4.535485 2.910853 3.549361 12 O 3.239229 4.796709 5.614388 2.926281 4.307021 13 C 3.765234 2.878013 3.066758 4.427348 2.959931 14 O 4.743527 3.329666 3.158550 5.487792 3.324084 15 O 3.820109 3.868661 4.299309 4.163109 3.563001 16 C 1.390108 2.401168 3.404681 2.166470 2.886177 17 H 2.171518 3.403820 4.321499 2.513724 3.977856 18 C 2.392660 1.397261 2.171995 3.393245 2.490416 19 H 3.394038 2.174395 2.512598 4.307326 3.466695 20 C 2.199638 2.937753 3.712496 2.567998 3.221708 21 H 2.431366 3.581913 4.384185 2.525775 4.045248 22 C 2.921775 2.164764 2.601743 3.653378 2.805967 23 H 3.613113 2.368411 2.493497 4.386375 3.456213 6 7 8 9 10 6 H 0.000000 7 H 1.796755 0.000000 8 C 2.174696 2.175861 0.000000 9 H 2.277189 2.934037 1.125601 0.000000 10 H 2.871715 2.285331 1.125437 1.801995 0.000000 11 C 3.450809 4.632734 2.931727 2.331141 3.915691 12 O 4.232050 5.295064 3.339540 2.534524 4.089311 13 C 2.441913 3.998240 3.417142 3.137973 4.495228 14 O 2.503692 4.163351 4.126165 3.848459 5.100806 15 O 3.029716 4.621792 3.467370 2.778198 4.478153 16 C 3.849552 3.442673 2.505373 3.377472 3.039386 17 H 4.948662 4.457991 3.481646 4.302277 3.868858 18 C 3.395804 2.962663 2.898553 3.804287 3.541398 19 H 4.310273 3.796577 3.994066 4.899219 4.578304 20 C 3.468681 4.301476 2.826753 2.805336 3.880800 21 H 4.459996 5.048642 3.499495 3.606667 4.429388 22 C 2.871522 3.866521 3.123797 3.237946 4.231116 23 H 3.610443 4.384491 3.981636 4.261491 5.036295 11 12 13 14 15 11 C 0.000000 12 O 1.215399 0.000000 13 C 2.282147 3.405715 0.000000 14 O 3.392944 4.414700 1.218537 0.000000 15 O 1.450739 2.289088 1.406178 2.212369 0.000000 16 C 3.758774 4.391667 4.203671 5.125808 4.632115 17 H 4.466600 4.980777 5.128658 6.108174 5.491735 18 C 4.180526 5.073631 3.826982 4.517574 4.654354 19 H 5.084732 6.024409 4.556351 5.164125 5.514139 20 C 1.472477 2.465214 2.339845 3.542126 2.381627 21 H 2.257728 2.937844 3.360559 4.557329 3.360812 22 C 2.311702 3.505461 1.489726 2.513347 2.359813 23 H 3.322377 4.504768 2.270531 3.011428 3.325938 16 17 18 19 20 16 C 0.000000 17 H 1.099717 0.000000 18 C 1.399281 2.174372 0.000000 19 H 2.173615 2.513556 1.099560 0.000000 20 C 2.635076 3.279006 2.983099 3.763695 0.000000 21 H 2.578786 2.848015 3.195840 3.795164 1.090133 22 C 2.999131 3.812261 2.648614 3.298558 1.409158 23 H 3.267969 3.919832 2.616820 2.893856 2.210310 21 22 23 21 H 0.000000 22 C 2.227258 0.000000 23 H 2.646574 1.095725 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 -1.338423 -1.353244 0.244084 2 6 0 -1.415426 1.355698 0.039823 3 1 0 -1.333246 2.443979 -0.115391 4 1 0 -1.133290 -2.435411 0.204789 5 6 0 -0.994981 0.864948 1.381997 6 1 0 -0.014039 1.332580 1.670271 7 1 0 -1.747924 1.237234 2.131662 8 6 0 -0.887010 -0.649425 1.473092 9 1 0 0.176272 -0.936366 1.705629 10 1 0 -1.511832 -1.027243 2.329515 11 6 0 1.436954 -1.144901 -0.244092 12 8 0 1.784497 -2.213122 0.219925 13 6 0 1.435830 1.136881 -0.284856 14 8 0 1.801930 2.201378 0.181675 15 8 0 2.218877 0.030599 0.089731 16 6 0 -2.287941 -0.788077 -0.599362 17 1 0 -2.904346 -1.415946 -1.259061 18 6 0 -2.331017 0.606638 -0.703779 19 1 0 -2.965782 1.088715 -1.461213 20 6 0 0.300615 -0.743907 -1.090334 21 1 0 -0.120551 -1.390994 -1.859937 22 6 0 0.286162 0.665085 -1.106412 23 1 0 -0.116267 1.254429 -1.937878 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2269555 0.8833648 0.6772190 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7246235741 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999603 0.027129 -0.003013 0.006980 Ang= 3.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.447094724979E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-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 -0.000964943 -0.002208218 -0.002615168 2 6 -0.009327613 -0.003608335 0.000959424 3 1 0.002174570 -0.000772559 -0.001298126 4 1 -0.000653447 -0.000656645 0.000940409 5 6 0.001414675 0.000651788 0.001101269 6 1 0.000088903 0.000351820 0.000467063 7 1 -0.000634668 -0.000607691 -0.000412915 8 6 0.000141478 0.000680632 0.000247611 9 1 -0.001410891 -0.000502466 0.001988682 10 1 -0.000255261 0.000860204 0.000098657 11 6 0.016136558 0.013611864 0.002790115 12 8 0.010025540 -0.003041141 0.005045883 13 6 -0.000835063 -0.007099327 0.000849415 14 8 0.002011666 0.009517555 -0.002773334 15 8 -0.022461073 -0.027560896 -0.005011414 16 6 -0.001866955 0.000893264 0.003601603 17 1 0.001239712 0.000172504 -0.000628265 18 6 0.003153803 0.003404039 0.002707369 19 1 0.000478593 -0.000282789 -0.000245859 20 6 -0.002172655 0.014119369 0.000100213 21 1 0.001339306 -0.002219813 -0.000158691 22 6 -0.000584285 0.002089020 -0.009837885 23 1 0.002962051 0.002207819 0.002083946 ------------------------------------------------------------------- Cartesian Forces: Max 0.027560896 RMS 0.006073979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027641563 RMS 0.003188075 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06638 -0.00262 0.00254 0.00727 0.00871 Eigenvalues --- 0.01165 0.01508 0.01735 0.01863 0.02350 Eigenvalues --- 0.02619 0.02982 0.03108 0.03232 0.03282 Eigenvalues --- 0.03771 0.03817 0.04170 0.04261 0.04550 Eigenvalues --- 0.04567 0.05222 0.05472 0.06968 0.07335 Eigenvalues --- 0.07640 0.07794 0.08631 0.09094 0.09490 Eigenvalues --- 0.11064 0.11112 0.11515 0.12301 0.13108 Eigenvalues --- 0.13297 0.13567 0.16254 0.18108 0.22013 Eigenvalues --- 0.29305 0.30162 0.32093 0.32119 0.32156 Eigenvalues --- 0.32690 0.33223 0.33484 0.36337 0.37263 Eigenvalues --- 0.38630 0.38780 0.39221 0.41148 0.41273 Eigenvalues --- 0.43354 0.47623 0.52006 0.67235 0.76080 Eigenvalues --- 0.93592 1.17542 1.32119 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D80 D12 1 -0.48594 -0.47823 0.16979 -0.16621 0.16496 D13 D36 D37 D30 D4 1 0.16234 -0.15387 -0.15378 0.15146 -0.14965 RFO step: Lambda0=2.305081808D-04 Lambda=-8.22809031D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10018690 RMS(Int)= 0.00414226 Iteration 2 RMS(Cart)= 0.00531559 RMS(Int)= 0.00116509 Iteration 3 RMS(Cart)= 0.00001168 RMS(Int)= 0.00116506 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08274 0.00050 0.00000 0.00171 0.00171 2.08445 R2 2.80902 0.00188 0.00000 0.01036 0.01064 2.81966 R3 2.62692 -0.00073 0.00000 0.00365 0.00358 2.63050 R4 4.15671 0.00494 0.00000 -0.02017 -0.02047 4.13625 R5 2.08316 -0.00035 0.00000 -0.00130 -0.00130 2.08186 R6 2.81502 0.00099 0.00000 -0.00342 -0.00319 2.81183 R7 2.64044 -0.00535 0.00000 -0.00438 -0.00437 2.63607 R8 4.09081 0.00363 0.00000 0.00066 0.00064 4.09145 R9 2.12460 0.00037 0.00000 -0.00055 -0.00055 2.12405 R10 2.12753 0.00000 0.00000 0.00138 0.00138 2.12891 R11 2.87417 -0.00036 0.00000 0.00001 0.00060 2.87478 R12 2.12708 -0.00055 0.00000 -0.00144 -0.00144 2.12564 R13 2.12677 -0.00006 0.00000 -0.00013 -0.00013 2.12664 R14 2.29677 0.00672 0.00000 0.01606 0.01606 2.31283 R15 2.74150 -0.02764 0.00000 -0.09417 -0.09377 2.64772 R16 2.78258 0.01026 0.00000 0.06172 0.06097 2.84355 R17 2.30270 0.00741 0.00000 0.00658 0.00658 2.30928 R18 2.65729 0.00375 0.00000 0.00361 0.00473 2.66203 R19 2.81517 -0.00429 0.00000 0.00859 0.00875 2.82393 R20 2.07816 -0.00031 0.00000 -0.00031 -0.00031 2.07785 R21 2.64426 0.00031 0.00000 -0.00215 -0.00220 2.64206 R22 2.07787 -0.00019 0.00000 -0.00069 -0.00069 2.07718 R23 2.06005 0.00089 0.00000 0.00533 0.00533 2.06538 R24 2.66292 -0.00130 0.00000 0.00750 0.00604 2.66896 R25 2.07062 -0.00111 0.00000 -0.00601 -0.00601 2.06461 A1 2.02401 -0.00005 0.00000 -0.01429 -0.01463 2.00938 A2 2.09983 0.00106 0.00000 0.01687 0.01698 2.11680 A3 1.68271 0.00039 0.00000 0.03375 0.03572 1.71843 A4 2.11366 -0.00131 0.00000 -0.00979 -0.00966 2.10400 A5 1.71543 0.00222 0.00000 0.02229 0.02049 1.73592 A6 1.59906 -0.00156 0.00000 -0.03126 -0.03180 1.56726 A7 2.01646 -0.00041 0.00000 0.00700 0.00742 2.02388 A8 2.09805 0.00018 0.00000 -0.00307 -0.00305 2.09500 A9 1.75361 -0.00124 0.00000 -0.02999 -0.02840 1.72521 A10 2.08041 0.00041 0.00000 -0.00756 -0.00783 2.07258 A11 1.72149 0.00237 0.00000 0.00930 0.00789 1.72938 A12 1.63309 -0.00143 0.00000 0.02798 0.02746 1.66056 A13 1.91798 0.00067 0.00000 0.00793 0.00854 1.92652 A14 1.87785 -0.00072 0.00000 -0.00928 -0.00893 1.86892 A15 1.98452 0.00014 0.00000 -0.01106 -0.01286 1.97166 A16 1.84964 0.00017 0.00000 0.00940 0.00919 1.85882 A17 1.91436 -0.00049 0.00000 0.01067 0.01080 1.92516 A18 1.91435 0.00022 0.00000 -0.00670 -0.00595 1.90840 A19 1.98270 -0.00064 0.00000 0.00457 0.00340 1.98610 A20 1.91450 0.00073 0.00000 0.00015 0.00052 1.91502 A21 1.87718 0.00062 0.00000 0.00756 0.00790 1.88508 A22 1.91055 0.00008 0.00000 0.00516 0.00491 1.91546 A23 1.91816 -0.00018 0.00000 -0.00880 -0.00788 1.91028 A24 1.85632 -0.00060 0.00000 -0.00967 -0.00985 1.84647 A25 2.06030 -0.00887 0.00000 -0.04044 -0.03936 2.02094 A26 2.31779 0.01179 0.00000 0.05024 0.05142 2.36921 A27 1.90448 -0.00293 0.00000 -0.00969 -0.01197 1.89251 A28 2.00202 0.00667 0.00000 0.04821 0.04817 2.05019 A29 2.37412 -0.00396 0.00000 -0.04065 -0.04074 2.33337 A30 1.90445 -0.00267 0.00000 -0.00414 -0.00511 1.89934 A31 1.85046 0.00842 0.00000 0.04273 0.04176 1.89222 A32 2.11147 -0.00046 0.00000 -0.00469 -0.00441 2.10707 A33 2.06183 0.00070 0.00000 0.00317 0.00249 2.06432 A34 2.10256 -0.00031 0.00000 -0.00039 -0.00024 2.10232 A35 2.06514 0.00017 0.00000 -0.00369 -0.00415 2.06100 A36 2.10580 0.00005 0.00000 0.00626 0.00650 2.11230 A37 2.10153 -0.00022 0.00000 -0.00133 -0.00126 2.10027 A38 1.72233 0.00242 0.00000 -0.02040 -0.01769 1.70464 A39 1.54676 0.00013 0.00000 0.05877 0.06017 1.60693 A40 1.85070 -0.00057 0.00000 0.01666 0.01218 1.86288 A41 2.14388 -0.00202 0.00000 -0.02766 -0.02759 2.11629 A42 1.86165 0.00111 0.00000 0.00751 0.00587 1.86751 A43 2.19137 -0.00001 0.00000 -0.00809 -0.00846 2.18290 A44 1.78602 0.00151 0.00000 0.07096 0.07388 1.85990 A45 1.89759 0.00017 0.00000 -0.02780 -0.03207 1.86552 A46 1.51228 0.00013 0.00000 -0.00454 -0.00148 1.51080 A47 1.87806 -0.00330 0.00000 -0.01829 -0.01869 1.85938 A48 2.13126 -0.00003 0.00000 -0.04878 -0.04920 2.08205 A49 2.15342 0.00259 0.00000 0.04738 0.04813 2.20156 D1 2.98227 0.00037 0.00000 0.06906 0.06808 3.05035 D2 0.83790 0.00017 0.00000 0.05899 0.05885 0.89675 D3 -1.17405 0.00017 0.00000 0.06623 0.06592 -1.10813 D4 -0.47861 -0.00047 0.00000 0.04777 0.04770 -0.43091 D5 -2.62297 -0.00067 0.00000 0.03770 0.03846 -2.58451 D6 1.64826 -0.00067 0.00000 0.04493 0.04554 1.69380 D7 1.21371 -0.00123 0.00000 0.02240 0.02050 1.23422 D8 -0.93065 -0.00143 0.00000 0.01234 0.01127 -0.91938 D9 -2.94260 -0.00143 0.00000 0.01957 0.01834 -2.92426 D10 0.08590 -0.00089 0.00000 -0.02802 -0.02823 0.05767 D11 -2.92655 -0.00025 0.00000 -0.01120 -0.01054 -2.93710 D12 -2.72269 0.00021 0.00000 0.00008 -0.00050 -2.72319 D13 0.54804 0.00085 0.00000 0.01689 0.01719 0.56523 D14 1.80316 -0.00125 0.00000 -0.00539 -0.00388 1.79928 D15 -1.20929 -0.00061 0.00000 0.01142 0.01380 -1.19549 D16 -1.14317 0.00120 0.00000 0.14790 0.14679 -0.99639 D17 1.00401 -0.00065 0.00000 0.12819 0.12750 1.13152 D18 -3.06699 -0.00072 0.00000 0.14275 0.14377 -2.92321 D19 0.90746 0.00168 0.00000 0.14519 0.14498 1.05244 D20 3.05465 -0.00017 0.00000 0.12549 0.12570 -3.10284 D21 -1.01635 -0.00024 0.00000 0.14005 0.14197 -0.87438 D22 3.03258 0.00032 0.00000 0.13208 0.13134 -3.11927 D23 -1.10342 -0.00153 0.00000 0.11238 0.11206 -0.99137 D24 1.10876 -0.00160 0.00000 0.12693 0.12833 1.23709 D25 -0.80804 0.00079 0.00000 0.08179 0.08160 -0.72644 D26 1.19819 0.00095 0.00000 0.09195 0.09197 1.29016 D27 -2.96132 0.00081 0.00000 0.06974 0.07030 -2.89102 D28 2.77116 0.00035 0.00000 0.09090 0.09026 2.86142 D29 -1.50580 0.00051 0.00000 0.10106 0.10063 -1.40517 D30 0.61789 0.00037 0.00000 0.07885 0.07896 0.69684 D31 1.04272 0.00053 0.00000 0.05448 0.05544 1.09816 D32 3.04895 0.00068 0.00000 0.06464 0.06581 3.11476 D33 -1.11055 0.00055 0.00000 0.04243 0.04414 -1.06642 D34 3.00351 -0.00073 0.00000 -0.00930 -0.01018 2.99332 D35 0.01799 -0.00064 0.00000 -0.01811 -0.01815 -0.00016 D36 -0.59645 -0.00041 0.00000 -0.01637 -0.01663 -0.61307 D37 2.70122 -0.00032 0.00000 -0.02519 -0.02459 2.67663 D38 1.18303 0.00158 0.00000 0.00939 0.00700 1.19003 D39 -1.80249 0.00167 0.00000 0.00058 -0.00096 -1.80345 D40 1.21862 0.00139 0.00000 0.12814 0.12905 1.34768 D41 -3.08116 -0.00155 0.00000 0.12986 0.12860 -2.95255 D42 -0.91343 0.00129 0.00000 0.17434 0.17419 -0.73924 D43 -0.84311 0.00147 0.00000 0.12620 0.12670 -0.71641 D44 1.14029 -0.00147 0.00000 0.12792 0.12625 1.26654 D45 -2.97517 0.00137 0.00000 0.17240 0.17184 -2.80333 D46 -2.94197 0.00098 0.00000 0.12650 0.12717 -2.81481 D47 -0.95857 -0.00197 0.00000 0.12823 0.12672 -0.83185 D48 1.20915 0.00087 0.00000 0.17271 0.17231 1.38146 D49 -0.09036 0.00068 0.00000 -0.08570 -0.08570 -0.17605 D50 2.05618 0.00124 0.00000 -0.07840 -0.07887 1.97730 D51 -2.19428 0.00045 0.00000 -0.09217 -0.09244 -2.28673 D52 -2.24560 0.00007 0.00000 -0.09626 -0.09577 -2.34138 D53 -0.09907 0.00063 0.00000 -0.08897 -0.08895 -0.18802 D54 1.93365 -0.00016 0.00000 -0.10273 -0.10252 1.83113 D55 2.01291 0.00002 0.00000 -0.10988 -0.10965 1.90326 D56 -2.12374 0.00058 0.00000 -0.10259 -0.10283 -2.22657 D57 -0.09102 -0.00021 0.00000 -0.11635 -0.11640 -0.20741 D58 -2.89497 -0.00268 0.00000 -0.09503 -0.09286 -2.98783 D59 0.21362 -0.00275 0.00000 -0.09099 -0.08923 0.12440 D60 1.04416 0.00121 0.00000 0.09588 0.09888 1.14304 D61 -0.59630 -0.00014 0.00000 0.04387 0.04386 -0.55244 D62 2.95914 0.00180 0.00000 0.10827 0.10693 3.06607 D63 -2.05773 0.00192 0.00000 0.09373 0.09708 -1.96065 D64 2.58499 0.00057 0.00000 0.04172 0.04206 2.62705 D65 -0.14275 0.00251 0.00000 0.10611 0.10513 -0.03762 D66 2.87581 0.00140 0.00000 0.07989 0.08152 2.95733 D67 -0.20098 0.00113 0.00000 0.03926 0.03888 -0.16209 D68 -0.94200 -0.00277 0.00000 -0.04689 -0.04831 -0.99031 D69 -2.93975 -0.00237 0.00000 -0.04060 -0.03770 -2.97746 D70 0.69537 -0.00165 0.00000 -0.01944 -0.01960 0.67577 D71 2.11476 -0.00180 0.00000 0.01181 0.00932 2.12407 D72 0.11700 -0.00140 0.00000 0.01811 0.01992 0.13693 D73 -2.53106 -0.00068 0.00000 0.03926 0.03803 -2.49303 D74 0.00442 -0.00039 0.00000 -0.03582 -0.03592 -0.03149 D75 2.99034 -0.00046 0.00000 -0.02633 -0.02729 2.96305 D76 -3.00871 0.00026 0.00000 -0.01877 -0.01796 -3.02667 D77 -0.02280 0.00019 0.00000 -0.00928 -0.00933 -0.03213 D78 -0.08096 0.00105 0.00000 -0.15085 -0.15033 -0.23128 D79 1.84116 0.00130 0.00000 -0.09064 -0.08913 1.75202 D80 -1.80170 -0.00038 0.00000 -0.14607 -0.14498 -1.94668 D81 -1.90443 -0.00183 0.00000 -0.13743 -0.13759 -2.04202 D82 0.01769 -0.00159 0.00000 -0.07722 -0.07640 -0.05871 D83 2.65801 -0.00326 0.00000 -0.13265 -0.13224 2.52577 D84 1.66546 0.00077 0.00000 -0.06498 -0.06583 1.59963 D85 -2.69561 0.00102 0.00000 -0.00477 -0.00464 -2.70025 D86 -0.05528 -0.00066 0.00000 -0.06020 -0.06049 -0.11577 Item Value Threshold Converged? Maximum Force 0.027642 0.000450 NO RMS Force 0.003188 0.000300 NO Maximum Displacement 0.475808 0.001800 NO RMS Displacement 0.100630 0.001200 NO Predicted change in Energy=-5.658068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.465590 -1.298187 0.215386 2 6 0 -1.476119 1.409528 0.022758 3 1 0 -1.338642 2.491599 -0.131874 4 1 0 -1.288142 -2.386862 0.217266 5 6 0 -1.253122 0.916119 1.408697 6 1 0 -0.351795 1.412738 1.860746 7 1 0 -2.139691 1.242045 2.022645 8 6 0 -1.116076 -0.597026 1.485260 9 1 0 -0.068833 -0.868704 1.793052 10 1 0 -1.786636 -0.993422 2.297463 11 6 0 1.326387 -1.299638 -0.157436 12 8 0 1.657842 -2.432599 0.165764 13 6 0 1.449515 0.961762 0.098503 14 8 0 1.853482 1.963012 0.670901 15 8 0 2.079587 -0.260419 0.404560 16 6 0 -2.327264 -0.707849 -0.704769 17 1 0 -2.893870 -1.322930 -1.418667 18 6 0 -2.320064 0.685529 -0.819543 19 1 0 -2.856644 1.177532 -1.643096 20 6 0 0.244343 -0.695369 -1.010834 21 1 0 -0.147426 -1.220377 -1.885724 22 6 0 0.357559 0.707192 -0.889388 23 1 0 0.168542 1.439555 -1.677790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714578 0.000000 3 H 3.807779 1.101675 0.000000 4 H 1.103044 3.806015 4.891199 0.000000 5 C 2.524338 1.487954 2.205177 3.511470 0.000000 6 H 3.361080 2.154604 2.471506 4.244377 1.123997 7 H 3.189572 2.113747 2.616298 4.141678 1.126572 8 C 1.492102 2.508945 3.493460 2.200211 1.521266 9 H 2.150446 3.210100 4.075462 2.504919 2.176204 10 H 2.128614 3.323382 4.271737 2.552919 2.172760 11 C 2.816760 3.902062 4.634275 2.856259 3.743823 12 O 3.323429 4.960252 5.771935 2.946788 4.607874 13 C 3.690376 2.960670 3.188619 4.326911 3.003820 14 O 4.675378 3.436958 3.333693 5.384886 3.360256 15 O 3.698788 3.946840 4.421047 3.987284 3.674164 16 C 1.392000 2.395209 3.397359 2.179222 2.873637 17 H 2.170420 3.399124 4.315692 2.527171 3.962244 18 C 2.395063 1.394950 2.167479 3.402855 2.481247 19 H 3.393843 2.175946 2.512946 4.315792 3.457320 20 C 2.188807 2.908417 3.665402 2.591889 3.270080 21 H 2.481587 3.510574 4.274781 2.661669 4.079263 22 C 2.926763 2.165101 2.575856 3.675076 2.814096 23 H 3.708063 2.365940 2.401719 4.511610 3.438242 6 7 8 9 10 6 H 0.000000 7 H 1.803308 0.000000 8 C 2.182720 2.172268 0.000000 9 H 2.299919 2.965877 1.124839 0.000000 10 H 2.835330 2.279799 1.125368 1.794668 0.000000 11 C 3.774432 4.819398 3.026176 2.436544 3.976331 12 O 4.658135 5.601095 3.578410 2.841696 4.298814 13 C 2.559999 4.082068 3.306838 2.920186 4.373882 14 O 2.565498 4.276966 4.004404 3.601824 4.963534 15 O 3.291132 4.762132 3.390204 2.629378 4.366699 16 C 3.870560 3.357984 2.505092 3.371275 3.063858 17 H 4.969967 4.357810 3.481419 4.301429 3.891550 18 C 3.403948 2.901770 2.899422 3.782768 3.580383 19 H 4.313526 3.735752 3.995654 4.875048 4.624496 20 C 3.611851 4.317311 2.844450 2.826641 3.893397 21 H 4.583786 5.030704 3.562356 3.696382 4.498618 22 C 2.926468 3.873275 3.084079 3.140182 4.200676 23 H 3.576689 4.365794 3.975272 4.175063 5.054179 11 12 13 14 15 11 C 0.000000 12 O 1.223896 0.000000 13 C 2.279166 3.401414 0.000000 14 O 3.407177 4.428864 1.222019 0.000000 15 O 1.401116 2.225592 1.408684 2.250713 0.000000 16 C 3.741517 4.428730 4.206769 5.148262 4.566305 17 H 4.404749 4.945691 5.136790 6.140119 5.402625 18 C 4.204268 5.149493 3.889581 4.612144 4.663708 19 H 5.083434 6.056865 4.650025 5.306303 5.534165 20 C 1.504742 2.529888 2.330054 3.533348 2.358101 21 H 2.272748 2.989494 3.353969 4.546859 3.335642 22 C 2.345581 3.558423 1.494358 2.499875 2.361346 23 H 3.339948 4.539855 2.241516 2.937580 3.298210 16 17 18 19 20 16 C 0.000000 17 H 1.099553 0.000000 18 C 1.398116 2.173041 0.000000 19 H 2.171489 2.510790 1.099194 0.000000 20 C 2.589786 3.226227 2.918844 3.677449 0.000000 21 H 2.531607 2.787761 3.080516 3.626114 1.092954 22 C 3.040509 3.869537 2.678621 3.334726 1.412354 23 H 3.433243 4.132412 2.738303 3.036710 2.237962 21 22 23 21 H 0.000000 22 C 2.227828 0.000000 23 H 2.686692 1.092547 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 -1.177082 -1.398343 0.401292 2 6 0 -1.595843 1.229664 -0.134578 3 1 0 -1.628949 2.288140 -0.438256 4 1 0 -0.843211 -2.442172 0.526417 5 6 0 -1.204608 0.969015 1.277160 6 1 0 -0.355224 1.640717 1.578378 7 1 0 -2.082918 1.254936 1.922129 8 6 0 -0.843399 -0.486249 1.534037 9 1 0 0.251586 -0.568718 1.777900 10 1 0 -1.389106 -0.852169 2.447689 11 6 0 1.551341 -1.075564 -0.219721 12 8 0 2.066649 -2.097262 0.214461 13 6 0 1.361639 1.195189 -0.267559 14 8 0 1.655351 2.311711 0.132994 15 8 0 2.183374 0.123812 0.134054 16 6 0 -2.179269 -1.063688 -0.504959 17 1 0 -2.699872 -1.843027 -1.079953 18 6 0 -2.383432 0.288190 -0.797313 19 1 0 -3.043590 0.583660 -1.625031 20 6 0 0.334461 -0.747624 -1.041857 21 1 0 -0.038285 -1.437502 -1.803221 22 6 0 0.250493 0.660501 -1.111697 23 1 0 -0.099221 1.243503 -1.966955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279474 0.8655127 0.6657508 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 469.4354725095 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998505 0.034361 0.005415 -0.042161 Ang= 6.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469357398177E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002907917 0.001372429 0.001123870 2 6 -0.002851167 0.000934932 0.000671744 3 1 0.001438552 0.000069320 -0.000426304 4 1 -0.000698819 0.000466545 -0.001128963 5 6 0.001128725 -0.000795381 0.000767307 6 1 0.000236426 -0.000638573 -0.000530287 7 1 0.000286591 -0.000159056 0.000339607 8 6 0.000871294 -0.000935754 -0.000221533 9 1 0.000272230 -0.000170939 -0.000158788 10 1 -0.000891327 0.000277463 -0.000648694 11 6 -0.009980330 -0.003449327 -0.006132660 12 8 -0.002861256 0.006770724 -0.005253900 13 6 -0.005048368 0.004753859 -0.002638363 14 8 0.002427585 -0.005995431 -0.002312237 15 8 0.002618226 0.006546591 0.009142567 16 6 -0.002474013 0.000765553 0.001132615 17 1 0.000735224 0.000025384 -0.000734092 18 6 0.000127568 -0.000543287 0.000121992 19 1 0.000469328 0.000023439 -0.000172574 20 6 0.010249235 -0.002709220 0.005273964 21 1 0.000933725 -0.001419418 0.001919443 22 6 0.000912131 -0.005224397 0.000321760 23 1 -0.000809473 0.000034545 -0.000456475 ------------------------------------------------------------------- Cartesian Forces: Max 0.010249235 RMS 0.003147699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013153778 RMS 0.001734139 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06635 -0.00029 0.00333 0.00586 0.00890 Eigenvalues --- 0.01165 0.01510 0.01737 0.01849 0.02337 Eigenvalues --- 0.02612 0.02994 0.03131 0.03231 0.03285 Eigenvalues --- 0.03811 0.03848 0.04172 0.04277 0.04554 Eigenvalues --- 0.04618 0.05173 0.05461 0.06957 0.07337 Eigenvalues --- 0.07643 0.07911 0.08618 0.09082 0.09458 Eigenvalues --- 0.11008 0.11034 0.11508 0.12374 0.13132 Eigenvalues --- 0.13323 0.13624 0.16265 0.18048 0.22144 Eigenvalues --- 0.29260 0.30189 0.32114 0.32128 0.32324 Eigenvalues --- 0.32682 0.33369 0.33482 0.36301 0.37232 Eigenvalues --- 0.38655 0.38786 0.39224 0.41146 0.41258 Eigenvalues --- 0.43428 0.47684 0.51898 0.67183 0.76021 Eigenvalues --- 0.93402 1.17603 1.32194 Eigenvectors required to have negative eigenvalues: R4 R8 D80 D12 D84 1 -0.48805 -0.47636 -0.17647 0.16496 0.16397 D13 D36 D37 D30 D83 1 0.16273 -0.15335 -0.15332 0.15228 -0.14986 RFO step: Lambda0=4.942720273D-06 Lambda=-4.92461649D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09008885 RMS(Int)= 0.01998434 Iteration 2 RMS(Cart)= 0.01866773 RMS(Int)= 0.00178986 Iteration 3 RMS(Cart)= 0.00077966 RMS(Int)= 0.00163187 Iteration 4 RMS(Cart)= 0.00000134 RMS(Int)= 0.00163187 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00163187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08445 -0.00057 0.00000 -0.00090 -0.00090 2.08355 R2 2.81966 -0.00136 0.00000 -0.00726 -0.00752 2.81214 R3 2.63050 0.00079 0.00000 0.00559 0.00676 2.63726 R4 4.13625 -0.00095 0.00000 -0.01313 -0.01330 4.12295 R5 2.08186 0.00031 0.00000 -0.00127 -0.00127 2.08059 R6 2.81183 0.00103 0.00000 0.00673 0.00649 2.81831 R7 2.63607 -0.00025 0.00000 0.00025 0.00074 2.63682 R8 4.09145 -0.00051 0.00000 -0.01168 -0.01234 4.07910 R9 2.12405 -0.00031 0.00000 -0.00381 -0.00381 2.12023 R10 2.12891 -0.00009 0.00000 0.00039 0.00039 2.12930 R11 2.87478 -0.00053 0.00000 0.00177 0.00127 2.87604 R12 2.12564 0.00025 0.00000 0.00229 0.00229 2.12793 R13 2.12664 -0.00003 0.00000 -0.00032 -0.00032 2.12632 R14 2.31283 -0.00843 0.00000 -0.01663 -0.01663 2.29620 R15 2.64772 0.00622 0.00000 0.04104 0.04077 2.68849 R16 2.84355 -0.01315 0.00000 -0.08488 -0.08419 2.75936 R17 2.30928 -0.00519 0.00000 -0.00672 -0.00672 2.30256 R18 2.66203 -0.00211 0.00000 0.02122 0.02047 2.68249 R19 2.82393 -0.00266 0.00000 -0.04291 -0.04316 2.78077 R20 2.07785 0.00008 0.00000 0.00104 0.00104 2.07890 R21 2.64206 -0.00058 0.00000 -0.00135 0.00044 2.64250 R22 2.07718 -0.00009 0.00000 -0.00017 -0.00017 2.07701 R23 2.06538 -0.00119 0.00000 -0.00081 -0.00081 2.06458 R24 2.66896 -0.00342 0.00000 -0.00737 -0.00785 2.66111 R25 2.06461 0.00049 0.00000 0.00083 0.00083 2.06544 A1 2.00938 0.00008 0.00000 0.01178 0.01196 2.02134 A2 2.11680 -0.00042 0.00000 -0.02214 -0.02146 2.09534 A3 1.71843 -0.00008 0.00000 -0.00658 -0.00602 1.71241 A4 2.10400 0.00034 0.00000 0.00818 0.00739 2.11138 A5 1.73592 -0.00099 0.00000 -0.00060 -0.00102 1.73490 A6 1.56726 0.00101 0.00000 0.01194 0.01157 1.57883 A7 2.02388 0.00041 0.00000 0.01776 0.01781 2.04169 A8 2.09500 -0.00017 0.00000 0.00737 0.00830 2.10330 A9 1.72521 -0.00009 0.00000 -0.02920 -0.02841 1.69679 A10 2.07258 0.00021 0.00000 -0.01669 -0.01765 2.05493 A11 1.72938 -0.00137 0.00000 -0.00001 0.00006 1.72944 A12 1.66056 0.00040 0.00000 0.00977 0.00879 1.66935 A13 1.92652 0.00035 0.00000 0.01904 0.02016 1.94668 A14 1.86892 0.00017 0.00000 -0.00719 -0.00679 1.86213 A15 1.97166 -0.00035 0.00000 -0.01200 -0.01461 1.95705 A16 1.85882 0.00008 0.00000 0.00327 0.00290 1.86172 A17 1.92516 -0.00021 0.00000 -0.00185 -0.00139 1.92377 A18 1.90840 -0.00001 0.00000 -0.00073 0.00027 1.90868 A19 1.98610 0.00029 0.00000 -0.00750 -0.00958 1.97652 A20 1.91502 -0.00047 0.00000 -0.00364 -0.00324 1.91177 A21 1.88508 -0.00009 0.00000 0.00667 0.00754 1.89262 A22 1.91546 0.00016 0.00000 0.00257 0.00301 1.91847 A23 1.91028 -0.00028 0.00000 -0.00052 0.00028 1.91056 A24 1.84647 0.00040 0.00000 0.00326 0.00294 1.84941 A25 2.02094 0.00173 0.00000 -0.02036 -0.01875 2.00219 A26 2.36921 -0.00402 0.00000 -0.00648 -0.00509 2.36412 A27 1.89251 0.00229 0.00000 0.02976 0.02280 1.91531 A28 2.05019 -0.00459 0.00000 -0.06375 -0.06048 1.98971 A29 2.33337 0.00433 0.00000 0.04255 0.04597 2.37934 A30 1.89934 0.00026 0.00000 0.02126 0.01454 1.91388 A31 1.89222 -0.00412 0.00000 -0.03147 -0.04114 1.85109 A32 2.10707 0.00016 0.00000 -0.00442 -0.00442 2.10265 A33 2.06432 -0.00030 0.00000 -0.00057 -0.00138 2.06294 A34 2.10232 0.00005 0.00000 -0.00067 -0.00072 2.10161 A35 2.06100 0.00004 0.00000 -0.00861 -0.00986 2.05114 A36 2.11230 -0.00018 0.00000 0.00198 0.00252 2.11482 A37 2.10027 0.00008 0.00000 0.00454 0.00512 2.10539 A38 1.70464 -0.00153 0.00000 -0.07290 -0.07074 1.63390 A39 1.60693 0.00054 0.00000 0.06383 0.06413 1.67107 A40 1.86288 -0.00002 0.00000 -0.05374 -0.05557 1.80731 A41 2.11629 -0.00066 0.00000 -0.01478 -0.01298 2.10331 A42 1.86751 0.00120 0.00000 0.00923 0.00395 1.87146 A43 2.18290 -0.00015 0.00000 0.03001 0.03143 2.21434 A44 1.85990 -0.00181 0.00000 -0.05245 -0.05074 1.80916 A45 1.86552 0.00086 0.00000 0.03776 0.03709 1.90261 A46 1.51080 0.00056 0.00000 0.01699 0.01829 1.52910 A47 1.85938 0.00065 0.00000 0.00687 0.00584 1.86522 A48 2.08205 0.00001 0.00000 0.01037 0.01137 2.09342 A49 2.20156 -0.00059 0.00000 -0.02196 -0.02271 2.17885 D1 3.05035 -0.00011 0.00000 0.09314 0.09277 -3.14007 D2 0.89675 -0.00016 0.00000 0.09796 0.09812 0.99487 D3 -1.10813 -0.00033 0.00000 0.09236 0.09222 -1.01591 D4 -0.43091 -0.00020 0.00000 0.08198 0.08196 -0.34895 D5 -2.58451 -0.00025 0.00000 0.08679 0.08731 -2.49719 D6 1.69380 -0.00042 0.00000 0.08120 0.08141 1.77521 D7 1.23422 0.00048 0.00000 0.09755 0.09674 1.33096 D8 -0.91938 0.00043 0.00000 0.10237 0.10209 -0.81729 D9 -2.92426 0.00025 0.00000 0.09678 0.09619 -2.82807 D10 0.05767 -0.00055 0.00000 -0.03848 -0.03840 0.01927 D11 -2.93710 0.00018 0.00000 0.00521 0.00517 -2.93192 D12 -2.72319 -0.00057 0.00000 -0.03372 -0.03398 -2.75717 D13 0.56523 0.00016 0.00000 0.00997 0.00959 0.57482 D14 1.79928 -0.00006 0.00000 -0.04109 -0.04069 1.75859 D15 -1.19549 0.00067 0.00000 0.00260 0.00288 -1.19261 D16 -0.99639 -0.00028 0.00000 0.01295 0.01321 -0.98317 D17 1.13152 -0.00106 0.00000 0.00027 0.00020 1.13172 D18 -2.92321 -0.00101 0.00000 0.04379 0.04301 -2.88020 D19 1.05244 -0.00047 0.00000 0.02337 0.02386 1.07630 D20 -3.10284 -0.00124 0.00000 0.01068 0.01085 -3.09199 D21 -0.87438 -0.00119 0.00000 0.05421 0.05366 -0.82072 D22 -3.11927 -0.00003 0.00000 0.03394 0.03355 -3.08572 D23 -0.99137 -0.00080 0.00000 0.02125 0.02053 -0.97084 D24 1.23709 -0.00075 0.00000 0.06478 0.06334 1.30043 D25 -0.72644 0.00030 0.00000 0.13531 0.13526 -0.59118 D26 1.29016 0.00067 0.00000 0.14504 0.14536 1.43552 D27 -2.89102 0.00056 0.00000 0.13204 0.13261 -2.75841 D28 2.86142 -0.00071 0.00000 0.11385 0.11317 2.97459 D29 -1.40517 -0.00034 0.00000 0.12359 0.12327 -1.28189 D30 0.69684 -0.00045 0.00000 0.11058 0.11052 0.80737 D31 1.09816 -0.00043 0.00000 0.10691 0.10763 1.20579 D32 3.11476 -0.00005 0.00000 0.11664 0.11773 -3.05070 D33 -1.06642 -0.00017 0.00000 0.10364 0.10498 -0.96144 D34 2.99332 -0.00078 0.00000 -0.04374 -0.04360 2.94972 D35 -0.00016 -0.00027 0.00000 -0.02811 -0.02797 -0.02813 D36 -0.61307 0.00042 0.00000 -0.01905 -0.01856 -0.63164 D37 2.67663 0.00093 0.00000 -0.00342 -0.00293 2.67370 D38 1.19003 -0.00089 0.00000 -0.01705 -0.01740 1.17263 D39 -1.80345 -0.00037 0.00000 -0.00143 -0.00177 -1.80522 D40 1.34768 -0.00042 0.00000 0.07235 0.07380 1.42148 D41 -2.95255 -0.00012 0.00000 0.07325 0.07270 -2.87985 D42 -0.73924 -0.00043 0.00000 0.06148 0.06172 -0.67753 D43 -0.71641 -0.00047 0.00000 0.06151 0.06257 -0.65384 D44 1.26654 -0.00017 0.00000 0.06242 0.06147 1.32801 D45 -2.80333 -0.00048 0.00000 0.05064 0.05049 -2.75284 D46 -2.81481 -0.00052 0.00000 0.07641 0.07869 -2.73612 D47 -0.83185 -0.00022 0.00000 0.07731 0.07758 -0.75427 D48 1.38146 -0.00052 0.00000 0.06554 0.06660 1.44806 D49 -0.17605 0.00039 0.00000 -0.13101 -0.13048 -0.30653 D50 1.97730 0.00010 0.00000 -0.13922 -0.13929 1.83801 D51 -2.28673 0.00051 0.00000 -0.13413 -0.13388 -2.42060 D52 -2.34138 0.00035 0.00000 -0.14576 -0.14507 -2.48645 D53 -0.18802 0.00006 0.00000 -0.15396 -0.15389 -0.34191 D54 1.83113 0.00046 0.00000 -0.14888 -0.14847 1.68266 D55 1.90326 0.00037 0.00000 -0.14822 -0.14795 1.75531 D56 -2.22657 0.00008 0.00000 -0.15643 -0.15676 -2.38333 D57 -0.20741 0.00049 0.00000 -0.15134 -0.15135 -0.35876 D58 -2.98783 -0.00125 0.00000 -0.31456 -0.31179 2.98357 D59 0.12440 -0.00149 0.00000 -0.23345 -0.23174 -0.10734 D60 1.14304 0.00075 0.00000 0.34486 0.34674 1.48978 D61 -0.55244 0.00121 0.00000 0.31793 0.31715 -0.23529 D62 3.06607 0.00046 0.00000 0.26202 0.26313 -2.95399 D63 -1.96065 0.00088 0.00000 0.24031 0.24319 -1.71746 D64 2.62705 0.00134 0.00000 0.21337 0.21360 2.84066 D65 -0.03762 0.00059 0.00000 0.15746 0.15958 0.12196 D66 2.95733 0.00205 0.00000 0.22308 0.21806 -3.10780 D67 -0.16209 0.00202 0.00000 0.21988 0.21619 0.05409 D68 -0.99031 -0.00045 0.00000 -0.09345 -0.09570 -1.08601 D69 -2.97746 -0.00090 0.00000 -0.11565 -0.11720 -3.09466 D70 0.67577 -0.00084 0.00000 -0.10047 -0.10040 0.57537 D71 2.12407 -0.00060 0.00000 -0.09153 -0.09535 2.02872 D72 0.13693 -0.00104 0.00000 -0.11373 -0.11685 0.02008 D73 -2.49303 -0.00099 0.00000 -0.09855 -0.10005 -2.59308 D74 -0.03149 -0.00010 0.00000 -0.03803 -0.03789 -0.06938 D75 2.96305 -0.00063 0.00000 -0.05376 -0.05365 2.90940 D76 -3.02667 0.00061 0.00000 0.00586 0.00598 -3.02069 D77 -0.03213 0.00008 0.00000 -0.00987 -0.00978 -0.04191 D78 -0.23128 0.00046 0.00000 -0.08484 -0.08396 -0.31525 D79 1.75202 -0.00091 0.00000 -0.12424 -0.12237 1.62966 D80 -1.94668 -0.00070 0.00000 -0.12747 -0.12655 -2.07323 D81 -2.04202 0.00171 0.00000 0.01370 0.01284 -2.02918 D82 -0.05871 0.00034 0.00000 -0.02571 -0.02556 -0.08427 D83 2.52577 0.00055 0.00000 -0.02894 -0.02974 2.49602 D84 1.59963 0.00108 0.00000 -0.02901 -0.02941 1.57022 D85 -2.70025 -0.00029 0.00000 -0.06842 -0.06782 -2.76806 D86 -0.11577 -0.00008 0.00000 -0.07165 -0.07200 -0.18777 Item Value Threshold Converged? Maximum Force 0.013154 0.000450 NO RMS Force 0.001734 0.000300 NO Maximum Displacement 0.473447 0.001800 NO RMS Displacement 0.096550 0.001200 NO Predicted change in Energy=-4.145228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419826 -1.264005 0.241021 2 6 0 -1.477053 1.428121 -0.004527 3 1 0 -1.301836 2.496256 -0.206000 4 1 0 -1.250939 -2.353516 0.251039 5 6 0 -1.279098 0.962862 1.398534 6 1 0 -0.452673 1.526500 1.906640 7 1 0 -2.227073 1.206054 1.956949 8 6 0 -1.018794 -0.534716 1.474641 9 1 0 0.070676 -0.724458 1.686891 10 1 0 -1.583963 -0.969810 2.344903 11 6 0 1.242815 -1.339975 -0.204682 12 8 0 1.694124 -2.461760 -0.084773 13 6 0 1.351618 0.893648 0.189633 14 8 0 1.817761 1.849064 0.785062 15 8 0 1.857706 -0.359765 0.623049 16 6 0 -2.326987 -0.705604 -0.660579 17 1 0 -2.891819 -1.347122 -1.353146 18 6 0 -2.328320 0.683431 -0.821697 19 1 0 -2.860128 1.149034 -1.663376 20 6 0 0.241736 -0.706762 -1.058522 21 1 0 -0.135975 -1.220811 -1.945486 22 6 0 0.354324 0.684481 -0.871981 23 1 0 0.231069 1.432079 -1.659714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703906 0.000000 3 H 3.788576 1.101001 0.000000 4 H 1.102569 3.797001 4.871525 0.000000 5 C 2.513677 1.491386 2.219537 3.509401 0.000000 6 H 3.390662 2.170621 2.474824 4.293340 1.121980 7 H 3.114040 2.111689 2.683101 4.066141 1.126777 8 C 1.488122 2.500134 3.477277 2.204342 1.521936 9 H 2.145518 3.144830 3.979927 2.542079 2.179928 10 H 2.130683 3.358768 4.312807 2.531761 2.173425 11 C 2.700756 3.885886 4.603468 2.730156 3.772719 12 O 3.352230 5.019361 5.794169 2.966122 4.771613 13 C 3.512692 2.885262 3.125011 4.161867 2.896014 14 O 4.524285 3.414154 3.336608 5.231040 3.279061 15 O 3.421376 3.835493 4.338996 3.711753 3.491456 16 C 1.395577 2.388635 3.392563 2.168995 2.849877 17 H 2.171414 3.394453 4.314573 2.505739 3.938101 18 C 2.397339 1.395345 2.172346 3.396256 2.471513 19 H 3.394695 2.177744 2.523337 4.303757 3.451031 20 C 2.181771 2.936472 3.656328 2.579695 3.337320 21 H 2.535933 3.547204 4.266336 2.711252 4.154230 22 C 2.860591 2.158569 2.543408 3.614895 2.810837 23 H 3.688782 2.378517 2.365492 4.491998 3.442913 6 7 8 9 10 6 H 0.000000 7 H 1.803805 0.000000 8 C 2.180763 2.173210 0.000000 9 H 2.321421 3.013214 1.126054 0.000000 10 H 2.775509 2.301843 1.125201 1.797501 0.000000 11 C 3.943227 4.816123 2.929752 2.308857 3.824668 12 O 4.947796 5.744326 3.674942 2.965232 4.344548 13 C 2.569840 4.003502 3.051282 2.549678 4.090879 14 O 2.552814 4.259985 3.768816 3.238613 4.685177 15 O 3.247069 4.573457 3.005008 2.111454 3.896412 16 C 3.884065 3.242819 2.509928 3.355556 3.107219 17 H 4.983306 4.232886 3.487779 4.290211 3.940611 18 C 3.416525 2.829180 2.910654 3.745710 3.648921 19 H 4.322423 3.675700 4.009075 4.829479 4.710031 20 C 3.776487 4.341308 2.834688 2.750794 3.871134 21 H 4.742035 5.048897 3.598245 3.671952 4.535097 22 C 3.013466 3.865035 2.979687 2.934858 4.103898 23 H 3.632533 4.378790 3.905717 3.984487 5.010026 11 12 13 14 15 11 C 0.000000 12 O 1.215097 0.000000 13 C 2.270770 3.383988 0.000000 14 O 3.388234 4.399444 1.218460 0.000000 15 O 1.422688 2.223996 1.419513 2.215123 0.000000 16 C 3.654279 4.425491 4.100317 5.078892 4.390782 17 H 4.291180 4.886928 5.040632 6.080106 5.238150 18 C 4.150649 5.159006 3.822162 4.596778 4.549546 19 H 5.015686 6.022544 4.608435 5.326119 5.455472 20 C 1.460192 2.477426 2.313232 3.523479 2.357848 21 H 2.223885 2.889891 3.352999 4.549408 3.363560 22 C 2.309357 3.509074 1.471520 2.498738 2.363413 23 H 3.290142 4.447803 2.228367 2.944214 3.326809 16 17 18 19 20 16 C 0.000000 17 H 1.100104 0.000000 18 C 1.398348 2.173272 0.000000 19 H 2.174747 2.515559 1.099104 0.000000 20 C 2.599365 3.211858 2.931538 3.664886 0.000000 21 H 2.591709 2.821612 3.113746 3.621706 1.092528 22 C 3.027616 3.859582 2.683116 3.342876 1.408201 23 H 3.480174 4.191703 2.795214 3.104131 2.221752 21 22 23 21 H 0.000000 22 C 2.241193 0.000000 23 H 2.693364 1.092985 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 -0.977762 -1.385923 0.569384 2 6 0 -1.701094 1.079643 -0.272568 3 1 0 -1.803754 2.074902 -0.732051 4 1 0 -0.550193 -2.374411 0.805465 5 6 0 -1.299559 1.035350 1.163065 6 1 0 -0.600689 1.874225 1.421346 7 1 0 -2.237060 1.198313 1.766523 8 6 0 -0.680262 -0.301620 1.544211 9 1 0 0.434792 -0.190288 1.654923 10 1 0 -1.061613 -0.617047 2.554733 11 6 0 1.586666 -0.989674 -0.179467 12 8 0 2.303011 -1.919601 0.134452 13 6 0 1.179324 1.239821 -0.320251 14 8 0 1.440842 2.391723 -0.021292 15 8 0 2.002288 0.276193 0.319412 16 6 0 -2.053384 -1.282510 -0.313779 17 1 0 -2.493056 -2.184122 -0.765458 18 6 0 -2.401700 -0.012859 -0.784990 19 1 0 -3.087441 0.099732 -1.636526 20 6 0 0.405376 -0.824166 -1.021679 21 1 0 0.102485 -1.613506 -1.713646 22 6 0 0.190932 0.559464 -1.172053 23 1 0 -0.163826 1.040511 -2.087125 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2461591 0.8930443 0.6854637 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.8218598038 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998197 0.041160 -0.006380 -0.043215 Ang= 6.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.433213741420E-01 A.U. after 16 cycles NFock= 15 Conv=0.41D-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 -0.003234041 -0.002168001 -0.003390913 2 6 0.000502248 0.001067484 0.001807324 3 1 -0.000314218 0.000374973 0.000933962 4 1 -0.000089224 -0.000339842 0.000121050 5 6 -0.000820670 -0.000947431 -0.000211306 6 1 0.000975409 -0.000103184 -0.001392407 7 1 0.000582988 -0.000075597 0.000846919 8 6 -0.002264430 -0.000005157 0.002513769 9 1 -0.004332687 -0.000305507 0.005611549 10 1 -0.000978881 0.000441102 -0.000632122 11 6 0.019277490 0.000733634 0.012797952 12 8 0.002210954 -0.015518789 0.002299975 13 6 0.011644088 -0.003602978 0.015998819 14 8 0.001348061 0.008846886 0.000418906 15 8 -0.003837887 0.001441005 -0.015252531 16 6 0.000870888 0.001036304 -0.001198059 17 1 -0.000159338 0.000236780 0.000338737 18 6 0.000640858 -0.002271954 -0.000635456 19 1 -0.000159593 -0.000179745 0.000298126 20 6 -0.011354551 0.002747462 -0.006666807 21 1 -0.001473872 0.001093109 0.000066588 22 6 -0.007608652 0.006091484 -0.014022492 23 1 -0.001424942 0.001407963 -0.000651583 ------------------------------------------------------------------- Cartesian Forces: Max 0.019277490 RMS 0.005533346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022025473 RMS 0.003487558 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06661 0.00137 0.00328 0.00743 0.00867 Eigenvalues --- 0.01168 0.01515 0.01742 0.01845 0.02354 Eigenvalues --- 0.02612 0.03019 0.03140 0.03225 0.03286 Eigenvalues --- 0.03815 0.03957 0.04194 0.04284 0.04578 Eigenvalues --- 0.04675 0.05166 0.05477 0.06963 0.07341 Eigenvalues --- 0.07657 0.08023 0.08622 0.09140 0.09482 Eigenvalues --- 0.10836 0.10928 0.11430 0.12594 0.13081 Eigenvalues --- 0.13370 0.13962 0.16271 0.17902 0.21709 Eigenvalues --- 0.29161 0.30147 0.32111 0.32123 0.32284 Eigenvalues --- 0.32667 0.33028 0.33483 0.36207 0.37159 Eigenvalues --- 0.38614 0.38776 0.39215 0.41144 0.41225 Eigenvalues --- 0.43407 0.47543 0.51611 0.67060 0.75961 Eigenvalues --- 0.93029 1.17601 1.32357 Eigenvectors required to have negative eigenvalues: R4 R8 D80 D12 D84 1 0.48650 0.47580 0.17127 -0.16647 -0.16528 D13 D61 D85 D37 D4 1 -0.16217 0.15736 -0.15217 0.15062 0.15056 RFO step: Lambda0=2.329410471D-04 Lambda=-9.96036606D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06130812 RMS(Int)= 0.00179588 Iteration 2 RMS(Cart)= 0.00188814 RMS(Int)= 0.00038272 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00038272 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08355 0.00032 0.00000 -0.00051 -0.00051 2.08304 R2 2.81214 0.00429 0.00000 0.00464 0.00440 2.81654 R3 2.63726 -0.00118 0.00000 -0.00038 -0.00008 2.63718 R4 4.12295 0.00686 0.00000 0.01973 0.01970 4.14265 R5 2.08059 0.00014 0.00000 0.00016 0.00016 2.08075 R6 2.81831 0.00120 0.00000 -0.00171 -0.00148 2.81683 R7 2.63682 0.00048 0.00000 0.00536 0.00537 2.64219 R8 4.07910 0.00305 0.00000 -0.02033 -0.02056 4.05855 R9 2.12023 0.00004 0.00000 0.00070 0.00070 2.12094 R10 2.12930 -0.00009 0.00000 0.00006 0.00006 2.12936 R11 2.87604 0.00046 0.00000 -0.00027 -0.00025 2.87579 R12 2.12793 -0.00308 0.00000 -0.00612 -0.00612 2.12181 R13 2.12632 -0.00017 0.00000 -0.00051 -0.00051 2.12582 R14 2.29620 0.01538 0.00000 0.00912 0.00912 2.30532 R15 2.68849 -0.00280 0.00000 -0.03078 -0.03080 2.65769 R16 2.75936 0.02203 0.00000 0.05950 0.05984 2.81920 R17 2.30256 0.00766 0.00000 0.00297 0.00297 2.30552 R18 2.68249 -0.00055 0.00000 -0.02629 -0.02664 2.65585 R19 2.78077 0.01467 0.00000 0.05037 0.05017 2.83094 R20 2.07890 -0.00027 0.00000 -0.00068 -0.00068 2.07822 R21 2.64250 -0.00271 0.00000 -0.00790 -0.00756 2.63493 R22 2.07701 -0.00023 0.00000 -0.00010 -0.00010 2.07691 R23 2.06458 -0.00006 0.00000 -0.00213 -0.00213 2.06245 R24 2.66111 0.00913 0.00000 0.00821 0.00819 2.66930 R25 2.06544 0.00159 0.00000 0.00122 0.00122 2.06666 A1 2.02134 -0.00009 0.00000 -0.00061 -0.00060 2.02074 A2 2.09534 0.00021 0.00000 0.00191 0.00200 2.09734 A3 1.71241 0.00006 0.00000 0.00913 0.00938 1.72179 A4 2.11138 -0.00066 0.00000 -0.00681 -0.00703 2.10436 A5 1.73490 0.00579 0.00000 0.01786 0.01745 1.75235 A6 1.57883 -0.00419 0.00000 -0.01097 -0.01090 1.56794 A7 2.04169 0.00079 0.00000 0.00359 0.00355 2.04524 A8 2.10330 0.00036 0.00000 -0.00269 -0.00265 2.10065 A9 1.69679 -0.00186 0.00000 -0.01550 -0.01526 1.68153 A10 2.05493 -0.00177 0.00000 -0.00709 -0.00717 2.04776 A11 1.72944 0.00660 0.00000 0.03996 0.03991 1.76935 A12 1.66935 -0.00314 0.00000 -0.00919 -0.00960 1.65974 A13 1.94668 0.00003 0.00000 -0.01154 -0.01139 1.93529 A14 1.86213 -0.00081 0.00000 -0.00307 -0.00303 1.85910 A15 1.95705 0.00114 0.00000 0.00978 0.00946 1.96651 A16 1.86172 0.00041 0.00000 0.00970 0.00965 1.87137 A17 1.92377 -0.00020 0.00000 0.00515 0.00516 1.92893 A18 1.90868 -0.00064 0.00000 -0.01045 -0.01020 1.89847 A19 1.97652 -0.00146 0.00000 0.00020 -0.00050 1.97602 A20 1.91177 0.00253 0.00000 0.00798 0.00814 1.91991 A21 1.89262 0.00030 0.00000 0.00195 0.00222 1.89483 A22 1.91847 -0.00111 0.00000 -0.00597 -0.00581 1.91266 A23 1.91056 0.00127 0.00000 0.00407 0.00433 1.91488 A24 1.84941 -0.00152 0.00000 -0.00873 -0.00884 1.84057 A25 2.00219 0.00494 0.00000 0.02541 0.02530 2.02749 A26 2.36412 0.00036 0.00000 -0.01257 -0.01274 2.35139 A27 1.91531 -0.00534 0.00000 -0.01419 -0.01421 1.90110 A28 1.98971 0.00632 0.00000 0.03844 0.03862 2.02833 A29 2.37934 -0.00390 0.00000 -0.02917 -0.02899 2.35035 A30 1.91388 -0.00237 0.00000 -0.00859 -0.00940 1.90448 A31 1.85109 0.01019 0.00000 0.03821 0.03743 1.88852 A32 2.10265 -0.00002 0.00000 0.00185 0.00191 2.10456 A33 2.06294 0.00057 0.00000 -0.00074 -0.00094 2.06199 A34 2.10161 -0.00035 0.00000 0.00137 0.00140 2.10301 A35 2.05114 0.00135 0.00000 0.00575 0.00530 2.05644 A36 2.11482 -0.00065 0.00000 -0.00543 -0.00521 2.10960 A37 2.10539 -0.00061 0.00000 -0.00055 -0.00035 2.10504 A38 1.63390 0.00639 0.00000 0.05934 0.05984 1.69373 A39 1.67107 -0.00381 0.00000 -0.04860 -0.04820 1.62287 A40 1.80731 0.00005 0.00000 0.03270 0.03139 1.83870 A41 2.10331 -0.00039 0.00000 -0.00292 -0.00244 2.10087 A42 1.87146 -0.00089 0.00000 -0.00066 -0.00205 1.86941 A43 2.21434 0.00052 0.00000 -0.01088 -0.01063 2.20370 A44 1.80916 0.00486 0.00000 0.01347 0.01352 1.82268 A45 1.90261 -0.00236 0.00000 -0.01636 -0.01720 1.88541 A46 1.52910 -0.00148 0.00000 0.01175 0.01257 1.54167 A47 1.86522 -0.00148 0.00000 -0.00858 -0.00810 1.85711 A48 2.09342 -0.00135 0.00000 -0.01516 -0.01540 2.07802 A49 2.17885 0.00251 0.00000 0.01864 0.01840 2.19725 D1 -3.14007 -0.00047 0.00000 -0.03782 -0.03794 3.10517 D2 0.99487 0.00012 0.00000 -0.03616 -0.03611 0.95876 D3 -1.01591 0.00041 0.00000 -0.03113 -0.03118 -1.04709 D4 -0.34895 -0.00210 0.00000 -0.05424 -0.05420 -0.40315 D5 -2.49719 -0.00151 0.00000 -0.05258 -0.05237 -2.54957 D6 1.77521 -0.00122 0.00000 -0.04754 -0.04744 1.72777 D7 1.33096 -0.00364 0.00000 -0.05775 -0.05805 1.27290 D8 -0.81729 -0.00305 0.00000 -0.05610 -0.05622 -0.87351 D9 -2.82807 -0.00276 0.00000 -0.05106 -0.05129 -2.87936 D10 0.01927 0.00047 0.00000 0.00546 0.00545 0.02472 D11 -2.93192 -0.00069 0.00000 -0.00931 -0.00921 -2.94113 D12 -2.75717 0.00223 0.00000 0.02317 0.02304 -2.73413 D13 0.57482 0.00108 0.00000 0.00839 0.00839 0.58321 D14 1.75859 -0.00190 0.00000 0.00981 0.01013 1.76871 D15 -1.19261 -0.00306 0.00000 -0.00497 -0.00453 -1.19714 D16 -0.98317 0.00016 0.00000 -0.03080 -0.02999 -1.01316 D17 1.13172 0.00025 0.00000 -0.03107 -0.03124 1.10048 D18 -2.88020 -0.00069 0.00000 -0.05133 -0.05208 -2.93227 D19 1.07630 0.00153 0.00000 -0.02458 -0.02347 1.05283 D20 -3.09199 0.00162 0.00000 -0.02485 -0.02472 -3.11671 D21 -0.82072 0.00068 0.00000 -0.04511 -0.04556 -0.86628 D22 -3.08572 0.00066 0.00000 -0.03173 -0.03098 -3.11671 D23 -0.97084 0.00075 0.00000 -0.03199 -0.03223 -1.00307 D24 1.30043 -0.00019 0.00000 -0.05225 -0.05307 1.24737 D25 -0.59118 -0.00107 0.00000 -0.03764 -0.03774 -0.62892 D26 1.43552 -0.00104 0.00000 -0.03391 -0.03394 1.40158 D27 -2.75841 -0.00169 0.00000 -0.04302 -0.04294 -2.80135 D28 2.97459 0.00031 0.00000 -0.02208 -0.02234 2.95225 D29 -1.28189 0.00034 0.00000 -0.01835 -0.01854 -1.30043 D30 0.80737 -0.00030 0.00000 -0.02747 -0.02754 0.77982 D31 1.20579 0.00068 0.00000 -0.03222 -0.03179 1.17400 D32 -3.05070 0.00071 0.00000 -0.02849 -0.02798 -3.07868 D33 -0.96144 0.00007 0.00000 -0.03760 -0.03699 -0.99842 D34 2.94972 0.00009 0.00000 -0.00559 -0.00581 2.94391 D35 -0.02813 -0.00047 0.00000 -0.00400 -0.00404 -0.03217 D36 -0.63164 -0.00127 0.00000 -0.02020 -0.02021 -0.65185 D37 2.67370 -0.00182 0.00000 -0.01860 -0.01844 2.65526 D38 1.17263 0.00416 0.00000 0.01906 0.01867 1.19130 D39 -1.80522 0.00360 0.00000 0.02065 0.02044 -1.78478 D40 1.42148 -0.00133 0.00000 -0.05194 -0.05190 1.36958 D41 -2.87985 -0.00165 0.00000 -0.06199 -0.06186 -2.94171 D42 -0.67753 -0.00001 0.00000 -0.04055 -0.04071 -0.71824 D43 -0.65384 -0.00322 0.00000 -0.06106 -0.06090 -0.71473 D44 1.32801 -0.00354 0.00000 -0.07112 -0.07086 1.25716 D45 -2.75284 -0.00190 0.00000 -0.04968 -0.04971 -2.80255 D46 -2.73612 -0.00198 0.00000 -0.05966 -0.05930 -2.79542 D47 -0.75427 -0.00230 0.00000 -0.06971 -0.06926 -0.82353 D48 1.44806 -0.00066 0.00000 -0.04827 -0.04812 1.39994 D49 -0.30653 0.00135 0.00000 0.05650 0.05665 -0.24988 D50 1.83801 0.00277 0.00000 0.06256 0.06253 1.90054 D51 -2.42060 0.00103 0.00000 0.05096 0.05104 -2.36956 D52 -2.48645 0.00063 0.00000 0.06051 0.06066 -2.42579 D53 -0.34191 0.00205 0.00000 0.06657 0.06654 -0.27537 D54 1.68266 0.00031 0.00000 0.05497 0.05505 1.73771 D55 1.75531 0.00063 0.00000 0.05192 0.05203 1.80734 D56 -2.38333 0.00206 0.00000 0.05798 0.05791 -2.32542 D57 -0.35876 0.00032 0.00000 0.04638 0.04642 -0.31234 D58 2.98357 0.00125 0.00000 0.04242 0.04297 3.02654 D59 -0.10734 0.00186 0.00000 0.06480 0.06559 -0.04175 D60 1.48978 -0.00228 0.00000 -0.06845 -0.06788 1.42190 D61 -0.23529 -0.00163 0.00000 -0.04705 -0.04720 -0.28249 D62 -2.95399 -0.00019 0.00000 -0.01384 -0.01383 -2.96781 D63 -1.71746 -0.00294 0.00000 -0.09583 -0.09488 -1.81235 D64 2.84066 -0.00230 0.00000 -0.07444 -0.07420 2.76645 D65 0.12196 -0.00085 0.00000 -0.04123 -0.04083 0.08113 D66 -3.10780 -0.00026 0.00000 -0.03785 -0.03819 3.13719 D67 0.05409 -0.00220 0.00000 -0.06413 -0.06525 -0.01115 D68 -1.08601 -0.00137 0.00000 -0.00962 -0.01019 -1.09620 D69 -3.09466 -0.00029 0.00000 0.00623 0.00646 -3.08820 D70 0.57537 -0.00061 0.00000 0.00798 0.00804 0.58341 D71 2.02872 0.00138 0.00000 0.02644 0.02519 2.05391 D72 0.02008 0.00246 0.00000 0.04228 0.04183 0.06191 D73 -2.59308 0.00214 0.00000 0.04404 0.04342 -2.54966 D74 -0.06938 0.00100 0.00000 0.03041 0.03047 -0.03891 D75 2.90940 0.00155 0.00000 0.02834 0.02822 2.93762 D76 -3.02069 -0.00020 0.00000 0.01559 0.01577 -3.00492 D77 -0.04191 0.00036 0.00000 0.01352 0.01352 -0.02839 D78 -0.31525 0.00202 0.00000 0.07173 0.07230 -0.24294 D79 1.62966 0.00581 0.00000 0.07553 0.07615 1.70581 D80 -2.07323 0.00457 0.00000 0.06000 0.06048 -2.01275 D81 -2.02918 -0.00469 0.00000 -0.00390 -0.00386 -2.03304 D82 -0.08427 -0.00090 0.00000 -0.00010 -0.00002 -0.08429 D83 2.49602 -0.00214 0.00000 -0.01563 -0.01568 2.48034 D84 1.57022 -0.00280 0.00000 0.02929 0.02927 1.59949 D85 -2.76806 0.00099 0.00000 0.03309 0.03312 -2.73495 D86 -0.18777 -0.00025 0.00000 0.01756 0.01745 -0.17032 Item Value Threshold Converged? Maximum Force 0.022025 0.000450 NO RMS Force 0.003488 0.000300 NO Maximum Displacement 0.275899 0.001800 NO RMS Displacement 0.061144 0.001200 NO Predicted change in Energy=-5.774210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455874 -1.281395 0.239228 2 6 0 -1.453574 1.415369 0.019884 3 1 0 -1.266092 2.483663 -0.169807 4 1 0 -1.302206 -2.372928 0.240234 5 6 0 -1.285788 0.932685 1.420154 6 1 0 -0.436058 1.462617 1.926913 7 1 0 -2.228665 1.211807 1.970404 8 6 0 -1.098909 -0.575362 1.502371 9 1 0 -0.037723 -0.808249 1.785843 10 1 0 -1.729963 -0.991073 2.335695 11 6 0 1.311199 -1.313658 -0.179971 12 8 0 1.764332 -2.437702 -0.040667 13 6 0 1.414177 0.940966 0.126890 14 8 0 1.879806 1.937367 0.654950 15 8 0 1.969899 -0.288081 0.521623 16 6 0 -2.331003 -0.697196 -0.677495 17 1 0 -2.891873 -1.319193 -1.390227 18 6 0 -2.314417 0.690736 -0.810043 19 1 0 -2.838977 1.179678 -1.642924 20 6 0 0.240752 -0.710701 -1.026272 21 1 0 -0.149029 -1.250858 -1.890830 22 6 0 0.348946 0.691692 -0.896514 23 1 0 0.198382 1.423045 -1.695563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.705670 0.000000 3 H 3.791964 1.101084 0.000000 4 H 1.102297 3.797718 4.874004 0.000000 5 C 2.515087 1.490601 2.221238 3.509922 0.000000 6 H 3.379039 2.162019 2.475425 4.278610 1.122352 7 H 3.132129 2.108727 2.669207 4.086825 1.126811 8 C 1.490449 2.507302 3.490238 2.205802 1.521804 9 H 2.151055 3.172967 4.021212 2.536937 2.173072 10 H 2.134148 3.351169 4.308887 2.546263 2.176316 11 C 2.798832 3.889923 4.589355 2.851055 3.788244 12 O 3.432945 5.020432 5.781002 3.080058 4.774593 13 C 3.631625 2.908694 3.106733 4.286430 2.993728 14 O 4.654032 3.433251 3.297778 5.373624 3.408212 15 O 3.578035 3.856637 4.316513 3.890043 3.591256 16 C 1.395536 2.391474 3.392587 2.169960 2.854666 17 H 2.172244 3.396314 4.312111 2.509144 3.943184 18 C 2.393192 1.398186 2.173356 3.393183 2.467873 19 H 3.392985 2.177113 2.518813 4.304528 3.443232 20 C 2.192196 2.912964 3.634292 2.597644 3.319042 21 H 2.499185 3.530076 4.261033 2.670261 4.125857 22 C 2.905229 2.147690 2.519447 3.662020 2.845590 23 H 3.714024 2.381550 2.365910 4.517575 3.485815 6 7 8 9 10 6 H 0.000000 7 H 1.810591 0.000000 8 C 2.184711 2.165497 0.000000 9 H 2.309848 2.985786 1.122813 0.000000 10 H 2.803906 2.287974 1.124933 1.788697 0.000000 11 C 3.898662 4.851054 3.030508 2.437100 3.959962 12 O 4.891377 5.771252 3.747990 3.039517 4.466534 13 C 2.633547 4.091723 3.241419 2.814230 4.300838 14 O 2.684493 4.374517 3.988066 3.534719 4.942782 15 O 3.290654 4.687917 3.234498 2.428862 4.180195 16 C 3.877957 3.265905 2.506934 3.367418 3.086572 17 H 4.977239 4.259066 3.483551 4.300542 3.916656 18 C 3.408073 2.830151 2.903054 3.764163 3.614656 19 H 4.312517 3.664649 4.000110 4.853382 4.665992 20 C 3.728630 4.332912 2.864794 2.827553 3.907064 21 H 4.692599 5.029785 3.587810 3.704891 4.519995 22 C 3.030230 3.890221 3.075119 3.097479 4.195323 23 H 3.677827 4.401647 3.987904 4.141812 5.079126 11 12 13 14 15 11 C 0.000000 12 O 1.219922 0.000000 13 C 2.277740 3.400895 0.000000 14 O 3.404345 4.431528 1.220029 0.000000 15 O 1.406388 2.231434 1.405418 2.231258 0.000000 16 C 3.727357 4.495184 4.166172 5.142689 4.483639 17 H 4.373850 4.975200 5.094314 6.128365 5.324959 18 C 4.190427 5.197621 3.852645 4.614304 4.592035 19 H 5.057758 6.069853 4.612867 5.302946 5.474017 20 C 1.491857 2.505043 2.331247 3.539106 2.358927 21 H 2.250166 2.914215 3.364357 4.556528 3.352122 22 C 2.336834 3.539618 1.498070 2.510435 2.366127 23 H 3.320380 4.482883 2.243188 2.935409 3.313931 16 17 18 19 20 16 C 0.000000 17 H 1.099746 0.000000 18 C 1.394346 2.170227 0.000000 19 H 2.170886 2.512173 1.099053 0.000000 20 C 2.595333 3.211863 2.922272 3.665860 0.000000 21 H 2.557291 2.788991 3.102708 3.633839 1.091402 22 C 3.026401 3.845818 2.664767 3.310303 1.412533 23 H 3.453936 4.142798 2.763075 3.047548 2.236653 21 22 23 21 H 0.000000 22 C 2.238335 0.000000 23 H 2.703439 1.093629 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 -1.116121 -1.399903 0.473511 2 6 0 -1.622402 1.166826 -0.216588 3 1 0 -1.645000 2.196373 -0.606342 4 1 0 -0.763867 -2.428714 0.653857 5 6 0 -1.298266 0.992470 1.227858 6 1 0 -0.536502 1.746479 1.560812 7 1 0 -2.247577 1.203637 1.796998 8 6 0 -0.832491 -0.418087 1.558420 9 1 0 0.266330 -0.407302 1.789038 10 1 0 -1.333315 -0.771850 2.501554 11 6 0 1.584773 -1.033767 -0.162552 12 8 0 2.243917 -2.016452 0.134213 13 6 0 1.285335 1.221784 -0.267075 14 8 0 1.585100 2.364745 0.036656 15 8 0 2.077388 0.203288 0.290165 16 6 0 -2.128966 -1.158131 -0.455582 17 1 0 -2.600570 -1.990208 -0.998425 18 6 0 -2.375402 0.161827 -0.831318 19 1 0 -3.022357 0.387601 -1.690616 20 6 0 0.380295 -0.794221 -1.009598 21 1 0 0.053891 -1.546288 -1.730024 22 6 0 0.234295 0.604846 -1.138232 23 1 0 -0.088584 1.135748 -2.038186 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2296901 0.8652290 0.6675335 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 469.7753885921 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999402 -0.023731 0.010717 0.022764 Ang= -3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474803639756E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131951 -0.000722613 -0.001656982 2 6 0.000848380 -0.000638555 -0.000491858 3 1 -0.000549002 0.000508273 0.001506779 4 1 0.000607306 0.000063806 -0.000302174 5 6 0.000266207 -0.000096796 -0.000163394 6 1 0.000582191 -0.000761156 -0.000846274 7 1 0.000961442 0.000825799 0.001200922 8 6 0.001273996 0.000031818 -0.000599403 9 1 0.001515842 -0.000688393 0.000178710 10 1 -0.001667539 0.000527536 -0.001003690 11 6 -0.000983501 0.001694074 -0.008211636 12 8 -0.002291238 -0.001576385 0.002765117 13 6 -0.005277547 0.001623457 -0.004295302 14 8 0.000168703 0.000438950 0.000141271 15 8 0.002315709 -0.000157004 0.003635489 16 6 -0.000947763 -0.000036456 0.000223971 17 1 -0.000038844 -0.000009086 0.000048736 18 6 0.000222892 0.000936223 -0.002353497 19 1 -0.000095383 -0.000081103 -0.000085033 20 6 0.002104254 -0.001700317 0.006799190 21 1 -0.000102091 -0.000110170 0.000125532 22 6 0.001072162 0.000299376 0.003476976 23 1 -0.001118126 -0.000371278 -0.000093448 ------------------------------------------------------------------- Cartesian Forces: Max 0.008211636 RMS 0.001915009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004568936 RMS 0.000923291 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06813 -0.00752 0.00321 0.00688 0.00875 Eigenvalues --- 0.01168 0.01525 0.01745 0.01848 0.02384 Eigenvalues --- 0.02650 0.03028 0.03134 0.03230 0.03283 Eigenvalues --- 0.03815 0.04015 0.04270 0.04294 0.04582 Eigenvalues --- 0.04816 0.05170 0.05498 0.06966 0.07353 Eigenvalues --- 0.07687 0.08133 0.08679 0.09247 0.09596 Eigenvalues --- 0.10854 0.10983 0.11440 0.12799 0.13224 Eigenvalues --- 0.13449 0.14735 0.16290 0.17978 0.23084 Eigenvalues --- 0.29250 0.30252 0.32124 0.32137 0.32355 Eigenvalues --- 0.32677 0.33206 0.33493 0.36272 0.37197 Eigenvalues --- 0.38677 0.38795 0.39226 0.41146 0.41260 Eigenvalues --- 0.43546 0.47741 0.51851 0.67142 0.76027 Eigenvalues --- 0.93255 1.17634 1.32420 Eigenvectors required to have negative eigenvalues: R4 R8 D84 D61 D12 1 -0.48356 -0.47590 0.17157 -0.16835 0.16454 D13 D64 D80 D4 D85 1 0.15861 -0.15802 -0.15718 -0.15604 0.15282 RFO step: Lambda0=1.133709647D-04 Lambda=-1.00674353D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08258780 RMS(Int)= 0.00349516 Iteration 2 RMS(Cart)= 0.00421960 RMS(Int)= 0.00068525 Iteration 3 RMS(Cart)= 0.00000912 RMS(Int)= 0.00068519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08304 0.00002 0.00000 -0.00008 -0.00008 2.08296 R2 2.81654 -0.00060 0.00000 -0.00256 -0.00216 2.81438 R3 2.63718 0.00105 0.00000 -0.01133 -0.01106 2.62612 R4 4.14265 -0.00337 0.00000 0.02274 0.02288 4.16553 R5 2.08075 0.00014 0.00000 0.00249 0.00249 2.08323 R6 2.81683 -0.00002 0.00000 -0.00090 -0.00107 2.81575 R7 2.64219 0.00124 0.00000 -0.01168 -0.01191 2.63028 R8 4.05855 -0.00242 0.00000 0.04777 0.04742 4.10597 R9 2.12094 -0.00030 0.00000 -0.00019 -0.00019 2.12075 R10 2.12936 -0.00001 0.00000 -0.00051 -0.00051 2.12886 R11 2.87579 0.00000 0.00000 -0.00030 0.00003 2.87582 R12 2.12181 0.00162 0.00000 0.01045 0.01045 2.13226 R13 2.12582 0.00000 0.00000 0.00174 0.00174 2.12755 R14 2.30532 0.00092 0.00000 -0.00212 -0.00212 2.30320 R15 2.65769 0.00277 0.00000 0.02178 0.02208 2.67977 R16 2.81920 -0.00411 0.00000 -0.04170 -0.04154 2.77766 R17 2.30552 0.00048 0.00000 0.00105 0.00105 2.30657 R18 2.65585 0.00242 0.00000 0.03526 0.03528 2.69113 R19 2.83094 -0.00457 0.00000 -0.04519 -0.04548 2.78547 R20 2.07822 -0.00001 0.00000 0.00005 0.00005 2.07827 R21 2.63493 0.00102 0.00000 0.01823 0.01827 2.65320 R22 2.07691 0.00007 0.00000 0.00033 0.00033 2.07724 R23 2.06245 -0.00001 0.00000 0.00140 0.00140 2.06385 R24 2.66930 -0.00026 0.00000 -0.01131 -0.01184 2.65746 R25 2.06666 -0.00003 0.00000 0.00018 0.00018 2.06684 A1 2.02074 -0.00004 0.00000 -0.00808 -0.00861 2.01213 A2 2.09734 0.00011 0.00000 0.01657 0.01663 2.11397 A3 1.72179 0.00012 0.00000 -0.01416 -0.01422 1.70757 A4 2.10436 0.00012 0.00000 0.00419 0.00401 2.10837 A5 1.75235 -0.00197 0.00000 -0.04936 -0.05031 1.70204 A6 1.56794 0.00131 0.00000 0.02960 0.02976 1.59770 A7 2.04524 -0.00042 0.00000 -0.02587 -0.02531 2.01993 A8 2.10065 -0.00022 0.00000 0.00405 0.00408 2.10473 A9 1.68153 0.00074 0.00000 0.03039 0.03034 1.71187 A10 2.04776 0.00086 0.00000 0.04115 0.03957 2.08733 A11 1.76935 -0.00194 0.00000 -0.05753 -0.05810 1.71124 A12 1.65974 0.00066 0.00000 -0.01688 -0.01573 1.64401 A13 1.93529 0.00014 0.00000 -0.00106 -0.00015 1.93514 A14 1.85910 0.00041 0.00000 0.01178 0.01236 1.87146 A15 1.96651 -0.00040 0.00000 0.00905 0.00645 1.97296 A16 1.87137 -0.00022 0.00000 -0.01630 -0.01667 1.85470 A17 1.92893 0.00011 0.00000 -0.00809 -0.00753 1.92140 A18 1.89847 -0.00002 0.00000 0.00418 0.00497 1.90344 A19 1.97602 0.00083 0.00000 0.01685 0.01510 1.99112 A20 1.91991 -0.00081 0.00000 -0.01073 -0.01038 1.90953 A21 1.89483 -0.00030 0.00000 -0.01825 -0.01769 1.87714 A22 1.91266 0.00035 0.00000 0.01019 0.01059 1.92325 A23 1.91488 -0.00078 0.00000 -0.01931 -0.01857 1.89632 A24 1.84057 0.00069 0.00000 0.02113 0.02089 1.86145 A25 2.02749 0.00033 0.00000 -0.01010 -0.01177 2.01571 A26 2.35139 -0.00007 0.00000 0.00884 0.00716 2.35855 A27 1.90110 -0.00011 0.00000 0.00896 0.00770 1.90880 A28 2.02833 -0.00007 0.00000 -0.01729 -0.01733 2.01100 A29 2.35035 -0.00024 0.00000 0.01229 0.01225 2.36260 A30 1.90448 0.00031 0.00000 0.00528 0.00464 1.90912 A31 1.88852 -0.00177 0.00000 -0.02671 -0.02649 1.86202 A32 2.10456 0.00001 0.00000 0.00096 0.00131 2.10588 A33 2.06199 -0.00009 0.00000 0.00614 0.00554 2.06754 A34 2.10301 0.00007 0.00000 -0.00711 -0.00689 2.09612 A35 2.05644 -0.00049 0.00000 0.00447 0.00339 2.05983 A36 2.10960 0.00040 0.00000 0.00521 0.00570 2.11530 A37 2.10504 0.00010 0.00000 -0.00870 -0.00817 2.09687 A38 1.69373 -0.00085 0.00000 0.01110 0.01201 1.70574 A39 1.62287 -0.00016 0.00000 -0.05014 -0.04944 1.57342 A40 1.83870 0.00020 0.00000 0.01030 0.00794 1.84664 A41 2.10087 -0.00004 0.00000 0.01265 0.01235 2.11322 A42 1.86941 0.00087 0.00000 0.00871 0.00837 1.87778 A43 2.20370 -0.00046 0.00000 -0.00381 -0.00366 2.20005 A44 1.82268 -0.00156 0.00000 -0.03438 -0.03334 1.78934 A45 1.88541 0.00064 0.00000 0.01377 0.01150 1.89691 A46 1.54167 0.00012 0.00000 -0.00541 -0.00439 1.53728 A47 1.85711 0.00069 0.00000 0.00910 0.00904 1.86616 A48 2.07802 0.00002 0.00000 0.01217 0.01166 2.08968 A49 2.19725 -0.00036 0.00000 -0.00766 -0.00713 2.19012 D1 3.10517 -0.00017 0.00000 -0.06657 -0.06664 3.03854 D2 0.95876 -0.00062 0.00000 -0.08381 -0.08343 0.87533 D3 -1.04709 -0.00083 0.00000 -0.09306 -0.09301 -1.14010 D4 -0.40315 0.00042 0.00000 -0.02642 -0.02656 -0.42971 D5 -2.54957 -0.00003 0.00000 -0.04366 -0.04335 -2.59291 D6 1.72777 -0.00024 0.00000 -0.05291 -0.05293 1.67485 D7 1.27290 0.00079 0.00000 -0.02052 -0.02131 1.25159 D8 -0.87351 0.00034 0.00000 -0.03776 -0.03810 -0.91161 D9 -2.87936 0.00013 0.00000 -0.04701 -0.04768 -2.92704 D10 0.02472 -0.00013 0.00000 0.00323 0.00334 0.02806 D11 -2.94113 -0.00005 0.00000 0.00397 0.00424 -2.93689 D12 -2.73413 -0.00072 0.00000 -0.03341 -0.03365 -2.76778 D13 0.58321 -0.00063 0.00000 -0.03267 -0.03275 0.55046 D14 1.76871 0.00078 0.00000 0.00587 0.00664 1.77535 D15 -1.19714 0.00087 0.00000 0.00661 0.00754 -1.18960 D16 -1.01316 0.00015 0.00000 -0.05593 -0.05619 -1.06936 D17 1.10048 -0.00004 0.00000 -0.05037 -0.05066 1.04982 D18 -2.93227 -0.00054 0.00000 -0.07131 -0.07119 -3.00346 D19 1.05283 -0.00039 0.00000 -0.08198 -0.08117 0.97166 D20 -3.11671 -0.00058 0.00000 -0.07642 -0.07563 3.09084 D21 -0.86628 -0.00108 0.00000 -0.09736 -0.09616 -0.96244 D22 -3.11671 -0.00020 0.00000 -0.07671 -0.07689 3.08958 D23 -1.00307 -0.00039 0.00000 -0.07115 -0.07136 -1.07442 D24 1.24737 -0.00089 0.00000 -0.09208 -0.09189 1.15548 D25 -0.62892 -0.00036 0.00000 -0.08320 -0.08374 -0.71266 D26 1.40158 -0.00031 0.00000 -0.09640 -0.09662 1.30496 D27 -2.80135 -0.00031 0.00000 -0.07850 -0.07853 -2.87988 D28 2.95225 -0.00080 0.00000 -0.12880 -0.12956 2.82269 D29 -1.30043 -0.00076 0.00000 -0.14200 -0.14243 -1.44287 D30 0.77982 -0.00075 0.00000 -0.12410 -0.12435 0.65548 D31 1.17400 -0.00074 0.00000 -0.08920 -0.08813 1.08587 D32 -3.07868 -0.00070 0.00000 -0.10240 -0.10100 3.10350 D33 -0.99842 -0.00069 0.00000 -0.08450 -0.08292 -1.08134 D34 2.94391 0.00036 0.00000 0.02829 0.02786 2.97176 D35 -0.03217 0.00024 0.00000 0.02248 0.02233 -0.00984 D36 -0.65185 0.00078 0.00000 0.06799 0.06886 -0.58298 D37 2.65526 0.00066 0.00000 0.06217 0.06334 2.71860 D38 1.19130 -0.00088 0.00000 0.00209 0.00102 1.19231 D39 -1.78478 -0.00100 0.00000 -0.00373 -0.00451 -1.78929 D40 1.36958 -0.00091 0.00000 -0.08660 -0.08653 1.28305 D41 -2.94171 -0.00058 0.00000 -0.08646 -0.08713 -3.02884 D42 -0.71824 -0.00078 0.00000 -0.09385 -0.09407 -0.81231 D43 -0.71473 -0.00021 0.00000 -0.05453 -0.05437 -0.76910 D44 1.25716 0.00011 0.00000 -0.05439 -0.05497 1.20219 D45 -2.80255 -0.00009 0.00000 -0.06179 -0.06191 -2.86446 D46 -2.79542 -0.00088 0.00000 -0.08035 -0.08023 -2.87565 D47 -0.82353 -0.00055 0.00000 -0.08020 -0.08083 -0.90436 D48 1.39994 -0.00076 0.00000 -0.08760 -0.08777 1.31217 D49 -0.24988 0.00030 0.00000 0.09998 0.10000 -0.14988 D50 1.90054 0.00010 0.00000 0.10556 0.10539 2.00594 D51 -2.36956 0.00069 0.00000 0.12586 0.12587 -2.24369 D52 -2.42579 0.00033 0.00000 0.10085 0.10120 -2.32459 D53 -0.27537 0.00013 0.00000 0.10643 0.10659 -0.16878 D54 1.73771 0.00072 0.00000 0.12673 0.12707 1.86478 D55 1.80734 0.00055 0.00000 0.12281 0.12275 1.93009 D56 -2.32542 0.00035 0.00000 0.12839 0.12814 -2.19728 D57 -0.31234 0.00093 0.00000 0.14869 0.14862 -0.16372 D58 3.02654 0.00125 0.00000 0.13714 0.13691 -3.11974 D59 -0.04175 -0.00043 0.00000 0.04906 0.04959 0.00784 D60 1.42190 -0.00202 0.00000 -0.18998 -0.18897 1.23292 D61 -0.28249 -0.00130 0.00000 -0.14030 -0.14042 -0.42290 D62 -2.96781 -0.00192 0.00000 -0.17284 -0.17389 3.14149 D63 -1.81235 0.00012 0.00000 -0.07981 -0.07838 -1.89073 D64 2.76645 0.00084 0.00000 -0.03012 -0.02983 2.73663 D65 0.08113 0.00022 0.00000 -0.06267 -0.06330 0.01783 D66 3.13719 0.00013 0.00000 -0.05297 -0.05292 3.08427 D67 -0.01115 0.00044 0.00000 -0.01807 -0.01862 -0.02977 D68 -1.09620 0.00037 0.00000 0.02630 0.02512 -1.07108 D69 -3.08820 0.00005 0.00000 0.02214 0.02322 -3.06498 D70 0.58341 -0.00039 0.00000 0.00357 0.00372 0.58713 D71 2.05391 -0.00001 0.00000 -0.01755 -0.01887 2.03504 D72 0.06191 -0.00033 0.00000 -0.02170 -0.02077 0.04114 D73 -2.54966 -0.00078 0.00000 -0.04027 -0.04028 -2.58994 D74 -0.03891 -0.00025 0.00000 0.00490 0.00527 -0.03364 D75 2.93762 -0.00010 0.00000 0.01208 0.01209 2.94971 D76 -3.00492 -0.00016 0.00000 0.00480 0.00531 -2.99961 D77 -0.02839 -0.00001 0.00000 0.01197 0.01214 -0.01626 D78 -0.24294 0.00057 0.00000 0.09706 0.09734 -0.14560 D79 1.70581 -0.00060 0.00000 0.06818 0.06856 1.77437 D80 -2.01275 0.00007 0.00000 0.09682 0.09739 -1.91536 D81 -2.03304 0.00113 0.00000 0.07789 0.07797 -1.95507 D82 -0.08429 -0.00004 0.00000 0.04901 0.04919 -0.03510 D83 2.48034 0.00063 0.00000 0.07764 0.07802 2.55836 D84 1.59949 0.00029 0.00000 0.03698 0.03670 1.63619 D85 -2.73495 -0.00088 0.00000 0.00810 0.00793 -2.72702 D86 -0.17032 -0.00021 0.00000 0.03673 0.03675 -0.13357 Item Value Threshold Converged? Maximum Force 0.004569 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.489271 0.001800 NO RMS Displacement 0.082745 0.001200 NO Predicted change in Energy=-6.068581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.490869 -1.303376 0.190746 2 6 0 -1.467440 1.412952 0.042446 3 1 0 -1.293311 2.492192 -0.099696 4 1 0 -1.332098 -2.393935 0.169855 5 6 0 -1.200986 0.889477 1.411815 6 1 0 -0.271678 1.348835 1.841727 7 1 0 -2.052116 1.225486 2.068910 8 6 0 -1.104586 -0.628490 1.460924 9 1 0 -0.060397 -0.943306 1.750270 10 1 0 -1.791230 -1.006918 2.268920 11 6 0 1.303360 -1.261090 -0.095290 12 8 0 1.675678 -2.378473 0.218244 13 6 0 1.382243 1.011674 0.068877 14 8 0 1.809178 2.038458 0.572133 15 8 0 1.978828 -0.190821 0.544390 16 6 0 -2.347875 -0.684886 -0.711599 17 1 0 -2.906878 -1.277412 -1.450468 18 6 0 -2.323105 0.715762 -0.805552 19 1 0 -2.849439 1.223305 -1.626325 20 6 0 0.273935 -0.719967 -0.994182 21 1 0 -0.098172 -1.301820 -1.840205 22 6 0 0.338998 0.682788 -0.919133 23 1 0 0.135304 1.372794 -1.742928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720474 0.000000 3 H 3.811787 1.102399 0.000000 4 H 1.102254 3.811422 4.893710 0.000000 5 C 2.526588 1.490032 2.204968 3.512897 0.000000 6 H 3.353563 2.161335 2.473888 4.234143 1.122251 7 H 3.199631 2.117438 2.623582 4.150306 1.126542 8 C 1.489307 2.512216 3.494254 2.198958 1.521818 9 H 2.146629 3.232396 4.092078 2.493844 2.185084 10 H 2.120592 3.304209 4.254649 2.557477 2.163176 11 C 2.809149 3.853155 4.563972 2.880847 3.628782 12 O 3.344191 4.927982 5.713087 3.008206 4.514345 13 C 3.691759 2.877919 3.062505 4.356148 2.914016 14 O 4.712072 3.377581 3.206660 5.447527 3.329612 15 O 3.660825 3.834162 4.280221 3.994524 3.468528 16 C 1.389682 2.396805 3.402992 2.174767 2.881468 17 H 2.167796 3.396885 4.317186 2.520318 3.974687 18 C 2.400446 1.391883 2.171270 3.406424 2.491193 19 H 3.395817 2.175014 2.522342 4.314280 3.472627 20 C 2.204304 2.942165 3.684336 2.595476 3.248774 21 H 2.462594 3.576207 4.341918 2.599160 4.073527 22 C 2.919776 2.172785 2.570963 3.666699 2.801355 23 H 3.680410 2.399576 2.448307 4.472165 3.460011 6 7 8 9 10 6 H 0.000000 7 H 1.799108 0.000000 8 C 2.179119 2.169029 0.000000 9 H 2.303674 2.961780 1.128345 0.000000 10 H 2.835685 2.256478 1.125853 1.807991 0.000000 11 C 3.611715 4.703832 2.936016 2.316659 3.902638 12 O 4.507851 5.505446 3.512345 2.724108 4.255102 13 C 2.447882 3.980034 3.288199 2.954698 4.357274 14 O 2.533261 4.220291 4.048776 3.711366 5.011621 15 O 3.019668 4.536363 3.246387 2.485723 4.225323 16 C 3.868603 3.386476 2.503758 3.370480 3.049106 17 H 4.967897 4.402401 3.485048 4.296371 3.892517 18 C 3.408404 2.931857 2.903224 3.795336 3.564112 19 H 4.322961 3.780277 4.000595 4.886139 4.611576 20 C 3.552466 4.310202 2.817133 2.773747 3.872349 21 H 4.540121 5.048401 3.516205 3.608527 4.454023 22 C 2.904976 3.865274 3.077021 3.151097 4.190067 23 H 3.607764 4.397342 3.975819 4.195838 5.046731 11 12 13 14 15 11 C 0.000000 12 O 1.218798 0.000000 13 C 2.280051 3.406100 0.000000 14 O 3.404163 4.433096 1.220583 0.000000 15 O 1.418071 2.232509 1.424086 2.235896 0.000000 16 C 3.747447 4.463387 4.171480 5.132803 4.532325 17 H 4.422993 4.999675 5.093612 6.109590 5.387973 18 C 4.190902 5.158751 3.818612 4.552286 4.599006 19 H 5.075631 6.070579 4.563512 5.215402 5.479409 20 C 1.469876 2.487067 2.314525 3.524092 2.356663 21 H 2.238454 2.922830 3.344919 4.540354 3.351797 22 C 2.321072 3.528691 1.474005 2.494623 2.365192 23 H 3.319098 4.504548 2.228880 2.933338 3.327957 16 17 18 19 20 16 C 0.000000 17 H 1.099772 0.000000 18 C 1.404014 2.174729 0.000000 19 H 2.174738 2.507550 1.099226 0.000000 20 C 2.637229 3.261367 2.973469 3.732476 0.000000 21 H 2.591433 2.835721 3.176707 3.740518 1.092141 22 C 3.022068 3.828892 2.664729 3.310349 1.406268 23 H 3.385833 4.045243 2.711852 2.990759 2.226991 21 22 23 21 H 0.000000 22 C 2.231180 0.000000 23 H 2.686547 1.093727 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 -1.216317 -1.409787 0.345387 2 6 0 -1.544291 1.261254 -0.053299 3 1 0 -1.519335 2.332797 -0.311092 4 1 0 -0.925805 -2.471194 0.408482 5 6 0 -1.091140 0.916376 1.323620 6 1 0 -0.190841 1.521336 1.611602 7 1 0 -1.913965 1.218713 2.031185 8 6 0 -0.802751 -0.567216 1.501707 9 1 0 0.294463 -0.728501 1.709721 10 1 0 -1.360506 -0.936245 2.407396 11 6 0 1.513194 -1.077033 -0.229384 12 8 0 2.048519 -2.105826 0.145423 13 6 0 1.323623 1.194478 -0.283573 14 8 0 1.663713 2.310002 0.076661 15 8 0 2.105878 0.124091 0.236398 16 6 0 -2.222203 -0.990450 -0.516914 17 1 0 -2.768232 -1.716472 -1.136788 18 6 0 -2.380376 0.386492 -0.741116 19 1 0 -3.038317 0.742597 -1.546473 20 6 0 0.346880 -0.753557 -1.063418 21 1 0 -0.025581 -1.458683 -1.809636 22 6 0 0.243662 0.647584 -1.124572 23 1 0 -0.118448 1.220663 -1.982882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2274874 0.8841261 0.6758882 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0300832855 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999130 -0.030017 -0.010541 0.026948 Ang= -4.78 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) = -0.486760101173E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002920506 0.001626332 0.000489667 2 6 -0.004433549 0.000814258 0.001818852 3 1 0.000254430 -0.000352198 -0.000445974 4 1 -0.000585186 -0.000041734 -0.000857601 5 6 -0.001382205 -0.001777883 -0.001107683 6 1 0.000659636 0.000414783 -0.000325423 7 1 -0.000017920 0.000243429 -0.000072818 8 6 -0.000134446 -0.001131557 0.001683758 9 1 -0.003229069 0.001092398 0.002031663 10 1 0.000445071 -0.000617749 0.000120405 11 6 0.010891448 0.001302136 0.011178489 12 8 0.001993662 -0.005429852 0.000281316 13 6 0.012176703 -0.002992718 0.015147561 14 8 0.001275846 0.000695437 -0.001754856 15 8 -0.009698895 0.004663133 -0.008820228 16 6 0.001942603 0.000745467 0.000669256 17 1 -0.000062587 0.000164480 0.000003450 18 6 0.002302146 -0.001779849 0.002889318 19 1 0.000296799 0.000057005 0.000109462 20 6 -0.006107092 0.005018284 -0.010107246 21 1 -0.000320296 -0.000368378 0.000007380 22 6 -0.001051163 -0.002913533 -0.013311067 23 1 -0.002295431 0.000568310 0.000372319 ------------------------------------------------------------------- Cartesian Forces: Max 0.015147561 RMS 0.004353017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012213275 RMS 0.002013674 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06896 -0.00210 0.00319 0.00751 0.00932 Eigenvalues --- 0.01170 0.01521 0.01744 0.01855 0.02376 Eigenvalues --- 0.02666 0.03027 0.03141 0.03234 0.03301 Eigenvalues --- 0.03814 0.04010 0.04264 0.04283 0.04586 Eigenvalues --- 0.04780 0.05199 0.05488 0.06974 0.07353 Eigenvalues --- 0.07696 0.07935 0.08710 0.09266 0.09601 Eigenvalues --- 0.10964 0.11004 0.11459 0.12783 0.13191 Eigenvalues --- 0.13416 0.14687 0.16297 0.18059 0.24381 Eigenvalues --- 0.29356 0.30304 0.32127 0.32155 0.32327 Eigenvalues --- 0.32687 0.33342 0.33512 0.36341 0.37246 Eigenvalues --- 0.38654 0.38815 0.39236 0.41146 0.41284 Eigenvalues --- 0.43499 0.47733 0.52004 0.67186 0.76096 Eigenvalues --- 0.93440 1.17630 1.32519 Eigenvectors required to have negative eigenvalues: R8 R4 D84 D80 D12 1 0.47932 0.47886 -0.16616 0.16544 -0.16526 D13 D36 D37 D83 D64 1 -0.15977 0.15689 0.15636 0.15440 0.15346 RFO step: Lambda0=4.695343459D-04 Lambda=-5.20986075D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11221739 RMS(Int)= 0.00585175 Iteration 2 RMS(Cart)= 0.00758558 RMS(Int)= 0.00129508 Iteration 3 RMS(Cart)= 0.00003033 RMS(Int)= 0.00129472 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00129472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 -0.00003 0.00000 0.00139 0.00139 2.08435 R2 2.81438 0.00140 0.00000 0.00310 0.00304 2.81742 R3 2.62612 -0.00264 0.00000 0.00811 0.00883 2.63495 R4 4.16553 0.00482 0.00000 -0.11355 -0.11334 4.05219 R5 2.08323 -0.00025 0.00000 -0.00020 -0.00020 2.08303 R6 2.81575 -0.00036 0.00000 -0.00417 -0.00480 2.81095 R7 2.63028 -0.00332 0.00000 0.00308 0.00359 2.63387 R8 4.10597 0.00447 0.00000 0.04543 0.04495 4.15092 R9 2.12075 0.00059 0.00000 0.00301 0.00301 2.12376 R10 2.12886 0.00004 0.00000 -0.00019 -0.00019 2.12867 R11 2.87582 -0.00028 0.00000 0.00137 0.00051 2.87633 R12 2.13226 -0.00277 0.00000 -0.00589 -0.00589 2.12637 R13 2.12755 0.00002 0.00000 -0.00005 -0.00005 2.12751 R14 2.30320 0.00566 0.00000 0.00615 0.00615 2.30934 R15 2.67977 -0.00383 0.00000 -0.03340 -0.03361 2.64616 R16 2.77766 0.01221 0.00000 0.07000 0.06995 2.84761 R17 2.30657 0.00031 0.00000 0.00172 0.00172 2.30829 R18 2.69113 -0.00792 0.00000 -0.05644 -0.05648 2.63465 R19 2.78547 0.01189 0.00000 0.05680 0.05694 2.84241 R20 2.07827 -0.00006 0.00000 0.00001 0.00001 2.07828 R21 2.65320 -0.00233 0.00000 -0.01758 -0.01626 2.63694 R22 2.07724 -0.00020 0.00000 0.00085 0.00085 2.07808 R23 2.06385 0.00030 0.00000 -0.00087 -0.00087 2.06298 R24 2.65746 0.00026 0.00000 0.01574 0.01544 2.67291 R25 2.06684 0.00051 0.00000 -0.00378 -0.00378 2.06306 A1 2.01213 -0.00001 0.00000 0.01588 0.01512 2.02726 A2 2.11397 -0.00012 0.00000 -0.02530 -0.02478 2.08919 A3 1.70757 -0.00038 0.00000 -0.02511 -0.02345 1.68412 A4 2.10837 -0.00011 0.00000 -0.00762 -0.00871 2.09966 A5 1.70204 0.00364 0.00000 0.04275 0.04196 1.74400 A6 1.59770 -0.00243 0.00000 0.03203 0.03075 1.62844 A7 2.01993 0.00040 0.00000 0.00125 0.00036 2.02030 A8 2.10473 0.00050 0.00000 0.00111 0.00121 2.10593 A9 1.71187 -0.00093 0.00000 -0.00002 0.00163 1.71350 A10 2.08733 -0.00109 0.00000 -0.00079 0.00023 2.08756 A11 1.71124 0.00352 0.00000 0.05689 0.05608 1.76732 A12 1.64401 -0.00204 0.00000 -0.05843 -0.06022 1.58379 A13 1.93514 -0.00020 0.00000 -0.00638 -0.00567 1.92947 A14 1.87146 -0.00082 0.00000 0.00477 0.00485 1.87631 A15 1.97296 0.00092 0.00000 0.01238 0.01079 1.98376 A16 1.85470 0.00024 0.00000 -0.01226 -0.01246 1.84224 A17 1.92140 -0.00034 0.00000 -0.00859 -0.00879 1.91261 A18 1.90344 0.00016 0.00000 0.00927 0.01031 1.91375 A19 1.99112 -0.00175 0.00000 -0.01724 -0.01789 1.97322 A20 1.90953 0.00190 0.00000 0.02215 0.02216 1.93169 A21 1.87714 0.00027 0.00000 -0.00890 -0.00850 1.86864 A22 1.92325 -0.00065 0.00000 -0.01020 -0.01040 1.91285 A23 1.89632 0.00134 0.00000 0.01415 0.01479 1.91110 A24 1.86145 -0.00108 0.00000 0.00114 0.00107 1.86253 A25 2.01571 0.00210 0.00000 0.01910 0.01944 2.03516 A26 2.35855 0.00064 0.00000 -0.01492 -0.01455 2.34400 A27 1.90880 -0.00273 0.00000 -0.00356 -0.00511 1.90369 A28 2.01100 0.00144 0.00000 0.04462 0.04504 2.05604 A29 2.36260 0.00032 0.00000 -0.03032 -0.02989 2.33271 A30 1.90912 -0.00173 0.00000 -0.01380 -0.01478 1.89434 A31 1.86202 0.00673 0.00000 0.04211 0.04023 1.90226 A32 2.10588 0.00009 0.00000 0.00267 0.00319 2.10907 A33 2.06754 0.00023 0.00000 -0.00485 -0.00587 2.06166 A34 2.09612 -0.00026 0.00000 0.00260 0.00292 2.09904 A35 2.05983 0.00112 0.00000 -0.00140 -0.00250 2.05733 A36 2.11530 -0.00081 0.00000 -0.00395 -0.00339 2.11191 A37 2.09687 -0.00030 0.00000 0.00606 0.00644 2.10331 A38 1.70574 0.00168 0.00000 -0.01248 -0.01035 1.69540 A39 1.57342 -0.00077 0.00000 0.01737 0.01932 1.59274 A40 1.84664 -0.00011 0.00000 0.02761 0.02211 1.86875 A41 2.11322 0.00055 0.00000 0.01478 0.01412 2.12734 A42 1.87778 -0.00138 0.00000 -0.03004 -0.02888 1.84890 A43 2.20005 0.00059 0.00000 0.00045 -0.00008 2.19996 A44 1.78934 0.00160 0.00000 -0.12313 -0.12123 1.66811 A45 1.89691 -0.00117 0.00000 -0.01421 -0.02103 1.87588 A46 1.53728 -0.00049 0.00000 0.02587 0.02890 1.56618 A47 1.86616 -0.00091 0.00000 0.00906 0.00619 1.87234 A48 2.08968 0.00040 0.00000 0.02264 0.02105 2.11073 A49 2.19012 0.00068 0.00000 0.02456 0.02354 2.21367 D1 3.03854 -0.00016 0.00000 -0.03525 -0.03569 3.00284 D2 0.87533 0.00048 0.00000 -0.02653 -0.02600 0.84933 D3 -1.14010 0.00063 0.00000 -0.03453 -0.03411 -1.17421 D4 -0.42971 -0.00093 0.00000 -0.09514 -0.09533 -0.52504 D5 -2.59291 -0.00029 0.00000 -0.08641 -0.08564 -2.67855 D6 1.67485 -0.00014 0.00000 -0.09442 -0.09375 1.58109 D7 1.25159 -0.00159 0.00000 -0.03256 -0.03502 1.21658 D8 -0.91161 -0.00095 0.00000 -0.02383 -0.02533 -0.93694 D9 -2.92704 -0.00080 0.00000 -0.03184 -0.03344 -2.96048 D10 0.02806 0.00044 0.00000 0.00261 0.00311 0.03118 D11 -2.93689 0.00009 0.00000 -0.00027 0.00127 -2.93562 D12 -2.76778 0.00124 0.00000 0.05808 0.05727 -2.71051 D13 0.55046 0.00089 0.00000 0.05520 0.05543 0.60588 D14 1.77535 -0.00153 0.00000 -0.01053 -0.00931 1.76604 D15 -1.18960 -0.00188 0.00000 -0.01341 -0.01116 -1.20076 D16 -1.06936 -0.00107 0.00000 -0.19039 -0.19045 -1.25981 D17 1.04982 -0.00050 0.00000 -0.17370 -0.17402 0.87580 D18 -3.00346 -0.00017 0.00000 -0.16082 -0.16121 3.11851 D19 0.97166 -0.00036 0.00000 -0.16999 -0.17108 0.80058 D20 3.09084 0.00022 0.00000 -0.15331 -0.15465 2.93619 D21 -0.96244 0.00055 0.00000 -0.14043 -0.14184 -1.10428 D22 3.08958 -0.00047 0.00000 -0.16747 -0.16764 2.92194 D23 -1.07442 0.00010 0.00000 -0.15078 -0.15121 -1.22563 D24 1.15548 0.00043 0.00000 -0.13790 -0.13840 1.01707 D25 -0.71266 -0.00014 0.00000 -0.03693 -0.03715 -0.74981 D26 1.30496 -0.00043 0.00000 -0.05220 -0.05220 1.25276 D27 -2.87988 -0.00022 0.00000 -0.02994 -0.02920 -2.90908 D28 2.82269 0.00022 0.00000 -0.04132 -0.04220 2.78050 D29 -1.44287 -0.00007 0.00000 -0.05659 -0.05725 -1.50012 D30 0.65548 0.00014 0.00000 -0.03433 -0.03425 0.62123 D31 1.08587 0.00077 0.00000 -0.00662 -0.00491 1.08096 D32 3.10350 0.00047 0.00000 -0.02188 -0.01997 3.08353 D33 -1.08134 0.00068 0.00000 0.00037 0.00303 -1.07831 D34 2.97176 -0.00030 0.00000 -0.01237 -0.01348 2.95829 D35 -0.00984 -0.00038 0.00000 -0.01799 -0.01804 -0.02788 D36 -0.58298 -0.00072 0.00000 -0.00776 -0.00838 -0.59136 D37 2.71860 -0.00081 0.00000 -0.01338 -0.01294 2.70566 D38 1.19231 0.00196 0.00000 0.02365 0.02125 1.21356 D39 -1.78929 0.00188 0.00000 0.01803 0.01668 -1.77260 D40 1.28305 0.00051 0.00000 -0.10538 -0.10606 1.17699 D41 -3.02884 -0.00022 0.00000 -0.15747 -0.15581 3.09853 D42 -0.81231 0.00007 0.00000 -0.12375 -0.12377 -0.93607 D43 -0.76910 -0.00051 0.00000 -0.11999 -0.12103 -0.89013 D44 1.20219 -0.00124 0.00000 -0.17208 -0.17078 1.03141 D45 -2.86446 -0.00095 0.00000 -0.13835 -0.13873 -3.00320 D46 -2.87565 0.00043 0.00000 -0.11666 -0.11628 -2.99193 D47 -0.90436 -0.00030 0.00000 -0.16874 -0.16603 -1.07039 D48 1.31217 -0.00001 0.00000 -0.13502 -0.13398 1.17819 D49 -0.14988 0.00039 0.00000 0.08006 0.08028 -0.06959 D50 2.00594 0.00112 0.00000 0.08864 0.08835 2.09429 D51 -2.24369 0.00023 0.00000 0.09249 0.09229 -2.15140 D52 -2.32459 0.00024 0.00000 0.08591 0.08658 -2.23800 D53 -0.16878 0.00097 0.00000 0.09450 0.09465 -0.07412 D54 1.86478 0.00008 0.00000 0.09834 0.09859 1.96337 D55 1.93009 0.00006 0.00000 0.10020 0.10067 2.03076 D56 -2.19728 0.00078 0.00000 0.10878 0.10874 -2.08855 D57 -0.16372 -0.00011 0.00000 0.11263 0.11267 -0.05105 D58 -3.11974 -0.00020 0.00000 -0.11730 -0.11814 3.04531 D59 0.00784 0.00027 0.00000 -0.08046 -0.08047 -0.07264 D60 1.23292 0.00053 0.00000 0.05307 0.05552 1.28845 D61 -0.42290 0.00030 0.00000 0.03744 0.03640 -0.38650 D62 3.14149 0.00070 0.00000 0.07042 0.06834 -3.07336 D63 -1.89073 -0.00009 0.00000 0.00550 0.00804 -1.88269 D64 2.73663 -0.00031 0.00000 -0.01012 -0.01108 2.72554 D65 0.01783 0.00009 0.00000 0.02285 0.02085 0.03868 D66 3.08427 0.00038 0.00000 0.12168 0.12142 -3.07749 D67 -0.02977 -0.00040 0.00000 0.10764 0.10682 0.07704 D68 -1.07108 -0.00156 0.00000 -0.18030 -0.18220 -1.25328 D69 -3.06498 -0.00060 0.00000 -0.11453 -0.11284 3.10536 D70 0.58713 -0.00108 0.00000 -0.21649 -0.21649 0.37064 D71 2.03504 -0.00055 0.00000 -0.16038 -0.16254 1.87250 D72 0.04114 0.00041 0.00000 -0.09461 -0.09319 -0.05205 D73 -2.58994 -0.00007 0.00000 -0.19657 -0.19683 -2.78677 D74 -0.03364 0.00040 0.00000 0.00146 0.00145 -0.03220 D75 2.94971 0.00043 0.00000 0.00607 0.00505 2.95476 D76 -2.99961 0.00001 0.00000 -0.00142 -0.00042 -3.00003 D77 -0.01626 0.00004 0.00000 0.00320 0.00318 -0.01307 D78 -0.14560 0.00022 0.00000 0.17252 0.17210 0.02650 D79 1.77437 0.00110 0.00000 0.02928 0.02900 1.80338 D80 -1.91536 0.00146 0.00000 0.13764 0.13916 -1.77620 D81 -1.95507 -0.00110 0.00000 0.18656 0.18601 -1.76906 D82 -0.03510 -0.00022 0.00000 0.04332 0.04291 0.00782 D83 2.55836 0.00014 0.00000 0.15167 0.15307 2.71143 D84 1.63619 -0.00062 0.00000 0.21779 0.21576 1.85195 D85 -2.72702 0.00026 0.00000 0.07455 0.07266 -2.65436 D86 -0.13357 0.00062 0.00000 0.18290 0.18282 0.04925 Item Value Threshold Converged? Maximum Force 0.012213 0.000450 NO RMS Force 0.002014 0.000300 NO Maximum Displacement 0.555623 0.001800 NO RMS Displacement 0.112840 0.001200 NO Predicted change in Energy=-5.044045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.485081 -1.303172 0.130751 2 6 0 -1.406501 1.400233 0.105322 3 1 0 -1.197698 2.478115 0.007244 4 1 0 -1.362130 -2.395547 0.040276 5 6 0 -1.149520 0.811558 1.446982 6 1 0 -0.180961 1.196224 1.867635 7 1 0 -1.951688 1.189036 2.141899 8 6 0 -1.140359 -0.710484 1.454653 9 1 0 -0.137485 -1.080109 1.806451 10 1 0 -1.901690 -1.087129 2.193574 11 6 0 1.280972 -1.178524 0.057094 12 8 0 1.699954 -2.252086 0.463699 13 6 0 1.352802 1.093152 -0.040716 14 8 0 1.797464 2.185249 0.278110 15 8 0 1.849935 -0.029457 0.619884 16 6 0 -2.340737 -0.629742 -0.740209 17 1 0 -2.918286 -1.177592 -1.499028 18 6 0 -2.286565 0.764325 -0.768601 19 1 0 -2.809401 1.327463 -1.555240 20 6 0 0.268755 -0.768818 -0.981307 21 1 0 -0.018752 -1.431862 -1.799524 22 6 0 0.314109 0.644001 -1.031581 23 1 0 0.030205 1.278393 -1.873490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.704666 0.000000 3 H 3.794203 1.102293 0.000000 4 H 1.102990 3.796597 4.876548 0.000000 5 C 2.513394 1.487490 2.202857 3.508497 0.000000 6 H 3.311265 2.156226 2.477509 4.199431 1.123843 7 H 3.236285 2.118839 2.605183 4.196861 1.126443 8 C 1.490915 2.519256 3.502206 2.211127 1.522089 9 H 2.161883 3.264404 4.125792 2.519823 2.175279 10 H 2.115531 3.285267 4.241063 2.576776 2.174437 11 C 2.769839 3.724892 4.417839 2.909883 3.435041 12 O 3.340020 4.808110 5.565927 3.094548 4.297937 13 C 3.718245 2.780175 2.902666 4.421362 2.924748 14 O 4.792275 3.303255 3.021611 5.569856 3.455141 15 O 3.603322 3.593489 3.993910 4.031339 3.223062 16 C 1.394356 2.389251 3.394703 2.164462 2.877525 17 H 2.173943 3.391845 4.312015 2.504894 3.970419 18 C 2.392856 1.393784 2.173625 3.390230 2.490765 19 H 3.393616 2.175061 2.522488 4.301287 3.469106 20 C 2.144329 2.948224 3.697336 2.519855 3.225783 21 H 2.427477 3.684433 4.465675 2.473504 4.105043 22 C 2.894751 2.196573 2.593972 3.632838 2.883324 23 H 3.602437 2.448400 2.546417 4.370233 3.554605 6 7 8 9 10 6 H 0.000000 7 H 1.791856 0.000000 8 C 2.174059 2.176865 0.000000 9 H 2.277570 2.924531 1.125229 0.000000 10 H 2.877647 2.277301 1.125829 1.806193 0.000000 11 C 3.324866 4.516841 2.834621 2.254320 3.834350 12 O 4.171297 5.290763 3.380223 2.559824 4.161902 13 C 2.450480 3.961396 3.421269 3.218081 4.509700 14 O 2.723770 4.303753 4.289560 4.091750 5.297283 15 O 2.680245 4.272423 3.178442 2.541978 4.203554 16 C 3.847030 3.430140 2.502968 3.397444 3.001507 17 H 4.945945 4.448774 3.479001 4.320711 3.831051 18 C 3.401447 2.960326 2.903741 3.827712 3.514327 19 H 4.317637 3.797850 3.999798 4.923058 4.550582 20 C 3.490000 4.303252 2.814766 2.834348 3.859018 21 H 4.514555 5.112746 3.516825 3.625036 4.428220 22 C 2.992573 3.937242 3.182996 3.351256 4.278808 23 H 3.747980 4.478753 4.049986 4.374085 5.086150 11 12 13 14 15 11 C 0.000000 12 O 1.222051 0.000000 13 C 2.274915 3.400819 0.000000 14 O 3.410364 4.442285 1.221495 0.000000 15 O 1.400288 2.233152 1.394197 2.241537 0.000000 16 C 3.748817 4.517585 4.135201 5.107432 4.446564 17 H 4.478313 5.131761 5.052242 6.058483 5.342652 18 C 4.145330 5.148751 3.725981 4.449036 4.434932 19 H 5.060706 6.101112 4.435383 5.031916 5.318065 20 C 1.506890 2.517232 2.350915 3.556627 2.368670 21 H 2.280459 2.957853 3.369016 4.549583 3.363372 22 C 2.332731 3.541716 1.504138 2.508202 2.353645 23 H 3.365711 4.551351 2.267739 2.928306 3.352433 16 17 18 19 20 16 C 0.000000 17 H 1.099776 0.000000 18 C 1.395409 2.168787 0.000000 19 H 2.171307 2.508050 1.099674 0.000000 20 C 2.624294 3.254591 2.987546 3.768134 0.000000 21 H 2.675287 2.926132 3.320997 3.932083 1.091681 22 C 2.958974 3.739664 2.616705 3.240009 1.414441 23 H 3.247564 3.855604 2.617722 2.857806 2.245878 21 22 23 21 H 0.000000 22 C 2.238246 0.000000 23 H 2.711706 1.091726 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 -1.321688 -1.367607 0.112261 2 6 0 -1.358804 1.335847 0.184185 3 1 0 -1.206160 2.424834 0.107649 4 1 0 -1.163184 -2.449511 -0.032471 5 6 0 -0.942268 0.713558 1.469441 6 1 0 0.047213 1.127055 1.805554 7 1 0 -1.684548 1.030076 2.255386 8 6 0 -0.868970 -0.805860 1.416988 9 1 0 0.179033 -1.141498 1.651887 10 1 0 -1.534762 -1.241904 2.213278 11 6 0 1.414886 -1.115105 -0.233299 12 8 0 1.917448 -2.181922 0.087237 13 6 0 1.381679 1.159510 -0.249440 14 8 0 1.810602 2.259025 0.065431 15 8 0 1.989820 0.038520 0.313882 16 6 0 -2.288878 -0.704087 -0.641737 17 1 0 -2.917350 -1.251107 -1.359581 18 6 0 -2.296006 0.691152 -0.621205 19 1 0 -2.919216 1.256756 -1.329007 20 6 0 0.286027 -0.716215 -1.148329 21 1 0 -0.055411 -1.363034 -1.958770 22 6 0 0.267126 0.698100 -1.147941 23 1 0 -0.127198 1.347589 -1.931866 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2129116 0.9037765 0.6911269 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2063316116 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998344 -0.047397 -0.002547 0.032506 Ang= -6.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481147978593E-01 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690855 -0.003000884 -0.000762796 2 6 -0.002400250 0.000950903 -0.002141774 3 1 0.000563098 -0.000271201 -0.000643548 4 1 -0.000420064 -0.000240683 0.001562689 5 6 0.001722295 -0.000154828 0.002133509 6 1 0.001007329 0.000424400 -0.000786902 7 1 -0.000824552 -0.000652643 -0.000712674 8 6 -0.002804249 0.000741783 -0.001428816 9 1 -0.002861462 -0.000794745 0.002103807 10 1 0.000501678 0.000458370 0.000493083 11 6 -0.006836141 -0.007640390 -0.016443248 12 8 -0.001605113 0.003745735 -0.000189178 13 6 -0.016254687 0.005212473 -0.015069240 14 8 0.000897155 -0.003580960 0.000977437 15 8 0.012775461 -0.001860821 0.009726450 16 6 -0.000985148 -0.001647624 -0.000432532 17 1 0.000332087 -0.000225790 0.000154957 18 6 -0.000985435 0.002475596 0.001844855 19 1 0.000402733 -0.000039400 0.000080874 20 6 0.009420323 0.009558184 0.010389819 21 1 0.001322860 -0.000494404 0.001041847 22 6 0.006570593 -0.002039243 0.007812359 23 1 0.001152345 -0.000923827 0.000289021 ------------------------------------------------------------------- Cartesian Forces: Max 0.016443248 RMS 0.004909506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011309118 RMS 0.002066090 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06868 -0.00019 0.00205 0.00772 0.00892 Eigenvalues --- 0.01166 0.01522 0.01747 0.01940 0.02319 Eigenvalues --- 0.02553 0.03057 0.03158 0.03236 0.03293 Eigenvalues --- 0.03816 0.03903 0.04239 0.04346 0.04573 Eigenvalues --- 0.04826 0.05246 0.05517 0.06984 0.07358 Eigenvalues --- 0.07710 0.08413 0.08777 0.09317 0.09582 Eigenvalues --- 0.10720 0.10979 0.11467 0.12928 0.13290 Eigenvalues --- 0.14262 0.14795 0.16002 0.18126 0.24885 Eigenvalues --- 0.29384 0.30293 0.32128 0.32147 0.32244 Eigenvalues --- 0.32693 0.33112 0.33505 0.36369 0.37269 Eigenvalues --- 0.38579 0.38823 0.39226 0.41148 0.41298 Eigenvalues --- 0.43292 0.47702 0.51866 0.67231 0.76086 Eigenvalues --- 0.93385 1.17614 1.32132 Eigenvectors required to have negative eigenvalues: R4 R8 D12 D84 D37 1 -0.48110 -0.47530 0.17004 0.16381 -0.16128 D13 D80 D36 D30 D64 1 0.16125 -0.15946 -0.15908 0.15683 -0.15485 RFO step: Lambda0=4.205289214D-05 Lambda=-4.46867505D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.968 Iteration 1 RMS(Cart)= 0.09866165 RMS(Int)= 0.00821471 Iteration 2 RMS(Cart)= 0.00936362 RMS(Int)= 0.00171349 Iteration 3 RMS(Cart)= 0.00010692 RMS(Int)= 0.00170995 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00170995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08435 0.00006 0.00000 0.00130 0.00130 2.08565 R2 2.81742 0.00070 0.00000 0.00423 0.00515 2.82257 R3 2.63495 -0.00015 0.00000 0.00363 0.00291 2.63786 R4 4.05219 0.00635 0.00000 -0.01934 -0.01900 4.03320 R5 2.08303 -0.00010 0.00000 -0.00251 -0.00251 2.08052 R6 2.81095 0.00113 0.00000 0.00183 0.00208 2.81303 R7 2.63387 -0.00168 0.00000 0.00225 0.00152 2.63539 R8 4.15092 0.00176 0.00000 0.06226 0.06194 4.21286 R9 2.12376 0.00072 0.00000 0.00324 0.00324 2.12700 R10 2.12867 -0.00007 0.00000 0.00127 0.00127 2.12994 R11 2.87633 0.00080 0.00000 0.00377 0.00525 2.88158 R12 2.12637 -0.00163 0.00000 -0.00641 -0.00641 2.11997 R13 2.12751 -0.00017 0.00000 -0.00012 -0.00012 2.12739 R14 2.30934 -0.00390 0.00000 -0.00767 -0.00767 2.30168 R15 2.64616 0.00514 0.00000 0.04136 0.04067 2.68683 R16 2.84761 -0.01050 0.00000 -0.05595 -0.05538 2.79223 R17 2.30829 -0.00262 0.00000 -0.00251 -0.00251 2.30578 R18 2.63465 0.00844 0.00000 0.06644 0.06556 2.70021 R19 2.84241 -0.01131 0.00000 -0.08304 -0.08301 2.75940 R20 2.07828 -0.00017 0.00000 -0.00084 -0.00084 2.07743 R21 2.63694 0.00046 0.00000 0.00936 0.00782 2.64476 R22 2.07808 -0.00027 0.00000 -0.00146 -0.00146 2.07662 R23 2.06298 -0.00083 0.00000 0.00694 0.00694 2.06992 R24 2.67291 -0.00361 0.00000 -0.02608 -0.02500 2.64790 R25 2.06306 -0.00106 0.00000 -0.00468 -0.00468 2.05838 A1 2.02726 0.00016 0.00000 0.00351 0.00345 2.03071 A2 2.08919 -0.00010 0.00000 -0.01844 -0.02124 2.06795 A3 1.68412 0.00099 0.00000 0.02989 0.03219 1.71631 A4 2.09966 -0.00050 0.00000 -0.01179 -0.01134 2.08832 A5 1.74400 0.00105 0.00000 -0.01756 -0.01929 1.72471 A6 1.62844 -0.00088 0.00000 0.05525 0.05474 1.68318 A7 2.02030 0.00070 0.00000 -0.00195 -0.00166 2.01864 A8 2.10593 -0.00051 0.00000 0.01787 0.01697 2.12290 A9 1.71350 -0.00064 0.00000 0.01117 0.01363 1.72713 A10 2.08756 -0.00031 0.00000 -0.01467 -0.01378 2.07378 A11 1.76732 0.00094 0.00000 0.03455 0.03086 1.79818 A12 1.58379 -0.00003 0.00000 -0.04699 -0.04661 1.53719 A13 1.92947 -0.00007 0.00000 -0.01740 -0.01693 1.91254 A14 1.87631 -0.00066 0.00000 -0.02334 -0.02304 1.85327 A15 1.98376 0.00009 0.00000 0.01139 0.00995 1.99371 A16 1.84224 0.00062 0.00000 0.02480 0.02443 1.86666 A17 1.91261 0.00025 0.00000 0.01318 0.01309 1.92570 A18 1.91375 -0.00021 0.00000 -0.00829 -0.00729 1.90646 A19 1.97322 -0.00046 0.00000 -0.00833 -0.00875 1.96448 A20 1.93169 0.00046 0.00000 0.01609 0.01618 1.94787 A21 1.86864 0.00079 0.00000 0.01393 0.01412 1.88276 A22 1.91285 0.00001 0.00000 0.00178 0.00143 1.91427 A23 1.91110 0.00025 0.00000 0.00422 0.00487 1.91597 A24 1.86253 -0.00107 0.00000 -0.02890 -0.02900 1.83352 A25 2.03516 -0.00160 0.00000 -0.02652 -0.02843 2.00673 A26 2.34400 -0.00001 0.00000 0.01876 0.01680 2.36081 A27 1.90369 0.00161 0.00000 0.00997 0.01022 1.91391 A28 2.05604 -0.00455 0.00000 -0.03470 -0.03518 2.02086 A29 2.33271 0.00183 0.00000 0.02304 0.02245 2.35516 A30 1.89434 0.00274 0.00000 0.01214 0.01265 1.90699 A31 1.90226 -0.00766 0.00000 -0.04933 -0.04908 1.85318 A32 2.10907 -0.00044 0.00000 -0.00441 -0.00479 2.10428 A33 2.06166 0.00021 0.00000 0.00922 0.00883 2.07049 A34 2.09904 0.00022 0.00000 0.00304 0.00249 2.10153 A35 2.05733 0.00017 0.00000 -0.00804 -0.00789 2.04943 A36 2.11191 -0.00030 0.00000 0.00039 0.00037 2.11229 A37 2.10331 0.00003 0.00000 0.00719 0.00688 2.11019 A38 1.69540 0.00244 0.00000 0.14334 0.14633 1.84172 A39 1.59274 -0.00075 0.00000 -0.02534 -0.02030 1.57244 A40 1.86875 -0.00046 0.00000 -0.02065 -0.02838 1.84037 A41 2.12734 -0.00358 0.00000 -0.06009 -0.06276 2.06458 A42 1.84890 0.00296 0.00000 0.01120 0.01086 1.85976 A43 2.19996 -0.00004 0.00000 0.00555 0.00476 2.20472 A44 1.66811 0.00168 0.00000 -0.04928 -0.04623 1.62188 A45 1.87588 0.00090 0.00000 0.02366 0.01816 1.89404 A46 1.56618 -0.00143 0.00000 -0.09083 -0.08753 1.47865 A47 1.87234 0.00039 0.00000 0.01754 0.01666 1.88900 A48 2.11073 -0.00100 0.00000 0.06390 0.05824 2.16897 A49 2.21367 0.00017 0.00000 -0.02480 -0.02715 2.18652 D1 3.00284 -0.00004 0.00000 0.06871 0.06835 3.07119 D2 0.84933 -0.00006 0.00000 0.06028 0.06065 0.90998 D3 -1.17421 0.00053 0.00000 0.07832 0.07860 -1.09560 D4 -0.52504 -0.00127 0.00000 -0.00876 -0.00904 -0.53408 D5 -2.67855 -0.00129 0.00000 -0.01720 -0.01674 -2.69529 D6 1.58109 -0.00070 0.00000 0.00084 0.00121 1.58231 D7 1.21658 -0.00180 0.00000 0.04282 0.04084 1.25741 D8 -0.93694 -0.00182 0.00000 0.03439 0.03314 -0.90380 D9 -2.96048 -0.00123 0.00000 0.05243 0.05109 -2.90938 D10 0.03118 -0.00050 0.00000 -0.00216 -0.00147 0.02971 D11 -2.93562 -0.00047 0.00000 -0.05316 -0.05096 -2.98658 D12 -2.71051 0.00072 0.00000 0.07317 0.07208 -2.63843 D13 0.60588 0.00075 0.00000 0.02218 0.02260 0.62848 D14 1.76604 0.00013 0.00000 0.06220 0.06373 1.82976 D15 -1.20076 0.00016 0.00000 0.01120 0.01424 -1.18652 D16 -1.25981 0.00332 0.00000 -0.10851 -0.10744 -1.36725 D17 0.87580 -0.00018 0.00000 -0.15841 -0.15745 0.71835 D18 3.11851 -0.00065 0.00000 -0.16841 -0.16703 2.95148 D19 0.80058 0.00397 0.00000 -0.10102 -0.10012 0.70046 D20 2.93619 0.00048 0.00000 -0.15092 -0.15014 2.78605 D21 -1.10428 0.00001 0.00000 -0.16092 -0.15972 -1.26400 D22 2.92194 0.00343 0.00000 -0.10294 -0.10227 2.81967 D23 -1.22563 -0.00006 0.00000 -0.15285 -0.15229 -1.37792 D24 1.01707 -0.00054 0.00000 -0.16285 -0.16187 0.85521 D25 -0.74981 0.00001 0.00000 0.04733 0.04715 -0.70266 D26 1.25276 0.00034 0.00000 0.05471 0.05486 1.30762 D27 -2.90908 -0.00034 0.00000 0.03498 0.03573 -2.87335 D28 2.78050 0.00045 0.00000 0.03980 0.03910 2.81960 D29 -1.50012 0.00078 0.00000 0.04718 0.04681 -1.45331 D30 0.62123 0.00011 0.00000 0.02745 0.02768 0.64891 D31 1.08096 0.00001 0.00000 0.07870 0.07979 1.16075 D32 3.08353 0.00034 0.00000 0.08608 0.08749 -3.11216 D33 -1.07831 -0.00033 0.00000 0.06635 0.06837 -1.00994 D34 2.95829 -0.00075 0.00000 -0.01793 -0.01931 2.93898 D35 -0.02788 -0.00011 0.00000 -0.01530 -0.01533 -0.04320 D36 -0.59136 -0.00094 0.00000 -0.01496 -0.01551 -0.60687 D37 2.70566 -0.00030 0.00000 -0.01234 -0.01153 2.69413 D38 1.21356 0.00008 0.00000 -0.00468 -0.00836 1.20520 D39 -1.77260 0.00072 0.00000 -0.00205 -0.00438 -1.77698 D40 1.17699 -0.00104 0.00000 -0.17406 -0.17307 1.00391 D41 3.09853 0.00020 0.00000 -0.16837 -0.16891 2.92962 D42 -0.93607 0.00004 0.00000 -0.22562 -0.22706 -1.16314 D43 -0.89013 -0.00183 0.00000 -0.18476 -0.18473 -1.07487 D44 1.03141 -0.00059 0.00000 -0.17908 -0.18056 0.85084 D45 -3.00320 -0.00075 0.00000 -0.23632 -0.23872 3.04127 D46 -2.99193 -0.00163 0.00000 -0.16303 -0.16270 3.12855 D47 -1.07039 -0.00039 0.00000 -0.15735 -0.15854 -1.22893 D48 1.17819 -0.00055 0.00000 -0.21459 -0.21669 0.96150 D49 -0.06959 0.00102 0.00000 -0.01214 -0.01198 -0.08157 D50 2.09429 0.00129 0.00000 0.00418 0.00386 2.09815 D51 -2.15140 0.00015 0.00000 -0.02727 -0.02750 -2.17890 D52 -2.23800 0.00085 0.00000 -0.00777 -0.00722 -2.24522 D53 -0.07412 0.00113 0.00000 0.00854 0.00862 -0.06550 D54 1.96337 -0.00002 0.00000 -0.02290 -0.02274 1.94063 D55 2.03076 0.00009 0.00000 -0.04035 -0.04003 1.99073 D56 -2.08855 0.00036 0.00000 -0.02404 -0.02419 -2.11274 D57 -0.05105 -0.00078 0.00000 -0.05548 -0.05555 -0.10660 D58 3.04531 0.00072 0.00000 0.09073 0.09016 3.13547 D59 -0.07264 0.00035 0.00000 0.01136 0.01289 -0.05975 D60 1.28845 -0.00071 0.00000 -0.12164 -0.12196 1.16648 D61 -0.38650 -0.00069 0.00000 -0.17147 -0.16983 -0.55634 D62 -3.07336 0.00036 0.00000 -0.09086 -0.09253 3.11729 D63 -1.88269 -0.00027 0.00000 -0.02340 -0.02334 -1.90603 D64 2.72554 -0.00025 0.00000 -0.07323 -0.07121 2.65433 D65 0.03868 0.00080 0.00000 0.00738 0.00610 0.04478 D66 -3.07749 0.00065 0.00000 0.01009 0.00596 -3.07153 D67 0.07704 -0.00094 0.00000 -0.02267 -0.02444 0.05260 D68 -1.25328 0.00084 0.00000 -0.00379 -0.00608 -1.25936 D69 3.10536 -0.00082 0.00000 -0.01483 -0.01173 3.09363 D70 0.37064 0.00005 0.00000 -0.13189 -0.13594 0.23471 D71 1.87250 0.00273 0.00000 0.03563 0.03195 1.90444 D72 -0.05205 0.00106 0.00000 0.02459 0.02630 -0.02575 D73 -2.78677 0.00193 0.00000 -0.09247 -0.09791 -2.88467 D74 -0.03220 0.00054 0.00000 -0.00636 -0.00642 -0.03861 D75 2.95476 -0.00013 0.00000 -0.00960 -0.01099 2.94377 D76 -3.00003 0.00064 0.00000 -0.05627 -0.05506 -3.05510 D77 -0.01307 -0.00003 0.00000 -0.05951 -0.05964 -0.07271 D78 0.02650 0.00024 0.00000 0.17625 0.17545 0.20195 D79 1.80338 0.00261 0.00000 0.13709 0.13720 1.94058 D80 -1.77620 0.00132 0.00000 0.29094 0.28894 -1.48725 D81 -1.76906 -0.00342 0.00000 0.02076 0.01926 -1.74980 D82 0.00782 -0.00105 0.00000 -0.01840 -0.01899 -0.01117 D83 2.71143 -0.00234 0.00000 0.13546 0.13276 2.84419 D84 1.85195 -0.00116 0.00000 0.12802 0.12750 1.97945 D85 -2.65436 0.00121 0.00000 0.08886 0.08925 -2.56511 D86 0.04925 -0.00008 0.00000 0.24271 0.24100 0.29025 Item Value Threshold Converged? Maximum Force 0.011309 0.000450 NO RMS Force 0.002066 0.000300 NO Maximum Displacement 0.462797 0.001800 NO RMS Displacement 0.102865 0.001200 NO Predicted change in Energy=-2.990296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.515895 -1.293846 0.079374 2 6 0 -1.359120 1.411503 0.162058 3 1 0 -1.088148 2.477527 0.114207 4 1 0 -1.482394 -2.390350 -0.041732 5 6 0 -1.169774 0.757067 1.485601 6 1 0 -0.211349 1.119054 1.951723 7 1 0 -2.011804 1.122117 2.139904 8 6 0 -1.194016 -0.766908 1.439407 9 1 0 -0.219250 -1.171943 1.819273 10 1 0 -1.971263 -1.157349 2.154105 11 6 0 1.381892 -1.123087 0.082738 12 8 0 1.813359 -2.135828 0.603990 13 6 0 1.332290 1.140440 -0.180756 14 8 0 1.757821 2.263803 0.033208 15 8 0 1.960789 0.087495 0.552742 16 6 0 -2.341571 -0.555179 -0.769836 17 1 0 -2.964441 -1.059803 -1.522108 18 6 0 -2.247647 0.841055 -0.748976 19 1 0 -2.736853 1.451245 -1.520940 20 6 0 0.320396 -0.818203 -0.898856 21 1 0 0.101632 -1.560291 -1.674259 22 6 0 0.309782 0.574130 -1.055967 23 1 0 -0.157093 1.110578 -1.881021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711149 0.000000 3 H 3.795713 1.100965 0.000000 4 H 1.103680 3.809306 4.886305 0.000000 5 C 2.510681 1.488592 2.201674 3.512366 0.000000 6 H 3.321087 2.146114 2.447590 4.231469 1.125558 7 H 3.213812 2.102764 2.606478 4.168601 1.127115 8 C 1.493640 2.530683 3.506241 2.216415 1.524868 9 H 2.173338 3.274119 4.120785 2.558004 2.176216 10 H 2.128497 3.307865 4.260681 2.565342 2.180429 11 C 2.902816 3.734111 4.366522 3.134579 3.466122 12 O 3.473915 4.779485 5.471899 3.368045 4.247959 13 C 3.755739 2.726662 2.780886 4.517549 3.030519 14 O 4.834896 3.233935 2.855132 5.671486 3.598681 15 O 3.770877 3.595473 3.898793 4.283530 3.334513 16 C 1.395896 2.387776 3.398515 2.153177 2.860436 17 H 2.172050 3.394234 4.325587 2.481598 3.945651 18 C 2.404043 1.394587 2.183474 3.395259 2.482378 19 H 3.404007 2.175365 2.538737 4.303437 3.460768 20 C 2.134276 2.986285 3.724531 2.540936 3.222998 21 H 2.400545 3.786478 4.573638 2.421421 4.119629 22 C 2.848057 2.229352 2.635609 3.609530 2.946543 23 H 3.386849 2.389476 2.591592 4.170840 3.533361 6 7 8 9 10 6 H 0.000000 7 H 1.810265 0.000000 8 C 2.187454 2.174371 0.000000 9 H 2.294836 2.928953 1.121838 0.000000 10 H 2.884487 2.279870 1.125766 1.783781 0.000000 11 C 3.325465 4.559611 2.933039 2.362540 3.941495 12 O 4.063259 5.254056 3.408249 2.556850 4.205191 13 C 2.632632 4.070475 3.555999 3.428485 4.652405 14 O 2.978050 4.466732 4.458245 4.347780 5.487126 15 O 2.781986 4.401253 3.386587 2.818307 4.424368 16 C 3.840284 3.374707 2.498493 3.404134 3.008183 17 H 4.939072 4.367908 3.462768 4.325907 3.809259 18 C 3.393754 2.912086 2.912851 3.842194 3.535234 19 H 4.306729 3.746439 4.008018 4.937253 4.571307 20 C 3.487337 4.293957 2.786314 2.793667 3.832400 21 H 4.519358 5.119548 3.464545 3.529666 4.372142 22 C 3.100761 3.987937 3.207286 3.405238 4.301830 23 H 3.833138 4.428084 3.952899 4.348097 4.971614 11 12 13 14 15 11 C 0.000000 12 O 1.217995 0.000000 13 C 2.279352 3.403114 0.000000 14 O 3.408050 4.436849 1.220165 0.000000 15 O 1.421807 2.228795 1.428889 2.246648 0.000000 16 C 3.861810 4.652879 4.088935 5.039499 4.546707 17 H 4.633588 5.339053 5.010208 5.980395 5.466185 18 C 4.209888 5.213838 3.637094 4.322013 4.469145 19 H 5.114981 6.171454 4.295418 4.824699 5.312985 20 C 1.477584 2.494718 2.318595 3.526145 2.370299 21 H 2.217487 2.907175 3.322502 4.503566 3.336345 22 C 2.307946 3.515689 1.460213 2.477522 2.355967 23 H 3.348744 4.538404 2.260543 2.942975 3.384572 16 17 18 19 20 16 C 0.000000 17 H 1.099330 0.000000 18 C 1.399545 2.173658 0.000000 19 H 2.178564 2.521341 1.098901 0.000000 20 C 2.678039 3.352158 3.061118 3.857998 0.000000 21 H 2.792396 3.110376 3.484498 4.141238 1.095355 22 C 2.896011 3.688842 2.589582 3.204296 1.401209 23 H 2.963347 3.566591 2.392610 2.626951 2.216493 21 22 23 21 H 0.000000 22 C 2.231898 0.000000 23 H 2.691326 1.089249 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 -1.393605 -1.366059 -0.077471 2 6 0 -1.313144 1.312896 0.331250 3 1 0 -1.078849 2.386559 0.398158 4 1 0 -1.335948 -2.437345 -0.336569 5 6 0 -1.006883 0.509362 1.546340 6 1 0 -0.028066 0.848874 1.986262 7 1 0 -1.808983 0.758333 2.298030 8 6 0 -0.988311 -0.997281 1.312025 9 1 0 0.023653 -1.407240 1.569672 10 1 0 -1.698499 -1.502390 2.024659 11 6 0 1.490022 -1.083573 -0.254224 12 8 0 1.989257 -2.134790 0.105243 13 6 0 1.352587 1.191492 -0.228949 14 8 0 1.758540 2.296040 0.093505 15 8 0 2.065112 0.082154 0.321872 16 6 0 -2.301703 -0.561964 -0.768351 17 1 0 -2.962838 -0.994770 -1.532618 18 6 0 -2.248817 0.823827 -0.579904 19 1 0 -2.811926 1.504243 -1.233758 20 6 0 0.350218 -0.702709 -1.113901 21 1 0 0.097383 -1.352346 -1.958796 22 6 0 0.285879 0.696892 -1.094819 23 1 0 -0.256656 1.311548 -1.811978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2143284 0.8847284 0.6793833 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6523506561 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 -0.031408 0.010120 -0.001609 Ang= -3.79 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) = -0.450369434549E-01 A.U. after 16 cycles NFock= 15 Conv=0.32D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006122056 -0.002579923 0.004513153 2 6 -0.009559180 -0.002794735 -0.000233650 3 1 0.000585406 0.000199500 -0.001755541 4 1 0.002258157 0.000308135 0.001509583 5 6 0.003242975 -0.000021157 0.000745401 6 1 -0.000496993 -0.001712250 -0.000434152 7 1 0.000981367 -0.000436395 0.000934278 8 6 -0.000559225 0.003419484 -0.002504265 9 1 0.001072561 -0.001253031 -0.001137650 10 1 -0.001399847 0.001212471 -0.001024033 11 6 0.006954449 0.007718858 0.018653538 12 8 0.003421527 -0.006770895 -0.000172832 13 6 0.018847292 -0.000183814 0.014056149 14 8 0.000832398 0.001819008 0.002190184 15 8 -0.011822635 0.002296166 -0.015775551 16 6 -0.001613970 -0.000666791 0.001432013 17 1 0.001698242 0.000175184 -0.001576534 18 6 0.001938802 0.000235028 0.004734690 19 1 -0.000059956 -0.000406101 -0.000346188 20 6 -0.000748566 -0.004160016 -0.012340490 21 1 -0.003268486 0.000942766 -0.000097389 22 6 -0.012820655 -0.000113350 -0.006567616 23 1 0.006638392 0.002771858 -0.004803099 ------------------------------------------------------------------- Cartesian Forces: Max 0.018847292 RMS 0.005631225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015574414 RMS 0.002521126 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06845 -0.00054 0.00335 0.00862 0.00957 Eigenvalues --- 0.01167 0.01522 0.01750 0.01958 0.02390 Eigenvalues --- 0.02580 0.03058 0.03147 0.03245 0.03288 Eigenvalues --- 0.03813 0.03953 0.04233 0.04348 0.04566 Eigenvalues --- 0.04871 0.05270 0.05572 0.06991 0.07359 Eigenvalues --- 0.07708 0.08367 0.08763 0.09339 0.09628 Eigenvalues --- 0.10806 0.11093 0.11503 0.12874 0.13274 Eigenvalues --- 0.14280 0.14759 0.15998 0.18146 0.26103 Eigenvalues --- 0.29390 0.30336 0.32128 0.32158 0.32377 Eigenvalues --- 0.32695 0.33179 0.33509 0.36370 0.37271 Eigenvalues --- 0.38580 0.38826 0.39224 0.41149 0.41311 Eigenvalues --- 0.43239 0.47632 0.51941 0.67247 0.76103 Eigenvalues --- 0.93383 1.17636 1.32141 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D12 D73 1 0.48086 0.47548 0.17525 -0.16335 -0.16195 D37 D84 D13 D36 D83 1 0.16039 -0.15943 -0.15918 0.15798 0.15732 RFO step: Lambda0=4.283318331D-04 Lambda=-7.14610643D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09801730 RMS(Int)= 0.00415014 Iteration 2 RMS(Cart)= 0.00522135 RMS(Int)= 0.00148208 Iteration 3 RMS(Cart)= 0.00001570 RMS(Int)= 0.00148201 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00148201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08565 -0.00040 0.00000 -0.00136 -0.00136 2.08430 R2 2.82257 -0.00410 0.00000 -0.00574 -0.00492 2.81765 R3 2.63786 -0.00034 0.00000 -0.00013 -0.00068 2.63718 R4 4.03320 0.00342 0.00000 0.03505 0.03493 4.06812 R5 2.08052 0.00041 0.00000 0.00113 0.00113 2.08165 R6 2.81303 0.00093 0.00000 0.00190 0.00195 2.81498 R7 2.63539 -0.00253 0.00000 0.00013 0.00027 2.63565 R8 4.21286 0.00451 0.00000 -0.06332 -0.06359 4.14927 R9 2.12700 -0.00115 0.00000 -0.00306 -0.00306 2.12394 R10 2.12994 -0.00033 0.00000 -0.00091 -0.00091 2.12903 R11 2.88158 -0.00323 0.00000 -0.00537 -0.00431 2.87728 R12 2.11997 0.00100 0.00000 0.00371 0.00371 2.12367 R13 2.12739 -0.00010 0.00000 -0.00006 -0.00006 2.12733 R14 2.30168 0.00677 0.00000 0.00334 0.00334 2.30502 R15 2.68683 -0.00571 0.00000 -0.01814 -0.01861 2.66821 R16 2.79223 0.01167 0.00000 0.01842 0.01830 2.81053 R17 2.30578 0.00235 0.00000 0.00095 0.00095 2.30672 R18 2.70021 -0.01035 0.00000 -0.02775 -0.02789 2.67232 R19 2.75940 0.01557 0.00000 0.04109 0.04144 2.80084 R20 2.07743 0.00004 0.00000 0.00023 0.00023 2.07766 R21 2.64476 0.00142 0.00000 -0.00265 -0.00309 2.64166 R22 2.07662 0.00004 0.00000 0.00054 0.00054 2.07717 R23 2.06992 0.00008 0.00000 -0.00354 -0.00354 2.06638 R24 2.64790 0.00517 0.00000 0.01423 0.01398 2.66188 R25 2.05838 0.00216 0.00000 0.00456 0.00456 2.06295 A1 2.03071 -0.00055 0.00000 -0.00676 -0.00692 2.02379 A2 2.06795 0.00131 0.00000 0.02173 0.02094 2.08889 A3 1.71631 -0.00018 0.00000 -0.00895 -0.00647 1.70984 A4 2.08832 -0.00037 0.00000 0.00344 0.00381 2.09213 A5 1.72471 -0.00111 0.00000 0.01156 0.00966 1.73437 A6 1.68318 0.00045 0.00000 -0.04178 -0.04265 1.64053 A7 2.01864 0.00024 0.00000 0.00667 0.00660 2.02524 A8 2.12290 0.00065 0.00000 -0.01027 -0.01068 2.11222 A9 1.72713 -0.00186 0.00000 -0.02367 -0.02137 1.70576 A10 2.07378 -0.00066 0.00000 -0.00054 0.00013 2.07392 A11 1.79818 -0.00050 0.00000 -0.02486 -0.02742 1.77076 A12 1.53719 0.00178 0.00000 0.05717 0.05674 1.59392 A13 1.91254 0.00060 0.00000 0.01003 0.01042 1.92296 A14 1.85327 0.00099 0.00000 0.01008 0.01038 1.86365 A15 1.99371 -0.00037 0.00000 -0.00878 -0.00998 1.98373 A16 1.86666 -0.00010 0.00000 -0.00464 -0.00490 1.86176 A17 1.92570 -0.00013 0.00000 -0.00186 -0.00204 1.92366 A18 1.90646 -0.00096 0.00000 -0.00437 -0.00341 1.90306 A19 1.96448 0.00210 0.00000 0.01153 0.01152 1.97600 A20 1.94787 -0.00185 0.00000 -0.01771 -0.01768 1.93018 A21 1.88276 -0.00064 0.00000 -0.00234 -0.00233 1.88043 A22 1.91427 0.00022 0.00000 0.00362 0.00301 1.91728 A23 1.91597 -0.00106 0.00000 -0.00818 -0.00747 1.90850 A24 1.83352 0.00113 0.00000 0.01295 0.01293 1.84646 A25 2.00673 0.00344 0.00000 0.01606 0.01556 2.02229 A26 2.36081 -0.00015 0.00000 -0.00625 -0.00673 2.35407 A27 1.91391 -0.00314 0.00000 -0.00646 -0.00709 1.90682 A28 2.02086 0.00042 0.00000 0.00597 0.00563 2.02648 A29 2.35516 0.00346 0.00000 0.00003 -0.00034 2.35481 A30 1.90699 -0.00387 0.00000 -0.00577 -0.00511 1.90187 A31 1.85318 0.01053 0.00000 0.02440 0.02445 1.87763 A32 2.10428 0.00047 0.00000 0.00147 0.00168 2.10596 A33 2.07049 -0.00065 0.00000 -0.00421 -0.00489 2.06560 A34 2.10153 0.00014 0.00000 0.00000 0.00001 2.10154 A35 2.04943 0.00063 0.00000 0.00646 0.00671 2.05615 A36 2.11229 0.00004 0.00000 -0.00145 -0.00153 2.11076 A37 2.11019 -0.00068 0.00000 -0.00508 -0.00544 2.10475 A38 1.84172 -0.00062 0.00000 -0.08340 -0.08103 1.76069 A39 1.57244 -0.00093 0.00000 0.00939 0.01276 1.58520 A40 1.84037 0.00146 0.00000 0.02704 0.02090 1.86127 A41 2.06458 0.00213 0.00000 0.02656 0.02494 2.08953 A42 1.85976 -0.00194 0.00000 0.00082 0.00206 1.86183 A43 2.20472 -0.00001 0.00000 -0.00415 -0.00427 2.20045 A44 1.62188 0.00200 0.00000 0.07429 0.07804 1.69993 A45 1.89404 -0.00330 0.00000 0.00045 -0.00568 1.88836 A46 1.47865 0.00276 0.00000 0.03974 0.04291 1.52156 A47 1.88900 -0.00150 0.00000 -0.01204 -0.01351 1.87549 A48 2.16897 -0.00020 0.00000 -0.03638 -0.04103 2.12794 A49 2.18652 0.00118 0.00000 0.01258 0.01084 2.19736 D1 3.07119 -0.00079 0.00000 -0.02456 -0.02527 3.04592 D2 0.90998 -0.00125 0.00000 -0.02449 -0.02429 0.88569 D3 -1.09560 -0.00123 0.00000 -0.02915 -0.02899 -1.12459 D4 -0.53408 0.00045 0.00000 0.02272 0.02242 -0.51166 D5 -2.69529 -0.00001 0.00000 0.02279 0.02339 -2.67190 D6 1.58231 0.00001 0.00000 0.01813 0.01870 1.60101 D7 1.25741 0.00019 0.00000 -0.01870 -0.02112 1.23629 D8 -0.90380 -0.00027 0.00000 -0.01863 -0.02014 -0.92394 D9 -2.90938 -0.00025 0.00000 -0.02328 -0.02484 -2.93422 D10 0.02971 -0.00067 0.00000 -0.00384 -0.00350 0.02621 D11 -2.98658 -0.00040 0.00000 0.02099 0.02265 -2.96393 D12 -2.63843 -0.00144 0.00000 -0.04452 -0.04546 -2.68389 D13 0.62848 -0.00117 0.00000 -0.01970 -0.01932 0.60916 D14 1.82976 -0.00031 0.00000 -0.03335 -0.03167 1.79810 D15 -1.18652 -0.00004 0.00000 -0.00853 -0.00552 -1.19204 D16 -1.36725 -0.00056 0.00000 0.14019 0.14034 -1.22690 D17 0.71835 0.00128 0.00000 0.15782 0.15802 0.87637 D18 2.95148 0.00126 0.00000 0.16260 0.16314 3.11462 D19 0.70046 -0.00146 0.00000 0.13375 0.13386 0.83432 D20 2.78605 0.00038 0.00000 0.15138 0.15154 2.93760 D21 -1.26400 0.00036 0.00000 0.15617 0.15666 -1.10735 D22 2.81967 -0.00198 0.00000 0.12947 0.12942 2.94908 D23 -1.37792 -0.00014 0.00000 0.14710 0.14710 -1.23083 D24 0.85521 -0.00016 0.00000 0.15188 0.15221 1.00742 D25 -0.70266 0.00004 0.00000 -0.00767 -0.00784 -0.71050 D26 1.30762 0.00073 0.00000 -0.00287 -0.00280 1.30483 D27 -2.87335 0.00000 0.00000 -0.00664 -0.00593 -2.87927 D28 2.81960 -0.00072 0.00000 0.00569 0.00498 2.82457 D29 -1.45331 -0.00003 0.00000 0.01049 0.01002 -1.44329 D30 0.64891 -0.00076 0.00000 0.00673 0.00689 0.65580 D31 1.16075 -0.00235 0.00000 -0.04711 -0.04589 1.11486 D32 -3.11216 -0.00165 0.00000 -0.04231 -0.04085 3.13018 D33 -1.00994 -0.00238 0.00000 -0.04607 -0.04398 -1.05392 D34 2.93898 -0.00013 0.00000 0.00756 0.00617 2.94515 D35 -0.04320 0.00001 0.00000 0.00850 0.00841 -0.03479 D36 -0.60687 0.00056 0.00000 -0.00266 -0.00325 -0.61012 D37 2.69413 0.00070 0.00000 -0.00171 -0.00101 2.69312 D38 1.20520 0.00092 0.00000 0.00072 -0.00265 1.20255 D39 -1.77698 0.00106 0.00000 0.00167 -0.00042 -1.77740 D40 1.00391 0.00138 0.00000 0.14910 0.14974 1.15365 D41 2.92962 -0.00006 0.00000 0.16425 0.16429 3.09391 D42 -1.16314 0.00173 0.00000 0.19140 0.19039 -0.97275 D43 -1.07487 0.00194 0.00000 0.15799 0.15761 -0.91725 D44 0.85084 0.00050 0.00000 0.17313 0.17217 1.02301 D45 3.04127 0.00229 0.00000 0.20028 0.19827 -3.04365 D46 3.12855 0.00222 0.00000 0.14672 0.14670 -3.00794 D47 -1.22893 0.00078 0.00000 0.16187 0.16125 -1.06768 D48 0.96150 0.00257 0.00000 0.18902 0.18735 1.14885 D49 -0.08157 0.00029 0.00000 -0.01773 -0.01771 -0.09928 D50 2.09815 -0.00044 0.00000 -0.02971 -0.03014 2.06801 D51 -2.17890 0.00044 0.00000 -0.01670 -0.01712 -2.19602 D52 -2.24522 -0.00014 0.00000 -0.02299 -0.02245 -2.26768 D53 -0.06550 -0.00086 0.00000 -0.03497 -0.03489 -0.10039 D54 1.94063 0.00002 0.00000 -0.02196 -0.02187 1.91877 D55 1.99073 0.00064 0.00000 -0.01365 -0.01331 1.97741 D56 -2.11274 -0.00009 0.00000 -0.02563 -0.02575 -2.13848 D57 -0.10660 0.00079 0.00000 -0.01262 -0.01273 -0.11933 D58 3.13547 -0.00108 0.00000 -0.03857 -0.03687 3.09859 D59 -0.05975 0.00109 0.00000 0.01261 0.01442 -0.04533 D60 1.16648 0.00090 0.00000 0.07061 0.07352 1.24000 D61 -0.55634 0.00161 0.00000 0.09872 0.09859 -0.45775 D62 3.11729 0.00147 0.00000 0.06539 0.06394 -3.10195 D63 -1.90603 -0.00201 0.00000 0.00368 0.00739 -1.89864 D64 2.65433 -0.00131 0.00000 0.03179 0.03246 2.68679 D65 0.04478 -0.00145 0.00000 -0.00153 -0.00218 0.04260 D66 -3.07153 -0.00123 0.00000 -0.03071 -0.03375 -3.10528 D67 0.05260 -0.00068 0.00000 -0.01949 -0.02146 0.03115 D68 -1.25936 -0.00224 0.00000 0.06023 0.05748 -1.20188 D69 3.09363 0.00081 0.00000 0.03433 0.03689 3.13052 D70 0.23471 0.00246 0.00000 0.15885 0.15663 0.39134 D71 1.90444 -0.00286 0.00000 0.04589 0.04182 1.94626 D72 -0.02575 0.00019 0.00000 0.01999 0.02123 -0.00452 D73 -2.88467 0.00184 0.00000 0.14451 0.14097 -2.74370 D74 -0.03861 0.00068 0.00000 0.00660 0.00649 -0.03212 D75 2.94377 0.00061 0.00000 0.00600 0.00463 2.94840 D76 -3.05510 0.00092 0.00000 0.03127 0.03245 -3.02265 D77 -0.07271 0.00085 0.00000 0.03067 0.03059 -0.04213 D78 0.20195 -0.00052 0.00000 -0.17172 -0.17279 0.02916 D79 1.94058 -0.00015 0.00000 -0.09276 -0.09262 1.84795 D80 -1.48725 -0.00211 0.00000 -0.22885 -0.22924 -1.71649 D81 -1.74980 0.00036 0.00000 -0.09003 -0.09150 -1.84130 D82 -0.01117 0.00073 0.00000 -0.01106 -0.01134 -0.02251 D83 2.84419 -0.00123 0.00000 -0.14715 -0.14795 2.69623 D84 1.97945 -0.00056 0.00000 -0.13930 -0.14084 1.83861 D85 -2.56511 -0.00019 0.00000 -0.06033 -0.06067 -2.62578 D86 0.29025 -0.00215 0.00000 -0.19642 -0.19729 0.09296 Item Value Threshold Converged? Maximum Force 0.015574 0.000450 NO RMS Force 0.002521 0.000300 NO Maximum Displacement 0.480247 0.001800 NO RMS Displacement 0.098594 0.001200 NO Predicted change in Energy=-4.743344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494296 -1.300900 0.132825 2 6 0 -1.409431 1.409168 0.103744 3 1 0 -1.184555 2.482763 0.002445 4 1 0 -1.396494 -2.397038 0.059059 5 6 0 -1.186499 0.818869 1.453124 6 1 0 -0.240149 1.225708 1.902728 7 1 0 -2.033080 1.172767 2.106857 8 6 0 -1.158868 -0.703464 1.457115 9 1 0 -0.155995 -1.066034 1.811675 10 1 0 -1.906085 -1.088105 2.206113 11 6 0 1.339027 -1.191112 0.009254 12 8 0 1.763583 -2.264287 0.404053 13 6 0 1.370582 1.088088 -0.052461 14 8 0 1.817923 2.171805 0.287344 15 8 0 1.950222 -0.045261 0.563411 16 6 0 -2.346515 -0.622805 -0.739775 17 1 0 -2.940185 -1.172729 -1.484040 18 6 0 -2.290306 0.773621 -0.771131 19 1 0 -2.805621 1.336617 -1.562144 20 6 0 0.286689 -0.768687 -0.953091 21 1 0 0.004058 -1.433732 -1.773786 22 6 0 0.324422 0.638591 -1.001273 23 1 0 -0.001084 1.259385 -1.838168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711553 0.000000 3 H 3.798558 1.101561 0.000000 4 H 1.102962 3.806491 4.884730 0.000000 5 C 2.516217 1.489624 2.207492 3.511349 0.000000 6 H 3.330043 2.153420 2.466407 4.226173 1.123939 7 H 3.210314 2.111229 2.620045 4.164400 1.126636 8 C 1.491036 2.521430 3.502680 2.208896 1.522588 9 H 2.159803 3.258030 4.114026 2.526276 2.177924 10 H 2.124471 3.301969 4.257682 2.565703 2.172866 11 C 2.838141 3.784760 4.457115 2.989952 3.535967 12 O 3.408145 4.863381 5.602436 3.181624 4.394244 13 C 3.734852 2.802849 2.911505 4.451432 2.979585 14 O 4.801494 3.321315 3.031953 5.590967 3.495144 15 O 3.691441 3.689705 4.066007 4.121375 3.373029 16 C 1.395535 2.391352 3.397881 2.165312 2.869297 17 H 2.172849 3.395653 4.319085 2.502612 3.958385 18 C 2.398834 1.394728 2.177676 3.397233 2.483495 19 H 3.398380 2.174809 2.527736 4.307449 3.461425 20 C 2.152758 2.955803 3.694528 2.551289 3.237358 21 H 2.428554 3.688517 4.461697 2.499765 4.111519 22 C 2.890595 2.195699 2.585620 3.647040 2.887810 23 H 3.559431 2.403517 2.507013 4.349260 3.525885 6 7 8 9 10 6 H 0.000000 7 H 1.805290 0.000000 8 C 2.182732 2.169482 0.000000 9 H 2.295094 2.936462 1.123799 0.000000 10 H 2.867249 2.266610 1.125735 1.794125 0.000000 11 C 3.452544 4.621576 2.928069 2.345092 3.920148 12 O 4.294303 5.396993 3.476468 2.664956 4.254091 13 C 2.536959 4.031717 3.447695 3.231978 4.535805 14 O 2.782126 4.374806 4.300793 4.086996 5.308194 15 O 2.864762 4.442129 3.301270 2.652601 4.319387 16 C 3.851830 3.380182 2.498667 3.391861 3.014753 17 H 4.951049 4.383917 3.470402 4.315649 3.833243 18 C 3.399565 2.916898 2.902932 3.822368 3.532369 19 H 4.312689 3.753031 3.998706 4.916900 4.570361 20 C 3.522906 4.302772 2.811224 2.815726 3.858867 21 H 4.544119 5.099329 3.510615 3.607818 4.428059 22 C 3.016068 3.937465 3.169375 3.324038 4.271296 23 H 3.748678 4.438437 4.006511 4.330464 5.049351 11 12 13 14 15 11 C 0.000000 12 O 1.219762 0.000000 13 C 2.280253 3.406064 0.000000 14 O 3.408208 4.437959 1.220665 0.000000 15 O 1.411957 2.232556 1.414129 2.238101 0.000000 16 C 3.803582 4.571182 4.149261 5.119313 4.527008 17 H 4.532320 5.184769 5.073798 6.079745 5.420269 18 C 4.200148 5.200381 3.743993 4.466860 4.520360 19 H 5.102628 6.140852 4.447650 5.049288 5.389399 20 C 1.487268 2.501974 2.331002 3.539753 2.364417 21 H 2.240589 2.920399 3.345135 4.531916 3.343336 22 C 2.323446 3.531689 1.482141 2.498364 2.357778 23 H 3.348701 4.534078 2.258221 2.942635 3.358166 16 17 18 19 20 16 C 0.000000 17 H 1.099450 0.000000 18 C 1.397909 2.172294 0.000000 19 H 2.174030 2.514164 1.099189 0.000000 20 C 2.645855 3.295128 3.008775 3.790202 0.000000 21 H 2.692949 2.969957 3.337939 3.951446 1.093484 22 C 2.965368 3.764519 2.628308 3.255609 1.408609 23 H 3.201585 3.831304 2.571978 2.819145 2.231423 21 22 23 21 H 0.000000 22 C 2.234712 0.000000 23 H 2.693891 1.091664 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 -1.315004 -1.394047 0.120962 2 6 0 -1.411610 1.315717 0.140076 3 1 0 -1.267009 2.403404 0.042790 4 1 0 -1.151514 -2.479894 0.017366 5 6 0 -1.040844 0.721795 1.454902 6 1 0 -0.089831 1.184717 1.835056 7 1 0 -1.852711 1.008133 2.181671 8 6 0 -0.912698 -0.795112 1.425804 9 1 0 0.137481 -1.094551 1.691100 10 1 0 -1.569294 -1.240279 2.224546 11 6 0 1.485356 -1.091888 -0.227932 12 8 0 2.010534 -2.139782 0.109595 13 6 0 1.361469 1.184927 -0.245782 14 8 0 1.762650 2.291142 0.078820 15 8 0 2.062889 0.084164 0.298358 16 6 0 -2.278449 -0.761996 -0.666315 17 1 0 -2.893353 -1.339535 -1.371391 18 6 0 -2.317153 0.635357 -0.673785 19 1 0 -2.931307 1.174058 -1.409198 20 6 0 0.332421 -0.727042 -1.093724 21 1 0 0.028189 -1.397348 -1.902327 22 6 0 0.273255 0.680143 -1.116256 23 1 0 -0.159693 1.289968 -1.911493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183931 0.8809714 0.6763695 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5100742346 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999235 0.037797 -0.002367 -0.009752 Ang= 4.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495715410968E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002165165 -0.000974119 0.000843221 2 6 -0.003341782 -0.001718339 -0.000292556 3 1 0.000205896 -0.000085923 -0.000480060 4 1 0.000914216 0.000265929 0.000445119 5 6 0.001537582 0.000252802 -0.000106424 6 1 0.000292622 -0.000682442 -0.000550743 7 1 0.000505546 0.000198746 0.000433952 8 6 0.000040210 0.000879785 -0.000564446 9 1 -0.000161486 -0.000456720 0.000222173 10 1 -0.000658740 0.000364963 -0.000463280 11 6 0.001616989 0.001369827 0.003395028 12 8 0.000530195 -0.001751840 0.000195451 13 6 0.003154271 -0.001187713 0.002180720 14 8 -0.000134098 -0.000400392 0.000482692 15 8 -0.002155556 0.001389920 -0.003640494 16 6 -0.000566467 0.000262304 0.000533878 17 1 0.000834180 0.000072791 -0.000707439 18 6 0.001124379 -0.000370537 0.001307449 19 1 0.000046033 -0.000177977 -0.000135725 20 6 0.001025071 0.000904952 -0.002392256 21 1 -0.001229661 0.000436165 0.000322668 22 6 -0.003974070 0.000847499 -0.000140376 23 1 0.002559835 0.000560318 -0.000888554 ------------------------------------------------------------------- Cartesian Forces: Max 0.003974070 RMS 0.001331154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678084 RMS 0.000541702 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06774 0.00087 0.00245 0.00762 0.00934 Eigenvalues --- 0.01170 0.01520 0.01746 0.01963 0.02397 Eigenvalues --- 0.02605 0.03045 0.03147 0.03241 0.03277 Eigenvalues --- 0.03816 0.03949 0.04225 0.04341 0.04570 Eigenvalues --- 0.04858 0.05253 0.05529 0.06986 0.07360 Eigenvalues --- 0.07713 0.08429 0.08794 0.09347 0.09640 Eigenvalues --- 0.10800 0.11040 0.11474 0.13007 0.13292 Eigenvalues --- 0.14311 0.14802 0.16010 0.18143 0.26557 Eigenvalues --- 0.29383 0.30332 0.32128 0.32157 0.32382 Eigenvalues --- 0.32694 0.33239 0.33510 0.36365 0.37266 Eigenvalues --- 0.38609 0.38826 0.39227 0.41149 0.41310 Eigenvalues --- 0.43306 0.47723 0.51961 0.67249 0.76122 Eigenvalues --- 0.93472 1.17647 1.32213 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D12 D84 1 -0.48077 -0.47745 -0.18031 0.16232 0.16156 D13 D37 D83 D36 D73 1 0.15991 -0.15858 -0.15698 -0.15684 0.15298 RFO step: Lambda0=2.010193260D-05 Lambda=-1.42175802D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04040126 RMS(Int)= 0.00098223 Iteration 2 RMS(Cart)= 0.00112794 RMS(Int)= 0.00034060 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00034060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08430 -0.00021 0.00000 -0.00070 -0.00070 2.08360 R2 2.81765 -0.00083 0.00000 -0.00185 -0.00159 2.81606 R3 2.63718 -0.00036 0.00000 -0.00238 -0.00248 2.63469 R4 4.06812 0.00086 0.00000 0.02684 0.02694 4.09507 R5 2.08165 0.00000 0.00000 0.00111 0.00111 2.08276 R6 2.81498 -0.00008 0.00000 -0.00072 -0.00070 2.81428 R7 2.63565 -0.00112 0.00000 -0.00187 -0.00209 2.63357 R8 4.14927 0.00021 0.00000 -0.02349 -0.02360 4.12567 R9 2.12394 -0.00022 0.00000 0.00088 0.00088 2.12481 R10 2.12903 -0.00007 0.00000 -0.00096 -0.00096 2.12808 R11 2.87728 -0.00083 0.00000 -0.00005 0.00031 2.87758 R12 2.12367 0.00007 0.00000 0.00005 0.00005 2.12372 R13 2.12733 0.00000 0.00000 0.00053 0.00053 2.12786 R14 2.30502 0.00179 0.00000 -0.00068 -0.00068 2.30433 R15 2.66821 -0.00139 0.00000 -0.00093 -0.00114 2.66707 R16 2.81053 0.00222 0.00000 -0.00213 -0.00208 2.80845 R17 2.30672 -0.00027 0.00000 -0.00048 -0.00048 2.30624 R18 2.67232 -0.00268 0.00000 -0.00215 -0.00233 2.66999 R19 2.80084 0.00185 0.00000 0.00062 0.00071 2.80155 R20 2.07766 -0.00001 0.00000 0.00016 0.00016 2.07782 R21 2.64166 -0.00038 0.00000 -0.00069 -0.00102 2.64064 R22 2.07717 -0.00002 0.00000 0.00057 0.00057 2.07774 R23 2.06638 -0.00019 0.00000 -0.00208 -0.00208 2.06431 R24 2.66188 0.00014 0.00000 0.00228 0.00250 2.66438 R25 2.06295 0.00024 0.00000 0.00040 0.00040 2.06334 A1 2.02379 -0.00025 0.00000 0.00204 0.00249 2.02628 A2 2.08889 0.00031 0.00000 0.00941 0.00894 2.09784 A3 1.70984 0.00007 0.00000 -0.01532 -0.01509 1.69475 A4 2.09213 0.00013 0.00000 -0.00286 -0.00303 2.08910 A5 1.73437 -0.00032 0.00000 0.01838 0.01779 1.75216 A6 1.64053 -0.00019 0.00000 -0.02311 -0.02279 1.61775 A7 2.02524 -0.00007 0.00000 -0.00286 -0.00236 2.02288 A8 2.11222 0.00008 0.00000 -0.01169 -0.01197 2.10025 A9 1.70576 -0.00064 0.00000 0.00877 0.00903 1.71479 A10 2.07392 0.00016 0.00000 0.01407 0.01393 2.08784 A11 1.77076 -0.00012 0.00000 -0.02919 -0.02996 1.74080 A12 1.59392 0.00034 0.00000 0.02059 0.02103 1.61496 A13 1.92296 0.00020 0.00000 0.00001 0.00051 1.92347 A14 1.86365 0.00012 0.00000 0.00960 0.01000 1.87366 A15 1.98373 -0.00013 0.00000 -0.00044 -0.00195 1.98177 A16 1.86176 0.00002 0.00000 -0.00885 -0.00907 1.85269 A17 1.92366 0.00000 0.00000 -0.00475 -0.00436 1.91930 A18 1.90306 -0.00020 0.00000 0.00437 0.00484 1.90789 A19 1.97600 0.00023 0.00000 0.00534 0.00411 1.98011 A20 1.93018 -0.00032 0.00000 -0.00398 -0.00361 1.92657 A21 1.88043 -0.00007 0.00000 -0.00800 -0.00762 1.87281 A22 1.91728 0.00012 0.00000 0.00017 0.00052 1.91781 A23 1.90850 -0.00013 0.00000 -0.00192 -0.00152 1.90698 A24 1.84646 0.00016 0.00000 0.00847 0.00828 1.85474 A25 2.02229 0.00088 0.00000 -0.00477 -0.00506 2.01723 A26 2.35407 0.00003 0.00000 0.00113 0.00083 2.35491 A27 1.90682 -0.00091 0.00000 0.00373 0.00366 1.91049 A28 2.02648 -0.00032 0.00000 0.00028 0.00013 2.02661 A29 2.35481 0.00061 0.00000 -0.00545 -0.00560 2.34922 A30 1.90187 -0.00029 0.00000 0.00527 0.00542 1.90729 A31 1.87763 0.00185 0.00000 -0.00398 -0.00409 1.87354 A32 2.10596 0.00012 0.00000 0.00273 0.00282 2.10878 A33 2.06560 -0.00019 0.00000 -0.00371 -0.00395 2.06164 A34 2.10154 0.00004 0.00000 -0.00071 -0.00064 2.10091 A35 2.05615 0.00024 0.00000 0.00529 0.00495 2.06110 A36 2.11076 0.00000 0.00000 -0.00178 -0.00162 2.10914 A37 2.10475 -0.00025 0.00000 -0.00346 -0.00330 2.10145 A38 1.76069 0.00001 0.00000 -0.04013 -0.03981 1.72089 A39 1.58520 -0.00047 0.00000 0.00102 0.00145 1.58665 A40 1.86127 0.00036 0.00000 0.00849 0.00777 1.86904 A41 2.08953 0.00038 0.00000 0.01373 0.01327 2.10280 A42 1.86183 -0.00023 0.00000 0.00050 0.00038 1.86220 A43 2.20045 -0.00006 0.00000 0.00085 0.00103 2.20148 A44 1.69993 0.00060 0.00000 0.02900 0.02935 1.72928 A45 1.88836 -0.00072 0.00000 -0.00793 -0.00859 1.87976 A46 1.52156 0.00074 0.00000 0.03238 0.03296 1.55452 A47 1.87549 -0.00040 0.00000 -0.00417 -0.00446 1.87103 A48 2.12794 -0.00027 0.00000 -0.02163 -0.02281 2.10514 A49 2.19736 0.00039 0.00000 0.00141 0.00118 2.19854 D1 3.04592 -0.00044 0.00000 -0.08066 -0.08070 2.96522 D2 0.88569 -0.00052 0.00000 -0.08177 -0.08164 0.80405 D3 -1.12459 -0.00050 0.00000 -0.08524 -0.08531 -1.20990 D4 -0.51166 0.00010 0.00000 -0.05672 -0.05677 -0.56844 D5 -2.67190 0.00003 0.00000 -0.05783 -0.05772 -2.72961 D6 1.60101 0.00005 0.00000 -0.06130 -0.06138 1.53962 D7 1.23629 -0.00028 0.00000 -0.07359 -0.07373 1.16256 D8 -0.92394 -0.00035 0.00000 -0.07470 -0.07468 -0.99862 D9 -2.93422 -0.00033 0.00000 -0.07818 -0.07834 -3.01256 D10 0.02621 -0.00024 0.00000 0.00415 0.00421 0.03042 D11 -2.96393 -0.00002 0.00000 0.01688 0.01699 -2.94694 D12 -2.68389 -0.00067 0.00000 -0.01879 -0.01901 -2.70290 D13 0.60916 -0.00045 0.00000 -0.00606 -0.00624 0.60292 D14 1.79810 -0.00021 0.00000 -0.02573 -0.02549 1.77261 D15 -1.19204 0.00001 0.00000 -0.01300 -0.01272 -1.20475 D16 -1.22690 0.00011 0.00000 0.03528 0.03553 -1.19138 D17 0.87637 0.00040 0.00000 0.04440 0.04462 0.92100 D18 3.11462 0.00025 0.00000 0.04787 0.04832 -3.12025 D19 0.83432 -0.00021 0.00000 0.03794 0.03840 0.87272 D20 2.93760 0.00008 0.00000 0.04706 0.04750 2.98509 D21 -1.10735 -0.00008 0.00000 0.05052 0.05119 -1.05615 D22 2.94908 -0.00018 0.00000 0.03290 0.03293 2.98201 D23 -1.23083 0.00011 0.00000 0.04202 0.04202 -1.18880 D24 1.00742 -0.00005 0.00000 0.04548 0.04572 1.05314 D25 -0.71050 -0.00005 0.00000 -0.08361 -0.08373 -0.79422 D26 1.30483 0.00014 0.00000 -0.08877 -0.08867 1.21615 D27 -2.87927 -0.00011 0.00000 -0.07702 -0.07692 -2.95620 D28 2.82457 -0.00052 0.00000 -0.07953 -0.07976 2.74482 D29 -1.44329 -0.00032 0.00000 -0.08469 -0.08471 -1.52799 D30 0.65580 -0.00057 0.00000 -0.07294 -0.07296 0.58284 D31 1.11486 -0.00088 0.00000 -0.09065 -0.09054 1.02432 D32 3.13018 -0.00069 0.00000 -0.09581 -0.09548 3.03470 D33 -1.05392 -0.00094 0.00000 -0.08406 -0.08373 -1.13765 D34 2.94515 -0.00020 0.00000 0.01148 0.01141 2.95656 D35 -0.03479 -0.00007 0.00000 0.01149 0.01148 -0.02331 D36 -0.61012 0.00026 0.00000 0.00963 0.00984 -0.60028 D37 2.69312 0.00038 0.00000 0.00964 0.00991 2.70304 D38 1.20255 0.00033 0.00000 -0.00997 -0.01027 1.19227 D39 -1.77740 0.00046 0.00000 -0.00996 -0.01020 -1.78760 D40 1.15365 0.00031 0.00000 0.04872 0.04879 1.20244 D41 3.09391 -0.00008 0.00000 0.05376 0.05338 -3.13589 D42 -0.97275 0.00048 0.00000 0.06592 0.06548 -0.90727 D43 -0.91725 0.00061 0.00000 0.05681 0.05649 -0.86077 D44 1.02301 0.00022 0.00000 0.06185 0.06107 1.08408 D45 -3.04365 0.00078 0.00000 0.07401 0.07317 -2.97048 D46 -3.00794 0.00038 0.00000 0.04140 0.04163 -2.96631 D47 -1.06768 -0.00001 0.00000 0.04644 0.04622 -1.02146 D48 1.14885 0.00055 0.00000 0.05860 0.05832 1.20717 D49 -0.09928 0.00038 0.00000 0.08884 0.08887 -0.01041 D50 2.06801 0.00022 0.00000 0.08764 0.08753 2.15553 D51 -2.19602 0.00040 0.00000 0.09684 0.09692 -2.09910 D52 -2.26768 0.00022 0.00000 0.09286 0.09302 -2.17465 D53 -0.10039 0.00005 0.00000 0.09166 0.09169 -0.00870 D54 1.91877 0.00024 0.00000 0.10086 0.10108 2.01985 D55 1.97741 0.00031 0.00000 0.10372 0.10366 2.08108 D56 -2.13848 0.00014 0.00000 0.10253 0.10232 -2.03616 D57 -0.11933 0.00033 0.00000 0.11173 0.11172 -0.00761 D58 3.09859 -0.00005 0.00000 -0.00824 -0.00791 3.09069 D59 -0.04533 0.00037 0.00000 0.02484 0.02505 -0.02027 D60 1.24000 -0.00015 0.00000 0.01922 0.01947 1.25947 D61 -0.45775 0.00030 0.00000 0.03843 0.03860 -0.41916 D62 -3.10195 0.00017 0.00000 0.01277 0.01260 -3.08934 D63 -1.89864 -0.00069 0.00000 -0.02278 -0.02251 -1.92115 D64 2.68679 -0.00024 0.00000 -0.00356 -0.00338 2.68341 D65 0.04260 -0.00037 0.00000 -0.02923 -0.02938 0.01322 D66 -3.10528 -0.00033 0.00000 -0.02690 -0.02739 -3.13267 D67 0.03115 -0.00025 0.00000 -0.01133 -0.01155 0.01960 D68 -1.20188 -0.00048 0.00000 0.01428 0.01406 -1.18782 D69 3.13052 0.00017 0.00000 0.01263 0.01307 -3.13960 D70 0.39134 0.00074 0.00000 0.06775 0.06714 0.45848 D71 1.94626 -0.00057 0.00000 -0.00551 -0.00595 1.94031 D72 -0.00452 0.00008 0.00000 -0.00715 -0.00694 -0.01147 D73 -2.74370 0.00065 0.00000 0.04797 0.04712 -2.69658 D74 -0.03212 0.00027 0.00000 0.02678 0.02683 -0.00529 D75 2.94840 0.00017 0.00000 0.02693 0.02692 2.97532 D76 -3.02265 0.00048 0.00000 0.03917 0.03924 -2.98342 D77 -0.04213 0.00038 0.00000 0.03931 0.03932 -0.00281 D78 0.02916 0.00001 0.00000 -0.04747 -0.04752 -0.01835 D79 1.84795 0.00023 0.00000 -0.01971 -0.01979 1.82817 D80 -1.71649 -0.00057 0.00000 -0.08450 -0.08476 -1.80125 D81 -1.84130 -0.00005 0.00000 -0.00618 -0.00624 -1.84753 D82 -0.02251 0.00017 0.00000 0.02158 0.02149 -0.00102 D83 2.69623 -0.00063 0.00000 -0.04321 -0.04349 2.65275 D84 1.83861 -0.00035 0.00000 -0.03872 -0.03865 1.79996 D85 -2.62578 -0.00013 0.00000 -0.01096 -0.01092 -2.63671 D86 0.09296 -0.00093 0.00000 -0.07575 -0.07590 0.01706 Item Value Threshold Converged? Maximum Force 0.002678 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.175310 0.001800 NO RMS Displacement 0.040476 0.001200 NO Predicted change in Energy=-9.094698D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.487023 -1.311478 0.147203 2 6 0 -1.429622 1.398142 0.090446 3 1 0 -1.244479 2.478927 -0.020722 4 1 0 -1.347248 -2.402854 0.075974 5 6 0 -1.154762 0.826212 1.437750 6 1 0 -0.168785 1.202581 1.825666 7 1 0 -1.940309 1.225666 2.138834 8 6 0 -1.178977 -0.696027 1.468945 9 1 0 -0.201752 -1.085803 1.864024 10 1 0 -1.971109 -1.040201 2.191429 11 6 0 1.311473 -1.190677 0.000247 12 8 0 1.732193 -2.273705 0.370362 13 6 0 1.376251 1.083582 -0.027925 14 8 0 1.820840 2.157747 0.343443 15 8 0 1.946467 -0.064483 0.566277 16 6 0 -2.339766 -0.654397 -0.738757 17 1 0 -2.903772 -1.214864 -1.498195 18 6 0 -2.307737 0.742247 -0.770309 19 1 0 -2.843884 1.293529 -1.556134 20 6 0 0.279782 -0.741566 -0.970633 21 1 0 -0.016907 -1.385679 -1.801534 22 6 0 0.323854 0.667596 -0.985670 23 1 0 0.052617 1.308732 -1.826840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710822 0.000000 3 H 3.801867 1.102149 0.000000 4 H 1.102593 3.801916 4.883819 0.000000 5 C 2.519053 1.489254 2.206050 3.509751 0.000000 6 H 3.297800 2.153820 2.489041 4.177243 1.124403 7 H 3.257171 2.118122 2.592012 4.215835 1.126129 8 C 1.490193 2.519647 3.507667 2.209511 1.522751 9 H 2.156461 3.289868 4.164955 2.498781 2.178473 10 H 2.118204 3.263870 4.219699 2.592523 2.172084 11 C 2.804954 3.771436 4.472061 2.922996 3.495222 12 O 3.367348 4.853647 5.621479 3.096176 4.368445 13 C 3.737020 2.825931 2.969052 4.425323 2.936064 14 O 4.797498 3.347613 3.103539 5.559442 3.438706 15 O 3.676883 3.709941 4.122576 4.069021 3.342218 16 C 1.394221 2.393503 3.396019 2.169327 2.886801 17 H 2.173442 3.394805 4.310484 2.512388 3.980553 18 C 2.394407 1.393623 2.169897 3.395643 2.492374 19 H 3.395363 2.173086 2.514110 4.308937 3.469129 20 C 2.167015 2.937057 3.687448 2.549998 3.211877 21 H 2.442196 3.650345 4.428702 2.515847 4.084133 22 C 2.911943 2.183210 2.582966 3.653400 2.843313 23 H 3.623926 2.425081 2.512743 4.399567 3.513992 6 7 8 9 10 6 H 0.000000 7 H 1.799140 0.000000 8 C 2.180011 2.172851 0.000000 9 H 2.288944 2.905339 1.123825 0.000000 10 H 2.900383 2.266686 1.126015 1.799971 0.000000 11 C 3.354252 4.581087 2.933274 2.403022 3.949590 12 O 4.220923 5.372184 3.488677 2.717036 4.307234 13 C 2.416008 3.964165 3.454970 3.282651 4.543215 14 O 2.658558 4.270649 4.290650 4.113838 5.293467 15 O 2.768719 4.386849 3.313919 2.709629 4.352073 16 C 3.838983 3.460453 2.494616 3.395834 2.978379 17 H 4.936826 4.484688 3.471027 4.315332 3.809684 18 C 3.395013 2.971837 2.890846 3.836229 3.473087 19 H 4.312887 3.804450 3.985140 4.933514 4.500250 20 C 3.435143 4.297394 2.842814 2.895800 3.892856 21 H 4.458558 5.103440 3.538652 3.682447 4.458925 22 C 2.903879 3.898770 3.184824 3.386950 4.275205 23 H 3.660749 4.439057 4.049454 4.406924 5.075375 11 12 13 14 15 11 C 0.000000 12 O 1.219401 0.000000 13 C 2.275356 3.399515 0.000000 14 O 3.404289 4.432420 1.220411 0.000000 15 O 1.411354 2.228218 1.412896 2.236904 0.000000 16 C 3.763678 4.520305 4.163489 5.137115 4.519171 17 H 4.473724 5.109288 5.075741 6.089999 5.395390 18 C 4.174762 5.168959 3.773515 4.504357 4.531614 19 H 5.085331 6.113675 4.493222 5.110275 5.412604 20 C 1.486168 2.501043 2.328542 3.536618 2.366088 21 H 2.247006 2.926615 3.344224 4.531458 3.347675 22 C 2.323920 3.531783 1.482519 2.495608 2.361642 23 H 3.342157 4.525762 2.244726 2.925332 3.346549 16 17 18 19 20 16 C 0.000000 17 H 1.099533 0.000000 18 C 1.397368 2.171488 0.000000 19 H 2.171786 2.509776 1.099493 0.000000 20 C 2.631235 3.261495 2.989496 3.773819 0.000000 21 H 2.657055 2.907779 3.292324 3.902585 1.092384 22 C 2.983874 3.771459 2.641444 3.278991 1.409931 23 H 3.280442 3.900869 2.647345 2.909163 2.233476 21 22 23 21 H 0.000000 22 C 2.235552 0.000000 23 H 2.695427 1.091875 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 -1.324360 -1.375408 0.161163 2 6 0 -1.405374 1.333699 0.108896 3 1 0 -1.283838 2.422202 -0.014075 4 1 0 -1.137713 -2.458627 0.074497 5 6 0 -0.988055 0.777143 1.425699 6 1 0 0.007880 1.201979 1.728866 7 1 0 -1.729197 1.137980 2.192949 8 6 0 -0.934609 -0.744412 1.453685 9 1 0 0.090912 -1.085216 1.762138 10 1 0 -1.643893 -1.126606 2.240294 11 6 0 1.441844 -1.116939 -0.224943 12 8 0 1.945541 -2.177601 0.104029 13 6 0 1.392037 1.157725 -0.250843 14 8 0 1.813501 2.252809 0.084658 15 8 0 2.066934 0.039660 0.288341 16 6 0 -2.281303 -0.761902 -0.646130 17 1 0 -2.880183 -1.350124 -1.356277 18 6 0 -2.320828 0.634597 -0.675569 19 1 0 -2.948926 1.158122 -1.410618 20 6 0 0.309768 -0.720040 -1.102196 21 1 0 -0.025129 -1.378692 -1.906761 22 6 0 0.283030 0.689568 -1.116172 23 1 0 -0.090630 1.315849 -1.928785 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196469 0.8843996 0.6785602 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.8294557034 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999942 0.005544 -0.001751 0.009032 Ang= 1.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502197943899E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001166364 -0.000828786 -0.000563380 2 6 -0.002011671 -0.000033149 0.000137124 3 1 0.000819448 -0.000154417 -0.000203749 4 1 0.000038045 0.000095271 0.000600987 5 6 0.000915842 -0.000301385 0.000199368 6 1 -0.000055314 -0.000083730 -0.000013476 7 1 -0.000182582 -0.000230559 -0.000127185 8 6 0.000073347 0.000500244 -0.000555920 9 1 0.000007727 -0.000231500 0.000018551 10 1 -0.000070298 0.000131119 -0.000046036 11 6 0.004787302 0.000252271 -0.000459800 12 8 -0.000456250 -0.003575127 0.001483997 13 6 0.002290023 0.000394012 0.004255854 14 8 0.001250982 0.000579251 0.000163027 15 8 -0.003670540 0.002109800 -0.003265518 16 6 -0.000120662 -0.000072254 0.000198527 17 1 0.000296876 -0.000015427 -0.000140881 18 6 0.000035661 0.000131861 0.000385244 19 1 0.000274853 -0.000057886 -0.000160026 20 6 -0.000095581 0.002544563 0.001111485 21 1 -0.000742755 -0.000068872 0.000376287 22 6 -0.002121814 -0.001378327 -0.003010150 23 1 -0.000096277 0.000293026 -0.000384331 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787302 RMS 0.001352609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003468306 RMS 0.000633147 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 19 20 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06823 -0.00129 0.00319 0.00663 0.00793 Eigenvalues --- 0.01168 0.01514 0.01741 0.02019 0.02493 Eigenvalues --- 0.02586 0.03026 0.03125 0.03237 0.03302 Eigenvalues --- 0.03817 0.03877 0.04218 0.04337 0.04579 Eigenvalues --- 0.04846 0.05235 0.05499 0.06976 0.07359 Eigenvalues --- 0.07711 0.08336 0.08782 0.09325 0.09638 Eigenvalues --- 0.10852 0.11008 0.11468 0.13007 0.13321 Eigenvalues --- 0.14006 0.14827 0.15945 0.18154 0.27140 Eigenvalues --- 0.29390 0.30304 0.32128 0.32155 0.32351 Eigenvalues --- 0.32694 0.33339 0.33507 0.36366 0.37276 Eigenvalues --- 0.38619 0.38829 0.39217 0.41149 0.41310 Eigenvalues --- 0.43506 0.47816 0.52050 0.67259 0.76108 Eigenvalues --- 0.93554 1.17642 1.31826 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D84 D83 1 -0.48919 -0.46524 -0.17968 0.16694 -0.16623 D73 A46 D36 D13 D37 1 0.16062 0.15796 -0.15604 0.15448 -0.15357 RFO step: Lambda0=2.380003173D-05 Lambda=-1.45388898D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10033857 RMS(Int)= 0.00377785 Iteration 2 RMS(Cart)= 0.00486569 RMS(Int)= 0.00119344 Iteration 3 RMS(Cart)= 0.00001017 RMS(Int)= 0.00119343 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08360 -0.00013 0.00000 0.00033 0.00033 2.08392 R2 2.81606 -0.00040 0.00000 0.00398 0.00443 2.82049 R3 2.63469 -0.00023 0.00000 0.00502 0.00506 2.63975 R4 4.09507 0.00065 0.00000 -0.07621 -0.07623 4.01884 R5 2.08276 0.00001 0.00000 -0.00240 -0.00240 2.08036 R6 2.81428 0.00022 0.00000 -0.00242 -0.00244 2.81184 R7 2.63357 -0.00031 0.00000 0.00385 0.00395 2.63752 R8 4.12567 0.00018 0.00000 -0.00249 -0.00285 4.12282 R9 2.12481 -0.00008 0.00000 -0.00130 -0.00130 2.12351 R10 2.12808 -0.00003 0.00000 0.00062 0.00062 2.12869 R11 2.87758 -0.00032 0.00000 -0.00103 -0.00050 2.87709 R12 2.12372 0.00009 0.00000 0.00293 0.00293 2.12665 R13 2.12786 -0.00002 0.00000 0.00011 0.00011 2.12797 R14 2.30433 0.00347 0.00000 0.00272 0.00272 2.30705 R15 2.66707 -0.00036 0.00000 -0.02355 -0.02305 2.64402 R16 2.80845 0.00210 0.00000 0.01898 0.01908 2.82753 R17 2.30624 0.00102 0.00000 0.00133 0.00133 2.30757 R18 2.66999 -0.00220 0.00000 -0.01916 -0.01893 2.65105 R19 2.80155 0.00337 0.00000 0.03492 0.03456 2.83612 R20 2.07782 -0.00005 0.00000 -0.00057 -0.00057 2.07724 R21 2.64064 0.00002 0.00000 -0.00382 -0.00368 2.63696 R22 2.07774 -0.00005 0.00000 -0.00032 -0.00032 2.07742 R23 2.06431 -0.00004 0.00000 0.00352 0.00352 2.06782 R24 2.66438 0.00026 0.00000 0.00823 0.00708 2.67146 R25 2.06334 0.00049 0.00000 0.00026 0.00026 2.06360 A1 2.02628 -0.00016 0.00000 -0.02768 -0.02764 1.99864 A2 2.09784 0.00014 0.00000 0.02035 0.01991 2.11775 A3 1.69475 0.00022 0.00000 0.02865 0.03033 1.72508 A4 2.08910 0.00004 0.00000 -0.00299 -0.00274 2.08636 A5 1.75216 -0.00025 0.00000 -0.00507 -0.00666 1.74551 A6 1.61775 -0.00001 0.00000 0.00428 0.00344 1.62118 A7 2.02288 0.00010 0.00000 0.00793 0.00684 2.02972 A8 2.10025 0.00007 0.00000 0.00664 0.00676 2.10701 A9 1.71479 -0.00043 0.00000 -0.03063 -0.02893 1.68587 A10 2.08784 -0.00003 0.00000 -0.00226 -0.00160 2.08624 A11 1.74080 -0.00001 0.00000 -0.04919 -0.05065 1.69015 A12 1.61496 0.00008 0.00000 0.04745 0.04643 1.66139 A13 1.92347 0.00008 0.00000 -0.00038 0.00012 1.92359 A14 1.87366 0.00001 0.00000 0.00063 0.00084 1.87450 A15 1.98177 -0.00006 0.00000 -0.00895 -0.01026 1.97151 A16 1.85269 0.00008 0.00000 0.00882 0.00865 1.86133 A17 1.91930 0.00006 0.00000 0.00979 0.00957 1.92887 A18 1.90789 -0.00017 0.00000 -0.00909 -0.00813 1.89977 A19 1.98011 0.00018 0.00000 0.00994 0.00942 1.98953 A20 1.92657 -0.00016 0.00000 -0.01351 -0.01339 1.91318 A21 1.87281 -0.00003 0.00000 0.00104 0.00123 1.87404 A22 1.91781 0.00010 0.00000 0.00785 0.00741 1.92521 A23 1.90698 -0.00014 0.00000 -0.00919 -0.00837 1.89861 A24 1.85474 0.00004 0.00000 0.00325 0.00317 1.85790 A25 2.01723 0.00212 0.00000 0.02648 0.02628 2.04352 A26 2.35491 -0.00024 0.00000 -0.00484 -0.00499 2.34992 A27 1.91049 -0.00186 0.00000 -0.02014 -0.02081 1.88967 A28 2.02661 0.00000 0.00000 -0.01414 -0.01370 2.01291 A29 2.34922 0.00143 0.00000 0.02811 0.02856 2.37778 A30 1.90729 -0.00142 0.00000 -0.01386 -0.01480 1.89249 A31 1.87354 0.00298 0.00000 0.03584 0.03540 1.90895 A32 2.10878 -0.00008 0.00000 -0.00402 -0.00369 2.10509 A33 2.06164 0.00000 0.00000 -0.00289 -0.00356 2.05808 A34 2.10091 0.00007 0.00000 0.00629 0.00648 2.10739 A35 2.06110 0.00006 0.00000 0.00391 0.00344 2.06454 A36 2.10914 -0.00006 0.00000 -0.00504 -0.00477 2.10437 A37 2.10145 -0.00002 0.00000 0.00082 0.00088 2.10233 A38 1.72089 0.00045 0.00000 -0.02457 -0.02227 1.69862 A39 1.58665 -0.00059 0.00000 0.05111 0.05315 1.63980 A40 1.86904 0.00012 0.00000 0.01135 0.00694 1.87597 A41 2.10280 -0.00042 0.00000 -0.01878 -0.01912 2.08367 A42 1.86220 0.00054 0.00000 0.01118 0.01110 1.87330 A43 2.20148 -0.00009 0.00000 -0.01595 -0.01642 2.18505 A44 1.72928 0.00023 0.00000 0.09413 0.09679 1.82607 A45 1.87976 -0.00027 0.00000 -0.00904 -0.01412 1.86564 A46 1.55452 0.00000 0.00000 -0.07170 -0.06985 1.48468 A47 1.87103 -0.00025 0.00000 -0.01187 -0.01227 1.85876 A48 2.10514 0.00006 0.00000 0.00310 0.00442 2.10956 A49 2.19854 0.00022 0.00000 0.00914 0.00833 2.20687 D1 2.96522 0.00003 0.00000 0.05996 0.05886 3.02409 D2 0.80405 -0.00011 0.00000 0.05271 0.05256 0.85661 D3 -1.20990 -0.00006 0.00000 0.05532 0.05507 -1.15483 D4 -0.56844 0.00011 0.00000 0.03692 0.03670 -0.53174 D5 -2.72961 -0.00003 0.00000 0.02967 0.03040 -2.69921 D6 1.53962 0.00003 0.00000 0.03228 0.03290 1.57253 D7 1.16256 -0.00003 0.00000 0.03808 0.03599 1.19855 D8 -0.99862 -0.00018 0.00000 0.03082 0.02968 -0.96893 D9 -3.01256 -0.00012 0.00000 0.03343 0.03219 -2.98037 D10 0.03042 -0.00023 0.00000 -0.02974 -0.03012 0.00030 D11 -2.94694 -0.00018 0.00000 -0.02608 -0.02556 -2.97250 D12 -2.70290 -0.00024 0.00000 0.00536 0.00473 -2.69817 D13 0.60292 -0.00019 0.00000 0.00901 0.00929 0.61221 D14 1.77261 0.00005 0.00000 0.00927 0.01095 1.78355 D15 -1.20475 0.00010 0.00000 0.01293 0.01550 -1.18925 D16 -1.19138 0.00066 0.00000 0.15766 0.15756 -1.03382 D17 0.92100 0.00017 0.00000 0.14537 0.14511 1.06611 D18 -3.12025 -0.00013 0.00000 0.15188 0.15229 -2.96796 D19 0.87272 0.00049 0.00000 0.13541 0.13532 1.00804 D20 2.98509 0.00000 0.00000 0.12313 0.12288 3.10797 D21 -1.05615 -0.00030 0.00000 0.12963 0.13006 -0.92609 D22 2.98201 0.00049 0.00000 0.13254 0.13223 3.11424 D23 -1.18880 0.00000 0.00000 0.12025 0.11978 -1.06902 D24 1.05314 -0.00030 0.00000 0.12675 0.12696 1.18010 D25 -0.79422 0.00025 0.00000 0.08069 0.08065 -0.71357 D26 1.21615 0.00040 0.00000 0.09129 0.09144 1.30760 D27 -2.95620 0.00015 0.00000 0.07469 0.07553 -2.88067 D28 2.74482 -0.00014 0.00000 0.04683 0.04611 2.79093 D29 -1.52799 0.00001 0.00000 0.05743 0.05690 -1.47109 D30 0.58284 -0.00024 0.00000 0.04083 0.04099 0.62383 D31 1.02432 -0.00022 0.00000 0.02102 0.02228 1.04660 D32 3.03470 -0.00007 0.00000 0.03163 0.03307 3.06776 D33 -1.13765 -0.00031 0.00000 0.01502 0.01715 -1.12050 D34 2.95656 -0.00023 0.00000 -0.03068 -0.03151 2.92505 D35 -0.02331 -0.00011 0.00000 -0.02860 -0.02851 -0.05183 D36 -0.60028 0.00019 0.00000 0.00487 0.00449 -0.59579 D37 2.70304 0.00030 0.00000 0.00695 0.00749 2.71052 D38 1.19227 0.00022 0.00000 -0.02461 -0.02725 1.16503 D39 -1.78760 0.00033 0.00000 -0.02254 -0.02425 -1.81185 D40 1.20244 -0.00002 0.00000 0.11560 0.11552 1.31796 D41 -3.13589 -0.00027 0.00000 0.13814 0.13776 -2.99813 D42 -0.90727 -0.00009 0.00000 0.11790 0.11959 -0.78767 D43 -0.86077 -0.00001 0.00000 0.12828 0.12656 -0.73420 D44 1.08408 -0.00026 0.00000 0.15082 0.14881 1.23289 D45 -2.97048 -0.00008 0.00000 0.13057 0.13064 -2.83984 D46 -2.96631 0.00001 0.00000 0.12742 0.12683 -2.83948 D47 -1.02146 -0.00025 0.00000 0.14996 0.14907 -0.87238 D48 1.20717 -0.00007 0.00000 0.12971 0.13091 1.33807 D49 -0.01041 0.00008 0.00000 -0.05747 -0.05740 -0.06781 D50 2.15553 0.00008 0.00000 -0.06190 -0.06235 2.09319 D51 -2.09910 0.00010 0.00000 -0.05881 -0.05918 -2.15828 D52 -2.17465 -0.00003 0.00000 -0.05795 -0.05736 -2.23201 D53 -0.00870 -0.00003 0.00000 -0.06239 -0.06231 -0.07101 D54 2.01985 -0.00002 0.00000 -0.05930 -0.05915 1.96070 D55 2.08108 -0.00007 0.00000 -0.06892 -0.06852 2.01256 D56 -2.03616 -0.00007 0.00000 -0.07335 -0.07347 -2.10963 D57 -0.00761 -0.00005 0.00000 -0.07027 -0.07031 -0.07792 D58 3.09069 0.00045 0.00000 0.07897 0.08175 -3.11075 D59 -0.02027 -0.00022 0.00000 0.03816 0.03953 0.01926 D60 1.25947 -0.00098 0.00000 -0.05587 -0.05257 1.20690 D61 -0.41916 -0.00047 0.00000 -0.09720 -0.09749 -0.51665 D62 -3.08934 -0.00053 0.00000 -0.04982 -0.05061 -3.13995 D63 -1.92115 -0.00008 0.00000 -0.00318 0.00095 -1.92021 D64 2.68341 0.00043 0.00000 -0.04450 -0.04398 2.63943 D65 0.01322 0.00037 0.00000 0.00287 0.00291 0.01613 D66 -3.13267 0.00036 0.00000 -0.05478 -0.05718 3.09334 D67 0.01960 -0.00003 0.00000 -0.06383 -0.06525 -0.04565 D68 -1.18782 -0.00044 0.00000 0.07989 0.07669 -1.11113 D69 -3.13960 -0.00017 0.00000 0.05583 0.05647 -3.08312 D70 0.45848 -0.00029 0.00000 0.05292 0.05364 0.51212 D71 1.94031 0.00003 0.00000 0.09083 0.08674 2.02706 D72 -0.01147 0.00030 0.00000 0.06677 0.06653 0.05506 D73 -2.69658 0.00018 0.00000 0.06386 0.06370 -2.63288 D74 -0.00529 0.00007 0.00000 -0.03336 -0.03346 -0.03875 D75 2.97532 -0.00005 0.00000 -0.03599 -0.03700 2.93832 D76 -2.98342 0.00013 0.00000 -0.02872 -0.02791 -3.01132 D77 -0.00281 0.00001 0.00000 -0.03135 -0.03144 -0.03425 D78 -0.01835 0.00031 0.00000 -0.15716 -0.15707 -0.17542 D79 1.82817 0.00036 0.00000 -0.05972 -0.05896 1.76921 D80 -1.80125 0.00042 0.00000 -0.05913 -0.05773 -1.85898 D81 -1.84753 -0.00045 0.00000 -0.13860 -0.13932 -1.98685 D82 -0.00102 -0.00040 0.00000 -0.04116 -0.04120 -0.04222 D83 2.65275 -0.00034 0.00000 -0.04057 -0.03997 2.61278 D84 1.79996 -0.00042 0.00000 -0.08745 -0.08872 1.71124 D85 -2.63671 -0.00037 0.00000 0.00999 0.00939 -2.62732 D86 0.01706 -0.00031 0.00000 0.01059 0.01062 0.02768 Item Value Threshold Converged? Maximum Force 0.003468 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.474662 0.001800 NO RMS Displacement 0.100031 0.001200 NO Predicted change in Energy=-8.121860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.437716 -1.296530 0.167723 2 6 0 -1.494627 1.411104 0.037226 3 1 0 -1.317372 2.484908 -0.128498 4 1 0 -1.268670 -2.386261 0.166383 5 6 0 -1.199807 0.897330 1.402197 6 1 0 -0.252796 1.357951 1.794282 7 1 0 -2.031147 1.243086 2.079122 8 6 0 -1.118007 -0.621855 1.460111 9 1 0 -0.099463 -0.944958 1.813161 10 1 0 -1.854294 -0.995663 2.225740 11 6 0 1.302061 -1.269929 -0.088660 12 8 0 1.656481 -2.398858 0.211923 13 6 0 1.420748 1.006498 0.089696 14 8 0 1.900193 2.009643 0.594624 15 8 0 1.981456 -0.206724 0.516031 16 6 0 -2.341068 -0.700378 -0.715385 17 1 0 -2.906009 -1.310198 -1.434598 18 6 0 -2.351234 0.692545 -0.798187 19 1 0 -2.899843 1.198766 -1.605209 20 6 0 0.247392 -0.702982 -0.985908 21 1 0 -0.064591 -1.266371 -1.870574 22 6 0 0.340716 0.705456 -0.907968 23 1 0 0.094942 1.416649 -1.699350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711375 0.000000 3 H 3.794932 1.100881 0.000000 4 H 1.102766 3.806274 4.880330 0.000000 5 C 2.528547 1.487961 2.208450 3.509124 0.000000 6 H 3.331066 2.152258 2.469907 4.207277 1.123714 7 H 3.233459 2.117882 2.631574 4.172781 1.126455 8 C 1.492537 2.509854 3.495054 2.193071 1.522488 9 H 2.149881 3.263657 4.125206 2.481184 2.184874 10 H 2.121201 3.272840 4.236165 2.552973 2.165640 11 C 2.751875 3.876241 4.578408 2.814232 3.630290 12 O 3.284986 4.947303 5.728077 2.925533 4.521061 13 C 3.671626 2.943785 3.119392 4.330088 2.932897 14 O 4.717485 3.491955 3.331893 5.435905 3.391079 15 O 3.605514 3.863906 4.306108 3.928862 3.482048 16 C 1.396897 2.396089 3.396828 2.183976 2.887785 17 H 2.173362 3.400552 4.316537 2.530203 3.978908 18 C 2.392471 1.395714 2.174838 3.403144 2.491869 19 H 3.392287 2.171938 2.517748 4.318759 3.467777 20 C 2.126676 2.924174 3.653257 2.541584 3.218451 21 H 2.457852 3.585188 4.321618 2.617853 4.084280 22 C 2.885806 2.181700 2.554072 3.647337 2.783323 23 H 3.632677 2.354243 2.367148 4.450003 3.400832 6 7 8 9 10 6 H 0.000000 7 H 1.804677 0.000000 8 C 2.186297 2.166796 0.000000 9 H 2.308086 2.930814 1.125376 0.000000 10 H 2.879314 2.250504 1.126072 1.803392 0.000000 11 C 3.587312 4.703700 2.945406 2.384701 3.923550 12 O 4.501424 5.508973 3.523279 2.785880 4.283685 13 C 2.414516 3.991161 3.312831 3.014889 4.392861 14 O 2.549362 4.271625 4.096753 3.770030 5.078245 15 O 3.012311 4.543807 3.266541 2.560812 4.272997 16 C 3.859537 3.417949 2.496963 3.387942 2.995723 17 H 4.958248 4.430674 3.471326 4.307904 3.821401 18 C 3.401045 2.946941 2.889361 3.817201 3.498733 19 H 4.311466 3.785617 3.985698 4.911511 4.537054 20 C 3.496726 4.286412 2.802482 2.830839 3.849341 21 H 4.511503 5.075905 3.552259 3.697895 4.478404 22 C 2.842563 3.851946 3.081789 3.212813 4.187123 23 H 3.511387 4.339036 3.950815 4.237065 5.002510 11 12 13 14 15 11 C 0.000000 12 O 1.220838 0.000000 13 C 2.286485 3.415693 0.000000 14 O 3.402974 4.431787 1.221115 0.000000 15 O 1.399155 2.236860 1.402876 2.219248 0.000000 16 C 3.740262 4.441298 4.208662 5.200830 4.521536 17 H 4.418260 4.971169 5.139200 6.183742 5.376794 18 C 4.207290 5.161286 3.887769 4.663615 4.616065 19 H 5.103956 6.083170 4.645124 5.342017 5.504738 20 C 1.496265 2.509248 2.335810 3.547981 2.347142 21 H 2.245655 2.929405 3.348854 4.546410 3.317385 22 C 2.344694 3.552767 1.500809 2.527975 2.356241 23 H 3.356957 4.544168 2.264215 2.978740 3.331995 16 17 18 19 20 16 C 0.000000 17 H 1.099230 0.000000 18 C 1.395419 2.173424 0.000000 19 H 2.170430 2.514766 1.099325 0.000000 20 C 2.602559 3.242525 2.955603 3.728977 0.000000 21 H 2.614796 2.875004 3.196263 3.766427 1.094246 22 C 3.034044 3.857645 2.694218 3.351228 1.413676 23 H 3.374039 4.063434 2.705586 3.004176 2.241668 21 22 23 21 H 0.000000 22 C 2.231364 0.000000 23 H 2.693207 1.092011 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 -1.193392 -1.375758 0.326979 2 6 0 -1.558591 1.282884 -0.060063 3 1 0 -1.516445 2.344782 -0.347355 4 1 0 -0.906885 -2.437087 0.414085 5 6 0 -1.081866 0.951255 1.309894 6 1 0 -0.158277 1.543178 1.553500 7 1 0 -1.878509 1.283866 2.033517 8 6 0 -0.829060 -0.537147 1.506665 9 1 0 0.247474 -0.717596 1.780498 10 1 0 -1.444467 -0.897318 2.378210 11 6 0 1.490523 -1.105299 -0.217330 12 8 0 1.993225 -2.154420 0.152917 13 6 0 1.375437 1.177556 -0.275142 14 8 0 1.787587 2.271933 0.076415 15 8 0 2.103352 0.079095 0.206091 16 6 0 -2.235840 -0.971000 -0.510156 17 1 0 -2.795878 -1.707915 -1.103130 18 6 0 -2.406280 0.396925 -0.726783 19 1 0 -3.080685 0.756132 -1.517141 20 6 0 0.300212 -0.745970 -1.049708 21 1 0 -0.030214 -1.429719 -1.837539 22 6 0 0.245635 0.664921 -1.119642 23 1 0 -0.150091 1.258619 -1.946328 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317031 0.8770169 0.6698497 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6332111257 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999092 0.037711 -0.004422 -0.019309 Ang= 4.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486875433805E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003900031 0.001190435 0.001726731 2 6 0.005637366 -0.001887105 -0.000167721 3 1 -0.001488165 0.000859730 0.000545538 4 1 -0.000542246 -0.000216280 -0.002116072 5 6 -0.001801843 -0.001066660 0.000393928 6 1 -0.000468012 -0.000443004 0.000613548 7 1 0.000472379 0.000491445 0.000302591 8 6 -0.000282249 -0.000541135 0.001574741 9 1 -0.001006033 0.000930687 0.000805439 10 1 0.000281921 -0.000284266 0.000029007 11 6 -0.007225460 0.000814162 -0.006610745 12 8 0.000552975 0.001897983 -0.000373260 13 6 -0.008327573 0.001242830 -0.008692160 14 8 -0.002070673 0.000126135 -0.002982086 15 8 0.009750950 -0.003283096 0.009932324 16 6 -0.001013759 0.002735505 -0.001449828 17 1 -0.000042688 0.000203756 -0.000360261 18 6 0.000022086 -0.001340027 -0.000851876 19 1 -0.000531663 -0.000056500 0.000192672 20 6 0.002038447 -0.003743779 0.001051994 21 1 -0.001215205 0.000227643 0.000881013 22 6 0.000425069 0.002859783 0.006692391 23 1 0.002934344 -0.000718244 -0.001137910 ------------------------------------------------------------------- Cartesian Forces: Max 0.009932324 RMS 0.003040860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009155608 RMS 0.001540229 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07003 0.00195 0.00223 0.00690 0.00963 Eigenvalues --- 0.01174 0.01522 0.01746 0.02042 0.02557 Eigenvalues --- 0.02596 0.03040 0.03127 0.03238 0.03326 Eigenvalues --- 0.03820 0.03887 0.04208 0.04335 0.04567 Eigenvalues --- 0.04799 0.05236 0.05491 0.06969 0.07358 Eigenvalues --- 0.07705 0.08278 0.08769 0.09307 0.09612 Eigenvalues --- 0.10902 0.10994 0.11460 0.13063 0.13329 Eigenvalues --- 0.13991 0.14830 0.15958 0.18142 0.28533 Eigenvalues --- 0.29383 0.30324 0.32128 0.32156 0.32429 Eigenvalues --- 0.32696 0.33450 0.33516 0.36362 0.37269 Eigenvalues --- 0.38643 0.38832 0.39214 0.41150 0.41292 Eigenvalues --- 0.43442 0.47822 0.52120 0.67247 0.76083 Eigenvalues --- 0.93564 1.17706 1.31817 Eigenvectors required to have negative eigenvalues: R4 R8 D80 D83 D73 1 0.47930 0.47723 0.18654 0.16555 -0.15862 D64 D13 D12 D36 D84 1 0.15835 -0.15725 -0.15589 0.15450 -0.15279 RFO step: Lambda0=2.616842393D-04 Lambda=-2.76689328D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05693507 RMS(Int)= 0.00127461 Iteration 2 RMS(Cart)= 0.00164013 RMS(Int)= 0.00042257 Iteration 3 RMS(Cart)= 0.00000114 RMS(Int)= 0.00042257 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08392 0.00013 0.00000 -0.00038 -0.00038 2.08354 R2 2.82049 0.00151 0.00000 -0.00341 -0.00332 2.81716 R3 2.63975 0.00152 0.00000 -0.00446 -0.00436 2.63539 R4 4.01884 -0.00166 0.00000 0.06717 0.06720 4.08604 R5 2.08036 0.00052 0.00000 0.00201 0.00201 2.08237 R6 2.81184 0.00133 0.00000 0.00243 0.00243 2.81427 R7 2.63752 0.00021 0.00000 -0.00346 -0.00349 2.63403 R8 4.12282 -0.00059 0.00000 0.00037 0.00023 4.12305 R9 2.12351 -0.00036 0.00000 0.00025 0.00025 2.12376 R10 2.12869 -0.00002 0.00000 -0.00030 -0.00030 2.12839 R11 2.87709 -0.00038 0.00000 -0.00089 -0.00078 2.87630 R12 2.12665 -0.00093 0.00000 -0.00206 -0.00206 2.12459 R13 2.12797 -0.00007 0.00000 -0.00029 -0.00029 2.12768 R14 2.30705 -0.00169 0.00000 -0.00122 -0.00122 2.30583 R15 2.64402 0.00513 0.00000 0.01577 0.01597 2.65998 R16 2.82753 -0.00354 0.00000 -0.01392 -0.01390 2.81363 R17 2.30757 -0.00194 0.00000 -0.00075 -0.00075 2.30682 R18 2.65105 0.00673 0.00000 0.01496 0.01506 2.66611 R19 2.83612 -0.00916 0.00000 -0.02310 -0.02324 2.81288 R20 2.07724 0.00014 0.00000 0.00052 0.00052 2.07777 R21 2.63696 -0.00293 0.00000 0.00268 0.00275 2.63971 R22 2.07742 0.00010 0.00000 0.00028 0.00028 2.07770 R23 2.06782 -0.00048 0.00000 -0.00319 -0.00319 2.06464 R24 2.67146 -0.00061 0.00000 -0.00578 -0.00615 2.66531 R25 2.06360 -0.00030 0.00000 0.00101 0.00101 2.06461 A1 1.99864 0.00047 0.00000 0.01835 0.01828 2.01692 A2 2.11775 -0.00064 0.00000 -0.01309 -0.01345 2.10430 A3 1.72508 -0.00051 0.00000 -0.01775 -0.01723 1.70785 A4 2.08636 0.00008 0.00000 0.00550 0.00562 2.09198 A5 1.74551 0.00214 0.00000 0.00293 0.00245 1.74796 A6 1.62118 -0.00137 0.00000 -0.01115 -0.01149 1.60969 A7 2.02972 0.00032 0.00000 -0.00177 -0.00238 2.02735 A8 2.10701 -0.00068 0.00000 -0.00505 -0.00500 2.10201 A9 1.68587 0.00030 0.00000 0.01415 0.01468 1.70054 A10 2.08624 -0.00005 0.00000 -0.00145 -0.00111 2.08513 A11 1.69015 0.00215 0.00000 0.04044 0.03998 1.73013 A12 1.66139 -0.00126 0.00000 -0.03057 -0.03098 1.63042 A13 1.92359 0.00070 0.00000 0.00139 0.00154 1.92513 A14 1.87450 -0.00013 0.00000 -0.00230 -0.00229 1.87220 A15 1.97151 -0.00017 0.00000 0.00723 0.00695 1.97846 A16 1.86133 -0.00036 0.00000 -0.00464 -0.00468 1.85666 A17 1.92887 -0.00056 0.00000 -0.00669 -0.00688 1.92199 A18 1.89977 0.00052 0.00000 0.00452 0.00487 1.90464 A19 1.98953 -0.00080 0.00000 -0.00566 -0.00575 1.98378 A20 1.91318 0.00119 0.00000 0.00930 0.00928 1.92246 A21 1.87404 0.00001 0.00000 0.00030 0.00036 1.87441 A22 1.92521 -0.00073 0.00000 -0.00703 -0.00723 1.91798 A23 1.89861 0.00076 0.00000 0.00689 0.00718 1.90579 A24 1.85790 -0.00039 0.00000 -0.00350 -0.00352 1.85438 A25 2.04352 -0.00252 0.00000 -0.01586 -0.01585 2.02766 A26 2.34992 -0.00048 0.00000 0.00079 0.00079 2.35071 A27 1.88967 0.00300 0.00000 0.01532 0.01512 1.90479 A28 2.01291 0.00144 0.00000 0.01211 0.01228 2.02519 A29 2.37778 -0.00538 0.00000 -0.02415 -0.02397 2.35381 A30 1.89249 0.00394 0.00000 0.01202 0.01164 1.90414 A31 1.90895 -0.00772 0.00000 -0.02624 -0.02633 1.88262 A32 2.10509 0.00045 0.00000 0.00270 0.00277 2.10786 A33 2.05808 -0.00014 0.00000 0.00300 0.00284 2.06093 A34 2.10739 -0.00032 0.00000 -0.00565 -0.00561 2.10178 A35 2.06454 0.00029 0.00000 -0.00157 -0.00184 2.06269 A36 2.10437 0.00002 0.00000 0.00350 0.00365 2.10802 A37 2.10233 -0.00030 0.00000 -0.00168 -0.00161 2.10072 A38 1.69862 0.00034 0.00000 0.01338 0.01421 1.71283 A39 1.63980 -0.00053 0.00000 -0.04433 -0.04365 1.59615 A40 1.87597 0.00035 0.00000 -0.00188 -0.00330 1.87268 A41 2.08367 0.00054 0.00000 0.01852 0.01835 2.10203 A42 1.87330 -0.00050 0.00000 -0.00614 -0.00626 1.86704 A43 2.18505 -0.00005 0.00000 0.00944 0.00896 2.19402 A44 1.82607 -0.00033 0.00000 -0.05755 -0.05662 1.76946 A45 1.86564 -0.00043 0.00000 0.01064 0.00893 1.87457 A46 1.48468 0.00123 0.00000 0.05159 0.05208 1.53675 A47 1.85876 0.00130 0.00000 0.00719 0.00717 1.86592 A48 2.10956 -0.00152 0.00000 -0.01122 -0.01056 2.09900 A49 2.20687 -0.00019 0.00000 -0.00282 -0.00354 2.20334 D1 3.02409 -0.00021 0.00000 -0.02653 -0.02702 2.99707 D2 0.85661 0.00041 0.00000 -0.02037 -0.02048 0.83613 D3 -1.15483 0.00025 0.00000 -0.02118 -0.02132 -1.17615 D4 -0.53174 -0.00057 0.00000 -0.00343 -0.00352 -0.53525 D5 -2.69921 0.00005 0.00000 0.00273 0.00302 -2.69620 D6 1.57253 -0.00010 0.00000 0.00192 0.00218 1.57471 D7 1.19855 -0.00087 0.00000 -0.01334 -0.01411 1.18443 D8 -0.96893 -0.00025 0.00000 -0.00718 -0.00758 -0.97651 D9 -2.98037 -0.00041 0.00000 -0.00799 -0.00841 -2.98879 D10 0.00030 0.00057 0.00000 0.01896 0.01872 0.01902 D11 -2.97250 0.00062 0.00000 0.01921 0.01926 -2.95324 D12 -2.69817 0.00067 0.00000 -0.01373 -0.01392 -2.71209 D13 0.61221 0.00072 0.00000 -0.01348 -0.01339 0.59882 D14 1.78355 -0.00103 0.00000 -0.01153 -0.01093 1.77262 D15 -1.18925 -0.00098 0.00000 -0.01129 -0.01040 -1.19965 D16 -1.03382 -0.00123 0.00000 -0.09106 -0.09108 -1.12490 D17 1.06611 -0.00073 0.00000 -0.07848 -0.07858 0.98753 D18 -2.96796 -0.00091 0.00000 -0.08911 -0.08894 -3.05690 D19 1.00804 -0.00031 0.00000 -0.07595 -0.07606 0.93198 D20 3.10797 0.00019 0.00000 -0.06338 -0.06356 3.04442 D21 -0.92609 0.00001 0.00000 -0.07401 -0.07392 -1.00001 D22 3.11424 -0.00020 0.00000 -0.07244 -0.07258 3.04166 D23 -1.06902 0.00030 0.00000 -0.05986 -0.06007 -1.12909 D24 1.18010 0.00012 0.00000 -0.07049 -0.07043 1.10967 D25 -0.71357 -0.00093 0.00000 -0.04036 -0.04036 -0.75392 D26 1.30760 -0.00106 0.00000 -0.04642 -0.04638 1.26121 D27 -2.88067 -0.00060 0.00000 -0.03795 -0.03761 -2.91828 D28 2.79093 0.00042 0.00000 -0.01537 -0.01559 2.77534 D29 -1.47109 0.00028 0.00000 -0.02144 -0.02162 -1.49271 D30 0.62383 0.00074 0.00000 -0.01296 -0.01285 0.61098 D31 1.04660 0.00062 0.00000 -0.00338 -0.00286 1.04373 D32 3.06776 0.00048 0.00000 -0.00945 -0.00889 3.05887 D33 -1.12050 0.00094 0.00000 -0.00097 -0.00012 -1.12062 D34 2.92505 0.00020 0.00000 0.02217 0.02192 2.94697 D35 -0.05183 0.00012 0.00000 0.02066 0.02069 -0.03113 D36 -0.59579 -0.00098 0.00000 -0.00320 -0.00332 -0.59911 D37 2.71052 -0.00106 0.00000 -0.00472 -0.00455 2.70597 D38 1.16503 0.00077 0.00000 0.02553 0.02467 1.18970 D39 -1.81185 0.00069 0.00000 0.02401 0.02344 -1.78841 D40 1.31796 -0.00117 0.00000 -0.06642 -0.06640 1.25156 D41 -2.99813 -0.00003 0.00000 -0.07921 -0.07933 -3.07746 D42 -0.78767 0.00011 0.00000 -0.06469 -0.06388 -0.85156 D43 -0.73420 -0.00196 0.00000 -0.07518 -0.07575 -0.80995 D44 1.23289 -0.00083 0.00000 -0.08797 -0.08868 1.14421 D45 -2.83984 -0.00069 0.00000 -0.07346 -0.07323 -2.91307 D46 -2.83948 -0.00205 0.00000 -0.07494 -0.07500 -2.91448 D47 -0.87238 -0.00092 0.00000 -0.08772 -0.08793 -0.96032 D48 1.33807 -0.00078 0.00000 -0.07321 -0.07248 1.26559 D49 -0.06781 0.00005 0.00000 0.01484 0.01490 -0.05291 D50 2.09319 0.00046 0.00000 0.01743 0.01728 2.11046 D51 -2.15828 0.00002 0.00000 0.01325 0.01310 -2.14518 D52 -2.23201 -0.00032 0.00000 0.01279 0.01304 -2.21898 D53 -0.07101 0.00009 0.00000 0.01538 0.01541 -0.05560 D54 1.96070 -0.00035 0.00000 0.01120 0.01124 1.97194 D55 2.01256 0.00013 0.00000 0.01956 0.01976 2.03231 D56 -2.10963 0.00054 0.00000 0.02214 0.02213 -2.08750 D57 -0.07792 0.00011 0.00000 0.01796 0.01796 -0.05996 D58 -3.11075 -0.00071 0.00000 -0.04289 -0.04196 3.13047 D59 0.01926 -0.00061 0.00000 -0.02523 -0.02471 -0.00545 D60 1.20690 -0.00005 0.00000 0.02170 0.02273 1.22963 D61 -0.51665 0.00025 0.00000 0.06156 0.06152 -0.45513 D62 -3.13995 0.00032 0.00000 0.02322 0.02296 -3.11699 D63 -1.92021 -0.00016 0.00000 -0.00027 0.00109 -1.91912 D64 2.63943 0.00014 0.00000 0.03959 0.03987 2.67930 D65 0.01613 0.00021 0.00000 0.00125 0.00131 0.01744 D66 3.09334 0.00073 0.00000 0.03267 0.03177 3.12511 D67 -0.04565 0.00056 0.00000 0.03812 0.03760 -0.00805 D68 -1.11113 -0.00056 0.00000 -0.03890 -0.04003 -1.15116 D69 -3.08312 -0.00047 0.00000 -0.02888 -0.02876 -3.11188 D70 0.51212 0.00027 0.00000 -0.01544 -0.01513 0.49699 D71 2.02706 -0.00032 0.00000 -0.04592 -0.04731 1.97974 D72 0.05506 -0.00023 0.00000 -0.03590 -0.03604 0.01902 D73 -2.63288 0.00051 0.00000 -0.02246 -0.02242 -2.65530 D74 -0.03875 0.00027 0.00000 0.01968 0.01962 -0.01914 D75 2.93832 0.00038 0.00000 0.02170 0.02136 2.95968 D76 -3.01132 0.00024 0.00000 0.01908 0.01931 -2.99202 D77 -0.03425 0.00035 0.00000 0.02110 0.02105 -0.01320 D78 -0.17542 0.00032 0.00000 0.08984 0.08988 -0.08555 D79 1.76921 0.00034 0.00000 0.03249 0.03278 1.80199 D80 -1.85898 -0.00087 0.00000 0.01546 0.01600 -1.84298 D81 -1.98685 0.00000 0.00000 0.07805 0.07777 -1.90908 D82 -0.04222 0.00001 0.00000 0.02069 0.02067 -0.02154 D83 2.61278 -0.00120 0.00000 0.00366 0.00389 2.61667 D84 1.71124 -0.00013 0.00000 0.03387 0.03343 1.74467 D85 -2.62732 -0.00011 0.00000 -0.02348 -0.02366 -2.65098 D86 0.02768 -0.00132 0.00000 -0.04052 -0.04045 -0.01277 Item Value Threshold Converged? Maximum Force 0.009156 0.000450 NO RMS Force 0.001540 0.000300 NO Maximum Displacement 0.286758 0.001800 NO RMS Displacement 0.057108 0.001200 NO Predicted change in Energy=-1.493410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.472684 -1.306877 0.164131 2 6 0 -1.453624 1.403208 0.069881 3 1 0 -1.271047 2.481534 -0.064860 4 1 0 -1.322953 -2.398371 0.120939 5 6 0 -1.182404 0.856092 1.428172 6 1 0 -0.219504 1.272545 1.831180 7 1 0 -1.999066 1.229251 2.108138 8 6 0 -1.153700 -0.665099 1.471337 9 1 0 -0.152914 -1.018454 1.842268 10 1 0 -1.913052 -1.028584 2.218974 11 6 0 1.311702 -1.225174 -0.045831 12 8 0 1.699851 -2.330690 0.294828 13 6 0 1.397828 1.050566 0.017052 14 8 0 1.850768 2.101124 0.442878 15 8 0 1.970129 -0.127934 0.540587 16 6 0 -2.338667 -0.673989 -0.727162 17 1 0 -2.898995 -1.253823 -1.474651 18 6 0 -2.319594 0.721617 -0.783581 19 1 0 -2.854832 1.252844 -1.583678 20 6 0 0.266666 -0.724552 -0.980783 21 1 0 -0.053953 -1.333061 -1.829667 22 6 0 0.332669 0.684106 -0.955990 23 1 0 0.084720 1.356948 -1.780282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711790 0.000000 3 H 3.800678 1.101942 0.000000 4 H 1.102562 3.804166 4.883716 0.000000 5 C 2.522003 1.489246 2.208861 3.510006 0.000000 6 H 3.317067 2.154599 2.482411 4.197398 1.123843 7 H 3.238548 2.117135 2.611541 4.191149 1.126294 8 C 1.490778 2.516332 3.503566 2.203737 1.522074 9 H 2.154327 3.270727 4.139720 2.497226 2.178359 10 H 2.119847 3.277696 4.236626 2.574157 2.170534 11 C 2.793486 3.816910 4.517813 2.888877 3.567200 12 O 3.336203 4.892545 5.666843 3.028558 4.443809 13 C 3.717393 2.873660 3.029401 4.394156 2.947317 14 O 4.768386 3.397826 3.185630 5.515578 3.423600 15 O 3.658495 3.779953 4.204891 4.021862 3.419733 16 C 1.394588 2.394436 3.396436 2.173578 2.885057 17 H 2.173196 3.396246 4.311684 2.517897 3.978041 18 C 2.393785 1.393867 2.171018 3.397907 2.490610 19 H 3.393721 2.172614 2.514928 4.310886 3.467805 20 C 2.162237 2.930982 3.671847 2.557801 3.225105 21 H 2.447185 3.613105 4.375728 2.559318 4.084031 22 C 2.911698 2.181825 2.568416 3.660946 2.830062 23 H 3.647219 2.406604 2.458753 4.438310 3.485776 6 7 8 9 10 6 H 0.000000 7 H 1.801505 0.000000 8 C 2.180980 2.169959 0.000000 9 H 2.291994 2.920812 1.124287 0.000000 10 H 2.883346 2.262190 1.125921 1.800026 0.000000 11 C 3.479420 4.650266 2.948506 2.398490 3.945507 12 O 4.362064 5.444562 3.507295 2.747594 4.295449 13 C 2.440512 3.992926 3.401286 3.164974 4.487009 14 O 2.626776 4.284212 4.211477 3.962929 5.207296 15 O 2.901976 4.478133 3.303505 2.644752 4.325187 16 C 3.850319 3.431702 2.497523 3.390891 2.997766 17 H 4.948810 4.451057 3.474406 4.312576 3.829579 18 C 3.398658 2.953383 2.892568 3.823276 3.499116 19 H 4.313537 3.789776 3.988167 4.918970 4.533434 20 C 3.483087 4.300270 2.834408 2.869154 3.883561 21 H 4.496487 5.084803 3.542915 3.686717 4.465473 22 C 2.901632 3.888837 3.149851 3.311306 4.249349 23 H 3.625235 4.413420 4.024348 4.338418 5.067139 11 12 13 14 15 11 C 0.000000 12 O 1.220195 0.000000 13 C 2.278237 3.406064 0.000000 14 O 3.404950 4.436853 1.220718 0.000000 15 O 1.407603 2.232842 1.410843 2.234389 0.000000 16 C 3.754092 4.483162 4.182025 5.159613 4.524498 17 H 4.446607 5.043816 5.098831 6.123139 5.388615 18 C 4.185759 5.160958 3.816864 4.560610 4.569123 19 H 5.085819 6.092261 4.548448 5.193186 5.449706 20 C 1.488911 2.502175 2.329431 3.538451 2.360573 21 H 2.249160 2.929944 3.346598 4.537185 3.341757 22 C 2.330717 3.538747 1.488512 2.503876 2.362292 23 H 3.343823 4.529172 2.246894 2.935160 3.338573 16 17 18 19 20 16 C 0.000000 17 H 1.099507 0.000000 18 C 1.396877 2.171554 0.000000 19 H 2.170883 2.509426 1.099471 0.000000 20 C 2.618137 3.247375 2.969686 3.743972 0.000000 21 H 2.621033 2.868202 3.232512 3.819992 1.092558 22 C 3.005465 3.803713 2.658126 3.298124 1.410422 23 H 3.332652 3.976442 2.679138 2.947958 2.237173 21 22 23 21 H 0.000000 22 C 2.231984 0.000000 23 H 2.694033 1.092544 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 -1.274031 -1.382623 0.235825 2 6 0 -1.469039 1.314542 0.033133 3 1 0 -1.381075 2.395895 -0.159777 4 1 0 -1.046033 -2.461274 0.222766 5 6 0 -1.042198 0.851537 1.382684 6 1 0 -0.082875 1.354572 1.682147 7 1 0 -1.823885 1.195613 2.116928 8 6 0 -0.894424 -0.660003 1.483278 9 1 0 0.158290 -0.922687 1.777915 10 1 0 -1.557437 -1.042609 2.308944 11 6 0 1.468024 -1.109717 -0.222678 12 8 0 1.966677 -2.167451 0.125773 13 6 0 1.386043 1.166775 -0.257727 14 8 0 1.792512 2.265790 0.084474 15 8 0 2.088782 0.058045 0.259336 16 6 0 -2.258436 -0.855640 -0.599705 17 1 0 -2.834785 -1.508223 -1.271176 18 6 0 -2.350335 0.533618 -0.712750 19 1 0 -2.990659 0.987404 -1.482751 20 6 0 0.312063 -0.729460 -1.080592 21 1 0 -0.032612 -1.397960 -1.873051 22 6 0 0.272722 0.679930 -1.117474 23 1 0 -0.095017 1.294453 -1.942569 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2216905 0.8801548 0.6747515 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5306782474 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 -0.021939 0.004247 0.010363 Ang= -2.82 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) = -0.501809846662E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000305754 -0.000053911 0.000313252 2 6 0.000254302 -0.000384149 0.000071170 3 1 0.000028003 -0.000004088 0.000296523 4 1 0.000052689 0.000057379 -0.000378889 5 6 -0.000036929 -0.000111659 -0.000168812 6 1 0.000039458 -0.000095324 -0.000082476 7 1 0.000111896 0.000110129 0.000067104 8 6 0.000115886 -0.000152007 -0.000097799 9 1 -0.000177665 -0.000129121 0.000196393 10 1 -0.000112336 0.000072805 -0.000075812 11 6 -0.000061371 -0.000464135 -0.001320252 12 8 0.000199232 -0.001003889 0.000422816 13 6 -0.000794814 0.000424070 0.000709539 14 8 0.000430574 -0.000480470 -0.000668988 15 8 -0.000363283 0.001530248 0.000354801 16 6 0.000019789 0.000168788 0.000146617 17 1 0.000142769 -0.000004690 -0.000101008 18 6 0.000032366 0.000338465 -0.000098399 19 1 0.000023459 -0.000018274 -0.000031527 20 6 0.001369590 0.001060134 0.000242513 21 1 -0.000514193 -0.000384114 0.000434217 22 6 -0.000486783 -0.000162257 -0.000081326 23 1 0.000033114 -0.000313929 -0.000149660 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530248 RMS 0.000436082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090960 RMS 0.000202783 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 25 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06988 0.00193 0.00346 0.00709 0.00876 Eigenvalues --- 0.01173 0.01528 0.01745 0.02046 0.02541 Eigenvalues --- 0.02593 0.03056 0.03130 0.03238 0.03322 Eigenvalues --- 0.03827 0.03891 0.04209 0.04336 0.04585 Eigenvalues --- 0.04828 0.05236 0.05493 0.06973 0.07358 Eigenvalues --- 0.07708 0.08301 0.08779 0.09318 0.09626 Eigenvalues --- 0.10904 0.10997 0.11461 0.13048 0.13335 Eigenvalues --- 0.14008 0.14876 0.15947 0.18148 0.28463 Eigenvalues --- 0.29388 0.30312 0.32128 0.32155 0.32386 Eigenvalues --- 0.32696 0.33377 0.33507 0.36366 0.37272 Eigenvalues --- 0.38631 0.38828 0.39215 0.41149 0.41305 Eigenvalues --- 0.43439 0.47834 0.52085 0.67252 0.76104 Eigenvalues --- 0.93575 1.17693 1.31801 Eigenvectors required to have negative eigenvalues: R4 R8 D80 D83 D73 1 -0.47878 -0.47752 -0.18508 -0.16481 0.15904 D64 D13 D84 D12 D36 1 -0.15808 0.15749 0.15710 0.15604 -0.15400 RFO step: Lambda0=2.943984245D-07 Lambda=-4.03896879D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04990156 RMS(Int)= 0.00085467 Iteration 2 RMS(Cart)= 0.00111000 RMS(Int)= 0.00030937 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00030937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08354 -0.00003 0.00000 -0.00067 -0.00067 2.08287 R2 2.81716 -0.00009 0.00000 -0.00244 -0.00241 2.81475 R3 2.63539 -0.00009 0.00000 -0.00054 -0.00050 2.63489 R4 4.08604 0.00011 0.00000 0.01569 0.01565 4.10168 R5 2.08237 -0.00004 0.00000 0.00011 0.00011 2.08248 R6 2.81427 -0.00006 0.00000 0.00028 0.00039 2.81466 R7 2.63403 -0.00019 0.00000 0.00118 0.00112 2.63515 R8 4.12305 -0.00026 0.00000 -0.02785 -0.02790 4.09515 R9 2.12376 -0.00003 0.00000 0.00030 0.00030 2.12405 R10 2.12839 0.00000 0.00000 -0.00011 -0.00011 2.12827 R11 2.87630 0.00008 0.00000 0.00029 0.00047 2.87677 R12 2.12459 -0.00005 0.00000 -0.00018 -0.00018 2.12442 R13 2.12768 0.00000 0.00000 0.00029 0.00029 2.12797 R14 2.30583 0.00109 0.00000 -0.00012 -0.00012 2.30572 R15 2.65998 0.00100 0.00000 0.00369 0.00378 2.66376 R16 2.81363 -0.00005 0.00000 -0.00225 -0.00225 2.81138 R17 2.30682 -0.00049 0.00000 -0.00023 -0.00023 2.30659 R18 2.66611 -0.00058 0.00000 -0.00455 -0.00449 2.66161 R19 2.81288 -0.00045 0.00000 0.00280 0.00275 2.81563 R20 2.07777 0.00000 0.00000 0.00008 0.00008 2.07785 R21 2.63971 -0.00012 0.00000 -0.00022 -0.00023 2.63948 R22 2.07770 0.00000 0.00000 -0.00002 -0.00002 2.07768 R23 2.06464 0.00003 0.00000 -0.00013 -0.00013 2.06451 R24 2.66531 -0.00022 0.00000 0.00099 0.00074 2.66605 R25 2.06461 -0.00009 0.00000 0.00014 0.00014 2.06475 A1 2.01692 0.00006 0.00000 0.00445 0.00446 2.02138 A2 2.10430 -0.00006 0.00000 -0.00137 -0.00143 2.10287 A3 1.70785 -0.00004 0.00000 -0.00758 -0.00707 1.70078 A4 2.09198 0.00003 0.00000 -0.00075 -0.00067 2.09132 A5 1.74796 0.00008 0.00000 -0.01074 -0.01119 1.73677 A6 1.60969 -0.00012 0.00000 0.01179 0.01159 1.62128 A7 2.02735 0.00001 0.00000 -0.00494 -0.00491 2.02244 A8 2.10201 -0.00008 0.00000 0.00302 0.00296 2.10497 A9 1.70054 -0.00002 0.00000 -0.00178 -0.00125 1.69929 A10 2.08513 0.00007 0.00000 0.00239 0.00248 2.08762 A11 1.73013 0.00016 0.00000 0.01304 0.01261 1.74273 A12 1.63042 -0.00012 0.00000 -0.01186 -0.01208 1.61833 A13 1.92513 0.00007 0.00000 -0.00092 -0.00083 1.92430 A14 1.87220 -0.00005 0.00000 0.00040 0.00046 1.87266 A15 1.97846 -0.00003 0.00000 0.00310 0.00285 1.98131 A16 1.85666 -0.00002 0.00000 -0.00160 -0.00164 1.85502 A17 1.92199 -0.00002 0.00000 -0.00131 -0.00140 1.92059 A18 1.90464 0.00004 0.00000 0.00010 0.00034 1.90498 A19 1.98378 -0.00007 0.00000 -0.00236 -0.00268 1.98110 A20 1.92246 0.00002 0.00000 -0.00082 -0.00071 1.92175 A21 1.87441 0.00003 0.00000 0.00081 0.00090 1.87531 A22 1.91798 0.00005 0.00000 0.00334 0.00329 1.92127 A23 1.90579 0.00002 0.00000 -0.00143 -0.00118 1.90461 A24 1.85438 -0.00005 0.00000 0.00055 0.00050 1.85489 A25 2.02766 0.00034 0.00000 -0.00180 -0.00181 2.02585 A26 2.35071 0.00026 0.00000 0.00271 0.00269 2.35339 A27 1.90479 -0.00060 0.00000 -0.00101 -0.00113 1.90367 A28 2.02519 -0.00016 0.00000 -0.00101 -0.00093 2.02426 A29 2.35381 0.00015 0.00000 0.00208 0.00215 2.35597 A30 1.90414 0.00001 0.00000 -0.00105 -0.00120 1.90293 A31 1.88262 0.00020 0.00000 0.00190 0.00189 1.88451 A32 2.10786 -0.00004 0.00000 -0.00141 -0.00137 2.10650 A33 2.06093 0.00004 0.00000 0.00152 0.00144 2.06237 A34 2.10178 -0.00001 0.00000 -0.00030 -0.00031 2.10147 A35 2.06269 -0.00004 0.00000 -0.00186 -0.00204 2.06065 A36 2.10802 0.00002 0.00000 -0.00023 -0.00015 2.10787 A37 2.10072 0.00001 0.00000 0.00092 0.00095 2.10167 A38 1.71283 0.00012 0.00000 0.02505 0.02573 1.73855 A39 1.59615 -0.00026 0.00000 -0.02606 -0.02553 1.57062 A40 1.87268 -0.00006 0.00000 -0.00275 -0.00415 1.86853 A41 2.10203 -0.00013 0.00000 -0.00428 -0.00423 2.09779 A42 1.86704 0.00020 0.00000 0.00031 0.00025 1.86728 A43 2.19402 0.00004 0.00000 0.00788 0.00798 2.20199 A44 1.76946 -0.00022 0.00000 -0.03262 -0.03202 1.73743 A45 1.87457 0.00008 0.00000 0.00874 0.00736 1.88193 A46 1.53675 0.00014 0.00000 0.03293 0.03360 1.57035 A47 1.86592 0.00018 0.00000 0.00043 0.00045 1.86638 A48 2.09900 -0.00010 0.00000 0.00272 0.00285 2.10185 A49 2.20334 -0.00010 0.00000 -0.01025 -0.01042 2.19292 D1 2.99707 -0.00011 0.00000 -0.02976 -0.02997 2.96710 D2 0.83613 -0.00013 0.00000 -0.03179 -0.03177 0.80436 D3 -1.17615 -0.00010 0.00000 -0.03247 -0.03250 -1.20865 D4 -0.53525 -0.00003 0.00000 -0.02385 -0.02390 -0.55915 D5 -2.69620 -0.00006 0.00000 -0.02588 -0.02570 -2.72190 D6 1.57471 -0.00003 0.00000 -0.02656 -0.02643 1.54828 D7 1.18443 -0.00012 0.00000 -0.01662 -0.01716 1.16728 D8 -0.97651 -0.00014 0.00000 -0.01865 -0.01896 -0.99547 D9 -2.98879 -0.00011 0.00000 -0.01933 -0.01969 -3.00848 D10 0.01902 0.00004 0.00000 0.00404 0.00403 0.02305 D11 -2.95324 0.00007 0.00000 0.00534 0.00559 -2.94765 D12 -2.71209 -0.00007 0.00000 -0.00348 -0.00365 -2.71575 D13 0.59882 -0.00004 0.00000 -0.00218 -0.00209 0.59673 D14 1.77262 -0.00009 0.00000 0.00212 0.00258 1.77519 D15 -1.19965 -0.00007 0.00000 0.00342 0.00414 -1.19551 D16 -1.12490 -0.00005 0.00000 -0.06470 -0.06469 -1.18959 D17 0.98753 -0.00022 0.00000 -0.07091 -0.07105 0.91647 D18 -3.05690 -0.00030 0.00000 -0.07399 -0.07382 -3.13072 D19 0.93198 0.00002 0.00000 -0.06483 -0.06464 0.86734 D20 3.04442 -0.00015 0.00000 -0.07104 -0.07101 2.97340 D21 -1.00001 -0.00023 0.00000 -0.07412 -0.07378 -1.07379 D22 3.04166 0.00004 0.00000 -0.06450 -0.06442 2.97724 D23 -1.12909 -0.00013 0.00000 -0.07071 -0.07079 -1.19988 D24 1.10967 -0.00021 0.00000 -0.07379 -0.07356 1.03611 D25 -0.75392 -0.00008 0.00000 -0.02216 -0.02217 -0.77610 D26 1.26121 -0.00009 0.00000 -0.02432 -0.02430 1.23692 D27 -2.91828 -0.00009 0.00000 -0.02201 -0.02179 -2.94007 D28 2.77534 -0.00005 0.00000 -0.02406 -0.02423 2.75111 D29 -1.49271 -0.00006 0.00000 -0.02622 -0.02635 -1.51906 D30 0.61098 -0.00006 0.00000 -0.02391 -0.02384 0.58714 D31 1.04373 -0.00002 0.00000 -0.01852 -0.01820 1.02553 D32 3.05887 -0.00003 0.00000 -0.02068 -0.02033 3.03854 D33 -1.12062 -0.00002 0.00000 -0.01837 -0.01782 -1.13844 D34 2.94697 -0.00004 0.00000 -0.00215 -0.00241 2.94457 D35 -0.03113 0.00002 0.00000 0.00587 0.00588 -0.02526 D36 -0.59911 -0.00005 0.00000 -0.00195 -0.00202 -0.60113 D37 2.70597 0.00001 0.00000 0.00607 0.00626 2.71223 D38 1.18970 0.00008 0.00000 0.00664 0.00594 1.19564 D39 -1.78841 0.00013 0.00000 0.01467 0.01422 -1.77418 D40 1.25156 -0.00032 0.00000 -0.06498 -0.06504 1.18652 D41 -3.07746 -0.00018 0.00000 -0.07518 -0.07545 3.13028 D42 -0.85156 -0.00022 0.00000 -0.07223 -0.07196 -0.92351 D43 -0.80995 -0.00035 0.00000 -0.06245 -0.06259 -0.87254 D44 1.14421 -0.00022 0.00000 -0.07265 -0.07299 1.07122 D45 -2.91307 -0.00026 0.00000 -0.06969 -0.06950 -2.98257 D46 -2.91448 -0.00043 0.00000 -0.06442 -0.06444 -2.97892 D47 -0.96032 -0.00029 0.00000 -0.07461 -0.07484 -1.03516 D48 1.26559 -0.00033 0.00000 -0.07166 -0.07135 1.19424 D49 -0.05291 0.00011 0.00000 0.03446 0.03447 -0.01844 D50 2.11046 0.00012 0.00000 0.03424 0.03411 2.14457 D51 -2.14518 0.00010 0.00000 0.03598 0.03590 -2.10928 D52 -2.21898 0.00006 0.00000 0.03441 0.03455 -2.18443 D53 -0.05560 0.00006 0.00000 0.03419 0.03419 -0.02142 D54 1.97194 0.00004 0.00000 0.03593 0.03598 2.00792 D55 2.03231 0.00006 0.00000 0.03703 0.03713 2.06944 D56 -2.08750 0.00007 0.00000 0.03681 0.03676 -2.05073 D57 -0.05996 0.00005 0.00000 0.03855 0.03855 -0.02140 D58 3.13047 0.00007 0.00000 -0.00987 -0.00943 3.12104 D59 -0.00545 -0.00016 0.00000 0.00585 0.00611 0.00065 D60 1.22963 -0.00018 0.00000 -0.00623 -0.00543 1.22420 D61 -0.45513 0.00007 0.00000 0.01016 0.01004 -0.44509 D62 -3.11699 -0.00014 0.00000 0.00044 0.00012 -3.11688 D63 -1.91912 0.00011 0.00000 -0.02611 -0.02514 -1.94426 D64 2.67930 0.00036 0.00000 -0.00971 -0.00967 2.66964 D65 0.01744 0.00015 0.00000 -0.01943 -0.01959 -0.00215 D66 3.12511 0.00039 0.00000 0.01171 0.01134 3.13645 D67 -0.00805 0.00012 0.00000 0.00933 0.00907 0.00102 D68 -1.15116 -0.00030 0.00000 -0.02820 -0.02899 -1.18015 D69 -3.11188 -0.00037 0.00000 -0.02454 -0.02425 -3.13613 D70 0.49699 -0.00030 0.00000 -0.00813 -0.00792 0.48907 D71 1.97974 0.00004 0.00000 -0.02521 -0.02614 1.95361 D72 0.01902 -0.00002 0.00000 -0.02155 -0.02139 -0.00237 D73 -2.65530 0.00005 0.00000 -0.00515 -0.00506 -2.66036 D74 -0.01914 0.00009 0.00000 0.01577 0.01578 -0.00336 D75 2.95968 0.00003 0.00000 0.00768 0.00742 2.96710 D76 -2.99202 0.00012 0.00000 0.01718 0.01744 -2.97458 D77 -0.01320 0.00006 0.00000 0.00908 0.00908 -0.00412 D78 -0.08555 0.00025 0.00000 0.08426 0.08438 -0.00116 D79 1.80199 0.00011 0.00000 0.05128 0.05149 1.85348 D80 -1.84298 0.00004 0.00000 0.03839 0.03891 -1.80408 D81 -1.90908 0.00006 0.00000 0.05718 0.05711 -1.85197 D82 -0.02154 -0.00008 0.00000 0.02420 0.02422 0.00267 D83 2.61667 -0.00015 0.00000 0.01130 0.01164 2.62830 D84 1.74467 -0.00012 0.00000 0.05127 0.05094 1.79561 D85 -2.65098 -0.00026 0.00000 0.01829 0.01805 -2.63293 D86 -0.01277 -0.00032 0.00000 0.00540 0.00547 -0.00730 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.198334 0.001800 NO RMS Displacement 0.049911 0.001200 NO Predicted change in Energy=-2.293966D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500574 -1.314794 0.144805 2 6 0 -1.426850 1.394660 0.091002 3 1 0 -1.224185 2.471993 -0.021632 4 1 0 -1.363840 -2.406345 0.076412 5 6 0 -1.154373 0.819235 1.437521 6 1 0 -0.169411 1.193717 1.828661 7 1 0 -1.943172 1.215575 2.136887 8 6 0 -1.181948 -0.702594 1.464770 9 1 0 -0.202737 -1.099571 1.848654 10 1 0 -1.968816 -1.044352 2.194212 11 6 0 1.321892 -1.182413 0.007122 12 8 0 1.732577 -2.264762 0.392586 13 6 0 1.380795 1.095981 -0.032208 14 8 0 1.829381 2.169119 0.337924 15 8 0 1.965352 -0.048786 0.543618 16 6 0 -2.349140 -0.651339 -0.740578 17 1 0 -2.909958 -1.208738 -1.504645 18 6 0 -2.310099 0.744554 -0.770253 19 1 0 -2.836494 1.299476 -1.560052 20 6 0 0.278872 -0.738800 -0.956532 21 1 0 -0.020537 -1.390430 -1.780710 22 6 0 0.312581 0.671411 -0.980183 23 1 0 0.048025 1.300429 -1.833503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710990 0.000000 3 H 3.800506 1.102001 0.000000 4 H 1.102206 3.801555 4.881321 0.000000 5 C 2.518938 1.489454 2.205813 3.507258 0.000000 6 H 3.301513 2.154296 2.483974 4.178215 1.124001 7 H 3.250700 2.117619 2.598987 4.207076 1.126234 8 C 1.489503 2.519065 3.505593 2.205310 1.522322 9 H 2.152626 3.287701 4.159014 2.489309 2.180930 10 H 2.119542 3.265884 4.222455 2.589614 2.169990 11 C 2.828921 3.768809 4.453990 2.952282 3.490634 12 O 3.378920 4.843996 5.599185 3.115736 4.351713 13 C 3.761044 2.826174 2.946090 4.450966 2.943428 14 O 4.823229 3.356158 3.089544 5.585689 3.454575 15 O 3.711397 3.714220 4.104508 4.106079 3.359346 16 C 1.394324 2.393377 3.396706 2.172172 2.886896 17 H 2.172164 3.394610 4.311489 2.514853 3.981343 18 C 2.394489 1.394463 2.173404 3.397119 2.493100 19 H 3.394941 2.173047 2.518148 4.310433 3.470678 20 C 2.170516 2.925485 3.666390 2.558551 3.195803 21 H 2.429781 3.638371 4.411512 2.507079 4.065122 22 C 2.915156 2.167059 2.553932 3.660514 2.831802 23 H 3.626466 2.426490 2.504787 4.402421 3.518083 6 7 8 9 10 6 H 0.000000 7 H 1.800475 0.000000 8 C 2.180285 2.170386 0.000000 9 H 2.293617 2.910686 1.124193 0.000000 10 H 2.894899 2.260799 1.126075 1.800415 0.000000 11 C 3.344844 4.576777 2.936696 2.392195 3.953629 12 O 4.200112 5.354107 3.476263 2.687609 4.293666 13 C 2.423948 3.970898 3.470370 3.296310 4.556080 14 O 2.677475 4.286918 4.310988 4.134748 5.310226 15 O 2.784306 4.406095 3.343872 2.740051 4.381015 16 C 3.841411 3.453981 2.495701 3.392945 2.985314 17 H 4.938959 4.480260 3.472698 4.311099 3.820251 18 C 3.396859 2.967821 2.891763 3.834116 3.479183 19 H 4.313686 3.804264 3.986898 4.930656 4.510088 20 C 3.419485 4.280923 2.828076 2.869001 3.882351 21 H 4.441569 5.082849 3.514988 3.645556 4.440222 22 C 2.897365 3.885957 3.177940 3.377017 4.269122 23 H 3.670165 4.442529 4.050129 4.402404 5.078202 11 12 13 14 15 11 C 0.000000 12 O 1.220132 0.000000 13 C 2.279494 3.405700 0.000000 14 O 3.405840 4.435275 1.220596 0.000000 15 O 1.409603 2.233281 1.408465 2.231569 0.000000 16 C 3.783857 4.532947 4.179393 5.155404 4.541703 17 H 4.493850 5.125212 5.088256 6.104614 5.413826 18 C 4.184361 5.172177 3.780332 4.515832 4.542591 19 H 5.089989 6.114981 4.490127 5.111651 5.413036 20 C 1.487721 2.502386 2.331314 3.540577 2.360251 21 H 2.245380 2.925932 3.347122 4.536651 3.338603 22 C 2.330267 3.538643 1.489965 2.506236 2.360573 23 H 3.342925 4.528110 2.250053 2.939889 3.338747 16 17 18 19 20 16 C 0.000000 17 H 1.099549 0.000000 18 C 1.396755 2.171293 0.000000 19 H 2.171343 2.509901 1.099459 0.000000 20 C 2.638320 3.269542 2.989618 3.771513 0.000000 21 H 2.655282 2.908260 3.289571 3.900500 1.092491 22 C 2.981919 3.767596 2.632085 3.263034 1.410812 23 H 3.278763 3.892779 2.645798 2.897452 2.231777 21 22 23 21 H 0.000000 22 C 2.236739 0.000000 23 H 2.692251 1.092616 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 -1.358082 -1.365077 0.147100 2 6 0 -1.384069 1.345679 0.122707 3 1 0 -1.229685 2.430683 0.007214 4 1 0 -1.189680 -2.450261 0.052895 5 6 0 -0.976381 0.766916 1.433163 6 1 0 0.024979 1.172630 1.743085 7 1 0 -1.715215 1.127575 2.202870 8 6 0 -0.948267 -0.755117 1.442715 9 1 0 0.073716 -1.120457 1.735783 10 1 0 -1.656773 -1.132274 2.232536 11 6 0 1.435590 -1.129885 -0.230891 12 8 0 1.915621 -2.200583 0.103621 13 6 0 1.411169 1.149433 -0.245246 14 8 0 1.852240 2.234236 0.099010 15 8 0 2.082938 0.020701 0.263146 16 6 0 -2.302613 -0.723704 -0.653301 17 1 0 -2.907480 -1.293202 -1.373591 18 6 0 -2.315116 0.672919 -0.667908 19 1 0 -2.926827 1.216462 -1.402198 20 6 0 0.298380 -0.714407 -1.095439 21 1 0 -0.048111 -1.368064 -1.899313 22 6 0 0.280587 0.696270 -1.103398 23 1 0 -0.078501 1.323916 -1.922500 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2213536 0.8810693 0.6754626 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6228101999 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.019888 -0.000287 0.015276 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503596507694E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000698849 -0.000127972 -0.000295029 2 6 0.000935704 -0.000278660 -0.000321267 3 1 -0.000258217 0.000212709 0.000021073 4 1 -0.000138183 -0.000082698 -0.000005640 5 6 0.000015029 -0.000167700 0.000404843 6 1 0.000048942 -0.000060592 -0.000054362 7 1 0.000020360 -0.000006697 0.000010754 8 6 -0.000140513 0.000186092 0.000189284 9 1 -0.000208751 0.000132006 0.000380964 10 1 -0.000036485 -0.000027515 -0.000068530 11 6 0.001779669 0.000413428 -0.002193196 12 8 -0.000212567 -0.000867237 0.000894094 13 6 -0.001316887 0.000106801 -0.000239285 14 8 0.000028003 0.000234329 -0.000683578 15 8 -0.000270266 -0.000591184 0.001053668 16 6 -0.000163674 0.000281562 -0.000301975 17 1 -0.000081884 0.000063316 0.000030278 18 6 -0.000102875 -0.000553797 -0.000300613 19 1 -0.000127146 -0.000012156 0.000072166 20 6 -0.001232444 0.000352502 0.001229695 21 1 -0.000350847 0.000219731 -0.000034702 22 6 0.001242940 0.000246118 -0.000002927 23 1 -0.000128758 0.000327615 0.000214284 ------------------------------------------------------------------- Cartesian Forces: Max 0.002193196 RMS 0.000559973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001151123 RMS 0.000228262 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 19 20 26 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06886 0.00173 0.00433 0.00830 0.00964 Eigenvalues --- 0.01173 0.01517 0.01771 0.02041 0.02481 Eigenvalues --- 0.02634 0.02997 0.03111 0.03232 0.03338 Eigenvalues --- 0.03778 0.03843 0.04195 0.04321 0.04596 Eigenvalues --- 0.04805 0.05220 0.05479 0.06967 0.07358 Eigenvalues --- 0.07706 0.08343 0.08762 0.09297 0.09694 Eigenvalues --- 0.10845 0.10993 0.11439 0.12873 0.13359 Eigenvalues --- 0.13942 0.14849 0.15912 0.18152 0.28741 Eigenvalues --- 0.29388 0.30299 0.32129 0.32155 0.32390 Eigenvalues --- 0.32698 0.33487 0.33541 0.36362 0.37275 Eigenvalues --- 0.38600 0.38849 0.39203 0.41150 0.41309 Eigenvalues --- 0.43417 0.47784 0.52192 0.67256 0.76107 Eigenvalues --- 0.93655 1.17680 1.31328 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D83 D73 1 0.48743 0.47490 0.18261 0.16874 -0.15903 D84 D13 D36 D12 D37 1 -0.15874 -0.15679 0.15494 -0.15242 0.15124 RFO step: Lambda0=4.938297398D-06 Lambda=-7.74261974D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00782146 RMS(Int)= 0.00004089 Iteration 2 RMS(Cart)= 0.00004433 RMS(Int)= 0.00001668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08287 0.00007 0.00000 0.00015 0.00015 2.08301 R2 2.81475 0.00044 0.00000 0.00109 0.00109 2.81584 R3 2.63489 0.00023 0.00000 0.00016 0.00017 2.63506 R4 4.10168 -0.00021 0.00000 -0.00425 -0.00425 4.09743 R5 2.08248 0.00016 0.00000 0.00053 0.00053 2.08301 R6 2.81466 0.00037 0.00000 0.00069 0.00069 2.81535 R7 2.63515 0.00033 0.00000 -0.00040 -0.00039 2.63476 R8 4.09515 -0.00029 0.00000 0.01509 0.01509 4.11024 R9 2.12405 0.00000 0.00000 0.00003 0.00003 2.12408 R10 2.12827 -0.00001 0.00000 -0.00010 -0.00010 2.12817 R11 2.87677 -0.00013 0.00000 -0.00032 -0.00034 2.87644 R12 2.12442 -0.00010 0.00000 -0.00034 -0.00034 2.12408 R13 2.12797 -0.00001 0.00000 -0.00001 -0.00001 2.12796 R14 2.30572 0.00098 0.00000 0.00007 0.00007 2.30578 R15 2.66376 0.00006 0.00000 -0.00401 -0.00401 2.65975 R16 2.81138 0.00041 0.00000 0.00139 0.00140 2.81279 R17 2.30659 0.00001 0.00000 -0.00008 -0.00008 2.30651 R18 2.66161 0.00083 0.00000 0.00436 0.00434 2.66596 R19 2.81563 -0.00115 0.00000 -0.00351 -0.00352 2.81211 R20 2.07785 -0.00001 0.00000 -0.00004 -0.00004 2.07781 R21 2.63948 -0.00051 0.00000 0.00015 0.00017 2.63966 R22 2.07768 0.00000 0.00000 0.00014 0.00014 2.07782 R23 2.06451 -0.00001 0.00000 0.00003 0.00003 2.06454 R24 2.66605 0.00004 0.00000 -0.00152 -0.00151 2.66453 R25 2.06475 0.00005 0.00000 -0.00025 -0.00025 2.06450 A1 2.02138 0.00004 0.00000 0.00028 0.00027 2.02165 A2 2.10287 -0.00011 0.00000 -0.00075 -0.00075 2.10212 A3 1.70078 0.00010 0.00000 0.00284 0.00284 1.70362 A4 2.09132 0.00002 0.00000 -0.00160 -0.00160 2.08972 A5 1.73677 0.00024 0.00000 0.00231 0.00232 1.73909 A6 1.62128 -0.00021 0.00000 0.00016 0.00015 1.62143 A7 2.02244 0.00004 0.00000 0.00077 0.00077 2.02320 A8 2.10497 -0.00004 0.00000 -0.00131 -0.00130 2.10367 A9 1.69929 -0.00001 0.00000 0.00089 0.00090 1.70019 A10 2.08762 -0.00007 0.00000 0.00113 0.00113 2.08874 A11 1.74273 0.00033 0.00000 -0.00010 -0.00010 1.74264 A12 1.61833 -0.00012 0.00000 -0.00233 -0.00235 1.61599 A13 1.92430 0.00007 0.00000 -0.00053 -0.00053 1.92378 A14 1.87266 -0.00005 0.00000 0.00009 0.00009 1.87276 A15 1.98131 -0.00001 0.00000 0.00048 0.00045 1.98176 A16 1.85502 0.00002 0.00000 0.00017 0.00017 1.85518 A17 1.92059 -0.00003 0.00000 -0.00020 -0.00020 1.92039 A18 1.90498 0.00000 0.00000 0.00000 0.00001 1.90500 A19 1.98110 -0.00011 0.00000 -0.00011 -0.00014 1.98096 A20 1.92175 0.00030 0.00000 0.00229 0.00230 1.92405 A21 1.87531 -0.00005 0.00000 -0.00147 -0.00146 1.87385 A22 1.92127 -0.00017 0.00000 -0.00170 -0.00169 1.91957 A23 1.90461 0.00014 0.00000 0.00146 0.00147 1.90608 A24 1.85489 -0.00009 0.00000 -0.00048 -0.00048 1.85440 A25 2.02585 0.00010 0.00000 0.00068 0.00063 2.02648 A26 2.35339 0.00008 0.00000 -0.00255 -0.00260 2.35079 A27 1.90367 -0.00017 0.00000 0.00222 0.00221 1.90588 A28 2.02426 0.00047 0.00000 0.00287 0.00287 2.02713 A29 2.35597 -0.00069 0.00000 -0.00363 -0.00363 2.35234 A30 1.90293 0.00021 0.00000 0.00075 0.00075 1.90369 A31 1.88451 -0.00024 0.00000 -0.00245 -0.00244 1.88207 A32 2.10650 0.00009 0.00000 0.00114 0.00115 2.10764 A33 2.06237 -0.00001 0.00000 -0.00065 -0.00066 2.06171 A34 2.10147 -0.00008 0.00000 -0.00050 -0.00050 2.10097 A35 2.06065 0.00006 0.00000 0.00107 0.00106 2.06171 A36 2.10787 0.00001 0.00000 -0.00013 -0.00012 2.10775 A37 2.10167 -0.00005 0.00000 -0.00064 -0.00063 2.10104 A38 1.73855 0.00025 0.00000 0.00247 0.00246 1.74102 A39 1.57062 -0.00021 0.00000 -0.00094 -0.00092 1.56970 A40 1.86853 0.00018 0.00000 0.00798 0.00797 1.87650 A41 2.09779 0.00000 0.00000 0.00236 0.00234 2.10013 A42 1.86728 0.00001 0.00000 -0.00137 -0.00136 1.86592 A43 2.20199 -0.00011 0.00000 -0.00550 -0.00552 2.19647 A44 1.73743 -0.00004 0.00000 -0.00037 -0.00038 1.73706 A45 1.88193 -0.00019 0.00000 -0.00819 -0.00819 1.87374 A46 1.57035 -0.00005 0.00000 -0.00666 -0.00661 1.56374 A47 1.86638 0.00018 0.00000 0.00084 0.00084 1.86721 A48 2.10185 -0.00017 0.00000 -0.00079 -0.00085 2.10100 A49 2.19292 0.00013 0.00000 0.00799 0.00791 2.20083 D1 2.96710 0.00001 0.00000 -0.00467 -0.00468 2.96242 D2 0.80436 0.00010 0.00000 -0.00412 -0.00412 0.80024 D3 -1.20865 0.00008 0.00000 -0.00393 -0.00393 -1.21258 D4 -0.55915 -0.00014 0.00000 -0.01042 -0.01042 -0.56958 D5 -2.72190 -0.00006 0.00000 -0.00987 -0.00986 -2.73176 D6 1.54828 -0.00007 0.00000 -0.00968 -0.00968 1.53860 D7 1.16728 -0.00024 0.00000 -0.00924 -0.00926 1.15801 D8 -0.99547 -0.00016 0.00000 -0.00869 -0.00870 -1.00417 D9 -3.00848 -0.00017 0.00000 -0.00850 -0.00852 -3.01699 D10 0.02305 0.00004 0.00000 -0.00340 -0.00339 0.01966 D11 -2.94765 0.00000 0.00000 -0.00328 -0.00328 -2.95093 D12 -2.71575 0.00016 0.00000 0.00241 0.00240 -2.71335 D13 0.59673 0.00013 0.00000 0.00252 0.00252 0.59925 D14 1.77519 0.00001 0.00000 -0.00010 -0.00010 1.77510 D15 -1.19551 -0.00003 0.00000 0.00002 0.00002 -1.19549 D16 -1.18959 0.00008 0.00000 -0.00475 -0.00474 -1.19433 D17 0.91647 0.00006 0.00000 -0.00229 -0.00230 0.91418 D18 -3.13072 -0.00009 0.00000 -0.00664 -0.00667 -3.13739 D19 0.86734 0.00021 0.00000 -0.00318 -0.00316 0.86417 D20 2.97340 0.00019 0.00000 -0.00071 -0.00072 2.97268 D21 -1.07379 0.00004 0.00000 -0.00507 -0.00509 -1.07888 D22 2.97724 0.00022 0.00000 -0.00441 -0.00441 2.97284 D23 -1.19988 0.00020 0.00000 -0.00195 -0.00196 -1.20184 D24 1.03611 0.00004 0.00000 -0.00630 -0.00633 1.02978 D25 -0.77610 -0.00015 0.00000 -0.00974 -0.00974 -0.78584 D26 1.23692 -0.00012 0.00000 -0.00977 -0.00977 1.22715 D27 -2.94007 -0.00016 0.00000 -0.00941 -0.00940 -2.94947 D28 2.75111 0.00006 0.00000 -0.01106 -0.01106 2.74005 D29 -1.51906 0.00010 0.00000 -0.01109 -0.01109 -1.53015 D30 0.58714 0.00006 0.00000 -0.01073 -0.01073 0.57642 D31 1.02553 0.00002 0.00000 -0.00854 -0.00853 1.01699 D32 3.03854 0.00006 0.00000 -0.00857 -0.00856 3.02998 D33 -1.13844 0.00002 0.00000 -0.00821 -0.00820 -1.14664 D34 2.94457 0.00008 0.00000 0.00088 0.00088 2.94545 D35 -0.02526 0.00001 0.00000 -0.00107 -0.00107 -0.02633 D36 -0.60113 -0.00014 0.00000 0.00275 0.00276 -0.59837 D37 2.71223 -0.00020 0.00000 0.00080 0.00081 2.71304 D38 1.19564 0.00016 0.00000 0.00146 0.00145 1.19709 D39 -1.77418 0.00010 0.00000 -0.00049 -0.00050 -1.77468 D40 1.18652 -0.00009 0.00000 -0.00345 -0.00346 1.18306 D41 3.13028 0.00004 0.00000 -0.00519 -0.00519 3.12508 D42 -0.92351 0.00011 0.00000 -0.00131 -0.00129 -0.92480 D43 -0.87254 -0.00020 0.00000 -0.00447 -0.00448 -0.87702 D44 1.07122 -0.00008 0.00000 -0.00621 -0.00621 1.06501 D45 -2.98257 -0.00001 0.00000 -0.00233 -0.00230 -2.98487 D46 -2.97892 -0.00015 0.00000 -0.00508 -0.00508 -2.98400 D47 -1.03516 -0.00003 0.00000 -0.00682 -0.00681 -1.04197 D48 1.19424 0.00004 0.00000 -0.00294 -0.00291 1.19133 D49 -0.01844 0.00003 0.00000 0.01348 0.01348 -0.00496 D50 2.14457 0.00020 0.00000 0.01509 0.01509 2.15966 D51 -2.10928 0.00007 0.00000 0.01439 0.01439 -2.09489 D52 -2.18443 -0.00003 0.00000 0.01398 0.01399 -2.17044 D53 -0.02142 0.00015 0.00000 0.01560 0.01560 -0.00581 D54 2.00792 0.00002 0.00000 0.01490 0.01491 2.02282 D55 2.06944 -0.00003 0.00000 0.01389 0.01390 2.08334 D56 -2.05073 0.00014 0.00000 0.01551 0.01551 -2.03523 D57 -0.02140 0.00001 0.00000 0.01481 0.01481 -0.00659 D58 3.12104 0.00015 0.00000 0.01006 0.01009 3.13113 D59 0.00065 -0.00045 0.00000 -0.00363 -0.00364 -0.00298 D60 1.22420 -0.00053 0.00000 -0.02378 -0.02376 1.20044 D61 -0.44509 -0.00043 0.00000 -0.02468 -0.02469 -0.46978 D62 -3.11688 -0.00023 0.00000 -0.01453 -0.01452 -3.13140 D63 -1.94426 0.00023 0.00000 -0.00635 -0.00634 -1.95059 D64 2.66964 0.00032 0.00000 -0.00726 -0.00727 2.66237 D65 -0.00215 0.00053 0.00000 0.00289 0.00290 0.00075 D66 3.13645 0.00033 0.00000 0.00190 0.00191 3.13836 D67 0.00102 0.00021 0.00000 0.00300 0.00300 0.00402 D68 -1.18015 -0.00021 0.00000 -0.00865 -0.00866 -1.18881 D69 -3.13613 -0.00004 0.00000 0.00016 0.00015 -3.13598 D70 0.48907 -0.00034 0.00000 -0.01692 -0.01688 0.47219 D71 1.95361 -0.00004 0.00000 -0.00999 -0.01000 1.94360 D72 -0.00237 0.00012 0.00000 -0.00118 -0.00119 -0.00356 D73 -2.66036 -0.00017 0.00000 -0.01826 -0.01822 -2.67858 D74 -0.00336 0.00005 0.00000 0.00120 0.00119 -0.00216 D75 2.96710 0.00011 0.00000 0.00319 0.00319 2.97029 D76 -2.97458 0.00000 0.00000 0.00115 0.00114 -2.97343 D77 -0.00412 0.00006 0.00000 0.00314 0.00314 -0.00098 D78 -0.00116 0.00003 0.00000 0.00787 0.00787 0.00671 D79 1.85348 -0.00002 0.00000 0.00444 0.00445 1.85793 D80 -1.80408 0.00019 0.00000 0.01938 0.01944 -1.78464 D81 -1.85197 -0.00034 0.00000 0.00242 0.00242 -1.84955 D82 0.00267 -0.00038 0.00000 -0.00101 -0.00101 0.00167 D83 2.62830 -0.00018 0.00000 0.01392 0.01398 2.64229 D84 1.79561 -0.00015 0.00000 0.01051 0.01047 1.80609 D85 -2.63293 -0.00020 0.00000 0.00708 0.00705 -2.62588 D86 -0.00730 0.00001 0.00000 0.02201 0.02204 0.01474 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.041368 0.001800 NO RMS Displacement 0.007827 0.001200 NO Predicted change in Energy=-3.663023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.499900 -1.316997 0.142063 2 6 0 -1.427020 1.393126 0.095002 3 1 0 -1.226957 2.471455 -0.015493 4 1 0 -1.365026 -2.408766 0.072247 5 6 0 -1.150711 0.813921 1.439520 6 1 0 -0.160934 1.181528 1.825033 7 1 0 -1.932715 1.214595 2.143945 8 6 0 -1.187822 -0.707550 1.465511 9 1 0 -0.214246 -1.108885 1.858564 10 1 0 -1.982791 -1.046508 2.187429 11 6 0 1.323840 -1.175910 0.011996 12 8 0 1.722656 -2.257425 0.412093 13 6 0 1.385737 1.100188 -0.043479 14 8 0 1.834150 2.176952 0.316033 15 8 0 1.968780 -0.042982 0.542590 16 6 0 -2.347599 -0.651799 -0.742985 17 1 0 -2.907087 -1.206480 -1.509969 18 6 0 -2.309030 0.744287 -0.768141 19 1 0 -2.837030 1.301071 -1.555659 20 6 0 0.279237 -0.737239 -0.953351 21 1 0 -0.017938 -1.388749 -1.778452 22 6 0 0.316988 0.671883 -0.986230 23 1 0 0.042761 1.303512 -1.834387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.711510 0.000000 3 H 3.801537 1.102283 0.000000 4 H 1.102282 3.802466 4.882962 0.000000 5 C 2.519154 1.489817 2.206875 3.507289 0.000000 6 H 3.296641 2.154241 2.487539 4.172806 1.124016 7 H 3.256350 2.117963 2.596337 4.212238 1.126182 8 C 1.490078 2.519593 3.507275 2.206065 1.522145 9 H 2.154667 3.292572 4.166114 2.490966 2.179391 10 H 2.118931 3.261739 4.219030 2.590632 2.170926 11 C 2.830253 3.764846 4.450909 2.958643 3.481473 12 O 3.367817 4.831928 5.589754 3.110013 4.329550 13 C 3.768834 2.831358 2.950818 4.460140 2.952085 14 O 4.832581 3.361320 3.093060 5.596693 3.468353 15 O 3.716891 3.714054 4.104458 4.114902 3.357080 16 C 1.394414 2.394035 3.397027 2.171863 2.888634 17 H 2.172925 3.394773 4.310858 2.515324 3.983261 18 C 2.394171 1.394255 2.172664 3.396932 2.494057 19 H 3.394769 2.172852 2.516792 4.310426 3.471611 20 C 2.168267 2.923835 3.666594 2.559191 3.190091 21 H 2.426879 3.637880 4.412587 2.506027 4.060823 22 C 2.920577 2.175045 2.562139 3.666053 2.838764 23 H 3.626737 2.427103 2.506920 4.404331 3.518884 6 7 8 9 10 6 H 0.000000 7 H 1.800557 0.000000 8 C 2.179993 2.170203 0.000000 9 H 2.291279 2.903987 1.124016 0.000000 10 H 2.900799 2.262075 1.126070 1.799943 0.000000 11 C 3.324029 4.567808 2.939475 2.404166 3.960184 12 O 4.167818 5.330663 3.461601 2.676380 4.283512 13 C 2.426963 3.976184 3.488291 3.325315 4.575176 14 O 2.692269 4.296123 4.332893 4.167980 5.334965 15 O 2.771239 4.400852 3.355229 2.762885 4.396302 16 C 3.838920 3.462646 2.495124 3.395317 2.979296 17 H 4.936211 4.490222 3.472504 4.313692 3.814534 18 C 3.395592 2.973726 2.890353 3.836919 3.471134 19 H 4.313335 3.809505 3.985212 4.933944 4.500173 20 C 3.405119 4.277339 2.829140 2.878977 3.882900 21 H 4.428530 5.082221 3.515104 3.653046 4.439143 22 C 2.896782 3.892775 3.190348 3.397969 4.279482 23 H 3.667114 4.442695 4.055617 4.418551 5.079415 11 12 13 14 15 11 C 0.000000 12 O 1.220167 0.000000 13 C 2.277615 3.405088 0.000000 14 O 3.405075 4.436819 1.220551 0.000000 15 O 1.407481 2.231897 1.410763 2.235522 0.000000 16 C 3.784726 4.525397 4.182889 5.158525 4.544721 17 H 4.496450 5.121849 5.089170 6.104198 5.416716 18 C 4.182525 5.163111 3.781944 4.515961 4.542847 19 H 5.089776 6.109475 4.489855 5.107869 5.413403 20 C 1.488463 2.501772 2.329881 3.538588 2.361014 21 H 2.247526 2.929634 3.342939 4.531151 3.338469 22 C 2.329065 3.537238 1.488102 2.502579 2.361512 23 H 3.346315 4.533100 2.247727 2.931942 3.342546 16 17 18 19 20 16 C 0.000000 17 H 1.099529 0.000000 18 C 1.396845 2.171054 0.000000 19 H 2.171102 2.508946 1.099535 0.000000 20 C 2.636630 3.268436 2.988034 3.772082 0.000000 21 H 2.653792 2.907317 3.289328 3.902826 1.092507 22 C 2.985185 3.767919 2.636053 3.266184 1.410011 23 H 3.275396 3.886761 2.642069 2.893249 2.235354 21 22 23 21 H 0.000000 22 C 2.232935 0.000000 23 H 2.693526 1.092486 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 -1.371873 -1.356496 0.128129 2 6 0 -1.370862 1.354985 0.140729 3 1 0 -1.207874 2.440476 0.039879 4 1 0 -1.216245 -2.442441 0.020750 5 6 0 -0.966829 0.753960 1.442682 6 1 0 0.042678 1.139482 1.752007 7 1 0 -1.695825 1.117847 2.220136 8 6 0 -0.963644 -0.768162 1.434858 9 1 0 0.049542 -1.151720 1.734440 10 1 0 -1.685623 -1.144194 2.212920 11 6 0 1.426170 -1.136674 -0.236519 12 8 0 1.884417 -2.215617 0.102153 13 6 0 1.426348 1.140934 -0.241884 14 8 0 1.876727 2.221195 0.104442 15 8 0 2.085454 0.001236 0.264987 16 6 0 -2.308107 -0.695017 -0.665787 17 1 0 -2.916804 -1.247526 -1.395983 18 6 0 -2.306642 0.701817 -0.660293 19 1 0 -2.913436 1.261400 -1.386684 20 6 0 0.292624 -0.705113 -1.099279 21 1 0 -0.057320 -1.346057 -1.911867 22 6 0 0.292293 0.704896 -1.101092 23 1 0 -0.068752 1.347441 -1.907510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2204236 0.8807789 0.6754270 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5531253120 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.004183 0.000485 0.004751 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503893420805E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043678 0.000051342 0.000153866 2 6 -0.000025019 -0.000251031 -0.000152171 3 1 -0.000088574 -0.000068136 0.000083015 4 1 0.000069511 0.000018276 -0.000008583 5 6 0.000019735 0.000089293 -0.000106755 6 1 0.000056923 -0.000028138 -0.000074547 7 1 0.000007568 0.000021549 -0.000009062 8 6 -0.000036208 0.000063128 -0.000217492 9 1 -0.000070204 -0.000082440 0.000112146 10 1 -0.000068955 0.000075594 -0.000043863 11 6 0.000007802 -0.000941830 -0.001381069 12 8 0.000346963 -0.001288541 0.000554952 13 6 -0.000581313 0.000299202 0.000903244 14 8 0.000462579 -0.000354812 -0.000297126 15 8 -0.000296048 0.002010730 0.000258442 16 6 0.000248782 -0.000076158 0.000007929 17 1 -0.000030897 0.000001697 0.000052468 18 6 0.000187372 0.000205897 0.000063327 19 1 -0.000014024 -0.000007949 0.000036513 20 6 0.000058656 0.000584029 -0.000298709 21 1 -0.000425327 -0.000227455 0.000170871 22 6 0.000293906 -0.000011347 0.000176077 23 1 -0.000079550 -0.000082900 0.000016528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010730 RMS 0.000416892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001450362 RMS 0.000215088 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 19 20 26 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06847 0.00016 0.00393 0.00742 0.01094 Eigenvalues --- 0.01177 0.01512 0.01779 0.02021 0.02399 Eigenvalues --- 0.02608 0.02976 0.03107 0.03233 0.03339 Eigenvalues --- 0.03833 0.03884 0.04180 0.04311 0.04655 Eigenvalues --- 0.04796 0.05211 0.05481 0.06962 0.07357 Eigenvalues --- 0.07706 0.08202 0.08752 0.09288 0.09691 Eigenvalues --- 0.10898 0.10991 0.11447 0.12851 0.13379 Eigenvalues --- 0.13942 0.14855 0.15901 0.18154 0.28930 Eigenvalues --- 0.29383 0.30291 0.32129 0.32154 0.32435 Eigenvalues --- 0.32701 0.33493 0.33652 0.36361 0.37276 Eigenvalues --- 0.38552 0.38871 0.39199 0.41150 0.41312 Eigenvalues --- 0.43327 0.47702 0.52241 0.67256 0.76125 Eigenvalues --- 0.93696 1.17643 1.30782 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D83 D73 1 0.49237 0.47254 0.18794 0.17239 -0.16055 D84 D13 D36 A46 D37 1 -0.15597 -0.15592 0.15543 -0.15281 0.15187 RFO step: Lambda0=8.815739938D-08 Lambda=-4.53262529D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03236932 RMS(Int)= 0.00051923 Iteration 2 RMS(Cart)= 0.00063500 RMS(Int)= 0.00011263 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00011263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08301 -0.00001 0.00000 -0.00021 -0.00021 2.08280 R2 2.81584 -0.00011 0.00000 -0.00178 -0.00177 2.81407 R3 2.63506 -0.00019 0.00000 0.00123 0.00126 2.63632 R4 4.09743 -0.00004 0.00000 -0.01090 -0.01091 4.08652 R5 2.08301 -0.00009 0.00000 -0.00046 -0.00046 2.08256 R6 2.81535 -0.00019 0.00000 -0.00237 -0.00236 2.81299 R7 2.63476 -0.00029 0.00000 -0.00008 -0.00006 2.63470 R8 4.11024 -0.00022 0.00000 -0.00163 -0.00165 4.10859 R9 2.12408 0.00002 0.00000 0.00096 0.00096 2.12504 R10 2.12817 0.00000 0.00000 -0.00027 -0.00027 2.12791 R11 2.87644 0.00003 0.00000 -0.00030 -0.00028 2.87615 R12 2.12408 0.00001 0.00000 -0.00030 -0.00030 2.12378 R13 2.12796 0.00000 0.00000 0.00061 0.00061 2.12857 R14 2.30578 0.00144 0.00000 -0.00005 -0.00005 2.30573 R15 2.65975 0.00145 0.00000 0.00787 0.00786 2.66761 R16 2.81279 0.00030 0.00000 0.00090 0.00088 2.81367 R17 2.30651 -0.00023 0.00000 0.00007 0.00007 2.30657 R18 2.66596 -0.00065 0.00000 -0.00499 -0.00498 2.66098 R19 2.81211 0.00000 0.00000 -0.00040 -0.00038 2.81172 R20 2.07781 -0.00002 0.00000 -0.00019 -0.00019 2.07762 R21 2.63966 -0.00002 0.00000 -0.00088 -0.00082 2.63883 R22 2.07782 -0.00002 0.00000 0.00005 0.00005 2.07787 R23 2.06454 0.00012 0.00000 0.00083 0.00083 2.06537 R24 2.66453 0.00027 0.00000 0.00230 0.00223 2.66676 R25 2.06450 -0.00004 0.00000 -0.00034 -0.00034 2.06416 A1 2.02165 0.00006 0.00000 0.00208 0.00222 2.02386 A2 2.10212 0.00000 0.00000 0.00101 0.00104 2.10317 A3 1.70362 -0.00002 0.00000 -0.00609 -0.00603 1.69759 A4 2.08972 -0.00006 0.00000 -0.00606 -0.00626 2.08346 A5 1.73909 0.00007 0.00000 0.00766 0.00754 1.74662 A6 1.62143 -0.00005 0.00000 0.00581 0.00588 1.62731 A7 2.02320 0.00000 0.00000 -0.00339 -0.00327 2.01993 A8 2.10367 -0.00004 0.00000 -0.00128 -0.00125 2.10242 A9 1.70019 0.00001 0.00000 0.00461 0.00467 1.70485 A10 2.08874 0.00003 0.00000 0.00837 0.00818 2.09692 A11 1.74264 0.00002 0.00000 -0.00853 -0.00864 1.73399 A12 1.61599 -0.00001 0.00000 -0.00542 -0.00536 1.61063 A13 1.92378 0.00001 0.00000 -0.00236 -0.00218 1.92159 A14 1.87276 -0.00004 0.00000 0.00441 0.00458 1.87734 A15 1.98176 -0.00001 0.00000 0.00025 -0.00034 1.98142 A16 1.85518 0.00002 0.00000 -0.00268 -0.00277 1.85242 A17 1.92039 0.00002 0.00000 -0.00104 -0.00088 1.91951 A18 1.90500 -0.00001 0.00000 0.00141 0.00159 1.90659 A19 1.98096 0.00000 0.00000 -0.00052 -0.00112 1.97984 A20 1.92405 -0.00001 0.00000 0.00097 0.00117 1.92522 A21 1.87385 0.00002 0.00000 -0.00318 -0.00302 1.87083 A22 1.91957 0.00005 0.00000 0.00245 0.00262 1.92219 A23 1.90608 -0.00005 0.00000 -0.00188 -0.00170 1.90438 A24 1.85440 -0.00001 0.00000 0.00216 0.00207 1.85647 A25 2.02648 0.00040 0.00000 -0.00417 -0.00414 2.02234 A26 2.35079 0.00031 0.00000 0.00857 0.00861 2.35939 A27 1.90588 -0.00072 0.00000 -0.00438 -0.00445 1.90143 A28 2.02713 -0.00030 0.00000 -0.00522 -0.00522 2.02192 A29 2.35234 0.00036 0.00000 0.00823 0.00824 2.36057 A30 1.90369 -0.00006 0.00000 -0.00297 -0.00299 1.90069 A31 1.88207 0.00042 0.00000 0.00469 0.00462 1.88669 A32 2.10764 -0.00003 0.00000 0.00079 0.00085 2.10849 A33 2.06171 0.00006 0.00000 -0.00107 -0.00119 2.06051 A34 2.10097 -0.00001 0.00000 0.00098 0.00103 2.10200 A35 2.06171 0.00000 0.00000 -0.00009 -0.00022 2.06148 A36 2.10775 0.00000 0.00000 -0.00069 -0.00063 2.10712 A37 2.10104 0.00000 0.00000 0.00066 0.00073 2.10177 A38 1.74102 0.00005 0.00000 0.00894 0.00907 1.75009 A39 1.56970 -0.00004 0.00000 -0.00543 -0.00531 1.56439 A40 1.87650 -0.00013 0.00000 0.00029 0.00003 1.87653 A41 2.10013 -0.00015 0.00000 -0.00546 -0.00546 2.09467 A42 1.86592 0.00013 0.00000 -0.00083 -0.00089 1.86503 A43 2.19647 0.00007 0.00000 0.00467 0.00474 2.20121 A44 1.73706 -0.00015 0.00000 -0.00731 -0.00714 1.72992 A45 1.87374 0.00005 0.00000 -0.00088 -0.00117 1.87257 A46 1.56374 -0.00003 0.00000 0.00125 0.00138 1.56512 A47 1.86721 0.00022 0.00000 0.00350 0.00345 1.87066 A48 2.10100 -0.00004 0.00000 0.00631 0.00628 2.10728 A49 2.20083 -0.00013 0.00000 -0.00642 -0.00635 2.19448 D1 2.96242 0.00001 0.00000 -0.03935 -0.03938 2.92304 D2 0.80024 -0.00004 0.00000 -0.04294 -0.04290 0.75733 D3 -1.21258 -0.00004 0.00000 -0.04423 -0.04428 -1.25686 D4 -0.56958 0.00002 0.00000 -0.04699 -0.04697 -0.61655 D5 -2.73176 -0.00004 0.00000 -0.05058 -0.05049 -2.78226 D6 1.53860 -0.00003 0.00000 -0.05187 -0.05187 1.48673 D7 1.15801 -0.00001 0.00000 -0.03708 -0.03716 1.12085 D8 -1.00417 -0.00007 0.00000 -0.04067 -0.04069 -1.04486 D9 -3.01699 -0.00006 0.00000 -0.04197 -0.04207 -3.05906 D10 0.01966 0.00004 0.00000 0.00347 0.00346 0.02312 D11 -2.95093 -0.00002 0.00000 -0.00120 -0.00121 -2.95214 D12 -2.71335 0.00002 0.00000 0.01133 0.01124 -2.70210 D13 0.59925 -0.00004 0.00000 0.00666 0.00657 0.60582 D14 1.77510 -0.00002 0.00000 0.00003 0.00014 1.77524 D15 -1.19549 -0.00008 0.00000 -0.00464 -0.00453 -1.20003 D16 -1.19433 0.00013 0.00000 -0.02488 -0.02488 -1.21921 D17 0.91418 -0.00003 0.00000 -0.03063 -0.03062 0.88356 D18 -3.13739 0.00000 0.00000 -0.02770 -0.02762 3.11818 D19 0.86417 0.00020 0.00000 -0.02247 -0.02237 0.84181 D20 2.97268 0.00004 0.00000 -0.02822 -0.02811 2.94458 D21 -1.07888 0.00007 0.00000 -0.02529 -0.02511 -1.10399 D22 2.97284 0.00014 0.00000 -0.02615 -0.02618 2.94666 D23 -1.20184 -0.00002 0.00000 -0.03189 -0.03192 -1.23376 D24 1.02978 0.00001 0.00000 -0.02897 -0.02892 1.00086 D25 -0.78584 -0.00005 0.00000 -0.04090 -0.04094 -0.82678 D26 1.22715 -0.00004 0.00000 -0.04285 -0.04281 1.18434 D27 -2.94947 -0.00008 0.00000 -0.03788 -0.03784 -2.98732 D28 2.74005 -0.00001 0.00000 -0.05055 -0.05065 2.68940 D29 -1.53015 0.00000 0.00000 -0.05250 -0.05252 -1.58267 D30 0.57642 -0.00004 0.00000 -0.04753 -0.04755 0.52886 D31 1.01699 -0.00002 0.00000 -0.04120 -0.04117 0.97582 D32 3.02998 -0.00001 0.00000 -0.04316 -0.04304 2.98694 D33 -1.14664 -0.00005 0.00000 -0.03818 -0.03807 -1.18472 D34 2.94545 0.00003 0.00000 -0.00228 -0.00228 2.94317 D35 -0.02633 0.00000 0.00000 -0.00153 -0.00152 -0.02784 D36 -0.59837 0.00000 0.00000 0.00749 0.00758 -0.59079 D37 2.71304 -0.00003 0.00000 0.00824 0.00834 2.72138 D38 1.19709 0.00003 0.00000 -0.00419 -0.00430 1.19279 D39 -1.77468 0.00000 0.00000 -0.00344 -0.00354 -1.77823 D40 1.18306 -0.00013 0.00000 -0.02904 -0.02905 1.15401 D41 3.12508 0.00007 0.00000 -0.02842 -0.02848 3.09660 D42 -0.92480 -0.00007 0.00000 -0.03503 -0.03504 -0.95984 D43 -0.87702 -0.00013 0.00000 -0.02468 -0.02479 -0.90180 D44 1.06501 0.00007 0.00000 -0.02406 -0.02423 1.04078 D45 -2.98487 -0.00007 0.00000 -0.03068 -0.03078 -3.01566 D46 -2.98400 -0.00016 0.00000 -0.03070 -0.03068 -3.01468 D47 -1.04197 0.00004 0.00000 -0.03008 -0.03011 -1.07209 D48 1.19133 -0.00011 0.00000 -0.03670 -0.03667 1.15466 D49 -0.00496 0.00005 0.00000 0.06340 0.06339 0.05842 D50 2.15966 0.00008 0.00000 0.06619 0.06612 2.22578 D51 -2.09489 0.00007 0.00000 0.06909 0.06912 -2.02577 D52 -2.17044 0.00003 0.00000 0.06713 0.06718 -2.10325 D53 -0.00581 0.00006 0.00000 0.06992 0.06992 0.06410 D54 2.02282 0.00004 0.00000 0.07282 0.07292 2.09574 D55 2.08334 -0.00001 0.00000 0.07014 0.07010 2.15344 D56 -2.03523 0.00002 0.00000 0.07292 0.07283 -1.96239 D57 -0.00659 0.00001 0.00000 0.07583 0.07583 0.06925 D58 3.13113 0.00010 0.00000 0.02144 0.02157 -3.13048 D59 -0.00298 -0.00017 0.00000 0.01898 0.01907 0.01609 D60 1.20044 -0.00004 0.00000 -0.02982 -0.02964 1.17080 D61 -0.46978 0.00001 0.00000 -0.02755 -0.02755 -0.49733 D62 -3.13140 -0.00012 0.00000 -0.02621 -0.02628 3.12551 D63 -1.95059 0.00029 0.00000 -0.02681 -0.02655 -1.97715 D64 2.66237 0.00034 0.00000 -0.02454 -0.02446 2.63791 D65 0.00075 0.00022 0.00000 -0.02321 -0.02319 -0.02244 D66 3.13836 0.00029 0.00000 -0.00291 -0.00309 3.13527 D67 0.00402 0.00006 0.00000 -0.00793 -0.00803 -0.00401 D68 -1.18881 -0.00015 0.00000 -0.01567 -0.01587 -1.20468 D69 -3.13598 -0.00022 0.00000 -0.01288 -0.01281 3.13440 D70 0.47219 -0.00029 0.00000 -0.01720 -0.01722 0.45497 D71 1.94360 0.00014 0.00000 -0.00942 -0.00965 1.93395 D72 -0.00356 0.00008 0.00000 -0.00663 -0.00659 -0.01015 D73 -2.67858 0.00001 0.00000 -0.01096 -0.01099 -2.68958 D74 -0.00216 0.00001 0.00000 0.01183 0.01185 0.00968 D75 2.97029 0.00004 0.00000 0.01095 0.01095 2.98124 D76 -2.97343 -0.00005 0.00000 0.00720 0.00721 -2.96622 D77 -0.00098 -0.00002 0.00000 0.00631 0.00631 0.00533 D78 0.00671 -0.00006 0.00000 0.03458 0.03458 0.04129 D79 1.85793 -0.00012 0.00000 0.02745 0.02750 1.88543 D80 -1.78464 0.00000 0.00000 0.03674 0.03677 -1.74787 D81 -1.84955 -0.00012 0.00000 0.02474 0.02473 -1.82482 D82 0.00167 -0.00018 0.00000 0.01761 0.01765 0.01931 D83 2.64229 -0.00006 0.00000 0.02690 0.02692 2.66920 D84 1.80609 -0.00017 0.00000 0.02990 0.02987 1.83596 D85 -2.62588 -0.00023 0.00000 0.02277 0.02279 -2.60308 D86 0.01474 -0.00011 0.00000 0.03206 0.03206 0.04680 Item Value Threshold Converged? Maximum Force 0.001450 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.128336 0.001800 NO RMS Displacement 0.032374 0.001200 NO Predicted change in Energy=-2.462911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502778 -1.321444 0.128350 2 6 0 -1.423375 1.386969 0.107882 3 1 0 -1.224043 2.466342 0.009317 4 1 0 -1.365400 -2.411992 0.047014 5 6 0 -1.125018 0.793632 1.440087 6 1 0 -0.109568 1.124725 1.791926 7 1 0 -1.864803 1.218867 2.174839 8 6 0 -1.213157 -0.725650 1.462024 9 1 0 -0.268724 -1.161832 1.887286 10 1 0 -2.046009 -1.036824 2.153608 11 6 0 1.326590 -1.153791 0.037673 12 8 0 1.725442 -2.219076 0.479072 13 6 0 1.381317 1.125708 -0.069574 14 8 0 1.834294 2.208311 0.266005 15 8 0 1.974626 -0.001015 0.531515 16 6 0 -2.346264 -0.646218 -0.754176 17 1 0 -2.903158 -1.191754 -1.529422 18 6 0 -2.309204 0.749689 -0.759899 19 1 0 -2.840816 1.317606 -1.537003 20 6 0 0.284217 -0.740156 -0.941753 21 1 0 0.004693 -1.410471 -1.758503 22 6 0 0.308265 0.669861 -0.994023 23 1 0 0.010222 1.281743 -1.848365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709654 0.000000 3 H 3.799893 1.102041 0.000000 4 H 1.102172 3.799891 4.880527 0.000000 5 C 2.517320 1.488568 2.203376 3.503493 0.000000 6 H 3.269902 2.151944 2.493930 4.138864 1.124523 7 H 3.282128 2.120243 2.579972 4.237946 1.126041 8 C 1.489140 2.518144 3.507034 2.206622 1.521994 9 H 2.154581 3.316004 4.195599 2.480362 2.181071 10 H 2.116076 3.232250 4.188769 2.606157 2.169771 11 C 2.835780 3.744689 4.428532 2.971526 3.430686 12 O 3.368998 4.801707 5.556372 3.126850 4.257356 13 C 3.787576 2.822418 2.931113 4.480332 2.944668 14 O 4.859441 3.363333 3.079918 5.624340 3.483865 15 O 3.741445 3.694912 4.073331 4.147689 3.326374 16 C 1.395082 2.393474 3.395634 2.173007 2.894719 17 H 2.173958 3.394162 4.309154 2.517704 3.990179 18 C 2.393512 1.394225 2.171673 3.396778 2.498833 19 H 3.395340 2.172463 2.514886 4.312292 3.475856 20 C 2.162491 2.922716 3.668925 2.548320 3.164114 21 H 2.416736 3.653552 4.434485 2.477921 4.045405 22 C 2.916315 2.174170 2.565541 3.658242 2.827456 23 H 3.601827 2.427587 2.525404 4.373611 3.512967 6 7 8 9 10 6 H 0.000000 7 H 1.798981 0.000000 8 C 2.179594 2.171151 0.000000 9 H 2.294072 2.880605 1.123858 0.000000 10 H 2.924536 2.263058 1.126393 1.801471 0.000000 11 C 3.214278 4.514640 2.943194 2.442571 3.983125 12 O 4.033838 5.252137 3.439750 2.660362 4.292509 13 C 2.384936 3.947577 3.536186 3.432896 4.622299 14 O 2.698369 4.278547 4.396083 4.290583 5.399138 15 O 2.683243 4.350844 3.398956 2.866745 4.457532 16 C 3.823831 3.505636 2.490338 3.399905 2.949226 17 H 4.919509 4.539916 3.467291 4.314514 3.784630 18 C 3.389817 3.005048 2.883554 3.850332 3.427743 19 H 4.310300 3.839287 3.977226 4.948639 4.449232 20 C 3.332544 4.262536 2.832046 2.913248 3.885773 21 H 4.364152 5.087202 3.510546 3.664472 4.432788 22 C 2.853593 3.881407 3.208479 3.462651 4.285202 23 H 3.645645 4.439127 4.060167 4.472579 5.061584 11 12 13 14 15 11 C 0.000000 12 O 1.220142 0.000000 13 C 2.282677 3.406907 0.000000 14 O 3.407878 4.433847 1.220586 0.000000 15 O 1.411638 2.232629 1.408129 2.229644 0.000000 16 C 3.791373 4.535810 4.183690 5.163930 4.554051 17 H 4.510875 5.149114 5.085127 6.101430 5.427531 18 C 4.180712 5.160133 3.773312 4.510946 4.536794 19 H 5.094573 6.117465 4.473990 5.089288 5.404258 20 C 1.488929 2.506606 2.333619 3.543286 2.361002 21 H 2.244893 2.936249 3.343618 4.532291 3.333374 22 C 2.329611 3.538976 1.487899 2.506644 2.356713 23 H 3.349894 4.540338 2.251299 2.942164 3.341883 16 17 18 19 20 16 C 0.000000 17 H 1.099430 0.000000 18 C 1.396410 2.171209 0.000000 19 H 2.171175 2.510146 1.099560 0.000000 20 C 2.638834 3.272408 2.996422 3.788739 0.000000 21 H 2.668287 2.925049 3.319280 3.948214 1.092948 22 C 2.972560 3.750400 2.629131 3.260539 1.411191 23 H 3.235322 3.835061 2.616787 2.868214 2.232733 21 22 23 21 H 0.000000 22 C 2.237045 0.000000 23 H 2.693719 1.092305 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 -1.414734 -1.331972 0.077305 2 6 0 -1.327009 1.373737 0.194229 3 1 0 -1.132717 2.456979 0.136509 4 1 0 -1.288999 -2.416527 -0.073409 5 6 0 -0.917965 0.710415 1.462505 6 1 0 0.125139 1.023030 1.743144 7 1 0 -1.590495 1.095305 2.279530 8 6 0 -1.009717 -0.807939 1.411055 9 1 0 -0.034019 -1.265477 1.730007 10 1 0 -1.781487 -1.156178 2.153929 11 6 0 1.397103 -1.157608 -0.246457 12 8 0 1.828200 -2.244620 0.101835 13 6 0 1.451172 1.124407 -0.236573 14 8 0 1.935357 2.187909 0.116073 15 8 0 2.089447 -0.032329 0.250662 16 6 0 -2.328089 -0.611268 -0.692514 17 1 0 -2.951394 -1.115096 -1.445106 18 6 0 -2.286312 0.782985 -0.627118 19 1 0 -2.880326 1.391143 -1.324487 20 6 0 0.276296 -0.693104 -1.109554 21 1 0 -0.074691 -1.319113 -1.933846 22 6 0 0.301177 0.717712 -1.088602 23 1 0 -0.066571 1.374066 -1.880493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2217945 0.8806905 0.6752919 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6085355430 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.010833 -0.000615 0.011793 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502591082822E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000383520 -0.000330093 -0.000649219 2 6 0.000835294 0.000240672 -0.000851986 3 1 -0.000056160 0.000294635 -0.000114944 4 1 -0.000217370 -0.000082942 0.000135578 5 6 0.000047280 -0.000208704 0.000867966 6 1 -0.000259212 0.000034107 0.000386618 7 1 -0.000204025 -0.000156895 -0.000147889 8 6 0.000022426 0.000106871 0.000585606 9 1 0.000117726 0.000184608 -0.000156379 10 1 0.000144711 -0.000071432 0.000115222 11 6 0.001514023 0.002232934 -0.000466765 12 8 -0.000175272 -0.000596800 -0.000213188 13 6 -0.000280211 -0.000892884 -0.000471872 14 8 -0.000382839 0.000681520 -0.000786195 15 8 -0.000539904 -0.002212841 0.001132117 16 6 -0.000255369 0.000053067 -0.000238043 17 1 0.000017819 0.000006778 0.000011356 18 6 -0.000330832 -0.000357083 0.000097129 19 1 -0.000024484 -0.000009988 0.000044949 20 6 -0.000088556 0.000133923 0.001278920 21 1 -0.000462528 0.000398784 -0.000008885 22 6 -0.000446202 0.000288294 -0.000377022 23 1 0.000640165 0.000263471 -0.000173074 ------------------------------------------------------------------- Cartesian Forces: Max 0.002232934 RMS 0.000589455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001401173 RMS 0.000300538 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 17 20 29 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06865 0.00152 0.00435 0.00696 0.01157 Eigenvalues --- 0.01338 0.01516 0.01798 0.02066 0.02284 Eigenvalues --- 0.02587 0.02978 0.03110 0.03232 0.03317 Eigenvalues --- 0.03826 0.03884 0.04190 0.04309 0.04666 Eigenvalues --- 0.04780 0.05192 0.05483 0.06941 0.07354 Eigenvalues --- 0.07697 0.08205 0.08744 0.09260 0.09705 Eigenvalues --- 0.10837 0.11002 0.11450 0.12724 0.13350 Eigenvalues --- 0.13933 0.14552 0.15873 0.18146 0.28980 Eigenvalues --- 0.29381 0.30277 0.32128 0.32154 0.32447 Eigenvalues --- 0.32701 0.33493 0.33761 0.36357 0.37273 Eigenvalues --- 0.38453 0.38885 0.39195 0.41150 0.41314 Eigenvalues --- 0.43052 0.47609 0.52273 0.67252 0.76115 Eigenvalues --- 0.93703 1.17564 1.30154 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D83 D73 1 -0.48929 -0.47567 -0.18022 -0.16482 0.16092 D13 D84 D36 D12 D37 1 0.15754 0.15659 -0.15527 0.15497 -0.15273 RFO step: Lambda0=7.000288741D-06 Lambda=-2.82095910D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03178868 RMS(Int)= 0.00042045 Iteration 2 RMS(Cart)= 0.00052690 RMS(Int)= 0.00010059 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00010059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08280 0.00004 0.00000 0.00020 0.00020 2.08300 R2 2.81407 0.00062 0.00000 0.00160 0.00161 2.81568 R3 2.63632 0.00020 0.00000 -0.00070 -0.00067 2.63565 R4 4.08652 -0.00014 0.00000 0.00528 0.00527 4.09178 R5 2.08256 0.00029 0.00000 0.00032 0.00032 2.08288 R6 2.81299 0.00102 0.00000 0.00191 0.00192 2.81490 R7 2.63470 0.00031 0.00000 -0.00017 -0.00015 2.63455 R8 4.10859 0.00008 0.00000 0.00122 0.00119 4.10978 R9 2.12504 -0.00010 0.00000 -0.00084 -0.00084 2.12420 R10 2.12791 -0.00002 0.00000 0.00023 0.00023 2.12814 R11 2.87615 -0.00005 0.00000 0.00025 0.00028 2.87643 R12 2.12378 -0.00003 0.00000 0.00023 0.00023 2.12401 R13 2.12857 -0.00002 0.00000 -0.00038 -0.00038 2.12819 R14 2.30573 0.00039 0.00000 0.00045 0.00045 2.30619 R15 2.66761 -0.00134 0.00000 -0.00567 -0.00567 2.66194 R16 2.81367 -0.00003 0.00000 -0.00009 -0.00012 2.81355 R17 2.30657 0.00025 0.00000 0.00004 0.00004 2.30662 R18 2.66098 0.00125 0.00000 0.00322 0.00325 2.66423 R19 2.81172 -0.00085 0.00000 -0.00074 -0.00072 2.81100 R20 2.07762 -0.00002 0.00000 0.00006 0.00006 2.07768 R21 2.63883 -0.00011 0.00000 0.00068 0.00073 2.63956 R22 2.07787 -0.00003 0.00000 -0.00009 -0.00009 2.07778 R23 2.06537 -0.00012 0.00000 -0.00035 -0.00035 2.06503 R24 2.66676 -0.00057 0.00000 -0.00183 -0.00193 2.66484 R25 2.06416 0.00011 0.00000 0.00025 0.00025 2.06441 A1 2.02386 -0.00004 0.00000 -0.00275 -0.00268 2.02118 A2 2.10317 -0.00006 0.00000 0.00031 0.00034 2.10351 A3 1.69759 0.00016 0.00000 0.00522 0.00533 1.70292 A4 2.08346 0.00006 0.00000 0.00407 0.00398 2.08744 A5 1.74662 0.00010 0.00000 -0.00159 -0.00171 1.74491 A6 1.62731 -0.00015 0.00000 -0.00744 -0.00744 1.61987 A7 2.01993 0.00005 0.00000 0.00268 0.00274 2.02268 A8 2.10242 0.00006 0.00000 0.00067 0.00069 2.10311 A9 1.70485 0.00007 0.00000 -0.00468 -0.00456 1.70029 A10 2.09692 -0.00018 0.00000 -0.00620 -0.00631 2.09061 A11 1.73399 0.00025 0.00000 0.00426 0.00415 1.73814 A12 1.61063 -0.00013 0.00000 0.00766 0.00764 1.61828 A13 1.92159 0.00014 0.00000 0.00212 0.00224 1.92383 A14 1.87734 0.00004 0.00000 -0.00358 -0.00347 1.87386 A15 1.98142 -0.00008 0.00000 -0.00012 -0.00049 1.98093 A16 1.85242 -0.00004 0.00000 0.00231 0.00226 1.85467 A17 1.91951 -0.00009 0.00000 0.00125 0.00133 1.92084 A18 1.90659 0.00003 0.00000 -0.00196 -0.00183 1.90475 A19 1.97984 -0.00003 0.00000 0.00196 0.00160 1.98145 A20 1.92522 0.00015 0.00000 -0.00124 -0.00112 1.92410 A21 1.87083 -0.00007 0.00000 0.00156 0.00166 1.87248 A22 1.92219 -0.00015 0.00000 -0.00151 -0.00143 1.92076 A23 1.90438 0.00010 0.00000 0.00013 0.00026 1.90464 A24 1.85647 0.00001 0.00000 -0.00099 -0.00104 1.85543 A25 2.02234 0.00032 0.00000 0.00325 0.00331 2.02565 A26 2.35939 -0.00089 0.00000 -0.00573 -0.00567 2.35373 A27 1.90143 0.00057 0.00000 0.00247 0.00235 1.90378 A28 2.02192 0.00099 0.00000 0.00403 0.00405 2.02597 A29 2.36057 -0.00140 0.00000 -0.00643 -0.00640 2.35417 A30 1.90069 0.00041 0.00000 0.00241 0.00235 1.90305 A31 1.88669 -0.00079 0.00000 -0.00286 -0.00295 1.88374 A32 2.10849 0.00001 0.00000 -0.00047 -0.00042 2.10807 A33 2.06051 -0.00002 0.00000 0.00052 0.00043 2.06095 A34 2.10200 0.00000 0.00000 -0.00064 -0.00060 2.10140 A35 2.06148 0.00010 0.00000 0.00057 0.00048 2.06196 A36 2.10712 -0.00005 0.00000 0.00037 0.00042 2.10754 A37 2.10177 -0.00005 0.00000 -0.00071 -0.00067 2.10110 A38 1.75009 0.00010 0.00000 -0.01434 -0.01416 1.73593 A39 1.56439 -0.00020 0.00000 0.00586 0.00603 1.57042 A40 1.87653 0.00035 0.00000 0.00177 0.00141 1.87794 A41 2.09467 0.00011 0.00000 0.00511 0.00512 2.09979 A42 1.86503 0.00006 0.00000 0.00111 0.00105 1.86608 A43 2.20121 -0.00028 0.00000 -0.00339 -0.00333 2.19788 A44 1.72992 0.00010 0.00000 0.00965 0.00986 1.73978 A45 1.87257 -0.00012 0.00000 0.00024 -0.00014 1.87243 A46 1.56512 0.00017 0.00000 -0.00532 -0.00516 1.55996 A47 1.87066 -0.00024 0.00000 -0.00254 -0.00258 1.86809 A48 2.10728 -0.00003 0.00000 -0.00543 -0.00545 2.10183 A49 2.19448 0.00019 0.00000 0.00607 0.00614 2.20062 D1 2.92304 0.00007 0.00000 0.03045 0.03041 2.95345 D2 0.75733 0.00018 0.00000 0.03194 0.03197 0.78930 D3 -1.25686 0.00012 0.00000 0.03289 0.03286 -1.22401 D4 -0.61655 -0.00005 0.00000 0.03474 0.03474 -0.58181 D5 -2.78226 0.00006 0.00000 0.03623 0.03630 -2.74596 D6 1.48673 0.00001 0.00000 0.03717 0.03719 1.52392 D7 1.12085 -0.00015 0.00000 0.02612 0.02600 1.14685 D8 -1.04486 -0.00005 0.00000 0.02761 0.02756 -1.01730 D9 -3.05906 -0.00010 0.00000 0.02856 0.02845 -3.03061 D10 0.02312 -0.00002 0.00000 -0.00346 -0.00346 0.01966 D11 -2.95214 0.00004 0.00000 0.00053 0.00057 -2.95157 D12 -2.70210 0.00009 0.00000 -0.00729 -0.00736 -2.70946 D13 0.60582 0.00016 0.00000 -0.00330 -0.00333 0.60249 D14 1.77524 0.00006 0.00000 -0.00182 -0.00169 1.77354 D15 -1.20003 0.00012 0.00000 0.00217 0.00234 -1.19769 D16 -1.21921 0.00010 0.00000 0.03199 0.03196 -1.18725 D17 0.88356 0.00017 0.00000 0.03699 0.03699 0.92054 D18 3.11818 -0.00012 0.00000 0.03609 0.03615 -3.12886 D19 0.84181 0.00012 0.00000 0.03014 0.03019 0.87200 D20 2.94458 0.00020 0.00000 0.03515 0.03521 2.97979 D21 -1.10399 -0.00009 0.00000 0.03424 0.03438 -1.06961 D22 2.94666 0.00016 0.00000 0.03228 0.03224 2.97889 D23 -1.23376 0.00024 0.00000 0.03729 0.03726 -1.19650 D24 1.00086 -0.00006 0.00000 0.03638 0.03642 1.03729 D25 -0.82678 -0.00003 0.00000 0.03300 0.03297 -0.79381 D26 1.18434 0.00001 0.00000 0.03486 0.03489 1.21922 D27 -2.98732 0.00004 0.00000 0.02981 0.02986 -2.95746 D28 2.68940 0.00015 0.00000 0.04079 0.04070 2.73010 D29 -1.58267 0.00019 0.00000 0.04265 0.04261 -1.54005 D30 0.52886 0.00022 0.00000 0.03760 0.03759 0.56645 D31 0.97582 0.00019 0.00000 0.03067 0.03074 1.00657 D32 2.98694 0.00024 0.00000 0.03254 0.03266 3.01960 D33 -1.18472 0.00026 0.00000 0.02749 0.02763 -1.15708 D34 2.94317 0.00001 0.00000 0.00113 0.00109 2.94426 D35 -0.02784 0.00005 0.00000 -0.00032 -0.00032 -0.02816 D36 -0.59079 -0.00018 0.00000 -0.00669 -0.00665 -0.59744 D37 2.72138 -0.00014 0.00000 -0.00815 -0.00806 2.71332 D38 1.19279 0.00000 0.00000 0.00187 0.00169 1.19448 D39 -1.77823 0.00004 0.00000 0.00041 0.00029 -1.77794 D40 1.15401 0.00019 0.00000 0.03479 0.03480 1.18881 D41 3.09660 -0.00007 0.00000 0.03593 0.03588 3.13248 D42 -0.95984 0.00018 0.00000 0.04043 0.04043 -0.91941 D43 -0.90180 0.00006 0.00000 0.03219 0.03213 -0.86967 D44 1.04078 -0.00020 0.00000 0.03333 0.03322 1.07400 D45 -3.01566 0.00005 0.00000 0.03782 0.03777 -2.97789 D46 -3.01468 0.00023 0.00000 0.03626 0.03628 -2.97839 D47 -1.07209 -0.00002 0.00000 0.03740 0.03737 -1.03472 D48 1.15466 0.00023 0.00000 0.04190 0.04192 1.19658 D49 0.05842 -0.00017 0.00000 -0.04867 -0.04868 0.00975 D50 2.22578 -0.00011 0.00000 -0.05002 -0.05007 2.17570 D51 -2.02577 -0.00013 0.00000 -0.05199 -0.05199 -2.07776 D52 -2.10325 -0.00022 0.00000 -0.05233 -0.05228 -2.15553 D53 0.06410 -0.00017 0.00000 -0.05367 -0.05367 0.01043 D54 2.09574 -0.00019 0.00000 -0.05565 -0.05559 2.04015 D55 2.15344 -0.00014 0.00000 -0.05469 -0.05470 2.09874 D56 -1.96239 -0.00008 0.00000 -0.05603 -0.05609 -2.01848 D57 0.06925 -0.00010 0.00000 -0.05801 -0.05801 0.01124 D58 -3.13048 -0.00031 0.00000 -0.02486 -0.02469 3.12802 D59 0.01609 -0.00048 0.00000 -0.02391 -0.02379 -0.00771 D60 1.17080 -0.00024 0.00000 0.03075 0.03098 1.20178 D61 -0.49733 -0.00008 0.00000 0.03120 0.03119 -0.46614 D62 3.12551 0.00020 0.00000 0.02730 0.02722 -3.13046 D63 -1.97715 -0.00002 0.00000 0.02959 0.02990 -1.94725 D64 2.63791 0.00014 0.00000 0.03004 0.03011 2.66802 D65 -0.02244 0.00042 0.00000 0.02614 0.02614 0.00370 D66 3.13527 0.00033 0.00000 0.01501 0.01488 -3.13303 D67 -0.00401 0.00035 0.00000 0.01282 0.01271 0.00870 D68 -1.20468 -0.00022 0.00000 0.00420 0.00396 -1.20072 D69 3.13440 -0.00005 0.00000 0.00087 0.00098 3.13538 D70 0.45497 0.00004 0.00000 0.00263 0.00266 0.45763 D71 1.93395 -0.00024 0.00000 0.00702 0.00673 1.94069 D72 -0.01015 -0.00008 0.00000 0.00370 0.00375 -0.00639 D73 -2.68958 0.00002 0.00000 0.00546 0.00544 -2.68414 D74 0.00968 0.00003 0.00000 -0.01004 -0.01003 -0.00035 D75 2.98124 -0.00001 0.00000 -0.00847 -0.00851 2.97273 D76 -2.96622 0.00009 0.00000 -0.00608 -0.00603 -2.97225 D77 0.00533 0.00005 0.00000 -0.00452 -0.00451 0.00082 D78 0.04129 0.00010 0.00000 -0.04261 -0.04261 -0.00132 D79 1.88543 0.00007 0.00000 -0.03270 -0.03264 1.85278 D80 -1.74787 -0.00012 0.00000 -0.03867 -0.03860 -1.78647 D81 -1.82482 -0.00018 0.00000 -0.02765 -0.02768 -1.85251 D82 0.01931 -0.00021 0.00000 -0.01774 -0.01772 0.00160 D83 2.66920 -0.00040 0.00000 -0.02371 -0.02367 2.64553 D84 1.83596 -0.00002 0.00000 -0.03501 -0.03507 1.80089 D85 -2.60308 -0.00006 0.00000 -0.02510 -0.02511 -2.62819 D86 0.04680 -0.00024 0.00000 -0.03107 -0.03106 0.01574 Item Value Threshold Converged? Maximum Force 0.001401 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.137120 0.001800 NO RMS Displacement 0.031779 0.001200 NO Predicted change in Energy=-1.495315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494363 -1.317506 0.142336 2 6 0 -1.430185 1.392227 0.093794 3 1 0 -1.233807 2.471026 -0.018011 4 1 0 -1.354542 -2.408766 0.074380 5 6 0 -1.147018 0.815400 1.437648 6 1 0 -0.153108 1.179984 1.815499 7 1 0 -1.922055 1.220305 2.147307 8 6 0 -1.190343 -0.705850 1.466544 9 1 0 -0.222495 -1.111368 1.869232 10 1 0 -1.994445 -1.038613 2.181381 11 6 0 1.321251 -1.178008 0.008675 12 8 0 1.721062 -2.260233 0.406511 13 6 0 1.385393 1.099785 -0.038914 14 8 0 1.842564 2.173707 0.318254 15 8 0 1.963563 -0.045322 0.545997 16 6 0 -2.344756 -0.655825 -0.743253 17 1 0 -2.902438 -1.212601 -1.509941 18 6 0 -2.311106 0.740348 -0.767987 19 1 0 -2.842746 1.295610 -1.554101 20 6 0 0.277938 -0.733888 -0.956194 21 1 0 -0.021064 -1.383186 -1.782719 22 6 0 0.317671 0.675454 -0.983700 23 1 0 0.042371 1.310546 -1.828857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710928 0.000000 3 H 3.800866 1.102212 0.000000 4 H 1.102278 3.801796 4.882160 0.000000 5 C 2.519479 1.489583 2.206258 3.506682 0.000000 6 H 3.291792 2.154122 2.489269 4.165821 1.124077 7 H 3.262410 2.118587 2.593567 4.217731 1.126164 8 C 1.489992 2.518709 3.506898 2.205675 1.522142 9 H 2.154602 3.298285 4.173486 2.487220 2.180239 10 H 2.117916 3.253521 4.211112 2.593501 2.169940 11 C 2.822235 3.766133 4.454715 2.946006 3.479655 12 O 3.361173 4.834110 5.594308 3.097049 4.329971 13 C 3.764192 2.833834 2.956510 4.453090 2.945203 14 O 4.832660 3.372237 3.108944 5.592855 3.469243 15 O 3.706568 3.713296 4.107711 4.100989 3.348373 16 C 1.394726 2.394077 3.396672 2.172982 2.890573 17 H 2.173407 3.394793 4.310370 2.517314 3.985294 18 C 2.393851 1.394143 2.172162 3.397281 2.495108 19 H 3.394763 2.172607 2.515921 4.311509 3.472270 20 C 2.165278 2.922417 3.665656 2.555835 3.187675 21 H 2.425029 3.634535 4.409070 2.505753 4.058611 22 C 2.919472 2.174801 2.561976 3.664457 2.833342 23 H 3.626819 2.423155 2.500902 4.405333 3.511392 6 7 8 9 10 6 H 0.000000 7 H 1.800248 0.000000 8 C 2.180366 2.170004 0.000000 9 H 2.293031 2.898711 1.123980 0.000000 10 H 2.906297 2.260335 1.126191 1.800705 0.000000 11 C 3.316395 4.565598 2.942179 2.418526 3.966601 12 O 4.163274 5.330743 3.466418 2.690141 4.295057 13 C 2.410865 3.966523 3.487282 3.333995 4.574469 14 O 2.685505 4.292641 4.336928 4.178722 5.339746 15 O 2.755596 4.389081 3.351242 2.768800 4.396242 16 C 3.836760 3.471870 2.493667 3.396555 2.970308 17 H 4.933744 4.500627 3.470955 4.314064 3.805336 18 C 3.394796 2.980044 2.888032 3.840061 3.458865 19 H 4.312972 3.814940 3.982534 4.937455 4.485760 20 C 3.395731 4.276746 2.833071 2.894124 3.885995 21 H 4.419780 5.083015 3.519049 3.667589 4.441515 22 C 2.883002 3.887987 3.191520 3.409360 4.278043 23 H 3.651930 4.435876 4.055256 4.428508 5.074365 11 12 13 14 15 11 C 0.000000 12 O 1.220382 0.000000 13 C 2.279193 3.405994 0.000000 14 O 3.406113 4.436482 1.220608 0.000000 15 O 1.408637 2.232508 1.409848 2.233965 0.000000 16 C 3.778582 4.519620 4.182377 5.163982 4.538336 17 H 4.488534 5.113421 5.088865 6.109372 5.409934 18 C 4.180587 5.161522 3.784818 4.526303 4.540554 19 H 5.089197 6.108712 4.495698 5.121416 5.413790 20 C 1.488864 2.503857 2.330282 3.539263 2.360516 21 H 2.247888 2.932054 3.344267 4.531963 3.339393 22 C 2.329657 3.538425 1.487517 2.503028 2.359757 23 H 3.347381 4.534902 2.247671 2.931865 3.342049 16 17 18 19 20 16 C 0.000000 17 H 1.099463 0.000000 18 C 1.396797 2.171216 0.000000 19 H 2.171075 2.509310 1.099515 0.000000 20 C 2.632482 3.263524 2.985287 3.770281 0.000000 21 H 2.647469 2.899280 3.283804 3.897449 1.092765 22 C 2.986409 3.769719 2.638411 3.270808 1.410170 23 H 3.277732 3.890999 2.643752 2.898209 2.235339 21 22 23 21 H 0.000000 22 C 2.234093 0.000000 23 H 2.694874 1.092439 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 -1.368428 -1.353868 0.131453 2 6 0 -1.372255 1.357051 0.137203 3 1 0 -1.211512 2.442478 0.032880 4 1 0 -1.209336 -2.439680 0.027918 5 6 0 -0.961990 0.760935 1.439196 6 1 0 0.051702 1.142917 1.739307 7 1 0 -1.682938 1.131931 2.220760 8 6 0 -0.966968 -0.761198 1.438224 9 1 0 0.040962 -1.150071 1.748363 10 1 0 -1.699109 -1.128326 2.211201 11 6 0 1.421459 -1.140660 -0.237438 12 8 0 1.879054 -2.220142 0.101176 13 6 0 1.427818 1.138522 -0.240227 14 8 0 1.888461 2.216330 0.100393 15 8 0 2.080510 -0.003027 0.268232 16 6 0 -2.306582 -0.696388 -0.664062 17 1 0 -2.914425 -1.251707 -1.392737 18 6 0 -2.307950 0.700405 -0.660873 19 1 0 -2.917615 1.257594 -1.386670 20 6 0 0.289484 -0.703924 -1.100346 21 1 0 -0.063627 -1.343993 -1.912601 22 6 0 0.293630 0.706240 -1.100145 23 1 0 -0.067613 1.350867 -1.904745 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205125 0.8811020 0.6755862 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5932327557 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 0.011635 0.000481 -0.010851 Ang= 1.82 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) = -0.504085048475E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.000089761 0.000059248 0.000029937 2 6 0.000388511 -0.000038144 -0.000090798 3 1 -0.000120712 0.000031129 0.000080645 4 1 -0.000022712 0.000001388 -0.000083575 5 6 -0.000102958 -0.000047557 0.000011453 6 1 -0.000048228 -0.000027345 0.000058195 7 1 -0.000016229 0.000027503 -0.000035990 8 6 0.000019858 0.000012867 0.000007496 9 1 0.000009807 0.000051836 -0.000009961 10 1 0.000035596 -0.000034318 0.000015807 11 6 0.000201131 -0.000190013 -0.000829343 12 8 -0.000048385 -0.000554632 0.000148592 13 6 0.000045760 0.000216438 0.000250226 14 8 0.000072391 -0.000112821 -0.000167311 15 8 0.000033061 0.000626846 0.000516642 16 6 0.000122059 0.000126505 -0.000033928 17 1 -0.000026648 -0.000007403 0.000029326 18 6 -0.000056586 -0.000074709 -0.000030963 19 1 -0.000006165 -0.000004917 0.000008114 20 6 0.000320341 -0.000088479 0.000200976 21 1 -0.000232557 0.000010469 0.000145118 22 6 -0.000591201 0.000117710 -0.000080315 23 1 0.000113627 -0.000101601 -0.000140342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829343 RMS 0.000202444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692108 RMS 0.000092522 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 19 20 26 29 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06860 0.00153 0.00415 0.00724 0.01152 Eigenvalues --- 0.01269 0.01521 0.01758 0.02035 0.02200 Eigenvalues --- 0.02594 0.02995 0.03105 0.03233 0.03351 Eigenvalues --- 0.03827 0.03894 0.04186 0.04296 0.04663 Eigenvalues --- 0.04747 0.05162 0.05482 0.06907 0.07354 Eigenvalues --- 0.07698 0.08042 0.08746 0.09274 0.09714 Eigenvalues --- 0.10817 0.10992 0.11450 0.12677 0.13359 Eigenvalues --- 0.14006 0.14564 0.15922 0.18156 0.29136 Eigenvalues --- 0.29384 0.30292 0.32128 0.32154 0.32454 Eigenvalues --- 0.32704 0.33494 0.33704 0.36360 0.37276 Eigenvalues --- 0.38459 0.38894 0.39196 0.41150 0.41313 Eigenvalues --- 0.43065 0.47572 0.52306 0.67256 0.76118 Eigenvalues --- 0.93717 1.17510 1.29712 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D83 D13 1 0.49063 0.47740 0.18391 0.16596 -0.15896 D73 D12 D36 D84 D37 1 -0.15684 -0.15536 0.15454 -0.15211 0.15135 RFO step: Lambda0=1.808175635D-07 Lambda=-9.08031739D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00389455 RMS(Int)= 0.00000756 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08300 0.00000 0.00000 0.00001 0.00001 2.08301 R2 2.81568 0.00004 0.00000 -0.00015 -0.00015 2.81553 R3 2.63565 -0.00005 0.00000 -0.00030 -0.00030 2.63535 R4 4.09178 -0.00003 0.00000 0.00378 0.00378 4.09557 R5 2.08288 0.00000 0.00000 0.00000 0.00000 2.08288 R6 2.81490 0.00002 0.00000 -0.00020 -0.00020 2.81470 R7 2.63455 0.00001 0.00000 0.00011 0.00011 2.63466 R8 4.10978 -0.00008 0.00000 -0.00246 -0.00246 4.10732 R9 2.12420 -0.00003 0.00000 -0.00005 -0.00005 2.12415 R10 2.12814 0.00000 0.00000 0.00003 0.00003 2.12818 R11 2.87643 0.00000 0.00000 0.00000 0.00000 2.87643 R12 2.12401 -0.00001 0.00000 0.00003 0.00003 2.12405 R13 2.12819 -0.00001 0.00000 -0.00005 -0.00005 2.12815 R14 2.30619 0.00052 0.00000 -0.00009 -0.00009 2.30610 R15 2.66194 0.00069 0.00000 0.00081 0.00081 2.66275 R16 2.81355 0.00000 0.00000 -0.00105 -0.00105 2.81249 R17 2.30662 -0.00012 0.00000 -0.00008 -0.00008 2.30653 R18 2.66423 0.00005 0.00000 0.00007 0.00007 2.66429 R19 2.81100 0.00022 0.00000 0.00133 0.00133 2.81233 R20 2.07768 0.00000 0.00000 0.00005 0.00005 2.07774 R21 2.63956 -0.00014 0.00000 -0.00007 -0.00007 2.63950 R22 2.07778 -0.00001 0.00000 -0.00001 -0.00001 2.07777 R23 2.06503 -0.00005 0.00000 -0.00022 -0.00022 2.06481 R24 2.66484 0.00011 0.00000 -0.00017 -0.00017 2.66467 R25 2.06441 0.00002 0.00000 0.00009 0.00009 2.06450 A1 2.02118 0.00005 0.00000 0.00022 0.00023 2.02141 A2 2.10351 -0.00003 0.00000 -0.00030 -0.00030 2.10321 A3 1.70292 -0.00004 0.00000 -0.00023 -0.00023 1.70269 A4 2.08744 -0.00001 0.00000 0.00107 0.00107 2.08850 A5 1.74491 0.00005 0.00000 -0.00088 -0.00088 1.74403 A6 1.61987 -0.00001 0.00000 -0.00139 -0.00139 1.61848 A7 2.02268 0.00002 0.00000 0.00045 0.00045 2.02312 A8 2.10311 -0.00002 0.00000 -0.00041 -0.00041 2.10270 A9 1.70029 0.00005 0.00000 -0.00001 -0.00001 1.70028 A10 2.09061 -0.00003 0.00000 -0.00077 -0.00077 2.08984 A11 1.73814 0.00007 0.00000 0.00165 0.00165 1.73979 A12 1.61828 -0.00005 0.00000 0.00024 0.00024 1.61851 A13 1.92383 0.00004 0.00000 0.00021 0.00021 1.92404 A14 1.87386 -0.00003 0.00000 -0.00038 -0.00038 1.87349 A15 1.98093 -0.00001 0.00000 0.00004 0.00003 1.98095 A16 1.85467 -0.00001 0.00000 0.00010 0.00009 1.85477 A17 1.92084 -0.00003 0.00000 -0.00027 -0.00027 1.92057 A18 1.90475 0.00003 0.00000 0.00032 0.00032 1.90507 A19 1.98145 -0.00002 0.00000 0.00001 0.00000 1.98145 A20 1.92410 0.00005 0.00000 0.00011 0.00011 1.92421 A21 1.87248 -0.00002 0.00000 0.00029 0.00029 1.87278 A22 1.92076 -0.00002 0.00000 -0.00049 -0.00048 1.92028 A23 1.90464 0.00002 0.00000 0.00040 0.00040 1.90504 A24 1.85543 -0.00001 0.00000 -0.00032 -0.00032 1.85511 A25 2.02565 0.00028 0.00000 0.00062 0.00062 2.02627 A26 2.35373 -0.00018 0.00000 -0.00073 -0.00073 2.35299 A27 1.90378 -0.00010 0.00000 0.00012 0.00012 1.90391 A28 2.02597 -0.00002 0.00000 -0.00020 -0.00020 2.02576 A29 2.35417 -0.00002 0.00000 -0.00015 -0.00015 2.35403 A30 1.90305 0.00004 0.00000 0.00035 0.00035 1.90340 A31 1.88374 -0.00006 0.00000 -0.00050 -0.00050 1.88324 A32 2.10807 -0.00002 0.00000 -0.00016 -0.00016 2.10791 A33 2.06095 0.00004 0.00000 0.00024 0.00023 2.06118 A34 2.10140 -0.00001 0.00000 -0.00008 -0.00008 2.10131 A35 2.06196 0.00001 0.00000 -0.00022 -0.00022 2.06174 A36 2.10754 0.00000 0.00000 0.00013 0.00013 2.10767 A37 2.10110 -0.00001 0.00000 0.00006 0.00006 2.10115 A38 1.73593 0.00007 0.00000 -0.00129 -0.00128 1.73464 A39 1.57042 -0.00005 0.00000 -0.00099 -0.00099 1.56943 A40 1.87794 -0.00006 0.00000 -0.00139 -0.00140 1.87654 A41 2.09979 -0.00006 0.00000 0.00111 0.00111 2.10089 A42 1.86608 0.00011 0.00000 0.00088 0.00087 1.86696 A43 2.19788 -0.00003 0.00000 -0.00008 -0.00008 2.19780 A44 1.73978 -0.00003 0.00000 0.00074 0.00074 1.74052 A45 1.87243 0.00003 0.00000 0.00130 0.00129 1.87372 A46 1.55996 0.00004 0.00000 0.00163 0.00164 1.56159 A47 1.86809 0.00001 0.00000 -0.00087 -0.00087 1.86722 A48 2.10183 0.00001 0.00000 -0.00067 -0.00068 2.10115 A49 2.20062 -0.00005 0.00000 -0.00034 -0.00034 2.20028 D1 2.95345 0.00002 0.00000 0.00375 0.00375 2.95720 D2 0.78930 0.00002 0.00000 0.00430 0.00430 0.79359 D3 -1.22401 0.00002 0.00000 0.00446 0.00446 -1.21955 D4 -0.58181 0.00001 0.00000 0.00631 0.00631 -0.57550 D5 -2.74596 0.00002 0.00000 0.00685 0.00686 -2.73910 D6 1.52392 0.00001 0.00000 0.00702 0.00702 1.53094 D7 1.14685 0.00003 0.00000 0.00442 0.00442 1.15126 D8 -1.01730 0.00003 0.00000 0.00497 0.00497 -1.01234 D9 -3.03061 0.00002 0.00000 0.00513 0.00513 -3.02548 D10 0.01966 0.00004 0.00000 0.00140 0.00140 0.02106 D11 -2.95157 0.00002 0.00000 0.00149 0.00149 -2.95008 D12 -2.70946 0.00003 0.00000 -0.00142 -0.00142 -2.71088 D13 0.60249 0.00001 0.00000 -0.00133 -0.00134 0.60116 D14 1.77354 -0.00002 0.00000 0.00024 0.00024 1.77378 D15 -1.19769 -0.00004 0.00000 0.00032 0.00033 -1.19736 D16 -1.18725 0.00004 0.00000 0.00292 0.00292 -1.18433 D17 0.92054 -0.00002 0.00000 0.00373 0.00373 0.92427 D18 -3.12886 -0.00009 0.00000 0.00291 0.00291 -3.12595 D19 0.87200 0.00009 0.00000 0.00288 0.00288 0.87488 D20 2.97979 0.00003 0.00000 0.00369 0.00369 2.98348 D21 -1.06961 -0.00004 0.00000 0.00286 0.00286 -1.06675 D22 2.97889 0.00008 0.00000 0.00351 0.00351 2.98240 D23 -1.19650 0.00002 0.00000 0.00432 0.00432 -1.19218 D24 1.03729 -0.00005 0.00000 0.00350 0.00349 1.04078 D25 -0.79381 -0.00006 0.00000 0.00356 0.00355 -0.79025 D26 1.21922 -0.00006 0.00000 0.00357 0.00357 1.22279 D27 -2.95746 -0.00005 0.00000 0.00373 0.00373 -2.95373 D28 2.73010 0.00002 0.00000 0.00564 0.00564 2.73574 D29 -1.54005 0.00002 0.00000 0.00565 0.00565 -1.53440 D30 0.56645 0.00003 0.00000 0.00581 0.00581 0.57226 D31 1.00657 0.00004 0.00000 0.00456 0.00456 1.01113 D32 3.01960 0.00003 0.00000 0.00457 0.00457 3.02418 D33 -1.15708 0.00005 0.00000 0.00473 0.00473 -1.15235 D34 2.94426 0.00004 0.00000 0.00118 0.00118 2.94544 D35 -0.02816 0.00003 0.00000 0.00142 0.00142 -0.02674 D36 -0.59744 -0.00004 0.00000 -0.00082 -0.00082 -0.59826 D37 2.71332 -0.00004 0.00000 -0.00058 -0.00058 2.71274 D38 1.19448 0.00001 0.00000 0.00111 0.00111 1.19559 D39 -1.77794 0.00001 0.00000 0.00135 0.00135 -1.77659 D40 1.18881 -0.00002 0.00000 0.00366 0.00366 1.19247 D41 3.13248 -0.00001 0.00000 0.00340 0.00340 3.13588 D42 -0.91941 -0.00004 0.00000 0.00397 0.00397 -0.91544 D43 -0.86967 -0.00007 0.00000 0.00281 0.00281 -0.86687 D44 1.07400 -0.00006 0.00000 0.00255 0.00255 1.07655 D45 -2.97789 -0.00009 0.00000 0.00311 0.00311 -2.97478 D46 -2.97839 -0.00005 0.00000 0.00328 0.00328 -2.97511 D47 -1.03472 -0.00003 0.00000 0.00303 0.00303 -1.03169 D48 1.19658 -0.00006 0.00000 0.00359 0.00359 1.20017 D49 0.00975 -0.00003 0.00000 -0.00803 -0.00803 0.00172 D50 2.17570 0.00001 0.00000 -0.00825 -0.00825 2.16745 D51 -2.07776 0.00000 0.00000 -0.00868 -0.00868 -2.08644 D52 -2.15553 -0.00005 0.00000 -0.00812 -0.00812 -2.16365 D53 0.01043 -0.00002 0.00000 -0.00834 -0.00834 0.00209 D54 2.04015 -0.00003 0.00000 -0.00877 -0.00877 2.03138 D55 2.09874 -0.00004 0.00000 -0.00826 -0.00826 2.09048 D56 -2.01848 -0.00001 0.00000 -0.00848 -0.00849 -2.02697 D57 0.01124 -0.00002 0.00000 -0.00892 -0.00892 0.00232 D58 3.12802 0.00002 0.00000 -0.00166 -0.00166 3.12637 D59 -0.00771 -0.00015 0.00000 -0.00266 -0.00266 -0.01037 D60 1.20178 -0.00007 0.00000 0.00292 0.00292 1.20470 D61 -0.46614 -0.00005 0.00000 0.00462 0.00462 -0.46152 D62 -3.13046 -0.00008 0.00000 0.00116 0.00116 -3.12930 D63 -1.94725 0.00014 0.00000 0.00420 0.00420 -1.94305 D64 2.66802 0.00017 0.00000 0.00589 0.00590 2.67392 D65 0.00370 0.00013 0.00000 0.00244 0.00244 0.00614 D66 -3.13303 0.00016 0.00000 0.00198 0.00198 -3.13105 D67 0.00870 0.00011 0.00000 0.00189 0.00189 0.01059 D68 -1.20072 -0.00006 0.00000 0.00096 0.00096 -1.19976 D69 3.13538 -0.00009 0.00000 -0.00048 -0.00048 3.13490 D70 0.45763 -0.00002 0.00000 0.00319 0.00319 0.46082 D71 1.94069 0.00001 0.00000 0.00108 0.00107 1.94176 D72 -0.00639 -0.00002 0.00000 -0.00036 -0.00036 -0.00676 D73 -2.68414 0.00004 0.00000 0.00330 0.00330 -2.68084 D74 -0.00035 0.00001 0.00000 -0.00126 -0.00126 -0.00161 D75 2.97273 0.00002 0.00000 -0.00150 -0.00150 2.97123 D76 -2.97225 -0.00001 0.00000 -0.00117 -0.00117 -2.97342 D77 0.00082 0.00000 0.00000 -0.00140 -0.00140 -0.00058 D78 -0.00132 0.00005 0.00000 -0.00388 -0.00388 -0.00520 D79 1.85278 0.00004 0.00000 -0.00288 -0.00288 1.84991 D80 -1.78647 -0.00001 0.00000 -0.00694 -0.00694 -1.79341 D81 -1.85251 -0.00005 0.00000 -0.00223 -0.00223 -1.85474 D82 0.00160 -0.00007 0.00000 -0.00123 -0.00123 0.00037 D83 2.64553 -0.00011 0.00000 -0.00529 -0.00529 2.64024 D84 1.80089 -0.00008 0.00000 -0.00638 -0.00638 1.79451 D85 -2.62819 -0.00010 0.00000 -0.00538 -0.00538 -2.63357 D86 0.01574 -0.00015 0.00000 -0.00944 -0.00944 0.00631 Item Value Threshold Converged? Maximum Force 0.000692 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.016011 0.001800 NO RMS Displacement 0.003895 0.001200 NO Predicted change in Energy=-4.458179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494356 -1.316996 0.144486 2 6 0 -1.430235 1.392607 0.092418 3 1 0 -1.234447 2.471377 -0.020675 4 1 0 -1.354147 -2.408249 0.077167 5 6 0 -1.150210 0.817673 1.437623 6 1 0 -0.159292 1.186200 1.819415 7 1 0 -1.929837 1.220166 2.143645 8 6 0 -1.187487 -0.703723 1.467200 9 1 0 -0.216186 -1.104828 1.866026 10 1 0 -1.986859 -1.039794 2.185748 11 6 0 1.321015 -1.180681 0.004689 12 8 0 1.720381 -2.264655 0.398038 13 6 0 1.385443 1.097210 -0.035346 14 8 0 1.843181 2.169896 0.324658 15 8 0 1.962460 -0.049580 0.547486 16 6 0 -2.344582 -0.656495 -0.741899 17 1 0 -2.902568 -1.214462 -1.507540 18 6 0 -2.310571 0.739586 -0.769192 19 1 0 -2.841075 1.293558 -1.556974 20 6 0 0.277898 -0.733371 -0.958056 21 1 0 -0.025011 -1.380603 -1.784628 22 6 0 0.317631 0.675940 -0.982505 23 1 0 0.046200 1.312452 -1.827905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710861 0.000000 3 H 3.800869 1.102211 0.000000 4 H 1.102281 3.801648 4.882075 0.000000 5 C 2.519415 1.489475 2.206459 3.506994 0.000000 6 H 3.294506 2.154162 2.488687 4.169313 1.124053 7 H 3.259366 2.118223 2.594875 4.215109 1.126182 8 C 1.489915 2.518641 3.506742 2.205760 1.522141 9 H 2.154631 3.294963 4.169621 2.488750 2.179895 10 H 2.118054 3.257059 4.214587 2.592124 2.170220 11 C 2.822134 3.768140 4.457416 2.944260 3.486212 12 O 3.361084 4.836874 5.597886 3.094560 4.338408 13 C 3.762177 2.834012 2.958441 4.450422 2.945728 14 O 4.830117 3.372442 3.111581 5.589594 3.468081 15 O 3.703827 3.714482 4.110748 4.096878 3.351595 16 C 1.394569 2.393937 3.396492 2.172664 2.889639 17 H 2.173192 3.394767 4.310315 2.516750 3.984259 18 C 2.393855 1.394202 2.171963 3.397047 2.494507 19 H 3.394644 2.172734 2.515696 4.311003 3.471757 20 C 2.167280 2.922498 3.665553 2.557436 3.191318 21 H 2.425799 3.631618 4.405907 2.507775 4.059728 22 C 2.919794 2.173501 2.560793 3.664692 2.834019 23 H 3.630101 2.423619 2.499849 4.408388 3.512816 6 7 8 9 10 6 H 0.000000 7 H 1.800307 0.000000 8 C 2.180149 2.170255 0.000000 9 H 2.292208 2.901597 1.123998 0.000000 10 H 2.903316 2.261070 1.126166 1.800481 0.000000 11 C 3.329664 4.572443 2.942619 2.415226 3.964706 12 O 4.178742 5.339963 3.469195 2.692672 4.294161 13 C 2.415422 3.969156 3.481519 3.321055 4.568639 14 O 2.685489 4.294923 4.329900 4.164207 5.332444 15 O 2.765282 4.394309 3.346034 2.756555 4.388798 16 C 3.838144 3.467021 2.494238 3.395931 2.974223 17 H 4.935319 4.494972 3.471518 4.313886 3.809122 18 C 3.395342 2.976666 2.888929 3.838318 3.464485 19 H 4.313175 3.811866 3.983606 4.935506 4.492459 20 C 3.404443 4.279129 2.833743 2.890941 3.886711 21 H 4.426695 5.081701 3.519077 3.666043 4.441721 22 C 2.887659 3.888458 3.189029 3.401503 4.276943 23 H 3.655285 4.436942 4.055202 4.422354 5.076987 11 12 13 14 15 11 C 0.000000 12 O 1.220335 0.000000 13 C 2.279154 3.406192 0.000000 14 O 3.406083 4.436858 1.220566 0.000000 15 O 1.409068 2.233271 1.409883 2.233820 0.000000 16 C 3.777402 4.517694 4.181840 5.163661 4.536682 17 H 4.486271 5.109383 5.089030 6.110071 5.408197 18 C 4.180279 5.161052 3.785095 4.527245 4.540399 19 H 5.087596 6.106540 4.496371 5.123549 5.413568 20 C 1.488307 2.502915 2.330038 3.538986 2.360504 21 H 2.247979 2.931207 3.344985 4.532689 3.340722 22 C 2.329886 3.538461 1.488220 2.503573 2.360660 23 H 3.346531 4.533586 2.247926 2.932214 3.342106 16 17 18 19 20 16 C 0.000000 17 H 1.099491 0.000000 18 C 1.396762 2.171157 0.000000 19 H 2.171074 2.509262 1.099509 0.000000 20 C 2.632497 3.263242 2.984198 3.767643 0.000000 21 H 2.644244 2.895637 3.278733 3.890139 1.092650 22 C 2.986747 3.770805 2.637612 3.269387 1.410082 23 H 3.282073 3.896558 2.646397 2.900020 2.235109 21 22 23 21 H 0.000000 22 C 2.233870 0.000000 23 H 2.694344 1.092486 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 -1.364223 -1.355975 0.138347 2 6 0 -1.376395 1.354848 0.130606 3 1 0 -1.219526 2.440328 0.021085 4 1 0 -1.201470 -2.441679 0.039444 5 6 0 -0.967709 0.766524 1.436511 6 1 0 0.042042 1.156390 1.739664 7 1 0 -1.694727 1.135787 2.213283 8 6 0 -0.962114 -0.755599 1.441307 9 1 0 0.049887 -1.135786 1.749014 10 1 0 -1.688215 -1.125268 2.218721 11 6 0 1.424420 -1.138993 -0.236928 12 8 0 1.884344 -2.217557 0.101282 13 6 0 1.424987 1.140158 -0.240605 14 8 0 1.883219 2.219300 0.098889 15 8 0 2.079655 0.000737 0.270178 16 6 0 -2.304016 -0.705359 -0.660596 17 1 0 -2.910251 -1.266362 -1.386294 18 6 0 -2.309357 0.691385 -0.665132 19 1 0 -2.919488 1.242868 -1.394876 20 6 0 0.291634 -0.705615 -1.099504 21 1 0 -0.063372 -1.347751 -1.909144 22 6 0 0.291885 0.704466 -1.101448 23 1 0 -0.067296 1.346590 -1.909032 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202653 0.8811630 0.6756609 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5893775659 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001356 0.000076 -0.001175 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504142548547E-01 A.U. after 13 cycles NFock= 12 Conv=0.63D-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 -0.000113866 0.000008304 0.000009948 2 6 0.000235839 0.000029036 -0.000221344 3 1 -0.000085256 0.000032152 0.000110171 4 1 -0.000015824 -0.000001169 -0.000049602 5 6 -0.000017455 -0.000049242 0.000081402 6 1 -0.000012027 -0.000018557 0.000015315 7 1 -0.000010308 0.000003696 -0.000022336 8 6 -0.000008028 0.000023296 0.000004739 9 1 -0.000001505 0.000001428 0.000006115 10 1 0.000007456 -0.000000054 0.000002898 11 6 0.000247325 -0.000018324 -0.000553735 12 8 0.000100777 -0.000554464 0.000235489 13 6 -0.000157831 0.000084088 0.000161704 14 8 0.000053251 -0.000045713 -0.000166709 15 8 -0.000175372 0.000392261 0.000173741 16 6 0.000077200 0.000004320 -0.000020125 17 1 -0.000014705 -0.000003683 0.000027002 18 6 -0.000025775 0.000018463 -0.000023196 19 1 -0.000018698 -0.000004248 0.000020094 20 6 0.000079009 0.000093869 0.000016135 21 1 -0.000158308 -0.000048248 0.000094656 22 6 0.000012301 0.000125611 0.000152663 23 1 0.000001798 -0.000072822 -0.000055026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000554464 RMS 0.000137730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601393 RMS 0.000072714 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 19 20 26 28 29 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06848 0.00187 0.00510 0.00756 0.01116 Eigenvalues --- 0.01188 0.01528 0.01699 0.01856 0.02195 Eigenvalues --- 0.02615 0.02987 0.03102 0.03233 0.03382 Eigenvalues --- 0.03835 0.03965 0.04177 0.04289 0.04637 Eigenvalues --- 0.04757 0.05135 0.05480 0.06852 0.07352 Eigenvalues --- 0.07696 0.07774 0.08752 0.09283 0.09703 Eigenvalues --- 0.10742 0.10991 0.11445 0.12641 0.13367 Eigenvalues --- 0.14047 0.14607 0.15945 0.18159 0.29287 Eigenvalues --- 0.29384 0.30306 0.32128 0.32154 0.32456 Eigenvalues --- 0.32706 0.33495 0.33745 0.36358 0.37276 Eigenvalues --- 0.38427 0.38909 0.39196 0.41150 0.41315 Eigenvalues --- 0.42986 0.47519 0.52372 0.67254 0.76115 Eigenvalues --- 0.93754 1.17427 1.28966 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D83 D73 1 0.49413 0.47527 0.18767 0.16901 -0.15838 D13 D36 D12 A46 D37 1 -0.15834 0.15404 -0.15359 -0.15070 0.14998 RFO step: Lambda0=1.218302990D-08 Lambda=-5.03535987D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168630 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08301 0.00000 0.00000 -0.00002 -0.00002 2.08299 R2 2.81553 0.00003 0.00000 -0.00005 -0.00005 2.81548 R3 2.63535 -0.00005 0.00000 -0.00021 -0.00021 2.63514 R4 4.09557 0.00004 0.00000 0.00302 0.00302 4.09859 R5 2.08288 0.00001 0.00000 0.00001 0.00001 2.08289 R6 2.81470 0.00008 0.00000 0.00039 0.00039 2.81509 R7 2.63466 0.00001 0.00000 0.00010 0.00010 2.63476 R8 4.10732 -0.00006 0.00000 -0.00278 -0.00278 4.10454 R9 2.12415 -0.00001 0.00000 -0.00011 -0.00011 2.12404 R10 2.12818 -0.00001 0.00000 0.00001 0.00001 2.12818 R11 2.87643 0.00000 0.00000 -0.00007 -0.00007 2.87636 R12 2.12405 0.00000 0.00000 0.00003 0.00003 2.12407 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.30610 0.00060 0.00000 0.00020 0.00020 2.30630 R15 2.66275 0.00034 0.00000 0.00030 0.00030 2.66305 R16 2.81249 0.00015 0.00000 -0.00001 -0.00001 2.81249 R17 2.30653 -0.00007 0.00000 -0.00001 -0.00001 2.30653 R18 2.66429 -0.00005 0.00000 -0.00009 -0.00009 2.66420 R19 2.81233 -0.00013 0.00000 -0.00017 -0.00017 2.81215 R20 2.07774 -0.00001 0.00000 -0.00001 -0.00001 2.07773 R21 2.63950 -0.00001 0.00000 0.00014 0.00014 2.63964 R22 2.07777 -0.00001 0.00000 -0.00003 -0.00003 2.07775 R23 2.06481 0.00000 0.00000 -0.00010 -0.00010 2.06471 R24 2.66467 0.00012 0.00000 -0.00023 -0.00023 2.66444 R25 2.06450 0.00000 0.00000 0.00017 0.00017 2.06467 A1 2.02141 0.00003 0.00000 -0.00014 -0.00014 2.02127 A2 2.10321 -0.00002 0.00000 0.00022 0.00022 2.10343 A3 1.70269 -0.00001 0.00000 0.00022 0.00022 1.70291 A4 2.08850 -0.00001 0.00000 0.00038 0.00038 2.08889 A5 1.74403 0.00001 0.00000 -0.00058 -0.00058 1.74345 A6 1.61848 0.00000 0.00000 -0.00079 -0.00079 1.61768 A7 2.02312 0.00000 0.00000 -0.00020 -0.00020 2.02292 A8 2.10270 0.00000 0.00000 0.00019 0.00019 2.10289 A9 1.70028 0.00004 0.00000 0.00012 0.00012 1.70041 A10 2.08984 -0.00003 0.00000 -0.00067 -0.00067 2.08917 A11 1.73979 0.00002 0.00000 0.00082 0.00082 1.74061 A12 1.61851 -0.00001 0.00000 0.00082 0.00082 1.61934 A13 1.92404 0.00002 0.00000 0.00022 0.00022 1.92426 A14 1.87349 -0.00001 0.00000 -0.00037 -0.00037 1.87312 A15 1.98095 -0.00001 0.00000 -0.00005 -0.00005 1.98090 A16 1.85477 0.00000 0.00000 0.00027 0.00027 1.85504 A17 1.92057 0.00000 0.00000 0.00013 0.00013 1.92070 A18 1.90507 0.00000 0.00000 -0.00020 -0.00020 1.90487 A19 1.98145 0.00001 0.00000 0.00009 0.00009 1.98154 A20 1.92421 0.00001 0.00000 -0.00018 -0.00018 1.92403 A21 1.87278 -0.00001 0.00000 0.00012 0.00013 1.87290 A22 1.92028 0.00000 0.00000 0.00015 0.00016 1.92044 A23 1.90504 0.00000 0.00000 -0.00021 -0.00021 1.90483 A24 1.85511 0.00000 0.00000 0.00001 0.00001 1.85512 A25 2.02627 0.00016 0.00000 0.00006 0.00006 2.02633 A26 2.35299 0.00005 0.00000 0.00023 0.00023 2.35322 A27 1.90391 -0.00021 0.00000 -0.00028 -0.00029 1.90362 A28 2.02576 0.00005 0.00000 0.00052 0.00052 2.02629 A29 2.35403 -0.00006 0.00000 -0.00060 -0.00060 2.35342 A30 1.90340 0.00001 0.00000 0.00008 0.00008 1.90348 A31 1.88324 0.00010 0.00000 -0.00001 -0.00001 1.88323 A32 2.10791 -0.00002 0.00000 -0.00006 -0.00006 2.10785 A33 2.06118 0.00002 0.00000 0.00007 0.00007 2.06126 A34 2.10131 0.00000 0.00000 -0.00001 -0.00001 2.10130 A35 2.06174 0.00001 0.00000 -0.00004 -0.00004 2.06169 A36 2.10767 0.00000 0.00000 0.00003 0.00003 2.10770 A37 2.10115 -0.00001 0.00000 -0.00001 -0.00001 2.10115 A38 1.73464 0.00008 0.00000 -0.00019 -0.00019 1.73445 A39 1.56943 -0.00004 0.00000 -0.00210 -0.00210 1.56733 A40 1.87654 -0.00005 0.00000 -0.00060 -0.00060 1.87594 A41 2.10089 -0.00004 0.00000 0.00092 0.00092 2.10181 A42 1.86696 0.00004 0.00000 0.00023 0.00023 1.86718 A43 2.19780 0.00001 0.00000 0.00045 0.00044 2.19824 A44 1.74052 -0.00004 0.00000 0.00049 0.00049 1.74100 A45 1.87372 0.00003 0.00000 0.00068 0.00068 1.87440 A46 1.56159 0.00000 0.00000 0.00097 0.00097 1.56256 A47 1.86722 0.00006 0.00000 -0.00007 -0.00007 1.86715 A48 2.10115 -0.00001 0.00000 -0.00055 -0.00055 2.10060 A49 2.20028 -0.00005 0.00000 -0.00050 -0.00050 2.19978 D1 2.95720 0.00001 0.00000 0.00112 0.00112 2.95832 D2 0.79359 0.00000 0.00000 0.00099 0.00099 0.79459 D3 -1.21955 0.00000 0.00000 0.00101 0.00101 -1.21854 D4 -0.57550 0.00000 0.00000 0.00241 0.00241 -0.57310 D5 -2.73910 -0.00001 0.00000 0.00228 0.00228 -2.73683 D6 1.53094 0.00000 0.00000 0.00229 0.00229 1.53323 D7 1.15126 0.00001 0.00000 0.00122 0.00122 1.15249 D8 -1.01234 0.00000 0.00000 0.00109 0.00109 -1.01124 D9 -3.02548 0.00000 0.00000 0.00111 0.00111 -3.02437 D10 0.02106 0.00002 0.00000 0.00061 0.00061 0.02167 D11 -2.95008 0.00000 0.00000 0.00058 0.00058 -2.94950 D12 -2.71088 0.00002 0.00000 -0.00066 -0.00066 -2.71154 D13 0.60116 0.00000 0.00000 -0.00068 -0.00068 0.60048 D14 1.77378 0.00001 0.00000 0.00042 0.00042 1.77420 D15 -1.19736 -0.00002 0.00000 0.00039 0.00039 -1.19697 D16 -1.18433 0.00001 0.00000 0.00178 0.00178 -1.18255 D17 0.92427 -0.00002 0.00000 0.00229 0.00229 0.92657 D18 -3.12595 -0.00005 0.00000 0.00179 0.00179 -3.12416 D19 0.87488 0.00004 0.00000 0.00155 0.00155 0.87643 D20 2.98348 0.00000 0.00000 0.00207 0.00207 2.98555 D21 -1.06675 -0.00002 0.00000 0.00156 0.00156 -1.06518 D22 2.98240 0.00003 0.00000 0.00167 0.00167 2.98407 D23 -1.19218 -0.00001 0.00000 0.00219 0.00218 -1.18999 D24 1.04078 -0.00003 0.00000 0.00168 0.00168 1.04246 D25 -0.79025 -0.00005 0.00000 0.00125 0.00125 -0.78900 D26 1.22279 -0.00004 0.00000 0.00149 0.00149 1.22428 D27 -2.95373 -0.00005 0.00000 0.00094 0.00094 -2.95279 D28 2.73574 0.00001 0.00000 0.00307 0.00307 2.73881 D29 -1.53440 0.00002 0.00000 0.00330 0.00330 -1.53110 D30 0.57226 0.00000 0.00000 0.00276 0.00276 0.57502 D31 1.01113 0.00001 0.00000 0.00178 0.00178 1.01291 D32 3.02418 0.00002 0.00000 0.00201 0.00201 3.02619 D33 -1.15235 0.00000 0.00000 0.00147 0.00147 -1.15088 D34 2.94544 0.00004 0.00000 0.00094 0.00094 2.94638 D35 -0.02674 0.00003 0.00000 0.00107 0.00107 -0.02567 D36 -0.59826 -0.00002 0.00000 -0.00106 -0.00106 -0.59932 D37 2.71274 -0.00003 0.00000 -0.00093 -0.00093 2.71181 D38 1.19559 0.00000 0.00000 0.00026 0.00026 1.19586 D39 -1.77659 -0.00001 0.00000 0.00039 0.00039 -1.77620 D40 1.19247 -0.00007 0.00000 0.00106 0.00106 1.19353 D41 3.13588 -0.00001 0.00000 0.00139 0.00140 3.13728 D42 -0.91544 -0.00005 0.00000 0.00139 0.00139 -0.91405 D43 -0.86687 -0.00009 0.00000 0.00105 0.00105 -0.86582 D44 1.07655 -0.00003 0.00000 0.00138 0.00138 1.07793 D45 -2.97478 -0.00007 0.00000 0.00138 0.00138 -2.97340 D46 -2.97511 -0.00006 0.00000 0.00142 0.00142 -2.97369 D47 -1.03169 0.00000 0.00000 0.00175 0.00175 -1.02994 D48 1.20017 -0.00005 0.00000 0.00175 0.00175 1.20192 D49 0.00172 0.00000 0.00000 -0.00330 -0.00330 -0.00158 D50 2.16745 0.00001 0.00000 -0.00335 -0.00335 2.16410 D51 -2.08644 0.00001 0.00000 -0.00337 -0.00337 -2.08981 D52 -2.16365 -0.00002 0.00000 -0.00365 -0.00365 -2.16730 D53 0.00209 -0.00001 0.00000 -0.00371 -0.00371 -0.00162 D54 2.03138 -0.00001 0.00000 -0.00373 -0.00373 2.02765 D55 2.09048 -0.00002 0.00000 -0.00394 -0.00394 2.08654 D56 -2.02697 -0.00001 0.00000 -0.00399 -0.00399 -2.03096 D57 0.00232 -0.00001 0.00000 -0.00401 -0.00401 -0.00170 D58 3.12637 0.00002 0.00000 -0.00271 -0.00271 3.12365 D59 -0.01037 -0.00011 0.00000 -0.00409 -0.00409 -0.01445 D60 1.20470 -0.00005 0.00000 0.00195 0.00195 1.20665 D61 -0.46152 -0.00004 0.00000 0.00434 0.00434 -0.45718 D62 -3.12930 -0.00005 0.00000 0.00128 0.00128 -3.12802 D63 -1.94305 0.00012 0.00000 0.00368 0.00368 -1.93936 D64 2.67392 0.00013 0.00000 0.00607 0.00608 2.67999 D65 0.00614 0.00011 0.00000 0.00302 0.00302 0.00916 D66 -3.13105 0.00012 0.00000 0.00581 0.00582 -3.12524 D67 0.01059 0.00006 0.00000 0.00360 0.00360 0.01420 D68 -1.19976 -0.00003 0.00000 -0.00361 -0.00361 -1.20337 D69 3.13490 -0.00007 0.00000 -0.00451 -0.00451 3.13039 D70 0.46082 -0.00006 0.00000 -0.00229 -0.00229 0.45853 D71 1.94176 0.00004 0.00000 -0.00080 -0.00080 1.94096 D72 -0.00676 0.00001 0.00000 -0.00171 -0.00171 -0.00847 D73 -2.68084 0.00002 0.00000 0.00051 0.00051 -2.68033 D74 -0.00161 0.00002 0.00000 0.00011 0.00011 -0.00150 D75 2.97123 0.00003 0.00000 -0.00001 -0.00001 2.97122 D76 -2.97342 -0.00001 0.00000 0.00009 0.00009 -2.97333 D77 -0.00058 0.00001 0.00000 -0.00003 -0.00003 -0.00062 D78 -0.00520 0.00002 0.00000 -0.00194 -0.00194 -0.00714 D79 1.84991 0.00002 0.00000 -0.00114 -0.00114 1.84876 D80 -1.79341 0.00002 0.00000 -0.00354 -0.00354 -1.79694 D81 -1.85474 -0.00006 0.00000 -0.00157 -0.00157 -1.85631 D82 0.00037 -0.00007 0.00000 -0.00077 -0.00077 -0.00041 D83 2.64024 -0.00007 0.00000 -0.00317 -0.00317 2.63707 D84 1.79451 -0.00007 0.00000 -0.00500 -0.00501 1.78951 D85 -2.63357 -0.00008 0.00000 -0.00421 -0.00421 -2.63778 D86 0.00631 -0.00007 0.00000 -0.00660 -0.00660 -0.00030 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008284 0.001800 NO RMS Displacement 0.001686 0.001200 NO Predicted change in Energy=-2.511438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.494756 -1.317090 0.145446 2 6 0 -1.429689 1.392540 0.091503 3 1 0 -1.234144 2.471357 -0.021626 4 1 0 -1.354300 -2.408338 0.078699 5 6 0 -1.151380 0.818328 1.437597 6 1 0 -0.161886 1.188365 1.821437 7 1 0 -1.933357 1.219795 2.141606 8 6 0 -1.186754 -0.703072 1.467521 9 1 0 -0.214420 -1.103081 1.864963 10 1 0 -1.984683 -1.039757 2.187385 11 6 0 1.321658 -1.181612 0.002709 12 8 0 1.722053 -2.266197 0.393655 13 6 0 1.385262 1.096445 -0.033526 14 8 0 1.845044 2.168847 0.324700 15 8 0 1.960645 -0.050925 0.549662 16 6 0 -2.344660 -0.656971 -0.741356 17 1 0 -2.902762 -1.215331 -1.506620 18 6 0 -2.310291 0.739155 -0.769649 19 1 0 -2.840595 1.292686 -1.557857 20 6 0 0.278125 -0.732766 -0.958864 21 1 0 -0.027948 -1.379190 -1.784836 22 6 0 0.317780 0.676457 -0.981481 23 1 0 0.048402 1.313584 -1.827189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710948 0.000000 3 H 3.801074 1.102217 0.000000 4 H 1.102273 3.801647 4.882205 0.000000 5 C 2.519439 1.489680 2.206510 3.507015 0.000000 6 H 3.295875 2.154458 2.488511 4.170762 1.123993 7 H 3.257731 2.118124 2.595165 4.213578 1.126185 8 C 1.489887 2.518736 3.506679 2.205636 1.522105 9 H 2.154483 3.293959 4.168412 2.488727 2.179988 10 H 2.118126 3.258345 4.215562 2.591708 2.170036 11 C 2.823281 3.768826 4.458352 2.944721 3.489209 12 O 3.363075 4.838505 5.599641 3.095699 4.342894 13 C 3.761873 2.833241 2.958346 4.449865 2.945523 14 O 4.830958 3.373561 3.113335 5.589897 3.470015 15 O 3.702210 3.713202 4.110347 4.094883 3.350930 16 C 1.394458 2.394017 3.396717 2.172693 2.889335 17 H 2.173053 3.394839 4.310587 2.516792 3.983908 18 C 2.393876 1.394257 2.172131 3.397106 2.494249 19 H 3.394621 2.172789 2.515940 4.311029 3.471485 20 C 2.168881 2.921784 3.664939 2.559080 3.192555 21 H 2.425154 3.628776 4.403468 2.508210 4.058973 22 C 2.920528 2.172031 2.559581 3.665488 2.833814 23 H 3.632227 2.423297 2.499084 4.410520 3.513344 6 7 8 9 10 6 H 0.000000 7 H 1.800446 0.000000 8 C 2.180171 2.170074 0.000000 9 H 2.292461 2.902935 1.124012 0.000000 10 H 2.901902 2.260598 1.126168 1.800500 0.000000 11 C 3.335485 4.575670 2.943943 2.415303 3.965454 12 O 4.185903 5.345044 3.472421 2.695833 4.296687 13 C 2.417231 3.969842 3.479464 3.316799 4.566436 14 O 2.688743 4.298624 4.329637 4.161648 5.332125 15 O 2.767380 4.394573 3.342736 2.750992 4.384695 16 C 3.838968 3.464518 2.494395 3.395562 2.975505 17 H 4.936205 4.492120 3.471686 4.313625 3.810429 18 C 3.395756 2.974643 2.889166 3.837667 3.466208 19 H 4.313466 3.809780 3.983861 4.934794 4.494409 20 C 3.407995 4.279727 2.834448 2.890283 3.887600 21 H 4.428937 5.079592 3.518208 3.664975 4.441010 22 C 2.889374 3.887996 3.188155 3.398859 4.276499 23 H 3.656826 4.437060 4.055567 4.420558 5.078234 11 12 13 14 15 11 C 0.000000 12 O 1.220442 0.000000 13 C 2.279233 3.406358 0.000000 14 O 3.406346 4.437285 1.220562 0.000000 15 O 1.409225 2.233538 1.409834 2.234135 0.000000 16 C 3.777667 4.518409 4.181843 5.164818 4.535380 17 H 4.486083 5.109235 5.089349 6.111306 5.407113 18 C 4.180542 5.161900 3.785055 4.528623 4.539350 19 H 5.087422 6.106701 4.496661 5.125124 5.412839 20 C 1.488303 2.503127 2.329810 3.538662 2.360388 21 H 2.248508 2.931741 3.345597 4.532859 3.341956 22 C 2.329983 3.538671 1.488128 2.503172 2.360612 23 H 3.346000 4.533000 2.247571 2.930875 3.341853 16 17 18 19 20 16 C 0.000000 17 H 1.099488 0.000000 18 C 1.396835 2.171213 0.000000 19 H 2.171125 2.509311 1.099496 0.000000 20 C 2.632880 3.263580 2.983664 3.766651 0.000000 21 H 2.641517 2.892890 3.275222 3.886055 1.092600 22 C 2.987354 3.771807 2.637340 3.269141 1.409962 23 H 3.284641 3.899685 2.647978 2.901599 2.234795 21 22 23 21 H 0.000000 22 C 2.233964 0.000000 23 H 2.694190 1.092574 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 -1.363764 -1.356625 0.140544 2 6 0 -1.377105 1.354261 0.127944 3 1 0 -1.221234 2.439775 0.017291 4 1 0 -1.199905 -2.442313 0.043401 5 6 0 -0.970034 0.768290 1.435643 6 1 0 0.038062 1.160647 1.740861 7 1 0 -1.700030 1.136800 2.209981 8 6 0 -0.961419 -0.753776 1.442256 9 1 0 0.051648 -1.131758 1.749221 10 1 0 -1.685917 -1.123728 2.221033 11 6 0 1.425643 -1.138798 -0.237176 12 8 0 1.887083 -2.217212 0.099833 13 6 0 1.424067 1.140434 -0.239438 14 8 0 1.883315 2.220070 0.097084 15 8 0 2.077823 0.001400 0.273240 16 6 0 -2.303496 -0.707909 -0.659822 17 1 0 -2.909185 -1.270528 -1.384718 18 6 0 -2.309571 0.688896 -0.666882 19 1 0 -2.919709 1.238726 -1.397846 20 6 0 0.292443 -0.705656 -1.099320 21 1 0 -0.064983 -1.348207 -1.907497 22 6 0 0.291758 0.704305 -1.100946 23 1 0 -0.065645 1.345982 -1.909793 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201302 0.8809927 0.6755410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5733921888 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000373 0.000108 -0.000282 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) = -0.504172721658E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132172 0.000025075 0.000065248 2 6 0.000154223 -0.000003958 -0.000063964 3 1 -0.000084800 0.000021828 0.000088957 4 1 -0.000015808 0.000003607 -0.000071707 5 6 -0.000039993 -0.000009319 -0.000029575 6 1 0.000010075 -0.000021167 -0.000007941 7 1 0.000008711 0.000023687 -0.000006507 8 6 -0.000003972 -0.000000679 -0.000006908 9 1 -0.000000932 0.000014610 0.000011716 10 1 0.000008248 -0.000017979 -0.000000815 11 6 0.000055549 -0.000093992 -0.000310300 12 8 0.000040041 -0.000287091 0.000115859 13 6 0.000017421 0.000128958 0.000113739 14 8 0.000015479 -0.000084660 -0.000022087 15 8 -0.000061420 0.000337928 0.000069733 16 6 0.000084050 0.000035720 0.000002510 17 1 -0.000019183 0.000001306 0.000020080 18 6 0.000009235 -0.000000296 -0.000040060 19 1 -0.000019818 -0.000004594 0.000013441 20 6 0.000089236 -0.000056946 0.000046267 21 1 -0.000036906 -0.000046537 0.000052330 22 6 -0.000014194 0.000098252 -0.000026622 23 1 -0.000063070 -0.000063752 -0.000013394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337928 RMS 0.000084437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305382 RMS 0.000045151 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 19 20 26 28 29 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06842 0.00183 0.00509 0.00815 0.00881 Eigenvalues --- 0.01154 0.01534 0.01667 0.01818 0.02245 Eigenvalues --- 0.02667 0.02968 0.03101 0.03234 0.03379 Eigenvalues --- 0.03835 0.04037 0.04167 0.04290 0.04614 Eigenvalues --- 0.04768 0.05072 0.05479 0.06713 0.07342 Eigenvalues --- 0.07439 0.07707 0.08759 0.09293 0.09670 Eigenvalues --- 0.10676 0.10992 0.11442 0.12620 0.13373 Eigenvalues --- 0.14079 0.14665 0.15976 0.18163 0.29381 Eigenvalues --- 0.29431 0.30329 0.32128 0.32155 0.32463 Eigenvalues --- 0.32709 0.33496 0.33740 0.36356 0.37277 Eigenvalues --- 0.38406 0.38925 0.39196 0.41151 0.41317 Eigenvalues --- 0.42885 0.47464 0.52413 0.67252 0.76108 Eigenvalues --- 0.93762 1.17314 1.28119 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D83 D13 1 0.49248 0.47674 0.18370 0.16661 -0.15843 D73 D84 D12 D36 A46 1 -0.15835 -0.15624 -0.15314 0.15266 -0.15140 RFO step: Lambda0=2.211331111D-08 Lambda=-1.92483461D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162746 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08299 0.00000 0.00000 -0.00003 -0.00003 2.08296 R2 2.81548 0.00000 0.00000 -0.00009 -0.00009 2.81539 R3 2.63514 -0.00004 0.00000 -0.00008 -0.00008 2.63507 R4 4.09859 0.00005 0.00000 0.00166 0.00166 4.10025 R5 2.08289 0.00000 0.00000 0.00005 0.00005 2.08294 R6 2.81509 -0.00003 0.00000 0.00003 0.00003 2.81512 R7 2.63476 0.00000 0.00000 0.00010 0.00010 2.63486 R8 4.10454 -0.00003 0.00000 -0.00181 -0.00181 4.10273 R9 2.12404 0.00000 0.00000 0.00001 0.00001 2.12405 R10 2.12818 0.00000 0.00000 -0.00001 -0.00001 2.12817 R11 2.87636 0.00001 0.00000 0.00002 0.00002 2.87639 R12 2.12407 0.00000 0.00000 -0.00002 -0.00002 2.12406 R13 2.12815 0.00000 0.00000 0.00001 0.00001 2.12816 R14 2.30630 0.00031 0.00000 0.00002 0.00002 2.30632 R15 2.66305 0.00028 0.00000 0.00031 0.00031 2.66336 R16 2.81249 0.00003 0.00000 -0.00028 -0.00028 2.81220 R17 2.30653 -0.00008 0.00000 -0.00002 -0.00002 2.30651 R18 2.66420 -0.00007 0.00000 -0.00010 -0.00010 2.66410 R19 2.81215 0.00004 0.00000 0.00029 0.00029 2.81244 R20 2.07773 0.00000 0.00000 0.00001 0.00001 2.07774 R21 2.63964 -0.00003 0.00000 -0.00004 -0.00004 2.63959 R22 2.07775 0.00000 0.00000 -0.00001 -0.00001 2.07774 R23 2.06471 0.00000 0.00000 -0.00002 -0.00002 2.06470 R24 2.66444 0.00014 0.00000 -0.00001 -0.00001 2.66444 R25 2.06467 -0.00001 0.00000 0.00000 0.00000 2.06467 A1 2.02127 0.00003 0.00000 0.00042 0.00042 2.02169 A2 2.10343 -0.00001 0.00000 -0.00015 -0.00016 2.10328 A3 1.70291 -0.00002 0.00000 -0.00032 -0.00032 1.70259 A4 2.08889 -0.00001 0.00000 0.00003 0.00003 2.08891 A5 1.74345 0.00000 0.00000 -0.00048 -0.00048 1.74297 A6 1.61768 0.00001 0.00000 0.00003 0.00003 1.61772 A7 2.02292 0.00000 0.00000 -0.00029 -0.00029 2.02263 A8 2.10289 0.00000 0.00000 -0.00008 -0.00008 2.10281 A9 1.70041 0.00003 0.00000 0.00057 0.00057 1.70098 A10 2.08917 -0.00001 0.00000 -0.00004 -0.00004 2.08913 A11 1.74061 0.00001 0.00000 0.00073 0.00073 1.74134 A12 1.61934 0.00000 0.00000 -0.00023 -0.00024 1.61910 A13 1.92426 0.00000 0.00000 0.00000 0.00000 1.92426 A14 1.87312 -0.00002 0.00000 -0.00004 -0.00004 1.87308 A15 1.98090 0.00001 0.00000 0.00013 0.00013 1.98103 A16 1.85504 0.00000 0.00000 -0.00002 -0.00002 1.85502 A17 1.92070 0.00000 0.00000 -0.00015 -0.00015 1.92056 A18 1.90487 0.00000 0.00000 0.00007 0.00007 1.90493 A19 1.98154 0.00000 0.00000 -0.00014 -0.00014 1.98140 A20 1.92403 0.00001 0.00000 0.00013 0.00013 1.92415 A21 1.87290 -0.00001 0.00000 -0.00003 -0.00003 1.87288 A22 1.92044 0.00000 0.00000 0.00000 0.00000 1.92043 A23 1.90483 0.00001 0.00000 0.00006 0.00006 1.90489 A24 1.85512 -0.00001 0.00000 0.00000 0.00000 1.85511 A25 2.02633 0.00010 0.00000 0.00006 0.00006 2.02639 A26 2.35322 0.00002 0.00000 0.00000 0.00000 2.35322 A27 1.90362 -0.00012 0.00000 -0.00005 -0.00005 1.90357 A28 2.02629 -0.00003 0.00000 0.00005 0.00005 2.02633 A29 2.35342 0.00006 0.00000 -0.00006 -0.00006 2.35336 A30 1.90348 -0.00003 0.00000 0.00000 0.00000 1.90348 A31 1.88323 0.00009 0.00000 -0.00003 -0.00003 1.88320 A32 2.10785 -0.00001 0.00000 -0.00001 -0.00001 2.10784 A33 2.06126 0.00002 0.00000 0.00010 0.00010 2.06136 A34 2.10130 -0.00001 0.00000 -0.00006 -0.00006 2.10124 A35 2.06169 0.00000 0.00000 -0.00010 -0.00010 2.06159 A36 2.10770 0.00001 0.00000 0.00004 0.00004 2.10774 A37 2.10115 0.00000 0.00000 0.00004 0.00004 2.10119 A38 1.73445 0.00005 0.00000 0.00090 0.00090 1.73535 A39 1.56733 0.00000 0.00000 -0.00156 -0.00156 1.56577 A40 1.87594 -0.00006 0.00000 -0.00017 -0.00017 1.87577 A41 2.10181 -0.00003 0.00000 0.00011 0.00011 2.10192 A42 1.86718 0.00003 0.00000 0.00019 0.00019 1.86737 A43 2.19824 0.00001 0.00000 0.00023 0.00023 2.19847 A44 1.74100 -0.00003 0.00000 -0.00101 -0.00101 1.74000 A45 1.87440 0.00003 0.00000 0.00019 0.00019 1.87459 A46 1.56256 -0.00002 0.00000 0.00147 0.00148 1.56404 A47 1.86715 0.00002 0.00000 -0.00014 -0.00014 1.86701 A48 2.10060 0.00002 0.00000 -0.00004 -0.00004 2.10056 A49 2.19978 -0.00003 0.00000 -0.00026 -0.00026 2.19952 D1 2.95832 0.00000 0.00000 -0.00132 -0.00132 2.95699 D2 0.79459 0.00000 0.00000 -0.00131 -0.00131 0.79327 D3 -1.21854 0.00000 0.00000 -0.00136 -0.00136 -1.21990 D4 -0.57310 0.00001 0.00000 -0.00057 -0.00057 -0.57367 D5 -2.73683 0.00001 0.00000 -0.00056 -0.00056 -2.73739 D6 1.53323 0.00001 0.00000 -0.00061 -0.00061 1.53262 D7 1.15249 0.00002 0.00000 -0.00082 -0.00082 1.15167 D8 -1.01124 0.00002 0.00000 -0.00081 -0.00081 -1.01205 D9 -3.02437 0.00002 0.00000 -0.00086 -0.00086 -3.02523 D10 0.02167 0.00003 0.00000 0.00092 0.00092 0.02259 D11 -2.94950 0.00000 0.00000 0.00067 0.00067 -2.94883 D12 -2.71154 0.00001 0.00000 0.00001 0.00001 -2.71154 D13 0.60048 -0.00001 0.00000 -0.00025 -0.00025 0.60023 D14 1.77420 0.00000 0.00000 0.00054 0.00054 1.77474 D15 -1.19697 -0.00002 0.00000 0.00029 0.00029 -1.19668 D16 -1.18255 -0.00001 0.00000 -0.00203 -0.00203 -1.18459 D17 0.92657 -0.00004 0.00000 -0.00213 -0.00213 0.92444 D18 -3.12416 -0.00005 0.00000 -0.00255 -0.00255 -3.12671 D19 0.87643 0.00002 0.00000 -0.00180 -0.00180 0.87463 D20 2.98555 -0.00001 0.00000 -0.00190 -0.00190 2.98365 D21 -1.06518 -0.00002 0.00000 -0.00231 -0.00231 -1.06749 D22 2.98407 0.00001 0.00000 -0.00184 -0.00184 2.98224 D23 -1.18999 -0.00002 0.00000 -0.00194 -0.00194 -1.19193 D24 1.04246 -0.00003 0.00000 -0.00235 -0.00235 1.04011 D25 -0.78900 -0.00004 0.00000 -0.00175 -0.00175 -0.79075 D26 1.22428 -0.00004 0.00000 -0.00179 -0.00179 1.22249 D27 -2.95279 -0.00005 0.00000 -0.00165 -0.00165 -2.95444 D28 2.73881 0.00000 0.00000 -0.00063 -0.00063 2.73818 D29 -1.53110 0.00000 0.00000 -0.00067 -0.00067 -1.53176 D30 0.57502 -0.00001 0.00000 -0.00053 -0.00053 0.57449 D31 1.01291 0.00000 0.00000 -0.00078 -0.00078 1.01213 D32 3.02619 -0.00001 0.00000 -0.00082 -0.00082 3.02537 D33 -1.15088 -0.00001 0.00000 -0.00068 -0.00068 -1.15156 D34 2.94638 0.00004 0.00000 0.00092 0.00092 2.94730 D35 -0.02567 0.00002 0.00000 0.00108 0.00108 -0.02459 D36 -0.59932 0.00000 0.00000 -0.00030 -0.00030 -0.59962 D37 2.71181 -0.00002 0.00000 -0.00014 -0.00014 2.71168 D38 1.19586 0.00000 0.00000 0.00041 0.00041 1.19627 D39 -1.77620 -0.00001 0.00000 0.00057 0.00057 -1.77563 D40 1.19353 -0.00003 0.00000 -0.00188 -0.00188 1.19165 D41 3.13728 -0.00001 0.00000 -0.00238 -0.00238 3.13490 D42 -0.91405 -0.00004 0.00000 -0.00204 -0.00204 -0.91608 D43 -0.86582 -0.00004 0.00000 -0.00191 -0.00191 -0.86773 D44 1.07793 -0.00002 0.00000 -0.00241 -0.00241 1.07552 D45 -2.97340 -0.00005 0.00000 -0.00206 -0.00206 -2.97546 D46 -2.97369 -0.00003 0.00000 -0.00192 -0.00192 -2.97561 D47 -1.02994 -0.00001 0.00000 -0.00242 -0.00243 -1.03237 D48 1.20192 -0.00004 0.00000 -0.00208 -0.00208 1.19984 D49 -0.00158 0.00000 0.00000 0.00089 0.00089 -0.00069 D50 2.16410 0.00002 0.00000 0.00094 0.00094 2.16505 D51 -2.08981 0.00001 0.00000 0.00097 0.00097 -2.08884 D52 -2.16730 -0.00001 0.00000 0.00090 0.00090 -2.16640 D53 -0.00162 0.00000 0.00000 0.00096 0.00096 -0.00065 D54 2.02765 0.00000 0.00000 0.00099 0.00099 2.02864 D55 2.08654 -0.00001 0.00000 0.00097 0.00097 2.08751 D56 -2.03096 0.00000 0.00000 0.00103 0.00103 -2.02994 D57 -0.00170 0.00000 0.00000 0.00106 0.00106 -0.00064 D58 3.12365 0.00003 0.00000 -0.00070 -0.00070 3.12295 D59 -0.01445 -0.00004 0.00000 -0.00138 -0.00138 -0.01583 D60 1.20665 0.00000 0.00000 -0.00062 -0.00062 1.20602 D61 -0.45718 -0.00002 0.00000 0.00065 0.00065 -0.45653 D62 -3.12802 -0.00004 0.00000 -0.00040 -0.00040 -3.12841 D63 -1.93936 0.00008 0.00000 0.00024 0.00024 -1.93912 D64 2.67999 0.00007 0.00000 0.00152 0.00152 2.68151 D65 0.00916 0.00005 0.00000 0.00047 0.00047 0.00963 D66 -3.12524 0.00004 0.00000 0.00252 0.00252 -3.12271 D67 0.01420 0.00002 0.00000 0.00175 0.00175 0.01595 D68 -1.20337 0.00001 0.00000 -0.00268 -0.00268 -1.20605 D69 3.13039 -0.00001 0.00000 -0.00244 -0.00244 3.12795 D70 0.45853 -0.00002 0.00000 -0.00155 -0.00155 0.45698 D71 1.94096 0.00004 0.00000 -0.00169 -0.00170 1.93926 D72 -0.00847 0.00001 0.00000 -0.00146 -0.00146 -0.00993 D73 -2.68033 0.00000 0.00000 -0.00057 -0.00057 -2.68090 D74 -0.00150 0.00001 0.00000 0.00074 0.00074 -0.00076 D75 2.97122 0.00003 0.00000 0.00058 0.00058 2.97179 D76 -2.97333 -0.00001 0.00000 0.00048 0.00048 -2.97285 D77 -0.00062 0.00000 0.00000 0.00032 0.00032 -0.00030 D78 -0.00714 0.00002 0.00000 0.00272 0.00272 -0.00442 D79 1.84876 0.00001 0.00000 0.00160 0.00160 1.85037 D80 -1.79694 0.00004 0.00000 0.00073 0.00073 -1.79621 D81 -1.85631 -0.00002 0.00000 0.00170 0.00170 -1.85461 D82 -0.00041 -0.00004 0.00000 0.00058 0.00058 0.00018 D83 2.63707 -0.00001 0.00000 -0.00029 -0.00029 2.63678 D84 1.78951 -0.00003 0.00000 0.00062 0.00062 1.79013 D85 -2.63778 -0.00004 0.00000 -0.00050 -0.00050 -2.63827 D86 -0.00030 -0.00001 0.00000 -0.00137 -0.00137 -0.00167 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007931 0.001800 NO RMS Displacement 0.001627 0.001200 NO Predicted change in Energy=-9.514038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495845 -1.317526 0.145059 2 6 0 -1.428474 1.392050 0.092017 3 1 0 -1.232987 2.471016 -0.020054 4 1 0 -1.355659 -2.408723 0.077218 5 6 0 -1.150492 0.817012 1.437847 6 1 0 -0.160339 1.185543 1.821457 7 1 0 -1.931647 1.219404 2.142234 8 6 0 -1.187812 -0.704360 1.467465 9 1 0 -0.216241 -1.105668 1.865439 10 1 0 -1.986628 -1.040229 2.186737 11 6 0 1.322227 -1.180092 0.004010 12 8 0 1.723086 -2.264025 0.396320 13 6 0 1.384740 1.098018 -0.034947 14 8 0 1.845204 2.171040 0.320503 15 8 0 1.959863 -0.048240 0.550552 16 6 0 -2.344902 -0.656389 -0.741732 17 1 0 -2.903175 -1.213999 -1.507424 18 6 0 -2.309756 0.739709 -0.769310 19 1 0 -2.839827 1.293978 -1.557152 20 6 0 0.278713 -0.732947 -0.958144 21 1 0 -0.027458 -1.380672 -1.783048 22 6 0 0.317150 0.676282 -0.982241 23 1 0 0.047604 1.312044 -1.828925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710933 0.000000 3 H 3.801238 1.102244 0.000000 4 H 1.102255 3.801499 4.882250 0.000000 5 C 2.519290 1.489698 2.206356 3.506961 0.000000 6 H 3.295337 2.154478 2.488810 4.170121 1.124000 7 H 3.258013 2.118108 2.594253 4.214185 1.126181 8 C 1.489838 2.518871 3.506817 2.205859 1.522118 9 H 2.154525 3.294409 4.169116 2.488767 2.179991 10 H 2.118068 3.258124 4.215062 2.592483 2.170093 11 C 2.824945 3.766963 4.456488 2.947196 3.486926 12 O 3.364597 4.836508 5.597530 3.098618 4.339933 13 C 3.763645 2.831385 2.955983 4.451921 2.945418 14 O 4.833579 3.372832 3.111466 5.592758 3.472182 15 O 3.703706 3.710191 4.106888 4.097391 3.348174 16 C 1.394416 2.393968 3.396739 2.172545 2.889306 17 H 2.173015 3.394767 4.310584 2.516596 3.983908 18 C 2.393896 1.394307 2.172151 3.396989 2.494275 19 H 3.394667 2.172854 2.515954 4.310906 3.471508 20 C 2.169757 2.921119 3.664782 2.559565 3.191516 21 H 2.424406 3.628595 4.404197 2.506312 4.057732 22 C 2.921134 2.171072 2.559257 3.665787 2.833832 23 H 3.632284 2.423886 2.501029 4.409834 3.514583 6 7 8 9 10 6 H 0.000000 7 H 1.800438 0.000000 8 C 2.180079 2.170131 0.000000 9 H 2.292315 2.902619 1.124003 0.000000 10 H 2.902210 2.260740 1.126173 1.800495 0.000000 11 C 3.331268 4.573541 2.944201 2.416059 3.966406 12 O 4.180649 5.342243 3.471777 2.694641 4.297120 13 C 2.416851 3.969039 3.481930 3.321271 4.568819 14 O 2.691890 4.299874 4.333893 4.168117 5.336479 15 O 2.762731 4.391381 3.343514 2.753637 4.385879 16 C 3.838615 3.465059 2.494336 3.395643 2.975168 17 H 4.935828 4.492807 3.471623 4.313647 3.810128 18 C 3.395709 2.974922 2.889162 3.837985 3.465661 19 H 4.313515 3.809962 3.983819 4.935143 4.493682 20 C 3.405812 4.278984 2.834624 2.890765 3.887990 21 H 4.426689 5.078797 3.517053 3.663704 4.439983 22 C 2.889303 3.887726 3.189380 3.401343 4.277409 23 H 3.658488 4.438031 4.056887 4.423039 5.079058 11 12 13 14 15 11 C 0.000000 12 O 1.220453 0.000000 13 C 2.279301 3.406436 0.000000 14 O 3.406429 4.437393 1.220552 0.000000 15 O 1.409389 2.233731 1.409782 2.234115 0.000000 16 C 3.778654 4.519755 4.181832 5.165238 4.535510 17 H 4.487716 5.111661 5.089187 6.111211 5.407717 18 C 4.180306 5.161872 3.783778 4.527703 4.537902 19 H 5.087331 6.107013 4.494715 5.122923 5.411191 20 C 1.488153 2.502996 2.329811 3.538640 2.360351 21 H 2.248434 2.931614 3.345753 4.532819 3.342231 22 C 2.330020 3.538713 1.488279 2.503277 2.360698 23 H 3.345901 4.532905 2.247686 2.930747 3.342008 16 17 18 19 20 16 C 0.000000 17 H 1.099491 0.000000 18 C 1.396813 2.171159 0.000000 19 H 2.171127 2.509270 1.099493 0.000000 20 C 2.633638 3.264587 2.984048 3.767296 0.000000 21 H 2.641870 2.893700 3.276060 3.887699 1.092591 22 C 2.986700 3.770871 2.636285 3.267808 1.409958 23 H 3.283414 3.897609 2.647168 2.900249 2.234650 21 22 23 21 H 0.000000 22 C 2.234078 0.000000 23 H 2.694153 1.092576 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 -1.367311 -1.355468 0.137646 2 6 0 -1.373470 1.355449 0.130820 3 1 0 -1.215637 2.441020 0.023271 4 1 0 -1.205735 -2.441199 0.037417 5 6 0 -0.967858 0.765482 1.437197 6 1 0 0.041586 1.153995 1.742903 7 1 0 -1.696427 1.134777 2.212498 8 6 0 -0.963908 -0.756626 1.440823 9 1 0 0.047783 -1.138306 1.747717 10 1 0 -1.690069 -1.125947 2.218357 11 6 0 1.424250 -1.139911 -0.237900 12 8 0 1.884313 -2.219130 0.098455 13 6 0 1.425397 1.139389 -0.238517 14 8 0 1.886963 2.218263 0.097245 15 8 0 2.077005 -0.000693 0.274419 16 6 0 -2.305015 -0.702550 -0.661608 17 1 0 -2.911876 -1.261985 -1.387993 18 6 0 -2.307778 0.694255 -0.665409 19 1 0 -2.916644 1.247271 -1.395025 20 6 0 0.291892 -0.704838 -1.099920 21 1 0 -0.066589 -1.346561 -1.908274 22 6 0 0.292370 0.705121 -1.100280 23 1 0 -0.064052 1.347591 -1.908932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200653 0.8809962 0.6755471 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5723799690 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000719 0.000026 0.000721 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504186373411E-01 A.U. after 11 cycles NFock= 10 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 -0.000088225 0.000035134 0.000037840 2 6 0.000103148 0.000036328 -0.000062119 3 1 -0.000062275 0.000009855 0.000064301 4 1 -0.000019123 -0.000000794 -0.000036344 5 6 -0.000021294 -0.000018430 -0.000004689 6 1 0.000008387 -0.000014922 -0.000008734 7 1 0.000006490 0.000014812 -0.000005388 8 6 -0.000014868 0.000007914 -0.000013126 9 1 0.000005633 0.000010035 0.000000884 10 1 0.000009629 -0.000014744 0.000001451 11 6 0.000022390 -0.000045776 -0.000157998 12 8 0.000065303 -0.000234287 0.000099752 13 6 0.000024699 0.000087869 0.000033607 14 8 -0.000022967 -0.000068467 0.000013955 15 8 -0.000053677 0.000236619 -0.000010797 16 6 0.000053038 0.000015823 -0.000006951 17 1 -0.000016551 -0.000001237 0.000018920 18 6 0.000011076 -0.000006970 -0.000037588 19 1 -0.000019498 -0.000002110 0.000014416 20 6 -0.000008719 -0.000078262 -0.000013056 21 1 -0.000001990 -0.000029945 0.000027258 22 6 0.000101714 0.000103375 0.000044710 23 1 -0.000082321 -0.000041821 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236619 RMS 0.000060727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261593 RMS 0.000036090 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 19 20 26 28 29 31 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06827 0.00186 0.00411 0.00819 0.00861 Eigenvalues --- 0.01147 0.01534 0.01694 0.01820 0.02243 Eigenvalues --- 0.02670 0.02967 0.03100 0.03232 0.03384 Eigenvalues --- 0.03830 0.04021 0.04161 0.04295 0.04595 Eigenvalues --- 0.04771 0.04950 0.05477 0.06483 0.07218 Eigenvalues --- 0.07364 0.07707 0.08766 0.09301 0.09614 Eigenvalues --- 0.10630 0.10992 0.11438 0.12627 0.13376 Eigenvalues --- 0.14129 0.14717 0.15988 0.18167 0.29380 Eigenvalues --- 0.29562 0.30356 0.32128 0.32155 0.32471 Eigenvalues --- 0.32713 0.33497 0.33766 0.36360 0.37277 Eigenvalues --- 0.38388 0.38943 0.39199 0.41151 0.41321 Eigenvalues --- 0.42808 0.47423 0.52454 0.67249 0.76100 Eigenvalues --- 0.93763 1.17191 1.27433 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D83 D13 1 -0.48588 -0.48503 -0.18418 -0.16198 0.16062 D73 D84 D12 D61 D36 1 0.15840 0.15689 0.15435 -0.15195 -0.15072 RFO step: Lambda0=2.775507442D-08 Lambda=-1.69668074D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00258271 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R2 2.81539 0.00000 0.00000 -0.00010 -0.00010 2.81528 R3 2.63507 -0.00002 0.00000 0.00004 0.00004 2.63511 R4 4.10025 0.00004 0.00000 0.00069 0.00069 4.10094 R5 2.08294 -0.00001 0.00000 0.00000 0.00000 2.08294 R6 2.81512 -0.00001 0.00000 0.00011 0.00011 2.81523 R7 2.63486 0.00002 0.00000 0.00023 0.00023 2.63509 R8 4.10273 -0.00002 0.00000 -0.00166 -0.00166 4.10107 R9 2.12405 0.00000 0.00000 -0.00001 -0.00001 2.12405 R10 2.12817 0.00000 0.00000 -0.00002 -0.00002 2.12816 R11 2.87639 0.00000 0.00000 -0.00006 -0.00005 2.87633 R12 2.12406 0.00000 0.00000 0.00001 0.00001 2.12406 R13 2.12816 0.00000 0.00000 0.00000 0.00000 2.12816 R14 2.30632 0.00026 0.00000 0.00007 0.00007 2.30639 R15 2.66336 0.00018 0.00000 0.00022 0.00022 2.66358 R16 2.81220 0.00007 0.00000 0.00010 0.00010 2.81230 R17 2.30651 -0.00006 0.00000 -0.00004 -0.00004 2.30646 R18 2.66410 -0.00007 0.00000 -0.00032 -0.00032 2.66378 R19 2.81244 -0.00002 0.00000 -0.00010 -0.00010 2.81235 R20 2.07774 0.00000 0.00000 0.00000 0.00000 2.07773 R21 2.63959 -0.00001 0.00000 -0.00015 -0.00015 2.63945 R22 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R23 2.06470 0.00000 0.00000 -0.00002 -0.00002 2.06468 R24 2.66444 0.00014 0.00000 0.00022 0.00022 2.66465 R25 2.06467 0.00000 0.00000 0.00002 0.00002 2.06469 A1 2.02169 0.00002 0.00000 0.00025 0.00025 2.02194 A2 2.10328 -0.00001 0.00000 -0.00022 -0.00023 2.10305 A3 1.70259 -0.00002 0.00000 -0.00007 -0.00006 1.70252 A4 2.08891 -0.00001 0.00000 -0.00004 -0.00004 2.08887 A5 1.74297 -0.00001 0.00000 -0.00077 -0.00077 1.74220 A6 1.61772 0.00002 0.00000 0.00085 0.00085 1.61856 A7 2.02263 0.00000 0.00000 -0.00034 -0.00034 2.02229 A8 2.10281 0.00000 0.00000 0.00005 0.00005 2.10286 A9 1.70098 0.00002 0.00000 0.00070 0.00071 1.70168 A10 2.08913 -0.00001 0.00000 -0.00011 -0.00011 2.08902 A11 1.74134 -0.00001 0.00000 0.00074 0.00074 1.74208 A12 1.61910 0.00001 0.00000 -0.00039 -0.00040 1.61871 A13 1.92426 0.00000 0.00000 -0.00004 -0.00004 1.92422 A14 1.87308 -0.00001 0.00000 -0.00009 -0.00009 1.87300 A15 1.98103 0.00000 0.00000 0.00011 0.00011 1.98114 A16 1.85502 0.00000 0.00000 0.00010 0.00010 1.85512 A17 1.92056 0.00000 0.00000 -0.00012 -0.00012 1.92044 A18 1.90493 0.00000 0.00000 0.00004 0.00004 1.90498 A19 1.98140 0.00001 0.00000 -0.00014 -0.00014 1.98126 A20 1.92415 0.00000 0.00000 0.00000 0.00000 1.92416 A21 1.87288 -0.00001 0.00000 0.00012 0.00012 1.87300 A22 1.92043 0.00000 0.00000 0.00003 0.00003 1.92046 A23 1.90489 0.00000 0.00000 0.00006 0.00006 1.90495 A24 1.85511 0.00000 0.00000 -0.00006 -0.00006 1.85505 A25 2.02639 0.00006 0.00000 -0.00020 -0.00020 2.02619 A26 2.35322 0.00005 0.00000 0.00041 0.00041 2.35363 A27 1.90357 -0.00011 0.00000 -0.00021 -0.00021 1.90336 A28 2.02633 -0.00002 0.00000 -0.00001 -0.00001 2.02632 A29 2.35336 0.00004 0.00000 0.00019 0.00019 2.35355 A30 1.90348 -0.00002 0.00000 -0.00018 -0.00018 1.90330 A31 1.88320 0.00010 0.00000 0.00031 0.00030 1.88350 A32 2.10784 -0.00001 0.00000 -0.00006 -0.00006 2.10778 A33 2.06136 0.00001 0.00000 0.00006 0.00006 2.06142 A34 2.10124 0.00000 0.00000 0.00007 0.00007 2.10132 A35 2.06159 0.00000 0.00000 -0.00011 -0.00011 2.06148 A36 2.10774 0.00000 0.00000 0.00001 0.00001 2.10774 A37 2.10119 0.00000 0.00000 0.00010 0.00010 2.10129 A38 1.73535 0.00004 0.00000 0.00209 0.00209 1.73744 A39 1.56577 0.00001 0.00000 -0.00122 -0.00122 1.56455 A40 1.87577 -0.00005 0.00000 -0.00037 -0.00038 1.87539 A41 2.10192 -0.00002 0.00000 -0.00044 -0.00044 2.10149 A42 1.86737 0.00001 0.00000 -0.00013 -0.00013 1.86724 A43 2.19847 0.00001 0.00000 0.00044 0.00044 2.19891 A44 1.74000 -0.00002 0.00000 -0.00163 -0.00162 1.73837 A45 1.87459 0.00002 0.00000 0.00037 0.00037 1.87495 A46 1.56404 -0.00003 0.00000 0.00073 0.00073 1.56477 A47 1.86701 0.00003 0.00000 0.00020 0.00020 1.86721 A48 2.10056 0.00001 0.00000 0.00061 0.00061 2.10117 A49 2.19952 -0.00002 0.00000 -0.00061 -0.00061 2.19890 D1 2.95699 0.00001 0.00000 -0.00086 -0.00086 2.95613 D2 0.79327 0.00000 0.00000 -0.00079 -0.00079 0.79248 D3 -1.21990 0.00001 0.00000 -0.00079 -0.00079 -1.22069 D4 -0.57367 0.00001 0.00000 -0.00096 -0.00097 -0.57464 D5 -2.73739 0.00000 0.00000 -0.00090 -0.00090 -2.73829 D6 1.53262 0.00001 0.00000 -0.00089 -0.00089 1.53172 D7 1.15167 0.00003 0.00000 -0.00044 -0.00044 1.15123 D8 -1.01205 0.00002 0.00000 -0.00038 -0.00038 -1.01243 D9 -3.02523 0.00002 0.00000 -0.00037 -0.00037 -3.02560 D10 0.02259 0.00001 0.00000 0.00040 0.00040 0.02299 D11 -2.94883 -0.00001 0.00000 -0.00009 -0.00009 -2.94892 D12 -2.71154 0.00001 0.00000 0.00040 0.00040 -2.71113 D13 0.60023 -0.00001 0.00000 -0.00009 -0.00009 0.60014 D14 1.77474 0.00001 0.00000 0.00080 0.00081 1.77555 D15 -1.19668 -0.00001 0.00000 0.00031 0.00031 -1.19637 D16 -1.18459 -0.00001 0.00000 -0.00339 -0.00339 -1.18798 D17 0.92444 -0.00002 0.00000 -0.00388 -0.00388 0.92056 D18 -3.12671 -0.00002 0.00000 -0.00398 -0.00398 -3.13069 D19 0.87463 0.00000 0.00000 -0.00334 -0.00334 0.87129 D20 2.98365 -0.00001 0.00000 -0.00382 -0.00382 2.97983 D21 -1.06749 -0.00001 0.00000 -0.00392 -0.00392 -1.07142 D22 2.98224 0.00000 0.00000 -0.00331 -0.00331 2.97892 D23 -1.19193 -0.00002 0.00000 -0.00380 -0.00380 -1.19572 D24 1.04011 -0.00001 0.00000 -0.00390 -0.00389 1.03622 D25 -0.79075 -0.00003 0.00000 -0.00171 -0.00171 -0.79246 D26 1.22249 -0.00003 0.00000 -0.00167 -0.00167 1.22082 D27 -2.95444 -0.00004 0.00000 -0.00161 -0.00161 -2.95604 D28 2.73818 0.00000 0.00000 -0.00065 -0.00065 2.73753 D29 -1.53176 0.00000 0.00000 -0.00061 -0.00061 -1.53237 D30 0.57449 -0.00001 0.00000 -0.00055 -0.00055 0.57394 D31 1.01213 -0.00001 0.00000 -0.00060 -0.00060 1.01152 D32 3.02537 -0.00001 0.00000 -0.00056 -0.00056 3.02481 D33 -1.15156 -0.00001 0.00000 -0.00050 -0.00050 -1.15206 D34 2.94730 0.00003 0.00000 0.00068 0.00068 2.94798 D35 -0.02459 0.00001 0.00000 0.00065 0.00065 -0.02394 D36 -0.59962 0.00000 0.00000 -0.00052 -0.00052 -0.60014 D37 2.71168 -0.00001 0.00000 -0.00054 -0.00054 2.71113 D38 1.19627 0.00000 0.00000 0.00008 0.00008 1.19635 D39 -1.77563 -0.00002 0.00000 0.00006 0.00006 -1.77557 D40 1.19165 -0.00003 0.00000 -0.00353 -0.00353 1.18813 D41 3.13490 0.00000 0.00000 -0.00385 -0.00385 3.13104 D42 -0.91608 -0.00003 0.00000 -0.00414 -0.00414 -0.92022 D43 -0.86773 -0.00003 0.00000 -0.00353 -0.00353 -0.87126 D44 1.07552 0.00000 0.00000 -0.00386 -0.00386 1.07166 D45 -2.97546 -0.00004 0.00000 -0.00414 -0.00414 -2.97961 D46 -2.97561 -0.00002 0.00000 -0.00345 -0.00345 -2.97906 D47 -1.03237 0.00001 0.00000 -0.00377 -0.00377 -1.03614 D48 1.19984 -0.00002 0.00000 -0.00406 -0.00406 1.19578 D49 -0.00069 0.00000 0.00000 0.00118 0.00118 0.00048 D50 2.16505 0.00001 0.00000 0.00110 0.00110 2.16614 D51 -2.08884 0.00001 0.00000 0.00107 0.00107 -2.08777 D52 -2.16640 0.00000 0.00000 0.00124 0.00124 -2.16516 D53 -0.00065 0.00000 0.00000 0.00116 0.00116 0.00050 D54 2.02864 0.00000 0.00000 0.00114 0.00114 2.02978 D55 2.08751 -0.00001 0.00000 0.00117 0.00117 2.08868 D56 -2.02994 0.00000 0.00000 0.00109 0.00109 -2.02885 D57 -0.00064 0.00000 0.00000 0.00106 0.00106 0.00042 D58 3.12295 0.00002 0.00000 -0.00031 -0.00031 3.12264 D59 -0.01583 -0.00002 0.00000 -0.00042 -0.00042 -0.01625 D60 1.20602 0.00001 0.00000 -0.00069 -0.00069 1.20534 D61 -0.45653 -0.00002 0.00000 -0.00042 -0.00042 -0.45695 D62 -3.12841 -0.00002 0.00000 -0.00031 -0.00031 -3.12872 D63 -1.93912 0.00006 0.00000 -0.00056 -0.00055 -1.93968 D64 2.68151 0.00003 0.00000 -0.00028 -0.00028 2.68122 D65 0.00963 0.00003 0.00000 -0.00018 -0.00018 0.00945 D66 -3.12271 0.00000 0.00000 0.00106 0.00106 -3.12165 D67 0.01595 0.00000 0.00000 0.00083 0.00083 0.01677 D68 -1.20605 0.00003 0.00000 -0.00142 -0.00142 -1.20747 D69 3.12795 0.00001 0.00000 -0.00124 -0.00124 3.12671 D70 0.45698 -0.00001 0.00000 -0.00140 -0.00140 0.45558 D71 1.93926 0.00004 0.00000 -0.00112 -0.00112 1.93814 D72 -0.00993 0.00002 0.00000 -0.00094 -0.00094 -0.01087 D73 -2.68090 0.00000 0.00000 -0.00110 -0.00110 -2.68200 D74 -0.00076 0.00000 0.00000 0.00089 0.00089 0.00013 D75 2.97179 0.00002 0.00000 0.00091 0.00091 2.97270 D76 -2.97285 -0.00002 0.00000 0.00041 0.00041 -2.97244 D77 -0.00030 0.00000 0.00000 0.00043 0.00043 0.00013 D78 -0.00442 0.00001 0.00000 0.00440 0.00440 -0.00002 D79 1.85037 0.00000 0.00000 0.00280 0.00280 1.85317 D80 -1.79621 0.00004 0.00000 0.00342 0.00342 -1.79279 D81 -1.85461 -0.00002 0.00000 0.00226 0.00226 -1.85235 D82 0.00018 -0.00003 0.00000 0.00066 0.00066 0.00084 D83 2.63678 0.00001 0.00000 0.00128 0.00128 2.63807 D84 1.79013 -0.00002 0.00000 0.00269 0.00268 1.79281 D85 -2.63827 -0.00002 0.00000 0.00109 0.00109 -2.63718 D86 -0.00167 0.00001 0.00000 0.00171 0.00171 0.00004 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010229 0.001800 NO RMS Displacement 0.002583 0.001200 NO Predicted change in Energy=-8.343205D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497392 -1.317801 0.143905 2 6 0 -1.426745 1.391658 0.092871 3 1 0 -1.230732 2.470684 -0.017706 4 1 0 -1.358393 -2.409069 0.074882 5 6 0 -1.149216 0.815131 1.438222 6 1 0 -0.158176 1.181524 1.821580 7 1 0 -1.929328 1.218536 2.143170 8 6 0 -1.189250 -0.706161 1.466931 9 1 0 -0.218662 -1.109453 1.865308 10 1 0 -1.989102 -1.041097 2.185487 11 6 0 1.323455 -1.178070 0.006502 12 8 0 1.725707 -2.260583 0.401410 13 6 0 1.383957 1.100216 -0.037402 14 8 0 1.844159 2.174299 0.315090 15 8 0 1.959728 -0.044175 0.550699 16 6 0 -2.345536 -0.654994 -0.742546 17 1 0 -2.904357 -1.211439 -1.508682 18 6 0 -2.309178 0.741022 -0.768763 19 1 0 -2.839147 1.296632 -1.555725 20 6 0 0.279496 -0.733957 -0.956656 21 1 0 -0.025422 -1.383884 -1.780279 22 6 0 0.316410 0.675383 -0.983280 23 1 0 0.045070 1.308826 -1.831139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710860 0.000000 3 H 3.801295 1.102246 0.000000 4 H 1.102249 3.801385 4.882301 0.000000 5 C 2.519103 1.489757 2.206180 3.506839 0.000000 6 H 3.294650 2.154498 2.489033 4.169393 1.123996 7 H 3.258318 2.118086 2.593319 4.214653 1.126172 8 C 1.489783 2.518986 3.506881 2.205971 1.522089 9 H 2.154481 3.294929 4.169822 2.488697 2.179990 10 H 2.118112 3.257850 4.214474 2.593028 2.170114 11 C 2.827646 3.764912 4.453971 2.951668 3.483787 12 O 3.368014 4.834461 5.594737 3.104890 4.335917 13 C 3.765880 2.828773 2.952147 4.455129 2.945455 14 O 4.836324 3.370567 3.107017 5.596544 3.474055 15 O 3.706654 3.706673 4.102029 4.102323 3.345391 16 C 1.394438 2.393927 3.396770 2.172422 2.889325 17 H 2.172995 3.394764 4.310691 2.516346 3.983937 18 C 2.393890 1.394428 2.172295 3.396881 2.494351 19 H 3.394747 2.172965 2.516127 4.310885 3.471516 20 C 2.170124 2.920788 3.664988 2.559834 3.190036 21 H 2.423540 3.629880 4.406487 2.503884 4.056763 22 C 2.921165 2.170194 2.559118 3.665859 2.833948 23 H 3.630311 2.423823 2.503223 4.407422 3.515505 6 7 8 9 10 6 H 0.000000 7 H 1.800492 0.000000 8 C 2.179964 2.170132 0.000000 9 H 2.292193 2.902261 1.124007 0.000000 10 H 2.902544 2.260819 1.126174 1.800457 0.000000 11 C 3.325270 4.570522 2.944357 2.416194 3.967338 12 O 4.173008 5.338285 3.471101 2.692335 4.297660 13 C 2.416733 3.968219 3.485314 3.327362 4.572088 14 O 2.695266 4.300531 4.338820 4.176294 5.341446 15 O 2.757353 4.388071 3.345710 2.758333 4.388582 16 C 3.838240 3.465646 2.494275 3.395737 2.974811 17 H 4.935426 4.493494 3.471480 4.313603 3.809671 18 C 3.395693 2.975174 2.889101 3.838339 3.464966 19 H 4.313588 3.809947 3.983690 4.935550 4.492685 20 C 3.402825 4.277856 2.834037 2.890093 3.887664 21 H 4.424062 5.078474 3.515420 3.661005 4.438563 22 C 2.889403 3.887550 3.190488 3.403880 4.278174 23 H 3.660584 4.438642 4.057214 4.425082 5.078708 11 12 13 14 15 11 C 0.000000 12 O 1.220489 0.000000 13 C 2.279512 3.406511 0.000000 14 O 3.406572 4.437303 1.220528 0.000000 15 O 1.409507 2.233723 1.409612 2.233941 0.000000 16 C 3.781029 4.523447 4.181760 5.164982 4.536616 17 H 4.491246 5.117289 5.089013 6.110464 5.409518 18 C 4.180906 5.163258 3.781952 4.525399 4.536637 19 H 5.088414 6.109177 4.492047 5.118945 5.409620 20 C 1.488208 2.503289 2.330033 3.538850 2.360318 21 H 2.248203 2.931692 3.345852 4.532832 3.342020 22 C 2.330042 3.538839 1.488229 2.503304 2.360371 23 H 3.346019 4.533155 2.248028 2.931223 3.342107 16 17 18 19 20 16 C 0.000000 17 H 1.099489 0.000000 18 C 1.396735 2.171133 0.000000 19 H 2.171118 2.509359 1.099490 0.000000 20 C 2.634933 3.266442 2.985314 3.769364 0.000000 21 H 2.644069 2.896855 3.279319 3.892639 1.092582 22 C 2.985601 3.769547 2.635155 3.266677 1.410075 23 H 3.279729 3.892921 2.644528 2.897362 2.234421 21 22 23 21 H 0.000000 22 C 2.234421 0.000000 23 H 2.694113 1.092584 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 -1.371413 -1.354568 0.133122 2 6 0 -1.369400 1.356291 0.135173 3 1 0 -1.209026 2.441909 0.031926 4 1 0 -1.213018 -2.440390 0.028942 5 6 0 -0.965224 0.760680 1.439498 6 1 0 0.045821 1.144512 1.745811 7 1 0 -1.692054 1.130227 2.216297 8 6 0 -0.966716 -0.761408 1.438433 9 1 0 0.043420 -1.147680 1.744715 10 1 0 -1.694606 -1.130590 2.214415 11 6 0 1.423525 -1.140602 -0.238528 12 8 0 1.883290 -2.220104 0.097458 13 6 0 1.426227 1.138908 -0.237885 14 8 0 1.889153 2.217195 0.097801 15 8 0 2.076684 -0.001830 0.274590 16 6 0 -2.307107 -0.696221 -0.664068 17 1 0 -2.915584 -1.251516 -1.392271 18 6 0 -2.306106 0.700514 -0.662930 19 1 0 -2.913889 1.257842 -1.390159 20 6 0 0.291439 -0.704301 -1.100376 21 1 0 -0.066787 -1.345456 -1.909282 22 6 0 0.292645 0.705773 -1.099402 23 1 0 -0.064519 1.348655 -1.907410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201328 0.8808932 0.6754709 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5678343330 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000983 -0.000010 0.000600 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504195937159E-01 A.U. after 12 cycles NFock= 11 Conv=0.94D-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 0.000022381 0.000017881 0.000003179 2 6 0.000083220 0.000004786 -0.000051706 3 1 -0.000043710 0.000011729 0.000029171 4 1 -0.000015425 0.000000986 -0.000016959 5 6 -0.000021628 -0.000001645 -0.000010435 6 1 0.000009209 -0.000005036 -0.000004652 7 1 0.000009241 0.000012373 0.000002157 8 6 -0.000008867 -0.000001768 0.000007005 9 1 0.000005688 0.000011036 0.000000782 10 1 0.000004473 -0.000013731 -0.000001769 11 6 0.000001024 0.000005485 -0.000108486 12 8 0.000013626 -0.000136752 0.000042595 13 6 0.000012971 0.000023675 -0.000047921 14 8 -0.000032643 0.000010519 0.000034865 15 8 0.000040612 0.000086149 0.000052038 16 6 0.000024236 0.000018065 -0.000019251 17 1 -0.000016256 0.000001394 0.000014657 18 6 0.000016617 -0.000019418 -0.000031877 19 1 -0.000013119 0.000000385 0.000011375 20 6 -0.000061516 -0.000121291 0.000073612 21 1 -0.000003524 0.000009496 -0.000004274 22 6 -0.000005614 0.000099117 0.000030865 23 1 -0.000020996 -0.000013435 -0.000004973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136752 RMS 0.000038871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139565 RMS 0.000020096 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 17 19 20 26 28 29 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06847 0.00184 0.00416 0.00806 0.00846 Eigenvalues --- 0.01151 0.01536 0.01737 0.01809 0.02273 Eigenvalues --- 0.02558 0.02953 0.03099 0.03230 0.03393 Eigenvalues --- 0.03831 0.03986 0.04155 0.04285 0.04599 Eigenvalues --- 0.04717 0.04797 0.05476 0.06271 0.07131 Eigenvalues --- 0.07361 0.07705 0.08764 0.09311 0.09535 Eigenvalues --- 0.10617 0.10995 0.11437 0.12654 0.13379 Eigenvalues --- 0.14175 0.14749 0.16091 0.18170 0.29377 Eigenvalues --- 0.29682 0.30388 0.32128 0.32155 0.32471 Eigenvalues --- 0.32716 0.33496 0.33792 0.36363 0.37277 Eigenvalues --- 0.38371 0.38957 0.39201 0.41151 0.41319 Eigenvalues --- 0.42758 0.47387 0.52502 0.67246 0.76101 Eigenvalues --- 0.93762 1.17087 1.26898 Eigenvectors required to have negative eigenvalues: R8 R4 D80 D83 D13 1 -0.49272 -0.47968 -0.18463 -0.16580 0.15965 D84 D73 D12 A46 D36 1 0.15788 0.15576 0.15204 0.15194 -0.15100 RFO step: Lambda0=2.260421845D-08 Lambda=-3.00625558D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00031311 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08295 0.00000 0.00000 -0.00001 -0.00001 2.08294 R2 2.81528 0.00000 0.00000 -0.00003 -0.00003 2.81526 R3 2.63511 0.00001 0.00000 -0.00003 -0.00003 2.63507 R4 4.10094 -0.00004 0.00000 0.00041 0.00041 4.10135 R5 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R6 2.81523 -0.00001 0.00000 0.00000 0.00000 2.81524 R7 2.63509 0.00001 0.00000 0.00001 0.00001 2.63509 R8 4.10107 -0.00005 0.00000 -0.00007 -0.00007 4.10100 R9 2.12405 0.00000 0.00000 0.00003 0.00003 2.12407 R10 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R11 2.87633 0.00001 0.00000 0.00001 0.00001 2.87634 R12 2.12406 0.00000 0.00000 0.00001 0.00001 2.12407 R13 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.30639 0.00014 0.00000 0.00003 0.00003 2.30642 R15 2.66358 0.00012 0.00000 0.00013 0.00013 2.66371 R16 2.81230 0.00002 0.00000 -0.00009 -0.00009 2.81222 R17 2.30646 0.00001 0.00000 0.00000 0.00000 2.30646 R18 2.66378 0.00004 0.00000 0.00001 0.00001 2.66379 R19 2.81235 0.00000 0.00000 0.00007 0.00007 2.81241 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 2.63945 -0.00001 0.00000 -0.00001 -0.00001 2.63944 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R24 2.66465 0.00009 0.00000 0.00006 0.00006 2.66471 R25 2.06469 0.00000 0.00000 -0.00002 -0.00002 2.06467 A1 2.02194 0.00001 0.00000 0.00019 0.00019 2.02213 A2 2.10305 -0.00001 0.00000 -0.00020 -0.00020 2.10286 A3 1.70252 -0.00001 0.00000 -0.00003 -0.00003 1.70249 A4 2.08887 0.00000 0.00000 0.00009 0.00009 2.08896 A5 1.74220 0.00000 0.00000 -0.00026 -0.00026 1.74194 A6 1.61856 0.00001 0.00000 0.00007 0.00007 1.61863 A7 2.02229 0.00000 0.00000 -0.00015 -0.00015 2.02214 A8 2.10286 0.00000 0.00000 -0.00007 -0.00007 2.10279 A9 1.70168 0.00002 0.00000 0.00067 0.00067 1.70235 A10 2.08902 0.00000 0.00000 0.00001 0.00001 2.08903 A11 1.74208 -0.00001 0.00000 -0.00001 -0.00001 1.74208 A12 1.61871 0.00001 0.00000 -0.00011 -0.00011 1.61859 A13 1.92422 0.00000 0.00000 -0.00007 -0.00007 1.92415 A14 1.87300 0.00000 0.00000 0.00002 0.00002 1.87302 A15 1.98114 0.00001 0.00000 0.00008 0.00008 1.98123 A16 1.85512 0.00000 0.00000 -0.00005 -0.00005 1.85507 A17 1.92044 0.00000 0.00000 -0.00011 -0.00011 1.92033 A18 1.90498 0.00000 0.00000 0.00011 0.00011 1.90509 A19 1.98126 0.00000 0.00000 -0.00005 -0.00005 1.98121 A20 1.92416 0.00001 0.00000 0.00005 0.00005 1.92420 A21 1.87300 0.00000 0.00000 -0.00001 -0.00001 1.87299 A22 1.92046 0.00000 0.00000 -0.00011 -0.00011 1.92035 A23 1.90495 0.00000 0.00000 0.00016 0.00016 1.90511 A24 1.85505 0.00000 0.00000 -0.00003 -0.00003 1.85503 A25 2.02619 0.00005 0.00000 0.00008 0.00008 2.02626 A26 2.35363 -0.00002 0.00000 -0.00007 -0.00007 2.35356 A27 1.90336 -0.00003 0.00000 -0.00001 -0.00001 1.90335 A28 2.02632 0.00000 0.00000 0.00000 0.00000 2.02633 A29 2.35355 -0.00001 0.00000 0.00000 0.00000 2.35355 A30 1.90330 0.00000 0.00000 0.00001 0.00001 1.90331 A31 1.88350 0.00001 0.00000 -0.00001 -0.00001 1.88349 A32 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A33 2.06142 0.00001 0.00000 0.00007 0.00007 2.06149 A34 2.10132 -0.00001 0.00000 -0.00002 -0.00002 2.10130 A35 2.06148 0.00000 0.00000 -0.00002 -0.00002 2.06146 A36 2.10774 0.00000 0.00000 0.00003 0.00003 2.10778 A37 2.10129 0.00000 0.00000 0.00003 0.00003 2.10132 A38 1.73744 0.00001 0.00000 0.00045 0.00045 1.73789 A39 1.56455 0.00001 0.00000 -0.00026 -0.00026 1.56429 A40 1.87539 -0.00002 0.00000 -0.00014 -0.00014 1.87525 A41 2.10149 0.00000 0.00000 0.00004 0.00004 2.10152 A42 1.86724 0.00001 0.00000 0.00005 0.00005 1.86729 A43 2.19891 -0.00001 0.00000 -0.00008 -0.00008 2.19883 A44 1.73837 -0.00001 0.00000 -0.00019 -0.00019 1.73818 A45 1.87495 0.00001 0.00000 0.00012 0.00012 1.87508 A46 1.56477 -0.00001 0.00000 -0.00021 -0.00021 1.56457 A47 1.86721 0.00001 0.00000 -0.00003 -0.00003 1.86718 A48 2.10117 0.00001 0.00000 0.00026 0.00026 2.10143 A49 2.19890 -0.00001 0.00000 -0.00008 -0.00008 2.19883 D1 2.95613 0.00001 0.00000 0.00007 0.00007 2.95620 D2 0.79248 0.00001 0.00000 0.00022 0.00022 0.79270 D3 -1.22069 0.00001 0.00000 0.00023 0.00023 -1.22046 D4 -0.57464 0.00001 0.00000 0.00024 0.00024 -0.57440 D5 -2.73829 0.00001 0.00000 0.00039 0.00039 -2.73790 D6 1.53172 0.00001 0.00000 0.00040 0.00040 1.53212 D7 1.15123 0.00001 0.00000 0.00019 0.00019 1.15141 D8 -1.01243 0.00001 0.00000 0.00034 0.00034 -1.01209 D9 -3.02560 0.00001 0.00000 0.00035 0.00035 -3.02525 D10 0.02299 0.00001 0.00000 0.00051 0.00051 0.02350 D11 -2.94892 0.00000 0.00000 0.00008 0.00008 -2.94885 D12 -2.71113 0.00001 0.00000 0.00024 0.00024 -2.71089 D13 0.60014 0.00000 0.00000 -0.00019 -0.00019 0.59994 D14 1.77555 0.00001 0.00000 0.00048 0.00048 1.77603 D15 -1.19637 0.00000 0.00000 0.00005 0.00005 -1.19632 D16 -1.18798 0.00000 0.00000 -0.00049 -0.00049 -1.18847 D17 0.92056 0.00000 0.00000 -0.00047 -0.00047 0.92009 D18 -3.13069 -0.00001 0.00000 -0.00068 -0.00068 -3.13137 D19 0.87129 0.00001 0.00000 -0.00037 -0.00037 0.87092 D20 2.97983 0.00001 0.00000 -0.00034 -0.00034 2.97949 D21 -1.07142 0.00000 0.00000 -0.00056 -0.00056 -1.07198 D22 2.97892 0.00000 0.00000 -0.00030 -0.00030 2.97862 D23 -1.19572 0.00000 0.00000 -0.00028 -0.00028 -1.19600 D24 1.03622 -0.00001 0.00000 -0.00049 -0.00049 1.03572 D25 -0.79246 -0.00002 0.00000 -0.00082 -0.00082 -0.79328 D26 1.22082 -0.00002 0.00000 -0.00090 -0.00090 1.21993 D27 -2.95604 -0.00002 0.00000 -0.00069 -0.00069 -2.95673 D28 2.73753 0.00000 0.00000 -0.00023 -0.00023 2.73730 D29 -1.53237 -0.00001 0.00000 -0.00031 -0.00031 -1.53268 D30 0.57394 -0.00001 0.00000 -0.00010 -0.00010 0.57384 D31 1.01152 0.00000 0.00000 -0.00010 -0.00010 1.01143 D32 3.02481 -0.00001 0.00000 -0.00018 -0.00018 3.02463 D33 -1.15206 -0.00001 0.00000 0.00003 0.00003 -1.15203 D34 2.94798 0.00002 0.00000 0.00079 0.00079 2.94877 D35 -0.02394 0.00001 0.00000 0.00051 0.00051 -0.02343 D36 -0.60014 0.00001 0.00000 0.00016 0.00016 -0.59998 D37 2.71113 -0.00001 0.00000 -0.00012 -0.00012 2.71101 D38 1.19635 0.00000 0.00000 0.00009 0.00009 1.19643 D39 -1.77557 -0.00002 0.00000 -0.00019 -0.00019 -1.77576 D40 1.18813 0.00000 0.00000 -0.00038 -0.00038 1.18774 D41 3.13104 0.00000 0.00000 -0.00046 -0.00046 3.13059 D42 -0.92022 -0.00001 0.00000 -0.00059 -0.00059 -0.92081 D43 -0.87126 -0.00001 0.00000 -0.00040 -0.00040 -0.87166 D44 1.07166 0.00000 0.00000 -0.00047 -0.00047 1.07118 D45 -2.97961 -0.00001 0.00000 -0.00061 -0.00061 -2.98022 D46 -2.97906 0.00000 0.00000 -0.00039 -0.00039 -2.97945 D47 -1.03614 0.00001 0.00000 -0.00046 -0.00046 -1.03660 D48 1.19578 0.00000 0.00000 -0.00059 -0.00059 1.19518 D49 0.00048 0.00000 0.00000 -0.00009 -0.00009 0.00040 D50 2.16614 0.00000 0.00000 -0.00015 -0.00015 2.16600 D51 -2.08777 0.00000 0.00000 -0.00015 -0.00015 -2.08792 D52 -2.16516 0.00000 0.00000 0.00003 0.00003 -2.16513 D53 0.00050 0.00000 0.00000 -0.00003 -0.00003 0.00047 D54 2.02978 0.00000 0.00000 -0.00004 -0.00004 2.02973 D55 2.08868 0.00000 0.00000 0.00008 0.00008 2.08875 D56 -2.02885 0.00000 0.00000 0.00002 0.00002 -2.02883 D57 0.00042 0.00000 0.00000 0.00001 0.00001 0.00043 D58 3.12264 0.00001 0.00000 0.00056 0.00056 3.12320 D59 -0.01625 -0.00001 0.00000 0.00024 0.00024 -0.01601 D60 1.20534 0.00000 0.00000 -0.00051 -0.00051 1.20483 D61 -0.45695 -0.00002 0.00000 -0.00048 -0.00048 -0.45743 D62 -3.12872 -0.00001 0.00000 -0.00047 -0.00047 -3.12920 D63 -1.93968 0.00003 0.00000 -0.00011 -0.00011 -1.93978 D64 2.68122 0.00001 0.00000 -0.00008 -0.00008 2.68115 D65 0.00945 0.00002 0.00000 -0.00007 -0.00007 0.00938 D66 -3.12165 -0.00001 0.00000 -0.00064 -0.00064 -3.12229 D67 0.01677 0.00000 0.00000 -0.00032 -0.00032 0.01646 D68 -1.20747 0.00003 0.00000 0.00073 0.00073 -1.20674 D69 3.12671 0.00003 0.00000 0.00068 0.00068 3.12739 D70 0.45558 0.00001 0.00000 0.00043 0.00043 0.45601 D71 1.93814 0.00002 0.00000 0.00033 0.00033 1.93846 D72 -0.01087 0.00001 0.00000 0.00028 0.00028 -0.01059 D73 -2.68200 0.00000 0.00000 0.00002 0.00002 -2.68198 D74 0.00013 0.00000 0.00000 0.00002 0.00002 0.00016 D75 2.97270 0.00001 0.00000 0.00030 0.00030 2.97300 D76 -2.97244 -0.00001 0.00000 -0.00041 -0.00041 -2.97284 D77 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D78 -0.00002 0.00000 0.00000 0.00052 0.00052 0.00050 D79 1.85317 0.00000 0.00000 0.00035 0.00035 1.85352 D80 -1.79279 0.00001 0.00000 0.00073 0.00073 -1.79206 D81 -1.85235 -0.00001 0.00000 0.00006 0.00006 -1.85229 D82 0.00084 -0.00002 0.00000 -0.00012 -0.00012 0.00072 D83 2.63807 0.00000 0.00000 0.00027 0.00027 2.63833 D84 1.79281 -0.00001 0.00000 0.00002 0.00002 1.79284 D85 -2.63718 -0.00001 0.00000 -0.00015 -0.00015 -2.63734 D86 0.00004 0.00001 0.00000 0.00024 0.00024 0.00028 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001136 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.390113D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,16) 1.3944 -DE/DX = 0.0 ! ! R4 R(1,20) 2.1701 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4898 -DE/DX = 0.0 ! ! R7 R(2,18) 1.3944 -DE/DX = 0.0 ! ! R8 R(2,22) 2.1702 -DE/DX = 0.0 ! ! R9 R(5,6) 1.124 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1262 -DE/DX = 0.0 ! ! R11 R(5,8) 1.5221 -DE/DX = 0.0 ! ! R12 R(8,9) 1.124 -DE/DX = 0.0 ! ! R13 R(8,10) 1.1262 -DE/DX = 0.0 ! ! R14 R(11,12) 1.2205 -DE/DX = 0.0001 ! ! R15 R(11,15) 1.4095 -DE/DX = 0.0001 ! ! R16 R(11,20) 1.4882 -DE/DX = 0.0 ! ! R17 R(13,14) 1.2205 -DE/DX = 0.0 ! ! R18 R(13,15) 1.4096 -DE/DX = 0.0 ! ! R19 R(13,22) 1.4882 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0995 -DE/DX = 0.0 ! ! R21 R(16,18) 1.3967 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0995 -DE/DX = 0.0 ! ! R23 R(20,21) 1.0926 -DE/DX = 0.0 ! ! R24 R(20,22) 1.4101 -DE/DX = 0.0001 ! ! R25 R(22,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(4,1,8) 115.8486 -DE/DX = 0.0 ! ! A2 A(4,1,16) 120.4961 -DE/DX = 0.0 ! ! A3 A(4,1,20) 97.5473 -DE/DX = 0.0 ! ! A4 A(8,1,16) 119.6834 -DE/DX = 0.0 ! ! A5 A(8,1,20) 99.8206 -DE/DX = 0.0 ! ! A6 A(16,1,20) 92.7367 -DE/DX = 0.0 ! ! A7 A(3,2,5) 115.8686 -DE/DX = 0.0 ! ! A8 A(3,2,18) 120.4852 -DE/DX = 0.0 ! ! A9 A(3,2,22) 97.4993 -DE/DX = 0.0 ! ! A10 A(5,2,18) 119.692 -DE/DX = 0.0 ! ! A11 A(5,2,22) 99.8139 -DE/DX = 0.0 ! ! A12 A(18,2,22) 92.7451 -DE/DX = 0.0 ! ! A13 A(2,5,6) 110.2497 -DE/DX = 0.0 ! ! A14 A(2,5,7) 107.3148 -DE/DX = 0.0 ! ! A15 A(2,5,8) 113.511 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.2905 -DE/DX = 0.0 ! ! A17 A(6,5,8) 110.033 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.1471 -DE/DX = 0.0 ! ! A19 A(1,8,5) 113.5176 -DE/DX = 0.0 ! ! A20 A(1,8,9) 110.246 -DE/DX = 0.0 ! ! A21 A(1,8,10) 107.3149 -DE/DX = 0.0 ! ! A22 A(5,8,9) 110.0344 -DE/DX = 0.0 ! ! A23 A(5,8,10) 109.1457 -DE/DX = 0.0 ! ! A24 A(9,8,10) 106.2867 -DE/DX = 0.0 ! ! A25 A(12,11,15) 116.092 -DE/DX = 0.0 ! ! A26 A(12,11,20) 134.8531 -DE/DX = 0.0 ! ! A27 A(15,11,20) 109.0546 -DE/DX = 0.0 ! ! A28 A(14,13,15) 116.0998 -DE/DX = 0.0 ! ! A29 A(14,13,22) 134.8486 -DE/DX = 0.0 ! ! A30 A(15,13,22) 109.0513 -DE/DX = 0.0 ! ! A31 A(11,15,13) 107.9168 -DE/DX = 0.0 ! ! A32 A(1,16,17) 120.7669 -DE/DX = 0.0 ! ! A33 A(1,16,18) 118.1107 -DE/DX = 0.0 ! ! A34 A(17,16,18) 120.3967 -DE/DX = 0.0 ! ! A35 A(2,18,16) 118.1143 -DE/DX = 0.0 ! ! A36 A(2,18,19) 120.7648 -DE/DX = 0.0 ! ! A37 A(16,18,19) 120.3952 -DE/DX = 0.0 ! ! A38 A(1,20,11) 99.5478 -DE/DX = 0.0 ! ! A39 A(1,20,21) 89.642 -DE/DX = 0.0 ! ! A40 A(1,20,22) 107.4521 -DE/DX = 0.0 ! ! A41 A(11,20,21) 120.4063 -DE/DX = 0.0 ! ! A42 A(11,20,22) 106.985 -DE/DX = 0.0 ! ! A43 A(21,20,22) 125.9881 -DE/DX = 0.0 ! ! A44 A(2,22,13) 99.6014 -DE/DX = 0.0 ! ! A45 A(2,22,20) 107.4269 -DE/DX = 0.0 ! ! A46 A(2,22,23) 89.6549 -DE/DX = 0.0 ! ! A47 A(13,22,20) 106.9832 -DE/DX = 0.0 ! ! A48 A(13,22,23) 120.3883 -DE/DX = 0.0 ! ! A49 A(20,22,23) 125.9879 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) 169.374 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 45.4058 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -69.9404 -DE/DX = 0.0 ! ! D4 D(16,1,8,5) -32.9243 -DE/DX = 0.0 ! ! D5 D(16,1,8,9) -156.8925 -DE/DX = 0.0 ! ! D6 D(16,1,8,10) 87.7613 -DE/DX = 0.0 ! ! D7 D(20,1,8,5) 65.9603 -DE/DX = 0.0 ! ! D8 D(20,1,8,9) -58.0079 -DE/DX = 0.0 ! ! D9 D(20,1,8,10) -173.3541 -DE/DX = 0.0 ! ! D10 D(4,1,16,17) 1.3174 -DE/DX = 0.0 ! ! D11 D(4,1,16,18) -168.9609 -DE/DX = 0.0 ! ! D12 D(8,1,16,17) -155.3364 -DE/DX = 0.0 ! ! D13 D(8,1,16,18) 34.3853 -DE/DX = 0.0 ! ! D14 D(20,1,16,17) 101.7314 -DE/DX = 0.0 ! ! D15 D(20,1,16,18) -68.5469 -DE/DX = 0.0 ! ! D16 D(4,1,20,11) -68.0663 -DE/DX = 0.0 ! ! D17 D(4,1,20,21) 52.744 -DE/DX = 0.0 ! ! D18 D(4,1,20,22) -179.3752 -DE/DX = 0.0 ! ! D19 D(8,1,20,11) 49.9213 -DE/DX = 0.0 ! ! D20 D(8,1,20,21) 170.7316 -DE/DX = 0.0 ! ! D21 D(8,1,20,22) -61.3877 -DE/DX = 0.0 ! ! D22 D(16,1,20,11) 170.6797 -DE/DX = 0.0 ! ! D23 D(16,1,20,21) -68.5099 -DE/DX = 0.0 ! ! D24 D(16,1,20,22) 59.3708 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -45.4045 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 69.948 -DE/DX = 0.0 ! ! D27 D(3,2,5,8) -169.3688 -DE/DX = 0.0 ! ! D28 D(18,2,5,6) 156.8488 -DE/DX = 0.0 ! ! D29 D(18,2,5,7) -87.7986 -DE/DX = 0.0 ! ! D30 D(18,2,5,8) 32.8845 -DE/DX = 0.0 ! ! D31 D(22,2,5,6) 57.9561 -DE/DX = 0.0 ! ! D32 D(22,2,5,7) 173.3087 -DE/DX = 0.0 ! ! D33 D(22,2,5,8) -66.0082 -DE/DX = 0.0 ! ! D34 D(3,2,18,16) 168.9067 -DE/DX = 0.0 ! ! D35 D(3,2,18,19) -1.3715 -DE/DX = 0.0 ! ! D36 D(5,2,18,16) -34.3854 -DE/DX = 0.0 ! ! D37 D(5,2,18,19) 155.3364 -DE/DX = 0.0 ! ! D38 D(22,2,18,16) 68.5456 -DE/DX = 0.0 ! ! D39 D(22,2,18,19) -101.7326 -DE/DX = 0.0 ! ! D40 D(3,2,22,13) 68.0746 -DE/DX = 0.0 ! ! D41 D(3,2,22,20) 179.3956 -DE/DX = 0.0 ! ! D42 D(3,2,22,23) -52.7249 -DE/DX = 0.0 ! ! D43 D(5,2,22,13) -49.9195 -DE/DX = 0.0 ! ! D44 D(5,2,22,20) 61.4015 -DE/DX = 0.0 ! ! D45 D(5,2,22,23) -170.7189 -DE/DX = 0.0 ! ! D46 D(18,2,22,13) -170.6876 -DE/DX = 0.0 ! ! D47 D(18,2,22,20) -59.3666 -DE/DX = 0.0 ! ! D48 D(18,2,22,23) 68.513 -DE/DX = 0.0 ! ! D49 D(2,5,8,1) 0.0277 -DE/DX = 0.0 ! ! D50 D(2,5,8,9) 124.1109 -DE/DX = 0.0 ! ! D51 D(2,5,8,10) -119.6204 -DE/DX = 0.0 ! ! D52 D(6,5,8,1) -124.0543 -DE/DX = 0.0 ! ! D53 D(6,5,8,9) 0.0288 -DE/DX = 0.0 ! ! D54 D(6,5,8,10) 116.2976 -DE/DX = 0.0 ! ! D55 D(7,5,8,1) 119.6723 -DE/DX = 0.0 ! ! D56 D(7,5,8,9) -116.2446 -DE/DX = 0.0 ! ! D57 D(7,5,8,10) 0.0242 -DE/DX = 0.0 ! ! D58 D(12,11,15,13) 178.9143 -DE/DX = 0.0 ! ! D59 D(20,11,15,13) -0.931 -DE/DX = 0.0 ! ! D60 D(12,11,20,1) 69.0607 -DE/DX = 0.0 ! ! D61 D(12,11,20,21) -26.1812 -DE/DX = 0.0 ! ! D62 D(12,11,20,22) -179.2627 -DE/DX = 0.0 ! ! D63 D(15,11,20,1) -111.1353 -DE/DX = 0.0 ! ! D64 D(15,11,20,21) 153.6228 -DE/DX = 0.0 ! ! D65 D(15,11,20,22) 0.5413 -DE/DX = 0.0 ! ! D66 D(14,13,15,11) -178.8574 -DE/DX = 0.0 ! ! D67 D(22,13,15,11) 0.9611 -DE/DX = 0.0 ! ! D68 D(14,13,22,2) -69.1828 -DE/DX = 0.0 ! ! D69 D(14,13,22,20) 179.1474 -DE/DX = 0.0 ! ! D70 D(14,13,22,23) 26.1027 -DE/DX = 0.0 ! ! D71 D(15,13,22,2) 111.0472 -DE/DX = 0.0 ! ! D72 D(15,13,22,20) -0.6227 -DE/DX = 0.0 ! ! D73 D(15,13,22,23) -153.6674 -DE/DX = 0.0 ! ! D74 D(1,16,18,2) 0.0076 -DE/DX = 0.0 ! ! D75 D(1,16,18,19) 170.3232 -DE/DX = 0.0 ! ! D76 D(17,16,18,2) -170.3081 -DE/DX = 0.0 ! ! D77 D(17,16,18,19) 0.0075 -DE/DX = 0.0 ! ! D78 D(1,20,22,2) -0.0011 -DE/DX = 0.0 ! ! D79 D(1,20,22,13) 106.1788 -DE/DX = 0.0 ! ! D80 D(1,20,22,23) -102.7193 -DE/DX = 0.0 ! ! D81 D(11,20,22,2) -106.1318 -DE/DX = 0.0 ! ! D82 D(11,20,22,13) 0.0482 -DE/DX = 0.0 ! ! D83 D(11,20,22,23) 151.1501 -DE/DX = 0.0 ! ! D84 D(21,20,22,2) 102.7206 -DE/DX = 0.0 ! ! D85 D(21,20,22,13) -151.0995 -DE/DX = 0.0 ! ! D86 D(21,20,22,23) 0.0024 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497392 -1.317801 0.143905 2 6 0 -1.426745 1.391658 0.092871 3 1 0 -1.230732 2.470684 -0.017706 4 1 0 -1.358393 -2.409069 0.074882 5 6 0 -1.149216 0.815131 1.438222 6 1 0 -0.158176 1.181524 1.821580 7 1 0 -1.929328 1.218536 2.143170 8 6 0 -1.189250 -0.706161 1.466931 9 1 0 -0.218662 -1.109453 1.865308 10 1 0 -1.989102 -1.041097 2.185487 11 6 0 1.323455 -1.178070 0.006502 12 8 0 1.725707 -2.260583 0.401410 13 6 0 1.383957 1.100216 -0.037402 14 8 0 1.844159 2.174299 0.315090 15 8 0 1.959728 -0.044175 0.550699 16 6 0 -2.345536 -0.654994 -0.742546 17 1 0 -2.904357 -1.211439 -1.508682 18 6 0 -2.309178 0.741022 -0.768763 19 1 0 -2.839147 1.296632 -1.555725 20 6 0 0.279496 -0.733957 -0.956656 21 1 0 -0.025422 -1.383884 -1.780279 22 6 0 0.316410 0.675383 -0.983280 23 1 0 0.045070 1.308826 -1.831139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710860 0.000000 3 H 3.801295 1.102246 0.000000 4 H 1.102249 3.801385 4.882301 0.000000 5 C 2.519103 1.489757 2.206180 3.506839 0.000000 6 H 3.294650 2.154498 2.489033 4.169393 1.123996 7 H 3.258318 2.118086 2.593319 4.214653 1.126172 8 C 1.489783 2.518986 3.506881 2.205971 1.522089 9 H 2.154481 3.294929 4.169822 2.488697 2.179990 10 H 2.118112 3.257850 4.214474 2.593028 2.170114 11 C 2.827646 3.764912 4.453971 2.951668 3.483787 12 O 3.368014 4.834461 5.594737 3.104890 4.335917 13 C 3.765880 2.828773 2.952147 4.455129 2.945455 14 O 4.836324 3.370567 3.107017 5.596544 3.474055 15 O 3.706654 3.706673 4.102029 4.102323 3.345391 16 C 1.394438 2.393927 3.396770 2.172422 2.889325 17 H 2.172995 3.394764 4.310691 2.516346 3.983937 18 C 2.393890 1.394428 2.172295 3.396881 2.494351 19 H 3.394747 2.172965 2.516127 4.310885 3.471516 20 C 2.170124 2.920788 3.664988 2.559834 3.190036 21 H 2.423540 3.629880 4.406487 2.503884 4.056763 22 C 2.921165 2.170194 2.559118 3.665859 2.833948 23 H 3.630311 2.423823 2.503223 4.407422 3.515505 6 7 8 9 10 6 H 0.000000 7 H 1.800492 0.000000 8 C 2.179964 2.170132 0.000000 9 H 2.292193 2.902261 1.124007 0.000000 10 H 2.902544 2.260819 1.126174 1.800457 0.000000 11 C 3.325270 4.570522 2.944357 2.416194 3.967338 12 O 4.173008 5.338285 3.471101 2.692335 4.297660 13 C 2.416733 3.968219 3.485314 3.327362 4.572088 14 O 2.695266 4.300531 4.338820 4.176294 5.341446 15 O 2.757353 4.388071 3.345710 2.758333 4.388582 16 C 3.838240 3.465646 2.494275 3.395737 2.974811 17 H 4.935426 4.493494 3.471480 4.313603 3.809671 18 C 3.395693 2.975174 2.889101 3.838339 3.464966 19 H 4.313588 3.809947 3.983690 4.935550 4.492685 20 C 3.402825 4.277856 2.834037 2.890093 3.887664 21 H 4.424062 5.078474 3.515420 3.661005 4.438563 22 C 2.889403 3.887550 3.190488 3.403880 4.278174 23 H 3.660584 4.438642 4.057214 4.425082 5.078708 11 12 13 14 15 11 C 0.000000 12 O 1.220489 0.000000 13 C 2.279512 3.406511 0.000000 14 O 3.406572 4.437303 1.220528 0.000000 15 O 1.409507 2.233723 1.409612 2.233941 0.000000 16 C 3.781029 4.523447 4.181760 5.164982 4.536616 17 H 4.491246 5.117289 5.089013 6.110464 5.409518 18 C 4.180906 5.163258 3.781952 4.525399 4.536637 19 H 5.088414 6.109177 4.492047 5.118945 5.409620 20 C 1.488208 2.503289 2.330033 3.538850 2.360318 21 H 2.248203 2.931692 3.345852 4.532832 3.342020 22 C 2.330042 3.538839 1.488229 2.503304 2.360371 23 H 3.346019 4.533155 2.248028 2.931223 3.342107 16 17 18 19 20 16 C 0.000000 17 H 1.099489 0.000000 18 C 1.396735 2.171133 0.000000 19 H 2.171118 2.509359 1.099490 0.000000 20 C 2.634933 3.266442 2.985314 3.769364 0.000000 21 H 2.644069 2.896855 3.279319 3.892639 1.092582 22 C 2.985601 3.769547 2.635155 3.266677 1.410075 23 H 3.279729 3.892921 2.644528 2.897362 2.234421 21 22 23 21 H 0.000000 22 C 2.234421 0.000000 23 H 2.694113 1.092584 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 -1.371413 -1.354568 0.133122 2 6 0 -1.369400 1.356291 0.135173 3 1 0 -1.209026 2.441909 0.031926 4 1 0 -1.213018 -2.440390 0.028942 5 6 0 -0.965224 0.760680 1.439498 6 1 0 0.045821 1.144512 1.745811 7 1 0 -1.692054 1.130227 2.216297 8 6 0 -0.966716 -0.761408 1.438433 9 1 0 0.043420 -1.147680 1.744715 10 1 0 -1.694606 -1.130590 2.214415 11 6 0 1.423525 -1.140602 -0.238528 12 8 0 1.883290 -2.220104 0.097458 13 6 0 1.426227 1.138908 -0.237885 14 8 0 1.889153 2.217195 0.097801 15 8 0 2.076684 -0.001830 0.274590 16 6 0 -2.307107 -0.696221 -0.664068 17 1 0 -2.915584 -1.251516 -1.392271 18 6 0 -2.306106 0.700514 -0.662930 19 1 0 -2.913889 1.257842 -1.390159 20 6 0 0.291439 -0.704301 -1.100376 21 1 0 -0.066787 -1.345456 -1.909282 22 6 0 0.292645 0.705773 -1.099402 23 1 0 -0.064519 1.348655 -1.907410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201328 0.8808932 0.6754709 ********************************************************************** 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 -- -1.55561 -1.45669 -1.44459 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97163 -0.89234 -0.86948 Alpha occ. eigenvalues -- -0.83230 -0.81028 -0.67969 -0.66426 -0.65438 Alpha occ. eigenvalues -- -0.64683 -0.63204 -0.59050 -0.58331 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54277 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48023 -0.46964 -0.45538 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34277 Alpha virt. eigenvalues -- -0.04042 -0.02011 0.03383 0.05261 0.06309 Alpha virt. eigenvalues -- 0.06704 0.09317 0.10606 0.11563 0.11890 Alpha virt. eigenvalues -- 0.12345 0.12753 0.13247 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15533 0.15769 Alpha virt. eigenvalues -- 0.15895 0.16387 0.17565 0.18170 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080728 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080615 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861891 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861863 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151502 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897096 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151561 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892471 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897104 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677318 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263301 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677337 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.263245 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264510 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148889 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859917 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149012 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859921 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205144 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829382 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.205281 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829402 Mulliken charges: 1 1 C -0.080728 2 C -0.080615 3 H 0.138109 4 H 0.138137 5 C -0.151502 6 H 0.107492 7 H 0.102904 8 C -0.151561 9 H 0.107529 10 H 0.102896 11 C 0.322682 12 O -0.263301 13 C 0.322663 14 O -0.263245 15 O -0.264510 16 C -0.148889 17 H 0.140083 18 C -0.149012 19 H 0.140079 20 C -0.205144 21 H 0.170618 22 C -0.205281 23 H 0.170598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057408 2 C 0.057494 5 C 0.058894 8 C 0.058864 11 C 0.322682 12 O -0.263301 13 C 0.322663 14 O -0.263245 15 O -0.264510 16 C -0.008807 18 C -0.008933 20 C -0.034527 22 C -0.034683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2725 Y= 0.0051 Z= -1.7779 Tot= 5.5642 N-N= 4.705678343330D+02 E-N=-8.432863031584D+02 KE=-4.715081592453D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FTS|RAM1|ZDO|C10H10O3|ZH2613|22-Jan-201 6|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.4973921328,-1.317800693,0.1 43905145|C,-1.4267454403,1.3916581251,0.0928711894|H,-1.2307318741,2.4 70684206,-0.0177063663|H,-1.3583930714,-2.4090692836,0.0748819251|C,-1 .1492159755,0.8151310436,1.438222148|H,-0.1581757244,1.1815240457,1.82 15800675|H,-1.9293284541,1.2185358042,2.1431704224|C,-1.1892503967,-0. 7061605642,1.4669313956|H,-0.2186621167,-1.1094534571,1.8653080613|H,- 1.989102094,-1.0410971047,2.1854869517|C,1.3234551032,-1.1780695262,0. 0065023339|O,1.7257069959,-2.2605829849,0.4014095928|C,1.3839572656,1. 100216276,-0.0374023215|O,1.844159066,2.1742985529,0.3150899647|O,1.95 97284038,-0.0441750167,0.5506986554|C,-2.3455362344,-0.6549942737,-0.7 425460007|H,-2.9043571034,-1.2114389075,-1.5086820129|C,-2.3091783802, 0.7410216953,-0.7687629469|H,-2.8391465856,1.2966319252,-1.5557245925| C,0.2794956372,-0.7339567371,-0.9566560545|H,-0.0254222381,-1.38388424 15,-1.7802785072|C,0.3164099435,0.6753831311,-0.9832801143|H,0.0450697 064,1.3088256755,-1.8311394459||Version=EM64W-G09RevD.01|State=1-A|HF= -0.0504196|RMSD=9.443e-009|RMSF=3.887e-005|Dipole=-2.0072721,0.0358494 ,-0.8728058|PG=C01 [X(C10H10O3)]||@ LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 1 minutes 42.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 17:34:11 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4973921328,-1.317800693,0.143905145 C,0,-1.4267454403,1.3916581251,0.0928711894 H,0,-1.2307318741,2.470684206,-0.0177063663 H,0,-1.3583930714,-2.4090692836,0.0748819251 C,0,-1.1492159755,0.8151310436,1.438222148 H,0,-0.1581757244,1.1815240457,1.8215800675 H,0,-1.9293284541,1.2185358042,2.1431704224 C,0,-1.1892503967,-0.7061605642,1.4669313956 H,0,-0.2186621167,-1.1094534571,1.8653080613 H,0,-1.989102094,-1.0410971047,2.1854869517 C,0,1.3234551032,-1.1780695262,0.0065023339 O,0,1.7257069959,-2.2605829849,0.4014095928 C,0,1.3839572656,1.100216276,-0.0374023215 O,0,1.844159066,2.1742985529,0.3150899647 O,0,1.9597284038,-0.0441750167,0.5506986554 C,0,-2.3455362344,-0.6549942737,-0.7425460007 H,0,-2.9043571034,-1.2114389075,-1.5086820129 C,0,-2.3091783802,0.7410216953,-0.7687629469 H,0,-2.8391465856,1.2966319252,-1.5557245925 C,0,0.2794956372,-0.7339567371,-0.9566560545 H,0,-0.0254222381,-1.3838842415,-1.7802785072 C,0,0.3164099435,0.6753831311,-0.9832801143 H,0,0.0450697064,1.3088256755,-1.8311394459 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.3944 calculate D2E/DX2 analytically ! ! R4 R(1,20) 2.1701 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(2,22) 2.1702 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.124 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1262 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.5221 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.124 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.2205 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.4095 calculate D2E/DX2 analytically ! ! R16 R(11,20) 1.4882 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.2205 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.4096 calculate D2E/DX2 analytically ! ! R19 R(13,22) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.3967 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0995 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.0926 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.4101 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 115.8486 calculate D2E/DX2 analytically ! ! A2 A(4,1,16) 120.4961 calculate D2E/DX2 analytically ! ! A3 A(4,1,20) 97.5473 calculate D2E/DX2 analytically ! ! A4 A(8,1,16) 119.6834 calculate D2E/DX2 analytically ! ! A5 A(8,1,20) 99.8206 calculate D2E/DX2 analytically ! ! A6 A(16,1,20) 92.7367 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 115.8686 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 120.4852 calculate D2E/DX2 analytically ! ! A9 A(3,2,22) 97.4993 calculate D2E/DX2 analytically ! ! A10 A(5,2,18) 119.692 calculate D2E/DX2 analytically ! ! A11 A(5,2,22) 99.8139 calculate D2E/DX2 analytically ! ! A12 A(18,2,22) 92.7451 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 110.2497 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 107.3148 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 113.511 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 106.2905 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 110.033 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 109.1471 calculate D2E/DX2 analytically ! ! A19 A(1,8,5) 113.5176 calculate D2E/DX2 analytically ! ! A20 A(1,8,9) 110.246 calculate D2E/DX2 analytically ! ! A21 A(1,8,10) 107.3149 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 110.0344 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 109.1457 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 106.2867 calculate D2E/DX2 analytically ! ! A25 A(12,11,15) 116.092 calculate D2E/DX2 analytically ! ! A26 A(12,11,20) 134.8531 calculate D2E/DX2 analytically ! ! A27 A(15,11,20) 109.0546 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 116.0998 calculate D2E/DX2 analytically ! ! A29 A(14,13,22) 134.8486 calculate D2E/DX2 analytically ! ! A30 A(15,13,22) 109.0513 calculate D2E/DX2 analytically ! ! A31 A(11,15,13) 107.9168 calculate D2E/DX2 analytically ! ! A32 A(1,16,17) 120.7669 calculate D2E/DX2 analytically ! ! A33 A(1,16,18) 118.1107 calculate D2E/DX2 analytically ! ! A34 A(17,16,18) 120.3967 calculate D2E/DX2 analytically ! ! A35 A(2,18,16) 118.1143 calculate D2E/DX2 analytically ! ! A36 A(2,18,19) 120.7648 calculate D2E/DX2 analytically ! ! A37 A(16,18,19) 120.3952 calculate D2E/DX2 analytically ! ! A38 A(1,20,11) 99.5478 calculate D2E/DX2 analytically ! ! A39 A(1,20,21) 89.642 calculate D2E/DX2 analytically ! ! A40 A(1,20,22) 107.4521 calculate D2E/DX2 analytically ! ! A41 A(11,20,21) 120.4063 calculate D2E/DX2 analytically ! ! A42 A(11,20,22) 106.985 calculate D2E/DX2 analytically ! ! A43 A(21,20,22) 125.9881 calculate D2E/DX2 analytically ! ! A44 A(2,22,13) 99.6014 calculate D2E/DX2 analytically ! ! A45 A(2,22,20) 107.4269 calculate D2E/DX2 analytically ! ! A46 A(2,22,23) 89.6549 calculate D2E/DX2 analytically ! ! A47 A(13,22,20) 106.9832 calculate D2E/DX2 analytically ! ! A48 A(13,22,23) 120.3883 calculate D2E/DX2 analytically ! ! A49 A(20,22,23) 125.9879 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,5) 169.374 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,9) 45.4058 calculate D2E/DX2 analytically ! ! D3 D(4,1,8,10) -69.9404 calculate D2E/DX2 analytically ! ! D4 D(16,1,8,5) -32.9243 calculate D2E/DX2 analytically ! ! D5 D(16,1,8,9) -156.8925 calculate D2E/DX2 analytically ! ! D6 D(16,1,8,10) 87.7613 calculate D2E/DX2 analytically ! ! D7 D(20,1,8,5) 65.9603 calculate D2E/DX2 analytically ! ! D8 D(20,1,8,9) -58.0079 calculate D2E/DX2 analytically ! ! D9 D(20,1,8,10) -173.3541 calculate D2E/DX2 analytically ! ! D10 D(4,1,16,17) 1.3174 calculate D2E/DX2 analytically ! ! D11 D(4,1,16,18) -168.9609 calculate D2E/DX2 analytically ! ! D12 D(8,1,16,17) -155.3364 calculate D2E/DX2 analytically ! ! D13 D(8,1,16,18) 34.3853 calculate D2E/DX2 analytically ! ! D14 D(20,1,16,17) 101.7314 calculate D2E/DX2 analytically ! ! D15 D(20,1,16,18) -68.5469 calculate D2E/DX2 analytically ! ! D16 D(4,1,20,11) -68.0663 calculate D2E/DX2 analytically ! ! D17 D(4,1,20,21) 52.744 calculate D2E/DX2 analytically ! ! D18 D(4,1,20,22) -179.3752 calculate D2E/DX2 analytically ! ! D19 D(8,1,20,11) 49.9213 calculate D2E/DX2 analytically ! ! D20 D(8,1,20,21) 170.7316 calculate D2E/DX2 analytically ! ! D21 D(8,1,20,22) -61.3877 calculate D2E/DX2 analytically ! ! D22 D(16,1,20,11) 170.6797 calculate D2E/DX2 analytically ! ! D23 D(16,1,20,21) -68.5099 calculate D2E/DX2 analytically ! ! D24 D(16,1,20,22) 59.3708 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) -45.4045 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 69.948 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,8) -169.3688 calculate D2E/DX2 analytically ! ! D28 D(18,2,5,6) 156.8488 calculate D2E/DX2 analytically ! ! D29 D(18,2,5,7) -87.7986 calculate D2E/DX2 analytically ! ! D30 D(18,2,5,8) 32.8845 calculate D2E/DX2 analytically ! ! D31 D(22,2,5,6) 57.9561 calculate D2E/DX2 analytically ! ! D32 D(22,2,5,7) 173.3087 calculate D2E/DX2 analytically ! ! D33 D(22,2,5,8) -66.0082 calculate D2E/DX2 analytically ! ! D34 D(3,2,18,16) 168.9067 calculate D2E/DX2 analytically ! ! D35 D(3,2,18,19) -1.3715 calculate D2E/DX2 analytically ! ! D36 D(5,2,18,16) -34.3854 calculate D2E/DX2 analytically ! ! D37 D(5,2,18,19) 155.3364 calculate D2E/DX2 analytically ! ! D38 D(22,2,18,16) 68.5456 calculate D2E/DX2 analytically ! ! D39 D(22,2,18,19) -101.7326 calculate D2E/DX2 analytically ! ! D40 D(3,2,22,13) 68.0746 calculate D2E/DX2 analytically ! ! D41 D(3,2,22,20) 179.3956 calculate D2E/DX2 analytically ! ! D42 D(3,2,22,23) -52.7249 calculate D2E/DX2 analytically ! ! D43 D(5,2,22,13) -49.9195 calculate D2E/DX2 analytically ! ! D44 D(5,2,22,20) 61.4015 calculate D2E/DX2 analytically ! ! D45 D(5,2,22,23) -170.7189 calculate D2E/DX2 analytically ! ! D46 D(18,2,22,13) -170.6876 calculate D2E/DX2 analytically ! ! D47 D(18,2,22,20) -59.3666 calculate D2E/DX2 analytically ! ! D48 D(18,2,22,23) 68.513 calculate D2E/DX2 analytically ! ! D49 D(2,5,8,1) 0.0277 calculate D2E/DX2 analytically ! ! D50 D(2,5,8,9) 124.1109 calculate D2E/DX2 analytically ! ! D51 D(2,5,8,10) -119.6204 calculate D2E/DX2 analytically ! ! D52 D(6,5,8,1) -124.0543 calculate D2E/DX2 analytically ! ! D53 D(6,5,8,9) 0.0288 calculate D2E/DX2 analytically ! ! D54 D(6,5,8,10) 116.2976 calculate D2E/DX2 analytically ! ! D55 D(7,5,8,1) 119.6723 calculate D2E/DX2 analytically ! ! D56 D(7,5,8,9) -116.2446 calculate D2E/DX2 analytically ! ! D57 D(7,5,8,10) 0.0242 calculate D2E/DX2 analytically ! ! D58 D(12,11,15,13) 178.9143 calculate D2E/DX2 analytically ! ! D59 D(20,11,15,13) -0.931 calculate D2E/DX2 analytically ! ! D60 D(12,11,20,1) 69.0607 calculate D2E/DX2 analytically ! ! D61 D(12,11,20,21) -26.1812 calculate D2E/DX2 analytically ! ! D62 D(12,11,20,22) -179.2627 calculate D2E/DX2 analytically ! ! D63 D(15,11,20,1) -111.1353 calculate D2E/DX2 analytically ! ! D64 D(15,11,20,21) 153.6228 calculate D2E/DX2 analytically ! ! D65 D(15,11,20,22) 0.5413 calculate D2E/DX2 analytically ! ! D66 D(14,13,15,11) -178.8574 calculate D2E/DX2 analytically ! ! D67 D(22,13,15,11) 0.9611 calculate D2E/DX2 analytically ! ! D68 D(14,13,22,2) -69.1828 calculate D2E/DX2 analytically ! ! D69 D(14,13,22,20) 179.1474 calculate D2E/DX2 analytically ! ! D70 D(14,13,22,23) 26.1027 calculate D2E/DX2 analytically ! ! D71 D(15,13,22,2) 111.0472 calculate D2E/DX2 analytically ! ! D72 D(15,13,22,20) -0.6227 calculate D2E/DX2 analytically ! ! D73 D(15,13,22,23) -153.6674 calculate D2E/DX2 analytically ! ! D74 D(1,16,18,2) 0.0076 calculate D2E/DX2 analytically ! ! D75 D(1,16,18,19) 170.3232 calculate D2E/DX2 analytically ! ! D76 D(17,16,18,2) -170.3081 calculate D2E/DX2 analytically ! ! D77 D(17,16,18,19) 0.0075 calculate D2E/DX2 analytically ! ! D78 D(1,20,22,2) -0.0011 calculate D2E/DX2 analytically ! ! D79 D(1,20,22,13) 106.1788 calculate D2E/DX2 analytically ! ! D80 D(1,20,22,23) -102.7193 calculate D2E/DX2 analytically ! ! D81 D(11,20,22,2) -106.1318 calculate D2E/DX2 analytically ! ! D82 D(11,20,22,13) 0.0482 calculate D2E/DX2 analytically ! ! D83 D(11,20,22,23) 151.1501 calculate D2E/DX2 analytically ! ! D84 D(21,20,22,2) 102.7206 calculate D2E/DX2 analytically ! ! D85 D(21,20,22,13) -151.0995 calculate D2E/DX2 analytically ! ! D86 D(21,20,22,23) 0.0024 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.497392 -1.317801 0.143905 2 6 0 -1.426745 1.391658 0.092871 3 1 0 -1.230732 2.470684 -0.017706 4 1 0 -1.358393 -2.409069 0.074882 5 6 0 -1.149216 0.815131 1.438222 6 1 0 -0.158176 1.181524 1.821580 7 1 0 -1.929328 1.218536 2.143170 8 6 0 -1.189250 -0.706161 1.466931 9 1 0 -0.218662 -1.109453 1.865308 10 1 0 -1.989102 -1.041097 2.185487 11 6 0 1.323455 -1.178070 0.006502 12 8 0 1.725707 -2.260583 0.401410 13 6 0 1.383957 1.100216 -0.037402 14 8 0 1.844159 2.174299 0.315090 15 8 0 1.959728 -0.044175 0.550699 16 6 0 -2.345536 -0.654994 -0.742546 17 1 0 -2.904357 -1.211439 -1.508682 18 6 0 -2.309178 0.741022 -0.768763 19 1 0 -2.839147 1.296632 -1.555725 20 6 0 0.279496 -0.733957 -0.956656 21 1 0 -0.025422 -1.383884 -1.780279 22 6 0 0.316410 0.675383 -0.983280 23 1 0 0.045070 1.308826 -1.831139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710860 0.000000 3 H 3.801295 1.102246 0.000000 4 H 1.102249 3.801385 4.882301 0.000000 5 C 2.519103 1.489757 2.206180 3.506839 0.000000 6 H 3.294650 2.154498 2.489033 4.169393 1.123996 7 H 3.258318 2.118086 2.593319 4.214653 1.126172 8 C 1.489783 2.518986 3.506881 2.205971 1.522089 9 H 2.154481 3.294929 4.169822 2.488697 2.179990 10 H 2.118112 3.257850 4.214474 2.593028 2.170114 11 C 2.827646 3.764912 4.453971 2.951668 3.483787 12 O 3.368014 4.834461 5.594737 3.104890 4.335917 13 C 3.765880 2.828773 2.952147 4.455129 2.945455 14 O 4.836324 3.370567 3.107017 5.596544 3.474055 15 O 3.706654 3.706673 4.102029 4.102323 3.345391 16 C 1.394438 2.393927 3.396770 2.172422 2.889325 17 H 2.172995 3.394764 4.310691 2.516346 3.983937 18 C 2.393890 1.394428 2.172295 3.396881 2.494351 19 H 3.394747 2.172965 2.516127 4.310885 3.471516 20 C 2.170124 2.920788 3.664988 2.559834 3.190036 21 H 2.423540 3.629880 4.406487 2.503884 4.056763 22 C 2.921165 2.170194 2.559118 3.665859 2.833948 23 H 3.630311 2.423823 2.503223 4.407422 3.515505 6 7 8 9 10 6 H 0.000000 7 H 1.800492 0.000000 8 C 2.179964 2.170132 0.000000 9 H 2.292193 2.902261 1.124007 0.000000 10 H 2.902544 2.260819 1.126174 1.800457 0.000000 11 C 3.325270 4.570522 2.944357 2.416194 3.967338 12 O 4.173008 5.338285 3.471101 2.692335 4.297660 13 C 2.416733 3.968219 3.485314 3.327362 4.572088 14 O 2.695266 4.300531 4.338820 4.176294 5.341446 15 O 2.757353 4.388071 3.345710 2.758333 4.388582 16 C 3.838240 3.465646 2.494275 3.395737 2.974811 17 H 4.935426 4.493494 3.471480 4.313603 3.809671 18 C 3.395693 2.975174 2.889101 3.838339 3.464966 19 H 4.313588 3.809947 3.983690 4.935550 4.492685 20 C 3.402825 4.277856 2.834037 2.890093 3.887664 21 H 4.424062 5.078474 3.515420 3.661005 4.438563 22 C 2.889403 3.887550 3.190488 3.403880 4.278174 23 H 3.660584 4.438642 4.057214 4.425082 5.078708 11 12 13 14 15 11 C 0.000000 12 O 1.220489 0.000000 13 C 2.279512 3.406511 0.000000 14 O 3.406572 4.437303 1.220528 0.000000 15 O 1.409507 2.233723 1.409612 2.233941 0.000000 16 C 3.781029 4.523447 4.181760 5.164982 4.536616 17 H 4.491246 5.117289 5.089013 6.110464 5.409518 18 C 4.180906 5.163258 3.781952 4.525399 4.536637 19 H 5.088414 6.109177 4.492047 5.118945 5.409620 20 C 1.488208 2.503289 2.330033 3.538850 2.360318 21 H 2.248203 2.931692 3.345852 4.532832 3.342020 22 C 2.330042 3.538839 1.488229 2.503304 2.360371 23 H 3.346019 4.533155 2.248028 2.931223 3.342107 16 17 18 19 20 16 C 0.000000 17 H 1.099489 0.000000 18 C 1.396735 2.171133 0.000000 19 H 2.171118 2.509359 1.099490 0.000000 20 C 2.634933 3.266442 2.985314 3.769364 0.000000 21 H 2.644069 2.896855 3.279319 3.892639 1.092582 22 C 2.985601 3.769547 2.635155 3.266677 1.410075 23 H 3.279729 3.892921 2.644528 2.897362 2.234421 21 22 23 21 H 0.000000 22 C 2.234421 0.000000 23 H 2.694113 1.092584 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 -1.371413 -1.354568 0.133122 2 6 0 -1.369400 1.356291 0.135173 3 1 0 -1.209026 2.441909 0.031926 4 1 0 -1.213018 -2.440390 0.028942 5 6 0 -0.965224 0.760680 1.439498 6 1 0 0.045821 1.144512 1.745811 7 1 0 -1.692054 1.130227 2.216297 8 6 0 -0.966716 -0.761408 1.438433 9 1 0 0.043420 -1.147680 1.744715 10 1 0 -1.694606 -1.130590 2.214415 11 6 0 1.423525 -1.140602 -0.238528 12 8 0 1.883290 -2.220104 0.097458 13 6 0 1.426227 1.138908 -0.237885 14 8 0 1.889153 2.217195 0.097801 15 8 0 2.076684 -0.001830 0.274590 16 6 0 -2.307107 -0.696221 -0.664068 17 1 0 -2.915584 -1.251516 -1.392271 18 6 0 -2.306106 0.700514 -0.662930 19 1 0 -2.913889 1.257842 -1.390159 20 6 0 0.291439 -0.704301 -1.100376 21 1 0 -0.066787 -1.345456 -1.909282 22 6 0 0.292645 0.705773 -1.099402 23 1 0 -0.064519 1.348655 -1.907410 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201328 0.8808932 0.6754709 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5678343330 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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\exo\TS_exo_Berny_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504195937125E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.56D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.09D-04 Max=5.66D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.47D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.60D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.79D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.78D-09 Max=1.11D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.86D-09 Max=2.06D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55561 -1.45669 -1.44459 -1.36913 -1.23240 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97163 -0.89234 -0.86948 Alpha occ. eigenvalues -- -0.83230 -0.81028 -0.67969 -0.66426 -0.65438 Alpha occ. eigenvalues -- -0.64683 -0.63204 -0.59050 -0.58331 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54826 -0.54277 -0.52983 -0.52326 Alpha occ. eigenvalues -- -0.48023 -0.46964 -0.45538 -0.45530 -0.44546 Alpha occ. eigenvalues -- -0.43245 -0.42543 -0.36669 -0.34277 Alpha virt. eigenvalues -- -0.04042 -0.02011 0.03383 0.05261 0.06309 Alpha virt. eigenvalues -- 0.06704 0.09317 0.10606 0.11563 0.11890 Alpha virt. eigenvalues -- 0.12345 0.12753 0.13247 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14739 0.15450 0.15533 0.15769 Alpha virt. eigenvalues -- 0.15895 0.16387 0.17565 0.18170 0.19090 Alpha virt. eigenvalues -- 0.19533 0.22628 0.22981 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080728 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080615 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861891 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861863 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151502 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892508 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897096 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151561 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892471 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897104 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.677318 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263301 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.677337 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.263245 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264510 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.148889 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.859917 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.149012 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.859921 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205144 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.829382 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 4.205281 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829402 Mulliken charges: 1 1 C -0.080728 2 C -0.080615 3 H 0.138109 4 H 0.138137 5 C -0.151502 6 H 0.107492 7 H 0.102904 8 C -0.151561 9 H 0.107529 10 H 0.102896 11 C 0.322682 12 O -0.263301 13 C 0.322663 14 O -0.263245 15 O -0.264510 16 C -0.148889 17 H 0.140083 18 C -0.149012 19 H 0.140079 20 C -0.205144 21 H 0.170618 22 C -0.205281 23 H 0.170598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057408 2 C 0.057494 5 C 0.058894 8 C 0.058864 11 C 0.322682 12 O -0.263301 13 C 0.322663 14 O -0.263245 15 O -0.264510 16 C -0.008807 18 C -0.008933 20 C -0.034527 22 C -0.034683 APT charges: 1 1 C -0.119325 2 C -0.118956 3 H 0.098319 4 H 0.098364 5 C -0.063224 6 H 0.057093 7 H 0.058156 8 C -0.063242 9 H 0.057145 10 H 0.058134 11 C 1.154829 12 O -0.718138 13 C 1.155218 14 O -0.718334 15 O -0.819673 16 C -0.156930 17 H 0.140652 18 C -0.157291 19 H 0.140650 20 C -0.135982 21 H 0.094455 22 C -0.136399 23 H 0.094460 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020961 2 C -0.020637 5 C 0.052025 8 C 0.052038 11 C 1.154829 12 O -0.718138 13 C 1.155218 14 O -0.718334 15 O -0.819673 16 C -0.016278 18 C -0.016641 20 C -0.041528 22 C -0.041939 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2725 Y= 0.0051 Z= -1.7779 Tot= 5.5642 N-N= 4.705678343330D+02 E-N=-8.432863031415D+02 KE=-4.715081592465D+01 Exact polarizability: 112.819 0.036 122.723 7.050 0.004 70.270 Approx polarizability: 87.624 0.050 117.845 8.086 0.010 51.679 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.4965 -3.4047 -2.7870 -0.8697 -0.0047 0.1669 Low frequencies --- 1.5731 60.8163 123.8211 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3227620 16.5341781 8.9900748 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.4965 60.8160 123.8211 Red. masses -- 7.0454 4.4910 7.1626 Frc consts -- 2.7403 0.0098 0.0647 IR Inten -- 96.6721 0.5529 0.0424 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 2 6 0.32 -0.07 -0.16 -0.09 0.04 -0.12 0.15 0.06 -0.03 3 1 0.04 -0.02 -0.05 -0.16 0.04 -0.22 0.30 0.04 -0.05 4 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 5 6 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 6 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 7 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 8 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 9 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 10 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 11 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 12 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 13 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 14 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 15 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 17 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 18 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 19 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 20 6 -0.25 -0.13 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 21 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 22 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 23 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.1603 167.3296 218.9466 Red. masses -- 8.3725 14.3708 4.4265 Frc consts -- 0.0955 0.2371 0.1250 IR Inten -- 4.1599 0.3589 0.2156 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 -0.08 0.00 0.00 0.19 0.11 -0.15 2 6 0.17 0.00 -0.02 -0.08 0.00 0.00 -0.19 0.11 0.15 3 1 0.18 -0.01 -0.04 -0.08 0.00 0.01 -0.17 0.10 0.16 4 1 0.18 0.00 -0.04 -0.08 0.00 0.01 0.17 0.10 -0.16 5 6 0.24 0.00 -0.04 -0.10 0.00 0.01 -0.14 0.04 0.10 6 1 0.24 0.01 -0.05 -0.10 0.00 0.00 -0.22 0.20 0.16 7 1 0.26 -0.01 -0.02 -0.10 0.00 0.00 -0.24 -0.18 0.11 8 6 0.24 0.00 -0.04 -0.10 0.00 0.01 0.14 0.04 -0.10 9 1 0.24 -0.01 -0.05 -0.10 0.00 0.00 0.22 0.20 -0.16 10 1 0.26 0.01 -0.02 -0.10 0.00 0.00 0.24 -0.19 -0.11 11 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 0.04 -0.07 0.03 12 8 -0.29 -0.01 0.19 -0.14 0.00 0.29 0.04 -0.05 0.08 13 6 -0.11 0.00 -0.03 0.11 0.00 -0.06 -0.04 -0.07 -0.03 14 8 -0.29 0.01 0.19 -0.14 0.00 0.29 -0.04 -0.05 -0.08 15 8 -0.14 0.00 0.00 0.52 0.00 -0.59 0.00 -0.04 0.00 16 6 0.10 0.00 0.06 -0.05 0.00 -0.03 0.08 0.09 -0.07 17 1 0.04 0.00 0.10 -0.03 0.00 -0.05 0.13 0.09 -0.10 18 6 0.10 0.00 0.06 -0.05 0.00 -0.03 -0.08 0.09 0.07 19 1 0.04 0.00 0.10 -0.03 0.00 -0.05 -0.13 0.09 0.10 20 6 0.03 0.00 -0.20 -0.01 0.00 0.09 0.01 -0.10 0.00 21 1 0.04 -0.01 -0.20 -0.05 0.00 0.10 0.15 -0.09 -0.07 22 6 0.03 0.00 -0.20 -0.01 0.00 0.09 -0.01 -0.10 0.00 23 1 0.04 0.01 -0.20 -0.05 0.00 0.10 -0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.7706 257.7916 359.4437 Red. masses -- 3.8326 1.9125 3.0036 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3474 0.1319 2.8265 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 2 6 0.07 0.00 0.10 -0.09 0.03 0.03 0.10 -0.03 -0.04 3 1 0.09 0.00 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 4 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 5 6 -0.13 0.00 0.16 0.13 0.04 -0.03 -0.14 0.00 0.05 6 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 7 1 -0.23 0.01 0.05 0.40 0.20 0.14 -0.33 0.01 -0.12 8 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 9 1 -0.15 0.01 0.26 -0.27 -0.11 0.29 -0.20 0.00 0.24 10 1 -0.23 -0.01 0.05 -0.41 0.21 -0.14 -0.33 -0.01 -0.12 11 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.06 12 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 13 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 14 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 15 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 16 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 17 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 18 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 19 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 20 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 21 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 22 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.14 23 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.6083 446.3769 500.8502 Red. masses -- 11.0180 7.0476 2.1241 Frc consts -- 0.9905 0.8274 0.3139 IR Inten -- 19.5704 0.0281 0.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.05 0.10 0.01 -0.05 0.08 0.03 -0.07 2 6 -0.04 0.01 0.05 -0.10 0.01 0.05 -0.08 0.03 0.07 3 1 -0.12 0.03 0.10 -0.01 -0.01 0.05 -0.10 0.03 0.08 4 1 -0.12 -0.03 0.10 0.01 -0.01 -0.05 0.10 0.03 -0.08 5 6 0.03 0.00 0.02 -0.05 -0.07 0.00 0.02 0.00 0.02 6 1 0.06 -0.01 -0.05 -0.05 -0.03 -0.05 0.08 -0.04 -0.11 7 1 0.10 0.01 0.08 -0.04 -0.14 0.04 0.17 0.01 0.16 8 6 0.03 0.00 0.02 0.05 -0.07 0.00 -0.02 0.00 -0.02 9 1 0.06 0.01 -0.05 0.05 -0.03 0.05 -0.08 -0.04 0.11 10 1 0.10 -0.01 0.08 0.04 -0.14 -0.04 -0.17 0.01 -0.16 11 6 -0.13 -0.01 -0.12 -0.14 0.07 0.26 0.01 -0.02 -0.04 12 8 0.31 0.28 0.25 -0.03 -0.01 -0.15 0.02 0.01 0.03 13 6 -0.13 0.01 -0.12 0.14 0.07 -0.26 -0.01 -0.02 0.04 14 8 0.30 -0.28 0.25 0.02 0.00 0.15 -0.02 0.01 -0.03 15 8 -0.24 0.00 -0.16 0.00 0.06 0.00 0.00 -0.02 0.00 16 6 0.06 0.00 -0.06 -0.04 0.00 0.06 -0.13 -0.02 0.13 17 1 0.15 0.00 -0.14 -0.14 -0.04 0.18 -0.42 -0.06 0.40 18 6 0.06 0.00 -0.06 0.04 0.00 -0.06 0.13 -0.02 -0.13 19 1 0.15 0.00 -0.14 0.14 -0.04 -0.18 0.42 -0.06 -0.40 20 6 -0.16 -0.02 -0.10 -0.21 -0.02 0.29 0.00 0.01 -0.04 21 1 -0.20 0.02 -0.12 -0.10 -0.17 0.34 0.02 0.07 -0.09 22 6 -0.16 0.02 -0.10 0.21 -0.02 -0.29 0.00 0.01 0.04 23 1 -0.20 -0.02 -0.12 0.10 -0.17 -0.34 -0.02 0.07 0.09 13 14 15 A A A Frequencies -- 554.9243 581.9396 601.5438 Red. masses -- 6.2293 5.5732 5.5640 Frc consts -- 1.1302 1.1120 1.1862 IR Inten -- 17.4820 0.4706 1.3415 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 2 6 0.01 0.00 0.03 0.10 -0.07 0.12 -0.04 -0.31 0.04 3 1 0.01 -0.01 -0.02 -0.01 -0.07 -0.10 -0.03 -0.30 0.06 4 1 -0.01 -0.01 0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 5 6 0.02 0.05 0.05 0.05 0.21 0.21 0.05 -0.03 0.18 6 1 0.03 0.02 0.04 0.02 0.19 0.32 0.12 0.02 -0.08 7 1 0.05 0.05 0.08 -0.01 0.14 0.19 0.22 0.13 0.24 8 6 -0.02 0.05 -0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 9 1 -0.03 0.02 -0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 10 1 -0.05 0.05 -0.07 0.01 0.14 -0.19 0.22 -0.13 0.24 11 6 0.23 0.13 0.06 -0.07 -0.01 0.03 0.09 0.00 -0.09 12 8 -0.18 -0.10 -0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 13 6 -0.23 0.13 -0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 14 8 0.18 -0.10 0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 15 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 16 6 -0.05 -0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 17 1 -0.15 0.00 0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 18 6 0.05 -0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 19 1 0.15 0.00 -0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 20 6 0.19 -0.14 0.01 -0.05 0.01 0.02 0.04 -0.01 -0.04 21 1 0.35 -0.34 0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 22 6 -0.19 -0.14 -0.01 0.05 0.01 -0.02 0.04 0.01 -0.04 23 1 -0.35 -0.34 -0.10 0.04 0.03 0.00 0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.1388 698.1732 734.4999 Red. masses -- 6.7816 12.1785 6.0576 Frc consts -- 1.8159 3.4976 1.9254 IR Inten -- 9.2523 0.8857 4.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.02 0.01 -0.02 0.00 -0.04 0.00 0.02 2 6 0.02 -0.13 -0.02 0.01 0.02 0.00 0.04 0.00 -0.02 3 1 0.23 -0.17 -0.13 0.01 0.02 0.01 -0.12 0.04 0.10 4 1 0.23 0.17 -0.13 0.01 -0.02 0.01 0.12 0.04 -0.10 5 6 0.06 -0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 -0.01 6 1 -0.02 0.09 0.14 0.00 0.00 0.00 -0.01 0.01 -0.01 7 1 -0.05 -0.02 -0.04 -0.01 0.00 -0.01 -0.04 0.00 -0.04 8 6 0.06 0.01 0.04 0.00 0.00 -0.01 0.01 0.00 0.01 9 1 -0.02 -0.09 0.14 0.00 0.00 0.00 0.01 0.01 0.01 10 1 -0.05 0.02 -0.04 -0.01 0.00 -0.01 0.04 0.00 0.04 11 6 -0.27 0.03 0.32 0.06 0.39 -0.05 -0.09 -0.06 0.30 12 8 0.05 0.05 -0.08 -0.13 0.38 -0.07 0.09 -0.11 -0.02 13 6 -0.27 -0.03 0.32 0.06 -0.39 -0.05 0.09 -0.06 -0.30 14 8 0.05 -0.05 -0.08 -0.13 -0.37 -0.07 -0.09 -0.11 0.02 15 8 0.13 0.00 -0.16 0.31 0.00 0.27 0.00 -0.03 0.00 16 6 -0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 0.01 17 1 0.06 -0.06 -0.07 0.02 0.01 -0.01 -0.03 0.00 0.03 18 6 -0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 -0.01 19 1 0.07 0.06 -0.07 0.02 -0.01 -0.01 0.03 0.00 -0.03 20 6 0.05 0.03 -0.09 -0.11 0.03 -0.05 0.23 0.20 -0.07 21 1 0.29 -0.08 -0.12 0.01 -0.25 0.13 0.42 0.22 -0.16 22 6 0.05 -0.03 -0.09 -0.11 -0.03 -0.05 -0.23 0.20 0.07 23 1 0.29 0.08 -0.12 0.01 0.25 0.13 -0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.4611 802.5094 819.7899 Red. masses -- 5.8306 1.1459 1.2139 Frc consts -- 2.0445 0.4348 0.4807 IR Inten -- 7.6097 72.0876 0.3627 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 2 6 -0.02 -0.03 0.00 0.01 -0.01 -0.01 0.01 0.03 0.00 3 1 0.19 -0.06 -0.10 0.40 -0.09 -0.26 0.03 0.03 -0.01 4 1 -0.19 -0.06 0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 5 6 -0.02 0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 6 1 0.01 0.03 -0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 7 1 0.05 0.01 0.06 0.06 0.03 0.03 0.32 0.26 0.24 8 6 0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 9 1 -0.01 0.03 0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 10 1 -0.05 0.02 -0.06 0.06 -0.03 0.03 0.31 -0.26 0.24 11 6 -0.25 0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 12 8 -0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.25 0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 14 8 0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 16 6 0.04 0.03 0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 17 1 -0.01 0.01 0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 18 6 -0.04 0.03 -0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 19 1 0.01 0.01 -0.07 0.33 -0.06 -0.32 -0.05 -0.03 0.04 20 6 0.02 -0.24 -0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 21 1 0.24 -0.22 -0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 22 6 -0.02 -0.24 0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 23 1 -0.23 -0.22 0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 22 23 24 A A A Frequencies -- 877.6919 891.9101 971.0849 Red. masses -- 1.5103 1.1531 1.4834 Frc consts -- 0.6855 0.5405 0.8242 IR Inten -- 1.2911 13.6175 1.0209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 2 6 0.03 0.08 -0.01 -0.01 0.02 0.01 0.01 -0.05 -0.01 3 1 -0.51 0.18 0.28 -0.24 0.06 0.09 -0.18 -0.01 0.15 4 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 5 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 6 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 7 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 8 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 9 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 10 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 11 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.00 12 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 14 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 17 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 18 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 19 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 20 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 21 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 22 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 23 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 25 26 27 A A A Frequencies -- 976.7658 984.8404 996.9191 Red. masses -- 1.3220 1.4602 2.0546 Frc consts -- 0.7431 0.8344 1.2031 IR Inten -- 0.0534 2.7435 0.1065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 0.01 0.01 -0.01 0.02 0.14 -0.01 2 6 -0.07 0.04 0.03 -0.01 0.01 0.01 -0.02 0.14 0.01 3 1 0.37 -0.06 -0.28 0.15 -0.03 -0.07 0.34 0.05 -0.28 4 1 0.37 0.05 -0.28 -0.15 -0.03 0.07 -0.34 0.05 0.28 5 6 0.03 0.03 0.03 -0.01 0.00 0.00 -0.06 -0.05 -0.03 6 1 -0.04 0.17 0.05 0.00 0.00 -0.04 0.02 -0.11 -0.18 7 1 -0.03 -0.15 0.06 0.03 0.01 0.04 0.08 -0.14 0.13 8 6 0.03 -0.03 0.03 0.01 0.00 0.00 0.06 -0.05 0.03 9 1 -0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 -0.11 0.18 10 1 -0.03 0.15 0.06 -0.03 0.01 -0.04 -0.08 -0.14 -0.13 11 6 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 0.01 12 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 -0.01 14 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 0.00 -0.05 -0.10 -0.01 0.09 -0.07 -0.07 -0.07 17 1 -0.20 0.00 0.14 0.41 0.04 -0.39 0.02 -0.11 -0.11 18 6 0.02 0.00 -0.05 0.10 -0.01 -0.09 0.07 -0.07 0.07 19 1 -0.20 0.00 0.13 -0.41 0.04 0.39 -0.02 -0.11 0.11 20 6 -0.01 0.00 0.03 -0.04 0.00 0.01 0.05 0.01 -0.04 21 1 0.26 0.17 -0.23 0.24 0.13 -0.22 -0.28 -0.11 0.22 22 6 -0.01 0.00 0.03 0.04 0.00 -0.01 -0.05 0.01 0.04 23 1 0.26 -0.17 -0.23 -0.24 0.13 0.22 0.28 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1215 1063.8738 1069.0641 Red. masses -- 1.6383 2.0727 2.1163 Frc consts -- 1.0828 1.3822 1.4251 IR Inten -- 0.0586 1.9116 18.8391 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 -0.01 -0.02 0.00 2 6 -0.06 0.03 0.03 0.01 0.06 -0.07 0.01 -0.02 0.00 3 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 -0.06 0.00 0.06 4 1 -0.16 -0.03 0.17 -0.31 -0.08 -0.41 0.06 0.00 -0.06 5 6 0.13 0.00 0.02 0.03 0.14 0.12 -0.03 0.00 -0.02 6 1 0.01 -0.11 0.45 0.01 0.18 0.08 -0.01 0.07 -0.13 7 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 0.03 0.04 0.02 8 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 0.03 0.00 0.02 9 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 0.01 0.07 0.14 10 1 0.21 -0.04 0.24 0.04 -0.18 0.08 -0.03 0.04 -0.02 11 6 0.00 0.00 0.02 0.00 -0.01 0.01 0.03 -0.03 0.05 12 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 13 6 0.00 0.00 -0.03 0.00 0.01 0.01 -0.03 -0.03 -0.05 14 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 15 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 0.18 0.00 16 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 -0.02 17 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 -0.08 0.08 -0.02 18 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 0.02 19 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 0.08 0.08 0.02 20 6 0.00 0.00 -0.04 -0.01 -0.01 -0.04 -0.08 -0.03 -0.08 21 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 -0.46 0.38 -0.23 22 6 0.00 0.00 0.04 -0.01 0.01 -0.03 0.08 -0.03 0.08 23 1 0.22 0.03 -0.04 -0.12 0.17 0.15 0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9945 1099.6338 1101.8645 Red. masses -- 1.1735 5.1350 1.6997 Frc consts -- 0.8305 3.6584 1.2158 IR Inten -- 3.2215 2.8476 9.3865 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.02 0.02 -0.06 0.08 0.08 2 6 0.01 -0.01 -0.02 -0.01 0.02 0.02 0.06 0.08 -0.08 3 1 -0.13 0.01 -0.04 0.15 0.00 0.09 -0.15 0.11 -0.02 4 1 -0.13 -0.01 -0.04 0.15 0.00 0.09 0.15 0.11 0.02 5 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.10 6 1 0.02 -0.03 0.03 -0.01 0.00 -0.01 0.07 -0.26 0.12 7 1 -0.01 0.11 -0.05 0.00 -0.10 0.04 0.12 -0.17 0.27 8 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.01 -0.10 9 1 0.02 0.03 0.03 -0.01 0.00 0.00 -0.07 -0.26 -0.12 10 1 0.00 -0.11 -0.04 0.00 0.10 0.04 -0.12 -0.17 -0.27 11 6 -0.03 0.00 0.00 0.01 -0.07 0.04 0.00 -0.01 0.00 12 8 -0.01 0.03 -0.01 0.06 -0.13 0.04 0.00 -0.01 0.00 13 6 -0.03 0.00 0.00 0.01 0.07 0.04 0.00 -0.01 0.00 14 8 -0.01 -0.03 -0.01 0.07 0.13 0.04 0.00 -0.01 0.00 15 8 0.02 0.00 0.01 0.23 0.00 0.17 0.00 0.03 0.00 16 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 0.01 17 1 0.01 0.01 -0.01 -0.02 -0.02 0.01 0.15 -0.36 0.20 18 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 -0.01 19 1 0.01 0.00 -0.01 -0.01 0.03 0.02 -0.15 -0.36 -0.20 20 6 0.05 0.03 0.03 -0.23 -0.01 -0.20 -0.04 -0.02 0.01 21 1 -0.32 0.56 -0.22 -0.36 0.23 -0.33 0.11 0.10 -0.15 22 6 0.05 -0.03 0.03 -0.23 0.01 -0.20 0.04 -0.02 -0.01 23 1 -0.32 -0.56 -0.22 -0.36 -0.22 -0.33 -0.12 0.09 0.14 34 35 36 A A A Frequencies -- 1160.6097 1167.4858 1182.3318 Red. masses -- 1.1604 1.1564 1.2245 Frc consts -- 0.9209 0.9286 1.0085 IR Inten -- 1.3358 3.1919 0.6721 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 0.02 -0.04 -0.04 2 6 -0.03 0.03 0.01 -0.01 0.00 0.01 0.02 0.04 -0.04 3 1 0.12 0.02 0.08 0.06 0.00 0.12 0.20 0.05 0.38 4 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 0.20 -0.06 0.38 5 6 0.05 0.00 0.02 -0.08 0.00 0.02 0.01 -0.02 0.05 6 1 0.09 -0.35 0.30 0.07 -0.41 0.07 -0.02 0.08 0.01 7 1 -0.09 0.39 -0.29 -0.01 0.51 -0.17 0.05 -0.10 0.12 8 6 0.05 0.00 0.02 0.08 0.00 -0.02 0.01 0.02 0.05 9 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 -0.02 -0.08 0.01 10 1 -0.09 -0.38 -0.29 0.02 0.51 0.18 0.05 0.10 0.12 11 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 16 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 -0.04 -0.02 -0.03 17 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 -0.21 0.41 -0.22 18 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.02 -0.03 19 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 -0.21 -0.41 -0.22 20 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 21 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 -0.08 0.03 0.02 22 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 23 1 0.09 0.03 -0.01 0.02 0.00 -0.01 -0.08 -0.03 0.02 37 38 39 A A A Frequencies -- 1198.8057 1203.1101 1208.4893 Red. masses -- 1.4457 1.5018 2.0925 Frc consts -- 1.2242 1.2808 1.8006 IR Inten -- 87.1066 0.8582 167.9526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.09 0.02 -0.02 0.01 -0.01 2 6 -0.01 -0.01 -0.02 -0.03 -0.09 0.02 0.02 0.01 0.01 3 1 -0.31 -0.01 -0.47 -0.11 -0.10 -0.21 0.24 0.01 0.41 4 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 -0.24 0.02 -0.41 5 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 6 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 -0.03 0.19 -0.07 7 1 0.00 -0.04 0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 8 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 0.01 0.01 9 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 0.04 0.19 0.07 10 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 11 6 0.05 0.06 0.05 0.00 0.00 0.00 0.08 0.10 0.08 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 13 6 -0.05 0.06 -0.05 0.00 0.00 0.00 -0.08 0.10 -0.08 14 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 15 8 0.00 -0.11 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 16 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 17 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 0.10 -0.25 0.09 18 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 19 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 -0.10 -0.25 -0.09 20 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 21 1 -0.11 0.12 -0.07 0.07 -0.01 -0.03 -0.21 0.21 -0.12 22 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 23 1 0.11 0.12 0.07 0.07 0.01 -0.03 0.21 0.21 0.12 40 41 42 A A A Frequencies -- 1242.7332 1303.9494 1335.8696 Red. masses -- 1.1073 2.6347 1.3208 Frc consts -- 1.0075 2.6394 1.3887 IR Inten -- 3.2026 0.0602 0.0015 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 2 6 -0.01 -0.02 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.07 3 1 0.12 -0.01 0.23 0.03 0.00 0.00 0.20 0.02 0.31 4 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 5 6 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 6 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 7 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 8 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 9 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 10 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 11 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 17 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 18 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 19 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 20 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 21 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 22 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 23 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.7078 1401.5071 1409.3636 Red. masses -- 8.1401 1.1166 3.5043 Frc consts -- 9.2891 1.2923 4.1010 IR Inten -- 220.5324 5.3812 1.5342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 2 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 -0.01 -0.09 0.04 3 1 -0.01 -0.01 -0.02 0.00 0.02 -0.01 0.14 -0.07 0.35 4 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 5 6 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 6 1 -0.06 0.04 0.13 -0.23 0.24 0.40 0.05 -0.27 0.27 7 1 0.10 0.08 0.05 0.35 0.25 0.19 0.07 -0.19 0.18 8 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 9 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 10 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 11 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 14 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 17 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 18 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 19 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 20 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 22 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 46 47 48 A A A Frequencies -- 1415.1746 1442.3772 1470.7984 Red. masses -- 1.1213 2.2878 6.0505 Frc consts -- 1.3231 2.8043 7.7116 IR Inten -- 3.2241 2.8767 95.5020 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.07 0.08 -0.02 0.06 -0.18 2 6 0.00 -0.01 0.00 -0.02 0.08 -0.08 -0.02 -0.06 -0.18 3 1 0.00 -0.01 -0.01 0.05 0.07 0.02 -0.13 -0.01 0.11 4 1 0.00 0.01 -0.01 -0.05 0.07 -0.02 -0.13 0.01 0.11 5 6 -0.01 -0.04 -0.05 0.05 -0.10 0.17 0.00 0.01 0.06 6 1 -0.23 0.23 0.40 0.02 0.33 -0.32 0.02 -0.11 0.08 7 1 0.35 0.25 0.19 -0.15 0.28 -0.23 0.04 -0.19 0.17 8 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 -0.01 0.06 9 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 0.02 0.11 0.08 10 1 0.35 -0.26 0.19 0.15 0.28 0.23 0.04 0.19 0.17 11 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 -0.03 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 13 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 -0.03 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 15 8 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 0.01 0.01 0.03 -0.05 0.02 0.07 -0.15 0.06 17 1 0.01 0.00 0.01 -0.11 0.23 -0.07 -0.01 -0.06 0.06 18 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 0.07 0.15 0.06 19 1 0.01 0.00 0.01 0.11 0.23 0.07 -0.01 0.06 0.06 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 0.03 21 1 0.02 -0.01 0.01 0.02 0.00 -0.01 0.37 0.07 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 0.03 23 1 0.02 0.01 0.01 -0.02 0.00 0.01 0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1163 1665.6867 1691.5934 Red. masses -- 4.5791 9.5860 8.3896 Frc consts -- 6.4327 15.6701 14.1444 IR Inten -- 1.8846 14.2809 17.1286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 2 6 -0.17 -0.01 -0.22 0.11 0.12 0.16 -0.26 -0.13 -0.31 3 1 0.25 -0.05 0.29 0.10 0.10 0.08 0.04 -0.15 0.13 4 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 5 6 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 6 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 7 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 8 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 9 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 10 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 11 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 17 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 18 6 0.09 -0.24 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 19 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 20 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 21 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 22 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 23 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.7772 2176.1673 2980.7623 Red. masses -- 13.1567 12.8711 1.0869 Frc consts -- 34.1452 35.9130 5.6899 IR Inten -- 632.3044 202.5156 0.0438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 6 1 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.40 0.16 0.14 7 1 0.00 0.00 -0.01 0.00 -0.01 0.00 0.34 -0.18 -0.38 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 9 1 0.01 0.00 0.01 0.01 0.01 0.00 -0.40 0.16 -0.14 10 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.34 -0.18 0.38 11 6 -0.26 0.49 -0.19 -0.23 0.53 -0.17 0.00 0.00 0.00 12 8 0.15 -0.34 0.11 0.14 -0.31 0.10 0.00 0.00 0.00 13 6 0.26 0.49 0.19 -0.23 -0.53 -0.17 0.00 0.00 0.00 14 8 -0.15 -0.34 -0.11 0.14 0.31 0.10 0.00 0.00 0.00 15 8 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.03 -0.04 0.03 0.05 0.01 0.04 0.00 0.00 0.00 21 1 0.00 0.02 -0.03 0.02 0.07 0.04 0.00 0.00 0.00 22 6 -0.03 -0.04 -0.03 0.05 -0.01 0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4365 3071.9814 3073.2154 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8264 5.8522 IR Inten -- 17.1042 11.7190 4.7092 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 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 6 1 -0.38 -0.16 -0.14 0.50 0.18 0.13 0.50 0.18 0.13 7 1 -0.34 0.19 0.39 -0.29 0.13 0.29 -0.31 0.14 0.31 8 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 9 1 -0.38 0.16 -0.13 0.51 -0.18 0.14 -0.49 0.17 -0.13 10 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.30 0.14 -0.30 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2162 3166.3826 3186.6411 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3685 6.3681 6.4457 IR Inten -- 57.6642 4.6804 32.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 2 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 0.01 0.00 3 1 0.10 0.68 -0.07 0.10 0.68 -0.07 -0.02 -0.11 0.01 4 1 -0.10 0.69 0.07 0.10 -0.67 -0.07 0.02 -0.11 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.03 0.03 0.04 17 1 -0.06 -0.06 -0.07 0.08 0.08 0.10 -0.39 -0.35 -0.46 18 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.03 0.03 -0.04 19 1 0.06 -0.06 0.07 0.08 -0.08 0.10 0.39 -0.35 0.46 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8430 3224.4841 3230.5816 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6196 6.6847 IR Inten -- 59.2126 46.3241 82.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.02 -0.14 0.01 0.00 0.02 0.00 0.00 0.02 0.00 4 1 -0.02 0.14 0.01 0.00 0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.38 0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 -0.01 18 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 0.01 -0.01 20 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 0.02 0.04 0.04 21 1 -0.01 -0.02 -0.02 0.24 0.41 0.52 -0.23 -0.41 -0.52 22 6 0.00 0.00 0.00 0.02 -0.04 0.04 0.02 -0.04 0.04 23 1 -0.01 0.02 -0.02 -0.24 0.42 -0.52 -0.23 0.41 -0.52 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.135112048.762822671.82686 X 1.00000 0.00000 0.00254 Y 0.00000 1.00000 -0.00003 Z -0.00254 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22013 0.88089 0.67547 1 imaginary frequencies ignored. Zero-point vibrational energy 486508.4 (Joules/Mol) 116.27830 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.15 200.22 240.75 315.01 (Kelvin) 337.78 370.90 517.16 562.00 642.24 720.61 798.41 837.28 865.49 969.93 1004.51 1056.78 1109.96 1154.63 1179.49 1262.80 1283.26 1397.17 1405.35 1416.96 1434.34 1523.84 1530.68 1538.14 1576.89 1582.13 1585.34 1669.86 1679.75 1701.11 1724.81 1731.00 1738.74 1788.01 1876.09 1922.02 2002.35 2016.45 2027.76 2036.12 2075.26 2116.15 2221.64 2396.55 2433.82 3019.67 3131.02 4288.65 4321.27 4419.89 4421.67 4554.03 4555.71 4584.86 4599.54 4639.31 4648.08 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149536 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.242 98.310 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.280 26.401 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.040 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.883 2.465 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.807 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165265D-68 -68.781819 -158.375991 Total V=0 0.282272D+17 16.450669 37.879064 Vib (Bot) 0.173726D-82 -82.760135 -190.562253 Vib (Bot) 1 0.339521D+01 0.530867 1.222366 Vib (Bot) 2 0.164894D+01 0.217206 0.500135 Vib (Bot) 3 0.146149D+01 0.164796 0.379458 Vib (Bot) 4 0.120541D+01 0.081134 0.186817 Vib (Bot) 5 0.903832D+00 -0.043912 -0.101112 Vib (Bot) 6 0.837174D+00 -0.077184 -0.177724 Vib (Bot) 7 0.754260D+00 -0.122479 -0.282018 Vib (Bot) 8 0.510117D+00 -0.292330 -0.673114 Vib (Bot) 9 0.459419D+00 -0.337791 -0.777792 Vib (Bot) 10 0.385303D+00 -0.414197 -0.953724 Vib (Bot) 11 0.327901D+00 -0.484258 -1.115045 Vib (Bot) 12 0.281462D+00 -0.550581 -1.267759 Vib (Bot) 13 0.261343D+00 -0.582789 -1.341920 Vib (Bot) 14 0.247833D+00 -0.605840 -1.394999 Vib (V=0) 0.296724D+03 2.472353 5.692802 Vib (V=0) 1 0.393183D+01 0.594595 1.369105 Vib (V=0) 2 0.222308D+01 0.346956 0.798895 Vib (V=0) 3 0.204465D+01 0.310620 0.715229 Vib (V=0) 4 0.180499D+01 0.256475 0.590557 Vib (V=0) 5 0.153291D+01 0.185518 0.427171 Vib (V=0) 6 0.147512D+01 0.168827 0.388740 Vib (V=0) 7 0.140494D+01 0.147656 0.339992 Vib (V=0) 8 0.121430D+01 0.084325 0.194165 Vib (V=0) 9 0.117902D+01 0.071521 0.164682 Vib (V=0) 10 0.113124D+01 0.053553 0.123311 Vib (V=0) 11 0.109793D+01 0.040574 0.093425 Vib (V=0) 12 0.107378D+01 0.030914 0.071183 Vib (V=0) 13 0.106418D+01 0.027016 0.062206 Vib (V=0) 14 0.105805D+01 0.024507 0.056429 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101859D+07 6.008000 13.833932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022389 0.000017880 0.000003176 2 6 0.000083220 0.000004786 -0.000051704 3 1 -0.000043709 0.000011729 0.000029171 4 1 -0.000015426 0.000000987 -0.000016958 5 6 -0.000021628 -0.000001646 -0.000010435 6 1 0.000009209 -0.000005036 -0.000004651 7 1 0.000009240 0.000012373 0.000002157 8 6 -0.000008867 -0.000001768 0.000007005 9 1 0.000005688 0.000011036 0.000000782 10 1 0.000004474 -0.000013731 -0.000001768 11 6 0.000001025 0.000005486 -0.000108485 12 8 0.000013628 -0.000136751 0.000042596 13 6 0.000012970 0.000023673 -0.000047925 14 8 -0.000032645 0.000010520 0.000034866 15 8 0.000040611 0.000086146 0.000052039 16 6 0.000024235 0.000018070 -0.000019251 17 1 -0.000016257 0.000001394 0.000014657 18 6 0.000016616 -0.000019422 -0.000031880 19 1 -0.000013119 0.000000385 0.000011375 20 6 -0.000061521 -0.000121294 0.000073613 21 1 -0.000003524 0.000009496 -0.000004274 22 6 -0.000005613 0.000099121 0.000030869 23 1 -0.000020996 -0.000013435 -0.000004973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136751 RMS 0.000038871 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139566 RMS 0.000020096 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 --- -0.06898 0.00192 0.00418 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02496 0.02719 0.03329 0.03391 Eigenvalues --- 0.03488 0.03514 0.03672 0.03788 0.03818 Eigenvalues --- 0.03885 0.04445 0.04966 0.04989 0.06275 Eigenvalues --- 0.06516 0.07150 0.07719 0.07986 0.08412 Eigenvalues --- 0.09239 0.11052 0.11082 0.11593 0.12000 Eigenvalues --- 0.13308 0.14384 0.16823 0.17317 0.25818 Eigenvalues --- 0.30816 0.31428 0.31614 0.32106 0.33627 Eigenvalues --- 0.34305 0.35234 0.35279 0.35700 0.36325 Eigenvalues --- 0.37299 0.38080 0.38889 0.39484 0.40227 Eigenvalues --- 0.40623 0.43480 0.50260 0.53241 0.60952 Eigenvalues --- 0.67510 1.17564 1.18505 Eigenvectors required to have negative eigenvalues: R4 R8 R24 D83 D85 1 -0.56845 -0.56839 0.14908 -0.13626 0.13624 R3 R7 R21 D13 D36 1 0.13105 0.13104 -0.12990 0.11385 -0.11385 Angle between quadratic step and forces= 70.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052263 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R2 2.81528 0.00000 0.00000 -0.00004 -0.00004 2.81524 R3 2.63511 0.00001 0.00000 -0.00012 -0.00012 2.63499 R4 4.10094 -0.00004 0.00000 0.00051 0.00051 4.10146 R5 2.08294 0.00000 0.00000 0.00001 0.00001 2.08295 R6 2.81523 -0.00001 0.00000 0.00001 0.00001 2.81524 R7 2.63509 0.00001 0.00000 -0.00010 -0.00010 2.63499 R8 4.10107 -0.00005 0.00000 0.00038 0.00038 4.10145 R9 2.12405 0.00000 0.00000 0.00004 0.00004 2.12409 R10 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R11 2.87633 0.00001 0.00000 -0.00002 -0.00002 2.87632 R12 2.12406 0.00000 0.00000 0.00002 0.00002 2.12409 R13 2.12816 0.00000 0.00000 -0.00001 -0.00001 2.12815 R14 2.30639 0.00014 0.00000 0.00009 0.00009 2.30648 R15 2.66358 0.00012 0.00000 0.00024 0.00024 2.66382 R16 2.81230 0.00002 0.00000 -0.00003 -0.00003 2.81227 R17 2.30646 0.00001 0.00000 0.00001 0.00001 2.30648 R18 2.66378 0.00004 0.00000 0.00004 0.00004 2.66382 R19 2.81235 0.00000 0.00000 -0.00007 -0.00007 2.81227 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 2.63945 -0.00001 0.00000 0.00005 0.00005 2.63950 R22 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R23 2.06468 0.00000 0.00000 -0.00001 -0.00001 2.06467 R24 2.66465 0.00009 0.00000 0.00007 0.00007 2.66472 R25 2.06469 0.00000 0.00000 -0.00001 -0.00001 2.06467 A1 2.02194 0.00001 0.00000 0.00015 0.00015 2.02209 A2 2.10305 -0.00001 0.00000 -0.00024 -0.00024 2.10281 A3 1.70252 -0.00001 0.00000 0.00011 0.00011 1.70263 A4 2.08887 0.00000 0.00000 0.00020 0.00020 2.08907 A5 1.74220 0.00000 0.00000 -0.00036 -0.00036 1.74184 A6 1.61856 0.00001 0.00000 -0.00004 -0.00004 1.61852 A7 2.02229 0.00000 0.00000 -0.00020 -0.00020 2.02209 A8 2.10286 0.00000 0.00000 -0.00005 -0.00005 2.10281 A9 1.70168 0.00002 0.00000 0.00095 0.00095 1.70263 A10 2.08902 0.00000 0.00000 0.00005 0.00005 2.08907 A11 1.74208 -0.00001 0.00000 -0.00025 -0.00025 1.74184 A12 1.61871 0.00001 0.00000 -0.00019 -0.00019 1.61852 A13 1.92422 0.00000 0.00000 -0.00006 -0.00006 1.92416 A14 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A15 1.98114 0.00001 0.00000 0.00011 0.00011 1.98125 A16 1.85512 0.00000 0.00000 -0.00009 -0.00009 1.85503 A17 1.92044 0.00000 0.00000 -0.00013 -0.00013 1.92031 A18 1.90498 0.00000 0.00000 0.00016 0.00016 1.90514 A19 1.98126 0.00000 0.00000 0.00000 0.00000 1.98125 A20 1.92416 0.00001 0.00000 0.00000 0.00000 1.92416 A21 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A22 1.92046 0.00000 0.00000 -0.00016 -0.00016 1.92031 A23 1.90495 0.00000 0.00000 0.00019 0.00019 1.90514 A24 1.85505 0.00000 0.00000 -0.00002 -0.00002 1.85503 A25 2.02619 0.00005 0.00000 0.00013 0.00013 2.02631 A26 2.35363 -0.00002 0.00000 -0.00006 -0.00006 2.35357 A27 1.90336 -0.00003 0.00000 -0.00007 -0.00007 1.90330 A28 2.02632 0.00000 0.00000 -0.00001 -0.00001 2.02631 A29 2.35355 -0.00001 0.00000 0.00002 0.00002 2.35357 A30 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A31 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 A32 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A33 2.06142 0.00001 0.00000 0.00010 0.00010 2.06152 A34 2.10132 -0.00001 0.00000 -0.00003 -0.00003 2.10129 A35 2.06148 0.00000 0.00000 0.00004 0.00004 2.06152 A36 2.10774 0.00000 0.00000 0.00005 0.00005 2.10780 A37 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A38 1.73744 0.00001 0.00000 0.00072 0.00072 1.73816 A39 1.56455 0.00001 0.00000 -0.00032 -0.00032 1.56423 A40 1.87539 -0.00002 0.00000 -0.00023 -0.00023 1.87516 A41 2.10149 0.00000 0.00000 0.00007 0.00007 2.10155 A42 1.86724 0.00001 0.00000 0.00002 0.00002 1.86726 A43 2.19891 -0.00001 0.00000 -0.00013 -0.00013 2.19878 A44 1.73837 -0.00001 0.00000 -0.00021 -0.00021 1.73816 A45 1.87495 0.00001 0.00000 0.00021 0.00021 1.87516 A46 1.56477 -0.00001 0.00000 -0.00055 -0.00055 1.56423 A47 1.86721 0.00001 0.00000 0.00005 0.00005 1.86726 A48 2.10117 0.00001 0.00000 0.00038 0.00038 2.10155 A49 2.19890 -0.00001 0.00000 -0.00012 -0.00012 2.19878 D1 2.95613 0.00001 0.00000 0.00055 0.00055 2.95669 D2 0.79248 0.00001 0.00000 0.00076 0.00076 0.79324 D3 -1.22069 0.00001 0.00000 0.00079 0.00079 -1.21991 D4 -0.57464 0.00001 0.00000 0.00079 0.00079 -0.57385 D5 -2.73829 0.00001 0.00000 0.00099 0.00099 -2.73730 D6 1.53172 0.00001 0.00000 0.00102 0.00102 1.53274 D7 1.15123 0.00001 0.00000 0.00058 0.00058 1.15180 D8 -1.01243 0.00001 0.00000 0.00078 0.00078 -1.01165 D9 -3.02560 0.00001 0.00000 0.00081 0.00081 -3.02479 D10 0.02299 0.00001 0.00000 0.00043 0.00043 0.02342 D11 -2.94892 0.00000 0.00000 -0.00012 -0.00012 -2.94904 D12 -2.71113 0.00001 0.00000 0.00009 0.00009 -2.71104 D13 0.60014 0.00000 0.00000 -0.00046 -0.00046 0.59968 D14 1.77555 0.00001 0.00000 0.00050 0.00050 1.77605 D15 -1.19637 0.00000 0.00000 -0.00005 -0.00005 -1.19642 D16 -1.18798 0.00000 0.00000 -0.00005 -0.00005 -1.18804 D17 0.92056 0.00000 0.00000 0.00002 0.00002 0.92058 D18 -3.13069 -0.00001 0.00000 -0.00030 -0.00030 -3.13099 D19 0.87129 0.00001 0.00000 0.00004 0.00004 0.87134 D20 2.97983 0.00001 0.00000 0.00012 0.00012 2.97995 D21 -1.07142 0.00000 0.00000 -0.00020 -0.00020 -1.07162 D22 2.97892 0.00000 0.00000 0.00018 0.00018 2.97911 D23 -1.19572 0.00000 0.00000 0.00026 0.00026 -1.19547 D24 1.03622 -0.00001 0.00000 -0.00006 -0.00006 1.03615 D25 -0.79246 -0.00002 0.00000 -0.00078 -0.00078 -0.79324 D26 1.22082 -0.00002 0.00000 -0.00092 -0.00092 1.21991 D27 -2.95604 -0.00002 0.00000 -0.00064 -0.00064 -2.95669 D28 2.73753 0.00000 0.00000 -0.00023 -0.00023 2.73730 D29 -1.53237 -0.00001 0.00000 -0.00037 -0.00037 -1.53274 D30 0.57394 -0.00001 0.00000 -0.00009 -0.00009 0.57385 D31 1.01152 0.00000 0.00000 0.00012 0.00012 1.01165 D32 3.02481 -0.00001 0.00000 -0.00002 -0.00002 3.02479 D33 -1.15206 -0.00001 0.00000 0.00026 0.00026 -1.15180 D34 2.94798 0.00002 0.00000 0.00107 0.00107 2.94904 D35 -0.02394 0.00001 0.00000 0.00052 0.00052 -0.02342 D36 -0.60014 0.00001 0.00000 0.00046 0.00046 -0.59968 D37 2.71113 -0.00001 0.00000 -0.00009 -0.00009 2.71104 D38 1.19635 0.00000 0.00000 0.00007 0.00007 1.19642 D39 -1.77557 -0.00002 0.00000 -0.00048 -0.00048 -1.77604 D40 1.18813 0.00000 0.00000 -0.00009 -0.00009 1.18804 D41 3.13104 0.00000 0.00000 -0.00006 -0.00006 3.13099 D42 -0.92022 -0.00001 0.00000 -0.00035 -0.00035 -0.92058 D43 -0.87126 -0.00001 0.00000 -0.00008 -0.00008 -0.87133 D44 1.07166 0.00000 0.00000 -0.00004 -0.00004 1.07162 D45 -2.97961 -0.00001 0.00000 -0.00034 -0.00034 -2.97995 D46 -2.97906 0.00000 0.00000 -0.00005 -0.00005 -2.97911 D47 -1.03614 0.00001 0.00000 -0.00001 -0.00001 -1.03615 D48 1.19578 0.00000 0.00000 -0.00031 -0.00031 1.19547 D49 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D50 2.16614 0.00000 0.00000 -0.00060 -0.00060 2.16554 D51 -2.08777 0.00000 0.00000 -0.00061 -0.00061 -2.08838 D52 -2.16516 0.00000 0.00000 -0.00038 -0.00038 -2.16554 D53 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D54 2.02978 0.00000 0.00000 -0.00051 -0.00051 2.02927 D55 2.08868 0.00000 0.00000 -0.00030 -0.00030 2.08838 D56 -2.02885 0.00000 0.00000 -0.00042 -0.00042 -2.02927 D57 0.00042 0.00000 0.00000 -0.00042 -0.00042 0.00000 D58 3.12264 0.00001 0.00000 0.00051 0.00051 3.12316 D59 -0.01625 -0.00001 0.00000 0.00012 0.00012 -0.01613 D60 1.20534 0.00000 0.00000 -0.00007 -0.00007 1.20527 D61 -0.45695 -0.00002 0.00000 -0.00014 -0.00014 -0.45708 D62 -3.12872 -0.00001 0.00000 -0.00002 -0.00002 -3.12875 D63 -1.93968 0.00003 0.00000 0.00043 0.00043 -1.93924 D64 2.68122 0.00001 0.00000 0.00036 0.00036 2.68159 D65 0.00945 0.00002 0.00000 0.00048 0.00048 0.00992 D66 -3.12165 -0.00001 0.00000 -0.00151 -0.00151 -3.12316 D67 0.01677 0.00000 0.00000 -0.00064 -0.00064 0.01613 D68 -1.20747 0.00003 0.00000 0.00220 0.00220 -1.20527 D69 3.12671 0.00003 0.00000 0.00204 0.00204 3.12875 D70 0.45558 0.00001 0.00000 0.00151 0.00151 0.45709 D71 1.93814 0.00002 0.00000 0.00110 0.00110 1.93924 D72 -0.01087 0.00001 0.00000 0.00094 0.00094 -0.00992 D73 -2.68200 0.00000 0.00000 0.00042 0.00042 -2.68159 D74 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D75 2.97270 0.00001 0.00000 0.00042 0.00042 2.97312 D76 -2.97244 -0.00001 0.00000 -0.00068 -0.00068 -2.97312 D77 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D78 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D79 1.85317 0.00000 0.00000 -0.00011 -0.00011 1.85306 D80 -1.79279 0.00001 0.00000 0.00063 0.00063 -1.79216 D81 -1.85235 -0.00001 0.00000 -0.00071 -0.00071 -1.85306 D82 0.00084 -0.00002 0.00000 -0.00084 -0.00084 0.00000 D83 2.63807 0.00000 0.00000 -0.00009 -0.00009 2.63797 D84 1.79281 -0.00001 0.00000 -0.00066 -0.00066 1.79216 D85 -2.63718 -0.00001 0.00000 -0.00079 -0.00079 -2.63797 D86 0.00004 0.00001 0.00000 -0.00004 -0.00004 0.00000 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 17:34:14 2016.