Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7328. 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\endo\TS_berny_ AM1_opt&freq.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 O -0.17991 1.77217 -3.18815 O -0.53578 -2.25017 -2.91769 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 0.2469 0.55069 -1.2128 H 0.91584 0.9156 -0.46163 C 0.16366 -0.68107 -1.23217 H 0.85368 -1.0651 -0.51016 C -0.85479 -1.32854 -2.17261 C -0.69274 1.18318 -2.24137 O -0.74888 -0.105 -2.90578 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(1,13) 1.3388 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.1725 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(2,15) 1.3387 calculate D2E/DX2 analytically ! ! R8 R(2,17) 2.1452 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(11,22) 1.2273 calculate D2E/DX2 analytically ! ! R15 R(12,21) 1.2273 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.4165 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.07 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.07 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.2347 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.53 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.07 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.53 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.4303 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.4505 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 111.8291 calculate D2E/DX2 analytically ! ! A2 A(4,1,13) 120.3161 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 110.9956 calculate D2E/DX2 analytically ! ! A4 A(8,1,13) 115.6069 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 110.0991 calculate D2E/DX2 analytically ! ! A6 A(13,1,19) 84.4097 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 111.7606 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 120.2792 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 110.0474 calculate D2E/DX2 analytically ! ! A10 A(5,2,15) 115.8015 calculate D2E/DX2 analytically ! ! A11 A(5,2,17) 109.6486 calculate D2E/DX2 analytically ! ! A12 A(15,2,17) 85.7978 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(1,13,14) 119.3537 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 119.2738 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 121.2891 calculate D2E/DX2 analytically ! ! A28 A(2,15,13) 119.0862 calculate D2E/DX2 analytically ! ! A29 A(2,15,16) 120.7741 calculate D2E/DX2 analytically ! ! A30 A(13,15,16) 120.1203 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 85.7294 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 110.3968 calculate D2E/DX2 analytically ! ! A33 A(2,17,22) 76.8056 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 113.1643 calculate D2E/DX2 analytically ! ! A35 A(18,17,22) 135.6367 calculate D2E/DX2 analytically ! ! A36 A(19,17,22) 111.1281 calculate D2E/DX2 analytically ! ! A37 A(1,19,17) 109.8546 calculate D2E/DX2 analytically ! ! A38 A(1,19,20) 88.8061 calculate D2E/DX2 analytically ! ! A39 A(1,19,21) 74.6914 calculate D2E/DX2 analytically ! ! A40 A(17,19,20) 107.6974 calculate D2E/DX2 analytically ! ! A41 A(17,19,21) 118.4691 calculate D2E/DX2 analytically ! ! A42 A(20,19,21) 133.8 calculate D2E/DX2 analytically ! ! A43 A(12,21,19) 121.1926 calculate D2E/DX2 analytically ! ! A44 A(12,21,23) 108.1763 calculate D2E/DX2 analytically ! ! A45 A(19,21,23) 84.4783 calculate D2E/DX2 analytically ! ! A46 A(11,22,17) 117.4115 calculate D2E/DX2 analytically ! ! A47 A(11,22,23) 95.1069 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 87.97 calculate D2E/DX2 analytically ! ! A49 A(21,23,22) 121.8548 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(13,1,8,5) -37.7412 calculate D2E/DX2 analytically ! ! D5 D(13,1,8,9) -165.8909 calculate D2E/DX2 analytically ! ! D6 D(13,1,8,10) 78.9651 calculate D2E/DX2 analytically ! ! D7 D(19,1,8,5) 55.7187 calculate D2E/DX2 analytically ! ! D8 D(19,1,8,9) -72.431 calculate D2E/DX2 analytically ! ! D9 D(19,1,8,10) 172.4249 calculate D2E/DX2 analytically ! ! D10 D(4,1,13,14) 2.6831 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,15) 179.4059 calculate D2E/DX2 analytically ! ! D12 D(8,1,13,14) -136.5963 calculate D2E/DX2 analytically ! ! D13 D(8,1,13,15) 40.1265 calculate D2E/DX2 analytically ! ! D14 D(19,1,13,14) 113.7712 calculate D2E/DX2 analytically ! ! D15 D(19,1,13,15) -69.506 calculate D2E/DX2 analytically ! ! D16 D(4,1,19,17) -176.7559 calculate D2E/DX2 analytically ! ! D17 D(4,1,19,20) -68.35 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,21) 67.9914 calculate D2E/DX2 analytically ! ! D19 D(8,1,19,17) -52.3851 calculate D2E/DX2 analytically ! ! D20 D(8,1,19,20) 56.0209 calculate D2E/DX2 analytically ! ! D21 D(8,1,19,21) -167.6378 calculate D2E/DX2 analytically ! ! D22 D(13,1,19,17) 62.8672 calculate D2E/DX2 analytically ! ! D23 D(13,1,19,20) 171.2731 calculate D2E/DX2 analytically ! ! D24 D(13,1,19,21) -52.3856 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(15,2,5,6) 165.797 calculate D2E/DX2 analytically ! ! D29 D(15,2,5,7) -79.0463 calculate D2E/DX2 analytically ! ! D30 D(15,2,5,8) 37.5672 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,6) 70.8526 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,7) -173.9907 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,8) -57.3772 calculate D2E/DX2 analytically ! ! D34 D(3,2,15,13) -179.4722 calculate D2E/DX2 analytically ! ! D35 D(3,2,15,16) 2.1289 calculate D2E/DX2 analytically ! ! D36 D(5,2,15,13) -40.0871 calculate D2E/DX2 analytically ! ! D37 D(5,2,15,16) 141.5139 calculate D2E/DX2 analytically ! ! D38 D(17,2,15,13) 69.727 calculate D2E/DX2 analytically ! ! D39 D(17,2,15,16) -108.672 calculate D2E/DX2 analytically ! ! D40 D(3,2,17,18) 67.6394 calculate D2E/DX2 analytically ! ! D41 D(3,2,17,19) -179.2141 calculate D2E/DX2 analytically ! ! D42 D(3,2,17,22) -71.2862 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,18) -55.6815 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,19) 57.4651 calculate D2E/DX2 analytically ! ! D45 D(5,2,17,22) 165.3929 calculate D2E/DX2 analytically ! ! D46 D(15,2,17,18) -171.6054 calculate D2E/DX2 analytically ! ! D47 D(15,2,17,19) -58.4589 calculate D2E/DX2 analytically ! ! D48 D(15,2,17,22) 49.469 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(1,13,15,2) -0.031 calculate D2E/DX2 analytically ! ! D59 D(1,13,15,16) 178.3787 calculate D2E/DX2 analytically ! ! D60 D(14,13,15,2) 176.6264 calculate D2E/DX2 analytically ! ! D61 D(14,13,15,16) -4.964 calculate D2E/DX2 analytically ! ! D62 D(2,17,19,1) -2.5774 calculate D2E/DX2 analytically ! ! D63 D(2,17,19,20) -97.8544 calculate D2E/DX2 analytically ! ! D64 D(2,17,19,21) 80.3279 calculate D2E/DX2 analytically ! ! D65 D(18,17,19,1) 91.5904 calculate D2E/DX2 analytically ! ! D66 D(18,17,19,20) -3.6866 calculate D2E/DX2 analytically ! ! D67 D(18,17,19,21) 174.4957 calculate D2E/DX2 analytically ! ! D68 D(22,17,19,1) -85.8361 calculate D2E/DX2 analytically ! ! D69 D(22,17,19,20) 178.8869 calculate D2E/DX2 analytically ! ! D70 D(22,17,19,21) -2.9307 calculate D2E/DX2 analytically ! ! D71 D(2,17,22,11) 139.551 calculate D2E/DX2 analytically ! ! D72 D(2,17,22,23) -125.7481 calculate D2E/DX2 analytically ! ! D73 D(18,17,22,11) 69.9836 calculate D2E/DX2 analytically ! ! D74 D(18,17,22,23) 164.6845 calculate D2E/DX2 analytically ! ! D75 D(19,17,22,11) -113.4012 calculate D2E/DX2 analytically ! ! D76 D(19,17,22,23) -18.7003 calculate D2E/DX2 analytically ! ! D77 D(1,19,21,12) -124.3052 calculate D2E/DX2 analytically ! ! D78 D(1,19,21,23) 127.7662 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,12) 131.0909 calculate D2E/DX2 analytically ! ! D80 D(17,19,21,23) 23.1623 calculate D2E/DX2 analytically ! ! D81 D(20,19,21,12) -51.3085 calculate D2E/DX2 analytically ! ! D82 D(20,19,21,23) -159.2371 calculate D2E/DX2 analytically ! ! D83 D(12,21,23,22) -162.6454 calculate D2E/DX2 analytically ! ! D84 D(19,21,23,22) -41.5865 calculate D2E/DX2 analytically ! ! D85 D(11,22,23,21) 159.0168 calculate D2E/DX2 analytically ! ! D86 D(17,22,23,21) 41.6726 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 8 0 -0.179910 1.772174 -3.188151 12 8 0 -0.535780 -2.250174 -2.917687 13 6 0 -2.237337 -0.647802 -0.808196 14 1 0 -2.937549 -1.176780 -1.420393 15 6 0 -2.158063 0.766205 -0.834878 16 1 0 -2.748341 1.324037 -1.531510 17 6 0 0.246897 0.550693 -1.212799 18 1 0 0.915842 0.915596 -0.461628 19 6 0 0.163664 -0.681069 -1.232167 20 1 0 0.853682 -1.065100 -0.510159 21 6 0 -0.854788 -1.328544 -2.172610 22 6 0 -0.692736 1.183180 -2.241366 23 8 0 -0.748881 -0.105004 -2.905778 --------------------------------------------------------------------- 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 O 4.664371 3.404338 3.439692 5.511502 4.817236 12 O 3.241546 4.726036 5.623813 3.172477 5.348803 13 C 1.338832 2.375357 3.404029 2.136422 2.841541 14 H 2.083709 3.349718 4.295696 2.429859 3.858898 15 C 2.377715 1.338743 2.135958 3.405947 2.432319 16 H 3.344173 2.098326 2.452180 4.286297 3.352400 17 C 2.840165 2.145167 2.739912 3.719172 3.024873 18 H 3.314145 2.324820 2.719182 4.192397 2.852588 19 C 2.172529 2.823565 3.694037 2.778805 3.342112 20 H 2.401648 3.311676 4.170978 2.815272 3.400697 21 C 2.303391 3.506607 4.423739 2.612553 4.192470 22 C 3.487075 2.333306 2.659827 4.395877 3.713104 23 O 3.277540 3.313454 3.937278 3.882585 4.441486 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 O 5.280230 5.433596 5.376740 6.028471 6.173365 12 O 6.018107 6.135133 4.686932 5.135507 5.257376 13 C 3.854242 3.267906 2.429814 3.411527 2.722451 14 H 4.899583 4.146640 3.319155 4.273573 3.370743 15 C 3.414317 2.724581 2.841489 3.854668 3.266784 16 H 4.302596 3.427410 3.877031 4.913050 4.178148 17 C 3.373950 3.956586 3.331074 3.777783 4.310972 18 H 2.832364 3.861653 3.357661 3.560147 4.431078 19 C 3.793090 4.317522 3.057011 3.418328 3.986782 20 H 3.596008 4.476893 2.941394 2.934956 3.956929 21 C 4.916537 4.954149 3.694404 4.283857 4.316227 22 C 4.304305 4.343048 4.189535 4.910507 4.952794 23 O 5.124824 5.140596 4.425945 5.105282 5.120373 11 12 13 14 15 11 O 0.000000 12 O 4.047107 0.000000 13 C 3.969064 3.148466 0.000000 14 H 4.407479 3.026971 1.070000 0.000000 15 C 3.234649 4.008545 1.416479 2.173849 0.000000 16 H 3.089033 4.426273 2.161586 2.510425 1.070000 17 C 2.361397 3.371065 2.787743 3.628767 2.443993 18 H 3.060772 4.261634 3.536504 4.488418 3.100085 19 C 3.156314 2.406717 2.438373 3.146217 2.764572 20 H 4.036096 3.021787 3.133267 3.900568 3.539735 21 C 3.331852 1.227317 2.058270 2.219630 2.806426 22 C 1.227317 3.502851 2.791462 3.358957 2.073465 23 O 1.981731 2.155762 2.628684 2.854005 2.652061 16 17 18 19 20 16 H 0.000000 17 C 3.109837 0.000000 18 H 3.838972 1.070000 0.000000 19 C 3.548215 1.234723 1.925835 0.000000 20 H 4.441362 1.863512 1.982264 1.070000 0.000000 21 C 3.321556 2.380436 3.331479 1.530000 2.398336 22 C 2.179276 1.530000 2.413833 2.286335 3.231601 23 O 2.815779 2.070673 3.128385 1.991372 3.037924 21 22 23 21 C 0.000000 22 C 2.517885 0.000000 23 O 1.430316 1.450522 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 1.152211 1.360163 -0.133220 2 6 0 1.213045 -1.360642 -0.183128 3 1 0 1.257324 -2.480769 -0.189122 4 1 0 1.147119 2.480670 -0.100025 5 6 0 2.530726 -0.743416 0.289786 6 1 0 2.953238 -1.119513 1.256247 7 1 0 3.201906 -1.100934 -0.532215 8 6 0 2.496629 0.783812 0.315399 9 1 0 2.903336 1.144947 1.294265 10 1 0 3.150574 1.198247 -0.493672 11 8 0 -2.129349 -1.947172 0.088719 12 8 0 -1.996580 2.097756 0.087446 13 6 0 0.550687 0.711086 -1.137879 14 1 0 0.102589 1.272239 -1.931110 15 6 0 0.581500 -0.704806 -1.164587 16 1 0 0.083140 -1.238060 -1.947005 17 6 0 -0.389143 -0.694787 1.078369 18 1 0 0.192298 -1.085109 1.887365 19 6 0 -0.453717 0.538246 1.077288 20 1 0 0.053954 0.891313 1.950509 21 6 0 -1.147288 1.231222 -0.097294 22 6 0 -1.118462 -1.286292 -0.129570 23 8 0 -1.816896 -0.021902 -0.261943 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4251986 0.9367681 0.6940712 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 482.3274158679 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) = 0.337341059831 A.U. after 19 cycles NFock= 18 Conv=0.53D-08 -V/T= 1.0071 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=1.27D-02 Max=8.38D-02 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.78D-03 Max=2.33D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.23D-04 Max=6.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.84D-04 Max=1.87D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.23D-05 Max=5.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=9.86D-06 Max=9.48D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.15D-06 Max=2.42D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.96D-07 Max=5.04D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 56 RMS=1.31D-07 Max=1.08D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 28 RMS=2.36D-08 Max=1.99D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.93D-09 Max=4.39D-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 -- -1.62325 -1.46154 -1.43089 -1.33139 -1.23303 Alpha occ. eigenvalues -- -1.22252 -1.19856 -0.97122 -0.89006 -0.87531 Alpha occ. eigenvalues -- -0.82486 -0.77856 -0.69741 -0.65830 -0.65477 Alpha occ. eigenvalues -- -0.65002 -0.62257 -0.59707 -0.58406 -0.55761 Alpha occ. eigenvalues -- -0.55277 -0.53269 -0.52900 -0.51664 -0.50536 Alpha occ. eigenvalues -- -0.48007 -0.46879 -0.46528 -0.44680 -0.42297 Alpha occ. eigenvalues -- -0.39861 -0.38844 -0.38333 -0.34207 Alpha virt. eigenvalues -- -0.04963 -0.04190 0.00042 0.01398 0.06397 Alpha virt. eigenvalues -- 0.09177 0.09894 0.10206 0.11342 0.11699 Alpha virt. eigenvalues -- 0.11951 0.12211 0.12485 0.13124 0.13849 Alpha virt. eigenvalues -- 0.14084 0.14520 0.14767 0.14793 0.14856 Alpha virt. eigenvalues -- 0.16118 0.16523 0.16887 0.18012 0.18138 Alpha virt. eigenvalues -- 0.20449 0.23877 0.25493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.082936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.087845 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856653 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.852477 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.145593 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.896126 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.900419 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.144578 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.899487 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.221097 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.252462 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 4.192542 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.833345 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.186367 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.836338 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.158268 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834301 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.183051 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.851799 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.652121 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678931 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.357484 Mulliken charges: 1 1 C -0.082936 2 C -0.087845 3 H 0.143347 4 H 0.147523 5 C -0.145593 6 H 0.103874 7 H 0.099581 8 C -0.144578 9 H 0.104219 10 H 0.100513 11 O -0.221097 12 O -0.252462 13 C -0.192542 14 H 0.166655 15 C -0.186367 16 H 0.163662 17 C -0.158268 18 H 0.165699 19 C -0.183051 20 H 0.148201 21 C 0.347879 22 C 0.321069 23 O -0.357484 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.064587 2 C 0.055502 5 C 0.057862 8 C 0.060154 11 O -0.221097 12 O -0.252462 13 C -0.025886 15 C -0.022705 17 C 0.007431 19 C -0.034850 21 C 0.347879 22 C 0.321069 23 O -0.357484 APT charges: 1 1 C -0.082936 2 C -0.087845 3 H 0.143347 4 H 0.147523 5 C -0.145593 6 H 0.103874 7 H 0.099581 8 C -0.144578 9 H 0.104219 10 H 0.100513 11 O -0.221097 12 O -0.252462 13 C -0.192542 14 H 0.166655 15 C -0.186367 16 H 0.163662 17 C -0.158268 18 H 0.165699 19 C -0.183051 20 H 0.148201 21 C 0.347879 22 C 0.321069 23 O -0.357484 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064587 2 C 0.055502 5 C 0.057862 8 C 0.060154 11 O -0.221097 12 O -0.252462 13 C -0.025886 15 C -0.022705 17 C 0.007431 19 C -0.034850 21 C 0.347879 22 C 0.321069 23 O -0.357484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.2544 Y= -0.4935 Z= -0.0503 Tot= 8.2693 N-N= 4.823274158679D+02 E-N=-8.660411936045D+02 KE=-4.734736277773D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.172 -0.983 102.201 1.979 0.127 65.841 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 -0.026422300 -0.039620616 0.114813100 2 6 -0.025588882 0.047600110 0.111601149 3 1 0.010965304 -0.010408392 -0.005734499 4 1 0.012142858 0.008638344 -0.005983846 5 6 0.007782261 -0.005030037 -0.021169543 6 1 0.001017065 0.003070278 -0.009192089 7 1 -0.002959154 -0.000489717 0.009767728 8 6 0.010666867 0.003338037 -0.021284157 9 1 0.000647530 -0.003459808 -0.008766854 10 1 -0.002906162 0.000994560 0.009247154 11 8 -0.018873309 0.116777495 -0.020151358 12 8 -0.042819984 -0.042321810 0.002827344 13 6 -0.059414888 0.015441822 0.004615495 14 1 -0.019469185 -0.008998535 -0.022218232 15 6 -0.057533649 -0.009934999 0.002697180 16 1 -0.018799332 0.011880314 -0.020679296 17 6 0.021403991 0.220271225 0.040094892 18 1 0.017705022 0.043152353 0.003962539 19 6 0.017015854 -0.234901649 0.065002903 20 1 0.014966662 -0.049005161 0.009403101 21 6 0.160323928 0.070095517 -0.073307423 22 6 0.148753039 -0.089211096 -0.071433004 23 8 -0.148603537 -0.047878235 -0.094112282 ------------------------------------------------------------------- Cartesian Forces: Max 0.234901649 RMS 0.063651040 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.236812320 RMS 0.037001156 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 --- -0.00310 -0.00191 0.00029 0.00314 0.00879 Eigenvalues --- 0.01246 0.01441 0.01548 0.01638 0.01679 Eigenvalues --- 0.02093 0.02806 0.02979 0.03038 0.03164 Eigenvalues --- 0.03519 0.04026 0.04111 0.04295 0.04581 Eigenvalues --- 0.04742 0.05140 0.05943 0.06636 0.06968 Eigenvalues --- 0.07431 0.07669 0.07891 0.09736 0.09803 Eigenvalues --- 0.11118 0.11396 0.11557 0.11799 0.13505 Eigenvalues --- 0.15661 0.16682 0.18819 0.21389 0.26339 Eigenvalues --- 0.29001 0.32130 0.32137 0.32255 0.32560 Eigenvalues --- 0.33401 0.33858 0.36010 0.36787 0.37216 Eigenvalues --- 0.39189 0.40623 0.40795 0.41145 0.45049 Eigenvalues --- 0.48190 0.49502 0.54240 0.68004 0.75149 Eigenvalues --- 0.99773 1.17420 1.31940 Eigenvectors required to have negative eigenvalues: R8 R4 D73 D74 D67 1 -0.38580 -0.34519 -0.33352 -0.32304 0.24715 D81 D82 D69 D65 D68 1 0.19726 0.18309 -0.16538 0.13491 -0.13159 RFO step: Lambda0=1.687992682D-04 Lambda=-2.70072587D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.562 Iteration 1 RMS(Cart)= 0.06696782 RMS(Int)= 0.00315665 Iteration 2 RMS(Cart)= 0.00380090 RMS(Int)= 0.00142983 Iteration 3 RMS(Cart)= 0.00001131 RMS(Int)= 0.00142980 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00142980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11840 -0.00945 0.00000 -0.01001 -0.01001 2.10839 R2 2.89128 -0.01592 0.00000 -0.02213 -0.02212 2.86916 R3 2.53003 0.07287 0.00000 0.03123 0.03083 2.56086 R4 4.10548 0.10321 0.00000 0.09063 0.08995 4.19543 R5 2.11842 -0.00969 0.00000 -0.01093 -0.01093 2.10748 R6 2.89128 -0.01493 0.00000 -0.01691 -0.01654 2.87474 R7 2.52986 0.06869 0.00000 0.03592 0.03623 2.56609 R8 4.05378 0.10255 0.00000 0.00442 0.00485 4.05863 R9 2.11617 -0.00354 0.00000 -0.00215 -0.00215 2.11401 R10 2.11615 0.00603 0.00000 0.00625 0.00625 2.12240 R11 2.88717 0.00606 0.00000 -0.00113 -0.00068 2.88648 R12 2.11616 -0.00337 0.00000 -0.00329 -0.00329 2.11287 R13 2.11615 0.00592 0.00000 0.00601 0.00601 2.12216 R14 2.31929 0.06370 0.00000 0.00748 0.00748 2.32678 R15 2.31929 0.01893 0.00000 -0.00070 -0.00070 2.31859 R16 2.02201 0.02990 0.00000 0.01609 0.01609 2.03810 R17 2.67676 0.02379 0.00000 -0.00307 -0.00317 2.67358 R18 2.02201 0.03003 0.00000 0.01861 0.01861 2.04062 R19 2.02201 0.02857 0.00000 0.01476 0.01476 2.03677 R20 2.33329 0.23681 0.00000 0.09321 0.09234 2.42563 R21 2.89128 0.04644 0.00000 0.00469 0.00405 2.89533 R22 2.02201 0.03358 0.00000 0.01794 0.01794 2.03995 R23 2.89128 0.02509 0.00000 -0.01714 -0.01697 2.87431 R24 2.70291 0.03099 0.00000 -0.01041 -0.00939 2.69351 R25 2.74109 0.07712 0.00000 0.01436 0.01436 2.75545 A1 1.95179 0.02306 0.00000 0.01861 0.01779 1.96957 A2 2.09991 -0.00691 0.00000 -0.01050 -0.01075 2.08917 A3 1.93724 -0.02521 0.00000 -0.01017 -0.00901 1.92823 A4 2.01772 -0.02366 0.00000 0.00245 0.00381 2.02154 A5 1.92159 -0.02980 0.00000 -0.06710 -0.06931 1.85228 A6 1.47323 0.06292 0.00000 0.06092 0.06120 1.53442 A7 1.95059 0.02187 0.00000 0.01691 0.01682 1.96741 A8 2.09927 -0.00610 0.00000 -0.01233 -0.01223 2.08704 A9 1.92069 -0.02288 0.00000 -0.03352 -0.03251 1.88817 A10 2.02112 -0.02248 0.00000 -0.01446 -0.01425 2.00687 A11 1.91373 -0.03252 0.00000 0.00451 0.00387 1.91759 A12 1.49745 0.06216 0.00000 0.04139 0.04086 1.53831 A13 2.04454 -0.01618 0.00000 -0.02084 -0.02096 2.02357 A14 1.73200 0.00245 0.00000 0.01045 0.01099 1.74299 A15 1.97058 0.01954 0.00000 0.01602 0.01548 1.98606 A16 1.87565 0.00218 0.00000 -0.00057 -0.00064 1.87501 A17 1.90676 0.00655 0.00000 0.00701 0.00712 1.91388 A18 1.92285 -0.01737 0.00000 -0.01368 -0.01342 1.90942 A19 1.97278 0.01893 0.00000 -0.00287 -0.00383 1.96895 A20 2.04200 -0.01663 0.00000 -0.01317 -0.01245 2.02955 A21 1.73339 0.00311 0.00000 0.01454 0.01445 1.74785 A22 1.90595 0.00788 0.00000 0.01630 0.01593 1.92188 A23 1.92282 -0.01834 0.00000 -0.01667 -0.01563 1.90720 A24 1.87561 0.00206 0.00000 -0.00010 -0.00013 1.87548 A25 2.08312 0.00648 0.00000 0.00366 0.00348 2.08660 A26 2.08172 0.00129 0.00000 0.00726 0.00625 2.08797 A27 2.11689 -0.00775 0.00000 -0.00810 -0.00828 2.10862 A28 2.07845 0.00034 0.00000 -0.01232 -0.01219 2.06625 A29 2.10790 0.00436 0.00000 0.00543 0.00532 2.11322 A30 2.09650 -0.00468 0.00000 0.00724 0.00713 2.10362 A31 1.49626 -0.03473 0.00000 -0.02563 -0.02201 1.47425 A32 1.92679 -0.02475 0.00000 -0.01961 -0.02150 1.90529 A33 1.34051 0.06222 0.00000 0.08687 0.08855 1.42906 A34 1.97509 0.03261 0.00000 0.05744 0.05602 2.03110 A35 2.36731 0.00197 0.00000 -0.03271 -0.03432 2.33298 A36 1.93955 -0.03394 0.00000 -0.02090 -0.02083 1.91872 A37 1.91732 -0.03027 0.00000 -0.00490 -0.00786 1.90947 A38 1.54996 -0.03376 0.00000 -0.01644 -0.01639 1.53357 A39 1.30361 0.06486 0.00000 0.01468 0.01703 1.32065 A40 1.87967 0.04296 0.00000 0.03680 0.03682 1.91650 A41 2.06768 -0.05061 0.00000 -0.03504 -0.03514 2.03254 A42 2.33525 0.00816 0.00000 -0.00182 -0.00174 2.33351 A43 2.11521 0.06501 0.00000 0.07988 0.07645 2.19165 A44 1.88803 -0.01485 0.00000 0.01138 0.00357 1.89161 A45 1.47443 0.09576 0.00000 0.09578 0.09472 1.56915 A46 2.04922 0.09391 0.00000 0.08740 0.08369 2.13291 A47 1.65993 0.03133 0.00000 0.03938 0.03466 1.69459 A48 1.53537 0.07933 0.00000 0.07534 0.07367 1.60903 A49 2.12677 -0.03747 0.00000 -0.04896 -0.04922 2.07755 D1 3.13474 0.00883 0.00000 0.02131 0.02020 -3.12825 D2 0.89810 -0.00565 0.00000 0.01264 0.01235 0.91046 D3 -1.11154 -0.00312 0.00000 0.00900 0.00862 -1.10291 D4 -0.65871 -0.00306 0.00000 0.03110 0.03060 -0.62811 D5 -2.89534 -0.01754 0.00000 0.02243 0.02276 -2.87259 D6 1.37820 -0.01501 0.00000 0.01879 0.01903 1.39723 D7 0.97247 0.04670 0.00000 0.07009 0.06826 1.04074 D8 -1.26416 0.03221 0.00000 0.06142 0.06042 -1.20375 D9 3.00938 0.03474 0.00000 0.05778 0.05669 3.06607 D10 0.04683 -0.00454 0.00000 -0.03870 -0.03898 0.00785 D11 3.13122 -0.00438 0.00000 0.01640 0.01660 -3.13537 D12 -2.38406 -0.00256 0.00000 -0.06144 -0.06193 -2.44598 D13 0.70034 -0.00239 0.00000 -0.00634 -0.00636 0.69398 D14 1.98568 0.00232 0.00000 -0.01593 -0.01475 1.97093 D15 -1.21311 0.00248 0.00000 0.03917 0.04082 -1.17229 D16 -3.08497 -0.01135 0.00000 -0.10244 -0.10250 3.09572 D17 -1.19293 0.01894 0.00000 -0.06977 -0.07002 -1.26295 D18 1.18667 0.02135 0.00000 -0.06952 -0.07056 1.11611 D19 -0.91429 -0.02088 0.00000 -0.13374 -0.13258 -1.04687 D20 0.97775 0.00941 0.00000 -0.10107 -0.10010 0.87765 D21 -2.92583 0.01182 0.00000 -0.10082 -0.10064 -3.02647 D22 1.09724 -0.02548 0.00000 -0.11361 -0.11409 0.98315 D23 2.98928 0.00481 0.00000 -0.08094 -0.08161 2.90767 D24 -0.91430 0.00722 0.00000 -0.08069 -0.08215 -0.99645 D25 -0.89803 0.00653 0.00000 0.02719 0.02700 -0.87103 D26 1.11183 0.00392 0.00000 0.02446 0.02437 1.13620 D27 -3.13606 -0.00709 0.00000 0.02076 0.02125 -3.11482 D28 2.89370 0.01711 0.00000 0.04458 0.04403 2.93773 D29 -1.37962 0.01450 0.00000 0.04185 0.04140 -1.33822 D30 0.65567 0.00349 0.00000 0.03815 0.03828 0.69395 D31 1.23661 -0.03049 0.00000 -0.00084 -0.00036 1.23625 D32 -3.03671 -0.03310 0.00000 -0.00356 -0.00299 -3.03970 D33 -1.00142 -0.04411 0.00000 -0.00727 -0.00611 -1.00753 D34 -3.13238 0.00481 0.00000 0.00057 -0.00010 -3.13248 D35 0.03716 0.00379 0.00000 -0.01382 -0.01390 0.02326 D36 -0.69965 0.00342 0.00000 -0.00707 -0.00708 -0.70674 D37 2.46988 0.00240 0.00000 -0.02146 -0.02088 2.44900 D38 1.21697 -0.00471 0.00000 0.01674 0.01540 1.23237 D39 -1.89668 -0.00572 0.00000 0.00236 0.00161 -1.89508 D40 1.18053 -0.01707 0.00000 -0.13384 -0.13382 1.04671 D41 -3.12788 0.00295 0.00000 -0.08347 -0.08350 3.07181 D42 -1.24418 -0.01079 0.00000 -0.07609 -0.07593 -1.32011 D43 -0.97182 -0.00744 0.00000 -0.13575 -0.13590 -1.10772 D44 1.00295 0.01258 0.00000 -0.08538 -0.08558 0.91737 D45 2.88665 -0.00116 0.00000 -0.07801 -0.07801 2.80864 D46 -2.99508 -0.00295 0.00000 -0.13571 -0.13638 -3.13146 D47 -1.02030 0.01707 0.00000 -0.08534 -0.08607 -1.10637 D48 0.86340 0.00333 0.00000 -0.07796 -0.07850 0.78490 D49 0.00289 0.00033 0.00000 -0.04342 -0.04391 -0.04102 D50 2.30846 0.00051 0.00000 -0.04959 -0.05028 2.25818 D51 -1.91861 -0.00303 0.00000 -0.04975 -0.05025 -1.96885 D52 -2.30501 0.00018 0.00000 -0.03453 -0.03453 -2.33954 D53 0.00055 0.00035 0.00000 -0.04071 -0.04091 -0.04035 D54 2.05667 -0.00319 0.00000 -0.04086 -0.04087 2.01580 D55 1.92151 0.00382 0.00000 -0.02999 -0.03008 1.89143 D56 -2.05611 0.00400 0.00000 -0.03616 -0.03646 -2.09257 D57 0.00001 0.00045 0.00000 -0.03632 -0.03642 -0.03641 D58 -0.00054 -0.00070 0.00000 -0.00037 0.00004 -0.00050 D59 3.11330 0.00046 0.00000 0.01390 0.01373 3.12702 D60 3.08271 -0.00005 0.00000 0.05624 0.05673 3.13944 D61 -0.08664 0.00111 0.00000 0.07051 0.07042 -0.01622 D62 -0.04498 0.00377 0.00000 0.11244 0.11122 0.06624 D63 -1.70788 0.03546 0.00000 0.11817 0.11830 -1.58959 D64 1.40199 0.04982 0.00000 0.11686 0.11690 1.51888 D65 1.59855 -0.03464 0.00000 0.09696 0.09694 1.69549 D66 -0.06434 -0.00295 0.00000 0.10269 0.10401 0.03967 D67 3.04552 0.01141 0.00000 0.10138 0.10261 -3.13505 D68 -1.49812 -0.04631 0.00000 0.02867 0.02660 -1.47152 D69 3.12217 -0.01461 0.00000 0.03440 0.03367 -3.12735 D70 -0.05115 -0.00025 0.00000 0.03309 0.03227 -0.01888 D71 2.43562 -0.04508 0.00000 -0.08462 -0.08530 2.35032 D72 -2.19472 0.03192 0.00000 -0.00065 0.00362 -2.19110 D73 1.22144 -0.06287 0.00000 -0.16756 -0.16767 1.05378 D74 2.87429 0.01413 0.00000 -0.08360 -0.07874 2.79554 D75 -1.97922 -0.04682 0.00000 -0.07427 -0.07710 -2.05633 D76 -0.32638 0.03018 0.00000 0.00969 0.01182 -0.31456 D77 -2.16954 0.02651 0.00000 0.03264 0.03285 -2.13669 D78 2.22994 -0.02014 0.00000 -0.04620 -0.05108 2.17886 D79 2.28797 0.02233 0.00000 0.02612 0.02898 2.31695 D80 0.40426 -0.02432 0.00000 -0.05271 -0.05495 0.34931 D81 -0.89550 0.04154 0.00000 0.02496 0.02775 -0.86775 D82 -2.77921 -0.00511 0.00000 -0.05388 -0.05618 -2.83539 D83 -2.83870 -0.02701 0.00000 -0.01614 -0.01770 -2.85640 D84 -0.72582 0.07150 0.00000 0.10031 0.09939 -0.62643 D85 2.77537 0.02139 0.00000 -0.00031 0.00281 2.77818 D86 0.72732 -0.07962 0.00000 -0.09451 -0.09304 0.63428 Item Value Threshold Converged? Maximum Force 0.236812 0.000450 NO RMS Force 0.037001 0.000300 NO Maximum Displacement 0.299157 0.001800 NO RMS Displacement 0.067892 0.001200 NO Predicted change in Energy=-1.287491D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532703 -1.326960 0.040778 2 6 0 -1.304285 1.393905 0.028413 3 1 0 -1.205350 2.504669 0.040969 4 1 0 -1.616181 -2.439527 0.047418 5 6 0 -1.220751 0.780732 1.418102 6 1 0 -0.353764 1.106595 2.045483 7 1 0 -2.149637 1.215106 1.876253 8 6 0 -1.316323 -0.743718 1.425777 9 1 0 -0.475278 -1.178740 2.020344 10 1 0 -2.275018 -1.052538 1.922427 11 8 0 -0.235256 1.754768 -3.288283 12 8 0 -0.428081 -2.319526 -2.884846 13 6 0 -2.318439 -0.599636 -0.789911 14 1 0 -3.023122 -1.103509 -1.432353 15 6 0 -2.206029 0.810634 -0.802601 16 1 0 -2.815424 1.403508 -1.468342 17 6 0 0.253678 0.596254 -1.216281 18 1 0 0.916580 1.073903 -0.513366 19 6 0 0.209208 -0.685973 -1.177351 20 1 0 0.845890 -1.050189 -0.385335 21 6 0 -0.719069 -1.362400 -2.174470 22 6 0 -0.664788 1.117339 -2.326394 23 8 0 -0.708364 -0.185864 -2.978993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.730464 0.000000 3 H 3.845587 1.115232 0.000000 4 H 1.115714 3.846147 4.961240 0.000000 5 C 2.537066 1.521248 2.206512 3.522103 0.000000 6 H 3.366144 2.248246 2.588027 4.261565 1.118686 7 H 3.195571 2.039878 2.433705 4.121353 1.123126 8 C 1.518293 2.553861 3.532991 2.205801 1.527462 9 H 2.249178 3.357611 4.244813 2.604550 2.181274 10 H 2.041310 3.242638 4.163869 2.423523 2.174098 11 O 4.718374 3.503358 3.547866 5.534073 4.906120 12 O 3.280953 4.800457 5.695384 3.166095 5.362396 13 C 1.355147 2.381673 3.400888 2.139973 2.825891 14 H 2.107461 3.365310 4.300456 2.440113 3.863159 15 C 2.394569 1.357914 2.140730 3.410865 2.429648 16 H 3.373169 2.126948 2.466357 4.301701 3.355949 17 C 2.910345 2.147734 2.711363 3.782760 3.024558 18 H 3.474220 2.308282 2.618581 4.367327 2.895634 19 C 2.220126 2.840849 3.696685 2.811949 3.306416 20 H 2.432258 3.281469 4.126298 2.859952 3.297826 21 C 2.360207 3.576645 4.483176 2.627128 4.213226 22 C 3.511606 2.455720 2.796659 4.380802 3.800481 23 O 3.331764 3.448954 4.075063 3.881017 4.531147 6 7 8 9 10 6 H 0.000000 7 H 1.807090 0.000000 8 C 2.175824 2.175852 0.000000 9 H 2.288701 2.924849 1.118084 0.000000 10 H 2.892787 2.271577 1.123000 1.806815 0.000000 11 O 5.374312 5.534304 5.443666 6.069976 6.260439 12 O 6.004329 6.174580 4.674785 5.036319 5.303425 13 C 3.848458 3.229584 2.436036 3.410299 2.750234 14 H 4.909722 4.133500 3.348360 4.291653 3.437558 15 C 3.410287 2.709803 2.858890 3.862917 3.301810 16 H 4.300569 3.415418 3.903051 4.931047 4.221554 17 C 3.356864 3.965182 3.352745 3.762675 4.354804 18 H 2.857017 3.889974 3.471293 3.664881 4.543252 19 C 3.730536 4.301482 3.017757 3.307053 3.989283 20 H 3.464067 4.384007 2.837114 2.747599 3.881474 21 C 4.902794 5.009832 3.701521 4.205905 4.393354 22 C 4.382940 4.458316 4.238728 4.919556 5.035245 23 O 5.200149 5.254845 4.481385 5.102304 5.218185 11 12 13 14 15 11 O 0.000000 12 O 4.098757 0.000000 13 C 4.015561 3.304577 0.000000 14 H 4.403001 3.212892 1.078516 0.000000 15 C 3.309675 4.158695 1.414800 2.174436 0.000000 16 H 3.176923 4.644015 2.172521 2.515863 1.079849 17 C 2.423717 3.427926 2.868402 3.697743 2.503448 18 H 3.080661 4.352860 3.652746 4.594226 3.147007 19 C 3.257422 2.447483 2.558626 3.269147 2.865945 20 H 4.178967 3.079249 3.221747 4.008534 3.598747 21 C 3.345353 1.226947 2.248732 2.434424 2.969032 22 C 1.231277 3.489977 2.836079 3.360537 2.188935 23 O 2.021273 2.154051 2.748750 2.931258 2.823595 16 17 18 19 20 16 H 0.000000 17 C 3.183486 0.000000 18 H 3.866326 1.077811 0.000000 19 C 3.687684 1.283588 2.009581 0.000000 20 H 4.538585 1.936998 2.129120 1.079494 0.000000 21 C 3.541690 2.387612 3.371971 1.521019 2.397411 22 C 2.333106 1.532143 2.406176 2.310001 3.278420 23 O 3.041032 2.155084 3.210416 2.082777 3.144809 21 22 23 21 C 0.000000 22 C 2.484981 0.000000 23 O 1.425345 1.458122 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 1.169941 1.347124 -0.238053 2 6 0 1.260321 -1.378761 -0.108371 3 1 0 1.312709 -2.490977 -0.045335 4 1 0 1.131934 2.461360 -0.281093 5 6 0 2.541685 -0.702845 0.355786 6 1 0 2.940618 -1.037583 1.345867 7 1 0 3.250290 -1.070592 -0.434185 8 6 0 2.483351 0.822946 0.314581 9 1 0 2.812198 1.246958 1.295492 10 1 0 3.192662 1.199969 -0.470187 11 8 0 -2.192701 -1.950884 0.042737 12 8 0 -1.995772 2.142828 0.093266 13 6 0 0.616503 0.617347 -1.236830 14 1 0 0.150334 1.121401 -2.068583 15 6 0 0.658848 -0.795554 -1.177029 16 1 0 0.210622 -1.391317 -1.958204 17 6 0 -0.391342 -0.716331 1.094110 18 1 0 0.142409 -1.189317 1.902239 19 6 0 -0.418432 0.566943 1.102600 20 1 0 0.158004 0.939482 1.935813 21 6 0 -1.178651 1.236196 -0.032154 22 6 0 -1.191890 -1.247844 -0.099237 23 8 0 -1.887001 0.022466 -0.270283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3891070 0.9024703 0.6766907 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 477.5659381033 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.010833 0.003612 0.001949 Ang= 1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.208238387364 A.U. after 16 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.0044 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 -0.031442039 -0.022709387 0.074770733 2 6 -0.030707651 0.029329802 0.076607030 3 1 0.010621658 -0.007896394 -0.005507342 4 1 0.011493380 0.006091506 -0.005298752 5 6 0.007811831 -0.003191620 -0.015707635 6 1 0.001422343 0.002324674 -0.007228155 7 1 -0.001240600 -0.000519022 0.008632506 8 6 0.006477738 0.004287015 -0.018281733 9 1 0.001075758 -0.002264993 -0.007254982 10 1 -0.000839853 0.000384886 0.008484517 11 8 -0.029259723 0.084465013 0.000418394 12 8 -0.037280046 -0.034781378 0.011766299 13 6 -0.034493803 0.007702210 0.005021680 14 1 -0.009728573 -0.005249465 -0.017827896 15 6 -0.034767239 -0.004680679 0.005623623 16 1 -0.009059064 0.007448587 -0.015203986 17 6 -0.007957809 0.133007858 0.016402702 18 1 0.010250612 0.031251301 -0.004009877 19 6 0.004138640 -0.140188874 0.061760553 20 1 0.008813098 -0.037416713 0.003422982 21 6 0.141048435 0.068280171 -0.060497671 22 6 0.142940474 -0.082952559 -0.065292739 23 8 -0.119317566 -0.032721938 -0.050800251 ------------------------------------------------------------------- Cartesian Forces: Max 0.142940474 RMS 0.046935064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.138686229 RMS 0.024190036 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 --- -0.00304 0.00023 0.00070 0.00437 0.00921 Eigenvalues --- 0.01233 0.01440 0.01568 0.01650 0.01712 Eigenvalues --- 0.02148 0.02812 0.02977 0.03039 0.03160 Eigenvalues --- 0.03520 0.04019 0.04116 0.04285 0.04581 Eigenvalues --- 0.04766 0.05136 0.05932 0.06644 0.06966 Eigenvalues --- 0.07430 0.07668 0.07870 0.09740 0.09761 Eigenvalues --- 0.11104 0.11364 0.11541 0.11743 0.13491 Eigenvalues --- 0.15406 0.16599 0.18746 0.21316 0.26300 Eigenvalues --- 0.28996 0.32125 0.32137 0.32217 0.32557 Eigenvalues --- 0.33400 0.33793 0.36006 0.36805 0.37213 Eigenvalues --- 0.39193 0.40611 0.40794 0.41144 0.45009 Eigenvalues --- 0.48218 0.49547 0.54120 0.67983 0.75122 Eigenvalues --- 0.99056 1.17360 1.31748 Eigenvectors required to have negative eigenvalues: R4 R8 D73 D74 D67 1 0.36261 0.35904 0.28395 0.26959 -0.22166 D81 D82 D69 D68 D36 1 -0.21919 -0.21228 0.19394 0.16152 0.12390 RFO step: Lambda0=1.044971893D-03 Lambda=-1.70423697D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.641 Iteration 1 RMS(Cart)= 0.04858667 RMS(Int)= 0.00308202 Iteration 2 RMS(Cart)= 0.00312076 RMS(Int)= 0.00175648 Iteration 3 RMS(Cart)= 0.00001336 RMS(Int)= 0.00175645 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00175645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10839 -0.00697 0.00000 -0.01069 -0.01069 2.09770 R2 2.86916 -0.01185 0.00000 -0.01983 -0.01984 2.84932 R3 2.56086 0.04158 0.00000 0.03512 0.03532 2.59618 R4 4.19543 0.06574 0.00000 -0.03976 -0.04028 4.15515 R5 2.10748 -0.00698 0.00000 -0.01024 -0.01024 2.09724 R6 2.87474 -0.01088 0.00000 -0.01626 -0.01633 2.85841 R7 2.56609 0.03963 0.00000 0.03067 0.03120 2.59729 R8 4.05863 0.06970 0.00000 -0.02353 -0.02343 4.03520 R9 2.11401 -0.00227 0.00000 -0.00245 -0.00245 2.11157 R10 2.12240 0.00435 0.00000 0.00517 0.00517 2.12757 R11 2.88648 0.00383 0.00000 -0.00045 -0.00057 2.88592 R12 2.11287 -0.00217 0.00000 -0.00210 -0.00210 2.11077 R13 2.12216 0.00436 0.00000 0.00572 0.00572 2.12788 R14 2.32678 0.03319 0.00000 -0.00339 -0.00339 2.32339 R15 2.31859 0.01148 0.00000 -0.00178 -0.00178 2.31681 R16 2.03810 0.01943 0.00000 0.01506 0.01506 2.05316 R17 2.67358 0.01303 0.00000 -0.01145 -0.01069 2.66290 R18 2.04062 0.01858 0.00000 0.01155 0.01155 2.05217 R19 2.03677 0.01754 0.00000 0.01123 0.01123 2.04799 R20 2.42563 0.13869 0.00000 0.07020 0.06956 2.49519 R21 2.89533 0.02008 0.00000 -0.01831 -0.01867 2.87667 R22 2.03995 0.02033 0.00000 0.01165 0.01165 2.05160 R23 2.87431 0.00808 0.00000 -0.02016 -0.01987 2.85444 R24 2.69351 0.01719 0.00000 -0.00772 -0.00693 2.68658 R25 2.75545 0.04122 0.00000 -0.02033 -0.02102 2.73443 A1 1.96957 0.01529 0.00000 0.02283 0.02198 1.99155 A2 2.08917 -0.00594 0.00000 -0.01809 -0.01748 2.07168 A3 1.92823 -0.01698 0.00000 -0.02807 -0.02738 1.90085 A4 2.02154 -0.01041 0.00000 -0.00247 -0.00197 2.01956 A5 1.85228 -0.02320 0.00000 -0.03311 -0.03340 1.81888 A6 1.53442 0.03990 0.00000 0.05578 0.05545 1.58987 A7 1.96741 0.01408 0.00000 0.01737 0.01656 1.98397 A8 2.08704 -0.00427 0.00000 -0.01409 -0.01364 2.07339 A9 1.88817 -0.01545 0.00000 -0.02576 -0.02559 1.86259 A10 2.00687 -0.01057 0.00000 -0.00602 -0.00553 2.00134 A11 1.91759 -0.02236 0.00000 -0.03579 -0.03609 1.88150 A12 1.53831 0.03766 0.00000 0.06461 0.06477 1.60308 A13 2.02357 -0.01179 0.00000 -0.02107 -0.02099 2.00258 A14 1.74299 0.00412 0.00000 0.02196 0.02216 1.76515 A15 1.98606 0.01116 0.00000 0.00036 0.00012 1.98618 A16 1.87501 0.00088 0.00000 -0.00107 -0.00096 1.87405 A17 1.91388 0.00618 0.00000 0.01547 0.01542 1.92929 A18 1.90942 -0.01228 0.00000 -0.01650 -0.01631 1.89311 A19 1.96895 0.01059 0.00000 0.00090 0.00074 1.96970 A20 2.02955 -0.01170 0.00000 -0.02093 -0.02075 2.00880 A21 1.74785 0.00427 0.00000 0.02067 0.02070 1.76855 A22 1.92188 0.00659 0.00000 0.01488 0.01464 1.93652 A23 1.90720 -0.01233 0.00000 -0.01514 -0.01482 1.89238 A24 1.87548 0.00088 0.00000 -0.00109 -0.00097 1.87451 A25 2.08660 0.00505 0.00000 0.00567 0.00570 2.09230 A26 2.08797 -0.00034 0.00000 -0.01084 -0.01124 2.07672 A27 2.10862 -0.00471 0.00000 0.00521 0.00524 2.11385 A28 2.06625 0.00022 0.00000 -0.00349 -0.00390 2.06235 A29 2.11322 0.00290 0.00000 -0.00026 -0.00075 2.11248 A30 2.10362 -0.00314 0.00000 0.00306 0.00256 2.10618 A31 1.47425 -0.02050 0.00000 0.01432 0.01809 1.49235 A32 1.90529 -0.01633 0.00000 -0.01877 -0.01946 1.88583 A33 1.42906 0.03960 0.00000 0.06525 0.06698 1.49604 A34 2.03110 0.02149 0.00000 0.06068 0.05905 2.09016 A35 2.33298 -0.00286 0.00000 -0.05853 -0.06201 2.27097 A36 1.91872 -0.01885 0.00000 -0.00492 -0.00496 1.91376 A37 1.90947 -0.01752 0.00000 0.00363 0.00410 1.91357 A38 1.53357 -0.02220 0.00000 -0.02547 -0.02516 1.50841 A39 1.32065 0.04006 0.00000 0.06904 0.07154 1.39218 A40 1.91650 0.03109 0.00000 0.06420 0.06349 1.97999 A41 2.03254 -0.03377 0.00000 -0.05293 -0.05343 1.97911 A42 2.33351 0.00300 0.00000 -0.00883 -0.01000 2.32351 A43 2.19165 0.04590 0.00000 0.06893 0.06393 2.25559 A44 1.89161 -0.01528 0.00000 0.00688 -0.00152 1.89009 A45 1.56915 0.06617 0.00000 0.10280 0.10083 1.66997 A46 2.13291 0.06446 0.00000 0.08944 0.08292 2.21582 A47 1.69459 0.01955 0.00000 0.05369 0.04699 1.74158 A48 1.60903 0.05310 0.00000 0.08379 0.08084 1.68987 A49 2.07755 -0.02886 0.00000 -0.05214 -0.05289 2.02467 D1 -3.12825 0.00373 0.00000 -0.01627 -0.01691 3.13803 D2 0.91046 -0.00520 0.00000 -0.01926 -0.01959 0.89087 D3 -1.10291 -0.00389 0.00000 -0.02196 -0.02222 -1.12513 D4 -0.62811 0.00026 0.00000 -0.01992 -0.01998 -0.64809 D5 -2.87259 -0.00867 0.00000 -0.02291 -0.02266 -2.89525 D6 1.39723 -0.00736 0.00000 -0.02561 -0.02529 1.37193 D7 1.04074 0.03113 0.00000 0.02698 0.02628 1.06701 D8 -1.20375 0.02221 0.00000 0.02400 0.02360 -1.18015 D9 3.06607 0.02351 0.00000 0.02130 0.02097 3.08704 D10 0.00785 -0.00223 0.00000 -0.00377 -0.00390 0.00396 D11 -3.13537 -0.00050 0.00000 0.02448 0.02435 -3.11101 D12 -2.44598 -0.00649 0.00000 -0.01614 -0.01623 -2.46222 D13 0.69398 -0.00476 0.00000 0.01211 0.01201 0.70600 D14 1.97093 0.00080 0.00000 -0.00651 -0.00639 1.96454 D15 -1.17229 0.00253 0.00000 0.02174 0.02186 -1.15043 D16 3.09572 -0.00906 0.00000 -0.00637 -0.00621 3.08951 D17 -1.26295 0.01441 0.00000 0.05305 0.05265 -1.21030 D18 1.11611 0.01385 0.00000 0.03173 0.03006 1.14618 D19 -1.04687 -0.01494 0.00000 -0.01577 -0.01485 -1.06172 D20 0.87765 0.00853 0.00000 0.04365 0.04400 0.92165 D21 -3.02647 0.00797 0.00000 0.02233 0.02142 -3.00506 D22 0.98315 -0.01605 0.00000 -0.00476 -0.00455 0.97860 D23 2.90767 0.00742 0.00000 0.05467 0.05431 2.96198 D24 -0.99645 0.00686 0.00000 0.03335 0.03172 -0.96473 D25 -0.87103 0.00537 0.00000 0.00825 0.00843 -0.86260 D26 1.13620 0.00402 0.00000 0.01172 0.01186 1.14806 D27 -3.11482 -0.00333 0.00000 0.00531 0.00571 -3.10911 D28 2.93773 0.00787 0.00000 0.01725 0.01717 2.95490 D29 -1.33822 0.00652 0.00000 0.02072 0.02060 -1.31762 D30 0.69395 -0.00083 0.00000 0.01430 0.01445 0.70839 D31 1.23625 -0.02059 0.00000 -0.03808 -0.03800 1.19825 D32 -3.03970 -0.02194 0.00000 -0.03460 -0.03457 -3.07428 D33 -1.00753 -0.02929 0.00000 -0.04102 -0.04073 -1.04826 D34 -3.13248 -0.00008 0.00000 -0.02122 -0.02106 3.12964 D35 0.02326 0.00181 0.00000 0.03512 0.03515 0.05841 D36 -0.70674 0.00440 0.00000 -0.01787 -0.01784 -0.72457 D37 2.44900 0.00629 0.00000 0.03846 0.03837 2.48738 D38 1.23237 -0.00368 0.00000 -0.02710 -0.02703 1.20534 D39 -1.89508 -0.00179 0.00000 0.02923 0.02918 -1.86590 D40 1.04671 -0.01325 0.00000 -0.04810 -0.04685 0.99986 D41 3.07181 0.00157 0.00000 0.01996 0.02015 3.09196 D42 -1.32011 -0.00521 0.00000 0.03620 0.03626 -1.28384 D43 -1.10772 -0.00649 0.00000 -0.03021 -0.02983 -1.13755 D44 0.91737 0.00833 0.00000 0.03784 0.03718 0.95455 D45 2.80864 0.00156 0.00000 0.05408 0.05329 2.86193 D46 -3.13146 -0.00656 0.00000 -0.04371 -0.04248 3.10925 D47 -1.10637 0.00825 0.00000 0.02435 0.02453 -1.08184 D48 0.78490 0.00148 0.00000 0.04059 0.04064 0.82554 D49 -0.04102 0.00010 0.00000 0.00388 0.00378 -0.03724 D50 2.25818 -0.00110 0.00000 -0.01114 -0.01138 2.24679 D51 -1.96885 -0.00353 0.00000 -0.01278 -0.01297 -1.98182 D52 -2.33954 0.00123 0.00000 0.01896 0.01906 -2.32048 D53 -0.04035 0.00003 0.00000 0.00393 0.00390 -0.03646 D54 2.01580 -0.00239 0.00000 0.00230 0.00231 2.01812 D55 1.89143 0.00376 0.00000 0.02091 0.02096 1.91239 D56 -2.09257 0.00256 0.00000 0.00588 0.00580 -2.08676 D57 -0.03641 0.00014 0.00000 0.00425 0.00422 -0.03219 D58 -0.00050 0.00075 0.00000 0.00659 0.00654 0.00604 D59 3.12702 -0.00108 0.00000 -0.04945 -0.04949 3.07754 D60 3.13944 0.00251 0.00000 0.03520 0.03515 -3.10859 D61 -0.01622 0.00068 0.00000 -0.02084 -0.02088 -0.03709 D62 0.06624 0.00264 0.00000 -0.01097 -0.01126 0.05498 D63 -1.58959 0.02265 0.00000 -0.00827 -0.00893 -1.59852 D64 1.51888 0.03089 0.00000 0.05482 0.05572 1.57461 D65 1.69549 -0.02185 0.00000 0.01909 0.02178 1.71727 D66 0.03967 -0.00184 0.00000 0.02179 0.02411 0.06378 D67 -3.13505 0.00640 0.00000 0.08488 0.08876 -3.04628 D68 -1.47152 -0.02946 0.00000 -0.07550 -0.07725 -1.54878 D69 -3.12735 -0.00945 0.00000 -0.07280 -0.07492 3.08091 D70 -0.01888 -0.00121 0.00000 -0.00972 -0.01027 -0.02915 D71 2.35032 -0.03854 0.00000 -0.08152 -0.08455 2.26577 D72 -2.19110 0.02855 0.00000 0.04974 0.05361 -2.13749 D73 1.05378 -0.05099 0.00000 -0.19392 -0.19215 0.86162 D74 2.79554 0.01610 0.00000 -0.06266 -0.05400 2.74154 D75 -2.05633 -0.04198 0.00000 -0.07945 -0.08225 -2.13858 D76 -0.31456 0.02510 0.00000 0.05181 0.05590 -0.25866 D77 -2.13669 0.02719 0.00000 0.11034 0.11087 -2.02582 D78 2.17886 -0.01842 0.00000 0.00146 -0.00268 2.17618 D79 2.31695 0.02451 0.00000 0.06838 0.07119 2.38814 D80 0.34931 -0.02110 0.00000 -0.04051 -0.04236 0.30695 D81 -0.86775 0.03560 0.00000 0.15187 0.15394 -0.71381 D82 -2.83539 -0.01001 0.00000 0.04298 0.04039 -2.79500 D83 -2.85640 -0.01800 0.00000 -0.00618 -0.00784 -2.86423 D84 -0.62643 0.05560 0.00000 0.11339 0.11171 -0.51472 D85 2.77818 0.01571 0.00000 -0.01668 -0.01192 2.76626 D86 0.63428 -0.06139 0.00000 -0.12874 -0.12694 0.50735 Item Value Threshold Converged? Maximum Force 0.138686 0.000450 NO RMS Force 0.024190 0.000300 NO Maximum Displacement 0.217195 0.001800 NO RMS Displacement 0.049503 0.001200 NO Predicted change in Energy=-8.935539D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.549841 -1.331256 0.056736 2 6 0 -1.334487 1.383647 0.019481 3 1 0 -1.234876 2.488862 0.003322 4 1 0 -1.616664 -2.439254 0.046751 5 6 0 -1.209433 0.782720 1.401953 6 1 0 -0.320987 1.129701 1.984047 7 1 0 -2.125434 1.201748 1.904863 8 6 0 -1.301156 -0.741554 1.421964 9 1 0 -0.442237 -1.186121 1.980751 10 1 0 -2.243494 -1.034305 1.964395 11 8 0 -0.140693 1.800958 -3.296811 12 8 0 -0.443133 -2.299800 -2.912999 13 6 0 -2.389412 -0.612319 -0.759158 14 1 0 -3.102552 -1.131053 -1.393824 15 6 0 -2.284328 0.792760 -0.779078 16 1 0 -2.892742 1.384287 -1.456752 17 6 0 0.254450 0.606126 -1.176515 18 1 0 0.910934 1.142885 -0.501655 19 6 0 0.197747 -0.712060 -1.125337 20 1 0 0.801509 -1.139860 -0.330912 21 6 0 -0.659671 -1.318110 -2.211226 22 6 0 -0.549854 1.107234 -2.367850 23 8 0 -0.666151 -0.166400 -3.044707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.723686 0.000000 3 H 3.833453 1.109812 0.000000 4 H 1.110056 3.833398 4.943074 0.000000 5 C 2.528711 1.512607 2.206295 3.519023 0.000000 6 H 3.358708 2.225127 2.570172 4.262550 1.117392 7 H 3.187944 2.052645 2.462847 4.119262 1.125860 8 C 1.507793 2.546478 3.528814 2.207474 1.527163 9 H 2.224788 3.353565 4.247823 2.586499 2.190874 10 H 2.051462 3.233493 4.156420 2.458487 2.164995 11 O 4.800286 3.549237 3.544196 5.597972 4.925180 12 O 3.313941 4.791840 5.662425 3.186965 5.357980 13 C 1.373839 2.388101 3.395829 2.141103 2.829998 14 H 2.134273 3.383372 4.306276 2.448369 3.881082 15 C 2.397812 1.374424 2.142489 3.402012 2.431542 16 H 3.386474 2.146491 2.469903 4.302134 3.371588 17 C 2.920586 2.135337 2.674846 3.777802 2.970292 18 H 3.533920 2.317641 2.582858 4.418283 2.872176 19 C 2.198810 2.837311 3.684044 2.765697 3.256027 20 H 2.390764 3.324657 4.174471 2.771032 3.277656 21 C 2.436438 3.568042 4.441635 2.696528 4.215541 22 C 3.581177 2.528122 2.828535 4.421082 3.840803 23 O 3.428812 3.498367 4.082199 3.953031 4.579167 6 7 8 9 10 6 H 0.000000 7 H 1.807619 0.000000 8 C 2.185924 2.165421 0.000000 9 H 2.318996 2.922469 1.116971 0.000000 10 H 2.894709 2.239959 1.126027 1.807717 0.000000 11 O 5.326402 5.599612 5.484330 6.071757 6.335675 12 O 5.979753 6.188923 4.685748 5.018871 5.350864 13 C 3.852037 3.233811 2.440963 3.409962 2.759911 14 H 4.925254 4.156689 3.365323 4.297449 3.467705 15 C 3.406332 2.719570 2.857505 3.863409 3.296435 16 H 4.303235 3.452903 3.916548 4.942509 4.239735 17 C 3.254906 3.938718 3.314852 3.696735 4.335441 18 H 2.774260 3.874832 3.484934 3.663015 4.557628 19 C 3.650950 4.271058 2.955727 3.206571 3.950942 20 H 3.430735 4.364495 2.766301 2.625421 3.814659 21 C 4.868963 5.043841 3.734165 4.199687 4.474914 22 C 4.357969 4.554938 4.283125 4.917458 5.120835 23 O 5.204554 5.338500 4.548097 5.132757 5.322817 11 12 13 14 15 11 O 0.000000 12 O 4.129769 0.000000 13 C 4.161769 3.357771 0.000000 14 H 4.581556 3.278166 1.086487 0.000000 15 C 3.456965 4.184201 1.409144 2.179097 0.000000 16 H 3.336645 4.657653 2.174031 2.524860 1.085962 17 C 2.465647 3.456356 2.940885 3.786090 2.576466 18 H 3.058084 4.415897 3.746910 4.698386 3.226336 19 C 3.338428 2.475354 2.614848 3.337606 2.923196 20 H 4.281672 3.092210 3.262465 4.046178 3.668551 21 C 3.343115 1.226005 2.366146 2.582790 3.024290 22 C 1.229485 3.452022 2.988098 3.531986 2.373076 23 O 2.051867 2.149064 2.896931 3.097099 2.944751 16 17 18 19 20 16 H 0.000000 17 C 3.254056 0.000000 18 H 3.929177 1.083752 0.000000 19 C 3.749083 1.320397 2.082891 0.000000 20 H 4.613710 2.015635 2.291736 1.085658 0.000000 21 C 3.585915 2.368317 3.383183 1.510502 2.387970 22 C 2.529028 1.522266 2.370201 2.326494 3.320351 23 O 3.143873 2.221361 3.266272 2.174407 3.235171 21 22 23 21 C 0.000000 22 C 2.432876 0.000000 23 O 1.421678 1.446998 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 1.232126 1.334445 -0.209665 2 6 0 1.234500 -1.388736 -0.157233 3 1 0 1.231222 -2.498067 -0.124707 4 1 0 1.201153 2.444038 -0.217838 5 6 0 2.506442 -0.769199 0.377855 6 1 0 2.833186 -1.157973 1.373173 7 1 0 3.257057 -1.121642 -0.383671 8 6 0 2.496194 0.757928 0.376166 9 1 0 2.780255 1.160412 1.378632 10 1 0 3.266465 1.118191 -0.361959 11 8 0 -2.265159 -1.943685 0.046488 12 8 0 -1.960410 2.174688 0.080015 13 6 0 0.705611 0.651870 -1.279389 14 1 0 0.273879 1.200333 -2.112005 15 6 0 0.707982 -0.757119 -1.258542 16 1 0 0.245953 -1.323866 -2.061436 17 6 0 -0.380243 -0.733246 1.076705 18 1 0 0.106362 -1.295452 1.865158 19 6 0 -0.362802 0.586703 1.106334 20 1 0 0.218541 0.992662 1.928461 21 6 0 -1.191346 1.222123 0.014834 22 6 0 -1.284948 -1.208040 -0.051733 23 8 0 -1.948828 0.056620 -0.283478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3690585 0.8782804 0.6663573 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 474.5848291257 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.007149 0.003309 0.010352 Ang= -1.49 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) = 0.117453985705 A.U. after 16 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.0025 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 -0.031774751 -0.010751567 0.046891646 2 6 -0.030972029 0.017010883 0.049114882 3 1 0.009943324 -0.004932424 -0.004486695 4 1 0.010891450 0.003372825 -0.004422530 5 6 0.005566240 -0.002572526 -0.010948505 6 1 0.001762454 0.000932281 -0.005390207 7 1 0.000580272 0.000128284 0.007066914 8 6 0.003981456 0.004188502 -0.012817664 9 1 0.001595479 -0.001089164 -0.005392842 10 1 0.000822434 -0.000247423 0.007000610 11 8 -0.026186300 0.067085005 0.009372650 12 8 -0.032539852 -0.029591916 0.014575913 13 6 -0.017943400 0.003082687 0.004591476 14 1 -0.004202628 -0.002839120 -0.012540023 15 6 -0.015886808 -0.003052808 0.001509960 16 1 -0.004187249 0.004177862 -0.010995588 17 6 -0.018419050 0.089977901 0.013330030 18 1 0.007052731 0.019715998 -0.006238354 19 6 -0.010764766 -0.085464218 0.044975942 20 1 0.004819667 -0.027541038 -0.003163111 21 6 0.119521805 0.051328932 -0.049026524 22 6 0.119893500 -0.075733143 -0.051317109 23 8 -0.093553982 -0.017185811 -0.021690871 ------------------------------------------------------------------- Cartesian Forces: Max 0.119893500 RMS 0.035526172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082996373 RMS 0.015579628 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 --- -0.00294 0.00029 0.00162 0.00537 0.01010 Eigenvalues --- 0.01270 0.01459 0.01564 0.01644 0.01769 Eigenvalues --- 0.02464 0.02805 0.02993 0.03032 0.03151 Eigenvalues --- 0.03497 0.04043 0.04122 0.04349 0.04487 Eigenvalues --- 0.04862 0.05165 0.05940 0.06654 0.06959 Eigenvalues --- 0.07429 0.07665 0.07861 0.09709 0.09913 Eigenvalues --- 0.11072 0.11254 0.11491 0.11660 0.13452 Eigenvalues --- 0.14046 0.16532 0.18605 0.21054 0.26215 Eigenvalues --- 0.28988 0.32029 0.32136 0.32147 0.32554 Eigenvalues --- 0.33397 0.33699 0.36001 0.36719 0.37209 Eigenvalues --- 0.39200 0.40579 0.40791 0.41141 0.44816 Eigenvalues --- 0.48157 0.49632 0.53685 0.67944 0.75032 Eigenvalues --- 0.96973 1.17177 1.30995 Eigenvectors required to have negative eigenvalues: R4 D81 R8 D82 D69 1 0.38200 -0.30935 0.27341 -0.27255 0.21970 D4 D20 D63 D6 D5 1 0.18008 -0.17561 0.17312 0.16781 0.16483 RFO step: Lambda0=2.729085165D-03 Lambda=-1.10590238D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.04524606 RMS(Int)= 0.00418328 Iteration 2 RMS(Cart)= 0.00312026 RMS(Int)= 0.00188922 Iteration 3 RMS(Cart)= 0.00002424 RMS(Int)= 0.00188909 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00188909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09770 -0.00398 0.00000 -0.00772 -0.00772 2.08998 R2 2.84932 -0.00657 0.00000 -0.00699 -0.00710 2.84222 R3 2.59618 0.02242 0.00000 0.03353 0.03426 2.63044 R4 4.15515 0.03899 0.00000 -0.11176 -0.11179 4.04336 R5 2.09724 -0.00395 0.00000 -0.00543 -0.00543 2.09181 R6 2.85841 -0.00665 0.00000 -0.01529 -0.01550 2.84292 R7 2.59729 0.02199 0.00000 0.03287 0.03322 2.63051 R8 4.03520 0.04089 0.00000 -0.05534 -0.05580 3.97940 R9 2.11157 -0.00112 0.00000 -0.00103 -0.00103 2.11053 R10 2.12757 0.00273 0.00000 0.00372 0.00372 2.13129 R11 2.88592 0.00249 0.00000 -0.00212 -0.00252 2.88340 R12 2.11077 -0.00104 0.00000 -0.00019 -0.00019 2.11057 R13 2.12788 0.00275 0.00000 0.00304 0.00304 2.13092 R14 2.32339 0.02206 0.00000 -0.00331 -0.00331 2.32008 R15 2.31681 0.00960 0.00000 -0.00232 -0.00232 2.31450 R16 2.05316 0.01144 0.00000 0.00994 0.00994 2.06310 R17 2.66290 0.00744 0.00000 -0.01501 -0.01385 2.64905 R18 2.05217 0.01148 0.00000 0.01195 0.01195 2.06412 R19 2.04799 0.01015 0.00000 0.00922 0.00922 2.05721 R20 2.49519 0.08300 0.00000 0.06443 0.06397 2.55916 R21 2.87667 0.00595 0.00000 -0.02683 -0.02657 2.85010 R22 2.05160 0.01122 0.00000 0.00599 0.00599 2.05758 R23 2.85444 0.00053 0.00000 -0.01836 -0.01837 2.83606 R24 2.68658 0.01068 0.00000 -0.01998 -0.02088 2.66570 R25 2.73443 0.02564 0.00000 -0.01234 -0.01199 2.72244 A1 1.99155 0.00921 0.00000 0.01588 0.01528 2.00683 A2 2.07168 -0.00338 0.00000 -0.01227 -0.01130 2.06038 A3 1.90085 -0.01149 0.00000 -0.04240 -0.04219 1.85866 A4 2.01956 -0.00333 0.00000 -0.01730 -0.01784 2.00172 A5 1.81888 -0.01529 0.00000 -0.00022 0.00014 1.81902 A6 1.58987 0.02235 0.00000 0.06281 0.06268 1.65255 A7 1.98397 0.00819 0.00000 0.01476 0.01389 1.99786 A8 2.07339 -0.00242 0.00000 -0.01515 -0.01455 2.05885 A9 1.86259 -0.01078 0.00000 -0.01646 -0.01618 1.84641 A10 2.00134 -0.00292 0.00000 0.00649 0.00679 2.00813 A11 1.88150 -0.01450 0.00000 -0.04154 -0.04153 1.83998 A12 1.60308 0.02072 0.00000 0.04849 0.04828 1.65136 A13 2.00258 -0.00783 0.00000 -0.01659 -0.01622 1.98635 A14 1.76515 0.00420 0.00000 0.02376 0.02367 1.78882 A15 1.98618 0.00577 0.00000 -0.01029 -0.01058 1.97560 A16 1.87405 0.00020 0.00000 -0.00152 -0.00144 1.87261 A17 1.92929 0.00482 0.00000 0.01611 0.01573 1.94502 A18 1.89311 -0.00802 0.00000 -0.01090 -0.01037 1.88274 A19 1.96970 0.00587 0.00000 0.00341 0.00326 1.97295 A20 2.00880 -0.00786 0.00000 -0.02441 -0.02448 1.98433 A21 1.76855 0.00416 0.00000 0.02497 0.02528 1.79383 A22 1.93652 0.00475 0.00000 0.01091 0.01079 1.94731 A23 1.89238 -0.00799 0.00000 -0.01171 -0.01165 1.88073 A24 1.87451 0.00024 0.00000 -0.00240 -0.00226 1.87225 A25 2.09230 0.00350 0.00000 0.00445 0.00406 2.09635 A26 2.07672 -0.00027 0.00000 -0.01020 -0.01058 2.06614 A27 2.11385 -0.00328 0.00000 0.00455 0.00419 2.11804 A28 2.06235 -0.00015 0.00000 -0.01055 -0.01099 2.05136 A29 2.11248 0.00194 0.00000 -0.00069 -0.00055 2.11193 A30 2.10618 -0.00186 0.00000 0.01009 0.01024 2.11643 A31 1.49235 -0.01063 0.00000 -0.01206 -0.01171 1.48064 A32 1.88583 -0.00976 0.00000 0.01423 0.01332 1.89915 A33 1.49604 0.02263 0.00000 0.03937 0.04147 1.53751 A34 2.09016 0.01384 0.00000 0.02891 0.02867 2.11883 A35 2.27097 -0.00435 0.00000 -0.01324 -0.01437 2.25660 A36 1.91376 -0.01005 0.00000 -0.02175 -0.02173 1.89203 A37 1.91357 -0.01124 0.00000 -0.02299 -0.02283 1.89074 A38 1.50841 -0.01218 0.00000 0.01806 0.02267 1.53108 A39 1.39218 0.02372 0.00000 0.09198 0.09398 1.48616 A40 1.97999 0.02096 0.00000 0.07839 0.07595 2.05593 A41 1.97911 -0.01981 0.00000 -0.03117 -0.03210 1.94702 A42 2.32351 -0.00132 0.00000 -0.05177 -0.05754 2.26597 A43 2.25559 0.02760 0.00000 0.04208 0.03504 2.29063 A44 1.89009 -0.00913 0.00000 0.03460 0.02952 1.91961 A45 1.66997 0.03984 0.00000 0.08423 0.08212 1.75209 A46 2.21582 0.03794 0.00000 0.06714 0.06007 2.27589 A47 1.74158 0.01384 0.00000 0.05059 0.04265 1.78423 A48 1.68987 0.03048 0.00000 0.07927 0.07612 1.76600 A49 2.02467 -0.01732 0.00000 -0.04601 -0.04670 1.97797 D1 3.13803 0.00068 0.00000 -0.03286 -0.03329 3.10474 D2 0.89087 -0.00444 0.00000 -0.02934 -0.02950 0.86138 D3 -1.12513 -0.00378 0.00000 -0.03096 -0.03100 -1.15613 D4 -0.64809 0.00292 0.00000 -0.05643 -0.05650 -0.70459 D5 -2.89525 -0.00220 0.00000 -0.05291 -0.05271 -2.94796 D6 1.37193 -0.00154 0.00000 -0.05453 -0.05422 1.31772 D7 1.06701 0.01969 0.00000 0.01047 0.00999 1.07701 D8 -1.18015 0.01456 0.00000 0.01400 0.01379 -1.16636 D9 3.08704 0.01522 0.00000 0.01238 0.01228 3.09932 D10 0.00396 -0.00033 0.00000 -0.02049 -0.02058 -0.01662 D11 -3.11101 0.00166 0.00000 0.03020 0.02991 -3.08110 D12 -2.46222 -0.00750 0.00000 -0.00644 -0.00671 -2.46893 D13 0.70600 -0.00551 0.00000 0.04425 0.04378 0.74978 D14 1.96454 -0.00116 0.00000 -0.03528 -0.03520 1.92934 D15 -1.15043 0.00084 0.00000 0.01541 0.01529 -1.13514 D16 3.08951 -0.00576 0.00000 0.01686 0.01657 3.10608 D17 -1.21030 0.01117 0.00000 0.10490 0.10291 -1.10739 D18 1.14618 0.00727 0.00000 0.02000 0.02048 1.16666 D19 -1.06172 -0.00947 0.00000 0.01359 0.01336 -1.04837 D20 0.92165 0.00746 0.00000 0.10163 0.09970 1.02135 D21 -3.00506 0.00356 0.00000 0.01672 0.01727 -2.98779 D22 0.97860 -0.00867 0.00000 0.01397 0.01410 0.99271 D23 2.96198 0.00826 0.00000 0.10201 0.10045 3.06243 D24 -0.96473 0.00436 0.00000 0.01711 0.01802 -0.94671 D25 -0.86260 0.00442 0.00000 0.00212 0.00246 -0.86014 D26 1.14806 0.00379 0.00000 0.00742 0.00770 1.15576 D27 -3.10911 -0.00066 0.00000 0.00408 0.00464 -3.10447 D28 2.95490 0.00172 0.00000 0.00046 0.00035 2.95526 D29 -1.31762 0.00108 0.00000 0.00575 0.00559 -1.31204 D30 0.70839 -0.00337 0.00000 0.00241 0.00253 0.71092 D31 1.19825 -0.01378 0.00000 -0.03730 -0.03677 1.16148 D32 -3.07428 -0.01441 0.00000 -0.03200 -0.03153 -3.10581 D33 -1.04826 -0.01886 0.00000 -0.03535 -0.03459 -1.08285 D34 3.12964 -0.00134 0.00000 -0.02761 -0.02714 3.10250 D35 0.05841 -0.00019 0.00000 -0.00933 -0.00918 0.04922 D36 -0.72457 0.00583 0.00000 -0.01302 -0.01291 -0.73748 D37 2.48738 0.00698 0.00000 0.00526 0.00505 2.49242 D38 1.20534 -0.00059 0.00000 -0.03381 -0.03331 1.17203 D39 -1.86590 0.00056 0.00000 -0.01553 -0.01535 -1.88125 D40 0.99986 -0.00907 0.00000 0.00838 0.00869 1.00855 D41 3.09196 0.00110 0.00000 0.03630 0.03642 3.12837 D42 -1.28384 -0.00260 0.00000 0.02647 0.02809 -1.25576 D43 -1.13755 -0.00454 0.00000 0.02349 0.02311 -1.11444 D44 0.95455 0.00562 0.00000 0.05141 0.05084 1.00539 D45 2.86193 0.00193 0.00000 0.04158 0.04251 2.90444 D46 3.10925 -0.00634 0.00000 0.00655 0.00728 3.11652 D47 -1.08184 0.00382 0.00000 0.03447 0.03500 -1.04684 D48 0.82554 0.00013 0.00000 0.02464 0.02667 0.85222 D49 -0.03724 0.00008 0.00000 0.03361 0.03391 -0.00332 D50 2.24679 -0.00153 0.00000 0.01230 0.01225 2.25905 D51 -1.98182 -0.00335 0.00000 0.00857 0.00858 -1.97324 D52 -2.32048 0.00162 0.00000 0.05126 0.05170 -2.26878 D53 -0.03646 0.00002 0.00000 0.02995 0.03005 -0.00641 D54 2.01812 -0.00180 0.00000 0.02622 0.02637 2.04449 D55 1.91239 0.00341 0.00000 0.05039 0.05075 1.96314 D56 -2.08676 0.00181 0.00000 0.02908 0.02909 -2.05768 D57 -0.03219 -0.00001 0.00000 0.02535 0.02541 -0.00678 D58 0.00604 -0.00024 0.00000 -0.01641 -0.01647 -0.01043 D59 3.07754 -0.00122 0.00000 -0.03507 -0.03493 3.04261 D60 -3.10859 0.00167 0.00000 0.03493 0.03469 -3.07391 D61 -0.03709 0.00069 0.00000 0.01627 0.01623 -0.02087 D62 0.05498 0.00174 0.00000 -0.03021 -0.02990 0.02508 D63 -1.59852 0.01282 0.00000 -0.07134 -0.07492 -1.67344 D64 1.57461 0.01748 0.00000 0.05466 0.05641 1.63102 D65 1.71727 -0.01179 0.00000 -0.02526 -0.02473 1.69254 D66 0.06378 -0.00071 0.00000 -0.06639 -0.06976 -0.00598 D67 -3.04628 0.00394 0.00000 0.05961 0.06158 -2.98470 D68 -1.54878 -0.01648 0.00000 -0.07196 -0.07332 -1.62210 D69 3.08091 -0.00540 0.00000 -0.11310 -0.11835 2.96257 D70 -0.02915 -0.00074 0.00000 0.01290 0.01299 -0.01616 D71 2.26577 -0.03370 0.00000 -0.14045 -0.14099 2.12478 D72 -2.13749 0.02347 0.00000 0.01571 0.01866 -2.11884 D73 0.86162 -0.04017 0.00000 -0.16148 -0.16348 0.69814 D74 2.74154 0.01700 0.00000 -0.00532 -0.00383 2.73771 D75 -2.13858 -0.03649 0.00000 -0.11228 -0.11381 -2.25239 D76 -0.25866 0.02068 0.00000 0.04388 0.04584 -0.21282 D77 -2.02582 0.02298 0.00000 0.10764 0.10975 -1.91607 D78 2.17618 -0.01940 0.00000 -0.04877 -0.05223 2.12395 D79 2.38814 0.02472 0.00000 0.09445 0.09733 2.48547 D80 0.30695 -0.01767 0.00000 -0.06195 -0.06464 0.24231 D81 -0.71381 0.03016 0.00000 0.24962 0.24558 -0.46823 D82 -2.79500 -0.01222 0.00000 0.09321 0.08360 -2.71139 D83 -2.86423 -0.01033 0.00000 0.00617 0.00143 -2.86280 D84 -0.51472 0.03962 0.00000 0.11815 0.11715 -0.39757 D85 2.76626 0.01078 0.00000 -0.00336 0.00050 2.76676 D86 0.50735 -0.04325 0.00000 -0.11485 -0.11352 0.39383 Item Value Threshold Converged? Maximum Force 0.082996 0.000450 NO RMS Force 0.015580 0.000300 NO Maximum Displacement 0.245820 0.001800 NO RMS Displacement 0.045727 0.001200 NO Predicted change in Energy=-5.721848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.542361 -1.319190 0.055704 2 6 0 -1.359681 1.381222 0.007580 3 1 0 -1.253755 2.481943 -0.042442 4 1 0 -1.584264 -2.424128 0.032707 5 6 0 -1.193961 0.801256 1.385772 6 1 0 -0.280518 1.159887 1.919015 7 1 0 -2.087368 1.216954 1.934427 8 6 0 -1.294271 -0.721024 1.413193 9 1 0 -0.432016 -1.179695 1.954978 10 1 0 -2.229688 -0.993892 1.980728 11 8 0 -0.110191 1.850200 -3.245565 12 8 0 -0.408757 -2.301574 -2.943979 13 6 0 -2.444998 -0.613313 -0.734588 14 1 0 -3.156722 -1.149512 -1.365342 15 6 0 -2.350045 0.784888 -0.767816 16 1 0 -2.972329 1.379479 -1.440359 17 6 0 0.235043 0.600016 -1.124236 18 1 0 0.867546 1.156608 -0.434846 19 6 0 0.173486 -0.752400 -1.090046 20 1 0 0.783663 -1.269943 -0.351550 21 6 0 -0.586897 -1.299578 -2.262544 22 6 0 -0.477475 1.077925 -2.364641 23 8 0 -0.636946 -0.157295 -3.088713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.707012 0.000000 3 H 3.813337 1.106937 0.000000 4 H 1.105972 3.812055 4.917766 0.000000 5 C 2.527203 1.504406 2.206373 3.519407 0.000000 6 H 3.348134 2.206165 2.557799 4.254771 1.116845 7 H 3.202914 2.066216 2.490606 4.138494 1.127831 8 C 1.504038 2.529717 3.518453 2.211425 1.525828 9 H 2.204443 3.348316 4.251181 2.563477 2.197435 10 H 2.069772 3.208020 4.138489 2.501386 2.156214 11 O 4.795260 3.516265 3.459312 5.584787 4.870742 12 O 3.353838 4.814452 5.658178 3.202733 5.384315 13 C 1.391969 2.388911 3.388028 2.146779 2.839370 14 H 2.157388 3.393948 4.307994 2.460043 3.902122 15 C 2.399517 1.392004 2.146629 3.394855 2.444328 16 H 3.400857 2.167294 2.474489 4.308605 3.388798 17 C 2.869630 2.105810 2.632194 3.714007 2.895287 18 H 3.489680 2.281827 2.531880 4.364820 2.773218 19 C 2.139655 2.847407 3.687203 2.673001 3.226985 20 H 2.361920 3.428057 4.280569 2.662119 3.349500 21 C 2.507503 3.596853 4.435477 2.743635 4.253497 22 C 3.569063 2.549061 2.822496 4.385959 3.828250 23 O 3.472338 3.532196 4.077475 3.972305 4.609783 6 7 8 9 10 6 H 0.000000 7 H 1.807816 0.000000 8 C 2.195763 2.157880 0.000000 9 H 2.344758 2.912823 1.116868 0.000000 10 H 2.905484 2.215906 1.127634 1.807432 0.000000 11 O 5.213293 5.580551 5.451355 6.027395 6.316270 12 O 5.970500 6.244727 4.718816 5.025827 5.410967 13 C 3.856270 3.255982 2.439004 3.406854 2.750298 14 H 4.938914 4.199066 3.372326 4.295283 3.475599 15 C 3.412130 2.749145 2.852934 3.866786 3.276131 16 H 4.310389 3.492671 3.920555 4.952866 4.229449 17 C 3.136978 3.889681 3.243839 3.618549 4.272732 18 H 2.618916 3.787956 3.407962 3.585866 4.478003 19 C 3.594079 4.258785 2.901982 3.133909 3.906817 20 H 3.491707 4.433189 2.780906 2.608849 3.820473 21 C 4.860892 5.118487 3.787631 4.222068 4.560435 22 C 4.288964 4.592719 4.263262 4.874221 5.122978 23 O 5.190312 5.405943 4.584433 5.150351 5.379214 11 12 13 14 15 11 O 0.000000 12 O 4.173408 0.000000 13 C 4.221993 3.446435 0.000000 14 H 4.670638 3.372040 1.091747 0.000000 15 C 3.505864 4.246238 1.401815 2.179373 0.000000 16 H 3.416458 4.731061 2.178855 2.536814 1.092287 17 C 2.486401 3.484992 2.967594 3.824010 2.616084 18 H 3.055681 4.459117 3.767681 4.730618 3.256062 19 C 3.391205 2.485159 2.646159 3.365081 2.972423 20 H 4.348516 3.034273 3.316946 4.070492 3.770376 21 C 3.333869 1.224779 2.501630 2.726076 3.112539 22 C 1.227736 3.429486 3.064067 3.624698 2.478354 23 O 2.081373 2.161238 3.003150 3.209949 3.034630 16 17 18 19 20 16 H 0.000000 17 C 3.315831 0.000000 18 H 3.975597 1.088629 0.000000 19 C 3.816253 1.354248 2.134319 0.000000 20 H 4.723602 2.096371 2.429428 1.088825 0.000000 21 C 3.680166 2.362158 3.389504 1.500780 2.351853 22 C 2.677598 1.508206 2.353590 2.323453 3.339983 23 O 3.245422 2.278828 3.321573 2.237324 3.278440 21 22 23 21 C 0.000000 22 C 2.382208 0.000000 23 O 1.410627 1.440653 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 1.213308 1.343299 -0.198634 2 6 0 1.254308 -1.363248 -0.169699 3 1 0 1.232909 -2.469484 -0.136621 4 1 0 1.146277 2.447214 -0.191423 5 6 0 2.495201 -0.746221 0.415706 6 1 0 2.761825 -1.141375 1.425710 7 1 0 3.297747 -1.086415 -0.299969 8 6 0 2.471603 0.779363 0.402033 9 1 0 2.718881 1.202903 1.405457 10 1 0 3.268705 1.129251 -0.314740 11 8 0 -2.191788 -2.023078 0.060886 12 8 0 -2.032027 2.147268 0.065312 13 6 0 0.752657 0.666878 -1.324615 14 1 0 0.325729 1.223272 -2.161316 15 6 0 0.765830 -0.734816 -1.311687 16 1 0 0.331661 -1.313344 -2.130157 17 6 0 -0.326107 -0.722308 1.065583 18 1 0 0.180686 -1.292088 1.842516 19 6 0 -0.345574 0.631693 1.082626 20 1 0 0.159135 1.136445 1.904839 21 6 0 -1.277342 1.182879 0.043230 22 6 0 -1.283634 -1.198969 0.002276 23 8 0 -1.994315 0.017350 -0.299350 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3509375 0.8682132 0.6619997 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 473.0108648879 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.002176 0.002525 -0.009819 Ang= 1.19 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) = 0.585685924752E-01 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022273850 -0.001910351 0.028502573 2 6 -0.021973839 0.009648641 0.028010573 3 1 0.008691559 -0.003000831 -0.003402346 4 1 0.009423851 0.001496009 -0.003313166 5 6 0.001848738 -0.002449875 -0.007288471 6 1 0.001919281 -0.000286289 -0.004095524 7 1 0.001830401 0.000647545 0.005567843 8 6 0.003156348 0.001739659 -0.007521919 9 1 0.001948374 0.000107939 -0.003883945 10 1 0.001649438 -0.001037005 0.005249361 11 8 -0.024503730 0.051758856 0.013759931 12 8 -0.027915203 -0.023655022 0.012658021 13 6 -0.009103089 0.007165876 -0.001501738 14 1 -0.001876832 -0.001328266 -0.007871952 15 6 -0.009847021 -0.008841965 0.000735532 16 1 -0.001419046 0.001506153 -0.006350453 17 6 -0.029446614 0.061342881 0.017817874 18 1 0.007698279 0.012681321 -0.009210566 19 6 -0.022440770 -0.059171752 0.038938136 20 1 0.004071048 -0.017169046 -0.006193172 21 6 0.097206184 0.035656442 -0.036860699 22 6 0.102616150 -0.056732960 -0.047822114 23 8 -0.071259656 -0.008167959 -0.005923779 ------------------------------------------------------------------- Cartesian Forces: Max 0.102616150 RMS 0.027693478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052167681 RMS 0.010332116 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 --- -0.01392 0.00034 0.00263 0.00651 0.00983 Eigenvalues --- 0.01453 0.01527 0.01566 0.01638 0.01700 Eigenvalues --- 0.02524 0.02815 0.02999 0.03025 0.03134 Eigenvalues --- 0.03516 0.04031 0.04107 0.04298 0.04526 Eigenvalues --- 0.05051 0.05174 0.05899 0.06615 0.06953 Eigenvalues --- 0.07429 0.07665 0.07865 0.09720 0.09825 Eigenvalues --- 0.10705 0.11079 0.11427 0.11530 0.12761 Eigenvalues --- 0.13432 0.16432 0.18383 0.20661 0.26119 Eigenvalues --- 0.28975 0.31854 0.32136 0.32141 0.32547 Eigenvalues --- 0.33395 0.33565 0.35996 0.36593 0.37204 Eigenvalues --- 0.39189 0.40559 0.40790 0.41136 0.44582 Eigenvalues --- 0.48032 0.49637 0.53100 0.67880 0.74911 Eigenvalues --- 0.96032 1.17058 1.30587 Eigenvectors required to have negative eigenvalues: R4 R8 D81 D73 D69 1 0.45288 0.41084 -0.22940 0.19519 0.19022 D82 D68 D4 D67 D13 1 -0.18364 0.16036 0.15337 -0.14764 -0.14685 RFO step: Lambda0=5.664286933D-03 Lambda=-7.28014831D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.03566186 RMS(Int)= 0.00172335 Iteration 2 RMS(Cart)= 0.00184201 RMS(Int)= 0.00086350 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00086350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08998 -0.00178 0.00000 -0.00249 -0.00249 2.08749 R2 2.84222 -0.00416 0.00000 -0.01682 -0.01658 2.82564 R3 2.63044 0.01485 0.00000 -0.01573 -0.01604 2.61440 R4 4.04336 0.01727 0.00000 0.16852 0.16837 4.21174 R5 2.09181 -0.00200 0.00000 -0.00358 -0.00358 2.08823 R6 2.84292 -0.00310 0.00000 -0.01450 -0.01438 2.82854 R7 2.63051 0.01410 0.00000 -0.01518 -0.01513 2.61538 R8 3.97940 0.02023 0.00000 0.15971 0.15973 4.13914 R9 2.11053 -0.00048 0.00000 0.00018 0.00018 2.11071 R10 2.13129 0.00150 0.00000 0.00359 0.00359 2.13489 R11 2.88340 0.00099 0.00000 0.00395 0.00440 2.88780 R12 2.11057 -0.00042 0.00000 0.00017 0.00017 2.11074 R13 2.13092 0.00152 0.00000 0.00361 0.00361 2.13453 R14 2.32008 0.01535 0.00000 -0.00148 -0.00148 2.31860 R15 2.31450 0.00825 0.00000 -0.00042 -0.00042 2.31408 R16 2.06310 0.00642 0.00000 0.00919 0.00919 2.07229 R17 2.64905 -0.00080 0.00000 0.01240 0.01213 2.66118 R18 2.06412 0.00554 0.00000 0.00816 0.00816 2.07228 R19 2.05721 0.00512 0.00000 0.00220 0.00220 2.05941 R20 2.55916 0.05217 0.00000 0.01432 0.01374 2.57290 R21 2.85010 0.00274 0.00000 -0.03796 -0.03818 2.81191 R22 2.05758 0.00624 0.00000 0.00218 0.00218 2.05976 R23 2.83606 -0.00099 0.00000 -0.04090 -0.04096 2.79511 R24 2.66570 0.00948 0.00000 0.01554 0.01605 2.68175 R25 2.72244 0.01631 0.00000 -0.01217 -0.01198 2.71046 A1 2.00683 0.00481 0.00000 0.01035 0.00762 2.01445 A2 2.06038 -0.00163 0.00000 0.00825 0.00673 2.06711 A3 1.85866 -0.00803 0.00000 -0.02485 -0.02501 1.83365 A4 2.00172 0.00046 0.00000 0.05102 0.04901 2.05073 A5 1.81902 -0.01000 0.00000 -0.06626 -0.06618 1.75283 A6 1.65255 0.01262 0.00000 -0.01047 -0.00871 1.64384 A7 1.99786 0.00456 0.00000 0.01015 0.00823 2.00610 A8 2.05885 -0.00049 0.00000 0.01181 0.01025 2.06910 A9 1.84641 -0.00773 0.00000 -0.02924 -0.02923 1.81718 A10 2.00813 -0.00063 0.00000 0.04291 0.04099 2.04912 A11 1.83998 -0.00951 0.00000 -0.04725 -0.04724 1.79273 A12 1.65136 0.01209 0.00000 -0.01769 -0.01624 1.63511 A13 1.98635 -0.00520 0.00000 -0.01268 -0.01230 1.97406 A14 1.78882 0.00357 0.00000 0.01139 0.01182 1.80064 A15 1.97560 0.00334 0.00000 0.00917 0.00787 1.98347 A16 1.87261 -0.00004 0.00000 -0.00309 -0.00324 1.86937 A17 1.94502 0.00301 0.00000 0.00665 0.00718 1.95220 A18 1.88274 -0.00502 0.00000 -0.01226 -0.01206 1.87067 A19 1.97295 0.00242 0.00000 0.00471 0.00355 1.97650 A20 1.98433 -0.00469 0.00000 -0.01006 -0.00959 1.97474 A21 1.79383 0.00352 0.00000 0.01085 0.01111 1.80493 A22 1.94731 0.00329 0.00000 0.00696 0.00727 1.95458 A23 1.88073 -0.00472 0.00000 -0.01030 -0.00994 1.87079 A24 1.87225 -0.00013 0.00000 -0.00271 -0.00285 1.86940 A25 2.09635 0.00238 0.00000 0.01010 0.01074 2.10710 A26 2.06614 -0.00037 0.00000 0.00513 0.00380 2.06994 A27 2.11804 -0.00207 0.00000 -0.01510 -0.01442 2.10362 A28 2.05136 0.00054 0.00000 0.00781 0.00683 2.05820 A29 2.11193 0.00094 0.00000 0.00587 0.00637 2.11830 A30 2.11643 -0.00156 0.00000 -0.01300 -0.01255 2.10387 A31 1.48064 -0.00473 0.00000 -0.01021 -0.00962 1.47101 A32 1.89915 -0.00797 0.00000 -0.01693 -0.01685 1.88230 A33 1.53751 0.01456 0.00000 -0.00200 -0.00207 1.53544 A34 2.11883 0.00898 0.00000 0.02361 0.02304 2.14187 A35 2.25660 -0.00581 0.00000 -0.01656 -0.01656 2.24004 A36 1.89203 -0.00386 0.00000 -0.00236 -0.00221 1.88981 A37 1.89074 -0.00546 0.00000 -0.00759 -0.00834 1.88239 A38 1.53108 -0.00619 0.00000 -0.01404 -0.01393 1.51716 A39 1.48616 0.01411 0.00000 -0.02305 -0.02251 1.46366 A40 2.05593 0.01375 0.00000 0.03746 0.03722 2.09315 A41 1.94702 -0.01227 0.00000 -0.01938 -0.01971 1.92731 A42 2.26597 -0.00220 0.00000 -0.01040 -0.01090 2.25507 A43 2.29063 0.01496 0.00000 0.02389 0.02096 2.31158 A44 1.91961 -0.00454 0.00000 0.01298 0.01012 1.92973 A45 1.75209 0.02228 0.00000 0.05528 0.05375 1.80584 A46 2.27589 0.02006 0.00000 0.01804 0.01453 2.29042 A47 1.78423 0.01193 0.00000 0.03907 0.03742 1.82165 A48 1.76600 0.01502 0.00000 0.05002 0.04861 1.81461 A49 1.97797 -0.00795 0.00000 -0.04945 -0.04923 1.92874 D1 3.10474 -0.00072 0.00000 -0.01360 -0.01407 3.09067 D2 0.86138 -0.00336 0.00000 -0.01868 -0.01892 0.84245 D3 -1.15613 -0.00313 0.00000 -0.01727 -0.01766 -1.17379 D4 -0.70459 0.00349 0.00000 0.08261 0.08342 -0.62117 D5 -2.94796 0.00085 0.00000 0.07754 0.07856 -2.86939 D6 1.31772 0.00108 0.00000 0.07894 0.07983 1.39755 D7 1.07701 0.01302 0.00000 0.05399 0.05307 1.13008 D8 -1.16636 0.01038 0.00000 0.04892 0.04821 -1.11814 D9 3.09932 0.01061 0.00000 0.05032 0.04948 -3.13439 D10 -0.01662 0.00100 0.00000 0.01877 0.01872 0.00210 D11 -3.08110 0.00196 0.00000 0.01748 0.01751 -3.06359 D12 -2.46893 -0.00597 0.00000 -0.08213 -0.08282 -2.55175 D13 0.74978 -0.00500 0.00000 -0.08342 -0.08403 0.66574 D14 1.92934 -0.00126 0.00000 -0.01423 -0.01388 1.91546 D15 -1.13514 -0.00030 0.00000 -0.01552 -0.01509 -1.15023 D16 3.10608 -0.00396 0.00000 -0.02415 -0.02448 3.08160 D17 -1.10739 0.00770 0.00000 0.00961 0.00902 -1.09836 D18 1.16666 0.00462 0.00000 0.00399 0.00346 1.17012 D19 -1.04837 -0.00738 0.00000 -0.05788 -0.05708 -1.10545 D20 1.02135 0.00428 0.00000 -0.02412 -0.02358 0.99778 D21 -2.98779 0.00120 0.00000 -0.02974 -0.02914 -3.01693 D22 0.99271 -0.00499 0.00000 -0.02209 -0.02190 0.97080 D23 3.06243 0.00667 0.00000 0.01167 0.01160 3.07402 D24 -0.94671 0.00360 0.00000 0.00605 0.00603 -0.94068 D25 -0.86014 0.00339 0.00000 0.02856 0.02861 -0.83153 D26 1.15576 0.00310 0.00000 0.02589 0.02610 1.18185 D27 -3.10447 0.00079 0.00000 0.02225 0.02244 -3.08202 D28 2.95526 -0.00095 0.00000 -0.06154 -0.06225 2.89301 D29 -1.31204 -0.00124 0.00000 -0.06421 -0.06476 -1.37680 D30 0.71092 -0.00356 0.00000 -0.06785 -0.06841 0.64251 D31 1.16148 -0.00970 0.00000 -0.03192 -0.03167 1.12981 D32 -3.10581 -0.00999 0.00000 -0.03459 -0.03419 -3.13999 D33 -1.08285 -0.01231 0.00000 -0.03823 -0.03784 -1.12069 D34 3.10250 -0.00177 0.00000 -0.01583 -0.01607 3.08643 D35 0.04922 -0.00071 0.00000 -0.02389 -0.02417 0.02505 D36 -0.73748 0.00476 0.00000 0.07752 0.07794 -0.65954 D37 2.49242 0.00582 0.00000 0.06946 0.06984 2.56227 D38 1.17203 0.00017 0.00000 0.02551 0.02495 1.19698 D39 -1.88125 0.00123 0.00000 0.01745 0.01686 -1.86439 D40 1.00855 -0.00693 0.00000 -0.04573 -0.04556 0.96298 D41 3.12837 0.00016 0.00000 -0.02592 -0.02598 3.10239 D42 -1.25576 0.00050 0.00000 -0.03049 -0.03029 -1.28605 D43 -1.11444 -0.00356 0.00000 -0.01914 -0.01986 -1.13430 D44 1.00539 0.00353 0.00000 0.00067 -0.00028 1.00511 D45 2.90444 0.00387 0.00000 -0.00390 -0.00459 2.89985 D46 3.11652 -0.00492 0.00000 -0.04742 -0.04752 3.06901 D47 -1.04684 0.00217 0.00000 -0.02761 -0.02793 -1.07477 D48 0.85222 0.00251 0.00000 -0.03217 -0.03225 0.81997 D49 -0.00332 -0.00011 0.00000 -0.01095 -0.01101 -0.01433 D50 2.25905 -0.00163 0.00000 -0.01472 -0.01485 2.24419 D51 -1.97324 -0.00282 0.00000 -0.02038 -0.02032 -1.99356 D52 -2.26878 0.00156 0.00000 -0.00714 -0.00711 -2.27589 D53 -0.00641 0.00004 0.00000 -0.01092 -0.01096 -0.01737 D54 2.04449 -0.00115 0.00000 -0.01657 -0.01643 2.02806 D55 1.96314 0.00296 0.00000 0.00032 0.00015 1.96329 D56 -2.05768 0.00144 0.00000 -0.00345 -0.00369 -2.06137 D57 -0.00678 0.00025 0.00000 -0.00911 -0.00916 -0.01594 D58 -0.01043 0.00066 0.00000 0.00279 0.00252 -0.00791 D59 3.04261 -0.00027 0.00000 0.01188 0.01155 3.05416 D60 -3.07391 0.00143 0.00000 0.00030 0.00015 -3.07375 D61 -0.02087 0.00050 0.00000 0.00939 0.00918 -0.01168 D62 0.02508 0.00159 0.00000 0.02873 0.02816 0.05324 D63 -1.67344 0.00663 0.00000 0.03489 0.03516 -1.63828 D64 1.63102 0.01107 0.00000 -0.00707 -0.00691 1.62411 D65 1.69254 -0.00580 0.00000 0.01462 0.01406 1.70661 D66 -0.00598 -0.00077 0.00000 0.02078 0.02107 0.01509 D67 -2.98470 0.00367 0.00000 -0.02119 -0.02101 -3.00571 D68 -1.62210 -0.01038 0.00000 0.03793 0.03725 -1.58485 D69 2.96257 -0.00534 0.00000 0.04408 0.04425 3.00682 D70 -0.01616 -0.00090 0.00000 0.00212 0.00218 -0.01398 D71 2.12478 -0.02611 0.00000 -0.06916 -0.06881 2.05597 D72 -2.11884 0.02030 0.00000 0.05264 0.05456 -2.06428 D73 0.69814 -0.03296 0.00000 -0.05673 -0.05726 0.64088 D74 2.73771 0.01345 0.00000 0.06507 0.06611 2.80382 D75 -2.25239 -0.02988 0.00000 -0.08793 -0.08748 -2.33987 D76 -0.21282 0.01653 0.00000 0.03387 0.03590 -0.17693 D77 -1.91607 0.01946 0.00000 0.05585 0.05583 -1.86025 D78 2.12395 -0.01532 0.00000 -0.05753 -0.05916 2.06479 D79 2.48547 0.02033 0.00000 0.07368 0.07351 2.55898 D80 0.24231 -0.01445 0.00000 -0.03969 -0.04148 0.20083 D81 -0.46823 0.02374 0.00000 0.01972 0.02080 -0.44743 D82 -2.71139 -0.01104 0.00000 -0.09365 -0.09418 -2.80558 D83 -2.86280 -0.00612 0.00000 -0.00627 -0.00753 -2.87033 D84 -0.39757 0.02795 0.00000 0.07920 0.07899 -0.31858 D85 2.76676 0.00621 0.00000 -0.01504 -0.01202 2.75474 D86 0.39383 -0.03053 0.00000 -0.08135 -0.08073 0.31310 Item Value Threshold Converged? Maximum Force 0.052168 0.000450 NO RMS Force 0.010332 0.000300 NO Maximum Displacement 0.129465 0.001800 NO RMS Displacement 0.035852 0.001200 NO Predicted change in Energy=-3.264493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610871 -1.319380 0.066184 2 6 0 -1.415600 1.391970 0.026087 3 1 0 -1.290928 2.488705 -0.026363 4 1 0 -1.641226 -2.423023 0.029988 5 6 0 -1.190565 0.795193 1.380198 6 1 0 -0.254254 1.158289 1.869110 7 1 0 -2.057459 1.194395 1.984705 8 6 0 -1.289209 -0.729620 1.402048 9 1 0 -0.399172 -1.199401 1.886540 10 1 0 -2.189197 -0.996928 2.030095 11 8 0 -0.130407 1.866022 -3.225937 12 8 0 -0.416334 -2.318533 -2.886490 13 6 0 -2.467695 -0.609447 -0.755929 14 1 0 -3.161695 -1.130988 -1.425939 15 6 0 -2.366351 0.794869 -0.783232 16 1 0 -2.972091 1.383824 -1.482341 17 6 0 0.269002 0.606775 -1.132862 18 1 0 0.874958 1.202313 -0.450369 19 6 0 0.217191 -0.752562 -1.075857 20 1 0 0.786657 -1.287071 -0.315553 21 6 0 -0.531857 -1.289570 -2.232708 22 6 0 -0.439907 1.049602 -2.363918 23 8 0 -0.665493 -0.166601 -3.090018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718668 0.000000 3 H 3.822623 1.105044 0.000000 4 H 1.104653 3.821661 4.924526 0.000000 5 C 2.524819 1.496797 2.203740 3.518959 0.000000 6 H 3.351088 2.190906 2.537226 4.258151 1.116939 7 H 3.193623 2.070557 2.511414 4.132781 1.129733 8 C 1.495264 2.531874 3.521076 2.207731 1.528157 9 H 2.190047 3.348076 4.249300 2.546907 2.204788 10 H 2.072531 3.212684 4.145545 2.516833 2.152053 11 O 4.814211 3.528754 3.460032 5.592810 4.846348 12 O 3.338189 4.821770 5.661694 3.164983 5.338478 13 C 1.383482 2.392514 3.393464 2.142375 2.857817 14 H 2.160320 3.394487 4.308221 2.470001 3.933184 15 C 2.400481 1.383999 2.144404 3.397346 2.462297 16 H 3.399730 2.167507 2.483334 4.307020 3.422638 17 C 2.946473 2.190337 2.683166 3.765749 2.912268 18 H 3.578423 2.347261 2.554534 4.439029 2.789822 19 C 2.228755 2.911925 3.725812 2.732589 3.226380 20 H 2.427942 3.484812 4.319314 2.702665 3.334786 21 C 2.539698 3.615773 4.440666 2.763188 4.222940 22 C 3.590073 2.604096 2.873920 4.385552 3.827089 23 O 3.490594 3.563974 4.102170 3.972144 4.602562 6 7 8 9 10 6 H 0.000000 7 H 1.807267 0.000000 8 C 2.203061 2.152099 0.000000 9 H 2.362203 2.913728 1.116957 0.000000 10 H 2.900842 2.195749 1.129547 1.807151 0.000000 11 O 5.145457 5.596017 5.431246 5.967117 6.329374 12 O 5.893241 6.225953 4.655976 4.902506 5.390964 13 C 3.862000 3.306542 2.461734 3.407268 2.826594 14 H 4.954932 4.273083 3.415378 4.313784 3.592756 15 C 3.409978 2.813630 2.873978 3.869701 3.340170 16 H 4.320848 3.590661 3.952016 4.964103 4.314871 17 C 3.096740 3.934074 3.261861 3.581273 4.314963 18 H 2.580124 3.811656 3.442010 3.585078 4.514246 19 C 3.542095 4.281555 2.899962 3.058654 3.936668 20 H 3.440353 4.420165 2.751386 2.502617 3.800257 21 C 4.784766 5.126804 3.754807 4.122371 4.583002 22 C 4.238491 4.641978 4.250816 4.808957 5.153217 23 O 5.149505 5.435319 4.569974 5.089571 5.406170 11 12 13 14 15 11 O 0.000000 12 O 4.208026 0.000000 13 C 4.206163 3.415895 0.000000 14 H 4.627178 3.328735 1.096610 0.000000 15 C 3.480463 4.233146 1.408233 2.180498 0.000000 16 H 3.368651 4.712851 2.180646 2.522580 1.096604 17 C 2.475116 3.478839 3.018408 3.856864 2.665090 18 H 3.025731 4.471965 3.814338 4.763465 3.283731 19 C 3.405974 2.476289 2.707665 3.417987 3.025700 20 H 4.387863 3.020069 3.353194 4.104486 3.807185 21 C 3.332481 1.224557 2.528025 2.755372 3.132289 22 C 1.226952 3.408514 3.074084 3.611496 2.504923 23 O 2.106264 2.175848 2.981948 3.151226 3.023012 16 17 18 19 20 16 H 0.000000 17 C 3.351212 0.000000 18 H 3.987192 1.089791 0.000000 19 C 3.860168 1.361519 2.155326 0.000000 20 H 4.756391 2.126643 2.494595 1.089978 0.000000 21 C 3.696597 2.333916 3.371252 1.479106 2.326794 22 C 2.702006 1.488001 2.326770 2.310557 3.340703 23 O 3.210738 2.302575 3.348829 2.275813 3.325935 21 22 23 21 C 0.000000 22 C 2.344653 0.000000 23 O 1.419119 1.434315 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 1.245013 1.338358 -0.260414 2 6 0 1.275126 -1.379521 -0.202230 3 1 0 1.239343 -2.482540 -0.145741 4 1 0 1.168227 2.440312 -0.252650 5 6 0 2.475123 -0.753392 0.436810 6 1 0 2.685163 -1.151462 1.459050 7 1 0 3.324483 -1.085299 -0.230064 8 6 0 2.454252 0.774460 0.414549 9 1 0 2.635047 1.209993 1.427079 10 1 0 3.304921 1.110287 -0.248368 11 8 0 -2.184969 -2.025745 0.047251 12 8 0 -1.970837 2.176824 0.053894 13 6 0 0.743135 0.650656 -1.350922 14 1 0 0.281931 1.187884 -2.188317 15 6 0 0.752430 -0.757260 -1.322513 16 1 0 0.289030 -1.334055 -2.131902 17 6 0 -0.360780 -0.724618 1.098727 18 1 0 0.141515 -1.330489 1.852559 19 6 0 -0.354105 0.636642 1.124419 20 1 0 0.180874 1.163018 1.914849 21 6 0 -1.264951 1.176912 0.091838 22 6 0 -1.308884 -1.166768 0.040545 23 8 0 -1.992779 0.036363 -0.336313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3271936 0.8689524 0.6648039 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 472.2045728136 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.001857 0.001018 0.003791 Ang= 0.50 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) = 0.232294566640E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0005 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 -0.031972122 -0.003428058 0.020970910 2 6 -0.032289774 0.010648135 0.021959645 3 1 0.007795210 -0.002144626 -0.003047173 4 1 0.008323145 0.000798362 -0.002749948 5 6 0.000817416 -0.004301263 -0.005588203 6 1 0.001915305 -0.001145318 -0.003198788 7 1 0.002499162 0.001312514 0.003878709 8 6 0.001593195 0.004639635 -0.006131712 9 1 0.001966367 0.000894764 -0.003082112 10 1 0.002303454 -0.001658690 0.003742121 11 8 -0.022185249 0.042780770 0.013116684 12 8 -0.023539582 -0.018484446 0.012480729 13 6 -0.002923934 -0.006471030 0.004225448 14 1 0.001208276 -0.000535264 -0.005876761 15 6 -0.001561485 0.004935226 0.005423991 16 1 0.001295769 0.000407116 -0.004999976 17 6 -0.013277424 0.026798385 0.018414393 18 1 0.003467788 0.009787043 -0.007114178 19 6 -0.005938958 -0.022993149 0.033129389 20 1 0.001167335 -0.013302014 -0.005255852 21 6 0.072222108 0.020069222 -0.047132698 22 6 0.082049770 -0.039538778 -0.053826515 23 8 -0.054935771 -0.009068536 0.010661898 ------------------------------------------------------------------- Cartesian Forces: Max 0.082049770 RMS 0.021766397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029085387 RMS 0.007856772 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 --- -0.03495 0.00034 0.00317 0.00642 0.01163 Eigenvalues --- 0.01448 0.01488 0.01566 0.01630 0.02290 Eigenvalues --- 0.02516 0.02808 0.02946 0.03017 0.03128 Eigenvalues --- 0.03453 0.04019 0.04095 0.04326 0.04437 Eigenvalues --- 0.04780 0.05107 0.05906 0.06584 0.06947 Eigenvalues --- 0.07428 0.07662 0.07793 0.09697 0.09800 Eigenvalues --- 0.10201 0.11062 0.11414 0.11432 0.11579 Eigenvalues --- 0.13405 0.16376 0.18244 0.20474 0.26067 Eigenvalues --- 0.28965 0.31663 0.32136 0.32140 0.32548 Eigenvalues --- 0.33391 0.33479 0.35958 0.36394 0.37200 Eigenvalues --- 0.39158 0.40534 0.40788 0.41135 0.44311 Eigenvalues --- 0.47975 0.49440 0.52622 0.67864 0.74929 Eigenvalues --- 0.95658 1.16970 1.30183 Eigenvectors required to have negative eigenvalues: R4 R8 D82 D69 D74 1 -0.49864 -0.49847 0.17842 -0.16535 -0.15840 D73 D67 D81 D36 D13 1 -0.15490 0.15311 0.15298 -0.14231 0.13876 RFO step: Lambda0=7.790604716D-03 Lambda=-5.61731480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.05157781 RMS(Int)= 0.00310297 Iteration 2 RMS(Cart)= 0.00239730 RMS(Int)= 0.00141242 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00141239 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00141239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08749 -0.00094 0.00000 -0.00113 -0.00113 2.08636 R2 2.82564 -0.00237 0.00000 -0.00600 -0.00606 2.81958 R3 2.61440 0.00214 0.00000 0.02594 0.02625 2.64065 R4 4.21174 0.02091 0.00000 -0.13534 -0.13560 4.07614 R5 2.08823 -0.00110 0.00000 -0.00212 -0.00212 2.08611 R6 2.82854 -0.00216 0.00000 -0.00259 -0.00287 2.82566 R7 2.61538 0.00166 0.00000 0.02392 0.02443 2.63981 R8 4.13914 0.02368 0.00000 -0.11626 -0.11627 4.02286 R9 2.11071 -0.00017 0.00000 0.00136 0.00136 2.11206 R10 2.13489 0.00062 0.00000 -0.00092 -0.00092 2.13397 R11 2.88780 -0.00053 0.00000 -0.00350 -0.00394 2.88386 R12 2.11074 -0.00015 0.00000 0.00115 0.00115 2.11189 R13 2.13453 0.00064 0.00000 -0.00009 -0.00009 2.13444 R14 2.31860 0.01365 0.00000 -0.00484 -0.00484 2.31376 R15 2.31408 0.00665 0.00000 -0.00324 -0.00324 2.31084 R16 2.07229 0.00308 0.00000 0.00478 0.00478 2.07707 R17 2.66118 0.00816 0.00000 -0.01799 -0.01709 2.64408 R18 2.07228 0.00269 0.00000 0.00199 0.00199 2.07428 R19 2.05941 0.00282 0.00000 0.00300 0.00300 2.06240 R20 2.57290 0.02909 0.00000 0.05478 0.05534 2.62824 R21 2.81191 0.01082 0.00000 0.01024 0.01043 2.82234 R22 2.05976 0.00347 0.00000 0.00264 0.00264 2.06240 R23 2.79511 0.01006 0.00000 0.01663 0.01704 2.81215 R24 2.68175 0.00325 0.00000 -0.00954 -0.01017 2.67158 R25 2.71046 0.01241 0.00000 -0.04218 -0.04316 2.66730 A1 2.01445 0.00343 0.00000 0.00811 0.00673 2.02118 A2 2.06711 -0.00050 0.00000 -0.01049 -0.00970 2.05741 A3 1.83365 -0.00603 0.00000 -0.02923 -0.02901 1.80464 A4 2.05073 0.00007 0.00000 0.00991 0.01048 2.06121 A5 1.75283 -0.00846 0.00000 -0.04104 -0.04123 1.71160 A6 1.64384 0.00903 0.00000 0.05711 0.05675 1.70059 A7 2.00610 0.00323 0.00000 0.00692 0.00559 2.01169 A8 2.06910 0.00015 0.00000 -0.00589 -0.00524 2.06386 A9 1.81718 -0.00579 0.00000 -0.02699 -0.02709 1.79009 A10 2.04912 -0.00035 0.00000 0.00406 0.00474 2.05386 A11 1.79273 -0.00802 0.00000 -0.04626 -0.04648 1.74625 A12 1.63511 0.00842 0.00000 0.06417 0.06403 1.69914 A13 1.97406 -0.00346 0.00000 -0.01843 -0.01843 1.95563 A14 1.80064 0.00238 0.00000 0.02623 0.02641 1.82705 A15 1.98347 0.00246 0.00000 -0.00544 -0.00576 1.97771 A16 1.86937 -0.00005 0.00000 -0.00200 -0.00191 1.86747 A17 1.95220 0.00135 0.00000 0.00228 0.00195 1.95415 A18 1.87067 -0.00278 0.00000 0.00071 0.00093 1.87161 A19 1.97650 0.00219 0.00000 -0.00726 -0.00728 1.96922 A20 1.97474 -0.00328 0.00000 -0.01420 -0.01416 1.96058 A21 1.80493 0.00235 0.00000 0.02264 0.02261 1.82755 A22 1.95458 0.00142 0.00000 0.00235 0.00183 1.95642 A23 1.87079 -0.00269 0.00000 0.00189 0.00224 1.87303 A24 1.86940 -0.00009 0.00000 -0.00251 -0.00242 1.86698 A25 2.10710 0.00134 0.00000 0.00170 0.00189 2.10899 A26 2.06994 -0.00043 0.00000 -0.01427 -0.01480 2.05514 A27 2.10362 -0.00101 0.00000 0.01145 0.01168 2.11530 A28 2.05820 0.00034 0.00000 -0.00549 -0.00589 2.05231 A29 2.11830 0.00038 0.00000 -0.00545 -0.00541 2.11288 A30 2.10387 -0.00084 0.00000 0.00896 0.00898 2.11285 A31 1.47101 -0.00410 0.00000 0.01704 0.01943 1.49044 A32 1.88230 -0.00498 0.00000 -0.01111 -0.01171 1.87059 A33 1.53544 0.01034 0.00000 0.06766 0.06876 1.60421 A34 2.14187 0.00651 0.00000 0.04326 0.04168 2.18354 A35 2.24004 -0.00520 0.00000 -0.04824 -0.05111 2.18893 A36 1.88981 -0.00170 0.00000 -0.00932 -0.00936 1.88045 A37 1.88239 -0.00338 0.00000 0.00726 0.00718 1.88957 A38 1.51716 -0.00507 0.00000 -0.00669 -0.00573 1.51142 A39 1.46366 0.00961 0.00000 0.07799 0.08003 1.54368 A40 2.09315 0.00982 0.00000 0.05123 0.04997 2.14312 A41 1.92731 -0.00705 0.00000 -0.03816 -0.03915 1.88816 A42 2.25507 -0.00309 0.00000 -0.02473 -0.02708 2.22799 A43 2.31158 0.01005 0.00000 0.01594 0.01040 2.32198 A44 1.92973 -0.00070 0.00000 0.03610 0.03182 1.96155 A45 1.80584 0.01125 0.00000 0.05436 0.05180 1.85764 A46 2.29042 0.01282 0.00000 0.01977 0.01253 2.30295 A47 1.82165 0.01267 0.00000 0.07397 0.07020 1.89185 A48 1.81461 0.00585 0.00000 0.04879 0.04551 1.86012 A49 1.92874 0.00005 0.00000 -0.01224 -0.01359 1.91515 D1 3.09067 -0.00189 0.00000 -0.02859 -0.02917 3.06150 D2 0.84245 -0.00291 0.00000 -0.01269 -0.01300 0.82945 D3 -1.17379 -0.00266 0.00000 -0.01638 -0.01658 -1.19037 D4 -0.62117 0.00308 0.00000 -0.01932 -0.01940 -0.64057 D5 -2.86939 0.00205 0.00000 -0.00342 -0.00323 -2.87263 D6 1.39755 0.00231 0.00000 -0.00711 -0.00681 1.39073 D7 1.13008 0.00883 0.00000 0.02676 0.02593 1.15601 D8 -1.11814 0.00781 0.00000 0.04265 0.04209 -1.07605 D9 -3.13439 0.00807 0.00000 0.03897 0.03852 -3.09587 D10 0.00210 0.00044 0.00000 0.01449 0.01424 0.01633 D11 -3.06359 0.00214 0.00000 0.03069 0.03022 -3.03337 D12 -2.55175 -0.00598 0.00000 -0.00149 -0.00136 -2.55311 D13 0.66574 -0.00428 0.00000 0.01471 0.01462 0.68036 D14 1.91546 -0.00132 0.00000 0.01180 0.01160 1.92706 D15 -1.15023 0.00038 0.00000 0.02800 0.02758 -1.12264 D16 3.08160 -0.00228 0.00000 0.00095 0.00079 3.08239 D17 -1.09836 0.00595 0.00000 0.05380 0.05278 -1.04559 D18 1.17012 0.00221 0.00000 0.01736 0.01597 1.18609 D19 -1.10545 -0.00426 0.00000 -0.01806 -0.01736 -1.12281 D20 0.99778 0.00397 0.00000 0.03480 0.03462 1.03240 D21 -3.01693 0.00022 0.00000 -0.00165 -0.00218 -3.01911 D22 0.97080 -0.00349 0.00000 -0.00110 -0.00125 0.96955 D23 3.07402 0.00474 0.00000 0.05176 0.05074 3.12476 D24 -0.94068 0.00099 0.00000 0.01531 0.01393 -0.92675 D25 -0.83153 0.00284 0.00000 0.00340 0.00361 -0.82791 D26 1.18185 0.00257 0.00000 0.00783 0.00793 1.18979 D27 -3.08202 0.00185 0.00000 0.02181 0.02222 -3.05981 D28 2.89301 -0.00221 0.00000 -0.00295 -0.00307 2.88994 D29 -1.37680 -0.00248 0.00000 0.00148 0.00125 -1.37555 D30 0.64251 -0.00320 0.00000 0.01547 0.01553 0.65805 D31 1.12981 -0.00740 0.00000 -0.05315 -0.05280 1.07701 D32 -3.13999 -0.00766 0.00000 -0.04872 -0.04848 3.09471 D33 -1.12069 -0.00839 0.00000 -0.03474 -0.03420 -1.15488 D34 3.08643 -0.00224 0.00000 -0.02940 -0.02896 3.05747 D35 0.02505 -0.00047 0.00000 -0.00164 -0.00151 0.02354 D36 -0.65954 0.00403 0.00000 -0.01832 -0.01827 -0.67781 D37 2.56227 0.00580 0.00000 0.00945 0.00919 2.57145 D38 1.19698 -0.00054 0.00000 -0.03463 -0.03430 1.16269 D39 -1.86439 0.00123 0.00000 -0.00686 -0.00685 -1.87124 D40 0.96298 -0.00529 0.00000 -0.03149 -0.03005 0.93293 D41 3.10239 -0.00016 0.00000 0.01857 0.01887 3.12126 D42 -1.28605 0.00108 0.00000 0.03015 0.03066 -1.25539 D43 -1.13430 -0.00313 0.00000 -0.00864 -0.00826 -1.14256 D44 1.00511 0.00200 0.00000 0.04142 0.04065 1.04577 D45 2.89985 0.00325 0.00000 0.05299 0.05245 2.95230 D46 3.06901 -0.00364 0.00000 -0.02254 -0.02108 3.04793 D47 -1.07477 0.00149 0.00000 0.02752 0.02783 -1.04693 D48 0.81997 0.00273 0.00000 0.03910 0.03963 0.85960 D49 -0.01433 -0.00002 0.00000 0.00175 0.00165 -0.01269 D50 2.24419 -0.00142 0.00000 -0.02236 -0.02264 2.22155 D51 -1.99356 -0.00239 0.00000 -0.02293 -0.02319 -2.01675 D52 -2.27589 0.00145 0.00000 0.03037 0.03055 -2.24535 D53 -0.01737 0.00005 0.00000 0.00626 0.00626 -0.01111 D54 2.02806 -0.00092 0.00000 0.00569 0.00571 2.03377 D55 1.96329 0.00246 0.00000 0.03110 0.03121 1.99450 D56 -2.06137 0.00106 0.00000 0.00700 0.00692 -2.05445 D57 -0.01594 0.00009 0.00000 0.00642 0.00638 -0.00957 D58 -0.00791 0.00032 0.00000 0.00505 0.00497 -0.00294 D59 3.05416 -0.00138 0.00000 -0.02317 -0.02317 3.03099 D60 -3.07375 0.00191 0.00000 0.02165 0.02146 -3.05229 D61 -0.01168 0.00021 0.00000 -0.00657 -0.00668 -0.01837 D62 0.05324 0.00093 0.00000 -0.01261 -0.01284 0.04040 D63 -1.63828 0.00534 0.00000 -0.02915 -0.03086 -1.66913 D64 1.62411 0.00812 0.00000 0.06473 0.06552 1.68963 D65 1.70661 -0.00507 0.00000 0.01745 0.01946 1.72606 D66 0.01509 -0.00067 0.00000 0.00091 0.00144 0.01653 D67 -3.00571 0.00212 0.00000 0.09480 0.09782 -2.90789 D68 -1.58485 -0.00818 0.00000 -0.08046 -0.08158 -1.66642 D69 3.00682 -0.00378 0.00000 -0.09699 -0.09959 2.90723 D70 -0.01398 -0.00099 0.00000 -0.00311 -0.00321 -0.01719 D71 2.05597 -0.02241 0.00000 -0.13668 -0.13727 1.91871 D72 -2.06428 0.01643 0.00000 0.05893 0.06046 -2.00382 D73 0.64088 -0.02631 0.00000 -0.22085 -0.21812 0.42276 D74 2.80382 0.01253 0.00000 -0.02524 -0.02040 2.78342 D75 -2.33987 -0.02431 0.00000 -0.12634 -0.12710 -2.46697 D76 -0.17693 0.01453 0.00000 0.06927 0.07062 -0.10631 D77 -1.86025 0.01635 0.00000 0.13953 0.13916 -1.72109 D78 2.06479 -0.01227 0.00000 -0.03075 -0.03278 2.03201 D79 2.55898 0.01652 0.00000 0.10397 0.10544 2.66442 D80 0.20083 -0.01210 0.00000 -0.06630 -0.06650 0.13434 D81 -0.44743 0.01854 0.00000 0.20242 0.20110 -0.24634 D82 -2.80558 -0.01009 0.00000 0.03214 0.02915 -2.77642 D83 -2.87033 -0.00412 0.00000 -0.00168 -0.00495 -2.87528 D84 -0.31858 0.02144 0.00000 0.11342 0.11386 -0.20472 D85 2.75474 0.00566 0.00000 -0.00910 -0.00298 2.75176 D86 0.31310 -0.02307 0.00000 -0.11854 -0.11848 0.19462 Item Value Threshold Converged? Maximum Force 0.029085 0.000450 NO RMS Force 0.007857 0.000300 NO Maximum Displacement 0.187943 0.001800 NO RMS Displacement 0.052021 0.001200 NO Predicted change in Energy=-2.944378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.627642 -1.313113 0.060262 2 6 0 -1.442627 1.376592 -0.002755 3 1 0 -1.303597 2.468735 -0.083639 4 1 0 -1.632709 -2.415990 0.009515 5 6 0 -1.172105 0.797275 1.348933 6 1 0 -0.208251 1.165918 1.778169 7 1 0 -2.000022 1.199007 2.003430 8 6 0 -1.266962 -0.725454 1.383443 9 1 0 -0.351368 -1.193856 1.820753 10 1 0 -2.130015 -0.993267 2.061072 11 8 0 -0.030952 1.915431 -3.176567 12 8 0 -0.400248 -2.314247 -2.879659 13 6 0 -2.535072 -0.617810 -0.743343 14 1 0 -3.240440 -1.155954 -1.392157 15 6 0 -2.438458 0.777609 -0.777966 16 1 0 -3.053257 1.370887 -1.467095 17 6 0 0.231780 0.615938 -1.074943 18 1 0 0.829626 1.247061 -0.415121 19 6 0 0.165049 -0.771755 -1.010175 20 1 0 0.708324 -1.355504 -0.265066 21 6 0 -0.479608 -1.264407 -2.257662 22 6 0 -0.350562 1.039003 -2.383565 23 8 0 -0.613390 -0.143265 -3.108426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.696797 0.000000 3 H 3.798432 1.103924 0.000000 4 H 1.104055 3.797362 4.896686 0.000000 5 C 2.514344 1.495276 2.205297 3.511590 0.000000 6 H 3.333387 2.177098 2.522587 4.241141 1.117657 7 H 3.197705 2.089737 2.540290 4.144734 1.129248 8 C 1.492060 2.524084 3.515184 2.208927 1.526071 9 H 2.177712 3.335150 4.236511 2.532988 2.204728 10 H 2.087563 3.216848 4.155504 2.545651 2.151923 11 O 4.842517 3.515147 3.389981 5.610521 4.799235 12 O 3.339446 4.794312 5.613438 3.142712 5.306442 13 C 1.397374 2.391557 3.387993 2.148140 2.870149 14 H 2.176083 3.402405 4.312998 2.477332 3.950530 15 C 2.393985 1.396930 2.151722 3.386507 2.475426 16 H 3.401331 2.176799 2.486067 4.305667 3.434789 17 C 2.909876 2.128808 2.602484 3.720880 2.806947 18 H 3.580314 2.312997 2.480525 4.434112 2.705758 19 C 2.156999 2.866167 3.676433 2.641062 3.132926 20 H 2.358892 3.487082 4.324991 2.584658 3.282600 21 C 2.587108 3.603733 4.397918 2.792109 4.211605 22 C 3.624317 2.640991 2.870901 4.394053 3.829479 23 O 3.526731 3.555671 4.055646 3.990720 4.589644 6 7 8 9 10 6 H 0.000000 7 H 1.806178 0.000000 8 C 2.203172 2.150654 0.000000 9 H 2.364493 2.911568 1.117565 0.000000 10 H 2.904357 2.196882 1.129497 1.805982 0.000000 11 O 5.014241 5.587742 5.412549 5.894365 6.348184 12 O 5.817540 6.224692 4.631360 4.832343 5.398879 13 C 3.867014 3.336445 2.478489 3.416867 2.858283 14 H 4.963489 4.314452 3.432769 4.320992 3.631019 15 C 3.414444 2.847098 2.881543 3.872461 3.360249 16 H 4.320625 3.630893 3.963718 4.968707 4.346212 17 C 2.938767 3.846724 3.176354 3.464169 4.242900 18 H 2.427817 3.722715 3.394309 3.514535 4.462071 19 C 3.415961 4.201577 2.789661 2.908437 3.840435 20 H 3.372312 4.359672 2.648830 2.345148 3.687587 21 C 4.718903 5.151405 3.764046 4.081040 4.631287 22 C 4.166100 4.689568 4.259513 4.760457 5.201093 23 O 5.075126 5.464020 4.576351 5.046702 5.454023 11 12 13 14 15 11 O 0.000000 12 O 4.256138 0.000000 13 C 4.313757 3.463989 0.000000 14 H 4.787310 3.408958 1.099138 0.000000 15 C 3.583854 4.258049 1.399187 2.181530 0.000000 16 H 3.514705 4.755419 2.178818 2.534872 1.097659 17 C 2.484861 3.498920 3.047550 3.911079 2.691561 18 H 2.968652 4.502161 3.860915 4.826440 3.321508 19 C 3.457258 2.488738 2.717637 3.448315 3.038535 20 H 4.440988 2.997368 3.360440 4.111313 3.836075 21 C 3.340216 1.222842 2.633664 2.895351 3.193184 22 C 1.224389 3.390112 3.194908 3.761930 2.646806 23 O 2.140585 2.193382 3.084100 3.297349 3.099988 16 17 18 19 20 16 H 0.000000 17 C 3.393405 0.000000 18 H 4.024768 1.091376 0.000000 19 C 3.893222 1.390805 2.207118 0.000000 20 H 4.798705 2.183936 2.609708 1.091374 0.000000 21 C 3.767419 2.332508 3.378835 1.488124 2.321620 22 C 2.873086 1.493519 2.304540 2.330429 3.367928 23 O 3.307503 2.329325 3.356962 2.324570 3.361718 21 22 23 21 C 0.000000 22 C 2.310455 0.000000 23 O 1.413739 1.411474 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 1.270360 1.321510 -0.238418 2 6 0 1.235385 -1.375051 -0.245607 3 1 0 1.148763 -2.474831 -0.205242 4 1 0 1.189916 2.421664 -0.192312 5 6 0 2.417201 -0.801413 0.468604 6 1 0 2.536062 -1.229495 1.494164 7 1 0 3.308955 -1.139979 -0.135836 8 6 0 2.432816 0.724522 0.481682 9 1 0 2.548703 1.134875 1.514703 10 1 0 3.336948 1.056552 -0.108291 11 8 0 -2.202116 -2.039795 0.067386 12 8 0 -1.934838 2.207942 0.066282 13 6 0 0.810987 0.680488 -1.391988 14 1 0 0.397886 1.258093 -2.230930 15 6 0 0.790813 -0.718549 -1.395726 16 1 0 0.345918 -1.276246 -2.229931 17 6 0 -0.327678 -0.739458 1.052344 18 1 0 0.132210 -1.402501 1.787176 19 6 0 -0.287941 0.650174 1.093367 20 1 0 0.232687 1.203735 1.876703 21 6 0 -1.287164 1.172202 0.122002 22 6 0 -1.376288 -1.135841 0.065481 23 8 0 -2.019171 0.053931 -0.338751 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3083554 0.8659051 0.6644727 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 471.4165859522 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.006463 0.003143 0.006491 Ang= -1.11 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) = -0.715163372422E-02 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9998 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 -0.017536735 -0.002913838 0.008976585 2 6 -0.016628577 0.005658094 0.010958289 3 1 0.005424398 -0.001043008 -0.002024785 4 1 0.006227977 0.000348597 -0.001696991 5 6 -0.001529515 -0.002296428 -0.002266366 6 1 0.001637533 -0.001511623 -0.002150873 7 1 0.002394642 0.001486110 0.002498519 8 6 -0.002053338 0.003869820 -0.002327359 9 1 0.001740612 0.001154463 -0.002175973 10 1 0.002310464 -0.001562490 0.002666087 11 8 -0.019671261 0.030853760 0.008771847 12 8 -0.019838607 -0.011978861 0.008466101 13 6 -0.000849386 0.001886573 0.003075980 14 1 0.001950455 0.000326180 -0.003072033 15 6 -0.000841546 -0.002756880 0.002189824 16 1 0.000854816 0.000037411 -0.002901263 17 6 -0.024722502 0.017299100 0.016094029 18 1 0.005887557 0.003495140 -0.007032721 19 6 -0.020493681 -0.008670661 0.018256294 20 1 0.003620819 -0.007470897 -0.007463075 21 6 0.061625894 0.009267861 -0.026601325 22 6 0.071064959 -0.025129582 -0.028261899 23 8 -0.040574976 -0.010348841 0.006021110 ------------------------------------------------------------------- Cartesian Forces: Max 0.071064959 RMS 0.016214591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020058578 RMS 0.005054938 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 --- -0.03699 0.00034 0.00310 0.00654 0.01155 Eigenvalues --- 0.01435 0.01509 0.01536 0.01598 0.02333 Eigenvalues --- 0.02487 0.02786 0.02877 0.02987 0.03109 Eigenvalues --- 0.03516 0.03976 0.04050 0.04231 0.04537 Eigenvalues --- 0.04667 0.05084 0.05859 0.06497 0.06931 Eigenvalues --- 0.07426 0.07656 0.07876 0.08823 0.09720 Eigenvalues --- 0.09832 0.10220 0.11039 0.11371 0.11481 Eigenvalues --- 0.13335 0.16272 0.17991 0.19958 0.25899 Eigenvalues --- 0.28943 0.31373 0.32135 0.32138 0.32541 Eigenvalues --- 0.33289 0.33385 0.35907 0.36272 0.37192 Eigenvalues --- 0.39129 0.40511 0.40784 0.41127 0.43948 Eigenvalues --- 0.47823 0.49304 0.52139 0.67758 0.74795 Eigenvalues --- 0.95363 1.16906 1.29811 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D81 D67 1 0.48790 0.48231 0.17524 -0.16985 -0.16626 D73 D82 D36 D13 D4 1 0.16422 -0.16367 0.14731 -0.14704 0.14553 RFO step: Lambda0=9.168851359D-05 Lambda=-3.68002157D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03551421 RMS(Int)= 0.00351573 Iteration 2 RMS(Cart)= 0.00240898 RMS(Int)= 0.00209573 Iteration 3 RMS(Cart)= 0.00001168 RMS(Int)= 0.00209571 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00209571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08636 -0.00030 0.00000 -0.00323 -0.00323 2.08314 R2 2.81958 -0.00007 0.00000 0.00396 0.00383 2.82341 R3 2.64065 0.00080 0.00000 -0.00508 -0.00475 2.63590 R4 4.07614 0.00897 0.00000 0.04069 0.04067 4.11681 R5 2.08611 -0.00020 0.00000 -0.00158 -0.00158 2.08453 R6 2.82566 -0.00099 0.00000 -0.00533 -0.00531 2.82035 R7 2.63981 0.00147 0.00000 -0.00187 -0.00175 2.63806 R8 4.02286 0.01010 0.00000 0.04616 0.04597 4.06884 R9 2.11206 0.00009 0.00000 0.00341 0.00341 2.11548 R10 2.13397 0.00022 0.00000 -0.00165 -0.00165 2.13231 R11 2.88386 -0.00114 0.00000 -0.00446 -0.00460 2.87926 R12 2.11189 0.00009 0.00000 0.00379 0.00379 2.11569 R13 2.13444 0.00020 0.00000 -0.00292 -0.00292 2.13152 R14 2.31376 0.01127 0.00000 -0.01091 -0.01091 2.30285 R15 2.31084 0.00469 0.00000 -0.00582 -0.00582 2.30502 R16 2.07707 0.00040 0.00000 0.00205 0.00205 2.07912 R17 2.64408 0.00037 0.00000 -0.00582 -0.00534 2.63874 R18 2.07428 0.00136 0.00000 0.00653 0.00653 2.08080 R19 2.06240 0.00099 0.00000 0.00018 0.00018 2.06258 R20 2.62824 0.01380 0.00000 0.03362 0.03370 2.66194 R21 2.82234 0.00192 0.00000 -0.02346 -0.02308 2.79926 R22 2.06240 0.00070 0.00000 0.00010 0.00010 2.06250 R23 2.81215 0.00153 0.00000 -0.01865 -0.01875 2.79340 R24 2.67158 0.00162 0.00000 -0.01119 -0.01173 2.65985 R25 2.66730 0.01415 0.00000 0.02126 0.02107 2.68837 A1 2.02118 0.00121 0.00000 0.00778 0.00597 2.02715 A2 2.05741 0.00106 0.00000 0.02207 0.02209 2.07950 A3 1.80464 -0.00403 0.00000 -0.05253 -0.05239 1.75224 A4 2.06121 -0.00025 0.00000 0.00361 0.00342 2.06463 A5 1.71160 -0.00346 0.00000 -0.02702 -0.02705 1.68455 A6 1.70059 0.00375 0.00000 0.01866 0.01859 1.71918 A7 2.01169 0.00093 0.00000 0.00924 0.00747 2.01916 A8 2.06386 0.00097 0.00000 0.01447 0.01422 2.07808 A9 1.79009 -0.00368 0.00000 -0.03755 -0.03731 1.75278 A10 2.05386 0.00016 0.00000 0.01342 0.01311 2.06697 A11 1.74625 -0.00337 0.00000 -0.03452 -0.03447 1.71178 A12 1.69914 0.00339 0.00000 0.00717 0.00710 1.70625 A13 1.95563 -0.00164 0.00000 -0.01552 -0.01572 1.93991 A14 1.82705 0.00169 0.00000 0.02212 0.02192 1.84897 A15 1.97771 0.00076 0.00000 -0.00015 0.00000 1.97772 A16 1.86747 -0.00019 0.00000 -0.00368 -0.00347 1.86400 A17 1.95415 0.00022 0.00000 -0.01072 -0.01114 1.94301 A18 1.87161 -0.00075 0.00000 0.01165 0.01156 1.88317 A19 1.96922 0.00100 0.00000 0.00584 0.00574 1.97496 A20 1.96058 -0.00183 0.00000 -0.02314 -0.02326 1.93731 A21 1.82755 0.00185 0.00000 0.02776 0.02757 1.85512 A22 1.95642 0.00012 0.00000 -0.01204 -0.01235 1.94407 A23 1.87303 -0.00083 0.00000 0.00980 0.00949 1.88252 A24 1.86698 -0.00021 0.00000 -0.00403 -0.00374 1.86324 A25 2.10899 0.00033 0.00000 -0.00011 -0.00035 2.10864 A26 2.05514 0.00051 0.00000 0.00697 0.00686 2.06200 A27 2.11530 -0.00095 0.00000 -0.00990 -0.01014 2.10516 A28 2.05231 0.00016 0.00000 0.00102 0.00086 2.05317 A29 2.11288 0.00027 0.00000 0.00073 0.00072 2.11360 A30 2.11285 -0.00054 0.00000 -0.00352 -0.00351 2.10934 A31 1.49044 -0.00106 0.00000 0.01062 0.01126 1.50171 A32 1.87059 -0.00213 0.00000 0.00961 0.00945 1.88004 A33 1.60421 0.00592 0.00000 0.05364 0.05574 1.65995 A34 2.18354 0.00327 0.00000 0.04214 0.04051 2.22405 A35 2.18893 -0.00383 0.00000 -0.04122 -0.04274 2.14618 A36 1.88045 -0.00026 0.00000 -0.02176 -0.02257 1.85788 A37 1.88957 -0.00218 0.00000 -0.02268 -0.02236 1.86721 A38 1.51142 -0.00143 0.00000 0.01930 0.02189 1.53332 A39 1.54368 0.00514 0.00000 0.05802 0.05930 1.60299 A40 2.14312 0.00473 0.00000 0.05520 0.05354 2.19666 A41 1.88816 -0.00075 0.00000 -0.00040 -0.00036 1.88780 A42 2.22799 -0.00456 0.00000 -0.07211 -0.07371 2.15427 A43 2.32198 0.00595 0.00000 0.01771 0.00774 2.32972 A44 1.96155 0.00040 0.00000 0.05782 0.05068 2.01222 A45 1.85764 0.00444 0.00000 0.04310 0.03535 1.89299 A46 2.30295 0.00698 0.00000 0.04146 0.03152 2.33447 A47 1.89185 0.00925 0.00000 0.06096 0.05226 1.94411 A48 1.86012 0.00073 0.00000 0.04851 0.04110 1.90122 A49 1.91515 -0.00046 0.00000 -0.03070 -0.03098 1.88417 D1 3.06150 -0.00219 0.00000 -0.04659 -0.04682 3.01469 D2 0.82945 -0.00164 0.00000 -0.01523 -0.01540 0.81405 D3 -1.19037 -0.00158 0.00000 -0.01529 -0.01518 -1.20556 D4 -0.64057 0.00173 0.00000 0.01978 0.01970 -0.62087 D5 -2.87263 0.00228 0.00000 0.05115 0.05113 -2.82150 D6 1.39073 0.00234 0.00000 0.05109 0.05134 1.44207 D7 1.15601 0.00402 0.00000 0.02680 0.02651 1.18251 D8 -1.07605 0.00457 0.00000 0.05817 0.05793 -1.01812 D9 -3.09587 0.00463 0.00000 0.05810 0.05814 -3.03773 D10 0.01633 0.00044 0.00000 0.00268 0.00274 0.01908 D11 -3.03337 0.00187 0.00000 0.04027 0.04040 -2.99297 D12 -2.55311 -0.00359 0.00000 -0.06033 -0.06040 -2.61352 D13 0.68036 -0.00217 0.00000 -0.02274 -0.02274 0.65762 D14 1.92706 -0.00168 0.00000 -0.04065 -0.04059 1.88647 D15 -1.12264 -0.00025 0.00000 -0.00306 -0.00293 -1.12558 D16 3.08239 -0.00019 0.00000 0.00400 0.00374 3.08613 D17 -1.04559 0.00401 0.00000 0.06623 0.06469 -0.98089 D18 1.18609 -0.00096 0.00000 -0.01338 -0.01335 1.17274 D19 -1.12281 -0.00130 0.00000 -0.01265 -0.01199 -1.13480 D20 1.03240 0.00290 0.00000 0.04959 0.04896 1.08136 D21 -3.01911 -0.00207 0.00000 -0.03003 -0.02908 -3.04820 D22 0.96955 -0.00146 0.00000 -0.01073 -0.01057 0.95898 D23 3.12476 0.00273 0.00000 0.05151 0.05038 -3.10805 D24 -0.92675 -0.00223 0.00000 -0.02811 -0.02766 -0.95441 D25 -0.82791 0.00143 0.00000 0.01233 0.01258 -0.81534 D26 1.18979 0.00138 0.00000 0.01316 0.01322 1.20301 D27 -3.05981 0.00190 0.00000 0.04062 0.04097 -3.01884 D28 2.88994 -0.00235 0.00000 -0.05493 -0.05507 2.83487 D29 -1.37555 -0.00240 0.00000 -0.05409 -0.05442 -1.42997 D30 0.65805 -0.00188 0.00000 -0.02663 -0.02668 0.63136 D31 1.07701 -0.00441 0.00000 -0.04736 -0.04699 1.03002 D32 3.09471 -0.00446 0.00000 -0.04653 -0.04635 3.04836 D33 -1.15488 -0.00394 0.00000 -0.01906 -0.01860 -1.17349 D34 3.05747 -0.00189 0.00000 -0.04245 -0.04250 3.01497 D35 0.02354 -0.00070 0.00000 -0.02369 -0.02369 -0.00014 D36 -0.67781 0.00198 0.00000 0.02509 0.02521 -0.65260 D37 2.57145 0.00317 0.00000 0.04386 0.04402 2.61547 D38 1.16269 0.00008 0.00000 -0.00715 -0.00723 1.15546 D39 -1.87124 0.00126 0.00000 0.01161 0.01158 -1.85966 D40 0.93293 -0.00292 0.00000 -0.05111 -0.05017 0.88276 D41 3.12126 -0.00008 0.00000 -0.00213 -0.00220 3.11906 D42 -1.25539 0.00135 0.00000 -0.00555 -0.00481 -1.26020 D43 -1.14256 -0.00153 0.00000 -0.03664 -0.03624 -1.17881 D44 1.04577 0.00131 0.00000 0.01234 0.01173 1.05749 D45 2.95230 0.00274 0.00000 0.00892 0.00912 2.96142 D46 3.04793 -0.00180 0.00000 -0.04402 -0.04329 3.00464 D47 -1.04693 0.00104 0.00000 0.00496 0.00469 -1.04225 D48 0.85960 0.00247 0.00000 0.00154 0.00208 0.86168 D49 -0.01269 0.00016 0.00000 0.00584 0.00588 -0.00681 D50 2.22155 -0.00141 0.00000 -0.03130 -0.03133 2.19022 D51 -2.01675 -0.00210 0.00000 -0.03688 -0.03699 -2.05374 D52 -2.24535 0.00159 0.00000 0.03661 0.03668 -2.20867 D53 -0.01111 0.00003 0.00000 -0.00052 -0.00053 -0.01164 D54 2.03377 -0.00067 0.00000 -0.00611 -0.00619 2.02758 D55 1.99450 0.00216 0.00000 0.03990 0.04007 2.03457 D56 -2.05445 0.00059 0.00000 0.00277 0.00287 -2.05158 D57 -0.00957 -0.00010 0.00000 -0.00282 -0.00280 -0.01236 D58 -0.00294 -0.00004 0.00000 -0.00349 -0.00334 -0.00627 D59 3.03099 -0.00117 0.00000 -0.02197 -0.02183 3.00917 D60 -3.05229 0.00132 0.00000 0.03370 0.03370 -3.01859 D61 -0.01837 0.00019 0.00000 0.01521 0.01522 -0.00315 D62 0.04040 0.00015 0.00000 0.00243 0.00255 0.04295 D63 -1.66913 0.00147 0.00000 -0.02949 -0.03198 -1.70112 D64 1.68963 0.00482 0.00000 0.05872 0.06015 1.74978 D65 1.72606 -0.00152 0.00000 0.03974 0.04155 1.76762 D66 0.01653 -0.00020 0.00000 0.00782 0.00702 0.02355 D67 -2.90789 0.00315 0.00000 0.09603 0.09915 -2.80874 D68 -1.66642 -0.00554 0.00000 -0.05280 -0.05440 -1.72082 D69 2.90723 -0.00422 0.00000 -0.08472 -0.08894 2.81829 D70 -0.01719 -0.00088 0.00000 0.00349 0.00320 -0.01399 D71 1.91871 -0.01708 0.00000 -0.17651 -0.17709 1.74162 D72 -2.00382 0.01085 0.00000 0.07041 0.07266 -1.93116 D73 0.42276 -0.02006 0.00000 -0.22848 -0.22730 0.19546 D74 2.78342 0.00787 0.00000 0.01844 0.02245 2.80587 D75 -2.46697 -0.01731 0.00000 -0.15073 -0.15159 -2.61855 D76 -0.10631 0.01063 0.00000 0.09619 0.09816 -0.00815 D77 -1.72109 0.01188 0.00000 0.14945 0.14997 -1.57112 D78 2.03201 -0.00910 0.00000 -0.10431 -0.10572 1.92630 D79 2.66442 0.01251 0.00000 0.15384 0.15309 2.81751 D80 0.13434 -0.00847 0.00000 -0.09991 -0.10260 0.03174 D81 -0.24634 0.01452 0.00000 0.22636 0.22235 -0.02399 D82 -2.77642 -0.00645 0.00000 -0.02740 -0.03334 -2.80976 D83 -2.87528 -0.00236 0.00000 -0.01120 -0.01942 -2.89470 D84 -0.20472 0.01562 0.00000 0.16941 0.16828 -0.03644 D85 2.75176 0.00432 0.00000 0.00951 0.01400 2.76577 D86 0.19462 -0.01644 0.00000 -0.16654 -0.16661 0.02801 Item Value Threshold Converged? Maximum Force 0.020059 0.000450 NO RMS Force 0.005055 0.000300 NO Maximum Displacement 0.184019 0.001800 NO RMS Displacement 0.036031 0.001200 NO Predicted change in Energy=-2.651430D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.670640 -1.306278 0.059901 2 6 0 -1.488784 1.389084 0.012937 3 1 0 -1.313642 2.473867 -0.083885 4 1 0 -1.635085 -2.405734 -0.011538 5 6 0 -1.183176 0.801212 1.350272 6 1 0 -0.189807 1.152507 1.728434 7 1 0 -1.963727 1.210995 2.054574 8 6 0 -1.280199 -0.719098 1.377120 9 1 0 -0.334661 -1.181869 1.758230 10 1 0 -2.095894 -1.000911 2.103409 11 8 0 -0.043373 1.941835 -3.141450 12 8 0 -0.364123 -2.357879 -2.840748 13 6 0 -2.574890 -0.602685 -0.735661 14 1 0 -3.259326 -1.132729 -1.414698 15 6 0 -2.481056 0.790206 -0.765245 16 1 0 -3.086635 1.382211 -1.468991 17 6 0 0.218238 0.622176 -1.051921 18 1 0 0.813711 1.287445 -0.424115 19 6 0 0.161738 -0.784235 -0.996425 20 1 0 0.700794 -1.418403 -0.290403 21 6 0 -0.382229 -1.274561 -2.280468 22 6 0 -0.277985 1.009306 -2.392874 23 8 0 -0.611754 -0.167628 -3.119018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.701899 0.000000 3 H 3.799687 1.103088 0.000000 4 H 1.102348 3.797717 4.890712 0.000000 5 C 2.518768 1.492467 2.207171 3.513297 0.000000 6 H 3.320014 2.164773 2.508684 4.216327 1.119462 7 H 3.225102 2.103704 2.567190 4.178224 1.128372 8 C 1.494086 2.519710 3.511506 2.213382 1.523639 9 H 2.164403 3.314793 4.209061 2.514165 2.195226 10 H 2.109505 3.232759 4.179743 2.580479 2.155902 11 O 4.842199 3.513531 3.353408 5.588493 4.772394 12 O 3.350615 4.842325 5.643372 3.101945 5.311813 13 C 1.394859 2.388968 3.388323 2.158373 2.873833 14 H 2.174508 3.395954 4.308630 2.495508 3.961767 15 C 2.394345 1.396003 2.159125 3.390837 2.481940 16 H 3.401547 2.179285 2.500747 4.310417 3.450936 17 C 2.919408 2.153136 2.590851 3.699384 2.786852 18 H 3.624041 2.345811 2.459468 4.450438 2.715222 19 C 2.178523 2.909700 3.691166 2.613012 3.135191 20 H 2.399789 3.573269 4.387524 2.551259 3.341833 21 C 2.671767 3.684993 4.443334 2.827940 4.258242 22 C 3.649318 2.719962 2.923860 4.378925 3.856659 23 O 3.538826 3.605784 4.084382 3.963932 4.608658 6 7 8 9 10 6 H 0.000000 7 H 1.804600 0.000000 8 C 2.194374 2.156713 0.000000 9 H 2.339055 2.909892 1.119573 0.000000 10 H 2.900169 2.216389 1.127950 1.803839 0.000000 11 O 4.935611 5.587536 5.387744 5.818010 6.354615 12 O 5.764600 6.265762 4.616840 4.747048 5.411569 13 C 3.852413 3.383544 2.480650 3.401996 2.906603 14 H 4.952124 4.382633 3.447070 4.315502 3.707833 15 C 3.405806 2.897598 2.882670 3.855388 3.403766 16 H 4.320637 3.702128 3.972286 4.956089 4.407139 17 C 2.859742 3.841613 3.153501 3.384852 4.236239 18 H 2.378807 3.723427 3.413960 3.489828 4.482270 19 C 3.361459 4.219851 2.777974 2.827127 3.840939 20 H 3.387986 4.417276 2.682163 2.307599 3.704875 21 C 4.690307 5.241347 3.806947 4.040042 4.714860 22 C 4.124738 4.760483 4.266693 4.694265 5.249983 23 O 5.041685 5.522182 4.578886 4.989290 5.492793 11 12 13 14 15 11 O 0.000000 12 O 4.322134 0.000000 13 C 4.320993 3.521305 0.000000 14 H 4.772523 3.452073 1.100224 0.000000 15 C 3.593731 4.324299 1.396362 2.173747 0.000000 16 H 3.517349 4.825148 2.177031 2.521447 1.101114 17 C 2.485171 3.524170 3.066246 3.912129 2.719670 18 H 2.923479 4.529436 3.892592 4.840262 3.349494 19 C 3.474862 2.480808 2.755012 3.464113 3.084910 20 H 4.469166 2.919062 3.404961 4.126524 3.902256 21 C 3.346837 1.219762 2.765069 3.007883 3.311230 22 C 1.218614 3.397932 3.258932 3.799150 2.747854 23 O 2.184810 2.221700 3.118263 3.293291 3.154677 16 17 18 19 20 16 H 0.000000 17 C 3.416692 0.000000 18 H 4.038991 1.091472 0.000000 19 C 3.933031 1.408639 2.245989 0.000000 20 H 4.855628 2.230859 2.711502 1.091429 0.000000 21 C 3.876950 2.338269 3.382336 1.478204 2.270239 22 C 2.980123 1.481305 2.268298 2.315214 3.357404 23 O 3.354046 2.363381 3.378120 2.341772 3.359804 21 22 23 21 C 0.000000 22 C 2.289006 0.000000 23 O 1.407533 1.422625 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 1.256890 1.334939 -0.279482 2 6 0 1.289712 -1.366523 -0.243686 3 1 0 1.196068 -2.462342 -0.158749 4 1 0 1.122141 2.427423 -0.220382 5 6 0 2.422145 -0.753545 0.510842 6 1 0 2.472201 -1.149878 1.556600 7 1 0 3.362664 -1.093113 -0.011977 8 6 0 2.402155 0.769891 0.496006 9 1 0 2.429375 1.188676 1.533947 10 1 0 3.339865 1.123136 -0.021864 11 8 0 -2.131542 -2.107747 0.057168 12 8 0 -1.960805 2.210997 0.045445 13 6 0 0.837245 0.659690 -1.425591 14 1 0 0.393227 1.206211 -2.270964 15 6 0 0.849239 -0.736521 -1.408978 16 1 0 0.412986 -1.314944 -2.238172 17 6 0 -0.311938 -0.737084 1.050346 18 1 0 0.119656 -1.414993 1.788911 19 6 0 -0.312364 0.671282 1.078077 20 1 0 0.145639 1.295759 1.847153 21 6 0 -1.371240 1.149824 0.164368 22 6 0 -1.395665 -1.138692 0.123787 23 8 0 -2.031514 0.031062 -0.377443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828142 0.8588285 0.6588792 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 469.8812040459 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.005866 0.004750 -0.008963 Ang= 1.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.342579756576E-01 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010751639 -0.000158455 0.007819582 2 6 -0.011934466 0.004198479 0.005567215 3 1 0.003208537 -0.000778358 -0.001357199 4 1 0.003489773 0.000137159 -0.001086329 5 6 -0.000069253 -0.001097095 -0.001591085 6 1 0.001024701 -0.001159874 -0.001242726 7 1 0.001656604 0.001019494 0.001072584 8 6 0.000151498 0.000350157 -0.002737946 9 1 0.001060528 0.001052340 -0.000976006 10 1 0.001275306 -0.001421152 0.000763334 11 8 -0.013860661 0.021870749 0.002081158 12 8 -0.012477400 -0.009368538 0.001316066 13 6 0.000314224 -0.003330171 0.000010498 14 1 0.001422492 0.000070875 -0.001764821 15 6 0.001362496 0.002552866 0.001577435 16 1 0.001791419 -0.000857493 -0.000916290 17 6 -0.016783780 -0.006862914 0.010318973 18 1 0.003931564 -0.000499545 -0.003186060 19 6 -0.011119310 0.008280737 0.017298521 20 1 0.002533015 -0.001373286 -0.002976892 21 6 0.031242304 0.006308639 -0.015874285 22 6 0.039899259 -0.019187064 -0.024018902 23 8 -0.017367208 0.000252450 0.009903174 ------------------------------------------------------------------- Cartesian Forces: Max 0.039899259 RMS 0.009741538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012789386 RMS 0.003014817 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 --- -0.03667 0.00033 0.00282 0.00668 0.01140 Eigenvalues --- 0.01386 0.01497 0.01556 0.01697 0.02182 Eigenvalues --- 0.02514 0.02740 0.02866 0.03050 0.03134 Eigenvalues --- 0.03202 0.03744 0.04070 0.04168 0.04388 Eigenvalues --- 0.04608 0.05041 0.05741 0.06342 0.06893 Eigenvalues --- 0.07341 0.07448 0.07659 0.07819 0.08833 Eigenvalues --- 0.09704 0.09914 0.10981 0.11314 0.11420 Eigenvalues --- 0.13290 0.16165 0.17701 0.19133 0.25669 Eigenvalues --- 0.28919 0.30939 0.32133 0.32137 0.32531 Eigenvalues --- 0.32998 0.33379 0.35805 0.36165 0.37183 Eigenvalues --- 0.39086 0.40464 0.40780 0.41123 0.43522 Eigenvalues --- 0.47629 0.49079 0.51531 0.67684 0.74717 Eigenvalues --- 0.95138 1.16792 1.29456 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D67 D82 1 -0.49267 -0.48623 -0.17102 0.15980 0.15232 D36 D13 D4 D73 D81 1 -0.15105 0.14948 -0.14792 -0.14502 0.14415 RFO step: Lambda0=4.002051095D-04 Lambda=-1.85422772D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04530229 RMS(Int)= 0.00506149 Iteration 2 RMS(Cart)= 0.00351041 RMS(Int)= 0.00182632 Iteration 3 RMS(Cart)= 0.00004360 RMS(Int)= 0.00182591 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00182591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08314 0.00005 0.00000 0.00063 0.00063 2.08376 R2 2.82341 -0.00245 0.00000 -0.01199 -0.01198 2.81143 R3 2.63590 -0.00064 0.00000 0.00369 0.00387 2.63977 R4 4.11681 0.00326 0.00000 -0.04090 -0.04085 4.07596 R5 2.08453 -0.00014 0.00000 -0.00166 -0.00166 2.08288 R6 2.82035 -0.00067 0.00000 -0.00129 -0.00162 2.81873 R7 2.63806 -0.00154 0.00000 0.00103 0.00137 2.63944 R8 4.06884 0.00493 0.00000 -0.03410 -0.03423 4.03460 R9 2.11548 0.00013 0.00000 0.00306 0.00306 2.11854 R10 2.13231 -0.00011 0.00000 -0.00314 -0.00314 2.12917 R11 2.87926 -0.00077 0.00000 -0.00125 -0.00167 2.87759 R12 2.11569 0.00013 0.00000 0.00311 0.00311 2.11880 R13 2.13152 -0.00008 0.00000 -0.00155 -0.00155 2.12997 R14 2.30285 0.01279 0.00000 0.00591 0.00591 2.30875 R15 2.30502 0.00753 0.00000 -0.00005 -0.00005 2.30497 R16 2.07912 0.00017 0.00000 0.00175 0.00175 2.08087 R17 2.63874 0.00312 0.00000 0.00250 0.00306 2.64180 R18 2.08080 -0.00086 0.00000 -0.00268 -0.00268 2.07812 R19 2.06258 0.00001 0.00000 0.00158 0.00158 2.06416 R20 2.66194 -0.00435 0.00000 0.02262 0.02337 2.68531 R21 2.79926 0.00824 0.00000 0.03713 0.03721 2.83647 R22 2.06250 0.00012 0.00000 0.00011 0.00011 2.06261 R23 2.79340 0.00664 0.00000 0.02582 0.02618 2.81958 R24 2.65985 0.00092 0.00000 0.01422 0.01342 2.67327 R25 2.68837 -0.00021 0.00000 -0.08454 -0.08509 2.60328 A1 2.02715 -0.00028 0.00000 0.00067 -0.00154 2.02561 A2 2.07950 0.00007 0.00000 0.00578 0.00572 2.08522 A3 1.75224 -0.00118 0.00000 -0.02764 -0.02786 1.72438 A4 2.06463 0.00175 0.00000 0.02611 0.02584 2.09047 A5 1.68455 -0.00246 0.00000 -0.05409 -0.05381 1.63073 A6 1.71918 0.00053 0.00000 0.01509 0.01531 1.73449 A7 2.01916 -0.00007 0.00000 -0.00015 -0.00217 2.01699 A8 2.07808 0.00063 0.00000 0.01527 0.01555 2.09363 A9 1.75278 -0.00138 0.00000 -0.03728 -0.03750 1.71529 A10 2.06697 0.00094 0.00000 0.01291 0.01289 2.07986 A11 1.71178 -0.00231 0.00000 -0.04687 -0.04692 1.66486 A12 1.70625 0.00071 0.00000 0.02785 0.02786 1.73411 A13 1.93991 -0.00069 0.00000 -0.01416 -0.01419 1.92572 A14 1.84897 0.00069 0.00000 0.01960 0.01951 1.86848 A15 1.97772 0.00043 0.00000 0.00203 0.00178 1.97949 A16 1.86400 -0.00007 0.00000 -0.00191 -0.00178 1.86222 A17 1.94301 -0.00045 0.00000 -0.01270 -0.01289 1.93011 A18 1.88317 0.00015 0.00000 0.00956 0.00954 1.89272 A19 1.97496 0.00010 0.00000 -0.00104 -0.00087 1.97409 A20 1.93731 -0.00036 0.00000 -0.00669 -0.00691 1.93040 A21 1.85512 0.00044 0.00000 0.01364 0.01349 1.86861 A22 1.94407 -0.00047 0.00000 -0.01455 -0.01484 1.92923 A23 1.88252 0.00048 0.00000 0.01390 0.01389 1.89641 A24 1.86324 -0.00012 0.00000 -0.00316 -0.00301 1.86022 A25 2.10864 0.00056 0.00000 0.00368 0.00380 2.11244 A26 2.06200 -0.00093 0.00000 -0.00837 -0.00873 2.05326 A27 2.10516 0.00026 0.00000 0.00341 0.00360 2.10876 A28 2.05317 -0.00025 0.00000 0.00469 0.00439 2.05756 A29 2.11360 0.00016 0.00000 -0.00360 -0.00360 2.11000 A30 2.10934 -0.00003 0.00000 -0.00434 -0.00439 2.10495 A31 1.50171 -0.00009 0.00000 0.02380 0.02537 1.52707 A32 1.88004 -0.00090 0.00000 -0.02041 -0.01999 1.86005 A33 1.65995 0.00212 0.00000 0.06583 0.06531 1.72526 A34 2.22405 -0.00031 0.00000 0.01302 0.01130 2.23535 A35 2.14618 -0.00285 0.00000 -0.03950 -0.04155 2.10463 A36 1.85788 0.00265 0.00000 0.00079 0.00158 1.85946 A37 1.86721 0.00120 0.00000 0.01932 0.01858 1.88579 A38 1.53332 -0.00120 0.00000 -0.01910 -0.01877 1.51454 A39 1.60299 0.00186 0.00000 0.06586 0.06746 1.67044 A40 2.19666 0.00152 0.00000 0.02783 0.02737 2.22403 A41 1.88780 -0.00134 0.00000 -0.03598 -0.03636 1.85143 A42 2.15427 -0.00072 0.00000 -0.01139 -0.01271 2.14157 A43 2.32972 0.00345 0.00000 0.04476 0.03995 2.36967 A44 2.01222 -0.00033 0.00000 -0.01099 -0.01703 1.99519 A45 1.89299 -0.00001 0.00000 0.01870 0.01488 1.90787 A46 2.33447 0.00257 0.00000 -0.02387 -0.03335 2.30112 A47 1.94411 0.00642 0.00000 0.09889 0.09343 2.03754 A48 1.90122 -0.00293 0.00000 0.01763 0.01274 1.91396 A49 1.88417 0.00193 0.00000 0.00306 0.00395 1.88812 D1 3.01469 -0.00185 0.00000 -0.03915 -0.03936 2.97533 D2 0.81405 -0.00099 0.00000 -0.01339 -0.01345 0.80060 D3 -1.20556 -0.00092 0.00000 -0.01396 -0.01394 -1.21950 D4 -0.62087 0.00129 0.00000 0.02883 0.02900 -0.59187 D5 -2.82150 0.00214 0.00000 0.05460 0.05491 -2.76659 D6 1.44207 0.00221 0.00000 0.05402 0.05442 1.49650 D7 1.18251 0.00090 0.00000 0.02137 0.02072 1.20323 D8 -1.01812 0.00175 0.00000 0.04714 0.04663 -0.97149 D9 -3.03773 0.00183 0.00000 0.04656 0.04614 -2.99159 D10 0.01908 0.00053 0.00000 0.02368 0.02362 0.04269 D11 -2.99297 0.00147 0.00000 0.03457 0.03449 -2.95848 D12 -2.61352 -0.00262 0.00000 -0.04516 -0.04528 -2.65879 D13 0.65762 -0.00168 0.00000 -0.03427 -0.03440 0.62322 D14 1.88647 -0.00052 0.00000 0.00215 0.00193 1.88839 D15 -1.12558 0.00041 0.00000 0.01304 0.01280 -1.11278 D16 3.08613 -0.00031 0.00000 0.00003 0.00009 3.08623 D17 -0.98089 0.00109 0.00000 0.02634 0.02586 -0.95503 D18 1.17274 0.00030 0.00000 0.01312 0.01133 1.18407 D19 -1.13480 -0.00154 0.00000 -0.02013 -0.01941 -1.15422 D20 1.08136 -0.00014 0.00000 0.00619 0.00636 1.08771 D21 -3.04820 -0.00092 0.00000 -0.00704 -0.00818 -3.05637 D22 0.95898 -0.00021 0.00000 -0.00273 -0.00239 0.95659 D23 -3.10805 0.00120 0.00000 0.02359 0.02338 -3.08467 D24 -0.95441 0.00041 0.00000 0.01036 0.00885 -0.94557 D25 -0.81534 0.00100 0.00000 0.00898 0.00896 -0.80637 D26 1.20301 0.00096 0.00000 0.01070 0.01058 1.21359 D27 -3.01884 0.00182 0.00000 0.03608 0.03617 -2.98267 D28 2.83487 -0.00212 0.00000 -0.05059 -0.05068 2.78418 D29 -1.42997 -0.00215 0.00000 -0.04887 -0.04907 -1.47904 D30 0.63136 -0.00129 0.00000 -0.02349 -0.02348 0.60789 D31 1.03002 -0.00185 0.00000 -0.05905 -0.05867 0.97135 D32 3.04836 -0.00188 0.00000 -0.05733 -0.05705 2.99131 D33 -1.17349 -0.00102 0.00000 -0.03195 -0.03146 -1.20495 D34 3.01497 -0.00131 0.00000 -0.03380 -0.03380 2.98117 D35 -0.00014 -0.00029 0.00000 -0.00459 -0.00468 -0.00483 D36 -0.65260 0.00171 0.00000 0.02326 0.02327 -0.62932 D37 2.61547 0.00273 0.00000 0.05247 0.05239 2.66786 D38 1.15546 -0.00031 0.00000 -0.01161 -0.01162 1.14383 D39 -1.85966 0.00071 0.00000 0.01760 0.01749 -1.84217 D40 0.88276 -0.00077 0.00000 -0.01977 -0.01811 0.86465 D41 3.11906 -0.00128 0.00000 -0.00089 -0.00073 3.11833 D42 -1.26020 0.00216 0.00000 0.02006 0.02043 -1.23976 D43 -1.17881 0.00032 0.00000 0.00338 0.00394 -1.17486 D44 1.05749 -0.00019 0.00000 0.02227 0.02132 1.07882 D45 2.96142 0.00325 0.00000 0.04322 0.04249 3.00391 D46 3.00464 -0.00026 0.00000 -0.00553 -0.00424 3.00040 D47 -1.04225 -0.00077 0.00000 0.01335 0.01314 -1.02911 D48 0.86168 0.00266 0.00000 0.03430 0.03430 0.89598 D49 -0.00681 -0.00010 0.00000 -0.00462 -0.00457 -0.01138 D50 2.19022 -0.00090 0.00000 -0.02625 -0.02624 2.16398 D51 -2.05374 -0.00101 0.00000 -0.02985 -0.02997 -2.08371 D52 -2.20867 0.00086 0.00000 0.02329 0.02336 -2.18530 D53 -0.01164 0.00006 0.00000 0.00165 0.00169 -0.00995 D54 2.02758 -0.00006 0.00000 -0.00195 -0.00203 2.02555 D55 2.03457 0.00110 0.00000 0.02696 0.02707 2.06165 D56 -2.05158 0.00030 0.00000 0.00532 0.00540 -2.04618 D57 -0.01236 0.00018 0.00000 0.00172 0.00168 -0.01068 D58 -0.00627 0.00033 0.00000 0.00981 0.00957 0.00329 D59 3.00917 -0.00067 0.00000 -0.01927 -0.01940 2.98976 D60 -3.01859 0.00124 0.00000 0.02065 0.02040 -2.99819 D61 -0.00315 0.00024 0.00000 -0.00843 -0.00857 -0.01172 D62 0.04295 0.00052 0.00000 -0.00310 -0.00328 0.03967 D63 -1.70112 0.00049 0.00000 -0.00546 -0.00582 -1.70694 D64 1.74978 0.00255 0.00000 0.06451 0.06491 1.81469 D65 1.76762 -0.00048 0.00000 0.01760 0.01897 1.78659 D66 0.02355 -0.00051 0.00000 0.01523 0.01643 0.03998 D67 -2.80874 0.00156 0.00000 0.08521 0.08717 -2.72157 D68 -1.72082 -0.00253 0.00000 -0.06911 -0.06900 -1.78983 D69 2.81829 -0.00256 0.00000 -0.07147 -0.07154 2.74675 D70 -0.01399 -0.00049 0.00000 -0.00150 -0.00081 -0.01480 D71 1.74162 -0.01079 0.00000 -0.18559 -0.18383 1.55778 D72 -1.93116 0.00516 0.00000 0.06903 0.06858 -1.86257 D73 0.19546 -0.01185 0.00000 -0.25367 -0.24913 -0.05367 D74 2.80587 0.00410 0.00000 0.00095 0.00329 2.80916 D75 -2.61855 -0.01047 0.00000 -0.18425 -0.18128 -2.79984 D76 -0.00815 0.00548 0.00000 0.07037 0.07114 0.06299 D77 -1.57112 0.00790 0.00000 0.15368 0.15463 -1.41649 D78 1.92630 -0.00293 0.00000 -0.02972 -0.03109 1.89520 D79 2.81751 0.00615 0.00000 0.11484 0.11778 2.93529 D80 0.03174 -0.00467 0.00000 -0.06856 -0.06795 -0.03620 D81 -0.02399 0.00767 0.00000 0.17404 0.17534 0.15135 D82 -2.80976 -0.00316 0.00000 -0.00936 -0.01038 -2.82014 D83 -2.89470 -0.00149 0.00000 -0.04639 -0.04049 -2.93518 D84 -0.03644 0.00800 0.00000 0.11117 0.11291 0.07647 D85 2.76577 0.00318 0.00000 0.04533 0.05840 2.82417 D86 0.02801 -0.00840 0.00000 -0.11355 -0.11383 -0.08582 Item Value Threshold Converged? Maximum Force 0.012789 0.000450 NO RMS Force 0.003015 0.000300 NO Maximum Displacement 0.174104 0.001800 NO RMS Displacement 0.045459 0.001200 NO Predicted change in Energy=-1.242338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.713568 -1.310895 0.076893 2 6 0 -1.529731 1.381059 -0.004314 3 1 0 -1.324295 2.457278 -0.124384 4 1 0 -1.644055 -2.408676 -0.000220 5 6 0 -1.174632 0.802215 1.323745 6 1 0 -0.153053 1.142078 1.636302 7 1 0 -1.900497 1.226372 2.073870 8 6 0 -1.270013 -0.716940 1.366801 9 1 0 -0.294162 -1.163261 1.691829 10 1 0 -2.031985 -1.008466 2.144511 11 8 0 0.007931 2.005267 -3.081350 12 8 0 -0.391088 -2.332261 -2.861884 13 6 0 -2.624325 -0.621679 -0.727381 14 1 0 -3.301659 -1.160512 -1.408119 15 6 0 -2.529268 0.772508 -0.766839 16 1 0 -3.122584 1.353961 -1.487407 17 6 0 0.189827 0.624780 -1.018943 18 1 0 0.789449 1.303199 -0.407933 19 6 0 0.116346 -0.792142 -0.940236 20 1 0 0.624858 -1.444214 -0.227805 21 6 0 -0.325089 -1.258504 -2.287040 22 6 0 -0.189290 0.994958 -2.423301 23 8 0 -0.551620 -0.137291 -3.119358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699446 0.000000 3 H 3.793570 1.102210 0.000000 4 H 1.102679 3.791462 4.878030 0.000000 5 C 2.512037 1.491608 2.204247 3.504721 0.000000 6 H 3.299097 2.154988 2.490296 4.184394 1.121081 7 H 3.234283 2.116659 2.584465 4.192993 1.126711 8 C 1.487745 2.519724 3.507455 2.206949 1.522756 9 H 2.155116 3.298044 4.179486 2.497258 2.184905 10 H 2.113740 3.252620 4.202391 2.590550 2.165012 11 O 4.892340 3.496025 3.274567 5.630747 4.717059 12 O 3.380615 4.821925 5.595039 3.124882 5.287568 13 C 1.396909 2.394144 3.396124 2.164035 2.887248 14 H 2.179429 3.401468 4.318141 2.507537 3.979902 15 C 2.391196 1.396729 2.168676 3.389872 2.491277 16 H 3.396148 2.176575 2.511769 4.307576 3.464320 17 C 2.927560 2.135019 2.539852 3.688194 2.716876 18 H 3.651526 2.355327 2.424915 4.457151 2.665953 19 C 2.156906 2.882416 3.646888 2.568234 3.055194 20 H 2.361959 3.560108 4.362515 2.475873 3.269849 21 C 2.742043 3.691787 4.413902 2.879603 4.243354 22 C 3.727111 2.792374 2.951548 4.424069 3.879226 23 O 3.597706 3.600776 4.037163 4.010190 4.583883 6 7 8 9 10 6 H 0.000000 7 H 1.803367 0.000000 8 C 2.185447 2.161925 0.000000 9 H 2.310321 2.904585 1.121218 0.000000 10 H 2.900604 2.239817 1.127130 1.802474 0.000000 11 O 4.798672 5.552033 5.369320 5.737078 6.368160 12 O 5.688706 6.269279 4.611242 4.702367 5.432216 13 C 3.847729 3.433108 2.495763 3.402285 2.957742 14 H 4.948145 4.448002 3.467639 4.319111 3.775761 15 C 3.399715 2.944652 2.890778 3.845509 3.448929 16 H 4.315155 3.767290 3.983360 4.944079 4.467807 17 C 2.726809 3.781119 3.102115 3.283233 4.196592 18 H 2.256805 3.660746 3.387038 3.415646 4.451883 19 C 3.233007 4.150529 2.692595 2.689612 3.765340 20 H 3.281608 4.336722 2.581129 2.146747 3.588394 21 C 4.602717 5.260614 3.812706 3.980128 4.755487 22 C 4.062429 4.817295 4.296909 4.647924 5.317343 23 O 4.940845 5.536124 4.580143 4.926096 5.537034 11 12 13 14 15 11 O 0.000000 12 O 4.361367 0.000000 13 C 4.401225 3.531223 0.000000 14 H 4.875986 3.458013 1.101148 0.000000 15 C 3.648840 4.312843 1.397981 2.178163 0.000000 16 H 3.572810 4.789415 2.174640 2.522088 1.099696 17 C 2.488444 3.532419 3.091620 3.940710 2.734749 18 H 2.872425 4.542258 3.932055 4.879284 3.379989 19 C 3.524432 2.514396 2.754204 3.469491 3.078549 20 H 4.519097 2.959586 3.388706 4.109886 3.892675 21 C 3.375505 1.219736 2.850362 3.105169 3.360718 22 C 1.221740 3.362063 3.379209 3.919629 2.875560 23 O 2.214745 2.215842 3.201920 3.396768 3.205179 16 17 18 19 20 16 H 0.000000 17 C 3.423920 0.000000 18 H 4.058552 1.092306 0.000000 19 C 3.923751 1.421007 2.264259 0.000000 20 H 4.843522 2.257408 2.758227 1.091486 0.000000 21 C 3.910290 2.328082 3.366832 1.492058 2.275376 22 C 3.099838 1.500994 2.261559 2.342354 3.381213 23 O 3.390716 2.354197 3.350419 2.371409 3.384262 21 22 23 21 C 0.000000 22 C 2.261659 0.000000 23 O 1.414634 1.377595 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 1.319200 1.324718 -0.265817 2 6 0 1.254892 -1.373710 -0.302701 3 1 0 1.101722 -2.462382 -0.223966 4 1 0 1.192420 2.414292 -0.153321 5 6 0 2.364328 -0.818237 0.525246 6 1 0 2.317394 -1.230592 1.566678 7 1 0 3.329200 -1.186184 0.074563 8 6 0 2.395151 0.703955 0.552943 9 1 0 2.353710 1.079061 1.608741 10 1 0 3.378376 1.052500 0.126086 11 8 0 -2.144055 -2.117436 0.038204 12 8 0 -1.922004 2.238270 0.031794 13 6 0 0.895046 0.701180 -1.441678 14 1 0 0.472774 1.285815 -2.273791 15 6 0 0.864236 -0.696341 -1.460031 16 1 0 0.406960 -1.235250 -2.302531 17 6 0 -0.307980 -0.747629 1.010219 18 1 0 0.079314 -1.466037 1.736185 19 6 0 -0.248334 0.671114 1.063800 20 1 0 0.228382 1.286601 1.828822 21 6 0 -1.374891 1.164297 0.218886 22 6 0 -1.486649 -1.093474 0.147599 23 8 0 -2.047721 0.060035 -0.354781 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2683158 0.8552856 0.6571855 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 469.3022070674 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.008815 0.002779 0.009087 Ang= -1.49 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) = -0.450565163119E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002470200 -0.002391590 -0.001106506 2 6 -0.000762866 0.001437001 0.001684952 3 1 0.000096922 0.000333059 -0.000945412 4 1 0.000652405 -0.000132745 -0.000410654 5 6 -0.000955264 -0.000052960 0.001124127 6 1 0.000394471 -0.000569178 -0.000118454 7 1 0.000696410 0.000693033 0.000428728 8 6 -0.001710410 0.001702922 0.002469144 9 1 0.000237210 0.000271472 0.000272061 10 1 0.000684112 -0.000366189 0.000527262 11 8 -0.010151333 0.007773997 -0.000313628 12 8 -0.005550950 -0.003787639 0.003963911 13 6 0.001177214 0.003832355 0.001267484 14 1 0.001476221 0.000565875 -0.000201338 15 6 0.000414148 -0.003924477 -0.000769119 16 1 0.000243630 -0.000016637 -0.000514980 17 6 -0.014748728 -0.008854455 0.002083837 18 1 0.003440281 -0.002641776 -0.001553518 19 6 -0.011995899 0.012692304 -0.005321313 20 1 0.004260139 0.000463408 -0.004019379 21 6 0.015003607 -0.002541367 -0.001654613 22 6 0.030730657 0.012095513 0.012785680 23 8 -0.011161778 -0.016581927 -0.009678271 ------------------------------------------------------------------- Cartesian Forces: Max 0.030730657 RMS 0.006559808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022048792 RMS 0.002602519 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 --- -0.03786 0.00033 0.00241 0.00683 0.00769 Eigenvalues --- 0.01175 0.01457 0.01512 0.01603 0.02212 Eigenvalues --- 0.02373 0.02689 0.02879 0.02936 0.03091 Eigenvalues --- 0.03182 0.03559 0.04062 0.04134 0.04454 Eigenvalues --- 0.04696 0.04987 0.05944 0.05959 0.06504 Eigenvalues --- 0.06917 0.07422 0.07632 0.07797 0.08029 Eigenvalues --- 0.09744 0.10140 0.10962 0.11282 0.11355 Eigenvalues --- 0.13217 0.16051 0.17449 0.19313 0.25494 Eigenvalues --- 0.28889 0.30563 0.32131 0.32137 0.32510 Eigenvalues --- 0.32784 0.33371 0.35689 0.36115 0.37174 Eigenvalues --- 0.39041 0.40415 0.40775 0.41117 0.43233 Eigenvalues --- 0.47463 0.48909 0.51150 0.67580 0.74595 Eigenvalues --- 0.94916 1.16726 1.29321 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D67 D81 1 -0.47674 -0.47329 -0.18437 0.17540 0.17527 D73 D82 D36 D13 D4 1 -0.16927 0.15036 -0.14763 0.14668 -0.14652 RFO step: Lambda0=2.256768731D-04 Lambda=-1.38894813D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.03531336 RMS(Int)= 0.00314825 Iteration 2 RMS(Cart)= 0.00268745 RMS(Int)= 0.00174554 Iteration 3 RMS(Cart)= 0.00001939 RMS(Int)= 0.00174545 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00174545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08376 0.00020 0.00000 -0.00111 -0.00111 2.08265 R2 2.81143 0.00265 0.00000 0.00538 0.00530 2.81673 R3 2.63977 -0.00095 0.00000 -0.01795 -0.01787 2.62191 R4 4.07596 0.00200 0.00000 0.08384 0.08327 4.15923 R5 2.08288 0.00045 0.00000 0.00057 0.00057 2.08344 R6 2.81873 0.00053 0.00000 -0.00189 -0.00198 2.81675 R7 2.63944 0.00008 0.00000 -0.01371 -0.01337 2.62606 R8 4.03460 0.00074 0.00000 0.11558 0.11600 4.15061 R9 2.11854 0.00015 0.00000 0.00252 0.00252 2.12106 R10 2.12917 0.00010 0.00000 -0.00099 -0.00099 2.12819 R11 2.87759 -0.00170 0.00000 -0.00177 -0.00197 2.87562 R12 2.11880 0.00018 0.00000 0.00269 0.00269 2.12149 R13 2.12997 0.00000 0.00000 -0.00223 -0.00223 2.12774 R14 2.30875 0.00496 0.00000 -0.01499 -0.01499 2.29377 R15 2.30497 0.00177 0.00000 0.00201 0.00201 2.30698 R16 2.08087 -0.00106 0.00000 0.00039 0.00039 2.08125 R17 2.64180 -0.00284 0.00000 0.00741 0.00786 2.64966 R18 2.07812 0.00020 0.00000 0.00367 0.00367 2.08180 R19 2.06416 -0.00062 0.00000 0.00000 0.00000 2.06416 R20 2.68531 -0.00711 0.00000 -0.01186 -0.01170 2.67361 R21 2.83647 -0.00465 0.00000 -0.04222 -0.04187 2.79460 R22 2.06261 -0.00092 0.00000 -0.00071 -0.00071 2.06190 R23 2.81958 -0.00298 0.00000 0.00358 0.00345 2.82303 R24 2.67327 0.00103 0.00000 -0.03848 -0.03851 2.63476 R25 2.60328 0.02205 0.00000 0.11489 0.11428 2.71756 A1 2.02561 -0.00072 0.00000 0.00406 0.00375 2.02936 A2 2.08522 0.00113 0.00000 0.01259 0.01216 2.09738 A3 1.72438 -0.00038 0.00000 -0.01974 -0.01945 1.70492 A4 2.09047 -0.00026 0.00000 0.00169 0.00142 2.09189 A5 1.63073 0.00286 0.00000 0.00825 0.00843 1.63916 A6 1.73449 -0.00276 0.00000 -0.03093 -0.03132 1.70317 A7 2.01699 -0.00092 0.00000 0.00573 0.00541 2.02240 A8 2.09363 0.00045 0.00000 0.00682 0.00636 2.09998 A9 1.71529 0.00003 0.00000 -0.00813 -0.00836 1.70693 A10 2.07986 0.00071 0.00000 0.00922 0.00864 2.08850 A11 1.66486 0.00238 0.00000 -0.00007 0.00036 1.66522 A12 1.73411 -0.00284 0.00000 -0.03871 -0.03862 1.69549 A13 1.92572 0.00037 0.00000 -0.00373 -0.00384 1.92188 A14 1.86848 0.00010 0.00000 0.00305 0.00305 1.87153 A15 1.97949 -0.00042 0.00000 0.00573 0.00568 1.98517 A16 1.86222 -0.00022 0.00000 -0.00240 -0.00235 1.85987 A17 1.93011 -0.00070 0.00000 -0.01337 -0.01327 1.91684 A18 1.89272 0.00092 0.00000 0.01119 0.01106 1.90377 A19 1.97409 -0.00041 0.00000 0.00696 0.00688 1.98097 A20 1.93040 0.00017 0.00000 -0.00647 -0.00637 1.92403 A21 1.86861 0.00056 0.00000 0.00822 0.00798 1.87659 A22 1.92923 -0.00061 0.00000 -0.01382 -0.01391 1.91532 A23 1.89641 0.00068 0.00000 0.01017 0.01015 1.90656 A24 1.86022 -0.00034 0.00000 -0.00457 -0.00450 1.85572 A25 2.11244 -0.00038 0.00000 -0.00170 -0.00154 2.11090 A26 2.05326 0.00068 0.00000 0.01266 0.01233 2.06560 A27 2.10876 -0.00035 0.00000 -0.01213 -0.01200 2.09676 A28 2.05756 -0.00041 0.00000 0.00430 0.00425 2.06181 A29 2.11000 0.00025 0.00000 0.00366 0.00366 2.11366 A30 2.10495 0.00015 0.00000 -0.00771 -0.00765 2.09730 A31 1.52707 0.00054 0.00000 0.02788 0.02837 1.55544 A32 1.86005 0.00149 0.00000 0.00060 -0.00044 1.85961 A33 1.72526 -0.00098 0.00000 0.00694 0.00787 1.73313 A34 2.23535 -0.00128 0.00000 0.00132 0.00114 2.23649 A35 2.10463 -0.00144 0.00000 -0.02978 -0.03095 2.07368 A36 1.85946 0.00209 0.00000 0.01073 0.01109 1.87056 A37 1.88579 -0.00053 0.00000 -0.00443 -0.00350 1.88229 A38 1.51454 0.00186 0.00000 0.02568 0.02621 1.54075 A39 1.67044 -0.00185 0.00000 0.02516 0.02465 1.69509 A40 2.22403 -0.00215 0.00000 0.01108 0.00968 2.23371 A41 1.85143 0.00596 0.00000 0.00834 0.00841 1.85984 A42 2.14157 -0.00402 0.00000 -0.03992 -0.04029 2.10128 A43 2.36967 -0.00267 0.00000 -0.09942 -0.10262 2.26704 A44 1.99519 0.00414 0.00000 0.10743 0.10452 2.09972 A45 1.90787 -0.00096 0.00000 0.00997 0.00845 1.91632 A46 2.30112 0.00424 0.00000 0.11526 0.11404 2.41516 A47 2.03754 0.00085 0.00000 -0.07630 -0.07951 1.95802 A48 1.91396 -0.00352 0.00000 -0.01249 -0.01428 1.89968 A49 1.88812 -0.00386 0.00000 -0.02114 -0.02008 1.86804 D1 2.97533 -0.00080 0.00000 -0.01618 -0.01621 2.95911 D2 0.80060 0.00018 0.00000 0.00189 0.00192 0.80253 D3 -1.21950 0.00018 0.00000 0.00605 0.00612 -1.21338 D4 -0.59187 -0.00016 0.00000 0.03199 0.03202 -0.55985 D5 -2.76659 0.00082 0.00000 0.05006 0.05015 -2.71644 D6 1.49650 0.00081 0.00000 0.05422 0.05435 1.55084 D7 1.20323 -0.00172 0.00000 0.00114 0.00076 1.20399 D8 -0.97149 -0.00074 0.00000 0.01922 0.01890 -0.95259 D9 -2.99159 -0.00074 0.00000 0.02338 0.02309 -2.96850 D10 0.04269 0.00003 0.00000 0.00226 0.00250 0.04519 D11 -2.95848 0.00042 0.00000 0.01264 0.01286 -2.94562 D12 -2.65879 -0.00017 0.00000 -0.04536 -0.04545 -2.70424 D13 0.62322 0.00023 0.00000 -0.03498 -0.03509 0.58813 D14 1.88839 -0.00180 0.00000 -0.03677 -0.03678 1.85162 D15 -1.11278 -0.00141 0.00000 -0.02639 -0.02642 -1.13920 D16 3.08623 0.00184 0.00000 0.00627 0.00669 3.09292 D17 -0.95503 0.00013 0.00000 0.02681 0.02635 -0.92867 D18 1.18407 -0.00375 0.00000 -0.01126 -0.01099 1.17308 D19 -1.15422 0.00163 0.00000 0.00921 0.00933 -1.14489 D20 1.08771 -0.00008 0.00000 0.02975 0.02898 1.11670 D21 -3.05637 -0.00396 0.00000 -0.00832 -0.00836 -3.06474 D22 0.95659 0.00155 0.00000 0.00761 0.00743 0.96402 D23 -3.08467 -0.00016 0.00000 0.02815 0.02709 -3.05758 D24 -0.94557 -0.00404 0.00000 -0.00992 -0.01025 -0.95582 D25 -0.80637 -0.00034 0.00000 -0.00429 -0.00429 -0.81066 D26 1.21359 -0.00035 0.00000 -0.00736 -0.00737 1.20622 D27 -2.98267 0.00061 0.00000 0.01203 0.01200 -2.97067 D28 2.78418 -0.00100 0.00000 -0.05547 -0.05549 2.72869 D29 -1.47904 -0.00101 0.00000 -0.05854 -0.05857 -1.53761 D30 0.60789 -0.00005 0.00000 -0.03916 -0.03920 0.56868 D31 0.97135 0.00073 0.00000 -0.01235 -0.01247 0.95888 D32 2.99131 0.00072 0.00000 -0.01542 -0.01555 2.97576 D33 -1.20495 0.00168 0.00000 0.00397 0.00382 -1.20113 D34 2.98117 -0.00059 0.00000 -0.01547 -0.01542 2.96575 D35 -0.00483 -0.00046 0.00000 -0.01663 -0.01665 -0.02148 D36 -0.62932 -0.00025 0.00000 0.03775 0.03787 -0.59145 D37 2.66786 -0.00012 0.00000 0.03659 0.03664 2.70450 D38 1.14383 0.00105 0.00000 0.01691 0.01724 1.16107 D39 -1.84217 0.00118 0.00000 0.01575 0.01601 -1.82615 D40 0.86465 0.00068 0.00000 -0.01362 -0.01393 0.85072 D41 3.11833 -0.00021 0.00000 -0.00241 -0.00258 3.11576 D42 -1.23976 0.00209 0.00000 0.01193 0.01227 -1.22749 D43 -1.17486 0.00112 0.00000 -0.01803 -0.01807 -1.19293 D44 1.07882 0.00023 0.00000 -0.00682 -0.00671 1.07211 D45 3.00391 0.00253 0.00000 0.00753 0.00814 3.01205 D46 3.00040 0.00038 0.00000 -0.01951 -0.01945 2.98094 D47 -1.02911 -0.00051 0.00000 -0.00830 -0.00810 -1.03721 D48 0.89598 0.00179 0.00000 0.00605 0.00675 0.90273 D49 -0.01138 0.00032 0.00000 0.00601 0.00585 -0.00552 D50 2.16398 -0.00024 0.00000 -0.00806 -0.00817 2.15581 D51 -2.08371 -0.00059 0.00000 -0.01541 -0.01557 -2.09928 D52 -2.18530 0.00069 0.00000 0.01713 0.01704 -2.16826 D53 -0.00995 0.00014 0.00000 0.00306 0.00302 -0.00693 D54 2.02555 -0.00021 0.00000 -0.00429 -0.00438 2.02117 D55 2.06165 0.00081 0.00000 0.02096 0.02093 2.08257 D56 -2.04618 0.00025 0.00000 0.00689 0.00690 -2.03928 D57 -0.01068 -0.00010 0.00000 -0.00046 -0.00050 -0.01118 D58 0.00329 -0.00026 0.00000 -0.00217 -0.00204 0.00125 D59 2.98976 -0.00039 0.00000 0.00004 0.00022 2.98998 D60 -2.99819 0.00013 0.00000 0.00731 0.00736 -2.99083 D61 -0.01172 0.00001 0.00000 0.00952 0.00962 -0.00210 D62 0.03967 -0.00064 0.00000 -0.00007 -0.00023 0.03944 D63 -1.70694 -0.00170 0.00000 -0.03602 -0.03738 -1.74432 D64 1.81469 -0.00055 0.00000 0.02959 0.02929 1.84399 D65 1.78659 0.00080 0.00000 0.03852 0.03825 1.82483 D66 0.03998 -0.00026 0.00000 0.00257 0.00110 0.04108 D67 -2.72157 0.00088 0.00000 0.06818 0.06777 -2.65380 D68 -1.78983 -0.00093 0.00000 -0.01216 -0.01317 -1.80300 D69 2.74675 -0.00199 0.00000 -0.04812 -0.05032 2.69644 D70 -0.01480 -0.00085 0.00000 0.01749 0.01635 0.00155 D71 1.55778 -0.00636 0.00000 -0.09126 -0.09354 1.46424 D72 -1.86257 0.00051 0.00000 0.00982 0.01084 -1.85173 D73 -0.05367 -0.00615 0.00000 -0.12282 -0.12527 -0.17894 D74 2.80916 0.00071 0.00000 -0.02174 -0.02089 2.78826 D75 -2.79984 -0.00454 0.00000 -0.08505 -0.08785 -2.88769 D76 0.06299 0.00233 0.00000 0.01603 0.01653 0.07952 D77 -1.41649 0.00332 0.00000 0.11606 0.11250 -1.30399 D78 1.89520 -0.00129 0.00000 -0.04284 -0.04198 1.85322 D79 2.93529 0.00323 0.00000 0.11028 0.10551 3.04079 D80 -0.03620 -0.00138 0.00000 -0.04863 -0.04898 -0.08519 D81 0.15135 0.00395 0.00000 0.15891 0.15366 0.30500 D82 -2.82014 -0.00066 0.00000 0.00001 -0.00083 -2.82098 D83 -2.93518 -0.00038 0.00000 -0.04366 -0.05899 -2.99418 D84 0.07647 0.00252 0.00000 0.05754 0.05707 0.13354 D85 2.82417 0.00346 0.00000 0.07076 0.06062 2.88479 D86 -0.08582 -0.00298 0.00000 -0.04594 -0.04621 -0.13203 Item Value Threshold Converged? Maximum Force 0.022049 0.000450 NO RMS Force 0.002603 0.000300 NO Maximum Displacement 0.189511 0.001800 NO RMS Displacement 0.034940 0.001200 NO Predicted change in Energy=-7.762925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737052 -1.310388 0.082957 2 6 0 -1.555162 1.399257 0.031465 3 1 0 -1.337932 2.474086 -0.082929 4 1 0 -1.653323 -2.405651 -0.006432 5 6 0 -1.197783 0.799965 1.348622 6 1 0 -0.165818 1.121052 1.651552 7 1 0 -1.904818 1.228854 2.113119 8 6 0 -1.295240 -0.718347 1.377574 9 1 0 -0.309072 -1.155747 1.688189 10 1 0 -2.040093 -1.027373 2.163360 11 8 0 -0.083427 1.995537 -3.125931 12 8 0 -0.390150 -2.389178 -2.761599 13 6 0 -2.611134 -0.608808 -0.734840 14 1 0 -3.261527 -1.134497 -1.451511 15 6 0 -2.519476 0.790060 -0.762332 16 1 0 -3.095979 1.368182 -1.501947 17 6 0 0.203456 0.624853 -1.032378 18 1 0 0.833882 1.294443 -0.443021 19 6 0 0.125779 -0.786246 -0.965564 20 1 0 0.656974 -1.456671 -0.288153 21 6 0 -0.287412 -1.254688 -2.322591 22 6 0 -0.159311 1.017371 -2.411254 23 8 0 -0.557888 -0.157233 -3.138918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716231 0.000000 3 H 3.809075 1.102511 0.000000 4 H 1.102090 3.806363 4.890517 0.000000 5 C 2.519187 1.490562 2.207184 3.509937 0.000000 6 H 3.292593 2.152292 2.492584 4.171237 1.122415 7 H 3.255373 2.117683 2.587390 4.214899 1.126189 8 C 1.490551 2.522661 3.510914 2.211491 1.521712 9 H 2.154022 3.290216 4.167865 2.498202 2.174838 10 H 2.121322 3.266292 4.218892 2.599469 2.170817 11 O 4.894954 3.534218 3.326057 5.618390 4.763696 12 O 3.327076 4.848783 5.632486 3.030977 5.264676 13 C 1.387453 2.394708 3.398568 2.162550 2.884964 14 H 2.170151 3.395704 4.312204 2.508068 3.980192 15 C 2.395534 1.389653 2.166466 3.396200 2.490602 16 H 3.396077 2.174036 2.515425 4.308089 3.471564 17 C 2.958834 2.196406 2.587855 3.699209 2.768266 18 H 3.697499 2.437961 2.497598 4.479676 2.753572 19 C 2.200968 2.931903 3.681204 2.589906 3.102151 20 H 2.427032 3.626572 4.412779 2.513445 3.348367 21 C 2.809132 3.767252 4.474755 2.924897 4.304437 22 C 3.758831 2.839209 2.988689 4.442107 3.906706 23 O 3.619485 3.669951 4.107478 4.008470 4.632893 6 7 8 9 10 6 H 0.000000 7 H 1.802439 0.000000 8 C 2.175787 2.168918 0.000000 9 H 2.281596 2.900568 1.122643 0.000000 10 H 2.896651 2.260837 1.125949 1.799640 0.000000 11 O 4.857556 5.599367 5.395852 5.758234 6.398681 12 O 5.643398 6.256777 4.554517 4.618284 5.369548 13 C 3.829733 3.462189 2.491158 3.386695 2.983428 14 H 4.929495 4.486945 3.470330 4.309891 3.817154 15 C 3.387639 2.972972 2.890198 3.831071 3.477433 16 H 4.311783 3.808803 3.985963 4.930926 4.504225 17 C 2.754280 3.834552 3.139769 3.291612 4.239824 18 H 2.327381 3.746816 3.449501 3.442649 4.521480 19 C 3.251479 4.202647 2.741205 2.714412 3.813045 20 H 3.329279 4.420512 2.670376 2.220299 3.669930 21 C 4.631710 5.334745 3.872287 4.012059 4.821547 22 C 4.064133 4.854016 4.319522 4.642230 5.352140 23 O 4.973563 5.596369 4.610557 4.935575 5.573887 11 12 13 14 15 11 O 0.000000 12 O 4.410503 0.000000 13 C 4.346174 3.494315 0.000000 14 H 4.764568 3.396375 1.101352 0.000000 15 C 3.601958 4.317250 1.402138 2.174748 0.000000 16 H 3.479420 4.798540 2.175320 2.508655 1.101640 17 C 2.518737 3.525189 3.087453 3.908592 2.741273 18 H 2.920786 4.521407 3.946601 4.867153 3.406078 19 C 3.528352 2.461974 2.752347 3.439661 3.086004 20 H 4.529781 2.843234 3.405721 4.100226 3.919500 21 C 3.354240 1.220800 2.887525 3.101384 3.405512 22 C 1.213809 3.432288 3.386186 3.895559 2.888077 23 O 2.204472 2.269820 3.193639 3.333474 3.223872 16 17 18 19 20 16 H 0.000000 17 C 3.414572 0.000000 18 H 4.070696 1.092305 0.000000 19 C 3.912671 1.414814 2.259143 0.000000 20 H 4.851571 2.256611 2.761143 1.091111 0.000000 21 C 3.929497 2.332011 3.359784 1.493883 2.252022 22 C 3.094176 1.478840 2.221968 2.329019 3.360768 23 O 3.383558 2.372511 3.363368 2.363583 3.360252 21 22 23 21 C 0.000000 22 C 2.277393 0.000000 23 O 1.394257 1.438072 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 1.322350 1.320194 -0.317927 2 6 0 1.297861 -1.395558 -0.273172 3 1 0 1.150291 -2.481352 -0.151491 4 1 0 1.174984 2.408531 -0.226236 5 6 0 2.393724 -0.793090 0.537933 6 1 0 2.335620 -1.158843 1.597491 7 1 0 3.367090 -1.174839 0.119452 8 6 0 2.406014 0.728430 0.517077 9 1 0 2.346695 1.122516 1.566603 10 1 0 3.388867 1.085808 0.099895 11 8 0 -2.151807 -2.113304 0.001291 12 8 0 -1.844020 2.286430 0.013620 13 6 0 0.875390 0.648656 -1.446771 14 1 0 0.407954 1.193585 -2.281955 15 6 0 0.862661 -0.753272 -1.426083 16 1 0 0.383471 -1.314661 -2.243903 17 6 0 -0.327148 -0.724502 1.043350 18 1 0 0.032111 -1.414234 1.810378 19 6 0 -0.282656 0.689598 1.049760 20 1 0 0.150671 1.344360 1.807412 21 6 0 -1.430795 1.155530 0.215271 22 6 0 -1.485702 -1.121200 0.214285 23 8 0 -2.070165 0.059426 -0.362409 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562621 0.8513685 0.6509110 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 468.1736344974 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009691 0.000320 0.000650 Ang= 1.11 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) = -0.477714693585E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 -0.004513159 -0.000676312 0.003581885 2 6 -0.007490764 0.001983036 0.002210690 3 1 0.000411495 -0.000594464 -0.000667287 4 1 0.000465320 0.000001716 -0.000271082 5 6 0.002119694 0.000350354 -0.001181018 6 1 0.000050514 0.000155707 -0.000225920 7 1 0.000084015 0.000151657 -0.000008184 8 6 0.001692192 -0.000477613 -0.001014638 9 1 -0.000107950 -0.000348809 -0.000065295 10 1 -0.000247715 0.000045988 -0.000193243 11 8 -0.002842569 0.015826133 0.000922434 12 8 -0.003509846 0.000371381 -0.009161043 13 6 0.000449939 -0.002170267 0.000416705 14 1 0.001220356 0.000289900 -0.000636085 15 6 0.002504098 0.003356916 0.001264204 16 1 0.001292040 -0.000609188 -0.000045413 17 6 0.000985943 -0.014414411 0.001883581 18 1 -0.001490269 -0.001859664 0.003463630 19 6 0.002979719 0.021068490 -0.005428459 20 1 -0.000064814 0.001702217 0.001162471 21 6 -0.000417485 -0.004036667 0.011910248 22 6 0.001232969 -0.021533095 -0.013751596 23 8 0.005196278 0.001416997 0.005833417 ------------------------------------------------------------------- Cartesian Forces: Max 0.021533095 RMS 0.005498960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013818700 RMS 0.002466341 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 --- -0.04195 0.00026 0.00163 0.00513 0.00729 Eigenvalues --- 0.01192 0.01466 0.01547 0.02056 0.02159 Eigenvalues --- 0.02448 0.02654 0.02916 0.03041 0.03085 Eigenvalues --- 0.03235 0.03965 0.04109 0.04180 0.04497 Eigenvalues --- 0.04961 0.05071 0.05588 0.06379 0.06745 Eigenvalues --- 0.07387 0.07416 0.07652 0.07822 0.08177 Eigenvalues --- 0.09740 0.10828 0.11033 0.11300 0.11390 Eigenvalues --- 0.13229 0.16019 0.17352 0.20186 0.25395 Eigenvalues --- 0.28883 0.30272 0.32130 0.32137 0.32486 Eigenvalues --- 0.32700 0.33370 0.35575 0.36109 0.37174 Eigenvalues --- 0.39042 0.40393 0.40775 0.41119 0.43274 Eigenvalues --- 0.47433 0.49070 0.51032 0.67606 0.74629 Eigenvalues --- 0.95635 1.16694 1.29389 Eigenvectors required to have negative eigenvalues: R8 R4 D36 D13 D12 1 0.50787 0.48676 0.16409 -0.16084 -0.15803 D4 D6 D30 D37 D29 1 0.15802 0.15551 -0.15401 0.15152 -0.14865 RFO step: Lambda0=9.718595002D-04 Lambda=-9.13232080D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.755 Iteration 1 RMS(Cart)= 0.03305628 RMS(Int)= 0.00349484 Iteration 2 RMS(Cart)= 0.00296463 RMS(Int)= 0.00128218 Iteration 3 RMS(Cart)= 0.00002630 RMS(Int)= 0.00128196 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00128196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08265 0.00006 0.00000 0.00046 0.00046 2.08311 R2 2.81673 -0.00132 0.00000 0.00361 0.00351 2.82024 R3 2.62191 -0.00128 0.00000 0.00934 0.00954 2.63145 R4 4.15923 0.00254 0.00000 -0.00705 -0.00652 4.15271 R5 2.08344 -0.00043 0.00000 -0.00011 -0.00011 2.08334 R6 2.81675 -0.00111 0.00000 -0.00144 -0.00167 2.81508 R7 2.62606 -0.00371 0.00000 0.00595 0.00604 2.63210 R8 4.15061 0.00260 0.00000 -0.05153 -0.05201 4.09860 R9 2.12106 0.00003 0.00000 0.00145 0.00145 2.12250 R10 2.12819 0.00000 0.00000 -0.00079 -0.00079 2.12740 R11 2.87562 -0.00055 0.00000 -0.00350 -0.00391 2.87171 R12 2.12149 0.00002 0.00000 0.00174 0.00174 2.12323 R13 2.12774 0.00002 0.00000 -0.00151 -0.00151 2.12623 R14 2.29377 0.01203 0.00000 0.01125 0.01125 2.30501 R15 2.30698 0.00324 0.00000 -0.00378 -0.00378 2.30319 R16 2.08125 -0.00045 0.00000 -0.00034 -0.00034 2.08091 R17 2.64966 0.00150 0.00000 -0.00837 -0.00806 2.64160 R18 2.08180 -0.00097 0.00000 0.00089 0.00089 2.08269 R19 2.06416 -0.00013 0.00000 -0.00107 -0.00107 2.06309 R20 2.67361 -0.01382 0.00000 0.00729 0.00817 2.68178 R21 2.79460 0.00431 0.00000 0.02693 0.02738 2.82198 R22 2.06190 -0.00036 0.00000 0.00264 0.00264 2.06454 R23 2.82303 0.00153 0.00000 -0.03665 -0.03666 2.78637 R24 2.63476 -0.00177 0.00000 0.05759 0.05655 2.69131 R25 2.71756 -0.00817 0.00000 -0.05454 -0.05475 2.66281 A1 2.02936 -0.00066 0.00000 0.00684 0.00645 2.03582 A2 2.09738 0.00004 0.00000 -0.00142 -0.00127 2.09611 A3 1.70492 0.00050 0.00000 0.00132 0.00102 1.70595 A4 2.09189 0.00106 0.00000 -0.01238 -0.01239 2.07950 A5 1.63916 -0.00032 0.00000 0.02738 0.02773 1.66689 A6 1.70317 -0.00128 0.00000 -0.00958 -0.00957 1.69360 A7 2.02240 -0.00072 0.00000 0.00844 0.00811 2.03051 A8 2.09998 -0.00030 0.00000 -0.00702 -0.00682 2.09316 A9 1.70693 0.00073 0.00000 0.01106 0.01128 1.71821 A10 2.08850 0.00159 0.00000 -0.00241 -0.00224 2.08626 A11 1.66522 -0.00101 0.00000 0.00951 0.00941 1.67463 A12 1.69549 -0.00113 0.00000 -0.01713 -0.01753 1.67797 A13 1.92188 0.00003 0.00000 -0.00125 -0.00120 1.92068 A14 1.87153 -0.00010 0.00000 0.00274 0.00266 1.87419 A15 1.98517 -0.00027 0.00000 -0.00078 -0.00082 1.98435 A16 1.85987 -0.00004 0.00000 -0.00222 -0.00220 1.85766 A17 1.91684 -0.00001 0.00000 -0.00718 -0.00735 1.90949 A18 1.90377 0.00041 0.00000 0.00902 0.00919 1.91297 A19 1.98097 -0.00037 0.00000 0.00449 0.00456 1.98553 A20 1.92403 -0.00022 0.00000 -0.00868 -0.00877 1.91526 A21 1.87659 0.00014 0.00000 0.00746 0.00743 1.88402 A22 1.91532 0.00027 0.00000 -0.00590 -0.00597 1.90935 A23 1.90656 0.00022 0.00000 0.00492 0.00486 1.91142 A24 1.85572 -0.00001 0.00000 -0.00226 -0.00221 1.85351 A25 2.11090 0.00030 0.00000 -0.00389 -0.00387 2.10703 A26 2.06560 -0.00065 0.00000 0.00478 0.00466 2.07025 A27 2.09676 0.00027 0.00000 -0.00229 -0.00223 2.09453 A28 2.06181 -0.00035 0.00000 -0.00133 -0.00155 2.06026 A29 2.11366 0.00007 0.00000 -0.00258 -0.00246 2.11120 A30 2.09730 0.00021 0.00000 0.00486 0.00495 2.10225 A31 1.55544 -0.00150 0.00000 0.00721 0.00726 1.56270 A32 1.85961 0.00164 0.00000 0.04178 0.04288 1.90250 A33 1.73313 -0.00097 0.00000 0.03564 0.03581 1.76894 A34 2.23649 -0.00101 0.00000 -0.00185 -0.00397 2.23252 A35 2.07368 0.00079 0.00000 0.00277 0.00132 2.07500 A36 1.87056 0.00065 0.00000 -0.03943 -0.03998 1.83058 A37 1.88229 0.00067 0.00000 -0.03757 -0.03851 1.84378 A38 1.54075 -0.00057 0.00000 0.06409 0.06542 1.60617 A39 1.69509 -0.00127 0.00000 0.03089 0.03184 1.72694 A40 2.23371 -0.00119 0.00000 -0.00799 -0.00818 2.22554 A41 1.85984 0.00152 0.00000 0.03594 0.03659 1.89643 A42 2.10128 0.00016 0.00000 -0.05831 -0.06073 2.04055 A43 2.26704 0.01171 0.00000 0.15287 0.15234 2.41939 A44 2.09972 -0.00962 0.00000 -0.13123 -0.13142 1.96830 A45 1.91632 -0.00211 0.00000 -0.02093 -0.02136 1.89496 A46 2.41516 -0.00809 0.00000 -0.09939 -0.10197 2.31319 A47 1.95802 0.00940 0.00000 0.08552 0.08357 2.04159 A48 1.89968 -0.00106 0.00000 0.02766 0.02778 1.92746 A49 1.86804 0.00111 0.00000 -0.00376 -0.00367 1.86438 D1 2.95911 -0.00054 0.00000 0.00618 0.00615 2.96526 D2 0.80253 -0.00045 0.00000 0.01730 0.01735 0.81988 D3 -1.21338 -0.00040 0.00000 0.02038 0.02048 -1.19290 D4 -0.55985 0.00067 0.00000 -0.01346 -0.01356 -0.57341 D5 -2.71644 0.00076 0.00000 -0.00234 -0.00235 -2.71879 D6 1.55084 0.00081 0.00000 0.00074 0.00077 1.55161 D7 1.20399 -0.00083 0.00000 -0.01052 -0.01069 1.19331 D8 -0.95259 -0.00074 0.00000 0.00061 0.00052 -0.95208 D9 -2.96850 -0.00069 0.00000 0.00369 0.00364 -2.96486 D10 0.04519 -0.00022 0.00000 -0.02600 -0.02603 0.01916 D11 -2.94562 0.00037 0.00000 -0.01524 -0.01532 -2.96095 D12 -2.70424 -0.00134 0.00000 -0.00725 -0.00719 -2.71143 D13 0.58813 -0.00075 0.00000 0.00351 0.00352 0.59165 D14 1.85162 -0.00042 0.00000 -0.03086 -0.03116 1.82046 D15 -1.13920 0.00017 0.00000 -0.02010 -0.02045 -1.15965 D16 3.09292 0.00060 0.00000 0.00493 0.00496 3.09788 D17 -0.92867 -0.00075 0.00000 0.01299 0.01215 -0.91652 D18 1.17308 -0.00072 0.00000 -0.03647 -0.03619 1.13689 D19 -1.14489 -0.00006 0.00000 0.01722 0.01715 -1.12774 D20 1.11670 -0.00141 0.00000 0.02528 0.02435 1.14104 D21 -3.06474 -0.00138 0.00000 -0.02418 -0.02400 -3.08873 D22 0.96402 0.00075 0.00000 0.00841 0.00832 0.97234 D23 -3.05758 -0.00060 0.00000 0.01647 0.01551 -3.04206 D24 -0.95582 -0.00057 0.00000 -0.03299 -0.03283 -0.98865 D25 -0.81066 0.00056 0.00000 -0.01675 -0.01674 -0.82740 D26 1.20622 0.00047 0.00000 -0.01852 -0.01850 1.18772 D27 -2.97067 0.00074 0.00000 -0.00576 -0.00557 -2.97624 D28 2.72869 -0.00087 0.00000 -0.01260 -0.01273 2.71596 D29 -1.53761 -0.00095 0.00000 -0.01436 -0.01449 -1.55211 D30 0.56868 -0.00068 0.00000 -0.00161 -0.00156 0.56712 D31 0.95888 0.00072 0.00000 0.00225 0.00261 0.96149 D32 2.97576 0.00063 0.00000 0.00049 0.00085 2.97661 D33 -1.20113 0.00090 0.00000 0.01324 0.01378 -1.18735 D34 2.96575 -0.00056 0.00000 -0.00849 -0.00849 2.95726 D35 -0.02148 -0.00003 0.00000 -0.01596 -0.01597 -0.03745 D36 -0.59145 0.00085 0.00000 -0.00923 -0.00918 -0.60063 D37 2.70450 0.00138 0.00000 -0.01670 -0.01666 2.68785 D38 1.16107 -0.00064 0.00000 -0.00894 -0.00915 1.15193 D39 -1.82615 -0.00011 0.00000 -0.01642 -0.01663 -1.84278 D40 0.85072 0.00102 0.00000 -0.00141 -0.00125 0.84947 D41 3.11576 -0.00025 0.00000 0.00882 0.00833 3.12408 D42 -1.22749 0.00056 0.00000 -0.00813 -0.00724 -1.23473 D43 -1.19293 0.00183 0.00000 -0.01393 -0.01368 -1.20661 D44 1.07211 0.00056 0.00000 -0.00371 -0.00410 1.06801 D45 3.01205 0.00137 0.00000 -0.02065 -0.01967 2.99238 D46 2.98094 0.00061 0.00000 -0.01021 -0.00998 2.97096 D47 -1.03721 -0.00066 0.00000 0.00001 -0.00040 -1.03761 D48 0.90273 0.00015 0.00000 -0.01693 -0.01596 0.88677 D49 -0.00552 0.00024 0.00000 0.01383 0.01392 0.00839 D50 2.15581 -0.00011 0.00000 0.00120 0.00120 2.15701 D51 -2.09928 0.00015 0.00000 -0.00204 -0.00208 -2.10136 D52 -2.16826 0.00040 0.00000 0.02159 0.02171 -2.14655 D53 -0.00693 0.00005 0.00000 0.00896 0.00899 0.00206 D54 2.02117 0.00031 0.00000 0.00571 0.00571 2.02688 D55 2.08257 0.00022 0.00000 0.02314 0.02329 2.10586 D56 -2.03928 -0.00013 0.00000 0.01052 0.01057 -2.02871 D57 -0.01118 0.00013 0.00000 0.00727 0.00729 -0.00389 D58 0.00125 -0.00009 0.00000 0.00564 0.00553 0.00678 D59 2.98998 -0.00062 0.00000 0.01237 0.01230 3.00228 D60 -2.99083 0.00049 0.00000 0.01646 0.01632 -2.97451 D61 -0.00210 -0.00004 0.00000 0.02319 0.02308 0.02098 D62 0.03944 -0.00039 0.00000 -0.00435 -0.00426 0.03518 D63 -1.74432 0.00040 0.00000 -0.05510 -0.05561 -1.79993 D64 1.84399 -0.00095 0.00000 0.03025 0.03017 1.87415 D65 1.82483 -0.00148 0.00000 0.04085 0.04148 1.86631 D66 0.04108 -0.00069 0.00000 -0.00990 -0.00987 0.03121 D67 -2.65380 -0.00204 0.00000 0.07545 0.07591 -2.57790 D68 -1.80300 -0.00023 0.00000 -0.04552 -0.04464 -1.84763 D69 2.69644 0.00057 0.00000 -0.09627 -0.09599 2.60045 D70 0.00155 -0.00078 0.00000 -0.01092 -0.01021 -0.00866 D71 1.46424 -0.00451 0.00000 -0.16250 -0.15950 1.30474 D72 -1.85173 -0.00127 0.00000 -0.03390 -0.03435 -1.88608 D73 -0.17894 -0.00238 0.00000 -0.19150 -0.18864 -0.36758 D74 2.78826 0.00085 0.00000 -0.06291 -0.06349 2.72478 D75 -2.88769 -0.00291 0.00000 -0.11463 -0.11166 -2.99935 D76 0.07952 0.00032 0.00000 0.01397 0.01349 0.09301 D77 -1.30399 0.00095 0.00000 0.04204 0.04488 -1.25910 D78 1.85322 0.00188 0.00000 -0.01074 -0.01065 1.84257 D79 3.04079 0.00033 0.00000 0.06208 0.06428 3.10507 D80 -0.08519 0.00125 0.00000 0.00930 0.00874 -0.07644 D81 0.30500 -0.00044 0.00000 0.12662 0.12705 0.43205 D82 -2.82098 0.00048 0.00000 0.07385 0.07151 -2.74947 D83 -2.99418 -0.00036 0.00000 -0.05121 -0.04357 -3.03775 D84 0.13354 -0.00096 0.00000 -0.00147 -0.00107 0.13247 D85 2.88479 0.00111 0.00000 0.06475 0.07553 2.96032 D86 -0.13203 0.00043 0.00000 -0.00840 -0.00855 -0.14057 Item Value Threshold Converged? Maximum Force 0.013819 0.000450 NO RMS Force 0.002466 0.000300 NO Maximum Displacement 0.217298 0.001800 NO RMS Displacement 0.033762 0.001200 NO Predicted change in Energy=-4.934999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.729837 -1.304663 0.094146 2 6 0 -1.549625 1.408467 0.038522 3 1 0 -1.333636 2.482411 -0.085565 4 1 0 -1.657235 -2.401516 0.011791 5 6 0 -1.205693 0.813508 1.360215 6 1 0 -0.168907 1.121573 1.663044 7 1 0 -1.905391 1.258451 2.121668 8 6 0 -1.312240 -0.702018 1.394036 9 1 0 -0.328028 -1.138209 1.715684 10 1 0 -2.061776 -1.008795 2.175094 11 8 0 -0.147599 2.016903 -3.047444 12 8 0 -0.398167 -2.375648 -2.876588 13 6 0 -2.599877 -0.598380 -0.732449 14 1 0 -3.235273 -1.125080 -1.461448 15 6 0 -2.512729 0.796498 -0.760194 16 1 0 -3.092079 1.377795 -1.495787 17 6 0 0.168602 0.613609 -1.019760 18 1 0 0.817325 1.282289 -0.450619 19 6 0 0.123455 -0.804113 -0.975365 20 1 0 0.714696 -1.469040 -0.341424 21 6 0 -0.240823 -1.306564 -2.312877 22 6 0 -0.167919 0.964084 -2.431834 23 8 0 -0.519750 -0.192728 -3.155408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719677 0.000000 3 H 3.811981 1.102454 0.000000 4 H 1.102334 3.811597 4.895604 0.000000 5 C 2.522757 1.489678 2.211761 3.515468 0.000000 6 H 3.283986 2.151224 2.503220 4.165803 1.123181 7 H 3.272800 2.118625 2.587829 4.231847 1.125772 8 C 1.492409 2.519508 3.511448 2.217638 1.519643 9 H 2.149922 3.284925 4.167089 2.503196 2.169297 10 H 2.127926 3.266557 4.222474 2.604459 2.172025 11 O 4.837961 3.443698 3.224300 5.582146 4.689902 12 O 3.427187 4.913578 5.680286 3.150977 5.364076 13 C 1.392503 2.392668 3.393095 2.166511 2.883820 14 H 2.172202 3.392666 4.303867 2.507973 3.979837 15 C 2.399520 1.392847 2.165107 3.399283 2.490937 16 H 3.402818 2.175824 2.510185 4.314483 3.468951 17 C 2.919696 2.168886 2.573298 3.672705 2.755527 18 H 3.671120 2.420255 2.490018 4.461804 2.755264 19 C 2.197520 2.953417 3.703525 2.587862 3.136601 20 H 2.488470 3.681244 4.458149 2.573000 3.434166 21 C 2.830358 3.822752 4.528962 2.934148 4.349401 22 C 3.737295 2.865178 3.028068 4.417763 3.934373 23 O 3.641471 3.718287 4.152435 4.025390 4.676952 6 7 8 9 10 6 H 0.000000 7 H 1.801235 0.000000 8 C 2.169115 2.173642 0.000000 9 H 2.265989 2.897736 1.123563 0.000000 10 H 2.895447 2.273261 1.125152 1.798246 0.000000 11 O 4.794869 5.512241 5.336260 5.716177 6.331969 12 O 5.735101 6.360894 4.677050 4.756589 5.491391 13 C 3.821812 3.475071 2.488110 3.383204 2.985264 14 H 4.920621 4.504279 3.468549 4.306555 3.822965 15 C 3.386926 2.981173 2.885730 3.827007 3.475394 16 H 4.311474 3.808997 3.980519 4.927860 4.498078 17 C 2.751250 3.819141 3.122528 3.286056 4.220649 18 H 2.337960 3.745719 3.446052 3.444345 4.520250 19 C 3.279473 4.238160 2.772310 2.749036 3.839599 20 H 3.392628 4.513412 2.776439 2.329896 3.775379 21 C 4.659289 5.386584 3.905716 4.033021 4.852466 22 C 4.097906 4.882606 4.326968 4.652653 5.357493 23 O 5.006792 5.645658 4.645951 4.965706 5.608749 11 12 13 14 15 11 O 0.000000 12 O 4.403008 0.000000 13 C 4.267619 3.550146 0.000000 14 H 4.682005 3.408183 1.101173 0.000000 15 C 3.509237 4.360390 1.397873 2.169398 0.000000 16 H 3.389109 4.822043 2.174905 2.507202 1.102111 17 C 2.486105 3.564365 3.035777 3.847661 2.700067 18 H 2.866049 4.554476 3.910705 4.820867 3.379511 19 C 3.510715 2.521202 2.741874 3.408864 3.091557 20 H 4.496432 2.913325 3.449253 4.120075 3.965389 21 C 3.404955 1.218797 2.926502 3.118429 3.463416 22 C 1.219761 3.377074 3.353151 3.836003 2.884545 23 O 2.243351 2.204010 3.219039 3.333593 3.269187 16 17 18 19 20 16 H 0.000000 17 C 3.382695 0.000000 18 H 4.047831 1.091740 0.000000 19 C 3.920615 1.419136 2.260506 0.000000 20 H 4.891683 2.257385 2.755407 1.092508 0.000000 21 C 4.000385 2.350925 3.360037 1.474482 2.196826 22 C 3.098072 1.493330 2.235437 2.309270 3.326999 23 O 3.440604 2.384324 3.358472 2.353741 3.327362 21 22 23 21 C 0.000000 22 C 2.274931 0.000000 23 O 1.424180 1.409099 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 1.260975 1.374891 -0.320307 2 6 0 1.374085 -1.341698 -0.257108 3 1 0 1.274510 -2.432349 -0.130744 4 1 0 1.068027 2.457571 -0.244695 5 6 0 2.449096 -0.680086 0.533943 6 1 0 2.410638 -1.027102 1.601481 7 1 0 3.435549 -1.031007 0.120268 8 6 0 2.390469 0.837901 0.494045 9 1 0 2.325379 1.236513 1.542503 10 1 0 3.349487 1.239937 0.064370 11 8 0 -1.941495 -2.237762 -0.006005 12 8 0 -2.062647 2.163430 -0.042174 13 6 0 0.836446 0.666539 -1.441501 14 1 0 0.322049 1.179117 -2.269294 15 6 0 0.897247 -0.729738 -1.413894 16 1 0 0.450062 -1.324457 -2.226903 17 6 0 -0.262074 -0.721811 1.024605 18 1 0 0.109682 -1.387361 1.806101 19 6 0 -0.323260 0.695887 1.042868 20 1 0 0.017596 1.366352 1.835249 21 6 0 -1.497621 1.127430 0.262647 22 6 0 -1.444720 -1.146442 0.217715 23 8 0 -2.101713 -0.022475 -0.321373 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2629779 0.8454784 0.6461003 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 467.8052752642 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 0.004101 -0.001304 -0.027989 Ang= 3.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480475334022E-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 -0.000078303 0.001797899 0.001175828 2 6 0.000539812 -0.000179152 -0.001233404 3 1 0.000519652 -0.000311082 -0.000048128 4 1 0.000740251 0.000654806 0.000133209 5 6 0.002604147 0.001567759 -0.000540773 6 1 -0.000088201 0.000690012 -0.000314613 7 1 -0.000248712 -0.000447527 0.000123661 8 6 0.003704495 -0.003481177 -0.001768237 9 1 -0.000146334 -0.000488906 -0.000184546 10 1 -0.000859293 0.000079199 -0.000575003 11 8 -0.002672743 0.003048115 -0.003682078 12 8 0.002865298 -0.008129721 0.005146994 13 6 -0.000729409 -0.001311878 -0.001248320 14 1 0.000431401 -0.000036285 -0.000119604 15 6 -0.000670483 -0.000633533 0.000089666 16 1 0.001459519 -0.000811904 -0.000065313 17 6 -0.000737184 -0.016868771 -0.009293856 18 1 -0.001100588 -0.001870941 0.003478842 19 6 0.004187264 0.004543493 0.010732816 20 1 -0.001935905 0.002816837 0.006092782 21 6 -0.014860019 0.012096306 -0.015391721 22 6 -0.002650769 0.001453779 -0.001863148 23 8 0.009726105 0.005822671 0.009354946 ------------------------------------------------------------------- Cartesian Forces: Max 0.016868771 RMS 0.004830680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010681871 RMS 0.002233610 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 --- -0.04488 0.00020 0.00237 0.00482 0.00825 Eigenvalues --- 0.01241 0.01470 0.01551 0.02088 0.02146 Eigenvalues --- 0.02559 0.02666 0.02903 0.03073 0.03155 Eigenvalues --- 0.03527 0.03930 0.04140 0.04187 0.04782 Eigenvalues --- 0.04937 0.04979 0.05777 0.06395 0.06692 Eigenvalues --- 0.07293 0.07423 0.07648 0.07784 0.09730 Eigenvalues --- 0.10460 0.10933 0.11241 0.11371 0.11841 Eigenvalues --- 0.13294 0.16029 0.17294 0.20337 0.25333 Eigenvalues --- 0.28883 0.30499 0.32130 0.32137 0.32486 Eigenvalues --- 0.32694 0.33378 0.35697 0.36112 0.37181 Eigenvalues --- 0.39036 0.40356 0.40782 0.41121 0.43076 Eigenvalues --- 0.47418 0.48936 0.50985 0.67626 0.74625 Eigenvalues --- 0.95881 1.16712 1.29327 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D36 D4 1 -0.50889 -0.48350 -0.16059 -0.15732 -0.15183 D13 D37 D6 D12 D30 1 0.15094 -0.14778 -0.14709 0.14577 0.14473 RFO step: Lambda0=1.075929524D-05 Lambda=-5.75740164D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03563227 RMS(Int)= 0.00135627 Iteration 2 RMS(Cart)= 0.00119224 RMS(Int)= 0.00033596 Iteration 3 RMS(Cart)= 0.00000325 RMS(Int)= 0.00033595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08311 -0.00061 0.00000 -0.00032 -0.00032 2.08279 R2 2.82024 -0.00316 0.00000 -0.00890 -0.00881 2.81143 R3 2.63145 -0.00018 0.00000 -0.00172 -0.00169 2.62976 R4 4.15271 -0.00478 0.00000 -0.04698 -0.04710 4.10561 R5 2.08334 -0.00020 0.00000 -0.00028 -0.00028 2.08305 R6 2.81508 -0.00033 0.00000 -0.00142 -0.00152 2.81356 R7 2.63210 0.00054 0.00000 -0.00110 -0.00115 2.63095 R8 4.09860 -0.00296 0.00000 -0.00264 -0.00250 4.09610 R9 2.12250 0.00002 0.00000 0.00003 0.00003 2.12253 R10 2.12740 0.00006 0.00000 -0.00007 -0.00007 2.12733 R11 2.87171 0.00047 0.00000 0.00552 0.00550 2.87721 R12 2.12323 0.00001 0.00000 -0.00007 -0.00007 2.12316 R13 2.12623 0.00015 0.00000 0.00092 0.00092 2.12715 R14 2.30501 0.00444 0.00000 0.00172 0.00172 2.30673 R15 2.30319 0.00438 0.00000 0.00375 0.00375 2.30694 R16 2.08091 -0.00015 0.00000 -0.00023 -0.00023 2.08068 R17 2.64160 -0.00005 0.00000 0.00183 0.00182 2.64341 R18 2.08269 -0.00115 0.00000 -0.00283 -0.00283 2.07985 R19 2.06309 0.00001 0.00000 0.00348 0.00348 2.06657 R20 2.68178 -0.00991 0.00000 -0.00463 -0.00448 2.67729 R21 2.82198 0.00292 0.00000 0.01290 0.01287 2.83485 R22 2.06454 0.00077 0.00000 0.00027 0.00027 2.06481 R23 2.78637 0.00512 0.00000 0.04957 0.04966 2.83602 R24 2.69131 -0.00267 0.00000 -0.03483 -0.03487 2.65644 R25 2.66281 -0.00731 0.00000 -0.02048 -0.02062 2.64219 A1 2.03582 -0.00140 0.00000 -0.00774 -0.00791 2.02790 A2 2.09611 -0.00072 0.00000 -0.00522 -0.00538 2.09074 A3 1.70595 0.00135 0.00000 0.01056 0.01047 1.71641 A4 2.07950 0.00269 0.00000 0.02481 0.02464 2.10414 A5 1.66689 -0.00227 0.00000 -0.04726 -0.04722 1.61967 A6 1.69360 -0.00049 0.00000 0.00639 0.00675 1.70036 A7 2.03051 -0.00095 0.00000 -0.00756 -0.00795 2.02256 A8 2.09316 0.00046 0.00000 0.00059 0.00051 2.09367 A9 1.71821 0.00013 0.00000 -0.00061 -0.00088 1.71733 A10 2.08626 0.00086 0.00000 0.02131 0.02101 2.10728 A11 1.67463 -0.00106 0.00000 -0.04629 -0.04643 1.62820 A12 1.67797 0.00002 0.00000 0.01080 0.01133 1.68930 A13 1.92068 -0.00058 0.00000 -0.00552 -0.00541 1.91527 A14 1.87419 0.00051 0.00000 0.00537 0.00553 1.87972 A15 1.98435 -0.00028 0.00000 -0.00048 -0.00091 1.98344 A16 1.85766 0.00001 0.00000 0.00027 0.00021 1.85788 A17 1.90949 0.00068 0.00000 0.00392 0.00401 1.91350 A18 1.91297 -0.00033 0.00000 -0.00355 -0.00339 1.90958 A19 1.98553 -0.00067 0.00000 -0.00172 -0.00195 1.98358 A20 1.91526 0.00015 0.00000 0.00019 0.00029 1.91555 A21 1.88402 -0.00044 0.00000 -0.00112 -0.00108 1.88294 A22 1.90935 0.00040 0.00000 0.00066 0.00063 1.90998 A23 1.91142 0.00048 0.00000 0.00104 0.00121 1.91262 A24 1.85351 0.00013 0.00000 0.00113 0.00109 1.85461 A25 2.10703 0.00049 0.00000 0.00118 0.00129 2.10832 A26 2.07025 -0.00119 0.00000 -0.00525 -0.00556 2.06469 A27 2.09453 0.00064 0.00000 0.00217 0.00227 2.09681 A28 2.06026 -0.00033 0.00000 0.00323 0.00287 2.06313 A29 2.11120 0.00009 0.00000 -0.00241 -0.00223 2.10897 A30 2.10225 0.00017 0.00000 -0.00043 -0.00025 2.10200 A31 1.56270 0.00028 0.00000 -0.00678 -0.00735 1.55535 A32 1.90250 -0.00143 0.00000 -0.02700 -0.02733 1.87516 A33 1.76894 -0.00205 0.00000 -0.00856 -0.00808 1.76086 A34 2.23252 -0.00233 0.00000 -0.02647 -0.02742 2.20510 A35 2.07500 -0.00120 0.00000 0.02237 0.02251 2.09751 A36 1.83058 0.00504 0.00000 0.02886 0.02865 1.85923 A37 1.84378 0.00359 0.00000 0.03014 0.03029 1.87407 A38 1.60617 -0.00245 0.00000 -0.02595 -0.02587 1.58030 A39 1.72694 -0.00148 0.00000 0.00936 0.01016 1.73710 A40 2.22554 -0.00064 0.00000 -0.00907 -0.00888 2.21666 A41 1.89643 -0.00335 0.00000 -0.03674 -0.03690 1.85952 A42 2.04055 0.00436 0.00000 0.04218 0.04205 2.08260 A43 2.41939 -0.00985 0.00000 -0.08158 -0.08150 2.33789 A44 1.96830 0.01068 0.00000 0.07138 0.07129 2.03959 A45 1.89496 -0.00078 0.00000 0.00947 0.00920 1.90416 A46 2.31319 0.00467 0.00000 0.03905 0.03918 2.35237 A47 2.04159 -0.00082 0.00000 -0.02026 -0.02015 2.02144 A48 1.92746 -0.00385 0.00000 -0.01759 -0.01820 1.90926 A49 1.86438 0.00325 0.00000 0.02417 0.02361 1.88799 D1 2.96526 -0.00060 0.00000 -0.00821 -0.00822 2.95705 D2 0.81988 -0.00075 0.00000 -0.00799 -0.00787 0.81201 D3 -1.19290 -0.00074 0.00000 -0.00881 -0.00873 -1.20163 D4 -0.57341 0.00071 0.00000 0.02161 0.02174 -0.55166 D5 -2.71879 0.00055 0.00000 0.02183 0.02209 -2.69670 D6 1.55161 0.00056 0.00000 0.02101 0.02123 1.57284 D7 1.19331 -0.00064 0.00000 0.00646 0.00590 1.19920 D8 -0.95208 -0.00079 0.00000 0.00669 0.00624 -0.94584 D9 -2.96486 -0.00079 0.00000 0.00587 0.00538 -2.95948 D10 0.01916 0.00012 0.00000 -0.01843 -0.01837 0.00079 D11 -2.96095 0.00056 0.00000 -0.00524 -0.00514 -2.96608 D12 -2.71143 -0.00111 0.00000 -0.04905 -0.04916 -2.76059 D13 0.59165 -0.00067 0.00000 -0.03586 -0.03593 0.55572 D14 1.82046 0.00122 0.00000 -0.00329 -0.00321 1.81725 D15 -1.15965 0.00166 0.00000 0.00990 0.01003 -1.14962 D16 3.09788 -0.00081 0.00000 -0.01041 -0.01025 3.08764 D17 -0.91652 -0.00146 0.00000 -0.02195 -0.02194 -0.93846 D18 1.13689 0.00233 0.00000 0.01711 0.01699 1.15388 D19 -1.12774 -0.00246 0.00000 -0.02611 -0.02601 -1.15375 D20 1.14104 -0.00311 0.00000 -0.03765 -0.03770 1.10334 D21 -3.08873 0.00067 0.00000 0.00141 0.00123 -3.08751 D22 0.97234 -0.00025 0.00000 -0.00894 -0.00880 0.96354 D23 -3.04206 -0.00090 0.00000 -0.02048 -0.02049 -3.06255 D24 -0.98865 0.00288 0.00000 0.01858 0.01844 -0.97022 D25 -0.82740 0.00075 0.00000 -0.01079 -0.01093 -0.83834 D26 1.18772 0.00074 0.00000 -0.01038 -0.01046 1.17726 D27 -2.97624 0.00051 0.00000 -0.01137 -0.01141 -2.98765 D28 2.71596 -0.00029 0.00000 -0.04812 -0.04829 2.66767 D29 -1.55211 -0.00030 0.00000 -0.04770 -0.04781 -1.59992 D30 0.56712 -0.00054 0.00000 -0.04870 -0.04877 0.51835 D31 0.96149 0.00014 0.00000 -0.03767 -0.03742 0.92407 D32 2.97661 0.00012 0.00000 -0.03725 -0.03694 2.93966 D33 -1.18735 -0.00011 0.00000 -0.03825 -0.03790 -1.22525 D34 2.95726 0.00016 0.00000 0.00159 0.00154 2.95880 D35 -0.03745 0.00062 0.00000 -0.00139 -0.00143 -0.03888 D36 -0.60063 0.00091 0.00000 0.03862 0.03873 -0.56190 D37 2.68785 0.00137 0.00000 0.03564 0.03575 2.72359 D38 1.15193 -0.00013 0.00000 -0.00450 -0.00458 1.14735 D39 -1.84278 0.00033 0.00000 -0.00748 -0.00755 -1.85034 D40 0.84947 0.00098 0.00000 0.03497 0.03511 0.88458 D41 3.12408 -0.00184 0.00000 -0.00463 -0.00456 3.11952 D42 -1.23473 0.00236 0.00000 0.01446 0.01448 -1.22024 D43 -1.20661 0.00217 0.00000 0.05319 0.05307 -1.15354 D44 1.06801 -0.00065 0.00000 0.01359 0.01340 1.08141 D45 2.99238 0.00355 0.00000 0.03268 0.03245 3.02483 D46 2.97096 0.00149 0.00000 0.03804 0.03821 3.00917 D47 -1.03761 -0.00133 0.00000 -0.00156 -0.00146 -1.03907 D48 0.88677 0.00287 0.00000 0.01753 0.01758 0.90435 D49 0.00839 -0.00055 0.00000 0.01635 0.01630 0.02469 D50 2.15701 -0.00052 0.00000 0.01587 0.01578 2.17278 D51 -2.10136 0.00013 0.00000 0.01819 0.01813 -2.08323 D52 -2.14655 -0.00010 0.00000 0.02091 0.02096 -2.12560 D53 0.00206 -0.00008 0.00000 0.02043 0.02044 0.02250 D54 2.02688 0.00057 0.00000 0.02275 0.02279 2.04967 D55 2.10586 -0.00031 0.00000 0.02037 0.02035 2.12621 D56 -2.02871 -0.00029 0.00000 0.01989 0.01983 -2.00888 D57 -0.00389 0.00036 0.00000 0.02221 0.02218 0.01829 D58 0.00678 0.00031 0.00000 0.00604 0.00600 0.01279 D59 3.00228 -0.00015 0.00000 0.00883 0.00879 3.01107 D60 -2.97451 0.00076 0.00000 0.01922 0.01924 -2.95527 D61 0.02098 0.00029 0.00000 0.02201 0.02203 0.04301 D62 0.03518 0.00117 0.00000 0.00824 0.00804 0.04321 D63 -1.79993 0.00169 0.00000 0.02167 0.02140 -1.77853 D64 1.87415 -0.00025 0.00000 0.01754 0.01729 1.89144 D65 1.86631 -0.00104 0.00000 -0.04034 -0.03969 1.82662 D66 0.03121 -0.00052 0.00000 -0.02691 -0.02633 0.00488 D67 -2.57790 -0.00245 0.00000 -0.03103 -0.03044 -2.60833 D68 -1.84763 0.00179 0.00000 0.01551 0.01561 -1.83203 D69 2.60045 0.00230 0.00000 0.02894 0.02897 2.62942 D70 -0.00866 0.00037 0.00000 0.02481 0.02486 0.01620 D71 1.30474 -0.00076 0.00000 -0.06070 -0.06094 1.24380 D72 -1.88608 -0.00091 0.00000 -0.03008 -0.02945 -1.91553 D73 -0.36758 0.00040 0.00000 -0.05361 -0.05322 -0.42081 D74 2.72478 0.00025 0.00000 -0.02299 -0.02173 2.70304 D75 -2.99935 -0.00140 0.00000 -0.08365 -0.08438 -3.08373 D76 0.09301 -0.00156 0.00000 -0.05303 -0.05290 0.04011 D77 -1.25910 0.00096 0.00000 0.05990 0.05910 -1.20000 D78 1.84257 0.00330 0.00000 0.03530 0.03526 1.87783 D79 3.10507 -0.00139 0.00000 0.03367 0.03287 3.13795 D80 -0.07644 0.00096 0.00000 0.00907 0.00903 -0.06741 D81 0.43205 -0.00168 0.00000 0.04449 0.04428 0.47633 D82 -2.74947 0.00067 0.00000 0.01989 0.02044 -2.72902 D83 -3.03775 -0.00025 0.00000 -0.06006 -0.06230 -3.10004 D84 0.13247 -0.00148 0.00000 -0.03893 -0.03947 0.09300 D85 2.96032 0.00217 0.00000 0.08513 0.08438 3.04470 D86 -0.14057 0.00211 0.00000 0.05795 0.05767 -0.08290 Item Value Threshold Converged? Maximum Force 0.010682 0.000450 NO RMS Force 0.002234 0.000300 NO Maximum Displacement 0.153667 0.001800 NO RMS Displacement 0.035743 0.001200 NO Predicted change in Energy=-3.215608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753550 -1.306220 0.087778 2 6 0 -1.571140 1.403626 0.026369 3 1 0 -1.357229 2.477961 -0.096599 4 1 0 -1.683676 -2.403310 0.008545 5 6 0 -1.174744 0.807211 1.331703 6 1 0 -0.122400 1.109102 1.582707 7 1 0 -1.833299 1.255671 2.126981 8 6 0 -1.295031 -0.710063 1.371424 9 1 0 -0.306530 -1.155850 1.665456 10 1 0 -2.026731 -1.009716 2.172603 11 8 0 -0.187169 2.033929 -3.048360 12 8 0 -0.414582 -2.382070 -2.807004 13 6 0 -2.618026 -0.606295 -0.748499 14 1 0 -3.236029 -1.135277 -1.490496 15 6 0 -2.530083 0.789526 -0.774659 16 1 0 -3.107893 1.370903 -1.509152 17 6 0 0.165773 0.615229 -1.003143 18 1 0 0.800618 1.264371 -0.393626 19 6 0 0.096297 -0.798041 -0.932024 20 1 0 0.658328 -1.451138 -0.260107 21 6 0 -0.240993 -1.279320 -2.312924 22 6 0 -0.152195 0.987274 -2.421205 23 8 0 -0.452220 -0.168669 -3.148331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716673 0.000000 3 H 3.809343 1.102305 0.000000 4 H 1.102164 3.808640 4.893304 0.000000 5 C 2.519714 1.488871 2.205619 3.509587 0.000000 6 H 3.275552 2.146573 2.493721 4.153625 1.123195 7 H 3.275361 2.122071 2.581655 4.230637 1.125734 8 C 1.487747 2.520534 3.510336 2.208069 1.522553 9 H 2.146053 3.291924 4.172935 2.489586 2.172279 10 H 2.123449 3.261610 4.214428 2.596717 2.175825 11 O 4.842056 3.430250 3.206103 5.592252 4.654578 12 O 3.366014 4.867969 5.644004 3.088424 5.279986 13 C 1.391609 2.395031 3.395176 2.162265 2.899708 14 H 2.172076 3.393930 4.304455 2.502964 3.998370 15 C 2.395611 1.392241 2.164755 3.394704 2.504799 16 H 3.398738 2.172673 2.507132 4.310044 3.482137 17 C 2.926752 2.167563 2.571211 3.681786 2.699138 18 H 3.655607 2.412680 2.493457 4.448071 2.662294 19 C 2.172597 2.923388 3.680062 2.574851 3.052350 20 H 2.441144 3.633494 4.418940 2.542398 3.315744 21 C 2.837591 3.799971 4.502803 2.955318 4.302187 22 C 3.757585 2.859610 3.012980 4.443554 3.893886 23 O 3.668772 3.715214 4.139657 4.059059 4.641669 6 7 8 9 10 6 H 0.000000 7 H 1.801358 0.000000 8 C 2.174641 2.173639 0.000000 9 H 2.273931 2.891273 1.123528 0.000000 10 H 2.909268 2.274087 1.125639 1.799345 0.000000 11 O 4.722953 5.486309 5.318961 5.692890 6.317137 12 O 5.616334 6.292068 4.585854 4.638770 5.410995 13 C 3.821682 3.514412 2.501032 3.387064 3.007527 14 H 4.916960 4.557457 3.484087 4.306090 3.859593 15 C 3.384706 3.020316 2.894787 3.831818 3.489554 16 H 4.305961 3.854780 3.989312 4.930543 4.515704 17 C 2.648315 3.768836 3.086894 3.237470 4.187228 18 H 2.186770 3.645690 3.377209 3.364976 4.444199 19 C 3.163683 4.159156 2.692472 2.652772 3.767063 20 H 3.249666 4.385568 2.650792 2.173922 3.649996 21 C 4.571057 5.354845 3.874206 3.980835 4.835442 22 C 4.005875 4.856350 4.309415 4.617098 5.348357 23 O 4.911639 5.636048 4.629430 4.916126 5.612377 11 12 13 14 15 11 O 0.000000 12 O 4.428432 0.000000 13 C 4.262535 3.499426 0.000000 14 H 4.665442 3.353840 1.101048 0.000000 15 C 3.493923 4.320277 1.398833 2.171555 0.000000 16 H 3.367402 4.798244 2.174368 2.509523 1.100611 17 C 2.513999 3.546058 3.050656 3.856687 2.711129 18 H 2.935227 4.538461 3.913113 4.822442 3.385887 19 C 3.546728 2.507129 2.727269 3.395587 3.072946 20 H 4.542567 2.916240 3.418594 4.096296 3.930815 21 C 3.394315 1.220781 2.924154 3.109240 3.447654 22 C 1.220669 3.401494 3.379013 3.857651 2.899063 23 O 2.220739 2.239880 3.262120 3.381175 3.296964 16 17 18 19 20 16 H 0.000000 17 C 3.397643 0.000000 18 H 4.065982 1.093583 0.000000 19 C 3.912062 1.416762 2.244879 0.000000 20 H 4.869133 2.250464 2.722511 1.092652 0.000000 21 C 3.986082 2.338867 3.352464 1.500759 2.247745 22 C 3.116916 1.500140 2.257368 2.338109 3.357551 23 O 3.479913 2.366061 3.348373 2.368331 3.349609 21 22 23 21 C 0.000000 22 C 2.270915 0.000000 23 O 1.405726 1.398188 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 1.292285 1.347688 -0.349153 2 6 0 1.331489 -1.367675 -0.274474 3 1 0 1.206552 -2.455229 -0.145273 4 1 0 1.130073 2.435632 -0.279652 5 6 0 2.388895 -0.731405 0.558468 6 1 0 2.286823 -1.069852 1.624583 7 1 0 3.384684 -1.112291 0.197072 8 6 0 2.378092 0.790040 0.501402 9 1 0 2.294271 1.202605 1.543073 10 1 0 3.360373 1.159339 0.094213 11 8 0 -1.987552 -2.200565 -0.035985 12 8 0 -1.942316 2.227629 -0.044013 13 6 0 0.839694 0.651105 -1.465624 14 1 0 0.320514 1.173746 -2.283919 15 6 0 0.867060 -0.747031 -1.430951 16 1 0 0.406302 -1.333926 -2.240026 17 6 0 -0.268531 -0.708052 1.030580 18 1 0 0.127538 -1.357409 1.816321 19 6 0 -0.260922 0.708690 1.029036 20 1 0 0.142188 1.365035 1.804021 21 6 0 -1.472323 1.141674 0.256176 22 6 0 -1.471452 -1.129179 0.239345 23 8 0 -2.120762 0.005089 -0.257407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527274 0.8576195 0.6531819 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 468.5397076084 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 0.000621 -0.001407 0.012391 Ang= 1.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502703874560E-01 A.U. after 15 cycles NFock= 14 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 0.001393613 -0.000764153 -0.002174351 2 6 0.001132047 0.000230363 -0.002031202 3 1 -0.000222372 0.000212061 -0.000245444 4 1 0.000275069 -0.000279133 -0.000099839 5 6 -0.000735386 -0.000420184 0.001229643 6 1 -0.000288958 0.000305752 0.000782491 7 1 -0.000271197 -0.000375446 -0.000010857 8 6 0.000588017 0.000410070 0.002235265 9 1 -0.000416688 -0.000386905 0.000781633 10 1 -0.000500751 0.000613793 -0.000192249 11 8 -0.000262752 0.002085459 0.001269727 12 8 0.002227461 0.001656771 -0.001263815 13 6 0.000655660 0.000978794 0.000033181 14 1 -0.000290732 -0.000008915 0.000679474 15 6 -0.000341928 -0.000668389 0.002114045 16 1 0.000852201 -0.000229924 -0.000566715 17 6 -0.000453653 -0.008729213 -0.007433500 18 1 -0.001329171 -0.000535350 -0.000200908 19 6 0.002111980 0.007802347 -0.012463389 20 1 -0.001346196 0.001389997 0.001188281 21 6 -0.007344315 -0.000807751 0.011949683 22 6 0.001959872 0.005037056 0.010274801 23 8 0.002608179 -0.007517100 -0.005855954 ------------------------------------------------------------------- Cartesian Forces: Max 0.012463389 RMS 0.003481077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007577334 RMS 0.001494931 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04490 -0.00315 0.00249 0.00397 0.00870 Eigenvalues --- 0.01228 0.01477 0.01555 0.01997 0.02140 Eigenvalues --- 0.02560 0.02763 0.02910 0.03085 0.03275 Eigenvalues --- 0.03572 0.03990 0.04130 0.04191 0.04836 Eigenvalues --- 0.04931 0.05000 0.05595 0.06368 0.06638 Eigenvalues --- 0.07209 0.07420 0.07630 0.07795 0.09729 Eigenvalues --- 0.10378 0.10910 0.11238 0.11371 0.12067 Eigenvalues --- 0.13228 0.16007 0.17271 0.22045 0.25366 Eigenvalues --- 0.28861 0.30478 0.32129 0.32136 0.32495 Eigenvalues --- 0.32741 0.33371 0.35759 0.36154 0.37178 Eigenvalues --- 0.39025 0.40373 0.40784 0.41116 0.43338 Eigenvalues --- 0.47403 0.49125 0.51172 0.67571 0.74592 Eigenvalues --- 0.95907 1.16781 1.29388 Eigenvectors required to have negative eigenvalues: R8 R4 D36 D69 D4 1 -0.50402 -0.48265 -0.15895 -0.15575 -0.15455 D13 D6 D37 D12 D82 1 0.15266 -0.14900 -0.14798 0.14740 0.14613 RFO step: Lambda0=8.240350640D-08 Lambda=-4.37209985D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06732598 RMS(Int)= 0.00290907 Iteration 2 RMS(Cart)= 0.00337983 RMS(Int)= 0.00071749 Iteration 3 RMS(Cart)= 0.00001069 RMS(Int)= 0.00071740 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08279 0.00030 0.00000 -0.00035 -0.00035 2.08243 R2 2.81143 0.00185 0.00000 0.01181 0.01157 2.82300 R3 2.62976 -0.00087 0.00000 -0.00210 -0.00232 2.62744 R4 4.10561 0.00004 0.00000 0.05258 0.05233 4.15794 R5 2.08305 0.00019 0.00000 -0.00003 -0.00003 2.08303 R6 2.81356 0.00129 0.00000 0.00655 0.00683 2.82039 R7 2.63095 -0.00127 0.00000 -0.00602 -0.00630 2.62466 R8 4.09610 0.00063 0.00000 0.06523 0.06579 4.16189 R9 2.12253 -0.00001 0.00000 0.00168 0.00168 2.12421 R10 2.12733 0.00000 0.00000 -0.00203 -0.00203 2.12530 R11 2.87721 -0.00132 0.00000 -0.00574 -0.00571 2.87149 R12 2.12316 -0.00001 0.00000 0.00089 0.00089 2.12405 R13 2.12715 0.00003 0.00000 0.00036 0.00036 2.12751 R14 2.30673 0.00114 0.00000 -0.00310 -0.00310 2.30363 R15 2.30694 -0.00130 0.00000 0.00169 0.00169 2.30863 R16 2.08068 -0.00029 0.00000 0.00382 0.00382 2.08450 R17 2.64341 -0.00119 0.00000 0.00851 0.00797 2.65139 R18 2.07985 -0.00019 0.00000 0.00219 0.00219 2.08204 R19 2.06657 -0.00120 0.00000 -0.00390 -0.00390 2.06268 R20 2.67729 -0.00688 0.00000 -0.01989 -0.01953 2.65776 R21 2.83485 -0.00758 0.00000 -0.04516 -0.04504 2.78981 R22 2.06481 -0.00079 0.00000 0.00180 0.00180 2.06661 R23 2.83602 -0.00713 0.00000 -0.03637 -0.03657 2.79946 R24 2.65644 -0.00011 0.00000 0.03664 0.03664 2.69307 R25 2.64219 0.00709 0.00000 0.01626 0.01646 2.65865 A1 2.02790 -0.00058 0.00000 0.01498 0.01381 2.04171 A2 2.09074 0.00046 0.00000 0.00978 0.00965 2.10039 A3 1.71641 0.00031 0.00000 0.02340 0.02315 1.73956 A4 2.10414 -0.00007 0.00000 -0.02926 -0.02789 2.07625 A5 1.61967 0.00241 0.00000 0.07240 0.06990 1.68957 A6 1.70036 -0.00214 0.00000 -0.08042 -0.07939 1.62096 A7 2.02256 -0.00042 0.00000 0.00766 0.00783 2.03039 A8 2.09367 0.00033 0.00000 0.00227 0.00184 2.09552 A9 1.71733 0.00028 0.00000 0.00196 0.00186 1.71918 A10 2.10728 -0.00010 0.00000 -0.00312 -0.00307 2.10421 A11 1.62820 0.00231 0.00000 0.03744 0.03694 1.66514 A12 1.68930 -0.00196 0.00000 -0.05560 -0.05541 1.63389 A13 1.91527 0.00043 0.00000 -0.00107 -0.00035 1.91492 A14 1.87972 -0.00001 0.00000 0.00615 0.00651 1.88624 A15 1.98344 -0.00016 0.00000 0.00073 -0.00118 1.98226 A16 1.85788 -0.00016 0.00000 -0.00576 -0.00601 1.85186 A17 1.91350 -0.00052 0.00000 -0.00890 -0.00875 1.90475 A18 1.90958 0.00042 0.00000 0.00876 0.00970 1.91929 A19 1.98358 -0.00058 0.00000 0.01857 0.01591 1.99949 A20 1.91555 0.00056 0.00000 -0.00026 0.00045 1.91601 A21 1.88294 -0.00001 0.00000 -0.01043 -0.00956 1.87338 A22 1.90998 -0.00024 0.00000 -0.01151 -0.01090 1.89908 A23 1.91262 0.00044 0.00000 0.00469 0.00568 1.91830 A24 1.85461 -0.00014 0.00000 -0.00229 -0.00270 1.85191 A25 2.10832 -0.00012 0.00000 -0.00042 -0.00002 2.10830 A26 2.06469 -0.00007 0.00000 0.00376 0.00295 2.06765 A27 2.09681 0.00019 0.00000 -0.00204 -0.00167 2.09513 A28 2.06313 0.00017 0.00000 0.01768 0.01685 2.07998 A29 2.10897 -0.00010 0.00000 -0.00633 -0.00595 2.10302 A30 2.10200 -0.00012 0.00000 -0.01223 -0.01177 2.09022 A31 1.55535 0.00001 0.00000 0.04963 0.04964 1.60499 A32 1.87516 0.00033 0.00000 -0.02664 -0.02701 1.84815 A33 1.76086 -0.00132 0.00000 0.00203 0.00312 1.76398 A34 2.20510 -0.00057 0.00000 -0.00716 -0.00665 2.19845 A35 2.09751 -0.00115 0.00000 -0.03819 -0.03825 2.05926 A36 1.85923 0.00206 0.00000 0.02791 0.02714 1.88638 A37 1.87407 0.00088 0.00000 0.03664 0.03586 1.90993 A38 1.58030 -0.00042 0.00000 -0.06298 -0.06257 1.51772 A39 1.73710 -0.00195 0.00000 0.00792 0.00845 1.74554 A40 2.21666 -0.00148 0.00000 -0.04023 -0.04000 2.17666 A41 1.85952 0.00236 0.00000 -0.01282 -0.01355 1.84597 A42 2.08260 -0.00022 0.00000 0.06984 0.07025 2.15285 A43 2.33789 0.00161 0.00000 0.01434 0.01521 2.35309 A44 2.03959 -0.00168 0.00000 -0.03613 -0.03517 2.00442 A45 1.90416 0.00020 0.00000 0.02071 0.01873 1.92289 A46 2.35237 -0.00164 0.00000 -0.02540 -0.02574 2.32663 A47 2.02144 0.00304 0.00000 0.02192 0.02159 2.04303 A48 1.90926 -0.00140 0.00000 0.00471 0.00212 1.91139 A49 1.88799 -0.00304 0.00000 -0.02865 -0.03097 1.85702 D1 2.95705 -0.00023 0.00000 -0.05324 -0.05346 2.90359 D2 0.81201 0.00007 0.00000 -0.05125 -0.05093 0.76108 D3 -1.20163 -0.00005 0.00000 -0.04266 -0.04275 -1.24438 D4 -0.55166 -0.00068 0.00000 -0.06383 -0.06369 -0.61535 D5 -2.69670 -0.00038 0.00000 -0.06184 -0.06116 -2.75787 D6 1.57284 -0.00050 0.00000 -0.05325 -0.05298 1.51986 D7 1.19920 -0.00173 0.00000 -0.11858 -0.11968 1.07952 D8 -0.94584 -0.00143 0.00000 -0.11659 -0.11715 -1.06299 D9 -2.95948 -0.00155 0.00000 -0.10800 -0.10898 -3.06845 D10 0.00079 0.00027 0.00000 -0.01315 -0.01309 -0.01230 D11 -2.96608 0.00026 0.00000 -0.02134 -0.02134 -2.98742 D12 -2.76059 0.00095 0.00000 -0.00285 -0.00299 -2.76359 D13 0.55572 0.00095 0.00000 -0.01104 -0.01124 0.54448 D14 1.81725 -0.00057 0.00000 -0.03279 -0.03257 1.78468 D15 -1.14962 -0.00057 0.00000 -0.04098 -0.04081 -1.19044 D16 3.08764 0.00094 0.00000 0.01591 0.01566 3.10330 D17 -0.93846 -0.00060 0.00000 -0.04373 -0.04454 -0.98301 D18 1.15388 -0.00112 0.00000 0.01579 0.01586 1.16974 D19 -1.15375 0.00085 0.00000 0.04793 0.04969 -1.10406 D20 1.10334 -0.00069 0.00000 -0.01171 -0.01051 1.09282 D21 -3.08751 -0.00121 0.00000 0.04781 0.04989 -3.03761 D22 0.96354 0.00093 0.00000 0.02038 0.02016 0.98371 D23 -3.06255 -0.00061 0.00000 -0.03927 -0.04005 -3.10260 D24 -0.97022 -0.00113 0.00000 0.02025 0.02036 -0.94985 D25 -0.83834 -0.00014 0.00000 -0.08332 -0.08338 -0.92171 D26 1.17726 -0.00011 0.00000 -0.08732 -0.08711 1.09015 D27 -2.98765 0.00032 0.00000 -0.07142 -0.07089 -3.05855 D28 2.66767 0.00037 0.00000 -0.10386 -0.10384 2.56383 D29 -1.59992 0.00040 0.00000 -0.10787 -0.10757 -1.70749 D30 0.51835 0.00083 0.00000 -0.09196 -0.09135 0.42700 D31 0.92407 0.00127 0.00000 -0.06102 -0.06082 0.86325 D32 2.93966 0.00131 0.00000 -0.06503 -0.06456 2.87511 D33 -1.22525 0.00173 0.00000 -0.04912 -0.04834 -1.27358 D34 2.95880 -0.00020 0.00000 -0.00507 -0.00462 2.95419 D35 -0.03888 0.00024 0.00000 0.00278 0.00305 -0.03583 D36 -0.56190 -0.00089 0.00000 0.01735 0.01778 -0.54412 D37 2.72359 -0.00045 0.00000 0.02520 0.02545 2.74904 D38 1.14735 0.00060 0.00000 0.02664 0.02678 1.17413 D39 -1.85034 0.00105 0.00000 0.03448 0.03445 -1.81589 D40 0.88458 0.00022 0.00000 -0.00714 -0.00699 0.87759 D41 3.11952 -0.00031 0.00000 -0.00164 -0.00153 3.11799 D42 -1.22024 0.00152 0.00000 0.02109 0.02052 -1.19972 D43 -1.15354 0.00016 0.00000 -0.02250 -0.02292 -1.17646 D44 1.08141 -0.00036 0.00000 -0.01701 -0.01747 1.06394 D45 3.02483 0.00146 0.00000 0.00573 0.00459 3.02941 D46 3.00917 0.00014 0.00000 -0.01808 -0.01745 2.99172 D47 -1.03907 -0.00039 0.00000 -0.01258 -0.01200 -1.05107 D48 0.90435 0.00144 0.00000 0.01015 0.01006 0.91441 D49 0.02469 -0.00013 0.00000 0.10688 0.10718 0.13187 D50 2.17278 0.00001 0.00000 0.11100 0.11072 2.28350 D51 -2.08323 -0.00004 0.00000 0.10435 0.10446 -1.97877 D52 -2.12560 -0.00019 0.00000 0.11448 0.11502 -2.01057 D53 0.02250 -0.00005 0.00000 0.11860 0.11856 0.14106 D54 2.04967 -0.00010 0.00000 0.11195 0.11230 2.16197 D55 2.12621 0.00005 0.00000 0.12148 0.12176 2.24797 D56 -2.00888 0.00019 0.00000 0.12560 0.12530 -1.88359 D57 0.01829 0.00014 0.00000 0.11895 0.11904 0.13733 D58 0.01279 -0.00007 0.00000 0.02896 0.02902 0.04181 D59 3.01107 -0.00051 0.00000 0.02164 0.02189 3.03296 D60 -2.95527 -0.00005 0.00000 0.02067 0.02067 -2.93461 D61 0.04301 -0.00048 0.00000 0.01334 0.01353 0.05654 D62 0.04321 -0.00032 0.00000 0.00032 0.00073 0.04394 D63 -1.77853 0.00026 0.00000 0.07495 0.07480 -1.70373 D64 1.89144 -0.00119 0.00000 0.01852 0.01874 1.91018 D65 1.82662 -0.00030 0.00000 0.04109 0.04128 1.86790 D66 0.00488 0.00028 0.00000 0.11572 0.11535 0.12023 D67 -2.60833 -0.00117 0.00000 0.05929 0.05929 -2.54905 D68 -1.83203 0.00016 0.00000 -0.00285 -0.00260 -1.83463 D69 2.62942 0.00074 0.00000 0.07178 0.07147 2.70089 D70 0.01620 -0.00070 0.00000 0.01536 0.01541 0.03161 D71 1.24380 -0.00062 0.00000 -0.15981 -0.15985 1.08396 D72 -1.91553 -0.00088 0.00000 -0.06646 -0.06752 -1.98305 D73 -0.42081 0.00045 0.00000 -0.21027 -0.20993 -0.63074 D74 2.70304 0.00019 0.00000 -0.11692 -0.11760 2.58544 D75 -3.08373 -0.00011 0.00000 -0.17898 -0.17925 3.02020 D76 0.04011 -0.00037 0.00000 -0.08562 -0.08692 -0.04680 D77 -1.20000 -0.00037 0.00000 0.12159 0.12177 -1.07823 D78 1.87783 0.00236 0.00000 0.09812 0.09835 1.97618 D79 3.13795 -0.00128 0.00000 0.08260 0.08375 -3.06149 D80 -0.06741 0.00145 0.00000 0.05914 0.06034 -0.00707 D81 0.47633 -0.00205 0.00000 0.06849 0.06796 0.54429 D82 -2.72902 0.00068 0.00000 0.04503 0.04454 -2.68448 D83 -3.10004 0.00036 0.00000 -0.13207 -0.13113 3.05202 D84 0.09300 -0.00197 0.00000 -0.11480 -0.11446 -0.02147 D85 3.04470 0.00127 0.00000 0.19888 0.19890 -3.03959 D86 -0.08290 0.00153 0.00000 0.12577 0.12398 0.04107 Item Value Threshold Converged? Maximum Force 0.007577 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.287896 0.001800 NO RMS Displacement 0.066943 0.001200 NO Predicted change in Energy=-3.124724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728598 -1.340225 0.118935 2 6 0 -1.555221 1.396565 0.043145 3 1 0 -1.358163 2.473821 -0.082273 4 1 0 -1.653180 -2.437993 0.059200 5 6 0 -1.166037 0.800675 1.354998 6 1 0 -0.091761 1.044630 1.578562 7 1 0 -1.773251 1.300328 2.159047 8 6 0 -1.358661 -0.705214 1.419531 9 1 0 -0.417998 -1.174148 1.817804 10 1 0 -2.170040 -0.956637 2.158407 11 8 0 -0.338536 2.083730 -2.988967 12 8 0 -0.527024 -2.340319 -2.822551 13 6 0 -2.549404 -0.643651 -0.760967 14 1 0 -3.126202 -1.175482 -1.536351 15 6 0 -2.475376 0.757348 -0.777698 16 1 0 -3.038392 1.325751 -1.535210 17 6 0 0.182503 0.616777 -1.062617 18 1 0 0.870652 1.255505 -0.505934 19 6 0 0.099551 -0.784274 -0.971962 20 1 0 0.647071 -1.395056 -0.248680 21 6 0 -0.257864 -1.255070 -2.330336 22 6 0 -0.161816 1.007741 -2.443946 23 8 0 -0.394759 -0.145967 -3.214699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.743323 0.000000 3 H 3.837272 1.102290 0.000000 4 H 1.101976 3.835843 4.922700 0.000000 5 C 2.535307 1.492484 2.214064 3.522126 0.000000 6 H 3.239950 2.150135 2.530758 4.107938 1.124083 7 H 3.337150 2.129281 2.563767 4.289384 1.124658 8 C 1.493869 2.520029 3.515918 2.222559 1.519529 9 H 2.152071 3.324343 4.219228 2.493123 2.161869 10 H 2.121664 3.223336 4.177061 2.620731 2.177530 11 O 4.828540 3.338596 3.104944 5.609420 4.604456 12 O 3.331113 4.820136 5.601417 3.095522 5.265558 13 C 1.390383 2.407795 3.405630 2.166923 2.911544 14 H 2.172649 3.402677 4.307867 2.511873 4.013395 15 C 2.400300 1.388908 2.162883 3.403911 2.502926 16 H 3.399880 2.167029 2.500452 4.315869 3.483492 17 C 2.979636 2.202377 2.604484 3.736285 2.774390 18 H 3.726174 2.491233 2.575150 4.508994 2.796075 19 C 2.200289 2.919721 3.678540 2.621097 3.086830 20 H 2.404569 3.567688 4.360833 2.544339 3.268084 21 C 2.858189 3.787838 4.491000 3.009335 4.316544 22 C 3.812625 2.877218 3.026241 4.512537 3.934884 23 O 3.783979 3.786769 4.195656 4.189919 4.730024 6 7 8 9 10 6 H 0.000000 7 H 1.797151 0.000000 8 C 2.166167 2.177375 0.000000 9 H 2.255359 2.841864 1.123996 0.000000 10 H 2.942878 2.291579 1.125827 1.798046 0.000000 11 O 4.690730 5.401312 5.315422 5.807334 6.252495 12 O 5.569302 6.294737 4.621737 4.785889 5.424392 13 C 3.789946 3.592763 2.485202 3.387385 2.960510 14 H 4.882562 4.649309 3.476002 4.311000 3.822744 15 C 3.363943 3.067943 2.865999 3.834072 3.413457 16 H 4.296188 3.904966 3.959394 4.935449 4.427882 17 C 2.689629 3.830317 3.206853 3.444537 4.287783 18 H 2.305608 3.754244 3.538597 3.600499 4.608480 19 C 3.144306 4.201924 2.802120 2.864028 3.870396 20 H 3.136359 4.349735 2.698476 2.335279 3.731272 21 C 4.538248 5.383402 3.946594 4.152018 4.888179 22 C 4.023287 4.885680 4.392392 4.794662 5.391976 23 O 4.948199 5.733162 4.766335 5.136514 5.716562 11 12 13 14 15 11 O 0.000000 12 O 4.431189 0.000000 13 C 4.158188 3.349453 0.000000 14 H 4.528094 3.125201 1.103069 0.000000 15 C 3.348893 4.192021 1.403053 2.175997 0.000000 16 H 3.158665 4.626477 2.171890 2.502775 1.101768 17 C 2.476743 3.513576 3.023737 3.792643 2.676800 18 H 2.883322 4.500018 3.920282 4.790229 3.393805 19 C 3.533507 2.497710 2.661063 3.298039 3.007421 20 H 4.536799 2.982756 3.323326 3.992980 3.829148 21 C 3.404099 1.221675 2.843925 2.977265 3.373110 22 C 1.219028 3.389134 3.355606 3.791804 2.862104 23 O 2.241799 2.233038 3.303178 3.367125 3.329252 16 17 18 19 20 16 H 0.000000 17 C 3.331689 0.000000 18 H 4.042890 1.091521 0.000000 19 C 3.823106 1.406428 2.229905 0.000000 20 H 4.758212 2.219411 2.672385 1.093604 0.000000 21 C 3.876106 2.303225 3.302269 1.481410 2.274158 22 C 3.033417 1.476306 2.209812 2.333745 3.353643 23 O 3.460554 2.355093 3.301938 2.383620 3.382735 21 22 23 21 C 0.000000 22 C 2.267696 0.000000 23 O 1.425113 1.406898 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 1.333784 1.362288 -0.316469 2 6 0 1.305759 -1.380740 -0.287621 3 1 0 1.163180 -2.468930 -0.184871 4 1 0 1.213501 2.453390 -0.219616 5 6 0 2.403072 -0.777230 0.524283 6 1 0 2.281756 -1.069772 1.602831 7 1 0 3.376082 -1.228648 0.186158 8 6 0 2.471065 0.737439 0.423665 9 1 0 2.532003 1.167137 1.460494 10 1 0 3.420162 1.044806 -0.098088 11 8 0 -1.928983 -2.192345 -0.132811 12 8 0 -1.871303 2.238136 -0.078529 13 6 0 0.786678 0.689030 -1.403006 14 1 0 0.216505 1.232389 -2.175291 15 6 0 0.797923 -0.713956 -1.395126 16 1 0 0.280074 -1.269514 -2.193300 17 6 0 -0.323014 -0.712555 1.035668 18 1 0 0.008407 -1.372881 1.839128 19 6 0 -0.261392 0.692504 1.042970 20 1 0 0.227431 1.290423 1.817253 21 6 0 -1.451454 1.151524 0.289559 22 6 0 -1.507831 -1.115166 0.252348 23 8 0 -2.205544 0.032056 -0.167701 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673846 0.8586427 0.6488585 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 468.5979998886 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.007042 -0.005555 0.006769 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) = -0.485564222860E-01 A.U. after 15 cycles NFock= 14 Conv=0.94D-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 -0.008828755 0.007555563 0.000916325 2 6 -0.005103795 -0.002643331 0.001146887 3 1 0.000595158 -0.000548979 -0.000074640 4 1 0.001687651 0.001035687 -0.000153271 5 6 0.002165208 0.001247010 -0.005016880 6 1 -0.000168188 0.000985049 -0.000280986 7 1 -0.001212200 -0.000697134 -0.000422920 8 6 0.004170993 -0.005378511 -0.001238825 9 1 -0.000302862 -0.000897194 -0.000364982 10 1 -0.000660001 0.000826407 -0.000593119 11 8 0.002280773 0.004484647 -0.006394622 12 8 0.004425423 0.000519765 0.000234399 13 6 0.001385603 -0.003763720 0.003194383 14 1 0.000616824 0.000893090 0.001127765 15 6 -0.000354368 0.003841847 0.002061092 16 1 0.001212832 -0.000288436 -0.000613635 17 6 0.010970580 -0.006294828 0.008892456 18 1 -0.004050909 0.001673647 0.006629262 19 6 0.011317704 0.010715156 -0.002599624 20 1 -0.002279805 -0.002157533 -0.001973713 21 6 -0.012674911 -0.005863381 -0.011177996 22 6 -0.009557770 0.000979136 -0.005415912 23 8 0.004364817 -0.006223957 0.012118557 ------------------------------------------------------------------- Cartesian Forces: Max 0.012674911 RMS 0.004826897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010532102 RMS 0.002143511 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04518 -0.00397 0.00298 0.00586 0.00954 Eigenvalues --- 0.01235 0.01481 0.01567 0.02005 0.02427 Eigenvalues --- 0.02599 0.02842 0.02948 0.03086 0.03395 Eigenvalues --- 0.03568 0.04061 0.04167 0.04296 0.04866 Eigenvalues --- 0.04952 0.04973 0.05540 0.06378 0.06657 Eigenvalues --- 0.07257 0.07418 0.07655 0.07784 0.09784 Eigenvalues --- 0.10587 0.10950 0.11336 0.11369 0.11992 Eigenvalues --- 0.13301 0.16025 0.17304 0.23123 0.25375 Eigenvalues --- 0.28837 0.30466 0.32129 0.32136 0.32511 Eigenvalues --- 0.32867 0.33380 0.35865 0.36211 0.37169 Eigenvalues --- 0.39073 0.40369 0.40811 0.41123 0.43294 Eigenvalues --- 0.47504 0.49226 0.51355 0.67625 0.74703 Eigenvalues --- 0.96108 1.16821 1.29556 Eigenvectors required to have negative eigenvalues: R8 R4 D36 D69 D30 1 -0.50625 -0.48705 -0.16397 -0.16192 0.16073 D29 D37 D13 D28 D12 1 0.15437 -0.15379 0.15370 0.14717 0.14669 RFO step: Lambda0=4.308457596D-04 Lambda=-7.73878146D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.06236155 RMS(Int)= 0.00310439 Iteration 2 RMS(Cart)= 0.00324642 RMS(Int)= 0.00109585 Iteration 3 RMS(Cart)= 0.00001131 RMS(Int)= 0.00109578 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00109578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08243 -0.00091 0.00000 -0.00097 -0.00097 2.08146 R2 2.82300 -0.00427 0.00000 -0.00780 -0.00756 2.81545 R3 2.62744 -0.00416 0.00000 0.00177 0.00226 2.62971 R4 4.15794 0.00326 0.00000 -0.05511 -0.05452 4.10342 R5 2.08303 -0.00042 0.00000 0.00151 0.00151 2.08453 R6 2.82039 -0.00415 0.00000 -0.00948 -0.00971 2.81067 R7 2.62466 -0.00344 0.00000 0.00175 0.00158 2.62623 R8 4.16189 0.00027 0.00000 -0.10480 -0.10562 4.05627 R9 2.12421 0.00000 0.00000 -0.00104 -0.00104 2.12317 R10 2.12530 0.00004 0.00000 0.00029 0.00029 2.12559 R11 2.87149 0.00042 0.00000 0.00416 0.00418 2.87568 R12 2.12405 -0.00001 0.00000 -0.00232 -0.00232 2.12173 R13 2.12751 -0.00010 0.00000 0.00143 0.00143 2.12893 R14 2.30363 0.00649 0.00000 -0.00341 -0.00341 2.30022 R15 2.30863 -0.00153 0.00000 -0.00535 -0.00535 2.30328 R16 2.08450 -0.00155 0.00000 -0.00678 -0.00678 2.07772 R17 2.65139 0.00084 0.00000 -0.02156 -0.02119 2.63020 R18 2.08204 -0.00035 0.00000 -0.00118 -0.00118 2.08086 R19 2.06268 0.00181 0.00000 0.00260 0.00260 2.06528 R20 2.65776 -0.00151 0.00000 0.01867 0.01786 2.67562 R21 2.78981 0.01053 0.00000 0.03205 0.03207 2.82189 R22 2.06661 -0.00124 0.00000 0.00005 0.00005 2.06666 R23 2.79946 0.00567 0.00000 -0.00002 -0.00027 2.79919 R24 2.69307 -0.00890 0.00000 -0.03321 -0.03287 2.66021 R25 2.65865 0.00030 0.00000 0.02500 0.02531 2.68397 A1 2.04171 -0.00119 0.00000 -0.01273 -0.01262 2.02909 A2 2.10039 0.00015 0.00000 0.00651 0.00702 2.10741 A3 1.73956 -0.00113 0.00000 -0.02963 -0.02981 1.70976 A4 2.07625 0.00122 0.00000 0.00493 0.00418 2.08043 A5 1.68957 -0.00163 0.00000 -0.01226 -0.01290 1.67667 A6 1.62096 0.00234 0.00000 0.04530 0.04571 1.66668 A7 2.03039 -0.00004 0.00000 -0.01503 -0.01534 2.01505 A8 2.09552 -0.00045 0.00000 -0.01270 -0.01298 2.08254 A9 1.71918 0.00012 0.00000 0.00471 0.00477 1.72396 A10 2.10421 0.00073 0.00000 0.03809 0.03830 2.14251 A11 1.66514 -0.00316 0.00000 -0.07515 -0.07639 1.58874 A12 1.63389 0.00229 0.00000 0.04011 0.04088 1.67476 A13 1.91492 -0.00071 0.00000 0.00006 0.00041 1.91533 A14 1.88624 -0.00029 0.00000 0.00975 0.01056 1.89680 A15 1.98226 0.00064 0.00000 -0.01905 -0.02105 1.96120 A16 1.85186 0.00040 0.00000 0.00299 0.00266 1.85452 A17 1.90475 0.00085 0.00000 0.01190 0.01225 1.91699 A18 1.91929 -0.00093 0.00000 -0.00430 -0.00345 1.91584 A19 1.99949 -0.00119 0.00000 -0.01136 -0.01334 1.98614 A20 1.91601 -0.00020 0.00000 0.00588 0.00682 1.92283 A21 1.87338 0.00032 0.00000 0.00220 0.00229 1.87567 A22 1.89908 0.00171 0.00000 0.01548 0.01572 1.91480 A23 1.91830 -0.00068 0.00000 -0.01226 -0.01135 1.90695 A24 1.85191 0.00009 0.00000 0.00056 0.00032 1.85222 A25 2.10830 -0.00004 0.00000 -0.00197 -0.00196 2.10635 A26 2.06765 0.00034 0.00000 -0.00400 -0.00423 2.06342 A27 2.09513 -0.00031 0.00000 0.00254 0.00255 2.09768 A28 2.07998 -0.00105 0.00000 -0.01485 -0.01577 2.06420 A29 2.10302 0.00044 0.00000 -0.00067 -0.00037 2.10265 A30 2.09022 0.00056 0.00000 0.01221 0.01251 2.10274 A31 1.60499 -0.00242 0.00000 -0.03172 -0.03083 1.57415 A32 1.84815 0.00173 0.00000 0.03891 0.03873 1.88688 A33 1.76398 0.00041 0.00000 -0.00845 -0.00726 1.75673 A34 2.19845 0.00093 0.00000 -0.00908 -0.00957 2.18888 A35 2.05926 0.00281 0.00000 0.03778 0.03770 2.09696 A36 1.88638 -0.00331 0.00000 -0.02552 -0.02544 1.86093 A37 1.90993 -0.00274 0.00000 -0.04784 -0.04762 1.86231 A38 1.51772 0.00043 0.00000 0.02691 0.02684 1.54456 A39 1.74554 -0.00065 0.00000 -0.01307 -0.01070 1.73485 A40 2.17666 0.00061 0.00000 -0.00497 -0.00502 2.17163 A41 1.84597 0.00402 0.00000 0.05573 0.05509 1.90106 A42 2.15285 -0.00358 0.00000 -0.04017 -0.04021 2.11264 A43 2.35309 0.00149 0.00000 0.07881 0.07845 2.43154 A44 2.00442 0.00270 0.00000 -0.01209 -0.01253 1.99189 A45 1.92289 -0.00403 0.00000 -0.06214 -0.06325 1.85963 A46 2.32663 0.00562 0.00000 0.13328 0.13283 2.45946 A47 2.04303 -0.00125 0.00000 -0.08577 -0.08635 1.95668 A48 1.91139 -0.00425 0.00000 -0.04357 -0.04438 1.86700 A49 1.85702 0.00756 0.00000 0.07281 0.07200 1.92901 D1 2.90359 0.00013 0.00000 -0.07663 -0.07705 2.82654 D2 0.76108 -0.00111 0.00000 -0.09335 -0.09331 0.66777 D3 -1.24438 -0.00129 0.00000 -0.09820 -0.09845 -1.34283 D4 -0.61535 0.00063 0.00000 -0.07885 -0.07947 -0.69482 D5 -2.75787 -0.00060 0.00000 -0.09558 -0.09573 -2.85360 D6 1.51986 -0.00079 0.00000 -0.10043 -0.10088 1.41898 D7 1.07952 0.00264 0.00000 -0.03246 -0.03304 1.04648 D8 -1.06299 0.00140 0.00000 -0.04918 -0.04930 -1.11230 D9 -3.06845 0.00122 0.00000 -0.05403 -0.05445 -3.12290 D10 -0.01230 -0.00007 0.00000 -0.02105 -0.02134 -0.03364 D11 -2.98742 0.00006 0.00000 0.00211 0.00153 -2.98589 D12 -2.76359 -0.00031 0.00000 -0.01451 -0.01446 -2.77805 D13 0.54448 -0.00018 0.00000 0.00866 0.00841 0.55289 D14 1.78468 0.00006 0.00000 -0.02688 -0.02662 1.75806 D15 -1.19044 0.00019 0.00000 -0.00371 -0.00375 -1.19418 D16 3.10330 0.00087 0.00000 0.00336 0.00342 3.10672 D17 -0.98301 0.00118 0.00000 -0.00038 -0.00078 -0.98379 D18 1.16974 -0.00241 0.00000 -0.03717 -0.03755 1.13219 D19 -1.10406 -0.00106 0.00000 -0.01992 -0.01899 -1.12304 D20 1.09282 -0.00074 0.00000 -0.02365 -0.02319 1.06963 D21 -3.03761 -0.00434 0.00000 -0.06044 -0.05996 -3.09757 D22 0.98371 0.00037 0.00000 -0.00894 -0.00878 0.97492 D23 -3.10260 0.00068 0.00000 -0.01268 -0.01299 -3.11559 D24 -0.94985 -0.00292 0.00000 -0.04947 -0.04975 -0.99961 D25 -0.92171 0.00115 0.00000 -0.05318 -0.05361 -0.97532 D26 1.09015 0.00109 0.00000 -0.04424 -0.04434 1.04581 D27 -3.05855 0.00013 0.00000 -0.05529 -0.05507 -3.11361 D28 2.56383 0.00051 0.00000 -0.08255 -0.08369 2.48014 D29 -1.70749 0.00045 0.00000 -0.07360 -0.07442 -1.78192 D30 0.42700 -0.00051 0.00000 -0.08466 -0.08515 0.34185 D31 0.86325 -0.00038 0.00000 -0.09052 -0.08929 0.77396 D32 2.87511 -0.00044 0.00000 -0.08158 -0.08002 2.79509 D33 -1.27358 -0.00141 0.00000 -0.09264 -0.09075 -1.36434 D34 2.95419 0.00026 0.00000 -0.01345 -0.01369 2.94049 D35 -0.03583 0.00067 0.00000 0.01053 0.01033 -0.02550 D36 -0.54412 0.00102 0.00000 0.01707 0.01757 -0.52655 D37 2.74904 0.00143 0.00000 0.04105 0.04160 2.79064 D38 1.17413 -0.00118 0.00000 -0.04085 -0.04118 1.13295 D39 -1.81589 -0.00078 0.00000 -0.01687 -0.01715 -1.83304 D40 0.87759 0.00052 0.00000 0.01771 0.01819 0.89578 D41 3.11799 0.00104 0.00000 0.00605 0.00564 3.12363 D42 -1.19972 -0.00184 0.00000 -0.01223 -0.01241 -1.21213 D43 -1.17646 0.00123 0.00000 0.04871 0.04839 -1.12807 D44 1.06394 0.00176 0.00000 0.03705 0.03583 1.09977 D45 3.02941 -0.00113 0.00000 0.01877 0.01779 3.04720 D46 2.99172 0.00057 0.00000 0.01401 0.01505 3.00677 D47 -1.05107 0.00109 0.00000 0.00234 0.00249 -1.04857 D48 0.91441 -0.00179 0.00000 -0.01594 -0.01555 0.89886 D49 0.13187 -0.00015 0.00000 0.11075 0.11006 0.24193 D50 2.28350 0.00006 0.00000 0.12232 0.12155 2.40505 D51 -1.97877 0.00077 0.00000 0.12498 0.12444 -1.85432 D52 -2.01057 -0.00031 0.00000 0.11505 0.11515 -1.89542 D53 0.14106 -0.00010 0.00000 0.12663 0.12664 0.26770 D54 2.16197 0.00061 0.00000 0.12929 0.12953 2.29151 D55 2.24797 -0.00076 0.00000 0.10705 0.10684 2.35481 D56 -1.88359 -0.00054 0.00000 0.11863 0.11833 -1.76526 D57 0.13733 0.00016 0.00000 0.12129 0.12123 0.25855 D58 0.04181 -0.00022 0.00000 0.01824 0.01860 0.06041 D59 3.03296 -0.00064 0.00000 -0.00668 -0.00656 3.02640 D60 -2.93461 -0.00012 0.00000 0.04166 0.04180 -2.89281 D61 0.05654 -0.00054 0.00000 0.01675 0.01663 0.07318 D62 0.04394 -0.00114 0.00000 0.00279 0.00299 0.04693 D63 -1.70373 0.00011 0.00000 0.00666 0.00655 -1.69718 D64 1.91018 -0.00115 0.00000 -0.00595 -0.00541 1.90477 D65 1.86790 -0.00248 0.00000 -0.01162 -0.01102 1.85688 D66 0.12023 -0.00123 0.00000 -0.00776 -0.00746 0.11276 D67 -2.54905 -0.00249 0.00000 -0.02037 -0.01942 -2.56847 D68 -1.83463 -0.00101 0.00000 0.00573 0.00542 -1.82921 D69 2.70089 0.00023 0.00000 0.00960 0.00897 2.70986 D70 0.03161 -0.00103 0.00000 -0.00301 -0.00298 0.02863 D71 1.08396 0.00106 0.00000 -0.01154 -0.00928 1.07468 D72 -1.98305 -0.00085 0.00000 -0.07432 -0.07194 -2.05499 D73 -0.63074 0.00288 0.00000 0.01983 0.02118 -0.60956 D74 2.58544 0.00098 0.00000 -0.04295 -0.04148 2.54396 D75 3.02020 0.00203 0.00000 0.01929 0.02184 3.04204 D76 -0.04680 0.00013 0.00000 -0.04349 -0.04082 -0.08762 D77 -1.07823 -0.00264 0.00000 -0.05798 -0.05928 -1.13751 D78 1.97618 -0.00025 0.00000 0.01097 0.00901 1.98519 D79 -3.06149 -0.00068 0.00000 -0.01860 -0.02013 -3.08162 D80 -0.00707 0.00171 0.00000 0.05035 0.04815 0.04108 D81 0.54429 -0.00331 0.00000 -0.04247 -0.04233 0.50196 D82 -2.68448 -0.00092 0.00000 0.02648 0.02595 -2.65853 D83 3.05202 0.00000 0.00000 -0.01925 -0.02300 3.02902 D84 -0.02147 -0.00188 0.00000 -0.07879 -0.07762 -0.09908 D85 -3.03959 -0.00074 0.00000 0.01425 0.02328 -3.01631 D86 0.04107 0.00117 0.00000 0.07584 0.07610 0.11717 Item Value Threshold Converged? Maximum Force 0.010532 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.305767 0.001800 NO RMS Displacement 0.062741 0.001200 NO Predicted change in Energy=-4.789340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734801 -1.314596 0.084564 2 6 0 -1.579849 1.389948 0.049460 3 1 0 -1.388584 2.470031 -0.067337 4 1 0 -1.636026 -2.409077 0.009923 5 6 0 -1.099845 0.789798 1.322883 6 1 0 -0.000937 0.988900 1.445731 7 1 0 -1.611446 1.307507 2.180462 8 6 0 -1.364474 -0.707090 1.393574 9 1 0 -0.468801 -1.230080 1.823526 10 1 0 -2.213184 -0.901065 2.108593 11 8 0 -0.419634 2.007832 -3.082083 12 8 0 -0.427711 -2.363294 -2.848302 13 6 0 -2.579215 -0.616352 -0.773291 14 1 0 -3.138244 -1.141788 -1.560857 15 6 0 -2.524700 0.774382 -0.762770 16 1 0 -3.095149 1.361268 -1.499434 17 6 0 0.136995 0.638317 -0.996913 18 1 0 0.788165 1.276888 -0.394728 19 6 0 0.099412 -0.776125 -0.945413 20 1 0 0.650189 -1.383295 -0.221524 21 6 0 -0.218831 -1.297649 -2.294814 22 6 0 -0.203453 1.023956 -2.398789 23 8 0 -0.312383 -0.179582 -3.145022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709206 0.000000 3 H 3.803464 1.103088 0.000000 4 H 1.101461 3.799646 4.885989 0.000000 5 C 2.522910 1.487343 2.199833 3.499165 0.000000 6 H 3.188283 2.145547 2.531538 4.035009 1.123535 7 H 3.359082 2.132830 2.540419 4.304049 1.124811 8 C 1.489870 2.500119 3.496989 2.210201 1.521742 9 H 2.152647 3.353548 4.255842 2.457968 2.174573 10 H 2.120507 3.144818 4.096209 2.647947 2.171609 11 O 4.774499 3.396240 3.200185 5.527132 4.620608 12 O 3.377863 4.879680 5.658452 3.103477 5.271863 13 C 1.391580 2.387654 3.382563 2.171841 2.925703 14 H 2.169545 3.381036 4.282189 2.515955 4.025177 15 C 2.388670 1.389742 2.156296 3.394290 2.525945 16 H 3.394089 2.167033 2.488498 4.315402 3.503325 17 C 2.913259 2.146486 2.558648 3.666596 2.633282 18 H 3.648406 2.411965 2.503799 4.430212 2.598465 19 C 2.171437 2.915744 3.677320 2.567283 3.005911 20 H 2.405532 3.568947 4.362166 2.516461 3.189067 21 C 2.821328 3.817220 4.530495 2.924983 4.268647 22 C 3.739103 2.832374 2.988534 4.431690 3.835256 23 O 3.706987 3.778176 4.201286 4.083669 4.639178 6 7 8 9 10 6 H 0.000000 7 H 1.798632 0.000000 8 C 2.176771 2.176876 0.000000 9 H 2.299021 2.805778 1.122769 0.000000 10 H 2.984190 2.290207 1.126582 1.797884 0.000000 11 O 4.659896 5.441071 5.319307 5.878052 6.214630 12 O 5.464253 6.337546 4.649091 4.807478 5.467800 13 C 3.761437 3.655471 2.485786 3.402054 2.918954 14 H 4.839638 4.725212 3.473310 4.311355 3.791906 15 C 3.360487 3.127439 2.861940 3.864391 3.338996 16 H 4.287983 3.968110 3.955102 4.965366 4.349008 17 C 2.471526 3.687896 3.127132 3.436972 4.187745 18 H 2.023093 3.520038 3.430458 3.575682 4.474169 19 C 2.973710 4.127912 2.760179 2.862860 3.832840 20 H 2.971702 4.257341 2.669206 2.336203 3.723023 21 C 4.389471 5.362305 3.907104 4.126473 4.850228 22 C 3.850010 4.799207 4.327413 4.793646 5.297284 23 O 4.747353 5.679770 4.688711 5.080796 5.633299 11 12 13 14 15 11 O 0.000000 12 O 4.377381 0.000000 13 C 4.108608 3.462146 0.000000 14 H 4.430019 3.239843 1.099480 0.000000 15 C 3.366291 4.311823 1.391842 2.164506 0.000000 16 H 3.175091 4.775671 2.168975 2.504180 1.101145 17 C 2.556040 3.571583 3.000333 3.770145 2.675436 18 H 3.035612 4.555141 3.881613 4.756736 3.370911 19 C 3.547561 2.533368 2.688903 3.315856 3.053423 20 H 4.563668 3.003703 3.364774 4.025465 3.876653 21 C 3.403868 1.218844 2.889742 3.014292 3.457962 22 C 1.217225 3.424299 3.313171 3.742402 2.850795 23 O 2.190946 2.206795 3.309744 3.379484 3.388144 16 17 18 19 20 16 H 0.000000 17 C 3.349917 0.000000 18 H 4.038270 1.092897 0.000000 19 C 3.883376 1.415879 2.234390 0.000000 20 H 4.815936 2.225199 2.669384 1.093630 0.000000 21 C 3.996958 2.357779 3.354491 1.481266 2.249681 22 C 3.047052 1.493278 2.250232 2.333308 3.356196 23 O 3.581336 2.342066 3.301005 2.315970 3.304892 21 22 23 21 C 0.000000 22 C 2.323983 0.000000 23 O 1.407721 1.420294 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 1.260805 1.356965 -0.387997 2 6 0 1.366895 -1.346368 -0.244700 3 1 0 1.270514 -2.435433 -0.098241 4 1 0 1.081921 2.441790 -0.321878 5 6 0 2.372170 -0.671680 0.619249 6 1 0 2.147635 -0.883814 1.699486 7 1 0 3.382923 -1.120389 0.413728 8 6 0 2.419532 0.831524 0.387229 9 1 0 2.499928 1.364361 1.372232 10 1 0 3.354652 1.089859 -0.185485 11 8 0 -1.920168 -2.196032 -0.156770 12 8 0 -2.002674 2.180226 -0.101806 13 6 0 0.772209 0.619552 -1.462238 14 1 0 0.172313 1.101882 -2.247311 15 6 0 0.861850 -0.768142 -1.403133 16 1 0 0.391503 -1.391759 -2.179275 17 6 0 -0.227163 -0.700869 1.039710 18 1 0 0.175935 -1.310332 1.852415 19 6 0 -0.265378 0.714305 1.016600 20 1 0 0.197835 1.357688 1.769937 21 6 0 -1.473016 1.150229 0.277865 22 6 0 -1.413712 -1.172965 0.265690 23 8 0 -2.167198 -0.020339 -0.082081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2691934 0.8589098 0.6549737 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 469.3787529315 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.014522 -0.000046 -0.015003 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.458526059758E-01 A.U. after 15 cycles NFock= 14 Conv=0.10D-07 -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 0.001470981 0.000131243 0.000377189 2 6 0.006081860 0.006425090 -0.001870695 3 1 -0.000626571 0.000764622 0.000207838 4 1 -0.000342227 -0.000215812 -0.000716666 5 6 -0.004612995 -0.002902507 0.002289379 6 1 -0.000546742 0.000467181 0.002956992 7 1 -0.000887686 -0.000842450 -0.000088955 8 6 0.001769921 -0.002015421 0.003854189 9 1 0.000294207 0.000153654 -0.000552660 10 1 -0.000366585 0.000212237 -0.000398286 11 8 0.002366204 0.011736814 0.006664542 12 8 0.002226996 -0.007407233 0.005495399 13 6 -0.001192883 -0.006763082 -0.000958503 14 1 -0.002047958 -0.000907115 0.000210103 15 6 -0.001987278 0.004466921 0.000381156 16 1 -0.000045355 0.000071989 -0.000003430 17 6 0.000244401 -0.000890040 -0.012236601 18 1 -0.000176047 0.000749974 -0.000267779 19 6 0.001537815 -0.000896630 0.012311544 20 1 0.000135086 -0.000400645 -0.000241771 21 6 -0.000488062 0.020410633 -0.004868740 22 6 0.002393318 -0.024233131 -0.005120641 23 8 -0.005200401 0.001883709 -0.007423604 ------------------------------------------------------------------- Cartesian Forces: Max 0.024233131 RMS 0.005331017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018078618 RMS 0.002928938 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04546 -0.01407 0.00291 0.00698 0.01013 Eigenvalues --- 0.01235 0.01501 0.01561 0.02025 0.02574 Eigenvalues --- 0.02740 0.02946 0.03087 0.03195 0.03584 Eigenvalues --- 0.03951 0.04115 0.04171 0.04670 0.04863 Eigenvalues --- 0.04946 0.05016 0.06345 0.06627 0.07119 Eigenvalues --- 0.07416 0.07619 0.07805 0.08220 0.09863 Eigenvalues --- 0.10846 0.11124 0.11307 0.12113 0.13143 Eigenvalues --- 0.13337 0.15954 0.17296 0.24147 0.25403 Eigenvalues --- 0.28763 0.30637 0.32129 0.32136 0.32515 Eigenvalues --- 0.32964 0.33376 0.35953 0.36314 0.37129 Eigenvalues --- 0.39073 0.40419 0.40823 0.41118 0.43568 Eigenvalues --- 0.47521 0.49318 0.51540 0.67520 0.74745 Eigenvalues --- 0.96116 1.16868 1.29668 Eigenvectors required to have negative eigenvalues: R8 R4 D36 D69 D30 1 -0.50572 -0.48628 -0.16624 -0.16346 0.15630 D13 D37 D4 D29 D6 1 0.15615 -0.15613 -0.15266 0.14979 -0.14951 RFO step: Lambda0=1.789261537D-05 Lambda=-1.80846021D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.04486367 RMS(Int)= 0.00290671 Iteration 2 RMS(Cart)= 0.00294232 RMS(Int)= 0.00042999 Iteration 3 RMS(Cart)= 0.00000959 RMS(Int)= 0.00042987 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08146 0.00023 0.00000 0.00035 0.00035 2.08181 R2 2.81545 0.00185 0.00000 0.00295 0.00290 2.81834 R3 2.62971 0.00036 0.00000 0.00161 0.00142 2.63112 R4 4.10342 0.00173 0.00000 0.00758 0.00752 4.11094 R5 2.08453 0.00062 0.00000 0.00040 0.00040 2.08494 R6 2.81067 0.00526 0.00000 0.01017 0.01034 2.82101 R7 2.62623 0.00217 0.00000 0.00231 0.00229 2.62852 R8 4.05627 0.00515 0.00000 -0.00457 -0.00445 4.05182 R9 2.12317 -0.00013 0.00000 -0.00076 -0.00076 2.12241 R10 2.12559 -0.00005 0.00000 -0.00097 -0.00097 2.12461 R11 2.87568 0.00082 0.00000 0.00685 0.00700 2.88268 R12 2.12173 -0.00005 0.00000 -0.00263 -0.00263 2.11909 R13 2.12893 -0.00001 0.00000 0.00184 0.00184 2.13077 R14 2.30022 0.00533 0.00000 0.01263 0.01263 2.31285 R15 2.30328 0.00360 0.00000 0.00648 0.00648 2.30976 R16 2.07772 0.00132 0.00000 0.00008 0.00008 2.07779 R17 2.63020 0.00500 0.00000 0.00790 0.00767 2.63787 R18 2.08086 0.00006 0.00000 0.00013 0.00013 2.08100 R19 2.06528 0.00019 0.00000 0.00074 0.00074 2.06602 R20 2.67562 -0.00711 0.00000 -0.02613 -0.02644 2.64918 R21 2.82189 -0.00293 0.00000 0.00589 0.00590 2.82778 R22 2.06666 0.00013 0.00000 -0.00276 -0.00276 2.06390 R23 2.79919 0.00069 0.00000 0.00964 0.00940 2.80858 R24 2.66021 0.00293 0.00000 0.00626 0.00648 2.66668 R25 2.68397 -0.00141 0.00000 -0.00764 -0.00722 2.67674 A1 2.02909 0.00004 0.00000 0.00590 0.00626 2.03536 A2 2.10741 -0.00126 0.00000 0.00294 0.00287 2.11027 A3 1.70976 0.00096 0.00000 -0.00977 -0.00984 1.69992 A4 2.08043 0.00089 0.00000 -0.01495 -0.01538 2.06505 A5 1.67667 0.00103 0.00000 0.02326 0.02309 1.69976 A6 1.66668 -0.00105 0.00000 0.00255 0.00289 1.66957 A7 2.01505 0.00171 0.00000 0.00655 0.00684 2.02189 A8 2.08254 0.00021 0.00000 -0.00617 -0.00629 2.07625 A9 1.72396 0.00080 0.00000 0.01211 0.01212 1.73608 A10 2.14251 -0.00245 0.00000 -0.00236 -0.00255 2.13996 A11 1.58874 0.00229 0.00000 -0.00435 -0.00470 1.58404 A12 1.67476 -0.00135 0.00000 -0.00080 -0.00048 1.67428 A13 1.91533 0.00046 0.00000 0.00506 0.00526 1.92060 A14 1.89680 0.00006 0.00000 0.00526 0.00559 1.90239 A15 1.96120 0.00129 0.00000 -0.00719 -0.00811 1.95310 A16 1.85452 -0.00026 0.00000 -0.00176 -0.00192 1.85260 A17 1.91699 -0.00169 0.00000 -0.00042 -0.00011 1.91688 A18 1.91584 0.00008 0.00000 -0.00057 -0.00031 1.91553 A19 1.98614 -0.00063 0.00000 -0.00540 -0.00663 1.97952 A20 1.92283 0.00108 0.00000 0.01443 0.01486 1.93769 A21 1.87567 -0.00097 0.00000 -0.01322 -0.01303 1.86264 A22 1.91480 -0.00070 0.00000 0.00605 0.00641 1.92121 A23 1.90695 0.00103 0.00000 -0.00493 -0.00477 1.90218 A24 1.85222 0.00025 0.00000 0.00304 0.00295 1.85517 A25 2.10635 0.00041 0.00000 0.00417 0.00430 2.11065 A26 2.06342 -0.00083 0.00000 -0.00553 -0.00582 2.05759 A27 2.09768 0.00037 0.00000 0.00128 0.00144 2.09912 A28 2.06420 0.00026 0.00000 0.00284 0.00272 2.06692 A29 2.10265 -0.00017 0.00000 -0.00420 -0.00415 2.09849 A30 2.10274 -0.00015 0.00000 -0.00017 -0.00014 2.10260 A31 1.57415 0.00010 0.00000 -0.03760 -0.03781 1.53635 A32 1.88688 -0.00118 0.00000 0.00571 0.00546 1.89234 A33 1.75673 0.00120 0.00000 0.01621 0.01652 1.77325 A34 2.18888 -0.00087 0.00000 -0.00432 -0.00443 2.18444 A35 2.09696 -0.00040 0.00000 0.04196 0.04217 2.13913 A36 1.86093 0.00121 0.00000 -0.02403 -0.02418 1.83675 A37 1.86231 0.00365 0.00000 0.00116 0.00099 1.86330 A38 1.54456 -0.00158 0.00000 0.00530 0.00522 1.54978 A39 1.73485 0.00017 0.00000 -0.00180 -0.00188 1.73297 A40 2.17163 0.00139 0.00000 0.01401 0.01399 2.18562 A41 1.90106 -0.00466 0.00000 -0.01198 -0.01212 1.88894 A42 2.11264 0.00253 0.00000 -0.00426 -0.00400 2.10865 A43 2.43154 -0.01406 0.00000 -0.13688 -0.13676 2.29478 A44 1.99189 0.00580 0.00000 0.08630 0.08641 2.07830 A45 1.85963 0.00828 0.00000 0.05088 0.05047 1.91010 A46 2.45946 -0.01808 0.00000 -0.17271 -0.17279 2.28666 A47 1.95668 0.01076 0.00000 0.11008 0.10993 2.06661 A48 1.86700 0.00731 0.00000 0.06286 0.06278 1.92979 A49 1.92901 -0.01192 0.00000 -0.07651 -0.07591 1.85310 D1 2.82654 0.00003 0.00000 -0.05954 -0.05950 2.76705 D2 0.66777 0.00057 0.00000 -0.07472 -0.07465 0.59312 D3 -1.34283 0.00025 0.00000 -0.07851 -0.07853 -1.42137 D4 -0.69482 -0.00117 0.00000 -0.07550 -0.07539 -0.77022 D5 -2.85360 -0.00063 0.00000 -0.09068 -0.09054 -2.94414 D6 1.41898 -0.00095 0.00000 -0.09447 -0.09443 1.32455 D7 1.04648 -0.00161 0.00000 -0.06197 -0.06203 0.98445 D8 -1.11230 -0.00107 0.00000 -0.07715 -0.07718 -1.18948 D9 -3.12290 -0.00139 0.00000 -0.08094 -0.08107 3.07921 D10 -0.03364 0.00081 0.00000 0.00783 0.00781 -0.02583 D11 -2.98589 0.00112 0.00000 0.00818 0.00816 -2.97773 D12 -2.77805 0.00175 0.00000 0.02411 0.02391 -2.75414 D13 0.55289 0.00207 0.00000 0.02446 0.02426 0.57715 D14 1.75806 0.00099 0.00000 -0.00147 -0.00137 1.75669 D15 -1.19418 0.00131 0.00000 -0.00112 -0.00103 -1.19521 D16 3.10672 -0.00174 0.00000 -0.01481 -0.01473 3.09199 D17 -0.98379 -0.00015 0.00000 0.00211 0.00216 -0.98163 D18 1.13219 0.00214 0.00000 -0.00141 -0.00111 1.13108 D19 -1.12304 -0.00129 0.00000 -0.00566 -0.00533 -1.12837 D20 1.06963 0.00029 0.00000 0.01125 0.01155 1.08119 D21 -3.09757 0.00259 0.00000 0.00774 0.00829 -3.08928 D22 0.97492 -0.00040 0.00000 -0.01644 -0.01634 0.95858 D23 -3.11559 0.00119 0.00000 0.00048 0.00054 -3.11504 D24 -0.99961 0.00349 0.00000 -0.00304 -0.00272 -1.00233 D25 -0.97532 -0.00041 0.00000 -0.05497 -0.05504 -1.03036 D26 1.04581 -0.00044 0.00000 -0.05134 -0.05124 0.99456 D27 -3.11361 0.00054 0.00000 -0.05310 -0.05307 3.11650 D28 2.48014 0.00139 0.00000 -0.04696 -0.04701 2.43313 D29 -1.78192 0.00136 0.00000 -0.04333 -0.04321 -1.82513 D30 0.34185 0.00234 0.00000 -0.04510 -0.04504 0.29681 D31 0.77396 0.00177 0.00000 -0.04293 -0.04312 0.73083 D32 2.79509 0.00174 0.00000 -0.03930 -0.03933 2.75576 D33 -1.36434 0.00272 0.00000 -0.04107 -0.04115 -1.40549 D34 2.94049 0.00014 0.00000 0.00092 0.00097 2.94146 D35 -0.02550 0.00048 0.00000 0.01074 0.01074 -0.01476 D36 -0.52655 -0.00150 0.00000 -0.00518 -0.00503 -0.53158 D37 2.79064 -0.00116 0.00000 0.00465 0.00474 2.79538 D38 1.13295 -0.00004 0.00000 -0.01130 -0.01139 1.12156 D39 -1.83304 0.00031 0.00000 -0.00147 -0.00162 -1.83466 D40 0.89578 -0.00004 0.00000 0.00697 0.00680 0.90259 D41 3.12363 -0.00124 0.00000 -0.01187 -0.01193 3.11170 D42 -1.21213 0.00022 0.00000 -0.02957 -0.02973 -1.24186 D43 -1.12807 -0.00226 0.00000 -0.00005 -0.00045 -1.12852 D44 1.09977 -0.00346 0.00000 -0.01889 -0.01918 1.08060 D45 3.04720 -0.00201 0.00000 -0.03660 -0.03698 3.01023 D46 3.00677 0.00003 0.00000 0.00299 0.00280 3.00957 D47 -1.04857 -0.00118 0.00000 -0.01585 -0.01593 -1.06451 D48 0.89886 0.00028 0.00000 -0.03356 -0.03373 0.86513 D49 0.24193 -0.00149 0.00000 0.07857 0.07841 0.32035 D50 2.40505 -0.00107 0.00000 0.09825 0.09810 2.50315 D51 -1.85432 -0.00058 0.00000 0.10251 0.10253 -1.75180 D52 -1.89542 -0.00176 0.00000 0.07734 0.07733 -1.81809 D53 0.26770 -0.00133 0.00000 0.09703 0.09702 0.36471 D54 2.29151 -0.00084 0.00000 0.10129 0.10144 2.39295 D55 2.35481 -0.00050 0.00000 0.08005 0.07990 2.43470 D56 -1.76526 -0.00008 0.00000 0.09974 0.09959 -1.66567 D57 0.25855 0.00041 0.00000 0.10400 0.10401 0.36256 D58 0.06041 0.00006 0.00000 0.01523 0.01516 0.07557 D59 3.02640 -0.00029 0.00000 0.00499 0.00495 3.03135 D60 -2.89281 0.00036 0.00000 0.01525 0.01518 -2.87763 D61 0.07318 0.00002 0.00000 0.00500 0.00497 0.07815 D62 0.04693 0.00148 0.00000 0.02207 0.02214 0.06907 D63 -1.69718 0.00019 0.00000 0.00845 0.00860 -1.68858 D64 1.90477 0.00137 0.00000 0.01558 0.01547 1.92024 D65 1.85688 0.00021 0.00000 -0.02546 -0.02562 1.83126 D66 0.11276 -0.00108 0.00000 -0.03908 -0.03916 0.07360 D67 -2.56847 0.00010 0.00000 -0.03195 -0.03229 -2.60076 D68 -1.82921 0.00008 0.00000 0.01185 0.01187 -1.81734 D69 2.70986 -0.00121 0.00000 -0.00177 -0.00167 2.70819 D70 0.02863 -0.00003 0.00000 0.00536 0.00520 0.03383 D71 1.07468 0.00071 0.00000 0.02493 0.02413 1.09880 D72 -2.05499 0.00094 0.00000 -0.00583 -0.00571 -2.06070 D73 -0.60956 -0.00003 0.00000 0.04891 0.04808 -0.56148 D74 2.54396 0.00021 0.00000 0.01815 0.01824 2.56220 D75 3.04204 0.00030 0.00000 0.02980 0.02850 3.07055 D76 -0.08762 0.00054 0.00000 -0.00096 -0.00133 -0.08895 D77 -1.13751 0.00101 0.00000 -0.03825 -0.03774 -1.17525 D78 1.98519 0.00180 0.00000 -0.01372 -0.01375 1.97144 D79 -3.08162 -0.00164 0.00000 -0.03501 -0.03431 -3.11593 D80 0.04108 -0.00085 0.00000 -0.01048 -0.01032 0.03076 D81 0.50196 -0.00024 0.00000 -0.03396 -0.03355 0.46841 D82 -2.65853 0.00055 0.00000 -0.00943 -0.00956 -2.66808 D83 3.02902 0.00238 0.00000 0.03032 0.03221 3.06122 D84 -0.09908 0.00207 0.00000 0.01547 0.01434 -0.08474 D85 -3.01631 -0.00175 0.00000 -0.02974 -0.03316 -3.04947 D86 0.11717 -0.00213 0.00000 -0.01090 -0.00968 0.10749 Item Value Threshold Converged? Maximum Force 0.018079 0.000450 NO RMS Force 0.002929 0.000300 NO Maximum Displacement 0.223450 0.001800 NO RMS Displacement 0.044990 0.001200 NO Predicted change in Energy=-8.886751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721389 -1.315229 0.073147 2 6 0 -1.572766 1.391549 0.050987 3 1 0 -1.397450 2.474893 -0.062603 4 1 0 -1.604654 -2.407297 -0.012769 5 6 0 -1.068394 0.779764 1.315826 6 1 0 0.040311 0.936227 1.403680 7 1 0 -1.529900 1.314546 2.190507 8 6 0 -1.388662 -0.709590 1.394804 9 1 0 -0.544818 -1.259173 1.888131 10 1 0 -2.290710 -0.856331 2.055225 11 8 0 -0.422523 2.060102 -2.980086 12 8 0 -0.354771 -2.417092 -2.730058 13 6 0 -2.576714 -0.618347 -0.776182 14 1 0 -3.135954 -1.139096 -1.566761 15 6 0 -2.529491 0.776503 -0.749731 16 1 0 -3.110045 1.368731 -1.474232 17 6 0 0.127004 0.644750 -1.021561 18 1 0 0.753989 1.294305 -0.404919 19 6 0 0.109503 -0.755669 -0.959888 20 1 0 0.670632 -1.361852 -0.245392 21 6 0 -0.210443 -1.276717 -2.314527 22 6 0 -0.236798 0.980827 -2.433619 23 8 0 -0.348463 -0.196968 -3.212542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710946 0.000000 3 H 3.806362 1.103301 0.000000 4 H 1.101644 3.799514 4.886839 0.000000 5 C 2.521835 1.492813 2.209481 3.494295 0.000000 6 H 3.153246 2.153860 2.566054 3.986401 1.123132 7 H 3.381656 2.141334 2.537805 4.325751 1.124298 8 C 1.491403 2.500904 3.502149 2.215879 1.525446 9 H 2.163707 3.384982 4.298324 2.460663 2.181497 10 H 2.112664 3.096026 4.047241 2.674466 2.171998 11 O 4.733090 3.310200 3.103907 5.491817 4.528937 12 O 3.307522 4.870674 5.668687 2.990980 5.205605 13 C 1.392330 2.394118 3.386443 2.174405 2.933640 14 H 2.172859 3.385975 4.283201 2.523510 4.033131 15 C 2.388619 1.390954 2.153646 3.396324 2.530088 16 H 3.395054 2.165649 2.479772 4.319776 3.507085 17 C 2.907999 2.144128 2.567681 3.651204 2.628799 18 H 3.628458 2.372993 2.477833 4.406681 2.558670 19 C 2.175415 2.909027 3.675943 2.561883 2.987285 20 H 2.413587 3.563972 4.362452 2.514756 3.169879 21 C 2.825850 3.817227 4.533732 2.918925 4.259655 22 C 3.709415 2.850749 3.033326 4.383027 3.845819 23 O 3.732450 3.830525 4.261611 4.086822 4.688116 6 7 8 9 10 6 H 0.000000 7 H 1.796604 0.000000 8 C 2.179623 2.179499 0.000000 9 H 2.323112 2.772336 1.121376 0.000000 10 H 3.011883 2.304309 1.127555 1.799539 0.000000 11 O 4.549144 5.340147 5.267284 5.893392 6.111469 12 O 5.337474 6.286335 4.582464 4.764930 5.392844 13 C 3.743971 3.692308 2.476484 3.411425 2.855748 14 H 4.818625 4.766218 3.465310 4.320264 3.730037 15 C 3.356572 3.151773 2.847630 3.878301 3.254373 16 H 4.288843 3.991253 3.938774 4.979131 4.251973 17 C 2.444231 3.675777 3.157578 3.541549 4.191085 18 H 1.977014 3.457281 3.441736 3.669499 4.466289 19 C 2.907533 4.110768 2.791271 2.965276 3.855134 20 H 2.897915 4.235452 2.712264 2.457596 3.783905 21 C 4.334173 5.361990 3.933061 4.215975 4.857877 22 C 3.847550 4.813109 4.340636 4.877499 5.267203 23 O 4.769149 5.733533 4.751045 5.213798 5.653004 11 12 13 14 15 11 O 0.000000 12 O 4.484682 0.000000 13 C 4.083115 3.462679 0.000000 14 H 4.426631 3.274371 1.099520 0.000000 15 C 3.325872 4.341676 1.395900 2.169068 0.000000 16 H 3.157271 4.847792 2.172602 2.509668 1.101216 17 C 2.478108 3.539201 2.994281 3.758490 2.673615 18 H 2.932936 4.517753 3.858712 4.733178 3.341894 19 C 3.506112 2.471716 2.695991 3.323898 3.058759 20 H 4.514788 2.887655 3.373395 4.035559 3.881715 21 C 3.409151 1.222273 2.898137 3.022699 3.470200 22 C 1.223909 3.412865 3.283240 3.694675 2.851959 23 O 2.270218 2.271956 3.328440 3.371395 3.430738 16 17 18 19 20 16 H 0.000000 17 C 3.347767 0.000000 18 H 4.009953 1.093288 0.000000 19 C 3.891415 1.401885 2.219402 0.000000 20 H 4.822826 2.219104 2.662249 1.092167 0.000000 21 C 4.013999 2.340442 3.344680 1.486238 2.250525 22 C 3.053922 1.496398 2.279376 2.303742 3.331654 23 O 3.619319 2.394777 3.364825 2.365657 3.346564 21 22 23 21 C 0.000000 22 C 2.260837 0.000000 23 O 1.411148 1.416472 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 1.231713 1.359380 -0.395204 2 6 0 1.374406 -1.341693 -0.213348 3 1 0 1.294896 -2.432152 -0.065529 4 1 0 1.026811 2.440002 -0.332822 5 6 0 2.351204 -0.635114 0.667052 6 1 0 2.081924 -0.793786 1.745818 7 1 0 3.368057 -1.094109 0.527848 8 6 0 2.413901 0.858543 0.363661 9 1 0 2.557882 1.438399 1.312619 10 1 0 3.320347 1.065586 -0.274202 11 8 0 -1.803961 -2.260740 -0.109622 12 8 0 -1.942173 2.221335 -0.044241 13 6 0 0.767983 0.604316 -1.469176 14 1 0 0.166738 1.065028 -2.266166 15 6 0 0.886807 -0.784306 -1.390769 16 1 0 0.442085 -1.427484 -2.166154 17 6 0 -0.252131 -0.698088 1.026586 18 1 0 0.173249 -1.301703 1.832799 19 6 0 -0.298212 0.702874 1.005067 20 1 0 0.142380 1.359332 1.758573 21 6 0 -1.509005 1.116644 0.248973 22 6 0 -1.435310 -1.142871 0.225670 23 8 0 -2.224179 -0.030248 -0.156619 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544770 0.8694434 0.6557798 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 469.2725141310 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.004067 0.003027 -0.004155 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.463842943171E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001569668 0.000049646 0.001139498 2 6 0.001667061 0.003911401 0.001385045 3 1 0.000307294 0.000162141 0.000464436 4 1 -0.000246534 0.000173831 -0.000673284 5 6 -0.006211765 -0.004284256 -0.000189765 6 1 -0.000620304 0.000422091 0.003175076 7 1 -0.001276489 -0.000889392 -0.000486404 8 6 0.001371621 0.000666011 0.002425526 9 1 0.000796829 0.000400533 -0.001539482 10 1 0.000397703 0.000226597 0.000128400 11 8 0.000087128 -0.010903123 -0.003938925 12 8 -0.000220136 0.006675606 -0.006494252 13 6 0.000871083 -0.004330431 -0.000137131 14 1 -0.001663526 -0.000610228 0.000505989 15 6 0.000138236 0.002677176 0.000997759 16 1 -0.000161311 -0.000230705 0.000144934 17 6 0.000925778 -0.005073064 -0.013724226 18 1 0.000494129 0.003080328 -0.004606776 19 6 0.001927748 -0.003329791 0.007832799 20 1 -0.000623124 -0.001766141 0.000448596 21 6 0.001371084 -0.006347716 0.002938050 22 6 0.005563475 0.015437154 -0.001673358 23 8 -0.003326313 0.003882331 0.011877494 ------------------------------------------------------------------- Cartesian Forces: Max 0.015437154 RMS 0.004126196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012878702 RMS 0.002637949 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 --- -0.04543 -0.01281 0.00430 0.00679 0.00999 Eigenvalues --- 0.01245 0.01530 0.01569 0.02023 0.02583 Eigenvalues --- 0.02793 0.02962 0.03089 0.03266 0.03689 Eigenvalues --- 0.04026 0.04174 0.04515 0.04831 0.04959 Eigenvalues --- 0.05108 0.05501 0.06525 0.06831 0.07409 Eigenvalues --- 0.07465 0.07697 0.07773 0.09868 0.10730 Eigenvalues --- 0.10865 0.11239 0.11309 0.12391 0.13183 Eigenvalues --- 0.15356 0.16017 0.17347 0.25099 0.25893 Eigenvalues --- 0.28691 0.30582 0.32125 0.32136 0.32504 Eigenvalues --- 0.32951 0.33377 0.35881 0.36240 0.37090 Eigenvalues --- 0.39061 0.40387 0.40824 0.41118 0.43428 Eigenvalues --- 0.47608 0.49188 0.51522 0.67460 0.74733 Eigenvalues --- 0.96283 1.16930 1.29869 Eigenvectors required to have negative eigenvalues: R8 R4 D36 D30 D69 1 -0.50374 -0.48656 -0.16628 0.16459 -0.16336 D29 D37 D13 D28 D12 1 0.15819 -0.15758 0.15200 0.15163 0.14523 RFO step: Lambda0=1.426415135D-04 Lambda=-1.48214809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.891 Iteration 1 RMS(Cart)= 0.07864001 RMS(Int)= 0.00423774 Iteration 2 RMS(Cart)= 0.00473816 RMS(Int)= 0.00097049 Iteration 3 RMS(Cart)= 0.00001606 RMS(Int)= 0.00097033 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08181 -0.00015 0.00000 -0.00174 -0.00174 2.08006 R2 2.81834 0.00059 0.00000 -0.00592 -0.00718 2.81116 R3 2.63112 -0.00124 0.00000 0.00819 0.00807 2.63920 R4 4.11094 0.00165 0.00000 -0.00666 -0.00616 4.10478 R5 2.08494 0.00016 0.00000 -0.00223 -0.00223 2.08271 R6 2.82101 0.00228 0.00000 0.01434 0.01500 2.83601 R7 2.62852 0.00045 0.00000 0.01433 0.01460 2.64312 R8 4.05182 0.00707 0.00000 0.01230 0.01227 4.06408 R9 2.12241 -0.00031 0.00000 0.00040 0.00040 2.12281 R10 2.12461 -0.00028 0.00000 -0.00222 -0.00222 2.12239 R11 2.88268 -0.00142 0.00000 -0.01635 -0.01729 2.86539 R12 2.11909 -0.00027 0.00000 -0.00426 -0.00426 2.11484 R13 2.13077 -0.00027 0.00000 0.00296 0.00296 2.13373 R14 2.31285 -0.00787 0.00000 -0.00831 -0.00831 2.30454 R15 2.30976 -0.00399 0.00000 -0.00306 -0.00306 2.30670 R16 2.07779 0.00077 0.00000 0.00303 0.00303 2.08082 R17 2.63787 0.00324 0.00000 0.01132 0.01151 2.64938 R18 2.08100 -0.00013 0.00000 -0.00034 -0.00034 2.08066 R19 2.06602 -0.00048 0.00000 0.00313 0.00313 2.06915 R20 2.64918 0.00737 0.00000 0.02797 0.02809 2.67727 R21 2.82778 -0.00111 0.00000 -0.01310 -0.01317 2.81461 R22 2.06390 0.00095 0.00000 -0.00380 -0.00380 2.06009 R23 2.80858 0.00013 0.00000 0.01883 0.01866 2.82724 R24 2.66668 -0.00306 0.00000 -0.01583 -0.01551 2.65118 R25 2.67674 -0.00848 0.00000 -0.04046 -0.04008 2.63667 A1 2.03536 0.00069 0.00000 0.01593 0.01607 2.05143 A2 2.11027 -0.00051 0.00000 0.01219 0.01225 2.12252 A3 1.69992 -0.00031 0.00000 -0.01819 -0.01816 1.68176 A4 2.06505 -0.00043 0.00000 -0.04197 -0.04280 2.02225 A5 1.69976 0.00158 0.00000 0.07074 0.06954 1.76929 A6 1.66957 -0.00059 0.00000 -0.01650 -0.01491 1.65465 A7 2.02189 0.00164 0.00000 0.01316 0.01129 2.03319 A8 2.07625 0.00104 0.00000 0.01249 0.01193 2.08818 A9 1.73608 -0.00081 0.00000 -0.01496 -0.01510 1.72098 A10 2.13996 -0.00324 0.00000 -0.04744 -0.04779 2.09217 A11 1.58404 0.00344 0.00000 0.10023 0.10093 1.68498 A12 1.67428 -0.00104 0.00000 -0.01867 -0.01778 1.65651 A13 1.92060 0.00020 0.00000 -0.00029 -0.00002 1.92058 A14 1.90239 -0.00017 0.00000 0.00964 0.00967 1.91205 A15 1.95310 0.00197 0.00000 0.00816 0.00770 1.96080 A16 1.85260 -0.00007 0.00000 -0.00662 -0.00673 1.84587 A17 1.91688 -0.00139 0.00000 -0.00573 -0.00630 1.91058 A18 1.91553 -0.00064 0.00000 -0.00586 -0.00512 1.91041 A19 1.97952 0.00018 0.00000 -0.01023 -0.01416 1.96536 A20 1.93769 0.00046 0.00000 0.02164 0.02285 1.96055 A21 1.86264 -0.00072 0.00000 -0.02365 -0.02278 1.83987 A22 1.92121 -0.00032 0.00000 0.01062 0.01150 1.93272 A23 1.90218 -0.00007 0.00000 -0.00814 -0.00728 1.89489 A24 1.85517 0.00046 0.00000 0.00927 0.00891 1.86408 A25 2.11065 0.00009 0.00000 0.01211 0.01314 2.12378 A26 2.05759 -0.00017 0.00000 -0.01568 -0.01771 2.03988 A27 2.09912 0.00015 0.00000 0.00579 0.00671 2.10584 A28 2.06692 0.00092 0.00000 0.01173 0.01007 2.07699 A29 2.09849 -0.00024 0.00000 -0.00465 -0.00388 2.09461 A30 2.10260 -0.00058 0.00000 -0.00691 -0.00607 2.09653 A31 1.53635 0.00195 0.00000 0.01207 0.01277 1.54911 A32 1.89234 -0.00413 0.00000 -0.07620 -0.07811 1.81423 A33 1.77325 0.00131 0.00000 0.03496 0.03828 1.81153 A34 2.18444 -0.00009 0.00000 0.00608 0.00673 2.19117 A35 2.13913 -0.00372 0.00000 -0.06015 -0.06059 2.07854 A36 1.83675 0.00387 0.00000 0.06422 0.06405 1.90080 A37 1.86330 0.00261 0.00000 0.06669 0.06447 1.92777 A38 1.54978 -0.00137 0.00000 -0.01189 -0.01283 1.53695 A39 1.73297 0.00055 0.00000 -0.01921 -0.01715 1.71582 A40 2.18562 0.00174 0.00000 0.03492 0.03447 2.22009 A41 1.88894 -0.00415 0.00000 -0.05808 -0.05802 1.83092 A42 2.10865 0.00181 0.00000 0.00801 0.00814 2.11679 A43 2.29478 0.01132 0.00000 0.07534 0.07543 2.37021 A44 2.07830 -0.00803 0.00000 -0.07164 -0.07153 2.00677 A45 1.91010 -0.00329 0.00000 -0.00385 -0.00451 1.90559 A46 2.28666 0.01288 0.00000 0.11197 0.11181 2.39847 A47 2.06661 -0.00677 0.00000 -0.05387 -0.05382 2.01279 A48 1.92979 -0.00608 0.00000 -0.05873 -0.05936 1.87043 A49 1.85310 0.00982 0.00000 0.05965 0.05965 1.91276 D1 2.76705 0.00072 0.00000 -0.09501 -0.09542 2.67163 D2 0.59312 0.00065 0.00000 -0.11843 -0.11800 0.47512 D3 -1.42137 0.00026 0.00000 -0.12717 -0.12709 -1.54846 D4 -0.77022 -0.00006 0.00000 -0.12787 -0.12784 -0.89806 D5 -2.94414 -0.00014 0.00000 -0.15130 -0.15043 -3.09457 D6 1.32455 -0.00052 0.00000 -0.16003 -0.15951 1.16504 D7 0.98445 0.00006 0.00000 -0.11626 -0.11802 0.86642 D8 -1.18948 -0.00002 0.00000 -0.13969 -0.14061 -1.33008 D9 3.07921 -0.00040 0.00000 -0.14842 -0.14969 2.92952 D10 -0.02583 0.00097 0.00000 0.06105 0.06110 0.03527 D11 -2.97773 0.00053 0.00000 0.04736 0.04739 -2.93034 D12 -2.75414 0.00151 0.00000 0.09525 0.09479 -2.65935 D13 0.57715 0.00107 0.00000 0.08156 0.08108 0.65823 D14 1.75669 0.00011 0.00000 0.03179 0.03262 1.78931 D15 -1.19521 -0.00033 0.00000 0.01810 0.01891 -1.17630 D16 3.09199 -0.00165 0.00000 -0.05685 -0.05744 3.03455 D17 -0.98163 0.00022 0.00000 -0.01084 -0.01072 -0.99236 D18 1.13108 0.00185 0.00000 -0.00624 -0.00564 1.12545 D19 -1.12837 -0.00066 0.00000 -0.02903 -0.02941 -1.15778 D20 1.08119 0.00120 0.00000 0.01698 0.01731 1.09850 D21 -3.08928 0.00284 0.00000 0.02158 0.02240 -3.06688 D22 0.95858 -0.00093 0.00000 -0.06220 -0.06363 0.89495 D23 -3.11504 0.00094 0.00000 -0.01619 -0.01691 -3.13196 D24 -1.00233 0.00257 0.00000 -0.01159 -0.01182 -1.01416 D25 -1.03036 -0.00013 0.00000 -0.06667 -0.06698 -1.09734 D26 0.99456 -0.00020 0.00000 -0.06928 -0.06955 0.92502 D27 3.11650 0.00015 0.00000 -0.06475 -0.06421 3.05229 D28 2.43313 0.00151 0.00000 0.00571 0.00450 2.43763 D29 -1.82513 0.00144 0.00000 0.00310 0.00194 -1.82319 D30 0.29681 0.00180 0.00000 0.00763 0.00727 0.30408 D31 0.73083 0.00084 0.00000 -0.03227 -0.03000 0.70083 D32 2.75576 0.00077 0.00000 -0.03487 -0.03256 2.72320 D33 -1.40549 0.00113 0.00000 -0.03034 -0.02723 -1.43272 D34 2.94146 0.00075 0.00000 0.01814 0.01784 2.95930 D35 -0.01476 0.00018 0.00000 0.01780 0.01776 0.00299 D36 -0.53158 -0.00087 0.00000 -0.05673 -0.05648 -0.58807 D37 2.79538 -0.00144 0.00000 -0.05707 -0.05657 2.73881 D38 1.12156 0.00206 0.00000 0.04370 0.04340 1.16496 D39 -1.83466 0.00149 0.00000 0.04336 0.04331 -1.79135 D40 0.90259 -0.00155 0.00000 -0.08031 -0.08034 0.82225 D41 3.11170 -0.00172 0.00000 -0.08464 -0.08293 3.02877 D42 -1.24186 0.00172 0.00000 -0.02454 -0.02503 -1.26688 D43 -1.12852 -0.00380 0.00000 -0.11157 -0.11100 -1.23951 D44 1.08060 -0.00398 0.00000 -0.11590 -0.11359 0.96701 D45 3.01023 -0.00054 0.00000 -0.05580 -0.05569 2.95454 D46 3.00957 -0.00091 0.00000 -0.07542 -0.07542 2.93415 D47 -1.06451 -0.00108 0.00000 -0.07975 -0.07801 -1.14251 D48 0.86513 0.00236 0.00000 -0.01965 -0.02010 0.84502 D49 0.32035 -0.00149 0.00000 0.07606 0.07616 0.39651 D50 2.50315 -0.00100 0.00000 0.10537 0.10482 2.60798 D51 -1.75180 -0.00066 0.00000 0.11783 0.11783 -1.63397 D52 -1.81809 -0.00211 0.00000 0.07491 0.07539 -1.74270 D53 0.36471 -0.00162 0.00000 0.10421 0.10406 0.46877 D54 2.39295 -0.00128 0.00000 0.11667 0.11706 2.51001 D55 2.43470 -0.00085 0.00000 0.08964 0.09001 2.52472 D56 -1.66567 -0.00035 0.00000 0.11895 0.11867 -1.54700 D57 0.36256 -0.00001 0.00000 0.13140 0.13168 0.49424 D58 0.07557 -0.00006 0.00000 0.01270 0.01311 0.08868 D59 3.03135 0.00054 0.00000 0.01330 0.01343 3.04478 D60 -2.87763 -0.00049 0.00000 -0.00164 -0.00122 -2.87885 D61 0.07815 0.00011 0.00000 -0.00104 -0.00089 0.07725 D62 0.06907 0.00163 0.00000 0.08640 0.08715 0.15622 D63 -1.68858 0.00062 0.00000 0.03478 0.03395 -1.65463 D64 1.92024 0.00168 0.00000 0.06965 0.06864 1.98888 D65 1.83126 0.00092 0.00000 0.04555 0.04632 1.87758 D66 0.07360 -0.00008 0.00000 -0.00607 -0.00687 0.06673 D67 -2.60076 0.00097 0.00000 0.02879 0.02781 -2.57295 D68 -1.81734 0.00009 0.00000 0.04896 0.05080 -1.76654 D69 2.70819 -0.00092 0.00000 -0.00266 -0.00240 2.70579 D70 0.03383 0.00014 0.00000 0.03220 0.03228 0.06611 D71 1.09880 0.00201 0.00000 0.09225 0.09265 1.19145 D72 -2.06070 0.00381 0.00000 0.04689 0.04579 -2.01491 D73 -0.56148 -0.00024 0.00000 0.07037 0.07086 -0.49062 D74 2.56220 0.00156 0.00000 0.02501 0.02401 2.58620 D75 3.07055 -0.00067 0.00000 0.04429 0.04548 3.11603 D76 -0.08895 0.00112 0.00000 -0.00107 -0.00138 -0.09033 D77 -1.17525 0.00074 0.00000 -0.04060 -0.04108 -1.21633 D78 1.97144 0.00058 0.00000 -0.00480 -0.00498 1.96646 D79 -3.11593 -0.00110 0.00000 -0.08806 -0.08743 3.07983 D80 0.03076 -0.00125 0.00000 -0.05226 -0.05133 -0.02057 D81 0.46841 -0.00017 0.00000 -0.06472 -0.06521 0.40320 D82 -2.66808 -0.00033 0.00000 -0.02891 -0.02910 -2.69719 D83 3.06122 0.00107 0.00000 0.07607 0.07562 3.13684 D84 -0.08474 0.00127 0.00000 0.04584 0.04830 -0.03644 D85 -3.04947 0.00033 0.00000 -0.06702 -0.06425 -3.11372 D86 0.10749 -0.00144 0.00000 -0.03005 -0.03115 0.07634 Item Value Threshold Converged? Maximum Force 0.012879 0.000450 NO RMS Force 0.002638 0.000300 NO Maximum Displacement 0.380885 0.001800 NO RMS Displacement 0.078297 0.001200 NO Predicted change in Energy=-9.726683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.678690 -1.331416 0.096524 2 6 0 -1.507125 1.376894 0.077487 3 1 0 -1.335978 2.461811 -0.013832 4 1 0 -1.516270 -2.415224 -0.006284 5 6 0 -1.069663 0.735921 1.362023 6 1 0 0.043036 0.833484 1.481525 7 1 0 -1.519346 1.288693 2.230144 8 6 0 -1.459739 -0.727361 1.438218 9 1 0 -0.719306 -1.303581 2.048272 10 1 0 -2.452987 -0.807534 1.969205 11 8 0 -0.437736 2.018959 -3.181642 12 8 0 -0.324982 -2.369816 -2.797177 13 6 0 -2.546544 -0.637736 -0.749726 14 1 0 -3.126771 -1.152615 -1.531206 15 6 0 -2.486606 0.762393 -0.709479 16 1 0 -3.079948 1.361435 -1.417556 17 6 0 0.145282 0.688992 -1.114784 18 1 0 0.794859 1.384069 -0.572730 19 6 0 0.123832 -0.717838 -0.948799 20 1 0 0.695904 -1.305616 -0.230685 21 6 0 -0.215542 -1.259767 -2.301383 22 6 0 -0.262342 1.016721 -2.509358 23 8 0 -0.405846 -0.192037 -3.191320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713805 0.000000 3 H 3.810276 1.102124 0.000000 4 H 1.100723 3.793054 4.880372 0.000000 5 C 2.499257 1.500751 2.223195 3.464309 0.000000 6 H 3.093438 2.160930 2.605614 3.898603 1.123342 7 H 3.382705 2.154497 2.538751 4.326733 1.123123 8 C 1.487604 2.506336 3.506363 2.222311 1.516298 9 H 2.174974 3.419006 4.337135 2.468218 2.180196 10 H 2.093065 3.040555 3.983561 2.713791 2.159747 11 O 4.848850 3.489665 3.322344 5.559506 4.763445 12 O 3.359213 4.868162 5.666899 3.034850 5.243959 13 C 1.396603 2.413174 3.407962 2.184864 2.920205 14 H 2.185958 3.407280 4.309691 2.552114 4.021074 15 C 2.384618 1.398681 2.167001 3.396069 2.509890 16 H 3.392257 2.170061 2.494534 4.324342 3.486915 17 C 2.979294 2.150621 2.559123 3.691298 2.759142 18 H 3.733658 2.392063 2.452419 4.482946 2.764021 19 C 2.172157 2.846259 3.621516 2.541532 2.979555 20 H 2.397172 3.484849 4.285916 2.485015 3.133979 21 C 2.809964 3.778782 4.509813 2.880009 4.258267 22 C 3.782910 2.893264 3.077114 4.428990 3.964619 23 O 3.705163 3.789388 4.243169 4.039808 4.694112 6 7 8 9 10 6 H 0.000000 7 H 1.791280 0.000000 8 C 2.167128 2.166834 0.000000 9 H 2.338678 2.719012 1.119123 0.000000 10 H 3.026698 2.309532 1.129122 1.804983 0.000000 11 O 4.835454 5.566919 5.470819 6.202463 6.211402 12 O 5.357598 6.331284 4.682298 4.977020 5.448627 13 C 3.721410 3.694034 2.444643 3.407483 2.725834 14 H 4.803000 4.763565 3.431810 4.316404 3.581332 15 C 3.347333 3.139102 2.808278 3.872569 3.105020 16 H 4.293767 3.968184 3.891477 4.968592 4.070338 17 C 2.602336 3.784067 3.331661 3.837028 4.301346 18 H 2.255737 3.636034 3.685819 4.047939 4.670445 19 C 2.884372 4.102667 2.864549 3.168030 3.893942 20 H 2.816673 4.206358 2.786829 2.682624 3.873386 21 C 4.331161 5.359971 3.976946 4.378950 4.842375 22 C 4.006741 4.910896 4.478720 5.134648 5.308894 23 O 4.805066 5.729285 4.778063 5.365362 5.585753 11 12 13 14 15 11 O 0.000000 12 O 4.407025 0.000000 13 C 4.173645 3.482455 0.000000 14 H 4.473671 3.306703 1.101124 0.000000 15 C 3.447958 4.340719 1.401990 2.179978 0.000000 16 H 3.244321 4.838950 2.174213 2.517053 1.101036 17 C 2.525989 3.522486 3.023144 3.777732 2.663925 18 H 2.954453 4.504871 3.909475 4.767874 3.342633 19 C 3.576451 2.519319 2.678984 3.330863 3.010440 20 H 4.587601 2.960002 3.350960 4.040744 3.825477 21 C 3.402097 1.220655 2.868472 3.013289 3.432350 22 C 1.219512 3.399323 3.324321 3.723943 2.872560 23 O 2.211247 2.214635 3.277593 3.328982 3.376394 16 17 18 19 20 16 H 0.000000 17 C 3.308468 0.000000 18 H 3.965901 1.094945 0.000000 19 C 3.848028 1.416751 2.238240 0.000000 20 H 4.772723 2.250173 2.713152 1.090154 0.000000 21 C 3.982044 2.309951 3.316477 1.496110 2.262880 22 C 3.041343 1.489430 2.236771 2.364988 3.391730 23 O 3.565156 2.322059 3.283719 2.363456 3.349517 21 22 23 21 C 0.000000 22 C 2.286447 0.000000 23 O 1.402943 1.395264 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 1.327852 1.303722 -0.361333 2 6 0 1.310801 -1.401967 -0.152307 3 1 0 1.192040 -2.486769 0.001892 4 1 0 1.156445 2.386384 -0.261067 5 6 0 2.375743 -0.723150 0.658470 6 1 0 2.136711 -0.804452 1.753071 7 1 0 3.353022 -1.258766 0.519025 8 6 0 2.542108 0.736889 0.284615 9 1 0 2.872683 1.337273 1.169315 10 1 0 3.359951 0.818895 -0.489545 11 8 0 -2.105294 -2.114671 -0.162740 12 8 0 -1.866955 2.283543 -0.018596 13 6 0 0.816409 0.578365 -1.439657 14 1 0 0.249951 1.066145 -2.248156 15 6 0 0.864222 -0.819466 -1.342924 16 1 0 0.394381 -1.443436 -2.118933 17 6 0 -0.359416 -0.725361 1.021468 18 1 0 -0.038250 -1.398584 1.823045 19 6 0 -0.224168 0.684910 1.026676 20 1 0 0.262189 1.297626 1.785934 21 6 0 -1.409126 1.187939 0.264322 22 6 0 -1.544578 -1.093526 0.197911 23 8 0 -2.170025 0.095572 -0.178415 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2832114 0.8405884 0.6405966 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 468.1776037542 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 -0.003168 -0.000535 0.029832 Ang= -3.44 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) = -0.456060788916E-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 -0.000834279 -0.000945529 -0.004553121 2 6 -0.002865308 -0.004355246 0.002872110 3 1 0.000647655 -0.000602765 0.000423525 4 1 -0.001152487 -0.000013457 -0.000375151 5 6 0.003543377 0.004135772 -0.005588367 6 1 0.000442426 0.001026851 -0.000826724 7 1 -0.002202963 0.000695713 -0.001195388 8 6 0.000303579 -0.001332706 0.003278421 9 1 0.001808401 0.000063684 -0.001886471 10 1 0.001184801 -0.000543763 0.002343759 11 8 -0.000571792 0.005018999 0.003454531 12 8 -0.000369655 -0.002785792 0.002779743 13 6 0.001431275 0.006968381 -0.001870384 14 1 0.000357052 0.000571993 0.001141813 15 6 -0.000603230 -0.002422758 -0.001339794 16 1 0.000133659 -0.000354644 -0.000224210 17 6 -0.002422167 0.004909358 0.017584244 18 1 -0.000566567 -0.000604823 0.000791529 19 6 -0.003552261 0.005487570 -0.013313889 20 1 0.001069361 0.000974711 0.000394046 21 6 0.003916760 -0.003857869 0.005181162 22 6 0.008048828 -0.004652720 0.005554037 23 8 -0.007746465 -0.007380960 -0.014625421 ------------------------------------------------------------------- Cartesian Forces: Max 0.017584244 RMS 0.004405263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013263614 RMS 0.002446803 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 --- -0.04594 -0.00208 0.00420 0.00632 0.01051 Eigenvalues --- 0.01290 0.01534 0.01578 0.02038 0.02589 Eigenvalues --- 0.02789 0.02978 0.03105 0.03263 0.03924 Eigenvalues --- 0.04027 0.04187 0.04599 0.04794 0.05023 Eigenvalues --- 0.05153 0.05867 0.06560 0.06832 0.07412 Eigenvalues --- 0.07501 0.07736 0.07929 0.09898 0.10859 Eigenvalues --- 0.11157 0.11285 0.11839 0.12924 0.13257 Eigenvalues --- 0.15642 0.16027 0.17250 0.25299 0.26675 Eigenvalues --- 0.28748 0.30829 0.32123 0.32137 0.32500 Eigenvalues --- 0.33043 0.33419 0.35842 0.36212 0.37101 Eigenvalues --- 0.39074 0.40422 0.40825 0.41125 0.43667 Eigenvalues --- 0.47674 0.49348 0.51578 0.67438 0.74735 Eigenvalues --- 0.96288 1.16921 1.29967 Eigenvectors required to have negative eigenvalues: R8 R4 D36 D69 D30 1 -0.50457 -0.48722 -0.16555 -0.16327 0.15774 D37 D13 D29 D12 D4 1 -0.15714 0.15429 0.15311 0.15023 -0.14808 RFO step: Lambda0=6.191214631D-05 Lambda=-6.42568132D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07175027 RMS(Int)= 0.00380042 Iteration 2 RMS(Cart)= 0.00461233 RMS(Int)= 0.00079968 Iteration 3 RMS(Cart)= 0.00000902 RMS(Int)= 0.00079962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08006 -0.00012 0.00000 0.00114 0.00114 2.08120 R2 2.81116 0.00271 0.00000 0.00504 0.00431 2.81548 R3 2.63920 0.00173 0.00000 -0.00308 -0.00344 2.63576 R4 4.10478 -0.00262 0.00000 -0.00278 -0.00323 4.10156 R5 2.08271 -0.00053 0.00000 0.00052 0.00052 2.08323 R6 2.83601 -0.00700 0.00000 -0.01451 -0.01373 2.82227 R7 2.64312 0.00009 0.00000 -0.00700 -0.00664 2.63649 R8 4.06408 -0.00374 0.00000 0.00445 0.00485 4.06893 R9 2.12281 0.00044 0.00000 0.00016 0.00016 2.12296 R10 2.12239 0.00030 0.00000 0.00262 0.00262 2.12501 R11 2.86539 0.00117 0.00000 0.00725 0.00737 2.87276 R12 2.11484 0.00014 0.00000 0.00363 0.00363 2.11846 R13 2.13373 0.00010 0.00000 -0.00292 -0.00292 2.13081 R14 2.30454 0.00230 0.00000 0.00197 0.00197 2.30651 R15 2.30670 0.00144 0.00000 0.00062 0.00062 2.30733 R16 2.08082 -0.00127 0.00000 -0.00125 -0.00125 2.07957 R17 2.64938 -0.00382 0.00000 -0.00542 -0.00541 2.64397 R18 2.08066 -0.00012 0.00000 0.00000 0.00000 2.08065 R19 2.06915 -0.00033 0.00000 -0.00214 -0.00214 2.06701 R20 2.67727 -0.00524 0.00000 -0.00875 -0.00946 2.66781 R21 2.81461 -0.00184 0.00000 0.00434 0.00410 2.81872 R22 2.06009 0.00030 0.00000 0.00313 0.00313 2.06322 R23 2.82724 -0.00129 0.00000 -0.00968 -0.00978 2.81746 R24 2.65118 0.00477 0.00000 0.00903 0.00955 2.66073 R25 2.63667 0.01326 0.00000 0.02004 0.02048 2.65715 A1 2.05143 -0.00026 0.00000 -0.01520 -0.01416 2.03726 A2 2.12252 0.00056 0.00000 -0.01074 -0.01073 2.11180 A3 1.68176 -0.00029 0.00000 0.01542 0.01536 1.69712 A4 2.02225 0.00015 0.00000 0.03985 0.03837 2.06062 A5 1.76929 -0.00213 0.00000 -0.05788 -0.05918 1.71012 A6 1.65465 0.00138 0.00000 0.00865 0.01011 1.66477 A7 2.03319 -0.00170 0.00000 -0.00725 -0.00676 2.02643 A8 2.08818 -0.00072 0.00000 0.00122 0.00121 2.08939 A9 1.72098 0.00118 0.00000 0.00132 0.00139 1.72237 A10 2.09217 0.00305 0.00000 0.01521 0.01444 2.10661 A11 1.68498 -0.00393 0.00000 -0.03231 -0.03302 1.65196 A12 1.65651 0.00118 0.00000 0.00762 0.00817 1.66468 A13 1.92058 -0.00131 0.00000 -0.00523 -0.00447 1.91611 A14 1.91205 -0.00086 0.00000 -0.01667 -0.01552 1.89653 A15 1.96080 0.00045 0.00000 0.01634 0.01309 1.97389 A16 1.84587 0.00075 0.00000 0.00634 0.00578 1.85166 A17 1.91058 0.00132 0.00000 0.00120 0.00203 1.91261 A18 1.91041 -0.00033 0.00000 -0.00265 -0.00145 1.90896 A19 1.96536 -0.00166 0.00000 0.01978 0.01442 1.97978 A20 1.96055 -0.00051 0.00000 -0.02489 -0.02291 1.93763 A21 1.83987 0.00182 0.00000 0.01823 0.01929 1.85915 A22 1.93272 0.00156 0.00000 -0.01123 -0.00971 1.92301 A23 1.89489 -0.00088 0.00000 0.00353 0.00470 1.89959 A24 1.86408 -0.00029 0.00000 -0.00418 -0.00482 1.85926 A25 2.12378 -0.00031 0.00000 -0.01171 -0.01094 2.11284 A26 2.03988 0.00040 0.00000 0.01736 0.01572 2.05560 A27 2.10584 -0.00004 0.00000 -0.00570 -0.00482 2.10102 A28 2.07699 -0.00064 0.00000 -0.00554 -0.00643 2.07056 A29 2.09461 0.00077 0.00000 0.00544 0.00590 2.10051 A30 2.09653 -0.00015 0.00000 0.00187 0.00229 2.09882 A31 1.54911 -0.00077 0.00000 0.00220 0.00223 1.55134 A32 1.81423 0.00331 0.00000 0.04249 0.04124 1.85547 A33 1.81153 -0.00070 0.00000 -0.02826 -0.02682 1.78472 A34 2.19117 0.00163 0.00000 0.00484 0.00430 2.19547 A35 2.07854 0.00193 0.00000 0.01848 0.01864 2.09717 A36 1.90080 -0.00427 0.00000 -0.03112 -0.03089 1.86992 A37 1.92777 -0.00220 0.00000 -0.02931 -0.03074 1.89703 A38 1.53695 0.00161 0.00000 0.01092 0.01122 1.54817 A39 1.71582 -0.00256 0.00000 0.01108 0.01212 1.72794 A40 2.22009 -0.00233 0.00000 -0.01597 -0.01634 2.20375 A41 1.83092 0.00657 0.00000 0.02910 0.02943 1.86035 A42 2.11679 -0.00315 0.00000 -0.01054 -0.01045 2.10634 A43 2.37021 -0.00470 0.00000 -0.02125 -0.02137 2.34884 A44 2.00677 0.00339 0.00000 0.02140 0.02128 2.02805 A45 1.90559 0.00134 0.00000 0.00131 0.00068 1.90627 A46 2.39847 -0.00928 0.00000 -0.04061 -0.04056 2.35791 A47 2.01279 0.00317 0.00000 0.01200 0.01208 2.02487 A48 1.87043 0.00621 0.00000 0.03049 0.02978 1.90021 A49 1.91276 -0.00963 0.00000 -0.02673 -0.02648 1.88628 D1 2.67163 0.00075 0.00000 0.12456 0.12428 2.79591 D2 0.47512 0.00040 0.00000 0.14393 0.14432 0.61944 D3 -1.54846 -0.00007 0.00000 0.15075 0.15055 -1.39790 D4 -0.89806 0.00193 0.00000 0.15424 0.15452 -0.74354 D5 -3.09457 0.00158 0.00000 0.17360 0.17456 -2.92001 D6 1.16504 0.00111 0.00000 0.18043 0.18079 1.34583 D7 0.86642 0.00243 0.00000 0.14527 0.14399 1.01042 D8 -1.33008 0.00208 0.00000 0.16464 0.16403 -1.16605 D9 2.92952 0.00160 0.00000 0.17146 0.17027 3.09979 D10 0.03527 -0.00020 0.00000 -0.02082 -0.02095 0.01431 D11 -2.93034 -0.00048 0.00000 -0.02007 -0.02028 -2.95062 D12 -2.65935 -0.00121 0.00000 -0.05136 -0.05237 -2.71172 D13 0.65823 -0.00149 0.00000 -0.05061 -0.05169 0.60653 D14 1.78931 0.00045 0.00000 0.00096 0.00150 1.79081 D15 -1.17630 0.00016 0.00000 0.00171 0.00217 -1.17412 D16 3.03455 0.00181 0.00000 0.03767 0.03807 3.07262 D17 -0.99236 -0.00059 0.00000 0.01743 0.01747 -0.97488 D18 1.12545 -0.00367 0.00000 0.00895 0.00940 1.13485 D19 -1.15778 0.00093 0.00000 0.01219 0.01364 -1.14414 D20 1.09850 -0.00148 0.00000 -0.00805 -0.00695 1.09155 D21 -3.06688 -0.00455 0.00000 -0.01653 -0.01502 -3.08191 D22 0.89495 0.00103 0.00000 0.04438 0.04426 0.93921 D23 -3.13196 -0.00137 0.00000 0.02414 0.02366 -3.10829 D24 -1.01416 -0.00445 0.00000 0.01566 0.01559 -0.99856 D25 -1.09734 0.00110 0.00000 0.11462 0.11430 -0.98305 D26 0.92502 0.00076 0.00000 0.10966 0.10991 1.03493 D27 3.05229 0.00004 0.00000 0.10555 0.10582 -3.12507 D28 2.43763 -0.00040 0.00000 0.08978 0.08936 2.52700 D29 -1.82319 -0.00074 0.00000 0.08482 0.08498 -1.73821 D30 0.30408 -0.00146 0.00000 0.08070 0.08089 0.38497 D31 0.70083 -0.00007 0.00000 0.09705 0.09702 0.79786 D32 2.72320 -0.00041 0.00000 0.09210 0.09264 2.81583 D33 -1.43272 -0.00113 0.00000 0.08798 0.08855 -1.34417 D34 2.95930 -0.00023 0.00000 -0.00569 -0.00549 2.95381 D35 0.00299 -0.00011 0.00000 -0.01670 -0.01671 -0.01372 D36 -0.58807 0.00112 0.00000 0.01817 0.01870 -0.56937 D37 2.73881 0.00125 0.00000 0.00716 0.00748 2.74629 D38 1.16496 -0.00217 0.00000 -0.01210 -0.01234 1.15262 D39 -1.79135 -0.00205 0.00000 -0.02311 -0.02357 -1.81491 D40 0.82225 -0.00016 0.00000 0.03960 0.03952 0.86176 D41 3.02877 0.00183 0.00000 0.05193 0.05203 3.08079 D42 -1.26688 -0.00187 0.00000 0.02310 0.02268 -1.24421 D43 -1.23951 0.00226 0.00000 0.05433 0.05358 -1.18593 D44 0.96701 0.00425 0.00000 0.06667 0.06609 1.03310 D45 2.95454 0.00055 0.00000 0.03784 0.03674 2.99128 D46 2.93415 -0.00041 0.00000 0.04285 0.04293 2.97708 D47 -1.14251 0.00158 0.00000 0.05518 0.05544 -1.08707 D48 0.84502 -0.00212 0.00000 0.02635 0.02609 0.87111 D49 0.39651 0.00014 0.00000 -0.15458 -0.15496 0.24154 D50 2.60798 -0.00059 0.00000 -0.18136 -0.18209 2.42589 D51 -1.63397 -0.00058 0.00000 -0.19071 -0.19065 -1.82462 D52 -1.74270 0.00057 0.00000 -0.15989 -0.15972 -1.90242 D53 0.46877 -0.00016 0.00000 -0.18667 -0.18685 0.28192 D54 2.51001 -0.00015 0.00000 -0.19603 -0.19541 2.31460 D55 2.52472 -0.00088 0.00000 -0.16668 -0.16699 2.35772 D56 -1.54700 -0.00161 0.00000 -0.19346 -0.19412 -1.74112 D57 0.49424 -0.00160 0.00000 -0.20282 -0.20268 0.29156 D58 0.08868 -0.00059 0.00000 -0.03115 -0.03141 0.05728 D59 3.04478 -0.00061 0.00000 -0.01974 -0.01980 3.02498 D60 -2.87885 -0.00084 0.00000 -0.02972 -0.03006 -2.90890 D61 0.07725 -0.00086 0.00000 -0.01831 -0.01845 0.05880 D62 0.15622 -0.00207 0.00000 -0.06463 -0.06437 0.09186 D63 -1.65463 -0.00104 0.00000 -0.04501 -0.04468 -1.69931 D64 1.98888 -0.00279 0.00000 -0.04979 -0.04952 1.93935 D65 1.87758 0.00005 0.00000 -0.02776 -0.02785 1.84973 D66 0.06673 0.00108 0.00000 -0.00814 -0.00816 0.05857 D67 -2.57295 -0.00067 0.00000 -0.01292 -0.01301 -2.58596 D68 -1.76654 -0.00112 0.00000 -0.04002 -0.03994 -1.80648 D69 2.70579 -0.00010 0.00000 -0.02040 -0.02025 2.68554 D70 0.06611 -0.00185 0.00000 -0.02518 -0.02509 0.04102 D71 1.19145 -0.00181 0.00000 -0.03236 -0.03194 1.15952 D72 -2.01491 0.00058 0.00000 0.00960 0.00991 -2.00500 D73 -0.49062 -0.00109 0.00000 -0.02409 -0.02405 -0.51467 D74 2.58620 0.00130 0.00000 0.01787 0.01779 2.60400 D75 3.11603 -0.00006 0.00000 -0.00947 -0.00913 3.10690 D76 -0.09033 0.00233 0.00000 0.03249 0.03272 -0.05762 D77 -1.21633 0.00026 0.00000 0.03883 0.03801 -1.17833 D78 1.96646 -0.00073 0.00000 -0.01077 -0.01147 1.95499 D79 3.07983 0.00170 0.00000 0.05822 0.05818 3.13801 D80 -0.02057 0.00071 0.00000 0.00862 0.00870 -0.01186 D81 0.40320 0.00003 0.00000 0.05672 0.05670 0.45991 D82 -2.69719 -0.00096 0.00000 0.00712 0.00722 -2.68997 D83 3.13684 0.00043 0.00000 -0.02510 -0.02619 3.11065 D84 -0.03644 0.00099 0.00000 0.01202 0.01206 -0.02437 D85 -3.11372 -0.00071 0.00000 0.00306 0.00408 -3.10964 D86 0.07634 -0.00194 0.00000 -0.02590 -0.02638 0.04996 Item Value Threshold Converged? Maximum Force 0.013264 0.000450 NO RMS Force 0.002447 0.000300 NO Maximum Displacement 0.372071 0.001800 NO RMS Displacement 0.071719 0.001200 NO Predicted change in Energy=-4.806996D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709272 -1.321855 0.087935 2 6 0 -1.538766 1.391248 0.054347 3 1 0 -1.348892 2.471848 -0.053068 4 1 0 -1.587221 -2.412576 -0.003439 5 6 0 -1.112046 0.774203 1.345724 6 1 0 -0.018006 0.965087 1.515200 7 1 0 -1.652283 1.289507 2.186631 8 6 0 -1.384829 -0.719872 1.411609 9 1 0 -0.522415 -1.249565 1.893687 10 1 0 -2.280641 -0.897618 2.072936 11 8 0 -0.368804 2.039792 -3.083334 12 8 0 -0.389590 -2.384644 -2.789182 13 6 0 -2.569237 -0.621913 -0.758211 14 1 0 -3.156680 -1.143757 -1.528669 15 6 0 -2.502075 0.775543 -0.745303 16 1 0 -3.081236 1.365489 -1.472499 17 6 0 0.149824 0.652226 -1.058635 18 1 0 0.796016 1.317669 -0.478936 19 6 0 0.108096 -0.755057 -0.954546 20 1 0 0.673907 -1.367592 -0.249769 21 6 0 -0.230156 -1.272430 -2.311305 22 6 0 -0.218669 1.000333 -2.461456 23 8 0 -0.399528 -0.187232 -3.192280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718663 0.000000 3 H 3.813390 1.102400 0.000000 4 H 1.101326 3.804572 4.890488 0.000000 5 C 2.516380 1.493483 2.212401 3.493077 0.000000 6 H 3.182384 2.151375 2.549716 4.022102 1.123425 7 H 3.350669 2.137726 2.550731 4.301866 1.124508 8 C 1.489886 2.514495 3.511929 2.215529 1.520200 9 H 2.162082 3.374913 4.280402 2.466879 2.177973 10 H 2.108712 3.140699 4.091620 2.662191 2.165510 11 O 4.811909 3.410932 3.213994 5.549223 4.665906 12 O 3.338994 4.864526 5.656155 3.032403 5.253351 13 C 1.394784 2.403110 3.399680 2.177272 2.915319 14 H 2.177181 3.398505 4.303266 2.529709 4.015125 15 C 2.392050 1.395169 2.164825 3.398739 2.510891 16 H 3.396919 2.170515 2.497965 4.320184 3.488511 17 C 2.944122 2.153188 2.562877 3.677469 2.718112 18 H 3.683056 2.396041 2.472676 4.452039 2.695448 19 C 2.170450 2.887325 3.653545 2.554619 3.019706 20 H 2.407421 3.549592 4.344158 2.503072 3.212866 21 C 2.818967 3.795253 4.513405 2.909950 4.282557 22 C 3.756839 2.867879 3.040245 4.422978 3.917126 23 O 3.709799 3.785505 4.222162 4.065893 4.693135 6 7 8 9 10 6 H 0.000000 7 H 1.796365 0.000000 8 C 2.172101 2.170205 0.000000 9 H 2.302687 2.794513 1.121042 0.000000 10 H 2.983330 2.278437 1.127575 1.802042 0.000000 11 O 4.735458 5.475653 5.371458 5.967764 6.234630 12 O 5.466852 6.312882 4.626944 4.820302 5.424712 13 C 3.767724 3.628556 2.473971 3.408224 2.859142 14 H 4.854239 4.689076 3.458954 4.320077 3.714779 15 C 3.363985 3.095568 2.852502 3.870967 3.284961 16 H 4.297679 3.928984 3.942664 4.971648 4.281672 17 C 2.598205 3.766360 3.215574 3.575601 4.256279 18 H 2.182550 3.619421 3.532962 3.736080 4.570051 19 C 3.012381 4.140793 2.797991 2.958803 3.859020 20 H 3.005869 4.290382 2.723621 2.457544 3.787504 21 C 4.437750 5.368183 3.936836 4.215198 4.854538 22 C 3.981871 4.872738 4.395413 4.911372 5.330539 23 O 4.861457 5.716890 4.738176 5.197183 5.636109 11 12 13 14 15 11 O 0.000000 12 O 4.434251 0.000000 13 C 4.163265 3.461636 0.000000 14 H 4.508239 3.284125 1.100462 0.000000 15 C 3.408161 4.315879 1.399129 2.173910 0.000000 16 H 3.225951 4.800219 2.173043 2.511008 1.101035 17 C 2.508729 3.536713 3.017777 3.792025 2.673191 18 H 2.942984 4.522170 3.894214 4.773297 3.352948 19 C 3.545469 2.503824 2.687822 3.337584 3.033070 20 H 4.552647 2.934968 3.366382 4.044636 3.863346 21 C 3.403831 1.220985 2.882113 3.032098 3.436302 22 C 1.220552 3.405097 3.325341 3.754879 2.865249 23 O 2.229898 2.234101 3.289571 3.359231 3.366799 16 17 18 19 20 16 H 0.000000 17 C 3.334633 0.000000 18 H 4.002817 1.093814 0.000000 19 C 3.864820 1.411744 2.235091 0.000000 20 H 4.802696 2.237988 2.697787 1.091810 0.000000 21 C 3.973772 2.327632 3.334549 1.490934 2.253068 22 C 3.050518 1.491601 2.249594 2.336439 3.360850 23 O 3.544030 2.357736 3.325099 2.363802 3.347219 21 22 23 21 C 0.000000 22 C 2.277746 0.000000 23 O 1.407998 1.406102 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 1.290643 1.335261 -0.361984 2 6 0 1.330021 -1.378890 -0.210448 3 1 0 1.217453 -2.465845 -0.065040 4 1 0 1.114168 2.418982 -0.276397 5 6 0 2.384482 -0.711787 0.610270 6 1 0 2.200576 -0.911029 1.700483 7 1 0 3.377723 -1.181508 0.370785 8 6 0 2.465315 0.787578 0.372827 9 1 0 2.618168 1.325324 1.344526 10 1 0 3.371291 1.007448 -0.261437 11 8 0 -1.983601 -2.182334 -0.116385 12 8 0 -1.904525 2.250600 -0.042709 13 6 0 0.800736 0.611350 -1.448890 14 1 0 0.237645 1.107248 -2.253893 15 6 0 0.856244 -0.785010 -1.380635 16 1 0 0.383071 -1.397912 -2.163410 17 6 0 -0.301357 -0.714536 1.027881 18 1 0 0.069117 -1.363155 1.826925 19 6 0 -0.254922 0.696430 1.021481 20 1 0 0.200313 1.331103 1.784371 21 6 0 -1.452482 1.158337 0.262946 22 6 0 -1.492465 -1.118761 0.226173 23 8 0 -2.180228 0.037924 -0.181485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671009 0.8544974 0.6477253 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 468.5662169506 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 -0.002738 -0.000431 -0.012932 Ang= -1.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.501191241556E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127428 0.001701541 -0.001870936 2 6 -0.000736032 -0.001731558 0.000067132 3 1 0.000158137 -0.000117599 0.000087873 4 1 -0.000753698 -0.000040463 -0.000483135 5 6 0.001077916 0.000936377 -0.002017697 6 1 0.000031699 0.000652712 0.000298477 7 1 -0.001151935 0.000004132 -0.000614287 8 6 0.000194067 -0.001348416 0.001237116 9 1 0.000810574 0.000147265 -0.001221553 10 1 0.000497862 -0.000331884 0.000637761 11 8 0.000121418 0.000494363 0.000790022 12 8 0.000894277 0.000309642 -0.000164205 13 6 0.000831656 0.001987691 0.000111831 14 1 -0.000414629 0.000044668 0.000554593 15 6 -0.000460518 -0.000978942 0.000451109 16 1 0.000256601 -0.000233591 -0.000130385 17 6 -0.001232511 -0.000911019 0.002345999 18 1 -0.000681185 0.000244625 -0.000141993 19 6 0.000341346 0.002049196 -0.003174070 20 1 -0.000020101 0.000219010 0.000613434 21 6 -0.001265168 -0.001794012 0.002398299 22 6 0.003565920 0.000400836 0.001120899 23 8 -0.002193123 -0.001704575 -0.000896284 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565920 RMS 0.001144277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002133641 RMS 0.000599739 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 --- -0.04656 0.00081 0.00219 0.00467 0.01023 Eigenvalues --- 0.01336 0.01490 0.01582 0.02034 0.02592 Eigenvalues --- 0.02777 0.02983 0.03112 0.03257 0.03997 Eigenvalues --- 0.04027 0.04198 0.04607 0.04796 0.04990 Eigenvalues --- 0.05171 0.05972 0.06603 0.06891 0.07408 Eigenvalues --- 0.07490 0.07729 0.08108 0.09943 0.10885 Eigenvalues --- 0.11184 0.11312 0.11880 0.12861 0.13300 Eigenvalues --- 0.15696 0.16139 0.17377 0.25327 0.26830 Eigenvalues --- 0.28905 0.30777 0.32131 0.32141 0.32530 Eigenvalues --- 0.33058 0.33428 0.35883 0.36366 0.37204 Eigenvalues --- 0.39085 0.40406 0.40826 0.41124 0.43643 Eigenvalues --- 0.47726 0.49361 0.51573 0.67566 0.74779 Eigenvalues --- 0.96417 1.16935 1.29937 Eigenvectors required to have negative eigenvalues: R8 R4 D36 D30 D69 1 -0.50271 -0.48596 -0.16607 0.16575 -0.16374 D29 D13 D37 D28 D12 1 0.16131 0.15798 -0.15778 0.15525 0.15484 RFO step: Lambda0=2.942534256D-05 Lambda=-2.26096819D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05508286 RMS(Int)= 0.00227034 Iteration 2 RMS(Cart)= 0.00278109 RMS(Int)= 0.00061048 Iteration 3 RMS(Cart)= 0.00000856 RMS(Int)= 0.00061044 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08120 0.00000 0.00000 0.00245 0.00245 2.08365 R2 2.81548 -0.00009 0.00000 -0.00034 -0.00040 2.81508 R3 2.63576 -0.00028 0.00000 -0.00403 -0.00445 2.63131 R4 4.10156 -0.00140 0.00000 0.01773 0.01734 4.11889 R5 2.08323 -0.00010 0.00000 0.00138 0.00138 2.08462 R6 2.82227 -0.00213 0.00000 -0.01045 -0.01012 2.81215 R7 2.63649 -0.00039 0.00000 -0.00984 -0.00994 2.62654 R8 4.06893 -0.00067 0.00000 0.00441 0.00494 4.07387 R9 2.12296 0.00019 0.00000 -0.00090 -0.00090 2.12207 R10 2.12501 0.00010 0.00000 0.00306 0.00306 2.12807 R11 2.87276 0.00013 0.00000 0.00758 0.00795 2.88072 R12 2.11846 0.00003 0.00000 0.00029 0.00029 2.11875 R13 2.13081 0.00003 0.00000 -0.00108 -0.00108 2.12973 R14 2.30651 0.00000 0.00000 -0.00335 -0.00335 2.30316 R15 2.30733 -0.00033 0.00000 -0.00048 -0.00048 2.30685 R16 2.07957 -0.00019 0.00000 -0.00084 -0.00084 2.07873 R17 2.64397 -0.00161 0.00000 -0.00637 -0.00693 2.63704 R18 2.08065 -0.00017 0.00000 -0.00186 -0.00186 2.07879 R19 2.06701 -0.00033 0.00000 -0.00217 -0.00217 2.06484 R20 2.66781 -0.00153 0.00000 -0.00219 -0.00216 2.66565 R21 2.81872 -0.00166 0.00000 -0.01185 -0.01236 2.80636 R22 2.06322 0.00026 0.00000 0.00385 0.00385 2.06708 R23 2.81746 -0.00120 0.00000 -0.01240 -0.01199 2.80547 R24 2.66073 -0.00001 0.00000 0.01543 0.01586 2.67659 R25 2.65715 0.00195 0.00000 0.00806 0.00790 2.66504 A1 2.03726 -0.00015 0.00000 0.00420 0.00422 2.04148 A2 2.11180 -0.00011 0.00000 -0.02030 -0.02097 2.09083 A3 1.69712 -0.00011 0.00000 0.00409 0.00486 1.70198 A4 2.06062 0.00028 0.00000 0.02007 0.02083 2.08145 A5 1.71012 -0.00096 0.00000 -0.06533 -0.06653 1.64359 A6 1.66477 0.00099 0.00000 0.04904 0.04959 1.71436 A7 2.02643 -0.00045 0.00000 -0.01510 -0.01499 2.01144 A8 2.08939 -0.00008 0.00000 -0.00174 -0.00208 2.08731 A9 1.72237 0.00027 0.00000 -0.00391 -0.00405 1.71833 A10 2.10661 0.00060 0.00000 0.01566 0.01590 2.12251 A11 1.65196 -0.00133 0.00000 -0.03448 -0.03532 1.61664 A12 1.66468 0.00085 0.00000 0.04048 0.04088 1.70556 A13 1.91611 -0.00041 0.00000 0.00046 0.00068 1.91678 A14 1.89653 -0.00031 0.00000 -0.01425 -0.01403 1.88250 A15 1.97389 0.00024 0.00000 0.00117 0.00017 1.97405 A16 1.85166 0.00022 0.00000 0.00611 0.00600 1.85765 A17 1.91261 0.00045 0.00000 0.01448 0.01456 1.92717 A18 1.90896 -0.00019 0.00000 -0.00796 -0.00756 1.90140 A19 1.97978 -0.00075 0.00000 -0.00428 -0.00585 1.97393 A20 1.93763 -0.00012 0.00000 -0.00867 -0.00815 1.92949 A21 1.85915 0.00041 0.00000 0.00655 0.00698 1.86613 A22 1.92301 0.00056 0.00000 0.00328 0.00350 1.92651 A23 1.89959 -0.00009 0.00000 -0.00170 -0.00104 1.89855 A24 1.85926 0.00003 0.00000 0.00570 0.00548 1.86474 A25 2.11284 -0.00006 0.00000 -0.00123 -0.00098 2.11186 A26 2.05560 0.00010 0.00000 0.00352 0.00281 2.05841 A27 2.10102 -0.00002 0.00000 0.00109 0.00131 2.10233 A28 2.07056 -0.00018 0.00000 -0.00917 -0.00950 2.06106 A29 2.10051 0.00025 0.00000 0.00862 0.00878 2.10928 A30 2.09882 -0.00009 0.00000 -0.00001 0.00015 2.09897 A31 1.55134 0.00002 0.00000 0.00589 0.00539 1.55673 A32 1.85547 0.00028 0.00000 0.00054 0.00043 1.85590 A33 1.78472 0.00001 0.00000 -0.00487 -0.00411 1.78061 A34 2.19547 0.00051 0.00000 0.03797 0.03816 2.23363 A35 2.09717 -0.00029 0.00000 -0.03746 -0.03671 2.06046 A36 1.86992 -0.00038 0.00000 -0.00275 -0.00383 1.86609 A37 1.89703 -0.00024 0.00000 -0.00869 -0.00922 1.88782 A38 1.54817 0.00016 0.00000 -0.01059 -0.01017 1.53800 A39 1.72794 -0.00087 0.00000 -0.04087 -0.03992 1.68801 A40 2.20375 -0.00033 0.00000 0.00126 0.00073 2.20448 A41 1.86035 0.00130 0.00000 0.00962 0.00834 1.86869 A42 2.10634 -0.00060 0.00000 0.01873 0.01844 2.12478 A43 2.34884 0.00027 0.00000 0.01024 0.01097 2.35981 A44 2.02805 0.00004 0.00000 -0.00853 -0.00778 2.02027 A45 1.90627 -0.00031 0.00000 -0.00157 -0.00323 1.90304 A46 2.35791 -0.00128 0.00000 -0.01534 -0.01401 2.34390 A47 2.02487 0.00088 0.00000 0.00432 0.00564 2.03051 A48 1.90021 0.00042 0.00000 0.01035 0.00712 1.90733 A49 1.88628 -0.00097 0.00000 -0.00816 -0.01127 1.87500 D1 2.79591 0.00039 0.00000 0.05460 0.05428 2.85019 D2 0.61944 0.00031 0.00000 0.06040 0.06044 0.67988 D3 -1.39790 0.00011 0.00000 0.05436 0.05419 -1.34372 D4 -0.74354 0.00040 0.00000 0.05997 0.06007 -0.68347 D5 -2.92001 0.00033 0.00000 0.06576 0.06623 -2.85378 D6 1.34583 0.00012 0.00000 0.05972 0.05998 1.40581 D7 1.01042 0.00107 0.00000 0.08451 0.08365 1.09407 D8 -1.16605 0.00100 0.00000 0.09031 0.08981 -1.07624 D9 3.09979 0.00079 0.00000 0.08426 0.08356 -3.09983 D10 0.01431 0.00003 0.00000 0.03363 0.03374 0.04805 D11 -2.95062 -0.00006 0.00000 0.01196 0.01223 -2.93839 D12 -2.71172 0.00002 0.00000 0.02168 0.02145 -2.69028 D13 0.60653 -0.00008 0.00000 0.00001 -0.00006 0.60647 D14 1.79081 0.00050 0.00000 0.06505 0.06534 1.85614 D15 -1.17412 0.00041 0.00000 0.04338 0.04382 -1.13030 D16 3.07262 -0.00005 0.00000 -0.02829 -0.02809 3.04453 D17 -0.97488 -0.00040 0.00000 -0.03334 -0.03345 -1.00834 D18 1.13485 -0.00104 0.00000 -0.01894 -0.01834 1.11651 D19 -1.14414 -0.00044 0.00000 -0.03740 -0.03640 -1.18054 D20 1.09155 -0.00079 0.00000 -0.04245 -0.04176 1.04978 D21 -3.08191 -0.00143 0.00000 -0.02805 -0.02665 -3.10855 D22 0.93921 -0.00013 0.00000 -0.01852 -0.01877 0.92044 D23 -3.10829 -0.00047 0.00000 -0.02357 -0.02414 -3.13243 D24 -0.99856 -0.00111 0.00000 -0.00917 -0.00902 -1.00758 D25 -0.98305 0.00048 0.00000 0.06017 0.06000 -0.92304 D26 1.03493 0.00034 0.00000 0.05973 0.05969 1.09462 D27 -3.12507 0.00003 0.00000 0.04027 0.04047 -3.08460 D28 2.52700 0.00031 0.00000 0.06426 0.06419 2.59119 D29 -1.73821 0.00017 0.00000 0.06383 0.06388 -1.67433 D30 0.38497 -0.00014 0.00000 0.04437 0.04466 0.42963 D31 0.79786 0.00002 0.00000 0.03505 0.03528 0.83314 D32 2.81583 -0.00012 0.00000 0.03461 0.03497 2.85080 D33 -1.34417 -0.00043 0.00000 0.01515 0.01575 -1.32842 D34 2.95381 0.00011 0.00000 0.01988 0.01987 2.97368 D35 -0.01372 0.00021 0.00000 0.02350 0.02357 0.00985 D36 -0.56937 0.00022 0.00000 0.01305 0.01306 -0.55631 D37 2.74629 0.00032 0.00000 0.01668 0.01676 2.76305 D38 1.15262 -0.00071 0.00000 0.00024 0.00006 1.15268 D39 -1.81491 -0.00061 0.00000 0.00387 0.00376 -1.81115 D40 0.86176 -0.00022 0.00000 -0.03967 -0.03961 0.82216 D41 3.08079 0.00039 0.00000 0.00278 0.00300 3.08379 D42 -1.24421 0.00008 0.00000 -0.00203 -0.00272 -1.24693 D43 -1.18593 0.00048 0.00000 -0.01614 -0.01661 -1.20254 D44 1.03310 0.00109 0.00000 0.02631 0.02599 1.05909 D45 2.99128 0.00078 0.00000 0.02150 0.02028 3.01156 D46 2.97708 -0.00004 0.00000 -0.03272 -0.03259 2.94449 D47 -1.08707 0.00056 0.00000 0.00973 0.01001 -1.07706 D48 0.87111 0.00025 0.00000 0.00492 0.00429 0.87540 D49 0.24154 -0.00018 0.00000 -0.07460 -0.07462 0.16693 D50 2.42589 -0.00046 0.00000 -0.08674 -0.08703 2.33886 D51 -1.82462 -0.00016 0.00000 -0.07900 -0.07903 -1.90365 D52 -1.90242 -0.00015 0.00000 -0.08668 -0.08650 -1.98892 D53 0.28192 -0.00043 0.00000 -0.09882 -0.09891 0.18301 D54 2.31460 -0.00013 0.00000 -0.09108 -0.09091 2.22369 D55 2.35772 -0.00055 0.00000 -0.09769 -0.09762 2.26011 D56 -1.74112 -0.00084 0.00000 -0.10983 -0.11003 -1.85115 D57 0.29156 -0.00054 0.00000 -0.10209 -0.10203 0.18953 D58 0.05728 -0.00021 0.00000 -0.03429 -0.03430 0.02297 D59 3.02498 -0.00027 0.00000 -0.03703 -0.03709 2.98789 D60 -2.90890 -0.00030 0.00000 -0.05557 -0.05545 -2.96435 D61 0.05880 -0.00036 0.00000 -0.05830 -0.05823 0.00056 D62 0.09186 -0.00037 0.00000 -0.00462 -0.00465 0.08720 D63 -1.69931 -0.00022 0.00000 0.01614 0.01616 -1.68315 D64 1.93935 -0.00088 0.00000 -0.05017 -0.04980 1.88955 D65 1.84973 0.00010 0.00000 0.02001 0.02006 1.86979 D66 0.05857 0.00025 0.00000 0.04076 0.04087 0.09944 D67 -2.58596 -0.00042 0.00000 -0.02554 -0.02509 -2.61105 D68 -1.80648 -0.00035 0.00000 0.00178 0.00136 -1.80511 D69 2.68554 -0.00020 0.00000 0.02253 0.02218 2.70772 D70 0.04102 -0.00086 0.00000 -0.04377 -0.04379 -0.00277 D71 1.15952 -0.00013 0.00000 0.15649 0.15667 1.31618 D72 -2.00500 0.00089 0.00000 0.11715 0.11766 -1.88733 D73 -0.51467 -0.00008 0.00000 0.16288 0.16271 -0.35196 D74 2.60400 0.00095 0.00000 0.12353 0.12370 2.72770 D75 3.10690 0.00005 0.00000 0.15408 0.15409 -3.02220 D76 -0.05762 0.00108 0.00000 0.11474 0.11509 0.05747 D77 -1.17833 -0.00024 0.00000 -0.08500 -0.08548 -1.26381 D78 1.95499 0.00020 0.00000 -0.06307 -0.06356 1.89143 D79 3.13801 -0.00003 0.00000 -0.06252 -0.06254 3.07547 D80 -0.01186 0.00042 0.00000 -0.04060 -0.04061 -0.05247 D81 0.45991 -0.00070 0.00000 -0.11851 -0.11890 0.34101 D82 -2.68997 -0.00025 0.00000 -0.09659 -0.09697 -2.78694 D83 3.11065 0.00063 0.00000 0.13071 0.12957 -3.04296 D84 -0.02437 0.00027 0.00000 0.11321 0.11233 0.08796 D85 -3.10964 -0.00003 0.00000 -0.17119 -0.17126 3.00229 D86 0.04996 -0.00081 0.00000 -0.13997 -0.13981 -0.08986 Item Value Threshold Converged? Maximum Force 0.002134 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.356565 0.001800 NO RMS Displacement 0.055462 0.001200 NO Predicted change in Energy=-1.607737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.735524 -1.315296 0.067231 2 6 0 -1.567113 1.381704 0.035284 3 1 0 -1.375315 2.463127 -0.067847 4 1 0 -1.635784 -2.407681 -0.044661 5 6 0 -1.117481 0.776871 1.318453 6 1 0 -0.037146 1.024857 1.498432 7 1 0 -1.698956 1.262506 2.151646 8 6 0 -1.333997 -0.730934 1.377357 9 1 0 -0.417299 -1.241923 1.771864 10 1 0 -2.167744 -0.949646 2.103420 11 8 0 -0.180118 2.030735 -3.078021 12 8 0 -0.359399 -2.384795 -2.770536 13 6 0 -2.619908 -0.614120 -0.748293 14 1 0 -3.257049 -1.138584 -1.475634 15 6 0 -2.540887 0.779098 -0.752418 16 1 0 -3.116687 1.364859 -1.484163 17 6 0 0.159411 0.650761 -1.028819 18 1 0 0.783544 1.346653 -0.463040 19 6 0 0.119533 -0.755886 -0.931060 20 1 0 0.655250 -1.369865 -0.201303 21 6 0 -0.242195 -1.275912 -2.273717 22 6 0 -0.174361 0.995955 -2.434111 23 8 0 -0.483282 -0.183650 -3.142625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.702441 0.000000 3 H 3.797957 1.103131 0.000000 4 H 1.102621 3.790850 4.877822 0.000000 5 C 2.514894 1.488125 2.198128 3.502583 0.000000 6 H 3.226319 2.146845 2.512479 4.088898 1.122949 7 H 3.315296 2.123812 2.544087 4.277620 1.126128 8 C 1.489676 2.513711 3.506044 2.219165 1.524409 9 H 2.156124 3.349806 4.246143 2.478600 2.184346 10 H 2.113428 3.173820 4.121815 2.650113 2.167968 11 O 4.848486 3.469534 3.267508 5.569539 4.666885 12 O 3.330236 4.849506 5.642602 3.009996 5.224046 13 C 1.392430 2.388657 3.388431 2.163436 2.909223 14 H 2.174098 3.389780 4.300594 2.507348 4.006700 15 C 2.388916 1.389908 2.159433 3.387579 2.512886 16 H 3.390821 2.170295 2.498903 4.300849 3.492450 17 C 2.942360 2.155801 2.561938 3.680402 2.675079 18 H 3.703088 2.403153 2.462390 4.485890 2.666883 19 C 2.179623 2.889270 3.652636 2.568125 2.989959 20 H 2.406426 3.544855 4.339681 2.520007 3.171862 21 C 2.776980 3.761624 4.486674 2.862111 4.228916 22 C 3.746441 2.861201 3.032176 4.407943 3.875463 23 O 3.626556 3.704609 4.153964 3.983962 4.607171 6 7 8 9 10 6 H 0.000000 7 H 1.801327 0.000000 8 C 2.186157 2.169452 0.000000 9 H 2.314643 2.838846 1.121196 0.000000 10 H 2.967174 2.261793 1.127003 1.805384 0.000000 11 O 4.687873 5.499678 5.367369 5.855590 6.299259 12 O 5.472993 6.270973 4.570571 4.684326 5.393071 13 C 3.795349 3.574846 2.487087 3.405409 2.906767 14 H 4.888079 4.620611 3.464660 4.315218 3.745919 15 C 3.375714 3.062045 2.876234 3.868611 3.359107 16 H 4.300586 3.903785 3.969714 4.968271 4.373577 17 C 2.562339 3.734049 3.151037 3.429092 4.217567 18 H 2.150455 3.606448 3.491047 3.624576 4.535395 19 C 3.016292 4.109000 2.728033 2.798252 3.804897 20 H 3.017151 4.243587 2.618684 2.249470 3.668463 21 C 4.423199 5.305616 3.849594 4.049511 4.793069 22 C 3.935042 4.839897 4.342141 4.770465 5.324295 23 O 4.816527 5.621258 4.631790 5.027573 5.562836 11 12 13 14 15 11 O 0.000000 12 O 4.429852 0.000000 13 C 4.286662 3.512073 0.000000 14 H 4.698908 3.409720 1.100017 0.000000 15 C 3.542352 4.340727 1.395463 2.171044 0.000000 16 H 3.406936 4.828799 2.169022 2.507389 1.100051 17 C 2.493760 3.537985 3.066469 3.882473 2.717440 18 H 2.869623 4.533714 3.938208 4.850582 3.384922 19 C 3.530508 2.503277 2.749188 3.441559 3.076674 20 H 4.531823 2.942882 3.405437 4.121104 3.890637 21 C 3.403627 1.220732 2.901449 3.121721 3.438227 22 C 1.218779 3.402482 3.378612 3.870129 2.911282 23 O 2.235975 2.235807 3.237793 3.374099 3.297531 16 17 18 19 20 16 H 0.000000 17 C 3.383799 0.000000 18 H 4.031727 1.092664 0.000000 19 C 3.908529 1.410603 2.254024 0.000000 20 H 4.832386 2.239099 2.732112 1.093850 0.000000 21 C 3.982434 2.328761 3.347916 1.484588 2.260339 22 C 3.113804 1.485062 2.219390 2.326904 3.357199 23 O 3.476090 2.361667 3.335693 2.362596 3.369679 21 22 23 21 C 0.000000 22 C 2.278532 0.000000 23 O 1.416390 1.410280 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 1.299017 1.321679 -0.343080 2 6 0 1.306025 -1.379558 -0.262725 3 1 0 1.181564 -2.469274 -0.144717 4 1 0 1.121577 2.406801 -0.260630 5 6 0 2.336459 -0.759778 0.613969 6 1 0 2.145249 -1.041262 1.684119 7 1 0 3.334614 -1.204073 0.341105 8 6 0 2.412879 0.755718 0.468174 9 1 0 2.452441 1.243530 1.476914 10 1 0 3.371879 1.021405 -0.060846 11 8 0 -2.068992 -2.153061 -0.042216 12 8 0 -1.873727 2.272242 0.004186 13 6 0 0.859655 0.632423 -1.470355 14 1 0 0.375723 1.161105 -2.304826 15 6 0 0.877625 -0.762400 -1.432098 16 1 0 0.407522 -1.345192 -2.237995 17 6 0 -0.308646 -0.736239 1.012601 18 1 0 0.033992 -1.439683 1.775280 19 6 0 -0.252511 0.672908 1.043504 20 1 0 0.228425 1.285257 1.811773 21 6 0 -1.408262 1.172393 0.256894 22 6 0 -1.502448 -1.103694 0.209344 23 8 0 -2.103748 0.068402 -0.294163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529333 0.8597651 0.6554495 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 468.8824829174 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.007713 0.005495 0.007293 Ang= -1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500763453043E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.001445495 -0.001871146 0.000181982 2 6 0.001579162 0.006455432 -0.000019388 3 1 0.000157339 0.000305670 -0.000725896 4 1 0.000119511 0.000233782 0.000775675 5 6 -0.002425478 -0.002414338 0.002751305 6 1 -0.000377122 -0.000576121 0.001157890 7 1 0.000106542 -0.000221317 -0.000006256 8 6 -0.000266000 0.001132210 0.000433321 9 1 0.000183526 0.000469625 -0.000071583 10 1 0.000722088 -0.000421854 0.000480141 11 8 -0.002490994 0.003911906 -0.002220018 12 8 -0.000406306 0.000208714 0.001066549 13 6 0.000491895 -0.003631533 0.000328357 14 1 0.000409671 -0.000267226 -0.000672662 15 6 0.000221237 0.001533132 -0.000270006 16 1 -0.000481138 0.000552204 0.000105984 17 6 0.001655957 -0.004639581 -0.000637803 18 1 0.000357077 -0.001697055 0.003041959 19 6 0.000399527 0.004590907 0.001297044 20 1 0.000220225 0.000539836 -0.001795032 21 6 -0.002285014 0.001943277 -0.005039250 22 6 -0.000452710 -0.004142594 -0.004321562 23 8 0.004006500 -0.001993930 0.004159249 ------------------------------------------------------------------- Cartesian Forces: Max 0.006455432 RMS 0.002054341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005108595 RMS 0.001106581 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04702 -0.00083 0.00396 0.00773 0.01084 Eigenvalues --- 0.01370 0.01489 0.01601 0.02043 0.02591 Eigenvalues --- 0.02805 0.02988 0.03119 0.03259 0.04025 Eigenvalues --- 0.04030 0.04238 0.04614 0.04830 0.04957 Eigenvalues --- 0.05292 0.06016 0.06632 0.06911 0.07413 Eigenvalues --- 0.07505 0.07735 0.08281 0.09995 0.10925 Eigenvalues --- 0.11204 0.11299 0.11933 0.12859 0.13289 Eigenvalues --- 0.15705 0.16153 0.17390 0.25291 0.26469 Eigenvalues --- 0.28960 0.30786 0.32133 0.32142 0.32537 Eigenvalues --- 0.33010 0.33425 0.35826 0.36418 0.37237 Eigenvalues --- 0.39069 0.40387 0.40840 0.41119 0.43587 Eigenvalues --- 0.47675 0.49349 0.51369 0.67552 0.74771 Eigenvalues --- 0.96258 1.16909 1.29915 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D36 D30 1 0.50013 0.48694 0.16616 0.16492 -0.15834 D37 D13 D29 D6 D12 1 0.15713 -0.15705 -0.15205 0.15098 -0.15080 RFO step: Lambda0=1.497570168D-04 Lambda=-3.16478488D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07837034 RMS(Int)= 0.00657014 Iteration 2 RMS(Cart)= 0.00679595 RMS(Int)= 0.00118590 Iteration 3 RMS(Cart)= 0.00006938 RMS(Int)= 0.00118378 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00118378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08365 -0.00030 0.00000 -0.00013 -0.00013 2.08352 R2 2.81508 0.00136 0.00000 -0.00179 -0.00105 2.81403 R3 2.63131 -0.00075 0.00000 0.00178 0.00171 2.63303 R4 4.11889 0.00194 0.00000 -0.06596 -0.06596 4.05293 R5 2.08462 0.00039 0.00000 -0.00202 -0.00202 2.08259 R6 2.81215 0.00359 0.00000 0.01472 0.01442 2.82657 R7 2.62654 0.00097 0.00000 0.00941 0.00938 2.63592 R8 4.07387 0.00226 0.00000 0.01545 0.01518 4.08906 R9 2.12207 -0.00030 0.00000 0.00109 0.00109 2.12316 R10 2.12807 -0.00016 0.00000 -0.00191 -0.00191 2.12617 R11 2.88072 -0.00055 0.00000 -0.00420 -0.00368 2.87704 R12 2.11875 -0.00009 0.00000 0.00534 0.00534 2.12410 R13 2.12973 -0.00014 0.00000 -0.00434 -0.00434 2.12539 R14 2.30316 0.00451 0.00000 0.00503 0.00503 2.30819 R15 2.30685 -0.00058 0.00000 -0.00127 -0.00127 2.30558 R16 2.07873 0.00033 0.00000 0.00244 0.00244 2.08117 R17 2.63704 0.00340 0.00000 0.00034 0.00024 2.63728 R18 2.07879 0.00048 0.00000 0.00303 0.00303 2.08183 R19 2.06484 0.00070 0.00000 0.00348 0.00348 2.06832 R20 2.66565 -0.00343 0.00000 0.00102 0.00021 2.66586 R21 2.80636 0.00511 0.00000 0.01583 0.01539 2.82175 R22 2.06708 -0.00139 0.00000 -0.00556 -0.00556 2.06152 R23 2.80547 0.00138 0.00000 0.01229 0.01250 2.81797 R24 2.67659 -0.00391 0.00000 -0.03096 -0.03045 2.64614 R25 2.66504 -0.00152 0.00000 -0.01830 -0.01816 2.64688 A1 2.04148 -0.00028 0.00000 -0.01162 -0.01019 2.03130 A2 2.09083 0.00026 0.00000 -0.00323 -0.00292 2.08791 A3 1.70198 0.00016 0.00000 0.01357 0.01363 1.71560 A4 2.08145 -0.00002 0.00000 0.01607 0.01424 2.09570 A5 1.64359 0.00163 0.00000 0.00061 0.00001 1.64360 A6 1.71436 -0.00164 0.00000 -0.01684 -0.01597 1.69839 A7 2.01144 0.00099 0.00000 0.02341 0.02475 2.03619 A8 2.08731 0.00034 0.00000 0.01291 0.01268 2.09999 A9 1.71833 0.00048 0.00000 0.00019 -0.00006 1.71826 A10 2.12251 -0.00136 0.00000 -0.04211 -0.04310 2.07941 A11 1.61664 0.00167 0.00000 0.04710 0.04469 1.66133 A12 1.70556 -0.00198 0.00000 -0.03070 -0.02905 1.67651 A13 1.91678 0.00051 0.00000 -0.00615 -0.00453 1.91225 A14 1.88250 0.00016 0.00000 -0.00611 -0.00405 1.87845 A15 1.97405 0.00038 0.00000 0.02308 0.01668 1.99074 A16 1.85765 -0.00015 0.00000 -0.00078 -0.00169 1.85596 A17 1.92717 -0.00134 0.00000 -0.02318 -0.02101 1.90616 A18 1.90140 0.00044 0.00000 0.01241 0.01400 1.91540 A19 1.97393 0.00050 0.00000 0.00951 0.00387 1.97779 A20 1.92949 0.00032 0.00000 -0.01884 -0.01688 1.91261 A21 1.86613 -0.00024 0.00000 0.01876 0.01936 1.88549 A22 1.92651 -0.00093 0.00000 -0.02432 -0.02321 1.90330 A23 1.89855 0.00045 0.00000 0.02543 0.02695 1.92550 A24 1.86474 -0.00011 0.00000 -0.00916 -0.00960 1.85514 A25 2.11186 -0.00016 0.00000 -0.00923 -0.00874 2.10312 A26 2.05841 0.00000 0.00000 0.01016 0.00890 2.06731 A27 2.10233 0.00013 0.00000 -0.00476 -0.00425 2.09808 A28 2.06106 0.00002 0.00000 0.00596 0.00482 2.06588 A29 2.10928 -0.00030 0.00000 -0.00609 -0.00560 2.10369 A30 2.09897 0.00026 0.00000 0.00129 0.00194 2.10090 A31 1.55673 -0.00071 0.00000 -0.04377 -0.04217 1.51457 A32 1.85590 0.00080 0.00000 0.02353 0.02222 1.87812 A33 1.78061 -0.00001 0.00000 -0.03275 -0.03171 1.74890 A34 2.23363 -0.00135 0.00000 -0.05430 -0.05623 2.17740 A35 2.06046 0.00199 0.00000 0.09081 0.09066 2.15112 A36 1.86609 -0.00057 0.00000 -0.00549 -0.00488 1.86120 A37 1.88782 0.00065 0.00000 -0.00504 -0.00620 1.88162 A38 1.53800 -0.00009 0.00000 0.02948 0.03022 1.56822 A39 1.68801 -0.00041 0.00000 0.05188 0.05382 1.74184 A40 2.20448 -0.00041 0.00000 0.00402 0.00250 2.20698 A41 1.86869 0.00051 0.00000 -0.00387 -0.00432 1.86437 A42 2.12478 -0.00019 0.00000 -0.03476 -0.03645 2.08834 A43 2.35981 -0.00087 0.00000 -0.01167 -0.01194 2.34787 A44 2.02027 0.00085 0.00000 0.01124 0.01091 2.03117 A45 1.90304 0.00003 0.00000 0.00095 0.00054 1.90358 A46 2.34390 0.00146 0.00000 0.01108 0.01149 2.35539 A47 2.03051 0.00016 0.00000 -0.00768 -0.00723 2.02328 A48 1.90733 -0.00162 0.00000 -0.00211 -0.00323 1.90409 A49 1.87500 0.00170 0.00000 0.01501 0.01492 1.88992 D1 2.85019 -0.00026 0.00000 0.14054 0.14001 2.99020 D2 0.67988 0.00034 0.00000 0.18006 0.18017 0.86005 D3 -1.34372 0.00044 0.00000 0.19016 0.18965 -1.15406 D4 -0.68347 -0.00031 0.00000 0.14293 0.14225 -0.54122 D5 -2.85378 0.00029 0.00000 0.18245 0.18241 -2.67137 D6 1.40581 0.00038 0.00000 0.19255 0.19189 1.59771 D7 1.09407 -0.00126 0.00000 0.12680 0.12633 1.22040 D8 -1.07624 -0.00066 0.00000 0.16632 0.16649 -0.90975 D9 -3.09983 -0.00056 0.00000 0.17641 0.17597 -2.92386 D10 0.04805 -0.00002 0.00000 -0.04527 -0.04551 0.00254 D11 -2.93839 0.00022 0.00000 -0.01699 -0.01787 -2.95626 D12 -2.69028 0.00016 0.00000 -0.04600 -0.04636 -2.73664 D13 0.60647 0.00040 0.00000 -0.01773 -0.01872 0.58775 D14 1.85614 -0.00078 0.00000 -0.04060 -0.04010 1.81604 D15 -1.13030 -0.00054 0.00000 -0.01232 -0.01246 -1.14276 D16 3.04453 0.00067 0.00000 0.04789 0.04866 3.09319 D17 -1.00834 0.00033 0.00000 0.06263 0.06198 -0.94636 D18 1.11651 0.00011 0.00000 0.03287 0.03341 1.14992 D19 -1.18054 0.00071 0.00000 0.03822 0.04037 -1.14016 D20 1.04978 0.00038 0.00000 0.05296 0.05369 1.10347 D21 -3.10855 0.00016 0.00000 0.02320 0.02512 -3.08344 D22 0.92044 0.00076 0.00000 0.05196 0.05229 0.97273 D23 -3.13243 0.00042 0.00000 0.06670 0.06561 -3.06682 D24 -1.00758 0.00020 0.00000 0.03694 0.03704 -0.97055 D25 -0.92304 -0.00038 0.00000 0.11939 0.11878 -0.80427 D26 1.09462 -0.00019 0.00000 0.11182 0.11218 1.20680 D27 -3.08460 0.00071 0.00000 0.13764 0.13769 -2.94691 D28 2.59119 -0.00040 0.00000 0.13241 0.13119 2.72238 D29 -1.67433 -0.00022 0.00000 0.12484 0.12459 -1.54974 D30 0.42963 0.00069 0.00000 0.15066 0.15010 0.57974 D31 0.83314 0.00111 0.00000 0.14577 0.14567 0.97881 D32 2.85080 0.00129 0.00000 0.13820 0.13907 2.98987 D33 -1.32842 0.00220 0.00000 0.16402 0.16458 -1.16384 D34 2.97368 -0.00051 0.00000 -0.01787 -0.01768 2.95600 D35 0.00985 -0.00043 0.00000 -0.02543 -0.02542 -0.01557 D36 -0.55631 -0.00038 0.00000 -0.02998 -0.02867 -0.58498 D37 2.76305 -0.00030 0.00000 -0.03754 -0.03641 2.72664 D38 1.15268 0.00005 0.00000 -0.00271 -0.00288 1.14980 D39 -1.81115 0.00013 0.00000 -0.01028 -0.01062 -1.82176 D40 0.82216 0.00121 0.00000 0.11398 0.11469 0.93685 D41 3.08379 -0.00031 0.00000 0.04524 0.04404 3.12783 D42 -1.24693 -0.00066 0.00000 0.03424 0.03319 -1.21374 D43 -1.20254 -0.00017 0.00000 0.08127 0.08038 -1.12216 D44 1.05909 -0.00169 0.00000 0.01253 0.00973 1.06882 D45 3.01156 -0.00204 0.00000 0.00153 -0.00112 3.01043 D46 2.94449 0.00117 0.00000 0.11955 0.12059 3.06508 D47 -1.07706 -0.00035 0.00000 0.05081 0.04994 -1.02713 D48 0.87540 -0.00070 0.00000 0.03981 0.03908 0.91448 D49 0.16693 -0.00053 0.00000 -0.19477 -0.19569 -0.02876 D50 2.33886 -0.00045 0.00000 -0.23128 -0.23229 2.10657 D51 -1.90365 -0.00084 0.00000 -0.24124 -0.24169 -2.14534 D52 -1.98892 -0.00046 0.00000 -0.18598 -0.18581 -2.17473 D53 0.18301 -0.00038 0.00000 -0.22248 -0.22241 -0.03940 D54 2.22369 -0.00077 0.00000 -0.23244 -0.23181 1.99188 D55 2.26011 0.00022 0.00000 -0.17912 -0.17984 2.08026 D56 -1.85115 0.00030 0.00000 -0.21563 -0.21645 -2.06760 D57 0.18953 -0.00009 0.00000 -0.22559 -0.22584 -0.03632 D58 0.02297 0.00015 0.00000 -0.03009 -0.02964 -0.00667 D59 2.98789 0.00001 0.00000 -0.02335 -0.02271 2.96518 D60 -2.96435 0.00042 0.00000 -0.00155 -0.00166 -2.96602 D61 0.00056 0.00028 0.00000 0.00518 0.00527 0.00583 D62 0.08720 0.00018 0.00000 -0.05539 -0.05643 0.03077 D63 -1.68315 -0.00003 0.00000 -0.09249 -0.09297 -1.77612 D64 1.88955 0.00019 0.00000 -0.00067 -0.00015 1.88940 D65 1.86979 -0.00071 0.00000 -0.11968 -0.11922 1.75058 D66 0.09944 -0.00093 0.00000 -0.15678 -0.15575 -0.05632 D67 -2.61105 -0.00071 0.00000 -0.06496 -0.06293 -2.67398 D68 -1.80511 0.00010 0.00000 -0.02621 -0.02793 -1.83304 D69 2.70772 -0.00012 0.00000 -0.06331 -0.06447 2.64325 D70 -0.00277 0.00010 0.00000 0.02851 0.02836 0.02559 D71 1.31618 -0.00143 0.00000 -0.08867 -0.08903 1.22716 D72 -1.88733 -0.00117 0.00000 -0.06144 -0.06089 -1.94823 D73 -0.35196 -0.00112 0.00000 -0.04366 -0.04143 -0.39340 D74 2.72770 -0.00087 0.00000 -0.01643 -0.01330 2.71441 D75 -3.02220 -0.00075 0.00000 -0.07809 -0.07907 -3.10127 D76 0.05747 -0.00049 0.00000 -0.05086 -0.05093 0.00654 D77 -1.26381 0.00066 0.00000 0.06773 0.06759 -1.19622 D78 1.89143 0.00091 0.00000 0.01535 0.01531 1.90674 D79 3.07547 -0.00001 0.00000 0.05460 0.05473 3.13020 D80 -0.05247 0.00024 0.00000 0.00222 0.00244 -0.05003 D81 0.34101 0.00028 0.00000 0.13014 0.12904 0.47005 D82 -2.78694 0.00053 0.00000 0.07775 0.07676 -2.71018 D83 -3.04296 -0.00020 0.00000 -0.07372 -0.07511 -3.11807 D84 0.08796 -0.00041 0.00000 -0.03293 -0.03369 0.05427 D85 3.00229 0.00083 0.00000 0.07344 0.07455 3.07684 D86 -0.08986 0.00056 0.00000 0.05098 0.05169 -0.03817 Item Value Threshold Converged? Maximum Force 0.005109 0.000450 NO RMS Force 0.001107 0.000300 NO Maximum Displacement 0.382807 0.001800 NO RMS Displacement 0.079865 0.001200 NO Predicted change in Energy=-3.096878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727708 -1.300329 0.086814 2 6 0 -1.545840 1.414814 0.019978 3 1 0 -1.321749 2.485897 -0.110789 4 1 0 -1.662985 -2.397858 0.003994 5 6 0 -1.199671 0.813495 1.345069 6 1 0 -0.166149 1.135473 1.645861 7 1 0 -1.901529 1.247409 2.109926 8 6 0 -1.280124 -0.706506 1.376978 9 1 0 -0.272751 -1.121513 1.653382 10 1 0 -1.991374 -1.043249 2.180526 11 8 0 -0.211762 2.034106 -3.043320 12 8 0 -0.454620 -2.378264 -2.819879 13 6 0 -2.602774 -0.597644 -0.738947 14 1 0 -3.230414 -1.130483 -1.470401 15 6 0 -2.507650 0.794176 -0.777136 16 1 0 -3.063087 1.369889 -1.534557 17 6 0 0.170012 0.601973 -1.017965 18 1 0 0.785179 1.221884 -0.358250 19 6 0 0.083214 -0.804414 -0.949742 20 1 0 0.643046 -1.456510 -0.277848 21 6 0 -0.268560 -1.281918 -2.317928 22 6 0 -0.165118 0.983422 -2.422189 23 8 0 -0.450090 -0.175016 -3.156140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.722048 0.000000 3 H 3.813052 1.102060 0.000000 4 H 1.102550 3.814505 4.897008 0.000000 5 C 2.516005 1.495755 2.220666 3.510830 0.000000 6 H 3.286674 2.150599 2.498976 4.173808 1.123527 7 H 3.257939 2.126599 2.607983 4.216613 1.125118 8 C 1.489121 2.532203 3.522304 2.211863 1.522463 9 H 2.145463 3.274404 4.150435 2.506450 2.167601 10 H 2.125851 3.302808 4.260681 2.584589 2.184555 11 O 4.818121 3.398100 3.167953 5.570859 4.660881 12 O 3.351352 4.862405 5.634815 3.071610 5.299926 13 C 1.393338 2.396469 3.397622 2.162391 2.881516 14 H 2.170690 3.396698 4.309264 2.497381 3.978673 15 C 2.396178 1.394870 2.170784 3.393037 2.492977 16 H 3.397374 2.172702 2.510945 4.303875 3.474786 17 C 2.905276 2.163835 2.568558 3.661047 2.739471 18 H 3.588070 2.369374 2.469436 4.384890 2.647208 19 C 2.144719 2.918758 3.674767 2.549096 3.087002 20 H 2.403715 3.622765 4.408050 2.506661 3.344008 21 C 2.812870 3.790727 4.491893 2.929346 4.321489 22 C 3.735279 2.838428 2.989615 4.423011 3.910423 23 O 3.662703 3.716982 4.136957 4.049517 4.669037 6 7 8 9 10 6 H 0.000000 7 H 1.799841 0.000000 8 C 2.169360 2.177416 0.000000 9 H 2.259514 2.910866 1.124024 0.000000 10 H 2.892082 2.293506 1.124705 1.799353 0.000000 11 O 4.774730 5.479977 5.309556 5.658680 6.318679 12 O 5.689674 6.288245 4.592367 4.650006 5.398882 13 C 3.824676 3.465839 2.497678 3.380338 3.015908 14 H 4.922943 4.498783 3.477205 4.301845 3.856437 15 C 3.386743 2.984616 2.898115 3.817336 3.520005 16 H 4.308394 3.827071 3.995924 4.914877 4.557812 17 C 2.737443 3.806779 3.090431 3.209756 4.196271 18 H 2.220125 3.648417 3.315899 3.264566 4.391522 19 C 3.250000 4.184584 2.698500 2.646416 3.762916 20 H 3.327736 4.414465 2.645664 2.163459 3.626921 21 C 4.643909 5.354435 3.873847 3.974550 4.822981 22 C 4.070891 4.860543 4.304970 4.588313 5.350476 23 O 4.985702 5.644592 4.639030 4.904977 5.622223 11 12 13 14 15 11 O 0.000000 12 O 4.424693 0.000000 13 C 4.237120 3.480726 0.000000 14 H 4.647683 3.329126 1.101306 0.000000 15 C 3.456027 4.295591 1.395589 2.169635 0.000000 16 H 3.293570 4.743923 2.171651 2.506786 1.101655 17 C 2.509745 3.538201 3.034020 3.843046 2.695332 18 H 2.977112 4.534069 3.864433 4.784924 3.346809 19 C 3.539389 2.502734 2.702170 3.370095 3.049239 20 H 4.534637 2.918291 3.389043 4.065977 3.904070 21 C 3.394912 1.220060 2.899995 3.084447 3.420194 22 C 1.221440 3.397484 3.357863 3.843246 2.868706 23 O 2.224803 2.228764 3.264274 3.388928 3.291284 16 17 18 19 20 16 H 0.000000 17 C 3.362958 0.000000 18 H 4.026755 1.094506 0.000000 19 C 3.868955 1.410713 2.224522 0.000000 20 H 4.827346 2.238055 2.683368 1.090910 0.000000 21 C 3.931301 2.330514 3.349586 1.491204 2.241303 22 C 3.055400 1.493205 2.284682 2.329405 3.347327 23 O 3.441514 2.357972 3.362351 2.355578 3.334927 21 22 23 21 C 0.000000 22 C 2.270096 0.000000 23 O 1.400279 1.400669 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 1.269984 1.351237 -0.334683 2 6 0 1.326715 -1.369296 -0.263777 3 1 0 1.200789 -2.455499 -0.126510 4 1 0 1.098244 2.438356 -0.269153 5 6 0 2.422520 -0.716542 0.517509 6 1 0 2.388718 -1.072529 1.582612 7 1 0 3.401978 -1.074472 0.095087 8 6 0 2.378572 0.805136 0.496152 9 1 0 2.281681 1.184212 1.549881 10 1 0 3.346681 1.218362 0.099957 11 8 0 -1.956605 -2.214273 -0.033753 12 8 0 -1.957835 2.210334 -0.061371 13 6 0 0.824755 0.649720 -1.453179 14 1 0 0.305767 1.173346 -2.271312 15 6 0 0.849513 -0.745163 -1.416339 16 1 0 0.355605 -1.332120 -2.207022 17 6 0 -0.267321 -0.697627 1.036259 18 1 0 0.193887 -1.311276 1.816431 19 6 0 -0.267461 0.712963 1.017608 20 1 0 0.139353 1.371370 1.786429 21 6 0 -1.473291 1.134222 0.248060 22 6 0 -1.455846 -1.135805 0.245646 23 8 0 -2.130752 -0.005162 -0.231868 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614295 0.8611999 0.6534416 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 469.1272532754 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.003105 -0.004625 -0.015507 Ang= 1.89 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) = -0.506623447984E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 0.000789720 -0.000893140 -0.000589620 2 6 -0.000743406 -0.005404252 0.002251456 3 1 -0.000077023 -0.000540616 0.000332835 4 1 0.000216299 -0.000201710 0.000277252 5 6 0.001333121 0.003031831 -0.001538784 6 1 -0.000326040 0.000555537 0.000322961 7 1 -0.000678092 -0.000635737 -0.000278843 8 6 0.001952747 0.000633239 -0.000189769 9 1 -0.000596117 -0.000774604 0.001104855 10 1 -0.000760042 0.001535825 -0.000119105 11 8 -0.000831982 0.000243660 0.001793506 12 8 0.001173431 -0.002302352 -0.001297467 13 6 -0.001054723 0.000515013 -0.001669144 14 1 -0.000348202 0.000168024 0.000510438 15 6 -0.000091725 0.001703909 -0.000428500 16 1 0.000093496 -0.000426857 0.000420836 17 6 -0.003325006 -0.000179229 0.002432494 18 1 0.000664870 0.001124433 -0.004432536 19 6 0.000899232 -0.000815674 -0.003818754 20 1 0.001050695 -0.000220870 0.001547979 21 6 -0.004433273 -0.004526247 0.006845490 22 6 0.005691318 0.007935256 0.005587963 23 8 -0.000599297 -0.000525439 -0.009065545 ------------------------------------------------------------------- Cartesian Forces: Max 0.009065545 RMS 0.002513965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007701529 RMS 0.001209263 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04657 0.00107 0.00398 0.00648 0.01228 Eigenvalues --- 0.01353 0.01423 0.01617 0.02083 0.02584 Eigenvalues --- 0.02937 0.03010 0.03091 0.03239 0.03903 Eigenvalues --- 0.04025 0.04253 0.04438 0.04653 0.04959 Eigenvalues --- 0.05287 0.05988 0.06399 0.06872 0.07379 Eigenvalues --- 0.07521 0.07711 0.08279 0.09989 0.10882 Eigenvalues --- 0.11161 0.11318 0.11863 0.12792 0.13369 Eigenvalues --- 0.15704 0.16227 0.17489 0.25165 0.26634 Eigenvalues --- 0.29014 0.30712 0.32134 0.32143 0.32544 Eigenvalues --- 0.33054 0.33451 0.35841 0.36446 0.37269 Eigenvalues --- 0.39060 0.40379 0.40850 0.41122 0.43576 Eigenvalues --- 0.47719 0.49374 0.51373 0.67646 0.74811 Eigenvalues --- 0.95905 1.16915 1.29663 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D36 D30 1 -0.49888 -0.48190 -0.17106 -0.16200 0.16110 D37 D29 D13 D12 D28 1 -0.15750 0.15528 0.15447 0.14941 0.14832 RFO step: Lambda0=4.191397135D-05 Lambda=-1.95273838D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03459834 RMS(Int)= 0.00072260 Iteration 2 RMS(Cart)= 0.00082531 RMS(Int)= 0.00023859 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00023859 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08352 0.00019 0.00000 0.00025 0.00025 2.08377 R2 2.81403 0.00147 0.00000 0.00114 0.00109 2.81512 R3 2.63303 0.00134 0.00000 -0.00272 -0.00270 2.63033 R4 4.05293 -0.00006 0.00000 0.02793 0.02789 4.08082 R5 2.08259 -0.00058 0.00000 0.00020 0.00020 2.08279 R6 2.82657 -0.00297 0.00000 -0.01469 -0.01459 2.81198 R7 2.63592 -0.00047 0.00000 -0.00864 -0.00873 2.62719 R8 4.08906 0.00026 0.00000 0.04203 0.04207 4.13113 R9 2.12316 -0.00005 0.00000 -0.00110 -0.00110 2.12206 R10 2.12617 -0.00001 0.00000 0.00220 0.00220 2.12837 R11 2.87704 -0.00060 0.00000 0.00110 0.00117 2.87820 R12 2.12410 0.00002 0.00000 -0.00111 -0.00111 2.12299 R13 2.12539 -0.00006 0.00000 0.00205 0.00205 2.12743 R14 2.30819 -0.00067 0.00000 -0.00240 -0.00240 2.30579 R15 2.30558 0.00242 0.00000 0.00328 0.00328 2.30886 R16 2.08117 -0.00022 0.00000 0.00061 0.00061 2.08178 R17 2.63728 -0.00050 0.00000 0.00315 0.00308 2.64036 R18 2.08183 -0.00056 0.00000 -0.00152 -0.00152 2.08031 R19 2.06832 -0.00166 0.00000 -0.00587 -0.00587 2.06245 R20 2.66586 0.00209 0.00000 -0.00345 -0.00353 2.66234 R21 2.82175 -0.00336 0.00000 -0.00936 -0.00922 2.81253 R22 2.06152 0.00162 0.00000 0.00404 0.00404 2.06556 R23 2.81797 0.00034 0.00000 0.00063 0.00044 2.81841 R24 2.64614 0.00744 0.00000 0.03285 0.03282 2.67896 R25 2.64688 0.00770 0.00000 0.01555 0.01572 2.66260 A1 2.03130 0.00014 0.00000 -0.00422 -0.00419 2.02710 A2 2.08791 0.00016 0.00000 0.00145 0.00130 2.08921 A3 1.71560 0.00003 0.00000 0.00143 0.00167 1.71727 A4 2.09570 -0.00041 0.00000 0.00847 0.00848 2.10418 A5 1.64360 0.00039 0.00000 0.00937 0.00928 1.65288 A6 1.69839 -0.00013 0.00000 -0.02456 -0.02466 1.67373 A7 2.03619 -0.00114 0.00000 -0.00890 -0.00908 2.02711 A8 2.09999 -0.00040 0.00000 -0.00349 -0.00362 2.09637 A9 1.71826 -0.00034 0.00000 -0.00369 -0.00360 1.71466 A10 2.07941 0.00135 0.00000 0.02227 0.02221 2.10162 A11 1.66133 0.00090 0.00000 -0.01529 -0.01543 1.64590 A12 1.67651 -0.00002 0.00000 -0.00608 -0.00596 1.67056 A13 1.91225 0.00022 0.00000 0.01086 0.01088 1.92313 A14 1.87845 -0.00016 0.00000 0.00005 -0.00001 1.87844 A15 1.99074 -0.00018 0.00000 -0.00695 -0.00705 1.98368 A16 1.85596 0.00005 0.00000 -0.00442 -0.00440 1.85156 A17 1.90616 0.00039 0.00000 0.00886 0.00879 1.91495 A18 1.91540 -0.00032 0.00000 -0.00848 -0.00839 1.90701 A19 1.97779 -0.00002 0.00000 0.00569 0.00540 1.98319 A20 1.91261 0.00022 0.00000 0.00664 0.00660 1.91921 A21 1.88549 0.00034 0.00000 -0.00380 -0.00374 1.88175 A22 1.90330 0.00045 0.00000 0.00913 0.00907 1.91237 A23 1.92550 -0.00097 0.00000 -0.01509 -0.01496 1.91055 A24 1.85514 -0.00003 0.00000 -0.00321 -0.00319 1.85195 A25 2.10312 0.00040 0.00000 0.00394 0.00391 2.10703 A26 2.06731 -0.00067 0.00000 -0.00338 -0.00352 2.06380 A27 2.09808 0.00035 0.00000 0.00328 0.00318 2.10126 A28 2.06588 -0.00005 0.00000 0.00087 0.00070 2.06658 A29 2.10369 0.00027 0.00000 0.00311 0.00315 2.10684 A30 2.10090 -0.00015 0.00000 -0.00525 -0.00517 2.09573 A31 1.51457 0.00096 0.00000 0.05135 0.05105 1.56562 A32 1.87812 -0.00067 0.00000 -0.00369 -0.00436 1.87376 A33 1.74890 -0.00028 0.00000 -0.01660 -0.01583 1.73306 A34 2.17740 0.00082 0.00000 0.02276 0.02214 2.19954 A35 2.15112 -0.00301 0.00000 -0.05572 -0.05550 2.09562 A36 1.86120 0.00195 0.00000 0.01352 0.01311 1.87431 A37 1.88162 -0.00033 0.00000 -0.00182 -0.00226 1.87936 A38 1.56822 0.00044 0.00000 -0.01507 -0.01504 1.55318 A39 1.74184 -0.00068 0.00000 0.00701 0.00726 1.74910 A40 2.20698 -0.00096 0.00000 -0.01805 -0.01813 2.18885 A41 1.86437 0.00111 0.00000 0.00102 0.00077 1.86514 A42 2.08834 0.00008 0.00000 0.02451 0.02472 2.11306 A43 2.34787 0.00050 0.00000 0.00147 0.00171 2.34958 A44 2.03117 0.00067 0.00000 0.00258 0.00283 2.03401 A45 1.90358 -0.00111 0.00000 -0.00289 -0.00399 1.89960 A46 2.35539 -0.00155 0.00000 -0.00354 -0.00340 2.35199 A47 2.02328 0.00164 0.00000 0.00668 0.00683 2.03011 A48 1.90409 -0.00007 0.00000 -0.00260 -0.00307 1.90103 A49 1.88992 -0.00182 0.00000 -0.00462 -0.00548 1.88444 D1 2.99020 0.00033 0.00000 0.00051 0.00050 2.99069 D2 0.86005 -0.00040 0.00000 -0.02005 -0.02001 0.84004 D3 -1.15406 -0.00067 0.00000 -0.01768 -0.01765 -1.17172 D4 -0.54122 0.00008 0.00000 0.01625 0.01625 -0.52496 D5 -2.67137 -0.00066 0.00000 -0.00430 -0.00425 -2.67562 D6 1.59771 -0.00093 0.00000 -0.00193 -0.00189 1.59581 D7 1.22040 0.00008 0.00000 -0.00525 -0.00546 1.21494 D8 -0.90975 -0.00066 0.00000 -0.02581 -0.02596 -0.93571 D9 -2.92386 -0.00093 0.00000 -0.02344 -0.02361 -2.94746 D10 0.00254 -0.00009 0.00000 0.01408 0.01417 0.01671 D11 -2.95626 -0.00060 0.00000 -0.00992 -0.00973 -2.96600 D12 -2.73664 0.00018 0.00000 -0.00099 -0.00101 -2.73765 D13 0.58775 -0.00033 0.00000 -0.02499 -0.02491 0.56283 D14 1.81604 -0.00010 0.00000 0.00100 0.00133 1.81738 D15 -1.14276 -0.00061 0.00000 -0.02300 -0.02257 -1.16533 D16 3.09319 0.00073 0.00000 0.05081 0.05076 -3.13923 D17 -0.94636 -0.00021 0.00000 0.02469 0.02474 -0.92162 D18 1.14992 -0.00011 0.00000 0.04737 0.04763 1.19755 D19 -1.14016 0.00096 0.00000 0.04861 0.04865 -1.09151 D20 1.10347 0.00002 0.00000 0.02249 0.02263 1.12610 D21 -3.08344 0.00012 0.00000 0.04517 0.04552 -3.03792 D22 0.97273 0.00059 0.00000 0.05509 0.05502 1.02775 D23 -3.06682 -0.00035 0.00000 0.02897 0.02900 -3.03782 D24 -0.97055 -0.00025 0.00000 0.05165 0.05189 -0.91866 D25 -0.80427 0.00022 0.00000 0.01147 0.01146 -0.79281 D26 1.20680 0.00031 0.00000 0.01192 0.01191 1.21871 D27 -2.94691 -0.00033 0.00000 -0.00341 -0.00330 -2.95021 D28 2.72238 0.00084 0.00000 -0.01441 -0.01453 2.70785 D29 -1.54974 0.00093 0.00000 -0.01396 -0.01408 -1.56382 D30 0.57974 0.00029 0.00000 -0.02929 -0.02928 0.55045 D31 0.97881 0.00009 0.00000 -0.00267 -0.00242 0.97638 D32 2.98987 0.00018 0.00000 -0.00222 -0.00197 2.98790 D33 -1.16384 -0.00046 0.00000 -0.01755 -0.01718 -1.18102 D34 2.95600 0.00044 0.00000 -0.00244 -0.00254 2.95346 D35 -0.01557 0.00000 0.00000 0.00650 0.00656 -0.00901 D36 -0.58498 -0.00035 0.00000 0.02349 0.02357 -0.56141 D37 2.72664 -0.00079 0.00000 0.03242 0.03267 2.75931 D38 1.14980 0.00096 0.00000 0.00662 0.00631 1.15611 D39 -1.82176 0.00051 0.00000 0.01555 0.01541 -1.80636 D40 0.93685 -0.00121 0.00000 -0.00004 -0.00002 0.93683 D41 3.12783 -0.00012 0.00000 0.04149 0.04165 -3.11370 D42 -1.21374 0.00169 0.00000 0.04833 0.04821 -1.16553 D43 -1.12216 -0.00018 0.00000 0.01309 0.01313 -1.10903 D44 1.06882 0.00092 0.00000 0.05462 0.05480 1.12362 D45 3.01043 0.00272 0.00000 0.06145 0.06135 3.07179 D46 3.06508 -0.00171 0.00000 -0.00592 -0.00593 3.05915 D47 -1.02713 -0.00061 0.00000 0.03561 0.03574 -0.99138 D48 0.91448 0.00120 0.00000 0.04244 0.04230 0.95678 D49 -0.02876 0.00015 0.00000 0.01061 0.01056 -0.01820 D50 2.10657 0.00075 0.00000 0.02968 0.02962 2.13619 D51 -2.14534 0.00043 0.00000 0.02256 0.02249 -2.12285 D52 -2.17473 -0.00031 0.00000 -0.00535 -0.00532 -2.18005 D53 -0.03940 0.00029 0.00000 0.01372 0.01374 -0.02566 D54 1.99188 -0.00003 0.00000 0.00660 0.00661 1.99849 D55 2.08026 -0.00042 0.00000 -0.00031 -0.00026 2.08001 D56 -2.06760 0.00018 0.00000 0.01876 0.01881 -2.04879 D57 -0.03632 -0.00014 0.00000 0.01164 0.01168 -0.02464 D58 -0.00667 -0.00024 0.00000 -0.00094 -0.00079 -0.00746 D59 2.96518 0.00024 0.00000 -0.00902 -0.00899 2.95619 D60 -2.96602 -0.00076 0.00000 -0.02494 -0.02469 -2.99071 D61 0.00583 -0.00027 0.00000 -0.03303 -0.03289 -0.02706 D62 0.03077 -0.00018 0.00000 -0.05119 -0.05099 -0.02022 D63 -1.77612 -0.00001 0.00000 -0.02025 -0.02027 -1.79639 D64 1.88940 -0.00061 0.00000 -0.04360 -0.04340 1.84600 D65 1.75058 0.00090 0.00000 0.02193 0.02244 1.77301 D66 -0.05632 0.00107 0.00000 0.05286 0.05316 -0.00316 D67 -2.67398 0.00047 0.00000 0.02952 0.03002 -2.64395 D68 -1.83304 -0.00041 0.00000 -0.03670 -0.03684 -1.86988 D69 2.64325 -0.00024 0.00000 -0.00576 -0.00612 2.63713 D70 0.02559 -0.00084 0.00000 -0.02910 -0.02925 -0.00366 D71 1.22716 -0.00023 0.00000 -0.03121 -0.03101 1.19614 D72 -1.94823 0.00055 0.00000 -0.00967 -0.00941 -1.95764 D73 -0.39340 -0.00056 0.00000 -0.07068 -0.07010 -0.46349 D74 2.71441 0.00022 0.00000 -0.04914 -0.04849 2.66591 D75 -3.10127 -0.00046 0.00000 -0.03754 -0.03805 -3.13931 D76 0.00654 0.00032 0.00000 -0.01600 -0.01644 -0.00991 D77 -1.19622 -0.00090 0.00000 0.02709 0.02679 -1.16943 D78 1.90674 0.00092 0.00000 0.06712 0.06670 1.97344 D79 3.13020 -0.00062 0.00000 0.02598 0.02612 -3.12687 D80 -0.05003 0.00120 0.00000 0.06600 0.06603 0.01600 D81 0.47005 -0.00076 0.00000 0.01912 0.01912 0.48917 D82 -2.71018 0.00106 0.00000 0.05915 0.05904 -2.65115 D83 -3.11807 0.00037 0.00000 -0.04452 -0.04472 3.12039 D84 0.05427 -0.00108 0.00000 -0.07637 -0.07648 -0.02221 D85 3.07684 0.00104 0.00000 0.07467 0.07502 -3.13132 D86 -0.03817 0.00049 0.00000 0.05791 0.05809 0.01992 Item Value Threshold Converged? Maximum Force 0.007702 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.168143 0.001800 NO RMS Displacement 0.034547 0.001200 NO Predicted change in Energy=-1.062242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727301 -1.312037 0.112139 2 6 0 -1.568320 1.398893 0.014176 3 1 0 -1.350847 2.469723 -0.130021 4 1 0 -1.656487 -2.410859 0.053067 5 6 0 -1.199998 0.827454 1.337825 6 1 0 -0.170832 1.165929 1.633218 7 1 0 -1.902865 1.260690 2.103853 8 6 0 -1.275552 -0.692872 1.389540 9 1 0 -0.274936 -1.109550 1.684936 10 1 0 -1.994863 -1.005503 2.197162 11 8 0 -0.182382 2.088304 -2.974862 12 8 0 -0.543597 -2.346630 -2.858498 13 6 0 -2.593820 -0.630102 -0.737286 14 1 0 -3.222012 -1.177330 -1.458053 15 6 0 -2.507667 0.763462 -0.789971 16 1 0 -3.048691 1.320556 -1.570237 17 6 0 0.182377 0.582895 -1.009658 18 1 0 0.829418 1.195683 -0.379589 19 6 0 0.075967 -0.821365 -0.969900 20 1 0 0.634273 -1.480135 -0.299770 21 6 0 -0.309085 -1.265091 -2.340748 22 6 0 -0.129638 1.013462 -2.399755 23 8 0 -0.405647 -0.126744 -3.180131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717354 0.000000 3 H 3.808158 1.102164 0.000000 4 H 1.102685 3.810970 4.893569 0.000000 5 C 2.521463 1.488035 2.207799 3.513638 0.000000 6 H 3.297968 2.151404 2.490246 4.182996 1.122945 7 H 3.258324 2.120794 2.599360 4.212683 1.126283 8 C 1.489697 2.520480 3.509522 2.209695 1.523080 9 H 2.150362 3.279720 4.154858 2.503015 2.174444 10 H 2.124352 3.275436 4.231753 2.585859 2.174856 11 O 4.845480 3.366075 3.099018 5.619948 4.607012 12 O 3.360984 4.830243 5.594059 3.117669 5.302338 13 C 1.391910 2.394403 3.394506 2.162024 2.893665 14 H 2.172052 3.396922 4.308819 2.501189 3.990567 15 C 2.393840 1.390252 2.164508 3.392865 2.498321 16 H 3.392198 2.169793 2.505490 4.300792 3.481040 17 C 2.914802 2.186099 2.585471 3.670609 2.735224 18 H 3.614868 2.438338 2.537522 4.401598 2.683959 19 C 2.159477 2.932854 3.684082 2.564050 3.110030 20 H 2.403114 3.638513 4.423900 2.497663 3.372126 21 C 2.833760 3.772022 4.463342 2.976345 4.324855 22 C 3.777577 2.836446 2.960362 4.480355 3.892271 23 O 3.740418 3.725987 4.115607 4.151548 4.685447 6 7 8 9 10 6 H 0.000000 7 H 1.797335 0.000000 8 C 2.175989 2.172595 0.000000 9 H 2.278446 2.905802 1.123437 0.000000 10 H 2.891407 2.269978 1.125788 1.797596 0.000000 11 O 4.699501 5.425712 5.289421 5.652305 6.293375 12 O 5.714239 6.283732 4.616979 4.716495 5.428120 13 C 3.836129 3.482038 2.503031 3.387367 3.018387 14 H 4.935232 4.513453 3.483130 4.309087 3.859535 15 C 3.390372 2.997873 2.896427 3.823405 3.509297 16 H 4.309072 3.849082 3.994771 4.918870 4.551307 17 C 2.729373 3.808096 3.083714 3.214707 4.188923 18 H 2.247838 3.692842 3.335770 3.285720 4.411511 19 C 3.284276 4.206981 2.722145 2.693387 3.788473 20 H 3.374358 4.441463 2.668517 2.214283 3.656816 21 C 4.660620 5.354828 3.895708 4.028832 4.847871 22 C 4.036064 4.846436 4.310853 4.605756 5.356018 23 O 4.989436 5.664549 4.686057 4.965064 5.675659 11 12 13 14 15 11 O 0.000000 12 O 4.451141 0.000000 13 C 4.267495 3.413124 0.000000 14 H 4.712157 3.240743 1.101629 0.000000 15 C 3.454838 4.220076 1.397218 2.173314 0.000000 16 H 3.283007 4.624215 2.169281 2.506404 1.100852 17 C 2.502266 3.539401 3.041845 3.858668 2.705033 18 H 2.925057 4.536313 3.896152 4.817506 3.389892 19 C 3.542993 2.505413 2.686718 3.352860 3.036316 20 H 4.533961 2.947079 3.366684 4.037851 3.891761 21 C 3.415174 1.221796 2.862571 3.044995 3.369524 22 C 1.220170 3.416434 3.396660 3.905016 2.882521 23 O 2.235715 2.247303 3.317975 3.464274 3.305120 16 17 18 19 20 16 H 0.000000 17 C 3.361279 0.000000 18 H 4.058690 1.091402 0.000000 19 C 3.835586 1.408847 2.232631 0.000000 20 H 4.798143 2.228058 2.684112 1.093049 0.000000 21 C 3.845087 2.329890 3.346303 1.491436 2.258707 22 C 3.050127 1.488325 2.243672 2.335241 3.348361 23 O 3.416448 2.358032 3.334252 2.366342 3.348071 21 22 23 21 C 0.000000 22 C 2.286370 0.000000 23 O 1.417647 1.408985 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 1.314212 1.359928 -0.277169 2 6 0 1.302467 -1.356763 -0.336017 3 1 0 1.147687 -2.444478 -0.248360 4 1 0 1.181527 2.448149 -0.158489 5 6 0 2.403300 -0.782891 0.484402 6 1 0 2.362166 -1.192676 1.529098 7 1 0 3.377263 -1.141185 0.046755 8 6 0 2.402396 0.739532 0.529156 9 1 0 2.333637 1.084607 1.596071 10 1 0 3.384484 1.126938 0.138236 11 8 0 -1.937897 -2.225552 -0.060854 12 8 0 -1.927046 2.225555 -0.074303 13 6 0 0.829232 0.726320 -1.417673 14 1 0 0.327595 1.302521 -2.211361 15 6 0 0.819551 -0.670606 -1.444520 16 1 0 0.287311 -1.203298 -2.247536 17 6 0 -0.276130 -0.704598 1.028440 18 1 0 0.136957 -1.349854 1.805719 19 6 0 -0.272548 0.704239 1.032643 20 1 0 0.145121 1.334194 1.822241 21 6 0 -1.462144 1.142288 0.246922 22 6 0 -1.464979 -1.144079 0.248309 23 8 0 -2.167044 -0.005646 -0.194762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553297 0.8614342 0.6516542 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 468.6629446878 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.013059 -0.000613 0.004696 Ang= -1.59 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) = -0.512134037494E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002077617 -0.000866838 -0.000247708 2 6 0.000084213 0.000514967 -0.000729386 3 1 0.000096998 0.000063697 -0.000299619 4 1 0.000302283 0.000001521 0.000059910 5 6 0.000125169 -0.000688577 0.001546921 6 1 0.000023615 0.000156525 -0.000388066 7 1 -0.000438224 -0.000261540 -0.000253925 8 6 0.000878959 0.000290657 0.000341902 9 1 -0.000247524 -0.000275139 -0.000036790 10 1 -0.000561158 0.000506536 -0.000413679 11 8 0.000058948 0.000783050 -0.000696971 12 8 0.001301209 0.004976562 0.000709741 13 6 -0.000807643 -0.002664852 0.001929545 14 1 0.000691712 0.000348624 0.000137030 15 6 0.000408855 0.002537517 -0.000352609 16 1 -0.000410074 0.000284730 0.000335321 17 6 0.001345650 -0.002679923 -0.001430236 18 1 -0.001132702 0.000831385 0.001763696 19 6 0.002399125 0.004357155 -0.003569265 20 1 -0.000950496 -0.001007297 -0.000389090 21 6 -0.000447693 0.002544725 -0.002668122 22 6 0.000168273 -0.003482297 0.000532340 23 8 -0.000811878 -0.006271188 0.004119061 ------------------------------------------------------------------- Cartesian Forces: Max 0.006271188 RMS 0.001691765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007887433 RMS 0.000935676 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04700 0.00003 0.00376 0.00755 0.01227 Eigenvalues --- 0.01315 0.01460 0.01663 0.02107 0.02564 Eigenvalues --- 0.02973 0.03026 0.03058 0.03242 0.03804 Eigenvalues --- 0.04026 0.04244 0.04545 0.04690 0.04945 Eigenvalues --- 0.05318 0.05963 0.06447 0.06873 0.07373 Eigenvalues --- 0.07534 0.07716 0.08273 0.10007 0.10942 Eigenvalues --- 0.11208 0.11315 0.11871 0.12898 0.13365 Eigenvalues --- 0.15684 0.16232 0.17525 0.25221 0.26979 Eigenvalues --- 0.29046 0.30862 0.32135 0.32143 0.32547 Eigenvalues --- 0.33233 0.33498 0.35937 0.36455 0.37273 Eigenvalues --- 0.39070 0.40375 0.40873 0.41122 0.43571 Eigenvalues --- 0.47772 0.49439 0.51467 0.67644 0.74829 Eigenvalues --- 0.95900 1.17048 1.29693 Eigenvectors required to have negative eigenvalues: R8 R4 D37 D69 D36 1 -0.50514 -0.47631 -0.17064 -0.16957 -0.16499 D13 D4 D30 D6 D29 1 0.15549 -0.15452 0.15373 -0.15221 0.14551 RFO step: Lambda0=5.738536876D-05 Lambda=-4.96050104D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00835703 RMS(Int)= 0.00005837 Iteration 2 RMS(Cart)= 0.00006113 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08377 0.00001 0.00000 -0.00082 -0.00082 2.08296 R2 2.81512 0.00024 0.00000 0.00286 0.00286 2.81798 R3 2.63033 -0.00113 0.00000 0.00198 0.00199 2.63232 R4 4.08082 0.00235 0.00000 -0.00691 -0.00691 4.07391 R5 2.08279 0.00012 0.00000 -0.00003 -0.00003 2.08276 R6 2.81198 0.00083 0.00000 0.00293 0.00295 2.81493 R7 2.62719 -0.00071 0.00000 0.00438 0.00438 2.63157 R8 4.13113 0.00061 0.00000 -0.02388 -0.02388 4.10725 R9 2.12206 -0.00003 0.00000 -0.00074 -0.00074 2.12132 R10 2.12837 0.00000 0.00000 0.00009 0.00009 2.12846 R11 2.87820 -0.00013 0.00000 -0.00134 -0.00132 2.87688 R12 2.12299 -0.00013 0.00000 -0.00118 -0.00118 2.12181 R13 2.12743 -0.00008 0.00000 0.00021 0.00021 2.12764 R14 2.30579 0.00102 0.00000 0.00009 0.00009 2.30588 R15 2.30886 -0.00496 0.00000 -0.00248 -0.00248 2.30638 R16 2.08178 -0.00066 0.00000 -0.00166 -0.00166 2.08012 R17 2.64036 0.00186 0.00000 0.00177 0.00177 2.64213 R18 2.08031 0.00011 0.00000 -0.00026 -0.00026 2.08005 R19 2.06245 0.00081 0.00000 0.00204 0.00204 2.06449 R20 2.66234 -0.00279 0.00000 0.00061 0.00060 2.66293 R21 2.81253 -0.00077 0.00000 -0.00066 -0.00066 2.81187 R22 2.06556 -0.00012 0.00000 0.00031 0.00031 2.06587 R23 2.81841 -0.00178 0.00000 -0.00362 -0.00362 2.81479 R24 2.67896 -0.00789 0.00000 -0.01830 -0.01830 2.66066 R25 2.66260 -0.00090 0.00000 -0.00119 -0.00119 2.66140 A1 2.02710 0.00009 0.00000 -0.00043 -0.00041 2.02669 A2 2.08921 0.00006 0.00000 0.00671 0.00672 2.09592 A3 1.71727 0.00025 0.00000 -0.00642 -0.00643 1.71084 A4 2.10418 -0.00021 0.00000 -0.00809 -0.00813 2.09605 A5 1.65288 -0.00047 0.00000 0.00553 0.00555 1.65843 A6 1.67373 0.00033 0.00000 0.00528 0.00532 1.67904 A7 2.02711 0.00036 0.00000 0.00280 0.00280 2.02992 A8 2.09637 -0.00028 0.00000 0.00093 0.00093 2.09730 A9 1.71466 0.00015 0.00000 -0.00373 -0.00375 1.71091 A10 2.10162 -0.00014 0.00000 -0.00697 -0.00703 2.09459 A11 1.64590 -0.00045 0.00000 0.00682 0.00684 1.65274 A12 1.67056 0.00045 0.00000 0.00564 0.00568 1.67623 A13 1.92313 -0.00018 0.00000 -0.00186 -0.00185 1.92128 A14 1.87844 -0.00009 0.00000 -0.00340 -0.00340 1.87504 A15 1.98368 -0.00006 0.00000 -0.00015 -0.00018 1.98350 A16 1.85156 0.00021 0.00000 0.00471 0.00471 1.85627 A17 1.91495 0.00008 0.00000 0.00346 0.00347 1.91842 A18 1.90701 0.00005 0.00000 -0.00257 -0.00258 1.90443 A19 1.98319 0.00021 0.00000 0.00105 0.00100 1.98420 A20 1.91921 -0.00016 0.00000 -0.00042 -0.00041 1.91880 A21 1.88175 -0.00018 0.00000 -0.00279 -0.00279 1.87896 A22 1.91237 0.00004 0.00000 0.00426 0.00427 1.91664 A23 1.91055 -0.00013 0.00000 -0.00560 -0.00560 1.90495 A24 1.85195 0.00022 0.00000 0.00351 0.00351 1.85546 A25 2.10703 -0.00008 0.00000 -0.00081 -0.00082 2.10621 A26 2.06380 0.00020 0.00000 0.00127 0.00123 2.06503 A27 2.10126 -0.00019 0.00000 -0.00185 -0.00186 2.09941 A28 2.06658 -0.00033 0.00000 -0.00192 -0.00195 2.06462 A29 2.10684 0.00002 0.00000 -0.00004 -0.00003 2.10681 A30 2.09573 0.00030 0.00000 0.00249 0.00251 2.09824 A31 1.56562 -0.00116 0.00000 -0.01590 -0.01589 1.54973 A32 1.87376 0.00082 0.00000 0.00660 0.00658 1.88034 A33 1.73306 0.00052 0.00000 0.00401 0.00407 1.73713 A34 2.19954 0.00049 0.00000 0.00034 0.00035 2.19988 A35 2.09562 0.00105 0.00000 0.01247 0.01247 2.10808 A36 1.87431 -0.00148 0.00000 -0.00858 -0.00861 1.86571 A37 1.87936 -0.00016 0.00000 -0.00352 -0.00353 1.87583 A38 1.55318 -0.00043 0.00000 -0.00606 -0.00603 1.54716 A39 1.74910 0.00035 0.00000 0.00362 0.00362 1.75272 A40 2.18885 0.00056 0.00000 0.00800 0.00799 2.19684 A41 1.86514 0.00005 0.00000 0.00219 0.00219 1.86733 A42 2.11306 -0.00049 0.00000 -0.00721 -0.00721 2.10584 A43 2.34958 0.00090 0.00000 0.00161 0.00162 2.35120 A44 2.03401 -0.00239 0.00000 -0.00533 -0.00532 2.02868 A45 1.89960 0.00149 0.00000 0.00374 0.00368 1.90328 A46 2.35199 0.00020 0.00000 0.00084 0.00086 2.35285 A47 2.03011 -0.00029 0.00000 -0.00524 -0.00522 2.02489 A48 1.90103 0.00010 0.00000 0.00439 0.00435 1.90538 A49 1.88444 -0.00015 0.00000 -0.00129 -0.00136 1.88308 D1 2.99069 -0.00014 0.00000 -0.00975 -0.00976 2.98093 D2 0.84004 -0.00022 0.00000 -0.01576 -0.01576 0.82428 D3 -1.17172 -0.00029 0.00000 -0.01816 -0.01817 -1.18989 D4 -0.52496 -0.00026 0.00000 -0.01340 -0.01338 -0.53835 D5 -2.67562 -0.00034 0.00000 -0.01940 -0.01938 -2.69500 D6 1.59581 -0.00041 0.00000 -0.02181 -0.02179 1.57402 D7 1.21494 -0.00019 0.00000 -0.00529 -0.00530 1.20965 D8 -0.93571 -0.00027 0.00000 -0.01129 -0.01130 -0.94701 D9 -2.94746 -0.00035 0.00000 -0.01370 -0.01371 -2.96117 D10 0.01671 -0.00024 0.00000 -0.00173 -0.00174 0.01497 D11 -2.96600 0.00022 0.00000 0.00838 0.00836 -2.95764 D12 -2.73765 -0.00012 0.00000 0.00371 0.00370 -2.73395 D13 0.56283 0.00034 0.00000 0.01381 0.01380 0.57664 D14 1.81738 0.00027 0.00000 -0.00445 -0.00443 1.81295 D15 -1.16533 0.00073 0.00000 0.00566 0.00568 -1.15965 D16 -3.13923 0.00003 0.00000 0.00255 0.00254 -3.13670 D17 -0.92162 0.00043 0.00000 0.00802 0.00803 -0.91359 D18 1.19755 -0.00012 0.00000 -0.00023 -0.00023 1.19732 D19 -1.09151 0.00007 0.00000 0.00217 0.00216 -1.08935 D20 1.12610 0.00047 0.00000 0.00764 0.00766 1.13376 D21 -3.03792 -0.00008 0.00000 -0.00061 -0.00060 -3.03852 D22 1.02775 -0.00017 0.00000 -0.00428 -0.00427 1.02347 D23 -3.03782 0.00024 0.00000 0.00119 0.00122 -3.03660 D24 -0.91866 -0.00032 0.00000 -0.00705 -0.00704 -0.92569 D25 -0.79281 0.00005 0.00000 0.00773 0.00772 -0.78509 D26 1.21871 0.00016 0.00000 0.01046 0.01046 1.22917 D27 -2.95021 0.00012 0.00000 0.00472 0.00472 -2.94549 D28 2.70785 0.00028 0.00000 0.01708 0.01707 2.72492 D29 -1.56382 0.00039 0.00000 0.01982 0.01981 -1.54401 D30 0.55045 0.00036 0.00000 0.01408 0.01407 0.56452 D31 0.97638 0.00005 0.00000 0.00753 0.00754 0.98392 D32 2.98790 0.00016 0.00000 0.01026 0.01027 2.99817 D33 -1.18102 0.00013 0.00000 0.00452 0.00453 -1.17648 D34 2.95346 -0.00011 0.00000 -0.00533 -0.00532 2.94813 D35 -0.00901 -0.00010 0.00000 -0.00894 -0.00894 -0.01795 D36 -0.56141 -0.00022 0.00000 -0.01476 -0.01474 -0.57615 D37 2.75931 -0.00022 0.00000 -0.01837 -0.01836 2.74096 D38 1.15611 -0.00050 0.00000 -0.00463 -0.00464 1.15147 D39 -1.80636 -0.00050 0.00000 -0.00824 -0.00825 -1.81461 D40 0.93683 0.00015 0.00000 0.00369 0.00369 0.94053 D41 -3.11370 0.00041 0.00000 -0.00062 -0.00063 -3.11433 D42 -1.16553 -0.00075 0.00000 -0.00639 -0.00639 -1.17192 D43 -1.10903 -0.00015 0.00000 0.00004 0.00005 -1.10898 D44 1.12362 0.00011 0.00000 -0.00427 -0.00427 1.11935 D45 3.07179 -0.00105 0.00000 -0.01003 -0.01003 3.06176 D46 3.05915 -0.00001 0.00000 0.00518 0.00518 3.06433 D47 -0.99138 0.00026 0.00000 0.00087 0.00086 -0.99052 D48 0.95678 -0.00090 0.00000 -0.00490 -0.00490 0.95189 D49 -0.01820 -0.00006 0.00000 0.00004 0.00004 -0.01816 D50 2.13619 -0.00008 0.00000 0.00348 0.00348 2.13967 D51 -2.12285 0.00013 0.00000 0.00693 0.00693 -2.11592 D52 -2.18005 0.00016 0.00000 -0.00007 -0.00007 -2.18012 D53 -0.02566 0.00014 0.00000 0.00336 0.00336 -0.02229 D54 1.99849 0.00035 0.00000 0.00682 0.00682 2.00531 D55 2.08001 -0.00017 0.00000 -0.00622 -0.00622 2.07378 D56 -2.04879 -0.00020 0.00000 -0.00279 -0.00279 -2.05158 D57 -0.02464 0.00002 0.00000 0.00067 0.00067 -0.02397 D58 -0.00746 -0.00010 0.00000 0.00027 0.00027 -0.00719 D59 2.95619 -0.00014 0.00000 0.00360 0.00360 2.95979 D60 -2.99071 0.00035 0.00000 0.01025 0.01024 -2.98047 D61 -0.02706 0.00031 0.00000 0.01357 0.01357 -0.01350 D62 -0.02022 -0.00013 0.00000 0.00144 0.00145 -0.01877 D63 -1.79639 0.00030 0.00000 0.00842 0.00844 -1.78795 D64 1.84600 0.00022 0.00000 0.00500 0.00499 1.85100 D65 1.77301 -0.00076 0.00000 -0.01413 -0.01413 1.75888 D66 -0.00316 -0.00033 0.00000 -0.00716 -0.00713 -0.01030 D67 -2.64395 -0.00041 0.00000 -0.01057 -0.01058 -2.65453 D68 -1.86988 -0.00044 0.00000 -0.00225 -0.00225 -1.87214 D69 2.63713 -0.00001 0.00000 0.00472 0.00474 2.64187 D70 -0.00366 -0.00009 0.00000 0.00131 0.00129 -0.00237 D71 1.19614 -0.00048 0.00000 0.00519 0.00519 1.20134 D72 -1.95764 -0.00034 0.00000 0.00399 0.00400 -1.95364 D73 -0.46349 0.00035 0.00000 0.01880 0.01881 -0.44468 D74 2.66591 0.00049 0.00000 0.01761 0.01761 2.68352 D75 -3.13931 0.00018 0.00000 0.01141 0.01138 -3.12793 D76 -0.00991 0.00032 0.00000 0.01021 0.01019 0.00028 D77 -1.16943 -0.00013 0.00000 -0.00432 -0.00433 -1.17376 D78 1.97344 -0.00014 0.00000 -0.01394 -0.01396 1.95947 D79 -3.12687 -0.00011 0.00000 -0.00262 -0.00263 -3.12950 D80 0.01600 -0.00012 0.00000 -0.01224 -0.01227 0.00373 D81 0.48917 -0.00053 0.00000 -0.01098 -0.01095 0.47822 D82 -2.65115 -0.00055 0.00000 -0.02060 -0.02058 -2.67173 D83 3.12039 0.00031 0.00000 0.01104 0.01103 3.13143 D84 -0.02221 0.00033 0.00000 0.01869 0.01867 -0.00355 D85 -3.13132 -0.00028 0.00000 -0.01876 -0.01877 3.13309 D86 0.01992 -0.00039 0.00000 -0.01785 -0.01786 0.00206 Item Value Threshold Converged? Maximum Force 0.007887 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.030747 0.001800 NO RMS Displacement 0.008369 0.001200 NO Predicted change in Energy=-2.217474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720425 -1.312334 0.108323 2 6 0 -1.557403 1.400107 0.012930 3 1 0 -1.334576 2.469494 -0.133662 4 1 0 -1.641265 -2.410015 0.046740 5 6 0 -1.197671 0.826694 1.339837 6 1 0 -0.171383 1.167141 1.641419 7 1 0 -1.910384 1.257651 2.098085 8 6 0 -1.275530 -0.692876 1.389746 9 1 0 -0.280668 -1.115181 1.694076 10 1 0 -2.006901 -0.999093 2.189107 11 8 0 -0.185033 2.076079 -2.986303 12 8 0 -0.528148 -2.344428 -2.864342 13 6 0 -2.594400 -0.626965 -0.732379 14 1 0 -3.222596 -1.171549 -1.453805 15 6 0 -2.507526 0.767506 -0.784772 16 1 0 -3.057139 1.328243 -1.556179 17 6 0 0.178833 0.585326 -1.009591 18 1 0 0.815610 1.200613 -0.369708 19 6 0 0.077928 -0.819762 -0.973738 20 1 0 0.631230 -1.484861 -0.305445 21 6 0 -0.301742 -1.263962 -2.343852 22 6 0 -0.135248 1.006095 -2.401851 23 8 0 -0.418072 -0.135089 -3.177199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719009 0.000000 3 H 3.809154 1.102148 0.000000 4 H 1.102253 3.811194 4.892464 0.000000 5 C 2.522962 1.489594 2.211048 3.513567 0.000000 6 H 3.301168 2.151116 2.489991 4.183252 1.122552 7 H 3.255774 2.119614 2.603999 4.210964 1.126333 8 C 1.491209 2.521042 3.510676 2.210428 1.522382 9 H 2.150902 3.283744 4.159476 2.498306 2.176524 10 H 2.123641 3.270161 4.228282 2.591163 2.170163 11 O 4.838955 3.366858 3.100610 5.607584 4.615397 12 O 3.365038 4.833177 5.592923 3.117327 5.308427 13 C 1.392962 2.395803 3.396127 2.166739 2.891031 14 H 2.171770 3.396703 4.308664 2.507198 3.987196 15 C 2.396431 1.392568 2.167145 3.396830 2.496635 16 H 3.395588 2.171745 2.508631 4.306811 3.477942 17 C 2.908269 2.173461 2.570554 3.660691 2.733649 18 H 3.602067 2.411929 2.507803 4.387060 2.667520 19 C 2.155819 2.928419 3.676969 2.554585 3.112973 20 H 2.394003 3.635177 4.419369 2.478745 3.375665 21 C 2.833402 3.772051 4.459863 2.970302 4.329330 22 C 3.766812 2.830006 2.953744 4.464694 3.893733 23 O 3.725142 3.719116 4.109373 4.131013 4.683633 6 7 8 9 10 6 H 0.000000 7 H 1.800240 0.000000 8 C 2.177646 2.170102 0.000000 9 H 2.285543 2.906808 1.122812 0.000000 10 H 2.891653 2.260640 1.125900 1.799559 0.000000 11 O 4.716160 5.431175 5.292080 5.665618 6.289734 12 O 5.723660 6.285797 4.624227 4.727734 5.434518 13 C 3.837284 3.468600 2.499436 3.388126 3.003118 14 H 4.935563 4.498760 3.479365 4.308976 3.844277 15 C 3.391707 2.984575 2.894661 3.827282 3.495062 16 H 4.310241 3.830623 3.992184 4.923745 4.532842 17 C 2.736607 3.804538 3.083147 3.226869 4.185629 18 H 2.240515 3.677541 3.324733 3.289974 4.399183 19 C 3.293780 4.207747 2.726538 2.707968 3.792395 20 H 3.386381 4.445012 2.671450 2.228521 3.663126 21 C 4.670080 5.355098 3.900534 4.040723 4.850304 22 C 4.046638 4.843946 4.308475 4.614930 5.347968 23 O 4.997573 5.656443 4.680101 4.970792 5.662872 11 12 13 14 15 11 O 0.000000 12 O 4.435481 0.000000 13 C 4.265170 3.429919 0.000000 14 H 4.703448 3.259648 1.100752 0.000000 15 C 3.457321 4.233991 1.398157 2.172294 0.000000 16 H 3.294466 4.647107 2.171546 2.507352 1.100713 17 C 2.502425 3.538839 3.039296 3.854044 2.701899 18 H 2.935012 4.538304 3.885839 4.807237 3.376847 19 C 3.536307 2.503262 2.690124 3.353756 3.039687 20 H 4.531399 2.937851 3.364959 4.033468 3.892903 21 C 3.403269 1.220482 2.873829 3.054851 3.379804 22 C 1.220217 3.405037 3.391380 3.895207 2.880898 23 O 2.231595 2.234093 3.309908 3.451041 3.302150 16 17 18 19 20 16 H 0.000000 17 C 3.364848 0.000000 18 H 4.052430 1.092480 0.000000 19 C 3.844712 1.409163 2.234042 0.000000 20 H 4.804368 2.232971 2.692563 1.093213 0.000000 21 C 3.864217 2.330466 3.349605 1.489522 2.252629 22 C 3.058822 1.487978 2.252015 2.327811 3.344737 23 O 3.425452 2.360893 3.344858 2.360092 3.342138 21 22 23 21 C 0.000000 22 C 2.276894 0.000000 23 O 1.407960 1.408353 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 1.302933 1.363873 -0.279463 2 6 0 1.305855 -1.354809 -0.321547 3 1 0 1.152449 -2.441912 -0.224578 4 1 0 1.159872 2.450102 -0.158627 5 6 0 2.410027 -0.769082 0.488773 6 1 0 2.378373 -1.175927 1.534526 7 1 0 3.381272 -1.121725 0.040498 8 6 0 2.400665 0.752867 0.523881 9 1 0 2.340764 1.108701 1.587131 10 1 0 3.377087 1.137643 0.116210 11 8 0 -1.935923 -2.224353 -0.056015 12 8 0 -1.947056 2.211087 -0.071427 13 6 0 0.831352 0.720153 -1.421207 14 1 0 0.325954 1.287625 -2.217576 15 6 0 0.828692 -0.677861 -1.441057 16 1 0 0.310038 -1.219506 -2.246779 17 6 0 -0.269218 -0.704464 1.027575 18 1 0 0.160229 -1.345579 1.800918 19 6 0 -0.278165 0.704669 1.029404 20 1 0 0.136344 1.346859 1.810998 21 6 0 -1.471431 1.133359 0.247728 22 6 0 -1.458178 -1.143496 0.248020 23 8 0 -2.159216 -0.008926 -0.204477 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600922 0.8603355 0.6519227 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 468.8477397721 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001597 0.000161 -0.002156 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514321200236E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 -0.000748236 0.000859432 0.000363018 2 6 -0.000261590 -0.000997989 -0.000902909 3 1 -0.000185096 0.000019219 -0.000075244 4 1 -0.000250371 -0.000093920 -0.000094999 5 6 -0.000094314 0.000309443 0.000342789 6 1 0.000039249 -0.000014628 -0.000073462 7 1 -0.000050711 -0.000060591 -0.000034115 8 6 0.000253691 -0.000527035 -0.000195175 9 1 -0.000039153 -0.000088276 0.000017076 10 1 -0.000272582 0.000048614 -0.000229105 11 8 -0.000043923 0.001448853 -0.000368161 12 8 0.000747326 -0.000456613 -0.000338582 13 6 -0.000279032 -0.000171816 0.000778701 14 1 0.000070379 0.000042929 -0.000026292 15 6 0.000555076 0.000259289 0.000444875 16 1 -0.000239596 0.000060388 0.000227764 17 6 0.000466849 -0.001898182 -0.000514476 18 1 -0.000417258 0.000346511 0.000087446 19 6 0.001755143 0.001505202 0.000379905 20 1 -0.000184817 -0.000245767 -0.000197803 21 6 -0.001283103 -0.000693402 0.000598199 22 6 0.000790811 0.000944594 -0.000102679 23 8 -0.000328740 -0.000596254 -0.000086773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898182 RMS 0.000579957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001448602 RMS 0.000278714 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04508 0.00073 0.00360 0.00604 0.01264 Eigenvalues --- 0.01375 0.01395 0.01618 0.02089 0.02586 Eigenvalues --- 0.02888 0.03005 0.03026 0.03167 0.03683 Eigenvalues --- 0.04027 0.04212 0.04635 0.04694 0.04977 Eigenvalues --- 0.05186 0.05936 0.06461 0.06873 0.07371 Eigenvalues --- 0.07558 0.07720 0.08402 0.10048 0.10920 Eigenvalues --- 0.11199 0.11321 0.11874 0.12953 0.13373 Eigenvalues --- 0.15646 0.16255 0.17513 0.25421 0.26963 Eigenvalues --- 0.29028 0.30978 0.32136 0.32144 0.32549 Eigenvalues --- 0.33298 0.33512 0.35800 0.36465 0.37276 Eigenvalues --- 0.39038 0.40370 0.40876 0.41121 0.43625 Eigenvalues --- 0.47783 0.49409 0.51521 0.67655 0.74839 Eigenvalues --- 0.95841 1.17128 1.29738 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D37 D36 1 -0.50544 -0.46681 -0.17664 -0.17098 -0.16334 D30 D13 D4 D6 D29 1 0.15323 0.15298 -0.15059 -0.14758 0.14340 RFO step: Lambda0=2.199268215D-06 Lambda=-1.42267974D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00861656 RMS(Int)= 0.00009298 Iteration 2 RMS(Cart)= 0.00012220 RMS(Int)= 0.00002186 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08296 0.00008 0.00000 0.00050 0.00050 2.08346 R2 2.81798 -0.00068 0.00000 -0.00206 -0.00206 2.81592 R3 2.63232 -0.00049 0.00000 -0.00141 -0.00141 2.63090 R4 4.07391 0.00115 0.00000 0.00964 0.00965 4.08356 R5 2.08276 -0.00001 0.00000 0.00008 0.00008 2.08283 R6 2.81493 0.00006 0.00000 0.00116 0.00116 2.81608 R7 2.63157 -0.00081 0.00000 -0.00070 -0.00069 2.63088 R8 4.10725 0.00038 0.00000 -0.00360 -0.00361 4.10364 R9 2.12132 0.00001 0.00000 -0.00066 -0.00066 2.12066 R10 2.12846 -0.00001 0.00000 -0.00010 -0.00010 2.12836 R11 2.87688 -0.00014 0.00000 0.00140 0.00141 2.87829 R12 2.12181 0.00000 0.00000 -0.00075 -0.00075 2.12106 R13 2.12764 0.00000 0.00000 0.00059 0.00059 2.12823 R14 2.30588 0.00145 0.00000 -0.00004 -0.00004 2.30584 R15 2.30638 0.00041 0.00000 0.00058 0.00058 2.30696 R16 2.08012 -0.00004 0.00000 0.00027 0.00027 2.08039 R17 2.64213 -0.00017 0.00000 -0.00261 -0.00261 2.63953 R18 2.08005 -0.00001 0.00000 -0.00040 -0.00040 2.07965 R19 2.06449 0.00000 0.00000 0.00059 0.00059 2.06508 R20 2.66293 -0.00040 0.00000 0.00025 0.00026 2.66319 R21 2.81187 0.00064 0.00000 0.00015 0.00016 2.81203 R22 2.06587 -0.00006 0.00000 -0.00086 -0.00086 2.06501 R23 2.81479 0.00021 0.00000 -0.00079 -0.00080 2.81399 R24 2.66066 0.00055 0.00000 0.00829 0.00828 2.66894 R25 2.66140 0.00098 0.00000 0.00044 0.00043 2.66184 A1 2.02669 -0.00010 0.00000 0.00062 0.00061 2.02730 A2 2.09592 -0.00007 0.00000 -0.00143 -0.00141 2.09451 A3 1.71084 0.00008 0.00000 -0.00462 -0.00463 1.70621 A4 2.09605 0.00009 0.00000 0.00156 0.00156 2.09760 A5 1.65843 -0.00012 0.00000 -0.00442 -0.00442 1.65402 A6 1.67904 0.00023 0.00000 0.00681 0.00681 1.68586 A7 2.02992 -0.00002 0.00000 0.00121 0.00121 2.03113 A8 2.09730 -0.00002 0.00000 -0.00100 -0.00099 2.09631 A9 1.71091 -0.00016 0.00000 -0.00800 -0.00799 1.70292 A10 2.09459 -0.00006 0.00000 -0.00290 -0.00295 2.09164 A11 1.65274 0.00001 0.00000 0.00315 0.00315 1.65589 A12 1.67623 0.00042 0.00000 0.01177 0.01179 1.68802 A13 1.92128 0.00002 0.00000 0.00115 0.00116 1.92244 A14 1.87504 0.00003 0.00000 -0.00134 -0.00134 1.87370 A15 1.98350 -0.00012 0.00000 -0.00233 -0.00234 1.98116 A16 1.85627 0.00003 0.00000 0.00272 0.00272 1.85899 A17 1.91842 0.00007 0.00000 0.00238 0.00239 1.92082 A18 1.90443 -0.00003 0.00000 -0.00239 -0.00240 1.90204 A19 1.98420 -0.00006 0.00000 -0.00193 -0.00194 1.98226 A20 1.91880 0.00004 0.00000 0.00190 0.00191 1.92070 A21 1.87896 -0.00016 0.00000 -0.00289 -0.00291 1.87606 A22 1.91664 0.00008 0.00000 0.00327 0.00327 1.91991 A23 1.90495 0.00004 0.00000 -0.00273 -0.00275 1.90220 A24 1.85546 0.00007 0.00000 0.00251 0.00252 1.85798 A25 2.10621 0.00006 0.00000 0.00148 0.00148 2.10769 A26 2.06503 -0.00004 0.00000 -0.00267 -0.00269 2.06234 A27 2.09941 -0.00003 0.00000 0.00012 0.00011 2.09952 A28 2.06462 0.00001 0.00000 0.00001 0.00001 2.06464 A29 2.10681 -0.00002 0.00000 -0.00008 -0.00008 2.10673 A30 2.09824 0.00002 0.00000 0.00042 0.00042 2.09866 A31 1.54973 -0.00006 0.00000 -0.00829 -0.00828 1.54145 A32 1.88034 -0.00018 0.00000 -0.00612 -0.00610 1.87424 A33 1.73713 -0.00004 0.00000 -0.00332 -0.00329 1.73384 A34 2.19988 0.00004 0.00000 0.00104 0.00094 2.20083 A35 2.10808 -0.00048 0.00000 0.00219 0.00214 2.11022 A36 1.86571 0.00054 0.00000 0.00568 0.00563 1.87134 A37 1.87583 -0.00006 0.00000 0.00312 0.00309 1.87893 A38 1.54716 0.00003 0.00000 0.00325 0.00317 1.55033 A39 1.75272 -0.00008 0.00000 -0.00334 -0.00331 1.74941 A40 2.19684 0.00021 0.00000 0.01144 0.01143 2.20827 A41 1.86733 0.00012 0.00000 -0.00320 -0.00322 1.86410 A42 2.10584 -0.00030 0.00000 -0.01041 -0.01038 2.09546 A43 2.35120 0.00004 0.00000 -0.00018 -0.00016 2.35103 A44 2.02868 0.00014 0.00000 -0.00054 -0.00053 2.02816 A45 1.90328 -0.00018 0.00000 0.00081 0.00071 1.90399 A46 2.35285 -0.00004 0.00000 -0.00105 -0.00107 2.35178 A47 2.02489 0.00080 0.00000 0.00386 0.00384 2.02873 A48 1.90538 -0.00075 0.00000 -0.00298 -0.00306 1.90231 A49 1.88308 0.00026 0.00000 -0.00022 -0.00032 1.88276 D1 2.98093 0.00010 0.00000 -0.00467 -0.00467 2.97626 D2 0.82428 0.00001 0.00000 -0.00901 -0.00901 0.81527 D3 -1.18989 0.00000 0.00000 -0.01139 -0.01138 -1.20127 D4 -0.53835 -0.00012 0.00000 -0.00288 -0.00289 -0.54123 D5 -2.69500 -0.00021 0.00000 -0.00722 -0.00723 -2.70223 D6 1.57402 -0.00022 0.00000 -0.00960 -0.00960 1.56442 D7 1.20965 0.00009 0.00000 0.00272 0.00273 1.21238 D8 -0.94701 0.00000 0.00000 -0.00161 -0.00161 -0.94862 D9 -2.96117 -0.00001 0.00000 -0.00399 -0.00399 -2.96516 D10 0.01497 -0.00010 0.00000 0.00083 0.00082 0.01579 D11 -2.95764 -0.00002 0.00000 0.00801 0.00801 -2.94963 D12 -2.73395 0.00014 0.00000 -0.00150 -0.00150 -2.73545 D13 0.57664 0.00022 0.00000 0.00568 0.00568 0.58232 D14 1.81295 0.00013 0.00000 -0.00076 -0.00077 1.81218 D15 -1.15965 0.00021 0.00000 0.00642 0.00641 -1.15324 D16 -3.13670 -0.00021 0.00000 -0.00332 -0.00334 -3.14004 D17 -0.91359 0.00002 0.00000 0.01081 0.01079 -0.90279 D18 1.19732 -0.00029 0.00000 0.00056 0.00057 1.19789 D19 -1.08935 -0.00032 0.00000 -0.00437 -0.00438 -1.09373 D20 1.13376 -0.00009 0.00000 0.00975 0.00976 1.14352 D21 -3.03852 -0.00041 0.00000 -0.00050 -0.00047 -3.03899 D22 1.02347 -0.00021 0.00000 -0.00243 -0.00246 1.02102 D23 -3.03660 0.00002 0.00000 0.01169 0.01168 -3.02492 D24 -0.92569 -0.00029 0.00000 0.00145 0.00145 -0.92424 D25 -0.78509 -0.00007 0.00000 0.00708 0.00708 -0.77801 D26 1.22917 -0.00001 0.00000 0.01016 0.01016 1.23933 D27 -2.94549 -0.00010 0.00000 0.00476 0.00476 -2.94073 D28 2.72492 0.00023 0.00000 0.01502 0.01501 2.73993 D29 -1.54401 0.00029 0.00000 0.01810 0.01809 -1.52592 D30 0.56452 0.00021 0.00000 0.01270 0.01269 0.57721 D31 0.98392 -0.00025 0.00000 -0.00010 -0.00010 0.98382 D32 2.99817 -0.00019 0.00000 0.00298 0.00298 3.00115 D33 -1.17648 -0.00028 0.00000 -0.00242 -0.00242 -1.17890 D34 2.94813 0.00015 0.00000 -0.00325 -0.00326 2.94488 D35 -0.01795 0.00004 0.00000 -0.00557 -0.00557 -0.02352 D36 -0.57615 -0.00017 0.00000 -0.01105 -0.01105 -0.58719 D37 2.74096 -0.00028 0.00000 -0.01338 -0.01337 2.72759 D38 1.15147 0.00009 0.00000 -0.00086 -0.00088 1.15060 D39 -1.81461 -0.00003 0.00000 -0.00318 -0.00320 -1.81781 D40 0.94053 -0.00005 0.00000 0.00530 0.00530 0.94582 D41 -3.11433 -0.00007 0.00000 0.00185 0.00187 -3.11246 D42 -1.17192 0.00046 0.00000 0.00484 0.00484 -1.16708 D43 -1.10898 0.00000 0.00000 0.00476 0.00476 -1.10422 D44 1.11935 -0.00002 0.00000 0.00131 0.00133 1.12068 D45 3.06176 0.00050 0.00000 0.00430 0.00430 3.06606 D46 3.06433 -0.00001 0.00000 0.00530 0.00526 3.06959 D47 -0.99052 -0.00003 0.00000 0.00185 0.00183 -0.98869 D48 0.95189 0.00049 0.00000 0.00484 0.00480 0.95669 D49 -0.01816 -0.00006 0.00000 -0.00644 -0.00645 -0.02462 D50 2.13967 0.00000 0.00000 -0.00285 -0.00285 2.13681 D51 -2.11592 0.00016 0.00000 0.00045 0.00044 -2.11547 D52 -2.18012 -0.00006 0.00000 -0.00810 -0.00810 -2.18822 D53 -0.02229 0.00001 0.00000 -0.00450 -0.00450 -0.02679 D54 2.00531 0.00016 0.00000 -0.00120 -0.00120 2.00411 D55 2.07378 -0.00012 0.00000 -0.01134 -0.01135 2.06243 D56 -2.05158 -0.00005 0.00000 -0.00775 -0.00775 -2.05932 D57 -0.02397 0.00010 0.00000 -0.00445 -0.00445 -0.02842 D58 -0.00719 0.00002 0.00000 0.00215 0.00215 -0.00504 D59 2.95979 0.00013 0.00000 0.00441 0.00441 2.96419 D60 -2.98047 0.00010 0.00000 0.00916 0.00916 -2.97131 D61 -0.01350 0.00020 0.00000 0.01142 0.01142 -0.00208 D62 -0.01877 0.00009 0.00000 0.00102 0.00101 -0.01776 D63 -1.78795 0.00000 0.00000 -0.01110 -0.01115 -1.79910 D64 1.85100 0.00003 0.00000 -0.00280 -0.00281 1.84819 D65 1.75888 -0.00011 0.00000 -0.01443 -0.01443 1.74445 D66 -0.01030 -0.00020 0.00000 -0.02656 -0.02659 -0.03689 D67 -2.65453 -0.00017 0.00000 -0.01826 -0.01825 -2.67278 D68 -1.87214 -0.00003 0.00000 0.00487 0.00487 -1.86727 D69 2.64187 -0.00011 0.00000 -0.00726 -0.00729 2.63458 D70 -0.00237 -0.00009 0.00000 0.00105 0.00106 -0.00131 D71 1.20134 -0.00006 0.00000 0.03839 0.03839 1.23973 D72 -1.95364 0.00011 0.00000 0.02054 0.02055 -1.93309 D73 -0.44468 0.00013 0.00000 0.04975 0.04976 -0.39493 D74 2.68352 0.00031 0.00000 0.03191 0.03192 2.71544 D75 -3.12793 -0.00011 0.00000 0.03214 0.03214 -3.09579 D76 0.00028 0.00007 0.00000 0.01430 0.01430 0.01458 D77 -1.17376 -0.00037 0.00000 -0.02792 -0.02791 -1.20167 D78 1.95947 0.00002 0.00000 -0.01504 -0.01504 1.94443 D79 -3.12950 -0.00032 0.00000 -0.02895 -0.02893 3.12475 D80 0.00373 0.00007 0.00000 -0.01607 -0.01606 -0.01233 D81 0.47822 -0.00046 0.00000 -0.02853 -0.02854 0.44968 D82 -2.67173 -0.00007 0.00000 -0.01565 -0.01568 -2.68741 D83 3.13143 0.00028 0.00000 0.03519 0.03520 -3.11656 D84 -0.00355 -0.00003 0.00000 0.02498 0.02501 0.02146 D85 3.13309 0.00011 0.00000 -0.03849 -0.03847 3.09462 D86 0.00206 -0.00003 0.00000 -0.02437 -0.02431 -0.02225 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.059950 0.001800 NO RMS Displacement 0.008607 0.001200 NO Predicted change in Energy=-7.131936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723781 -1.311490 0.110659 2 6 0 -1.554346 1.395055 0.007386 3 1 0 -1.328715 2.462996 -0.145625 4 1 0 -1.641161 -2.408983 0.045634 5 6 0 -1.196355 0.826771 1.337652 6 1 0 -0.172451 1.170722 1.642047 7 1 0 -1.915315 1.256031 2.090869 8 6 0 -1.273574 -0.693506 1.389671 9 1 0 -0.280024 -1.118231 1.693447 10 1 0 -2.007518 -0.996019 2.188522 11 8 0 -0.153309 2.080418 -2.990961 12 8 0 -0.509191 -2.343980 -2.866752 13 6 0 -2.603320 -0.628754 -0.725130 14 1 0 -3.233091 -1.173469 -1.445295 15 6 0 -2.513430 0.764042 -0.780145 16 1 0 -3.070339 1.325651 -1.545358 17 6 0 0.183876 0.586428 -1.012584 18 1 0 0.811062 1.204796 -0.365706 19 6 0 0.080294 -0.818471 -0.971857 20 1 0 0.633090 -1.492535 -0.312942 21 6 0 -0.303071 -1.261765 -2.340775 22 6 0 -0.132640 1.011355 -2.403120 23 8 0 -0.439196 -0.128227 -3.172198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713809 0.000000 3 H 3.803748 1.102188 0.000000 4 H 1.102518 3.805222 4.885733 0.000000 5 C 2.521082 1.490206 2.212433 3.512446 0.000000 6 H 3.303506 2.152227 2.490521 4.185683 1.122202 7 H 3.248089 2.119087 2.608212 4.206005 1.126279 8 C 1.490121 2.520245 3.510510 2.210072 1.523126 9 H 2.151047 3.283795 4.160184 2.496803 2.179286 10 H 2.120741 3.268020 4.227742 2.592808 2.168993 11 O 4.857105 3.379750 3.102238 5.620439 4.625632 12 O 3.377313 4.830466 5.584189 3.125312 5.310638 13 C 1.392214 2.394312 3.394018 2.165420 2.890186 14 H 2.172109 3.394964 4.305771 2.506712 3.986734 15 C 2.392678 1.392201 2.166243 3.392765 2.494732 16 H 3.392657 2.171190 2.507201 4.303638 3.474543 17 C 2.915977 2.171551 2.561457 3.663751 2.736131 18 H 3.603338 2.402197 2.492017 4.386570 2.659709 19 C 2.160924 2.920730 3.665514 2.555078 3.109740 20 H 2.401469 3.636711 4.418473 2.478038 3.383861 21 C 2.833799 3.760086 4.443475 2.966738 4.323282 22 C 3.774443 2.824714 2.938390 4.468864 3.893447 23 O 3.718524 3.697797 4.082380 4.123228 4.671623 6 7 8 9 10 6 H 0.000000 7 H 1.801748 0.000000 8 C 2.179796 2.168918 0.000000 9 H 2.292056 2.910196 1.122414 0.000000 10 H 2.891518 2.256051 1.126211 1.801186 0.000000 11 O 4.721512 5.441441 5.304675 5.673720 6.303142 12 O 5.726762 6.286118 4.628767 4.727621 5.442222 13 C 3.840673 3.457689 2.498959 3.389219 2.996536 14 H 4.939072 4.488146 3.479526 4.309914 3.839029 15 C 3.393021 2.973637 2.893059 3.827494 3.488086 16 H 4.310605 3.815898 3.989957 4.924254 4.523450 17 C 2.741429 3.806100 3.087591 3.231667 4.189681 18 H 2.235963 3.670220 3.321235 3.290446 4.394549 19 C 3.294429 4.203130 2.724956 2.706202 3.791896 20 H 3.400562 4.452785 2.678191 2.235952 3.671057 21 C 4.668718 5.345848 3.896282 4.036840 4.846678 22 C 4.048501 4.840840 4.312023 4.619385 5.350504 23 O 4.993534 5.638703 4.671870 4.967892 5.652435 11 12 13 14 15 11 O 0.000000 12 O 4.440425 0.000000 13 C 4.298390 3.451655 0.000000 14 H 4.739401 3.287898 1.100893 0.000000 15 C 3.491522 4.246258 1.396777 2.171240 0.000000 16 H 3.341931 4.666021 2.170387 2.506413 1.100502 17 C 2.501935 3.536322 3.054138 3.867834 2.713123 18 H 2.930647 4.537853 3.892184 4.814232 3.379093 19 C 3.540467 2.503058 2.701601 3.365812 3.044422 20 H 4.533895 2.924331 3.374961 4.041210 3.900129 21 C 3.408131 1.220789 2.881346 3.065077 3.380110 22 C 1.220197 3.408081 3.407325 3.911992 2.891949 23 O 2.234433 2.237802 3.304860 3.446821 3.289454 16 17 18 19 20 16 H 0.000000 17 C 3.379381 0.000000 18 H 4.058504 1.092791 0.000000 19 C 3.853914 1.409301 2.234961 0.000000 20 H 4.814188 2.239057 2.703711 1.092755 0.000000 21 C 3.871070 2.327451 3.350540 1.489099 2.245386 22 C 3.076460 1.488065 2.253675 2.332835 3.350321 23 O 3.418082 2.358577 3.349103 2.363854 3.344619 21 22 23 21 C 0.000000 22 C 2.280353 0.000000 23 O 1.412340 1.408583 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 1.316525 1.356791 -0.274473 2 6 0 1.292077 -1.356486 -0.322318 3 1 0 1.124213 -2.441821 -0.229113 4 1 0 1.175733 2.442970 -0.148218 5 6 0 2.401163 -0.785706 0.493067 6 1 0 2.366786 -1.199233 1.535732 7 1 0 3.368901 -1.141057 0.039512 8 6 0 2.403326 0.736845 0.534843 9 1 0 2.341796 1.091844 1.597859 10 1 0 3.384206 1.113162 0.129118 11 8 0 -1.964380 -2.217316 -0.044517 12 8 0 -1.940447 2.223031 -0.055383 13 6 0 0.851130 0.723317 -1.423550 14 1 0 0.353945 1.297135 -2.220736 15 6 0 0.835895 -0.673192 -1.446254 16 1 0 0.324854 -1.208793 -2.260547 17 6 0 -0.281427 -0.706828 1.025890 18 1 0 0.151019 -1.355604 1.791574 19 6 0 -0.275723 0.702449 1.031734 20 1 0 0.131100 1.347940 1.814006 21 6 0 -1.461024 1.141046 0.244264 22 6 0 -1.467841 -1.139290 0.238657 23 8 0 -2.146068 0.001758 -0.232643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573492 0.8585914 0.6512029 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 468.6576355747 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001420 0.001397 0.003160 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514313598113E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000252472 -0.000915348 0.000176088 2 6 -0.000538187 0.000136729 0.000171860 3 1 -0.000262198 0.000099035 0.000149254 4 1 -0.000273106 -0.000026581 0.000059623 5 6 -0.000084901 -0.000065571 -0.000161658 6 1 0.000032564 -0.000124680 0.000002360 7 1 0.000148204 0.000138492 0.000063232 8 6 -0.000216205 0.000234394 0.000258921 9 1 0.000020097 0.000047192 0.000030075 10 1 0.000062583 -0.000067764 -0.000026107 11 8 -0.000895606 0.001102231 -0.000220206 12 8 0.000298859 0.001021452 0.000082464 13 6 0.000165843 -0.001363763 0.000087983 14 1 -0.000051346 0.000009536 0.000229199 15 6 0.000292998 0.001926195 -0.000199444 16 1 -0.000170466 0.000140300 -0.000075848 17 6 -0.000352895 -0.002238786 0.001600017 18 1 0.000098337 0.000069793 -0.000423282 19 6 0.001560214 0.002609205 -0.002247409 20 1 -0.000171405 0.000429842 0.000774197 21 6 -0.001593222 0.000818639 -0.002016638 22 6 0.001611170 -0.001509405 0.000073796 23 8 0.000571139 -0.002471137 0.001611524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609205 RMS 0.000892468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002868483 RMS 0.000380267 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 19 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 --- -0.04559 0.00007 0.00549 0.00750 0.01275 Eigenvalues --- 0.01382 0.01432 0.01700 0.02090 0.02582 Eigenvalues --- 0.02763 0.02992 0.03023 0.03209 0.03638 Eigenvalues --- 0.04032 0.04207 0.04676 0.04708 0.04979 Eigenvalues --- 0.05222 0.05939 0.06471 0.06886 0.07368 Eigenvalues --- 0.07560 0.07719 0.08358 0.10055 0.10900 Eigenvalues --- 0.11189 0.11324 0.11936 0.12970 0.13377 Eigenvalues --- 0.15677 0.16269 0.17510 0.25399 0.26971 Eigenvalues --- 0.29045 0.31056 0.32136 0.32144 0.32548 Eigenvalues --- 0.33283 0.33499 0.35780 0.36463 0.37278 Eigenvalues --- 0.39033 0.40367 0.40877 0.41122 0.43594 Eigenvalues --- 0.47777 0.49433 0.51490 0.67645 0.74842 Eigenvalues --- 0.95836 1.17135 1.29709 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D67 D73 1 -0.49465 -0.47317 -0.17035 0.16523 -0.15309 D37 D82 D36 D74 D4 1 -0.15201 0.14578 -0.14441 -0.14342 -0.14332 RFO step: Lambda0=2.652979941D-05 Lambda=-1.18398035D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00649515 RMS(Int)= 0.00004497 Iteration 2 RMS(Cart)= 0.00004844 RMS(Int)= 0.00002439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08346 0.00000 0.00000 0.00018 0.00018 2.08363 R2 2.81592 0.00022 0.00000 0.00045 0.00045 2.81638 R3 2.63090 -0.00007 0.00000 0.00227 0.00227 2.63317 R4 4.08356 0.00096 0.00000 -0.00570 -0.00569 4.07787 R5 2.08283 0.00002 0.00000 0.00041 0.00041 2.08324 R6 2.81608 0.00000 0.00000 0.00002 0.00000 2.81608 R7 2.63088 -0.00033 0.00000 0.00219 0.00219 2.63307 R8 4.10364 0.00078 0.00000 -0.01728 -0.01728 4.08636 R9 2.12066 -0.00001 0.00000 -0.00019 -0.00019 2.12047 R10 2.12836 0.00000 0.00000 0.00038 0.00038 2.12874 R11 2.87829 -0.00001 0.00000 -0.00016 -0.00018 2.87811 R12 2.12106 0.00001 0.00000 0.00015 0.00015 2.12120 R13 2.12823 -0.00004 0.00000 -0.00027 -0.00027 2.12797 R14 2.30584 0.00109 0.00000 0.00076 0.00076 2.30660 R15 2.30696 -0.00099 0.00000 -0.00035 -0.00035 2.30661 R16 2.08039 -0.00013 0.00000 -0.00056 -0.00056 2.07982 R17 2.63953 0.00147 0.00000 0.00191 0.00192 2.64144 R18 2.07965 0.00021 0.00000 0.00006 0.00006 2.07971 R19 2.06508 -0.00015 0.00000 -0.00070 -0.00070 2.06438 R20 2.66319 -0.00194 0.00000 -0.00107 -0.00105 2.66214 R21 2.81203 -0.00020 0.00000 0.00415 0.00416 2.81620 R22 2.06501 0.00011 0.00000 0.00097 0.00097 2.06598 R23 2.81399 0.00067 0.00000 0.00223 0.00221 2.81620 R24 2.66894 -0.00287 0.00000 -0.00737 -0.00739 2.66155 R25 2.66184 0.00008 0.00000 -0.00250 -0.00250 2.65934 A1 2.02730 0.00005 0.00000 0.00063 0.00061 2.02791 A2 2.09451 0.00000 0.00000 -0.00278 -0.00279 2.09172 A3 1.70621 0.00023 0.00000 0.00621 0.00621 1.71243 A4 2.09760 -0.00008 0.00000 -0.00096 -0.00096 2.09664 A5 1.65402 -0.00012 0.00000 0.00172 0.00172 1.65574 A6 1.68586 -0.00004 0.00000 0.00041 0.00041 1.68627 A7 2.03113 -0.00003 0.00000 0.00135 0.00133 2.03245 A8 2.09631 -0.00020 0.00000 -0.00252 -0.00253 2.09378 A9 1.70292 0.00028 0.00000 0.00381 0.00381 1.70672 A10 2.09164 0.00022 0.00000 -0.00249 -0.00251 2.08912 A11 1.65589 -0.00031 0.00000 0.00505 0.00505 1.66093 A12 1.68802 0.00006 0.00000 0.00093 0.00094 1.68896 A13 1.92244 0.00006 0.00000 0.00135 0.00137 1.92381 A14 1.87370 -0.00008 0.00000 -0.00149 -0.00148 1.87223 A15 1.98116 0.00011 0.00000 0.00041 0.00036 1.98152 A16 1.85899 -0.00002 0.00000 -0.00067 -0.00068 1.85831 A17 1.92082 -0.00019 0.00000 0.00078 0.00078 1.92160 A18 1.90204 0.00011 0.00000 -0.00053 -0.00052 1.90152 A19 1.98226 0.00005 0.00000 -0.00085 -0.00088 1.98138 A20 1.92070 -0.00002 0.00000 -0.00087 -0.00086 1.91985 A21 1.87606 0.00000 0.00000 0.00117 0.00118 1.87723 A22 1.91991 -0.00010 0.00000 0.00074 0.00075 1.92065 A23 1.90220 0.00008 0.00000 0.00023 0.00024 1.90244 A24 1.85798 -0.00001 0.00000 -0.00038 -0.00038 1.85760 A25 2.10769 -0.00006 0.00000 -0.00114 -0.00114 2.10655 A26 2.06234 0.00000 0.00000 0.00143 0.00142 2.06376 A27 2.09952 0.00006 0.00000 0.00056 0.00056 2.10008 A28 2.06464 -0.00034 0.00000 -0.00346 -0.00348 2.06116 A29 2.10673 0.00016 0.00000 0.00151 0.00152 2.10825 A30 2.09866 0.00017 0.00000 0.00244 0.00245 2.10111 A31 1.54145 -0.00019 0.00000 0.00594 0.00590 1.54735 A32 1.87424 0.00045 0.00000 0.00743 0.00743 1.88167 A33 1.73384 0.00003 0.00000 0.00390 0.00393 1.73777 A34 2.20083 0.00023 0.00000 0.00655 0.00642 2.20725 A35 2.11022 0.00008 0.00000 -0.00764 -0.00766 2.10256 A36 1.87134 -0.00042 0.00000 -0.00737 -0.00740 1.86394 A37 1.87893 0.00004 0.00000 -0.00564 -0.00565 1.87327 A38 1.55033 -0.00017 0.00000 -0.00627 -0.00632 1.54401 A39 1.74941 -0.00014 0.00000 -0.00136 -0.00132 1.74809 A40 2.20827 -0.00041 0.00000 -0.00722 -0.00731 2.20096 A41 1.86410 0.00034 0.00000 0.00497 0.00494 1.86904 A42 2.09546 0.00021 0.00000 0.00953 0.00953 2.10499 A43 2.35103 0.00043 0.00000 -0.00119 -0.00118 2.34986 A44 2.02816 -0.00036 0.00000 0.00331 0.00332 2.03148 A45 1.90399 -0.00007 0.00000 -0.00213 -0.00216 1.90183 A46 2.35178 -0.00008 0.00000 0.00011 0.00008 2.35186 A47 2.02873 0.00011 0.00000 -0.00306 -0.00309 2.02564 A48 1.90231 -0.00001 0.00000 0.00322 0.00322 1.90553 A49 1.88276 0.00016 0.00000 0.00151 0.00149 1.88425 D1 2.97626 -0.00001 0.00000 0.01549 0.01549 2.99176 D2 0.81527 0.00010 0.00000 0.01581 0.01582 0.83108 D3 -1.20127 0.00013 0.00000 0.01606 0.01607 -1.18521 D4 -0.54123 -0.00007 0.00000 0.00614 0.00614 -0.53510 D5 -2.70223 0.00004 0.00000 0.00646 0.00646 -2.69577 D6 1.56442 0.00006 0.00000 0.00671 0.00671 1.57112 D7 1.21238 -0.00021 0.00000 0.00748 0.00748 1.21985 D8 -0.94862 -0.00010 0.00000 0.00780 0.00780 -0.94082 D9 -2.96516 -0.00008 0.00000 0.00805 0.00805 -2.95711 D10 0.01579 -0.00003 0.00000 0.00026 0.00027 0.01606 D11 -2.94963 -0.00005 0.00000 -0.00526 -0.00525 -2.95488 D12 -2.73545 0.00003 0.00000 0.00923 0.00922 -2.72622 D13 0.58232 0.00001 0.00000 0.00371 0.00370 0.58602 D14 1.81218 0.00022 0.00000 0.00716 0.00716 1.81933 D15 -1.15324 0.00020 0.00000 0.00164 0.00163 -1.15161 D16 -3.14004 0.00024 0.00000 0.00220 0.00219 -3.13785 D17 -0.90279 -0.00026 0.00000 -0.00925 -0.00925 -0.91205 D18 1.19789 -0.00009 0.00000 -0.00088 -0.00088 1.19700 D19 -1.09373 0.00030 0.00000 0.00420 0.00419 -1.08953 D20 1.14352 -0.00020 0.00000 -0.00725 -0.00725 1.13626 D21 -3.03899 -0.00003 0.00000 0.00111 0.00112 -3.03787 D22 1.02102 0.00019 0.00000 0.00361 0.00360 1.02462 D23 -3.02492 -0.00031 0.00000 -0.00784 -0.00785 -3.03277 D24 -0.92424 -0.00014 0.00000 0.00053 0.00053 -0.92372 D25 -0.77801 -0.00010 0.00000 0.00815 0.00815 -0.76986 D26 1.23933 -0.00014 0.00000 0.00723 0.00723 1.24656 D27 -2.94073 0.00002 0.00000 0.00579 0.00579 -2.93494 D28 2.73993 -0.00002 0.00000 0.01898 0.01897 2.75891 D29 -1.52592 -0.00006 0.00000 0.01806 0.01806 -1.50786 D30 0.57721 0.00009 0.00000 0.01661 0.01662 0.59383 D31 0.98382 0.00005 0.00000 0.01534 0.01535 0.99917 D32 3.00115 0.00001 0.00000 0.01442 0.01443 3.01559 D33 -1.17890 0.00017 0.00000 0.01298 0.01299 -1.16591 D34 2.94488 0.00004 0.00000 0.00370 0.00369 2.94857 D35 -0.02352 0.00003 0.00000 0.00025 0.00024 -0.02328 D36 -0.58719 0.00000 0.00000 -0.00670 -0.00668 -0.59388 D37 2.72759 0.00000 0.00000 -0.01015 -0.01013 2.71746 D38 1.15060 -0.00028 0.00000 -0.00075 -0.00075 1.14984 D39 -1.81781 -0.00029 0.00000 -0.00420 -0.00420 -1.82201 D40 0.94582 -0.00013 0.00000 -0.00642 -0.00641 0.93941 D41 -3.11246 0.00013 0.00000 0.00429 0.00429 -3.10817 D42 -1.16708 -0.00018 0.00000 0.00005 0.00005 -1.16703 D43 -1.10422 -0.00009 0.00000 -0.00941 -0.00941 -1.11364 D44 1.12068 0.00017 0.00000 0.00129 0.00128 1.12197 D45 3.06606 -0.00014 0.00000 -0.00294 -0.00295 3.06311 D46 3.06959 -0.00026 0.00000 -0.00798 -0.00797 3.06163 D47 -0.98869 0.00000 0.00000 0.00273 0.00273 -0.98596 D48 0.95669 -0.00031 0.00000 -0.00151 -0.00150 0.95519 D49 -0.02462 0.00009 0.00000 -0.01443 -0.01443 -0.03904 D50 2.13681 0.00002 0.00000 -0.01562 -0.01562 2.12119 D51 -2.11547 -0.00001 0.00000 -0.01553 -0.01552 -2.13099 D52 -2.18822 0.00007 0.00000 -0.01711 -0.01710 -2.20532 D53 -0.02679 0.00000 0.00000 -0.01830 -0.01830 -0.04509 D54 2.00411 -0.00002 0.00000 -0.01820 -0.01820 1.98591 D55 2.06243 0.00014 0.00000 -0.01642 -0.01642 2.04601 D56 -2.05932 0.00007 0.00000 -0.01761 -0.01762 -2.07694 D57 -0.02842 0.00004 0.00000 -0.01752 -0.01752 -0.04594 D58 -0.00504 -0.00005 0.00000 -0.00316 -0.00316 -0.00819 D59 2.96419 -0.00005 0.00000 0.00018 0.00019 2.96438 D60 -2.97131 -0.00006 0.00000 -0.00848 -0.00848 -2.97979 D61 -0.00208 -0.00006 0.00000 -0.00514 -0.00513 -0.00722 D62 -0.01776 -0.00024 0.00000 -0.00510 -0.00510 -0.02287 D63 -1.79910 0.00015 0.00000 0.01143 0.01135 -1.78775 D64 1.84819 -0.00024 0.00000 -0.00685 -0.00685 1.84134 D65 1.74445 -0.00003 0.00000 0.01173 0.01181 1.75626 D66 -0.03689 0.00036 0.00000 0.02825 0.02826 -0.00863 D67 -2.67278 -0.00003 0.00000 0.00998 0.01006 -2.66272 D68 -1.86727 -0.00029 0.00000 -0.00949 -0.00948 -1.87675 D69 2.63458 0.00011 0.00000 0.00703 0.00697 2.64155 D70 -0.00131 -0.00028 0.00000 -0.01124 -0.01123 -0.01254 D71 1.23973 -0.00062 0.00000 -0.01471 -0.01473 1.22501 D72 -1.93309 -0.00015 0.00000 -0.00335 -0.00335 -1.93644 D73 -0.39493 -0.00043 0.00000 -0.02256 -0.02249 -0.41741 D74 2.71544 0.00004 0.00000 -0.01121 -0.01111 2.70433 D75 -3.09579 -0.00025 0.00000 -0.00727 -0.00731 -3.10310 D76 0.01458 0.00022 0.00000 0.00409 0.00406 0.01864 D77 -1.20167 0.00004 0.00000 0.00648 0.00650 -1.19517 D78 1.94443 0.00035 0.00000 0.00979 0.00980 1.95424 D79 3.12475 -0.00006 0.00000 0.01161 0.01164 3.13639 D80 -0.01233 0.00025 0.00000 0.01491 0.01494 0.00261 D81 0.44968 -0.00020 0.00000 0.00046 0.00040 0.45008 D82 -2.68741 0.00011 0.00000 0.00376 0.00370 -2.68370 D83 -3.11656 0.00013 0.00000 -0.00972 -0.00972 -3.12627 D84 0.02146 -0.00011 0.00000 -0.01235 -0.01235 0.00911 D85 3.09462 0.00030 0.00000 0.01425 0.01428 3.10890 D86 -0.02225 -0.00007 0.00000 0.00522 0.00525 -0.01700 Item Value Threshold Converged? Maximum Force 0.002868 0.000450 NO RMS Force 0.000380 0.000300 NO Maximum Displacement 0.033577 0.001800 NO RMS Displacement 0.006496 0.001200 NO Predicted change in Energy=-4.656625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.718722 -1.311068 0.108849 2 6 0 -1.548511 1.395060 0.006070 3 1 0 -1.324031 2.463604 -0.145969 4 1 0 -1.643736 -2.409295 0.045383 5 6 0 -1.201091 0.826941 1.339208 6 1 0 -0.184274 1.178679 1.657763 7 1 0 -1.933083 1.249535 2.083894 8 6 0 -1.268000 -0.693827 1.388318 9 1 0 -0.270491 -1.113404 1.686510 10 1 0 -1.996119 -1.003108 2.189706 11 8 0 -0.156439 2.076438 -2.990897 12 8 0 -0.522062 -2.344120 -2.867366 13 6 0 -2.600556 -0.626829 -0.725292 14 1 0 -3.236482 -1.172299 -1.438993 15 6 0 -2.510106 0.766851 -0.782689 16 1 0 -3.068350 1.329942 -1.545883 17 6 0 0.181420 0.585109 -1.007501 18 1 0 0.814164 1.205584 -0.368729 19 6 0 0.081105 -0.819695 -0.975480 20 1 0 0.630537 -1.489779 -0.308886 21 6 0 -0.307650 -1.262274 -2.344384 22 6 0 -0.128740 1.007294 -2.402657 23 8 0 -0.431288 -0.130507 -3.173538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713423 0.000000 3 H 3.803796 1.102403 0.000000 4 H 1.102612 3.805750 4.887123 0.000000 5 C 2.520478 1.490206 2.213488 3.513281 0.000000 6 H 3.309457 2.153149 2.490688 4.195635 1.122102 7 H 3.240902 2.118119 2.610977 4.198368 1.126480 8 C 1.490362 2.520465 3.510918 2.210766 1.523031 9 H 2.150688 3.278660 4.154867 2.501686 2.179811 10 H 2.121734 3.274115 4.233813 2.588370 2.168985 11 O 4.850191 3.374011 3.099481 5.617192 4.626267 12 O 3.370022 4.826147 5.582415 3.121939 5.311494 13 C 1.393416 2.393684 3.393509 2.164863 2.886885 14 H 2.172249 3.395407 4.306875 2.504070 3.982233 15 C 2.395595 1.393360 2.165907 3.394731 2.493907 16 H 3.396259 2.173180 2.507508 4.306222 3.473243 17 C 2.907279 2.162408 2.556827 3.661450 2.734385 18 H 3.602378 2.399710 2.490806 4.390912 2.668646 19 C 2.157914 2.919628 3.666408 2.558136 3.116603 20 H 2.392793 3.629014 4.413175 2.478575 3.382050 21 C 2.830523 3.758431 4.443898 2.968462 4.328038 22 C 3.769683 2.822779 2.939762 4.467795 3.896667 23 O 3.718236 3.699385 4.085654 4.126058 4.676983 6 7 8 9 10 6 H 0.000000 7 H 1.801372 0.000000 8 C 2.180215 2.168598 0.000000 9 H 2.293884 2.916438 1.122492 0.000000 10 H 2.885470 2.256008 1.126071 1.800879 0.000000 11 O 4.734636 5.440013 5.299760 5.662706 6.301323 12 O 5.744650 6.278560 4.625012 4.723954 5.435544 13 C 3.844116 3.443514 2.499509 3.388621 3.000691 14 H 4.942971 4.469325 3.478153 4.309216 3.838566 15 C 3.396306 2.963653 2.896494 3.827294 3.497437 16 H 4.313250 3.804022 3.993300 4.924056 4.532928 17 C 2.754939 3.803855 3.078384 3.216655 4.181656 18 H 2.259264 3.683023 3.321201 3.283016 4.395634 19 C 3.316307 4.206951 2.724604 2.701125 3.790370 20 H 3.413545 4.449875 2.668048 2.221512 3.657750 21 C 4.689420 5.344238 3.895956 4.033814 4.845212 22 C 4.064415 4.841847 4.308505 4.608551 5.349638 23 O 5.011631 5.639193 4.672039 4.961049 5.654601 11 12 13 14 15 11 O 0.000000 12 O 4.437372 0.000000 13 C 4.291191 3.443502 0.000000 14 H 4.738076 3.283517 1.100595 0.000000 15 C 3.482951 4.239851 1.397791 2.172248 0.000000 16 H 3.335348 4.661398 2.172822 2.510160 1.100534 17 C 2.504410 3.540391 3.047594 3.867392 2.707006 18 H 2.928518 4.541924 3.891681 4.817418 3.378552 19 C 3.536371 2.503380 2.700203 3.368316 3.044449 20 H 4.531050 2.933293 3.370169 4.041258 3.896216 21 C 3.404092 1.220603 2.877963 3.066901 3.377433 22 C 1.220599 3.406264 3.404965 3.916291 2.890158 23 O 2.231481 2.236529 3.308469 3.458770 3.292855 16 17 18 19 20 16 H 0.000000 17 C 3.377224 0.000000 18 H 4.058950 1.092420 0.000000 19 C 3.855563 1.408746 2.237694 0.000000 20 H 4.812770 2.234934 2.702273 1.093268 0.000000 21 C 3.870227 2.332225 3.354400 1.490270 2.252822 22 C 3.078875 1.490268 2.250610 2.327823 3.346006 23 O 3.425824 2.362040 3.347124 2.359870 3.343848 21 22 23 21 C 0.000000 22 C 2.277355 0.000000 23 O 1.408432 1.407261 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 1.310685 1.358361 -0.270464 2 6 0 1.291779 -1.354528 -0.320889 3 1 0 1.127537 -2.440805 -0.229667 4 1 0 1.171840 2.445455 -0.149221 5 6 0 2.407042 -0.781862 0.484690 6 1 0 2.391007 -1.203664 1.524372 7 1 0 3.370761 -1.127243 0.014675 8 6 0 2.400069 0.740247 0.537222 9 1 0 2.332992 1.088161 1.602325 10 1 0 3.379776 1.125406 0.137394 11 8 0 -1.958514 -2.217523 -0.047422 12 8 0 -1.940716 2.219789 -0.062180 13 6 0 0.847343 0.724174 -1.421433 14 1 0 0.355988 1.299427 -2.220784 15 6 0 0.832479 -0.673317 -1.446254 16 1 0 0.323797 -1.210201 -2.261222 17 6 0 -0.272454 -0.707645 1.024743 18 1 0 0.152982 -1.359287 1.791391 19 6 0 -0.278836 0.701064 1.032601 20 1 0 0.136328 1.342838 1.814266 21 6 0 -1.464285 1.138022 0.242230 22 6 0 -1.465673 -1.139333 0.243224 23 8 0 -2.149760 -0.001164 -0.222590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590466 0.8592800 0.6516524 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 468.7630699953 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 -0.000466 -0.000817 Ang= -0.11 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) = -0.514460230859E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000254530 -0.000297182 -0.000279644 2 6 0.000247127 0.000055782 -0.000515243 3 1 -0.000114211 -0.000004823 0.000260879 4 1 0.000027848 0.000047856 0.000025513 5 6 -0.000141302 0.000088701 0.000184954 6 1 0.000118696 -0.000207557 -0.000216342 7 1 0.000197924 0.000124423 0.000093833 8 6 -0.000103506 0.000151988 0.000083818 9 1 0.000008630 0.000118972 0.000107911 10 1 0.000000172 -0.000062179 -0.000035747 11 8 -0.000351150 0.000694484 0.000234965 12 8 0.000086446 0.000393723 -0.000202683 13 6 -0.000177837 0.000929462 0.000016831 14 1 -0.000001581 -0.000006430 -0.000017381 15 6 -0.000000454 -0.001014397 0.000134653 16 1 -0.000028346 -0.000052044 0.000038029 17 6 -0.000714134 -0.000129159 -0.001803508 18 1 0.000296518 -0.000253779 0.000210699 19 6 -0.000442367 -0.000143231 0.000899677 20 1 0.000139118 0.000016784 -0.000417644 21 6 0.000506833 -0.000278794 0.001042662 22 6 0.000976947 0.001369184 0.000811288 23 8 -0.000276843 -0.001541783 -0.000657520 ------------------------------------------------------------------- Cartesian Forces: Max 0.001803508 RMS 0.000492709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001429578 RMS 0.000216721 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04830 -0.00092 0.00518 0.00855 0.01289 Eigenvalues --- 0.01395 0.01445 0.01857 0.02095 0.02577 Eigenvalues --- 0.02893 0.03027 0.03057 0.03324 0.03654 Eigenvalues --- 0.04038 0.04215 0.04690 0.04773 0.04993 Eigenvalues --- 0.05247 0.05936 0.06483 0.06898 0.07368 Eigenvalues --- 0.07547 0.07715 0.08352 0.10070 0.10915 Eigenvalues --- 0.11199 0.11334 0.11963 0.13118 0.13380 Eigenvalues --- 0.15753 0.16284 0.17511 0.25425 0.27095 Eigenvalues --- 0.29055 0.31145 0.32136 0.32144 0.32549 Eigenvalues --- 0.33306 0.33509 0.35807 0.36464 0.37278 Eigenvalues --- 0.39035 0.40365 0.40879 0.41124 0.43651 Eigenvalues --- 0.47787 0.49495 0.51553 0.67648 0.74844 Eigenvalues --- 0.95926 1.17174 1.29738 Eigenvectors required to have negative eigenvalues: R8 R4 D37 D69 D30 1 -0.50307 -0.47027 -0.16315 -0.16036 0.15667 D36 D67 D73 D13 D82 1 -0.15541 0.15288 -0.15179 0.14514 0.14234 RFO step: Lambda0=3.850771012D-06 Lambda=-9.18197249D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06631101 RMS(Int)= 0.00252632 Iteration 2 RMS(Cart)= 0.00318606 RMS(Int)= 0.00060348 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00060346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08363 -0.00005 0.00000 0.00173 0.00173 2.08536 R2 2.81638 0.00011 0.00000 -0.00384 -0.00381 2.81257 R3 2.63317 0.00019 0.00000 0.00635 0.00654 2.63972 R4 4.07787 0.00016 0.00000 -0.00898 -0.00909 4.06878 R5 2.08324 -0.00006 0.00000 0.00054 0.00054 2.08378 R6 2.81608 -0.00001 0.00000 0.00197 0.00209 2.81817 R7 2.63307 0.00018 0.00000 -0.00057 -0.00052 2.63255 R8 4.08636 -0.00008 0.00000 -0.01116 -0.01131 4.07505 R9 2.12047 -0.00002 0.00000 0.00315 0.00315 2.12362 R10 2.12874 -0.00002 0.00000 -0.00236 -0.00236 2.12638 R11 2.87811 -0.00024 0.00000 -0.00178 -0.00163 2.87649 R12 2.12120 -0.00001 0.00000 -0.00058 -0.00058 2.12062 R13 2.12797 -0.00001 0.00000 0.00084 0.00084 2.12881 R14 2.30660 0.00050 0.00000 -0.00192 -0.00192 2.30467 R15 2.30661 -0.00028 0.00000 0.00074 0.00074 2.30735 R16 2.07982 0.00002 0.00000 0.00025 0.00025 2.08007 R17 2.64144 -0.00064 0.00000 0.00078 0.00105 2.64249 R18 2.07971 -0.00004 0.00000 0.00108 0.00108 2.08079 R19 2.06438 0.00015 0.00000 -0.00202 -0.00202 2.06235 R20 2.66214 0.00014 0.00000 0.01269 0.01198 2.67412 R21 2.81620 -0.00054 0.00000 0.01157 0.01155 2.82775 R22 2.06598 -0.00020 0.00000 0.00253 0.00253 2.06851 R23 2.81620 -0.00066 0.00000 0.00216 0.00202 2.81823 R24 2.66155 0.00010 0.00000 0.00940 0.00959 2.67114 R25 2.65934 0.00143 0.00000 -0.02000 -0.01975 2.63959 A1 2.02791 -0.00004 0.00000 0.01362 0.01418 2.04208 A2 2.09172 0.00010 0.00000 -0.00903 -0.00899 2.08272 A3 1.71243 0.00002 0.00000 0.00317 0.00313 1.71556 A4 2.09664 -0.00005 0.00000 -0.01558 -0.01657 2.08006 A5 1.65574 -0.00011 0.00000 0.02596 0.02520 1.68094 A6 1.68627 0.00009 0.00000 -0.00028 0.00027 1.68654 A7 2.03245 -0.00017 0.00000 -0.00127 -0.00040 2.03205 A8 2.09378 0.00021 0.00000 -0.00735 -0.00715 2.08663 A9 1.70672 -0.00007 0.00000 0.01563 0.01580 1.72253 A10 2.08912 -0.00007 0.00000 0.01647 0.01518 2.10431 A11 1.66093 0.00005 0.00000 -0.01766 -0.01807 1.64286 A12 1.68896 0.00010 0.00000 -0.01758 -0.01716 1.67180 A13 1.92381 -0.00001 0.00000 -0.01385 -0.01273 1.91107 A14 1.87223 0.00003 0.00000 0.01561 0.01643 1.88866 A15 1.98152 0.00000 0.00000 0.00612 0.00267 1.98419 A16 1.85831 0.00002 0.00000 -0.00476 -0.00517 1.85314 A17 1.92160 -0.00004 0.00000 -0.00942 -0.00853 1.91307 A18 1.90152 0.00001 0.00000 0.00661 0.00749 1.90901 A19 1.98138 -0.00001 0.00000 0.00145 -0.00198 1.97940 A20 1.91985 0.00008 0.00000 0.00176 0.00278 1.92262 A21 1.87723 -0.00001 0.00000 -0.00625 -0.00517 1.87206 A22 1.92065 -0.00010 0.00000 -0.00238 -0.00123 1.91943 A23 1.90244 0.00006 0.00000 0.00226 0.00311 1.90556 A24 1.85760 -0.00002 0.00000 0.00324 0.00273 1.86033 A25 2.10655 0.00001 0.00000 0.00169 0.00199 2.10854 A26 2.06376 -0.00001 0.00000 -0.00124 -0.00184 2.06192 A27 2.10008 -0.00001 0.00000 0.00018 0.00047 2.10055 A28 2.06116 0.00011 0.00000 0.00381 0.00304 2.06420 A29 2.10825 -0.00002 0.00000 -0.00520 -0.00489 2.10336 A30 2.10111 -0.00009 0.00000 -0.00124 -0.00091 2.10019 A31 1.54735 0.00010 0.00000 -0.01393 -0.01344 1.53390 A32 1.88167 -0.00014 0.00000 -0.00084 -0.00192 1.87975 A33 1.73777 -0.00014 0.00000 0.04087 0.04167 1.77944 A34 2.20725 -0.00030 0.00000 0.01226 0.01187 2.21912 A35 2.10256 -0.00021 0.00000 -0.00665 -0.00661 2.09595 A36 1.86394 0.00057 0.00000 -0.01620 -0.01603 1.84791 A37 1.87327 0.00005 0.00000 0.00270 0.00161 1.87488 A38 1.54401 0.00013 0.00000 0.01572 0.01626 1.56027 A39 1.74809 0.00003 0.00000 -0.02200 -0.02142 1.72667 A40 2.20096 0.00011 0.00000 -0.00862 -0.00903 2.19193 A41 1.86904 -0.00007 0.00000 0.00438 0.00472 1.87376 A42 2.10499 -0.00015 0.00000 0.00464 0.00474 2.10973 A43 2.34986 0.00030 0.00000 -0.01612 -0.01599 2.33386 A44 2.03148 -0.00049 0.00000 0.01651 0.01663 2.04810 A45 1.90183 0.00019 0.00000 -0.00027 -0.00069 1.90114 A46 2.35186 -0.00018 0.00000 0.00490 0.00498 2.35684 A47 2.02564 0.00081 0.00000 -0.02139 -0.02129 2.00435 A48 1.90553 -0.00062 0.00000 0.01631 0.01608 1.92162 A49 1.88425 -0.00007 0.00000 -0.00432 -0.00429 1.87995 D1 2.99176 -0.00006 0.00000 -0.07823 -0.07805 2.91371 D2 0.83108 0.00002 0.00000 -0.07751 -0.07712 0.75396 D3 -1.18521 0.00000 0.00000 -0.07882 -0.07894 -1.26415 D4 -0.53510 -0.00003 0.00000 -0.11021 -0.10992 -0.64501 D5 -2.69577 0.00005 0.00000 -0.10949 -0.10899 -2.80476 D6 1.57112 0.00003 0.00000 -0.11080 -0.11081 1.46032 D7 1.21985 -0.00001 0.00000 -0.09784 -0.09799 1.12187 D8 -0.94082 0.00007 0.00000 -0.09712 -0.09706 -1.03788 D9 -2.95711 0.00005 0.00000 -0.09843 -0.09888 -3.05599 D10 0.01606 -0.00001 0.00000 -0.00693 -0.00679 0.00927 D11 -2.95488 0.00000 0.00000 -0.01114 -0.01098 -2.96586 D12 -2.72622 0.00000 0.00000 0.02134 0.02080 -2.70543 D13 0.58602 0.00001 0.00000 0.01713 0.01660 0.60263 D14 1.81933 0.00009 0.00000 -0.00567 -0.00522 1.81411 D15 -1.15161 0.00010 0.00000 -0.00988 -0.00942 -1.16102 D16 -3.13785 -0.00010 0.00000 -0.06378 -0.06334 3.08200 D17 -0.91205 0.00008 0.00000 -0.06657 -0.06648 -0.97853 D18 1.19700 -0.00005 0.00000 -0.06048 -0.06034 1.13666 D19 -1.08953 -0.00016 0.00000 -0.04399 -0.04276 -1.13229 D20 1.13626 0.00002 0.00000 -0.04678 -0.04590 1.09037 D21 -3.03787 -0.00011 0.00000 -0.04069 -0.03976 -3.07763 D22 1.02462 -0.00022 0.00000 -0.05508 -0.05479 0.96982 D23 -3.03277 -0.00004 0.00000 -0.05787 -0.05793 -3.09070 D24 -0.92372 -0.00017 0.00000 -0.05178 -0.05180 -0.97552 D25 -0.76986 -0.00014 0.00000 -0.11965 -0.11979 -0.88965 D26 1.24656 -0.00011 0.00000 -0.12382 -0.12354 1.12301 D27 -2.93494 -0.00007 0.00000 -0.10104 -0.10083 -3.03577 D28 2.75891 -0.00009 0.00000 -0.13925 -0.13964 2.61926 D29 -1.50786 -0.00006 0.00000 -0.14341 -0.14340 -1.65126 D30 0.59383 -0.00002 0.00000 -0.12063 -0.12068 0.47314 D31 0.99917 -0.00022 0.00000 -0.11146 -0.11144 0.88772 D32 3.01559 -0.00019 0.00000 -0.11562 -0.11520 2.90039 D33 -1.16591 -0.00015 0.00000 -0.09284 -0.09249 -1.25840 D34 2.94857 0.00010 0.00000 0.00633 0.00653 2.95510 D35 -0.02328 0.00008 0.00000 0.02388 0.02403 0.00075 D36 -0.59388 -0.00004 0.00000 0.02823 0.02871 -0.56517 D37 2.71746 -0.00006 0.00000 0.04578 0.04621 2.76367 D38 1.14984 0.00006 0.00000 0.00062 0.00020 1.15005 D39 -1.82201 0.00004 0.00000 0.01817 0.01770 -1.80430 D40 0.93941 0.00004 0.00000 -0.06003 -0.06005 0.87936 D41 -3.10817 -0.00028 0.00000 -0.05249 -0.05290 3.12211 D42 -1.16703 0.00025 0.00000 -0.05371 -0.05378 -1.22081 D43 -1.11364 0.00022 0.00000 -0.05789 -0.05856 -1.17220 D44 1.12197 -0.00010 0.00000 -0.05035 -0.05142 1.07055 D45 3.06311 0.00043 0.00000 -0.05156 -0.05229 3.01082 D46 3.06163 0.00027 0.00000 -0.06825 -0.06807 2.99356 D47 -0.98596 -0.00005 0.00000 -0.06070 -0.06092 -1.04688 D48 0.95519 0.00048 0.00000 -0.06192 -0.06180 0.89339 D49 -0.03904 0.00003 0.00000 0.15201 0.15207 0.11303 D50 2.12119 0.00004 0.00000 0.15355 0.15333 2.27452 D51 -2.13099 0.00000 0.00000 0.15741 0.15773 -1.97326 D52 -2.20532 0.00007 0.00000 0.17302 0.17332 -2.03200 D53 -0.04509 0.00009 0.00000 0.17455 0.17458 0.12949 D54 1.98591 0.00005 0.00000 0.17842 0.17898 2.16490 D55 2.04601 0.00007 0.00000 0.18026 0.18007 2.22608 D56 -2.07694 0.00009 0.00000 0.18180 0.18133 -1.89561 D57 -0.04594 0.00005 0.00000 0.18566 0.18573 0.13979 D58 -0.00819 0.00003 0.00000 0.02277 0.02279 0.01460 D59 2.96438 0.00006 0.00000 0.00489 0.00492 2.96930 D60 -2.97979 0.00004 0.00000 0.01842 0.01846 -2.96132 D61 -0.00722 0.00007 0.00000 0.00055 0.00059 -0.00662 D62 -0.02287 0.00018 0.00000 0.06726 0.06744 0.04457 D63 -1.78775 -0.00008 0.00000 0.04831 0.04892 -1.73883 D64 1.84134 0.00020 0.00000 0.04543 0.04593 1.88727 D65 1.75626 0.00005 0.00000 0.05393 0.05356 1.80981 D66 -0.00863 -0.00021 0.00000 0.03498 0.03504 0.02641 D67 -2.66272 0.00007 0.00000 0.03209 0.03205 -2.63067 D68 -1.87675 0.00014 0.00000 0.02840 0.02814 -1.84862 D69 2.64155 -0.00011 0.00000 0.00945 0.00962 2.65117 D70 -0.01254 0.00017 0.00000 0.00656 0.00663 -0.00591 D71 1.22501 -0.00022 0.00000 0.00446 0.00523 1.23023 D72 -1.93644 -0.00011 0.00000 -0.00781 -0.00683 -1.94327 D73 -0.41741 -0.00021 0.00000 -0.00232 -0.00233 -0.41975 D74 2.70433 -0.00010 0.00000 -0.01458 -0.01439 2.68994 D75 -3.10310 -0.00025 0.00000 0.01471 0.01436 -3.08873 D76 0.01864 -0.00014 0.00000 0.00245 0.00231 0.02095 D77 -1.19517 -0.00008 0.00000 0.00428 0.00351 -1.19165 D78 1.95424 -0.00012 0.00000 -0.01777 -0.01857 1.93567 D79 3.13639 -0.00012 0.00000 0.00881 0.00890 -3.13789 D80 0.00261 -0.00016 0.00000 -0.01324 -0.01318 -0.01056 D81 0.45008 0.00006 0.00000 0.01057 0.01071 0.46079 D82 -2.68370 0.00002 0.00000 -0.01148 -0.01137 -2.69507 D83 -3.12627 0.00004 0.00000 -0.00264 -0.00330 -3.12957 D84 0.00911 0.00007 0.00000 0.01473 0.01451 0.02363 D85 3.10890 0.00012 0.00000 -0.02032 -0.01981 3.08910 D86 -0.01700 0.00004 0.00000 -0.01087 -0.01066 -0.02765 Item Value Threshold Converged? Maximum Force 0.001430 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.298401 0.001800 NO RMS Displacement 0.066245 0.001200 NO Predicted change in Energy=-3.073531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709314 -1.311371 0.084945 2 6 0 -1.556989 1.401011 0.041721 3 1 0 -1.357641 2.478574 -0.080927 4 1 0 -1.632236 -2.408194 -0.008924 5 6 0 -1.155491 0.795763 1.344213 6 1 0 -0.087740 1.064292 1.569284 7 1 0 -1.775176 1.266800 2.156777 8 6 0 -1.323274 -0.716333 1.393410 9 1 0 -0.381583 -1.194380 1.772862 10 1 0 -2.134861 -0.974869 2.130652 11 8 0 -0.230045 2.028669 -3.072369 12 8 0 -0.443946 -2.385570 -2.793335 13 6 0 -2.586470 -0.613236 -0.748407 14 1 0 -3.204691 -1.144706 -1.487961 15 6 0 -2.512353 0.783078 -0.762101 16 1 0 -3.067008 1.362001 -1.516850 17 6 0 0.153346 0.630039 -1.021536 18 1 0 0.776236 1.293102 -0.418711 19 6 0 0.098517 -0.782558 -0.958108 20 1 0 0.667818 -1.411737 -0.266591 21 6 0 -0.266081 -1.275177 -2.317702 22 6 0 -0.173771 0.989289 -2.436840 23 8 0 -0.439753 -0.165651 -3.176063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717000 0.000000 3 H 3.809839 1.102690 0.000000 4 H 1.103527 3.810284 4.895006 0.000000 5 C 2.516444 1.491312 2.214439 3.510499 0.000000 6 H 3.236748 2.146048 2.517148 4.115138 1.123769 7 H 3.308140 2.130512 2.578769 4.268053 1.125232 8 C 1.488347 2.522861 3.518846 2.219097 1.522171 9 H 2.150725 3.333839 4.228452 2.492436 2.177921 10 H 2.116422 3.215956 4.173897 2.623898 2.170896 11 O 4.828327 3.442716 3.228407 5.571049 4.677895 12 O 3.322582 4.859485 5.643748 3.027455 5.267492 13 C 1.396879 2.396106 3.393352 2.163162 2.900351 14 H 2.176686 3.396399 4.303429 2.501313 3.998231 15 C 2.397724 1.393087 2.161496 3.395011 2.505553 16 H 3.399411 2.170442 2.496106 4.306597 3.487148 17 C 2.909102 2.156423 2.566108 3.666680 2.708742 18 H 3.635232 2.380668 2.464320 4.434890 2.662107 19 C 2.153104 2.916905 3.677612 2.557175 3.060117 20 H 2.405080 3.599496 4.389928 2.519834 3.285148 21 C 2.803024 3.794114 4.503922 2.912139 4.299937 22 C 3.743037 2.868112 3.028175 4.423209 3.911212 23 O 3.682205 3.749237 4.173046 4.059776 4.676483 6 7 8 9 10 6 H 0.000000 7 H 1.798220 0.000000 8 C 2.174419 2.172501 0.000000 9 H 2.286785 2.854278 1.122183 0.000000 10 H 2.943469 2.270492 1.126517 1.802826 0.000000 11 O 4.742913 5.505619 5.354752 5.821278 6.302459 12 O 5.573228 6.294091 4.592210 4.719425 5.393970 13 C 3.798610 3.554269 2.488709 3.399419 2.936615 14 H 4.893036 4.598151 3.467785 4.313395 3.777267 15 C 3.375379 3.049142 2.882425 3.857015 3.406010 16 H 4.299870 3.895308 3.978654 4.956691 4.431041 17 C 2.638000 3.771781 3.134499 3.379839 4.212826 18 H 2.179663 3.625401 3.424843 3.511567 4.485245 19 C 3.135803 4.172901 2.748729 2.803264 3.816464 20 H 3.173645 4.360676 2.683959 2.303878 3.713844 21 C 4.540218 5.362833 3.899014 4.092991 4.834291 22 C 4.007749 4.872661 4.347564 4.746913 5.344695 23 O 4.914773 5.681061 4.686570 5.055049 5.629338 11 12 13 14 15 11 O 0.000000 12 O 4.428218 0.000000 13 C 4.234761 3.451565 0.000000 14 H 4.629166 3.296279 1.100726 0.000000 15 C 3.478184 4.294712 1.398347 2.173145 0.000000 16 H 3.303399 4.749122 2.173243 2.510652 1.101108 17 C 2.511787 3.548228 3.021079 3.826707 2.682663 18 H 2.931819 4.545361 3.879512 4.788944 3.345573 19 C 3.532854 2.496391 2.698481 3.364979 3.050620 20 H 4.529342 2.927251 3.385282 4.069321 3.895668 21 C 3.389133 1.220997 2.878377 3.056292 3.420825 22 C 1.219580 3.404373 3.352612 3.826327 2.883789 23 O 2.206756 2.252673 3.271427 3.384245 3.320086 16 17 18 19 20 16 H 0.000000 17 C 3.339428 0.000000 18 H 3.997647 1.091349 0.000000 19 C 3.864179 1.415083 2.249137 0.000000 20 H 4.817228 2.236843 2.711281 1.094607 0.000000 21 C 3.929538 2.342181 3.359859 1.491342 2.257846 22 C 3.058777 1.496379 2.251146 2.323839 3.344125 23 O 3.462539 2.372104 3.348072 2.364241 3.353277 21 22 23 21 C 0.000000 22 C 2.269476 0.000000 23 O 1.413504 1.396812 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 1.284964 1.338216 -0.322124 2 6 0 1.327463 -1.377915 -0.268139 3 1 0 1.199445 -2.466782 -0.150219 4 1 0 1.117386 2.426528 -0.249557 5 6 0 2.396041 -0.742206 0.555283 6 1 0 2.272914 -1.047233 1.629831 7 1 0 3.388511 -1.155971 0.223696 8 6 0 2.423106 0.776429 0.455183 9 1 0 2.450247 1.227880 1.482193 10 1 0 3.371370 1.096414 -0.061967 11 8 0 -2.014488 -2.176730 -0.054700 12 8 0 -1.897777 2.249932 -0.041967 13 6 0 0.819111 0.647401 -1.443296 14 1 0 0.296906 1.176738 -2.254902 15 6 0 0.850470 -0.750342 -1.416756 16 1 0 0.347630 -1.332892 -2.204300 17 6 0 -0.272564 -0.720292 1.019341 18 1 0 0.125515 -1.386297 1.786814 19 6 0 -0.264079 0.694740 1.027789 20 1 0 0.171830 1.324491 1.809813 21 6 0 -1.452460 1.151459 0.251091 22 6 0 -1.483985 -1.117748 0.235990 23 8 0 -2.151506 0.019133 -0.225530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2634620 0.8572937 0.6504543 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 468.7550784263 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.010916 -0.000873 0.003324 Ang= 1.31 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) = -0.506479692355E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001936123 0.000121603 -0.003983340 2 6 0.001982400 -0.001144522 -0.000795070 3 1 0.000310185 -0.000168891 0.000655079 4 1 0.000860189 0.000740815 0.000727490 5 6 0.000901719 0.001182438 0.000248097 6 1 -0.000246567 0.000244740 0.000629654 7 1 -0.000751048 -0.000262579 -0.000445617 8 6 0.000774237 -0.000234644 0.000601351 9 1 0.000148751 0.000197255 -0.000040974 10 1 0.000237302 0.000043172 0.000147992 11 8 -0.000262707 0.007670481 0.000341812 12 8 0.000503714 0.003553174 -0.001950883 13 6 0.000023247 0.002676434 0.000628493 14 1 0.000216587 0.000069587 0.000224570 15 6 -0.000672755 -0.003994941 -0.001034596 16 1 -0.000631760 -0.000208764 0.000703749 17 6 -0.003118458 -0.004883537 -0.007994675 18 1 0.001443845 -0.000633459 0.000131049 19 6 -0.000926008 0.003830728 0.002840231 20 1 -0.000739021 0.000397057 -0.001151750 21 6 -0.001065467 0.000344225 0.003019165 22 6 0.003084435 0.006623395 0.005983310 23 8 -0.000136698 -0.016163767 0.000514861 ------------------------------------------------------------------- Cartesian Forces: Max 0.016163767 RMS 0.003000404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010189195 RMS 0.001549816 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 11 12 17 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 --- -0.05375 0.00051 0.00293 0.00871 0.01082 Eigenvalues --- 0.01360 0.01422 0.01881 0.02062 0.02568 Eigenvalues --- 0.02862 0.03022 0.03073 0.03300 0.03647 Eigenvalues --- 0.04036 0.04203 0.04628 0.04790 0.04997 Eigenvalues --- 0.05809 0.05968 0.06435 0.06874 0.07308 Eigenvalues --- 0.07473 0.07684 0.08355 0.10081 0.10915 Eigenvalues --- 0.11179 0.11303 0.11934 0.13354 0.13471 Eigenvalues --- 0.15700 0.16260 0.17424 0.25159 0.27142 Eigenvalues --- 0.29030 0.31145 0.32135 0.32143 0.32547 Eigenvalues --- 0.33258 0.33493 0.35649 0.36453 0.37273 Eigenvalues --- 0.38976 0.40352 0.40881 0.41125 0.43342 Eigenvalues --- 0.47772 0.49604 0.51503 0.67634 0.74831 Eigenvalues --- 0.95578 1.17160 1.29400 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D82 D13 1 -0.50908 -0.49294 -0.16698 0.15484 0.15302 D36 D4 D30 D12 D81 1 -0.14595 -0.14492 0.14180 0.14078 0.13915 RFO step: Lambda0=9.851647026D-05 Lambda=-1.73908465D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03239686 RMS(Int)= 0.00049463 Iteration 2 RMS(Cart)= 0.00068425 RMS(Int)= 0.00018477 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00018477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08536 -0.00074 0.00000 -0.00287 -0.00287 2.08249 R2 2.81257 0.00064 0.00000 0.00474 0.00474 2.81731 R3 2.63972 -0.00082 0.00000 -0.00749 -0.00746 2.63226 R4 4.06878 -0.00150 0.00000 -0.00520 -0.00513 4.06364 R5 2.08378 -0.00018 0.00000 -0.00011 -0.00011 2.08368 R6 2.81817 -0.00075 0.00000 -0.00423 -0.00416 2.81401 R7 2.63255 0.00173 0.00000 -0.00228 -0.00236 2.63020 R8 4.07505 -0.00033 0.00000 0.04306 0.04297 4.11802 R9 2.12362 -0.00005 0.00000 -0.00166 -0.00166 2.12196 R10 2.12638 -0.00002 0.00000 0.00131 0.00131 2.12769 R11 2.87649 -0.00110 0.00000 0.00145 0.00152 2.87801 R12 2.12062 0.00003 0.00000 -0.00165 -0.00165 2.11897 R13 2.12881 -0.00008 0.00000 0.00082 0.00082 2.12963 R14 2.30467 0.00637 0.00000 0.00131 0.00131 2.30598 R15 2.30735 -0.00254 0.00000 -0.00138 -0.00138 2.30597 R16 2.08007 -0.00031 0.00000 -0.00108 -0.00108 2.07899 R17 2.64249 -0.00292 0.00000 -0.00132 -0.00137 2.64112 R18 2.08079 -0.00027 0.00000 -0.00067 -0.00067 2.08012 R19 2.06235 0.00051 0.00000 0.00243 0.00243 2.06478 R20 2.67412 -0.00243 0.00000 -0.00884 -0.00869 2.66542 R21 2.82775 -0.00412 0.00000 -0.02323 -0.02314 2.80461 R22 2.06851 -0.00134 0.00000 -0.00321 -0.00321 2.06529 R23 2.81823 -0.00256 0.00000 0.00375 0.00376 2.82199 R24 2.67114 -0.00536 0.00000 -0.01951 -0.01967 2.65146 R25 2.63959 0.01019 0.00000 0.03554 0.03542 2.67501 A1 2.04208 -0.00088 0.00000 -0.01241 -0.01252 2.02956 A2 2.08272 0.00046 0.00000 0.01685 0.01670 2.09942 A3 1.71556 0.00009 0.00000 -0.01731 -0.01721 1.69835 A4 2.08006 0.00046 0.00000 0.00553 0.00549 2.08556 A5 1.68094 -0.00033 0.00000 -0.00111 -0.00125 1.67968 A6 1.68654 0.00014 0.00000 -0.00557 -0.00554 1.68100 A7 2.03205 -0.00104 0.00000 -0.00361 -0.00368 2.02837 A8 2.08663 0.00075 0.00000 0.00238 0.00236 2.08900 A9 1.72253 -0.00014 0.00000 -0.00967 -0.00952 1.71301 A10 2.10431 0.00011 0.00000 0.00555 0.00557 2.10988 A11 1.64286 0.00075 0.00000 -0.00747 -0.00764 1.63522 A12 1.67180 -0.00013 0.00000 0.00512 0.00508 1.67688 A13 1.91107 0.00018 0.00000 0.00745 0.00750 1.91857 A14 1.88866 0.00005 0.00000 -0.00436 -0.00446 1.88420 A15 1.98419 -0.00039 0.00000 -0.00436 -0.00441 1.97978 A16 1.85314 0.00000 0.00000 0.00071 0.00074 1.85387 A17 1.91307 0.00018 0.00000 0.00765 0.00758 1.92065 A18 1.90901 0.00002 0.00000 -0.00696 -0.00694 1.90207 A19 1.97940 -0.00023 0.00000 0.00229 0.00215 1.98155 A20 1.92262 0.00051 0.00000 0.00631 0.00626 1.92888 A21 1.87206 -0.00015 0.00000 -0.00815 -0.00809 1.86397 A22 1.91943 -0.00031 0.00000 0.00496 0.00498 1.92441 A23 1.90556 0.00025 0.00000 -0.00832 -0.00834 1.89721 A24 1.86033 -0.00004 0.00000 0.00240 0.00242 1.86275 A25 2.10854 0.00000 0.00000 0.00073 0.00071 2.10925 A26 2.06192 -0.00010 0.00000 -0.00242 -0.00240 2.05952 A27 2.10055 0.00009 0.00000 0.00046 0.00041 2.10096 A28 2.06420 -0.00004 0.00000 0.00234 0.00226 2.06646 A29 2.10336 0.00027 0.00000 0.00153 0.00157 2.10492 A30 2.10019 -0.00017 0.00000 -0.00346 -0.00344 2.09676 A31 1.53390 0.00103 0.00000 0.00644 0.00649 1.54039 A32 1.87975 -0.00115 0.00000 -0.01828 -0.01848 1.86127 A33 1.77944 -0.00093 0.00000 -0.03553 -0.03520 1.74424 A34 2.21912 -0.00120 0.00000 -0.01282 -0.01328 2.20584 A35 2.09595 -0.00151 0.00000 0.00897 0.00880 2.10475 A36 1.84791 0.00300 0.00000 0.02601 0.02570 1.87362 A37 1.87488 0.00117 0.00000 0.01728 0.01695 1.89183 A38 1.56027 0.00006 0.00000 -0.01920 -0.01898 1.54129 A39 1.72667 -0.00121 0.00000 0.02063 0.02094 1.74761 A40 2.19193 0.00001 0.00000 0.00827 0.00819 2.20011 A41 1.87376 0.00043 0.00000 -0.01357 -0.01356 1.86020 A42 2.10973 -0.00053 0.00000 -0.00214 -0.00224 2.10750 A43 2.33386 0.00331 0.00000 0.02465 0.02474 2.35860 A44 2.04810 -0.00384 0.00000 -0.03067 -0.03059 2.01752 A45 1.90114 0.00054 0.00000 0.00605 0.00588 1.90702 A46 2.35684 -0.00245 0.00000 -0.01108 -0.01113 2.34571 A47 2.00435 0.00713 0.00000 0.03209 0.03204 2.03639 A48 1.92162 -0.00468 0.00000 -0.02157 -0.02168 1.89994 A49 1.87995 0.00072 0.00000 0.00430 0.00385 1.88380 D1 2.91371 -0.00039 0.00000 -0.01219 -0.01204 2.90167 D2 0.75396 -0.00020 0.00000 -0.02520 -0.02507 0.72889 D3 -1.26415 -0.00033 0.00000 -0.02680 -0.02665 -1.29080 D4 -0.64501 -0.00018 0.00000 0.01698 0.01699 -0.62802 D5 -2.80476 0.00002 0.00000 0.00397 0.00396 -2.80080 D6 1.46032 -0.00012 0.00000 0.00237 0.00238 1.46269 D7 1.12187 -0.00011 0.00000 0.01107 0.01100 1.13286 D8 -1.03788 0.00008 0.00000 -0.00195 -0.00203 -1.03991 D9 -3.05599 -0.00005 0.00000 -0.00354 -0.00362 -3.05961 D10 0.00927 0.00002 0.00000 0.01101 0.01123 0.02049 D11 -2.96586 0.00006 0.00000 0.01933 0.01966 -2.94620 D12 -2.70543 0.00013 0.00000 -0.01174 -0.01185 -2.71728 D13 0.60263 0.00016 0.00000 -0.00343 -0.00342 0.59921 D14 1.81411 0.00033 0.00000 -0.00841 -0.00833 1.80578 D15 -1.16102 0.00036 0.00000 -0.00010 0.00010 -1.16092 D16 3.08200 0.00023 0.00000 0.04836 0.04868 3.13068 D17 -0.97853 0.00053 0.00000 0.05371 0.05381 -0.92471 D18 1.13666 -0.00010 0.00000 0.04984 0.04968 1.18634 D19 -1.13229 -0.00073 0.00000 0.03177 0.03213 -1.10016 D20 1.09037 -0.00043 0.00000 0.03712 0.03726 1.12763 D21 -3.07763 -0.00106 0.00000 0.03325 0.03313 -3.04451 D22 0.96982 -0.00030 0.00000 0.03612 0.03644 1.00626 D23 -3.09070 0.00000 0.00000 0.04147 0.04157 -3.04913 D24 -0.97552 -0.00063 0.00000 0.03760 0.03743 -0.93808 D25 -0.88965 0.00002 0.00000 0.03064 0.03064 -0.85901 D26 1.12301 0.00013 0.00000 0.03305 0.03304 1.15606 D27 -3.03577 -0.00007 0.00000 0.01817 0.01823 -3.01754 D28 2.61926 0.00039 0.00000 0.01755 0.01752 2.63678 D29 -1.65126 0.00051 0.00000 0.01997 0.01992 -1.63134 D30 0.47314 0.00030 0.00000 0.00509 0.00511 0.47825 D31 0.88772 0.00007 0.00000 0.01516 0.01532 0.90304 D32 2.90039 0.00019 0.00000 0.01757 0.01771 2.91810 D33 -1.25840 -0.00002 0.00000 0.00269 0.00290 -1.25550 D34 2.95510 0.00029 0.00000 -0.00374 -0.00384 2.95126 D35 0.00075 -0.00002 0.00000 -0.00582 -0.00581 -0.00506 D36 -0.56517 -0.00047 0.00000 0.00854 0.00851 -0.55665 D37 2.76367 -0.00078 0.00000 0.00646 0.00654 2.77021 D38 1.15005 0.00035 0.00000 0.00394 0.00369 1.15374 D39 -1.80430 0.00004 0.00000 0.00185 0.00172 -1.80258 D40 0.87936 0.00003 0.00000 0.04897 0.04909 0.92845 D41 3.12211 -0.00110 0.00000 0.03391 0.03363 -3.12744 D42 -1.22081 0.00142 0.00000 0.04121 0.04141 -1.17940 D43 -1.17220 0.00096 0.00000 0.05579 0.05586 -1.11634 D44 1.07055 -0.00017 0.00000 0.04073 0.04040 1.11095 D45 3.01082 0.00235 0.00000 0.04803 0.04818 3.05900 D46 2.99356 0.00075 0.00000 0.05062 0.05072 3.04428 D47 -1.04688 -0.00039 0.00000 0.03556 0.03526 -1.01161 D48 0.89339 0.00214 0.00000 0.04286 0.04304 0.93643 D49 0.11303 -0.00037 0.00000 -0.01788 -0.01782 0.09521 D50 2.27452 -0.00012 0.00000 -0.00415 -0.00413 2.27039 D51 -1.97326 -0.00020 0.00000 -0.00326 -0.00324 -1.97650 D52 -2.03200 -0.00046 0.00000 -0.03025 -0.03019 -2.06219 D53 0.12949 -0.00020 0.00000 -0.01652 -0.01650 0.11300 D54 2.16490 -0.00029 0.00000 -0.01562 -0.01561 2.14929 D55 2.22608 -0.00056 0.00000 -0.03146 -0.03138 2.19470 D56 -1.89561 -0.00031 0.00000 -0.01773 -0.01769 -1.91330 D57 0.13979 -0.00040 0.00000 -0.01684 -0.01680 0.12299 D58 0.01460 0.00004 0.00000 -0.01110 -0.01107 0.00353 D59 2.96930 0.00040 0.00000 -0.00847 -0.00856 2.96075 D60 -2.96132 0.00008 0.00000 -0.00286 -0.00271 -2.96403 D61 -0.00662 0.00045 0.00000 -0.00023 -0.00020 -0.00682 D62 0.04457 0.00081 0.00000 -0.03963 -0.03950 0.00508 D63 -1.73883 -0.00020 0.00000 -0.03208 -0.03198 -1.77081 D64 1.88727 0.00010 0.00000 -0.01488 -0.01465 1.87263 D65 1.80981 0.00065 0.00000 -0.05234 -0.05209 1.75773 D66 0.02641 -0.00036 0.00000 -0.04479 -0.04457 -0.01816 D67 -2.63067 -0.00005 0.00000 -0.02759 -0.02724 -2.65791 D68 -1.84862 0.00103 0.00000 -0.00343 -0.00309 -1.85170 D69 2.65117 0.00001 0.00000 0.00412 0.00443 2.65559 D70 -0.00591 0.00032 0.00000 0.02132 0.02176 0.01585 D71 1.23023 -0.00015 0.00000 0.00765 0.00783 1.23806 D72 -1.94327 0.00009 0.00000 -0.01586 -0.01519 -1.95846 D73 -0.41975 -0.00042 0.00000 0.01895 0.01923 -0.40051 D74 2.68994 -0.00018 0.00000 -0.00456 -0.00379 2.68614 D75 -3.08873 -0.00073 0.00000 -0.01742 -0.01800 -3.10673 D76 0.02095 -0.00050 0.00000 -0.04093 -0.04103 -0.02007 D77 -1.19165 0.00022 0.00000 0.02472 0.02441 -1.16724 D78 1.93567 0.00071 0.00000 0.02659 0.02655 1.96223 D79 -3.13789 -0.00070 0.00000 0.00168 0.00176 -3.13612 D80 -0.01056 -0.00020 0.00000 0.00354 0.00391 -0.00665 D81 0.46079 -0.00057 0.00000 0.01421 0.01426 0.47505 D82 -2.69507 -0.00007 0.00000 0.01607 0.01640 -2.67866 D83 -3.12957 0.00035 0.00000 -0.02718 -0.02740 3.12621 D84 0.02363 -0.00011 0.00000 -0.02915 -0.02953 -0.00590 D85 3.08910 0.00042 0.00000 0.02451 0.02437 3.11347 D86 -0.02765 0.00038 0.00000 0.04346 0.04344 0.01579 Item Value Threshold Converged? Maximum Force 0.010189 0.000450 NO RMS Force 0.001550 0.000300 NO Maximum Displacement 0.132143 0.001800 NO RMS Displacement 0.032403 0.001200 NO Predicted change in Energy=-8.762482D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.710353 -1.316942 0.103760 2 6 0 -1.566526 1.391637 0.023491 3 1 0 -1.363517 2.465995 -0.119137 4 1 0 -1.606298 -2.411591 0.030685 5 6 0 -1.158793 0.813376 1.333763 6 1 0 -0.100382 1.105918 1.568435 7 1 0 -1.798896 1.280514 2.133612 8 6 0 -1.308942 -0.700706 1.400593 9 1 0 -0.363765 -1.168185 1.781964 10 1 0 -2.117715 -0.951153 2.144352 11 8 0 -0.195964 2.081504 -3.002442 12 8 0 -0.502522 -2.343045 -2.857261 13 6 0 -2.590559 -0.637367 -0.735093 14 1 0 -3.206458 -1.181514 -1.466471 15 6 0 -2.515843 0.757745 -0.772875 16 1 0 -3.069112 1.320208 -1.540459 17 6 0 0.175260 0.606394 -1.024517 18 1 0 0.800386 1.241712 -0.392510 19 6 0 0.082237 -0.799780 -0.965505 20 1 0 0.636667 -1.453240 -0.287242 21 6 0 -0.287882 -1.260321 -2.336984 22 6 0 -0.155774 1.013980 -2.412662 23 8 0 -0.417754 -0.146305 -3.180058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713582 0.000000 3 H 3.805337 1.102634 0.000000 4 H 1.102009 3.803442 4.885922 0.000000 5 C 2.520988 1.489109 2.209973 3.506948 0.000000 6 H 3.256920 2.148968 2.508629 4.123751 1.122891 7 H 3.297715 2.125783 2.582595 4.253356 1.125926 8 C 1.490857 2.518066 3.512913 2.211831 1.522976 9 H 2.156803 3.330397 4.221487 2.481316 2.181636 10 H 2.112761 3.207885 4.167625 2.619544 2.165675 11 O 4.846783 3.392732 3.134400 5.601500 4.619293 12 O 3.358480 4.835151 5.600491 3.092451 5.287567 13 C 1.392931 2.396028 3.393507 2.168652 2.904268 14 H 2.173084 3.395654 4.303029 2.512981 4.001728 15 C 2.391992 1.391840 2.161793 3.393769 2.506512 16 H 3.391790 2.169978 2.498407 4.305187 3.488173 17 C 2.920234 2.179162 2.577919 3.660004 2.717356 18 H 3.618951 2.407864 2.501215 4.395207 2.646105 19 C 2.150387 2.915277 3.670399 2.538008 3.070677 20 H 2.383267 3.611639 4.403340 2.459757 3.314948 21 C 2.825573 3.773546 4.467803 2.944401 4.305007 22 C 3.765939 2.840368 2.971069 4.450674 3.883554 23 O 3.718153 3.734658 4.133742 4.105243 4.673832 6 7 8 9 10 6 H 0.000000 7 H 1.798571 0.000000 8 C 2.180064 2.168550 0.000000 9 H 2.299240 2.859962 1.121311 0.000000 10 H 2.938172 2.254352 1.126950 1.804098 0.000000 11 O 4.674807 5.439672 5.325987 5.786119 6.275319 12 O 5.625286 6.302347 4.634319 4.787688 5.437126 13 C 3.813956 3.540405 2.491527 3.402345 2.934833 14 H 4.908228 4.582948 3.471570 4.316644 3.778421 15 C 3.381923 3.038909 2.882300 3.855884 3.404269 16 H 4.304009 3.887650 3.978954 4.954744 4.431937 17 C 2.654977 3.784906 3.129301 3.363928 4.210157 18 H 2.162204 3.624785 3.381933 3.448360 4.445182 19 C 3.175828 4.179810 2.746564 2.807708 3.812337 20 H 3.245931 4.389295 2.683372 2.315973 3.708282 21 C 4.570179 5.359593 3.914743 4.120677 4.850386 22 C 3.982544 4.841436 4.337149 4.732863 5.336416 23 O 4.921074 5.672606 4.699355 5.066440 5.646856 11 12 13 14 15 11 O 0.000000 12 O 4.437531 0.000000 13 C 4.274017 3.431156 0.000000 14 H 4.697826 3.254953 1.100155 0.000000 15 C 3.479246 4.244175 1.397622 2.172268 0.000000 16 H 3.312393 4.662700 2.170191 2.506581 1.100753 17 C 2.495184 3.538011 3.046385 3.850708 2.707077 18 H 2.917141 4.541261 3.891890 4.804187 3.372873 19 C 3.539534 2.510448 2.687621 3.348463 3.035294 20 H 4.534314 2.948644 3.358750 4.029147 3.881058 21 C 3.408676 1.220266 2.873404 3.046652 3.388633 22 C 1.220272 3.404044 3.386645 3.875841 2.885218 23 O 2.245857 2.221947 3.307579 3.432915 3.318706 16 17 18 19 20 16 H 0.000000 17 C 3.361796 0.000000 18 H 4.036949 1.092633 0.000000 19 C 3.841343 1.410482 2.238694 0.000000 20 H 4.795348 2.235747 2.701972 1.092906 0.000000 21 C 3.876702 2.328452 3.350444 1.493332 2.256867 22 C 3.056477 1.484135 2.246580 2.332517 3.351500 23 O 3.445089 2.358936 3.343783 2.362470 3.344887 21 22 23 21 C 0.000000 22 C 2.279391 0.000000 23 O 1.403093 1.415554 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 1.309080 1.353627 -0.276259 2 6 0 1.305937 -1.359567 -0.322052 3 1 0 1.152381 -2.448301 -0.239107 4 1 0 1.157717 2.436605 -0.139616 5 6 0 2.383982 -0.780712 0.526589 6 1 0 2.272378 -1.139650 1.584697 7 1 0 3.368968 -1.184412 0.159795 8 6 0 2.429275 0.741234 0.493672 9 1 0 2.459603 1.151454 1.536811 10 1 0 3.384759 1.063518 -0.009515 11 8 0 -1.968203 -2.210971 -0.065627 12 8 0 -1.926381 2.226347 -0.053693 13 6 0 0.835013 0.716919 -1.420864 14 1 0 0.321924 1.285081 -2.210973 15 6 0 0.836549 -0.680532 -1.442680 16 1 0 0.317691 -1.221209 -2.248975 17 6 0 -0.287573 -0.719797 1.019650 18 1 0 0.132720 -1.381804 1.780535 19 6 0 -0.263571 0.690428 1.031832 20 1 0 0.166569 1.319736 1.815028 21 6 0 -1.457585 1.143677 0.257922 22 6 0 -1.471748 -1.135466 0.227435 23 8 0 -2.161774 0.022140 -0.205698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2604710 0.8582744 0.6505940 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 468.7247193808 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010265 0.000286 -0.001151 Ang= -1.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510178485865E-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 -0.000516508 -0.000240948 0.000339196 2 6 -0.000692378 0.000883625 -0.001223697 3 1 0.000217135 -0.000059063 0.000199278 4 1 -0.000801297 -0.000335606 0.000083128 5 6 -0.000376898 -0.000471923 0.000588554 6 1 -0.000093985 -0.000042752 0.000378504 7 1 -0.000320584 0.000105176 -0.000305219 8 6 -0.001192871 0.000174532 -0.000233840 9 1 0.000317631 0.000225856 -0.000539558 10 1 0.000622255 -0.000440153 0.000518501 11 8 -0.002016291 -0.001201974 -0.000990132 12 8 0.000985658 -0.003121310 0.000744960 13 6 0.000392972 -0.000634438 0.000227610 14 1 -0.000153967 -0.000160014 -0.000169918 15 6 0.000737950 0.001155803 0.000604804 16 1 -0.000620445 0.000221839 0.000516020 17 6 -0.001511444 -0.004312042 0.003179316 18 1 0.000117855 -0.000064004 -0.000253172 19 6 0.002499294 0.002897163 -0.003367985 20 1 0.000167186 0.000044655 -0.000120176 21 6 -0.001348401 -0.001040098 0.003166269 22 6 0.004141372 -0.002720145 -0.003901861 23 8 -0.000554239 0.009135821 0.000559418 ------------------------------------------------------------------- Cartesian Forces: Max 0.009135821 RMS 0.001798530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005042238 RMS 0.000832100 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 11 12 19 20 21 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 --- -0.05489 -0.00262 0.00200 0.00820 0.01108 Eigenvalues --- 0.01241 0.01416 0.01882 0.02079 0.02599 Eigenvalues --- 0.02854 0.03029 0.03089 0.03297 0.03637 Eigenvalues --- 0.04039 0.04205 0.04623 0.04783 0.04987 Eigenvalues --- 0.05797 0.06284 0.06714 0.07065 0.07363 Eigenvalues --- 0.07509 0.07686 0.08342 0.10091 0.10896 Eigenvalues --- 0.11179 0.11310 0.11973 0.13362 0.13810 Eigenvalues --- 0.15806 0.16263 0.17607 0.25212 0.27314 Eigenvalues --- 0.29077 0.31719 0.32136 0.32145 0.32549 Eigenvalues --- 0.33280 0.33515 0.35773 0.36473 0.37284 Eigenvalues --- 0.39000 0.40388 0.40885 0.41125 0.43466 Eigenvalues --- 0.47788 0.49832 0.51571 0.67640 0.74835 Eigenvalues --- 0.95646 1.17259 1.29501 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D67 D13 1 -0.50036 -0.49786 -0.16278 0.14860 0.14524 D36 D37 D30 D4 D82 1 -0.14476 -0.14300 0.14083 -0.13736 0.13711 RFO step: Lambda0=3.917804512D-05 Lambda=-2.67668251D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08190407 RMS(Int)= 0.00298329 Iteration 2 RMS(Cart)= 0.00390485 RMS(Int)= 0.00100172 Iteration 3 RMS(Cart)= 0.00000771 RMS(Int)= 0.00100170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00100170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08249 0.00025 0.00000 0.00170 0.00170 2.08420 R2 2.81731 -0.00030 0.00000 0.00130 0.00147 2.81878 R3 2.63226 -0.00019 0.00000 0.00915 0.00965 2.64190 R4 4.06364 0.00177 0.00000 -0.03707 -0.03712 4.02653 R5 2.08368 -0.00004 0.00000 -0.00030 -0.00030 2.08338 R6 2.81401 0.00034 0.00000 0.01015 0.00972 2.82373 R7 2.63020 -0.00080 0.00000 0.00508 0.00537 2.63557 R8 4.11802 0.00127 0.00000 -0.04723 -0.04748 4.07054 R9 2.12196 -0.00002 0.00000 -0.00418 -0.00418 2.11778 R10 2.12769 0.00001 0.00000 0.00101 0.00101 2.12870 R11 2.87801 -0.00025 0.00000 0.00261 0.00229 2.88030 R12 2.11897 -0.00001 0.00000 -0.00236 -0.00236 2.11661 R13 2.12963 -0.00001 0.00000 0.00117 0.00117 2.13080 R14 2.30598 -0.00051 0.00000 0.00188 0.00188 2.30786 R15 2.30597 0.00228 0.00000 0.00403 0.00403 2.31000 R16 2.07899 0.00028 0.00000 -0.00029 -0.00029 2.07870 R17 2.64112 0.00099 0.00000 -0.00607 -0.00523 2.63589 R18 2.08012 0.00007 0.00000 -0.00236 -0.00236 2.07777 R19 2.06478 -0.00012 0.00000 0.00068 0.00068 2.06546 R20 2.66542 -0.00251 0.00000 -0.00999 -0.01108 2.65434 R21 2.80461 0.00244 0.00000 0.00889 0.00867 2.81328 R22 2.06529 -0.00002 0.00000 0.00263 0.00263 2.06792 R23 2.82199 -0.00206 0.00000 -0.03271 -0.03281 2.78918 R24 2.65146 0.00438 0.00000 0.03565 0.03613 2.68759 R25 2.67501 -0.00504 0.00000 -0.04089 -0.04048 2.63453 A1 2.02956 -0.00002 0.00000 -0.00468 -0.00483 2.02473 A2 2.09942 0.00005 0.00000 0.00816 0.00826 2.10769 A3 1.69835 0.00026 0.00000 -0.02099 -0.01947 1.67888 A4 2.08556 -0.00014 0.00000 -0.00736 -0.00720 2.07835 A5 1.67968 -0.00006 0.00000 0.03824 0.03752 1.71720 A6 1.68100 0.00008 0.00000 -0.00676 -0.00776 1.67324 A7 2.02837 0.00002 0.00000 0.00880 0.00861 2.03698 A8 2.08900 0.00014 0.00000 0.00040 0.00057 2.08956 A9 1.71301 0.00020 0.00000 -0.01295 -0.01152 1.70148 A10 2.10988 -0.00023 0.00000 -0.02027 -0.02064 2.08924 A11 1.63522 -0.00014 0.00000 -0.00386 -0.00406 1.63116 A12 1.67688 0.00015 0.00000 0.04607 0.04486 1.72174 A13 1.91857 0.00009 0.00000 0.01493 0.01535 1.93392 A14 1.88420 -0.00016 0.00000 -0.01427 -0.01405 1.87015 A15 1.97978 0.00006 0.00000 -0.00952 -0.01085 1.96893 A16 1.85387 0.00002 0.00000 0.00621 0.00612 1.85999 A17 1.92065 -0.00025 0.00000 0.00950 0.00940 1.93005 A18 1.90207 0.00024 0.00000 -0.00656 -0.00594 1.89613 A19 1.98155 0.00013 0.00000 0.00417 0.00348 1.98503 A20 1.92888 -0.00013 0.00000 -0.00177 -0.00155 1.92733 A21 1.86397 0.00010 0.00000 -0.00767 -0.00757 1.85641 A22 1.92441 -0.00022 0.00000 0.00998 0.00962 1.93403 A23 1.89721 0.00018 0.00000 -0.01300 -0.01224 1.88498 A24 1.86275 -0.00006 0.00000 0.00766 0.00760 1.87034 A25 2.10925 0.00007 0.00000 0.00289 0.00331 2.11256 A26 2.05952 -0.00013 0.00000 -0.00802 -0.00885 2.05067 A27 2.10096 0.00006 0.00000 0.00600 0.00629 2.10726 A28 2.06646 0.00002 0.00000 0.00157 0.00051 2.06697 A29 2.10492 -0.00005 0.00000 -0.00407 -0.00354 2.10138 A30 2.09676 0.00005 0.00000 0.00124 0.00161 2.09836 A31 1.54039 -0.00011 0.00000 -0.00024 0.00165 1.54204 A32 1.86127 0.00049 0.00000 0.01979 0.01516 1.87643 A33 1.74424 0.00018 0.00000 -0.03959 -0.03739 1.70686 A34 2.20584 -0.00006 0.00000 -0.00924 -0.00853 2.19731 A35 2.10475 -0.00002 0.00000 0.01781 0.01741 2.12216 A36 1.87362 -0.00017 0.00000 0.00014 0.00004 1.87365 A37 1.89183 -0.00002 0.00000 -0.01401 -0.01858 1.87324 A38 1.54129 0.00021 0.00000 -0.00586 -0.00390 1.53739 A39 1.74761 -0.00068 0.00000 0.04925 0.05138 1.79899 A40 2.20011 -0.00022 0.00000 0.00787 0.00865 2.20876 A41 1.86020 0.00076 0.00000 0.00507 0.00482 1.86502 A42 2.10750 -0.00037 0.00000 -0.02714 -0.02755 2.07995 A43 2.35860 -0.00219 0.00000 -0.02793 -0.02891 2.32969 A44 2.01752 0.00299 0.00000 0.03368 0.03261 2.05012 A45 1.90702 -0.00079 0.00000 -0.00489 -0.00630 1.90071 A46 2.34571 0.00209 0.00000 0.02961 0.02927 2.37499 A47 2.03639 -0.00240 0.00000 -0.02760 -0.02793 2.00846 A48 1.89994 0.00037 0.00000 0.00077 -0.00025 1.89969 A49 1.88380 -0.00016 0.00000 -0.00014 0.00014 1.88394 D1 2.90167 0.00009 0.00000 0.01524 0.01451 2.91618 D2 0.72889 0.00038 0.00000 0.00026 0.00030 0.72919 D3 -1.29080 0.00046 0.00000 -0.00362 -0.00367 -1.29448 D4 -0.62802 -0.00019 0.00000 0.00664 0.00645 -0.62157 D5 -2.80080 0.00009 0.00000 -0.00834 -0.00776 -2.80856 D6 1.46269 0.00018 0.00000 -0.01221 -0.01173 1.45096 D7 1.13286 -0.00017 0.00000 0.01995 0.01802 1.15088 D8 -1.03991 0.00012 0.00000 0.00497 0.00381 -1.03610 D9 -3.05961 0.00020 0.00000 0.00110 -0.00016 -3.05977 D10 0.02049 -0.00013 0.00000 0.02463 0.02460 0.04509 D11 -2.94620 -0.00016 0.00000 0.01843 0.01909 -2.92711 D12 -2.71728 0.00018 0.00000 0.03663 0.03620 -2.68108 D13 0.59921 0.00015 0.00000 0.03044 0.03070 0.62991 D14 1.80578 0.00024 0.00000 -0.00244 -0.00139 1.80439 D15 -1.16092 0.00020 0.00000 -0.00864 -0.00689 -1.16781 D16 3.13068 0.00002 0.00000 0.13537 0.13462 -3.01789 D17 -0.92471 -0.00014 0.00000 0.13844 0.13849 -0.78622 D18 1.18634 -0.00053 0.00000 0.11327 0.11368 1.30002 D19 -1.10016 0.00003 0.00000 0.13429 0.13315 -0.96701 D20 1.12763 -0.00012 0.00000 0.13736 0.13702 1.26465 D21 -3.04451 -0.00051 0.00000 0.11218 0.11221 -2.93229 D22 1.00626 -0.00011 0.00000 0.13285 0.13160 1.13786 D23 -3.04913 -0.00026 0.00000 0.13592 0.13547 -2.91366 D24 -0.93808 -0.00065 0.00000 0.11075 0.11067 -0.82742 D25 -0.85901 -0.00005 0.00000 0.07330 0.07315 -0.78585 D26 1.15606 -0.00007 0.00000 0.08070 0.08064 1.23670 D27 -3.01754 0.00016 0.00000 0.05638 0.05703 -2.96051 D28 2.63678 0.00015 0.00000 0.10666 0.10589 2.74268 D29 -1.63134 0.00014 0.00000 0.11405 0.11338 -1.51796 D30 0.47825 0.00037 0.00000 0.08974 0.08977 0.56802 D31 0.90304 0.00010 0.00000 0.05815 0.05940 0.96244 D32 2.91810 0.00009 0.00000 0.06554 0.06689 2.98499 D33 -1.25550 0.00032 0.00000 0.04123 0.04327 -1.21222 D34 2.95126 -0.00011 0.00000 -0.02419 -0.02498 2.92628 D35 -0.00506 -0.00017 0.00000 -0.01666 -0.01670 -0.02176 D36 -0.55665 -0.00035 0.00000 -0.05722 -0.05728 -0.61394 D37 2.77021 -0.00041 0.00000 -0.04969 -0.04901 2.72120 D38 1.15374 -0.00047 0.00000 -0.03715 -0.03920 1.11454 D39 -1.80258 -0.00053 0.00000 -0.02961 -0.03092 -1.83351 D40 0.92845 -0.00018 0.00000 0.13984 0.13980 1.06826 D41 -3.12744 -0.00019 0.00000 0.13374 0.13433 -2.99311 D42 -1.17940 -0.00015 0.00000 0.12449 0.12412 -1.05528 D43 -1.11634 -0.00021 0.00000 0.13350 0.13342 -0.98292 D44 1.11095 -0.00021 0.00000 0.12740 0.12794 1.23889 D45 3.05900 -0.00018 0.00000 0.11815 0.11773 -3.10646 D46 3.04428 0.00003 0.00000 0.14821 0.14845 -3.09046 D47 -1.01161 0.00002 0.00000 0.14211 0.14297 -0.86864 D48 0.93643 0.00006 0.00000 0.13285 0.13276 1.06919 D49 0.09521 -0.00004 0.00000 -0.06264 -0.06273 0.03248 D50 2.27039 -0.00027 0.00000 -0.05403 -0.05450 2.21590 D51 -1.97650 -0.00037 0.00000 -0.04674 -0.04713 -2.02362 D52 -2.06219 -0.00001 0.00000 -0.08253 -0.08210 -2.14429 D53 0.11300 -0.00025 0.00000 -0.07392 -0.07387 0.03912 D54 2.14929 -0.00034 0.00000 -0.06663 -0.06650 2.08279 D55 2.19470 -0.00003 0.00000 -0.09157 -0.09132 2.10338 D56 -1.91330 -0.00027 0.00000 -0.08296 -0.08309 -1.99639 D57 0.12299 -0.00036 0.00000 -0.07567 -0.07572 0.04727 D58 0.00353 0.00015 0.00000 -0.00534 -0.00531 -0.00178 D59 2.96075 0.00021 0.00000 -0.01342 -0.01413 2.94661 D60 -2.96403 0.00012 0.00000 -0.01119 -0.01049 -2.97452 D61 -0.00682 0.00017 0.00000 -0.01927 -0.01931 -0.02613 D62 0.00508 0.00000 0.00000 -0.15237 -0.15236 -0.14728 D63 -1.77081 -0.00016 0.00000 -0.13705 -0.13617 -1.90698 D64 1.87263 -0.00045 0.00000 -0.10019 -0.09990 1.77272 D65 1.75773 0.00022 0.00000 -0.14084 -0.14188 1.61584 D66 -0.01816 0.00006 0.00000 -0.12551 -0.12569 -0.14385 D67 -2.65791 -0.00023 0.00000 -0.08866 -0.08942 -2.74733 D68 -1.85170 -0.00034 0.00000 -0.11616 -0.11658 -1.96828 D69 2.65559 -0.00050 0.00000 -0.10083 -0.10039 2.55521 D70 0.01585 -0.00078 0.00000 -0.06398 -0.06412 -0.04828 D71 1.23806 -0.00096 0.00000 -0.02702 -0.02481 1.21325 D72 -1.95846 0.00043 0.00000 0.03876 0.04153 -1.91693 D73 -0.40051 -0.00093 0.00000 -0.00664 -0.00718 -0.40769 D74 2.68614 0.00046 0.00000 0.05914 0.05917 2.74531 D75 -3.10673 -0.00040 0.00000 -0.02129 -0.02311 -3.12984 D76 -0.02007 0.00099 0.00000 0.04448 0.04324 0.02317 D77 -1.16724 -0.00030 0.00000 -0.02657 -0.02814 -1.19538 D78 1.96223 0.00026 0.00000 0.06965 0.06691 2.02914 D79 -3.13612 -0.00025 0.00000 -0.03251 -0.03056 3.11650 D80 -0.00665 0.00031 0.00000 0.06372 0.06449 0.05783 D81 0.47505 -0.00055 0.00000 -0.00953 -0.00913 0.46592 D82 -2.67866 0.00001 0.00000 0.08670 0.08591 -2.59275 D83 3.12621 0.00070 0.00000 0.03885 0.03973 -3.11725 D84 -0.00590 0.00030 0.00000 -0.03600 -0.03754 -0.04344 D85 3.11347 0.00046 0.00000 0.05027 0.05008 -3.11964 D86 0.01579 -0.00080 0.00000 -0.00418 -0.00258 0.01322 Item Value Threshold Converged? Maximum Force 0.005042 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.260019 0.001800 NO RMS Displacement 0.081599 0.001200 NO Predicted change in Energy=-1.382046D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.676849 -1.326596 0.144809 2 6 0 -1.559371 1.368895 -0.038443 3 1 0 -1.349367 2.431795 -0.242394 4 1 0 -1.543687 -2.420811 0.107776 5 6 0 -1.180267 0.856689 1.313116 6 1 0 -0.156005 1.209776 1.599716 7 1 0 -1.896130 1.312426 2.053896 8 6 0 -1.272422 -0.661155 1.417052 9 1 0 -0.310939 -1.093216 1.795753 10 1 0 -2.070251 -0.910818 2.173721 11 8 0 -0.064359 2.147798 -2.909581 12 8 0 -0.610868 -2.259390 -2.949250 13 6 0 -2.597659 -0.689590 -0.692349 14 1 0 -3.238199 -1.267510 -1.374783 15 6 0 -2.530947 0.700700 -0.783222 16 1 0 -3.102013 1.232833 -1.557581 17 6 0 0.193990 0.549814 -0.984336 18 1 0 0.802579 1.111804 -0.271299 19 6 0 0.043083 -0.846275 -1.017604 20 1 0 0.602371 -1.576558 -0.424838 21 6 0 -0.371767 -1.199384 -2.389358 22 6 0 -0.063158 1.057113 -2.360134 23 8 0 -0.390271 -0.019507 -3.183230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.704266 0.000000 3 H 3.792450 1.102476 0.000000 4 H 1.102910 3.792558 4.869103 0.000000 5 C 2.525524 1.494252 2.220172 3.510972 0.000000 6 H 3.295891 2.162942 2.512133 4.163256 1.120679 7 H 3.264527 2.120018 2.612447 4.224767 1.126459 8 C 1.491635 2.514341 3.510843 2.210017 1.524187 9 H 2.155410 3.314340 4.202152 2.476175 2.188789 10 H 2.108108 3.217415 4.186926 2.612561 2.157961 11 O 4.899065 3.329442 2.974187 5.671423 4.554491 12 O 3.402885 4.747306 5.466230 3.200253 5.310549 13 C 1.398036 2.396455 3.391716 2.179033 2.902046 14 H 2.179556 3.399250 4.305212 2.529714 3.996512 15 C 2.387604 1.394683 2.164559 3.392991 2.498660 16 H 3.388200 2.169340 2.497798 4.307076 3.474981 17 C 2.880264 2.154038 2.544461 3.610657 2.694632 18 H 3.502356 2.387284 2.524695 4.257702 2.550908 19 C 2.130746 2.904065 3.644943 2.502695 3.135113 20 H 2.362588 3.673979 4.462002 2.366856 3.481232 21 C 2.853318 3.678758 4.330198 3.016779 4.311545 22 C 3.815862 2.779588 2.833532 4.514255 3.844589 23 O 3.799949 3.630998 3.946804 4.234070 4.648542 6 7 8 9 10 6 H 0.000000 7 H 1.801348 0.000000 8 C 2.186352 2.165549 0.000000 9 H 2.316507 2.892505 1.120063 0.000000 10 H 2.913888 2.233269 1.127569 1.808676 0.000000 11 O 4.606739 5.356243 5.298055 5.718841 6.262483 12 O 5.738911 6.280226 4.696446 4.895403 5.494841 13 C 3.850042 3.470169 2.491312 3.403330 2.922577 14 H 4.948182 4.495893 3.467893 4.318741 3.752760 15 C 3.402631 2.970932 2.877453 3.846775 3.398932 16 H 4.318335 3.808313 3.972786 4.944233 4.425199 17 C 2.689864 3.765771 3.063245 3.268546 4.151332 18 H 2.104561 3.567886 3.209290 3.220984 4.280453 19 C 3.334268 4.225476 2.773513 2.846276 3.828172 20 H 3.526699 4.553335 2.783051 2.449240 3.786638 21 C 4.665116 5.326854 3.948370 4.186899 4.877479 22 C 3.963878 4.786296 4.322256 4.685798 5.334512 23 O 4.943945 5.609737 4.727843 5.094057 5.684514 11 12 13 14 15 11 O 0.000000 12 O 4.441121 0.000000 13 C 4.402783 3.391934 0.000000 14 H 4.908482 3.219572 1.099999 0.000000 15 C 3.563644 4.140111 1.394852 2.173477 0.000000 16 H 3.448537 4.509786 2.167650 2.510712 1.099506 17 C 2.515326 3.521408 3.068336 3.903208 2.736511 18 H 2.964017 4.531468 3.870907 4.817333 3.397567 19 C 3.543388 2.481088 2.665307 3.327435 3.012257 20 H 4.526511 2.882857 3.331437 3.968360 3.889990 21 C 3.401288 1.222400 2.845053 3.041452 3.294244 22 C 1.221265 3.412659 3.500882 4.056559 2.950197 23 O 2.208690 2.262849 3.395006 3.597039 3.295639 16 17 18 19 20 16 H 0.000000 17 C 3.414492 0.000000 18 H 4.112785 1.092993 0.000000 19 C 3.808660 1.404616 2.228874 0.000000 20 H 4.785210 2.236352 2.700175 1.094298 0.000000 21 C 3.749902 2.313841 3.347663 1.475972 2.224982 22 C 3.147953 1.488723 2.261796 2.331643 3.335344 23 O 3.400681 2.345341 3.343964 2.358236 3.319409 21 22 23 21 C 0.000000 22 C 2.277690 0.000000 23 O 1.422211 1.394131 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 1.384243 1.346074 -0.140779 2 6 0 1.201542 -1.337352 -0.421671 3 1 0 0.950849 -2.410946 -0.422985 4 1 0 1.293156 2.417275 0.105479 5 6 0 2.344254 -0.915539 0.443817 6 1 0 2.277438 -1.396651 1.453762 7 1 0 3.285940 -1.305285 -0.036013 8 6 0 2.456491 0.598584 0.577911 9 1 0 2.488911 0.901319 1.655798 10 1 0 3.432800 0.918160 0.113041 11 8 0 -1.994865 -2.200407 -0.070523 12 8 0 -1.898114 2.239634 -0.055310 13 6 0 0.908212 0.849143 -1.357725 14 1 0 0.471642 1.519825 -2.112437 15 6 0 0.815379 -0.535764 -1.495671 16 1 0 0.281029 -0.972174 -2.351785 17 6 0 -0.282775 -0.704240 1.005162 18 1 0 0.193112 -1.356245 1.742084 19 6 0 -0.279041 0.700246 1.023896 20 1 0 0.085853 1.340265 1.833042 21 6 0 -1.438269 1.142060 0.224220 22 6 0 -1.488984 -1.134958 0.246322 23 8 0 -2.167902 -0.002361 -0.200777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2624401 0.8588788 0.6506487 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 468.9230346858 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 -0.022044 0.001631 0.010461 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490959390867E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002970640 -0.000721373 -0.002001979 2 6 0.005407840 -0.000317634 0.002458086 3 1 -0.000234847 0.000193453 0.000887927 4 1 -0.002542252 0.000035833 0.000240240 5 6 -0.004026342 -0.000170533 -0.001949007 6 1 0.000140097 -0.000056910 -0.000004422 7 1 0.000622463 0.000372636 0.000423791 8 6 -0.001893490 0.000408723 -0.000421010 9 1 0.000779484 0.000668531 -0.000591123 10 1 0.001412914 -0.001185923 0.001004313 11 8 0.001931266 0.004275130 0.002874782 12 8 -0.001982145 0.007812570 -0.001283816 13 6 0.000219142 0.001932530 0.000143372 14 1 0.000211335 -0.000111125 -0.000058043 15 6 -0.000858237 -0.002087959 -0.002171950 16 1 -0.001348066 0.000615532 -0.000056306 17 6 -0.001678545 0.013287301 0.003931394 18 1 0.003002927 0.000062991 -0.002765637 19 6 -0.001490147 -0.004892197 0.013166440 20 1 0.000920722 0.000986654 0.001673962 21 6 0.004407206 -0.004385445 -0.016194740 22 6 0.000560296 0.005634253 0.004343568 23 8 -0.006532263 -0.022357036 -0.003649842 ------------------------------------------------------------------- Cartesian Forces: Max 0.022357036 RMS 0.004697711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016203925 RMS 0.002299599 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 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 --- -0.05544 -0.00222 0.00472 0.00821 0.01126 Eigenvalues --- 0.01337 0.01420 0.01883 0.02093 0.02611 Eigenvalues --- 0.02869 0.03033 0.03086 0.03304 0.03658 Eigenvalues --- 0.04041 0.04214 0.04618 0.04807 0.05010 Eigenvalues --- 0.05795 0.06291 0.06848 0.07100 0.07378 Eigenvalues --- 0.07496 0.07686 0.08348 0.10098 0.10897 Eigenvalues --- 0.11179 0.11288 0.11955 0.13369 0.13853 Eigenvalues --- 0.15789 0.16276 0.17660 0.25273 0.27459 Eigenvalues --- 0.29145 0.32132 0.32139 0.32294 0.32561 Eigenvalues --- 0.33309 0.33549 0.35905 0.36507 0.37299 Eigenvalues --- 0.38994 0.40398 0.40885 0.41125 0.43473 Eigenvalues --- 0.47788 0.49770 0.51605 0.67647 0.74786 Eigenvalues --- 0.95746 1.17326 1.29512 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D30 D36 1 0.50068 0.50055 0.17338 -0.14902 0.14779 D37 D13 D82 D67 D12 1 0.14667 -0.14656 -0.14108 -0.14038 -0.13691 RFO step: Lambda0=2.163692154D-04 Lambda=-4.98443808D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06852841 RMS(Int)= 0.00361130 Iteration 2 RMS(Cart)= 0.00421989 RMS(Int)= 0.00074927 Iteration 3 RMS(Cart)= 0.00001703 RMS(Int)= 0.00074908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08420 -0.00035 0.00000 -0.00119 -0.00119 2.08301 R2 2.81878 0.00025 0.00000 -0.00064 -0.00079 2.81800 R3 2.64190 0.00049 0.00000 -0.01005 -0.01017 2.63174 R4 4.02653 -0.00164 0.00000 0.04430 0.04401 4.07053 R5 2.08338 -0.00002 0.00000 -0.00117 -0.00117 2.08221 R6 2.82373 -0.00187 0.00000 -0.01333 -0.01280 2.81093 R7 2.63557 0.00303 0.00000 -0.00343 -0.00339 2.63218 R8 4.07054 -0.00116 0.00000 0.06529 0.06536 4.13590 R9 2.11778 0.00011 0.00000 0.00262 0.00262 2.12040 R10 2.12870 0.00003 0.00000 -0.00033 -0.00033 2.12837 R11 2.88030 0.00075 0.00000 -0.00098 -0.00058 2.87972 R12 2.11661 0.00021 0.00000 0.00664 0.00664 2.12325 R13 2.13080 -0.00006 0.00000 -0.00375 -0.00375 2.12705 R14 2.30786 0.00252 0.00000 -0.00227 -0.00227 2.30558 R15 2.31000 -0.00580 0.00000 -0.00820 -0.00820 2.30180 R16 2.07870 -0.00003 0.00000 0.00229 0.00229 2.08098 R17 2.63589 -0.00044 0.00000 0.00965 0.00955 2.64544 R18 2.07777 0.00104 0.00000 0.00355 0.00355 2.08132 R19 2.06546 -0.00010 0.00000 -0.00328 -0.00328 2.06218 R20 2.65434 0.00750 0.00000 0.00332 0.00245 2.65679 R21 2.81328 -0.00075 0.00000 -0.00284 -0.00295 2.81033 R22 2.06792 0.00072 0.00000 -0.00024 -0.00024 2.06768 R23 2.78918 0.01379 0.00000 0.07437 0.07419 2.86338 R24 2.68759 -0.00915 0.00000 -0.06616 -0.06576 2.62183 R25 2.63453 0.01620 0.00000 0.05265 0.05309 2.68761 A1 2.02473 0.00054 0.00000 0.00277 0.00450 2.02923 A2 2.10769 -0.00009 0.00000 -0.01538 -0.01521 2.09248 A3 1.67888 0.00015 0.00000 0.03917 0.03920 1.71808 A4 2.07835 -0.00064 0.00000 0.01691 0.01493 2.09328 A5 1.71720 -0.00028 0.00000 -0.03671 -0.03713 1.68007 A6 1.67324 0.00060 0.00000 -0.01365 -0.01272 1.66052 A7 2.03698 0.00046 0.00000 0.00827 0.00919 2.04617 A8 2.08956 0.00006 0.00000 0.00578 0.00569 2.09526 A9 1.70148 -0.00018 0.00000 -0.00105 -0.00118 1.70031 A10 2.08924 -0.00069 0.00000 -0.01312 -0.01385 2.07539 A11 1.63116 0.00026 0.00000 0.01461 0.01357 1.64474 A12 1.72174 0.00036 0.00000 -0.01543 -0.01463 1.70710 A13 1.93392 -0.00058 0.00000 -0.00730 -0.00649 1.92743 A14 1.87015 0.00041 0.00000 0.00440 0.00566 1.87581 A15 1.96893 0.00056 0.00000 0.00806 0.00437 1.97330 A16 1.85999 -0.00014 0.00000 -0.00166 -0.00215 1.85784 A17 1.93005 -0.00001 0.00000 -0.01391 -0.01239 1.91766 A18 1.89613 -0.00025 0.00000 0.01098 0.01155 1.90768 A19 1.98503 0.00031 0.00000 0.00988 0.00501 1.99004 A20 1.92733 -0.00010 0.00000 -0.01655 -0.01483 1.91250 A21 1.85641 0.00018 0.00000 0.02507 0.02557 1.88198 A22 1.93403 -0.00019 0.00000 -0.02046 -0.01930 1.91473 A23 1.88498 0.00004 0.00000 0.02074 0.02167 1.90665 A24 1.87034 -0.00026 0.00000 -0.01731 -0.01767 1.85267 A25 2.11256 -0.00042 0.00000 -0.00671 -0.00634 2.10622 A26 2.05067 0.00054 0.00000 0.01716 0.01632 2.06698 A27 2.10726 -0.00007 0.00000 -0.00929 -0.00882 2.09844 A28 2.06697 -0.00006 0.00000 -0.00451 -0.00539 2.06158 A29 2.10138 0.00017 0.00000 0.00951 0.00969 2.11107 A30 2.09836 0.00000 0.00000 0.00104 0.00119 2.09956 A31 1.54204 0.00111 0.00000 0.03470 0.03427 1.57631 A32 1.87643 -0.00084 0.00000 0.01330 0.01248 1.88890 A33 1.70686 0.00051 0.00000 -0.03300 -0.03224 1.67462 A34 2.19731 0.00030 0.00000 0.00798 0.00710 2.20441 A35 2.12216 0.00036 0.00000 -0.01714 -0.01669 2.10547 A36 1.87365 -0.00100 0.00000 -0.00082 -0.00064 1.87301 A37 1.87324 -0.00022 0.00000 -0.01919 -0.01988 1.85336 A38 1.53739 0.00053 0.00000 0.00338 0.00358 1.54098 A39 1.79899 0.00063 0.00000 0.02778 0.02784 1.82683 A40 2.20876 -0.00053 0.00000 -0.00065 -0.00110 2.20767 A41 1.86502 -0.00049 0.00000 -0.00567 -0.00520 1.85982 A42 2.07995 0.00056 0.00000 0.00139 0.00149 2.08143 A43 2.32969 0.00601 0.00000 0.02828 0.02805 2.35774 A44 2.05012 -0.00624 0.00000 -0.02393 -0.02419 2.02594 A45 1.90071 0.00039 0.00000 -0.00029 -0.00136 1.89935 A46 2.37499 -0.00567 0.00000 -0.03961 -0.03946 2.33553 A47 2.00846 0.00549 0.00000 0.04218 0.04231 2.05078 A48 1.89969 0.00018 0.00000 -0.00236 -0.00288 1.89680 A49 1.88394 0.00101 0.00000 0.01093 0.01095 1.89490 D1 2.91618 0.00086 0.00000 0.14696 0.14665 3.06282 D2 0.72919 0.00096 0.00000 0.17997 0.18008 0.90927 D3 -1.29448 0.00121 0.00000 0.19487 0.19454 -1.09994 D4 -0.62157 0.00034 0.00000 0.15447 0.15426 -0.46731 D5 -2.80856 0.00043 0.00000 0.18748 0.18770 -2.62086 D6 1.45096 0.00068 0.00000 0.20237 0.20215 1.65311 D7 1.15088 0.00071 0.00000 0.12096 0.12059 1.27147 D8 -1.03610 0.00080 0.00000 0.15397 0.15402 -0.88208 D9 -3.05977 0.00105 0.00000 0.16887 0.16848 -2.89129 D10 0.04509 -0.00043 0.00000 -0.03394 -0.03421 0.01088 D11 -2.92711 -0.00071 0.00000 -0.04077 -0.04133 -2.96844 D12 -2.68108 -0.00002 0.00000 -0.04648 -0.04700 -2.72808 D13 0.62991 -0.00030 0.00000 -0.05332 -0.05412 0.57579 D14 1.80439 0.00010 0.00000 0.00055 0.00081 1.80519 D15 -1.16781 -0.00018 0.00000 -0.00629 -0.00631 -1.17413 D16 -3.01789 -0.00045 0.00000 0.02072 0.02124 -2.99665 D17 -0.78622 -0.00086 0.00000 0.01743 0.01751 -0.76872 D18 1.30002 -0.00009 0.00000 0.02228 0.02291 1.32293 D19 -0.96701 0.00009 0.00000 0.02499 0.02631 -0.94070 D20 1.26465 -0.00032 0.00000 0.02169 0.02259 1.28723 D21 -2.93229 0.00044 0.00000 0.02655 0.02799 -2.90431 D22 1.13786 -0.00050 0.00000 0.03168 0.03199 1.16985 D23 -2.91366 -0.00091 0.00000 0.02839 0.02826 -2.88540 D24 -0.82742 -0.00014 0.00000 0.03325 0.03366 -0.79375 D25 -0.78585 -0.00038 0.00000 0.08714 0.08686 -0.69900 D26 1.23670 -0.00061 0.00000 0.08383 0.08408 1.32078 D27 -2.96051 -0.00032 0.00000 0.10508 0.10488 -2.85564 D28 2.74268 0.00008 0.00000 0.08316 0.08261 2.82529 D29 -1.51796 -0.00016 0.00000 0.07984 0.07983 -1.43813 D30 0.56802 0.00013 0.00000 0.10110 0.10063 0.66865 D31 0.96244 -0.00038 0.00000 0.09484 0.09420 1.05664 D32 2.98499 -0.00061 0.00000 0.09153 0.09142 3.07641 D33 -1.21222 -0.00032 0.00000 0.11278 0.11222 -1.10000 D34 2.92628 0.00039 0.00000 -0.00314 -0.00303 2.92325 D35 -0.02176 -0.00022 0.00000 -0.03825 -0.03837 -0.06013 D36 -0.61394 0.00000 0.00000 0.00134 0.00194 -0.61200 D37 2.72120 -0.00060 0.00000 -0.03376 -0.03340 2.68781 D38 1.11454 0.00036 0.00000 0.00604 0.00589 1.12043 D39 -1.83351 -0.00024 0.00000 -0.02907 -0.02944 -1.86295 D40 1.06826 -0.00064 0.00000 0.00895 0.00853 1.07679 D41 -2.99311 -0.00008 0.00000 0.03319 0.03285 -2.96026 D42 -1.05528 -0.00119 0.00000 0.02298 0.02271 -1.03257 D43 -0.98292 -0.00113 0.00000 -0.00196 -0.00316 -0.98608 D44 1.23889 -0.00056 0.00000 0.02229 0.02116 1.26005 D45 -3.10646 -0.00167 0.00000 0.01207 0.01102 -3.09544 D46 -3.09046 -0.00054 0.00000 0.01086 0.01059 -3.07987 D47 -0.86864 0.00003 0.00000 0.03510 0.03491 -0.83373 D48 1.06919 -0.00108 0.00000 0.02489 0.02476 1.09396 D49 0.03248 -0.00042 0.00000 -0.16431 -0.16479 -0.13231 D50 2.21590 -0.00046 0.00000 -0.19528 -0.19587 2.02003 D51 -2.02362 -0.00085 0.00000 -0.21532 -0.21539 -2.23902 D52 -2.14429 -0.00005 0.00000 -0.14998 -0.15003 -2.29432 D53 0.03912 -0.00009 0.00000 -0.18095 -0.18110 -0.14198 D54 2.08279 -0.00049 0.00000 -0.20099 -0.20063 1.88216 D55 2.10338 0.00027 0.00000 -0.14658 -0.14713 1.95625 D56 -1.99639 0.00023 0.00000 -0.17755 -0.17820 -2.17459 D57 0.04727 -0.00017 0.00000 -0.19759 -0.19773 -0.15046 D58 -0.00178 -0.00009 0.00000 -0.02369 -0.02370 -0.02547 D59 2.94661 0.00053 0.00000 0.01232 0.01238 2.95899 D60 -2.97452 -0.00033 0.00000 -0.03076 -0.03102 -3.00554 D61 -0.02613 0.00029 0.00000 0.00526 0.00505 -0.02108 D62 -0.14728 0.00046 0.00000 -0.04268 -0.04251 -0.18979 D63 -1.90698 0.00017 0.00000 -0.03124 -0.03067 -1.93765 D64 1.77272 0.00086 0.00000 -0.02204 -0.02190 1.75082 D65 1.61584 0.00138 0.00000 0.01737 0.01693 1.63278 D66 -0.14385 0.00110 0.00000 0.02881 0.02876 -0.11508 D67 -2.74733 0.00178 0.00000 0.03801 0.03753 -2.70980 D68 -1.96828 0.00064 0.00000 -0.01065 -0.01099 -1.97928 D69 2.55521 0.00035 0.00000 0.00079 0.00084 2.55605 D70 -0.04828 0.00103 0.00000 0.01000 0.00961 -0.03867 D71 1.21325 0.00107 0.00000 0.04058 0.04045 1.25370 D72 -1.91693 0.00090 0.00000 0.01511 0.01481 -1.90212 D73 -0.40769 -0.00062 0.00000 0.02285 0.02240 -0.38529 D74 2.74531 -0.00078 0.00000 -0.00262 -0.00324 2.74208 D75 -3.12984 0.00009 0.00000 0.04193 0.04143 -3.08841 D76 0.02317 -0.00008 0.00000 0.01646 0.01580 0.03896 D77 -1.19538 0.00061 0.00000 0.01860 0.01847 -1.17691 D78 2.02914 -0.00159 0.00000 -0.04310 -0.04368 1.98546 D79 3.11650 0.00078 0.00000 0.03022 0.03077 -3.13591 D80 0.05783 -0.00143 0.00000 -0.03148 -0.03137 0.02646 D81 0.46592 0.00176 0.00000 0.03914 0.03952 0.50544 D82 -2.59275 -0.00044 0.00000 -0.02256 -0.02263 -2.61538 D83 -3.11725 -0.00099 0.00000 -0.01106 -0.01003 -3.12728 D84 -0.04344 0.00142 0.00000 0.04201 0.04143 -0.00201 D85 -3.11964 -0.00081 0.00000 -0.05430 -0.05563 3.10792 D86 0.01322 -0.00076 0.00000 -0.03533 -0.03532 -0.02210 Item Value Threshold Converged? Maximum Force 0.016204 0.000450 NO RMS Force 0.002300 0.000300 NO Maximum Displacement 0.351581 0.001800 NO RMS Displacement 0.068780 0.001200 NO Predicted change in Energy=-4.091360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.699470 -1.324848 0.171547 2 6 0 -1.573345 1.383003 -0.047164 3 1 0 -1.343518 2.438207 -0.265819 4 1 0 -1.624363 -2.424557 0.167260 5 6 0 -1.252785 0.885052 1.317345 6 1 0 -0.272330 1.304012 1.666939 7 1 0 -2.038731 1.286383 2.017157 8 6 0 -1.227710 -0.635976 1.407116 9 1 0 -0.189332 -0.983575 1.658854 10 1 0 -1.884203 -0.968185 2.258937 11 8 0 0.028259 2.158106 -2.821966 12 8 0 -0.660525 -2.226069 -3.047267 13 6 0 -2.599108 -0.687341 -0.679174 14 1 0 -3.246534 -1.271281 -1.351866 15 6 0 -2.525132 0.704926 -0.805095 16 1 0 -3.098257 1.223042 -1.590038 17 6 0 0.212728 0.509294 -0.961856 18 1 0 0.846001 1.052135 -0.258200 19 6 0 0.039255 -0.884606 -1.021299 20 1 0 0.586502 -1.633740 -0.441187 21 6 0 -0.378000 -1.207689 -2.441668 22 6 0 -0.035483 1.044842 -2.326858 23 8 0 -0.406423 -0.032301 -3.178261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719595 0.000000 3 H 3.805072 1.101856 0.000000 4 H 1.102279 3.813934 4.890082 0.000000 5 C 2.529039 1.487481 2.219669 3.523390 0.000000 6 H 3.344224 2.153376 2.483827 4.240196 1.122068 7 H 3.215572 2.118334 2.649905 4.167121 1.126283 8 C 1.491219 2.512104 3.501817 2.212148 1.523881 9 H 2.146874 3.229037 4.092078 2.522022 2.177000 10 H 2.125684 3.307993 4.274370 2.561962 2.172503 11 O 4.906846 3.296277 2.914467 5.715543 4.516153 12 O 3.500338 4.781135 5.473427 3.361780 5.392558 13 C 1.392655 2.395401 3.393585 2.164370 2.875951 14 H 2.171880 3.398092 4.308279 2.503843 3.968563 15 C 2.399068 1.392891 2.165939 3.398606 2.481141 16 H 3.398754 2.175179 2.511830 4.308763 3.460185 17 C 2.881871 2.188627 2.574311 3.641056 2.735632 18 H 3.509154 2.450969 2.591380 4.286153 2.629670 19 C 2.154033 2.948129 3.677485 2.559638 3.204732 20 H 2.386740 3.731076 4.509599 2.425598 3.580464 21 C 2.930683 3.724807 4.354205 3.136989 4.390330 22 C 3.824436 2.770627 2.810748 4.558716 3.845461 23 O 3.816263 3.628851 3.932413 4.289380 4.665655 6 7 8 9 10 6 H 0.000000 7 H 1.800870 0.000000 8 C 2.178030 2.173792 0.000000 9 H 2.289107 2.949808 1.123577 0.000000 10 H 2.848065 2.272755 1.125587 1.798033 0.000000 11 O 4.579312 5.333803 5.222019 5.476792 6.264725 12 O 5.902195 6.315470 4.763572 4.890132 5.588869 13 C 3.857931 3.388187 2.497193 3.370630 3.036850 14 H 4.958952 4.398949 3.477247 4.300430 3.871139 15 C 3.397789 2.922291 2.893993 3.791839 3.549420 16 H 4.312809 3.760115 3.992220 4.887362 4.592386 17 C 2.788803 3.814112 2.999755 3.042767 4.117472 18 H 2.240596 3.681548 3.150123 2.981799 4.227492 19 C 3.480483 4.273573 2.750311 2.691703 3.803501 20 H 3.716474 4.632755 2.775450 2.331267 3.719949 21 C 4.816686 5.372108 3.982713 4.110974 4.941832 22 C 4.009200 4.789761 4.264870 4.474824 5.338498 23 O 5.027890 5.603188 4.697299 4.934545 5.711640 11 12 13 14 15 11 O 0.000000 12 O 4.443667 0.000000 13 C 4.426193 3.425442 0.000000 14 H 4.964490 3.236271 1.101209 0.000000 15 C 3.563609 4.134589 1.399906 2.173654 0.000000 16 H 3.488136 4.467933 2.174486 2.510051 1.101387 17 C 2.492513 3.548763 3.068920 3.910122 2.749313 18 H 2.909428 4.560169 3.882239 4.831482 3.432810 19 C 3.535622 2.528589 2.667756 3.324936 3.024803 20 H 4.511967 2.949166 3.331729 3.956372 3.909482 21 C 3.411488 1.218059 2.882789 3.069235 3.308572 22 C 1.220062 3.407128 3.505352 4.077485 2.937627 23 O 2.261366 2.212317 3.388567 3.596807 3.265631 16 17 18 19 20 16 H 0.000000 17 C 3.444804 0.000000 18 H 4.166555 1.091258 0.000000 19 C 3.822254 1.405910 2.232516 0.000000 20 H 4.801928 2.236828 2.704580 1.094171 0.000000 21 C 3.746135 2.342399 3.372317 1.515234 2.261351 22 C 3.155193 1.487162 2.248648 2.330846 3.334280 23 O 3.368131 2.364133 3.357279 2.361681 3.322963 21 22 23 21 C 0.000000 22 C 2.281314 0.000000 23 O 1.387413 1.422223 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 1.372624 1.397513 -0.104731 2 6 0 1.244955 -1.294036 -0.472777 3 1 0 1.009313 -2.370208 -0.493132 4 1 0 1.294670 2.471499 0.130848 5 6 0 2.400955 -0.865874 0.359653 6 1 0 2.421914 -1.437871 1.324751 7 1 0 3.339867 -1.144420 -0.196558 8 6 0 2.409534 0.631139 0.644417 9 1 0 2.284957 0.807781 1.747007 10 1 0 3.415837 1.054973 0.371168 11 8 0 -1.867707 -2.286578 -0.035007 12 8 0 -2.045091 2.153273 -0.084309 13 6 0 0.899746 0.918307 -1.323844 14 1 0 0.456148 1.603569 -2.062964 15 6 0 0.818376 -0.466896 -1.509123 16 1 0 0.293276 -0.880469 -2.384497 17 6 0 -0.250758 -0.705218 1.012559 18 1 0 0.224891 -1.347953 1.755184 19 6 0 -0.310852 0.699072 1.043287 20 1 0 0.019711 1.346761 1.860867 21 6 0 -1.523711 1.097391 0.227046 22 6 0 -1.429673 -1.181939 0.241489 23 8 0 -2.155670 -0.051747 -0.225750 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569710 0.8531269 0.6477296 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 468.1644876052 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.007377 0.001152 -0.018715 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495796164199E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-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 -0.002232927 0.001534574 -0.000795401 2 6 -0.002509520 -0.000432675 -0.001601748 3 1 0.000114844 0.000134637 0.000725407 4 1 0.000309196 0.000150387 0.000187488 5 6 0.001642539 -0.001707915 0.000725027 6 1 0.000107543 -0.000052455 -0.000016673 7 1 -0.000015683 -0.000177373 -0.000041676 8 6 0.002433371 -0.001150385 0.000716548 9 1 0.000037229 0.000090877 -0.000257291 10 1 -0.000570756 0.000384580 -0.000399625 11 8 -0.001708476 -0.003944075 -0.003068582 12 8 -0.001161166 -0.007476272 -0.000365764 13 6 -0.001061378 0.001322766 -0.000496012 14 1 0.000554098 0.000234243 -0.000160542 15 6 0.000495335 -0.000474294 0.000261411 16 1 0.000894701 -0.000524204 0.000134040 17 6 -0.000229732 -0.002555484 -0.005077977 18 1 -0.000519580 0.000451093 0.000804650 19 6 -0.001494932 -0.004373046 -0.009722199 20 1 -0.001592986 0.000718915 0.000683579 21 6 0.005541738 -0.000689155 0.021944249 22 6 -0.000921660 -0.004388897 0.000976950 23 8 0.001888201 0.022924158 -0.005155859 ------------------------------------------------------------------- Cartesian Forces: Max 0.022924158 RMS 0.004448023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015014471 RMS 0.002143729 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 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 --- -0.05552 -0.00105 0.00375 0.00819 0.01125 Eigenvalues --- 0.01332 0.01422 0.01904 0.02117 0.02607 Eigenvalues --- 0.02873 0.03027 0.03083 0.03316 0.03649 Eigenvalues --- 0.04036 0.04207 0.04613 0.04804 0.04993 Eigenvalues --- 0.05818 0.06275 0.06857 0.07118 0.07409 Eigenvalues --- 0.07509 0.07687 0.08346 0.10088 0.10915 Eigenvalues --- 0.11203 0.11351 0.11956 0.13355 0.13863 Eigenvalues --- 0.15789 0.16255 0.17683 0.25213 0.27439 Eigenvalues --- 0.29147 0.32135 0.32139 0.32509 0.32780 Eigenvalues --- 0.33290 0.33560 0.35963 0.36519 0.37273 Eigenvalues --- 0.39006 0.40438 0.40885 0.41125 0.43525 Eigenvalues --- 0.47766 0.49763 0.51544 0.67605 0.74811 Eigenvalues --- 0.95693 1.17374 1.29549 Eigenvectors required to have negative eigenvalues: R8 R4 D69 D30 D13 1 -0.50063 -0.49958 -0.17425 0.14915 0.14844 D36 D37 D82 D67 D12 1 -0.14730 -0.14517 0.14101 0.14062 0.13823 RFO step: Lambda0=1.764470364D-06 Lambda=-3.92717040D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08358875 RMS(Int)= 0.01011678 Iteration 2 RMS(Cart)= 0.00976366 RMS(Int)= 0.00149673 Iteration 3 RMS(Cart)= 0.00011471 RMS(Int)= 0.00149262 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00149262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08301 -0.00013 0.00000 0.00185 0.00185 2.08485 R2 2.81800 -0.00037 0.00000 -0.00032 -0.00122 2.81678 R3 2.63174 0.00046 0.00000 -0.00433 -0.00520 2.62653 R4 4.07053 -0.00068 0.00000 0.01700 0.01626 4.08679 R5 2.08221 0.00001 0.00000 0.00011 0.00011 2.08231 R6 2.81093 0.00132 0.00000 0.00531 0.00652 2.81745 R7 2.63218 -0.00094 0.00000 -0.00219 -0.00182 2.63037 R8 4.13590 -0.00031 0.00000 -0.01892 -0.01816 4.11774 R9 2.12040 0.00007 0.00000 -0.00043 -0.00043 2.11997 R10 2.12837 -0.00008 0.00000 0.00178 0.00178 2.13015 R11 2.87972 -0.00129 0.00000 -0.00335 -0.00292 2.87680 R12 2.12325 -0.00005 0.00000 0.00224 0.00224 2.12549 R13 2.12705 -0.00008 0.00000 -0.00206 -0.00206 2.12499 R14 2.30558 -0.00244 0.00000 0.00289 0.00289 2.30848 R15 2.30180 0.00670 0.00000 0.00764 0.00764 2.30944 R16 2.08098 -0.00035 0.00000 -0.00126 -0.00126 2.07972 R17 2.64544 -0.00130 0.00000 -0.00480 -0.00531 2.64013 R18 2.08132 -0.00081 0.00000 -0.00196 -0.00196 2.07936 R19 2.06218 0.00044 0.00000 0.00355 0.00355 2.06573 R20 2.65679 -0.00078 0.00000 -0.00378 -0.00457 2.65221 R21 2.81033 -0.00026 0.00000 -0.00986 -0.00981 2.80052 R22 2.06768 -0.00093 0.00000 -0.00290 -0.00290 2.06478 R23 2.86338 -0.01432 0.00000 -0.08843 -0.08906 2.77432 R24 2.62183 0.01501 0.00000 0.09359 0.09414 2.71597 R25 2.68761 -0.01052 0.00000 -0.02454 -0.02356 2.66406 A1 2.02923 -0.00095 0.00000 -0.02359 -0.02087 2.00836 A2 2.09248 0.00012 0.00000 -0.01045 -0.01189 2.08059 A3 1.71808 0.00004 0.00000 0.03797 0.03769 1.75577 A4 2.09328 0.00102 0.00000 0.04759 0.04590 2.13918 A5 1.68007 -0.00080 0.00000 -0.10983 -0.11266 1.56741 A6 1.66052 0.00029 0.00000 0.03644 0.03922 1.69974 A7 2.04617 -0.00028 0.00000 -0.00348 -0.00190 2.04428 A8 2.09526 0.00004 0.00000 0.00562 0.00524 2.10050 A9 1.70031 -0.00006 0.00000 0.00118 0.00164 1.70195 A10 2.07539 0.00039 0.00000 -0.01535 -0.01732 2.05806 A11 1.64474 -0.00062 0.00000 0.02886 0.02731 1.67205 A12 1.70710 0.00028 0.00000 0.00432 0.00580 1.71290 A13 1.92743 0.00006 0.00000 0.00599 0.00894 1.93636 A14 1.87581 0.00001 0.00000 -0.00957 -0.00820 1.86761 A15 1.97330 0.00000 0.00000 0.00117 -0.00606 1.96723 A16 1.85784 0.00006 0.00000 -0.00080 -0.00185 1.85599 A17 1.91766 0.00023 0.00000 0.00809 0.00961 1.92727 A18 1.90768 -0.00036 0.00000 -0.00558 -0.00292 1.90476 A19 1.99004 -0.00045 0.00000 -0.02389 -0.03199 1.95805 A20 1.91250 0.00010 0.00000 0.00078 0.00252 1.91503 A21 1.88198 0.00005 0.00000 0.02072 0.02387 1.90585 A22 1.91473 0.00035 0.00000 0.00301 0.00467 1.91941 A23 1.90665 -0.00024 0.00000 0.00669 0.00993 1.91658 A24 1.85267 0.00023 0.00000 -0.00585 -0.00714 1.84552 A25 2.10622 0.00030 0.00000 -0.00534 -0.00438 2.10184 A26 2.06698 -0.00049 0.00000 0.00019 -0.00202 2.06496 A27 2.09844 0.00018 0.00000 0.00266 0.00379 2.10223 A28 2.06158 0.00025 0.00000 -0.00672 -0.00774 2.05384 A29 2.11107 -0.00017 0.00000 0.00437 0.00489 2.11596 A30 2.09956 -0.00009 0.00000 0.00401 0.00453 2.10408 A31 1.57631 -0.00010 0.00000 -0.02456 -0.02483 1.55148 A32 1.88890 -0.00059 0.00000 -0.00139 -0.00286 1.88604 A33 1.67462 -0.00028 0.00000 0.00554 0.00687 1.68149 A34 2.20441 -0.00047 0.00000 -0.02671 -0.02784 2.17658 A35 2.10547 -0.00035 0.00000 0.03199 0.03253 2.13800 A36 1.87301 0.00124 0.00000 0.00788 0.00811 1.88112 A37 1.85336 0.00044 0.00000 0.00759 0.00525 1.85861 A38 1.54098 -0.00033 0.00000 0.01389 0.01515 1.55613 A39 1.82683 -0.00065 0.00000 -0.04710 -0.04581 1.78102 A40 2.20767 0.00039 0.00000 -0.00862 -0.00958 2.19809 A41 1.85982 -0.00008 0.00000 0.00866 0.00923 1.86905 A42 2.08143 -0.00003 0.00000 0.01116 0.01134 2.09277 A43 2.35774 -0.00471 0.00000 -0.00695 -0.00630 2.35144 A44 2.02594 0.00341 0.00000 -0.00086 -0.00020 2.02574 A45 1.89935 0.00131 0.00000 0.00799 0.00662 1.90597 A46 2.33553 0.00483 0.00000 0.03649 0.03634 2.37187 A47 2.05078 -0.00594 0.00000 -0.04074 -0.04088 2.00990 A48 1.89680 0.00112 0.00000 0.00479 0.00417 1.90097 A49 1.89490 -0.00357 0.00000 -0.02891 -0.02856 1.86633 D1 3.06282 0.00000 0.00000 0.15496 0.15415 -3.06621 D2 0.90927 -0.00022 0.00000 0.16762 0.16870 1.07797 D3 -1.09994 -0.00057 0.00000 0.16286 0.16265 -0.93730 D4 -0.46731 0.00052 0.00000 0.18881 0.18886 -0.27846 D5 -2.62086 0.00030 0.00000 0.20147 0.20341 -2.41745 D6 1.65311 -0.00004 0.00000 0.19671 0.19735 1.85046 D7 1.27147 0.00059 0.00000 0.17529 0.17185 1.44332 D8 -0.88208 0.00037 0.00000 0.18794 0.18641 -0.69567 D9 -2.89129 0.00003 0.00000 0.18319 0.18035 -2.71094 D10 0.01088 -0.00018 0.00000 -0.03946 -0.03940 -0.02852 D11 -2.96844 -0.00012 0.00000 -0.02238 -0.02251 -2.99095 D12 -2.72808 -0.00050 0.00000 -0.07229 -0.07422 -2.80230 D13 0.57579 -0.00044 0.00000 -0.05520 -0.05733 0.51845 D14 1.80519 0.00006 0.00000 0.02504 0.02606 1.83125 D15 -1.17413 0.00013 0.00000 0.04212 0.04295 -1.13118 D16 -2.99665 -0.00039 0.00000 -0.06679 -0.06503 -3.06168 D17 -0.76872 0.00000 0.00000 -0.06971 -0.06881 -0.83752 D18 1.32293 -0.00020 0.00000 -0.05961 -0.05826 1.26467 D19 -0.94070 -0.00154 0.00000 -0.10820 -0.10518 -1.04588 D20 1.28723 -0.00115 0.00000 -0.11113 -0.10896 1.17827 D21 -2.90431 -0.00135 0.00000 -0.10102 -0.09841 -3.00272 D22 1.16985 -0.00059 0.00000 -0.07176 -0.07172 1.09814 D23 -2.88540 -0.00020 0.00000 -0.07469 -0.07550 -2.96090 D24 -0.79375 -0.00040 0.00000 -0.06458 -0.06495 -0.85870 D25 -0.69900 0.00016 0.00000 0.12082 0.12072 -0.57828 D26 1.32078 0.00026 0.00000 0.11763 0.11856 1.43934 D27 -2.85564 -0.00018 0.00000 0.10484 0.10575 -2.74988 D28 2.82529 -0.00025 0.00000 0.15592 0.15577 2.98106 D29 -1.43813 -0.00015 0.00000 0.15272 0.15361 -1.28451 D30 0.66865 -0.00059 0.00000 0.13994 0.14081 0.80945 D31 1.05664 -0.00029 0.00000 0.13709 0.13699 1.19363 D32 3.07641 -0.00018 0.00000 0.13389 0.13483 -3.07195 D33 -1.10000 -0.00063 0.00000 0.12111 0.12202 -0.97798 D34 2.92325 0.00036 0.00000 0.03664 0.03769 2.96094 D35 -0.06013 0.00039 0.00000 0.02442 0.02485 -0.03528 D36 -0.61200 0.00072 0.00000 -0.00167 -0.00034 -0.61234 D37 2.68781 0.00075 0.00000 -0.01388 -0.01319 2.67462 D38 1.12043 0.00024 0.00000 0.03096 0.03059 1.15101 D39 -1.86295 0.00027 0.00000 0.01875 0.01774 -1.84521 D40 1.07679 -0.00018 0.00000 -0.03355 -0.03340 1.04339 D41 -2.96026 -0.00090 0.00000 -0.07343 -0.07429 -3.03455 D42 -1.03257 0.00020 0.00000 -0.06310 -0.06353 -1.09611 D43 -0.98608 0.00022 0.00000 -0.03559 -0.03709 -1.02317 D44 1.26005 -0.00049 0.00000 -0.07548 -0.07799 1.18207 D45 -3.09544 0.00060 0.00000 -0.06515 -0.06723 3.12051 D46 -3.07987 -0.00009 0.00000 -0.02641 -0.02614 -3.10600 D47 -0.83373 -0.00081 0.00000 -0.06629 -0.06703 -0.90076 D48 1.09396 0.00029 0.00000 -0.05596 -0.05628 1.03768 D49 -0.13231 0.00003 0.00000 -0.21884 -0.21719 -0.34950 D50 2.02003 0.00011 0.00000 -0.23275 -0.23302 1.78701 D51 -2.23902 0.00045 0.00000 -0.23428 -0.23328 -2.47229 D52 -2.29432 -0.00021 0.00000 -0.23360 -0.23177 -2.52609 D53 -0.14198 -0.00013 0.00000 -0.24751 -0.24760 -0.38958 D54 1.88216 0.00021 0.00000 -0.24904 -0.24786 1.63430 D55 1.95625 -0.00020 0.00000 -0.23403 -0.23334 1.72291 D56 -2.17459 -0.00012 0.00000 -0.24794 -0.24917 -2.42376 D57 -0.15046 0.00022 0.00000 -0.24947 -0.24942 -0.39988 D58 -0.02547 0.00013 0.00000 -0.02993 -0.03048 -0.05596 D59 2.95899 0.00010 0.00000 -0.01775 -0.01769 2.94130 D60 -3.00554 0.00018 0.00000 -0.01215 -0.01281 -3.01835 D61 -0.02108 0.00015 0.00000 0.00002 -0.00001 -0.02109 D62 -0.18979 0.00078 0.00000 0.07294 0.07352 -0.11627 D63 -1.93765 0.00069 0.00000 0.05225 0.05358 -1.88406 D64 1.75082 0.00020 0.00000 0.02681 0.02806 1.77888 D65 1.63278 -0.00010 0.00000 0.02450 0.02431 1.65708 D66 -0.11508 -0.00019 0.00000 0.00381 0.00437 -0.11071 D67 -2.70980 -0.00068 0.00000 -0.02162 -0.02115 -2.73095 D68 -1.97928 0.00082 0.00000 0.06405 0.06362 -1.91566 D69 2.55605 0.00073 0.00000 0.04336 0.04368 2.59973 D70 -0.03867 0.00024 0.00000 0.01793 0.01815 -0.02051 D71 1.25370 -0.00001 0.00000 -0.04584 -0.04549 1.20822 D72 -1.90212 0.00017 0.00000 0.00268 0.00398 -1.89814 D73 -0.38529 0.00033 0.00000 -0.02504 -0.02507 -0.41036 D74 2.74208 0.00050 0.00000 0.02348 0.02439 2.76647 D75 -3.08841 -0.00045 0.00000 -0.04342 -0.04401 -3.13241 D76 0.03896 -0.00028 0.00000 0.00510 0.00545 0.04441 D77 -1.17691 0.00034 0.00000 -0.03322 -0.03460 -1.21151 D78 1.98546 0.00006 0.00000 -0.04470 -0.04602 1.93944 D79 -3.13591 0.00016 0.00000 -0.02504 -0.02461 3.12267 D80 0.02646 -0.00012 0.00000 -0.03652 -0.03602 -0.00957 D81 0.50544 -0.00045 0.00000 -0.04096 -0.04053 0.46491 D82 -2.61538 -0.00073 0.00000 -0.05244 -0.05194 -2.66733 D83 -3.12728 -0.00021 0.00000 0.03071 0.03008 -3.09720 D84 -0.00201 -0.00009 0.00000 0.03963 0.03900 0.03699 D85 3.10792 0.00048 0.00000 0.01174 0.01140 3.11932 D86 -0.02210 0.00025 0.00000 -0.02838 -0.02726 -0.04936 Item Value Threshold Converged? Maximum Force 0.015014 0.000450 NO RMS Force 0.002144 0.000300 NO Maximum Displacement 0.464266 0.001800 NO RMS Displacement 0.088501 0.001200 NO Predicted change in Energy=-3.733997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757136 -1.292694 0.137258 2 6 0 -1.549242 1.396990 -0.043242 3 1 0 -1.292644 2.453245 -0.224060 4 1 0 -1.748370 -2.395915 0.136873 5 6 0 -1.291489 0.859052 1.323164 6 1 0 -0.387710 1.341557 1.780220 7 1 0 -2.168764 1.156483 1.965474 8 6 0 -1.150900 -0.656668 1.341320 9 1 0 -0.065139 -0.940965 1.414720 10 1 0 -1.638524 -1.073625 2.264826 11 8 0 -0.035935 2.106407 -2.884550 12 8 0 -0.597400 -2.305406 -2.910785 13 6 0 -2.642000 -0.621145 -0.698125 14 1 0 -3.307197 -1.182196 -1.371865 15 6 0 -2.514970 0.764718 -0.821104 16 1 0 -3.062565 1.309273 -1.604923 17 6 0 0.216469 0.513030 -0.964650 18 1 0 0.836890 1.056867 -0.247526 19 6 0 0.047808 -0.880202 -0.980339 20 1 0 0.581335 -1.597906 -0.352564 21 6 0 -0.345258 -1.251829 -2.345155 22 6 0 -0.044358 1.015905 -2.334074 23 8 0 -0.425407 -0.066144 -3.153457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.703738 0.000000 3 H 3.791881 1.101913 0.000000 4 H 1.103256 3.802397 4.883883 0.000000 5 C 2.500642 1.490932 2.221566 3.494401 0.000000 6 H 3.393218 2.162693 2.464121 4.303566 1.121841 7 H 3.083874 2.115796 2.691326 4.017467 1.127226 8 C 1.490576 2.508625 3.484546 2.198327 1.522335 9 H 2.149064 3.129576 3.963967 2.565743 2.179995 10 H 2.142103 3.382172 4.330473 2.507728 2.177705 11 O 4.862894 3.296422 2.962739 5.686153 4.564774 12 O 3.414842 4.778760 5.508777 3.259010 5.331218 13 C 1.389902 2.386600 3.390777 2.155367 2.846133 14 H 2.166184 3.392322 4.311880 2.485829 3.936109 15 C 2.392847 1.391930 2.168332 3.390427 2.470565 16 H 3.392576 2.176393 2.519538 4.299928 3.451536 17 C 2.893087 2.179017 2.567165 3.679117 2.761841 18 H 3.521004 2.418893 2.546633 4.330478 2.652584 19 C 2.162636 2.935017 3.671600 2.602269 3.181957 20 H 2.408635 3.688419 4.465438 2.510755 3.514567 21 C 2.856124 3.710070 4.373118 3.072152 4.336789 22 C 3.790873 2.767275 2.841888 4.544200 3.867212 23 O 3.755893 3.616241 3.959897 4.243151 4.652550 6 7 8 9 10 6 H 0.000000 7 H 1.800201 0.000000 8 C 2.183574 2.170975 0.000000 9 H 2.333999 3.021234 1.124762 0.000000 10 H 2.762695 2.311741 1.124497 1.793270 0.000000 11 O 4.740129 5.382754 5.170658 5.269824 6.260748 12 O 5.945574 6.183184 4.594029 4.566727 5.421086 13 C 3.882810 3.237077 2.526653 3.347628 3.160819 14 H 4.982808 4.231227 3.505306 4.281844 4.002721 15 C 3.409526 2.835200 2.925253 3.729603 3.697381 16 H 4.314520 3.683742 4.024889 4.813146 4.762462 17 C 2.930154 3.832623 2.924960 2.802642 4.048208 18 H 2.385886 3.733799 3.067890 2.751010 4.120508 19 C 3.570235 4.211780 2.622398 2.398490 3.662270 20 H 3.758758 4.530232 2.599194 1.993186 3.471796 21 C 4.873004 5.263711 3.820127 3.783089 4.791264 22 C 4.141420 4.797809 4.186939 4.228857 5.296922 23 O 5.130712 5.544146 4.591087 4.665120 5.643089 11 12 13 14 15 11 O 0.000000 12 O 4.447474 0.000000 13 C 4.360226 3.451521 0.000000 14 H 4.878963 3.312534 1.100541 0.000000 15 C 3.493358 4.179654 1.397096 2.172886 0.000000 16 H 3.381325 4.565986 2.173861 2.514275 1.100351 17 C 2.507703 3.520427 3.086784 3.931391 2.746764 18 H 2.969385 4.522722 3.888630 4.842623 3.413109 19 C 3.543003 2.484778 2.716951 3.391247 3.049418 20 H 4.529228 2.904216 3.385759 4.041345 3.922834 21 C 3.415315 1.222104 2.895772 3.118529 3.331192 22 C 1.221592 3.416074 3.479082 4.050138 2.907937 23 O 2.223505 2.258931 3.354097 3.567121 3.239826 16 17 18 19 20 16 H 0.000000 17 C 3.434533 0.000000 18 H 4.136663 1.093137 0.000000 19 C 3.854651 1.403491 2.216281 0.000000 20 H 4.826810 2.227964 2.669113 1.092635 0.000000 21 C 3.806697 2.309990 3.335805 1.468104 2.224581 22 C 3.118862 1.481971 2.265382 2.331592 3.339144 23 O 3.353257 2.353364 3.361395 2.368347 3.347361 21 22 23 21 C 0.000000 22 C 2.287637 0.000000 23 O 1.437228 1.409757 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 1.344981 1.366701 -0.233309 2 6 0 1.248105 -1.331373 -0.378935 3 1 0 1.047353 -2.412690 -0.310636 4 1 0 1.282865 2.461441 -0.111401 5 6 0 2.414721 -0.806787 0.387027 6 1 0 2.562234 -1.383473 1.337921 7 1 0 3.331940 -0.991730 -0.241577 8 6 0 2.303213 0.682743 0.680915 9 1 0 1.987780 0.841089 1.748866 10 1 0 3.313892 1.166570 0.586409 11 8 0 -1.896393 -2.251912 -0.016805 12 8 0 -1.965137 2.194351 -0.094534 13 6 0 0.897305 0.789431 -1.415752 14 1 0 0.461035 1.413473 -2.210378 15 6 0 0.812474 -0.603488 -1.482510 16 1 0 0.291762 -1.092730 -2.319333 17 6 0 -0.264511 -0.670316 1.043426 18 1 0 0.226801 -1.271468 1.812957 19 6 0 -0.296111 0.732690 1.024404 20 1 0 0.073651 1.393247 1.812307 21 6 0 -1.463677 1.127126 0.226569 22 6 0 -1.434782 -1.159768 0.277175 23 8 0 -2.132173 -0.053124 -0.248562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2483637 0.8689937 0.6606581 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 469.4024509642 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.020112 0.001901 0.002725 Ang= 2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.473424320538E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-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 -0.001246960 -0.006196970 0.002364682 2 6 -0.002820914 0.002758536 0.001820739 3 1 0.000198208 -0.000200326 0.000162793 4 1 0.001351268 -0.000255577 -0.001399703 5 6 0.002351313 0.000286861 0.002222106 6 1 0.000470568 -0.001079659 -0.001185787 7 1 0.000318107 -0.000120926 0.000111179 8 6 -0.002753422 0.003375798 0.002928059 9 1 -0.000988038 0.000544483 0.003796897 10 1 -0.001718112 0.001041870 -0.000625365 11 8 0.002349204 0.001512719 0.002554996 12 8 0.000693071 0.006390412 0.000323781 13 6 0.001232395 -0.002254122 0.000822203 14 1 -0.000560649 0.000085334 0.000149947 15 6 0.000423553 0.003029773 -0.000775660 16 1 0.000756309 -0.000131831 -0.000611449 17 6 0.003510564 0.004804646 0.006162925 18 1 -0.000299394 0.001847991 -0.001275190 19 6 0.006690648 0.001781502 0.002357066 20 1 0.000004070 -0.001792704 0.000638634 21 6 -0.007192042 0.003110948 -0.026613905 22 6 -0.006796270 -0.001380515 -0.007474742 23 8 0.004026523 -0.017158243 0.013545796 ------------------------------------------------------------------- Cartesian Forces: Max 0.026613905 RMS 0.004974197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017387929 RMS 0.002528162 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 --- -0.05568 0.00015 0.00441 0.00832 0.01128 Eigenvalues --- 0.01352 0.01416 0.01912 0.02115 0.02603 Eigenvalues --- 0.02873 0.03016 0.03091 0.03336 0.03672 Eigenvalues --- 0.04041 0.04206 0.04621 0.04832 0.04953 Eigenvalues --- 0.05976 0.06290 0.06872 0.07116 0.07396 Eigenvalues --- 0.07496 0.07677 0.08435 0.10175 0.10874 Eigenvalues --- 0.11138 0.11368 0.11969 0.13236 0.13780 Eigenvalues --- 0.15729 0.16115 0.17645 0.25152 0.27534 Eigenvalues --- 0.29018 0.32129 0.32136 0.32511 0.33095 Eigenvalues --- 0.33255 0.33564 0.36012 0.36383 0.37160 Eigenvalues --- 0.38972 0.40456 0.40885 0.41118 0.43466 Eigenvalues --- 0.47752 0.49714 0.51465 0.67430 0.74783 Eigenvalues --- 0.95585 1.17399 1.29534 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D13 D4 1 -0.50061 -0.49767 -0.17519 0.15396 -0.14972 D12 D82 D36 D37 D67 1 0.14594 0.14572 -0.14370 -0.14018 0.14003 RFO step: Lambda0=4.613326019D-04 Lambda=-5.93162567D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03984708 RMS(Int)= 0.00110764 Iteration 2 RMS(Cart)= 0.00142099 RMS(Int)= 0.00036220 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00036220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08485 0.00027 0.00000 -0.00187 -0.00187 2.08298 R2 2.81678 0.00563 0.00000 0.00919 0.00894 2.82572 R3 2.62653 -0.00031 0.00000 0.00908 0.00879 2.63533 R4 4.08679 0.00573 0.00000 -0.01376 -0.01403 4.07276 R5 2.08231 -0.00017 0.00000 -0.00108 -0.00108 2.08124 R6 2.81745 0.00250 0.00000 -0.00017 0.00027 2.81773 R7 2.63037 -0.00096 0.00000 0.00662 0.00673 2.63709 R8 4.11774 0.00218 0.00000 -0.03478 -0.03454 4.08321 R9 2.11997 -0.00057 0.00000 -0.00210 -0.00210 2.11788 R10 2.13015 -0.00022 0.00000 -0.00015 -0.00015 2.12999 R11 2.87680 0.00062 0.00000 -0.00233 -0.00211 2.87468 R12 2.12549 -0.00084 0.00000 -0.00210 -0.00210 2.12339 R13 2.12499 -0.00015 0.00000 -0.00087 -0.00087 2.12412 R14 2.30848 0.00022 0.00000 -0.00063 -0.00063 2.30784 R15 2.30944 -0.00580 0.00000 -0.00406 -0.00406 2.30538 R16 2.07972 0.00020 0.00000 0.00061 0.00061 2.08033 R17 2.64013 0.00228 0.00000 -0.00172 -0.00190 2.63823 R18 2.07936 -0.00001 0.00000 0.00050 0.00050 2.07987 R19 2.06573 -0.00009 0.00000 -0.00156 -0.00156 2.06417 R20 2.65221 0.00397 0.00000 0.01130 0.01109 2.66331 R21 2.80052 0.00196 0.00000 0.01531 0.01540 2.81592 R22 2.06478 0.00155 0.00000 0.00150 0.00150 2.06628 R23 2.77432 0.01553 0.00000 0.04895 0.04875 2.82306 R24 2.71597 -0.01739 0.00000 -0.05269 -0.05263 2.66334 R25 2.66406 0.00171 0.00000 -0.00233 -0.00208 2.66197 A1 2.00836 0.00201 0.00000 0.01551 0.01575 2.02411 A2 2.08059 0.00042 0.00000 0.00487 0.00443 2.08502 A3 1.75577 -0.00049 0.00000 -0.01228 -0.01280 1.74297 A4 2.13918 -0.00266 0.00000 -0.03193 -0.03228 2.10690 A5 1.56741 0.00444 0.00000 0.06991 0.06925 1.63666 A6 1.69974 -0.00322 0.00000 -0.02462 -0.02353 1.67620 A7 2.04428 0.00048 0.00000 -0.00336 -0.00296 2.04132 A8 2.10050 0.00004 0.00000 0.00551 0.00543 2.10594 A9 1.70195 -0.00037 0.00000 -0.00555 -0.00558 1.69637 A10 2.05806 -0.00055 0.00000 -0.00410 -0.00450 2.05357 A11 1.67205 0.00314 0.00000 0.02421 0.02398 1.69603 A12 1.71290 -0.00257 0.00000 -0.01342 -0.01294 1.69996 A13 1.93636 0.00091 0.00000 -0.00010 0.00045 1.93682 A14 1.86761 -0.00108 0.00000 -0.00770 -0.00755 1.86006 A15 1.96723 0.00048 0.00000 0.00650 0.00535 1.97258 A16 1.85599 0.00046 0.00000 0.00828 0.00811 1.86410 A17 1.92727 -0.00094 0.00000 -0.00222 -0.00196 1.92532 A18 1.90476 0.00017 0.00000 -0.00491 -0.00450 1.90026 A19 1.95805 0.00054 0.00000 0.01642 0.01463 1.97268 A20 1.91503 0.00139 0.00000 0.00296 0.00339 1.91841 A21 1.90585 -0.00011 0.00000 -0.00800 -0.00727 1.89858 A22 1.91941 -0.00192 0.00000 -0.01437 -0.01388 1.90552 A23 1.91658 0.00030 0.00000 -0.00188 -0.00131 1.91527 A24 1.84552 -0.00023 0.00000 0.00411 0.00380 1.84932 A25 2.10184 -0.00052 0.00000 -0.00270 -0.00243 2.09941 A26 2.06496 0.00142 0.00000 0.00730 0.00664 2.07160 A27 2.10223 -0.00086 0.00000 -0.00352 -0.00316 2.09906 A28 2.05384 0.00034 0.00000 -0.00049 -0.00079 2.05305 A29 2.11596 -0.00025 0.00000 -0.00258 -0.00245 2.11351 A30 2.10408 -0.00012 0.00000 0.00105 0.00113 2.10522 A31 1.55148 -0.00127 0.00000 0.00147 0.00130 1.55278 A32 1.88604 0.00143 0.00000 0.01160 0.01154 1.89758 A33 1.68149 0.00109 0.00000 0.01581 0.01618 1.69767 A34 2.17658 0.00176 0.00000 0.01877 0.01826 2.19484 A35 2.13800 0.00116 0.00000 -0.01859 -0.01848 2.11953 A36 1.88112 -0.00328 0.00000 -0.01342 -0.01353 1.86760 A37 1.85861 -0.00166 0.00000 -0.00616 -0.00659 1.85203 A38 1.55613 -0.00031 0.00000 -0.00676 -0.00648 1.54965 A39 1.78102 0.00222 0.00000 0.01813 0.01841 1.79943 A40 2.19809 0.00013 0.00000 0.00432 0.00406 2.20215 A41 1.86905 -0.00080 0.00000 -0.00137 -0.00120 1.86785 A42 2.09277 0.00069 0.00000 -0.00479 -0.00475 2.08802 A43 2.35144 0.00443 0.00000 0.00444 0.00465 2.35609 A44 2.02574 -0.00199 0.00000 0.00273 0.00294 2.02868 A45 1.90597 -0.00244 0.00000 -0.00722 -0.00765 1.89832 A46 2.37187 -0.00386 0.00000 -0.02208 -0.02216 2.34971 A47 2.00990 0.00418 0.00000 0.02179 0.02170 2.03161 A48 1.90097 -0.00027 0.00000 0.00095 0.00088 1.90184 A49 1.86633 0.00682 0.00000 0.02222 0.02221 1.88854 D1 -3.06621 -0.00105 0.00000 -0.06082 -0.06070 -3.12692 D2 1.07797 0.00005 0.00000 -0.05580 -0.05542 1.02255 D3 -0.93730 -0.00039 0.00000 -0.05787 -0.05775 -0.99505 D4 -0.27846 -0.00159 0.00000 -0.09482 -0.09442 -0.37288 D5 -2.41745 -0.00050 0.00000 -0.08981 -0.08914 -2.50660 D6 1.85046 -0.00093 0.00000 -0.09187 -0.09148 1.75899 D7 1.44332 -0.00281 0.00000 -0.08199 -0.08286 1.36047 D8 -0.69567 -0.00171 0.00000 -0.07698 -0.07758 -0.77325 D9 -2.71094 -0.00215 0.00000 -0.07904 -0.07991 -2.79085 D10 -0.02852 0.00080 0.00000 0.01668 0.01675 -0.01177 D11 -2.99095 0.00066 0.00000 0.01025 0.01037 -2.98058 D12 -2.80230 0.00110 0.00000 0.05041 0.04981 -2.75249 D13 0.51845 0.00096 0.00000 0.04397 0.04343 0.56189 D14 1.83125 -0.00165 0.00000 -0.01171 -0.01165 1.81960 D15 -1.13118 -0.00179 0.00000 -0.01815 -0.01803 -1.14921 D16 -3.06168 0.00021 0.00000 0.00368 0.00405 -3.05763 D17 -0.83752 -0.00011 0.00000 0.00455 0.00473 -0.83279 D18 1.26467 0.00077 0.00000 -0.00002 0.00025 1.26492 D19 -1.04588 0.00313 0.00000 0.03285 0.03361 -1.01227 D20 1.17827 0.00281 0.00000 0.03372 0.03430 1.21257 D21 -3.00272 0.00369 0.00000 0.02915 0.02982 -2.97290 D22 1.09814 0.00086 0.00000 0.00923 0.00928 1.10741 D23 -2.96090 0.00054 0.00000 0.01010 0.00996 -2.95093 D24 -0.85870 0.00142 0.00000 0.00553 0.00548 -0.85322 D25 -0.57828 -0.00063 0.00000 -0.03616 -0.03620 -0.61447 D26 1.43934 -0.00022 0.00000 -0.03075 -0.03062 1.40872 D27 -2.74988 -0.00044 0.00000 -0.03803 -0.03799 -2.78788 D28 2.98106 -0.00055 0.00000 -0.03274 -0.03261 2.94845 D29 -1.28451 -0.00015 0.00000 -0.02733 -0.02703 -1.31154 D30 0.80945 -0.00036 0.00000 -0.03462 -0.03441 0.77504 D31 1.19363 0.00076 0.00000 -0.03004 -0.03017 1.16346 D32 -3.07195 0.00116 0.00000 -0.02463 -0.02459 -3.09654 D33 -0.97798 0.00095 0.00000 -0.03192 -0.03197 -1.00995 D34 2.96094 -0.00071 0.00000 -0.01745 -0.01724 2.94370 D35 -0.03528 -0.00042 0.00000 -0.00187 -0.00187 -0.03716 D36 -0.61234 -0.00069 0.00000 -0.02328 -0.02316 -0.63550 D37 2.67462 -0.00040 0.00000 -0.00770 -0.00779 2.66683 D38 1.15101 0.00135 0.00000 -0.00386 -0.00385 1.14717 D39 -1.84521 0.00164 0.00000 0.01172 0.01152 -1.83369 D40 1.04339 -0.00071 0.00000 -0.02198 -0.02192 1.02147 D41 -3.03455 0.00099 0.00000 0.00126 0.00092 -3.03363 D42 -1.09611 -0.00177 0.00000 -0.00420 -0.00431 -1.10041 D43 -1.02317 -0.00177 0.00000 -0.02246 -0.02276 -1.04593 D44 1.18207 -0.00007 0.00000 0.00078 0.00008 1.18215 D45 3.12051 -0.00284 0.00000 -0.00468 -0.00515 3.11537 D46 -3.10600 -0.00139 0.00000 -0.02096 -0.02073 -3.12673 D47 -0.90076 0.00031 0.00000 0.00228 0.00211 -0.89866 D48 1.03768 -0.00246 0.00000 -0.00317 -0.00312 1.03456 D49 -0.34950 0.00155 0.00000 0.08536 0.08582 -0.26368 D50 1.78701 0.00233 0.00000 0.09021 0.09022 1.87723 D51 -2.47229 0.00112 0.00000 0.08579 0.08611 -2.38618 D52 -2.52609 0.00073 0.00000 0.08237 0.08275 -2.44335 D53 -0.38958 0.00151 0.00000 0.08722 0.08714 -0.30243 D54 1.63430 0.00030 0.00000 0.08280 0.08304 1.71734 D55 1.72291 0.00062 0.00000 0.07651 0.07670 1.79961 D56 -2.42376 0.00140 0.00000 0.08136 0.08110 -2.34266 D57 -0.39988 0.00019 0.00000 0.07694 0.07700 -0.32288 D58 -0.05596 -0.00007 0.00000 0.01473 0.01436 -0.04160 D59 2.94130 -0.00036 0.00000 -0.00106 -0.00124 2.94006 D60 -3.01835 -0.00024 0.00000 0.00821 0.00791 -3.01045 D61 -0.02109 -0.00054 0.00000 -0.00758 -0.00770 -0.02878 D62 -0.11627 -0.00111 0.00000 -0.00859 -0.00843 -0.12471 D63 -1.88406 0.00056 0.00000 0.00328 0.00354 -1.88052 D64 1.77888 0.00035 0.00000 0.00865 0.00898 1.78786 D65 1.65708 -0.00084 0.00000 0.01124 0.01145 1.66853 D66 -0.11071 0.00083 0.00000 0.02310 0.02342 -0.08729 D67 -2.73095 0.00062 0.00000 0.02847 0.02886 -2.70209 D68 -1.91566 -0.00157 0.00000 -0.02561 -0.02569 -1.94135 D69 2.59973 0.00010 0.00000 -0.01374 -0.01371 2.58602 D70 -0.02051 -0.00011 0.00000 -0.00837 -0.00827 -0.02878 D71 1.20822 0.00001 0.00000 0.00128 0.00122 1.20944 D72 -1.89814 -0.00166 0.00000 -0.02534 -0.02505 -1.92319 D73 -0.41036 0.00066 0.00000 -0.00801 -0.00773 -0.41809 D74 2.76647 -0.00101 0.00000 -0.03463 -0.03400 2.73247 D75 -3.13241 0.00116 0.00000 0.01664 0.01646 -3.11595 D76 0.04441 -0.00051 0.00000 -0.00998 -0.00981 0.03461 D77 -1.21151 -0.00091 0.00000 0.01686 0.01659 -1.19492 D78 1.93944 -0.00060 0.00000 0.02384 0.02359 1.96303 D79 3.12267 0.00028 0.00000 0.01661 0.01661 3.13928 D80 -0.00957 0.00059 0.00000 0.02358 0.02361 0.01404 D81 0.46491 0.00025 0.00000 0.01843 0.01857 0.48349 D82 -2.66733 0.00055 0.00000 0.02540 0.02558 -2.64175 D83 -3.09720 -0.00055 0.00000 -0.02359 -0.02375 -3.12095 D84 0.03699 -0.00076 0.00000 -0.02909 -0.02924 0.00775 D85 3.11932 -0.00060 0.00000 0.00360 0.00365 3.12297 D86 -0.04936 0.00052 0.00000 0.02317 0.02362 -0.02575 Item Value Threshold Converged? Maximum Force 0.017388 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.256104 0.001800 NO RMS Displacement 0.039481 0.001200 NO Predicted change in Energy=-3.199074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.720438 -1.307835 0.148099 2 6 0 -1.532525 1.393017 -0.032199 3 1 0 -1.274547 2.447913 -0.215492 4 1 0 -1.691876 -2.409655 0.135152 5 6 0 -1.282096 0.864341 1.339332 6 1 0 -0.360557 1.322018 1.783561 7 1 0 -2.150650 1.197393 1.975842 8 6 0 -1.192277 -0.653548 1.384581 9 1 0 -0.122643 -0.955257 1.550245 10 1 0 -1.763669 -1.041336 2.271477 11 8 0 -0.050457 2.114235 -2.893605 12 8 0 -0.616172 -2.291236 -2.970898 13 6 0 -2.609031 -0.634821 -0.689897 14 1 0 -3.268875 -1.198721 -1.367040 15 6 0 -2.500276 0.752106 -0.806846 16 1 0 -3.049966 1.293310 -1.591892 17 6 0 0.203485 0.521509 -0.978529 18 1 0 0.837000 1.080132 -0.285897 19 6 0 0.048527 -0.879039 -1.005949 20 1 0 0.595169 -1.600962 -0.393091 21 6 0 -0.356598 -1.247020 -2.395987 22 6 0 -0.065172 1.016787 -2.358013 23 8 0 -0.418862 -0.074497 -3.175515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713378 0.000000 3 H 3.799561 1.101342 0.000000 4 H 1.102265 3.809686 4.888055 0.000000 5 C 2.515857 1.491077 2.219287 3.512409 0.000000 6 H 3.382328 2.162298 2.469663 4.291275 1.120732 7 H 3.130798 2.110112 2.670824 4.075463 1.127144 8 C 1.495304 2.512262 3.490854 2.212371 1.521217 9 H 2.154826 3.163271 4.003283 2.565200 2.167892 10 H 2.140474 3.359527 4.312669 2.537979 2.175411 11 O 4.873537 3.302170 2.963448 5.686229 4.582240 12 O 3.451756 4.800977 5.521345 3.289180 5.383234 13 C 1.394555 2.388213 3.392515 2.161461 2.850617 14 H 2.169149 3.393201 4.312927 2.491960 3.940554 15 C 2.400713 1.395489 2.174367 3.396704 2.470353 16 H 3.400172 2.178351 2.525807 4.305698 3.449849 17 C 2.883968 2.160739 2.545159 3.663932 2.774340 18 H 3.525796 2.403520 2.516826 4.330255 2.679273 19 C 2.155210 2.934306 3.666600 2.583389 3.210962 20 H 2.396007 3.690696 4.463269 2.482660 3.550090 21 C 2.887236 3.733644 4.387450 3.088908 4.389420 22 C 3.797943 2.775623 2.846244 4.539002 3.895447 23 O 3.776457 3.643388 3.982020 4.246650 4.691528 6 7 8 9 10 6 H 0.000000 7 H 1.804699 0.000000 8 C 2.180322 2.166575 0.000000 9 H 2.301526 2.987950 1.123650 0.000000 10 H 2.791456 2.291083 1.124035 1.794590 0.000000 11 O 4.753910 5.381721 5.221805 5.401370 6.290533 12 O 5.977109 6.244629 4.688722 4.740162 5.510127 13 C 3.873352 3.266999 2.512171 3.361999 3.106386 14 H 4.973804 4.262234 3.490113 4.297510 3.940713 15 C 3.407845 2.839695 2.913602 3.758205 3.638007 16 H 4.315951 3.680584 4.012562 4.847505 4.693693 17 C 2.930546 3.837587 2.985497 2.946505 4.107885 18 H 2.403187 3.749035 3.148668 2.904332 4.219511 19 C 3.576782 4.247237 2.702790 2.563052 3.748589 20 H 3.767631 4.580628 2.693079 2.169964 3.602392 21 C 4.905976 5.320401 3.917048 3.963913 4.879281 22 C 4.163299 4.812913 4.250575 4.377983 5.343495 23 O 5.152290 5.581511 4.661324 4.816252 5.693242 11 12 13 14 15 11 O 0.000000 12 O 4.442318 0.000000 13 C 4.354301 3.452269 0.000000 14 H 4.864595 3.286758 1.100863 0.000000 15 C 3.494506 4.182690 1.396091 2.170319 0.000000 16 H 3.371265 4.546865 2.173870 2.511712 1.100618 17 C 2.503754 3.543008 3.054612 3.894536 2.719002 18 H 2.942294 4.548304 3.870325 4.818740 3.393583 19 C 3.540160 2.509412 2.687405 3.352274 3.032602 20 H 4.524610 2.930685 3.359825 4.005148 3.910231 21 C 3.411653 1.219955 2.891191 3.089081 3.334251 22 C 1.221257 3.409142 3.461450 4.019230 2.899294 23 O 2.237352 2.234889 3.359925 3.557672 3.259777 16 17 18 19 20 16 H 0.000000 17 C 3.399535 0.000000 18 H 4.106042 1.092310 0.000000 19 C 3.829242 1.409361 2.231259 0.000000 20 H 4.806345 2.236300 2.694112 1.093428 0.000000 21 C 3.788678 2.334647 3.360475 1.493902 2.245602 22 C 3.093930 1.490118 2.260883 2.331343 3.339098 23 O 3.361765 2.359934 3.355630 2.360668 3.331701 21 22 23 21 C 0.000000 22 C 2.282803 0.000000 23 O 1.409379 1.408654 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 1.337790 1.387277 -0.195933 2 6 0 1.263779 -1.319002 -0.377586 3 1 0 1.067687 -2.400848 -0.313466 4 1 0 1.251800 2.476747 -0.052233 5 6 0 2.442834 -0.800048 0.373298 6 1 0 2.584552 -1.359558 1.333978 7 1 0 3.348290 -1.011720 -0.263724 8 6 0 2.367190 0.695770 0.639585 9 1 0 2.153236 0.866340 1.729410 10 1 0 3.368567 1.167303 0.443742 11 8 0 -1.878854 -2.269989 -0.025721 12 8 0 -2.022698 2.169441 -0.096142 13 6 0 0.880216 0.813597 -1.381808 14 1 0 0.426579 1.441955 -2.163650 15 6 0 0.815212 -0.578077 -1.471755 16 1 0 0.288167 -1.061771 -2.308189 17 6 0 -0.250919 -0.685699 1.027196 18 1 0 0.225681 -1.305292 1.790149 19 6 0 -0.307534 0.722525 1.027155 20 1 0 0.047695 1.382732 1.823097 21 6 0 -1.505448 1.111962 0.223985 22 6 0 -1.433414 -1.169416 0.260269 23 8 0 -2.151009 -0.058106 -0.223833 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594157 0.8571785 0.6506472 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 468.6343788283 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003193 -0.002542 -0.004578 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) = -0.501724494456E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001422830 0.001393458 0.001835698 2 6 0.000390479 -0.000285873 0.000160801 3 1 -0.000487199 0.000302028 -0.000057323 4 1 0.001310265 0.000057777 -0.000401523 5 6 -0.000107520 0.000379795 0.000491019 6 1 0.000606770 -0.000475105 -0.000815062 7 1 0.000705604 0.000408521 0.000836481 8 6 0.001127324 -0.000807888 -0.001931922 9 1 -0.000168652 -0.001161942 0.000333480 10 1 -0.001533839 0.000576183 -0.000622606 11 8 0.000340388 -0.001456830 0.000115141 12 8 -0.000149320 -0.000120266 0.000201261 13 6 -0.001044865 0.000006151 -0.000643294 14 1 -0.000192368 0.000048730 -0.000025968 15 6 0.000226804 -0.000772146 -0.001103067 16 1 0.000401647 -0.000262457 0.000014189 17 6 -0.001695349 0.001615356 -0.000968898 18 1 0.000484546 0.000293911 -0.000539878 19 6 -0.002174278 -0.002886114 -0.000998835 20 1 -0.000289625 -0.000003989 0.000362373 21 6 0.001542609 0.003084241 0.002471089 22 6 -0.001075178 0.000180638 0.002118145 23 8 0.000358929 -0.000114180 -0.000831299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003084241 RMS 0.001041373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002872718 RMS 0.000523083 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 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 --- -0.05791 -0.00318 0.00442 0.00836 0.01131 Eigenvalues --- 0.01368 0.01423 0.01946 0.02116 0.02611 Eigenvalues --- 0.02877 0.03029 0.03101 0.03332 0.03699 Eigenvalues --- 0.04070 0.04227 0.04628 0.04842 0.05002 Eigenvalues --- 0.06054 0.06339 0.06905 0.07119 0.07404 Eigenvalues --- 0.07508 0.07709 0.08533 0.10381 0.10904 Eigenvalues --- 0.11171 0.11347 0.11988 0.13351 0.13833 Eigenvalues --- 0.15801 0.16201 0.17724 0.25293 0.27805 Eigenvalues --- 0.29105 0.32134 0.32137 0.32528 0.33133 Eigenvalues --- 0.33281 0.33644 0.36135 0.36457 0.37237 Eigenvalues --- 0.39007 0.40466 0.40885 0.41125 0.43518 Eigenvalues --- 0.47832 0.49763 0.51547 0.67557 0.74815 Eigenvalues --- 0.95716 1.17409 1.29580 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D4 D13 1 -0.50047 -0.49538 -0.17245 -0.15980 0.15347 D6 D12 D82 D5 D67 1 -0.15225 0.14637 0.14515 -0.14251 0.14224 RFO step: Lambda0=6.899707854D-05 Lambda=-4.48185899D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05973357 RMS(Int)= 0.00275706 Iteration 2 RMS(Cart)= 0.00331960 RMS(Int)= 0.00061343 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00061342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061342 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08298 -0.00002 0.00000 0.00120 0.00120 2.08418 R2 2.82572 -0.00206 0.00000 -0.02211 -0.02140 2.80431 R3 2.63533 0.00085 0.00000 -0.00965 -0.00941 2.62592 R4 4.07276 -0.00192 0.00000 0.02340 0.02382 4.09658 R5 2.08124 0.00018 0.00000 0.00265 0.00265 2.08388 R6 2.81773 0.00041 0.00000 0.00143 0.00079 2.81851 R7 2.63709 0.00068 0.00000 -0.01081 -0.01110 2.62599 R8 4.08321 -0.00161 0.00000 0.06188 0.06143 4.14464 R9 2.11788 -0.00002 0.00000 0.00222 0.00222 2.12009 R10 2.12999 0.00005 0.00000 -0.00187 -0.00187 2.12812 R11 2.87468 0.00052 0.00000 0.00537 0.00554 2.88022 R12 2.12339 0.00020 0.00000 -0.00028 -0.00028 2.12312 R13 2.12412 0.00009 0.00000 0.00544 0.00544 2.12956 R14 2.30784 -0.00136 0.00000 -0.00150 -0.00150 2.30634 R15 2.30538 0.00004 0.00000 0.00403 0.00403 2.30941 R16 2.08033 0.00011 0.00000 -0.00072 -0.00072 2.07961 R17 2.63823 -0.00033 0.00000 0.01168 0.01163 2.64986 R18 2.07987 -0.00034 0.00000 -0.00085 -0.00085 2.07902 R19 2.06417 0.00009 0.00000 0.00050 0.00050 2.06466 R20 2.66331 0.00054 0.00000 -0.00824 -0.00864 2.65466 R21 2.81592 -0.00185 0.00000 -0.01478 -0.01489 2.80103 R22 2.06628 0.00006 0.00000 -0.00035 -0.00035 2.06593 R23 2.82306 -0.00287 0.00000 -0.02718 -0.02726 2.79580 R24 2.66334 -0.00052 0.00000 0.00540 0.00566 2.66900 R25 2.66197 -0.00057 0.00000 0.00650 0.00675 2.66872 A1 2.02411 -0.00023 0.00000 -0.01179 -0.01199 2.01212 A2 2.08502 -0.00012 0.00000 0.01519 0.01502 2.10004 A3 1.74297 -0.00018 0.00000 -0.03523 -0.03532 1.70764 A4 2.10690 0.00052 0.00000 0.01335 0.01261 2.11951 A5 1.63666 -0.00049 0.00000 -0.01192 -0.01248 1.62418 A6 1.67620 0.00023 0.00000 0.00318 0.00376 1.67996 A7 2.04132 0.00013 0.00000 -0.00176 -0.00095 2.04037 A8 2.10594 -0.00023 0.00000 -0.01651 -0.01673 2.08920 A9 1.69637 0.00007 0.00000 0.01806 0.01815 1.71452 A10 2.05357 0.00028 0.00000 0.03992 0.03787 2.09144 A11 1.69603 -0.00058 0.00000 -0.05744 -0.05782 1.63821 A12 1.69996 0.00007 0.00000 -0.01239 -0.01097 1.68899 A13 1.93682 0.00008 0.00000 -0.00853 -0.00707 1.92975 A14 1.86006 0.00044 0.00000 0.01554 0.01640 1.87646 A15 1.97258 -0.00061 0.00000 0.00592 0.00194 1.97452 A16 1.86410 -0.00011 0.00000 -0.00619 -0.00673 1.85737 A17 1.92532 0.00026 0.00000 -0.00904 -0.00821 1.91711 A18 1.90026 -0.00003 0.00000 0.00273 0.00407 1.90433 A19 1.97268 0.00058 0.00000 0.01803 0.01561 1.98829 A20 1.91841 -0.00075 0.00000 -0.01188 -0.01180 1.90662 A21 1.89858 -0.00031 0.00000 -0.02228 -0.02146 1.87713 A22 1.90552 0.00060 0.00000 0.02485 0.02550 1.93102 A23 1.91527 -0.00049 0.00000 -0.02221 -0.02137 1.89389 A24 1.84932 0.00034 0.00000 0.01286 0.01253 1.86185 A25 2.09941 0.00031 0.00000 0.01203 0.01236 2.11177 A26 2.07160 -0.00038 0.00000 -0.01192 -0.01244 2.05916 A27 2.09906 0.00007 0.00000 0.00049 0.00072 2.09979 A28 2.05305 0.00009 0.00000 0.01615 0.01505 2.06811 A29 2.11351 -0.00002 0.00000 -0.00499 -0.00453 2.10898 A30 2.10522 -0.00007 0.00000 -0.01119 -0.01053 2.09469 A31 1.55278 0.00002 0.00000 -0.00261 -0.00217 1.55061 A32 1.89758 -0.00006 0.00000 -0.01607 -0.01688 1.88071 A33 1.69767 0.00007 0.00000 0.00391 0.00430 1.70198 A34 2.19484 0.00014 0.00000 0.00714 0.00685 2.20169 A35 2.11953 -0.00022 0.00000 -0.00865 -0.00862 2.11091 A36 1.86760 0.00005 0.00000 0.00801 0.00819 1.87578 A37 1.85203 0.00014 0.00000 0.01802 0.01745 1.86948 A38 1.54965 -0.00021 0.00000 -0.01393 -0.01378 1.53587 A39 1.79943 0.00035 0.00000 -0.02592 -0.02531 1.77412 A40 2.20215 0.00022 0.00000 0.00106 0.00092 2.20307 A41 1.86785 -0.00061 0.00000 -0.00546 -0.00537 1.86248 A42 2.08802 0.00031 0.00000 0.01607 0.01589 2.10391 A43 2.35609 -0.00083 0.00000 -0.01275 -0.01265 2.34344 A44 2.02868 -0.00035 0.00000 -0.00083 -0.00073 2.02795 A45 1.89832 0.00119 0.00000 0.01368 0.01345 1.91177 A46 2.34971 0.00032 0.00000 0.01412 0.01423 2.36394 A47 2.03161 -0.00065 0.00000 -0.01371 -0.01360 2.01801 A48 1.90184 0.00034 0.00000 -0.00032 -0.00061 1.90123 A49 1.88854 -0.00096 0.00000 -0.01541 -0.01528 1.87327 D1 -3.12692 -0.00028 0.00000 -0.11550 -0.11561 3.04066 D2 1.02255 -0.00092 0.00000 -0.15145 -0.15100 0.87155 D3 -0.99505 -0.00074 0.00000 -0.14772 -0.14777 -1.14282 D4 -0.37288 0.00016 0.00000 -0.06618 -0.06656 -0.43944 D5 -2.50660 -0.00048 0.00000 -0.10213 -0.10195 -2.60854 D6 1.75899 -0.00030 0.00000 -0.09840 -0.09872 1.66027 D7 1.36047 0.00021 0.00000 -0.06756 -0.06787 1.29260 D8 -0.77325 -0.00042 0.00000 -0.10351 -0.10325 -0.87650 D9 -2.79085 -0.00025 0.00000 -0.09978 -0.10003 -2.89088 D10 -0.01177 0.00020 0.00000 0.03272 0.03303 0.02126 D11 -2.98058 0.00023 0.00000 0.02882 0.02876 -2.95182 D12 -2.75249 -0.00024 0.00000 -0.01241 -0.01257 -2.76506 D13 0.56189 -0.00021 0.00000 -0.01631 -0.01684 0.54505 D14 1.81960 0.00010 0.00000 -0.00286 -0.00255 1.81705 D15 -1.14921 0.00013 0.00000 -0.00676 -0.00682 -1.15604 D16 -3.05763 -0.00008 0.00000 -0.01680 -0.01671 -3.07434 D17 -0.83279 0.00010 0.00000 -0.01701 -0.01725 -0.85004 D18 1.26492 0.00041 0.00000 -0.00687 -0.00663 1.25829 D19 -1.01227 -0.00045 0.00000 -0.03742 -0.03664 -1.04890 D20 1.21257 -0.00027 0.00000 -0.03763 -0.03717 1.17540 D21 -2.97290 0.00003 0.00000 -0.02748 -0.02656 -2.99946 D22 1.10741 0.00002 0.00000 -0.02536 -0.02536 1.08205 D23 -2.95093 0.00021 0.00000 -0.02557 -0.02590 -2.97683 D24 -0.85322 0.00051 0.00000 -0.01543 -0.01528 -0.86850 D25 -0.61447 -0.00032 0.00000 -0.11488 -0.11483 -0.72930 D26 1.40872 -0.00016 0.00000 -0.11778 -0.11721 1.29152 D27 -2.78788 -0.00026 0.00000 -0.10075 -0.10001 -2.88788 D28 2.94845 -0.00071 0.00000 -0.16296 -0.16379 2.78465 D29 -1.31154 -0.00055 0.00000 -0.16586 -0.16617 -1.47771 D30 0.77504 -0.00065 0.00000 -0.14883 -0.14897 0.62607 D31 1.16346 -0.00053 0.00000 -0.12597 -0.12546 1.03800 D32 -3.09654 -0.00037 0.00000 -0.12886 -0.12784 3.05881 D33 -1.00995 -0.00047 0.00000 -0.11183 -0.11064 -1.12059 D34 2.94370 0.00004 0.00000 0.01175 0.01251 2.95621 D35 -0.03716 0.00002 0.00000 0.01290 0.01346 -0.02369 D36 -0.63550 0.00054 0.00000 0.06611 0.06732 -0.56817 D37 2.66683 0.00052 0.00000 0.06725 0.06828 2.73510 D38 1.14717 -0.00002 0.00000 0.00256 0.00227 1.14944 D39 -1.83369 -0.00004 0.00000 0.00370 0.00323 -1.83046 D40 1.02147 -0.00009 0.00000 -0.01673 -0.01678 1.00469 D41 -3.03363 0.00005 0.00000 -0.01392 -0.01417 -3.04780 D42 -1.10041 0.00012 0.00000 -0.00786 -0.00802 -1.10843 D43 -1.04593 -0.00012 0.00000 -0.00658 -0.00723 -1.05317 D44 1.18215 0.00002 0.00000 -0.00377 -0.00462 1.17753 D45 3.11537 0.00009 0.00000 0.00230 0.00153 3.11690 D46 -3.12673 -0.00030 0.00000 -0.03247 -0.03252 3.12394 D47 -0.89866 -0.00015 0.00000 -0.02966 -0.02990 -0.92856 D48 1.03456 -0.00008 0.00000 -0.02359 -0.02375 1.01081 D49 -0.26368 0.00019 0.00000 0.13617 0.13640 -0.12729 D50 1.87723 0.00007 0.00000 0.15136 0.15141 2.02864 D51 -2.38618 0.00054 0.00000 0.16844 0.16863 -2.21755 D52 -2.44335 0.00033 0.00000 0.15000 0.15054 -2.29280 D53 -0.30243 0.00021 0.00000 0.16519 0.16556 -0.13687 D54 1.71734 0.00068 0.00000 0.18227 0.18277 1.90012 D55 1.79961 0.00034 0.00000 0.16105 0.16097 1.96058 D56 -2.34266 0.00022 0.00000 0.17623 0.17598 -2.16668 D57 -0.32288 0.00069 0.00000 0.19331 0.19320 -0.12968 D58 -0.04160 -0.00008 0.00000 0.01266 0.01320 -0.02840 D59 2.94006 -0.00006 0.00000 0.01210 0.01281 2.95287 D60 -3.01045 -0.00008 0.00000 0.00758 0.00776 -3.00269 D61 -0.02878 -0.00005 0.00000 0.00703 0.00737 -0.02142 D62 -0.12471 0.00013 0.00000 0.03994 0.03974 -0.08497 D63 -1.88052 0.00020 0.00000 0.04338 0.04350 -1.83702 D64 1.78786 0.00032 0.00000 0.01621 0.01637 1.80422 D65 1.66853 0.00018 0.00000 0.02701 0.02650 1.69503 D66 -0.08729 0.00025 0.00000 0.03045 0.03026 -0.05702 D67 -2.70209 0.00037 0.00000 0.00327 0.00313 -2.69897 D68 -1.94135 0.00005 0.00000 0.03855 0.03826 -1.90308 D69 2.58602 0.00013 0.00000 0.04199 0.04203 2.62805 D70 -0.02878 0.00025 0.00000 0.01481 0.01489 -0.01389 D71 1.20944 0.00024 0.00000 0.01543 0.01599 1.22543 D72 -1.92319 -0.00029 0.00000 0.00067 0.00120 -1.92198 D73 -0.41809 0.00021 0.00000 0.01750 0.01732 -0.40077 D74 2.73247 -0.00032 0.00000 0.00274 0.00254 2.73501 D75 -3.11595 0.00022 0.00000 0.00170 0.00158 -3.11437 D76 0.03461 -0.00031 0.00000 -0.01307 -0.01320 0.02141 D77 -1.19492 0.00006 0.00000 0.00315 0.00304 -1.19188 D78 1.96303 -0.00003 0.00000 -0.00499 -0.00517 1.95786 D79 3.13928 -0.00001 0.00000 -0.00389 -0.00382 3.13546 D80 0.01404 -0.00010 0.00000 -0.01203 -0.01203 0.00202 D81 0.48349 0.00011 0.00000 -0.02414 -0.02422 0.45926 D82 -2.64175 0.00002 0.00000 -0.03228 -0.03243 -2.67418 D83 -3.12095 -0.00018 0.00000 -0.00268 -0.00284 -3.12378 D84 0.00775 -0.00011 0.00000 0.00358 0.00356 0.01131 D85 3.12297 -0.00017 0.00000 -0.00610 -0.00578 3.11719 D86 -0.02575 0.00025 0.00000 0.00578 0.00586 -0.01988 Item Value Threshold Converged? Maximum Force 0.002873 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.310923 0.001800 NO RMS Displacement 0.059597 0.001200 NO Predicted change in Energy=-2.721800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.738478 -1.309859 0.132775 2 6 0 -1.573219 1.398432 -0.015413 3 1 0 -1.353969 2.464715 -0.191518 4 1 0 -1.658097 -2.409366 0.100972 5 6 0 -1.225869 0.850855 1.327739 6 1 0 -0.229467 1.239772 1.666265 7 1 0 -1.986117 1.242618 2.060380 8 6 0 -1.228861 -0.672638 1.372303 9 1 0 -0.199401 -1.064374 1.593699 10 1 0 -1.890749 -1.004442 2.221858 11 8 0 -0.087824 2.104768 -2.923752 12 8 0 -0.569452 -2.305553 -2.902914 13 6 0 -2.616127 -0.645753 -0.715529 14 1 0 -3.257301 -1.201972 -1.415943 15 6 0 -2.516664 0.750208 -0.803282 16 1 0 -3.065159 1.292833 -1.587554 17 6 0 0.201157 0.548610 -0.984809 18 1 0 0.825374 1.135203 -0.306592 19 6 0 0.062280 -0.849294 -0.982831 20 1 0 0.596278 -1.550694 -0.336250 21 6 0 -0.328413 -1.239963 -2.355267 22 6 0 -0.083733 1.022245 -2.360145 23 8 0 -0.418694 -0.087514 -3.166754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.717372 0.000000 3 H 3.807942 1.102743 0.000000 4 H 1.102899 3.810521 4.892311 0.000000 5 C 2.521784 1.491492 2.220156 3.510102 0.000000 6 H 3.336064 2.158444 2.493260 4.219873 1.121905 7 H 3.208135 2.122187 2.638973 4.157387 1.126153 8 C 1.483978 2.516678 3.507730 2.194709 1.524147 9 H 2.136193 3.246849 4.120011 2.482948 2.189171 10 H 2.116775 3.298486 4.259996 2.554623 2.164173 11 O 4.871005 3.341219 3.032785 5.656157 4.576310 12 O 3.401975 4.802574 5.542796 3.196756 5.319042 13 C 1.389577 2.399273 3.397446 2.166755 2.889221 14 H 2.171863 3.399959 4.308884 2.513221 3.983541 15 C 2.392833 1.389612 2.160011 3.396721 2.493498 16 H 3.390225 2.169946 2.500079 4.305487 3.475236 17 C 2.909482 2.193248 2.592139 3.658601 2.734160 18 H 3.569973 2.430498 2.555461 4.347148 2.638084 19 C 2.167816 2.943302 3.689796 2.562839 3.144609 20 H 2.393548 3.675187 4.466309 2.451670 3.443329 21 C 2.860686 3.739731 4.411147 3.027982 4.329143 22 C 3.793618 2.803186 2.897785 4.506846 3.864496 23 O 3.758038 3.670411 4.029968 4.195849 4.661817 6 7 8 9 10 6 H 0.000000 7 H 1.800320 0.000000 8 C 2.177731 2.171426 0.000000 9 H 2.305484 2.955056 1.123504 0.000000 10 H 2.846935 2.254873 1.126914 1.805225 0.000000 11 O 4.672958 5.402628 5.241377 5.519354 6.276546 12 O 5.793299 6.263445 4.623711 4.679422 5.449954 13 C 3.863197 3.415923 2.506845 3.368730 3.046814 14 H 4.962851 4.435848 3.488420 4.292741 3.891025 15 C 3.401412 2.953728 2.901051 3.795778 3.552751 16 H 4.316400 3.804508 3.999477 4.887675 4.600906 17 C 2.773326 3.813003 3.015356 3.067714 4.131677 18 H 2.239596 3.676762 3.210429 3.082111 4.283511 19 C 3.386299 4.222933 2.691636 2.598700 3.756119 20 H 3.532510 4.496131 2.649768 2.143436 3.609379 21 C 4.725632 5.330022 3.876525 3.954973 4.842153 22 C 4.034914 4.817538 4.256185 4.472162 5.326117 23 O 5.015533 5.616850 4.647771 4.864592 5.660817 11 12 13 14 15 11 O 0.000000 12 O 4.436590 0.000000 13 C 4.339807 3.424685 0.000000 14 H 4.822199 3.263970 1.100483 0.000000 15 C 3.497212 4.187811 1.402248 2.175983 0.000000 16 H 3.362914 4.572429 2.172596 2.508072 1.100169 17 C 2.502925 3.524090 3.071824 3.900172 2.731327 18 H 2.936581 4.530477 3.896532 4.833350 3.400609 19 C 3.537823 2.491283 2.699397 3.366242 3.040000 20 H 4.530514 2.918304 3.358916 4.017139 3.899061 21 C 3.401217 1.222088 2.876711 3.076062 3.340342 22 C 1.220461 3.406576 3.449637 3.988758 2.901203 23 O 2.230386 2.238758 3.338989 3.516397 3.269443 16 17 18 19 20 16 H 0.000000 17 C 3.403820 0.000000 18 H 4.099019 1.092573 0.000000 19 C 3.838656 1.404787 2.231107 0.000000 20 H 4.801826 2.232448 2.695813 1.093244 0.000000 21 C 3.807128 2.314647 3.342111 1.479475 2.242328 22 C 3.091766 1.482242 2.248624 2.328298 3.343438 23 O 3.376835 2.355791 3.350114 2.362449 3.344072 21 22 23 21 C 0.000000 22 C 2.275407 0.000000 23 O 1.412374 1.412226 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 1.344861 1.367457 -0.235696 2 6 0 1.272209 -1.344919 -0.383512 3 1 0 1.081159 -2.429992 -0.337033 4 1 0 1.238438 2.452416 -0.068591 5 6 0 2.395506 -0.821257 0.446266 6 1 0 2.398207 -1.306987 1.457568 7 1 0 3.357215 -1.124519 -0.055099 8 6 0 2.369746 0.694838 0.600596 9 1 0 2.215928 0.980863 1.676138 10 1 0 3.375950 1.102407 0.298310 11 8 0 -1.930549 -2.232538 -0.039685 12 8 0 -1.948641 2.203894 -0.072448 13 6 0 0.870077 0.787975 -1.406040 14 1 0 0.400316 1.399524 -2.191148 15 6 0 0.817146 -0.611688 -1.472691 16 1 0 0.286992 -1.103542 -2.301779 17 6 0 -0.272413 -0.693138 1.030581 18 1 0 0.183500 -1.333396 1.789481 19 6 0 -0.287115 0.711572 1.031544 20 1 0 0.111129 1.361321 1.815386 21 6 0 -1.465783 1.125248 0.238791 22 6 0 -1.450242 -1.150046 0.255343 23 8 0 -2.147408 -0.020649 -0.227158 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2542242 0.8629997 0.6551544 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 468.9863214608 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.003342 0.000445 0.007924 Ang= 0.99 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) = -0.509618420585E-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 -0.005071470 -0.003439826 -0.003173962 2 6 -0.004100295 0.000294400 0.001630976 3 1 0.000785792 -0.000622858 0.000682936 4 1 -0.001079532 -0.000306015 -0.000907360 5 6 0.000934865 -0.000980714 -0.001960612 6 1 0.000018844 0.000214127 -0.000449197 7 1 -0.000087475 0.000129083 -0.000313511 8 6 -0.001317096 0.002504892 0.005076026 9 1 -0.000284899 0.001484328 0.001822250 10 1 0.000599015 -0.000295662 0.000141872 11 8 0.000515541 0.001403264 0.000823779 12 8 0.000495967 0.002289121 0.000036175 13 6 0.002174882 -0.000125524 0.002514127 14 1 0.000305146 0.000017308 -0.000038617 15 6 0.000877652 0.001055168 0.001631013 16 1 0.000020929 0.000180070 -0.000416727 17 6 0.004626699 -0.001446601 0.002625711 18 1 -0.000972105 0.000483071 0.000370446 19 6 0.007626818 0.006037150 0.001839399 20 1 -0.000623341 -0.000414301 0.000345560 21 6 -0.004166256 -0.005897023 -0.010813851 22 6 -0.002650134 0.000081772 -0.005786748 23 8 0.001370454 -0.002645227 0.004320315 ------------------------------------------------------------------- Cartesian Forces: Max 0.010813851 RMS 0.002714603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008974510 RMS 0.001310268 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 19 20 21 22 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 --- -0.05614 -0.00071 0.00231 0.00841 0.01130 Eigenvalues --- 0.01362 0.01431 0.01943 0.02116 0.02604 Eigenvalues --- 0.02878 0.03036 0.03106 0.03337 0.03694 Eigenvalues --- 0.04056 0.04206 0.04621 0.04826 0.04966 Eigenvalues --- 0.06083 0.06246 0.06834 0.07137 0.07421 Eigenvalues --- 0.07481 0.07673 0.08476 0.10223 0.10913 Eigenvalues --- 0.11188 0.11347 0.12026 0.13382 0.13858 Eigenvalues --- 0.15772 0.16249 0.17862 0.25217 0.27828 Eigenvalues --- 0.29177 0.32136 0.32140 0.32540 0.33199 Eigenvalues --- 0.33266 0.33681 0.36166 0.36525 0.37327 Eigenvalues --- 0.39010 0.40472 0.40885 0.41121 0.43499 Eigenvalues --- 0.47759 0.49801 0.51589 0.67590 0.74828 Eigenvalues --- 0.95702 1.17411 1.29494 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D13 D36 1 0.50092 0.49384 0.17839 -0.15552 0.15361 D30 D37 D12 D4 D82 1 -0.15068 0.15033 -0.14791 0.14727 -0.14686 RFO step: Lambda0=5.472731516D-04 Lambda=-2.06572706D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10077485 RMS(Int)= 0.00404325 Iteration 2 RMS(Cart)= 0.00583996 RMS(Int)= 0.00139954 Iteration 3 RMS(Cart)= 0.00001543 RMS(Int)= 0.00139951 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00139951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08418 0.00025 0.00000 0.00001 0.00001 2.08418 R2 2.80431 0.00604 0.00000 0.02440 0.02396 2.82827 R3 2.62592 -0.00265 0.00000 0.00487 0.00573 2.63165 R4 4.09658 0.00555 0.00000 -0.00945 -0.00978 4.08680 R5 2.08388 -0.00056 0.00000 -0.00140 -0.00140 2.08248 R6 2.81851 -0.00143 0.00000 -0.00889 -0.00816 2.81036 R7 2.62599 -0.00226 0.00000 0.00927 0.00917 2.63515 R8 4.14464 0.00321 0.00000 -0.10642 -0.10674 4.03790 R9 2.12009 -0.00004 0.00000 0.00046 0.00046 2.12056 R10 2.12812 -0.00010 0.00000 0.00183 0.00183 2.12995 R11 2.88022 -0.00085 0.00000 -0.00464 -0.00425 2.87597 R12 2.12312 -0.00042 0.00000 -0.00200 -0.00200 2.12111 R13 2.12956 -0.00016 0.00000 -0.00379 -0.00379 2.12576 R14 2.30634 0.00086 0.00000 -0.00236 -0.00236 2.30398 R15 2.30941 -0.00211 0.00000 -0.00530 -0.00530 2.30411 R16 2.07961 -0.00016 0.00000 0.00063 0.00063 2.08024 R17 2.64986 0.00010 0.00000 -0.01754 -0.01674 2.63313 R18 2.07902 0.00038 0.00000 0.00021 0.00021 2.07923 R19 2.06466 -0.00007 0.00000 0.00071 0.00071 2.06537 R20 2.65466 -0.00007 0.00000 0.01991 0.01813 2.67279 R21 2.80103 0.00386 0.00000 0.02415 0.02415 2.82518 R22 2.06593 0.00017 0.00000 -0.00232 -0.00232 2.06361 R23 2.79580 0.00897 0.00000 0.03416 0.03388 2.82968 R24 2.66900 -0.00275 0.00000 -0.02000 -0.01967 2.64933 R25 2.66872 0.00052 0.00000 -0.00990 -0.00940 2.65932 A1 2.01212 0.00110 0.00000 0.02985 0.03002 2.04214 A2 2.10004 0.00007 0.00000 -0.02531 -0.02567 2.07437 A3 1.70764 0.00000 0.00000 0.02033 0.02223 1.72987 A4 2.11951 -0.00133 0.00000 -0.01715 -0.01749 2.10203 A5 1.62418 0.00159 0.00000 0.00570 0.00394 1.62812 A6 1.67996 -0.00107 0.00000 0.01176 0.01100 1.69097 A7 2.04037 -0.00049 0.00000 -0.02360 -0.02356 2.01681 A8 2.08920 0.00050 0.00000 0.01428 0.01433 2.10354 A9 1.71452 -0.00056 0.00000 -0.01516 -0.01268 1.70184 A10 2.09144 -0.00012 0.00000 0.00496 0.00506 2.09649 A11 1.63821 0.00158 0.00000 0.05387 0.05299 1.69121 A12 1.68899 -0.00074 0.00000 -0.02633 -0.02804 1.66095 A13 1.92975 -0.00031 0.00000 -0.01114 -0.01070 1.91905 A14 1.87646 -0.00110 0.00000 -0.00958 -0.00950 1.86696 A15 1.97452 0.00149 0.00000 0.01729 0.01629 1.99081 A16 1.85737 0.00035 0.00000 0.00251 0.00229 1.85965 A17 1.91711 -0.00040 0.00000 0.00465 0.00441 1.92152 A18 1.90433 -0.00011 0.00000 -0.00486 -0.00392 1.90041 A19 1.98829 -0.00165 0.00000 -0.01592 -0.01811 1.97018 A20 1.90662 0.00187 0.00000 0.01614 0.01641 1.92303 A21 1.87713 0.00065 0.00000 0.00596 0.00682 1.88394 A22 1.93102 -0.00104 0.00000 -0.01781 -0.01737 1.91366 A23 1.89389 0.00095 0.00000 0.01770 0.01874 1.91263 A24 1.86185 -0.00070 0.00000 -0.00479 -0.00512 1.85672 A25 2.11177 -0.00061 0.00000 -0.01126 -0.01104 2.10073 A26 2.05916 0.00104 0.00000 0.01201 0.01167 2.07083 A27 2.09979 -0.00043 0.00000 -0.00242 -0.00255 2.09724 A28 2.06811 0.00015 0.00000 -0.01141 -0.01268 2.05542 A29 2.10898 -0.00013 0.00000 -0.00141 -0.00085 2.10813 A30 2.09469 -0.00004 0.00000 0.01030 0.01066 2.10535 A31 1.55061 -0.00064 0.00000 -0.01801 -0.01571 1.53490 A32 1.88071 0.00035 0.00000 0.00095 -0.00537 1.87533 A33 1.70198 0.00025 0.00000 0.07951 0.08342 1.78540 A34 2.20169 0.00048 0.00000 0.00667 0.00686 2.20856 A35 2.11091 0.00049 0.00000 -0.01446 -0.01540 2.09551 A36 1.87578 -0.00088 0.00000 -0.01776 -0.01832 1.85746 A37 1.86948 -0.00087 0.00000 0.01210 0.00614 1.87562 A38 1.53587 0.00008 0.00000 0.01259 0.01548 1.55135 A39 1.77412 0.00019 0.00000 -0.05394 -0.05172 1.72240 A40 2.20307 0.00003 0.00000 -0.00070 -0.00107 2.20200 A41 1.86248 0.00064 0.00000 0.00650 0.00738 1.86986 A42 2.10391 -0.00040 0.00000 0.00638 0.00588 2.10979 A43 2.34344 0.00241 0.00000 0.01604 0.01639 2.35983 A44 2.02795 0.00014 0.00000 -0.00407 -0.00378 2.02417 A45 1.91177 -0.00256 0.00000 -0.01179 -0.01276 1.89901 A46 2.36394 -0.00157 0.00000 -0.02425 -0.02430 2.33964 A47 2.01801 0.00181 0.00000 0.01891 0.01896 2.03696 A48 1.90123 -0.00024 0.00000 0.00517 0.00462 1.90585 A49 1.87327 0.00304 0.00000 0.01903 0.01882 1.89208 D1 3.04066 -0.00022 0.00000 -0.04451 -0.04458 2.99607 D2 0.87155 0.00089 0.00000 -0.02211 -0.02136 0.85020 D3 -1.14282 0.00040 0.00000 -0.02799 -0.02768 -1.17050 D4 -0.43944 -0.00068 0.00000 -0.08895 -0.08880 -0.52823 D5 -2.60854 0.00043 0.00000 -0.06655 -0.06557 -2.67411 D6 1.66027 -0.00005 0.00000 -0.07243 -0.07189 1.58838 D7 1.29260 -0.00115 0.00000 -0.07411 -0.07617 1.21643 D8 -0.87650 -0.00004 0.00000 -0.05171 -0.05295 -0.92945 D9 -2.89088 -0.00053 0.00000 -0.05759 -0.05927 -2.95015 D10 0.02126 0.00000 0.00000 -0.01461 -0.01387 0.00739 D11 -2.95182 0.00005 0.00000 -0.00328 -0.00127 -2.95309 D12 -2.76506 0.00031 0.00000 0.02150 0.02052 -2.74454 D13 0.54505 0.00036 0.00000 0.03283 0.03312 0.57817 D14 1.81705 -0.00065 0.00000 0.01059 0.01248 1.82952 D15 -1.15604 -0.00060 0.00000 0.02191 0.02508 -1.13096 D16 -3.07434 -0.00034 0.00000 -0.17793 -0.17738 3.03146 D17 -0.85004 -0.00044 0.00000 -0.17181 -0.17149 -1.02154 D18 1.25829 -0.00082 0.00000 -0.16695 -0.16644 1.09185 D19 -1.04890 0.00107 0.00000 -0.14396 -0.14289 -1.19179 D20 1.17540 0.00096 0.00000 -0.13783 -0.13701 1.03839 D21 -2.99946 0.00059 0.00000 -0.13297 -0.13195 -3.13141 D22 1.08205 -0.00017 0.00000 -0.15888 -0.15849 0.92357 D23 -2.97683 -0.00027 0.00000 -0.15276 -0.15260 -3.12943 D24 -0.86850 -0.00065 0.00000 -0.14790 -0.14755 -1.01605 D25 -0.72930 0.00025 0.00000 -0.04558 -0.04559 -0.77490 D26 1.29152 -0.00013 0.00000 -0.05397 -0.05375 1.23776 D27 -2.88788 -0.00009 0.00000 -0.05590 -0.05516 -2.94304 D28 2.78465 0.00043 0.00000 -0.03601 -0.03682 2.74783 D29 -1.47771 0.00006 0.00000 -0.04440 -0.04498 -1.52269 D30 0.62607 0.00009 0.00000 -0.04632 -0.04638 0.57969 D31 1.03800 0.00038 0.00000 -0.03819 -0.03691 1.00108 D32 3.05881 0.00000 0.00000 -0.04658 -0.04507 3.01374 D33 -1.12059 0.00004 0.00000 -0.04850 -0.04647 -1.16706 D34 2.95621 -0.00026 0.00000 0.00653 0.00528 2.96149 D35 -0.02369 -0.00011 0.00000 0.02329 0.02328 -0.00041 D36 -0.56817 -0.00066 0.00000 -0.01144 -0.01209 -0.58027 D37 2.73510 -0.00051 0.00000 0.00532 0.00591 2.74101 D38 1.14944 0.00073 0.00000 0.03692 0.03417 1.18361 D39 -1.83046 0.00088 0.00000 0.05368 0.05217 -1.77829 D40 1.00469 -0.00034 0.00000 -0.17305 -0.17302 0.83168 D41 -3.04780 0.00001 0.00000 -0.17270 -0.17277 3.06262 D42 -1.10843 -0.00076 0.00000 -0.16033 -0.16033 -1.26877 D43 -1.05317 -0.00007 0.00000 -0.15736 -0.15745 -1.21062 D44 1.17753 0.00027 0.00000 -0.15701 -0.15721 1.02032 D45 3.11690 -0.00049 0.00000 -0.14465 -0.14477 2.97213 D46 3.12394 -0.00013 0.00000 -0.16808 -0.16723 2.95671 D47 -0.92856 0.00022 0.00000 -0.16774 -0.16698 -1.09554 D48 1.01081 -0.00055 0.00000 -0.15537 -0.15455 0.85626 D49 -0.12729 0.00069 0.00000 0.09356 0.09383 -0.03346 D50 2.02864 0.00112 0.00000 0.08914 0.08899 2.11763 D51 -2.21755 0.00025 0.00000 0.08375 0.08383 -2.13372 D52 -2.29280 0.00031 0.00000 0.09206 0.09253 -2.20027 D53 -0.13687 0.00075 0.00000 0.08765 0.08769 -0.04919 D54 1.90012 -0.00012 0.00000 0.08225 0.08253 1.98265 D55 1.96058 0.00018 0.00000 0.08921 0.08954 2.05012 D56 -2.16668 0.00062 0.00000 0.08479 0.08470 -2.08198 D57 -0.12968 -0.00025 0.00000 0.07940 0.07954 -0.05014 D58 -0.02840 0.00003 0.00000 0.01891 0.01912 -0.00929 D59 2.95287 -0.00013 0.00000 0.00120 0.00005 2.95292 D60 -3.00269 0.00010 0.00000 0.03106 0.03255 -2.97014 D61 -0.02142 -0.00006 0.00000 0.01334 0.01349 -0.00793 D62 -0.08497 -0.00016 0.00000 0.17548 0.17663 0.09166 D63 -1.83702 0.00043 0.00000 0.14950 0.15170 -1.68532 D64 1.80422 -0.00003 0.00000 0.12251 0.12403 1.92826 D65 1.69503 -0.00049 0.00000 0.15553 0.15463 1.84966 D66 -0.05702 0.00010 0.00000 0.12955 0.12970 0.07268 D67 -2.69897 -0.00037 0.00000 0.10256 0.10204 -2.59693 D68 -1.90308 -0.00021 0.00000 0.09287 0.09253 -1.81055 D69 2.62805 0.00037 0.00000 0.06689 0.06760 2.69566 D70 -0.01389 -0.00009 0.00000 0.03990 0.03994 0.02605 D71 1.22543 -0.00016 0.00000 -0.04005 -0.03645 1.18898 D72 -1.92198 -0.00037 0.00000 -0.07927 -0.07460 -1.99658 D73 -0.40077 0.00036 0.00000 -0.06477 -0.06487 -0.46564 D74 2.73501 0.00015 0.00000 -0.10399 -0.10303 2.63198 D75 -3.11437 0.00008 0.00000 -0.01274 -0.01470 -3.12907 D76 0.02141 -0.00013 0.00000 -0.05196 -0.05286 -0.03145 D77 -1.19188 -0.00048 0.00000 0.00716 0.00346 -1.18842 D78 1.95786 -0.00037 0.00000 -0.02167 -0.02638 1.93148 D79 3.13546 0.00019 0.00000 0.01360 0.01508 -3.13264 D80 0.00202 0.00029 0.00000 -0.01523 -0.01476 -0.01274 D81 0.45926 -0.00037 0.00000 -0.00908 -0.00838 0.45088 D82 -2.67418 -0.00026 0.00000 -0.03791 -0.03822 -2.71241 D83 -3.12378 -0.00028 0.00000 -0.04005 -0.04199 3.11741 D84 0.01131 -0.00035 0.00000 -0.01693 -0.01849 -0.00718 D85 3.11719 0.00009 0.00000 0.01075 0.01267 3.12985 D86 -0.01988 0.00027 0.00000 0.04142 0.04352 0.02363 Item Value Threshold Converged? Maximum Force 0.008975 0.000450 NO RMS Force 0.001310 0.000300 NO Maximum Displacement 0.392433 0.001800 NO RMS Displacement 0.100547 0.001200 NO Predicted change in Energy=-1.526847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.741669 -1.299508 0.077154 2 6 0 -1.526973 1.402561 0.044876 3 1 0 -1.283034 2.472099 -0.059948 4 1 0 -1.698388 -2.396311 -0.030296 5 6 0 -1.189049 0.793264 1.358747 6 1 0 -0.165737 1.121839 1.681380 7 1 0 -1.913831 1.213839 2.112546 8 6 0 -1.281635 -0.725658 1.380626 9 1 0 -0.286723 -1.160284 1.665465 10 1 0 -2.008201 -1.047728 2.176733 11 8 0 -0.295491 2.014276 -3.069619 12 8 0 -0.423253 -2.409165 -2.786517 13 6 0 -2.599146 -0.576715 -0.748473 14 1 0 -3.226546 -1.095394 -1.489508 15 6 0 -2.489371 0.812120 -0.773472 16 1 0 -3.020063 1.402737 -1.535150 17 6 0 0.145811 0.627492 -1.035319 18 1 0 0.782879 1.296340 -0.451091 19 6 0 0.095103 -0.782817 -0.940840 20 1 0 0.640829 -1.400742 -0.224701 21 6 0 -0.246545 -1.304182 -2.302333 22 6 0 -0.201797 0.969250 -2.448631 23 8 0 -0.409676 -0.218478 -3.174194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710778 0.000000 3 H 3.801863 1.102000 0.000000 4 H 1.102903 3.803481 4.886186 0.000000 5 C 2.515466 1.487176 2.200004 3.516000 0.000000 6 H 3.304547 2.147071 2.470583 4.201932 1.122151 7 H 3.238730 2.111997 2.588600 4.203732 1.127121 8 C 1.496655 2.524625 3.507264 2.226087 1.521898 9 H 2.158469 3.276080 4.142933 2.529064 2.173619 10 H 2.131353 3.283338 4.232941 2.604925 2.174710 11 O 4.793201 3.404530 3.200463 5.537046 4.679716 12 O 3.342180 4.874858 5.656867 3.036921 5.293884 13 C 1.392607 2.386733 3.391384 2.153618 2.881942 14 H 2.168167 3.388608 4.306725 2.481320 3.978816 15 C 2.396163 1.394463 2.172532 3.387034 2.497509 16 H 3.396460 2.173891 2.517344 4.294668 3.478320 17 C 2.917791 2.136763 2.528937 3.681647 2.746067 18 H 3.659347 2.364885 2.409025 4.468716 2.723436 19 C 2.162641 2.894589 3.642762 2.578578 3.069394 20 H 2.403677 3.553948 4.327504 2.549683 3.266409 21 C 2.810227 3.804648 4.512527 2.909080 4.323321 22 C 3.728010 2.856821 3.022157 4.406260 3.937228 23 O 3.676152 3.773398 4.207194 4.035819 4.709416 6 7 8 9 10 6 H 0.000000 7 H 1.802831 0.000000 8 C 2.179203 2.167262 0.000000 9 H 2.285383 2.912699 1.122445 0.000000 10 H 2.889130 2.264445 1.124906 1.799320 0.000000 11 O 4.835832 5.487673 5.318307 5.700783 6.311375 12 O 5.700562 6.272861 4.575598 4.625850 5.385110 13 C 3.835460 3.444004 2.508202 3.393368 3.021240 14 H 4.933478 4.475552 3.486696 4.312844 3.863671 15 C 3.394334 2.970139 2.909214 3.832813 3.520550 16 H 4.309542 3.816427 4.006737 4.927896 4.561438 17 C 2.778829 3.807227 3.115350 3.267638 4.214665 18 H 2.340461 3.721731 3.421386 3.414508 4.493356 19 C 3.251429 4.164807 2.699607 2.661033 3.770057 20 H 3.262991 4.338783 2.593970 2.119175 3.592891 21 C 4.664985 5.348965 3.869146 3.970610 4.819879 22 C 4.132986 4.878034 4.324578 4.633348 5.359598 23 O 5.043070 5.680108 4.665182 4.931979 5.645826 11 12 13 14 15 11 O 0.000000 12 O 4.434332 0.000000 13 C 4.172263 3.499429 0.000000 14 H 4.556082 3.356587 1.100814 0.000000 15 C 3.395670 4.324103 1.393391 2.166736 0.000000 16 H 3.186199 4.779115 2.171236 2.507066 1.100279 17 C 2.501258 3.551312 3.011176 3.814107 2.654588 18 H 2.921472 4.543098 3.877482 4.782697 3.323555 19 C 3.536664 2.514006 2.708960 3.381138 3.041603 20 H 4.542312 2.951625 3.383902 4.080387 3.872475 21 C 3.406360 1.219281 2.911773 3.095914 3.441863 22 C 1.219214 3.402485 3.320818 3.785734 2.839691 23 O 2.238116 2.224768 3.287284 3.397338 3.339271 16 17 18 19 20 16 H 0.000000 17 C 3.297513 0.000000 18 H 3.955865 1.092948 0.000000 19 C 3.851508 1.414380 2.244056 0.000000 20 H 4.793631 2.239616 2.710293 1.092018 0.000000 21 C 3.950745 2.343210 3.354032 1.497400 2.261263 22 C 2.994158 1.495019 2.250942 2.330520 3.357491 23 O 3.482660 2.366224 3.336487 2.358209 3.346762 21 22 23 21 C 0.000000 22 C 2.278575 0.000000 23 O 1.401966 1.407250 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 1.254591 1.343916 -0.389036 2 6 0 1.353002 -1.359167 -0.210224 3 1 0 1.253761 -2.439889 -0.018924 4 1 0 1.058770 2.429232 -0.377320 5 6 0 2.438865 -0.672185 0.538541 6 1 0 2.436863 -1.007292 1.609486 7 1 0 3.415068 -1.019823 0.095168 8 6 0 2.377992 0.846755 0.465820 9 1 0 2.293517 1.271036 1.501549 10 1 0 3.340214 1.242669 0.038274 11 8 0 -1.938580 -2.215434 -0.058197 12 8 0 -1.954677 2.218864 -0.064644 13 6 0 0.805553 0.591684 -1.471563 14 1 0 0.270947 1.076710 -2.302669 15 6 0 0.848387 -0.798226 -1.382928 16 1 0 0.344440 -1.423657 -2.134918 17 6 0 -0.263378 -0.707226 1.025917 18 1 0 0.131164 -1.352915 1.814560 19 6 0 -0.261309 0.707116 1.015794 20 1 0 0.192810 1.356266 1.767381 21 6 0 -1.473843 1.144616 0.253848 22 6 0 -1.459567 -1.133853 0.237117 23 8 0 -2.164156 0.007457 -0.188698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2632991 0.8596017 0.6509787 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 468.9398321172 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 0.029246 -0.003399 -0.006720 Ang= 3.46 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) = -0.505541127640E-01 A.U. after 16 cycles NFock= 15 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 0.004060105 0.000404925 0.003409039 2 6 0.002718179 0.001339765 -0.003351530 3 1 -0.001407555 0.000954565 -0.000682190 4 1 0.001524978 0.000267348 0.001479866 5 6 -0.000925092 0.000065959 0.003454490 6 1 0.000352345 -0.000365585 -0.000134095 7 1 0.000477044 -0.000020955 0.000405840 8 6 -0.001913519 -0.001562253 -0.004803468 9 1 -0.000470594 -0.000801637 0.000371413 10 1 -0.000469559 0.000353599 -0.000274194 11 8 -0.001559896 0.001447200 -0.002149850 12 8 0.000999227 -0.003670232 -0.000063280 13 6 -0.002382940 -0.000961575 -0.001530398 14 1 -0.000630805 -0.000186249 0.000174748 15 6 -0.000742723 0.001022617 0.000164928 16 1 -0.000664228 0.000223969 0.000396478 17 6 -0.002924957 -0.004903340 -0.001522753 18 1 0.000883800 -0.000830572 0.000152707 19 6 -0.002750454 -0.000199323 -0.005028028 20 1 0.001459106 -0.000209457 -0.001487721 21 6 0.000582845 0.003015880 0.010869332 22 6 0.005787712 -0.001002880 0.004569564 23 8 -0.002003018 0.005618230 -0.004420898 ------------------------------------------------------------------- Cartesian Forces: Max 0.010869332 RMS 0.002547409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007495666 RMS 0.001172633 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 11 18 19 20 21 22 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 --- -0.05629 0.00095 0.00271 0.00839 0.01163 Eigenvalues --- 0.01333 0.01436 0.01916 0.02113 0.02593 Eigenvalues --- 0.02863 0.03039 0.03160 0.03328 0.03664 Eigenvalues --- 0.04058 0.04197 0.04625 0.04803 0.04991 Eigenvalues --- 0.06025 0.06238 0.06820 0.07141 0.07426 Eigenvalues --- 0.07527 0.07674 0.08469 0.10222 0.10895 Eigenvalues --- 0.11148 0.11313 0.12058 0.13435 0.13911 Eigenvalues --- 0.15747 0.16298 0.17902 0.25238 0.27953 Eigenvalues --- 0.29211 0.32136 0.32142 0.32546 0.33214 Eigenvalues --- 0.33280 0.33777 0.36204 0.36543 0.37401 Eigenvalues --- 0.39033 0.40492 0.40883 0.41124 0.43608 Eigenvalues --- 0.47822 0.49860 0.51682 0.67653 0.74846 Eigenvalues --- 0.95721 1.17422 1.29562 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D36 D13 1 -0.49775 -0.49547 -0.17195 -0.15474 0.15397 D30 D37 D82 D12 D4 1 0.15110 -0.15062 0.14780 0.14685 -0.14626 RFO step: Lambda0=6.115822559D-05 Lambda=-1.65204890D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04402723 RMS(Int)= 0.00076538 Iteration 2 RMS(Cart)= 0.00105291 RMS(Int)= 0.00030391 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00030391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08418 -0.00035 0.00000 -0.00062 -0.00062 2.08356 R2 2.82827 -0.00475 0.00000 -0.00968 -0.00967 2.81859 R3 2.63165 0.00276 0.00000 -0.00017 -0.00011 2.63153 R4 4.08680 -0.00010 0.00000 0.00151 0.00156 4.08836 R5 2.08248 0.00068 0.00000 0.00067 0.00067 2.08315 R6 2.81036 0.00261 0.00000 0.00439 0.00447 2.81482 R7 2.63515 0.00106 0.00000 -0.00261 -0.00273 2.63242 R8 4.03790 0.00056 0.00000 0.04477 0.04470 4.08260 R9 2.12056 0.00018 0.00000 0.00068 0.00068 2.12124 R10 2.12995 -0.00004 0.00000 -0.00161 -0.00161 2.12834 R11 2.87597 0.00025 0.00000 0.00156 0.00166 2.87763 R12 2.12111 -0.00001 0.00000 0.00008 0.00008 2.12119 R13 2.12576 0.00001 0.00000 0.00192 0.00192 2.12768 R14 2.30398 0.00246 0.00000 0.00154 0.00154 2.30552 R15 2.30411 0.00321 0.00000 0.00200 0.00200 2.30611 R16 2.08024 0.00033 0.00000 -0.00022 -0.00022 2.08001 R17 2.63313 0.00174 0.00000 0.00631 0.00625 2.63938 R18 2.07923 0.00017 0.00000 0.00048 0.00048 2.07971 R19 2.06537 0.00009 0.00000 0.00005 0.00005 2.06542 R20 2.67279 -0.00247 0.00000 -0.00827 -0.00843 2.66436 R21 2.82518 -0.00219 0.00000 -0.01029 -0.01033 2.81484 R22 2.06361 -0.00013 0.00000 0.00143 0.00143 2.06504 R23 2.82968 -0.00750 0.00000 -0.01382 -0.01384 2.81584 R24 2.64933 0.00576 0.00000 0.01458 0.01469 2.66402 R25 2.65932 -0.00096 0.00000 0.00273 0.00282 2.66214 A1 2.04214 -0.00093 0.00000 -0.01100 -0.01084 2.03130 A2 2.07437 0.00060 0.00000 0.01563 0.01542 2.08978 A3 1.72987 0.00004 0.00000 -0.01574 -0.01510 1.71478 A4 2.10203 0.00013 0.00000 -0.00594 -0.00582 2.09620 A5 1.62812 0.00028 0.00000 0.02327 0.02277 1.65089 A6 1.69097 0.00017 0.00000 -0.00475 -0.00484 1.68612 A7 2.01681 0.00058 0.00000 0.01006 0.01005 2.02686 A8 2.10354 -0.00023 0.00000 -0.00791 -0.00807 2.09546 A9 1.70184 0.00065 0.00000 0.00500 0.00570 1.70754 A10 2.09649 -0.00061 0.00000 -0.00086 -0.00063 2.09586 A11 1.69121 -0.00053 0.00000 -0.03154 -0.03188 1.65933 A12 1.66095 0.00054 0.00000 0.02197 0.02162 1.68258 A13 1.91905 0.00043 0.00000 0.00040 0.00051 1.91956 A14 1.86696 0.00048 0.00000 0.00792 0.00793 1.87490 A15 1.99081 -0.00088 0.00000 -0.00682 -0.00706 1.98375 A16 1.85965 -0.00017 0.00000 -0.00186 -0.00190 1.85776 A17 1.92152 -0.00025 0.00000 -0.00164 -0.00186 1.91967 A18 1.90041 0.00045 0.00000 0.00261 0.00297 1.90338 A19 1.97018 0.00158 0.00000 0.01002 0.00970 1.97988 A20 1.92303 -0.00076 0.00000 -0.00153 -0.00154 1.92149 A21 1.88394 -0.00051 0.00000 -0.00728 -0.00712 1.87682 A22 1.91366 -0.00033 0.00000 0.00488 0.00474 1.91840 A23 1.91263 -0.00026 0.00000 -0.00743 -0.00710 1.90553 A24 1.85672 0.00019 0.00000 0.00052 0.00047 1.85720 A25 2.10073 0.00037 0.00000 0.00534 0.00536 2.10610 A26 2.07083 -0.00063 0.00000 -0.00647 -0.00651 2.06431 A27 2.09724 0.00026 0.00000 0.00210 0.00208 2.09932 A28 2.05542 -0.00036 0.00000 0.00713 0.00689 2.06232 A29 2.10813 0.00020 0.00000 -0.00100 -0.00090 2.10723 A30 2.10535 0.00016 0.00000 -0.00453 -0.00447 2.10088 A31 1.53490 0.00062 0.00000 0.01174 0.01225 1.54715 A32 1.87533 0.00043 0.00000 0.00103 -0.00022 1.87511 A33 1.78540 -0.00085 0.00000 -0.03658 -0.03582 1.74958 A34 2.20856 -0.00096 0.00000 -0.00546 -0.00545 2.20310 A35 2.09551 -0.00073 0.00000 0.00689 0.00684 2.10235 A36 1.85746 0.00144 0.00000 0.00887 0.00877 1.86623 A37 1.87562 0.00053 0.00000 0.00462 0.00345 1.87906 A38 1.55135 0.00040 0.00000 -0.00360 -0.00306 1.54829 A39 1.72240 -0.00064 0.00000 0.01644 0.01695 1.73936 A40 2.20200 -0.00047 0.00000 0.00112 0.00108 2.20308 A41 1.86986 0.00056 0.00000 -0.00246 -0.00242 1.86744 A42 2.10979 -0.00029 0.00000 -0.00644 -0.00654 2.10326 A43 2.35983 -0.00231 0.00000 -0.00601 -0.00595 2.35388 A44 2.02417 0.00154 0.00000 0.00227 0.00233 2.02650 A45 1.89901 0.00078 0.00000 0.00399 0.00379 1.90280 A46 2.33964 0.00180 0.00000 0.01028 0.01033 2.34996 A47 2.03696 -0.00146 0.00000 -0.00856 -0.00849 2.02847 A48 1.90585 -0.00031 0.00000 -0.00108 -0.00133 1.90452 A49 1.89208 -0.00244 0.00000 -0.00826 -0.00835 1.88373 D1 2.99607 -0.00043 0.00000 -0.02774 -0.02807 2.96800 D2 0.85020 -0.00056 0.00000 -0.04006 -0.04007 0.81013 D3 -1.17050 -0.00010 0.00000 -0.03575 -0.03582 -1.20632 D4 -0.52823 -0.00086 0.00000 -0.02805 -0.02818 -0.55642 D5 -2.67411 -0.00099 0.00000 -0.04038 -0.04018 -2.71429 D6 1.58838 -0.00053 0.00000 -0.03607 -0.03593 1.55245 D7 1.21643 -0.00047 0.00000 -0.02045 -0.02109 1.19534 D8 -0.92945 -0.00060 0.00000 -0.03277 -0.03309 -0.96254 D9 -2.95015 -0.00014 0.00000 -0.02846 -0.02884 -2.97898 D10 0.00739 0.00007 0.00000 0.00436 0.00434 0.01173 D11 -2.95309 0.00002 0.00000 -0.00194 -0.00173 -2.95481 D12 -2.74454 0.00084 0.00000 0.01051 0.01030 -2.73425 D13 0.57817 0.00078 0.00000 0.00422 0.00423 0.58240 D14 1.82952 0.00038 0.00000 -0.01279 -0.01233 1.81719 D15 -1.13096 0.00033 0.00000 -0.01908 -0.01840 -1.14935 D16 3.03146 0.00109 0.00000 0.08004 0.08020 3.11167 D17 -1.02154 0.00085 0.00000 0.08087 0.08094 -0.94060 D18 1.09185 0.00058 0.00000 0.07488 0.07499 1.16684 D19 -1.19179 0.00020 0.00000 0.07135 0.07146 -1.12033 D20 1.03839 -0.00003 0.00000 0.07218 0.07220 1.11059 D21 -3.13141 -0.00030 0.00000 0.06619 0.06625 -3.06516 D22 0.92357 0.00041 0.00000 0.06874 0.06889 0.99246 D23 -3.12943 0.00017 0.00000 0.06956 0.06963 -3.05981 D24 -1.01605 -0.00010 0.00000 0.06357 0.06368 -0.95237 D25 -0.77490 -0.00064 0.00000 -0.02700 -0.02696 -0.80186 D26 1.23776 -0.00036 0.00000 -0.02466 -0.02459 1.21318 D27 -2.94304 0.00000 0.00000 -0.02007 -0.01971 -2.96275 D28 2.74783 0.00012 0.00000 -0.02887 -0.02900 2.71883 D29 -1.52269 0.00040 0.00000 -0.02654 -0.02663 -1.54932 D30 0.57969 0.00077 0.00000 -0.02194 -0.02175 0.55793 D31 1.00108 -0.00005 0.00000 -0.03529 -0.03489 0.96619 D32 3.01374 0.00023 0.00000 -0.03296 -0.03252 2.98123 D33 -1.16706 0.00059 0.00000 -0.02837 -0.02764 -1.19470 D34 2.96149 0.00020 0.00000 -0.00835 -0.00856 2.95294 D35 -0.00041 0.00021 0.00000 -0.01790 -0.01789 -0.01830 D36 -0.58027 -0.00044 0.00000 -0.00237 -0.00239 -0.58266 D37 2.74101 -0.00042 0.00000 -0.01191 -0.01173 2.72928 D38 1.18361 -0.00086 0.00000 -0.02620 -0.02683 1.15678 D39 -1.77829 -0.00084 0.00000 -0.03575 -0.03617 -1.81446 D40 0.83168 0.00064 0.00000 0.07968 0.07964 0.91132 D41 3.06262 -0.00007 0.00000 0.07841 0.07836 3.14098 D42 -1.26877 0.00132 0.00000 0.07303 0.07300 -1.19577 D43 -1.21062 0.00003 0.00000 0.07493 0.07480 -1.13582 D44 1.02032 -0.00068 0.00000 0.07365 0.07352 1.09384 D45 2.97213 0.00070 0.00000 0.06828 0.06816 3.04028 D46 2.95671 0.00063 0.00000 0.07715 0.07726 3.03397 D47 -1.09554 -0.00007 0.00000 0.07587 0.07598 -1.01956 D48 0.85626 0.00131 0.00000 0.07049 0.07062 0.92688 D49 -0.03346 0.00004 0.00000 0.03256 0.03265 -0.00081 D50 2.11763 -0.00007 0.00000 0.04123 0.04112 2.15876 D51 -2.13372 -0.00018 0.00000 0.04039 0.04031 -2.09341 D52 -2.20027 0.00032 0.00000 0.03841 0.03863 -2.16164 D53 -0.04919 0.00021 0.00000 0.04708 0.04710 -0.00208 D54 1.98265 0.00010 0.00000 0.04623 0.04629 2.02894 D55 2.05012 0.00040 0.00000 0.04007 0.04025 2.09037 D56 -2.08198 0.00029 0.00000 0.04874 0.04873 -2.03325 D57 -0.05014 0.00019 0.00000 0.04789 0.04791 -0.00223 D58 -0.00929 0.00021 0.00000 0.00938 0.00938 0.00009 D59 2.95292 0.00020 0.00000 0.01929 0.01906 2.97198 D60 -2.97014 0.00014 0.00000 0.00275 0.00298 -2.96716 D61 -0.00793 0.00013 0.00000 0.01266 0.01266 0.00473 D62 0.09166 -0.00038 0.00000 -0.07716 -0.07703 0.01463 D63 -1.68532 -0.00112 0.00000 -0.07666 -0.07629 -1.76161 D64 1.92826 -0.00066 0.00000 -0.05782 -0.05754 1.87072 D65 1.84966 0.00035 0.00000 -0.06326 -0.06349 1.78616 D66 0.07268 -0.00039 0.00000 -0.06276 -0.06275 0.00992 D67 -2.59693 0.00007 0.00000 -0.04392 -0.04401 -2.64094 D68 -1.81055 -0.00022 0.00000 -0.04013 -0.04028 -1.85083 D69 2.69566 -0.00096 0.00000 -0.03963 -0.03954 2.65612 D70 0.02605 -0.00050 0.00000 -0.02079 -0.02079 0.00526 D71 1.18898 -0.00079 0.00000 0.02468 0.02544 1.21441 D72 -1.99658 0.00018 0.00000 0.04343 0.04442 -1.95217 D73 -0.46564 -0.00082 0.00000 0.03083 0.03079 -0.43485 D74 2.63198 0.00015 0.00000 0.04959 0.04977 2.68175 D75 -3.12907 -0.00015 0.00000 0.01400 0.01364 -3.11543 D76 -0.03145 0.00082 0.00000 0.03275 0.03262 0.00117 D77 -1.18842 -0.00022 0.00000 -0.00247 -0.00320 -1.19162 D78 1.93148 0.00055 0.00000 0.01335 0.01240 1.94388 D79 -3.13264 -0.00070 0.00000 -0.01321 -0.01292 3.13763 D80 -0.01274 0.00007 0.00000 0.00261 0.00268 -0.01006 D81 0.45088 -0.00020 0.00000 0.00204 0.00215 0.45303 D82 -2.71241 0.00057 0.00000 0.01787 0.01775 -2.69466 D83 3.11741 0.00102 0.00000 0.03056 0.03015 -3.13563 D84 -0.00718 0.00047 0.00000 0.01828 0.01795 0.01077 D85 3.12985 0.00004 0.00000 -0.01602 -0.01557 3.11428 D86 0.02363 -0.00083 0.00000 -0.03161 -0.03112 -0.00749 Item Value Threshold Converged? Maximum Force 0.007496 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.172038 0.001800 NO RMS Displacement 0.044066 0.001200 NO Predicted change in Energy=-9.440472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.727761 -1.310739 0.099067 2 6 0 -1.549266 1.396015 0.017973 3 1 0 -1.326624 2.466942 -0.118906 4 1 0 -1.654174 -2.408236 0.023197 5 6 0 -1.187082 0.814495 1.340619 6 1 0 -0.153778 1.141096 1.633269 7 1 0 -1.888432 1.252753 2.105158 8 6 0 -1.285966 -0.704325 1.388159 9 1 0 -0.301337 -1.141945 1.702760 10 1 0 -2.032713 -1.001875 2.176530 11 8 0 -0.204452 2.063758 -3.013489 12 8 0 -0.479937 -2.361981 -2.839393 13 6 0 -2.600220 -0.617597 -0.736135 14 1 0 -3.226090 -1.155229 -1.464675 15 6 0 -2.509058 0.775483 -0.778420 16 1 0 -3.065261 1.346731 -1.537030 17 6 0 0.172768 0.602511 -1.017573 18 1 0 0.807754 1.236575 -0.393595 19 6 0 0.088170 -0.803771 -0.962047 20 1 0 0.639097 -1.457525 -0.281431 21 6 0 -0.281142 -1.272163 -2.327530 22 6 0 -0.151646 1.001638 -2.415506 23 8 0 -0.425358 -0.153777 -3.173564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713844 0.000000 3 H 3.805167 1.102357 0.000000 4 H 1.102575 3.805701 4.888235 0.000000 5 C 2.520001 1.489541 2.209132 3.512801 0.000000 6 H 3.292825 2.149779 2.490693 4.176276 1.122510 7 H 3.259096 2.119410 2.595447 4.218090 1.126269 8 C 1.491536 2.521540 3.511386 2.214049 1.522778 9 H 2.152907 3.291971 4.170581 2.500918 2.177923 10 H 2.122320 3.262355 4.219038 2.599612 2.170954 11 O 4.836910 3.382923 3.130565 5.596596 4.635134 12 O 3.361060 4.840510 5.606820 3.094414 5.297410 13 C 1.392548 2.393286 3.393730 2.162863 2.891497 14 H 2.171280 3.393940 4.305716 2.500941 3.988363 15 C 2.394312 1.393019 2.166597 3.392563 2.497893 16 H 3.395271 2.172258 2.507749 4.304097 3.477311 17 C 2.918805 2.160417 2.555754 3.672263 2.730420 18 H 3.627721 2.397989 2.478876 4.418082 2.676755 19 C 2.163466 2.912163 3.661979 2.565302 3.089874 20 H 2.401737 3.608499 4.392256 2.501148 3.335873 21 C 2.825344 3.772094 4.466762 2.949881 4.316270 22 C 3.762220 2.833848 2.966827 4.453325 3.900721 23 O 3.707416 3.721684 4.124486 4.100227 4.679276 6 7 8 9 10 6 H 0.000000 7 H 1.801158 0.000000 8 C 2.178878 2.169610 0.000000 9 H 2.288861 2.900927 1.122488 0.000000 10 H 2.901354 2.260367 1.125920 1.800483 0.000000 11 O 4.737746 5.449226 5.310976 5.703413 6.298963 12 O 5.690575 6.284803 4.611909 4.706542 5.424065 13 C 3.833035 3.475313 2.499482 3.392346 2.992215 14 H 4.930463 4.509036 3.479376 4.311264 3.834845 15 C 3.390761 2.987973 2.894798 3.834947 3.481040 16 H 4.309270 3.828745 3.991172 4.932446 4.513605 17 C 2.724641 3.797737 3.102140 3.266208 4.200058 18 H 2.245404 3.676064 3.365324 3.358890 4.436716 19 C 3.252186 4.188555 2.724263 2.714272 3.793158 20 H 3.323787 4.407927 2.657199 2.218337 3.658928 21 C 4.639825 5.348580 3.890817 4.032444 4.840208 22 C 4.051177 4.849318 4.320285 4.645155 5.351567 23 O 4.985589 5.655424 4.674727 4.976986 5.650342 11 12 13 14 15 11 O 0.000000 12 O 4.437720 0.000000 13 C 4.256255 3.458637 0.000000 14 H 4.678782 3.299615 1.100696 0.000000 15 C 3.459247 4.267157 1.396700 2.170883 0.000000 16 H 3.298224 4.704742 2.171700 2.508169 1.100534 17 C 2.502243 3.540236 3.042587 3.852504 2.698018 18 H 2.927906 4.537585 3.894814 4.810388 3.370747 19 C 3.537903 2.505033 2.704281 3.370530 3.045218 20 H 4.535984 2.934868 3.377189 4.053531 3.891555 21 C 3.406580 1.220338 2.887753 3.070978 3.399442 22 C 1.220029 3.406081 3.381970 3.874063 2.878991 23 O 2.234252 2.234013 3.299426 3.430351 3.307876 16 17 18 19 20 16 H 0.000000 17 C 3.362815 0.000000 18 H 4.039780 1.092974 0.000000 19 C 3.859973 1.409918 2.236951 0.000000 20 H 4.812759 2.236765 2.701704 1.092773 0.000000 21 C 3.903180 2.331615 3.349562 1.490076 2.251160 22 C 3.062672 1.489551 2.250281 2.330141 3.350677 23 O 3.449471 2.361785 3.343930 2.361570 3.346231 21 22 23 21 C 0.000000 22 C 2.279184 0.000000 23 O 1.409738 1.408742 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 1.299537 1.353541 -0.308613 2 6 0 1.307291 -1.360227 -0.289858 3 1 0 1.161585 -2.446735 -0.173837 4 1 0 1.145879 2.441304 -0.214636 5 6 0 2.404827 -0.755807 0.515638 6 1 0 2.358491 -1.133618 1.571640 7 1 0 3.379380 -1.124127 0.087770 8 6 0 2.401978 0.766944 0.506989 9 1 0 2.351996 1.155198 1.559006 10 1 0 3.375080 1.136213 0.077562 11 8 0 -1.958015 -2.212999 -0.055918 12 8 0 -1.936936 2.224671 -0.057418 13 6 0 0.835225 0.685482 -1.438790 14 1 0 0.325498 1.234088 -2.245475 15 6 0 0.838930 -0.711186 -1.429984 16 1 0 0.336487 -1.274016 -2.231201 17 6 0 -0.276967 -0.708415 1.026451 18 1 0 0.136253 -1.357414 1.802751 19 6 0 -0.271040 0.701489 1.028812 20 1 0 0.155234 1.344223 1.802980 21 6 0 -1.462050 1.143372 0.249991 22 6 0 -1.467538 -1.135783 0.239901 23 8 0 -2.153429 0.006881 -0.216636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587719 0.8594173 0.6516249 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 468.7551557348 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.014497 0.001900 0.006343 Ang= -1.83 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) = -0.514607182242E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000490242 -0.000188092 0.000717765 2 6 0.000215898 0.000409189 -0.000835054 3 1 -0.000322118 0.000158826 -0.000065905 4 1 0.000327774 0.000108132 0.000276160 5 6 -0.000056296 -0.000038207 0.000741667 6 1 0.000037322 -0.000131863 0.000069168 7 1 0.000044822 -0.000016366 0.000033743 8 6 -0.000359260 -0.000319922 -0.000931961 9 1 -0.000081848 -0.000080626 -0.000006365 10 1 -0.000095481 0.000081477 -0.000055997 11 8 -0.000626325 0.001231714 -0.000569893 12 8 0.000583482 -0.000539004 -0.000088381 13 6 -0.000259461 -0.000336024 -0.000199667 14 1 -0.000236102 -0.000038915 0.000137758 15 6 -0.000063734 0.000664003 0.000302249 16 1 -0.000083226 0.000045068 -0.000000715 17 6 -0.000530694 -0.001979395 -0.000022642 18 1 -0.000088292 -0.000149129 0.000076853 19 6 0.000449689 0.000966087 -0.001311276 20 1 0.000122177 0.000105900 -0.000068413 21 6 -0.001307842 0.001225505 0.000765491 22 6 0.001625667 -0.000934394 0.000219441 23 8 0.000213606 -0.000243964 0.000815975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979395 RMS 0.000573756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378729 RMS 0.000250951 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 19 20 21 22 23 24 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05461 0.00085 0.00425 0.00864 0.01102 Eigenvalues --- 0.01307 0.01457 0.01900 0.02121 0.02572 Eigenvalues --- 0.02877 0.03044 0.03121 0.03296 0.03617 Eigenvalues --- 0.04058 0.04191 0.04605 0.04806 0.04989 Eigenvalues --- 0.05932 0.06205 0.06798 0.07181 0.07426 Eigenvalues --- 0.07561 0.07677 0.08400 0.10197 0.10885 Eigenvalues --- 0.11147 0.11324 0.12063 0.13432 0.13934 Eigenvalues --- 0.15784 0.16350 0.17826 0.25232 0.28071 Eigenvalues --- 0.29229 0.32136 0.32142 0.32547 0.33256 Eigenvalues --- 0.33326 0.33762 0.36214 0.36536 0.37408 Eigenvalues --- 0.39008 0.40487 0.40880 0.41125 0.43613 Eigenvalues --- 0.47818 0.49861 0.51642 0.67647 0.74852 Eigenvalues --- 0.95623 1.17428 1.29483 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D82 D67 1 -0.50093 -0.48619 -0.18741 0.15428 0.15186 D81 D36 D13 D37 D12 1 0.15009 -0.14614 0.14612 -0.14589 0.14476 RFO step: Lambda0=2.574607846D-07 Lambda=-7.50967137D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01381664 RMS(Int)= 0.00007491 Iteration 2 RMS(Cart)= 0.00010629 RMS(Int)= 0.00002710 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08356 -0.00010 0.00000 -0.00041 -0.00041 2.08315 R2 2.81859 -0.00097 0.00000 -0.00188 -0.00188 2.81672 R3 2.63153 0.00044 0.00000 0.00062 0.00063 2.63217 R4 4.08836 0.00030 0.00000 -0.00509 -0.00509 4.08327 R5 2.08315 0.00010 0.00000 0.00011 0.00011 2.08326 R6 2.81482 0.00060 0.00000 0.00166 0.00165 2.81648 R7 2.63242 -0.00011 0.00000 0.00002 0.00002 2.63245 R8 4.08260 0.00041 0.00000 0.00227 0.00226 4.08485 R9 2.12124 0.00001 0.00000 -0.00030 -0.00030 2.12094 R10 2.12834 -0.00001 0.00000 -0.00017 -0.00017 2.12817 R11 2.87763 -0.00006 0.00000 0.00070 0.00069 2.87833 R12 2.12119 -0.00004 0.00000 -0.00005 -0.00005 2.12114 R13 2.12768 0.00000 0.00000 0.00030 0.00030 2.12798 R14 2.30552 0.00138 0.00000 0.00081 0.00081 2.30633 R15 2.30611 0.00042 0.00000 0.00046 0.00046 2.30657 R16 2.08001 0.00006 0.00000 -0.00020 -0.00020 2.07981 R17 2.63938 0.00059 0.00000 0.00070 0.00072 2.64010 R18 2.07971 0.00007 0.00000 0.00012 0.00012 2.07983 R19 2.06542 -0.00009 0.00000 -0.00028 -0.00028 2.06514 R20 2.66436 -0.00116 0.00000 -0.00270 -0.00273 2.66163 R21 2.81484 -0.00015 0.00000 -0.00095 -0.00096 2.81389 R22 2.06504 -0.00004 0.00000 0.00031 0.00031 2.06536 R23 2.81584 -0.00098 0.00000 -0.00038 -0.00039 2.81545 R24 2.66402 -0.00056 0.00000 -0.00254 -0.00252 2.66149 R25 2.66214 -0.00030 0.00000 -0.00047 -0.00046 2.66168 A1 2.03130 -0.00018 0.00000 -0.00309 -0.00309 2.02821 A2 2.08978 0.00019 0.00000 0.00469 0.00470 2.09448 A3 1.71478 0.00003 0.00000 -0.00544 -0.00539 1.70938 A4 2.09620 -0.00005 0.00000 -0.00105 -0.00104 2.09516 A5 1.65089 0.00001 0.00000 0.00356 0.00353 1.65442 A6 1.68612 0.00007 0.00000 0.00027 0.00025 1.68637 A7 2.02686 0.00011 0.00000 0.00344 0.00344 2.03030 A8 2.09546 -0.00007 0.00000 -0.00261 -0.00262 2.09284 A9 1.70754 0.00022 0.00000 0.00279 0.00284 1.71038 A10 2.09586 -0.00010 0.00000 -0.00293 -0.00293 2.09293 A11 1.65933 -0.00020 0.00000 -0.00458 -0.00459 1.65474 A12 1.68258 0.00013 0.00000 0.00709 0.00705 1.68962 A13 1.91956 0.00018 0.00000 0.00236 0.00237 1.92193 A14 1.87490 0.00006 0.00000 -0.00007 -0.00007 1.87483 A15 1.98375 -0.00019 0.00000 -0.00238 -0.00241 1.98135 A16 1.85776 -0.00003 0.00000 0.00028 0.00028 1.85803 A17 1.91967 -0.00013 0.00000 -0.00025 -0.00025 1.91941 A18 1.90338 0.00013 0.00000 0.00021 0.00023 1.90361 A19 1.97988 0.00037 0.00000 0.00229 0.00227 1.98215 A20 1.92149 -0.00016 0.00000 -0.00145 -0.00145 1.92004 A21 1.87682 -0.00012 0.00000 -0.00073 -0.00073 1.87609 A22 1.91840 -0.00013 0.00000 0.00101 0.00100 1.91939 A23 1.90553 -0.00006 0.00000 -0.00223 -0.00221 1.90332 A24 1.85720 0.00008 0.00000 0.00098 0.00098 1.85818 A25 2.10610 0.00006 0.00000 0.00060 0.00061 2.10671 A26 2.06431 -0.00011 0.00000 -0.00096 -0.00098 2.06334 A27 2.09932 0.00004 0.00000 0.00077 0.00077 2.10009 A28 2.06232 -0.00011 0.00000 0.00071 0.00068 2.06300 A29 2.10723 0.00006 0.00000 0.00005 0.00006 2.10729 A30 2.10088 0.00004 0.00000 -0.00072 -0.00071 2.10017 A31 1.54715 -0.00007 0.00000 0.00142 0.00147 1.54862 A32 1.87511 0.00023 0.00000 0.00326 0.00314 1.87825 A33 1.74958 -0.00005 0.00000 -0.00909 -0.00903 1.74055 A34 2.20310 -0.00012 0.00000 -0.00084 -0.00083 2.20227 A35 2.10235 -0.00010 0.00000 0.00170 0.00168 2.10403 A36 1.86623 0.00017 0.00000 0.00098 0.00098 1.86720 A37 1.87906 0.00008 0.00000 -0.00196 -0.00209 1.87698 A38 1.54829 0.00000 0.00000 -0.00366 -0.00362 1.54467 A39 1.73936 -0.00014 0.00000 0.00726 0.00732 1.74668 A40 2.20308 -0.00016 0.00000 -0.00055 -0.00054 2.20254 A41 1.86744 0.00018 0.00000 -0.00030 -0.00031 1.86713 A42 2.10326 0.00001 0.00000 0.00052 0.00052 2.10377 A43 2.35388 -0.00031 0.00000 -0.00142 -0.00143 2.35245 A44 2.02650 0.00032 0.00000 0.00156 0.00155 2.02805 A45 1.90280 0.00000 0.00000 -0.00009 -0.00011 1.90268 A46 2.34996 0.00027 0.00000 0.00137 0.00137 2.35133 A47 2.02847 0.00017 0.00000 0.00002 0.00002 2.02849 A48 1.90452 -0.00043 0.00000 -0.00122 -0.00125 1.90327 A49 1.88373 0.00009 0.00000 0.00069 0.00069 1.88443 D1 2.96800 -0.00011 0.00000 0.00130 0.00128 2.96928 D2 0.81013 -0.00009 0.00000 -0.00058 -0.00058 0.80955 D3 -1.20632 -0.00003 0.00000 -0.00058 -0.00058 -1.20689 D4 -0.55642 -0.00019 0.00000 0.00389 0.00388 -0.55254 D5 -2.71429 -0.00016 0.00000 0.00201 0.00203 -2.71227 D6 1.55245 -0.00011 0.00000 0.00201 0.00203 1.55447 D7 1.19534 -0.00011 0.00000 0.00615 0.00611 1.20144 D8 -0.96254 -0.00009 0.00000 0.00428 0.00425 -0.95829 D9 -2.97898 -0.00003 0.00000 0.00428 0.00425 -2.97473 D10 0.01173 0.00004 0.00000 0.00557 0.00557 0.01730 D11 -2.95481 0.00002 0.00000 0.00285 0.00287 -2.95194 D12 -2.73425 0.00020 0.00000 0.00464 0.00463 -2.72962 D13 0.58240 0.00018 0.00000 0.00192 0.00193 0.58433 D14 1.81719 0.00017 0.00000 0.00052 0.00055 1.81774 D15 -1.14935 0.00014 0.00000 -0.00220 -0.00215 -1.15150 D16 3.11167 0.00025 0.00000 0.02471 0.02469 3.13636 D17 -0.94060 0.00009 0.00000 0.02228 0.02229 -0.91831 D18 1.16684 0.00009 0.00000 0.02268 0.02268 1.18952 D19 -1.12033 0.00007 0.00000 0.02137 0.02135 -1.09898 D20 1.11059 -0.00009 0.00000 0.01894 0.01894 1.12953 D21 -3.06516 -0.00009 0.00000 0.01934 0.01934 -3.04582 D22 0.99246 0.00003 0.00000 0.02100 0.02098 1.01344 D23 -3.05981 -0.00013 0.00000 0.01857 0.01857 -3.04124 D24 -0.95237 -0.00013 0.00000 0.01897 0.01897 -0.93340 D25 -0.80186 -0.00015 0.00000 0.00493 0.00492 -0.79694 D26 1.21318 -0.00006 0.00000 0.00645 0.00644 1.21962 D27 -2.96275 0.00002 0.00000 0.00518 0.00518 -2.95757 D28 2.71883 0.00003 0.00000 0.01132 0.01130 2.73013 D29 -1.54932 0.00012 0.00000 0.01284 0.01282 -1.53650 D30 0.55793 0.00020 0.00000 0.01157 0.01156 0.56950 D31 0.96619 0.00001 0.00000 0.00635 0.00638 0.97258 D32 2.98123 0.00010 0.00000 0.00787 0.00791 2.98914 D33 -1.19470 0.00019 0.00000 0.00660 0.00665 -1.18805 D34 2.95294 0.00004 0.00000 -0.00077 -0.00082 2.95212 D35 -0.01830 0.00009 0.00000 -0.00094 -0.00095 -0.01925 D36 -0.58266 -0.00011 0.00000 -0.00611 -0.00612 -0.58878 D37 2.72928 -0.00006 0.00000 -0.00627 -0.00626 2.72303 D38 1.15678 -0.00028 0.00000 -0.00782 -0.00788 1.14891 D39 -1.81446 -0.00023 0.00000 -0.00798 -0.00801 -1.82247 D40 0.91132 0.00009 0.00000 0.02433 0.02432 0.93564 D41 3.14098 -0.00002 0.00000 0.02466 0.02467 -3.11754 D42 -1.19577 0.00021 0.00000 0.02305 0.02303 -1.17273 D43 -1.13582 -0.00002 0.00000 0.02125 0.02125 -1.11457 D44 1.09384 -0.00013 0.00000 0.02158 0.02159 1.11543 D45 3.04028 0.00010 0.00000 0.01997 0.01996 3.06024 D46 3.03397 0.00010 0.00000 0.02388 0.02390 3.05787 D47 -1.01956 -0.00001 0.00000 0.02421 0.02424 -0.99532 D48 0.92688 0.00022 0.00000 0.02260 0.02261 0.94949 D49 -0.00081 0.00002 0.00000 -0.01009 -0.01009 -0.01090 D50 2.15876 -0.00002 0.00000 -0.00956 -0.00957 2.14918 D51 -2.09341 -0.00003 0.00000 -0.00909 -0.00910 -2.10251 D52 -2.16164 0.00003 0.00000 -0.01126 -0.01125 -2.17290 D53 -0.00208 -0.00001 0.00000 -0.01074 -0.01074 -0.01282 D54 2.02894 -0.00002 0.00000 -0.01026 -0.01026 2.01868 D55 2.09037 0.00007 0.00000 -0.01158 -0.01158 2.07880 D56 -2.03325 0.00003 0.00000 -0.01105 -0.01106 -2.04431 D57 -0.00223 0.00002 0.00000 -0.01058 -0.01058 -0.01282 D58 0.00009 0.00002 0.00000 -0.00102 -0.00102 -0.00093 D59 2.97198 -0.00003 0.00000 -0.00078 -0.00081 2.97117 D60 -2.96716 -0.00001 0.00000 -0.00371 -0.00369 -2.97085 D61 0.00473 -0.00005 0.00000 -0.00347 -0.00348 0.00125 D62 0.01463 -0.00010 0.00000 -0.02488 -0.02488 -0.01025 D63 -1.76161 -0.00008 0.00000 -0.01815 -0.01813 -1.77973 D64 1.87072 -0.00015 0.00000 -0.01763 -0.01762 1.85310 D65 1.78616 -0.00007 0.00000 -0.02075 -0.02078 1.76539 D66 0.00992 -0.00005 0.00000 -0.01403 -0.01402 -0.00410 D67 -2.64094 -0.00012 0.00000 -0.01350 -0.01352 -2.65446 D68 -1.85083 -0.00021 0.00000 -0.01639 -0.01641 -1.86724 D69 2.65612 -0.00019 0.00000 -0.00967 -0.00966 2.64646 D70 0.00526 -0.00026 0.00000 -0.00915 -0.00915 -0.00389 D71 1.21441 -0.00041 0.00000 -0.00145 -0.00138 1.21303 D72 -1.95217 -0.00003 0.00000 0.00764 0.00773 -1.94444 D73 -0.43485 -0.00027 0.00000 0.00198 0.00197 -0.43288 D74 2.68175 0.00011 0.00000 0.01107 0.01108 2.69283 D75 -3.11543 -0.00013 0.00000 -0.00122 -0.00126 -3.11669 D76 0.00117 0.00025 0.00000 0.00787 0.00785 0.00902 D77 -1.19162 -0.00019 0.00000 -0.00267 -0.00273 -1.19435 D78 1.94388 0.00028 0.00000 0.00827 0.00818 1.95206 D79 3.13763 -0.00028 0.00000 -0.00332 -0.00329 3.13434 D80 -0.01006 0.00019 0.00000 0.00761 0.00763 -0.00243 D81 0.45303 -0.00028 0.00000 -0.00249 -0.00248 0.45055 D82 -2.69466 0.00019 0.00000 0.00844 0.00844 -2.68622 D83 -3.13563 0.00033 0.00000 0.00597 0.00595 -3.12968 D84 0.01077 -0.00004 0.00000 -0.00265 -0.00268 0.00810 D85 3.11428 0.00017 0.00000 0.00416 0.00419 3.11848 D86 -0.00749 -0.00013 0.00000 -0.00308 -0.00304 -0.01053 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.049914 0.001800 NO RMS Displacement 0.013818 0.001200 NO Predicted change in Energy=-3.793202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.723624 -1.312516 0.105413 2 6 0 -1.551470 1.394293 0.007967 3 1 0 -1.332984 2.464784 -0.139112 4 1 0 -1.642428 -2.409814 0.038065 5 6 0 -1.191150 0.822550 1.336357 6 1 0 -0.162029 1.156954 1.634277 7 1 0 -1.900354 1.258683 2.094707 8 6 0 -1.279854 -0.697119 1.388406 9 1 0 -0.291412 -1.128444 1.699625 10 1 0 -2.021952 -0.995074 2.181227 11 8 0 -0.178039 2.076660 -2.992987 12 8 0 -0.499912 -2.347753 -2.859902 13 6 0 -2.602007 -0.626482 -0.730007 14 1 0 -3.232338 -1.169709 -1.450343 15 6 0 -2.513139 0.766847 -0.780729 16 1 0 -3.073667 1.332221 -1.540647 17 6 0 0.178289 0.591675 -1.010019 18 1 0 0.811643 1.214409 -0.373358 19 6 0 0.083389 -0.812997 -0.968888 20 1 0 0.632405 -1.477603 -0.297027 21 6 0 -0.294114 -1.263827 -2.337815 22 6 0 -0.135028 1.008107 -2.404892 23 8 0 -0.422731 -0.137010 -3.172883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714028 0.000000 3 H 3.805310 1.102415 0.000000 4 H 1.102357 3.805314 4.887622 0.000000 5 C 2.521360 1.490417 2.212252 3.512462 0.000000 6 H 3.297618 2.152153 2.495288 4.178673 1.122351 7 H 3.255700 2.120046 2.601257 4.213570 1.126178 8 C 1.490542 2.520594 3.511946 2.210928 1.523145 9 H 2.150959 3.288412 4.168587 2.495583 2.178960 10 H 2.121030 3.263968 4.222471 2.595895 2.169745 11 O 4.845145 3.370113 3.103086 5.608935 4.619784 12 O 3.370799 4.830462 5.590816 3.115671 5.304453 13 C 1.392884 2.394110 3.393449 2.165872 2.891379 14 H 2.171863 3.395010 4.305393 2.506199 3.987636 15 C 2.394228 1.393032 2.165047 3.394073 2.496560 16 H 3.395109 2.172359 2.505389 4.306228 3.475743 17 C 2.913316 2.161611 2.559485 3.663663 2.726563 18 H 3.611392 2.400432 2.493539 4.396217 2.662303 19 C 2.160773 2.915329 3.665854 2.557777 3.100583 20 H 2.395847 3.620790 4.407960 2.481162 3.359166 21 C 2.831119 3.761548 4.451526 2.962439 4.319396 22 C 3.769690 2.824418 2.948010 4.463460 3.891885 23 O 3.717709 3.706312 4.098982 4.118675 4.673806 6 7 8 9 10 6 H 0.000000 7 H 1.801144 0.000000 8 C 2.178893 2.170033 0.000000 9 H 2.289990 2.905711 1.122459 0.000000 10 H 2.896496 2.258692 1.126078 1.801248 0.000000 11 O 4.717805 5.433239 5.301363 5.683850 6.293493 12 O 5.709184 6.286157 4.623961 4.724349 5.436849 13 C 3.837183 3.467732 2.498149 3.390269 2.991255 14 H 4.935082 4.498738 3.477647 4.309646 3.831949 15 C 3.392956 2.980862 2.892980 3.831495 3.481208 16 H 4.311438 3.820716 3.989403 4.929014 4.513839 17 C 2.725373 3.795389 3.088626 3.243701 4.188422 18 H 2.232026 3.667184 3.336482 3.317070 4.408739 19 C 3.273745 4.196750 2.725563 2.713106 3.793262 20 H 3.361838 4.429731 2.665815 2.227548 3.663357 21 C 4.653509 5.346991 3.895839 4.039711 4.845554 22 C 4.042001 4.839996 4.313645 4.629942 5.348429 23 O 4.985087 5.646134 4.674798 4.974085 5.653341 11 12 13 14 15 11 O 0.000000 12 O 4.438101 0.000000 13 C 4.278280 3.452251 0.000000 14 H 4.716716 3.292537 1.100590 0.000000 15 C 3.473095 4.251679 1.397080 2.171607 0.000000 16 H 3.323876 4.680477 2.171662 2.508582 1.100598 17 C 2.502861 3.538681 3.048337 3.863773 2.706852 18 H 2.930086 4.537849 3.894751 4.816399 3.379414 19 C 3.537716 2.504326 2.702445 3.369435 3.045204 20 H 4.534072 2.933876 3.372432 4.044895 3.894351 21 C 3.406108 1.220583 2.884030 3.070770 3.387067 22 C 1.220455 3.406167 3.400457 3.904789 2.889901 23 O 2.234406 2.234122 3.310056 3.453622 3.302902 16 17 18 19 20 16 H 0.000000 17 C 3.377158 0.000000 18 H 4.058581 1.092827 0.000000 19 C 3.859517 1.408474 2.235036 0.000000 20 H 4.814216 2.235283 2.699052 1.092940 0.000000 21 C 3.885982 2.330042 3.350141 1.489872 2.251434 22 C 3.080190 1.489045 2.250750 2.329427 3.348254 23 O 3.442426 2.360125 3.344750 2.360235 3.343808 21 22 23 21 C 0.000000 22 C 2.278484 0.000000 23 O 1.408402 1.408501 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 1.308417 1.357978 -0.284956 2 6 0 1.295302 -1.355896 -0.310792 3 1 0 1.138175 -2.442888 -0.215518 4 1 0 1.163194 2.444438 -0.167882 5 6 0 2.400043 -0.773885 0.502936 6 1 0 2.358105 -1.171783 1.551549 7 1 0 3.370743 -1.137162 0.062428 8 6 0 2.402276 0.749113 0.524038 9 1 0 2.347953 1.117971 1.582767 10 1 0 3.379565 1.121089 0.106196 11 8 0 -1.952590 -2.218104 -0.054941 12 8 0 -1.942492 2.219984 -0.059527 13 6 0 0.845031 0.712582 -1.429012 14 1 0 0.346741 1.278556 -2.230685 15 6 0 0.837668 -0.684416 -1.442261 16 1 0 0.334548 -1.229878 -2.255068 17 6 0 -0.275204 -0.706774 1.025139 18 1 0 0.147191 -1.354596 1.797267 19 6 0 -0.275460 0.701691 1.030172 20 1 0 0.143480 1.344431 1.808563 21 6 0 -1.463951 1.139354 0.245531 22 6 0 -1.465902 -1.139127 0.242474 23 8 0 -2.152294 0.001383 -0.217936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582373 0.8595653 0.6518689 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 468.7663541430 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003985 0.000466 0.000247 Ang= -0.46 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) = -0.514947581407E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-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 0.000300415 -0.000109996 0.000041185 2 6 0.000118898 0.000210206 -0.000039797 3 1 0.000020095 0.000007878 0.000128585 4 1 -0.000182795 -0.000059955 0.000020764 5 6 -0.000149539 -0.000112553 0.000020387 6 1 0.000000697 -0.000033482 -0.000009316 7 1 0.000048717 -0.000003387 0.000030468 8 6 -0.000185819 0.000101020 0.000047069 9 1 -0.000014693 0.000055855 0.000104284 10 1 0.000019002 -0.000023315 -0.000001396 11 8 -0.000267136 0.000372688 -0.000145015 12 8 0.000234039 -0.000093281 0.000038068 13 6 -0.000108028 -0.000052019 -0.000055871 14 1 -0.000138728 -0.000027936 0.000043256 15 6 -0.000102884 0.000046637 0.000005109 16 1 -0.000025758 0.000018408 0.000000050 17 6 -0.000156370 -0.000100658 -0.000100351 18 1 0.000076795 -0.000005392 -0.000021043 19 6 -0.000006163 -0.000217088 -0.000229636 20 1 0.000145575 0.000031187 -0.000119504 21 6 -0.000179510 -0.000276677 0.000546608 22 6 0.000670729 0.000254842 0.000112601 23 8 -0.000117538 0.000017017 -0.000416502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000670729 RMS 0.000169390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495207 RMS 0.000097746 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 18 19 20 21 22 24 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05298 0.00114 0.00415 0.00892 0.01152 Eigenvalues --- 0.01336 0.01487 0.01878 0.02131 0.02564 Eigenvalues --- 0.02854 0.03051 0.03149 0.03319 0.03616 Eigenvalues --- 0.04062 0.04188 0.04593 0.04808 0.05001 Eigenvalues --- 0.05894 0.06199 0.06791 0.07050 0.07316 Eigenvalues --- 0.07470 0.07679 0.08325 0.10191 0.10866 Eigenvalues --- 0.11129 0.11322 0.12047 0.13431 0.13903 Eigenvalues --- 0.15778 0.16378 0.17809 0.25094 0.28135 Eigenvalues --- 0.29226 0.32136 0.32142 0.32545 0.33258 Eigenvalues --- 0.33371 0.33746 0.36107 0.36511 0.37395 Eigenvalues --- 0.38915 0.40472 0.40878 0.41124 0.43467 Eigenvalues --- 0.47793 0.49720 0.51646 0.67640 0.74843 Eigenvalues --- 0.95472 1.17428 1.29229 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D82 D81 1 -0.50353 -0.46926 -0.19923 0.17072 0.16883 D67 D12 D13 D4 D36 1 0.14990 0.14754 0.14531 -0.13981 -0.13766 RFO step: Lambda0=1.527368724D-08 Lambda=-8.76058089D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412691 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08315 0.00004 0.00000 0.00000 0.00000 2.08316 R2 2.81672 0.00007 0.00000 -0.00027 -0.00027 2.81645 R3 2.63217 0.00019 0.00000 0.00008 0.00008 2.63225 R4 4.08327 0.00033 0.00000 0.00462 0.00462 4.08789 R5 2.08326 -0.00001 0.00000 -0.00005 -0.00005 2.08321 R6 2.81648 0.00004 0.00000 0.00022 0.00023 2.81670 R7 2.63245 0.00014 0.00000 0.00014 0.00014 2.63259 R8 4.08485 0.00021 0.00000 -0.00110 -0.00110 4.08375 R9 2.12094 -0.00001 0.00000 -0.00001 -0.00001 2.12093 R10 2.12817 -0.00001 0.00000 -0.00003 -0.00003 2.12814 R11 2.87833 -0.00011 0.00000 -0.00021 -0.00021 2.87812 R12 2.12114 -0.00001 0.00000 -0.00005 -0.00005 2.12109 R13 2.12798 -0.00001 0.00000 0.00009 0.00009 2.12806 R14 2.30633 0.00041 0.00000 0.00011 0.00011 2.30643 R15 2.30657 0.00003 0.00000 0.00007 0.00007 2.30663 R16 2.07981 0.00006 0.00000 0.00004 0.00004 2.07985 R17 2.64010 0.00016 0.00000 0.00044 0.00044 2.64054 R18 2.07983 0.00002 0.00000 0.00003 0.00003 2.07986 R19 2.06514 0.00003 0.00000 0.00020 0.00020 2.06534 R20 2.66163 0.00022 0.00000 -0.00003 -0.00003 2.66160 R21 2.81389 0.00017 0.00000 0.00057 0.00057 2.81446 R22 2.06536 -0.00002 0.00000 -0.00010 -0.00010 2.06525 R23 2.81545 -0.00031 0.00000 -0.00147 -0.00147 2.81398 R24 2.66149 0.00050 0.00000 0.00156 0.00156 2.66305 R25 2.66168 0.00043 0.00000 -0.00016 -0.00016 2.66153 A1 2.02821 0.00003 0.00000 0.00072 0.00072 2.02893 A2 2.09448 0.00000 0.00000 -0.00006 -0.00006 2.09442 A3 1.70938 0.00005 0.00000 0.00029 0.00029 1.70967 A4 2.09516 -0.00008 0.00000 -0.00100 -0.00101 2.09416 A5 1.65442 0.00006 0.00000 0.00087 0.00086 1.65529 A6 1.68637 0.00002 0.00000 -0.00024 -0.00024 1.68613 A7 2.03030 -0.00002 0.00000 -0.00101 -0.00101 2.02929 A8 2.09284 0.00008 0.00000 0.00104 0.00104 2.09388 A9 1.71038 -0.00002 0.00000 -0.00063 -0.00062 1.70975 A10 2.09293 -0.00009 0.00000 -0.00020 -0.00021 2.09273 A11 1.65474 0.00007 0.00000 0.00156 0.00156 1.65630 A12 1.68962 0.00003 0.00000 -0.00048 -0.00048 1.68915 A13 1.92193 0.00000 0.00000 -0.00019 -0.00019 1.92175 A14 1.87483 -0.00002 0.00000 -0.00003 -0.00003 1.87480 A15 1.98135 0.00008 0.00000 0.00035 0.00034 1.98169 A16 1.85803 0.00001 0.00000 0.00014 0.00014 1.85817 A17 1.91941 -0.00006 0.00000 0.00003 0.00004 1.91945 A18 1.90361 -0.00001 0.00000 -0.00032 -0.00031 1.90329 A19 1.98215 0.00003 0.00000 0.00000 0.00000 1.98215 A20 1.92004 0.00006 0.00000 0.00088 0.00088 1.92092 A21 1.87609 -0.00001 0.00000 -0.00033 -0.00032 1.87576 A22 1.91939 -0.00008 0.00000 -0.00015 -0.00014 1.91925 A23 1.90332 0.00002 0.00000 -0.00004 -0.00004 1.90328 A24 1.85818 -0.00002 0.00000 -0.00041 -0.00041 1.85776 A25 2.10671 0.00003 0.00000 0.00025 0.00025 2.10695 A26 2.06334 -0.00004 0.00000 0.00001 0.00001 2.06334 A27 2.10009 0.00001 0.00000 -0.00009 -0.00009 2.09999 A28 2.06300 0.00000 0.00000 0.00001 0.00001 2.06301 A29 2.10729 0.00000 0.00000 0.00007 0.00007 2.10736 A30 2.10017 0.00000 0.00000 0.00000 0.00000 2.10016 A31 1.54862 0.00000 0.00000 0.00080 0.00080 1.54942 A32 1.87825 0.00000 0.00000 -0.00042 -0.00043 1.87782 A33 1.74055 0.00004 0.00000 0.00185 0.00185 1.74240 A34 2.20227 -0.00006 0.00000 -0.00007 -0.00007 2.20220 A35 2.10403 -0.00007 0.00000 -0.00081 -0.00082 2.10321 A36 1.86720 0.00011 0.00000 -0.00020 -0.00020 1.86700 A37 1.87698 -0.00003 0.00000 0.00035 0.00035 1.87732 A38 1.54467 0.00007 0.00000 0.00045 0.00045 1.54512 A39 1.74668 0.00002 0.00000 -0.00251 -0.00251 1.74417 A40 2.20254 -0.00005 0.00000 0.00047 0.00047 2.20301 A41 1.86713 0.00009 0.00000 0.00055 0.00055 1.86768 A42 2.10377 -0.00007 0.00000 -0.00031 -0.00032 2.10346 A43 2.35245 -0.00015 0.00000 -0.00024 -0.00024 2.35221 A44 2.02805 0.00013 0.00000 0.00025 0.00025 2.02830 A45 1.90268 0.00001 0.00000 -0.00002 -0.00002 1.90266 A46 2.35133 0.00012 0.00000 0.00035 0.00035 2.35169 A47 2.02849 0.00008 0.00000 -0.00035 -0.00035 2.02813 A48 1.90327 -0.00020 0.00000 0.00001 0.00001 1.90328 A49 1.88443 -0.00002 0.00000 -0.00033 -0.00033 1.88410 D1 2.96928 0.00004 0.00000 -0.00405 -0.00405 2.96523 D2 0.80955 0.00008 0.00000 -0.00454 -0.00454 0.80501 D3 -1.20689 0.00008 0.00000 -0.00433 -0.00433 -1.21122 D4 -0.55254 -0.00010 0.00000 -0.00501 -0.00501 -0.55755 D5 -2.71227 -0.00006 0.00000 -0.00550 -0.00550 -2.71776 D6 1.55447 -0.00006 0.00000 -0.00529 -0.00529 1.54919 D7 1.20144 -0.00005 0.00000 -0.00496 -0.00496 1.19649 D8 -0.95829 -0.00001 0.00000 -0.00544 -0.00544 -0.96373 D9 -2.97473 -0.00001 0.00000 -0.00523 -0.00523 -2.97997 D10 0.01730 -0.00002 0.00000 0.00121 0.00121 0.01851 D11 -2.95194 -0.00006 0.00000 0.00018 0.00018 -2.95176 D12 -2.72962 0.00012 0.00000 0.00205 0.00204 -2.72757 D13 0.58433 0.00008 0.00000 0.00101 0.00101 0.58534 D14 1.81774 0.00005 0.00000 0.00138 0.00139 1.81913 D15 -1.15150 0.00001 0.00000 0.00035 0.00036 -1.15115 D16 3.13636 0.00001 0.00000 -0.00480 -0.00480 3.13156 D17 -0.91831 -0.00003 0.00000 -0.00406 -0.00406 -0.92237 D18 1.18952 -0.00008 0.00000 -0.00448 -0.00448 1.18504 D19 -1.09898 0.00006 0.00000 -0.00384 -0.00384 -1.10282 D20 1.12953 0.00003 0.00000 -0.00310 -0.00310 1.12644 D21 -3.04582 -0.00003 0.00000 -0.00352 -0.00352 -3.04934 D22 1.01344 0.00000 0.00000 -0.00475 -0.00475 1.00869 D23 -3.04124 -0.00004 0.00000 -0.00400 -0.00400 -3.04524 D24 -0.93340 -0.00010 0.00000 -0.00443 -0.00443 -0.93783 D25 -0.79694 -0.00003 0.00000 -0.00357 -0.00357 -0.80051 D26 1.21962 -0.00003 0.00000 -0.00352 -0.00352 1.21610 D27 -2.95757 0.00000 0.00000 -0.00373 -0.00373 -2.96129 D28 2.73013 0.00004 0.00000 -0.00331 -0.00332 2.72681 D29 -1.53650 0.00004 0.00000 -0.00327 -0.00327 -1.53976 D30 0.56950 0.00007 0.00000 -0.00347 -0.00347 0.56603 D31 0.97258 -0.00002 0.00000 -0.00365 -0.00365 0.96892 D32 2.98914 -0.00002 0.00000 -0.00361 -0.00360 2.98553 D33 -1.18805 0.00001 0.00000 -0.00381 -0.00381 -1.19186 D34 2.95212 0.00004 0.00000 0.00020 0.00020 2.95232 D35 -0.01925 0.00002 0.00000 -0.00032 -0.00032 -0.01958 D36 -0.58878 -0.00005 0.00000 -0.00053 -0.00053 -0.58931 D37 2.72303 -0.00008 0.00000 -0.00105 -0.00105 2.72198 D38 1.14891 0.00003 0.00000 0.00097 0.00096 1.14987 D39 -1.82247 0.00001 0.00000 0.00044 0.00044 -1.82203 D40 0.93564 -0.00005 0.00000 -0.00606 -0.00605 0.92959 D41 -3.11754 -0.00012 0.00000 -0.00592 -0.00592 -3.12346 D42 -1.17273 0.00002 0.00000 -0.00552 -0.00552 -1.17825 D43 -1.11457 -0.00004 0.00000 -0.00523 -0.00523 -1.11980 D44 1.11543 -0.00011 0.00000 -0.00509 -0.00509 1.11034 D45 3.06024 0.00003 0.00000 -0.00469 -0.00469 3.05554 D46 3.05787 0.00003 0.00000 -0.00524 -0.00523 3.05263 D47 -0.99532 -0.00003 0.00000 -0.00510 -0.00510 -1.00041 D48 0.94949 0.00011 0.00000 -0.00470 -0.00470 0.94479 D49 -0.01090 0.00001 0.00000 0.00580 0.00580 -0.00510 D50 2.14918 0.00005 0.00000 0.00685 0.00684 2.15603 D51 -2.10251 -0.00001 0.00000 0.00624 0.00624 -2.09627 D52 -2.17290 0.00000 0.00000 0.00577 0.00577 -2.16713 D53 -0.01282 0.00004 0.00000 0.00681 0.00681 -0.00600 D54 2.01868 -0.00002 0.00000 0.00621 0.00621 2.02489 D55 2.07880 0.00004 0.00000 0.00576 0.00576 2.08456 D56 -2.04431 0.00007 0.00000 0.00681 0.00681 -2.03750 D57 -0.01282 0.00002 0.00000 0.00621 0.00621 -0.00661 D58 -0.00093 0.00000 0.00000 0.00180 0.00180 0.00087 D59 2.97117 0.00002 0.00000 0.00232 0.00232 2.97349 D60 -2.97085 -0.00005 0.00000 0.00074 0.00074 -2.97011 D61 0.00125 -0.00003 0.00000 0.00126 0.00126 0.00251 D62 -0.01025 0.00002 0.00000 0.00559 0.00559 -0.00466 D63 -1.77973 -0.00002 0.00000 0.00449 0.00450 -1.77524 D64 1.85310 0.00007 0.00000 0.00314 0.00314 1.85623 D65 1.76539 -0.00002 0.00000 0.00627 0.00627 1.77166 D66 -0.00410 -0.00006 0.00000 0.00517 0.00518 0.00107 D67 -2.65446 0.00003 0.00000 0.00382 0.00382 -2.65064 D68 -1.86724 -0.00007 0.00000 0.00377 0.00377 -1.86347 D69 2.64646 -0.00011 0.00000 0.00267 0.00267 2.64913 D70 -0.00389 -0.00002 0.00000 0.00132 0.00132 -0.00258 D71 1.21303 -0.00014 0.00000 -0.00207 -0.00206 1.21097 D72 -1.94444 -0.00001 0.00000 -0.00112 -0.00112 -1.94556 D73 -0.43288 -0.00014 0.00000 -0.00395 -0.00395 -0.43683 D74 2.69283 -0.00002 0.00000 -0.00300 -0.00300 2.68983 D75 -3.11669 -0.00009 0.00000 -0.00186 -0.00186 -3.11855 D76 0.00902 0.00003 0.00000 -0.00091 -0.00091 0.00811 D77 -1.19435 -0.00012 0.00000 -0.00338 -0.00338 -1.19773 D78 1.95206 0.00000 0.00000 -0.00176 -0.00177 1.95030 D79 3.13434 -0.00012 0.00000 -0.00293 -0.00293 3.13141 D80 -0.00243 0.00000 0.00000 -0.00131 -0.00131 -0.00375 D81 0.45055 -0.00004 0.00000 -0.00444 -0.00444 0.44611 D82 -2.68622 0.00008 0.00000 -0.00282 -0.00282 -2.68905 D83 -3.12968 0.00011 0.00000 0.00202 0.00202 -3.12767 D84 0.00810 0.00002 0.00000 0.00074 0.00074 0.00883 D85 3.11848 0.00007 0.00000 0.00084 0.00084 3.11932 D86 -0.01053 -0.00003 0.00000 0.00009 0.00009 -0.01045 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.016312 0.001800 NO RMS Displacement 0.004127 0.001200 NO Predicted change in Energy=-4.377628D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724133 -1.312657 0.104159 2 6 0 -1.549827 1.394434 0.009753 3 1 0 -1.330529 2.465098 -0.134632 4 1 0 -1.643021 -2.409844 0.034897 5 6 0 -1.189302 0.820349 1.337211 6 1 0 -0.158469 1.150924 1.633464 7 1 0 -1.895689 1.258438 2.097040 8 6 0 -1.283445 -0.698897 1.388830 9 1 0 -0.298027 -1.133421 1.705056 10 1 0 -2.030125 -0.994276 2.178369 11 8 0 -0.186671 2.074476 -2.998504 12 8 0 -0.491911 -2.351321 -2.855045 13 6 0 -2.601538 -0.625022 -0.731042 14 1 0 -3.232061 -1.166766 -1.452356 15 6 0 -2.512315 0.768603 -0.779359 16 1 0 -3.073668 1.335523 -1.537540 17 6 0 0.177850 0.594496 -1.012631 18 1 0 0.812673 1.219647 -0.379634 19 6 0 0.085941 -0.810269 -0.968567 20 1 0 0.635449 -1.472611 -0.294961 21 6 0 -0.290862 -1.265263 -2.335464 22 6 0 -0.138737 1.007306 -2.408166 23 8 0 -0.424091 -0.140112 -3.173443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714339 0.000000 3 H 3.805704 1.102389 0.000000 4 H 1.102359 3.805503 4.887889 0.000000 5 C 2.521147 1.490536 2.211666 3.512269 0.000000 6 H 3.295347 2.152118 2.495385 4.175929 1.122347 7 H 3.257535 2.120114 2.599191 4.215752 1.126163 8 C 1.490399 2.520882 3.511982 2.211282 1.523036 9 H 2.151459 3.291065 4.171314 2.495535 2.178738 10 H 2.120695 3.261828 4.219796 2.597721 2.169653 11 O 4.843860 3.371981 3.108498 5.606390 4.623476 12 O 3.369581 4.832901 5.594804 3.111309 5.302910 13 C 1.392925 2.394384 3.394114 2.165873 2.891571 14 H 2.172066 3.395205 4.306119 2.506435 3.987879 15 C 2.394468 1.393106 2.165730 3.394291 2.496579 16 H 3.395479 2.172482 2.506517 4.306633 3.475692 17 C 2.915818 2.161027 2.558368 3.665917 2.727979 18 H 3.616905 2.400745 2.490882 4.401758 2.667377 19 C 2.163216 2.914372 3.664679 2.560252 3.098673 20 H 2.398439 3.617765 4.404126 2.485686 3.354306 21 C 2.829888 3.762847 4.454230 2.959225 4.318045 22 C 3.769281 2.826194 2.952031 4.461876 3.894417 23 O 3.715864 3.708753 4.104038 4.114720 4.674830 6 7 8 9 10 6 H 0.000000 7 H 1.801220 0.000000 8 C 2.178819 2.169692 0.000000 9 H 2.289724 2.902957 1.122434 0.000000 10 H 2.898603 2.258187 1.126123 1.800985 0.000000 11 O 4.723227 5.436104 5.305017 5.694426 6.294091 12 O 5.702948 6.286819 4.622500 4.723917 5.435341 13 C 3.835813 3.470402 2.497335 3.391048 2.987898 14 H 4.933654 4.501746 3.476830 4.310327 3.828390 15 C 3.392414 2.982253 2.892182 3.833155 3.476838 16 H 4.311349 3.821485 3.988409 4.930953 4.508318 17 C 2.724801 3.796108 3.094392 3.255454 4.193070 18 H 2.236158 3.670237 3.346936 3.334144 4.418861 19 C 3.267504 4.195754 2.728542 2.720316 3.796683 20 H 3.351427 4.425715 2.667571 2.233046 3.667622 21 C 4.648427 5.347113 3.895683 4.042676 4.844910 22 C 4.044229 4.842192 4.317251 4.639685 5.349765 23 O 4.984344 5.647967 4.676009 4.980191 5.652507 11 12 13 14 15 11 O 0.000000 12 O 4.438630 0.000000 13 C 4.273202 3.455723 0.000000 14 H 4.708570 3.298353 1.100609 0.000000 15 C 3.469659 4.257280 1.397314 2.171776 0.000000 16 H 3.318918 4.689787 2.171884 2.508743 1.100616 17 C 2.503379 3.538490 3.048199 3.863017 2.705867 18 H 2.930512 4.536674 3.896553 4.817216 3.379166 19 C 3.537898 2.503508 2.704307 3.371985 3.046239 20 H 4.535069 2.932081 3.374412 4.048548 3.894367 21 C 3.406514 1.220618 2.885012 3.072496 3.390121 22 C 1.220512 3.406583 3.397444 3.899848 2.888574 23 O 2.234138 2.235044 3.307829 3.449762 3.304252 16 17 18 19 20 16 H 0.000000 17 C 3.375947 0.000000 18 H 4.056824 1.092931 0.000000 19 C 3.861513 1.408458 2.235070 0.000000 20 H 4.815305 2.235481 2.699412 1.092886 0.000000 21 C 3.891628 2.329867 3.349303 1.489096 2.250488 22 C 3.078885 1.489348 2.250602 2.329486 3.348878 23 O 3.445857 2.360316 3.344233 2.360238 3.344224 21 22 23 21 C 0.000000 22 C 2.278814 0.000000 23 O 1.409228 1.408419 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 1.307404 1.356691 -0.290752 2 6 0 1.296729 -1.357596 -0.303786 3 1 0 1.141997 -2.444402 -0.202939 4 1 0 1.160308 2.443390 -0.178307 5 6 0 2.400385 -0.770253 0.507798 6 1 0 2.356205 -1.160720 1.559105 7 1 0 3.371665 -1.137115 0.071598 8 6 0 2.403877 0.752744 0.518126 9 1 0 2.355122 1.128952 1.574510 10 1 0 3.379658 1.120953 0.093359 11 8 0 -1.954676 -2.216405 -0.056662 12 8 0 -1.940798 2.222203 -0.058054 13 6 0 0.843996 0.705476 -1.431546 14 1 0 0.344829 1.267012 -2.235816 15 6 0 0.838937 -0.691811 -1.438643 16 1 0 0.337822 -1.241683 -2.249740 17 6 0 -0.277106 -0.706484 1.026301 18 1 0 0.141571 -1.354094 1.800775 19 6 0 -0.275729 0.701969 1.030056 20 1 0 0.144778 1.345310 1.807028 21 6 0 -1.462823 1.140847 0.245455 22 6 0 -1.467522 -1.137959 0.242148 23 8 0 -2.152381 0.003033 -0.219098 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2581480 0.8592838 0.6516295 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 468.7274868898 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001097 0.000041 0.000155 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) = -0.515000844800E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 0.000072894 -0.000011579 -0.000075653 2 6 -0.000002804 0.000103637 0.000032989 3 1 -0.000053518 0.000017807 0.000045268 4 1 -0.000108735 -0.000019051 0.000019107 5 6 -0.000107581 -0.000050655 -0.000053008 6 1 0.000010631 -0.000029350 -0.000020605 7 1 0.000054863 0.000026044 0.000031720 8 6 -0.000037628 0.000046501 0.000058981 9 1 0.000009944 0.000027105 0.000014200 10 1 0.000004754 -0.000033244 -0.000006540 11 8 -0.000194034 0.000308901 -0.000025956 12 8 0.000168388 0.000102239 -0.000002987 13 6 -0.000011547 0.000026513 0.000041377 14 1 -0.000088298 -0.000012870 0.000035278 15 6 -0.000030149 -0.000008742 0.000060865 16 1 0.000023571 -0.000001751 -0.000018125 17 6 -0.000028592 -0.000161376 -0.000155204 18 1 -0.000046324 -0.000028680 0.000038948 19 6 0.000064243 -0.000000892 0.000084238 20 1 0.000086246 0.000067079 -0.000011707 21 6 -0.000263030 -0.000069881 -0.000127182 22 6 0.000522309 0.000193890 0.000065147 23 8 -0.000045606 -0.000491646 -0.000031150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000522309 RMS 0.000119865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389213 RMS 0.000059304 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 18 19 20 21 22 23 24 30 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05309 0.00086 0.00391 0.00874 0.01200 Eigenvalues --- 0.01348 0.01515 0.01890 0.02115 0.02532 Eigenvalues --- 0.02842 0.03053 0.03139 0.03296 0.03616 Eigenvalues --- 0.04068 0.04183 0.04591 0.04790 0.04990 Eigenvalues --- 0.05830 0.06204 0.06780 0.06961 0.07265 Eigenvalues --- 0.07457 0.07682 0.08307 0.10195 0.10852 Eigenvalues --- 0.11121 0.11322 0.12009 0.13438 0.13941 Eigenvalues --- 0.15771 0.16401 0.17780 0.24972 0.28188 Eigenvalues --- 0.29228 0.32136 0.32142 0.32545 0.33266 Eigenvalues --- 0.33378 0.33760 0.36124 0.36502 0.37408 Eigenvalues --- 0.38864 0.40470 0.40878 0.41125 0.43343 Eigenvalues --- 0.47785 0.49703 0.51668 0.67636 0.74829 Eigenvalues --- 0.95357 1.17440 1.29006 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D81 D82 1 -0.50369 -0.46449 -0.20380 0.17290 0.17008 D67 D12 D13 D4 D36 1 0.15085 0.14909 0.14583 -0.13882 -0.13652 RFO step: Lambda0=8.958821150D-10 Lambda=-5.58093750D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00612352 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00002333 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 0.00001 0.00000 -0.00009 -0.00009 2.08306 R2 2.81645 0.00002 0.00000 0.00028 0.00028 2.81672 R3 2.63225 0.00004 0.00000 -0.00023 -0.00023 2.63201 R4 4.08789 0.00018 0.00000 0.00192 0.00192 4.08981 R5 2.08321 0.00000 0.00000 0.00012 0.00012 2.08333 R6 2.81670 -0.00004 0.00000 0.00002 0.00002 2.81673 R7 2.63259 0.00001 0.00000 -0.00011 -0.00010 2.63248 R8 4.08375 0.00015 0.00000 -0.00015 -0.00015 4.08360 R9 2.12093 0.00000 0.00000 0.00013 0.00013 2.12106 R10 2.12814 0.00000 0.00000 -0.00011 -0.00011 2.12803 R11 2.87812 -0.00007 0.00000 0.00003 0.00003 2.87815 R12 2.12109 0.00000 0.00000 -0.00013 -0.00013 2.12096 R13 2.12806 0.00000 0.00000 0.00010 0.00010 2.12816 R14 2.30643 0.00029 0.00000 -0.00015 -0.00015 2.30628 R15 2.30663 -0.00012 0.00000 -0.00008 -0.00008 2.30655 R16 2.07985 0.00003 0.00000 0.00000 0.00000 2.07985 R17 2.64054 0.00004 0.00000 -0.00013 -0.00013 2.64041 R18 2.07986 0.00000 0.00000 0.00000 0.00000 2.07986 R19 2.06534 -0.00002 0.00000 0.00005 0.00005 2.06539 R20 2.66160 0.00002 0.00000 -0.00016 -0.00017 2.66143 R21 2.81446 0.00004 0.00000 -0.00032 -0.00032 2.81414 R22 2.06525 0.00000 0.00000 -0.00010 -0.00010 2.06515 R23 2.81398 0.00009 0.00000 0.00037 0.00037 2.81435 R24 2.66305 -0.00013 0.00000 -0.00050 -0.00050 2.66255 R25 2.66153 0.00039 0.00000 0.00093 0.00093 2.66246 A1 2.02893 0.00000 0.00000 0.00050 0.00051 2.02944 A2 2.09442 0.00001 0.00000 0.00029 0.00029 2.09471 A3 1.70967 0.00002 0.00000 -0.00043 -0.00042 1.70925 A4 2.09416 -0.00003 0.00000 -0.00111 -0.00111 2.09304 A5 1.65529 -0.00003 0.00000 -0.00004 -0.00005 1.65524 A6 1.68613 0.00007 0.00000 0.00125 0.00125 1.68738 A7 2.02929 -0.00001 0.00000 -0.00007 -0.00006 2.02923 A8 2.09388 0.00002 0.00000 -0.00124 -0.00123 2.09265 A9 1.70975 0.00001 0.00000 0.00247 0.00248 1.71223 A10 2.09273 -0.00003 0.00000 0.00110 0.00109 2.09382 A11 1.65630 -0.00003 0.00000 -0.00113 -0.00113 1.65517 A12 1.68915 0.00005 0.00000 -0.00076 -0.00076 1.68839 A13 1.92175 -0.00001 0.00000 -0.00042 -0.00042 1.92133 A14 1.87480 0.00000 0.00000 0.00091 0.00091 1.87571 A15 1.98169 0.00004 0.00000 0.00024 0.00022 1.98191 A16 1.85817 0.00000 0.00000 -0.00046 -0.00046 1.85771 A17 1.91945 -0.00003 0.00000 -0.00054 -0.00053 1.91892 A18 1.90329 0.00000 0.00000 0.00027 0.00027 1.90357 A19 1.98215 0.00001 0.00000 -0.00012 -0.00014 1.98201 A20 1.92092 0.00001 0.00000 0.00056 0.00057 1.92149 A21 1.87576 -0.00001 0.00000 -0.00081 -0.00080 1.87496 A22 1.91925 -0.00001 0.00000 0.00023 0.00024 1.91949 A23 1.90328 0.00001 0.00000 -0.00007 -0.00006 1.90322 A24 1.85776 0.00000 0.00000 0.00019 0.00019 1.85795 A25 2.10695 0.00001 0.00000 0.00021 0.00021 2.10717 A26 2.06334 -0.00002 0.00000 -0.00018 -0.00019 2.06316 A27 2.09999 0.00000 0.00000 0.00005 0.00005 2.10005 A28 2.06301 0.00001 0.00000 0.00047 0.00047 2.06348 A29 2.10736 0.00000 0.00000 -0.00035 -0.00035 2.10702 A30 2.10016 0.00000 0.00000 -0.00009 -0.00009 2.10008 A31 1.54942 -0.00005 0.00000 -0.00079 -0.00078 1.54864 A32 1.87782 0.00001 0.00000 -0.00074 -0.00075 1.87707 A33 1.74240 0.00005 0.00000 0.00290 0.00291 1.74531 A34 2.20220 -0.00002 0.00000 -0.00030 -0.00030 2.20190 A35 2.10321 -0.00004 0.00000 -0.00056 -0.00056 2.10265 A36 1.86700 0.00005 0.00000 0.00029 0.00029 1.86729 A37 1.87732 -0.00003 0.00000 0.00077 0.00076 1.87808 A38 1.54512 0.00003 0.00000 0.00018 0.00019 1.54531 A39 1.74417 0.00004 0.00000 -0.00229 -0.00228 1.74189 A40 2.20301 -0.00003 0.00000 -0.00044 -0.00044 2.20257 A41 1.86768 0.00002 0.00000 -0.00010 -0.00010 1.86758 A42 2.10346 -0.00001 0.00000 0.00116 0.00116 2.10461 A43 2.35221 0.00001 0.00000 0.00019 0.00019 2.35240 A44 2.02830 -0.00002 0.00000 -0.00025 -0.00025 2.02805 A45 1.90266 0.00001 0.00000 0.00006 0.00006 1.90272 A46 2.35169 -0.00002 0.00000 -0.00005 -0.00005 2.35164 A47 2.02813 0.00015 0.00000 0.00033 0.00033 2.02846 A48 1.90328 -0.00013 0.00000 -0.00025 -0.00026 1.90302 A49 1.88410 0.00004 0.00000 0.00000 0.00001 1.88410 D1 2.96523 0.00003 0.00000 -0.00741 -0.00741 2.95782 D2 0.80501 0.00004 0.00000 -0.00805 -0.00805 0.79696 D3 -1.21122 0.00005 0.00000 -0.00813 -0.00813 -1.21935 D4 -0.55755 -0.00003 0.00000 -0.00822 -0.00822 -0.56576 D5 -2.71776 -0.00002 0.00000 -0.00886 -0.00886 -2.72663 D6 1.54919 -0.00002 0.00000 -0.00894 -0.00894 1.54025 D7 1.19649 0.00003 0.00000 -0.00700 -0.00700 1.18949 D8 -0.96373 0.00003 0.00000 -0.00764 -0.00765 -0.97138 D9 -2.97997 0.00004 0.00000 -0.00772 -0.00772 -2.98769 D10 0.01851 -0.00002 0.00000 0.00097 0.00097 0.01947 D11 -2.95176 -0.00004 0.00000 0.00044 0.00044 -2.95132 D12 -2.72757 0.00005 0.00000 0.00178 0.00177 -2.72580 D13 0.58534 0.00003 0.00000 0.00125 0.00125 0.58659 D14 1.81913 0.00005 0.00000 0.00131 0.00131 1.82044 D15 -1.15115 0.00003 0.00000 0.00078 0.00079 -1.15036 D16 3.13156 0.00000 0.00000 -0.00680 -0.00680 3.12476 D17 -0.92237 -0.00004 0.00000 -0.00704 -0.00704 -0.92941 D18 1.18504 -0.00004 0.00000 -0.00600 -0.00599 1.17905 D19 -1.10282 -0.00001 0.00000 -0.00637 -0.00636 -1.10918 D20 1.12644 -0.00004 0.00000 -0.00660 -0.00660 1.11984 D21 -3.04934 -0.00004 0.00000 -0.00556 -0.00556 -3.05489 D22 1.00869 -0.00003 0.00000 -0.00730 -0.00730 1.00139 D23 -3.04524 -0.00007 0.00000 -0.00753 -0.00754 -3.05277 D24 -0.93783 -0.00007 0.00000 -0.00649 -0.00649 -0.94432 D25 -0.80051 -0.00002 0.00000 -0.01063 -0.01063 -0.81114 D26 1.21610 -0.00003 0.00000 -0.01089 -0.01089 1.20521 D27 -2.96129 -0.00001 0.00000 -0.00977 -0.00977 -2.97106 D28 2.72681 0.00001 0.00000 -0.00978 -0.00978 2.71703 D29 -1.53976 0.00000 0.00000 -0.01004 -0.01004 -1.54980 D30 0.56603 0.00002 0.00000 -0.00892 -0.00892 0.55710 D31 0.96892 -0.00003 0.00000 -0.00843 -0.00843 0.96050 D32 2.98553 -0.00004 0.00000 -0.00869 -0.00868 2.97685 D33 -1.19186 -0.00002 0.00000 -0.00757 -0.00757 -1.19943 D34 2.95232 0.00003 0.00000 0.00251 0.00251 2.95483 D35 -0.01958 0.00003 0.00000 0.00226 0.00226 -0.01732 D36 -0.58931 0.00000 0.00000 0.00192 0.00192 -0.58739 D37 2.72198 -0.00001 0.00000 0.00166 0.00167 2.72364 D38 1.14987 -0.00001 0.00000 0.00038 0.00037 1.15024 D39 -1.82203 -0.00002 0.00000 0.00012 0.00012 -1.82191 D40 0.92959 0.00000 0.00000 -0.00509 -0.00509 0.92450 D41 -3.12346 -0.00004 0.00000 -0.00587 -0.00587 -3.12933 D42 -1.17825 0.00005 0.00000 -0.00459 -0.00460 -1.18285 D43 -1.11980 0.00001 0.00000 -0.00521 -0.00521 -1.12501 D44 1.11034 -0.00002 0.00000 -0.00599 -0.00600 1.10434 D45 3.05554 0.00006 0.00000 -0.00472 -0.00472 3.05082 D46 3.05263 0.00004 0.00000 -0.00599 -0.00598 3.04665 D47 -1.00041 0.00000 0.00000 -0.00677 -0.00677 -1.00718 D48 0.94479 0.00008 0.00000 -0.00549 -0.00549 0.93930 D49 -0.00510 0.00000 0.00000 0.01121 0.01121 0.00612 D50 2.15603 0.00001 0.00000 0.01204 0.01204 2.16807 D51 -2.09627 0.00000 0.00000 0.01236 0.01237 -2.08390 D52 -2.16713 0.00000 0.00000 0.01200 0.01201 -2.15512 D53 -0.00600 0.00001 0.00000 0.01283 0.01283 0.00683 D54 2.02489 0.00000 0.00000 0.01316 0.01316 2.03805 D55 2.08456 0.00002 0.00000 0.01271 0.01271 2.09727 D56 -2.03750 0.00003 0.00000 0.01354 0.01353 -2.02397 D57 -0.00661 0.00002 0.00000 0.01386 0.01386 0.00725 D58 0.00087 -0.00002 0.00000 0.00179 0.00179 0.00266 D59 2.97349 -0.00001 0.00000 0.00201 0.00201 2.97551 D60 -2.97011 -0.00004 0.00000 0.00124 0.00125 -2.96887 D61 0.00251 -0.00004 0.00000 0.00147 0.00147 0.00399 D62 -0.00466 0.00002 0.00000 0.00820 0.00820 0.00354 D63 -1.77524 0.00002 0.00000 0.00753 0.00754 -1.76770 D64 1.85623 0.00006 0.00000 0.00589 0.00589 1.86213 D65 1.77166 -0.00005 0.00000 0.00641 0.00641 1.77806 D66 0.00107 -0.00005 0.00000 0.00575 0.00575 0.00682 D67 -2.65064 -0.00001 0.00000 0.00410 0.00410 -2.64654 D68 -1.86347 -0.00006 0.00000 0.00511 0.00511 -1.85836 D69 2.64913 -0.00006 0.00000 0.00444 0.00445 2.65358 D70 -0.00258 -0.00002 0.00000 0.00280 0.00280 0.00022 D71 1.21097 -0.00013 0.00000 -0.00493 -0.00492 1.20605 D72 -1.94556 -0.00002 0.00000 -0.00263 -0.00262 -1.94818 D73 -0.43683 -0.00008 0.00000 -0.00563 -0.00563 -0.44246 D74 2.68983 0.00002 0.00000 -0.00333 -0.00333 2.68650 D75 -3.11855 -0.00008 0.00000 -0.00449 -0.00449 -3.12304 D76 0.00811 0.00002 0.00000 -0.00219 -0.00219 0.00592 D77 -1.19773 -0.00009 0.00000 -0.00353 -0.00354 -1.20127 D78 1.95030 0.00000 0.00000 -0.00266 -0.00267 1.94762 D79 3.13141 -0.00008 0.00000 -0.00342 -0.00342 3.12799 D80 -0.00375 0.00001 0.00000 -0.00256 -0.00255 -0.00630 D81 0.44611 -0.00003 0.00000 -0.00444 -0.00444 0.44167 D82 -2.68905 0.00006 0.00000 -0.00358 -0.00358 -2.69262 D83 -3.12767 0.00008 0.00000 0.00186 0.00185 -3.12581 D84 0.00883 0.00001 0.00000 0.00118 0.00117 0.01001 D85 3.11932 0.00006 0.00000 0.00239 0.00240 3.12172 D86 -0.01045 -0.00002 0.00000 0.00058 0.00058 -0.00987 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.024508 0.001800 NO RMS Displacement 0.006124 0.001200 NO Predicted change in Energy=-2.803015D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.725258 -1.312400 0.101337 2 6 0 -1.549551 1.394982 0.012346 3 1 0 -1.333251 2.466726 -0.129007 4 1 0 -1.643473 -2.409311 0.029326 5 6 0 -1.184775 0.817571 1.337211 6 1 0 -0.149767 1.141100 1.626882 7 1 0 -1.882719 1.259678 2.102406 8 6 0 -1.287840 -0.701126 1.388479 9 1 0 -0.307020 -1.141383 1.710759 10 1 0 -2.041299 -0.992061 2.173287 11 8 0 -0.197967 2.071137 -3.003820 12 8 0 -0.479597 -2.355996 -2.849668 13 6 0 -2.601939 -0.622796 -0.732792 14 1 0 -3.232259 -1.162608 -1.455731 15 6 0 -2.512606 0.770879 -0.777343 16 1 0 -3.074797 1.339886 -1.533335 17 6 0 0.176286 0.597814 -1.015131 18 1 0 0.811144 1.226386 -0.385523 19 6 0 0.088154 -0.806949 -0.966352 20 1 0 0.637466 -1.464931 -0.288418 21 6 0 -0.285188 -1.267622 -2.332510 22 6 0 -0.142887 1.005567 -2.411385 23 8 0 -0.423360 -0.145708 -3.173577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714537 0.000000 3 H 3.806379 1.102452 0.000000 4 H 1.102310 3.805490 4.888460 0.000000 5 C 2.521167 1.490547 2.211685 3.511942 0.000000 6 H 3.290763 2.151877 2.498212 4.169983 1.122418 7 H 3.262614 2.120768 2.595783 4.220945 1.126103 8 C 1.490545 2.521092 3.512850 2.211712 1.523054 9 H 2.151949 3.295700 4.178079 2.494186 2.178875 10 H 2.120253 3.257216 4.214867 2.600660 2.169661 11 O 4.839725 3.373606 3.116072 5.600346 4.624907 12 O 3.368857 4.837951 5.602622 3.105810 5.300827 13 C 1.392802 2.394615 3.394005 2.165899 2.892736 14 H 2.172085 3.395295 4.305635 2.506771 3.989214 15 C 2.394170 1.393051 2.164974 3.394071 2.497329 16 H 3.395296 2.172221 2.504973 4.306631 3.476353 17 C 2.917411 2.160948 2.560615 3.666771 2.726590 18 H 3.621575 2.399917 2.490516 4.406307 2.668077 19 C 2.164233 2.913491 3.665854 2.560756 3.092865 20 H 2.399508 3.612839 4.400803 2.489076 3.342611 21 C 2.828325 3.766487 4.460854 2.954093 4.315569 22 C 3.767047 2.829279 2.959932 4.457602 3.895233 23 O 3.712300 3.713777 4.113650 4.107452 4.674918 6 7 8 9 10 6 H 0.000000 7 H 1.800919 0.000000 8 C 2.178495 2.169867 0.000000 9 H 2.289431 2.898501 1.122363 0.000000 10 H 2.902900 2.258428 1.126174 1.801097 0.000000 11 O 4.723419 5.437867 5.307123 5.706087 6.291541 12 O 5.690164 6.290063 4.621011 4.722559 5.434088 13 C 3.833085 3.478409 2.496555 3.392127 2.982611 14 H 4.930652 4.510994 3.476099 4.310932 3.823251 15 C 3.391219 2.988082 2.890958 3.835624 3.469338 16 H 4.310718 3.827022 3.986972 4.933704 4.499460 17 C 2.716929 3.794285 3.099718 3.269384 4.196593 18 H 2.231680 3.667124 3.356802 3.354254 4.427804 19 C 3.252132 4.191964 2.729430 2.726708 3.798180 20 H 3.328589 4.414846 2.664993 2.234602 3.668703 21 C 4.636493 5.348629 3.895124 4.045299 4.843766 22 C 4.040546 4.844161 4.320033 4.650635 5.349177 23 O 4.977462 5.651622 4.676341 4.986145 5.650044 11 12 13 14 15 11 O 0.000000 12 O 4.438760 0.000000 13 C 4.265433 3.462584 0.000000 14 H 4.696872 3.308230 1.100609 0.000000 15 C 3.464884 4.266733 1.397246 2.171747 0.000000 16 H 3.312583 4.703971 2.171770 2.508643 1.100614 17 C 2.503124 3.538460 3.047644 3.861527 2.704927 18 H 2.930424 4.535580 3.897333 4.816819 3.377621 19 C 3.537869 2.503751 2.706485 3.375074 3.047822 20 H 4.535982 2.932887 3.376449 4.053244 3.893694 21 C 3.406696 1.220576 2.888293 3.076523 3.396384 22 C 1.220431 3.406695 3.393549 3.893388 2.888033 23 O 2.234730 2.234604 3.306244 3.446011 3.308627 16 17 18 19 20 16 H 0.000000 17 C 3.374722 0.000000 18 H 4.053504 1.092957 0.000000 19 C 3.864535 1.408370 2.234845 0.000000 20 H 4.816401 2.235110 2.698663 1.092831 0.000000 21 C 3.901243 2.329870 3.348549 1.489292 2.251340 22 C 3.078772 1.489180 2.250123 2.329531 3.349522 23 O 3.453621 2.360357 3.343634 2.360239 3.345122 21 22 23 21 C 0.000000 22 C 2.279004 0.000000 23 O 1.408963 1.408913 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 1.303328 1.356072 -0.299285 2 6 0 1.301424 -1.358462 -0.295611 3 1 0 1.152203 -2.445771 -0.191240 4 1 0 1.151746 2.442689 -0.192636 5 6 0 2.399877 -0.762421 0.516710 6 1 0 2.347966 -1.141130 1.572032 7 1 0 3.374347 -1.134358 0.092234 8 6 0 2.403703 0.760617 0.510856 9 1 0 2.360926 1.148247 1.563287 10 1 0 3.377085 1.124014 0.076417 11 8 0 -1.952602 -2.216597 -0.058667 12 8 0 -1.943230 2.222152 -0.056447 13 6 0 0.842188 0.696470 -1.436023 14 1 0 0.340961 1.251218 -2.243716 15 6 0 0.842762 -0.700775 -1.434763 16 1 0 0.345220 -1.257422 -2.243433 17 6 0 -0.277923 -0.705890 1.027080 18 1 0 0.138427 -1.352500 1.803676 19 6 0 -0.275483 0.702477 1.028899 20 1 0 0.148139 1.346146 1.803826 21 6 0 -1.463699 1.141087 0.245475 22 6 0 -1.467489 -1.137911 0.242254 23 8 0 -2.152812 0.003354 -0.219136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579418 0.8590707 0.6515298 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 468.7033695660 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001564 0.000112 -0.000517 Ang= 0.19 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) = -0.515018135231E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000107437 0.000019242 0.000098128 2 6 -0.000216262 0.000145324 0.000062440 3 1 0.000091431 -0.000039192 0.000046514 4 1 -0.000097617 -0.000027784 0.000034374 5 6 -0.000018887 -0.000070983 -0.000028403 6 1 0.000003388 0.000011728 -0.000000799 7 1 -0.000001963 0.000006671 -0.000008667 8 6 -0.000128819 0.000013287 -0.000050689 9 1 0.000021130 0.000040582 -0.000016292 10 1 0.000036706 -0.000040655 0.000014074 11 8 -0.000117650 0.000291423 -0.000151313 12 8 0.000109474 -0.000062452 0.000014642 13 6 0.000016225 -0.000115279 -0.000001404 14 1 -0.000072885 -0.000010139 0.000022897 15 6 -0.000038732 0.000123926 0.000082536 16 1 0.000016944 0.000003993 -0.000038048 17 6 0.000133951 -0.000215863 -0.000010616 18 1 -0.000070325 0.000006607 0.000072568 19 6 0.000020650 -0.000002191 -0.000173885 20 1 0.000074866 0.000014517 -0.000062712 21 6 -0.000172031 -0.000006538 0.000147962 22 6 0.000247852 -0.000115406 -0.000094624 23 8 0.000055117 0.000029181 0.000041315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291423 RMS 0.000092241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333207 RMS 0.000050811 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 19 20 21 22 23 24 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05339 0.00133 0.00385 0.00855 0.01253 Eigenvalues --- 0.01381 0.01547 0.01915 0.02115 0.02418 Eigenvalues --- 0.02844 0.03055 0.03144 0.03230 0.03594 Eigenvalues --- 0.04067 0.04187 0.04584 0.04776 0.04987 Eigenvalues --- 0.05741 0.06190 0.06740 0.06887 0.07254 Eigenvalues --- 0.07457 0.07684 0.08295 0.10189 0.10840 Eigenvalues --- 0.11117 0.11320 0.11950 0.13433 0.13972 Eigenvalues --- 0.15785 0.16427 0.17765 0.24857 0.28235 Eigenvalues --- 0.29242 0.32136 0.32142 0.32544 0.33266 Eigenvalues --- 0.33391 0.33764 0.36121 0.36499 0.37430 Eigenvalues --- 0.38814 0.40470 0.40879 0.41125 0.43213 Eigenvalues --- 0.47782 0.49708 0.51691 0.67636 0.74810 Eigenvalues --- 0.95313 1.17446 1.28738 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D81 D82 1 -0.50533 -0.46251 -0.20727 0.17995 0.17159 D67 D12 D13 D36 D30 1 0.15033 0.14723 0.14435 -0.13565 0.13546 RFO step: Lambda0=1.898661972D-07 Lambda=-2.52448069D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212089 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08306 0.00002 0.00000 0.00010 0.00010 2.08317 R2 2.81672 -0.00008 0.00000 -0.00015 -0.00015 2.81657 R3 2.63201 0.00003 0.00000 0.00022 0.00022 2.63223 R4 4.08981 0.00019 0.00000 -0.00150 -0.00150 4.08830 R5 2.08333 -0.00003 0.00000 -0.00015 -0.00015 2.08319 R6 2.81673 -0.00004 0.00000 -0.00004 -0.00004 2.81669 R7 2.63248 -0.00001 0.00000 -0.00002 -0.00002 2.63246 R8 4.08360 0.00019 0.00000 0.00103 0.00103 4.08463 R9 2.12106 0.00001 0.00000 0.00000 0.00000 2.12106 R10 2.12803 0.00000 0.00000 0.00002 0.00002 2.12804 R11 2.87815 -0.00005 0.00000 -0.00009 -0.00009 2.87807 R12 2.12096 0.00000 0.00000 0.00005 0.00005 2.12100 R13 2.12816 0.00000 0.00000 -0.00002 -0.00002 2.12814 R14 2.30628 0.00033 0.00000 0.00016 0.00016 2.30644 R15 2.30655 0.00003 0.00000 0.00005 0.00005 2.30660 R16 2.07985 0.00003 0.00000 0.00000 0.00000 2.07985 R17 2.64041 0.00014 0.00000 0.00013 0.00013 2.64054 R18 2.07986 0.00002 0.00000 0.00001 0.00001 2.07987 R19 2.06539 0.00000 0.00000 -0.00004 -0.00004 2.06535 R20 2.66143 0.00000 0.00000 -0.00007 -0.00008 2.66136 R21 2.81414 0.00018 0.00000 0.00015 0.00015 2.81430 R22 2.06515 -0.00001 0.00000 0.00005 0.00005 2.06520 R23 2.81435 -0.00014 0.00000 -0.00030 -0.00030 2.81405 R24 2.66255 0.00007 0.00000 0.00033 0.00033 2.66288 R25 2.66246 0.00001 0.00000 -0.00016 -0.00016 2.66230 A1 2.02944 0.00001 0.00000 -0.00002 -0.00002 2.02942 A2 2.09471 0.00000 0.00000 -0.00046 -0.00046 2.09425 A3 1.70925 0.00002 0.00000 0.00077 0.00077 1.71002 A4 2.09304 -0.00002 0.00000 -0.00002 -0.00002 2.09302 A5 1.65524 -0.00001 0.00000 0.00079 0.00079 1.65603 A6 1.68738 0.00004 0.00000 -0.00024 -0.00024 1.68715 A7 2.02923 -0.00002 0.00000 -0.00038 -0.00038 2.02885 A8 2.09265 0.00005 0.00000 0.00109 0.00109 2.09373 A9 1.71223 -0.00002 0.00000 -0.00134 -0.00134 1.71089 A10 2.09382 -0.00002 0.00000 -0.00027 -0.00027 2.09354 A11 1.65517 -0.00003 0.00000 -0.00038 -0.00038 1.65479 A12 1.68839 0.00004 0.00000 0.00054 0.00054 1.68893 A13 1.92133 -0.00001 0.00000 -0.00003 -0.00003 1.92130 A14 1.87571 -0.00002 0.00000 -0.00011 -0.00010 1.87561 A15 1.98191 0.00004 0.00000 -0.00004 -0.00004 1.98187 A16 1.85771 0.00000 0.00000 0.00004 0.00004 1.85774 A17 1.91892 -0.00002 0.00000 0.00015 0.00015 1.91907 A18 1.90357 0.00001 0.00000 -0.00001 -0.00001 1.90356 A19 1.98201 0.00003 0.00000 0.00007 0.00007 1.98207 A20 1.92149 0.00000 0.00000 -0.00007 -0.00007 1.92142 A21 1.87496 0.00000 0.00000 0.00014 0.00014 1.87510 A22 1.91949 -0.00003 0.00000 -0.00019 -0.00019 1.91930 A23 1.90322 0.00001 0.00000 0.00012 0.00012 1.90333 A24 1.85795 0.00000 0.00000 -0.00006 -0.00006 1.85789 A25 2.10717 0.00002 0.00000 0.00004 0.00004 2.10721 A26 2.06316 -0.00002 0.00000 -0.00002 -0.00002 2.06314 A27 2.10005 0.00000 0.00000 0.00008 0.00008 2.10012 A28 2.06348 -0.00002 0.00000 -0.00012 -0.00012 2.06336 A29 2.10702 0.00001 0.00000 0.00011 0.00011 2.10712 A30 2.10008 0.00001 0.00000 0.00002 0.00002 2.10009 A31 1.54864 -0.00005 0.00000 0.00000 0.00000 1.54864 A32 1.87707 0.00001 0.00000 0.00013 0.00013 1.87720 A33 1.74531 0.00005 0.00000 -0.00122 -0.00122 1.74409 A34 2.20190 -0.00001 0.00000 -0.00028 -0.00028 2.20162 A35 2.10265 -0.00001 0.00000 0.00064 0.00064 2.10329 A36 1.86729 0.00001 0.00000 0.00016 0.00016 1.86745 A37 1.87808 -0.00002 0.00000 -0.00010 -0.00010 1.87798 A38 1.54531 0.00001 0.00000 0.00035 0.00035 1.54566 A39 1.74189 0.00004 0.00000 0.00160 0.00160 1.74348 A40 2.20257 -0.00002 0.00000 0.00000 0.00000 2.20257 A41 1.86758 0.00004 0.00000 -0.00004 -0.00004 1.86754 A42 2.10461 -0.00003 0.00000 -0.00086 -0.00086 2.10375 A43 2.35240 -0.00007 0.00000 -0.00025 -0.00025 2.35215 A44 2.02805 0.00007 0.00000 0.00023 0.00023 2.02828 A45 1.90272 0.00000 0.00000 0.00001 0.00001 1.90273 A46 2.35164 0.00008 0.00000 0.00033 0.00033 2.35197 A47 2.02846 0.00004 0.00000 -0.00014 -0.00014 2.02833 A48 1.90302 -0.00011 0.00000 -0.00018 -0.00018 1.90284 A49 1.88410 0.00006 0.00000 0.00005 0.00005 1.88415 D1 2.95782 0.00003 0.00000 0.00256 0.00256 2.96039 D2 0.79696 0.00005 0.00000 0.00282 0.00282 0.79978 D3 -1.21935 0.00005 0.00000 0.00285 0.00285 -1.21650 D4 -0.56576 -0.00003 0.00000 0.00109 0.00109 -0.56467 D5 -2.72663 -0.00001 0.00000 0.00134 0.00134 -2.72528 D6 1.54025 0.00000 0.00000 0.00137 0.00137 1.54162 D7 1.18949 0.00001 0.00000 0.00128 0.00128 1.19077 D8 -0.97138 0.00003 0.00000 0.00154 0.00154 -0.96984 D9 -2.98769 0.00004 0.00000 0.00157 0.00157 -2.98612 D10 0.01947 -0.00002 0.00000 -0.00043 -0.00043 0.01904 D11 -2.95132 -0.00003 0.00000 -0.00109 -0.00109 -2.95241 D12 -2.72580 0.00004 0.00000 0.00100 0.00100 -2.72480 D13 0.58659 0.00002 0.00000 0.00034 0.00034 0.58693 D14 1.82044 0.00003 0.00000 0.00022 0.00022 1.82066 D15 -1.15036 0.00001 0.00000 -0.00044 -0.00044 -1.15079 D16 3.12476 0.00002 0.00000 0.00291 0.00291 3.12767 D17 -0.92941 -0.00001 0.00000 0.00302 0.00302 -0.92638 D18 1.17905 -0.00004 0.00000 0.00233 0.00233 1.18137 D19 -1.10918 0.00002 0.00000 0.00318 0.00318 -1.10600 D20 1.11984 0.00000 0.00000 0.00329 0.00329 1.12313 D21 -3.05489 -0.00003 0.00000 0.00260 0.00260 -3.05230 D22 1.00139 0.00001 0.00000 0.00327 0.00327 1.00466 D23 -3.05277 -0.00002 0.00000 0.00338 0.00338 -3.04939 D24 -0.94432 -0.00005 0.00000 0.00269 0.00269 -0.94163 D25 -0.81114 0.00003 0.00000 0.00345 0.00345 -0.80769 D26 1.20521 0.00002 0.00000 0.00341 0.00341 1.20863 D27 -2.97106 0.00004 0.00000 0.00331 0.00331 -2.96776 D28 2.71703 0.00001 0.00000 0.00201 0.00201 2.71904 D29 -1.54980 0.00000 0.00000 0.00198 0.00198 -1.54782 D30 0.55710 0.00002 0.00000 0.00187 0.00187 0.55898 D31 0.96050 -0.00001 0.00000 0.00166 0.00166 0.96216 D32 2.97685 -0.00002 0.00000 0.00163 0.00163 2.97848 D33 -1.19943 -0.00001 0.00000 0.00152 0.00152 -1.19791 D34 2.95483 0.00000 0.00000 -0.00158 -0.00158 2.95325 D35 -0.01732 0.00001 0.00000 -0.00158 -0.00158 -0.01890 D36 -0.58739 0.00000 0.00000 -0.00043 -0.00043 -0.58782 D37 2.72364 0.00001 0.00000 -0.00044 -0.00044 2.72321 D38 1.15024 -0.00002 0.00000 -0.00061 -0.00061 1.14964 D39 -1.82191 -0.00001 0.00000 -0.00061 -0.00061 -1.82252 D40 0.92450 -0.00003 0.00000 0.00258 0.00258 0.92708 D41 -3.12933 -0.00005 0.00000 0.00230 0.00230 -3.12702 D42 -1.18285 -0.00001 0.00000 0.00202 0.00202 -1.18082 D43 -1.12501 0.00001 0.00000 0.00327 0.00327 -1.12175 D44 1.10434 -0.00002 0.00000 0.00299 0.00299 1.10734 D45 3.05082 0.00002 0.00000 0.00271 0.00271 3.05353 D46 3.04665 0.00003 0.00000 0.00353 0.00353 3.05018 D47 -1.00718 0.00000 0.00000 0.00325 0.00325 -1.00393 D48 0.93930 0.00004 0.00000 0.00297 0.00297 0.94227 D49 0.00612 0.00001 0.00000 -0.00201 -0.00201 0.00411 D50 2.16807 0.00000 0.00000 -0.00219 -0.00219 2.16587 D51 -2.08390 -0.00001 0.00000 -0.00231 -0.00231 -2.08621 D52 -2.15512 0.00001 0.00000 -0.00205 -0.00205 -2.15717 D53 0.00683 0.00000 0.00000 -0.00223 -0.00223 0.00460 D54 2.03805 -0.00001 0.00000 -0.00235 -0.00235 2.03570 D55 2.09727 0.00001 0.00000 -0.00217 -0.00217 2.09510 D56 -2.02397 0.00000 0.00000 -0.00236 -0.00236 -2.02632 D57 0.00725 -0.00001 0.00000 -0.00247 -0.00247 0.00478 D58 0.00266 -0.00001 0.00000 -0.00065 -0.00065 0.00200 D59 2.97551 -0.00002 0.00000 -0.00064 -0.00064 2.97487 D60 -2.96887 -0.00003 0.00000 -0.00130 -0.00130 -2.97017 D61 0.00399 -0.00004 0.00000 -0.00129 -0.00129 0.00269 D62 0.00354 -0.00001 0.00000 -0.00374 -0.00374 -0.00020 D63 -1.76770 0.00000 0.00000 -0.00413 -0.00413 -1.77183 D64 1.86213 0.00004 0.00000 -0.00200 -0.00200 1.86013 D65 1.77806 -0.00007 0.00000 -0.00377 -0.00377 1.77430 D66 0.00682 -0.00006 0.00000 -0.00415 -0.00415 0.00267 D67 -2.64654 -0.00002 0.00000 -0.00202 -0.00202 -2.64856 D68 -1.85836 -0.00008 0.00000 -0.00249 -0.00249 -1.86086 D69 2.65358 -0.00006 0.00000 -0.00288 -0.00288 2.65070 D70 0.00022 -0.00003 0.00000 -0.00075 -0.00075 -0.00052 D71 1.20605 -0.00007 0.00000 -0.00028 -0.00028 1.20577 D72 -1.94818 -0.00002 0.00000 0.00079 0.00079 -1.94739 D73 -0.44246 -0.00004 0.00000 0.00031 0.00031 -0.44215 D74 2.68650 0.00001 0.00000 0.00138 0.00138 2.68787 D75 -3.12304 -0.00003 0.00000 -0.00057 -0.00057 -3.12361 D76 0.00592 0.00002 0.00000 0.00050 0.00050 0.00642 D77 -1.20127 -0.00005 0.00000 0.00011 0.00011 -1.20116 D78 1.94762 0.00003 0.00000 0.00129 0.00129 1.94891 D79 3.12799 -0.00006 0.00000 -0.00041 -0.00041 3.12758 D80 -0.00630 0.00003 0.00000 0.00077 0.00077 -0.00553 D81 0.44167 -0.00002 0.00000 0.00130 0.00130 0.44297 D82 -2.69262 0.00006 0.00000 0.00249 0.00248 -2.69014 D83 -3.12581 0.00005 0.00000 0.00048 0.00048 -3.12533 D84 0.01001 -0.00001 0.00000 -0.00045 -0.00045 0.00955 D85 3.12172 0.00004 0.00000 0.00084 0.00084 3.12256 D86 -0.00987 0.00000 0.00000 -0.00001 -0.00001 -0.00988 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.006457 0.001800 NO RMS Displacement 0.002121 0.001200 NO Predicted change in Energy=-1.167391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724472 -1.312564 0.102436 2 6 0 -1.550170 1.394774 0.011187 3 1 0 -1.332236 2.465953 -0.131331 4 1 0 -1.643494 -2.409680 0.031825 5 6 0 -1.185972 0.818733 1.336783 6 1 0 -0.151828 1.144150 1.627425 7 1 0 -1.885558 1.260224 2.100849 8 6 0 -1.286802 -0.700041 1.388804 9 1 0 -0.304899 -1.138569 1.710224 10 1 0 -2.038870 -0.991849 2.174603 11 8 0 -0.194551 2.073113 -3.001240 12 8 0 -0.482380 -2.354051 -2.852599 13 6 0 -2.601967 -0.624021 -0.731906 14 1 0 -3.233046 -1.164774 -1.453477 15 6 0 -2.513062 0.769704 -0.777918 16 1 0 -3.075424 1.337762 -1.534505 17 6 0 0.177008 0.596341 -1.014202 18 1 0 0.811503 1.223063 -0.382421 19 6 0 0.087066 -0.808335 -0.967398 20 1 0 0.636978 -1.468126 -0.291672 21 6 0 -0.286924 -1.266498 -2.334050 22 6 0 -0.140687 1.006651 -2.410130 23 8 0 -0.422719 -0.143127 -3.173849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714477 0.000000 3 H 3.806007 1.102375 0.000000 4 H 1.102364 3.805654 4.888282 0.000000 5 C 2.521116 1.490526 2.211354 3.512107 0.000000 6 H 3.291541 2.151836 2.496748 4.171416 1.122418 7 H 3.261724 2.120679 2.596647 4.219911 1.126113 8 C 1.490464 2.521000 3.512320 2.211670 1.523007 9 H 2.151846 3.294731 4.176042 2.494911 2.178711 10 H 2.120278 3.258093 4.215811 2.599627 2.169697 11 O 4.841102 3.372323 3.112078 5.603066 4.623293 12 O 3.370418 4.836851 5.600000 3.109852 5.302125 13 C 1.392916 2.394576 3.394237 2.165764 2.892413 14 H 2.172211 3.395379 4.306196 2.506509 3.988780 15 C 2.394313 1.393040 2.165568 3.394158 2.497104 16 H 3.395420 2.172283 2.506076 4.306638 3.476164 17 C 2.916577 2.161495 2.559830 3.666682 2.726592 18 H 3.618793 2.400398 2.490671 4.404025 2.666281 19 C 2.163437 2.914079 3.665295 2.560779 3.094710 20 H 2.399159 3.615458 4.402328 2.488318 3.347348 21 C 2.829334 3.765407 4.458233 2.957112 4.316422 22 C 3.768305 2.828437 2.956735 4.460145 3.894521 23 O 3.714322 3.712241 4.109919 4.111435 4.674776 6 7 8 9 10 6 H 0.000000 7 H 1.800950 0.000000 8 C 2.178565 2.169828 0.000000 9 H 2.289343 2.899186 1.122386 0.000000 10 H 2.902210 2.258490 1.126161 1.801064 0.000000 11 O 4.721159 5.436139 5.306212 5.703067 6.291650 12 O 5.693618 6.290353 4.623023 4.725277 5.436084 13 C 3.833542 3.476797 2.496567 3.391943 2.983315 14 H 4.931226 4.508832 3.475975 4.310885 3.823470 15 C 3.391358 2.986916 2.891115 3.835145 3.470634 16 H 4.310765 3.825910 3.987173 4.933183 4.501001 17 C 2.717797 3.794531 3.098029 3.265676 4.195347 18 H 2.230182 3.666353 3.352380 3.347062 4.423667 19 C 3.256128 4.193366 2.729639 2.726233 3.798085 20 H 3.336035 4.419416 2.667374 2.236811 3.670084 21 C 4.639262 5.348671 3.896187 4.046336 4.844863 22 C 4.039911 4.843326 4.319523 4.648252 5.349475 23 O 4.978222 5.650817 4.677029 4.985875 5.651390 11 12 13 14 15 11 O 0.000000 12 O 4.439000 0.000000 13 C 4.268496 3.461646 0.000000 14 H 4.702333 3.307278 1.100609 0.000000 15 C 3.466631 4.264483 1.397315 2.171857 0.000000 16 H 3.315341 4.700078 2.171847 2.508804 1.100621 17 C 2.503444 3.538263 3.048225 3.863024 2.705986 18 H 2.931373 4.535599 3.896875 4.817396 3.378563 19 C 3.538158 2.503495 2.705610 3.374383 3.047421 20 H 4.535811 2.931923 3.375957 4.052024 3.894492 21 C 3.406857 1.220601 2.887744 3.076588 3.394607 22 C 1.220514 3.406882 3.396090 3.897814 2.889364 23 O 2.234630 2.234938 3.308091 3.449838 3.308063 16 17 18 19 20 16 H 0.000000 17 C 3.376202 0.000000 18 H 4.055695 1.092938 0.000000 19 C 3.863766 1.408330 2.234634 0.000000 20 H 4.816594 2.235094 2.698369 1.092856 0.000000 21 C 3.898356 2.329678 3.348629 1.489134 2.250679 22 C 3.080429 1.489262 2.250579 2.329704 3.349201 23 O 3.452148 2.360203 3.343928 2.360256 3.344477 21 22 23 21 C 0.000000 22 C 2.279118 0.000000 23 O 1.409137 1.408828 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 1.304831 1.356511 -0.295861 2 6 0 1.299981 -1.357960 -0.298614 3 1 0 1.148570 -2.444944 -0.194827 4 1 0 1.155323 2.443328 -0.187771 5 6 0 2.399565 -0.765047 0.514430 6 1 0 2.348638 -1.147221 1.568551 7 1 0 3.373359 -1.136078 0.087590 8 6 0 2.404075 0.757952 0.513380 9 1 0 2.360267 1.142092 1.567073 10 1 0 3.378113 1.122399 0.081330 11 8 0 -1.952174 -2.217263 -0.058522 12 8 0 -1.943860 2.221729 -0.056850 13 6 0 0.843539 0.700055 -1.434496 14 1 0 0.344167 1.257365 -2.241574 15 6 0 0.842223 -0.697258 -1.436370 16 1 0 0.343967 -1.251435 -2.246305 17 6 0 -0.277765 -0.705526 1.026945 18 1 0 0.140257 -1.351640 1.803030 19 6 0 -0.275920 0.702802 1.028658 20 1 0 0.145535 1.346723 1.804593 21 6 0 -1.463954 1.140751 0.244888 22 6 0 -1.467484 -1.138363 0.242650 23 8 0 -2.153059 0.002523 -0.219047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579007 0.8589844 0.6514627 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 468.6938315351 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000530 0.000044 0.000072 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515032009156E-01 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 0.000003505 -0.000019549 -0.000010298 2 6 -0.000069388 0.000072398 0.000064362 3 1 -0.000010358 0.000016700 0.000006068 4 1 -0.000050778 0.000002061 0.000030296 5 6 -0.000044627 -0.000053439 -0.000000609 6 1 0.000000169 -0.000002758 0.000012325 7 1 0.000004303 0.000009615 -0.000002173 8 6 -0.000034465 0.000001711 0.000000882 9 1 0.000019943 0.000027473 -0.000022620 10 1 0.000026380 -0.000033004 0.000010851 11 8 -0.000062379 0.000159422 -0.000040559 12 8 0.000073827 0.000050606 0.000007331 13 6 -0.000002824 0.000013569 0.000039843 14 1 -0.000043874 -0.000003747 0.000009344 15 6 -0.000030738 0.000046574 0.000053229 16 1 0.000022576 -0.000001208 -0.000029579 17 6 0.000081227 -0.000051437 -0.000059778 18 1 -0.000046756 0.000025249 0.000018720 19 6 0.000038922 -0.000053854 -0.000031117 20 1 0.000049627 0.000027681 0.000009790 21 6 -0.000129609 -0.000029340 -0.000105077 22 6 0.000173740 -0.000028492 -0.000017819 23 8 0.000031577 -0.000176232 0.000056588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176232 RMS 0.000053654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161696 RMS 0.000031956 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 18 19 20 21 22 23 24 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05329 0.00069 0.00471 0.00854 0.01255 Eigenvalues --- 0.01407 0.01565 0.01951 0.02047 0.02280 Eigenvalues --- 0.02855 0.03054 0.03066 0.03156 0.03585 Eigenvalues --- 0.04074 0.04184 0.04583 0.04762 0.04975 Eigenvalues --- 0.05664 0.06210 0.06520 0.06820 0.07250 Eigenvalues --- 0.07456 0.07684 0.08284 0.10188 0.10833 Eigenvalues --- 0.11116 0.11320 0.11953 0.13435 0.13989 Eigenvalues --- 0.15790 0.16448 0.17759 0.24650 0.28278 Eigenvalues --- 0.29258 0.32135 0.32142 0.32543 0.33264 Eigenvalues --- 0.33375 0.33738 0.36072 0.36499 0.37442 Eigenvalues --- 0.38753 0.40469 0.40879 0.41125 0.43034 Eigenvalues --- 0.47772 0.49652 0.51711 0.67635 0.74786 Eigenvalues --- 0.95291 1.17441 1.28311 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D81 D82 1 -0.50062 -0.46681 -0.20202 0.18016 0.16571 D67 D13 D12 D4 D36 1 0.15716 0.14383 0.14366 -0.13569 -0.13498 RFO step: Lambda0=6.325821873D-08 Lambda=-1.81845138D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00364033 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08317 -0.00001 0.00000 -0.00007 -0.00007 2.08310 R2 2.81657 -0.00002 0.00000 0.00024 0.00024 2.81680 R3 2.63223 0.00003 0.00000 0.00004 0.00004 2.63227 R4 4.08830 0.00012 0.00000 -0.00188 -0.00188 4.08643 R5 2.08319 0.00001 0.00000 0.00011 0.00011 2.08330 R6 2.81669 0.00001 0.00000 -0.00001 -0.00001 2.81668 R7 2.63246 -0.00001 0.00000 0.00005 0.00005 2.63252 R8 4.08463 0.00015 0.00000 0.00127 0.00127 4.08590 R9 2.12106 0.00000 0.00000 -0.00004 -0.00004 2.12102 R10 2.12804 0.00000 0.00000 0.00003 0.00003 2.12808 R11 2.87807 -0.00002 0.00000 0.00006 0.00006 2.87813 R12 2.12100 0.00000 0.00000 0.00009 0.00009 2.12109 R13 2.12814 0.00000 0.00000 -0.00008 -0.00008 2.12805 R14 2.30644 0.00016 0.00000 0.00003 0.00003 2.30647 R15 2.30660 -0.00006 0.00000 -0.00009 -0.00009 2.30651 R16 2.07985 0.00002 0.00000 0.00002 0.00002 2.07987 R17 2.64054 0.00004 0.00000 -0.00022 -0.00022 2.64033 R18 2.07987 0.00001 0.00000 0.00003 0.00003 2.07990 R19 2.06535 0.00000 0.00000 -0.00007 -0.00007 2.06529 R20 2.66136 0.00006 0.00000 0.00007 0.00006 2.66142 R21 2.81430 0.00005 0.00000 -0.00017 -0.00017 2.81412 R22 2.06520 0.00001 0.00000 0.00012 0.00012 2.06532 R23 2.81405 0.00005 0.00000 0.00056 0.00056 2.81461 R24 2.66288 -0.00009 0.00000 -0.00045 -0.00045 2.66243 R25 2.66230 0.00010 0.00000 0.00009 0.00009 2.66239 A1 2.02942 -0.00001 0.00000 -0.00075 -0.00075 2.02868 A2 2.09425 0.00002 0.00000 0.00028 0.00028 2.09453 A3 1.71002 0.00000 0.00000 0.00008 0.00008 1.71010 A4 2.09302 -0.00002 0.00000 0.00060 0.00060 2.09362 A5 1.65603 -0.00002 0.00000 -0.00060 -0.00060 1.65543 A6 1.68715 0.00005 0.00000 0.00016 0.00016 1.68730 A7 2.02885 0.00001 0.00000 0.00103 0.00104 2.02989 A8 2.09373 0.00000 0.00000 -0.00074 -0.00074 2.09300 A9 1.71089 0.00000 0.00000 0.00070 0.00070 1.71159 A10 2.09354 -0.00002 0.00000 -0.00080 -0.00081 2.09274 A11 1.65479 -0.00003 0.00000 0.00044 0.00044 1.65523 A12 1.68893 0.00003 0.00000 0.00018 0.00019 1.68911 A13 1.92130 0.00000 0.00000 0.00032 0.00032 1.92162 A14 1.87561 0.00000 0.00000 -0.00030 -0.00029 1.87531 A15 1.98187 0.00001 0.00000 -0.00014 -0.00015 1.98172 A16 1.85774 0.00000 0.00000 0.00006 0.00005 1.85780 A17 1.91907 -0.00001 0.00000 -0.00006 -0.00006 1.91901 A18 1.90356 0.00000 0.00000 0.00013 0.00014 1.90369 A19 1.98207 0.00002 0.00000 0.00012 0.00011 1.98218 A20 1.92142 0.00000 0.00000 -0.00031 -0.00030 1.92111 A21 1.87510 -0.00001 0.00000 0.00043 0.00043 1.87553 A22 1.91930 -0.00001 0.00000 -0.00025 -0.00024 1.91905 A23 1.90333 0.00000 0.00000 0.00020 0.00020 1.90354 A24 1.85789 0.00000 0.00000 -0.00019 -0.00019 1.85770 A25 2.10721 0.00001 0.00000 -0.00014 -0.00014 2.10707 A26 2.06314 0.00000 0.00000 0.00014 0.00013 2.06327 A27 2.10012 -0.00001 0.00000 -0.00001 0.00000 2.10012 A28 2.06336 0.00000 0.00000 -0.00003 -0.00004 2.06332 A29 2.10712 0.00000 0.00000 0.00004 0.00004 2.10716 A30 2.10009 0.00000 0.00000 0.00000 0.00000 2.10009 A31 1.54864 -0.00005 0.00000 -0.00029 -0.00029 1.54835 A32 1.87720 0.00000 0.00000 0.00077 0.00076 1.87796 A33 1.74409 0.00006 0.00000 -0.00151 -0.00151 1.74258 A34 2.20162 0.00002 0.00000 0.00002 0.00002 2.20164 A35 2.10329 -0.00001 0.00000 0.00040 0.00040 2.10370 A36 1.86745 -0.00001 0.00000 0.00006 0.00006 1.86751 A37 1.87798 -0.00003 0.00000 -0.00072 -0.00073 1.87725 A38 1.54566 0.00000 0.00000 0.00043 0.00044 1.54610 A39 1.74348 0.00005 0.00000 0.00222 0.00222 1.74570 A40 2.20257 -0.00001 0.00000 -0.00021 -0.00021 2.20236 A41 1.86754 0.00001 0.00000 -0.00009 -0.00009 1.86745 A42 2.10375 -0.00001 0.00000 -0.00060 -0.00061 2.10314 A43 2.35215 0.00001 0.00000 0.00003 0.00003 2.35217 A44 2.02828 0.00000 0.00000 0.00011 0.00011 2.02839 A45 1.90273 -0.00001 0.00000 -0.00014 -0.00014 1.90259 A46 2.35197 -0.00001 0.00000 -0.00009 -0.00009 2.35188 A47 2.02833 0.00005 0.00000 0.00015 0.00016 2.02848 A48 1.90284 -0.00004 0.00000 -0.00006 -0.00006 1.90278 A49 1.88415 0.00005 0.00000 0.00024 0.00024 1.88440 D1 2.96039 0.00002 0.00000 0.00527 0.00527 2.96566 D2 0.79978 0.00003 0.00000 0.00574 0.00574 0.80552 D3 -1.21650 0.00003 0.00000 0.00589 0.00589 -1.21061 D4 -0.56467 -0.00001 0.00000 0.00569 0.00569 -0.55899 D5 -2.72528 0.00000 0.00000 0.00616 0.00616 -2.71912 D6 1.54162 0.00000 0.00000 0.00631 0.00631 1.54793 D7 1.19077 0.00004 0.00000 0.00563 0.00563 1.19640 D8 -0.96984 0.00004 0.00000 0.00610 0.00610 -0.96374 D9 -2.98612 0.00004 0.00000 0.00625 0.00625 -2.97987 D10 0.01904 -0.00002 0.00000 -0.00038 -0.00038 0.01867 D11 -2.95241 -0.00002 0.00000 -0.00031 -0.00031 -2.95272 D12 -2.72480 0.00002 0.00000 -0.00059 -0.00059 -2.72539 D13 0.58693 0.00002 0.00000 -0.00052 -0.00052 0.58640 D14 1.82066 0.00002 0.00000 -0.00011 -0.00011 1.82055 D15 -1.15079 0.00001 0.00000 -0.00005 -0.00004 -1.15084 D16 3.12767 0.00001 0.00000 0.00394 0.00394 3.13161 D17 -0.92638 -0.00001 0.00000 0.00372 0.00372 -0.92266 D18 1.18137 -0.00002 0.00000 0.00336 0.00336 1.18473 D19 -1.10600 0.00000 0.00000 0.00306 0.00307 -1.10293 D20 1.12313 -0.00002 0.00000 0.00285 0.00285 1.12598 D21 -3.05230 -0.00003 0.00000 0.00248 0.00249 -3.04981 D22 1.00466 -0.00002 0.00000 0.00360 0.00360 1.00826 D23 -3.04939 -0.00004 0.00000 0.00338 0.00338 -3.04601 D24 -0.94163 -0.00005 0.00000 0.00302 0.00302 -0.93862 D25 -0.80769 0.00000 0.00000 0.00444 0.00444 -0.80326 D26 1.20863 -0.00001 0.00000 0.00450 0.00450 1.21313 D27 -2.96776 0.00000 0.00000 0.00438 0.00438 -2.96338 D28 2.71904 0.00001 0.00000 0.00597 0.00597 2.72501 D29 -1.54782 0.00001 0.00000 0.00604 0.00604 -1.54178 D30 0.55898 0.00002 0.00000 0.00591 0.00591 0.56489 D31 0.96216 -0.00001 0.00000 0.00565 0.00565 0.96781 D32 2.97848 -0.00002 0.00000 0.00571 0.00571 2.98419 D33 -1.19791 -0.00001 0.00000 0.00559 0.00559 -1.19232 D34 2.95325 0.00001 0.00000 0.00039 0.00039 2.95365 D35 -0.01890 0.00002 0.00000 0.00037 0.00037 -0.01853 D36 -0.58782 0.00000 0.00000 -0.00081 -0.00081 -0.58863 D37 2.72321 0.00001 0.00000 -0.00084 -0.00084 2.72237 D38 1.14964 -0.00001 0.00000 -0.00036 -0.00036 1.14928 D39 -1.82252 -0.00001 0.00000 -0.00038 -0.00038 -1.82290 D40 0.92708 -0.00001 0.00000 0.00436 0.00436 0.93144 D41 -3.12702 0.00000 0.00000 0.00444 0.00444 -3.12259 D42 -1.18082 0.00001 0.00000 0.00412 0.00412 -1.17670 D43 -1.12175 -0.00002 0.00000 0.00309 0.00309 -1.11865 D44 1.10734 -0.00001 0.00000 0.00317 0.00317 1.11050 D45 3.05353 0.00000 0.00000 0.00286 0.00285 3.05639 D46 3.05018 0.00000 0.00000 0.00380 0.00380 3.05397 D47 -1.00393 0.00001 0.00000 0.00388 0.00388 -1.00005 D48 0.94227 0.00002 0.00000 0.00356 0.00356 0.94583 D49 0.00411 -0.00001 0.00000 -0.00781 -0.00781 -0.00370 D50 2.16587 -0.00001 0.00000 -0.00831 -0.00831 2.15756 D51 -2.08621 -0.00001 0.00000 -0.00857 -0.00857 -2.09478 D52 -2.15717 -0.00001 0.00000 -0.00807 -0.00807 -2.16524 D53 0.00460 -0.00001 0.00000 -0.00858 -0.00858 -0.00398 D54 2.03570 -0.00001 0.00000 -0.00883 -0.00883 2.02687 D55 2.09510 0.00000 0.00000 -0.00818 -0.00818 2.08691 D56 -2.02632 0.00000 0.00000 -0.00869 -0.00869 -2.03501 D57 0.00478 0.00000 0.00000 -0.00894 -0.00894 -0.00417 D58 0.00200 -0.00001 0.00000 -0.00185 -0.00185 0.00015 D59 2.97487 -0.00002 0.00000 -0.00182 -0.00182 2.97304 D60 -2.97017 -0.00002 0.00000 -0.00178 -0.00178 -2.97195 D61 0.00269 -0.00003 0.00000 -0.00174 -0.00174 0.00095 D62 -0.00020 0.00000 0.00000 -0.00432 -0.00432 -0.00452 D63 -1.77183 0.00003 0.00000 -0.00421 -0.00421 -1.77604 D64 1.86013 0.00005 0.00000 -0.00216 -0.00216 1.85797 D65 1.77430 -0.00005 0.00000 -0.00408 -0.00408 1.77022 D66 0.00267 -0.00002 0.00000 -0.00397 -0.00397 -0.00130 D67 -2.64856 0.00000 0.00000 -0.00191 -0.00191 -2.65047 D68 -1.86086 -0.00006 0.00000 -0.00296 -0.00297 -1.86382 D69 2.65070 -0.00004 0.00000 -0.00286 -0.00286 2.64784 D70 -0.00052 -0.00001 0.00000 -0.00080 -0.00080 -0.00132 D71 1.20577 -0.00004 0.00000 -0.00079 -0.00079 1.20498 D72 -1.94739 -0.00001 0.00000 0.00020 0.00020 -1.94719 D73 -0.44215 -0.00002 0.00000 0.00038 0.00038 -0.44178 D74 2.68787 0.00001 0.00000 0.00137 0.00137 2.68924 D75 -3.12361 -0.00002 0.00000 -0.00054 -0.00054 -3.12415 D76 0.00642 0.00001 0.00000 0.00045 0.00045 0.00687 D77 -1.20116 -0.00004 0.00000 -0.00011 -0.00011 -1.20127 D78 1.94891 0.00001 0.00000 0.00097 0.00097 1.94988 D79 3.12758 -0.00003 0.00000 -0.00018 -0.00018 3.12740 D80 -0.00553 0.00002 0.00000 0.00090 0.00090 -0.00463 D81 0.44297 -0.00001 0.00000 0.00161 0.00161 0.44459 D82 -2.69014 0.00004 0.00000 0.00269 0.00269 -2.68744 D83 -3.12533 0.00003 0.00000 0.00024 0.00024 -3.12509 D84 0.00955 -0.00001 0.00000 -0.00061 -0.00062 0.00894 D85 3.12256 0.00002 0.00000 0.00090 0.00090 3.12345 D86 -0.00988 0.00000 0.00000 0.00011 0.00011 -0.00977 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.015208 0.001800 NO RMS Displacement 0.003640 0.001200 NO Predicted change in Energy=-8.778090D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724409 -1.312257 0.103621 2 6 0 -1.550369 1.395039 0.009895 3 1 0 -1.332697 2.466075 -0.134539 4 1 0 -1.644147 -2.409508 0.034878 5 6 0 -1.188744 0.820636 1.336902 6 1 0 -0.157066 1.150105 1.631631 7 1 0 -1.893154 1.259483 2.098076 8 6 0 -1.283724 -0.698562 1.388545 9 1 0 -0.298593 -1.133397 1.705235 10 1 0 -2.030822 -0.993784 2.177738 11 8 0 -0.189553 2.074652 -2.997256 12 8 0 -0.486351 -2.352231 -2.857048 13 6 0 -2.602569 -0.624379 -0.730604 14 1 0 -3.234756 -1.165920 -1.450628 15 6 0 -2.513081 0.769119 -0.778804 16 1 0 -3.074796 1.336195 -1.536630 17 6 0 0.177852 0.593584 -1.012789 18 1 0 0.812059 1.218168 -0.378667 19 6 0 0.085417 -0.811045 -0.968516 20 1 0 0.635510 -1.472998 -0.294953 21 6 0 -0.289201 -1.266056 -2.336370 22 6 0 -0.137720 1.006931 -2.408204 23 8 0 -0.421591 -0.141017 -3.174076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714504 0.000000 3 H 3.806041 1.102433 0.000000 4 H 1.102328 3.805785 4.888457 0.000000 5 C 2.521340 1.490523 2.212087 3.512334 0.000000 6 H 3.294633 2.152049 2.496646 4.175150 1.122396 7 H 3.258861 2.120467 2.598952 4.216668 1.126130 8 C 1.490589 2.520902 3.512423 2.211256 1.523041 9 H 2.151768 3.291521 4.172569 2.495810 2.178596 10 H 2.120678 3.261419 4.219553 2.597237 2.169844 11 O 4.841732 3.369962 3.107271 5.605120 4.621240 12 O 3.373410 4.836685 5.598609 3.115607 5.305625 13 C 1.392937 2.394476 3.393932 2.165923 2.891635 14 H 2.172154 3.395408 4.305961 2.506647 3.987843 15 C 2.394328 1.393067 2.165188 3.394230 2.496545 16 H 3.395330 2.172343 2.505473 4.306587 3.475655 17 C 2.914995 2.162165 2.561113 3.665495 2.727669 18 H 3.615152 2.400694 2.493361 4.400455 2.665412 19 C 2.162443 2.915457 3.666889 2.559937 3.098519 20 H 2.398732 3.618928 4.406343 2.486499 3.354342 21 C 2.831168 3.765226 4.457100 2.960774 4.319304 22 C 3.769016 2.827261 2.954085 4.462066 3.894248 23 O 3.716509 3.710967 4.106802 4.115590 4.675705 6 7 8 9 10 6 H 0.000000 7 H 1.800983 0.000000 8 C 2.178536 2.169973 0.000000 9 H 2.289066 2.902210 1.122433 0.000000 10 H 2.899216 2.258874 1.126116 1.800936 0.000000 11 O 4.720427 5.434075 5.303129 5.693582 6.291751 12 O 5.702896 6.291012 4.625525 4.726017 5.438735 13 C 3.835288 3.471835 2.497128 3.391270 2.986940 14 H 4.933200 4.502863 3.476471 4.310635 3.826765 15 C 3.392072 2.983489 2.891853 3.833272 3.475852 16 H 4.311108 3.822728 3.988085 4.931112 4.507240 17 C 2.723020 3.796046 3.093906 3.255321 4.192546 18 H 2.232741 3.667989 3.345027 3.332574 4.417003 19 C 3.265834 4.195929 2.728175 2.720353 3.796153 20 H 3.349712 4.425741 2.667841 2.233524 3.667857 21 C 4.647614 5.349330 3.896937 4.043792 4.846086 22 C 4.042417 4.842715 4.317098 4.639747 5.349538 23 O 4.983150 5.649999 4.676713 4.980725 5.653207 11 12 13 14 15 11 O 0.000000 12 O 4.439036 0.000000 13 C 4.271431 3.462024 0.000000 14 H 4.708144 3.307428 1.100618 0.000000 15 C 3.467669 4.262576 1.397201 2.171759 0.000000 16 H 3.317133 4.695534 2.171757 2.508697 1.100635 17 C 2.503329 3.538401 3.048574 3.864382 2.706784 18 H 2.931518 4.536077 3.895963 4.817643 3.379100 19 C 3.538168 2.503742 2.704942 3.373709 3.047146 20 H 4.535305 2.931886 3.375663 4.050782 3.895488 21 C 3.406909 1.220553 2.888236 3.077476 3.393168 22 C 1.220531 3.406901 3.398675 3.902545 2.890300 23 O 2.234792 2.234763 3.310719 3.454648 3.307568 16 17 18 19 20 16 H 0.000000 17 C 3.377217 0.000000 18 H 4.057395 1.092902 0.000000 19 C 3.862685 1.408363 2.234644 0.000000 20 H 4.816606 2.235062 2.698250 1.092919 0.000000 21 C 3.894975 2.329864 3.349141 1.489428 2.250622 22 C 3.081310 1.489169 2.250716 2.329705 3.348695 23 O 3.450056 2.360113 3.344187 2.360188 3.343798 21 22 23 21 C 0.000000 22 C 2.279161 0.000000 23 O 1.408897 1.408875 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 1.305142 1.358019 -0.292664 2 6 0 1.299896 -1.356464 -0.301711 3 1 0 1.147479 -2.443648 -0.200919 4 1 0 1.156864 2.444765 -0.182556 5 6 0 2.401190 -0.765784 0.510636 6 1 0 2.355210 -1.153768 1.562837 7 1 0 3.374047 -1.132462 0.077894 8 6 0 2.402352 0.757239 0.517920 9 1 0 2.352758 1.135272 1.573613 10 1 0 3.377599 1.126360 0.092738 11 8 0 -1.948395 -2.219894 -0.057283 12 8 0 -1.948079 2.219141 -0.058336 13 6 0 0.844800 0.704152 -1.433198 14 1 0 0.346978 1.263581 -2.239779 15 6 0 0.842171 -0.693038 -1.437928 16 1 0 0.343008 -1.245097 -2.248770 17 6 0 -0.276487 -0.704628 1.026854 18 1 0 0.144023 -1.349723 1.802391 19 6 0 -0.277164 0.703734 1.028084 20 1 0 0.141501 1.348524 1.804897 21 6 0 -1.466115 1.139241 0.243786 22 6 0 -1.465830 -1.139920 0.243520 23 8 0 -2.153426 -0.000386 -0.218649 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578749 0.8588416 0.6513796 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 468.6821929394 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000490 0.000053 -0.000483 Ang= -0.08 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) = -0.515035109668E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136787 0.000009784 0.000079087 2 6 -0.000089627 0.000078590 0.000033517 3 1 0.000073720 -0.000045342 0.000065612 4 1 -0.000087050 -0.000031721 -0.000004123 5 6 -0.000007852 -0.000042610 -0.000044107 6 1 0.000002909 -0.000002987 -0.000013125 7 1 0.000011597 0.000004338 0.000004050 8 6 -0.000059324 0.000020417 -0.000011633 9 1 0.000003589 0.000014560 -0.000006604 10 1 0.000001292 -0.000011101 -0.000003898 11 8 -0.000034230 0.000099948 -0.000060297 12 8 0.000028251 -0.000031429 -0.000001151 13 6 -0.000041440 -0.000056826 0.000005259 14 1 -0.000039852 -0.000008549 0.000008001 15 6 -0.000039507 0.000059118 0.000010670 16 1 0.000015318 -0.000001905 -0.000014282 17 6 0.000018270 0.000013000 -0.000045758 18 1 -0.000022787 0.000022109 0.000008001 19 6 -0.000014069 -0.000137790 -0.000078893 20 1 0.000024118 0.000032485 0.000004950 21 6 0.000039393 0.000033952 0.000123224 22 6 0.000096286 0.000010470 0.000033726 23 8 -0.000015794 -0.000028512 -0.000092226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137790 RMS 0.000049205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117988 RMS 0.000028306 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 18 19 20 21 22 23 24 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05132 0.00123 0.00438 0.00853 0.01253 Eigenvalues --- 0.01353 0.01492 0.01683 0.02109 0.02166 Eigenvalues --- 0.02866 0.02955 0.03059 0.03138 0.03583 Eigenvalues --- 0.04070 0.04186 0.04590 0.04734 0.04959 Eigenvalues --- 0.05462 0.05942 0.06264 0.06806 0.07246 Eigenvalues --- 0.07455 0.07686 0.08271 0.10180 0.10831 Eigenvalues --- 0.11114 0.11320 0.11935 0.13433 0.13998 Eigenvalues --- 0.15774 0.16462 0.17736 0.24135 0.28301 Eigenvalues --- 0.29262 0.32135 0.32142 0.32542 0.33176 Eigenvalues --- 0.33336 0.33714 0.35672 0.36499 0.37439 Eigenvalues --- 0.38634 0.40463 0.40880 0.41124 0.42756 Eigenvalues --- 0.47692 0.49427 0.51731 0.67621 0.74725 Eigenvalues --- 0.95077 1.17408 1.27562 Eigenvectors required to have negative eigenvalues: R4 R8 D69 D81 D82 1 -0.49538 -0.47682 -0.20148 0.20113 0.16573 D67 D13 D36 D30 D4 1 0.15188 0.14333 -0.13768 0.13649 -0.13488 RFO step: Lambda0=1.287274176D-10 Lambda=-1.62591858D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00216665 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000048 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08310 0.00003 0.00000 0.00008 0.00008 2.08318 R2 2.81680 -0.00004 0.00000 -0.00020 -0.00020 2.81661 R3 2.63227 0.00005 0.00000 0.00008 0.00008 2.63235 R4 4.08643 0.00010 0.00000 0.00022 0.00022 4.08664 R5 2.08330 -0.00004 0.00000 -0.00013 -0.00013 2.08316 R6 2.81668 -0.00004 0.00000 -0.00001 -0.00001 2.81667 R7 2.63252 0.00003 0.00000 -0.00008 -0.00008 2.63243 R8 4.08590 0.00006 0.00000 0.00044 0.00044 4.08634 R9 2.12102 0.00000 0.00000 0.00006 0.00006 2.12108 R10 2.12808 0.00000 0.00000 -0.00003 -0.00003 2.12805 R11 2.87813 -0.00003 0.00000 -0.00009 -0.00009 2.87804 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R13 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R14 2.30647 0.00012 0.00000 0.00005 0.00005 2.30652 R15 2.30651 0.00002 0.00000 0.00007 0.00007 2.30658 R16 2.07987 0.00002 0.00000 -0.00001 -0.00001 2.07986 R17 2.64033 0.00008 0.00000 0.00019 0.00019 2.64051 R18 2.07990 0.00000 0.00000 0.00000 0.00000 2.07989 R19 2.06529 0.00000 0.00000 0.00002 0.00002 2.06530 R20 2.66142 0.00008 0.00000 0.00001 0.00000 2.66143 R21 2.81412 0.00006 0.00000 0.00008 0.00008 2.81420 R22 2.06532 0.00000 0.00000 -0.00002 -0.00002 2.06529 R23 2.81461 -0.00009 0.00000 -0.00037 -0.00037 2.81424 R24 2.66243 0.00007 0.00000 0.00021 0.00021 2.66264 R25 2.66239 0.00008 0.00000 0.00005 0.00005 2.66243 A1 2.02868 0.00002 0.00000 0.00040 0.00040 2.02907 A2 2.09453 -0.00002 0.00000 -0.00051 -0.00052 2.09401 A3 1.71010 0.00002 0.00000 0.00075 0.00075 1.71086 A4 2.09362 -0.00002 0.00000 -0.00039 -0.00039 2.09323 A5 1.65543 -0.00002 0.00000 0.00015 0.00015 1.65557 A6 1.68730 0.00004 0.00000 0.00043 0.00043 1.68773 A7 2.02989 -0.00002 0.00000 -0.00078 -0.00078 2.02911 A8 2.09300 0.00004 0.00000 0.00082 0.00082 2.09382 A9 1.71159 -0.00003 0.00000 -0.00041 -0.00041 1.71118 A10 2.09274 -0.00001 0.00000 0.00041 0.00041 2.09315 A11 1.65523 -0.00002 0.00000 -0.00025 -0.00025 1.65497 A12 1.68911 0.00004 0.00000 -0.00051 -0.00051 1.68860 A13 1.92162 -0.00001 0.00000 -0.00026 -0.00026 1.92135 A14 1.87531 -0.00001 0.00000 0.00017 0.00017 1.87548 A15 1.98172 0.00003 0.00000 0.00019 0.00019 1.98191 A16 1.85780 0.00000 0.00000 -0.00009 -0.00009 1.85771 A17 1.91901 -0.00001 0.00000 -0.00010 -0.00010 1.91891 A18 1.90369 0.00000 0.00000 0.00009 0.00009 1.90378 A19 1.98218 0.00002 0.00000 -0.00006 -0.00006 1.98212 A20 1.92111 -0.00001 0.00000 0.00008 0.00008 1.92120 A21 1.87553 0.00000 0.00000 -0.00007 -0.00007 1.87546 A22 1.91905 -0.00001 0.00000 -0.00013 -0.00013 1.91892 A23 1.90354 0.00000 0.00000 0.00015 0.00015 1.90369 A24 1.85770 0.00000 0.00000 0.00004 0.00004 1.85774 A25 2.10707 0.00001 0.00000 0.00010 0.00010 2.10717 A26 2.06327 -0.00002 0.00000 -0.00002 -0.00002 2.06325 A27 2.10012 0.00001 0.00000 0.00002 0.00002 2.10014 A28 2.06332 -0.00001 0.00000 0.00000 0.00000 2.06332 A29 2.10716 0.00001 0.00000 0.00000 0.00000 2.10716 A30 2.10009 0.00001 0.00000 0.00000 0.00000 2.10010 A31 1.54835 -0.00003 0.00000 -0.00057 -0.00057 1.54779 A32 1.87796 0.00000 0.00000 -0.00036 -0.00036 1.87760 A33 1.74258 0.00004 0.00000 0.00112 0.00112 1.74371 A34 2.20164 0.00000 0.00000 -0.00018 -0.00018 2.20145 A35 2.10370 -0.00001 0.00000 0.00010 0.00010 2.10380 A36 1.86751 0.00001 0.00000 0.00006 0.00006 1.86757 A37 1.87725 -0.00002 0.00000 0.00036 0.00035 1.87761 A38 1.54610 0.00000 0.00000 0.00037 0.00037 1.54647 A39 1.74570 0.00005 0.00000 -0.00045 -0.00044 1.74526 A40 2.20236 -0.00001 0.00000 -0.00017 -0.00017 2.20219 A41 1.86745 0.00000 0.00000 -0.00001 -0.00001 1.86744 A42 2.10314 0.00000 0.00000 0.00000 0.00000 2.10315 A43 2.35217 -0.00004 0.00000 -0.00012 -0.00012 2.35205 A44 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 A45 1.90259 0.00004 0.00000 0.00012 0.00012 1.90271 A46 2.35188 0.00003 0.00000 0.00020 0.00020 2.35208 A47 2.02848 0.00000 0.00000 -0.00012 -0.00012 2.02837 A48 1.90278 -0.00004 0.00000 -0.00007 -0.00007 1.90271 A49 1.88440 -0.00001 0.00000 -0.00010 -0.00010 1.88430 D1 2.96566 0.00002 0.00000 -0.00120 -0.00120 2.96446 D2 0.80552 0.00003 0.00000 -0.00105 -0.00105 0.80447 D3 -1.21061 0.00003 0.00000 -0.00110 -0.00110 -1.21171 D4 -0.55899 -0.00002 0.00000 -0.00272 -0.00272 -0.56170 D5 -2.71912 -0.00002 0.00000 -0.00256 -0.00256 -2.72169 D6 1.54793 -0.00001 0.00000 -0.00262 -0.00262 1.54531 D7 1.19640 0.00001 0.00000 -0.00220 -0.00220 1.19419 D8 -0.96374 0.00001 0.00000 -0.00205 -0.00205 -0.96579 D9 -2.97987 0.00001 0.00000 -0.00210 -0.00210 -2.98197 D10 0.01867 -0.00002 0.00000 0.00003 0.00003 0.01870 D11 -2.95272 -0.00003 0.00000 -0.00069 -0.00069 -2.95342 D12 -2.72539 0.00002 0.00000 0.00140 0.00140 -2.72399 D13 0.58640 0.00001 0.00000 0.00068 0.00068 0.58708 D14 1.82055 0.00003 0.00000 0.00105 0.00105 1.82161 D15 -1.15084 0.00002 0.00000 0.00033 0.00033 -1.15051 D16 3.13161 -0.00001 0.00000 -0.00282 -0.00282 3.12879 D17 -0.92266 -0.00003 0.00000 -0.00278 -0.00278 -0.92544 D18 1.18473 -0.00002 0.00000 -0.00274 -0.00274 1.18199 D19 -1.10293 0.00001 0.00000 -0.00226 -0.00226 -1.10519 D20 1.12598 -0.00001 0.00000 -0.00222 -0.00222 1.12377 D21 -3.04981 -0.00001 0.00000 -0.00218 -0.00218 -3.05199 D22 1.00826 -0.00001 0.00000 -0.00256 -0.00256 1.00570 D23 -3.04601 -0.00002 0.00000 -0.00252 -0.00252 -3.04853 D24 -0.93862 -0.00002 0.00000 -0.00248 -0.00248 -0.94110 D25 -0.80326 0.00002 0.00000 -0.00170 -0.00170 -0.80496 D26 1.21313 0.00002 0.00000 -0.00185 -0.00185 1.21128 D27 -2.96338 0.00002 0.00000 -0.00150 -0.00150 -2.96489 D28 2.72501 0.00001 0.00000 -0.00311 -0.00311 2.72190 D29 -1.54178 0.00000 0.00000 -0.00326 -0.00326 -1.54504 D30 0.56489 0.00001 0.00000 -0.00292 -0.00292 0.56197 D31 0.96781 -0.00003 0.00000 -0.00244 -0.00244 0.96537 D32 2.98419 -0.00003 0.00000 -0.00259 -0.00259 2.98161 D33 -1.19232 -0.00003 0.00000 -0.00224 -0.00224 -1.19456 D34 2.95365 0.00000 0.00000 -0.00017 -0.00017 2.95348 D35 -0.01853 0.00001 0.00000 -0.00018 -0.00018 -0.01872 D36 -0.58863 0.00001 0.00000 0.00094 0.00094 -0.58770 D37 2.72237 0.00001 0.00000 0.00092 0.00092 2.72329 D38 1.14928 0.00000 0.00000 0.00042 0.00042 1.14970 D39 -1.82290 0.00000 0.00000 0.00041 0.00041 -1.82250 D40 0.93144 -0.00004 0.00000 -0.00277 -0.00277 0.92867 D41 -3.12259 -0.00005 0.00000 -0.00326 -0.00326 -3.12585 D42 -1.17670 -0.00002 0.00000 -0.00285 -0.00285 -1.17955 D43 -1.11865 -0.00001 0.00000 -0.00185 -0.00185 -1.12050 D44 1.11050 -0.00002 0.00000 -0.00234 -0.00234 1.10816 D45 3.05639 0.00001 0.00000 -0.00193 -0.00193 3.05446 D46 3.05397 0.00001 0.00000 -0.00213 -0.00213 3.05184 D47 -1.00005 -0.00001 0.00000 -0.00263 -0.00262 -1.00268 D48 0.94583 0.00002 0.00000 -0.00221 -0.00221 0.94362 D49 -0.00370 0.00001 0.00000 0.00362 0.00362 -0.00008 D50 2.15756 0.00000 0.00000 0.00358 0.00358 2.16114 D51 -2.09478 0.00000 0.00000 0.00365 0.00365 -2.09113 D52 -2.16524 0.00001 0.00000 0.00390 0.00390 -2.16134 D53 -0.00398 0.00000 0.00000 0.00386 0.00386 -0.00012 D54 2.02687 0.00000 0.00000 0.00393 0.00393 2.03079 D55 2.08691 0.00001 0.00000 0.00402 0.00402 2.09093 D56 -2.03501 0.00001 0.00000 0.00398 0.00398 -2.03104 D57 -0.00417 0.00001 0.00000 0.00404 0.00404 -0.00013 D58 0.00015 -0.00001 0.00000 0.00021 0.00021 0.00036 D59 2.97304 -0.00001 0.00000 0.00022 0.00022 2.97326 D60 -2.97195 -0.00002 0.00000 -0.00051 -0.00051 -2.97246 D61 0.00095 -0.00002 0.00000 -0.00050 -0.00050 0.00045 D62 -0.00452 0.00001 0.00000 0.00289 0.00289 -0.00163 D63 -1.77604 0.00003 0.00000 0.00219 0.00219 -1.77385 D64 1.85797 0.00006 0.00000 0.00253 0.00253 1.86051 D65 1.77022 -0.00004 0.00000 0.00176 0.00176 1.77197 D66 -0.00130 -0.00002 0.00000 0.00106 0.00106 -0.00025 D67 -2.65047 0.00001 0.00000 0.00140 0.00140 -2.64907 D68 -1.86382 -0.00005 0.00000 0.00175 0.00175 -1.86207 D69 2.64784 -0.00003 0.00000 0.00105 0.00105 2.64889 D70 -0.00132 0.00000 0.00000 0.00139 0.00139 0.00007 D71 1.20498 -0.00002 0.00000 -0.00260 -0.00260 1.20238 D72 -1.94719 -0.00002 0.00000 -0.00129 -0.00129 -1.94848 D73 -0.44178 -0.00001 0.00000 -0.00263 -0.00263 -0.44441 D74 2.68924 -0.00001 0.00000 -0.00132 -0.00132 2.68792 D75 -3.12415 -0.00001 0.00000 -0.00253 -0.00253 -3.12668 D76 0.00687 0.00000 0.00000 -0.00122 -0.00122 0.00565 D77 -1.20127 -0.00002 0.00000 -0.00173 -0.00173 -1.20300 D78 1.94988 0.00000 0.00000 -0.00093 -0.00093 1.94895 D79 3.12740 -0.00002 0.00000 -0.00194 -0.00194 3.12546 D80 -0.00463 0.00000 0.00000 -0.00114 -0.00114 -0.00577 D81 0.44459 0.00001 0.00000 -0.00156 -0.00156 0.44303 D82 -2.68744 0.00002 0.00000 -0.00076 -0.00076 -2.68820 D83 -3.12509 0.00002 0.00000 0.00100 0.00100 -3.12409 D84 0.00894 0.00000 0.00000 0.00037 0.00037 0.00931 D85 3.12345 0.00000 0.00000 0.00154 0.00154 3.12500 D86 -0.00977 0.00000 0.00000 0.00050 0.00050 -0.00926 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.010135 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-8.129128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724689 -1.312045 0.102657 2 6 0 -1.550406 1.395382 0.010978 3 1 0 -1.331962 2.466384 -0.131991 4 1 0 -1.645315 -2.409348 0.033055 5 6 0 -1.187489 0.819614 1.337037 6 1 0 -0.154512 1.146927 1.629721 7 1 0 -1.889335 1.259618 2.099890 8 6 0 -1.285239 -0.699370 1.388370 9 1 0 -0.301376 -1.135836 1.706745 10 1 0 -2.034257 -0.993508 2.176153 11 8 0 -0.194489 2.073352 -2.999554 12 8 0 -0.480988 -2.354146 -2.854973 13 6 0 -2.602718 -0.623428 -0.731169 14 1 0 -3.235332 -1.164307 -1.451306 15 6 0 -2.513155 0.770206 -0.778188 16 1 0 -3.074880 1.337959 -1.535495 17 6 0 0.177245 0.594776 -1.013827 18 1 0 0.811310 1.220500 -0.380669 19 6 0 0.086000 -0.809877 -0.967804 20 1 0 0.636353 -1.470336 -0.293007 21 6 0 -0.286914 -1.266932 -2.335228 22 6 0 -0.139326 1.006259 -2.409612 23 8 0 -0.421034 -0.143009 -3.174347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714579 0.000000 3 H 3.806024 1.102362 0.000000 4 H 1.102370 3.805978 4.888578 0.000000 5 C 2.521160 1.490519 2.211508 3.512288 0.000000 6 H 3.293011 2.151878 2.496194 4.173599 1.122426 7 H 3.260291 2.120580 2.597738 4.218135 1.126116 8 C 1.490485 2.521013 3.512218 2.211461 1.522991 9 H 2.151736 3.292835 4.173613 2.495845 2.178455 10 H 2.120539 3.260197 4.218008 2.597835 2.169917 11 O 4.840056 3.370676 3.109861 5.603233 4.622113 12 O 3.373476 4.839038 5.601455 3.114388 5.305171 13 C 1.392980 2.394522 3.394226 2.165680 2.891836 14 H 2.172250 3.395477 4.306429 2.506314 3.988040 15 C 2.394438 1.393023 2.165596 3.394234 2.496799 16 H 3.395449 2.172302 2.506178 4.306543 3.475969 17 C 2.915452 2.162400 2.560909 3.666395 2.727565 18 H 3.616446 2.400349 2.491522 4.402497 2.665788 19 C 2.162558 2.915305 3.666481 2.560758 3.096660 20 H 2.399193 3.617549 4.404310 2.488789 3.350718 21 C 2.830639 3.766830 4.459150 2.959584 4.318592 22 C 3.768210 2.828749 2.956671 4.461054 3.894979 23 O 3.715497 3.713277 4.110310 4.113707 4.676182 6 7 8 9 10 6 H 0.000000 7 H 1.800935 0.000000 8 C 2.178441 2.169983 0.000000 9 H 2.288779 2.900754 1.122430 0.000000 10 H 2.900601 2.259069 1.126120 1.800965 0.000000 11 O 4.721234 5.434979 5.303923 5.697329 6.291130 12 O 5.698823 6.292328 4.625047 4.725019 5.438401 13 C 3.834276 3.474144 2.496791 3.391483 2.985403 14 H 4.932138 4.505343 3.476031 4.310707 3.824946 15 C 3.391628 2.985299 2.891609 3.834038 3.473925 16 H 4.310874 3.824615 3.987795 4.931947 4.504993 17 C 2.720897 3.795787 3.095839 3.259694 4.193966 18 H 2.231568 3.667177 3.348271 3.338816 4.420002 19 C 3.260991 4.194699 2.728381 2.722043 3.796534 20 H 3.342517 4.422409 2.667195 2.233883 3.668279 21 C 4.643820 5.349904 3.896660 4.044124 4.845670 22 C 4.041810 4.843793 4.318211 4.643191 5.349679 23 O 4.981369 5.651623 4.677047 4.982477 5.652759 11 12 13 14 15 11 O 0.000000 12 O 4.439113 0.000000 13 C 4.268226 3.465207 0.000000 14 H 4.703853 3.312463 1.100613 0.000000 15 C 3.465381 4.266651 1.397300 2.171859 0.000000 16 H 3.313748 4.701163 2.171846 2.508818 1.100633 17 C 2.503495 3.538253 3.048296 3.864123 2.706391 18 H 2.932157 4.535450 3.895960 4.817560 3.378291 19 C 3.538318 2.503528 2.705543 3.375003 3.047658 20 H 4.535793 2.931422 3.376509 4.052808 3.895487 21 C 3.406958 1.220588 2.889645 3.079776 3.395652 22 C 1.220558 3.406964 3.397256 3.900636 2.890040 23 O 2.234755 2.234888 3.310538 3.454301 3.309457 16 17 18 19 20 16 H 0.000000 17 C 3.376503 0.000000 18 H 4.055847 1.092912 0.000000 19 C 3.863500 1.408366 2.234554 0.000000 20 H 4.817005 2.234960 2.697942 1.092906 0.000000 21 C 3.898433 2.329700 3.348688 1.489232 2.250435 22 C 3.080841 1.489212 2.250826 2.329792 3.348912 23 O 3.452825 2.360109 3.344019 2.360218 3.343947 21 22 23 21 C 0.000000 22 C 2.279191 0.000000 23 O 1.409011 1.408899 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 1.303624 1.357672 -0.296103 2 6 0 1.301953 -1.356906 -0.298231 3 1 0 1.151331 -2.443929 -0.193841 4 1 0 1.154120 2.444646 -0.189547 5 6 0 2.401341 -0.762484 0.513961 6 1 0 2.352957 -1.146166 1.567662 7 1 0 3.375299 -1.130768 0.085115 8 6 0 2.402172 0.760507 0.515150 9 1 0 2.354079 1.142611 1.569443 10 1 0 3.376620 1.128300 0.086985 11 8 0 -1.947486 -2.220006 -0.058102 12 8 0 -1.949296 2.219107 -0.057804 13 6 0 0.844262 0.700256 -1.435043 14 1 0 0.346294 1.256945 -2.243420 15 6 0 0.843614 -0.697044 -1.436221 16 1 0 0.345468 -1.251872 -2.245794 17 6 0 -0.276837 -0.704008 1.027332 18 1 0 0.143147 -1.348276 1.803856 19 6 0 -0.277151 0.704358 1.027147 20 1 0 0.142127 1.349666 1.803180 21 6 0 -1.466508 1.139316 0.243532 22 6 0 -1.465886 -1.139875 0.243792 23 8 0 -2.153836 -0.000589 -0.218537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578360 0.8586921 0.6512881 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 468.6679820108 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000701 0.000052 -0.000224 Ang= 0.08 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) = -0.515044313591E-01 A.U. after 12 cycles NFock= 11 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 -0.000028340 -0.000017547 -0.000006895 2 6 -0.000048408 0.000015469 0.000042178 3 1 0.000010012 0.000005423 0.000001063 4 1 -0.000017833 -0.000000828 0.000007385 5 6 -0.000010676 -0.000028903 -0.000011109 6 1 -0.000001155 0.000001193 0.000001250 7 1 -0.000000642 -0.000001257 -0.000000235 8 6 0.000014269 0.000012981 0.000019143 9 1 0.000004683 0.000005506 -0.000000992 10 1 0.000001495 -0.000006182 -0.000000757 11 8 0.000031893 0.000045948 -0.000022544 12 8 0.000000118 0.000041646 0.000017961 13 6 -0.000026908 0.000019165 0.000041495 14 1 -0.000010687 -0.000002192 -0.000010621 15 6 -0.000019284 0.000013451 0.000032847 16 1 0.000012035 -0.000002630 -0.000011622 17 6 0.000051999 0.000008195 -0.000019695 18 1 -0.000029689 0.000035661 -0.000005851 19 6 0.000042734 -0.000064550 -0.000048769 20 1 0.000011842 0.000019473 0.000025197 21 6 0.000016346 -0.000037607 -0.000065712 22 6 -0.000012997 0.000019606 0.000025323 23 8 0.000009193 -0.000082021 -0.000009040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082021 RMS 0.000026252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083189 RMS 0.000017384 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 18 19 20 21 22 23 24 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05117 0.00102 0.00398 0.00872 0.01127 Eigenvalues --- 0.01336 0.01523 0.01703 0.02085 0.02211 Eigenvalues --- 0.02856 0.02919 0.03069 0.03140 0.03580 Eigenvalues --- 0.04075 0.04188 0.04585 0.04735 0.04965 Eigenvalues --- 0.05437 0.05851 0.06291 0.06807 0.07247 Eigenvalues --- 0.07455 0.07688 0.08263 0.10176 0.10826 Eigenvalues --- 0.11112 0.11320 0.11948 0.13436 0.14023 Eigenvalues --- 0.15764 0.16490 0.17732 0.24035 0.28327 Eigenvalues --- 0.29278 0.32135 0.32143 0.32542 0.33150 Eigenvalues --- 0.33343 0.33728 0.35687 0.36502 0.37446 Eigenvalues --- 0.38627 0.40467 0.40880 0.41124 0.42706 Eigenvalues --- 0.47657 0.49391 0.51760 0.67619 0.74721 Eigenvalues --- 0.94957 1.17425 1.27472 Eigenvectors required to have negative eigenvalues: R4 R8 D81 D69 D82 1 -0.49551 -0.48233 0.20353 -0.19986 0.16851 D13 D67 D36 D4 D30 1 0.14505 0.14275 -0.14232 -0.13892 0.13848 RFO step: Lambda0=1.806313992D-08 Lambda=-3.52057240D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099133 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R2 2.81661 0.00001 0.00000 0.00007 0.00007 2.81668 R3 2.63235 0.00001 0.00000 0.00005 0.00005 2.63240 R4 4.08664 0.00008 0.00000 -0.00007 -0.00007 4.08657 R5 2.08316 0.00001 0.00000 0.00003 0.00003 2.08319 R6 2.81667 0.00000 0.00000 0.00002 0.00002 2.81670 R7 2.63243 -0.00001 0.00000 0.00002 0.00002 2.63245 R8 4.08634 0.00007 0.00000 -0.00022 -0.00022 4.08612 R9 2.12108 0.00000 0.00000 0.00002 0.00002 2.12109 R10 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R11 2.87804 -0.00002 0.00000 -0.00004 -0.00004 2.87800 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R13 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R14 2.30652 0.00005 0.00000 0.00001 0.00001 2.30653 R15 2.30658 -0.00004 0.00000 -0.00003 -0.00003 2.30654 R16 2.07986 0.00001 0.00000 0.00001 0.00001 2.07987 R17 2.64051 0.00001 0.00000 -0.00009 -0.00009 2.64043 R18 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07989 R19 2.06530 0.00000 0.00000 0.00000 0.00000 2.06531 R20 2.66143 0.00006 0.00000 0.00016 0.00016 2.66159 R21 2.81420 0.00002 0.00000 0.00007 0.00007 2.81427 R22 2.06529 0.00001 0.00000 0.00002 0.00002 2.06531 R23 2.81424 0.00003 0.00000 0.00004 0.00004 2.81428 R24 2.66264 -0.00003 0.00000 -0.00006 -0.00006 2.66258 R25 2.66243 0.00006 0.00000 0.00009 0.00009 2.66252 A1 2.02907 0.00000 0.00000 -0.00005 -0.00005 2.02903 A2 2.09401 0.00001 0.00000 -0.00001 -0.00001 2.09400 A3 1.71086 0.00000 0.00000 0.00012 0.00012 1.71097 A4 2.09323 -0.00001 0.00000 -0.00007 -0.00007 2.09316 A5 1.65557 -0.00001 0.00000 -0.00028 -0.00028 1.65529 A6 1.68773 0.00003 0.00000 0.00047 0.00047 1.68820 A7 2.02911 0.00000 0.00000 -0.00001 -0.00001 2.02910 A8 2.09382 0.00000 0.00000 -0.00006 -0.00006 2.09376 A9 1.71118 -0.00001 0.00000 0.00016 0.00016 1.71134 A10 2.09315 -0.00001 0.00000 0.00003 0.00003 2.09318 A11 1.65497 -0.00001 0.00000 0.00027 0.00027 1.65525 A12 1.68860 0.00003 0.00000 -0.00031 -0.00031 1.68828 A13 1.92135 0.00000 0.00000 -0.00012 -0.00012 1.92124 A14 1.87548 0.00000 0.00000 0.00005 0.00005 1.87553 A15 1.98191 0.00001 0.00000 0.00008 0.00008 1.98199 A16 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A17 1.91891 0.00000 0.00000 -0.00005 -0.00005 1.91886 A18 1.90378 0.00000 0.00000 0.00003 0.00003 1.90381 A19 1.98212 0.00000 0.00000 -0.00011 -0.00011 1.98202 A20 1.92120 0.00000 0.00000 0.00009 0.00009 1.92129 A21 1.87546 0.00000 0.00000 -0.00001 -0.00001 1.87545 A22 1.91892 0.00000 0.00000 -0.00003 -0.00003 1.91890 A23 1.90369 0.00000 0.00000 0.00009 0.00009 1.90377 A24 1.85774 0.00000 0.00000 -0.00003 -0.00003 1.85771 A25 2.10717 0.00001 0.00000 0.00000 0.00000 2.10717 A26 2.06325 0.00000 0.00000 0.00000 0.00000 2.06325 A27 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A28 2.06332 0.00001 0.00000 -0.00001 -0.00001 2.06331 A29 2.10716 0.00000 0.00000 -0.00004 -0.00004 2.10712 A30 2.10010 0.00000 0.00000 0.00001 0.00001 2.10010 A31 1.54779 -0.00003 0.00000 -0.00053 -0.00053 1.54725 A32 1.87760 0.00000 0.00000 0.00000 0.00000 1.87760 A33 1.74371 0.00004 0.00000 0.00091 0.00091 1.74462 A34 2.20145 0.00002 0.00000 0.00033 0.00033 2.20179 A35 2.10380 -0.00001 0.00000 -0.00039 -0.00039 2.10341 A36 1.86757 -0.00001 0.00000 -0.00010 -0.00010 1.86747 A37 1.87761 -0.00002 0.00000 -0.00003 -0.00003 1.87757 A38 1.54647 -0.00001 0.00000 0.00038 0.00038 1.54685 A39 1.74526 0.00004 0.00000 -0.00031 -0.00031 1.74495 A40 2.20219 0.00000 0.00000 -0.00020 -0.00020 2.20199 A41 1.86744 0.00000 0.00000 0.00005 0.00005 1.86749 A42 2.10315 0.00000 0.00000 0.00012 0.00012 2.10326 A43 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35204 A44 2.02838 -0.00001 0.00000 0.00002 0.00002 2.02840 A45 1.90271 0.00001 0.00000 -0.00001 -0.00001 1.90270 A46 2.35208 -0.00001 0.00000 -0.00007 -0.00007 2.35201 A47 2.02837 0.00002 0.00000 0.00004 0.00004 2.02841 A48 1.90271 -0.00001 0.00000 0.00003 0.00003 1.90274 A49 1.88430 0.00001 0.00000 0.00003 0.00003 1.88432 D1 2.96446 0.00001 0.00000 -0.00010 -0.00010 2.96436 D2 0.80447 0.00001 0.00000 -0.00006 -0.00006 0.80442 D3 -1.21171 0.00001 0.00000 -0.00006 -0.00006 -1.21177 D4 -0.56170 0.00000 0.00000 -0.00044 -0.00044 -0.56214 D5 -2.72169 -0.00001 0.00000 -0.00040 -0.00040 -2.72208 D6 1.54531 -0.00001 0.00000 -0.00040 -0.00040 1.54491 D7 1.19419 0.00002 0.00000 -0.00007 -0.00007 1.19412 D8 -0.96579 0.00002 0.00000 -0.00003 -0.00003 -0.96582 D9 -2.98197 0.00002 0.00000 -0.00004 -0.00004 -2.98201 D10 0.01870 -0.00001 0.00000 -0.00011 -0.00011 0.01859 D11 -2.95342 -0.00001 0.00000 -0.00002 -0.00002 -2.95343 D12 -2.72399 0.00000 0.00000 0.00026 0.00026 -2.72373 D13 0.58708 0.00001 0.00000 0.00034 0.00034 0.58743 D14 1.82161 0.00000 0.00000 0.00032 0.00032 1.82192 D15 -1.15051 0.00001 0.00000 0.00041 0.00041 -1.15010 D16 3.12879 0.00000 0.00000 -0.00147 -0.00147 3.12731 D17 -0.92544 -0.00001 0.00000 -0.00155 -0.00155 -0.92699 D18 1.18199 -0.00001 0.00000 -0.00139 -0.00139 1.18061 D19 -1.10519 -0.00001 0.00000 -0.00156 -0.00156 -1.10675 D20 1.12377 -0.00002 0.00000 -0.00164 -0.00164 1.12213 D21 -3.05199 -0.00001 0.00000 -0.00147 -0.00147 -3.05346 D22 1.00570 -0.00002 0.00000 -0.00160 -0.00160 1.00410 D23 -3.04853 -0.00003 0.00000 -0.00168 -0.00168 -3.05021 D24 -0.94110 -0.00003 0.00000 -0.00151 -0.00151 -0.94261 D25 -0.80496 0.00001 0.00000 -0.00054 -0.00054 -0.80549 D26 1.21128 0.00000 0.00000 -0.00056 -0.00056 1.21072 D27 -2.96489 0.00000 0.00000 -0.00044 -0.00044 -2.96533 D28 2.72190 0.00001 0.00000 -0.00041 -0.00041 2.72149 D29 -1.54504 0.00001 0.00000 -0.00044 -0.00044 -1.54549 D30 0.56197 0.00001 0.00000 -0.00032 -0.00032 0.56165 D31 0.96537 -0.00001 0.00000 -0.00022 -0.00022 0.96515 D32 2.98161 -0.00001 0.00000 -0.00025 -0.00024 2.98136 D33 -1.19456 -0.00001 0.00000 -0.00012 -0.00012 -1.19469 D34 2.95348 0.00000 0.00000 0.00033 0.00033 2.95381 D35 -0.01872 0.00001 0.00000 0.00058 0.00058 -0.01814 D36 -0.58770 0.00000 0.00000 0.00022 0.00022 -0.58748 D37 2.72329 0.00000 0.00000 0.00047 0.00047 2.72376 D38 1.14970 0.00000 0.00000 0.00035 0.00035 1.15005 D39 -1.82250 0.00000 0.00000 0.00060 0.00060 -1.82189 D40 0.92867 -0.00001 0.00000 -0.00160 -0.00160 0.92707 D41 -3.12585 0.00000 0.00000 -0.00145 -0.00145 -3.12730 D42 -1.17955 0.00000 0.00000 -0.00118 -0.00118 -1.18073 D43 -1.12050 -0.00001 0.00000 -0.00167 -0.00167 -1.12218 D44 1.10816 0.00000 0.00000 -0.00152 -0.00152 1.10664 D45 3.05446 0.00000 0.00000 -0.00125 -0.00125 3.05321 D46 3.05184 -0.00001 0.00000 -0.00170 -0.00170 3.05014 D47 -1.00268 0.00001 0.00000 -0.00155 -0.00155 -1.00423 D48 0.94362 0.00001 0.00000 -0.00128 -0.00128 0.94234 D49 -0.00008 0.00000 0.00000 0.00042 0.00042 0.00034 D50 2.16114 0.00000 0.00000 0.00044 0.00044 2.16158 D51 -2.09113 0.00000 0.00000 0.00044 0.00044 -2.09069 D52 -2.16134 0.00000 0.00000 0.00054 0.00054 -2.16080 D53 -0.00012 0.00000 0.00000 0.00057 0.00057 0.00045 D54 2.03079 0.00000 0.00000 0.00057 0.00057 2.03136 D55 2.09093 0.00000 0.00000 0.00055 0.00055 2.09148 D56 -2.03104 0.00000 0.00000 0.00058 0.00058 -2.03046 D57 -0.00013 0.00000 0.00000 0.00058 0.00058 0.00045 D58 0.00036 -0.00001 0.00000 -0.00020 -0.00020 0.00016 D59 2.97326 -0.00001 0.00000 -0.00046 -0.00046 2.97281 D60 -2.97246 0.00000 0.00000 -0.00012 -0.00012 -2.97258 D61 0.00045 -0.00001 0.00000 -0.00037 -0.00037 0.00007 D62 -0.00163 0.00000 0.00000 0.00174 0.00174 0.00011 D63 -1.77385 0.00003 0.00000 0.00135 0.00135 -1.77250 D64 1.86051 0.00004 0.00000 0.00139 0.00139 1.86190 D65 1.77197 -0.00002 0.00000 0.00119 0.00119 1.77316 D66 -0.00025 0.00000 0.00000 0.00080 0.00080 0.00056 D67 -2.64907 0.00001 0.00000 0.00084 0.00084 -2.64823 D68 -1.86207 -0.00004 0.00000 0.00075 0.00075 -1.86132 D69 2.64889 -0.00001 0.00000 0.00036 0.00036 2.64926 D70 0.00007 -0.00001 0.00000 0.00040 0.00040 0.00047 D71 1.20238 0.00001 0.00000 -0.00029 -0.00029 1.20209 D72 -1.94848 -0.00001 0.00000 -0.00048 -0.00048 -1.94896 D73 -0.44441 0.00002 0.00000 -0.00013 -0.00013 -0.44453 D74 2.68792 0.00000 0.00000 -0.00032 -0.00032 2.68760 D75 -3.12668 0.00002 0.00000 0.00005 0.00005 -3.12663 D76 0.00565 0.00000 0.00000 -0.00014 -0.00014 0.00551 D77 -1.20300 0.00000 0.00000 -0.00072 -0.00072 -1.20372 D78 1.94895 0.00000 0.00000 -0.00068 -0.00068 1.94827 D79 3.12546 0.00000 0.00000 -0.00057 -0.00057 3.12489 D80 -0.00577 0.00001 0.00000 -0.00054 -0.00054 -0.00630 D81 0.44303 0.00001 0.00000 -0.00043 -0.00043 0.44260 D82 -2.68820 0.00002 0.00000 -0.00039 -0.00039 -2.68860 D83 -3.12409 0.00000 0.00000 0.00047 0.00047 -3.12361 D84 0.00931 -0.00001 0.00000 0.00045 0.00045 0.00975 D85 3.12500 -0.00001 0.00000 -0.00035 -0.00035 3.12465 D86 -0.00926 0.00000 0.00000 -0.00019 -0.00019 -0.00946 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-1.670005D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724973 -1.311793 0.102036 2 6 0 -1.550244 1.395614 0.011664 3 1 0 -1.331815 2.466716 -0.130695 4 1 0 -1.645893 -2.409077 0.031952 5 6 0 -1.187227 0.819082 1.337377 6 1 0 -0.153999 1.145855 1.629815 7 1 0 -1.888608 1.259063 2.100663 8 6 0 -1.285507 -0.699865 1.388142 9 1 0 -0.301847 -1.136759 1.706553 10 1 0 -2.034761 -0.994123 2.175650 11 8 0 -0.195790 2.072308 -3.001096 12 8 0 -0.478648 -2.355370 -2.853819 13 6 0 -2.603023 -0.622598 -0.731330 14 1 0 -3.235856 -1.163015 -1.451633 15 6 0 -2.513144 0.770989 -0.777768 16 1 0 -3.074548 1.339174 -1.534985 17 6 0 0.176715 0.595339 -1.014317 18 1 0 0.810600 1.222081 -0.381984 19 6 0 0.086222 -0.809419 -0.967394 20 1 0 0.636792 -1.468957 -0.291859 21 6 0 -0.285882 -1.267660 -2.334664 22 6 0 -0.140091 1.005632 -2.410436 23 8 0 -0.420980 -0.144381 -3.174434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714544 0.000000 3 H 3.806030 1.102378 0.000000 4 H 1.102360 3.805947 4.888605 0.000000 5 C 2.521085 1.490532 2.211524 3.512197 0.000000 6 H 3.292735 2.151811 2.496261 4.173303 1.122435 7 H 3.260458 2.120625 2.597576 4.218261 1.126110 8 C 1.490521 2.521073 3.512299 2.211455 1.522970 9 H 2.151836 3.293031 4.173888 2.495905 2.178417 10 H 2.120557 3.260129 4.217911 2.597837 2.169961 11 O 4.839418 3.371822 3.112123 5.602231 4.623405 12 O 3.373345 4.840371 5.603197 3.113361 5.305220 13 C 1.393004 2.394486 3.394199 2.165689 2.891794 14 H 2.172277 3.395454 4.306413 2.506327 3.988003 15 C 2.394420 1.393032 2.165579 3.394199 2.496840 16 H 3.395411 2.172283 2.506092 4.306475 3.476053 17 C 2.915444 2.162282 2.560958 3.666482 2.727795 18 H 3.617170 2.399719 2.490422 4.403522 2.666444 19 C 2.162518 2.915261 3.666600 2.560824 3.096072 20 H 2.399539 3.616769 4.403511 2.489845 3.349116 21 C 2.830271 3.767877 4.460608 2.958603 4.318658 22 C 3.767602 2.829697 2.958410 4.460150 3.895818 23 O 3.714633 3.714571 4.112395 4.112197 4.676733 6 7 8 9 10 6 H 0.000000 7 H 1.800939 0.000000 8 C 2.178394 2.169980 0.000000 9 H 2.288684 2.900533 1.122430 0.000000 10 H 2.900812 2.259166 1.126117 1.800941 0.000000 11 O 4.722859 5.436445 5.304511 5.698360 6.291543 12 O 5.697978 6.292774 4.624495 4.723692 5.437835 13 C 3.834077 3.474366 2.496794 3.391614 2.985212 14 H 4.931941 4.505590 3.476016 4.310827 3.824701 15 C 3.391541 2.985569 2.891655 3.834212 3.473780 16 H 4.310793 3.825023 3.987858 4.932107 4.504914 17 C 2.721006 3.795943 3.096361 3.260723 4.194390 18 H 2.232397 3.667509 3.349759 3.341204 4.421440 19 C 3.259801 4.194227 2.728038 2.721716 3.796237 20 H 3.339973 4.420848 2.666297 2.232722 3.667597 21 C 4.643226 5.350251 3.896271 4.043368 4.845239 22 C 4.042707 4.844744 4.318552 4.643877 5.349858 23 O 4.981646 5.652453 4.676864 4.982272 5.652411 11 12 13 14 15 11 O 0.000000 12 O 4.439148 0.000000 13 C 4.267215 3.467049 0.000000 14 H 4.702144 3.315122 1.100620 0.000000 15 C 3.465076 4.268874 1.397253 2.171814 0.000000 16 H 3.312735 4.704006 2.171806 2.508768 1.100630 17 C 2.503496 3.538355 3.048015 3.863767 2.705948 18 H 2.931800 4.535447 3.895857 4.817326 3.377485 19 C 3.538336 2.503526 2.706042 3.375754 3.048008 20 H 4.535826 2.931480 3.377256 4.054143 3.895583 21 C 3.406998 1.220571 2.890662 3.081077 3.397162 22 C 1.220565 3.406985 3.396551 3.899500 2.889991 23 O 2.234831 2.234858 3.310401 3.453865 3.310447 16 17 18 19 20 16 H 0.000000 17 C 3.375663 0.000000 18 H 4.054318 1.092913 0.000000 19 C 3.863816 1.408451 2.234820 0.000000 20 H 4.817157 2.234934 2.698150 1.092916 0.000000 21 C 3.900221 2.329824 3.348738 1.489253 2.250534 22 C 3.080374 1.489246 2.250617 2.329806 3.348956 23 O 3.454005 2.360197 3.343917 2.360202 3.344042 21 22 23 21 C 0.000000 22 C 2.279223 0.000000 23 O 1.408978 1.408944 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 1.302658 1.357460 -0.297812 2 6 0 1.303232 -1.357083 -0.296449 3 1 0 1.153648 -2.444147 -0.190837 4 1 0 1.152321 2.444457 -0.192767 5 6 0 2.401873 -0.760659 0.515309 6 1 0 2.353188 -1.142825 1.569557 7 1 0 3.376290 -1.128935 0.087514 8 6 0 2.401694 0.762310 0.514328 9 1 0 2.353394 1.145858 1.568087 10 1 0 3.375848 1.130231 0.085611 11 8 0 -1.947549 -2.220048 -0.057911 12 8 0 -1.949930 2.219099 -0.057589 13 6 0 0.844181 0.698182 -1.436062 14 1 0 0.346009 1.253422 -2.245319 15 6 0 0.844571 -0.699071 -1.435390 16 1 0 0.346757 -1.255346 -2.244170 17 6 0 -0.276852 -0.703898 1.027239 18 1 0 0.142655 -1.348264 1.803941 19 6 0 -0.277174 0.704553 1.026699 20 1 0 0.142412 1.349885 1.802559 21 6 0 -1.466812 1.139377 0.243397 22 6 0 -1.465923 -1.139845 0.243711 23 8 0 -2.153923 -0.000587 -0.218749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578272 0.8585562 0.6512072 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 468.6574954394 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\endo\TS_berny_AM1_opt&freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000340 0.000036 -0.000127 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046215622E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007092 -0.000014089 0.000021702 2 6 -0.000030640 0.000016182 0.000030000 3 1 0.000014591 -0.000005829 0.000003328 4 1 -0.000011319 -0.000006346 0.000000773 5 6 0.000005976 -0.000003968 -0.000011574 6 1 -0.000001289 0.000002346 0.000002087 7 1 -0.000003631 -0.000000901 -0.000002145 8 6 -0.000004205 0.000006673 -0.000003020 9 1 0.000000632 0.000000911 -0.000002783 10 1 -0.000000694 -0.000000705 0.000000620 11 8 0.000023697 0.000014274 -0.000017708 12 8 -0.000012220 0.000006248 0.000005708 13 6 -0.000021206 -0.000008820 0.000021182 14 1 -0.000007297 -0.000003026 -0.000006353 15 6 -0.000019256 0.000016029 0.000015175 16 1 -0.000004156 0.000002127 -0.000003121 17 6 0.000018683 -0.000020560 -0.000034505 18 1 -0.000012085 0.000005370 0.000011841 19 6 0.000021464 -0.000013068 -0.000048574 20 1 0.000004968 0.000014333 0.000007760 21 6 0.000024933 0.000010685 0.000002469 22 6 -0.000018841 0.000001027 0.000013559 23 8 0.000024802 -0.000018894 -0.000006422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048574 RMS 0.000014579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052180 RMS 0.000010420 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 18 19 20 21 22 23 24 30 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 --- -0.05135 0.00137 0.00430 0.00882 0.01064 Eigenvalues --- 0.01323 0.01518 0.01733 0.02097 0.02188 Eigenvalues --- 0.02858 0.02917 0.03076 0.03144 0.03577 Eigenvalues --- 0.04078 0.04190 0.04584 0.04727 0.04963 Eigenvalues --- 0.05425 0.05791 0.06290 0.06806 0.07248 Eigenvalues --- 0.07455 0.07689 0.08262 0.10179 0.10820 Eigenvalues --- 0.11106 0.11318 0.11947 0.13439 0.14052 Eigenvalues --- 0.15758 0.16508 0.17723 0.23944 0.28356 Eigenvalues --- 0.29294 0.32135 0.32143 0.32542 0.33118 Eigenvalues --- 0.33350 0.33743 0.35734 0.36505 0.37450 Eigenvalues --- 0.38623 0.40471 0.40881 0.41124 0.42674 Eigenvalues --- 0.47626 0.49394 0.51780 0.67617 0.74721 Eigenvalues --- 0.94895 1.17438 1.27447 Eigenvectors required to have negative eigenvalues: R4 R8 D81 D69 D82 1 -0.49168 -0.48572 0.20479 -0.19942 0.16555 D36 D13 D30 D67 D4 1 -0.14603 0.14340 0.14044 0.13959 -0.13893 RFO step: Lambda0=3.390220767D-09 Lambda=-6.71356489D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016050 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 0.00001 0.00000 0.00002 0.00002 2.08318 R2 2.81668 -0.00001 0.00000 -0.00001 -0.00001 2.81667 R3 2.63240 0.00001 0.00000 0.00004 0.00004 2.63244 R4 4.08657 0.00005 0.00000 -0.00010 -0.00010 4.08647 R5 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R6 2.81670 -0.00001 0.00000 -0.00002 -0.00002 2.81668 R7 2.63245 0.00001 0.00000 0.00000 0.00000 2.63245 R8 4.08612 0.00005 0.00000 0.00006 0.00006 4.08618 R9 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R10 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R11 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 R15 2.30654 -0.00001 0.00000 0.00000 0.00000 2.30655 R16 2.07987 0.00001 0.00000 0.00001 0.00001 2.07988 R17 2.64043 0.00002 0.00000 0.00001 0.00001 2.64043 R18 2.07989 0.00001 0.00000 0.00000 0.00000 2.07988 R19 2.06531 0.00000 0.00000 0.00001 0.00001 2.06532 R20 2.66159 0.00001 0.00000 0.00003 0.00003 2.66162 R21 2.81427 0.00001 0.00000 -0.00001 -0.00001 2.81426 R22 2.06531 0.00000 0.00000 0.00000 0.00000 2.06532 R23 2.81428 -0.00001 0.00000 -0.00005 -0.00005 2.81423 R24 2.66258 -0.00001 0.00000 -0.00002 -0.00002 2.66256 R25 2.66252 0.00001 0.00000 0.00004 0.00004 2.66255 A1 2.02903 0.00000 0.00000 0.00004 0.00004 2.02907 A2 2.09400 0.00000 0.00000 -0.00012 -0.00012 2.09389 A3 1.71097 0.00000 0.00000 0.00020 0.00020 1.71118 A4 2.09316 -0.00001 0.00000 -0.00002 -0.00002 2.09314 A5 1.65529 -0.00001 0.00000 -0.00006 -0.00006 1.65523 A6 1.68820 0.00002 0.00000 0.00010 0.00010 1.68831 A7 2.02910 0.00000 0.00000 -0.00008 -0.00008 2.02902 A8 2.09376 0.00001 0.00000 0.00013 0.00013 2.09389 A9 1.71134 -0.00001 0.00000 -0.00016 -0.00016 1.71118 A10 2.09318 0.00000 0.00000 0.00001 0.00001 2.09319 A11 1.65525 -0.00001 0.00000 0.00002 0.00002 1.65527 A12 1.68828 0.00002 0.00000 -0.00004 -0.00004 1.68824 A13 1.92124 0.00000 0.00000 0.00002 0.00002 1.92126 A14 1.87553 0.00000 0.00000 -0.00003 -0.00003 1.87550 A15 1.98199 0.00001 0.00000 0.00002 0.00002 1.98201 A16 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A17 1.91886 0.00000 0.00000 0.00002 0.00002 1.91888 A18 1.90381 0.00000 0.00000 -0.00002 -0.00002 1.90379 A19 1.98202 0.00001 0.00000 -0.00001 -0.00001 1.98201 A20 1.92129 0.00000 0.00000 -0.00001 -0.00001 1.92128 A21 1.87545 0.00000 0.00000 0.00002 0.00002 1.87547 A22 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91888 A23 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 2.10717 0.00000 0.00000 0.00000 0.00000 2.10717 A26 2.06325 0.00000 0.00000 0.00001 0.00001 2.06327 A27 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10012 A28 2.06331 0.00000 0.00000 -0.00002 -0.00002 2.06329 A29 2.10712 0.00000 0.00000 0.00001 0.00001 2.10713 A30 2.10010 0.00000 0.00000 0.00000 0.00000 2.10011 A31 1.54725 -0.00002 0.00000 -0.00020 -0.00020 1.54705 A32 1.87760 0.00000 0.00000 -0.00002 -0.00002 1.87758 A33 1.74462 0.00003 0.00000 0.00024 0.00024 1.74486 A34 2.20179 0.00000 0.00000 0.00005 0.00005 2.20184 A35 2.10341 0.00000 0.00000 -0.00006 -0.00006 2.10335 A36 1.86747 0.00000 0.00000 0.00001 0.00001 1.86749 A37 1.87757 0.00000 0.00000 0.00001 0.00001 1.87759 A38 1.54685 -0.00001 0.00000 0.00006 0.00006 1.54691 A39 1.74495 0.00002 0.00000 0.00009 0.00009 1.74504 A40 2.20199 0.00000 0.00000 -0.00009 -0.00009 2.20190 A41 1.86749 0.00000 0.00000 -0.00002 -0.00002 1.86747 A42 2.10326 0.00000 0.00000 0.00004 0.00004 2.10330 A43 2.35204 0.00000 0.00000 -0.00003 -0.00003 2.35201 A44 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A45 1.90270 0.00001 0.00000 0.00004 0.00004 1.90274 A46 2.35201 0.00000 0.00000 0.00003 0.00003 2.35203 A47 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A48 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A49 1.88432 0.00000 0.00000 -0.00001 -0.00001 1.88431 D1 2.96436 0.00000 0.00000 0.00029 0.00029 2.96465 D2 0.80442 0.00000 0.00000 0.00033 0.00033 0.80474 D3 -1.21177 0.00000 0.00000 0.00031 0.00031 -1.21146 D4 -0.56214 -0.00001 0.00000 0.00001 0.00001 -0.56213 D5 -2.72208 -0.00001 0.00000 0.00004 0.00004 -2.72204 D6 1.54491 -0.00001 0.00000 0.00003 0.00003 1.54494 D7 1.19412 0.00001 0.00000 0.00009 0.00009 1.19421 D8 -0.96582 0.00001 0.00000 0.00012 0.00012 -0.96570 D9 -2.98201 0.00001 0.00000 0.00011 0.00011 -2.98190 D10 0.01859 -0.00001 0.00000 -0.00017 -0.00017 0.01842 D11 -2.95343 -0.00001 0.00000 -0.00017 -0.00017 -2.95360 D12 -2.72373 0.00000 0.00000 0.00009 0.00009 -2.72364 D13 0.58743 0.00001 0.00000 0.00009 0.00009 0.58752 D14 1.82192 0.00001 0.00000 0.00011 0.00011 1.82203 D15 -1.15010 0.00001 0.00000 0.00011 0.00011 -1.14999 D16 3.12731 0.00000 0.00000 -0.00025 -0.00025 3.12706 D17 -0.92699 -0.00001 0.00000 -0.00033 -0.00033 -0.92732 D18 1.18061 -0.00001 0.00000 -0.00027 -0.00027 1.18034 D19 -1.10675 0.00000 0.00000 -0.00019 -0.00019 -1.10694 D20 1.12213 -0.00001 0.00000 -0.00026 -0.00026 1.12187 D21 -3.05346 -0.00001 0.00000 -0.00020 -0.00020 -3.05366 D22 1.00410 -0.00001 0.00000 -0.00020 -0.00020 1.00389 D23 -3.05021 -0.00001 0.00000 -0.00028 -0.00028 -3.05049 D24 -0.94261 -0.00001 0.00000 -0.00022 -0.00022 -0.94283 D25 -0.80549 0.00001 0.00000 0.00029 0.00029 -0.80520 D26 1.21072 0.00001 0.00000 0.00028 0.00028 1.21100 D27 -2.96533 0.00001 0.00000 0.00025 0.00025 -2.96508 D28 2.72149 0.00001 0.00000 0.00008 0.00008 2.72157 D29 -1.54549 0.00001 0.00000 0.00007 0.00007 -1.54542 D30 0.56165 0.00001 0.00000 0.00003 0.00003 0.56168 D31 0.96515 -0.00001 0.00000 0.00011 0.00011 0.96526 D32 2.98136 -0.00001 0.00000 0.00010 0.00010 2.98146 D33 -1.19469 -0.00001 0.00000 0.00007 0.00007 -1.19462 D34 2.95381 0.00000 0.00000 -0.00010 -0.00010 2.95371 D35 -0.01814 0.00000 0.00000 -0.00005 -0.00005 -0.01818 D36 -0.58748 0.00000 0.00000 0.00007 0.00007 -0.58741 D37 2.72376 0.00000 0.00000 0.00013 0.00013 2.72389 D38 1.15005 -0.00001 0.00000 0.00008 0.00008 1.15013 D39 -1.82189 -0.00001 0.00000 0.00013 0.00013 -1.82176 D40 0.92707 0.00000 0.00000 -0.00025 -0.00025 0.92682 D41 -3.12730 -0.00001 0.00000 -0.00028 -0.00028 -3.12757 D42 -1.18073 0.00000 0.00000 -0.00017 -0.00017 -1.18090 D43 -1.12218 0.00000 0.00000 -0.00015 -0.00015 -1.12233 D44 1.10664 0.00000 0.00000 -0.00018 -0.00018 1.10647 D45 3.05321 0.00001 0.00000 -0.00007 -0.00007 3.05314 D46 3.05014 0.00001 0.00000 -0.00016 -0.00016 3.04998 D47 -1.00423 0.00000 0.00000 -0.00019 -0.00019 -1.00441 D48 0.94234 0.00001 0.00000 -0.00008 -0.00008 0.94226 D49 0.00034 0.00000 0.00000 -0.00005 -0.00005 0.00028 D50 2.16158 0.00000 0.00000 -0.00008 -0.00008 2.16150 D51 -2.09069 0.00000 0.00000 -0.00008 -0.00008 -2.09077 D52 -2.16080 0.00000 0.00000 -0.00010 -0.00010 -2.16090 D53 0.00045 0.00000 0.00000 -0.00013 -0.00013 0.00032 D54 2.03136 0.00000 0.00000 -0.00013 -0.00013 2.03123 D55 2.09148 0.00000 0.00000 -0.00009 -0.00009 2.09139 D56 -2.03046 0.00000 0.00000 -0.00012 -0.00012 -2.03058 D57 0.00045 0.00000 0.00000 -0.00012 -0.00012 0.00033 D58 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00003 D59 2.97281 0.00000 0.00000 -0.00018 -0.00018 2.97262 D60 -2.97258 0.00000 0.00000 -0.00013 -0.00013 -2.97270 D61 0.00007 0.00000 0.00000 -0.00018 -0.00018 -0.00011 D62 0.00011 0.00000 0.00000 0.00019 0.00019 0.00030 D63 -1.77250 0.00002 0.00000 0.00015 0.00015 -1.77235 D64 1.86190 0.00003 0.00000 0.00029 0.00029 1.86219 D65 1.77316 -0.00002 0.00000 -0.00006 -0.00006 1.77310 D66 0.00056 0.00000 0.00000 -0.00011 -0.00011 0.00045 D67 -2.64823 0.00001 0.00000 0.00004 0.00004 -2.64819 D68 -1.86132 -0.00003 0.00000 -0.00008 -0.00008 -1.86140 D69 2.64926 -0.00001 0.00000 -0.00012 -0.00012 2.64913 D70 0.00047 -0.00001 0.00000 0.00002 0.00002 0.00049 D71 1.20209 0.00001 0.00000 -0.00002 -0.00002 1.20207 D72 -1.94896 -0.00001 0.00000 -0.00009 -0.00009 -1.94904 D73 -0.44453 0.00001 0.00000 0.00008 0.00008 -0.44445 D74 2.68760 -0.00001 0.00000 0.00001 0.00001 2.68762 D75 -3.12663 0.00002 0.00000 0.00006 0.00006 -3.12657 D76 0.00551 0.00000 0.00000 -0.00001 -0.00001 0.00550 D77 -1.20372 0.00001 0.00000 -0.00001 -0.00001 -1.20374 D78 1.94827 0.00001 0.00000 0.00002 0.00002 1.94828 D79 3.12489 0.00000 0.00000 -0.00006 -0.00006 3.12483 D80 -0.00630 0.00001 0.00000 -0.00003 -0.00003 -0.00633 D81 0.44260 0.00001 0.00000 0.00012 0.00012 0.44272 D82 -2.68860 0.00001 0.00000 0.00015 0.00015 -2.68845 D83 -3.12361 0.00000 0.00000 0.00005 0.00005 -3.12357 D84 0.00975 -0.00001 0.00000 0.00002 0.00002 0.00977 D85 3.12465 -0.00001 0.00000 -0.00006 -0.00006 3.12459 D86 -0.00946 0.00000 0.00000 -0.00001 -0.00001 -0.00947 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000705 0.001800 YES RMS Displacement 0.000161 0.001200 YES Predicted change in Energy=-3.187266D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1024 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4905 -DE/DX = 0.0 ! ! R3 R(1,13) 1.393 -DE/DX = 0.0 ! ! R4 R(1,19) 2.1625 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,5) 1.4905 -DE/DX = 0.0 ! ! R7 R(2,15) 1.393 -DE/DX = 0.0 ! ! R8 R(2,17) 2.1623 -DE/DX = 0.0 ! ! R9 R(5,6) 1.1224 -DE/DX = 0.0 ! ! R10 R(5,7) 1.1261 -DE/DX = 0.0 ! ! R11 R(5,8) 1.523 -DE/DX = 0.0 ! ! R12 R(8,9) 1.1224 -DE/DX = 0.0 ! ! R13 R(8,10) 1.1261 -DE/DX = 0.0 ! ! R14 R(11,22) 1.2206 -DE/DX = 0.0 ! ! R15 R(12,21) 1.2206 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1006 -DE/DX = 0.0 ! ! R17 R(13,15) 1.3973 -DE/DX = 0.0 ! ! R18 R(15,16) 1.1006 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0929 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4085 -DE/DX = 0.0 ! ! R21 R(17,22) 1.4892 -DE/DX = 0.0 ! ! R22 R(19,20) 1.0929 -DE/DX = 0.0 ! ! R23 R(19,21) 1.4893 -DE/DX = 0.0 ! ! R24 R(21,23) 1.409 -DE/DX = 0.0 ! ! R25 R(22,23) 1.4089 -DE/DX = 0.0 ! ! A1 A(4,1,8) 116.2547 -DE/DX = 0.0 ! ! A2 A(4,1,13) 119.9775 -DE/DX = 0.0 ! ! A3 A(4,1,19) 98.0315 -DE/DX = 0.0 ! ! A4 A(8,1,13) 119.9293 -DE/DX = 0.0 ! ! A5 A(8,1,19) 94.8412 -DE/DX = 0.0 ! ! A6 A(13,1,19) 96.7268 -DE/DX = 0.0 ! ! A7 A(3,2,5) 116.2586 -DE/DX = 0.0 ! ! A8 A(3,2,15) 119.9636 -DE/DX = 0.0 ! ! A9 A(3,2,17) 98.0525 -DE/DX = 0.0 ! ! A10 A(5,2,15) 119.9304 -DE/DX = 0.0 ! ! A11 A(5,2,17) 94.8387 -DE/DX = 0.0 ! ! A12 A(15,2,17) 96.7316 -DE/DX = 0.0 ! ! A13 A(2,5,6) 110.0789 -DE/DX = 0.0 ! ! A14 A(2,5,7) 107.4601 -DE/DX = 0.0 ! ! A15 A(2,5,8) 113.5597 -DE/DX = 0.0 ! ! A16 A(6,5,7) 106.4389 -DE/DX = 0.0 ! ! A17 A(6,5,8) 109.9426 -DE/DX = 0.0 ! ! A18 A(7,5,8) 109.0801 -DE/DX = 0.0 ! ! A19 A(1,8,5) 113.5611 -DE/DX = 0.0 ! ! A20 A(1,8,9) 110.0819 -DE/DX = 0.0 ! ! A21 A(1,8,10) 107.4552 -DE/DX = 0.0 ! ! A22 A(5,8,9) 109.9447 -DE/DX = 0.0 ! ! A23 A(5,8,10) 109.0783 -DE/DX = 0.0 ! ! A24 A(9,8,10) 106.439 -DE/DX = 0.0 ! ! A25 A(1,13,14) 120.7319 -DE/DX = 0.0 ! ! A26 A(1,13,15) 118.2158 -DE/DX = 0.0 ! ! A27 A(14,13,15) 120.3286 -DE/DX = 0.0 ! ! A28 A(2,15,13) 118.2191 -DE/DX = 0.0 ! ! A29 A(2,15,16) 120.7293 -DE/DX = 0.0 ! ! A30 A(13,15,16) 120.3271 -DE/DX = 0.0 ! ! A31 A(2,17,18) 88.651 -DE/DX = 0.0 ! ! A32 A(2,17,19) 107.5786 -DE/DX = 0.0 ! ! A33 A(2,17,22) 99.9594 -DE/DX = 0.0 ! ! A34 A(18,17,19) 126.1532 -DE/DX = 0.0 ! ! A35 A(18,17,22) 120.5165 -DE/DX = 0.0 ! ! A36 A(19,17,22) 106.9984 -DE/DX = 0.0 ! ! A37 A(1,19,17) 107.577 -DE/DX = 0.0 ! ! A38 A(1,19,20) 88.6282 -DE/DX = 0.0 ! ! A39 A(1,19,21) 99.9783 -DE/DX = 0.0 ! ! A40 A(17,19,20) 126.1647 -DE/DX = 0.0 ! ! A41 A(17,19,21) 106.9992 -DE/DX = 0.0 ! ! A42 A(20,19,21) 120.5081 -DE/DX = 0.0 ! ! A43 A(12,21,19) 134.7621 -DE/DX = 0.0 ! ! A44 A(12,21,23) 116.2188 -DE/DX = 0.0 ! ! A45 A(19,21,23) 109.0168 -DE/DX = 0.0 ! ! A46 A(11,22,17) 134.76 -DE/DX = 0.0 ! ! A47 A(11,22,23) 116.2194 -DE/DX = 0.0 ! ! A48 A(17,22,23) 109.0187 -DE/DX = 0.0 ! ! A49 A(21,23,22) 107.9637 -DE/DX = 0.0 ! ! D1 D(4,1,8,5) 169.8453 -DE/DX = 0.0 ! ! D2 D(4,1,8,9) 46.0897 -DE/DX = 0.0 ! ! D3 D(4,1,8,10) -69.4295 -DE/DX = 0.0 ! ! D4 D(13,1,8,5) -32.2083 -DE/DX = 0.0 ! ! D5 D(13,1,8,9) -155.9639 -DE/DX = 0.0 ! ! D6 D(13,1,8,10) 88.5169 -DE/DX = 0.0 ! ! D7 D(19,1,8,5) 68.4181 -DE/DX = 0.0 ! ! D8 D(19,1,8,9) -55.3375 -DE/DX = 0.0 ! ! D9 D(19,1,8,10) -170.8567 -DE/DX = 0.0 ! ! D10 D(4,1,13,14) 1.0651 -DE/DX = 0.0 ! ! D11 D(4,1,13,15) -169.2193 -DE/DX = 0.0 ! ! D12 D(8,1,13,14) -156.0585 -DE/DX = 0.0 ! ! D13 D(8,1,13,15) 33.6571 -DE/DX = 0.0 ! ! D14 D(19,1,13,14) 104.3886 -DE/DX = 0.0 ! ! D15 D(19,1,13,15) -65.8958 -DE/DX = 0.0 ! ! D16 D(4,1,19,17) 179.1819 -DE/DX = 0.0 ! ! D17 D(4,1,19,20) -53.1128 -DE/DX = 0.0 ! ! D18 D(4,1,19,21) 67.6438 -DE/DX = 0.0 ! ! D19 D(8,1,19,17) -63.412 -DE/DX = 0.0 ! ! D20 D(8,1,19,20) 64.2933 -DE/DX = 0.0 ! ! D21 D(8,1,19,21) -174.9501 -DE/DX = 0.0 ! ! D22 D(13,1,19,17) 57.5305 -DE/DX = 0.0 ! ! D23 D(13,1,19,20) -174.7642 -DE/DX = 0.0 ! ! D24 D(13,1,19,21) -54.0076 -DE/DX = 0.0 ! ! D25 D(3,2,5,6) -46.1512 -DE/DX = 0.0 ! ! D26 D(3,2,5,7) 69.3691 -DE/DX = 0.0 ! ! D27 D(3,2,5,8) -169.9008 -DE/DX = 0.0 ! ! D28 D(15,2,5,6) 155.9298 -DE/DX = 0.0 ! ! D29 D(15,2,5,7) -88.5499 -DE/DX = 0.0 ! ! D30 D(15,2,5,8) 32.1802 -DE/DX = 0.0 ! ! D31 D(17,2,5,6) 55.2991 -DE/DX = 0.0 ! ! D32 D(17,2,5,7) 170.8195 -DE/DX = 0.0 ! ! D33 D(17,2,5,8) -68.4505 -DE/DX = 0.0 ! ! D34 D(3,2,15,13) 169.2406 -DE/DX = 0.0 ! ! D35 D(3,2,15,16) -1.0391 -DE/DX = 0.0 ! ! D36 D(5,2,15,13) -33.6602 -DE/DX = 0.0 ! ! D37 D(5,2,15,16) 156.0601 -DE/DX = 0.0 ! ! D38 D(17,2,15,13) 65.8929 -DE/DX = 0.0 ! ! D39 D(17,2,15,16) -104.3868 -DE/DX = 0.0 ! ! D40 D(3,2,17,18) 53.1172 -DE/DX = 0.0 ! ! D41 D(3,2,17,19) -179.1808 -DE/DX = 0.0 ! ! D42 D(3,2,17,22) -67.6508 -DE/DX = 0.0 ! ! D43 D(5,2,17,18) -64.296 -DE/DX = 0.0 ! ! D44 D(5,2,17,19) 63.4061 -DE/DX = 0.0 ! ! D45 D(5,2,17,22) 174.936 -DE/DX = 0.0 ! ! D46 D(15,2,17,18) 174.7601 -DE/DX = 0.0 ! ! D47 D(15,2,17,19) -57.5379 -DE/DX = 0.0 ! ! D48 D(15,2,17,22) 53.9921 -DE/DX = 0.0 ! ! D49 D(2,5,8,1) 0.0193 -DE/DX = 0.0 ! ! D50 D(2,5,8,9) 123.8496 -DE/DX = 0.0 ! ! D51 D(2,5,8,10) -119.7878 -DE/DX = 0.0 ! ! D52 D(6,5,8,1) -123.8045 -DE/DX = 0.0 ! ! D53 D(6,5,8,9) 0.0258 -DE/DX = 0.0 ! ! D54 D(6,5,8,10) 116.3884 -DE/DX = 0.0 ! ! D55 D(7,5,8,1) 119.8331 -DE/DX = 0.0 ! ! D56 D(7,5,8,9) -116.3366 -DE/DX = 0.0 ! ! D57 D(7,5,8,10) 0.0259 -DE/DX = 0.0 ! ! D58 D(1,13,15,2) 0.009 -DE/DX = 0.0 ! ! D59 D(1,13,15,16) 170.3293 -DE/DX = 0.0 ! ! D60 D(14,13,15,2) -170.316 -DE/DX = 0.0 ! ! D61 D(14,13,15,16) 0.0042 -DE/DX = 0.0 ! ! D62 D(2,17,19,1) 0.006 -DE/DX = 0.0 ! ! D63 D(2,17,19,20) -101.5567 -DE/DX = 0.0 ! ! D64 D(2,17,19,21) 106.679 -DE/DX = 0.0 ! ! D65 D(18,17,19,1) 101.5948 -DE/DX = 0.0 ! ! D66 D(18,17,19,20) 0.0321 -DE/DX = 0.0 ! ! D67 D(18,17,19,21) -151.7322 -DE/DX = 0.0 ! ! D68 D(22,17,19,1) -106.646 -DE/DX = 0.0 ! ! D69 D(22,17,19,20) 151.7912 -DE/DX = 0.0 ! ! D70 D(22,17,19,21) 0.027 -DE/DX = 0.0 ! ! D71 D(2,17,22,11) 68.8748 -DE/DX = 0.0 ! ! D72 D(2,17,22,23) -111.6669 -DE/DX = 0.0 ! ! D73 D(18,17,22,11) -25.4699 -DE/DX = 0.0 ! ! D74 D(18,17,22,23) 153.9884 -DE/DX = 0.0 ! ! D75 D(19,17,22,11) -179.1427 -DE/DX = 0.0 ! ! D76 D(19,17,22,23) 0.3155 -DE/DX = 0.0 ! ! D77 D(1,19,21,12) -68.9682 -DE/DX = 0.0 ! ! D78 D(1,19,21,23) 111.6274 -DE/DX = 0.0 ! ! D79 D(17,19,21,12) 179.0432 -DE/DX = 0.0 ! ! D80 D(17,19,21,23) -0.3611 -DE/DX = 0.0 ! ! D81 D(20,19,21,12) 25.3591 -DE/DX = 0.0 ! ! D82 D(20,19,21,23) -154.0453 -DE/DX = 0.0 ! ! D83 D(12,21,23,22) -178.9699 -DE/DX = 0.0 ! ! D84 D(19,21,23,22) 0.5587 -DE/DX = 0.0 ! ! D85 D(11,22,23,21) 179.0294 -DE/DX = 0.0 ! ! D86 D(17,22,23,21) -0.5418 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.724973 -1.311793 0.102036 2 6 0 -1.550244 1.395614 0.011664 3 1 0 -1.331815 2.466716 -0.130695 4 1 0 -1.645893 -2.409077 0.031952 5 6 0 -1.187227 0.819082 1.337377 6 1 0 -0.153999 1.145855 1.629815 7 1 0 -1.888608 1.259063 2.100663 8 6 0 -1.285507 -0.699865 1.388142 9 1 0 -0.301847 -1.136759 1.706553 10 1 0 -2.034761 -0.994123 2.175650 11 8 0 -0.195790 2.072308 -3.001096 12 8 0 -0.478648 -2.355370 -2.853819 13 6 0 -2.603023 -0.622598 -0.731330 14 1 0 -3.235856 -1.163015 -1.451633 15 6 0 -2.513144 0.770989 -0.777768 16 1 0 -3.074548 1.339174 -1.534985 17 6 0 0.176715 0.595339 -1.014317 18 1 0 0.810600 1.222081 -0.381984 19 6 0 0.086222 -0.809419 -0.967394 20 1 0 0.636792 -1.468957 -0.291859 21 6 0 -0.285882 -1.267660 -2.334664 22 6 0 -0.140091 1.005632 -2.410436 23 8 0 -0.420980 -0.144381 -3.174434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714544 0.000000 3 H 3.806030 1.102378 0.000000 4 H 1.102360 3.805947 4.888605 0.000000 5 C 2.521085 1.490532 2.211524 3.512197 0.000000 6 H 3.292735 2.151811 2.496261 4.173303 1.122435 7 H 3.260458 2.120625 2.597576 4.218261 1.126110 8 C 1.490521 2.521073 3.512299 2.211455 1.522970 9 H 2.151836 3.293031 4.173888 2.495905 2.178417 10 H 2.120557 3.260129 4.217911 2.597837 2.169961 11 O 4.839418 3.371822 3.112123 5.602231 4.623405 12 O 3.373345 4.840371 5.603197 3.113361 5.305220 13 C 1.393004 2.394486 3.394199 2.165689 2.891794 14 H 2.172277 3.395454 4.306413 2.506327 3.988003 15 C 2.394420 1.393032 2.165579 3.394199 2.496840 16 H 3.395411 2.172283 2.506092 4.306475 3.476053 17 C 2.915444 2.162282 2.560958 3.666482 2.727795 18 H 3.617170 2.399719 2.490422 4.403522 2.666444 19 C 2.162518 2.915261 3.666600 2.560824 3.096072 20 H 2.399539 3.616769 4.403511 2.489845 3.349116 21 C 2.830271 3.767877 4.460608 2.958603 4.318658 22 C 3.767602 2.829697 2.958410 4.460150 3.895818 23 O 3.714633 3.714571 4.112395 4.112197 4.676733 6 7 8 9 10 6 H 0.000000 7 H 1.800939 0.000000 8 C 2.178394 2.169980 0.000000 9 H 2.288684 2.900533 1.122430 0.000000 10 H 2.900812 2.259166 1.126117 1.800941 0.000000 11 O 4.722859 5.436445 5.304511 5.698360 6.291543 12 O 5.697978 6.292774 4.624495 4.723692 5.437835 13 C 3.834077 3.474366 2.496794 3.391614 2.985212 14 H 4.931941 4.505590 3.476016 4.310827 3.824701 15 C 3.391541 2.985569 2.891655 3.834212 3.473780 16 H 4.310793 3.825023 3.987858 4.932107 4.504914 17 C 2.721006 3.795943 3.096361 3.260723 4.194390 18 H 2.232397 3.667509 3.349759 3.341204 4.421440 19 C 3.259801 4.194227 2.728038 2.721716 3.796237 20 H 3.339973 4.420848 2.666297 2.232722 3.667597 21 C 4.643226 5.350251 3.896271 4.043368 4.845239 22 C 4.042707 4.844744 4.318552 4.643877 5.349858 23 O 4.981646 5.652453 4.676864 4.982272 5.652411 11 12 13 14 15 11 O 0.000000 12 O 4.439148 0.000000 13 C 4.267215 3.467049 0.000000 14 H 4.702144 3.315122 1.100620 0.000000 15 C 3.465076 4.268874 1.397253 2.171814 0.000000 16 H 3.312735 4.704006 2.171806 2.508768 1.100630 17 C 2.503496 3.538355 3.048015 3.863767 2.705948 18 H 2.931800 4.535447 3.895857 4.817326 3.377485 19 C 3.538336 2.503526 2.706042 3.375754 3.048008 20 H 4.535826 2.931480 3.377256 4.054143 3.895583 21 C 3.406998 1.220571 2.890662 3.081077 3.397162 22 C 1.220565 3.406985 3.396551 3.899500 2.889991 23 O 2.234831 2.234858 3.310401 3.453865 3.310447 16 17 18 19 20 16 H 0.000000 17 C 3.375663 0.000000 18 H 4.054318 1.092913 0.000000 19 C 3.863816 1.408451 2.234820 0.000000 20 H 4.817157 2.234934 2.698150 1.092916 0.000000 21 C 3.900221 2.329824 3.348738 1.489253 2.250534 22 C 3.080374 1.489246 2.250617 2.329806 3.348956 23 O 3.454005 2.360197 3.343917 2.360202 3.344042 21 22 23 21 C 0.000000 22 C 2.279223 0.000000 23 O 1.408978 1.408944 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 1.302658 1.357460 -0.297812 2 6 0 1.303232 -1.357083 -0.296449 3 1 0 1.153648 -2.444147 -0.190837 4 1 0 1.152321 2.444457 -0.192767 5 6 0 2.401873 -0.760659 0.515309 6 1 0 2.353188 -1.142825 1.569557 7 1 0 3.376290 -1.128935 0.087514 8 6 0 2.401694 0.762310 0.514328 9 1 0 2.353394 1.145858 1.568087 10 1 0 3.375848 1.130231 0.085611 11 8 0 -1.947549 -2.220048 -0.057911 12 8 0 -1.949930 2.219099 -0.057589 13 6 0 0.844181 0.698182 -1.436062 14 1 0 0.346009 1.253422 -2.245319 15 6 0 0.844571 -0.699071 -1.435390 16 1 0 0.346757 -1.255346 -2.244170 17 6 0 -0.276852 -0.703898 1.027239 18 1 0 0.142655 -1.348264 1.803941 19 6 0 -0.277174 0.704553 1.026699 20 1 0 0.142412 1.349885 1.802559 21 6 0 -1.466812 1.139377 0.243397 22 6 0 -1.465923 -1.139845 0.243711 23 8 0 -2.153923 -0.000587 -0.218749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578272 0.8585562 0.6512072 ********************************************************************** 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 -- -1.55282 -1.45883 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18304 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64849 Alpha occ. eigenvalues -- -0.64369 -0.62922 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54619 -0.54054 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48000 -0.47293 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03568 -0.02015 0.02871 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06914 0.09389 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17503 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861264 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861272 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140017 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909903 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.900616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140040 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909890 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900614 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265308 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265286 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 4.150405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847259 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150378 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847251 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206810 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826706 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206947 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826708 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678892 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678888 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258657 Mulliken charges: 1 1 C -0.083420 2 C -0.083468 3 H 0.138736 4 H 0.138728 5 C -0.140017 6 H 0.090097 7 H 0.099384 8 C -0.140040 9 H 0.090110 10 H 0.099386 11 O -0.265308 12 O -0.265286 13 C -0.150405 14 H 0.152741 15 C -0.150378 16 H 0.152749 17 C -0.206810 18 H 0.173294 19 C -0.206947 20 H 0.173292 21 C 0.321108 22 C 0.321112 23 O -0.258657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055308 2 C 0.055269 5 C 0.049463 8 C 0.049456 11 O -0.265308 12 O -0.265286 13 C 0.002336 15 C 0.002371 17 C -0.033517 19 C -0.033656 21 C 0.321108 22 C 0.321112 23 O -0.258657 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8554 Y= 0.0021 Z= 1.9286 Tot= 6.1649 N-N= 4.686574954394D+02 E-N=-8.395174569503D+02 KE=-4.711781838670D+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,-1.7249727599,-1.3117930758,0. 1020356069|C,-1.5502435873,1.3956139211,0.0116639087|H,-1.3318150747,2 .4667160106,-0.1306952923|H,-1.6458926757,-2.4090771593,0.0319516735|C ,-1.1872267064,0.819082444,1.3373772595|H,-0.1539991124,1.1458551187,1 .6298151182|H,-1.8886078278,1.2590628288,2.1006625315|C,-1.2855074605, -0.6998651598,1.3881415864|H,-0.301846655,-1.136758568,1.7065525538|H, -2.0347610643,-0.9941233167,2.175650407|O,-0.1957897195,2.0723079792,- 3.0010957845|O,-0.4786480242,-2.3553703495,-2.8538190399|C,-2.60302277 27,-0.6225975756,-0.7313304483|H,-3.235855743,-1.163015258,-1.45163274 95|C,-2.5131444796,0.7709885164,-0.7777678436|H,-3.0745479453,1.339173 6547,-1.5349849648|C,0.1767153075,0.5953385327,-1.014316726|H,0.810599 6464,1.222080704,-0.3819841321|C,0.0862217358,-0.8094193469,-0.9673942 014|H,0.6367923646,-1.4689567414,-0.2918587373|C,-0.2858823826,-1.2676 603473,-2.3346643008|C,-0.140090586,1.0056322973,-2.4104356187|O,-0.42 09800673,-0.1443812293,-3.1744335065||Version=EM64W-G09RevD.01|State=1 -A|HF=-0.0515046|RMSD=6.699e-009|RMSF=1.458e-005|Dipole=-0.0471461,0.0 839679,2.423541|PG=C01 [X(C10H10O3)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 22 17:44:06 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\endo\TS_berny_AM1_opt&freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.7249727599,-1.3117930758,0.1020356069 C,0,-1.5502435873,1.3956139211,0.0116639087 H,0,-1.3318150747,2.4667160106,-0.1306952923 H,0,-1.6458926757,-2.4090771593,0.0319516735 C,0,-1.1872267064,0.819082444,1.3373772595 H,0,-0.1539991124,1.1458551187,1.6298151182 H,0,-1.8886078278,1.2590628288,2.1006625315 C,0,-1.2855074605,-0.6998651598,1.3881415864 H,0,-0.301846655,-1.136758568,1.7065525538 H,0,-2.0347610643,-0.9941233167,2.175650407 O,0,-0.1957897195,2.0723079792,-3.0010957845 O,0,-0.4786480242,-2.3553703495,-2.8538190399 C,0,-2.6030227727,-0.6225975756,-0.7313304483 H,0,-3.235855743,-1.163015258,-1.4516327495 C,0,-2.5131444796,0.7709885164,-0.7777678436 H,0,-3.0745479453,1.3391736547,-1.5349849648 C,0,0.1767153075,0.5953385327,-1.014316726 H,0,0.8105996464,1.222080704,-0.3819841321 C,0,0.0862217358,-0.8094193469,-0.9673942014 H,0,0.6367923646,-1.4689567414,-0.2918587373 C,0,-0.2858823826,-1.2676603473,-2.3346643008 C,0,-0.140090586,1.0056322973,-2.4104356187 O,0,-0.4209800673,-0.1443812293,-3.1744335065 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1024 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4905 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.393 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.1625 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.393 calculate D2E/DX2 analytically ! ! R8 R(2,17) 2.1623 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.1224 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.523 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.1224 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(11,22) 1.2206 calculate D2E/DX2 analytically ! ! R15 R(12,21) 1.2206 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.3973 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.1006 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4085 calculate D2E/DX2 analytically ! ! R21 R(17,22) 1.4892 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.0929 calculate D2E/DX2 analytically ! ! R23 R(19,21) 1.4893 calculate D2E/DX2 analytically ! ! R24 R(21,23) 1.409 calculate D2E/DX2 analytically ! ! R25 R(22,23) 1.4089 calculate D2E/DX2 analytically ! ! A1 A(4,1,8) 116.2547 calculate D2E/DX2 analytically ! ! A2 A(4,1,13) 119.9775 calculate D2E/DX2 analytically ! ! A3 A(4,1,19) 98.0315 calculate D2E/DX2 analytically ! ! A4 A(8,1,13) 119.9293 calculate D2E/DX2 analytically ! ! A5 A(8,1,19) 94.8412 calculate D2E/DX2 analytically ! ! A6 A(13,1,19) 96.7268 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 116.2586 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 119.9636 calculate D2E/DX2 analytically ! ! A9 A(3,2,17) 98.0525 calculate D2E/DX2 analytically ! ! A10 A(5,2,15) 119.9304 calculate D2E/DX2 analytically ! ! A11 A(5,2,17) 94.8387 calculate D2E/DX2 analytically ! ! A12 A(15,2,17) 96.7316 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 110.0789 calculate D2E/DX2 analytically ! ! A14 A(2,5,7) 107.4601 calculate D2E/DX2 analytically ! ! A15 A(2,5,8) 113.5597 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 106.4389 calculate D2E/DX2 analytically ! ! A17 A(6,5,8) 109.9426 calculate D2E/DX2 analytically ! ! A18 A(7,5,8) 109.0801 calculate D2E/DX2 analytically ! ! A19 A(1,8,5) 113.5611 calculate D2E/DX2 analytically ! ! A20 A(1,8,9) 110.0819 calculate D2E/DX2 analytically ! ! A21 A(1,8,10) 107.4552 calculate D2E/DX2 analytically ! ! A22 A(5,8,9) 109.9447 calculate D2E/DX2 analytically ! ! A23 A(5,8,10) 109.0783 calculate D2E/DX2 analytically ! ! A24 A(9,8,10) 106.439 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 120.7319 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 118.2158 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 120.3286 calculate D2E/DX2 analytically ! ! A28 A(2,15,13) 118.2191 calculate D2E/DX2 analytically ! ! A29 A(2,15,16) 120.7293 calculate D2E/DX2 analytically ! ! A30 A(13,15,16) 120.3271 calculate D2E/DX2 analytically ! ! A31 A(2,17,18) 88.651 calculate D2E/DX2 analytically ! ! A32 A(2,17,19) 107.5786 calculate D2E/DX2 analytically ! ! A33 A(2,17,22) 99.9594 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 126.1532 calculate D2E/DX2 analytically ! ! A35 A(18,17,22) 120.5165 calculate D2E/DX2 analytically ! ! A36 A(19,17,22) 106.9984 calculate D2E/DX2 analytically ! ! A37 A(1,19,17) 107.577 calculate D2E/DX2 analytically ! ! A38 A(1,19,20) 88.6282 calculate D2E/DX2 analytically ! ! A39 A(1,19,21) 99.9783 calculate D2E/DX2 analytically ! ! A40 A(17,19,20) 126.1647 calculate D2E/DX2 analytically ! ! A41 A(17,19,21) 106.9992 calculate D2E/DX2 analytically ! ! A42 A(20,19,21) 120.5081 calculate D2E/DX2 analytically ! ! A43 A(12,21,19) 134.7621 calculate D2E/DX2 analytically ! ! A44 A(12,21,23) 116.2188 calculate D2E/DX2 analytically ! ! A45 A(19,21,23) 109.0168 calculate D2E/DX2 analytically ! ! A46 A(11,22,17) 134.76 calculate D2E/DX2 analytically ! ! A47 A(11,22,23) 116.2194 calculate D2E/DX2 analytically ! ! A48 A(17,22,23) 109.0187 calculate D2E/DX2 analytically ! ! A49 A(21,23,22) 107.9637 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,5) 169.8453 calculate D2E/DX2 analytically ! ! D2 D(4,1,8,9) 46.0897 calculate D2E/DX2 analytically ! ! D3 D(4,1,8,10) -69.4295 calculate D2E/DX2 analytically ! ! D4 D(13,1,8,5) -32.2083 calculate D2E/DX2 analytically ! ! D5 D(13,1,8,9) -155.9639 calculate D2E/DX2 analytically ! ! D6 D(13,1,8,10) 88.5169 calculate D2E/DX2 analytically ! ! D7 D(19,1,8,5) 68.4181 calculate D2E/DX2 analytically ! ! D8 D(19,1,8,9) -55.3375 calculate D2E/DX2 analytically ! ! D9 D(19,1,8,10) -170.8567 calculate D2E/DX2 analytically ! ! D10 D(4,1,13,14) 1.0651 calculate D2E/DX2 analytically ! ! D11 D(4,1,13,15) -169.2193 calculate D2E/DX2 analytically ! ! D12 D(8,1,13,14) -156.0585 calculate D2E/DX2 analytically ! ! D13 D(8,1,13,15) 33.6571 calculate D2E/DX2 analytically ! ! D14 D(19,1,13,14) 104.3886 calculate D2E/DX2 analytically ! ! D15 D(19,1,13,15) -65.8958 calculate D2E/DX2 analytically ! ! D16 D(4,1,19,17) 179.1819 calculate D2E/DX2 analytically ! ! D17 D(4,1,19,20) -53.1128 calculate D2E/DX2 analytically ! ! D18 D(4,1,19,21) 67.6438 calculate D2E/DX2 analytically ! ! D19 D(8,1,19,17) -63.412 calculate D2E/DX2 analytically ! ! D20 D(8,1,19,20) 64.2933 calculate D2E/DX2 analytically ! ! D21 D(8,1,19,21) -174.9501 calculate D2E/DX2 analytically ! ! D22 D(13,1,19,17) 57.5305 calculate D2E/DX2 analytically ! ! D23 D(13,1,19,20) -174.7642 calculate D2E/DX2 analytically ! ! D24 D(13,1,19,21) -54.0076 calculate D2E/DX2 analytically ! ! D25 D(3,2,5,6) -46.1512 calculate D2E/DX2 analytically ! ! D26 D(3,2,5,7) 69.3691 calculate D2E/DX2 analytically ! ! D27 D(3,2,5,8) -169.9008 calculate D2E/DX2 analytically ! ! D28 D(15,2,5,6) 155.9298 calculate D2E/DX2 analytically ! ! D29 D(15,2,5,7) -88.5499 calculate D2E/DX2 analytically ! ! D30 D(15,2,5,8) 32.1802 calculate D2E/DX2 analytically ! ! D31 D(17,2,5,6) 55.2991 calculate D2E/DX2 analytically ! ! D32 D(17,2,5,7) 170.8195 calculate D2E/DX2 analytically ! ! D33 D(17,2,5,8) -68.4505 calculate D2E/DX2 analytically ! ! D34 D(3,2,15,13) 169.2406 calculate D2E/DX2 analytically ! ! D35 D(3,2,15,16) -1.0391 calculate D2E/DX2 analytically ! ! D36 D(5,2,15,13) -33.6602 calculate D2E/DX2 analytically ! ! D37 D(5,2,15,16) 156.0601 calculate D2E/DX2 analytically ! ! D38 D(17,2,15,13) 65.8929 calculate D2E/DX2 analytically ! ! D39 D(17,2,15,16) -104.3868 calculate D2E/DX2 analytically ! ! D40 D(3,2,17,18) 53.1172 calculate D2E/DX2 analytically ! ! D41 D(3,2,17,19) -179.1808 calculate D2E/DX2 analytically ! ! D42 D(3,2,17,22) -67.6508 calculate D2E/DX2 analytically ! ! D43 D(5,2,17,18) -64.296 calculate D2E/DX2 analytically ! ! D44 D(5,2,17,19) 63.4061 calculate D2E/DX2 analytically ! ! D45 D(5,2,17,22) 174.936 calculate D2E/DX2 analytically ! ! D46 D(15,2,17,18) 174.7601 calculate D2E/DX2 analytically ! ! D47 D(15,2,17,19) -57.5379 calculate D2E/DX2 analytically ! ! D48 D(15,2,17,22) 53.9921 calculate D2E/DX2 analytically ! ! D49 D(2,5,8,1) 0.0193 calculate D2E/DX2 analytically ! ! D50 D(2,5,8,9) 123.8496 calculate D2E/DX2 analytically ! ! D51 D(2,5,8,10) -119.7878 calculate D2E/DX2 analytically ! ! D52 D(6,5,8,1) -123.8045 calculate D2E/DX2 analytically ! ! D53 D(6,5,8,9) 0.0258 calculate D2E/DX2 analytically ! ! D54 D(6,5,8,10) 116.3884 calculate D2E/DX2 analytically ! ! D55 D(7,5,8,1) 119.8331 calculate D2E/DX2 analytically ! ! D56 D(7,5,8,9) -116.3366 calculate D2E/DX2 analytically ! ! D57 D(7,5,8,10) 0.0259 calculate D2E/DX2 analytically ! ! D58 D(1,13,15,2) 0.009 calculate D2E/DX2 analytically ! ! D59 D(1,13,15,16) 170.3293 calculate D2E/DX2 analytically ! ! D60 D(14,13,15,2) -170.316 calculate D2E/DX2 analytically ! ! D61 D(14,13,15,16) 0.0042 calculate D2E/DX2 analytically ! ! D62 D(2,17,19,1) 0.006 calculate D2E/DX2 analytically ! ! D63 D(2,17,19,20) -101.5567 calculate D2E/DX2 analytically ! ! D64 D(2,17,19,21) 106.679 calculate D2E/DX2 analytically ! ! D65 D(18,17,19,1) 101.5948 calculate D2E/DX2 analytically ! ! D66 D(18,17,19,20) 0.0321 calculate D2E/DX2 analytically ! ! D67 D(18,17,19,21) -151.7322 calculate D2E/DX2 analytically ! ! D68 D(22,17,19,1) -106.646 calculate D2E/DX2 analytically ! ! D69 D(22,17,19,20) 151.7912 calculate D2E/DX2 analytically ! ! D70 D(22,17,19,21) 0.027 calculate D2E/DX2 analytically ! ! D71 D(2,17,22,11) 68.8748 calculate D2E/DX2 analytically ! ! D72 D(2,17,22,23) -111.6669 calculate D2E/DX2 analytically ! ! D73 D(18,17,22,11) -25.4699 calculate D2E/DX2 analytically ! ! D74 D(18,17,22,23) 153.9884 calculate D2E/DX2 analytically ! ! D75 D(19,17,22,11) -179.1427 calculate D2E/DX2 analytically ! ! D76 D(19,17,22,23) 0.3155 calculate D2E/DX2 analytically ! ! D77 D(1,19,21,12) -68.9682 calculate D2E/DX2 analytically ! ! D78 D(1,19,21,23) 111.6274 calculate D2E/DX2 analytically ! ! D79 D(17,19,21,12) 179.0432 calculate D2E/DX2 analytically ! ! D80 D(17,19,21,23) -0.3611 calculate D2E/DX2 analytically ! ! D81 D(20,19,21,12) 25.3591 calculate D2E/DX2 analytically ! ! D82 D(20,19,21,23) -154.0453 calculate D2E/DX2 analytically ! ! D83 D(12,21,23,22) -178.9699 calculate D2E/DX2 analytically ! ! D84 D(19,21,23,22) 0.5587 calculate D2E/DX2 analytically ! ! D85 D(11,22,23,21) 179.0294 calculate D2E/DX2 analytically ! ! D86 D(17,22,23,21) -0.5418 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 -1.724973 -1.311793 0.102036 2 6 0 -1.550244 1.395614 0.011664 3 1 0 -1.331815 2.466716 -0.130695 4 1 0 -1.645893 -2.409077 0.031952 5 6 0 -1.187227 0.819082 1.337377 6 1 0 -0.153999 1.145855 1.629815 7 1 0 -1.888608 1.259063 2.100663 8 6 0 -1.285507 -0.699865 1.388142 9 1 0 -0.301847 -1.136759 1.706553 10 1 0 -2.034761 -0.994123 2.175650 11 8 0 -0.195790 2.072308 -3.001096 12 8 0 -0.478648 -2.355370 -2.853819 13 6 0 -2.603023 -0.622598 -0.731330 14 1 0 -3.235856 -1.163015 -1.451633 15 6 0 -2.513144 0.770989 -0.777768 16 1 0 -3.074548 1.339174 -1.534985 17 6 0 0.176715 0.595339 -1.014317 18 1 0 0.810600 1.222081 -0.381984 19 6 0 0.086222 -0.809419 -0.967394 20 1 0 0.636792 -1.468957 -0.291859 21 6 0 -0.285882 -1.267660 -2.334664 22 6 0 -0.140091 1.005632 -2.410436 23 8 0 -0.420980 -0.144381 -3.174434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714544 0.000000 3 H 3.806030 1.102378 0.000000 4 H 1.102360 3.805947 4.888605 0.000000 5 C 2.521085 1.490532 2.211524 3.512197 0.000000 6 H 3.292735 2.151811 2.496261 4.173303 1.122435 7 H 3.260458 2.120625 2.597576 4.218261 1.126110 8 C 1.490521 2.521073 3.512299 2.211455 1.522970 9 H 2.151836 3.293031 4.173888 2.495905 2.178417 10 H 2.120557 3.260129 4.217911 2.597837 2.169961 11 O 4.839418 3.371822 3.112123 5.602231 4.623405 12 O 3.373345 4.840371 5.603197 3.113361 5.305220 13 C 1.393004 2.394486 3.394199 2.165689 2.891794 14 H 2.172277 3.395454 4.306413 2.506327 3.988003 15 C 2.394420 1.393032 2.165579 3.394199 2.496840 16 H 3.395411 2.172283 2.506092 4.306475 3.476053 17 C 2.915444 2.162282 2.560958 3.666482 2.727795 18 H 3.617170 2.399719 2.490422 4.403522 2.666444 19 C 2.162518 2.915261 3.666600 2.560824 3.096072 20 H 2.399539 3.616769 4.403511 2.489845 3.349116 21 C 2.830271 3.767877 4.460608 2.958603 4.318658 22 C 3.767602 2.829697 2.958410 4.460150 3.895818 23 O 3.714633 3.714571 4.112395 4.112197 4.676733 6 7 8 9 10 6 H 0.000000 7 H 1.800939 0.000000 8 C 2.178394 2.169980 0.000000 9 H 2.288684 2.900533 1.122430 0.000000 10 H 2.900812 2.259166 1.126117 1.800941 0.000000 11 O 4.722859 5.436445 5.304511 5.698360 6.291543 12 O 5.697978 6.292774 4.624495 4.723692 5.437835 13 C 3.834077 3.474366 2.496794 3.391614 2.985212 14 H 4.931941 4.505590 3.476016 4.310827 3.824701 15 C 3.391541 2.985569 2.891655 3.834212 3.473780 16 H 4.310793 3.825023 3.987858 4.932107 4.504914 17 C 2.721006 3.795943 3.096361 3.260723 4.194390 18 H 2.232397 3.667509 3.349759 3.341204 4.421440 19 C 3.259801 4.194227 2.728038 2.721716 3.796237 20 H 3.339973 4.420848 2.666297 2.232722 3.667597 21 C 4.643226 5.350251 3.896271 4.043368 4.845239 22 C 4.042707 4.844744 4.318552 4.643877 5.349858 23 O 4.981646 5.652453 4.676864 4.982272 5.652411 11 12 13 14 15 11 O 0.000000 12 O 4.439148 0.000000 13 C 4.267215 3.467049 0.000000 14 H 4.702144 3.315122 1.100620 0.000000 15 C 3.465076 4.268874 1.397253 2.171814 0.000000 16 H 3.312735 4.704006 2.171806 2.508768 1.100630 17 C 2.503496 3.538355 3.048015 3.863767 2.705948 18 H 2.931800 4.535447 3.895857 4.817326 3.377485 19 C 3.538336 2.503526 2.706042 3.375754 3.048008 20 H 4.535826 2.931480 3.377256 4.054143 3.895583 21 C 3.406998 1.220571 2.890662 3.081077 3.397162 22 C 1.220565 3.406985 3.396551 3.899500 2.889991 23 O 2.234831 2.234858 3.310401 3.453865 3.310447 16 17 18 19 20 16 H 0.000000 17 C 3.375663 0.000000 18 H 4.054318 1.092913 0.000000 19 C 3.863816 1.408451 2.234820 0.000000 20 H 4.817157 2.234934 2.698150 1.092916 0.000000 21 C 3.900221 2.329824 3.348738 1.489253 2.250534 22 C 3.080374 1.489246 2.250617 2.329806 3.348956 23 O 3.454005 2.360197 3.343917 2.360202 3.344042 21 22 23 21 C 0.000000 22 C 2.279223 0.000000 23 O 1.408978 1.408944 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 1.302658 1.357460 -0.297812 2 6 0 1.303232 -1.357083 -0.296449 3 1 0 1.153648 -2.444147 -0.190837 4 1 0 1.152321 2.444457 -0.192767 5 6 0 2.401873 -0.760659 0.515309 6 1 0 2.353188 -1.142825 1.569557 7 1 0 3.376290 -1.128935 0.087514 8 6 0 2.401694 0.762310 0.514328 9 1 0 2.353394 1.145858 1.568087 10 1 0 3.375848 1.130231 0.085611 11 8 0 -1.947549 -2.220048 -0.057911 12 8 0 -1.949930 2.219099 -0.057589 13 6 0 0.844181 0.698182 -1.436062 14 1 0 0.346009 1.253422 -2.245319 15 6 0 0.844571 -0.699071 -1.435390 16 1 0 0.346757 -1.255346 -2.244170 17 6 0 -0.276852 -0.703898 1.027239 18 1 0 0.142655 -1.348264 1.803941 19 6 0 -0.277174 0.704553 1.026699 20 1 0 0.142412 1.349885 1.802559 21 6 0 -1.466812 1.139377 0.243397 22 6 0 -1.465923 -1.139845 0.243711 23 8 0 -2.153923 -0.000587 -0.218749 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578272 0.8585562 0.6512072 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 468.6574954394 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\endo\TS_berny_AM1_opt&freq.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) = -0.515046215590E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-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=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.31D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.88D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.61D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.37D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.51D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.90D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.31D-09 Max=6.56D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.92 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 -- -1.55282 -1.45883 -1.44115 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19321 -1.18304 -0.96999 -0.89295 -0.87033 Alpha occ. eigenvalues -- -0.83219 -0.81049 -0.68080 -0.66068 -0.64849 Alpha occ. eigenvalues -- -0.64369 -0.62922 -0.60027 -0.58564 -0.57162 Alpha occ. eigenvalues -- -0.55236 -0.54619 -0.54054 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48000 -0.47293 -0.45832 -0.45297 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03568 -0.02015 0.02871 0.05602 0.06851 Alpha virt. eigenvalues -- 0.06914 0.09389 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15076 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17503 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083420 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083468 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861264 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.861272 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140017 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909903 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 0.900616 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.140040 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909890 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900614 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.265308 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265286 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 4.150405 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847259 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.150378 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.847251 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.206810 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826706 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 4.206947 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.826708 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.678892 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 3.678888 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258657 Mulliken charges: 1 1 C -0.083420 2 C -0.083468 3 H 0.138736 4 H 0.138728 5 C -0.140017 6 H 0.090097 7 H 0.099384 8 C -0.140040 9 H 0.090110 10 H 0.099386 11 O -0.265308 12 O -0.265286 13 C -0.150405 14 H 0.152741 15 C -0.150378 16 H 0.152749 17 C -0.206810 18 H 0.173294 19 C -0.206947 20 H 0.173292 21 C 0.321108 22 C 0.321112 23 O -0.258657 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055308 2 C 0.055269 5 C 0.049463 8 C 0.049456 11 O -0.265308 12 O -0.265286 13 C 0.002336 15 C 0.002371 17 C -0.033517 19 C -0.033656 21 C 0.321108 22 C 0.321112 23 O -0.258657 APT charges: 1 1 C -0.066299 2 C -0.066647 3 H 0.098221 4 H 0.098181 5 C -0.041855 6 H 0.036078 7 H 0.050505 8 C -0.041939 9 H 0.036102 10 H 0.050511 11 O -0.710875 12 O -0.711058 13 C -0.189213 14 H 0.147454 15 C -0.189049 16 H 0.147459 17 C -0.150473 18 H 0.116890 19 C -0.150867 20 H 0.116897 21 C 1.114947 22 C 1.114628 23 O -0.809601 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031883 2 C 0.031574 5 C 0.044728 8 C 0.044675 11 O -0.710875 12 O -0.711058 13 C -0.041759 15 C -0.041590 17 C -0.033583 19 C -0.033970 21 C 1.114947 22 C 1.114628 23 O -0.809601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8554 Y= 0.0021 Z= 1.9286 Tot= 6.1649 N-N= 4.686574954394D+02 E-N=-8.395174569649D+02 KE=-4.711781838706D+01 Exact polarizability: 98.553 -0.022 121.588 -0.823 0.004 82.626 Approx polarizability: 66.299 -0.029 116.026 -0.780 0.007 72.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.0637 -2.9947 -2.7377 -0.4628 -0.0104 0.2928 Low frequencies --- 1.3209 62.4073 111.7997 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5017701 23.6006735 8.9801372 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.0637 62.4072 111.7997 Red. masses -- 6.7050 4.3329 6.8030 Frc consts -- 2.5668 0.0099 0.0501 IR Inten -- 71.4822 1.5361 3.4330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.24 -0.07 0.25 -0.09 -0.03 -0.12 0.13 0.00 -0.05 2 6 -0.24 0.07 0.25 0.09 -0.03 0.12 0.13 0.00 -0.05 3 1 -0.06 0.02 0.03 0.18 -0.04 0.19 0.12 0.00 -0.07 4 1 -0.06 -0.02 0.03 -0.18 -0.04 -0.19 0.12 0.00 -0.07 5 6 0.01 0.00 0.00 0.01 0.11 0.11 0.04 0.00 0.07 6 1 0.08 0.01 0.01 -0.07 0.27 0.17 -0.06 0.00 0.06 7 1 -0.04 -0.02 -0.08 0.06 0.07 0.25 0.09 0.00 0.17 8 6 0.01 0.00 0.00 -0.01 0.11 -0.11 0.04 0.00 0.07 9 1 0.08 -0.01 0.01 0.07 0.27 -0.17 -0.07 0.00 0.06 10 1 -0.04 0.02 -0.08 -0.06 0.07 -0.25 0.09 0.00 0.17 11 8 -0.01 0.00 0.00 -0.03 0.06 -0.19 -0.20 0.01 0.15 12 8 -0.01 0.00 0.00 0.03 0.06 0.19 -0.21 -0.01 0.15 13 6 -0.02 -0.09 -0.06 -0.06 -0.16 -0.06 0.27 0.00 -0.11 14 1 0.22 0.05 -0.10 -0.11 -0.27 -0.09 0.38 0.00 -0.17 15 6 -0.02 0.09 -0.06 0.06 -0.16 0.06 0.27 0.00 -0.11 16 1 0.22 -0.05 -0.10 0.11 -0.27 0.09 0.37 0.00 -0.17 17 6 0.23 -0.12 -0.23 -0.02 -0.06 -0.03 0.01 0.00 -0.17 18 1 -0.28 0.12 0.26 -0.09 -0.10 -0.03 0.04 0.01 -0.17 19 6 0.23 0.12 -0.23 0.02 -0.06 0.03 0.01 0.00 -0.17 20 1 -0.28 -0.12 0.26 0.09 -0.10 0.03 0.04 -0.01 -0.18 21 6 0.02 0.00 0.01 0.02 0.02 0.08 -0.11 0.00 0.01 22 6 0.02 0.00 0.01 -0.02 0.02 -0.08 -0.11 0.00 0.01 23 8 0.02 0.00 0.03 0.00 0.07 0.00 -0.17 0.00 0.10 4 5 6 A A A Frequencies -- 113.6312 166.4059 188.0047 Red. masses -- 7.1864 15.5187 2.2220 Frc consts -- 0.0547 0.2532 0.0463 IR Inten -- 0.2334 0.9928 0.4198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.06 -0.02 0.00 0.01 0.09 0.05 -0.02 2 6 0.12 0.07 -0.06 -0.02 0.00 0.01 -0.09 0.05 0.02 3 1 0.24 0.05 -0.13 -0.01 0.00 0.01 -0.11 0.05 -0.03 4 1 -0.23 0.05 0.13 -0.01 0.00 0.01 0.11 0.05 0.03 5 6 0.02 0.14 0.02 -0.01 0.00 -0.02 -0.13 -0.01 0.12 6 1 -0.06 0.16 0.02 0.01 0.00 -0.02 -0.38 0.17 0.18 7 1 0.07 0.16 0.12 -0.01 0.00 -0.04 -0.11 -0.24 0.37 8 6 -0.02 0.14 -0.02 -0.01 0.00 -0.02 0.13 -0.01 -0.12 9 1 0.06 0.16 -0.02 0.01 0.00 -0.02 0.38 0.17 -0.18 10 1 -0.07 0.16 -0.11 -0.01 0.00 -0.04 0.11 -0.24 -0.37 11 8 -0.32 -0.02 0.15 -0.21 0.01 0.36 0.01 -0.04 -0.01 12 8 0.32 -0.02 -0.15 -0.21 -0.01 0.36 -0.01 -0.04 0.01 13 6 -0.07 0.08 0.03 -0.05 0.00 0.01 0.02 0.08 0.00 14 1 -0.14 0.07 0.08 -0.07 0.00 0.03 0.00 0.09 0.02 15 6 0.08 0.08 -0.04 -0.05 0.00 0.01 -0.02 0.08 0.00 16 1 0.15 0.07 -0.08 -0.07 0.00 0.03 0.00 0.09 -0.02 17 6 -0.02 -0.18 -0.05 0.00 0.00 0.02 -0.01 -0.02 0.00 18 1 -0.02 -0.26 -0.12 -0.04 0.00 0.04 -0.06 -0.02 0.04 19 6 0.02 -0.18 0.05 0.00 0.00 0.02 0.01 -0.02 0.00 20 1 0.02 -0.26 0.12 -0.04 0.00 0.04 0.06 -0.02 -0.04 21 6 0.11 -0.08 -0.02 0.07 0.00 -0.08 0.01 -0.03 0.00 22 6 -0.11 -0.08 0.02 0.07 0.00 -0.08 -0.01 -0.03 0.00 23 8 0.00 -0.01 0.00 0.44 0.00 -0.63 0.00 -0.03 0.00 7 8 9 A A A Frequencies -- 221.7021 241.4769 340.3532 Red. masses -- 4.0720 3.2269 3.0416 Frc consts -- 0.1179 0.1109 0.2076 IR Inten -- 4.6919 0.6131 0.4220 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.09 0.16 0.08 -0.15 0.08 0.03 -0.07 2 6 0.10 0.00 0.09 -0.16 0.08 0.15 0.08 -0.03 -0.07 3 1 0.14 0.00 0.11 -0.16 0.08 0.20 0.21 -0.06 -0.15 4 1 0.14 0.00 0.11 0.16 0.08 -0.20 0.21 0.06 -0.15 5 6 0.22 0.00 -0.07 0.02 0.07 -0.06 -0.07 0.00 0.11 6 1 0.36 0.00 -0.06 0.28 -0.01 -0.08 -0.28 0.01 0.11 7 1 0.15 -0.01 -0.22 -0.09 0.13 -0.35 0.03 0.00 0.33 8 6 0.22 0.00 -0.07 -0.02 0.07 0.06 -0.07 0.00 0.11 9 1 0.36 0.00 -0.06 -0.28 -0.01 0.08 -0.28 -0.01 0.11 10 1 0.15 0.01 -0.21 0.09 0.13 0.35 0.03 0.00 0.33 11 8 -0.10 0.02 -0.05 -0.05 -0.03 -0.04 0.03 -0.02 0.04 12 8 -0.10 -0.02 -0.05 0.05 -0.03 0.04 0.03 0.02 0.04 13 6 -0.09 0.00 0.17 0.12 0.02 -0.08 -0.15 0.00 0.05 14 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.15 15 6 -0.09 0.00 0.17 -0.12 0.02 0.08 -0.15 0.00 0.05 16 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.15 17 6 -0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 -0.14 18 1 -0.04 0.01 -0.05 -0.08 -0.06 0.05 0.07 0.00 -0.13 19 6 -0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 -0.14 20 1 -0.04 -0.01 -0.05 0.08 -0.06 -0.05 0.07 0.00 -0.13 21 6 -0.05 0.00 -0.05 0.03 -0.05 0.02 0.04 0.00 -0.06 22 6 -0.05 0.00 -0.05 -0.03 -0.05 -0.02 0.04 0.00 -0.06 23 8 -0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 0.03 10 11 12 A A A Frequencies -- 392.2664 447.6243 492.3206 Red. masses -- 10.8569 7.7041 2.1128 Frc consts -- 0.9843 0.9095 0.3017 IR Inten -- 18.4950 0.2217 0.3133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.06 -0.06 0.00 0.07 -0.09 -0.03 0.06 2 6 -0.03 0.01 0.06 0.06 0.00 -0.07 0.09 -0.03 -0.06 3 1 -0.10 0.02 0.12 0.02 0.02 -0.02 0.13 -0.03 -0.06 4 1 -0.10 -0.02 0.12 -0.02 0.02 0.02 -0.13 -0.03 0.06 5 6 0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 0.01 0.01 6 1 0.17 -0.01 -0.05 -0.03 0.01 -0.04 -0.14 0.04 0.02 7 1 -0.01 0.00 -0.18 0.02 0.08 -0.01 0.09 0.01 0.19 8 6 0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 0.01 -0.01 9 1 0.17 0.01 -0.05 0.03 0.01 0.04 0.14 0.04 -0.02 10 1 -0.01 0.00 -0.18 -0.02 0.08 0.01 -0.09 0.01 -0.19 11 8 0.32 -0.28 0.22 -0.03 0.01 -0.16 0.01 0.00 0.02 12 8 0.32 0.28 0.22 0.03 0.01 0.16 -0.01 0.00 -0.02 13 6 0.04 0.00 0.03 0.03 0.02 0.00 0.17 0.01 -0.08 14 1 0.07 0.00 0.01 0.10 0.06 -0.02 0.53 0.06 -0.26 15 6 0.04 0.00 0.03 -0.03 0.02 0.00 -0.17 0.01 0.08 16 1 0.07 0.00 0.01 -0.10 0.06 0.02 -0.53 0.06 0.26 17 6 -0.17 0.02 -0.10 -0.20 0.02 0.32 0.00 -0.01 -0.02 18 1 -0.20 -0.01 -0.11 -0.09 0.18 0.37 0.03 -0.05 -0.07 19 6 -0.17 -0.02 -0.10 0.20 0.02 -0.32 0.00 -0.01 0.02 20 1 -0.20 0.01 -0.11 0.09 0.18 -0.37 -0.03 -0.05 0.07 21 6 -0.14 -0.01 -0.11 0.13 -0.08 -0.29 0.00 0.01 0.02 22 6 -0.14 0.01 -0.11 -0.13 -0.08 0.29 0.00 0.01 -0.02 23 8 -0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 549.6150 583.1780 600.5629 Red. masses -- 6.4139 5.5383 5.4337 Frc consts -- 1.1415 1.1098 1.1547 IR Inten -- 11.8598 0.8229 0.8028 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 2 6 0.04 0.02 0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 3 1 -0.03 0.02 -0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 4 1 0.03 0.02 0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 5 6 0.06 -0.09 0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 6 1 0.05 -0.05 0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 7 1 0.08 -0.10 0.12 -0.19 0.14 -0.08 -0.16 0.13 -0.28 8 6 -0.06 -0.09 -0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 9 1 -0.04 -0.05 -0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 10 1 -0.08 -0.10 -0.12 0.19 0.14 0.09 -0.16 -0.13 -0.28 11 8 -0.19 0.09 -0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 12 8 0.19 0.09 0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 13 6 -0.01 0.06 -0.06 0.10 -0.18 0.17 0.11 0.02 0.19 14 1 0.05 0.02 -0.12 0.09 -0.04 0.26 0.15 -0.19 0.01 15 6 0.01 0.06 0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 16 1 -0.05 0.02 0.12 -0.09 -0.04 -0.26 0.15 0.19 0.00 17 6 0.19 0.13 0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 18 1 0.32 0.33 0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 19 6 -0.19 0.13 -0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 20 1 -0.32 0.33 -0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 21 6 -0.23 -0.13 -0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 22 6 0.23 -0.13 0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 23 8 0.00 -0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 16 17 18 A A A Frequencies -- 677.8112 698.3425 732.2651 Red. masses -- 7.2707 12.1303 5.8945 Frc consts -- 1.9681 3.4854 1.8622 IR Inten -- 6.6164 1.4074 5.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.02 0.00 -0.02 0.00 0.03 -0.01 -0.02 2 6 -0.03 0.11 0.02 0.00 0.02 0.00 -0.03 -0.01 0.02 3 1 -0.21 0.15 0.18 0.00 0.02 0.02 0.15 -0.05 -0.12 4 1 -0.21 -0.15 0.18 0.00 -0.02 0.02 -0.15 -0.05 0.12 5 6 0.02 0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.02 6 1 0.03 -0.04 0.00 0.01 0.00 0.00 0.02 0.03 0.03 7 1 -0.02 -0.01 -0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 8 6 0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 -0.02 9 1 0.03 0.04 0.00 0.01 0.00 0.00 -0.02 0.03 -0.03 10 1 -0.02 0.01 -0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 11 8 -0.05 0.06 0.09 -0.13 -0.37 -0.06 0.09 0.10 -0.03 12 8 -0.05 -0.06 0.09 -0.13 0.37 -0.06 -0.09 0.10 0.03 13 6 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.01 0.00 -0.01 14 1 -0.02 0.06 0.00 -0.01 0.01 0.00 0.02 -0.01 -0.01 15 6 -0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 16 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.01 17 6 -0.05 0.03 0.11 -0.11 -0.03 -0.04 0.22 -0.17 -0.11 18 1 -0.31 -0.09 0.15 0.01 0.25 0.14 0.41 -0.19 -0.20 19 6 -0.05 -0.03 0.11 -0.11 0.03 -0.04 -0.22 -0.17 0.11 20 1 -0.31 0.09 0.15 0.01 -0.25 0.13 -0.41 -0.19 0.21 21 6 0.26 -0.04 -0.36 0.06 0.39 -0.06 0.09 0.05 -0.31 22 6 0.26 0.04 -0.36 0.06 -0.39 -0.06 -0.09 0.05 0.31 23 8 -0.13 0.00 0.18 0.33 0.00 0.26 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 773.3183 800.2857 801.7320 Red. masses -- 6.3603 1.2578 1.1392 Frc consts -- 2.2410 0.4746 0.4314 IR Inten -- 2.3064 0.8613 62.6389 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 -0.02 -0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 1 0.13 -0.05 -0.12 -0.06 0.05 0.03 0.39 -0.08 -0.27 4 1 -0.13 -0.05 0.12 -0.06 -0.05 0.03 0.39 0.08 -0.27 5 6 -0.02 0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 6 1 0.03 0.00 -0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 7 1 -0.04 0.01 -0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 8 6 0.02 0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 9 1 -0.03 0.00 0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 10 1 0.04 0.01 0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 11 8 0.05 0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 12 8 -0.05 0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.03 -0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 14 1 -0.04 0.03 0.01 -0.12 0.02 0.06 0.40 0.06 -0.22 15 6 0.00 0.03 0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 16 1 0.04 0.03 -0.01 -0.12 -0.02 0.06 0.40 -0.06 -0.22 17 6 0.01 -0.27 0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 18 1 -0.19 -0.26 0.34 0.23 -0.03 -0.19 -0.08 -0.01 0.06 19 6 -0.01 -0.27 -0.23 0.01 -0.02 -0.02 -0.01 0.01 0.03 20 1 0.19 -0.26 -0.34 0.23 0.03 -0.19 -0.08 0.01 0.06 21 6 -0.25 0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.25 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 23 8 0.00 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 879.6634 895.6813 973.9306 Red. masses -- 1.5248 1.1395 1.5936 Frc consts -- 0.6952 0.5386 0.8906 IR Inten -- 1.6651 15.7796 0.1910 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 0.01 0.08 -0.01 2 6 0.02 0.08 -0.02 -0.02 0.02 0.01 -0.01 0.08 0.01 3 1 -0.45 0.18 0.37 -0.21 0.06 0.19 0.31 0.01 -0.14 4 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 -0.32 0.01 0.14 5 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 0.07 -0.03 -0.01 6 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 -0.09 -0.07 -0.02 7 1 0.15 -0.02 0.20 0.01 -0.11 0.09 0.12 -0.03 0.14 8 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 -0.07 -0.03 0.01 9 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 0.09 -0.07 0.02 10 1 -0.15 -0.02 -0.19 0.01 0.11 0.09 -0.12 -0.03 -0.14 11 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 0.10 -0.04 0.03 14 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 -0.21 -0.05 0.21 15 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 -0.10 -0.04 -0.03 16 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 0.22 -0.05 -0.21 17 6 0.01 -0.04 0.00 0.00 0.02 -0.02 0.05 0.00 -0.01 18 1 -0.02 -0.06 0.01 0.35 -0.09 -0.31 -0.30 0.15 0.31 19 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 -0.05 0.00 0.01 20 1 0.01 -0.06 0.00 0.35 0.09 -0.31 0.30 0.15 -0.31 21 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 22 6 0.01 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 980.7058 982.8126 995.0770 Red. masses -- 1.3123 1.4263 1.9032 Frc consts -- 0.7436 0.8117 1.1103 IR Inten -- 1.7832 6.1750 0.0595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.05 0.02 0.02 -0.01 0.00 0.12 0.00 2 6 -0.06 0.04 0.05 -0.02 0.02 0.01 0.00 0.12 0.00 3 1 0.38 -0.05 -0.23 0.20 -0.03 -0.14 0.27 0.06 -0.14 4 1 0.38 0.05 -0.23 -0.19 -0.03 0.14 -0.27 0.06 0.14 5 6 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 0.08 6 1 -0.05 0.18 0.03 0.02 -0.03 0.00 0.24 -0.06 0.08 7 1 -0.07 -0.16 0.01 -0.04 -0.01 -0.06 -0.11 -0.13 -0.14 8 6 -0.01 -0.03 -0.03 0.02 -0.01 -0.01 0.00 -0.04 -0.08 9 1 -0.05 -0.18 0.03 -0.02 -0.03 0.00 -0.24 -0.06 -0.08 10 1 -0.07 0.16 0.01 0.04 -0.01 0.06 0.11 -0.13 0.14 11 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 0.05 0.00 0.00 -0.11 -0.02 0.06 0.04 -0.06 0.08 14 1 -0.19 -0.01 0.15 0.49 0.03 -0.26 0.10 -0.08 0.02 15 6 0.05 0.00 0.00 0.11 -0.02 -0.06 -0.04 -0.06 -0.08 16 1 -0.18 0.01 0.14 -0.49 0.03 0.26 -0.10 -0.08 -0.02 17 6 -0.01 0.00 0.03 0.03 0.00 -0.02 -0.06 0.01 0.04 18 1 0.24 -0.18 -0.27 -0.22 0.11 0.21 0.33 -0.15 -0.31 19 6 -0.01 0.00 0.03 -0.03 0.00 0.02 0.06 0.01 -0.04 20 1 0.24 0.18 -0.27 0.22 0.11 -0.22 -0.33 -0.15 0.31 21 6 0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.01 22 6 0.01 0.00 -0.02 -0.01 0.00 0.00 0.02 0.00 -0.01 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1058.7301 1060.3823 1071.2720 Red. masses -- 2.1785 1.6513 1.9866 Frc consts -- 1.4387 1.0940 1.3433 IR Inten -- 1.7677 2.2994 7.1338 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.07 0.02 -0.04 -0.04 0.04 0.04 -0.01 -0.02 2 6 0.07 0.07 0.02 0.04 -0.04 -0.04 -0.04 -0.01 0.02 3 1 0.25 0.09 0.45 -0.22 0.01 0.08 0.04 -0.03 -0.04 4 1 0.25 -0.09 0.45 0.21 0.01 -0.08 -0.04 -0.03 0.04 5 6 -0.10 0.14 -0.07 -0.01 0.01 0.12 0.03 0.00 -0.04 6 1 -0.08 0.18 -0.04 0.40 0.13 0.16 -0.11 0.04 -0.02 7 1 -0.08 0.17 -0.08 -0.11 0.07 -0.20 0.09 0.01 0.15 8 6 -0.10 -0.14 -0.07 0.01 0.01 -0.12 -0.03 0.00 0.04 9 1 -0.08 -0.18 -0.04 -0.40 0.13 -0.16 0.11 0.04 0.02 10 1 -0.08 -0.17 -0.08 0.11 0.08 0.20 -0.09 0.01 -0.15 11 8 0.01 0.03 0.01 0.00 -0.02 0.00 -0.01 -0.06 0.00 12 8 0.01 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.06 0.00 13 6 0.01 0.02 0.02 0.05 0.00 0.04 -0.02 0.00 0.00 14 1 0.09 0.16 0.08 0.03 0.20 0.17 0.03 0.02 -0.02 15 6 0.01 -0.02 0.02 -0.05 0.00 -0.04 0.02 0.00 0.00 16 1 0.09 -0.16 0.08 -0.03 0.20 -0.18 -0.03 0.02 0.02 17 6 -0.03 0.01 -0.05 0.04 -0.02 0.00 0.06 -0.03 0.09 18 1 -0.05 0.20 0.11 -0.06 0.19 0.22 0.56 0.30 0.08 19 6 -0.03 -0.01 -0.05 -0.04 -0.02 0.00 -0.06 -0.03 -0.09 20 1 -0.05 -0.19 0.11 0.06 0.19 -0.22 -0.56 0.30 -0.08 21 6 0.01 -0.01 0.02 0.01 -0.01 0.01 0.03 -0.03 0.05 22 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.03 -0.03 -0.05 23 8 0.03 0.00 0.01 0.00 0.06 0.00 0.00 0.17 0.00 31 32 33 A A A Frequencies -- 1094.0427 1099.4954 1099.6642 Red. masses -- 1.5979 2.3340 1.7804 Frc consts -- 1.1268 1.6624 1.2685 IR Inten -- 5.2045 7.8077 13.9492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.10 -0.08 -0.03 2 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 0.03 3 1 0.03 -0.03 -0.16 0.04 0.00 0.05 0.05 -0.11 -0.16 4 1 0.03 0.03 -0.16 0.03 -0.01 0.06 -0.05 -0.11 0.16 5 6 0.03 -0.03 0.02 -0.01 0.02 0.00 0.10 0.01 0.02 6 1 0.06 0.05 0.05 0.01 0.04 0.01 0.08 0.25 0.10 7 1 -0.05 -0.19 -0.01 0.02 0.04 0.04 0.23 0.18 0.22 8 6 0.03 0.03 0.02 -0.02 -0.02 -0.01 -0.10 0.01 -0.02 9 1 0.06 -0.05 0.05 0.00 -0.02 0.00 -0.08 0.25 -0.10 10 1 -0.05 0.19 -0.01 0.00 -0.02 0.02 -0.23 0.18 -0.23 11 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 0.02 0.00 12 8 0.02 -0.05 0.02 -0.04 0.07 -0.02 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 14 1 -0.02 -0.03 -0.01 0.00 0.03 0.01 0.14 0.34 0.19 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 16 1 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.14 0.34 -0.19 17 6 -0.11 0.02 -0.06 0.12 0.01 0.10 -0.04 0.02 0.00 18 1 0.27 0.55 0.16 0.43 0.42 0.28 0.00 -0.13 -0.15 19 6 -0.11 -0.03 -0.06 0.13 -0.01 0.10 0.03 0.02 -0.01 20 1 0.27 -0.55 0.16 0.42 -0.43 0.29 -0.03 -0.11 0.13 21 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 0.01 0.00 22 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 0.02 0.00 23 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 -0.06 0.00 34 35 36 A A A Frequencies -- 1165.4471 1170.7384 1182.0043 Red. masses -- 1.2125 1.1503 1.2225 Frc consts -- 0.9703 0.9289 1.0064 IR Inten -- 1.6857 1.5699 0.7491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 0.02 0.00 0.00 0.05 -0.04 -0.01 2 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 0.05 0.04 -0.01 3 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 -0.28 0.05 -0.34 4 1 0.05 0.03 0.19 0.09 0.00 0.12 -0.28 -0.05 -0.34 5 6 0.00 0.00 0.05 -0.04 0.00 0.07 -0.04 -0.02 -0.02 6 1 0.26 0.35 0.18 -0.05 -0.41 -0.09 0.00 0.11 0.03 7 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 -0.12 -0.14 -0.11 8 6 0.00 0.00 0.05 0.04 0.00 -0.07 -0.04 0.02 -0.02 9 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 -0.11 0.03 10 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 -0.12 0.14 -0.11 11 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 0.01 -0.02 0.04 14 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 0.13 0.38 0.25 15 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 0.01 0.02 0.04 16 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 0.13 -0.38 0.25 17 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 18 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 -0.06 0.00 0.04 19 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 20 1 -0.12 0.06 0.03 -0.03 0.00 0.01 -0.06 0.00 0.04 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1201.5185 1204.1151 1208.9153 Red. masses -- 1.4137 1.1508 3.0582 Frc consts -- 1.2025 0.9831 2.6333 IR Inten -- 1.1252 33.4851 233.5635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.02 0.00 0.01 0.02 0.02 0.00 0.00 2 6 -0.03 -0.08 0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 3 1 0.14 -0.09 0.16 -0.33 0.01 -0.46 -0.19 0.00 -0.31 4 1 0.14 0.09 0.15 0.33 0.01 0.46 0.19 0.00 0.31 5 6 0.02 -0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 6 1 0.02 -0.08 -0.01 0.06 0.21 0.06 0.02 0.13 0.04 7 1 0.13 0.12 0.13 0.01 -0.01 0.00 0.03 0.04 0.01 8 6 0.02 0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 9 1 0.02 0.08 -0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 10 1 0.13 -0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 11 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 12 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.01 13 6 -0.02 0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 14 1 0.04 0.56 0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.08 15 6 -0.02 -0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 16 1 0.04 -0.56 0.24 0.06 -0.30 0.15 0.02 -0.15 0.08 17 6 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.05 -0.02 18 1 0.07 -0.01 -0.04 0.04 0.08 0.06 -0.32 -0.33 -0.16 19 6 -0.02 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.05 0.02 20 1 0.07 0.00 -0.04 -0.04 0.08 -0.06 0.32 -0.33 0.16 21 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 22 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 23 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 40 41 42 A A A Frequencies -- 1240.4237 1306.5273 1335.6696 Red. masses -- 1.1163 2.8472 1.3215 Frc consts -- 1.0120 2.8636 1.3890 IR Inten -- 2.6923 10.9670 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.02 0.00 0.00 -0.05 0.02 -0.06 2 6 0.00 -0.02 0.01 0.02 0.00 0.00 0.05 0.02 0.06 3 1 -0.17 -0.01 -0.20 -0.05 0.01 -0.02 -0.21 0.02 -0.30 4 1 -0.17 0.01 -0.20 0.05 0.01 0.02 0.21 0.02 0.30 5 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 6 1 0.25 0.39 0.14 -0.02 -0.01 -0.01 -0.15 -0.22 -0.10 7 1 0.19 0.35 0.16 -0.04 -0.03 -0.05 -0.11 -0.21 -0.07 8 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 9 1 0.25 -0.39 0.14 0.02 -0.01 0.01 0.15 -0.22 0.10 10 1 0.19 -0.35 0.16 0.04 -0.03 0.05 0.11 -0.21 0.07 11 8 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.02 -0.05 0.01 0.00 0.00 0.00 13 6 -0.01 -0.01 -0.02 0.00 -0.01 -0.01 -0.01 -0.06 -0.04 14 1 -0.02 -0.04 -0.03 0.01 0.08 0.04 0.07 0.39 0.22 15 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.01 -0.06 0.04 16 1 -0.02 0.04 -0.03 -0.01 0.08 -0.05 -0.07 0.39 -0.22 17 6 -0.02 -0.01 0.00 0.19 0.08 0.16 -0.01 -0.01 -0.01 18 1 0.03 0.00 -0.02 -0.23 -0.56 -0.17 0.03 0.04 0.01 19 6 -0.02 0.01 0.00 -0.19 0.08 -0.16 0.01 -0.01 0.01 20 1 0.03 0.00 -0.02 0.23 -0.56 0.17 -0.03 0.04 -0.01 21 6 0.00 0.00 0.00 0.08 0.04 0.05 -0.01 0.00 0.00 22 6 0.00 0.00 0.00 -0.08 0.04 -0.05 0.01 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.4083 1391.4674 1403.8306 Red. masses -- 1.1131 8.0487 1.4302 Frc consts -- 1.2697 9.1817 1.6606 IR Inten -- 2.6425 207.5347 10.5603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 0.01 0.01 0.02 -0.04 0.00 2 6 0.01 0.02 0.01 0.00 -0.01 0.01 0.02 0.04 0.00 3 1 0.02 0.01 0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 4 1 -0.02 0.01 -0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 5 6 0.03 -0.05 0.02 0.02 0.00 0.01 -0.08 -0.08 -0.05 6 1 -0.43 0.24 0.08 -0.16 0.06 0.02 0.48 -0.12 -0.03 7 1 -0.07 0.25 -0.41 -0.02 0.09 -0.15 0.11 -0.17 0.42 8 6 -0.03 -0.05 -0.02 0.02 -0.01 0.01 -0.08 0.08 -0.05 9 1 0.44 0.24 -0.09 -0.14 -0.05 0.01 0.48 0.12 -0.03 10 1 0.07 0.25 0.41 -0.02 -0.08 -0.13 0.11 0.17 0.41 11 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 14 1 0.01 0.04 0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 15 6 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 16 1 -0.01 0.04 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 17 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 18 1 0.03 0.02 0.00 -0.23 -0.24 -0.18 -0.04 -0.02 0.00 19 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 20 1 -0.03 0.02 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 21 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 22 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 23 8 0.00 0.00 0.00 -0.28 0.00 -0.19 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1408.2416 1441.3982 1480.1164 Red. masses -- 2.1084 2.3167 5.6627 Frc consts -- 2.4635 2.8358 7.3091 IR Inten -- 1.5014 3.1187 98.1160 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.01 0.07 -0.08 0.04 -0.15 -0.06 -0.07 2 6 -0.03 -0.05 -0.01 -0.07 -0.08 -0.04 -0.15 0.06 -0.07 3 1 -0.18 -0.04 -0.16 0.01 -0.07 0.06 0.12 0.01 -0.11 4 1 -0.18 0.04 -0.16 -0.01 -0.07 -0.06 0.12 -0.01 -0.11 5 6 0.03 0.21 0.02 0.14 0.11 0.11 0.05 0.00 0.02 6 1 0.21 -0.38 -0.16 -0.26 -0.35 -0.10 0.08 0.10 0.04 7 1 -0.05 -0.34 0.24 -0.17 -0.30 -0.19 0.13 0.16 0.09 8 6 0.03 -0.21 0.02 -0.14 0.11 -0.11 0.05 0.00 0.02 9 1 0.21 0.37 -0.16 0.26 -0.35 0.10 0.08 -0.10 0.05 10 1 -0.05 0.34 0.24 0.17 -0.30 0.19 0.13 -0.16 0.09 11 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 13 6 0.00 0.01 0.00 0.01 0.05 0.04 0.04 0.14 0.07 14 1 0.00 0.07 0.03 -0.03 -0.24 -0.13 0.05 0.06 0.01 15 6 0.00 -0.01 0.00 -0.01 0.05 -0.04 0.04 -0.14 0.08 16 1 0.00 -0.07 0.03 0.03 -0.24 0.13 0.05 -0.06 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 0.37 -0.04 18 1 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.43 0.07 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 -0.37 -0.04 20 1 -0.02 0.01 0.00 0.00 -0.01 0.01 -0.43 -0.07 -0.01 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 22 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 23 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.9789 1672.5857 1695.4934 Red. masses -- 4.5390 9.5419 8.4361 Frc consts -- 6.3835 15.7275 14.2885 IR Inten -- 2.8095 13.5692 18.2269 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.01 0.23 -0.12 -0.13 -0.17 0.21 0.14 0.34 2 6 0.15 -0.01 0.23 -0.12 0.13 -0.17 -0.21 0.13 -0.34 3 1 -0.19 -0.05 -0.34 -0.04 0.10 -0.12 0.11 0.15 0.08 4 1 -0.19 0.05 -0.34 -0.04 -0.10 -0.12 -0.11 0.15 -0.08 5 6 -0.06 -0.03 -0.06 0.03 -0.01 0.01 0.07 0.01 0.06 6 1 -0.10 -0.13 -0.07 0.10 0.08 0.03 0.14 0.05 0.04 7 1 -0.05 -0.09 -0.01 0.07 0.09 0.06 0.03 0.01 0.04 8 6 -0.06 0.03 -0.06 0.03 0.01 0.01 -0.07 0.01 -0.06 9 1 -0.10 0.13 -0.07 0.10 -0.08 0.03 -0.14 0.05 -0.04 10 1 -0.05 0.09 -0.01 0.07 -0.09 0.06 -0.03 0.01 -0.04 11 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 13 6 -0.05 0.24 -0.11 0.07 0.43 0.17 -0.14 -0.19 -0.31 14 1 -0.13 -0.15 -0.32 0.02 0.02 -0.06 -0.04 0.30 0.00 15 6 -0.05 -0.24 -0.11 0.07 -0.43 0.17 0.14 -0.19 0.31 16 1 -0.13 0.15 -0.32 0.02 -0.02 -0.06 0.04 0.30 0.00 17 6 0.01 0.06 0.00 0.01 -0.33 -0.03 0.02 0.00 0.00 18 1 -0.01 0.01 -0.04 0.04 -0.05 0.21 -0.05 0.01 0.04 19 6 0.01 -0.06 0.00 0.01 0.33 -0.03 -0.02 -0.01 0.00 20 1 -0.01 -0.01 -0.04 0.04 0.05 0.21 0.05 0.01 -0.04 21 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2099.3399 2175.7745 2985.5662 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1665 35.9179 5.7043 IR Inten -- 616.7608 199.7381 0.5078 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 -0.01 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 0.04 0.00 -0.05 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 7 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 0.20 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.05 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 10 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 -0.20 11 8 0.15 0.34 0.10 0.14 0.31 0.09 0.00 0.00 0.00 12 8 -0.15 0.34 -0.10 0.14 -0.31 0.09 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 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.03 0.04 0.03 0.06 -0.01 0.04 0.00 0.00 0.00 18 1 0.00 -0.02 -0.03 0.02 -0.07 0.03 0.00 0.00 0.00 19 6 -0.03 0.04 -0.03 0.06 0.01 0.04 0.00 0.00 0.00 20 1 0.00 -0.02 0.03 0.02 0.07 0.03 0.00 0.00 0.00 21 6 0.27 -0.49 0.17 -0.24 0.53 -0.15 0.00 0.00 0.00 22 6 -0.27 -0.49 -0.17 -0.24 -0.53 -0.15 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0852 3078.3840 3079.2752 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8249 5.8568 5.8770 IR Inten -- 11.2906 6.3413 2.0294 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 -0.04 0.00 0.05 -0.02 0.02 -0.03 0.02 -0.03 0.03 6 1 0.00 0.14 -0.36 -0.04 -0.19 0.55 0.04 0.18 -0.53 7 1 0.51 -0.20 -0.21 0.34 -0.12 -0.17 -0.36 0.13 0.18 8 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 -0.02 -0.03 -0.03 9 1 0.00 -0.14 -0.36 -0.04 0.19 0.55 -0.04 0.19 0.54 10 1 0.51 0.20 -0.21 0.34 0.12 -0.17 0.36 0.13 -0.18 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4459 3165.4218 3179.5632 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3609 6.4203 IR Inten -- 49.6557 10.6247 45.9467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.01 0.01 -0.06 -0.01 0.00 0.01 0.00 2 6 -0.01 -0.06 0.01 0.01 0.05 -0.01 0.00 0.01 0.00 3 1 0.10 0.72 -0.07 -0.09 -0.63 0.06 -0.02 -0.16 0.02 4 1 -0.09 0.63 0.06 -0.10 0.71 0.07 0.02 -0.15 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.01 0.00 0.00 0.01 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 8 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 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.03 -0.04 14 1 0.07 -0.08 0.11 0.09 -0.10 0.14 0.31 -0.34 0.51 15 6 0.01 0.01 0.01 -0.01 0.00 -0.01 0.02 0.03 0.04 16 1 -0.08 -0.09 -0.12 0.08 0.09 0.13 -0.31 -0.35 -0.51 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9319 3220.2944 3227.1060 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6023 6.6724 IR Inten -- 73.9307 52.8645 86.3135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.02 0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 4 1 0.03 -0.18 -0.02 0.00 -0.02 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 0.00 0.00 -0.01 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 0.00 0.00 -0.01 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 8 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 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.30 -0.35 0.50 0.00 0.00 0.00 -0.01 0.01 -0.02 15 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.30 0.34 0.50 0.00 0.00 0.00 -0.01 -0.01 -0.02 17 6 0.00 0.00 0.00 -0.02 0.04 -0.04 -0.02 0.04 -0.04 18 1 0.01 -0.02 0.02 0.27 -0.42 0.50 0.27 -0.42 0.50 19 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 20 1 0.01 0.02 0.02 -0.28 -0.42 -0.50 0.27 0.42 0.50 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 8 and mass 15.99491 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 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.808542102.065372771.37775 X 0.99984 0.00004 0.01765 Y -0.00004 1.00000 0.00000 Z -0.01765 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04120 0.03125 Rotational constants (GHZ): 1.25783 0.85856 0.65121 1 imaginary frequencies ignored. Zero-point vibrational energy 485711.5 (Joules/Mol) 116.08784 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.79 160.85 163.49 239.42 270.50 (Kelvin) 318.98 347.43 489.69 564.38 644.03 708.34 790.77 839.06 864.08 975.22 1004.76 1053.56 1112.63 1151.43 1153.51 1265.64 1288.68 1401.27 1411.02 1414.05 1431.69 1523.27 1525.65 1541.32 1574.08 1581.93 1582.17 1676.82 1684.43 1700.64 1728.72 1732.45 1739.36 1784.69 1879.80 1921.73 2001.92 2002.01 2019.80 2026.14 2073.85 2129.55 2222.88 2406.47 2439.43 3020.48 3130.45 4295.56 4327.96 4429.10 4430.38 4552.93 4554.33 4574.68 4589.59 4633.28 4643.08 Zero-point correction= 0.184998 (Hartree/Particle) Thermal correction to Energy= 0.195187 Thermal correction to Enthalpy= 0.196131 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133493 Sum of electronic and thermal Energies= 0.143682 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.447 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.503 Vibrational 120.704 33.485 27.561 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.237 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.992 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.678 Vibration 12 0.905 1.141 0.545 Vibration 13 0.940 1.068 0.480 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340321D-68 -68.468112 -157.653653 Total V=0 0.421471D+17 16.624767 38.279941 Vib (Bot) 0.352094D-82 -82.453342 -189.855835 Vib (Bot) 1 0.330801D+01 0.519567 1.196347 Vib (Bot) 2 0.183125D+01 0.262747 0.604997 Vib (Bot) 3 0.180101D+01 0.255517 0.588349 Vib (Bot) 4 0.121246D+01 0.083666 0.192649 Vib (Bot) 5 0.106532D+01 0.027479 0.063274 Vib (Bot) 6 0.891567D+00 -0.049846 -0.114775 Vib (Bot) 7 0.811459D+00 -0.090734 -0.208922 Vib (Bot) 8 0.545444D+00 -0.263250 -0.606155 Vib (Bot) 9 0.456933D+00 -0.340148 -0.783219 Vib (Bot) 10 0.383843D+00 -0.415846 -0.957521 Vib (Bot) 11 0.336102D+00 -0.473529 -1.090341 Vib (Bot) 12 0.285637D+00 -0.544185 -1.253033 Vib (Bot) 13 0.260464D+00 -0.584252 -1.345291 Vib (Bot) 14 0.248489D+00 -0.604693 -1.392356 Vib (V=0) 0.436051D+03 2.639537 6.077759 Vib (V=0) 1 0.384559D+01 0.584962 1.346926 Vib (V=0) 2 0.239828D+01 0.379900 0.874751 Vib (V=0) 3 0.236913D+01 0.374589 0.862523 Vib (V=0) 4 0.181151D+01 0.258040 0.594159 Vib (V=0) 5 0.167682D+01 0.224486 0.516899 Vib (V=0) 6 0.152220D+01 0.182472 0.420156 Vib (V=0) 7 0.145313D+01 0.162306 0.373723 Vib (V=0) 8 0.123994D+01 0.093400 0.215062 Vib (V=0) 9 0.117734D+01 0.070901 0.163257 Vib (V=0) 10 0.113035D+01 0.053211 0.122523 Vib (V=0) 11 0.110247D+01 0.042365 0.097549 Vib (V=0) 12 0.107584D+01 0.031747 0.073099 Vib (V=0) 13 0.106377D+01 0.026850 0.061823 Vib (V=0) 14 0.105834D+01 0.024626 0.056704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103494D+07 6.014914 13.849852 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007098 -0.000014090 0.000021702 2 6 -0.000030635 0.000016182 0.000029999 3 1 0.000014591 -0.000005829 0.000003329 4 1 -0.000011319 -0.000006346 0.000000773 5 6 0.000005976 -0.000003967 -0.000011574 6 1 -0.000001289 0.000002345 0.000002087 7 1 -0.000003631 -0.000000900 -0.000002145 8 6 -0.000004206 0.000006673 -0.000003020 9 1 0.000000632 0.000000911 -0.000002783 10 1 -0.000000694 -0.000000705 0.000000620 11 8 0.000023696 0.000014274 -0.000017708 12 8 -0.000012219 0.000006248 0.000005708 13 6 -0.000021207 -0.000008815 0.000021180 14 1 -0.000007297 -0.000003026 -0.000006353 15 6 -0.000019259 0.000016025 0.000015174 16 1 -0.000004157 0.000002127 -0.000003120 17 6 0.000018683 -0.000020556 -0.000034503 18 1 -0.000012084 0.000005370 0.000011841 19 6 0.000021461 -0.000013072 -0.000048573 20 1 0.000004968 0.000014334 0.000007760 21 6 0.000024932 0.000010686 0.000002467 22 6 -0.000018839 0.000001029 0.000013560 23 8 0.000024800 -0.000018897 -0.000006422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048573 RMS 0.000014579 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052177 RMS 0.000010420 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 --- -0.06627 0.00127 0.00419 0.00818 0.00875 Eigenvalues --- 0.01084 0.01170 0.01252 0.01807 0.01833 Eigenvalues --- 0.02287 0.02376 0.02496 0.03112 0.03415 Eigenvalues --- 0.03424 0.03521 0.03707 0.03752 0.03845 Eigenvalues --- 0.03868 0.04382 0.04924 0.04970 0.05176 Eigenvalues --- 0.05806 0.07195 0.07237 0.07873 0.07963 Eigenvalues --- 0.08726 0.10410 0.11072 0.11132 0.11741 Eigenvalues --- 0.13289 0.14508 0.16723 0.17271 0.25175 Eigenvalues --- 0.30784 0.31501 0.31748 0.32144 0.33623 Eigenvalues --- 0.34565 0.35181 0.35263 0.35500 0.36199 Eigenvalues --- 0.37234 0.37827 0.38936 0.39525 0.40343 Eigenvalues --- 0.40586 0.44244 0.49746 0.53878 0.60799 Eigenvalues --- 0.67289 1.17461 1.18355 Eigenvectors required to have negative eigenvalues: R8 R4 R20 D67 D69 1 -0.57045 -0.57018 0.14521 0.13524 -0.13524 R17 R7 R3 D36 D13 1 -0.12681 0.12594 0.12589 -0.11284 0.11283 Angle between quadratic step and forces= 56.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00071858 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 0.00001 0.00000 0.00001 0.00001 2.08317 R2 2.81668 -0.00001 0.00000 0.00002 0.00002 2.81670 R3 2.63240 0.00001 0.00000 0.00009 0.00009 2.63249 R4 4.08657 0.00005 0.00000 -0.00025 -0.00025 4.08632 R5 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R6 2.81670 -0.00001 0.00000 0.00000 0.00000 2.81670 R7 2.63245 0.00001 0.00000 0.00004 0.00004 2.63249 R8 4.08612 0.00005 0.00000 0.00020 0.00020 4.08632 R9 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R10 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R11 2.87800 -0.00001 0.00000 -0.00001 -0.00001 2.87799 R12 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R13 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R14 2.30653 0.00002 0.00000 0.00001 0.00001 2.30654 R15 2.30654 -0.00001 0.00000 -0.00001 -0.00001 2.30654 R16 2.07987 0.00001 0.00000 0.00002 0.00002 2.07989 R17 2.64043 0.00002 0.00000 -0.00002 -0.00002 2.64040 R18 2.07989 0.00001 0.00000 0.00000 0.00000 2.07989 R19 2.06531 0.00000 0.00000 0.00003 0.00003 2.06534 R20 2.66159 0.00001 0.00000 0.00007 0.00007 2.66166 R21 2.81427 0.00001 0.00000 -0.00003 -0.00003 2.81424 R22 2.06531 0.00000 0.00000 0.00002 0.00002 2.06534 R23 2.81428 -0.00001 0.00000 -0.00004 -0.00004 2.81424 R24 2.66258 -0.00001 0.00000 -0.00003 -0.00003 2.66255 R25 2.66252 0.00001 0.00000 0.00003 0.00003 2.66255 A1 2.02903 0.00000 0.00000 0.00004 0.00004 2.02907 A2 2.09400 0.00000 0.00000 -0.00008 -0.00008 2.09392 A3 1.71097 0.00000 0.00000 0.00012 0.00012 1.71110 A4 2.09316 -0.00001 0.00000 -0.00014 -0.00014 2.09303 A5 1.65529 -0.00001 0.00000 -0.00009 -0.00009 1.65520 A6 1.68820 0.00002 0.00000 0.00041 0.00041 1.68861 A7 2.02910 0.00000 0.00000 -0.00002 -0.00002 2.02907 A8 2.09376 0.00001 0.00000 0.00016 0.00016 2.09392 A9 1.71134 -0.00001 0.00000 -0.00024 -0.00024 1.71110 A10 2.09318 0.00000 0.00000 -0.00015 -0.00015 2.09302 A11 1.65525 -0.00001 0.00000 -0.00005 -0.00005 1.65520 A12 1.68828 0.00002 0.00000 0.00033 0.00033 1.68861 A13 1.92124 0.00000 0.00000 0.00006 0.00006 1.92130 A14 1.87553 0.00000 0.00000 -0.00007 -0.00007 1.87546 A15 1.98199 0.00001 0.00000 0.00000 0.00000 1.98199 A16 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A17 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A18 1.90381 0.00000 0.00000 -0.00003 -0.00003 1.90377 A19 1.98202 0.00001 0.00000 -0.00002 -0.00002 1.98199 A20 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A21 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A22 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A23 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A24 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A25 2.10717 0.00000 0.00000 -0.00001 -0.00001 2.10716 A26 2.06325 0.00000 0.00000 0.00001 0.00001 2.06326 A27 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A28 2.06331 0.00000 0.00000 -0.00005 -0.00005 2.06326 A29 2.10712 0.00000 0.00000 0.00004 0.00004 2.10716 A30 2.10010 0.00000 0.00000 0.00002 0.00002 2.10013 A31 1.54725 -0.00002 0.00000 -0.00054 -0.00054 1.54671 A32 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A33 1.74462 0.00003 0.00000 0.00109 0.00109 1.74572 A34 2.20179 0.00000 0.00000 -0.00008 -0.00008 2.20170 A35 2.10341 0.00000 0.00000 -0.00012 -0.00012 2.10329 A36 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A37 1.87757 0.00000 0.00000 0.00000 0.00000 1.87757 A38 1.54685 -0.00001 0.00000 -0.00014 -0.00014 1.54671 A39 1.74495 0.00002 0.00000 0.00077 0.00077 1.74572 A40 2.20199 0.00000 0.00000 -0.00028 -0.00028 2.20170 A41 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A42 2.10326 0.00000 0.00000 0.00003 0.00003 2.10329 A43 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A44 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A45 1.90270 0.00001 0.00000 0.00002 0.00002 1.90272 A46 2.35201 0.00000 0.00000 0.00003 0.00003 2.35203 A47 2.02841 0.00000 0.00000 -0.00002 -0.00002 2.02839 A48 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A49 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 D1 2.96436 0.00000 0.00000 0.00044 0.00044 2.96480 D2 0.80442 0.00000 0.00000 0.00044 0.00044 0.80486 D3 -1.21177 0.00000 0.00000 0.00043 0.00043 -1.21134 D4 -0.56214 -0.00001 0.00000 -0.00006 -0.00006 -0.56220 D5 -2.72208 -0.00001 0.00000 -0.00006 -0.00006 -2.72214 D6 1.54491 -0.00001 0.00000 -0.00007 -0.00007 1.54484 D7 1.19412 0.00001 0.00000 0.00033 0.00033 1.19446 D8 -0.96582 0.00001 0.00000 0.00034 0.00034 -0.96548 D9 -2.98201 0.00001 0.00000 0.00033 0.00033 -2.98168 D10 0.01859 -0.00001 0.00000 -0.00014 -0.00014 0.01845 D11 -2.95343 -0.00001 0.00000 -0.00014 -0.00014 -2.95357 D12 -2.72373 0.00000 0.00000 0.00035 0.00035 -2.72339 D13 0.58743 0.00001 0.00000 0.00035 0.00035 0.58778 D14 1.82192 0.00001 0.00000 0.00024 0.00024 1.82216 D15 -1.15010 0.00001 0.00000 0.00024 0.00024 -1.14986 D16 3.12731 0.00000 0.00000 -0.00004 -0.00004 3.12728 D17 -0.92699 -0.00001 0.00000 -0.00039 -0.00039 -0.92739 D18 1.18061 -0.00001 0.00000 -0.00034 -0.00034 1.18027 D19 -1.10675 0.00000 0.00000 0.00001 0.00001 -1.10674 D20 1.12213 -0.00001 0.00000 -0.00035 -0.00035 1.12178 D21 -3.05346 -0.00001 0.00000 -0.00029 -0.00029 -3.05374 D22 1.00410 -0.00001 0.00000 -0.00007 -0.00007 1.00402 D23 -3.05021 -0.00001 0.00000 -0.00043 -0.00043 -3.05064 D24 -0.94261 -0.00001 0.00000 -0.00038 -0.00038 -0.94299 D25 -0.80549 0.00001 0.00000 0.00063 0.00063 -0.80486 D26 1.21072 0.00001 0.00000 0.00062 0.00062 1.21134 D27 -2.96533 0.00001 0.00000 0.00053 0.00053 -2.96479 D28 2.72149 0.00001 0.00000 0.00065 0.00065 2.72214 D29 -1.54549 0.00001 0.00000 0.00064 0.00064 -1.54484 D30 0.56165 0.00001 0.00000 0.00055 0.00055 0.56220 D31 0.96515 -0.00001 0.00000 0.00033 0.00033 0.96548 D32 2.98136 -0.00001 0.00000 0.00032 0.00032 2.98168 D33 -1.19469 -0.00001 0.00000 0.00023 0.00023 -1.19446 D34 2.95381 0.00000 0.00000 -0.00023 -0.00023 2.95357 D35 -0.01814 0.00000 0.00000 -0.00031 -0.00031 -0.01845 D36 -0.58748 0.00000 0.00000 -0.00030 -0.00030 -0.58778 D37 2.72376 0.00000 0.00000 -0.00038 -0.00038 2.72339 D38 1.15005 -0.00001 0.00000 -0.00019 -0.00019 1.14986 D39 -1.82189 -0.00001 0.00000 -0.00027 -0.00027 -1.82216 D40 0.92707 0.00000 0.00000 0.00032 0.00032 0.92739 D41 -3.12730 -0.00001 0.00000 0.00002 0.00002 -3.12728 D42 -1.18073 0.00000 0.00000 0.00046 0.00046 -1.18027 D43 -1.12218 0.00000 0.00000 0.00039 0.00039 -1.12178 D44 1.10664 0.00000 0.00000 0.00009 0.00009 1.10674 D45 3.05321 0.00001 0.00000 0.00053 0.00053 3.05374 D46 3.05014 0.00001 0.00000 0.00051 0.00051 3.05064 D47 -1.00423 0.00000 0.00000 0.00020 0.00020 -1.00402 D48 0.94234 0.00001 0.00000 0.00065 0.00065 0.94299 D49 0.00034 0.00000 0.00000 -0.00034 -0.00034 0.00000 D50 2.16158 0.00000 0.00000 -0.00034 -0.00034 2.16125 D51 -2.09069 0.00000 0.00000 -0.00034 -0.00034 -2.09103 D52 -2.16080 0.00000 0.00000 -0.00045 -0.00045 -2.16125 D53 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D54 2.03136 0.00000 0.00000 -0.00046 -0.00046 2.03090 D55 2.09148 0.00000 0.00000 -0.00045 -0.00045 2.09103 D56 -2.03046 0.00000 0.00000 -0.00045 -0.00045 -2.03091 D57 0.00045 0.00000 0.00000 -0.00045 -0.00045 0.00000 D58 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D59 2.97281 0.00000 0.00000 -0.00007 -0.00007 2.97273 D60 -2.97258 0.00000 0.00000 -0.00016 -0.00016 -2.97273 D61 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D62 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D63 -1.77250 0.00002 0.00000 0.00022 0.00022 -1.77228 D64 1.86190 0.00003 0.00000 0.00075 0.00075 1.86265 D65 1.77316 -0.00002 0.00000 -0.00088 -0.00088 1.77228 D66 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D67 -2.64823 0.00001 0.00000 -0.00002 -0.00002 -2.64825 D68 -1.86132 -0.00003 0.00000 -0.00133 -0.00133 -1.86265 D69 2.64926 -0.00001 0.00000 -0.00101 -0.00101 2.64825 D70 0.00047 -0.00001 0.00000 -0.00047 -0.00047 0.00000 D71 1.20209 0.00001 0.00000 0.00045 0.00045 1.20254 D72 -1.94896 -0.00001 0.00000 -0.00026 -0.00026 -1.94921 D73 -0.44453 0.00001 0.00000 0.00045 0.00045 -0.44409 D74 2.68760 -0.00001 0.00000 -0.00025 -0.00025 2.68735 D75 -3.12663 0.00002 0.00000 0.00086 0.00086 -3.12578 D76 0.00551 0.00000 0.00000 0.00015 0.00015 0.00566 D77 -1.20372 0.00001 0.00000 0.00118 0.00118 -1.20254 D78 1.94827 0.00001 0.00000 0.00094 0.00094 1.94921 D79 3.12489 0.00000 0.00000 0.00088 0.00088 3.12577 D80 -0.00630 0.00001 0.00000 0.00064 0.00064 -0.00566 D81 0.44260 0.00001 0.00000 0.00149 0.00149 0.44408 D82 -2.68860 0.00001 0.00000 0.00125 0.00125 -2.68735 D83 -3.12361 0.00000 0.00000 -0.00073 -0.00073 -3.12435 D84 0.00975 -0.00001 0.00000 -0.00054 -0.00054 0.00921 D85 3.12465 -0.00001 0.00000 -0.00031 -0.00031 3.12435 D86 -0.00946 0.00000 0.00000 0.00025 0.00025 -0.00921 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 17:44:09 2016.