Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1088. 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 20-Mar-2014 ****************************************** %chk=E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.34286 0.67285 -0.65983 C -1.12257 1.28965 -0.03245 C -1.38493 -1.40051 0.13755 C -2.34318 -0.67121 -0.66051 H -3.13337 1.31736 -1.05307 H -3.13397 -1.31494 -1.05449 C -1.02753 0.76216 1.40605 H -0.09175 1.15276 1.88313 H -1.89575 1.15081 1.99569 C -1.02772 -0.76326 1.40529 H -0.09171 -1.15449 1.88149 H -1.89565 -1.15238 1.99503 H -1.41276 -2.5182 0.12265 H -1.14982 2.40736 -0.04625 C 0.34936 -0.66312 -0.99757 H 0.3182 -1.06958 -2.04178 C 0.61112 0.5525 -1.16864 H 0.57966 0.95968 -2.21256 C 1.47456 1.18933 -0.12034 O 2.01332 2.2549 0.12952 C 1.47578 -1.17251 -0.14804 O 2.01378 -2.23842 0.10202 O 2.14632 -0.00038 0.13305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5044 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3441 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5351 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1181 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.2 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4447 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4632 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.2 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0931 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5254 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1207 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1192 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.121 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.2552 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.5 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.121 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.5 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.2199 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3896 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.3793 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.2303 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.662 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.1036 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 107.4653 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 112.6395 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 106.6468 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 110.8894 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 108.6644 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 110.351 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 114.8791 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 118.7348 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 93.9371 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 116.9349 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 96.2355 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 110.3523 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 120.2909 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.1028 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 112.4366 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3208 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.0472 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 110.0688 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.6053 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.4177 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.3305 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 115.8482 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 114.8357 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 96.65 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.413 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.3366 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.6041 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 109.7056 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 124.009 calculate D2E/DX2 analytically ! ! A33 A(3,15,21) 100.7161 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 103.2978 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 115.1705 calculate D2E/DX2 analytically ! ! A36 A(17,15,21) 104.4458 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 95.1508 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 109.7019 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 87.1591 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 118.2196 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 115.8465 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.8491 calculate D2E/DX2 analytically ! ! A43 A(17,19,20) 140.1931 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 92.42 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 119.8028 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 138.0736 calculate D2E/DX2 analytically ! ! A47 A(15,21,23) 101.0638 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 119.101 calculate D2E/DX2 analytically ! ! A49 A(19,23,21) 117.0902 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.5837 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.989 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 58.7913 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 121.7304 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -0.6969 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -121.8946 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 12.5959 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.2682 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.6664 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0059 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 176.4921 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -66.1131 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 55.0481 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -60.0032 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 57.3916 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 178.5528 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 61.4511 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 178.8458 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -59.9929 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -55.8895 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 66.5609 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -171.5982 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 59.6826 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -177.867 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -56.026 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) -178.534 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -56.0837 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 65.7573 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.1561 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -134.2189 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) 179.6126 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 11.2376 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -64.5825 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 127.0425 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.5886 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -163.2262 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 83.8519 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) -178.6915 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 50.6709 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -62.251 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 64.6965 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -65.9411 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -178.8631 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -66.5915 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 55.8474 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,21) 171.5672 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 177.8311 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -59.73 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,21) 55.9898 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 56.0588 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) 178.4977 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,21) -65.7825 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -11.9545 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 120.7546 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -120.4234 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -132.7418 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0327 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 118.7893 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 108.4356 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -118.8552 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0332 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) 0.0243 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -115.6037 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 89.3579 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 125.2953 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 9.6673 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -145.3711 calculate D2E/DX2 analytically ! ! D68 D(21,15,17,2) -113.8953 calculate D2E/DX2 analytically ! ! D69 D(21,15,17,18) 130.4768 calculate D2E/DX2 analytically ! ! D70 D(21,15,17,19) -24.5616 calculate D2E/DX2 analytically ! ! D71 D(3,15,21,22) 73.2407 calculate D2E/DX2 analytically ! ! D72 D(3,15,21,23) -123.1442 calculate D2E/DX2 analytically ! ! D73 D(16,15,21,22) -44.6709 calculate D2E/DX2 analytically ! ! D74 D(16,15,21,23) 118.9443 calculate D2E/DX2 analytically ! ! D75 D(17,15,21,22) -157.2216 calculate D2E/DX2 analytically ! ! D76 D(17,15,21,23) 6.3936 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,20) -88.8934 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 125.2387 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,20) 176.7572 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) 30.8892 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,20) 22.4235 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -123.4444 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,21) -25.5875 calculate D2E/DX2 analytically ! ! D84 D(20,19,23,21) 178.8669 calculate D2E/DX2 analytically ! ! D85 D(15,21,23,19) 14.8788 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,19) -177.5787 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342861 0.672849 -0.659832 2 6 0 -1.122572 1.289646 -0.032448 3 6 0 -1.384931 -1.400514 0.137546 4 6 0 -2.343183 -0.671213 -0.660510 5 1 0 -3.133368 1.317362 -1.053072 6 1 0 -3.133970 -1.314938 -1.054485 7 6 0 -1.027533 0.762156 1.406046 8 1 0 -0.091752 1.152757 1.883130 9 1 0 -1.895753 1.150812 1.995693 10 6 0 -1.027723 -0.763256 1.405293 11 1 0 -0.091713 -1.154485 1.881485 12 1 0 -1.895649 -1.152383 1.995027 13 1 0 -1.412762 -2.518198 0.122649 14 1 0 -1.149823 2.407361 -0.046251 15 6 0 0.349361 -0.663124 -0.997571 16 1 0 0.318202 -1.069584 -2.041778 17 6 0 0.611123 0.552503 -1.168635 18 1 0 0.579659 0.959683 -2.212562 19 6 0 1.474560 1.189328 -0.120336 20 8 0 2.013318 2.254905 0.129523 21 6 0 1.475782 -1.172510 -0.148041 22 8 0 2.013780 -2.238416 0.102015 23 8 0 2.146320 -0.000383 0.133049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504378 0.000000 3 C 2.419148 2.708263 0.000000 4 C 1.344063 2.393600 1.444652 0.000000 5 H 1.093131 2.255158 3.444046 2.175529 0.000000 6 H 2.175524 3.445887 2.118348 1.093134 2.632301 7 C 2.450697 1.535104 2.532581 2.838333 3.284822 8 H 3.429936 2.179626 3.352397 3.855634 4.230816 9 H 2.734990 2.174958 3.197329 3.251981 3.294601 10 C 2.838438 2.508087 1.463174 2.450806 3.847891 11 H 3.855530 3.271023 2.185010 3.429929 4.896256 12 H 3.252652 3.266773 1.942328 2.735632 4.113696 13 H 3.414695 3.822034 1.118130 2.211419 4.365126 14 H 2.192796 1.118133 3.819551 3.358429 2.477143 15 C 3.024392 2.628946 2.200000 2.713571 4.006845 16 H 3.468011 3.417484 2.785611 3.024826 4.311425 17 C 2.999897 2.200000 3.082955 3.237839 3.823556 18 H 3.321801 2.785563 3.866930 3.689403 3.906267 19 C 3.889795 2.600554 3.866583 4.281187 4.703125 20 O 4.701306 3.285083 4.991016 5.307111 5.363385 21 C 4.271922 3.581482 2.883960 3.885668 5.316277 22 O 5.294922 4.722500 3.500654 4.692622 6.361675 23 O 4.608107 3.518128 3.798700 4.608187 5.569420 6 7 8 9 10 6 H 0.000000 7 C 3.847806 0.000000 8 H 4.896345 1.120653 0.000000 9 H 4.112991 1.119171 1.807511 0.000000 10 C 3.284987 1.525413 2.185286 2.183049 0.000000 11 H 4.230957 2.185250 2.307243 2.929505 1.120685 12 H 3.295358 2.183113 2.929203 2.303195 1.119151 13 H 2.407496 3.543478 4.280219 4.147675 2.207545 14 H 4.336922 2.197912 2.532993 2.510949 3.489226 15 C 3.544248 3.115227 3.433722 4.158189 2.771307 16 H 3.598950 4.129620 4.528991 5.112037 3.713172 17 C 4.186417 3.059107 3.188669 4.081100 3.322973 18 H 4.506227 3.964392 4.154848 4.886062 4.317531 19 C 5.327526 2.961889 2.543334 3.979708 3.521583 20 O 6.374969 3.620026 2.953166 4.470174 4.470438 21 C 4.700185 3.524870 3.462612 4.621761 2.974538 22 O 5.356271 4.466936 4.371005 5.509749 3.622896 23 O 5.569539 3.503617 3.066183 4.597070 3.503588 11 12 13 14 15 11 H 0.000000 12 H 1.807507 0.000000 13 H 2.588125 2.367368 0.000000 14 H 4.185990 4.170713 4.935463 0.000000 15 C 2.953802 3.772941 2.793075 3.546892 0.000000 16 H 3.945533 4.604756 3.127213 4.269235 1.120958 17 C 3.565252 4.381700 3.897786 2.793058 1.255202 18 H 4.656358 5.319001 4.638816 3.127264 2.040280 19 C 3.457450 4.616998 4.705467 2.894214 2.338203 20 O 4.373153 5.510874 5.875422 3.171687 3.543161 21 C 2.564438 3.994958 3.198099 4.440680 1.500000 22 O 2.962181 4.477343 3.438008 5.622598 2.541835 23 O 3.065578 4.596909 4.359653 4.085822 2.224094 16 17 18 19 20 16 H 0.000000 17 C 1.865301 0.000000 18 H 2.053157 1.120968 0.000000 19 C 3.183046 1.500000 2.287136 0.000000 20 O 4.317429 2.559207 3.036172 1.219895 0.000000 21 C 2.221896 2.182869 3.100247 2.362000 3.480396 22 O 2.972709 3.372125 4.200215 3.477013 4.493404 23 O 3.035635 2.087318 2.979605 1.389560 2.259209 21 22 23 21 C 0.000000 22 O 1.219887 0.000000 23 O 1.379317 2.242168 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 2.341874 -0.813313 -0.718662 2 6 0 1.111750 -1.362198 -0.048831 3 6 0 1.515003 1.312403 0.087498 4 6 0 2.410193 0.528945 -0.732165 5 1 0 3.086319 -1.500328 -1.129451 6 1 0 3.220089 1.128438 -1.155981 7 6 0 1.087689 -0.819082 1.386784 8 1 0 0.148412 -1.157746 1.895635 9 1 0 1.952802 -1.246680 1.953600 10 6 0 1.165052 0.704291 1.371481 11 1 0 0.265084 1.146424 1.871993 12 1 0 2.069235 1.053458 1.930976 13 1 0 1.598892 2.427070 0.061110 14 1 0 1.081965 -2.479927 -0.052793 15 6 0 -0.288379 0.655154 -0.987602 16 1 0 -0.268729 1.051147 -2.036101 17 6 0 -0.616448 -0.546910 -1.139078 18 1 0 -0.637660 -0.963491 -2.179548 19 6 0 -1.478450 -1.130589 -0.059137 20 8 0 -2.062527 -2.165347 0.217040 21 6 0 -1.360994 1.227956 -0.109311 22 8 0 -1.836438 2.321815 0.146717 23 8 0 -2.081054 0.093743 0.203081 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2362364 0.8432773 0.6477341 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 468.1293123716 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) = 0.113620786873 A.U. after 18 cycles NFock= 17 Conv=0.32D-08 -V/T= 1.0024 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=1.31D-02 Max=1.20D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=3.00D-03 Max=3.67D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.66D-04 Max=9.82D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.58D-04 Max=2.08D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.27D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.11D-05 Max=1.40D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.97D-06 Max=3.29D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.58D-07 Max=6.25D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 58 RMS=1.01D-07 Max=1.69D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 15 RMS=1.62D-08 Max=1.57D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.77D-09 Max=2.56D-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 -- -1.58580 -1.45024 -1.44353 -1.38648 -1.26574 Alpha occ. eigenvalues -- -1.18211 -1.15451 -0.98370 -0.86742 -0.86526 Alpha occ. eigenvalues -- -0.82271 -0.81129 -0.68362 -0.66920 -0.65542 Alpha occ. eigenvalues -- -0.64749 -0.63523 -0.59718 -0.56616 -0.55932 Alpha occ. eigenvalues -- -0.55067 -0.54298 -0.53330 -0.52130 -0.51240 Alpha occ. eigenvalues -- -0.47592 -0.47072 -0.45315 -0.44715 -0.44092 Alpha occ. eigenvalues -- -0.42545 -0.41426 -0.37875 -0.32398 Alpha virt. eigenvalues -- -0.03577 -0.02183 0.01777 0.04374 0.05503 Alpha virt. eigenvalues -- 0.07143 0.09335 0.11162 0.11408 0.11840 Alpha virt. eigenvalues -- 0.11944 0.12765 0.13344 0.13653 0.14714 Alpha virt. eigenvalues -- 0.14821 0.15009 0.15236 0.15787 0.15925 Alpha virt. eigenvalues -- 0.16004 0.17036 0.17156 0.18113 0.19447 Alpha virt. eigenvalues -- 0.21213 0.22753 0.23311 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.131220 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146296 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.024186 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166639 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.854138 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867147 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.141105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.902787 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.900171 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.160752 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.887651 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908491 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.856176 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.880164 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.227519 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853020 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.155463 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836397 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 3.629244 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.241455 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.646724 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.258251 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.325005 Mulliken charges: 1 1 C -0.131220 2 C -0.146296 3 C -0.024186 4 C -0.166639 5 H 0.145862 6 H 0.132853 7 C -0.141105 8 H 0.097213 9 H 0.099829 10 C -0.160752 11 H 0.112349 12 H 0.091509 13 H 0.143824 14 H 0.119836 15 C -0.227519 16 H 0.146980 17 C -0.155463 18 H 0.163603 19 C 0.370756 20 O -0.241455 21 C 0.353276 22 O -0.258251 23 O -0.325005 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014642 2 C -0.026460 3 C 0.119638 4 C -0.033786 7 C 0.055936 10 C 0.043106 15 C -0.080539 17 C 0.008141 19 C 0.370756 20 O -0.241455 21 C 0.353276 22 O -0.258251 23 O -0.325005 APT charges: 1 1 C -0.131220 2 C -0.146296 3 C -0.024186 4 C -0.166639 5 H 0.145862 6 H 0.132853 7 C -0.141105 8 H 0.097213 9 H 0.099829 10 C -0.160752 11 H 0.112349 12 H 0.091509 13 H 0.143824 14 H 0.119836 15 C -0.227519 16 H 0.146980 17 C -0.155463 18 H 0.163603 19 C 0.370756 20 O -0.241455 21 C 0.353276 22 O -0.258251 23 O -0.325005 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014642 2 C -0.026460 3 C 0.119638 4 C -0.033786 7 C 0.055936 10 C 0.043106 15 C -0.080539 17 C 0.008141 19 C 0.370756 20 O -0.241455 21 C 0.353276 22 O -0.258251 23 O -0.325005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5654 Y= -0.1117 Z= -1.2304 Tot= 5.7009 N-N= 4.681293123716D+02 E-N=-8.382987079380D+02 KE=-4.708597517199D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.259 5.116 121.367 -0.538 1.498 51.332 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 0.063089102 0.046972167 0.016904772 2 6 -0.072921535 -0.004351255 0.005380543 3 6 0.004636178 0.020380114 -0.048875408 4 6 0.001490874 -0.052371932 0.026663064 5 1 0.003939194 -0.000317921 -0.009072362 6 1 -0.004320887 0.002675550 -0.014087458 7 6 0.021343542 -0.005476843 -0.031072305 8 1 0.000053945 -0.000598157 0.000578970 9 1 -0.000689782 0.000951247 -0.001711533 10 6 0.000106930 0.004196251 0.020273135 11 1 0.001258376 -0.000846495 -0.004076690 12 1 -0.003411523 0.003155331 0.020051047 13 1 0.009060818 0.012077904 -0.006200404 14 1 0.013675713 -0.010145595 -0.008667800 15 6 -0.034303911 -0.260273412 -0.001844257 16 1 -0.019669317 -0.033327643 0.009942338 17 6 -0.064930064 0.302655933 -0.032320781 18 1 -0.005576882 0.016532402 0.015100475 19 6 0.020051329 -0.015785252 -0.061878303 20 8 -0.014442543 -0.012256916 0.011542232 21 6 -0.011128599 -0.019274839 -0.011220698 22 8 -0.004795868 0.007984839 0.005973586 23 8 0.097484912 -0.002555478 0.098617838 ------------------------------------------------------------------- Cartesian Forces: Max 0.302655933 RMS 0.055725007 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.216034297 RMS 0.024423996 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 --- -0.08286 0.00125 0.00199 0.00563 0.01161 Eigenvalues --- 0.01199 0.01236 0.01416 0.01635 0.01870 Eigenvalues --- 0.02077 0.02212 0.02753 0.02863 0.03123 Eigenvalues --- 0.03300 0.03370 0.03532 0.03848 0.03939 Eigenvalues --- 0.04170 0.04303 0.04471 0.05233 0.05385 Eigenvalues --- 0.06595 0.06879 0.07020 0.07500 0.08283 Eigenvalues --- 0.08472 0.09683 0.10091 0.10250 0.11051 Eigenvalues --- 0.11948 0.13157 0.14165 0.17084 0.27608 Eigenvalues --- 0.29796 0.29866 0.31236 0.32003 0.32166 Eigenvalues --- 0.32294 0.32709 0.32782 0.34000 0.35267 Eigenvalues --- 0.36144 0.36534 0.36926 0.37912 0.39664 Eigenvalues --- 0.41208 0.42639 0.50063 0.57885 0.67567 Eigenvalues --- 0.94604 1.14547 1.16879 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R7 D64 1 -0.59582 -0.57498 0.14700 0.13296 0.12447 D67 D29 D69 D35 D68 1 0.12194 0.10728 -0.10611 -0.10364 -0.10076 RFO step: Lambda0=1.432232144D-02 Lambda=-1.46769609D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.03239286 RMS(Int)= 0.00134685 Iteration 2 RMS(Cart)= 0.00120055 RMS(Int)= 0.00050898 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00050898 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84286 -0.04753 0.00000 -0.10910 -0.10919 2.73367 R2 2.53991 0.05428 0.00000 0.05350 0.05371 2.59362 R3 2.06572 0.00023 0.00000 0.00353 0.00353 2.06925 R4 2.90093 -0.01669 0.00000 -0.02924 -0.02938 2.87155 R5 2.11296 -0.01037 0.00000 -0.01009 -0.01009 2.10287 R6 4.15740 -0.02191 0.00000 0.09275 0.09205 4.24945 R7 2.73000 -0.00667 0.00000 -0.05024 -0.05012 2.67987 R8 2.76500 0.02449 0.00000 0.02024 0.02024 2.78524 R9 2.11296 -0.01222 0.00000 -0.01392 -0.01392 2.09904 R10 4.15740 -0.04841 0.00000 0.08433 0.08502 4.24242 R11 2.06572 0.00663 0.00000 0.00598 0.00598 2.07171 R12 2.11773 0.00008 0.00000 0.00145 0.00145 2.11918 R13 2.11493 -0.00004 0.00000 0.00309 0.00309 2.11802 R14 2.88261 -0.00047 0.00000 -0.00748 -0.00768 2.87493 R15 2.11779 -0.00039 0.00000 -0.00098 -0.00098 2.11681 R16 2.11489 0.01211 0.00000 0.01207 0.01207 2.12696 R17 2.11830 0.00337 0.00000 -0.01298 -0.01298 2.10532 R18 2.37199 0.21603 0.00000 0.10019 0.10046 2.47245 R19 2.83459 0.03639 0.00000 0.00395 0.00375 2.83834 R20 2.11832 -0.00790 0.00000 -0.02125 -0.02125 2.09707 R21 2.83459 0.00574 0.00000 -0.00729 -0.00697 2.82762 R22 2.30527 -0.01472 0.00000 -0.00434 -0.00434 2.30093 R23 2.62589 0.06946 0.00000 0.03140 0.03139 2.65728 R24 2.30525 -0.00787 0.00000 -0.00243 -0.00243 2.30282 R25 2.60653 0.06664 0.00000 0.02771 0.02748 2.63401 A1 1.99370 0.01668 0.00000 0.02216 0.02139 2.01509 A2 2.08850 -0.00759 0.00000 0.00784 0.00822 2.09671 A3 2.20092 -0.00918 0.00000 -0.02997 -0.02958 2.17134 A4 1.87562 -0.00044 0.00000 0.04684 0.04602 1.92164 A5 1.96593 0.01190 0.00000 0.02981 0.02832 1.99425 A6 1.86134 -0.00434 0.00000 -0.03437 -0.03444 1.82690 A7 1.93539 0.00232 0.00000 0.01093 0.00910 1.94449 A8 1.89655 0.00792 0.00000 -0.01668 -0.01607 1.88048 A9 1.92599 -0.01713 0.00000 -0.03767 -0.03723 1.88876 A10 2.00502 -0.00614 0.00000 0.02409 0.02343 2.02845 A11 2.07231 0.00854 0.00000 0.01386 0.01345 2.08577 A12 1.63951 -0.00214 0.00000 -0.01962 -0.01924 1.62028 A13 2.04090 0.00015 0.00000 -0.00816 -0.00863 2.03227 A14 1.67963 0.01100 0.00000 -0.00079 -0.00043 1.67920 A15 1.92601 -0.01334 0.00000 -0.02604 -0.02640 1.89961 A16 2.09947 -0.00759 0.00000 -0.00750 -0.00808 2.09139 A17 2.20091 -0.00705 0.00000 -0.02897 -0.02890 2.17200 A18 1.96239 0.01421 0.00000 0.04020 0.04056 2.00295 A19 1.90801 -0.00755 0.00000 0.00096 0.00099 1.90899 A20 1.90323 -0.00800 0.00000 -0.01437 -0.01403 1.88920 A21 1.92106 0.02448 0.00000 0.02142 0.02070 1.94176 A22 1.87807 0.00413 0.00000 0.00155 0.00143 1.87949 A23 1.92715 -0.00279 0.00000 0.00102 0.00127 1.92842 A24 1.92563 -0.01095 0.00000 -0.01124 -0.01113 1.91450 A25 2.02193 -0.00576 0.00000 -0.01095 -0.01161 2.01033 A26 2.00426 -0.00334 0.00000 -0.00916 -0.00885 1.99541 A27 1.68686 0.01437 0.00000 0.02962 0.02976 1.71662 A28 1.92707 0.00665 0.00000 0.01368 0.01392 1.94099 A29 1.92574 -0.00938 0.00000 -0.01687 -0.01672 1.90902 A30 1.87805 -0.00264 0.00000 -0.00634 -0.00636 1.87169 A31 1.91472 -0.01561 0.00000 -0.04197 -0.04081 1.87391 A32 2.16437 -0.03146 0.00000 -0.04442 -0.04418 2.12018 A33 1.75783 0.02117 0.00000 -0.02051 -0.02074 1.73709 A34 1.80289 0.03309 0.00000 0.06506 0.06354 1.86643 A35 2.01010 0.00604 0.00000 0.03476 0.03280 2.04291 A36 1.82292 -0.01394 0.00000 0.01180 0.01036 1.83328 A37 1.66069 -0.00461 0.00000 0.00531 0.00498 1.66567 A38 1.91466 -0.00940 0.00000 -0.02574 -0.02584 1.88882 A39 1.52121 0.02384 0.00000 0.00383 0.00416 1.52537 A40 2.06332 0.02169 0.00000 0.03254 0.03268 2.09600 A41 2.02190 -0.03932 0.00000 -0.04885 -0.04863 1.97328 A42 2.10921 0.01028 0.00000 0.01988 0.01987 2.12908 A43 2.44683 -0.01250 0.00000 -0.01188 -0.01278 2.43406 A44 1.61303 0.05629 0.00000 0.07783 0.07822 1.69125 A45 2.09095 -0.03085 0.00000 -0.03338 -0.03475 2.05620 A46 2.40984 -0.01150 0.00000 -0.01630 -0.01657 2.39326 A47 1.76390 0.03927 0.00000 0.04339 0.04318 1.80707 A48 2.07870 -0.02372 0.00000 -0.01875 -0.01893 2.05977 A49 2.04361 -0.03100 0.00000 -0.05834 -0.05775 1.98586 D1 -1.00502 0.01812 0.00000 0.05995 0.06042 -0.94460 D2 3.14140 0.00792 0.00000 -0.00531 -0.00635 3.13505 D3 1.02610 0.02490 0.00000 0.04642 0.04603 1.07213 D4 2.12460 0.01036 0.00000 0.06201 0.06251 2.18711 D5 -0.01216 0.00016 0.00000 -0.00325 -0.00426 -0.01642 D6 -2.12746 0.01714 0.00000 0.04848 0.04812 -2.07935 D7 0.21984 -0.00346 0.00000 -0.01472 -0.01499 0.20485 D8 3.12882 -0.00403 0.00000 0.01156 0.01092 3.13974 D9 -2.90888 0.00486 0.00000 -0.01728 -0.01751 -2.92638 D10 0.00010 0.00429 0.00000 0.00900 0.00840 0.00851 D11 3.08037 -0.00592 0.00000 -0.03954 -0.04016 3.04021 D12 -1.15389 -0.00983 0.00000 -0.04537 -0.04587 -1.19977 D13 0.96077 -0.01315 0.00000 -0.05501 -0.05581 0.90496 D14 -1.04725 0.01003 0.00000 0.03556 0.03557 -1.01168 D15 1.00167 0.00611 0.00000 0.02973 0.02986 1.03153 D16 3.11633 0.00280 0.00000 0.02010 0.01992 3.13625 D17 1.07252 -0.00461 0.00000 -0.01525 -0.01498 1.05755 D18 3.12145 -0.00853 0.00000 -0.02108 -0.02069 3.10076 D19 -1.04707 -0.01184 0.00000 -0.03071 -0.03063 -1.07771 D20 -0.97546 -0.01011 0.00000 -0.02480 -0.02435 -0.99981 D21 1.16171 0.00868 0.00000 0.00539 0.00556 1.16727 D22 -2.99495 0.02751 0.00000 0.02403 0.02420 -2.97075 D23 1.04166 -0.00896 0.00000 0.00376 0.00374 1.04539 D24 -3.10437 0.00983 0.00000 0.03395 0.03365 -3.07072 D25 -0.97784 0.02865 0.00000 0.05259 0.05229 -0.92555 D26 -3.11601 -0.01173 0.00000 -0.01711 -0.01717 -3.13317 D27 -0.97884 0.00706 0.00000 0.01307 0.01275 -0.96610 D28 1.14768 0.02589 0.00000 0.03171 0.03139 1.17907 D29 0.59614 -0.00654 0.00000 -0.03576 -0.03601 0.56013 D30 -2.34256 -0.00379 0.00000 -0.05082 -0.05142 -2.39399 D31 3.13483 -0.00254 0.00000 0.01000 0.01025 -3.13810 D32 0.19613 0.00022 0.00000 -0.00506 -0.00516 0.19097 D33 -1.12718 -0.01687 0.00000 -0.02887 -0.02914 -1.15632 D34 2.21731 -0.01412 0.00000 -0.04393 -0.04456 2.17275 D35 -0.56878 0.00574 0.00000 0.03631 0.03627 -0.53250 D36 -2.84883 0.00505 0.00000 0.03634 0.03618 -2.81266 D37 1.46349 0.00123 0.00000 0.03023 0.03001 1.49350 D38 -3.11875 -0.00126 0.00000 -0.01624 -0.01605 -3.13480 D39 0.88437 -0.00195 0.00000 -0.01621 -0.01615 0.86823 D40 -1.08649 -0.00578 0.00000 -0.02233 -0.02231 -1.10879 D41 1.12917 0.00762 0.00000 0.01813 0.01840 1.14757 D42 -1.15089 0.00692 0.00000 0.01816 0.01830 -1.13259 D43 -3.12175 0.00310 0.00000 0.01205 0.01214 -3.10961 D44 -1.16224 -0.00645 0.00000 -0.00901 -0.00987 -1.17211 D45 0.97472 -0.00043 0.00000 0.00612 0.00563 0.98035 D46 2.99441 -0.01788 0.00000 -0.01930 -0.01941 2.97500 D47 3.10374 -0.00131 0.00000 -0.03031 -0.03066 3.07307 D48 -1.04249 0.00472 0.00000 -0.01518 -0.01516 -1.05765 D49 0.97721 -0.01273 0.00000 -0.04061 -0.04021 0.93700 D50 0.97841 -0.00224 0.00000 -0.01141 -0.01176 0.96665 D51 3.11537 0.00379 0.00000 0.00372 0.00374 3.11911 D52 -1.14812 -0.01366 0.00000 -0.02171 -0.02130 -1.16942 D53 -0.20865 0.00532 0.00000 0.01926 0.01925 -0.18939 D54 2.10757 0.00161 0.00000 0.00913 0.00912 2.11669 D55 -2.10178 -0.00338 0.00000 -0.00074 -0.00065 -2.10244 D56 -2.31678 0.00060 0.00000 0.00346 0.00340 -2.31338 D57 -0.00057 -0.00311 0.00000 -0.00668 -0.00672 -0.00730 D58 2.07326 -0.00810 0.00000 -0.01654 -0.01650 2.05676 D59 1.89256 0.00411 0.00000 0.00797 0.00781 1.90037 D60 -2.07442 0.00040 0.00000 -0.00217 -0.00232 -2.07673 D61 -0.00058 -0.00458 0.00000 -0.01203 -0.01209 -0.01267 D62 0.00042 0.00360 0.00000 0.00776 0.00760 0.00802 D63 -2.01766 0.00998 0.00000 0.02337 0.02345 -1.99421 D64 1.55959 0.02461 0.00000 0.01047 0.01016 1.56975 D65 2.18681 -0.00995 0.00000 -0.02164 -0.02283 2.16399 D66 0.16873 -0.00357 0.00000 -0.00603 -0.00697 0.16176 D67 -2.53720 0.01107 0.00000 -0.01893 -0.02026 -2.55747 D68 -1.98785 0.00542 0.00000 0.05098 0.05093 -1.93692 D69 2.27725 0.01180 0.00000 0.06659 0.06678 2.34403 D70 -0.42868 0.02644 0.00000 0.05369 0.05349 -0.37519 D71 1.27829 0.00409 0.00000 -0.00297 -0.00303 1.27526 D72 -2.14927 0.02165 0.00000 0.03554 0.03491 -2.11436 D73 -0.77965 0.00661 0.00000 0.04418 0.04455 -0.73511 D74 2.07597 0.02417 0.00000 0.08268 0.08248 2.15845 D75 -2.74403 -0.02746 0.00000 -0.05780 -0.05789 -2.80192 D76 0.11159 -0.00989 0.00000 -0.01929 -0.01995 0.09164 D77 -1.55148 0.00896 0.00000 0.03037 0.03047 -1.52101 D78 2.18583 -0.01729 0.00000 -0.03830 -0.03881 2.14702 D79 3.08499 0.00208 0.00000 0.02199 0.02257 3.10756 D80 0.53912 -0.02417 0.00000 -0.04668 -0.04671 0.49241 D81 0.39136 0.01455 0.00000 0.00599 0.00603 0.39740 D82 -2.15451 -0.01170 0.00000 -0.06268 -0.06324 -2.21776 D83 -0.44659 0.00534 0.00000 0.02583 0.02655 -0.42004 D84 3.12182 -0.01349 0.00000 -0.02245 -0.02209 3.09973 D85 0.25968 -0.01582 0.00000 -0.02126 -0.02075 0.23894 D86 -3.09933 -0.00253 0.00000 0.00597 0.00632 -3.09301 Item Value Threshold Converged? Maximum Force 0.216034 0.000450 NO RMS Force 0.024424 0.000300 NO Maximum Displacement 0.148537 0.001800 NO RMS Displacement 0.032116 0.001200 NO Predicted change in Energy=-6.303815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312282 0.685138 -0.657892 2 6 0 -1.169963 1.295496 -0.013523 3 6 0 -1.403607 -1.402840 0.145643 4 6 0 -2.323513 -0.687292 -0.662347 5 1 0 -3.098348 1.311777 -1.091994 6 1 0 -3.116556 -1.299492 -1.107510 7 6 0 -1.019394 0.759014 1.400186 8 1 0 -0.073005 1.157786 1.850650 9 1 0 -1.875975 1.141317 2.013638 10 6 0 -1.016669 -0.762257 1.415396 11 1 0 -0.071159 -1.161364 1.864281 12 1 0 -1.869249 -1.130914 2.051033 13 1 0 -1.415173 -2.513495 0.135387 14 1 0 -1.177780 2.408179 -0.027089 15 6 0 0.364528 -0.685315 -1.037083 16 1 0 0.292316 -1.139507 -2.051817 17 6 0 0.601054 0.590305 -1.206377 18 1 0 0.537533 1.038286 -2.219670 19 6 0 1.468260 1.172830 -0.135129 20 8 0 1.986704 2.234117 0.160568 21 6 0 1.472679 -1.172529 -0.147936 22 8 0 1.983320 -2.241242 0.138573 23 8 0 2.164792 -0.007641 0.178950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446596 0.000000 3 C 2.414749 2.713105 0.000000 4 C 1.372483 2.383925 1.418127 0.000000 5 H 1.094998 2.209532 3.431186 2.186605 0.000000 6 H 2.188098 3.423448 2.124916 1.096301 2.611379 7 C 2.431605 1.519558 2.528856 2.836648 3.292197 8 H 3.395664 2.167354 3.351769 3.845030 4.223217 9 H 2.745092 2.152116 3.191437 3.271849 3.341886 10 C 2.841143 2.509912 1.473886 2.455704 3.862902 11 H 3.846239 3.281718 2.188023 3.417849 4.901006 12 H 3.291292 3.261727 1.980222 2.786681 4.166059 13 H 3.415458 3.819780 1.110763 2.190087 4.355715 14 H 2.157284 1.112793 3.821610 3.361279 2.454527 15 C 3.031045 2.706648 2.244991 2.714036 3.997862 16 H 3.472217 3.496018 2.788249 2.996279 4.292628 17 C 2.966034 2.248710 3.133569 3.237486 3.770833 18 H 3.268839 2.801568 3.914311 3.686253 3.816554 19 C 3.847547 2.643871 3.867884 4.256237 4.667848 20 O 4.642251 3.297857 4.972111 5.271602 5.317648 21 C 4.246988 3.618393 2.900388 3.861495 5.287467 22 O 5.258351 4.740764 3.489161 4.648123 6.321518 23 O 4.606999 3.585499 3.831601 4.616773 5.572863 6 7 8 9 10 6 H 0.000000 7 C 3.863169 0.000000 8 H 4.904297 1.121422 0.000000 9 H 4.151886 1.120808 1.810396 0.000000 10 C 3.326140 1.521350 2.183235 2.172532 0.000000 11 H 4.257354 2.191434 2.319191 2.929506 1.120166 12 H 3.400087 2.172024 2.916299 2.272549 1.125538 13 H 2.431728 3.530676 4.268706 4.134951 2.205462 14 H 4.321225 2.186765 2.511953 2.501395 3.486887 15 C 3.535551 3.153030 3.453615 4.202776 2.815720 16 H 3.540865 4.152263 4.543156 5.141164 3.725229 17 C 4.171539 3.073838 3.181478 4.099729 3.364543 18 H 4.478222 3.950363 4.117589 4.874067 4.344100 19 C 5.298909 2.952432 2.513770 3.975185 3.510493 20 O 6.335431 3.570603 2.873546 4.421353 4.424150 21 C 4.690200 3.512544 3.437129 4.608662 2.968027 22 O 5.333700 4.428260 4.325861 5.463673 3.580169 23 O 5.587173 3.495456 3.026638 4.584101 3.495703 11 12 13 14 15 11 H 0.000000 12 H 1.808019 0.000000 13 H 2.573656 2.405705 0.000000 14 H 4.188499 4.161959 4.930074 0.000000 15 C 2.972264 3.837288 2.807893 3.601181 0.000000 16 H 3.932991 4.637437 3.096324 4.341288 1.114088 17 C 3.598493 4.435732 3.936887 2.803504 1.308362 18 H 4.678420 5.360685 4.687697 3.102631 2.097437 19 C 3.437428 4.607115 4.687894 2.922205 2.341889 20 O 4.320501 5.455792 5.840652 3.174818 3.548085 21 C 2.536253 4.000710 3.196583 4.456569 1.501985 22 O 2.892246 4.442142 3.409382 5.624687 2.534475 23 O 3.028348 4.586930 4.370051 4.129337 2.275726 16 17 18 19 20 16 H 0.000000 17 C 1.949959 0.000000 18 H 2.197974 1.109723 0.000000 19 C 3.225436 1.496313 2.286846 0.000000 20 O 4.375722 2.547682 3.032432 1.217601 0.000000 21 C 2.240337 2.233296 3.170849 2.345398 3.458994 22 O 2.978443 3.425961 4.290328 3.463537 4.475414 23 O 3.124677 2.173004 3.081447 1.406170 2.248896 21 22 23 21 C 0.000000 22 O 1.218601 0.000000 23 O 1.393858 2.241324 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 2.318756 -0.813453 -0.699319 2 6 0 1.166208 -1.364450 -0.020589 3 6 0 1.520636 1.322952 0.094276 4 6 0 2.389572 0.556983 -0.723848 5 1 0 3.066547 -1.479713 -1.141954 6 1 0 3.197965 1.127805 -1.195589 7 6 0 1.071921 -0.802929 1.388262 8 1 0 0.119776 -1.153755 1.865679 9 1 0 1.925048 -1.214118 1.987685 10 6 0 1.135729 0.717068 1.381557 11 1 0 0.219132 1.163221 1.845852 12 1 0 2.018040 1.056523 1.992402 13 1 0 1.580263 2.431795 0.067721 14 1 0 1.125299 -2.476488 -0.018256 15 6 0 -0.303972 0.667759 -1.037763 16 1 0 -0.235607 1.104668 -2.060323 17 6 0 -0.599625 -0.598432 -1.183235 18 1 0 -0.579151 -1.062347 -2.191128 19 6 0 -1.466290 -1.127942 -0.084390 20 8 0 -2.023418 -2.161420 0.238229 21 6 0 -1.368976 1.214974 -0.130966 22 8 0 -1.825868 2.308791 0.151528 23 8 0 -2.103346 0.086033 0.228245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2262096 0.8452566 0.6515419 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 467.5402977054 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.002551 0.001869 -0.003295 Ang= 0.52 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) = 0.501247522188E-01 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0011 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 0.040179688 0.023290534 0.008066043 2 6 -0.057932972 0.004639065 0.010634012 3 6 -0.001573643 0.016219561 -0.030264154 4 6 -0.003044146 -0.032810958 0.022750294 5 1 0.003928802 -0.001250630 -0.010361079 6 1 -0.000204534 0.003252589 -0.013157222 7 6 0.022648333 -0.005193025 -0.021362616 8 1 0.000064986 -0.000672279 0.001212462 9 1 -0.000314591 0.001627369 -0.000849811 10 6 -0.002791269 -0.000624346 0.012664449 11 1 0.001368509 -0.000119048 -0.003868123 12 1 0.000301500 0.002489042 0.014049593 13 1 0.008105077 0.007176579 -0.005552199 14 1 0.013451060 -0.005653497 -0.008023859 15 6 0.003379481 -0.142986440 -0.013871307 16 1 -0.017424182 -0.025219703 0.012083399 17 6 -0.052943868 0.170636147 -0.006801227 18 1 -0.007248189 0.012869373 0.012704252 19 6 0.025455924 -0.022292355 -0.052486279 20 8 -0.011869372 -0.004551774 0.010203026 21 6 -0.008102120 -0.003368979 -0.011290130 22 8 -0.003686255 0.003593618 0.005010252 23 8 0.048251781 -0.001050839 0.068510224 ------------------------------------------------------------------- Cartesian Forces: Max 0.170636147 RMS 0.033220051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.118245267 RMS 0.014417470 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 --- -0.07979 0.00123 0.00199 0.00564 0.01161 Eigenvalues --- 0.01199 0.01238 0.01416 0.01627 0.01876 Eigenvalues --- 0.02077 0.02218 0.02757 0.02885 0.03151 Eigenvalues --- 0.03313 0.03369 0.03545 0.03866 0.03945 Eigenvalues --- 0.04189 0.04304 0.04452 0.05180 0.05368 Eigenvalues --- 0.06566 0.06881 0.07033 0.07509 0.08285 Eigenvalues --- 0.08498 0.09652 0.10127 0.10247 0.11053 Eigenvalues --- 0.11989 0.13151 0.14158 0.17066 0.27720 Eigenvalues --- 0.29528 0.29877 0.31206 0.32037 0.32169 Eigenvalues --- 0.32295 0.32708 0.32792 0.34048 0.35232 Eigenvalues --- 0.36139 0.36531 0.36913 0.37947 0.39701 Eigenvalues --- 0.41174 0.42630 0.50061 0.57865 0.67610 Eigenvalues --- 0.92607 1.14543 1.16854 Eigenvectors required to have negative eigenvalues: R10 R6 R1 R7 D64 1 -0.59539 -0.58710 0.13108 0.13074 0.12360 D67 D29 D35 D69 D30 1 0.12022 0.10975 -0.10417 -0.10375 0.09912 RFO step: Lambda0=4.767634162D-03 Lambda=-8.54018150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.04193118 RMS(Int)= 0.00207482 Iteration 2 RMS(Cart)= 0.00193837 RMS(Int)= 0.00102717 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00102716 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73367 -0.02618 0.00000 -0.08135 -0.08126 2.65241 R2 2.59362 0.03131 0.00000 0.04666 0.04695 2.64057 R3 2.06925 0.00057 0.00000 0.00335 0.00335 2.07260 R4 2.87155 -0.00992 0.00000 -0.02756 -0.02777 2.84378 R5 2.10287 -0.00565 0.00000 -0.00920 -0.00920 2.09367 R6 4.24945 -0.01585 0.00000 0.04591 0.04449 4.29394 R7 2.67987 -0.00426 0.00000 -0.04565 -0.04572 2.63415 R8 2.78524 0.01518 0.00000 0.01753 0.01778 2.80302 R9 2.09904 -0.00721 0.00000 -0.01110 -0.01110 2.08794 R10 4.24242 -0.02885 0.00000 0.05468 0.05591 4.29833 R11 2.07171 0.00367 0.00000 0.00436 0.00436 2.07607 R12 2.11918 0.00030 0.00000 0.00169 0.00169 2.12087 R13 2.11802 0.00033 0.00000 0.00382 0.00382 2.12184 R14 2.87493 -0.00022 0.00000 -0.00286 -0.00286 2.87207 R15 2.11681 -0.00035 0.00000 -0.00030 -0.00030 2.11650 R16 2.12696 0.00689 0.00000 0.00788 0.00788 2.13484 R17 2.10532 0.00041 0.00000 -0.01761 -0.01761 2.08771 R18 2.47245 0.11825 0.00000 0.08155 0.08170 2.55415 R19 2.83834 0.01711 0.00000 -0.00731 -0.00726 2.83108 R20 2.09707 -0.00599 0.00000 -0.02085 -0.02085 2.07622 R21 2.82762 0.00174 0.00000 -0.00717 -0.00677 2.82085 R22 2.30093 -0.00654 0.00000 -0.00053 -0.00053 2.30040 R23 2.65728 0.03638 0.00000 0.01467 0.01425 2.67152 R24 2.30282 -0.00352 0.00000 -0.00011 -0.00011 2.30271 R25 2.63401 0.03426 0.00000 0.01743 0.01719 2.65120 A1 2.01509 0.00852 0.00000 0.01557 0.01483 2.02992 A2 2.09671 -0.00217 0.00000 0.01463 0.01496 2.11168 A3 2.17134 -0.00638 0.00000 -0.03008 -0.02975 2.14159 A4 1.92164 0.00421 0.00000 0.06173 0.05968 1.98132 A5 1.99425 0.00866 0.00000 0.03916 0.03553 2.02977 A6 1.82690 -0.00689 0.00000 -0.05424 -0.05388 1.77301 A7 1.94449 0.00174 0.00000 0.01822 0.01470 1.95918 A8 1.88048 0.00207 0.00000 -0.02962 -0.02858 1.85189 A9 1.88876 -0.01105 0.00000 -0.04713 -0.04602 1.84274 A10 2.02845 -0.00090 0.00000 0.03174 0.03065 2.05911 A11 2.08577 0.00459 0.00000 0.01061 0.00993 2.09569 A12 1.62028 -0.00157 0.00000 -0.01913 -0.01855 1.60173 A13 2.03227 -0.00077 0.00000 -0.00852 -0.00917 2.02310 A14 1.67920 0.00641 0.00000 0.00162 0.00216 1.68135 A15 1.89961 -0.00990 0.00000 -0.03973 -0.04039 1.85922 A16 2.09139 -0.00457 0.00000 -0.00536 -0.00648 2.08491 A17 2.17200 -0.00633 0.00000 -0.03466 -0.03479 2.13722 A18 2.00295 0.01120 0.00000 0.04777 0.04812 2.05107 A19 1.90899 -0.00339 0.00000 0.00595 0.00598 1.91498 A20 1.88920 -0.00502 0.00000 -0.01574 -0.01524 1.87397 A21 1.94176 0.01337 0.00000 0.01812 0.01709 1.95885 A22 1.87949 0.00192 0.00000 -0.00132 -0.00146 1.87803 A23 1.92842 -0.00149 0.00000 0.00019 0.00056 1.92898 A24 1.91450 -0.00585 0.00000 -0.00814 -0.00804 1.90646 A25 2.01033 -0.00389 0.00000 -0.01102 -0.01166 1.99867 A26 1.99541 -0.00315 0.00000 -0.01602 -0.01566 1.97975 A27 1.71662 0.01102 0.00000 0.04180 0.04190 1.75852 A28 1.94099 0.00429 0.00000 0.01034 0.01035 1.95134 A29 1.90902 -0.00607 0.00000 -0.01529 -0.01512 1.89390 A30 1.87169 -0.00195 0.00000 -0.00727 -0.00720 1.86448 A31 1.87391 -0.01208 0.00000 -0.06207 -0.05969 1.81423 A32 2.12018 -0.02073 0.00000 -0.06421 -0.06395 2.05623 A33 1.73709 0.01014 0.00000 -0.01956 -0.01939 1.71770 A34 1.86643 0.02322 0.00000 0.09095 0.08796 1.95438 A35 2.04291 0.00478 0.00000 0.03261 0.02819 2.07109 A36 1.83328 -0.00686 0.00000 0.01732 0.01491 1.84820 A37 1.66567 0.00090 0.00000 0.03349 0.03304 1.69871 A38 1.88882 -0.00919 0.00000 -0.05653 -0.05703 1.83179 A39 1.52537 0.01498 0.00000 0.01851 0.02003 1.54540 A40 2.09600 0.01384 0.00000 0.03656 0.03733 2.13333 A41 1.97328 -0.02452 0.00000 -0.04841 -0.04874 1.92453 A42 2.12908 0.00638 0.00000 0.01208 0.01218 2.14126 A43 2.43406 -0.00819 0.00000 -0.02090 -0.02298 2.41108 A44 1.69125 0.03714 0.00000 0.08580 0.08569 1.77695 A45 2.05620 -0.01988 0.00000 -0.02290 -0.02466 2.03154 A46 2.39326 -0.00744 0.00000 -0.01759 -0.01817 2.37510 A47 1.80707 0.02383 0.00000 0.04272 0.04248 1.84955 A48 2.05977 -0.01388 0.00000 -0.01497 -0.01542 2.04435 A49 1.98586 -0.02035 0.00000 -0.05407 -0.05414 1.93172 D1 -0.94460 0.01479 0.00000 0.08369 0.08458 -0.86002 D2 3.13505 0.00217 0.00000 -0.02267 -0.02471 3.11034 D3 1.07213 0.01549 0.00000 0.04919 0.04807 1.12020 D4 2.18711 0.01111 0.00000 0.09643 0.09762 2.28473 D5 -0.01642 -0.00151 0.00000 -0.00992 -0.01167 -0.02810 D6 -2.07935 0.01182 0.00000 0.06193 0.06111 -2.01824 D7 0.20485 -0.00453 0.00000 -0.03038 -0.03056 0.17429 D8 3.13974 -0.00142 0.00000 0.02230 0.02095 -3.12250 D9 -2.92638 -0.00071 0.00000 -0.04404 -0.04414 -2.97052 D10 0.00851 0.00240 0.00000 0.00864 0.00737 0.01588 D11 3.04021 -0.00742 0.00000 -0.06164 -0.06281 2.97740 D12 -1.19977 -0.00981 0.00000 -0.06882 -0.06986 -1.26963 D13 0.90496 -0.01208 0.00000 -0.07795 -0.07935 0.82560 D14 -1.01168 0.00864 0.00000 0.05227 0.05231 -0.95937 D15 1.03153 0.00625 0.00000 0.04509 0.04525 1.07678 D16 3.13625 0.00398 0.00000 0.03595 0.03577 -3.11117 D17 1.05755 -0.00255 0.00000 -0.01307 -0.01243 1.04512 D18 3.10076 -0.00494 0.00000 -0.02025 -0.01949 3.08127 D19 -1.07771 -0.00721 0.00000 -0.02939 -0.02897 -1.10668 D20 -0.99981 -0.00682 0.00000 -0.02556 -0.02499 -1.02480 D21 1.16727 0.00579 0.00000 0.01123 0.01093 1.17819 D22 -2.97075 0.01656 0.00000 0.02182 0.02174 -2.94902 D23 1.04539 -0.00445 0.00000 0.00478 0.00495 1.05034 D24 -3.07072 0.00816 0.00000 0.04157 0.04087 -3.02985 D25 -0.92555 0.01893 0.00000 0.05217 0.05167 -0.87387 D26 -3.13317 -0.00745 0.00000 -0.01705 -0.01711 3.13291 D27 -0.96610 0.00516 0.00000 0.01973 0.01882 -0.94728 D28 1.17907 0.01593 0.00000 0.03033 0.02962 1.20869 D29 0.56013 -0.00482 0.00000 -0.03460 -0.03469 0.52544 D30 -2.39399 -0.00583 0.00000 -0.07357 -0.07456 -2.46854 D31 -3.13810 0.00028 0.00000 0.02558 0.02592 -3.11218 D32 0.19097 -0.00073 0.00000 -0.01339 -0.01395 0.17702 D33 -1.15632 -0.01110 0.00000 -0.03064 -0.03094 -1.18726 D34 2.17275 -0.01211 0.00000 -0.06961 -0.07081 2.10194 D35 -0.53250 0.00396 0.00000 0.03325 0.03307 -0.49943 D36 -2.81266 0.00463 0.00000 0.04501 0.04459 -2.76807 D37 1.49350 0.00187 0.00000 0.03586 0.03551 1.52901 D38 -3.13480 -0.00273 0.00000 -0.03075 -0.03058 3.11780 D39 0.86823 -0.00206 0.00000 -0.01899 -0.01906 0.84916 D40 -1.10879 -0.00482 0.00000 -0.02814 -0.02815 -1.13694 D41 1.14757 0.00530 0.00000 0.01771 0.01814 1.16571 D42 -1.13259 0.00597 0.00000 0.02947 0.02966 -1.10293 D43 -3.10961 0.00320 0.00000 0.02032 0.02058 -3.08903 D44 -1.17211 -0.00432 0.00000 -0.00727 -0.00919 -1.18131 D45 0.98035 0.00090 0.00000 0.01253 0.01200 0.99235 D46 2.97500 -0.00971 0.00000 -0.00984 -0.01007 2.96493 D47 3.07307 -0.00389 0.00000 -0.03676 -0.03773 3.03535 D48 -1.05765 0.00133 0.00000 -0.01696 -0.01653 -1.07418 D49 0.93700 -0.00928 0.00000 -0.03933 -0.03861 0.89840 D50 0.96665 -0.00273 0.00000 -0.01501 -0.01603 0.95062 D51 3.11911 0.00249 0.00000 0.00479 0.00517 3.12428 D52 -1.16942 -0.00812 0.00000 -0.01758 -0.01691 -1.18633 D53 -0.18939 0.00531 0.00000 0.03143 0.03122 -0.15817 D54 2.11669 0.00126 0.00000 0.00782 0.00769 2.12438 D55 -2.10244 -0.00235 0.00000 -0.00448 -0.00448 -2.10692 D56 -2.31338 0.00156 0.00000 0.01143 0.01129 -2.30209 D57 -0.00730 -0.00250 0.00000 -0.01218 -0.01224 -0.01954 D58 2.05676 -0.00611 0.00000 -0.02448 -0.02441 2.03236 D59 1.90037 0.00373 0.00000 0.01799 0.01770 1.91807 D60 -2.07673 -0.00032 0.00000 -0.00562 -0.00583 -2.08256 D61 -0.01267 -0.00394 0.00000 -0.01792 -0.01800 -0.03067 D62 0.00802 0.00240 0.00000 0.00681 0.00659 0.01461 D63 -1.99421 0.00779 0.00000 0.03903 0.03886 -1.95535 D64 1.56975 0.01688 0.00000 0.03681 0.03585 1.60561 D65 2.16399 -0.00880 0.00000 -0.04464 -0.04714 2.11685 D66 0.16176 -0.00340 0.00000 -0.01242 -0.01487 0.14689 D67 -2.55747 0.00568 0.00000 -0.01464 -0.01788 -2.57534 D68 -1.93692 0.00556 0.00000 0.05273 0.05260 -1.88433 D69 2.34403 0.01096 0.00000 0.08494 0.08486 2.42889 D70 -0.37519 0.02005 0.00000 0.08273 0.08186 -0.29333 D71 1.27526 0.00097 0.00000 -0.01155 -0.01121 1.26405 D72 -2.11436 0.01379 0.00000 0.04305 0.04229 -2.07208 D73 -0.73511 0.00693 0.00000 0.06167 0.06161 -0.67350 D74 2.15845 0.01975 0.00000 0.11628 0.11511 2.27356 D75 -2.80192 -0.02024 0.00000 -0.08489 -0.08480 -2.88672 D76 0.09164 -0.00742 0.00000 -0.03029 -0.03130 0.06034 D77 -1.52101 0.01043 0.00000 0.07146 0.07080 -1.45021 D78 2.14702 -0.01104 0.00000 -0.03652 -0.03834 2.10868 D79 3.10756 0.00286 0.00000 0.02675 0.02763 3.13519 D80 0.49241 -0.01861 0.00000 -0.08123 -0.08151 0.41089 D81 0.39740 0.01031 0.00000 0.01820 0.01782 0.41522 D82 -2.21776 -0.01116 0.00000 -0.08978 -0.09132 -2.30907 D83 -0.42004 0.00779 0.00000 0.05303 0.05458 -0.36546 D84 3.09973 -0.00724 0.00000 -0.01589 -0.01690 3.08283 D85 0.23894 -0.01062 0.00000 -0.03143 -0.03054 0.20840 D86 -3.09301 -0.00099 0.00000 0.00800 0.00858 -3.08444 Item Value Threshold Converged? Maximum Force 0.118245 0.000450 NO RMS Force 0.014417 0.000300 NO Maximum Displacement 0.172918 0.001800 NO RMS Displacement 0.041463 0.001200 NO Predicted change in Energy=-4.646932D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.284077 0.695716 -0.669219 2 6 0 -1.219330 1.305987 0.011929 3 6 0 -1.413971 -1.397144 0.151839 4 6 0 -2.298503 -0.701539 -0.670831 5 1 0 -3.052617 1.296844 -1.170115 6 1 0 -3.074617 -1.282494 -1.187627 7 6 0 -1.001987 0.761266 1.397803 8 1 0 -0.042004 1.164274 1.816868 9 1 0 -1.839556 1.140613 2.042258 10 6 0 -0.998604 -0.758331 1.424455 11 1 0 -0.039009 -1.165066 1.834523 12 1 0 -1.822726 -1.106818 2.114104 13 1 0 -1.397396 -2.501824 0.138126 14 1 0 -1.191065 2.413272 -0.012871 15 6 0 0.375976 -0.708002 -1.070816 16 1 0 0.248222 -1.219621 -2.041607 17 6 0 0.562793 0.622193 -1.220791 18 1 0 0.446029 1.124606 -2.190876 19 6 0 1.457920 1.143093 -0.145780 20 8 0 1.945589 2.206052 0.192108 21 6 0 1.462551 -1.173722 -0.150551 22 8 0 1.939032 -2.247777 0.172271 23 8 0 2.165862 -0.021222 0.230735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403595 0.000000 3 C 2.410660 2.713738 0.000000 4 C 1.397330 2.379272 1.393932 0.000000 5 H 1.096771 2.181342 3.419107 2.193515 0.000000 6 H 2.192490 3.403124 2.136599 1.098609 2.579491 7 C 2.433235 1.504862 2.526043 2.846049 3.329585 8 H 3.380394 2.159626 3.348951 3.842094 4.243045 9 H 2.783458 2.129382 3.192964 3.311345 3.437334 10 C 2.854849 2.511048 1.483295 2.466411 3.895447 11 H 3.843379 3.289546 2.185362 3.405432 4.916369 12 H 3.347963 3.256510 2.025304 2.854203 4.251626 13 H 3.415006 3.814061 1.104890 2.169662 4.345242 14 H 2.139034 1.107923 3.820482 3.370663 2.459878 15 C 3.034401 2.788098 2.274580 2.704231 3.972974 16 H 3.458975 3.570633 2.757826 2.938239 4.241183 17 C 2.900742 2.272253 3.141564 3.200271 3.678166 18 H 3.154816 2.767430 3.912433 3.630123 3.648581 19 C 3.804822 2.686833 3.845665 4.217707 4.627941 20 O 4.573081 3.295344 4.926589 5.216422 5.259693 21 C 4.219127 3.656206 2.900989 3.826117 5.246899 22 O 5.216024 4.757121 3.459281 4.588940 6.267607 23 O 4.596289 3.642648 3.835960 4.605019 5.561672 6 7 8 9 10 6 H 0.000000 7 C 3.893225 0.000000 8 H 4.920407 1.122318 0.000000 9 H 4.222437 1.122830 1.811782 0.000000 10 C 3.377506 1.519834 2.182998 2.166765 0.000000 11 H 4.285102 2.197455 2.329409 2.932794 1.120005 12 H 3.535466 2.162507 2.901237 2.248642 1.129706 13 H 2.461190 3.520070 4.253885 4.133833 2.203054 14 H 4.311206 2.180567 2.495652 2.502749 3.487407 15 C 3.500040 3.186159 3.466820 4.244666 2.849277 16 H 3.431399 4.161308 4.544779 5.158244 3.712270 17 C 4.106054 3.053672 3.144360 4.085037 3.367659 18 H 4.381277 3.886822 4.037544 4.810777 4.324700 19 C 5.245265 2.929092 2.470264 3.957381 3.480741 20 O 6.267064 3.497043 2.770499 4.345749 4.355974 21 C 4.655454 3.495071 3.405972 4.590040 2.951351 22 O 5.283727 4.382449 4.274493 5.408860 3.523651 23 O 5.573614 3.465487 2.965786 4.546960 3.461523 11 12 13 14 15 11 H 0.000000 12 H 1.806434 0.000000 13 H 2.551451 2.455899 0.000000 14 H 4.188627 4.161015 4.921741 0.000000 15 C 2.970204 3.890637 2.797174 3.649276 0.000000 16 H 3.887141 4.644511 3.017174 4.402866 1.104768 17 C 3.590460 4.449910 3.930455 2.782634 1.351596 18 H 4.656361 5.353443 4.687586 3.014041 2.148929 19 C 3.389690 4.575129 4.638841 2.940772 2.335133 20 O 4.242710 5.373022 5.774301 3.150167 3.542650 21 C 2.489031 3.990762 3.166462 4.463984 1.498141 22 O 2.801427 4.384441 3.346260 5.617576 2.521768 23 O 2.956683 4.542513 4.342668 4.153921 2.317194 16 17 18 19 20 16 H 0.000000 17 C 2.040827 0.000000 18 H 2.357289 1.098689 0.000000 19 C 3.261893 1.492728 2.281816 0.000000 20 O 4.427841 2.533183 3.016093 1.217321 0.000000 21 C 2.247842 2.276025 3.237060 2.316824 3.431270 22 O 2.969376 3.474390 4.380239 3.439568 4.453878 23 O 3.205782 2.256267 3.183543 1.413709 2.238473 21 22 23 21 C 0.000000 22 O 1.218541 0.000000 23 O 1.402954 2.238843 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 2.305129 -0.789932 -0.683424 2 6 0 1.230279 -1.360432 0.016081 3 6 0 1.500330 1.338077 0.113540 4 6 0 2.357896 0.606215 -0.706217 5 1 0 3.052279 -1.419395 -1.181872 6 1 0 3.144928 1.157811 -1.238443 7 6 0 1.040611 -0.789436 1.395428 8 1 0 0.073783 -1.159549 1.828855 9 1 0 1.873286 -1.182151 2.038215 10 6 0 1.079193 0.729904 1.399205 11 1 0 0.134904 1.168993 1.811430 12 1 0 1.918822 1.065707 2.076327 13 1 0 1.513966 2.442470 0.083326 14 1 0 1.171399 -2.466761 0.008219 15 6 0 -0.318930 0.680530 -1.082970 16 1 0 -0.186029 1.173983 -2.062436 17 6 0 -0.543556 -0.646081 -1.211251 18 1 0 -0.449475 -1.165851 -2.174634 19 6 0 -1.442815 -1.126093 -0.120765 20 8 0 -1.956385 -2.170068 0.237334 21 6 0 -1.383878 1.189642 -0.160409 22 8 0 -1.827730 2.281102 0.150323 23 8 0 -2.115063 0.062763 0.244306 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2189464 0.8544089 0.6600028 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 467.8700093641 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000729 0.004947 -0.007409 Ang= 1.02 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) = 0.298122880281E-02 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017944528 0.003999024 -0.000121880 2 6 -0.040045695 0.013704976 0.014706655 3 6 -0.003372719 0.009350231 -0.012845551 4 6 -0.008453604 -0.014900319 0.015940351 5 1 0.004545894 -0.001585287 -0.009783487 6 1 0.003165283 0.002611348 -0.010711906 7 6 0.020578498 -0.005569974 -0.012846084 8 1 -0.000054258 -0.000728892 0.001404492 9 1 0.000150875 0.001736841 -0.000115935 10 6 -0.005267273 -0.002718950 0.006455393 11 1 0.001391591 0.000638874 -0.003218849 12 1 0.002465524 0.001276325 0.008036467 13 1 0.006632765 0.002966525 -0.004343816 14 1 0.011586310 -0.002239448 -0.006783882 15 6 0.020905742 -0.061133826 -0.020215499 16 1 -0.014741610 -0.017670890 0.011080669 17 6 -0.034718529 0.074658808 0.009700054 18 1 -0.007862866 0.009888826 0.009138228 19 6 0.026129808 -0.015815622 -0.039590257 20 8 -0.008986472 0.000137714 0.008143839 21 6 -0.003586424 0.000900309 -0.008551962 22 8 -0.002505085 0.000790561 0.003819634 23 8 0.014097719 -0.000297154 0.040703326 ------------------------------------------------------------------- Cartesian Forces: Max 0.074658808 RMS 0.017616981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052995930 RMS 0.007470154 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 --- -0.07677 0.00129 0.00199 0.00586 0.01161 Eigenvalues --- 0.01198 0.01233 0.01413 0.01612 0.01881 Eigenvalues --- 0.02074 0.02217 0.02752 0.02913 0.03150 Eigenvalues --- 0.03321 0.03355 0.03552 0.03858 0.03889 Eigenvalues --- 0.04216 0.04276 0.04405 0.04909 0.05341 Eigenvalues --- 0.06498 0.06878 0.07023 0.07502 0.08283 Eigenvalues --- 0.08504 0.09526 0.10149 0.10246 0.11045 Eigenvalues --- 0.11867 0.13125 0.14111 0.17016 0.27763 Eigenvalues --- 0.29140 0.29923 0.31142 0.32039 0.32170 Eigenvalues --- 0.32294 0.32706 0.32795 0.34092 0.35141 Eigenvalues --- 0.36130 0.36523 0.36878 0.37971 0.39719 Eigenvalues --- 0.41121 0.42607 0.50035 0.57778 0.67562 Eigenvalues --- 0.91167 1.14536 1.16831 Eigenvectors required to have negative eigenvalues: R6 R10 D64 R7 R1 1 -0.59977 -0.59142 0.12582 0.12506 0.12021 D67 D29 D35 D69 R2 1 0.11931 0.11109 -0.10429 -0.10154 -0.09761 RFO step: Lambda0=1.217264467D-03 Lambda=-4.90003310D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.04987448 RMS(Int)= 0.00292447 Iteration 2 RMS(Cart)= 0.00268409 RMS(Int)= 0.00159209 Iteration 3 RMS(Cart)= 0.00000618 RMS(Int)= 0.00159208 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65241 -0.00576 0.00000 -0.02021 -0.01957 2.63284 R2 2.64057 0.01391 0.00000 0.03028 0.03070 2.67127 R3 2.07260 0.00041 0.00000 0.00127 0.00127 2.07386 R4 2.84378 -0.00323 0.00000 -0.01930 -0.01984 2.82394 R5 2.09367 -0.00179 0.00000 -0.00749 -0.00749 2.08618 R6 4.29394 -0.00919 0.00000 0.00843 0.00701 4.30095 R7 2.63415 0.00060 0.00000 -0.02449 -0.02492 2.60923 R8 2.80302 0.00767 0.00000 0.00957 0.01013 2.81315 R9 2.08794 -0.00281 0.00000 -0.00523 -0.00523 2.08271 R10 4.29833 -0.01322 0.00000 0.03511 0.03628 4.33461 R11 2.07607 0.00142 0.00000 0.00146 0.00146 2.07752 R12 2.12087 0.00022 0.00000 0.00107 0.00107 2.12195 R13 2.12184 0.00041 0.00000 0.00376 0.00376 2.12560 R14 2.87207 0.00096 0.00000 0.00270 0.00269 2.87476 R15 2.11650 -0.00022 0.00000 0.00119 0.00119 2.11769 R16 2.13484 0.00271 0.00000 0.00166 0.00166 2.13649 R17 2.08771 0.00015 0.00000 -0.01596 -0.01596 2.07175 R18 2.55415 0.05300 0.00000 0.05711 0.05717 2.61132 R19 2.83108 0.00652 0.00000 -0.00956 -0.00931 2.82176 R20 2.07622 -0.00271 0.00000 -0.01180 -0.01180 2.06442 R21 2.82085 0.00028 0.00000 -0.00692 -0.00650 2.81434 R22 2.30040 -0.00122 0.00000 0.00227 0.00227 2.30268 R23 2.67152 0.01497 0.00000 -0.00053 -0.00131 2.67022 R24 2.30271 -0.00066 0.00000 0.00129 0.00129 2.30400 R25 2.65120 0.01427 0.00000 0.01137 0.01117 2.66237 A1 2.02992 0.00316 0.00000 0.01115 0.01102 2.04094 A2 2.11168 0.00057 0.00000 0.01087 0.01072 2.12239 A3 2.14159 -0.00373 0.00000 -0.02212 -0.02233 2.11926 A4 1.98132 0.00460 0.00000 0.05718 0.05338 2.03471 A5 2.02977 0.00530 0.00000 0.04188 0.03597 2.06574 A6 1.77301 -0.00680 0.00000 -0.07313 -0.07233 1.70069 A7 1.95918 0.00156 0.00000 0.02850 0.02410 1.98328 A8 1.85189 -0.00121 0.00000 -0.03590 -0.03461 1.81728 A9 1.84274 -0.00628 0.00000 -0.05104 -0.04925 1.79350 A10 2.05911 0.00141 0.00000 0.03010 0.02900 2.08810 A11 2.09569 0.00176 0.00000 0.00723 0.00615 2.10185 A12 1.60173 -0.00096 0.00000 -0.02127 -0.02111 1.58061 A13 2.02310 -0.00075 0.00000 -0.00307 -0.00400 2.01910 A14 1.68135 0.00306 0.00000 0.00719 0.00789 1.68924 A15 1.85922 -0.00680 0.00000 -0.05307 -0.05349 1.80573 A16 2.08491 -0.00222 0.00000 -0.00192 -0.00370 2.08122 A17 2.13722 -0.00436 0.00000 -0.02896 -0.02943 2.10778 A18 2.05107 0.00710 0.00000 0.04076 0.04055 2.09163 A19 1.91498 -0.00072 0.00000 0.00893 0.00901 1.92399 A20 1.87397 -0.00256 0.00000 -0.01378 -0.01316 1.86081 A21 1.95885 0.00563 0.00000 0.01606 0.01484 1.97369 A22 1.87803 0.00044 0.00000 -0.00509 -0.00526 1.87277 A23 1.92898 -0.00060 0.00000 -0.00299 -0.00259 1.92639 A24 1.90646 -0.00246 0.00000 -0.00439 -0.00422 1.90223 A25 1.99867 -0.00140 0.00000 -0.00393 -0.00415 1.99452 A26 1.97975 -0.00258 0.00000 -0.02085 -0.02067 1.95908 A27 1.75852 0.00684 0.00000 0.04471 0.04459 1.80312 A28 1.95134 0.00162 0.00000 -0.00173 -0.00213 1.94921 A29 1.89390 -0.00305 0.00000 -0.00752 -0.00759 1.88631 A30 1.86448 -0.00106 0.00000 -0.00576 -0.00556 1.85893 A31 1.81423 -0.00884 0.00000 -0.08915 -0.08527 1.72896 A32 2.05623 -0.01193 0.00000 -0.07373 -0.07325 1.98299 A33 1.71770 0.00374 0.00000 -0.00855 -0.00804 1.70966 A34 1.95438 0.01488 0.00000 0.11252 0.10758 2.06196 A35 2.07109 0.00245 0.00000 0.02212 0.01526 2.08635 A36 1.84820 -0.00282 0.00000 0.01395 0.01120 1.85940 A37 1.69871 0.00347 0.00000 0.05792 0.05766 1.75637 A38 1.83179 -0.00826 0.00000 -0.09751 -0.09826 1.73353 A39 1.54540 0.00898 0.00000 0.04415 0.04579 1.59118 A40 2.13333 0.00771 0.00000 0.03897 0.04039 2.17372 A41 1.92453 -0.01209 0.00000 -0.03362 -0.03532 1.88922 A42 2.14126 0.00237 0.00000 -0.00448 -0.00367 2.13759 A43 2.41108 -0.00501 0.00000 -0.03164 -0.03506 2.37602 A44 1.77695 0.01952 0.00000 0.07572 0.07436 1.85131 A45 2.03154 -0.00924 0.00000 -0.00016 -0.00243 2.02911 A46 2.37510 -0.00370 0.00000 -0.01259 -0.01329 2.36180 A47 1.84955 0.01131 0.00000 0.03385 0.03340 1.88296 A48 2.04435 -0.00636 0.00000 -0.01150 -0.01218 2.03218 A49 1.93172 -0.00989 0.00000 -0.03788 -0.03890 1.89282 D1 -0.86002 0.01128 0.00000 0.10412 0.10506 -0.75496 D2 3.11034 -0.00155 0.00000 -0.04427 -0.04669 3.06364 D3 1.12020 0.00794 0.00000 0.04464 0.04310 1.16329 D4 2.28473 0.01073 0.00000 0.13705 0.13860 2.42333 D5 -0.02810 -0.00210 0.00000 -0.01134 -0.01315 -0.04125 D6 -2.01824 0.00738 0.00000 0.07757 0.07664 -1.94160 D7 0.17429 -0.00435 0.00000 -0.04286 -0.04267 0.13162 D8 -3.12250 0.00027 0.00000 0.03708 0.03557 -3.08693 D9 -2.97052 -0.00378 0.00000 -0.07633 -0.07608 -3.04660 D10 0.01588 0.00085 0.00000 0.00360 0.00216 0.01804 D11 2.97740 -0.00743 0.00000 -0.08420 -0.08559 2.89181 D12 -1.26963 -0.00872 0.00000 -0.09320 -0.09446 -1.36409 D13 0.82560 -0.01007 0.00000 -0.09801 -0.09954 0.72607 D14 -0.95937 0.00659 0.00000 0.06376 0.06389 -0.89548 D15 1.07678 0.00530 0.00000 0.05475 0.05502 1.13180 D16 -3.11117 0.00395 0.00000 0.04994 0.04994 -3.06122 D17 1.04512 -0.00083 0.00000 -0.00369 -0.00293 1.04219 D18 3.08127 -0.00212 0.00000 -0.01269 -0.01180 3.06947 D19 -1.10668 -0.00347 0.00000 -0.01751 -0.01688 -1.12356 D20 -1.02480 -0.00346 0.00000 -0.01671 -0.01572 -1.04052 D21 1.17819 0.00352 0.00000 0.01594 0.01511 1.19330 D22 -2.94902 0.00751 0.00000 0.01038 0.00940 -2.93962 D23 1.05034 -0.00182 0.00000 0.00039 0.00143 1.05177 D24 -3.02985 0.00515 0.00000 0.03305 0.03226 -2.99759 D25 -0.87387 0.00915 0.00000 0.02748 0.02655 -0.84732 D26 3.13291 -0.00369 0.00000 -0.00911 -0.00874 3.12416 D27 -0.94728 0.00329 0.00000 0.02354 0.02208 -0.92520 D28 1.20869 0.00728 0.00000 0.01797 0.01638 1.22507 D29 0.52544 -0.00312 0.00000 -0.03004 -0.02975 0.49570 D30 -2.46854 -0.00656 0.00000 -0.10012 -0.10112 -2.56966 D31 -3.11218 0.00197 0.00000 0.04436 0.04490 -3.06728 D32 0.17702 -0.00146 0.00000 -0.02571 -0.02648 0.15054 D33 -1.18726 -0.00623 0.00000 -0.02993 -0.02987 -1.21713 D34 2.10194 -0.00966 0.00000 -0.10001 -0.10124 2.00070 D35 -0.49943 0.00226 0.00000 0.02677 0.02650 -0.47294 D36 -2.76807 0.00372 0.00000 0.05300 0.05256 -2.71551 D37 1.52901 0.00216 0.00000 0.04308 0.04292 1.57193 D38 3.11780 -0.00330 0.00000 -0.04697 -0.04703 3.07077 D39 0.84916 -0.00184 0.00000 -0.02075 -0.02097 0.82819 D40 -1.13694 -0.00340 0.00000 -0.03067 -0.03061 -1.16754 D41 1.16571 0.00305 0.00000 0.01123 0.01132 1.17703 D42 -1.10293 0.00451 0.00000 0.03745 0.03738 -1.06555 D43 -3.08903 0.00296 0.00000 0.02753 0.02774 -3.06129 D44 -1.18131 -0.00256 0.00000 -0.00386 -0.00718 -1.18849 D45 0.99235 0.00186 0.00000 0.02236 0.02226 1.01461 D46 2.96493 -0.00372 0.00000 0.00521 0.00462 2.96954 D47 3.03535 -0.00414 0.00000 -0.03193 -0.03415 3.00120 D48 -1.07418 0.00028 0.00000 -0.00571 -0.00470 -1.07888 D49 0.89840 -0.00530 0.00000 -0.02286 -0.02235 0.87605 D50 0.95062 -0.00255 0.00000 -0.01585 -0.01781 0.93281 D51 3.12428 0.00187 0.00000 0.01038 0.01164 3.13592 D52 -1.18633 -0.00371 0.00000 -0.00678 -0.00601 -1.19234 D53 -0.15817 0.00421 0.00000 0.03768 0.03727 -0.12090 D54 2.12438 0.00075 0.00000 0.00252 0.00228 2.12666 D55 -2.10692 -0.00151 0.00000 -0.01027 -0.01043 -2.11735 D56 -2.30209 0.00158 0.00000 0.01693 0.01676 -2.28533 D57 -0.01954 -0.00188 0.00000 -0.01824 -0.01824 -0.03777 D58 2.03236 -0.00414 0.00000 -0.03103 -0.03095 2.00141 D59 1.91807 0.00291 0.00000 0.02763 0.02726 1.94532 D60 -2.08256 -0.00055 0.00000 -0.00754 -0.00774 -2.09030 D61 -0.03067 -0.00281 0.00000 -0.02033 -0.02045 -0.05112 D62 0.01461 0.00107 0.00000 0.00154 0.00107 0.01569 D63 -1.95535 0.00571 0.00000 0.06483 0.06459 -1.89076 D64 1.60561 0.01037 0.00000 0.06596 0.06470 1.67030 D65 2.11685 -0.00770 0.00000 -0.08266 -0.08719 2.02966 D66 0.14689 -0.00306 0.00000 -0.01937 -0.02366 0.12322 D67 -2.57534 0.00160 0.00000 -0.01824 -0.02356 -2.59890 D68 -1.88433 0.00405 0.00000 0.03834 0.03770 -1.84662 D69 2.42889 0.00869 0.00000 0.10163 0.10123 2.53012 D70 -0.29333 0.01335 0.00000 0.10275 0.10133 -0.19200 D71 1.26405 -0.00092 0.00000 -0.02395 -0.02308 1.24098 D72 -2.07208 0.00740 0.00000 0.04269 0.04213 -2.02994 D73 -0.67350 0.00635 0.00000 0.08018 0.07858 -0.59491 D74 2.27356 0.01467 0.00000 0.14682 0.14380 2.41736 D75 -2.88672 -0.01342 0.00000 -0.10366 -0.10280 -2.98952 D76 0.06034 -0.00510 0.00000 -0.03702 -0.03759 0.02275 D77 -1.45021 0.00968 0.00000 0.11047 0.10888 -1.34133 D78 2.10868 -0.00681 0.00000 -0.03727 -0.04014 2.06854 D79 3.13519 0.00293 0.00000 0.03314 0.03345 -3.11455 D80 0.41089 -0.01357 0.00000 -0.11460 -0.11558 0.29532 D81 0.41522 0.00611 0.00000 0.02196 0.02078 0.43600 D82 -2.30907 -0.01038 0.00000 -0.12578 -0.12825 -2.43732 D83 -0.36546 0.00811 0.00000 0.08583 0.08795 -0.27751 D84 3.08283 -0.00335 0.00000 -0.00855 -0.01248 3.07036 D85 0.20840 -0.00629 0.00000 -0.04401 -0.04310 0.16530 D86 -3.08444 0.00006 0.00000 0.00645 0.00670 -3.07773 Item Value Threshold Converged? Maximum Force 0.052996 0.000450 NO RMS Force 0.007470 0.000300 NO Maximum Displacement 0.258635 0.001800 NO RMS Displacement 0.049523 0.001200 NO Predicted change in Energy=-3.173763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263792 0.701331 -0.693172 2 6 0 -1.264691 1.328340 0.048291 3 6 0 -1.420188 -1.389167 0.161143 4 6 0 -2.275472 -0.712173 -0.685392 5 1 0 -2.987347 1.276257 -1.285039 6 1 0 -3.003923 -1.271893 -1.289302 7 6 0 -0.988753 0.768693 1.406148 8 1 0 -0.015627 1.167115 1.800051 9 1 0 -1.803758 1.148157 2.082158 10 6 0 -0.989150 -0.752274 1.435768 11 1 0 -0.012348 -1.159440 1.804412 12 1 0 -1.776549 -1.088579 2.174091 13 1 0 -1.362756 -2.489446 0.133583 14 1 0 -1.187248 2.428471 -0.001076 15 6 0 0.381993 -0.728801 -1.094829 16 1 0 0.178200 -1.304502 -2.005300 17 6 0 0.506911 0.642947 -1.205371 18 1 0 0.309165 1.211524 -2.116989 19 6 0 1.463558 1.109460 -0.163658 20 8 0 1.912208 2.182502 0.199791 21 6 0 1.458999 -1.179991 -0.164147 22 8 0 1.903477 -2.258854 0.189414 23 8 0 2.165603 -0.039319 0.265362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393238 0.000000 3 C 2.410747 2.724291 0.000000 4 C 1.413573 2.392418 1.380744 0.000000 5 H 1.097442 2.178997 3.413490 2.195494 0.000000 6 H 2.190154 3.402249 2.150758 1.099379 2.548207 7 C 2.457114 1.494363 2.528346 2.867603 3.390352 8 H 3.389301 2.157502 3.345652 3.849162 4.284952 9 H 2.848463 2.111794 3.205532 3.367889 3.571457 10 C 2.875772 2.515943 1.488655 2.481039 3.938340 11 H 3.843097 3.292624 2.176033 3.394245 4.932337 12 H 3.415023 3.259221 2.066230 2.926987 4.361658 13 H 3.417082 3.819998 1.102122 2.159276 4.339621 14 H 2.149641 1.103957 3.828176 3.393547 2.493294 15 C 3.034268 2.872302 2.293776 2.688873 3.925417 16 H 3.421749 3.637448 2.693601 2.848424 4.147262 17 C 2.818253 2.275962 3.116176 3.138213 3.552080 18 H 2.984570 2.679386 3.865765 3.525681 3.400490 19 C 3.786832 2.745209 3.829441 4.191766 4.593025 20 O 4.519981 3.293210 4.884995 5.167142 5.199196 21 C 4.204571 3.708820 2.905045 3.799583 5.201880 22 O 5.187271 4.788023 3.435681 4.541049 6.212181 23 O 4.592046 3.699260 3.832864 4.591276 5.539619 6 7 8 9 10 6 H 0.000000 7 C 3.935778 0.000000 8 H 4.941940 1.122886 0.000000 9 H 4.320159 1.124818 1.810347 0.000000 10 C 3.428603 1.521256 2.182774 2.166344 0.000000 11 H 4.305024 2.197653 2.326562 2.934502 1.120636 12 H 3.679014 2.158661 2.885984 2.238790 1.130583 13 H 2.490074 3.517779 4.238197 4.150131 2.202960 14 H 4.318856 2.185073 2.491541 2.521736 3.495841 15 C 3.434705 3.221229 3.483235 4.288791 2.878282 16 H 3.261843 4.159074 4.541713 5.162462 3.675406 17 C 3.999951 3.012118 3.095216 4.049972 3.340727 18 H 4.222437 3.780633 3.930734 4.701202 4.261949 19 C 5.186164 2.931594 2.459160 3.964914 3.469870 20 O 6.190201 3.445247 2.703403 4.292037 4.307949 21 C 4.603487 3.500669 3.397279 4.594752 2.955690 22 O 5.219509 4.360215 4.244334 5.379015 3.491486 23 O 5.537167 3.450252 2.927204 4.524012 3.439567 11 12 13 14 15 11 H 0.000000 12 H 1.803909 0.000000 13 H 2.526694 2.509448 0.000000 14 H 4.184888 4.177112 4.922890 0.000000 15 C 2.957457 3.933775 2.766409 3.691500 0.000000 16 H 3.817232 4.618980 2.890235 4.451567 1.096322 17 C 3.546410 4.430929 3.885915 2.740182 1.381852 18 H 4.593716 5.296607 4.643014 2.863093 2.194305 19 C 3.346567 4.560125 4.585688 2.965299 2.327244 20 O 4.176997 5.310815 5.705863 3.115682 3.534583 21 C 2.457745 3.993054 3.124999 4.477747 1.493213 22 O 2.736296 4.341783 3.274839 5.617818 2.511027 23 O 2.892545 4.503860 4.297651 4.171641 2.346650 16 17 18 19 20 16 H 0.000000 17 C 2.130843 0.000000 18 H 2.521906 1.092443 0.000000 19 C 3.297121 1.489287 2.271243 0.000000 20 O 4.475311 2.513876 2.979936 1.218524 0.000000 21 C 2.246285 2.305151 3.294701 2.289456 3.412361 22 O 2.950278 3.509454 4.461485 3.415220 4.441376 23 O 3.272058 2.319440 3.269031 1.413018 2.237186 21 22 23 21 C 0.000000 22 O 1.219225 0.000000 23 O 1.408864 2.236249 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 2.302640 -0.746119 -0.686720 2 6 0 1.298123 -1.359030 0.059201 3 6 0 1.468044 1.358732 0.140780 4 6 0 2.321964 0.667295 -0.695396 5 1 0 3.024688 -1.331811 -1.269806 6 1 0 3.055093 1.215989 -1.303748 7 6 0 1.021500 -0.782082 1.409657 8 1 0 0.045151 -1.170624 1.805448 9 1 0 1.832578 -1.158012 2.092332 10 6 0 1.030064 0.739103 1.421533 11 1 0 0.054477 1.155807 1.782659 12 1 0 1.817246 1.079760 2.158090 13 1 0 1.416655 2.458908 0.100226 14 1 0 1.214851 -2.459229 0.022453 15 6 0 -0.334239 0.693464 -1.112456 16 1 0 -0.124830 1.257385 -2.029005 17 6 0 -0.466290 -0.678787 -1.207338 18 1 0 -0.269130 -1.259031 -2.111704 19 6 0 -1.428307 -1.127937 -0.162943 20 8 0 -1.883764 -2.194227 0.211738 21 6 0 -1.411332 1.161294 -0.190126 22 8 0 -1.850921 2.246593 0.149576 23 8 0 -2.125286 0.029542 0.250674 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2112590 0.8616454 0.6662051 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 468.1347359880 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.001556 0.005118 -0.010055 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) = -0.290180749807E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014438538 -0.002005841 0.003738796 2 6 -0.034197732 0.008400320 0.006898245 3 6 -0.003877729 0.004877923 -0.002948532 4 6 -0.008893140 -0.000603637 0.010682704 5 1 0.004928889 -0.001244771 -0.007009660 6 1 0.004436120 0.001387246 -0.007119430 7 6 0.014287747 -0.005535795 -0.007811665 8 1 -0.000042504 -0.000539884 0.000811638 9 1 0.000500995 0.001220795 0.000454693 10 6 -0.005609685 -0.001945659 0.001954377 11 1 0.001197750 0.000896716 -0.002244231 12 1 0.002586911 0.000165921 0.003503404 13 1 0.004691461 0.000932667 -0.002790027 14 1 0.007982776 -0.000911106 -0.004981553 15 6 0.022868587 -0.011908767 -0.018763315 16 1 -0.011582711 -0.010256574 0.008233222 17 6 -0.016924959 0.015085155 0.012330248 18 1 -0.007036167 0.006121764 0.006390887 19 6 0.019450537 -0.004423293 -0.024575342 20 8 -0.004760686 0.000845470 0.005777022 21 6 -0.000124196 -0.000430782 -0.004484558 22 8 -0.001450295 -0.000139570 0.002290186 23 8 -0.002870505 0.000011701 0.019662892 ------------------------------------------------------------------- Cartesian Forces: Max 0.034197732 RMS 0.009313829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012822235 RMS 0.003455853 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 --- -0.07716 0.00139 0.00199 0.00604 0.01159 Eigenvalues --- 0.01193 0.01247 0.01406 0.01650 0.01892 Eigenvalues --- 0.02084 0.02200 0.02744 0.02864 0.03174 Eigenvalues --- 0.03300 0.03372 0.03513 0.03731 0.03883 Eigenvalues --- 0.04203 0.04233 0.04370 0.04719 0.05318 Eigenvalues --- 0.06432 0.06867 0.06942 0.07437 0.08265 Eigenvalues --- 0.08444 0.09242 0.10088 0.10222 0.10945 Eigenvalues --- 0.11513 0.13067 0.13982 0.16916 0.27630 Eigenvalues --- 0.29058 0.29877 0.31047 0.31958 0.32165 Eigenvalues --- 0.32291 0.32699 0.32787 0.34067 0.35002 Eigenvalues --- 0.36117 0.36508 0.36837 0.37948 0.39673 Eigenvalues --- 0.41054 0.42552 0.49980 0.57580 0.67387 Eigenvalues --- 0.90884 1.14526 1.16822 Eigenvectors required to have negative eigenvalues: R6 R10 R1 R7 D64 1 -0.60126 -0.58617 0.12714 0.12273 0.12154 D67 D29 D69 D35 D30 1 0.11890 0.11169 -0.10643 -0.10557 0.09808 RFO step: Lambda0=5.217083524D-08 Lambda=-2.53196130D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.05583119 RMS(Int)= 0.00327288 Iteration 2 RMS(Cart)= 0.00294592 RMS(Int)= 0.00172799 Iteration 3 RMS(Cart)= 0.00000795 RMS(Int)= 0.00172797 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00172797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63284 -0.00861 0.00000 -0.03673 -0.03578 2.59706 R2 2.67127 0.00109 0.00000 0.00744 0.00784 2.67911 R3 2.07386 -0.00012 0.00000 0.00218 0.00218 2.07604 R4 2.82394 -0.00053 0.00000 -0.00550 -0.00621 2.81773 R5 2.08618 -0.00013 0.00000 -0.00340 -0.00340 2.08277 R6 4.30095 -0.00370 0.00000 -0.05375 -0.05447 4.24648 R7 2.60923 0.00042 0.00000 -0.00282 -0.00348 2.60575 R8 2.81315 0.00101 0.00000 0.00193 0.00249 2.81564 R9 2.08271 -0.00062 0.00000 -0.00145 -0.00145 2.08126 R10 4.33461 -0.00418 0.00000 -0.03698 -0.03635 4.29825 R11 2.07752 0.00027 0.00000 -0.00089 -0.00089 2.07663 R12 2.12195 0.00006 0.00000 0.00044 0.00044 2.12238 R13 2.12560 0.00032 0.00000 0.00260 0.00260 2.12819 R14 2.87476 -0.00038 0.00000 0.00229 0.00203 2.87678 R15 2.11769 -0.00002 0.00000 0.00283 0.00283 2.12052 R16 2.13649 0.00044 0.00000 -0.00389 -0.00389 2.13260 R17 2.07175 0.00070 0.00000 -0.00769 -0.00769 2.06406 R18 2.61132 0.01282 0.00000 0.02747 0.02808 2.63940 R19 2.82176 0.00185 0.00000 -0.00543 -0.00538 2.81638 R20 2.06442 -0.00087 0.00000 -0.00304 -0.00304 2.06138 R21 2.81434 0.00110 0.00000 -0.00054 0.00006 2.81441 R22 2.30268 0.00071 0.00000 0.00218 0.00218 2.30486 R23 2.67022 0.00381 0.00000 -0.00628 -0.00701 2.66320 R24 2.30400 0.00026 0.00000 0.00101 0.00101 2.30501 R25 2.66237 0.00383 0.00000 0.00413 0.00346 2.66583 A1 2.04094 0.00263 0.00000 0.01892 0.01962 2.06056 A2 2.12239 -0.00024 0.00000 0.00050 -0.00034 2.12206 A3 2.11926 -0.00242 0.00000 -0.02100 -0.02189 2.09736 A4 2.03471 0.00317 0.00000 0.04322 0.03902 2.07372 A5 2.06574 0.00197 0.00000 0.03386 0.02812 2.09386 A6 1.70069 -0.00434 0.00000 -0.07029 -0.06943 1.63126 A7 1.98328 0.00114 0.00000 0.02635 0.02209 2.00537 A8 1.81728 -0.00210 0.00000 -0.04353 -0.04239 1.77489 A9 1.79350 -0.00317 0.00000 -0.04492 -0.04348 1.75002 A10 2.08810 0.00093 0.00000 0.01448 0.01384 2.10194 A11 2.10185 0.00113 0.00000 0.00433 0.00356 2.10541 A12 1.58061 -0.00127 0.00000 -0.01326 -0.01324 1.56737 A13 2.01910 -0.00057 0.00000 0.00495 0.00427 2.02337 A14 1.68924 0.00188 0.00000 0.01503 0.01538 1.70462 A15 1.80573 -0.00413 0.00000 -0.05888 -0.05895 1.74678 A16 2.08122 -0.00115 0.00000 -0.00413 -0.00624 2.07497 A17 2.10778 -0.00181 0.00000 -0.01075 -0.01195 2.09583 A18 2.09163 0.00325 0.00000 0.02173 0.02047 2.11209 A19 1.92399 0.00033 0.00000 0.00440 0.00424 1.92822 A20 1.86081 -0.00095 0.00000 -0.00568 -0.00498 1.85583 A21 1.97369 0.00154 0.00000 0.01183 0.01090 1.98459 A22 1.87277 -0.00019 0.00000 -0.00723 -0.00738 1.86539 A23 1.92639 -0.00011 0.00000 -0.00330 -0.00287 1.92352 A24 1.90223 -0.00075 0.00000 -0.00116 -0.00111 1.90112 A25 1.99452 -0.00119 0.00000 -0.00373 -0.00360 1.99092 A26 1.95908 -0.00149 0.00000 -0.02199 -0.02194 1.93715 A27 1.80312 0.00384 0.00000 0.04125 0.04067 1.84378 A28 1.94921 0.00073 0.00000 -0.01197 -0.01301 1.93620 A29 1.88631 -0.00103 0.00000 0.00481 0.00489 1.89120 A30 1.85893 -0.00058 0.00000 -0.00261 -0.00224 1.85668 A31 1.72896 -0.00521 0.00000 -0.10167 -0.09739 1.63157 A32 1.98299 -0.00597 0.00000 -0.07286 -0.07168 1.91130 A33 1.70966 0.00029 0.00000 0.01759 0.01754 1.72720 A34 2.06196 0.00739 0.00000 0.09969 0.09275 2.15471 A35 2.08635 0.00053 0.00000 0.00730 0.00165 2.08801 A36 1.85940 0.00012 0.00000 0.01156 0.01040 1.86979 A37 1.75637 0.00336 0.00000 0.07398 0.07332 1.82969 A38 1.73353 -0.00635 0.00000 -0.13243 -0.13285 1.60068 A39 1.59118 0.00490 0.00000 0.07762 0.07812 1.66931 A40 2.17372 0.00316 0.00000 0.03326 0.03511 2.20882 A41 1.88922 -0.00372 0.00000 -0.01692 -0.02055 1.86867 A42 2.13759 0.00004 0.00000 -0.01699 -0.01469 2.12291 A43 2.37602 -0.00105 0.00000 -0.01603 -0.01910 2.35692 A44 1.85131 0.00632 0.00000 0.04512 0.04305 1.89436 A45 2.02911 -0.00307 0.00000 0.00029 -0.00252 2.02659 A46 2.36180 -0.00087 0.00000 -0.00343 -0.00374 2.35806 A47 1.88296 0.00295 0.00000 0.01482 0.01376 1.89672 A48 2.03218 -0.00161 0.00000 -0.00494 -0.00531 2.02686 A49 1.89282 -0.00287 0.00000 -0.01217 -0.01367 1.87915 D1 -0.75496 0.00708 0.00000 0.10764 0.10834 -0.64662 D2 3.06364 -0.00265 0.00000 -0.05526 -0.05695 3.00669 D3 1.16329 0.00313 0.00000 0.03012 0.02914 1.19244 D4 2.42333 0.00824 0.00000 0.15634 0.15751 2.58085 D5 -0.04125 -0.00149 0.00000 -0.00655 -0.00778 -0.04903 D6 -1.94160 0.00429 0.00000 0.07882 0.07831 -1.86329 D7 0.13162 -0.00313 0.00000 -0.05853 -0.05825 0.07338 D8 -3.08693 0.00126 0.00000 0.04533 0.04424 -3.04268 D9 -3.04660 -0.00424 0.00000 -0.10666 -0.10623 3.13036 D10 0.01804 0.00015 0.00000 -0.00280 -0.00374 0.01430 D11 2.89181 -0.00531 0.00000 -0.08879 -0.08997 2.80184 D12 -1.36409 -0.00589 0.00000 -0.09825 -0.09930 -1.46339 D13 0.72607 -0.00654 0.00000 -0.09649 -0.09758 0.62848 D14 -0.89548 0.00424 0.00000 0.06900 0.06908 -0.82640 D15 1.13180 0.00366 0.00000 0.05954 0.05974 1.19155 D16 -3.06122 0.00300 0.00000 0.06130 0.06146 -2.99976 D17 1.04219 -0.00018 0.00000 0.00309 0.00351 1.04570 D18 3.06947 -0.00076 0.00000 -0.00637 -0.00582 3.06365 D19 -1.12356 -0.00142 0.00000 -0.00461 -0.00410 -1.12766 D20 -1.04052 -0.00098 0.00000 -0.00258 -0.00116 -1.04168 D21 1.19330 0.00129 0.00000 0.01100 0.01010 1.20340 D22 -2.93962 0.00152 0.00000 -0.00756 -0.01050 -2.95012 D23 1.05177 0.00021 0.00000 0.00526 0.00747 1.05924 D24 -2.99759 0.00249 0.00000 0.01884 0.01872 -2.97887 D25 -0.84732 0.00272 0.00000 0.00028 -0.00188 -0.84920 D26 3.12416 -0.00066 0.00000 -0.00135 0.00020 3.12437 D27 -0.92520 0.00161 0.00000 0.01223 0.01146 -0.91374 D28 1.22507 0.00184 0.00000 -0.00633 -0.00914 1.21593 D29 0.49570 -0.00111 0.00000 -0.00257 -0.00250 0.49320 D30 -2.56966 -0.00524 0.00000 -0.10401 -0.10451 -2.67417 D31 -3.06728 0.00279 0.00000 0.06286 0.06272 -3.00456 D32 0.15054 -0.00134 0.00000 -0.03858 -0.03929 0.11125 D33 -1.21713 -0.00263 0.00000 -0.01360 -0.01380 -1.23093 D34 2.00070 -0.00676 0.00000 -0.11504 -0.11582 1.88488 D35 -0.47294 0.00171 0.00000 0.01106 0.01036 -0.46258 D36 -2.71551 0.00308 0.00000 0.05102 0.05038 -2.66514 D37 1.57193 0.00229 0.00000 0.04091 0.04068 1.61261 D38 3.07077 -0.00239 0.00000 -0.05109 -0.05162 3.01915 D39 0.82819 -0.00102 0.00000 -0.01113 -0.01160 0.81659 D40 -1.16754 -0.00181 0.00000 -0.02124 -0.02130 -1.18884 D41 1.17703 0.00148 0.00000 0.00675 0.00634 1.18336 D42 -1.06555 0.00285 0.00000 0.04671 0.04636 -1.01919 D43 -3.06129 0.00206 0.00000 0.03661 0.03666 -3.02463 D44 -1.18849 -0.00187 0.00000 0.00224 -0.00204 -1.19053 D45 1.01461 0.00053 0.00000 0.01793 0.01858 1.03319 D46 2.96954 -0.00113 0.00000 0.01653 0.01587 2.98541 D47 3.00120 -0.00278 0.00000 -0.01170 -0.01526 2.98594 D48 -1.07888 -0.00038 0.00000 0.00399 0.00536 -1.07353 D49 0.87605 -0.00204 0.00000 0.00259 0.00264 0.87869 D50 0.93281 -0.00171 0.00000 -0.00639 -0.00933 0.92348 D51 3.13592 0.00069 0.00000 0.00930 0.01129 -3.13598 D52 -1.19234 -0.00097 0.00000 0.00790 0.00858 -1.18377 D53 -0.12090 0.00283 0.00000 0.04109 0.04029 -0.08062 D54 2.12666 0.00035 0.00000 -0.00374 -0.00422 2.12243 D55 -2.11735 -0.00057 0.00000 -0.01076 -0.01133 -2.12868 D56 -2.28533 0.00135 0.00000 0.02914 0.02883 -2.25651 D57 -0.03777 -0.00113 0.00000 -0.01568 -0.01568 -0.05346 D58 2.00141 -0.00205 0.00000 -0.02271 -0.02279 1.97861 D59 1.94532 0.00209 0.00000 0.04055 0.04009 1.98541 D60 -2.09030 -0.00039 0.00000 -0.00427 -0.00442 -2.09472 D61 -0.05112 -0.00130 0.00000 -0.01130 -0.01153 -0.06265 D62 0.01569 -0.00040 0.00000 -0.00960 -0.01072 0.00496 D63 -1.89076 0.00374 0.00000 0.08798 0.08785 -1.80290 D64 1.67030 0.00523 0.00000 0.09581 0.09431 1.76462 D65 2.02966 -0.00677 0.00000 -0.13187 -0.13729 1.89237 D66 0.12322 -0.00263 0.00000 -0.03429 -0.03871 0.08451 D67 -2.59890 -0.00115 0.00000 -0.02645 -0.03226 -2.63116 D68 -1.84662 0.00182 0.00000 -0.00447 -0.00523 -1.85186 D69 2.53012 0.00597 0.00000 0.09311 0.09334 2.62346 D70 -0.19200 0.00745 0.00000 0.10095 0.09980 -0.09220 D71 1.24098 -0.00123 0.00000 -0.02850 -0.02776 1.21321 D72 -2.02994 0.00353 0.00000 0.03799 0.03714 -1.99280 D73 -0.59491 0.00462 0.00000 0.07906 0.07618 -0.51873 D74 2.41736 0.00938 0.00000 0.14556 0.14108 2.55844 D75 -2.98952 -0.00757 0.00000 -0.09706 -0.09552 -3.08505 D76 0.02275 -0.00281 0.00000 -0.03056 -0.03062 -0.00788 D77 -1.34133 0.00682 0.00000 0.11979 0.11893 -1.22240 D78 2.06854 -0.00391 0.00000 -0.02797 -0.03004 2.03850 D79 -3.11455 0.00193 0.00000 0.01667 0.01722 -3.09732 D80 0.29532 -0.00880 0.00000 -0.13109 -0.13174 0.16358 D81 0.43600 0.00244 0.00000 0.00968 0.00868 0.44468 D82 -2.43732 -0.00829 0.00000 -0.13809 -0.14028 -2.57760 D83 -0.27751 0.00656 0.00000 0.10842 0.10994 -0.16757 D84 3.07036 -0.00169 0.00000 -0.00053 -0.00253 3.06783 D85 0.16530 -0.00333 0.00000 -0.05512 -0.05473 0.11057 D86 -3.07773 0.00039 0.00000 -0.00318 -0.00392 -3.08166 Item Value Threshold Converged? Maximum Force 0.012822 0.000450 NO RMS Force 0.003456 0.000300 NO Maximum Displacement 0.327819 0.001800 NO RMS Displacement 0.055865 0.001200 NO Predicted change in Energy=-1.775066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.235348 0.707183 -0.715325 2 6 0 -1.313109 1.350443 0.074869 3 6 0 -1.413788 -1.377965 0.166313 4 6 0 -2.254022 -0.710329 -0.699506 5 1 0 -2.888343 1.260300 -1.404215 6 1 0 -2.912478 -1.260221 -1.386274 7 6 0 -0.990830 0.779002 1.413863 8 1 0 -0.007701 1.176062 1.784260 9 1 0 -1.783055 1.157950 2.118906 10 6 0 -0.988814 -0.742997 1.445464 11 1 0 0.008545 -1.135839 1.777321 12 1 0 -1.737954 -1.083458 2.217759 13 1 0 -1.309574 -2.473148 0.114361 14 1 0 -1.183561 2.441874 -0.007264 15 6 0 0.372168 -0.747791 -1.093356 16 1 0 0.081246 -1.374625 -1.939206 17 6 0 0.432307 0.646355 -1.152898 18 1 0 0.135691 1.274128 -1.994233 19 6 0 1.477208 1.080546 -0.184533 20 8 0 1.909670 2.156392 0.193817 21 6 0 1.466084 -1.196032 -0.185824 22 8 0 1.897438 -2.276932 0.179412 23 8 0 2.166733 -0.060539 0.272224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374305 0.000000 3 C 2.408337 2.731796 0.000000 4 C 1.417724 2.394109 1.378903 0.000000 5 H 1.098595 2.162678 3.406070 2.186860 0.000000 6 H 2.186174 3.392416 2.161124 1.098906 2.520701 7 C 2.467271 1.491078 2.527406 2.877515 3.431292 8 H 3.380855 2.157896 3.334350 3.843634 4.297856 9 H 2.905275 2.106178 3.221777 3.414048 3.693848 10 C 2.885460 2.523131 1.489972 2.490525 3.967629 11 H 3.826888 3.290397 2.162639 3.381560 4.924999 12 H 3.472287 3.270527 2.097678 2.985966 4.464896 13 H 3.414665 3.823796 1.101355 2.159141 4.328651 14 H 2.148664 1.102156 3.830705 3.400216 2.500774 15 C 3.009817 2.933853 2.274539 2.655823 3.841874 16 H 3.346404 3.664249 2.582314 2.726100 4.005933 17 C 2.703988 2.247138 3.040766 3.043439 3.386266 18 H 2.752973 2.527060 3.755322 3.365281 3.081086 19 C 3.768848 2.815316 3.811198 4.170673 4.536295 20 O 4.484186 3.324155 4.851578 5.133464 5.135914 21 C 4.195617 3.778414 2.907020 3.786683 5.145782 22 O 5.175463 4.845244 3.431112 4.523424 6.158212 23 O 4.576349 3.760202 3.816669 4.572698 5.487153 6 7 8 9 10 6 H 0.000000 7 C 3.961304 0.000000 8 H 4.942215 1.123118 0.000000 9 H 4.405614 1.126192 1.806709 0.000000 10 C 3.462187 1.522328 2.181778 2.167474 0.000000 11 H 4.307689 2.190312 2.311969 2.930526 1.122132 12 H 3.794708 2.161758 2.878737 2.244040 1.128523 13 H 2.508465 3.516643 4.219024 4.174596 2.206387 14 H 4.312346 2.195880 2.488872 2.555083 3.505959 15 C 3.337258 3.236511 3.482266 4.312245 2.880608 16 H 3.046507 4.126805 4.514212 5.133987 3.605547 17 C 3.857082 2.937886 3.016802 3.984251 3.271295 18 H 4.010471 3.623440 3.782484 4.540154 4.143045 19 C 5.117882 2.955843 2.467837 3.992635 3.473250 20 O 6.117437 3.434911 2.677100 4.282414 4.286524 21 C 4.540595 3.534994 3.417616 4.627085 2.982091 22 O 5.159492 4.382315 4.257729 5.395005 3.505181 23 O 5.476151 3.460978 2.922943 4.527226 3.435072 11 12 13 14 15 11 H 0.000000 12 H 1.801940 0.000000 13 H 2.508240 2.557153 0.000000 14 H 4.172037 4.205477 4.918140 0.000000 15 C 2.919519 3.940656 2.695124 3.711313 0.000000 16 H 3.724899 4.546936 2.712613 4.460695 1.092254 17 C 3.455716 4.366190 3.790962 2.673461 1.396712 18 H 4.477581 5.177802 4.536191 2.655580 2.226130 19 C 3.304270 4.559735 4.525950 2.994049 2.321613 20 O 4.118318 5.281868 5.639369 3.112878 3.529164 21 C 2.445809 4.006963 3.070084 4.504093 1.490364 22 O 2.724577 4.335356 3.213667 5.638664 2.506922 23 O 2.842422 4.480853 4.234420 4.191020 2.357453 16 17 18 19 20 16 H 0.000000 17 C 2.196789 0.000000 18 H 2.649884 1.090836 0.000000 19 C 3.324974 1.489320 2.261008 0.000000 20 O 4.512316 2.505286 2.951771 1.219679 0.000000 21 C 2.241432 2.323428 3.337960 2.276605 3.402887 22 O 2.932789 3.530902 4.520897 3.403191 4.433364 23 O 3.311571 2.353488 3.323145 1.409307 2.233162 21 22 23 21 C 0.000000 22 O 1.219758 0.000000 23 O 1.410695 2.234621 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 2.298801 -0.675095 -0.701127 2 6 0 1.386872 -1.342003 0.081391 3 6 0 1.412097 1.388286 0.168530 4 6 0 2.278594 0.742423 -0.687867 5 1 0 2.973297 -1.211305 -1.382627 6 1 0 2.928400 1.308961 -1.369323 7 6 0 1.036160 -0.777352 1.416113 8 1 0 0.060704 -1.200517 1.777792 9 1 0 1.831579 -1.133329 2.129483 10 6 0 0.992265 0.744074 1.444754 11 1 0 -0.018618 1.110061 1.766232 12 1 0 1.724315 1.106171 2.223568 13 1 0 1.278514 2.480123 0.113462 14 1 0 1.287986 -2.436702 0.000123 15 6 0 -0.343705 0.707432 -1.107058 16 1 0 -0.061840 1.340573 -1.951277 17 6 0 -0.365160 -0.687934 -1.164484 18 1 0 -0.043378 -1.308767 -2.001710 19 6 0 -1.407135 -1.148907 -0.205388 20 8 0 -1.813689 -2.235539 0.170856 21 6 0 -1.458189 1.127119 -0.210970 22 8 0 -1.922421 2.196433 0.148007 23 8 0 -2.131960 -0.026335 0.242503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2113230 0.8667344 0.6690507 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 468.7645644070 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.004512 0.004084 -0.014937 Ang= -1.85 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) = -0.466847804743E-01 A.U. after 15 cycles NFock= 14 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 -0.001496542 -0.008226498 -0.003867783 2 6 -0.015044334 0.009467639 0.012412869 3 6 -0.006754058 0.002857557 -0.000063587 4 6 -0.004773586 0.001261911 0.008069922 5 1 0.003324535 -0.000792572 -0.004295737 6 1 0.003272962 0.000568600 -0.003775319 7 6 0.007407398 -0.003060574 -0.003547596 8 1 0.000140211 -0.000297882 0.000061934 9 1 0.000606765 0.000575358 0.000535181 10 6 -0.002760360 -0.000702493 -0.000721639 11 1 0.000740551 0.000585757 -0.001006549 12 1 0.001333912 -0.000335782 0.001005652 13 1 0.002409305 0.000319484 -0.001018745 14 1 0.004504928 -0.000015259 -0.002242701 15 6 0.016828096 0.007678679 -0.014162559 16 1 -0.007690762 -0.004256766 0.004918411 17 6 0.000393136 -0.009483915 0.005168945 18 1 -0.004129816 0.002182723 0.003581824 19 6 0.008728080 0.002312856 -0.010722924 20 8 -0.001471563 0.000958608 0.002415756 21 6 0.000510443 -0.000536185 -0.001270592 22 8 -0.000755310 -0.000128400 0.000649086 23 8 -0.005323991 -0.000932846 0.007876148 ------------------------------------------------------------------- Cartesian Forces: Max 0.016828096 RMS 0.005347037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005705976 RMS 0.001698777 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 --- -0.07775 0.00142 0.00199 0.00610 0.01154 Eigenvalues --- 0.01189 0.01267 0.01400 0.01744 0.01887 Eigenvalues --- 0.02085 0.02171 0.02727 0.02847 0.03083 Eigenvalues --- 0.03216 0.03366 0.03426 0.03575 0.03882 Eigenvalues --- 0.04084 0.04201 0.04368 0.04556 0.05311 Eigenvalues --- 0.06348 0.06810 0.06880 0.07386 0.08230 Eigenvalues --- 0.08374 0.08800 0.10020 0.10185 0.10661 Eigenvalues --- 0.11181 0.12986 0.13775 0.16749 0.27624 Eigenvalues --- 0.28795 0.29875 0.30907 0.31924 0.32164 Eigenvalues --- 0.32291 0.32688 0.32785 0.34077 0.34821 Eigenvalues --- 0.36102 0.36491 0.36772 0.37941 0.39638 Eigenvalues --- 0.40970 0.42491 0.49895 0.57255 0.67201 Eigenvalues --- 0.90560 1.14512 1.16815 Eigenvectors required to have negative eigenvalues: R6 R10 R1 D67 D69 1 0.59160 0.57870 -0.12741 -0.12400 0.12268 R7 D30 D29 D82 D35 1 -0.11993 -0.11565 -0.11179 -0.10635 0.10593 RFO step: Lambda0=8.576766549D-04 Lambda=-8.43225620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04386763 RMS(Int)= 0.00148270 Iteration 2 RMS(Cart)= 0.00139592 RMS(Int)= 0.00079883 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59706 0.00571 0.00000 0.05337 0.05398 2.65104 R2 2.67911 -0.00328 0.00000 -0.02438 -0.02421 2.65490 R3 2.07604 0.00032 0.00000 -0.00032 -0.00032 2.07572 R4 2.81773 -0.00043 0.00000 -0.00882 -0.00929 2.80844 R5 2.08277 0.00068 0.00000 -0.00306 -0.00306 2.07972 R6 4.24648 0.00367 0.00000 -0.07577 -0.07548 4.17100 R7 2.60575 -0.00191 0.00000 0.01422 0.01377 2.61952 R8 2.81564 -0.00060 0.00000 0.00091 0.00108 2.81672 R9 2.08126 -0.00004 0.00000 0.00025 0.00025 2.08151 R10 4.29825 0.00292 0.00000 -0.14302 -0.14318 4.15507 R11 2.07663 0.00011 0.00000 0.00053 0.00053 2.07716 R12 2.12238 0.00004 0.00000 0.00158 0.00158 2.12396 R13 2.12819 0.00010 0.00000 0.00060 0.00060 2.12879 R14 2.87678 -0.00043 0.00000 0.00150 0.00112 2.87791 R15 2.12052 0.00016 0.00000 0.00339 0.00339 2.12391 R16 2.13260 -0.00010 0.00000 -0.00455 -0.00455 2.12805 R17 2.06406 0.00068 0.00000 -0.00233 -0.00233 2.06173 R18 2.63940 -0.00400 0.00000 0.01124 0.01194 2.65135 R19 2.81638 0.00014 0.00000 -0.00002 0.00005 2.81643 R20 2.06138 -0.00038 0.00000 0.00057 0.00057 2.06196 R21 2.81441 0.00106 0.00000 -0.00350 -0.00324 2.81117 R22 2.30486 0.00107 0.00000 0.00139 0.00139 2.30625 R23 2.66320 0.00064 0.00000 -0.00236 -0.00276 2.66045 R24 2.30501 0.00004 0.00000 0.00067 0.00067 2.30568 R25 2.66583 0.00009 0.00000 -0.00176 -0.00223 2.66360 A1 2.06056 -0.00052 0.00000 0.00312 0.00374 2.06430 A2 2.12206 0.00091 0.00000 -0.01447 -0.01545 2.10661 A3 2.09736 -0.00049 0.00000 0.00720 0.00620 2.10356 A4 2.07372 0.00108 0.00000 0.01046 0.00896 2.08268 A5 2.09386 0.00073 0.00000 0.01158 0.00958 2.10344 A6 1.63126 -0.00176 0.00000 -0.03181 -0.03176 1.59950 A7 2.00537 0.00064 0.00000 0.02485 0.02320 2.02857 A8 1.77489 -0.00191 0.00000 -0.03895 -0.03866 1.73623 A9 1.75002 -0.00129 0.00000 -0.02511 -0.02457 1.72545 A10 2.10194 0.00157 0.00000 0.00043 0.00021 2.10215 A11 2.10541 -0.00050 0.00000 0.00153 0.00206 2.10747 A12 1.56737 0.00066 0.00000 0.02776 0.02740 1.59477 A13 2.02337 -0.00044 0.00000 -0.00083 -0.00117 2.02220 A14 1.70462 -0.00071 0.00000 0.01601 0.01604 1.72066 A15 1.74678 -0.00173 0.00000 -0.04762 -0.04734 1.69944 A16 2.07497 0.00049 0.00000 -0.00330 -0.00461 2.07036 A17 2.09583 -0.00101 0.00000 0.00349 0.00212 2.09795 A18 2.11209 0.00045 0.00000 -0.00232 -0.00360 2.10849 A19 1.92822 0.00027 0.00000 -0.00163 -0.00164 1.92658 A20 1.85583 0.00035 0.00000 0.00833 0.00839 1.86422 A21 1.98459 -0.00065 0.00000 0.00312 0.00298 1.98757 A22 1.86539 -0.00033 0.00000 -0.00646 -0.00647 1.85892 A23 1.92352 0.00049 0.00000 -0.00636 -0.00638 1.91714 A24 1.90112 -0.00014 0.00000 0.00301 0.00305 1.90417 A25 1.99092 0.00036 0.00000 -0.00006 0.00022 1.99114 A26 1.93715 -0.00077 0.00000 -0.01913 -0.01943 1.91771 A27 1.84378 0.00099 0.00000 0.02985 0.02953 1.87331 A28 1.93620 -0.00033 0.00000 -0.01608 -0.01667 1.91953 A29 1.89120 -0.00012 0.00000 0.00881 0.00854 1.89974 A30 1.85668 -0.00007 0.00000 -0.00002 0.00030 1.85699 A31 1.63157 -0.00294 0.00000 -0.08102 -0.07916 1.55241 A32 1.91130 -0.00146 0.00000 -0.03798 -0.03728 1.87402 A33 1.72720 -0.00097 0.00000 0.02474 0.02433 1.75153 A34 2.15471 0.00267 0.00000 0.05210 0.04814 2.20285 A35 2.08801 0.00019 0.00000 0.01033 0.00861 2.09662 A36 1.86979 0.00043 0.00000 -0.00098 -0.00111 1.86869 A37 1.82969 0.00155 0.00000 0.05205 0.05140 1.88110 A38 1.60068 -0.00252 0.00000 -0.09259 -0.09251 1.50817 A39 1.66931 0.00064 0.00000 0.06407 0.06348 1.73279 A40 2.20882 0.00015 0.00000 0.00850 0.00934 2.21816 A41 1.86867 0.00092 0.00000 0.00031 -0.00210 1.86657 A42 2.12291 -0.00083 0.00000 -0.01285 -0.01126 2.11165 A43 2.35692 0.00043 0.00000 -0.00723 -0.00832 2.34860 A44 1.89436 -0.00027 0.00000 0.01306 0.01161 1.90597 A45 2.02659 0.00029 0.00000 0.00295 0.00187 2.02846 A46 2.35806 -0.00036 0.00000 -0.00379 -0.00391 2.35415 A47 1.89672 0.00034 0.00000 0.00629 0.00537 1.90209 A48 2.02686 0.00013 0.00000 0.00017 0.00005 2.02691 A49 1.87915 -0.00067 0.00000 0.00150 0.00007 1.87922 D1 -0.64662 0.00355 0.00000 0.05779 0.05790 -0.58872 D2 3.00669 -0.00190 0.00000 -0.05032 -0.05018 2.95651 D3 1.19244 0.00053 0.00000 -0.00388 -0.00380 1.18864 D4 2.58085 0.00498 0.00000 0.11282 0.11275 2.69360 D5 -0.04903 -0.00047 0.00000 0.00472 0.00467 -0.04436 D6 -1.86329 0.00196 0.00000 0.05115 0.05106 -1.81223 D7 0.07338 -0.00173 0.00000 -0.05747 -0.05705 0.01632 D8 -3.04268 0.00120 0.00000 0.03699 0.03755 -3.00514 D9 3.13036 -0.00306 0.00000 -0.11279 -0.11291 3.01745 D10 0.01430 -0.00014 0.00000 -0.01834 -0.01831 -0.00401 D11 2.80184 -0.00315 0.00000 -0.05399 -0.05424 2.74760 D12 -1.46339 -0.00321 0.00000 -0.05781 -0.05806 -1.52145 D13 0.62848 -0.00353 0.00000 -0.04662 -0.04673 0.58175 D14 -0.82640 0.00204 0.00000 0.04528 0.04565 -0.78076 D15 1.19155 0.00198 0.00000 0.04146 0.04183 1.23337 D16 -2.99976 0.00166 0.00000 0.05265 0.05316 -2.94661 D17 1.04570 -0.00027 0.00000 0.00369 0.00358 1.04928 D18 3.06365 -0.00033 0.00000 -0.00014 -0.00024 3.06341 D19 -1.12766 -0.00065 0.00000 0.01106 0.01109 -1.11657 D20 -1.04168 0.00070 0.00000 0.01986 0.02047 -1.02121 D21 1.20340 0.00034 0.00000 0.00832 0.00790 1.21130 D22 -2.95012 -0.00078 0.00000 -0.01096 -0.01290 -2.96303 D23 1.05924 0.00098 0.00000 0.01452 0.01580 1.07503 D24 -2.97887 0.00061 0.00000 0.00297 0.00323 -2.97565 D25 -0.84920 -0.00050 0.00000 -0.01631 -0.01758 -0.86678 D26 3.12437 0.00062 0.00000 0.02037 0.02156 -3.13726 D27 -0.91374 0.00026 0.00000 0.00883 0.00899 -0.90475 D28 1.21593 -0.00086 0.00000 -0.01045 -0.01182 1.20411 D29 0.49320 -0.00038 0.00000 0.04500 0.04510 0.53830 D30 -2.67417 -0.00336 0.00000 -0.05027 -0.05000 -2.72418 D31 -3.00456 0.00160 0.00000 0.04854 0.04851 -2.95605 D32 0.11125 -0.00137 0.00000 -0.04674 -0.04660 0.06465 D33 -1.23093 -0.00008 0.00000 0.00985 0.01000 -1.22093 D34 1.88488 -0.00306 0.00000 -0.08542 -0.08510 1.79978 D35 -0.46258 0.00026 0.00000 -0.03542 -0.03556 -0.49814 D36 -2.66514 0.00107 0.00000 0.00241 0.00230 -2.66284 D37 1.61261 0.00098 0.00000 -0.00475 -0.00456 1.60805 D38 3.01915 -0.00159 0.00000 -0.03925 -0.03942 2.97973 D39 0.81659 -0.00079 0.00000 -0.00141 -0.00157 0.81503 D40 -1.18884 -0.00088 0.00000 -0.00858 -0.00842 -1.19727 D41 1.18336 0.00089 0.00000 0.00683 0.00643 1.18979 D42 -1.01919 0.00170 0.00000 0.04467 0.04428 -0.97491 D43 -3.02463 0.00160 0.00000 0.03750 0.03742 -2.98720 D44 -1.19053 0.00013 0.00000 0.01480 0.01330 -1.17723 D45 1.03319 0.00116 0.00000 0.01986 0.02073 1.05392 D46 2.98541 0.00075 0.00000 0.01793 0.01810 3.00350 D47 2.98594 -0.00150 0.00000 0.00887 0.00680 2.99274 D48 -1.07353 -0.00048 0.00000 0.01392 0.01423 -1.05930 D49 0.87869 -0.00089 0.00000 0.01199 0.01160 0.89029 D50 0.92348 -0.00042 0.00000 0.01716 0.01552 0.93900 D51 -3.13598 0.00060 0.00000 0.02221 0.02294 -3.11304 D52 -1.18377 0.00019 0.00000 0.02029 0.02032 -1.16345 D53 -0.08062 0.00095 0.00000 0.02990 0.02976 -0.05085 D54 2.12243 -0.00009 0.00000 -0.00952 -0.00957 2.11287 D55 -2.12868 -0.00042 0.00000 -0.01335 -0.01356 -2.14224 D56 -2.25651 0.00069 0.00000 0.03473 0.03472 -2.22179 D57 -0.05346 -0.00035 0.00000 -0.00469 -0.00461 -0.05806 D58 1.97861 -0.00069 0.00000 -0.00852 -0.00860 1.97001 D59 1.98541 0.00089 0.00000 0.04440 0.04438 2.02980 D60 -2.09472 -0.00015 0.00000 0.00498 0.00505 -2.08967 D61 -0.06265 -0.00048 0.00000 0.00115 0.00106 -0.06159 D62 0.00496 -0.00008 0.00000 -0.01716 -0.01778 -0.01282 D63 -1.80290 0.00191 0.00000 0.05858 0.05855 -1.74435 D64 1.76462 0.00148 0.00000 0.07209 0.07171 1.83633 D65 1.89237 -0.00363 0.00000 -0.12549 -0.12771 1.76467 D66 0.08451 -0.00164 0.00000 -0.04975 -0.05137 0.03314 D67 -2.63116 -0.00206 0.00000 -0.03624 -0.03821 -2.66937 D68 -1.85186 0.00144 0.00000 -0.02883 -0.02921 -1.88107 D69 2.62346 0.00343 0.00000 0.04691 0.04712 2.67059 D70 -0.09220 0.00301 0.00000 0.06042 0.06028 -0.03192 D71 1.21321 -0.00125 0.00000 -0.02210 -0.02190 1.19131 D72 -1.99280 0.00089 0.00000 0.03348 0.03317 -1.95963 D73 -0.51873 0.00275 0.00000 0.05583 0.05471 -0.46402 D74 2.55844 0.00490 0.00000 0.11141 0.10978 2.66822 D75 -3.08505 -0.00310 0.00000 -0.05379 -0.05311 -3.13816 D76 -0.00788 -0.00096 0.00000 0.00179 0.00196 -0.00592 D77 -1.22240 0.00301 0.00000 0.07372 0.07388 -1.14852 D78 2.03850 -0.00208 0.00000 -0.02506 -0.02513 2.01337 D79 -3.09732 0.00095 0.00000 -0.00438 -0.00449 -3.10181 D80 0.16358 -0.00414 0.00000 -0.10316 -0.10350 0.06008 D81 0.44468 0.00029 0.00000 0.00220 0.00177 0.44646 D82 -2.57760 -0.00480 0.00000 -0.09658 -0.09724 -2.67484 D83 -0.16757 0.00369 0.00000 0.10358 0.10406 -0.06351 D84 3.06783 -0.00034 0.00000 0.02687 0.02637 3.09420 D85 0.11057 -0.00168 0.00000 -0.06703 -0.06712 0.04345 D86 -3.08166 -0.00001 0.00000 -0.02357 -0.02386 -3.10552 Item Value Threshold Converged? Maximum Force 0.005706 0.000450 NO RMS Force 0.001699 0.000300 NO Maximum Displacement 0.208513 0.001800 NO RMS Displacement 0.043897 0.001200 NO Predicted change in Energy=-4.799050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245156 0.698173 -0.739819 2 6 0 -1.337183 1.372850 0.089905 3 6 0 -1.384022 -1.359843 0.145730 4 6 0 -2.255181 -0.706430 -0.711976 5 1 0 -2.835722 1.245612 -1.486866 6 1 0 -2.859004 -1.269600 -1.437544 7 6 0 -0.990494 0.792349 1.413346 8 1 0 0.001396 1.186206 1.765908 9 1 0 -1.761489 1.165654 2.144941 10 6 0 -0.979280 -0.730382 1.434793 11 1 0 0.036446 -1.102712 1.739545 12 1 0 -1.698924 -1.088404 2.223508 13 1 0 -1.235545 -2.449007 0.075355 14 1 0 -1.173316 2.455091 -0.024508 15 6 0 0.346934 -0.760027 -1.070246 16 1 0 -0.016531 -1.406626 -1.870326 17 6 0 0.380259 0.642490 -1.088518 18 1 0 0.025351 1.298843 -1.884651 19 6 0 1.486087 1.061741 -0.186109 20 8 0 1.925410 2.137270 0.187585 21 6 0 1.461857 -1.212657 -0.190847 22 8 0 1.887722 -2.297604 0.169993 23 8 0 2.148896 -0.082626 0.296738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402871 0.000000 3 C 2.400246 2.733665 0.000000 4 C 1.404915 2.410216 1.386191 0.000000 5 H 1.098425 2.178994 3.400177 2.178980 0.000000 6 H 2.176180 3.410511 2.165750 1.099187 2.515804 7 C 2.493826 1.486160 2.528566 2.891845 3.467210 8 H 3.400565 2.153048 3.320651 3.848911 4.316632 9 H 2.962147 2.108587 3.243064 3.451146 3.788192 10 C 2.893466 2.521984 1.490544 2.497421 3.985853 11 H 3.820490 3.276672 2.150370 3.379134 4.916676 12 H 3.503074 3.277329 2.118962 3.012041 4.528445 13 H 3.404197 3.823235 1.101487 2.167053 4.318716 14 H 2.178824 1.100540 3.824539 3.411489 2.522880 15 C 2.992401 2.954889 2.198770 2.627210 3.784899 16 H 3.267261 3.648577 2.436535 2.616028 3.889633 17 C 2.649056 2.207196 2.940305 2.984445 3.296205 18 H 2.612785 2.400176 3.630067 3.255320 2.889083 19 C 3.789585 2.853738 3.769842 4.171336 4.517057 20 O 4.508293 3.352371 4.814966 5.135483 5.125155 21 C 4.206494 3.820771 2.869490 3.787375 5.117806 22 O 5.184894 4.886580 3.403571 4.524749 6.132739 23 O 4.581680 3.783376 3.759733 4.560979 5.458193 6 7 8 9 10 6 H 0.000000 7 C 3.983785 0.000000 8 H 4.947219 1.123952 0.000000 9 H 4.468692 1.126509 1.803289 0.000000 10 C 3.474829 1.522923 2.178227 2.170510 0.000000 11 H 4.301788 2.179969 2.289338 2.922739 1.123924 12 H 3.844726 2.166902 2.876514 2.256295 1.126116 13 H 2.513062 3.515203 4.195565 4.198283 2.206222 14 H 4.325684 2.205801 2.489097 2.591351 3.509194 15 C 3.266897 3.219754 3.457021 4.300132 2.834599 16 H 2.878495 4.070209 4.466016 5.077783 3.508277 17 C 3.777663 2.856702 2.930344 3.913572 3.178085 18 H 3.887969 3.487874 3.652375 4.410005 4.018177 19 C 5.087343 2.960453 2.455640 3.998918 3.452110 20 O 6.094131 3.437121 2.664106 4.285850 4.268042 21 C 4.497481 3.550706 3.422920 4.637050 2.972280 22 O 5.115895 4.402030 4.271078 5.404751 3.503657 23 O 5.430995 3.445020 2.894849 4.501685 3.391201 11 12 13 14 15 11 H 0.000000 12 H 1.801648 0.000000 13 H 2.489980 2.584670 0.000000 14 H 4.151309 4.229207 4.905509 0.000000 15 C 2.847589 3.891296 2.582498 3.706982 0.000000 16 H 3.623030 4.437476 2.521553 4.433741 1.091020 17 C 3.340940 4.276507 3.677333 2.613663 1.403032 18 H 4.347687 5.054605 4.413372 2.496767 2.237323 19 C 3.239515 4.535821 4.449831 3.006653 2.323404 20 O 4.058849 5.261726 5.571191 3.122194 3.531014 21 C 2.402145 3.979333 2.979162 4.519312 1.490392 22 O 2.705270 4.306173 3.128367 5.656492 2.505267 23 O 2.754035 4.419247 4.135603 4.192886 2.361056 16 17 18 19 20 16 H 0.000000 17 C 2.228798 0.000000 18 H 2.705831 1.091140 0.000000 19 C 3.344740 1.487605 2.252779 0.000000 20 O 4.534902 2.500060 2.933828 1.220416 0.000000 21 C 2.245864 2.327496 3.352634 2.274532 3.402956 22 O 2.929663 3.535597 4.541412 3.401959 4.435070 23 O 3.337397 2.360679 3.343106 1.407847 2.233786 21 22 23 21 C 0.000000 22 O 1.220114 0.000000 23 O 1.409515 2.233921 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 2.329781 -0.604183 -0.703621 2 6 0 1.438306 -1.334912 0.095976 3 6 0 1.343009 1.395670 0.184098 4 6 0 2.266790 0.798625 -0.659519 5 1 0 2.965335 -1.111171 -1.442250 6 1 0 2.857874 1.401109 -1.363683 7 6 0 1.030842 -0.789708 1.417111 8 1 0 0.052457 -1.238270 1.740877 9 1 0 1.802443 -1.132262 2.162973 10 6 0 0.940716 0.730057 1.455649 11 1 0 -0.099790 1.045999 1.739782 12 1 0 1.622028 1.114461 2.265702 13 1 0 1.140351 2.476603 0.122556 14 1 0 1.333156 -2.422590 -0.034736 15 6 0 -0.325386 0.723422 -1.080468 16 1 0 0.023199 1.397851 -1.864023 17 6 0 -0.285993 -0.678618 -1.115547 18 1 0 0.121058 -1.305814 -1.910229 19 6 0 -1.389885 -1.165327 -0.245199 20 8 0 -1.781988 -2.266582 0.105382 21 6 0 -1.482714 1.107206 -0.223397 22 8 0 -1.972341 2.164271 0.139310 23 8 0 -2.122033 -0.062602 0.234375 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2183122 0.8730741 0.6705207 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 469.7692045312 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 -0.006612 0.006682 -0.010273 Ang= -1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500705564768E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.010788336 0.006739692 0.010956791 2 6 -0.018233407 -0.009591501 -0.007963905 3 6 -0.002949524 0.001481117 0.002752018 4 6 -0.002595623 0.002501439 0.003715532 5 1 0.001223289 -0.000351425 -0.001144233 6 1 0.000999920 0.000295910 -0.001419735 7 6 0.001562587 -0.001377288 -0.000139198 8 1 0.000040055 0.000186390 -0.000095140 9 1 0.000256605 -0.000009760 0.000490505 10 6 -0.000443688 -0.000188180 -0.000928944 11 1 -0.000035262 -0.000012226 0.000568610 12 1 0.000057212 -0.000347610 -0.000095460 13 1 -0.000013351 -0.000317730 0.000145487 14 1 0.000960481 -0.000026893 -0.000728567 15 6 0.007476340 0.004246670 -0.005260654 16 1 -0.001555445 -0.000992797 0.000148318 17 6 0.002261854 -0.004327841 -0.000285038 18 1 0.000384804 0.000065786 -0.000545156 19 6 0.001834645 0.003215547 -0.002522392 20 8 0.000545845 0.000458519 0.000467042 21 6 -0.000650795 -0.000677347 -0.000399048 22 8 0.000077896 -0.000223765 -0.000277384 23 8 -0.001992775 -0.000746708 0.002560550 ------------------------------------------------------------------- Cartesian Forces: Max 0.018233407 RMS 0.003790418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016285125 RMS 0.001608868 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 --- -0.07158 0.00143 0.00179 0.00606 0.01052 Eigenvalues --- 0.01177 0.01285 0.01370 0.01712 0.01854 Eigenvalues --- 0.02099 0.02259 0.02586 0.02727 0.03171 Eigenvalues --- 0.03188 0.03329 0.03374 0.03626 0.03891 Eigenvalues --- 0.04050 0.04184 0.04346 0.04563 0.05398 Eigenvalues --- 0.06318 0.06769 0.06869 0.07341 0.08182 Eigenvalues --- 0.08326 0.08442 0.09939 0.10152 0.10282 Eigenvalues --- 0.10934 0.12928 0.13564 0.16608 0.27964 Eigenvalues --- 0.28657 0.29928 0.30934 0.31979 0.32167 Eigenvalues --- 0.32292 0.32671 0.32780 0.34177 0.34689 Eigenvalues --- 0.36102 0.36479 0.36680 0.38025 0.39625 Eigenvalues --- 0.40886 0.42487 0.49835 0.56944 0.67180 Eigenvalues --- 0.90293 1.14495 1.16810 Eigenvectors required to have negative eigenvalues: R6 R10 D67 D69 D4 1 0.58098 0.53957 -0.14442 0.14406 0.14303 D82 D74 D30 R7 D1 1 -0.14034 0.13620 -0.13511 -0.11544 0.11359 RFO step: Lambda0=1.114746369D-03 Lambda=-2.11897871D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02122847 RMS(Int)= 0.00053422 Iteration 2 RMS(Cart)= 0.00050046 RMS(Int)= 0.00029358 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00029358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65104 -0.01629 0.00000 -0.05197 -0.05182 2.59922 R2 2.65490 -0.00182 0.00000 -0.00979 -0.00962 2.64529 R3 2.07572 -0.00005 0.00000 0.00279 0.00279 2.07851 R4 2.80844 0.00117 0.00000 0.01136 0.01130 2.81974 R5 2.07972 0.00019 0.00000 0.00369 0.00369 2.08341 R6 4.17100 0.00470 0.00000 -0.07369 -0.07354 4.09745 R7 2.61952 -0.00118 0.00000 0.01873 0.01874 2.63826 R8 2.81672 -0.00220 0.00000 -0.00016 -0.00013 2.81659 R9 2.08151 0.00030 0.00000 0.00162 0.00162 2.08313 R10 4.15507 0.00495 0.00000 -0.07313 -0.07337 4.08171 R11 2.07716 0.00024 0.00000 -0.00059 -0.00059 2.07658 R12 2.12396 0.00007 0.00000 -0.00017 -0.00017 2.12379 R13 2.12879 0.00014 0.00000 -0.00056 -0.00056 2.12823 R14 2.87791 -0.00172 0.00000 -0.00229 -0.00233 2.87558 R15 2.12391 0.00013 0.00000 0.00030 0.00030 2.12421 R16 2.12805 0.00001 0.00000 -0.00113 -0.00113 2.12693 R17 2.06173 0.00100 0.00000 0.00478 0.00478 2.06651 R18 2.65135 -0.00316 0.00000 0.00806 0.00817 2.65951 R19 2.81643 -0.00087 0.00000 -0.00417 -0.00422 2.81221 R20 2.06196 0.00031 0.00000 0.00375 0.00375 2.06571 R21 2.81117 0.00118 0.00000 0.00371 0.00390 2.81507 R22 2.30625 0.00074 0.00000 0.00034 0.00034 2.30659 R23 2.66045 0.00136 0.00000 0.00023 0.00011 2.66055 R24 2.30568 0.00014 0.00000 0.00035 0.00035 2.30603 R25 2.66360 0.00069 0.00000 -0.00161 -0.00189 2.66170 A1 2.06430 0.00206 0.00000 -0.00220 -0.00242 2.06188 A2 2.10661 -0.00089 0.00000 0.00434 0.00436 2.11097 A3 2.10356 -0.00120 0.00000 -0.00422 -0.00415 2.09942 A4 2.08268 0.00099 0.00000 0.02011 0.02020 2.10288 A5 2.10344 -0.00066 0.00000 0.01031 0.01063 2.11407 A6 1.59950 0.00123 0.00000 0.03298 0.03332 1.63282 A7 2.02857 -0.00021 0.00000 -0.02204 -0.02276 2.00582 A8 1.73623 -0.00023 0.00000 -0.03062 -0.03109 1.70513 A9 1.72545 -0.00132 0.00000 -0.02290 -0.02372 1.70173 A10 2.10215 -0.00065 0.00000 -0.01429 -0.01507 2.08708 A11 2.10747 0.00101 0.00000 -0.00527 -0.00553 2.10194 A12 1.59477 -0.00054 0.00000 0.03361 0.03370 1.62847 A13 2.02220 -0.00038 0.00000 0.00353 0.00326 2.02546 A14 1.72066 0.00116 0.00000 0.01267 0.01289 1.73355 A15 1.69944 -0.00052 0.00000 -0.00032 -0.00024 1.69920 A16 2.07036 -0.00056 0.00000 -0.00690 -0.00769 2.06268 A17 2.09795 -0.00017 0.00000 0.00242 0.00209 2.10004 A18 2.10849 0.00060 0.00000 -0.00140 -0.00166 2.10683 A19 1.92658 0.00016 0.00000 -0.00433 -0.00416 1.92242 A20 1.86422 -0.00002 0.00000 0.00788 0.00799 1.87221 A21 1.98757 -0.00005 0.00000 -0.00715 -0.00757 1.98000 A22 1.85892 -0.00012 0.00000 -0.00256 -0.00262 1.85630 A23 1.91714 0.00022 0.00000 0.00720 0.00733 1.92448 A24 1.90417 -0.00021 0.00000 -0.00080 -0.00068 1.90349 A25 1.99114 -0.00170 0.00000 -0.01106 -0.01140 1.97974 A26 1.91771 0.00047 0.00000 0.00365 0.00369 1.92141 A27 1.87331 0.00061 0.00000 0.00383 0.00398 1.87729 A28 1.91953 0.00086 0.00000 -0.00270 -0.00257 1.91696 A29 1.89974 0.00025 0.00000 0.00997 0.01005 1.90979 A30 1.85699 -0.00043 0.00000 -0.00292 -0.00297 1.85401 A31 1.55241 0.00060 0.00000 0.00612 0.00629 1.55870 A32 1.87402 -0.00060 0.00000 -0.01121 -0.01160 1.86242 A33 1.75153 -0.00122 0.00000 0.00833 0.00833 1.75986 A34 2.20285 -0.00060 0.00000 -0.00519 -0.00531 2.19754 A35 2.09662 0.00007 0.00000 0.00026 0.00010 2.09672 A36 1.86869 0.00105 0.00000 0.00334 0.00368 1.87237 A37 1.88110 -0.00104 0.00000 0.00802 0.00771 1.88881 A38 1.50817 0.00049 0.00000 0.02713 0.02775 1.53592 A39 1.73279 0.00057 0.00000 0.04701 0.04718 1.77997 A40 2.21816 -0.00061 0.00000 -0.01583 -0.01693 2.20123 A41 1.86657 0.00095 0.00000 -0.00255 -0.00339 1.86318 A42 2.11165 -0.00038 0.00000 -0.01806 -0.02001 2.09164 A43 2.34860 0.00132 0.00000 0.00805 0.00795 2.35654 A44 1.90597 -0.00166 0.00000 -0.00206 -0.00189 1.90408 A45 2.02846 0.00036 0.00000 -0.00585 -0.00595 2.02252 A46 2.35415 0.00010 0.00000 0.00200 0.00210 2.35625 A47 1.90209 -0.00065 0.00000 -0.00241 -0.00262 1.89947 A48 2.02691 0.00055 0.00000 0.00044 0.00054 2.02745 A49 1.87922 0.00039 0.00000 0.00657 0.00616 1.88537 D1 -0.58872 0.00036 0.00000 0.01414 0.01415 -0.57457 D2 2.95651 0.00005 0.00000 -0.00446 -0.00452 2.95200 D3 1.18864 0.00095 0.00000 0.00081 0.00108 1.18971 D4 2.69360 0.00068 0.00000 0.03122 0.03125 2.72485 D5 -0.04436 0.00037 0.00000 0.01262 0.01258 -0.03177 D6 -1.81223 0.00127 0.00000 0.01789 0.01818 -1.79405 D7 0.01632 -0.00057 0.00000 -0.04130 -0.04124 -0.02492 D8 -3.00514 0.00056 0.00000 0.01394 0.01405 -2.99109 D9 3.01745 -0.00086 0.00000 -0.05764 -0.05751 2.95993 D10 -0.00401 0.00027 0.00000 -0.00239 -0.00223 -0.00624 D11 2.74760 0.00053 0.00000 -0.01496 -0.01500 2.73260 D12 -1.52145 0.00046 0.00000 -0.01583 -0.01581 -1.53727 D13 0.58175 0.00015 0.00000 -0.01575 -0.01581 0.56594 D14 -0.78076 0.00070 0.00000 0.00967 0.00941 -0.77134 D15 1.23337 0.00063 0.00000 0.00880 0.00860 1.24197 D16 -2.94661 0.00032 0.00000 0.00888 0.00860 -2.93801 D17 1.04928 -0.00102 0.00000 -0.04044 -0.04021 1.00907 D18 3.06341 -0.00109 0.00000 -0.04131 -0.04103 3.02238 D19 -1.11657 -0.00140 0.00000 -0.04123 -0.04103 -1.15760 D20 -1.02121 0.00001 0.00000 0.02410 0.02444 -0.99677 D21 1.21130 -0.00065 0.00000 0.01832 0.01817 1.22947 D22 -2.96303 -0.00095 0.00000 0.00532 0.00556 -2.95746 D23 1.07503 0.00125 0.00000 0.04759 0.04740 1.12243 D24 -2.97565 0.00059 0.00000 0.04182 0.04113 -2.93452 D25 -0.86678 0.00029 0.00000 0.02881 0.02852 -0.83827 D26 -3.13726 0.00061 0.00000 0.00994 0.01041 -3.12685 D27 -0.90475 -0.00005 0.00000 0.00416 0.00414 -0.90061 D28 1.20411 -0.00035 0.00000 -0.00885 -0.00848 1.19563 D29 0.53830 0.00080 0.00000 0.06808 0.06788 0.60618 D30 -2.72418 -0.00039 0.00000 0.01275 0.01263 -2.71154 D31 -2.95605 0.00067 0.00000 0.01558 0.01572 -2.94033 D32 0.06465 -0.00052 0.00000 -0.03974 -0.03953 0.02513 D33 -1.22093 -0.00014 0.00000 0.03496 0.03510 -1.18582 D34 1.79978 -0.00133 0.00000 -0.02036 -0.02014 1.77964 D35 -0.49814 0.00066 0.00000 -0.06488 -0.06470 -0.56284 D36 -2.66284 0.00040 0.00000 -0.05601 -0.05583 -2.71866 D37 1.60805 0.00033 0.00000 -0.05654 -0.05642 1.55164 D38 2.97973 0.00050 0.00000 -0.01334 -0.01325 2.96648 D39 0.81503 0.00025 0.00000 -0.00447 -0.00438 0.81065 D40 -1.19727 0.00018 0.00000 -0.00500 -0.00497 -1.20223 D41 1.18979 0.00058 0.00000 -0.02062 -0.02075 1.16904 D42 -0.97491 0.00033 0.00000 -0.01175 -0.01188 -0.98679 D43 -2.98720 0.00025 0.00000 -0.01228 -0.01247 -2.99968 D44 -1.17723 -0.00097 0.00000 0.01494 0.01492 -1.16231 D45 1.05392 -0.00151 0.00000 0.00925 0.00909 1.06301 D46 3.00350 -0.00105 0.00000 0.01272 0.01273 3.01624 D47 2.99274 -0.00034 0.00000 0.02157 0.02149 3.01423 D48 -1.05930 -0.00088 0.00000 0.01588 0.01565 -1.04364 D49 0.89029 -0.00042 0.00000 0.01935 0.01930 0.90958 D50 0.93900 -0.00009 0.00000 0.01513 0.01520 0.95421 D51 -3.11304 -0.00063 0.00000 0.00945 0.00937 -3.10366 D52 -1.16345 -0.00017 0.00000 0.01292 0.01302 -1.15043 D53 -0.05085 0.00046 0.00000 0.04737 0.04738 -0.00347 D54 2.11287 0.00051 0.00000 0.04190 0.04192 2.15479 D55 -2.14224 0.00062 0.00000 0.04259 0.04265 -2.09959 D56 -2.22179 0.00012 0.00000 0.05274 0.05276 -2.16902 D57 -0.05806 0.00016 0.00000 0.04727 0.04730 -0.01076 D58 1.97001 0.00027 0.00000 0.04796 0.04804 2.01805 D59 2.02980 0.00026 0.00000 0.05220 0.05215 2.08195 D60 -2.08967 0.00030 0.00000 0.04673 0.04669 -2.04298 D61 -0.06159 0.00042 0.00000 0.04743 0.04743 -0.01416 D62 -0.01282 -0.00117 0.00000 -0.03362 -0.03372 -0.04654 D63 -1.74435 -0.00070 0.00000 -0.06920 -0.06903 -1.81338 D64 1.83633 -0.00056 0.00000 0.02156 0.02148 1.85780 D65 1.76467 -0.00115 0.00000 -0.03708 -0.03724 1.72743 D66 0.03314 -0.00067 0.00000 -0.07266 -0.07255 -0.03941 D67 -2.66937 -0.00054 0.00000 0.01810 0.01795 -2.65141 D68 -1.88107 0.00001 0.00000 -0.03974 -0.03978 -1.92085 D69 2.67059 0.00049 0.00000 -0.07532 -0.07510 2.59549 D70 -0.03192 0.00063 0.00000 0.01544 0.01541 -0.01651 D71 1.19131 0.00034 0.00000 0.01518 0.01536 1.20668 D72 -1.95963 0.00078 0.00000 0.01784 0.01807 -1.94156 D73 -0.46402 0.00035 0.00000 0.00293 0.00291 -0.46110 D74 2.66822 0.00079 0.00000 0.00559 0.00562 2.67384 D75 -3.13816 -0.00047 0.00000 0.00736 0.00724 -3.13092 D76 -0.00592 -0.00003 0.00000 0.01002 0.00994 0.00403 D77 -1.14852 -0.00046 0.00000 -0.00058 -0.00035 -1.14887 D78 2.01337 -0.00172 0.00000 -0.00989 -0.00965 2.00372 D79 -3.10181 0.00016 0.00000 -0.02707 -0.02688 -3.12869 D80 0.06008 -0.00110 0.00000 -0.03637 -0.03618 0.02390 D81 0.44646 0.00038 0.00000 0.05664 0.05625 0.50271 D82 -2.67484 -0.00087 0.00000 0.04733 0.04695 -2.62789 D83 -0.06351 0.00110 0.00000 0.04216 0.04211 -0.02140 D84 3.09420 0.00008 0.00000 0.03459 0.03464 3.12884 D85 0.04345 -0.00062 0.00000 -0.03244 -0.03241 0.01104 D86 -3.10552 -0.00028 0.00000 -0.03033 -0.03027 -3.13579 Item Value Threshold Converged? Maximum Force 0.016285 0.000450 NO RMS Force 0.001609 0.000300 NO Maximum Displacement 0.100380 0.001800 NO RMS Displacement 0.021321 0.001200 NO Predicted change in Energy=-6.032451D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260586 0.691652 -0.737855 2 6 0 -1.363765 1.354315 0.067411 3 6 0 -1.361203 -1.352838 0.137239 4 6 0 -2.276597 -0.707463 -0.696225 5 1 0 -2.841361 1.230607 -1.500748 6 1 0 -2.873944 -1.277289 -1.421488 7 6 0 -0.982894 0.794386 1.397036 8 1 0 0.018907 1.194089 1.712789 9 1 0 -1.728893 1.179083 2.147934 10 6 0 -0.979105 -0.726834 1.434786 11 1 0 0.031025 -1.097759 1.759773 12 1 0 -1.710351 -1.083752 2.212400 13 1 0 -1.208703 -2.441967 0.061698 14 1 0 -1.182406 2.435354 -0.050703 15 6 0 0.337153 -0.752429 -1.054593 16 1 0 -0.028384 -1.383518 -1.869430 17 6 0 0.359755 0.654722 -1.046807 18 1 0 0.048099 1.308745 -1.865372 19 6 0 1.486469 1.061168 -0.161122 20 8 0 1.950655 2.126773 0.211534 21 6 0 1.459969 -1.217292 -0.195641 22 8 0 1.899633 -2.306492 0.135208 23 8 0 2.135038 -0.092904 0.318114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375450 0.000000 3 C 2.398878 2.708055 0.000000 4 C 1.399826 2.380616 1.396108 0.000000 5 H 1.099900 2.158175 3.398243 2.173093 0.000000 6 H 2.172623 3.379764 2.173412 1.098877 2.509360 7 C 2.490142 1.492141 2.518090 2.882873 3.470064 8 H 3.384403 2.155162 3.297560 3.832570 4.302243 9 H 2.974570 2.119576 3.254031 3.456629 3.814856 10 C 2.893900 2.519694 1.490473 2.495009 3.989603 11 H 3.832964 3.289710 2.153133 3.392547 4.929796 12 H 3.486949 3.265772 2.121463 2.987026 4.519171 13 H 3.400780 3.799452 1.102345 2.173327 4.312147 14 H 2.162208 1.102491 3.797063 3.389875 2.511211 15 C 2.988969 2.930936 2.159946 2.638587 3.772856 16 H 3.251079 3.609754 2.409163 2.624485 3.857773 17 C 2.638750 2.168279 2.897232 2.988111 3.284030 18 H 2.642371 2.393969 3.616713 3.291841 2.913424 19 C 3.809145 2.874369 3.745088 4.192262 4.533589 20 O 4.549227 3.406295 4.804334 5.169776 5.167054 21 C 4.216703 3.828294 2.843975 3.804266 5.118296 22 O 5.201781 4.904679 3.397427 4.548524 6.137137 23 O 4.588257 3.794591 3.720732 4.568270 5.461180 6 7 8 9 10 6 H 0.000000 7 C 3.976428 0.000000 8 H 4.929502 1.123863 0.000000 9 H 4.481705 1.126213 1.801216 0.000000 10 C 3.471558 1.521692 2.182489 2.168705 0.000000 11 H 4.311786 2.177113 2.292362 2.903789 1.124083 12 H 3.820542 2.172881 2.903189 2.263829 1.125520 13 H 2.515819 3.508289 4.177802 4.211292 2.209020 14 H 4.303960 2.197392 2.468561 2.590535 3.499634 15 C 3.274330 3.185223 3.398326 4.272642 2.816061 16 H 2.882560 4.040316 4.413455 5.059434 3.500421 17 C 3.785481 2.791877 2.832396 3.852762 3.139991 18 H 3.927206 3.459887 3.580117 4.391030 4.011206 19 C 5.105890 2.932027 2.383894 3.960328 3.438448 20 O 6.126268 3.433131 2.618267 4.264603 4.268830 21 C 4.504343 3.542746 3.396105 4.626424 2.974546 22 O 5.125388 4.417762 4.275508 5.419087 3.531481 23 O 5.433128 3.416556 2.842443 4.460511 3.368487 11 12 13 14 15 11 H 0.000000 12 H 1.799294 0.000000 13 H 2.495452 2.592666 0.000000 14 H 4.151280 4.217163 4.878686 0.000000 15 C 2.851951 3.869792 2.547609 3.671351 0.000000 16 H 3.640920 4.424953 2.498544 4.384440 1.093549 17 C 3.325078 4.234390 3.643943 2.557564 1.407354 18 H 4.351233 5.044246 4.400113 2.465038 2.233686 19 C 3.235602 4.522604 4.425557 3.003910 2.325587 20 O 4.059512 5.264400 5.556742 3.159124 3.535007 21 C 2.424833 3.983394 2.947518 4.510540 1.488157 22 O 2.755349 4.340715 3.112155 5.658501 2.504413 23 O 2.741348 4.399672 4.094441 4.187308 2.356202 16 17 18 19 20 16 H 0.000000 17 C 2.231990 0.000000 18 H 2.693352 1.093127 0.000000 19 C 3.345084 1.489671 2.243807 0.000000 20 O 4.535322 2.506256 2.932989 1.220596 0.000000 21 C 2.245973 2.332249 3.340994 2.278875 3.404311 22 O 2.930478 3.540787 4.527741 3.405826 4.434216 23 O 3.336379 2.360843 3.329797 1.407903 2.229871 21 22 23 21 C 0.000000 22 O 1.220296 0.000000 23 O 1.408513 2.233572 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 2.349098 -0.585735 -0.696468 2 6 0 1.465624 -1.314214 0.065539 3 6 0 1.314825 1.386528 0.195201 4 6 0 2.288299 0.810858 -0.623378 5 1 0 2.980731 -1.074675 -1.452615 6 1 0 2.875485 1.428798 -1.316843 7 6 0 1.015393 -0.807169 1.394705 8 1 0 0.027617 -1.267083 1.670107 9 1 0 1.758226 -1.169329 2.159815 10 6 0 0.928354 0.710358 1.466005 11 1 0 -0.109614 1.019097 1.767444 12 1 0 1.615627 1.087129 2.273778 13 1 0 1.106083 2.467473 0.139081 14 1 0 1.346513 -2.400263 -0.082095 15 6 0 -0.312148 0.725008 -1.062064 16 1 0 0.043048 1.393886 -1.850916 17 6 0 -0.258974 -0.681134 -1.086158 18 1 0 0.111933 -1.297962 -1.908884 19 6 0 -1.388147 -1.167996 -0.245291 20 8 0 -1.805090 -2.265385 0.089000 21 6 0 -1.483667 1.108815 -0.228488 22 8 0 -1.991211 2.164861 0.112523 23 8 0 -2.112147 -0.061850 0.238915 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2292462 0.8723196 0.6685821 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2791047857 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003334 0.002989 -0.000957 Ang= -0.52 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) = -0.496593192526E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012447551 -0.010522304 -0.009210301 2 6 0.014415281 0.010280507 0.014280577 3 6 -0.002940328 0.001284728 -0.000165004 4 6 0.001858029 -0.001601762 0.000176308 5 1 -0.000365016 -0.000377268 -0.000462294 6 1 -0.000071549 -0.000166222 -0.000294547 7 6 -0.002212054 -0.000067623 0.000305061 8 1 -0.000385379 -0.000182620 0.000477000 9 1 0.000154042 0.000091717 0.000070576 10 6 0.001148269 -0.000410136 -0.000372085 11 1 0.000059725 -0.000217158 0.000120156 12 1 -0.000356931 0.000195256 -0.000107318 13 1 -0.000352392 0.000083576 0.000404582 14 1 -0.000593000 0.000728485 -0.000517455 15 6 -0.001605595 -0.002189839 -0.002717579 16 1 0.000484069 0.000137284 -0.000100950 17 6 0.003331803 0.002007544 -0.002683207 18 1 -0.000143477 -0.000222468 -0.000210869 19 6 0.000483300 0.001537175 -0.001064211 20 8 -0.000295170 0.000455795 -0.000399894 21 6 -0.000478142 0.000031974 0.000527962 22 8 -0.000211371 0.000046327 -0.000255340 23 8 0.000523436 -0.000922967 0.002198831 ------------------------------------------------------------------- Cartesian Forces: Max 0.014415281 RMS 0.003694644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017631462 RMS 0.001612890 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 --- -0.07304 -0.00656 0.00151 0.00563 0.01043 Eigenvalues --- 0.01176 0.01276 0.01375 0.01723 0.01898 Eigenvalues --- 0.02078 0.02227 0.02716 0.02844 0.03155 Eigenvalues --- 0.03230 0.03329 0.03500 0.03697 0.03923 Eigenvalues --- 0.04036 0.04201 0.04366 0.04564 0.05360 Eigenvalues --- 0.06332 0.06749 0.06871 0.07401 0.08189 Eigenvalues --- 0.08316 0.08361 0.09886 0.10082 0.10148 Eigenvalues --- 0.10896 0.12926 0.13535 0.16495 0.28116 Eigenvalues --- 0.28977 0.30148 0.31208 0.32156 0.32280 Eigenvalues --- 0.32450 0.32686 0.32847 0.34596 0.34885 Eigenvalues --- 0.36199 0.36474 0.36637 0.38435 0.39939 Eigenvalues --- 0.40862 0.42704 0.49874 0.56889 0.67204 Eigenvalues --- 0.90290 1.14487 1.16809 Eigenvectors required to have negative eigenvalues: R6 R10 D69 R1 D67 1 -0.56898 -0.53584 -0.15059 0.15023 0.14320 D82 D4 D30 D74 D1 1 0.14226 -0.14084 0.13777 -0.12985 -0.11750 RFO step: Lambda0=9.647407029D-08 Lambda=-7.40584515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05850069 RMS(Int)= 0.00219683 Iteration 2 RMS(Cart)= 0.00250036 RMS(Int)= 0.00077691 Iteration 3 RMS(Cart)= 0.00000382 RMS(Int)= 0.00077690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59922 0.01763 0.00000 0.10446 0.10403 2.70326 R2 2.64529 -0.00154 0.00000 -0.00863 -0.01008 2.63520 R3 2.07851 0.00033 0.00000 -0.00269 -0.00269 2.07582 R4 2.81974 -0.00037 0.00000 -0.01928 -0.01856 2.80118 R5 2.08341 0.00067 0.00000 -0.00250 -0.00250 2.08091 R6 4.09745 0.00252 0.00000 0.08395 0.08419 4.18164 R7 2.63826 -0.00171 0.00000 0.00357 0.00265 2.64091 R8 2.81659 0.00117 0.00000 -0.00284 -0.00304 2.81354 R9 2.08313 -0.00016 0.00000 0.00133 0.00133 2.08446 R10 4.08171 0.00203 0.00000 -0.03564 -0.03541 4.04630 R11 2.07658 0.00032 0.00000 0.00147 0.00147 2.07805 R12 2.12379 -0.00027 0.00000 0.00142 0.00142 2.12522 R13 2.12823 -0.00002 0.00000 -0.00031 -0.00031 2.12792 R14 2.87558 0.00110 0.00000 0.00032 0.00099 2.87657 R15 2.12421 0.00016 0.00000 -0.00035 -0.00035 2.12386 R16 2.12693 0.00010 0.00000 0.00268 0.00268 2.12960 R17 2.06651 -0.00017 0.00000 -0.00603 -0.00603 2.06048 R18 2.65951 0.00262 0.00000 0.00104 0.00248 2.66200 R19 2.81221 0.00047 0.00000 0.00585 0.00576 2.81797 R20 2.06571 0.00007 0.00000 0.00228 0.00228 2.06799 R21 2.81507 0.00003 0.00000 -0.01570 -0.01522 2.79985 R22 2.30659 0.00016 0.00000 0.00037 0.00037 2.30696 R23 2.66055 0.00162 0.00000 0.00117 0.00083 2.66138 R24 2.30603 -0.00019 0.00000 0.00068 0.00068 2.30670 R25 2.66170 0.00116 0.00000 0.00644 0.00572 2.66742 A1 2.06188 -0.00155 0.00000 -0.00546 -0.00584 2.05604 A2 2.11097 0.00135 0.00000 -0.01513 -0.01567 2.09529 A3 2.09942 0.00015 0.00000 0.01178 0.01088 2.11030 A4 2.10288 -0.00194 0.00000 -0.00580 -0.00565 2.09723 A5 2.11407 0.00075 0.00000 -0.01470 -0.01600 2.09807 A6 1.63282 -0.00146 0.00000 -0.00748 -0.00678 1.62603 A7 2.00582 0.00109 0.00000 0.03091 0.03165 2.03747 A8 1.70513 0.00175 0.00000 0.01229 0.01075 1.71588 A9 1.70173 0.00004 0.00000 -0.03380 -0.03334 1.66839 A10 2.08708 0.00140 0.00000 -0.01681 -0.01762 2.06946 A11 2.10194 -0.00127 0.00000 -0.00167 -0.00280 2.09915 A12 1.62847 0.00043 0.00000 -0.01705 -0.01577 1.61270 A13 2.02546 -0.00028 0.00000 -0.00592 -0.00615 2.01931 A14 1.73355 -0.00035 0.00000 0.08196 0.08041 1.81397 A15 1.69920 0.00027 0.00000 -0.00132 -0.00100 1.69820 A16 2.06268 0.00078 0.00000 -0.01282 -0.01358 2.04910 A17 2.10004 -0.00035 0.00000 0.00605 0.00578 2.10582 A18 2.10683 -0.00036 0.00000 -0.00175 -0.00214 2.10469 A19 1.92242 0.00011 0.00000 0.00047 0.00094 1.92336 A20 1.87221 0.00063 0.00000 0.01781 0.01846 1.89067 A21 1.98000 -0.00070 0.00000 -0.00514 -0.00707 1.97293 A22 1.85630 -0.00029 0.00000 -0.01221 -0.01250 1.84380 A23 1.92448 0.00013 0.00000 -0.00565 -0.00534 1.91913 A24 1.90349 0.00016 0.00000 0.00492 0.00571 1.90920 A25 1.97974 0.00174 0.00000 0.00850 0.00535 1.98509 A26 1.92141 -0.00002 0.00000 0.01117 0.01223 1.93364 A27 1.87729 -0.00111 0.00000 -0.01349 -0.01268 1.86461 A28 1.91696 -0.00090 0.00000 -0.00062 -0.00014 1.91682 A29 1.90979 -0.00013 0.00000 -0.00684 -0.00560 1.90419 A30 1.85401 0.00034 0.00000 0.00036 -0.00006 1.85395 A31 1.55870 -0.00062 0.00000 0.00790 0.00783 1.56653 A32 1.86242 0.00096 0.00000 0.04314 0.04034 1.90276 A33 1.75986 -0.00018 0.00000 -0.09238 -0.09128 1.66859 A34 2.19754 0.00081 0.00000 0.02516 0.02519 2.22273 A35 2.09672 0.00040 0.00000 0.02237 0.02144 2.11816 A36 1.87237 -0.00122 0.00000 -0.02884 -0.02859 1.84377 A37 1.88881 -0.00089 0.00000 -0.04970 -0.04915 1.83966 A38 1.53592 0.00152 0.00000 0.12294 0.12377 1.65970 A39 1.77997 -0.00122 0.00000 -0.02546 -0.02538 1.75459 A40 2.20123 -0.00043 0.00000 -0.03289 -0.03211 2.16913 A41 1.86318 0.00087 0.00000 0.02702 0.02536 1.88855 A42 2.09164 -0.00028 0.00000 -0.02762 -0.02865 2.06299 A43 2.35654 -0.00059 0.00000 -0.01579 -0.01608 2.34047 A44 1.90408 -0.00029 0.00000 -0.00584 -0.00574 1.89834 A45 2.02252 0.00089 0.00000 0.02193 0.02160 2.04412 A46 2.35625 -0.00077 0.00000 -0.01457 -0.01429 2.34196 A47 1.89947 0.00093 0.00000 0.01719 0.01652 1.91599 A48 2.02745 -0.00016 0.00000 -0.00253 -0.00226 2.02520 A49 1.88537 -0.00027 0.00000 -0.00811 -0.00937 1.87601 D1 -0.57457 -0.00046 0.00000 0.00094 0.00134 -0.57323 D2 2.95200 -0.00038 0.00000 -0.03754 -0.03704 2.91495 D3 1.18971 0.00036 0.00000 0.00976 0.00881 1.19853 D4 2.72485 -0.00013 0.00000 0.06306 0.06300 2.78785 D5 -0.03177 -0.00005 0.00000 0.02459 0.02463 -0.00715 D6 -1.79405 0.00069 0.00000 0.07188 0.07048 -1.72357 D7 -0.02492 0.00057 0.00000 -0.00766 -0.00790 -0.03282 D8 -2.99109 0.00016 0.00000 0.04688 0.04689 -2.94420 D9 2.95993 0.00036 0.00000 -0.07187 -0.07263 2.88730 D10 -0.00624 -0.00006 0.00000 -0.01733 -0.01784 -0.02408 D11 2.73260 -0.00050 0.00000 -0.07169 -0.07188 2.66072 D12 -1.53727 -0.00043 0.00000 -0.07605 -0.07596 -1.61323 D13 0.56594 -0.00023 0.00000 -0.06083 -0.06044 0.50550 D14 -0.77134 -0.00059 0.00000 -0.04450 -0.04446 -0.81580 D15 1.24197 -0.00052 0.00000 -0.04886 -0.04854 1.19343 D16 -2.93801 -0.00032 0.00000 -0.03364 -0.03302 -2.97103 D17 1.00907 0.00059 0.00000 -0.06911 -0.06915 0.93992 D18 3.02238 0.00066 0.00000 -0.07347 -0.07323 2.94915 D19 -1.15760 0.00086 0.00000 -0.05824 -0.05771 -1.21531 D20 -0.99677 0.00082 0.00000 0.05348 0.05263 -0.94414 D21 1.22947 0.00077 0.00000 0.05554 0.05468 1.28415 D22 -2.95746 0.00072 0.00000 0.05279 0.05182 -2.90564 D23 1.12243 -0.00117 0.00000 0.04800 0.04716 1.16959 D24 -2.93452 -0.00123 0.00000 0.05006 0.04921 -2.88531 D25 -0.83827 -0.00128 0.00000 0.04731 0.04635 -0.79192 D26 -3.12685 0.00033 0.00000 0.07520 0.07467 -3.05218 D27 -0.90061 0.00028 0.00000 0.07726 0.07672 -0.82389 D28 1.19563 0.00023 0.00000 0.07451 0.07387 1.26950 D29 0.60618 -0.00026 0.00000 0.06850 0.06762 0.67380 D30 -2.71154 0.00016 0.00000 0.01455 0.01369 -2.69785 D31 -2.94033 -0.00073 0.00000 -0.00149 -0.00184 -2.94217 D32 0.02513 -0.00031 0.00000 -0.05545 -0.05576 -0.03063 D33 -1.18582 -0.00036 0.00000 -0.01369 -0.01297 -1.19880 D34 1.77964 0.00006 0.00000 -0.06765 -0.06690 1.71274 D35 -0.56284 -0.00093 0.00000 -0.13141 -0.13158 -0.69442 D36 -2.71866 -0.00100 0.00000 -0.14527 -0.14487 -2.86353 D37 1.55164 -0.00077 0.00000 -0.14406 -0.14406 1.40757 D38 2.96648 -0.00023 0.00000 -0.06550 -0.06616 2.90032 D39 0.81065 -0.00030 0.00000 -0.07936 -0.07945 0.73121 D40 -1.20223 -0.00008 0.00000 -0.07815 -0.07864 -1.28087 D41 1.16904 -0.00028 0.00000 -0.10653 -0.10736 1.06168 D42 -0.98679 -0.00034 0.00000 -0.12039 -0.12065 -1.10744 D43 -2.99968 -0.00012 0.00000 -0.11919 -0.11984 -3.11952 D44 -1.16231 0.00128 0.00000 0.04628 0.04688 -1.11542 D45 1.06301 0.00212 0.00000 0.08530 0.08725 1.15025 D46 3.01624 0.00102 0.00000 0.03085 0.03092 3.04715 D47 3.01423 -0.00019 0.00000 0.05388 0.05500 3.06923 D48 -1.04364 0.00065 0.00000 0.09289 0.09536 -0.94828 D49 0.90958 -0.00045 0.00000 0.03845 0.03903 0.94862 D50 0.95421 0.00011 0.00000 0.04122 0.04106 0.99527 D51 -3.10366 0.00095 0.00000 0.08023 0.08142 -3.02224 D52 -1.15043 -0.00015 0.00000 0.02578 0.02509 -1.12534 D53 -0.00347 -0.00095 0.00000 0.10715 0.10693 0.10346 D54 2.15479 -0.00041 0.00000 0.12741 0.12683 2.28162 D55 -2.09959 -0.00059 0.00000 0.12356 0.12348 -1.97611 D56 -2.16902 -0.00067 0.00000 0.11470 0.11493 -2.05409 D57 -0.01076 -0.00013 0.00000 0.13496 0.13483 0.12407 D58 2.01805 -0.00031 0.00000 0.13110 0.13148 2.14953 D59 2.08195 -0.00049 0.00000 0.12979 0.12974 2.21168 D60 -2.04298 0.00005 0.00000 0.15005 0.14964 -1.89334 D61 -0.01416 -0.00013 0.00000 0.14620 0.14628 0.13212 D62 -0.04654 0.00123 0.00000 -0.05894 -0.05887 -0.10541 D63 -1.81338 0.00013 0.00000 -0.16617 -0.16677 -1.98015 D64 1.85780 -0.00016 0.00000 -0.09719 -0.09799 1.75981 D65 1.72743 0.00155 0.00000 -0.00252 -0.00168 1.72575 D66 -0.03941 0.00046 0.00000 -0.10974 -0.10958 -0.14899 D67 -2.65141 0.00017 0.00000 -0.04077 -0.04080 -2.69222 D68 -1.92085 0.00153 0.00000 0.03878 0.03945 -1.88140 D69 2.59549 0.00044 0.00000 -0.06845 -0.06844 2.52705 D70 -0.01651 0.00015 0.00000 0.00053 0.00033 -0.01618 D71 1.20668 -0.00049 0.00000 0.02757 0.02649 1.23317 D72 -1.94156 -0.00049 0.00000 0.04501 0.04408 -1.89749 D73 -0.46110 0.00025 0.00000 0.06825 0.06867 -0.39243 D74 2.67384 0.00025 0.00000 0.08570 0.08626 2.76010 D75 -3.13092 0.00009 0.00000 0.02762 0.02804 -3.10288 D76 0.00403 0.00009 0.00000 0.04506 0.04562 0.04965 D77 -1.14887 -0.00084 0.00000 -0.06449 -0.06489 -1.21376 D78 2.00372 -0.00154 0.00000 -0.10190 -0.10217 1.90155 D79 -3.12869 0.00035 0.00000 -0.00864 -0.00870 -3.13739 D80 0.02390 -0.00035 0.00000 -0.04605 -0.04599 -0.02209 D81 0.50271 0.00017 0.00000 0.05853 0.05789 0.56059 D82 -2.62789 -0.00053 0.00000 0.02112 0.02060 -2.60729 D83 -0.02140 0.00042 0.00000 0.07492 0.07425 0.05285 D84 3.12884 -0.00012 0.00000 0.04575 0.04440 -3.10995 D85 0.01104 -0.00032 0.00000 -0.07416 -0.07476 -0.06371 D86 -3.13579 -0.00033 0.00000 -0.06049 -0.06079 3.08660 Item Value Threshold Converged? Maximum Force 0.017631 0.000450 NO RMS Force 0.001613 0.000300 NO Maximum Displacement 0.246330 0.001800 NO RMS Displacement 0.058166 0.001200 NO Predicted change in Energy=-4.356741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289419 0.640804 -0.722346 2 6 0 -1.363764 1.353557 0.103174 3 6 0 -1.302338 -1.350808 0.144118 4 6 0 -2.262123 -0.752678 -0.676913 5 1 0 -2.843787 1.168971 -1.509983 6 1 0 -2.814949 -1.348731 -1.417419 7 6 0 -0.956492 0.798844 1.416069 8 1 0 0.072245 1.162191 1.688911 9 1 0 -1.644371 1.214410 2.204807 10 6 0 -0.998717 -0.722174 1.459165 11 1 0 -0.033845 -1.118587 1.877523 12 1 0 -1.808509 -1.048591 2.171677 13 1 0 -1.110503 -2.434943 0.076548 14 1 0 -1.198809 2.431177 -0.052057 15 6 0 0.305626 -0.710901 -1.116734 16 1 0 -0.087320 -1.329631 -1.923979 17 6 0 0.386791 0.694929 -1.079358 18 1 0 0.178452 1.347292 -1.932926 19 6 0 1.489148 1.070771 -0.163533 20 8 0 1.957511 2.134227 0.210672 21 6 0 1.394737 -1.200369 -0.223453 22 8 0 1.806246 -2.306254 0.089082 23 8 0 2.052701 -0.103147 0.372891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430503 0.000000 3 C 2.385710 2.705373 0.000000 4 C 1.394490 2.419052 1.397512 0.000000 5 H 1.098478 2.197002 3.385469 2.173723 0.000000 6 H 2.171995 3.423523 2.174028 1.099657 2.519568 7 C 2.524775 1.482319 2.521601 2.914183 3.501522 8 H 3.415181 2.147860 3.254385 3.835768 4.328534 9 H 3.051776 2.124844 3.308137 3.543355 3.903886 10 C 2.877953 2.506119 1.488863 2.481925 3.974487 11 H 3.865539 3.320918 2.160484 3.409436 4.960231 12 H 3.385366 3.201066 2.111525 2.899620 4.420860 13 H 3.389440 3.797050 1.103048 2.173465 4.302273 14 H 2.200943 1.101168 3.788484 3.414383 2.534693 15 C 2.952441 2.921819 2.141209 2.605479 3.688816 16 H 3.189949 3.596965 2.398696 2.572511 3.743329 17 C 2.700461 2.212830 2.921488 3.045369 3.293446 18 H 2.838136 2.554246 3.713030 3.455987 3.056895 19 C 3.843789 2.879272 3.708246 4.202447 4.538381 20 O 4.597526 3.413483 4.772474 5.189156 5.190842 21 C 4.148713 3.773401 2.726160 3.711964 5.023347 22 O 5.110581 4.841837 3.252568 4.421761 6.021379 23 O 4.539496 3.723838 3.586821 4.487949 5.398064 6 7 8 9 10 6 H 0.000000 7 C 4.011807 0.000000 8 H 4.928479 1.124617 0.000000 9 H 4.589169 1.126047 1.793222 0.000000 10 C 3.459192 1.522214 2.179581 2.173295 0.000000 11 H 4.317887 2.177328 2.291020 2.853731 1.123897 12 H 3.739601 2.170229 2.942423 2.269188 1.126936 13 H 2.513351 3.503628 4.115577 4.258202 2.204020 14 H 4.331724 2.208760 2.501374 2.602399 3.502492 15 C 3.199254 3.207391 3.381505 4.306035 2.887332 16 H 2.774334 4.054847 4.391766 5.093469 3.556024 17 C 3.813394 2.835906 2.824993 3.896309 3.220546 18 H 4.061371 3.578360 3.628119 4.523403 4.144236 19 C 5.094259 2.924079 2.333992 3.930471 3.469477 20 O 6.128463 3.424565 2.585397 4.218553 4.296166 21 C 4.378244 3.494733 3.314786 4.578622 2.964539 22 O 4.953972 4.362940 4.194797 5.364525 3.500607 23 O 5.333921 3.310144 2.693547 4.331307 3.297626 11 12 13 14 15 11 H 0.000000 12 H 1.800238 0.000000 13 H 2.476993 2.607441 0.000000 14 H 4.204907 4.174388 4.868620 0.000000 15 C 3.040892 3.923932 2.530151 3.642734 0.000000 16 H 3.807731 4.451502 2.504142 4.345478 1.090357 17 C 3.494127 4.292836 3.657063 2.565937 1.408667 18 H 4.543694 5.151314 4.472661 2.570860 2.217770 19 C 3.358378 4.562833 4.371025 3.014671 2.341724 20 O 4.162294 5.306485 5.505271 3.181126 3.547602 21 C 2.541975 4.002558 2.808985 4.465868 1.491205 22 O 2.827545 4.357221 2.919613 5.611909 2.500201 23 O 2.765630 4.363306 3.940933 4.144357 2.374999 16 17 18 19 20 16 H 0.000000 17 C 2.244329 0.000000 18 H 2.690099 1.094331 0.000000 19 C 3.368435 1.481616 2.219267 0.000000 20 O 4.553722 2.490565 2.894708 1.220791 0.000000 21 C 2.259423 2.310992 3.300337 2.273891 3.409503 22 O 2.931177 3.519546 4.481811 3.401274 4.444720 23 O 3.370396 2.349726 3.306567 1.408342 2.245266 21 22 23 21 C 0.000000 22 O 1.220656 0.000000 23 O 1.411538 2.234943 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 2.326287 -0.639432 -0.708219 2 6 0 1.385614 -1.384732 0.070241 3 6 0 1.310542 1.316201 0.205770 4 6 0 2.291410 0.751432 -0.613971 5 1 0 2.900762 -1.137053 -1.501318 6 1 0 2.857985 1.375626 -1.320102 7 6 0 0.946224 -0.878706 1.392415 8 1 0 -0.086683 -1.255551 1.628752 9 1 0 1.618086 -1.319400 2.181320 10 6 0 0.980301 0.639967 1.490434 11 1 0 0.004381 1.017463 1.900583 12 1 0 1.772268 0.943970 2.232293 13 1 0 1.115176 2.401297 0.172395 14 1 0 1.229280 -2.456778 -0.126858 15 6 0 -0.265540 0.715313 -1.113197 16 1 0 0.142596 1.363920 -1.888834 17 6 0 -0.340905 -0.691263 -1.127611 18 1 0 -0.110294 -1.312005 -1.998851 19 6 0 -1.461856 -1.103773 -0.250977 20 8 0 -1.933527 -2.181698 0.074501 21 6 0 -1.376816 1.168412 -0.228065 22 8 0 -1.800475 2.260854 0.114110 23 8 0 -2.042889 0.048094 0.313851 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2128346 0.8870180 0.6811203 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7821952937 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999668 -0.004059 -0.002700 0.025287 Ang= -2.95 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) = -0.460908553774E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023936049 0.015443112 0.018364740 2 6 -0.014908815 -0.016883381 -0.028600160 3 6 -0.001512609 -0.003018776 0.002114258 4 6 0.002783563 0.007738010 -0.004746626 5 1 -0.001608885 0.000321209 0.002470802 6 1 -0.001423382 0.000239950 0.000953399 7 6 -0.001203696 -0.001399366 0.001113354 8 1 -0.000221213 0.000349553 0.000873284 9 1 -0.000885469 -0.000355461 -0.000554901 10 6 0.001811690 -0.000065401 0.002396910 11 1 0.000592187 0.000006492 -0.001594076 12 1 0.000176259 0.000102980 0.000102938 13 1 0.000352603 -0.000091502 -0.000084029 14 1 -0.001704992 -0.000624219 0.000160857 15 6 0.004977509 -0.003279985 0.011503699 16 1 0.002224266 0.000435660 -0.002565336 17 6 -0.009758750 0.006619087 -0.008308753 18 1 -0.006259810 0.001434350 0.002862827 19 6 -0.001656298 0.000023113 0.002759437 20 8 0.002469466 -0.001248175 0.000766896 21 6 -0.000069367 -0.004410540 0.001847633 22 8 0.000745886 -0.000271804 0.000555550 23 8 0.001143810 -0.001064906 -0.002392703 ------------------------------------------------------------------- Cartesian Forces: Max 0.028600160 RMS 0.006704657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032289499 RMS 0.003138577 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 --- -0.07303 -0.00112 0.00170 0.00728 0.01134 Eigenvalues --- 0.01176 0.01372 0.01513 0.01718 0.01950 Eigenvalues --- 0.02178 0.02228 0.02709 0.02832 0.03149 Eigenvalues --- 0.03227 0.03316 0.03488 0.03712 0.03920 Eigenvalues --- 0.04045 0.04192 0.04379 0.04570 0.05371 Eigenvalues --- 0.06321 0.06742 0.06868 0.07419 0.08137 Eigenvalues --- 0.08243 0.08305 0.09611 0.09980 0.10075 Eigenvalues --- 0.11128 0.12887 0.13466 0.16351 0.27965 Eigenvalues --- 0.29070 0.30183 0.31277 0.32157 0.32285 Eigenvalues --- 0.32558 0.32710 0.33004 0.34583 0.35341 Eigenvalues --- 0.36291 0.36459 0.36548 0.38778 0.40325 Eigenvalues --- 0.40836 0.43185 0.49831 0.56776 0.67350 Eigenvalues --- 0.90381 1.14469 1.16813 Eigenvectors required to have negative eigenvalues: R6 R10 R1 D69 D82 1 -0.56518 -0.53898 0.15401 -0.15149 0.14327 D67 D4 D30 D74 D1 1 0.14066 -0.13922 0.13676 -0.12813 -0.11646 RFO step: Lambda0=3.711405719D-05 Lambda=-6.90188948D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06841893 RMS(Int)= 0.00331075 Iteration 2 RMS(Cart)= 0.00378757 RMS(Int)= 0.00070038 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00070036 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70326 -0.03229 0.00000 -0.08729 -0.08790 2.61536 R2 2.63520 -0.00048 0.00000 0.00889 0.00805 2.64326 R3 2.07582 -0.00081 0.00000 0.00416 0.00416 2.07998 R4 2.80118 0.00330 0.00000 0.01516 0.01496 2.81614 R5 2.08091 -0.00089 0.00000 0.00498 0.00498 2.08588 R6 4.18164 -0.00750 0.00000 -0.09557 -0.09562 4.08603 R7 2.64091 0.00222 0.00000 -0.00681 -0.00697 2.63395 R8 2.81354 -0.00168 0.00000 0.00134 0.00188 2.81543 R9 2.08446 0.00016 0.00000 -0.00183 -0.00183 2.08263 R10 4.04630 -0.00248 0.00000 0.11398 0.11430 4.16060 R11 2.07805 -0.00006 0.00000 -0.00035 -0.00035 2.07771 R12 2.12522 0.00012 0.00000 0.00078 0.00078 2.12600 R13 2.12792 0.00002 0.00000 -0.00170 -0.00170 2.12622 R14 2.87657 -0.00145 0.00000 -0.00139 -0.00110 2.87547 R15 2.12386 -0.00009 0.00000 -0.00376 -0.00376 2.12010 R16 2.12960 -0.00009 0.00000 0.00484 0.00484 2.13444 R17 2.06048 0.00085 0.00000 0.00670 0.00670 2.06718 R18 2.66200 0.00332 0.00000 0.00979 0.01087 2.67287 R19 2.81797 0.00102 0.00000 -0.01657 -0.01661 2.80136 R20 2.06799 -0.00019 0.00000 -0.00550 -0.00550 2.06249 R21 2.79985 0.00385 0.00000 0.02725 0.02765 2.82750 R22 2.30696 0.00010 0.00000 0.00080 0.00080 2.30776 R23 2.66138 0.00218 0.00000 0.00496 0.00461 2.66599 R24 2.30670 0.00064 0.00000 0.00050 0.00050 2.30720 R25 2.66742 -0.00125 0.00000 -0.01152 -0.01217 2.65525 A1 2.05604 0.00446 0.00000 0.02575 0.02470 2.08074 A2 2.09529 -0.00251 0.00000 0.00281 0.00315 2.09845 A3 2.11030 -0.00160 0.00000 -0.02471 -0.02430 2.08600 A4 2.09723 0.00119 0.00000 0.01405 0.01350 2.11073 A5 2.09807 -0.00116 0.00000 -0.02867 -0.02921 2.06887 A6 1.62603 0.00093 0.00000 0.00706 0.00756 1.63360 A7 2.03747 -0.00045 0.00000 0.00585 0.00680 2.04427 A8 1.71588 0.00001 0.00000 -0.01715 -0.01849 1.69740 A9 1.66839 0.00027 0.00000 0.03531 0.03608 1.70447 A10 2.06946 -0.00275 0.00000 -0.01469 -0.01519 2.05427 A11 2.09915 0.00317 0.00000 0.02558 0.02497 2.12412 A12 1.61270 -0.00257 0.00000 -0.03629 -0.03568 1.57702 A13 2.01931 -0.00005 0.00000 0.00376 0.00438 2.02368 A14 1.81397 0.00265 0.00000 0.01357 0.01234 1.82630 A15 1.69820 -0.00062 0.00000 -0.00716 -0.00654 1.69166 A16 2.04910 -0.00055 0.00000 -0.00684 -0.00787 2.04122 A17 2.10582 -0.00017 0.00000 -0.00121 -0.00174 2.10408 A18 2.10469 0.00099 0.00000 0.02061 0.02045 2.12514 A19 1.92336 0.00010 0.00000 0.00154 0.00253 1.92589 A20 1.89067 -0.00100 0.00000 0.00988 0.01094 1.90161 A21 1.97293 0.00145 0.00000 -0.01178 -0.01510 1.95782 A22 1.84380 0.00027 0.00000 -0.00744 -0.00797 1.83584 A23 1.91913 -0.00045 0.00000 0.00442 0.00541 1.92455 A24 1.90920 -0.00047 0.00000 0.00380 0.00484 1.91405 A25 1.98509 -0.00329 0.00000 0.00536 0.00265 1.98774 A26 1.93364 -0.00002 0.00000 0.00773 0.00833 1.94197 A27 1.86461 0.00146 0.00000 -0.02499 -0.02452 1.84010 A28 1.91682 0.00258 0.00000 0.01933 0.02023 1.93705 A29 1.90419 -0.00047 0.00000 -0.01861 -0.01838 1.88582 A30 1.85395 -0.00013 0.00000 0.00960 0.00943 1.86338 A31 1.56653 0.00235 0.00000 0.01214 0.01147 1.57800 A32 1.90276 -0.00314 0.00000 -0.04206 -0.04341 1.85935 A33 1.66859 0.00033 0.00000 0.02041 0.02145 1.69004 A34 2.22273 -0.00311 0.00000 -0.03342 -0.03314 2.18958 A35 2.11816 -0.00146 0.00000 -0.00821 -0.00862 2.10954 A36 1.84377 0.00461 0.00000 0.04624 0.04650 1.89028 A37 1.83966 0.00157 0.00000 0.04164 0.04185 1.88151 A38 1.65970 -0.00405 0.00000 -0.11994 -0.11879 1.54091 A39 1.75459 0.00272 0.00000 0.02316 0.02394 1.77854 A40 2.16913 0.00239 0.00000 0.04483 0.04516 2.21429 A41 1.88855 -0.00476 0.00000 -0.04364 -0.04447 1.84408 A42 2.06299 0.00263 0.00000 0.03878 0.03747 2.10046 A43 2.34047 0.00275 0.00000 0.04861 0.04791 2.38838 A44 1.89834 0.00071 0.00000 0.00630 0.00676 1.90509 A45 2.04412 -0.00344 0.00000 -0.05393 -0.05457 1.98955 A46 2.34196 0.00227 0.00000 0.01983 0.01965 2.36161 A47 1.91599 -0.00286 0.00000 -0.02457 -0.02472 1.89127 A48 2.02520 0.00059 0.00000 0.00504 0.00487 2.03006 A49 1.87601 0.00238 0.00000 0.01666 0.01632 1.89232 D1 -0.57323 -0.00023 0.00000 -0.01169 -0.01116 -0.58439 D2 2.91495 0.00127 0.00000 0.01629 0.01579 2.93075 D3 1.19853 0.00056 0.00000 -0.02503 -0.02586 1.17266 D4 2.78785 -0.00180 0.00000 -0.02791 -0.02700 2.76085 D5 -0.00715 -0.00031 0.00000 0.00007 -0.00004 -0.00719 D6 -1.72357 -0.00102 0.00000 -0.04125 -0.04170 -1.76528 D7 -0.03282 0.00043 0.00000 0.08195 0.08251 0.04969 D8 -2.94420 -0.00105 0.00000 0.01888 0.02017 -2.92403 D9 2.88730 0.00191 0.00000 0.10203 0.10180 2.98910 D10 -0.02408 0.00043 0.00000 0.03895 0.03946 0.01538 D11 2.66072 0.00148 0.00000 -0.10464 -0.10517 2.55555 D12 -1.61323 0.00130 0.00000 -0.10714 -0.10714 -1.72037 D13 0.50550 0.00094 0.00000 -0.10304 -0.10324 0.40225 D14 -0.81580 -0.00012 0.00000 -0.13843 -0.13873 -0.95454 D15 1.19343 -0.00030 0.00000 -0.14094 -0.14070 1.05273 D16 -2.97103 -0.00066 0.00000 -0.13684 -0.13681 -3.10784 D17 0.93992 0.00009 0.00000 -0.10582 -0.10577 0.83415 D18 2.94915 -0.00009 0.00000 -0.10832 -0.10774 2.84141 D19 -1.21531 -0.00045 0.00000 -0.10423 -0.10385 -1.31916 D20 -0.94414 -0.00238 0.00000 -0.02036 -0.02065 -0.96479 D21 1.28415 -0.00096 0.00000 -0.00808 -0.00831 1.27583 D22 -2.90564 0.00127 0.00000 0.00518 0.00460 -2.90105 D23 1.16959 -0.00097 0.00000 -0.00717 -0.00822 1.16137 D24 -2.88531 0.00045 0.00000 0.00511 0.00412 -2.88119 D25 -0.79192 0.00267 0.00000 0.01836 0.01703 -0.77488 D26 -3.05218 -0.00138 0.00000 0.00330 0.00285 -3.04932 D27 -0.82389 0.00005 0.00000 0.01557 0.01519 -0.80870 D28 1.26950 0.00227 0.00000 0.02883 0.02810 1.29760 D29 0.67380 -0.00049 0.00000 -0.05173 -0.05137 0.62243 D30 -2.69785 0.00083 0.00000 0.00828 0.00865 -2.68920 D31 -2.94217 0.00033 0.00000 -0.01671 -0.01597 -2.95814 D32 -0.03063 0.00165 0.00000 0.04329 0.04405 0.01341 D33 -1.19880 -0.00148 0.00000 -0.04314 -0.04246 -1.24126 D34 1.71274 -0.00016 0.00000 0.01686 0.01756 1.73029 D35 -0.69442 0.00336 0.00000 -0.06259 -0.06229 -0.75671 D36 -2.86353 0.00244 0.00000 -0.09850 -0.09835 -2.96188 D37 1.40757 0.00178 0.00000 -0.09980 -0.09990 1.30767 D38 2.90032 0.00167 0.00000 -0.10219 -0.10159 2.79873 D39 0.73121 0.00075 0.00000 -0.13810 -0.13765 0.59356 D40 -1.28087 0.00009 0.00000 -0.13939 -0.13920 -1.42008 D41 1.06168 0.00092 0.00000 -0.10293 -0.10268 0.95900 D42 -1.10744 0.00000 0.00000 -0.13884 -0.13873 -1.24617 D43 -3.11952 -0.00067 0.00000 -0.14013 -0.14029 3.02338 D44 -1.11542 -0.00257 0.00000 0.00999 0.01025 -1.10518 D45 1.15025 -0.00581 0.00000 -0.03304 -0.03208 1.11817 D46 3.04715 -0.00139 0.00000 0.01577 0.01601 3.06316 D47 3.06923 0.00060 0.00000 0.03408 0.03495 3.10418 D48 -0.94828 -0.00264 0.00000 -0.00895 -0.00738 -0.95566 D49 0.94862 0.00178 0.00000 0.03985 0.04071 0.98933 D50 0.99527 0.00012 0.00000 0.02876 0.02912 1.02439 D51 -3.02224 -0.00312 0.00000 -0.01427 -0.01321 -3.03545 D52 -1.12534 0.00131 0.00000 0.03453 0.03489 -1.09045 D53 0.10346 0.00041 0.00000 0.13387 0.13359 0.23705 D54 2.28162 -0.00003 0.00000 0.16328 0.16318 2.44480 D55 -1.97611 0.00100 0.00000 0.17506 0.17517 -1.80094 D56 -2.05409 -0.00043 0.00000 0.13702 0.13708 -1.91701 D57 0.12407 -0.00087 0.00000 0.16643 0.16668 0.29074 D58 2.14953 0.00016 0.00000 0.17821 0.17867 2.32819 D59 2.21168 -0.00023 0.00000 0.14131 0.14084 2.35253 D60 -1.89334 -0.00068 0.00000 0.17073 0.17044 -1.72290 D61 0.13212 0.00035 0.00000 0.18250 0.18242 0.31454 D62 -0.10541 -0.00027 0.00000 0.03093 0.03070 -0.07471 D63 -1.98015 0.00258 0.00000 0.13222 0.13165 -1.84850 D64 1.75981 0.00161 0.00000 0.05778 0.05671 1.81652 D65 1.72575 -0.00155 0.00000 -0.00816 -0.00725 1.71850 D66 -0.14899 0.00131 0.00000 0.09314 0.09371 -0.05528 D67 -2.69222 0.00033 0.00000 0.01870 0.01877 -2.67345 D68 -1.88140 -0.00141 0.00000 0.00421 0.00494 -1.87646 D69 2.52705 0.00144 0.00000 0.10550 0.10589 2.63294 D70 -0.01618 0.00047 0.00000 0.03107 0.03095 0.01477 D71 1.23317 0.00187 0.00000 0.03429 0.03420 1.26737 D72 -1.89749 0.00116 0.00000 -0.00225 -0.00214 -1.89963 D73 -0.39243 -0.00091 0.00000 0.00850 0.00885 -0.38358 D74 2.76010 -0.00162 0.00000 -0.02805 -0.02749 2.73261 D75 -3.10288 -0.00035 0.00000 0.00661 0.00638 -3.09650 D76 0.04965 -0.00106 0.00000 -0.02994 -0.02996 0.01968 D77 -1.21376 0.00067 0.00000 -0.02906 -0.02987 -1.24363 D78 1.90155 0.00160 0.00000 0.01854 0.01830 1.91985 D79 -3.13739 -0.00068 0.00000 -0.07064 -0.07070 3.07509 D80 -0.02209 0.00025 0.00000 -0.02304 -0.02252 -0.04461 D81 0.56059 -0.00170 0.00000 -0.14462 -0.14529 0.41530 D82 -2.60729 -0.00077 0.00000 -0.09701 -0.09711 -2.70440 D83 0.05285 -0.00080 0.00000 0.00452 0.00486 0.05771 D84 -3.10995 0.00005 0.00000 0.04452 0.04246 -3.06749 D85 -0.06371 0.00126 0.00000 0.01635 0.01576 -0.04795 D86 3.08660 0.00067 0.00000 -0.01296 -0.01290 3.07371 Item Value Threshold Converged? Maximum Force 0.032289 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.320745 0.001800 NO RMS Displacement 0.068407 0.001200 NO Predicted change in Energy=-4.302552D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.263171 0.632033 -0.700970 2 6 0 -1.366667 1.332221 0.087347 3 6 0 -1.316195 -1.373206 0.164420 4 6 0 -2.229094 -0.766296 -0.696406 5 1 0 -2.859716 1.157491 -1.462233 6 1 0 -2.780499 -1.341308 -1.454138 7 6 0 -0.915843 0.790807 1.400523 8 1 0 0.150808 1.087383 1.600499 9 1 0 -1.515060 1.274950 2.220582 10 6 0 -1.066406 -0.721243 1.480562 11 1 0 -0.189544 -1.185139 2.004573 12 1 0 -1.978240 -0.949472 2.106848 13 1 0 -1.100502 -2.452720 0.112351 14 1 0 -1.262292 2.419557 -0.071355 15 6 0 0.350194 -0.707707 -1.111398 16 1 0 -0.027360 -1.318416 -1.936693 17 6 0 0.349265 0.706101 -1.069717 18 1 0 0.022728 1.384315 -1.860032 19 6 0 1.483080 1.084312 -0.169617 20 8 0 2.014795 2.116955 0.207604 21 6 0 1.445407 -1.198432 -0.241194 22 8 0 1.901948 -2.294008 0.045036 23 8 0 2.080875 -0.087822 0.339345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383989 0.000000 3 C 2.380472 2.706995 0.000000 4 C 1.398752 2.400380 1.393824 0.000000 5 H 1.100679 2.158918 3.381255 2.164516 0.000000 6 H 2.174619 3.394533 2.182873 1.099474 2.500068 7 C 2.501355 1.490237 2.524121 2.923408 3.479724 8 H 3.366214 2.156920 3.204516 3.791548 4.295172 9 H 3.083582 2.139157 3.358583 3.631164 3.922375 10 C 2.832434 2.499584 1.489859 2.468413 3.925002 11 H 3.862902 3.376164 2.165843 3.410350 4.963515 12 H 3.235149 3.107818 2.095443 2.820411 4.237291 13 H 3.395437 3.794371 1.102083 2.184453 4.313673 14 H 2.143225 1.103802 3.800466 3.387484 2.465586 15 C 2.965305 2.923338 2.201693 2.613117 3.729018 16 H 3.214049 3.593933 2.465517 2.586654 3.791763 17 C 2.639372 2.162232 2.936046 2.992532 3.264259 18 H 2.671083 2.392784 3.673560 3.324132 2.918592 19 C 3.810681 2.872029 3.739909 4.181207 4.531677 20 O 4.618603 3.473406 4.824788 5.209699 5.241163 21 C 4.161196 3.797355 2.796698 3.727723 5.057213 22 O 5.144556 4.882128 3.349414 4.466447 6.071092 23 O 4.524509 3.737053 3.636330 4.484299 5.404251 6 7 8 9 10 6 H 0.000000 7 C 4.021436 0.000000 8 H 4.880769 1.125030 0.000000 9 H 4.685052 1.125146 1.787401 0.000000 10 C 3.454715 1.521634 2.183375 2.175708 0.000000 11 H 4.324363 2.190148 2.333126 2.802801 1.121907 12 H 3.671209 2.157812 2.989651 2.274978 1.129497 13 H 2.551767 3.494847 4.038897 4.302560 2.207074 14 H 4.284991 2.222449 2.562545 2.574294 3.508766 15 C 3.212501 3.187184 3.258295 4.302580 2.953844 16 H 2.795203 4.046633 4.281511 5.120716 3.621307 17 C 3.759666 2.776646 2.704591 3.824313 3.247362 18 H 3.930885 3.444471 3.475607 4.362128 4.096236 19 C 5.070674 2.882068 2.215461 3.839042 3.533129 20 O 6.141320 3.430796 2.544527 4.149810 4.378309 21 C 4.398856 3.496829 3.208235 4.576279 3.082428 22 O 5.008041 4.392422 4.113363 5.398741 3.653142 23 O 5.331113 3.298242 2.587812 4.280998 3.407194 11 12 13 14 15 11 H 0.000000 12 H 1.807051 0.000000 13 H 2.452980 2.647300 0.000000 14 H 4.295824 4.075230 4.878423 0.000000 15 C 3.198208 3.979593 2.578207 3.669002 0.000000 16 H 3.946853 4.504696 2.576211 4.356258 1.093904 17 C 3.649434 4.271858 3.671139 2.555343 1.414422 18 H 4.645678 5.018622 4.458114 2.433591 2.245939 19 C 3.560223 4.615118 4.389192 3.054440 2.319852 20 O 4.357985 5.380932 5.531372 3.302830 3.534031 21 C 2.777898 4.158924 2.860050 4.522204 1.482416 22 O 3.073062 4.595074 3.007395 5.678350 2.502325 23 O 3.021902 4.510312 3.970570 4.199094 2.341830 16 17 18 19 20 16 H 0.000000 17 C 2.234314 0.000000 18 H 2.704282 1.091420 0.000000 19 C 3.343216 1.496249 2.253914 0.000000 20 O 4.535436 2.529041 2.963142 1.221215 0.000000 21 C 2.249035 2.348451 3.363813 2.284177 3.393732 22 O 2.932791 3.557267 4.548715 3.410949 4.415400 23 O 3.337569 2.369439 3.352673 1.410780 2.209697 21 22 23 21 C 0.000000 22 O 1.220919 0.000000 23 O 1.405098 2.232910 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 2.308815 -0.624982 -0.713747 2 6 0 1.409059 -1.361950 0.036415 3 6 0 1.341000 1.337742 0.223105 4 6 0 2.265992 0.771775 -0.652576 5 1 0 2.915999 -1.115470 -1.489791 6 1 0 2.821155 1.380416 -1.380720 7 6 0 0.942117 -0.877182 1.365990 8 1 0 -0.124563 -1.187874 1.543070 9 1 0 1.536328 -1.390873 2.171587 10 6 0 1.082480 0.631196 1.509044 11 1 0 0.197690 1.068220 2.042741 12 1 0 1.986738 0.838996 2.153172 13 1 0 1.119108 2.417208 0.212897 14 1 0 1.313004 -2.442497 -0.167474 15 6 0 -0.308721 0.715143 -1.095319 16 1 0 0.073037 1.361194 -1.891249 17 6 0 -0.299398 -0.699158 -1.111248 18 1 0 0.039030 -1.342660 -1.925232 19 6 0 -1.439541 -1.120364 -0.238655 20 8 0 -1.968463 -2.170612 0.090872 21 6 0 -1.415383 1.163581 -0.216820 22 8 0 -1.881498 2.243893 0.109225 23 8 0 -2.049544 0.026535 0.311636 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198995 0.8723405 0.6732608 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0746446625 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001277 -0.004731 -0.003083 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.465613188499E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.006583126 -0.001872081 -0.008477132 2 6 0.001701754 0.006903241 0.006483873 3 6 -0.004782963 -0.002138582 -0.000805754 4 6 0.002691699 -0.002178398 0.001875713 5 1 -0.000819300 0.000209600 0.000278205 6 1 0.000559919 -0.000026782 0.000583784 7 6 0.000894726 -0.000476936 -0.000971148 8 1 -0.001731039 -0.000026594 0.002459464 9 1 -0.001685489 -0.000758852 -0.001113051 10 6 -0.000613522 -0.000386769 0.002417552 11 1 0.001183808 0.001472204 -0.002039513 12 1 0.001549313 -0.000863242 0.001319837 13 1 -0.000076321 0.000610447 -0.001221313 14 1 0.001702666 -0.000087799 0.002984569 15 6 -0.005648388 0.006101013 -0.003463079 16 1 -0.000031864 0.000099914 0.001514952 17 6 0.012022955 -0.008972420 0.001864846 18 1 0.000146131 -0.000630617 -0.000826321 19 6 0.002324031 -0.000108706 -0.001115558 20 8 -0.004293589 0.002541377 -0.003158758 21 6 0.000006869 0.001788550 0.000088335 22 8 -0.001508433 0.000175126 0.000278949 23 8 0.002990165 -0.001373694 0.001041551 ------------------------------------------------------------------- Cartesian Forces: Max 0.012022955 RMS 0.003131857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008963019 RMS 0.001693708 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 --- -0.07310 -0.00151 0.00315 0.00714 0.01118 Eigenvalues --- 0.01177 0.01383 0.01538 0.01723 0.01948 Eigenvalues --- 0.02161 0.02313 0.02712 0.02840 0.03195 Eigenvalues --- 0.03236 0.03332 0.03527 0.03713 0.03924 Eigenvalues --- 0.04062 0.04211 0.04383 0.04548 0.05387 Eigenvalues --- 0.06344 0.06865 0.07018 0.07497 0.08139 Eigenvalues --- 0.08314 0.08392 0.09830 0.10085 0.10120 Eigenvalues --- 0.11675 0.12781 0.13574 0.16270 0.27909 Eigenvalues --- 0.29001 0.30219 0.31220 0.32157 0.32285 Eigenvalues --- 0.32576 0.32716 0.33008 0.34569 0.35366 Eigenvalues --- 0.36303 0.36442 0.36546 0.38799 0.40351 Eigenvalues --- 0.40828 0.43439 0.49699 0.56724 0.67361 Eigenvalues --- 0.90128 1.14468 1.16814 Eigenvectors required to have negative eigenvalues: R6 R10 D69 R1 D82 1 -0.55844 -0.54473 -0.16034 0.15441 0.14925 D67 D4 D30 D74 D1 1 0.13794 -0.13758 0.13407 -0.12675 -0.11620 RFO step: Lambda0=2.347103424D-04 Lambda=-4.78449568D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06598025 RMS(Int)= 0.00505188 Iteration 2 RMS(Cart)= 0.00505120 RMS(Int)= 0.00085987 Iteration 3 RMS(Cart)= 0.00003492 RMS(Int)= 0.00085912 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61536 0.00896 0.00000 0.02206 0.02203 2.63739 R2 2.64326 0.00104 0.00000 0.00037 0.00008 2.64334 R3 2.07998 0.00035 0.00000 -0.00182 -0.00182 2.07816 R4 2.81614 0.00034 0.00000 -0.00124 -0.00108 2.81506 R5 2.08588 -0.00035 0.00000 -0.00229 -0.00229 2.08360 R6 4.08603 0.00730 0.00000 0.00065 0.00089 4.08692 R7 2.63395 -0.00220 0.00000 -0.00134 -0.00158 2.63236 R8 2.81543 0.00174 0.00000 -0.00025 -0.00029 2.81514 R9 2.08263 -0.00056 0.00000 0.00027 0.00027 2.08290 R10 4.16060 0.00099 0.00000 -0.01602 -0.01618 4.14442 R11 2.07771 -0.00067 0.00000 0.00017 0.00017 2.07788 R12 2.12600 -0.00121 0.00000 -0.00192 -0.00192 2.12408 R13 2.12622 -0.00024 0.00000 0.00126 0.00126 2.12748 R14 2.87547 0.00006 0.00000 -0.00126 -0.00109 2.87438 R15 2.12010 -0.00064 0.00000 0.00227 0.00227 2.12237 R16 2.13444 -0.00034 0.00000 -0.00391 -0.00391 2.13053 R17 2.06718 -0.00119 0.00000 -0.00303 -0.00303 2.06415 R18 2.67287 -0.00575 0.00000 -0.00774 -0.00722 2.66565 R19 2.80136 0.00109 0.00000 0.00578 0.00592 2.80728 R20 2.06249 0.00016 0.00000 0.00255 0.00255 2.06504 R21 2.82750 -0.00364 0.00000 -0.00773 -0.00764 2.81986 R22 2.30776 -0.00070 0.00000 -0.00081 -0.00081 2.30695 R23 2.66599 0.00129 0.00000 -0.00443 -0.00476 2.66123 R24 2.30720 -0.00066 0.00000 -0.00055 -0.00055 2.30666 R25 2.65525 0.00169 0.00000 0.00600 0.00570 2.66095 A1 2.08074 -0.00264 0.00000 -0.01065 -0.01166 2.06908 A2 2.09845 0.00135 0.00000 0.00530 0.00564 2.10408 A3 2.08600 0.00132 0.00000 0.00980 0.01025 2.09625 A4 2.11073 -0.00050 0.00000 -0.01541 -0.01652 2.09421 A5 2.06887 0.00094 0.00000 0.02115 0.02099 2.08985 A6 1.63360 -0.00088 0.00000 -0.00208 -0.00097 1.63263 A7 2.04427 -0.00056 0.00000 -0.01230 -0.01112 2.03314 A8 1.69740 0.00055 0.00000 0.02137 0.01997 1.71737 A9 1.70447 0.00071 0.00000 -0.00113 -0.00085 1.70362 A10 2.05427 0.00108 0.00000 0.02817 0.02680 2.08106 A11 2.12412 -0.00107 0.00000 -0.01173 -0.01182 2.11230 A12 1.57702 -0.00045 0.00000 0.00774 0.00900 1.58602 A13 2.02368 0.00025 0.00000 -0.00610 -0.00495 2.01873 A14 1.82630 -0.00013 0.00000 -0.04581 -0.04687 1.77943 A15 1.69166 -0.00013 0.00000 0.01213 0.01218 1.70384 A16 2.04122 0.00154 0.00000 0.01486 0.01371 2.05494 A17 2.10408 -0.00038 0.00000 -0.00337 -0.00275 2.10133 A18 2.12514 -0.00119 0.00000 -0.01211 -0.01154 2.11360 A19 1.92589 0.00041 0.00000 -0.00168 -0.00038 1.92551 A20 1.90161 -0.00014 0.00000 -0.02016 -0.01842 1.88318 A21 1.95782 0.00062 0.00000 0.02225 0.01735 1.97518 A22 1.83584 0.00001 0.00000 0.01201 0.01122 1.84705 A23 1.92455 -0.00081 0.00000 -0.00656 -0.00519 1.91936 A24 1.91405 -0.00013 0.00000 -0.00697 -0.00532 1.90872 A25 1.98774 -0.00014 0.00000 0.00744 0.00199 1.98973 A26 1.94197 0.00068 0.00000 -0.01460 -0.01267 1.92929 A27 1.84010 -0.00025 0.00000 0.01696 0.01807 1.85817 A28 1.93705 -0.00109 0.00000 -0.01438 -0.01304 1.92400 A29 1.88582 0.00080 0.00000 0.01012 0.01163 1.89744 A30 1.86338 0.00008 0.00000 -0.00353 -0.00418 1.85921 A31 1.57800 -0.00218 0.00000 0.00532 0.00562 1.58362 A32 1.85935 0.00314 0.00000 0.00182 0.00091 1.86026 A33 1.69004 -0.00018 0.00000 0.01179 0.01212 1.70215 A34 2.18958 0.00124 0.00000 0.00788 0.00843 2.19801 A35 2.10954 0.00067 0.00000 -0.00137 -0.00172 2.10782 A36 1.89028 -0.00213 0.00000 -0.01490 -0.01517 1.87511 A37 1.88151 -0.00188 0.00000 0.00445 0.00381 1.88532 A38 1.54091 0.00109 0.00000 0.00973 0.01018 1.55109 A39 1.77854 0.00001 0.00000 0.00883 0.00881 1.78735 A40 2.21429 -0.00076 0.00000 -0.01505 -0.01450 2.19979 A41 1.84408 0.00319 0.00000 0.01448 0.01409 1.85817 A42 2.10046 -0.00226 0.00000 -0.01259 -0.01298 2.08748 A43 2.38838 -0.00716 0.00000 -0.02815 -0.02821 2.36017 A44 1.90509 0.00081 0.00000 0.00027 0.00036 1.90546 A45 1.98955 0.00636 0.00000 0.02803 0.02797 2.01751 A46 2.36161 -0.00187 0.00000 -0.00555 -0.00565 2.35597 A47 1.89127 0.00195 0.00000 0.00920 0.00936 1.90062 A48 2.03006 -0.00009 0.00000 -0.00346 -0.00355 2.02651 A49 1.89232 -0.00381 0.00000 -0.00671 -0.00711 1.88522 D1 -0.58439 -0.00003 0.00000 -0.00579 -0.00474 -0.58913 D2 2.93075 0.00046 0.00000 0.01645 0.01716 2.94790 D3 1.17266 -0.00002 0.00000 0.01539 0.01514 1.18780 D4 2.76085 -0.00035 0.00000 -0.03175 -0.03102 2.72983 D5 -0.00719 0.00014 0.00000 -0.00951 -0.00912 -0.01631 D6 -1.76528 -0.00034 0.00000 -0.01057 -0.01114 -1.77642 D7 0.04969 -0.00014 0.00000 -0.04403 -0.04397 0.00572 D8 -2.92403 0.00017 0.00000 -0.03885 -0.03915 -2.96318 D9 2.98910 0.00019 0.00000 -0.01877 -0.01834 2.97076 D10 0.01538 0.00050 0.00000 -0.01358 -0.01352 0.00186 D11 2.55555 0.00026 0.00000 0.13276 0.13216 2.68771 D12 -1.72037 0.00043 0.00000 0.13477 0.13495 -1.58541 D13 0.40225 0.00057 0.00000 0.12662 0.12667 0.52893 D14 -0.95454 0.00009 0.00000 0.11772 0.11764 -0.83690 D15 1.05273 0.00025 0.00000 0.11974 0.12044 1.17317 D16 -3.10784 0.00039 0.00000 0.11159 0.11216 -2.99568 D17 0.83415 0.00108 0.00000 0.12524 0.12479 0.95894 D18 2.84141 0.00124 0.00000 0.12725 0.12759 2.96900 D19 -1.31916 0.00138 0.00000 0.11910 0.11931 -1.19984 D20 -0.96479 0.00035 0.00000 0.02124 0.02066 -0.94412 D21 1.27583 -0.00046 0.00000 0.00982 0.00992 1.28576 D22 -2.90105 -0.00253 0.00000 -0.00008 -0.00016 -2.90121 D23 1.16137 -0.00025 0.00000 0.00841 0.00673 1.16811 D24 -2.88119 -0.00105 0.00000 -0.00301 -0.00401 -2.88520 D25 -0.77488 -0.00313 0.00000 -0.01291 -0.01409 -0.78898 D26 -3.04932 -0.00054 0.00000 0.00023 -0.00043 -3.04976 D27 -0.80870 -0.00135 0.00000 -0.01119 -0.01117 -0.81988 D28 1.29760 -0.00342 0.00000 -0.02109 -0.02126 1.27634 D29 0.62243 0.00013 0.00000 -0.01587 -0.01687 0.60556 D30 -2.68920 -0.00010 0.00000 -0.02018 -0.02079 -2.70999 D31 -2.95814 0.00088 0.00000 0.00950 0.00893 -2.94920 D32 0.01341 0.00065 0.00000 0.00519 0.00501 0.01842 D33 -1.24126 0.00034 0.00000 0.02751 0.02757 -1.21369 D34 1.73029 0.00012 0.00000 0.02320 0.02365 1.75394 D35 -0.75671 -0.00013 0.00000 0.14138 0.14129 -0.61542 D36 -2.96188 0.00089 0.00000 0.16713 0.16770 -2.79419 D37 1.30767 0.00061 0.00000 0.16892 0.16884 1.47651 D38 2.79873 -0.00049 0.00000 0.11952 0.11912 2.91785 D39 0.59356 0.00053 0.00000 0.14527 0.14552 0.73908 D40 -1.42008 0.00025 0.00000 0.14707 0.14667 -1.27340 D41 0.95900 -0.00036 0.00000 0.13405 0.13313 1.09213 D42 -1.24617 0.00066 0.00000 0.15980 0.15954 -1.08663 D43 3.02338 0.00038 0.00000 0.16160 0.16068 -3.09912 D44 -1.10518 0.00070 0.00000 0.00290 0.00270 -1.10247 D45 1.11817 0.00194 0.00000 0.01377 0.01411 1.13228 D46 3.06316 0.00035 0.00000 0.00257 0.00252 3.06568 D47 3.10418 -0.00028 0.00000 -0.02194 -0.02077 3.08341 D48 -0.95566 0.00096 0.00000 -0.01107 -0.00936 -0.96502 D49 0.98933 -0.00062 0.00000 -0.02228 -0.02096 0.96838 D50 1.02439 -0.00046 0.00000 -0.00680 -0.00673 1.01766 D51 -3.03545 0.00078 0.00000 0.00407 0.00468 -3.03077 D52 -1.09045 -0.00080 0.00000 -0.00714 -0.00692 -1.09737 D53 0.23705 -0.00100 0.00000 -0.18196 -0.18241 0.05464 D54 2.44480 -0.00110 0.00000 -0.20779 -0.20858 2.23622 D55 -1.80094 -0.00113 0.00000 -0.21408 -0.21410 -2.01504 D56 -1.91701 -0.00138 0.00000 -0.19081 -0.19051 -2.10752 D57 0.29074 -0.00148 0.00000 -0.21665 -0.21668 0.07406 D58 2.32819 -0.00151 0.00000 -0.22293 -0.22220 2.10599 D59 2.35253 -0.00086 0.00000 -0.19755 -0.19804 2.15449 D60 -1.72290 -0.00095 0.00000 -0.22339 -0.22421 -1.94711 D61 0.31454 -0.00099 0.00000 -0.22967 -0.22972 0.08482 D62 -0.07471 -0.00037 0.00000 -0.02658 -0.02639 -0.10111 D63 -1.84850 0.00011 0.00000 -0.03606 -0.03608 -1.88458 D64 1.81652 0.00026 0.00000 -0.00862 -0.00866 1.80785 D65 1.71850 -0.00015 0.00000 -0.01448 -0.01426 1.70424 D66 -0.05528 0.00032 0.00000 -0.02396 -0.02394 -0.07923 D67 -2.67345 0.00048 0.00000 0.00348 0.00347 -2.66998 D68 -1.87646 -0.00063 0.00000 -0.03484 -0.03451 -1.91096 D69 2.63294 -0.00016 0.00000 -0.04432 -0.04419 2.58875 D70 0.01477 0.00000 0.00000 -0.01688 -0.01677 -0.00200 D71 1.26737 -0.00245 0.00000 -0.01934 -0.01872 1.24865 D72 -1.89963 -0.00285 0.00000 -0.00909 -0.00834 -1.90797 D73 -0.38358 0.00012 0.00000 -0.03255 -0.03243 -0.41601 D74 2.73261 -0.00028 0.00000 -0.02231 -0.02205 2.71056 D75 -3.09650 0.00035 0.00000 -0.01640 -0.01684 -3.11334 D76 0.01968 -0.00006 0.00000 -0.00615 -0.00646 0.01323 D77 -1.24363 -0.00050 0.00000 0.05809 0.05776 -1.18587 D78 1.91985 -0.00090 0.00000 0.04782 0.04750 1.96736 D79 3.07509 0.00045 0.00000 0.04478 0.04500 3.12010 D80 -0.04461 0.00005 0.00000 0.03451 0.03474 -0.00986 D81 0.41530 0.00020 0.00000 0.07169 0.07160 0.48690 D82 -2.70440 -0.00020 0.00000 0.06142 0.06134 -2.64306 D83 0.05771 -0.00029 0.00000 -0.03957 -0.03953 0.01818 D84 -3.06749 -0.00042 0.00000 -0.04656 -0.04683 -3.11433 D85 -0.04795 0.00024 0.00000 0.02834 0.02858 -0.01938 D86 3.07371 -0.00011 0.00000 0.03630 0.03667 3.11038 Item Value Threshold Converged? Maximum Force 0.008963 0.000450 NO RMS Force 0.001694 0.000300 NO Maximum Displacement 0.340589 0.001800 NO RMS Displacement 0.067220 0.001200 NO Predicted change in Energy=-3.332962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261298 0.651012 -0.731881 2 6 0 -1.360472 1.351575 0.071586 3 6 0 -1.335256 -1.360861 0.165733 4 6 0 -2.248499 -0.747051 -0.688453 5 1 0 -2.846785 1.173632 -1.502236 6 1 0 -2.820654 -1.331780 -1.423148 7 6 0 -0.974302 0.809780 1.404415 8 1 0 0.042514 1.187137 1.699539 9 1 0 -1.689709 1.225972 2.167587 10 6 0 -1.001766 -0.709878 1.463511 11 1 0 -0.027033 -1.100866 1.861499 12 1 0 -1.798008 -1.029127 2.195068 13 1 0 -1.150586 -2.446310 0.114775 14 1 0 -1.223168 2.435406 -0.077300 15 6 0 0.333927 -0.721792 -1.105188 16 1 0 -0.047685 -1.323483 -1.933113 17 6 0 0.364508 0.687444 -1.051206 18 1 0 0.075785 1.368070 -1.855900 19 6 0 1.494830 1.051656 -0.147657 20 8 0 1.989768 2.096962 0.243095 21 6 0 1.436437 -1.224198 -0.245589 22 8 0 1.871211 -2.327621 0.043147 23 8 0 2.104752 -0.125321 0.327651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395648 0.000000 3 C 2.389749 2.714187 0.000000 4 C 1.398796 2.402183 1.392986 0.000000 5 H 1.099715 2.172028 3.389763 2.170072 0.000000 6 H 2.173061 3.400993 2.175269 1.099566 2.506795 7 C 2.499065 1.489666 2.525135 2.902999 3.476666 8 H 3.392165 2.155375 3.277668 3.833058 4.312725 9 H 3.010682 2.125417 3.290101 3.515969 3.848268 10 C 2.873706 2.513109 1.489706 2.487303 3.968294 11 H 3.845340 3.316070 2.157468 3.400346 4.943587 12 H 3.406542 3.219993 2.107697 2.932098 4.429688 13 H 3.397633 3.803925 1.102224 2.176710 4.312284 14 H 2.165699 1.102592 3.805690 3.398948 2.501729 15 C 2.959585 2.924832 2.193131 2.615957 3.723870 16 H 3.200261 3.591401 2.462598 2.593267 3.775738 17 C 2.645402 2.162704 2.926720 3.002861 3.279056 18 H 2.690641 2.403811 3.677649 3.352457 2.950305 19 C 3.822346 2.879370 3.732002 4.188117 4.549658 20 O 4.594879 3.436441 4.797740 5.188362 5.224076 21 C 4.174462 3.815483 2.805377 3.741998 5.067025 22 O 5.152722 4.897047 3.351280 4.472745 6.075069 23 O 4.559352 3.775523 3.658747 4.513293 5.436311 6 7 8 9 10 6 H 0.000000 7 C 3.998801 0.000000 8 H 4.928879 1.124015 0.000000 9 H 4.551320 1.125813 1.794762 0.000000 10 C 3.468128 1.521055 2.178278 2.171752 0.000000 11 H 4.318165 2.181012 2.294782 2.876170 1.123108 12 H 3.772119 2.164533 2.923165 2.257866 1.127429 13 H 2.529132 3.506618 4.139674 4.241503 2.203731 14 H 4.307546 2.213611 2.513421 2.592279 3.509406 15 C 3.228710 3.217963 3.405206 4.312766 2.895244 16 H 2.819484 4.067988 4.416731 5.100168 3.581039 17 C 3.789573 2.799545 2.814244 3.856222 3.184810 18 H 3.983193 3.470450 3.560195 4.396090 4.061709 19 C 5.092253 2.926439 2.353659 3.941070 3.454252 20 O 6.137817 3.433833 2.596307 4.242740 4.279842 21 C 4.418262 3.559669 3.397217 4.647530 3.021652 22 O 5.015507 4.448964 4.294332 5.460899 3.590059 23 O 5.364743 3.393288 2.803114 4.428238 3.358920 11 12 13 14 15 11 H 0.000000 12 H 1.803543 0.000000 13 H 2.474598 2.599072 0.000000 14 H 4.206531 4.182952 4.886032 0.000000 15 C 3.012511 3.940976 2.581870 3.667288 0.000000 16 H 3.801193 4.493568 2.582824 4.353739 1.092300 17 C 3.440234 4.261617 3.670890 2.554325 1.410601 18 H 4.463774 5.066359 4.465092 2.447427 2.235561 19 C 3.314533 4.545415 4.393502 3.050775 2.325872 20 O 4.112520 5.284872 5.524455 3.246560 3.536248 21 C 2.568419 4.056660 2.883766 4.527087 1.485547 22 O 2.900804 4.447473 3.024975 5.681207 2.502119 23 O 2.801587 4.419915 4.003690 4.218573 2.354703 16 17 18 19 20 16 H 0.000000 17 C 2.234164 0.000000 18 H 2.695490 1.092770 0.000000 19 C 3.347908 1.492206 2.243190 0.000000 20 O 4.537239 2.510663 2.932643 1.220785 0.000000 21 C 2.249492 2.335043 3.341307 2.278708 3.402219 22 O 2.931903 3.543780 4.526374 3.405521 4.430685 23 O 3.343596 2.364378 3.333889 1.408260 2.226861 21 22 23 21 C 0.000000 22 O 1.220630 0.000000 23 O 1.408113 2.232848 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 2.331634 -0.557463 -0.734457 2 6 0 1.448030 -1.336378 0.014120 3 6 0 1.306770 1.363849 0.249977 4 6 0 2.259108 0.834587 -0.617977 5 1 0 2.951317 -1.013734 -1.520068 6 1 0 2.818133 1.480702 -1.310127 7 6 0 1.017352 -0.882676 1.366072 8 1 0 0.012635 -1.316858 1.621883 9 1 0 1.736979 -1.308996 2.119626 10 6 0 0.979655 0.631522 1.505332 11 1 0 -0.017161 0.960203 1.904953 12 1 0 1.749508 0.943992 2.267424 13 1 0 1.077308 2.441921 0.252595 14 1 0 1.359085 -2.415494 -0.193979 15 6 0 -0.312708 0.724945 -1.083781 16 1 0 0.056795 1.385078 -1.871697 17 6 0 -0.284655 -0.685226 -1.104402 18 1 0 0.045806 -1.309570 -1.938150 19 6 0 -1.413374 -1.143354 -0.242548 20 8 0 -1.870132 -2.227512 0.083473 21 6 0 -1.449503 1.134954 -0.219814 22 8 0 -1.935187 2.202558 0.118226 23 8 0 -2.080215 -0.019522 0.282352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2188676 0.8741418 0.6722585 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.0038718698 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999876 -0.005211 0.002840 -0.014556 Ang= -1.80 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) = -0.495783090244E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000892969 0.000971673 0.000584334 2 6 -0.002296620 -0.001569116 -0.000929037 3 6 -0.001448452 -0.000414839 -0.000209866 4 6 0.001054934 0.001541401 0.000336200 5 1 -0.000176803 0.000073659 0.000261760 6 1 0.000142425 0.000040269 0.000227480 7 6 0.000199554 0.000540486 -0.000769300 8 1 -0.000180718 0.000401025 0.000442349 9 1 -0.000642881 -0.000252751 -0.000456380 10 6 -0.000311307 -0.001068589 0.000627594 11 1 0.000760905 0.000295269 -0.001218268 12 1 0.000681162 -0.000399772 0.000481453 13 1 0.000084167 0.000209052 -0.000809145 14 1 0.000418157 -0.000235366 0.001176708 15 6 -0.001359287 0.001752000 0.000940430 16 1 -0.000225275 -0.000271927 0.000636748 17 6 0.004712987 -0.002148765 -0.001619180 18 1 -0.000985943 -0.000144613 -0.000054926 19 6 -0.000243135 0.001099934 -0.000308060 20 8 -0.001064947 0.000573503 -0.000824372 21 6 -0.000199341 -0.000374676 0.000171906 22 8 -0.000638616 -0.000112747 0.000307500 23 8 0.000826066 -0.000505111 0.001004072 ------------------------------------------------------------------- Cartesian Forces: Max 0.004712987 RMS 0.000997756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002000383 RMS 0.000541818 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 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07352 -0.00064 0.00320 0.00814 0.00932 Eigenvalues --- 0.01176 0.01339 0.01395 0.01742 0.01946 Eigenvalues --- 0.02139 0.02524 0.02719 0.02849 0.03211 Eigenvalues --- 0.03286 0.03330 0.03701 0.03791 0.03941 Eigenvalues --- 0.04088 0.04221 0.04412 0.04631 0.05409 Eigenvalues --- 0.06417 0.06866 0.07147 0.07532 0.08191 Eigenvalues --- 0.08319 0.08417 0.09883 0.10108 0.10143 Eigenvalues --- 0.11847 0.12950 0.13550 0.16484 0.28047 Eigenvalues --- 0.29163 0.30304 0.31275 0.32159 0.32286 Eigenvalues --- 0.32588 0.32722 0.33033 0.34641 0.35427 Eigenvalues --- 0.36329 0.36475 0.36602 0.38851 0.40475 Eigenvalues --- 0.40892 0.43476 0.49907 0.56882 0.67393 Eigenvalues --- 0.90263 1.14479 1.16816 Eigenvectors required to have negative eigenvalues: R10 R6 D69 R1 D82 1 0.55530 0.54677 0.16597 -0.15435 -0.15227 D30 D67 D4 D29 D74 1 -0.13767 -0.13538 0.12757 -0.12256 0.11975 RFO step: Lambda0=4.560294934D-05 Lambda=-1.73802949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09130457 RMS(Int)= 0.00648822 Iteration 2 RMS(Cart)= 0.00680979 RMS(Int)= 0.00085490 Iteration 3 RMS(Cart)= 0.00006299 RMS(Int)= 0.00085256 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63739 -0.00200 0.00000 -0.01390 -0.01412 2.62327 R2 2.64334 -0.00063 0.00000 -0.00750 -0.00808 2.63526 R3 2.07816 -0.00005 0.00000 -0.00045 -0.00045 2.07771 R4 2.81506 -0.00059 0.00000 0.00308 0.00338 2.81844 R5 2.08360 -0.00034 0.00000 -0.00002 -0.00002 2.08358 R6 4.08692 0.00179 0.00000 -0.00063 -0.00059 4.08633 R7 2.63236 -0.00049 0.00000 0.00871 0.00838 2.64074 R8 2.81514 -0.00056 0.00000 -0.00026 -0.00017 2.81497 R9 2.08290 -0.00015 0.00000 0.00160 0.00160 2.08450 R10 4.14442 -0.00125 0.00000 -0.10676 -0.10676 4.03766 R11 2.07788 -0.00025 0.00000 -0.00045 -0.00045 2.07742 R12 2.12408 0.00009 0.00000 0.00179 0.00179 2.12587 R13 2.12748 0.00001 0.00000 0.00086 0.00086 2.12833 R14 2.87438 0.00039 0.00000 0.00520 0.00572 2.88010 R15 2.12237 0.00013 0.00000 0.00605 0.00605 2.12842 R16 2.13053 -0.00006 0.00000 -0.00564 -0.00564 2.12489 R17 2.06415 -0.00025 0.00000 -0.00189 -0.00189 2.06225 R18 2.66565 -0.00182 0.00000 0.00347 0.00419 2.66984 R19 2.80728 0.00033 0.00000 0.00942 0.00959 2.81687 R20 2.06504 0.00021 0.00000 0.00001 0.00001 2.06504 R21 2.81986 -0.00119 0.00000 -0.01283 -0.01261 2.80725 R22 2.30695 -0.00020 0.00000 -0.00008 -0.00008 2.30687 R23 2.66123 0.00137 0.00000 0.00291 0.00241 2.66363 R24 2.30666 -0.00005 0.00000 0.00058 0.00058 2.30723 R25 2.66095 0.00119 0.00000 -0.00121 -0.00174 2.65921 A1 2.06908 -0.00012 0.00000 -0.00699 -0.00802 2.06107 A2 2.10408 -0.00002 0.00000 0.00220 0.00266 2.10674 A3 2.09625 0.00015 0.00000 0.00706 0.00758 2.10383 A4 2.09421 0.00030 0.00000 -0.00938 -0.01059 2.08362 A5 2.08985 0.00008 0.00000 0.00421 0.00390 2.09375 A6 1.63263 0.00052 0.00000 0.03012 0.03097 1.66360 A7 2.03314 -0.00045 0.00000 -0.00261 -0.00132 2.03182 A8 1.71737 -0.00059 0.00000 -0.01203 -0.01309 1.70428 A9 1.70362 0.00024 0.00000 0.00164 0.00171 1.70533 A10 2.08106 0.00006 0.00000 0.02237 0.02190 2.10297 A11 2.11230 0.00011 0.00000 -0.01016 -0.01056 2.10174 A12 1.58602 0.00024 0.00000 0.03696 0.03837 1.62439 A13 2.01873 0.00005 0.00000 -0.00744 -0.00652 2.01221 A14 1.77943 -0.00050 0.00000 -0.05215 -0.05406 1.72537 A15 1.70384 -0.00027 0.00000 0.00192 0.00190 1.70574 A16 2.05494 0.00037 0.00000 0.00369 0.00261 2.05755 A17 2.10133 -0.00012 0.00000 0.00340 0.00398 2.10532 A18 2.11360 -0.00026 0.00000 -0.00802 -0.00751 2.10609 A19 1.92551 -0.00023 0.00000 -0.00251 -0.00079 1.92472 A20 1.88318 -0.00004 0.00000 -0.01402 -0.01295 1.87023 A21 1.97518 0.00014 0.00000 0.00252 -0.00206 1.97312 A22 1.84705 0.00008 0.00000 0.01176 0.01105 1.85811 A23 1.91936 0.00021 0.00000 0.00327 0.00441 1.92377 A24 1.90872 -0.00018 0.00000 -0.00070 0.00080 1.90953 A25 1.98973 -0.00058 0.00000 -0.00717 -0.01221 1.97752 A26 1.92929 -0.00014 0.00000 -0.02283 -0.02188 1.90741 A27 1.85817 0.00028 0.00000 0.02843 0.03007 1.88824 A28 1.92400 0.00029 0.00000 -0.01059 -0.00968 1.91432 A29 1.89744 0.00016 0.00000 0.01570 0.01701 1.91445 A30 1.85921 0.00004 0.00000 -0.00084 -0.00127 1.85794 A31 1.58362 -0.00059 0.00000 0.03835 0.03871 1.62234 A32 1.86026 0.00114 0.00000 0.00823 0.00612 1.86638 A33 1.70215 -0.00080 0.00000 -0.05578 -0.05550 1.64665 A34 2.19801 -0.00020 0.00000 0.01073 0.01101 2.20902 A35 2.10782 0.00033 0.00000 0.01108 0.01120 2.11902 A36 1.87511 0.00000 0.00000 -0.02061 -0.02093 1.85418 A37 1.88532 -0.00103 0.00000 -0.00942 -0.00975 1.87557 A38 1.55109 0.00057 0.00000 -0.00041 0.00007 1.55116 A39 1.78735 -0.00051 0.00000 -0.04784 -0.04786 1.73949 A40 2.19979 -0.00029 0.00000 -0.00386 -0.00374 2.19605 A41 1.85817 0.00105 0.00000 0.02259 0.02191 1.88008 A42 2.08748 -0.00032 0.00000 0.01064 0.00972 2.09720 A43 2.36017 -0.00161 0.00000 0.02381 0.02358 2.38375 A44 1.90546 -0.00013 0.00000 -0.01208 -0.01163 1.89382 A45 2.01751 0.00174 0.00000 -0.01175 -0.01198 2.00554 A46 2.35597 -0.00031 0.00000 -0.00565 -0.00591 2.35005 A47 1.90062 -0.00010 0.00000 0.00568 0.00600 1.90662 A48 2.02651 0.00041 0.00000 0.00024 -0.00003 2.02649 A49 1.88522 -0.00083 0.00000 0.00444 0.00407 1.88928 D1 -0.58913 -0.00002 0.00000 -0.01701 -0.01604 -0.60518 D2 2.94790 0.00026 0.00000 0.00586 0.00649 2.95440 D3 1.18780 -0.00034 0.00000 -0.01465 -0.01490 1.17290 D4 2.72983 -0.00007 0.00000 -0.03222 -0.03158 2.69825 D5 -0.01631 0.00021 0.00000 -0.00934 -0.00905 -0.02536 D6 -1.77642 -0.00039 0.00000 -0.02986 -0.03044 -1.80686 D7 0.00572 0.00007 0.00000 -0.04226 -0.04239 -0.03667 D8 -2.96318 0.00014 0.00000 -0.03549 -0.03582 -2.99900 D9 2.97076 0.00011 0.00000 -0.02763 -0.02739 2.94337 D10 0.00186 0.00018 0.00000 -0.02085 -0.02082 -0.01896 D11 2.68771 0.00035 0.00000 0.13727 0.13706 2.82477 D12 -1.58541 0.00030 0.00000 0.14208 0.14254 -1.44287 D13 0.52893 0.00014 0.00000 0.13306 0.13338 0.66231 D14 -0.83690 0.00019 0.00000 0.11668 0.11655 -0.72035 D15 1.17317 0.00014 0.00000 0.12149 0.12203 1.29520 D16 -2.99568 -0.00002 0.00000 0.11247 0.11287 -2.88281 D17 0.95894 0.00002 0.00000 0.11131 0.11108 1.07002 D18 2.96900 -0.00003 0.00000 0.11613 0.11657 3.08557 D19 -1.19984 -0.00019 0.00000 0.10710 0.10741 -1.09244 D20 -0.94412 -0.00009 0.00000 0.04738 0.04711 -0.89701 D21 1.28576 -0.00041 0.00000 0.04092 0.04096 1.32672 D22 -2.90121 -0.00065 0.00000 0.04676 0.04657 -2.85464 D23 1.16811 0.00024 0.00000 0.04215 0.04049 1.20860 D24 -2.88520 -0.00008 0.00000 0.03569 0.03435 -2.85085 D25 -0.78898 -0.00033 0.00000 0.04153 0.03995 -0.74903 D26 -3.04976 -0.00031 0.00000 0.03705 0.03654 -3.01322 D27 -0.81988 -0.00063 0.00000 0.03060 0.03039 -0.78949 D28 1.27634 -0.00087 0.00000 0.03643 0.03599 1.31234 D29 0.60556 -0.00015 0.00000 -0.00625 -0.00718 0.59839 D30 -2.70999 -0.00020 0.00000 -0.01188 -0.01255 -2.72255 D31 -2.94920 0.00043 0.00000 0.00536 0.00505 -2.94416 D32 0.01842 0.00038 0.00000 -0.00026 -0.00033 0.01809 D33 -1.21369 0.00027 0.00000 0.02907 0.02918 -1.18451 D34 1.75394 0.00022 0.00000 0.02344 0.02381 1.77775 D35 -0.61542 0.00051 0.00000 0.12646 0.12658 -0.48884 D36 -2.79419 0.00069 0.00000 0.16444 0.16500 -2.62919 D37 1.47651 0.00056 0.00000 0.16118 0.16130 1.63781 D38 2.91785 -0.00006 0.00000 0.11656 0.11633 3.03418 D39 0.73908 0.00011 0.00000 0.15454 0.15475 0.89383 D40 -1.27340 -0.00001 0.00000 0.15128 0.15105 -1.12235 D41 1.09213 0.00051 0.00000 0.14567 0.14511 1.23724 D42 -1.08663 0.00069 0.00000 0.18365 0.18353 -0.90311 D43 -3.09912 0.00056 0.00000 0.18039 0.17983 -2.91929 D44 -1.10247 -0.00040 0.00000 -0.00430 -0.00496 -1.10744 D45 1.13228 -0.00056 0.00000 0.02416 0.02468 1.15696 D46 3.06568 -0.00057 0.00000 -0.01645 -0.01613 3.04955 D47 3.08341 -0.00045 0.00000 -0.02942 -0.02838 3.05502 D48 -0.96502 -0.00061 0.00000 -0.00096 0.00126 -0.96376 D49 0.96838 -0.00061 0.00000 -0.04157 -0.03955 0.92882 D50 1.01766 -0.00028 0.00000 -0.00826 -0.00861 1.00905 D51 -3.03077 -0.00044 0.00000 0.02019 0.02104 -3.00973 D52 -1.09737 -0.00045 0.00000 -0.02042 -0.01978 -1.11715 D53 0.05464 -0.00017 0.00000 -0.17329 -0.17273 -0.11810 D54 2.23622 -0.00057 0.00000 -0.21768 -0.21780 2.01842 D55 -2.01504 -0.00026 0.00000 -0.21553 -0.21500 -2.23003 D56 -2.10752 -0.00013 0.00000 -0.17431 -0.17356 -2.28108 D57 0.07406 -0.00053 0.00000 -0.21871 -0.21863 -0.14456 D58 2.10599 -0.00023 0.00000 -0.21656 -0.21582 1.89017 D59 2.15449 -0.00025 0.00000 -0.18994 -0.18992 1.96457 D60 -1.94711 -0.00065 0.00000 -0.23433 -0.23499 -2.18210 D61 0.08482 -0.00035 0.00000 -0.23218 -0.23218 -0.14737 D62 -0.10111 0.00000 0.00000 -0.05110 -0.05084 -0.15194 D63 -1.88458 0.00022 0.00000 -0.04099 -0.04126 -1.92584 D64 1.80785 -0.00055 0.00000 -0.09931 -0.09969 1.70816 D65 1.70424 0.00004 0.00000 0.01157 0.01189 1.71614 D66 -0.07923 0.00027 0.00000 0.02168 0.02147 -0.05776 D67 -2.66998 -0.00050 0.00000 -0.03663 -0.03696 -2.70694 D68 -1.91096 0.00043 0.00000 0.01578 0.01619 -1.89477 D69 2.58875 0.00066 0.00000 0.02589 0.02577 2.61452 D70 -0.00200 -0.00011 0.00000 -0.03242 -0.03266 -0.03466 D71 1.24865 -0.00100 0.00000 0.01888 0.01896 1.26761 D72 -1.90797 -0.00082 0.00000 0.04248 0.04247 -1.86551 D73 -0.41601 0.00012 0.00000 0.00562 0.00567 -0.41034 D74 2.71056 0.00030 0.00000 0.02923 0.02917 2.73973 D75 -3.11334 -0.00008 0.00000 0.00115 0.00106 -3.11228 D76 0.01323 0.00010 0.00000 0.02476 0.02456 0.03779 D77 -1.18587 -0.00049 0.00000 0.00518 0.00476 -1.18111 D78 1.96736 -0.00088 0.00000 0.00812 0.00749 1.97485 D79 3.12010 0.00048 0.00000 0.02723 0.02788 -3.13521 D80 -0.00986 0.00009 0.00000 0.03017 0.03061 0.02075 D81 0.48690 -0.00021 0.00000 -0.02074 -0.02121 0.46569 D82 -2.64306 -0.00059 0.00000 -0.01780 -0.01847 -2.66153 D83 0.01818 -0.00004 0.00000 -0.01479 -0.01490 0.00329 D84 -3.11433 -0.00032 0.00000 -0.01276 -0.01309 -3.12742 D85 -0.01938 -0.00003 0.00000 -0.00574 -0.00571 -0.02509 D86 3.11038 0.00011 0.00000 0.01278 0.01284 3.12322 Item Value Threshold Converged? Maximum Force 0.002000 0.000450 NO RMS Force 0.000542 0.000300 NO Maximum Displacement 0.563941 0.001800 NO RMS Displacement 0.093200 0.001200 NO Predicted change in Energy=-1.257749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.275397 0.665899 -0.746149 2 6 0 -1.359030 1.362964 0.029350 3 6 0 -1.314413 -1.336568 0.141074 4 6 0 -2.271561 -0.726761 -0.674270 5 1 0 -2.876855 1.184439 -1.506555 6 1 0 -2.883099 -1.324859 -1.364788 7 6 0 -0.985320 0.834216 1.372926 8 1 0 -0.024064 1.302444 1.722630 9 1 0 -1.783420 1.166879 2.094623 10 6 0 -0.873851 -0.685420 1.406331 11 1 0 0.189764 -0.983007 1.627109 12 1 0 -1.499583 -1.092802 2.247088 13 1 0 -1.148790 -2.425901 0.089199 14 1 0 -1.211483 2.443827 -0.130815 15 6 0 0.305479 -0.739256 -1.117652 16 1 0 -0.057953 -1.329204 -1.960747 17 6 0 0.383257 0.669679 -1.047555 18 1 0 0.135161 1.364834 -1.853386 19 6 0 1.439623 1.015749 -0.062097 20 8 0 1.924303 2.038294 0.395838 21 6 0 1.358981 -1.260939 -0.201171 22 8 0 1.753617 -2.374525 0.106837 23 8 0 2.003145 -0.179624 0.428117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388174 0.000000 3 C 2.391763 2.702211 0.000000 4 C 1.394519 2.386366 1.397420 0.000000 5 H 1.099478 2.166718 3.392843 2.170660 0.000000 6 H 2.171436 3.389809 2.174520 1.099326 2.513307 7 C 2.486585 1.491452 2.517550 2.877859 3.462942 8 H 3.401259 2.157080 3.336270 3.861870 4.310450 9 H 2.926262 2.117524 3.209917 3.389826 3.763561 10 C 2.902337 2.515422 1.489618 2.506831 3.999162 11 H 3.798455 3.233446 2.143794 3.379368 4.890994 12 H 3.557301 3.311934 2.128146 3.043726 4.601363 13 H 3.395037 3.795165 1.103072 2.174989 4.308966 14 H 2.161383 1.102583 3.791557 3.386995 2.500437 15 C 2.961992 2.916425 2.136638 2.614934 3.738863 16 H 3.220674 3.591804 2.448754 2.630213 3.804063 17 C 2.675687 2.162390 2.884432 3.022820 3.332264 18 H 2.743223 2.403603 3.657418 3.399616 3.037280 19 C 3.793639 2.821592 3.627587 4.145357 4.554876 20 O 4.563451 3.372041 4.684429 5.137697 5.234432 21 C 4.149507 3.784916 2.696273 3.700000 5.062233 22 O 5.119055 4.864505 3.239033 4.418972 6.058922 23 O 4.516607 3.720594 3.525210 4.448340 5.423839 6 7 8 9 10 6 H 0.000000 7 C 3.969666 0.000000 8 H 4.960742 1.124964 0.000000 9 H 4.402906 1.126266 1.803356 0.000000 10 C 3.482106 1.524084 2.184899 2.175333 0.000000 11 H 4.302418 2.178928 2.297418 2.955340 1.126311 12 H 3.874741 2.177619 2.861716 2.282536 1.124444 13 H 2.516784 3.507568 4.222992 4.163238 2.199932 14 H 4.303486 2.214326 2.479512 2.628742 3.502713 15 C 3.251314 3.216357 3.513451 4.279668 2.786432 16 H 2.887323 4.080903 4.527028 5.064948 3.523828 17 C 3.840300 2.785463 2.870579 3.849023 3.072160 18 H 4.072231 3.456316 3.580103 4.393963 3.980879 19 C 5.085409 2.823578 2.325902 3.881016 3.225278 20 O 6.125497 3.297031 2.469410 4.170425 4.033532 21 C 4.399243 3.516135 3.490667 4.586901 2.810841 22 O 4.976607 4.404632 4.392157 5.385488 3.383098 23 O 5.329302 3.294155 2.825219 4.350677 3.080558 11 12 13 14 15 11 H 0.000000 12 H 1.802865 0.000000 13 H 2.497766 2.560604 0.000000 14 H 4.098412 4.271438 4.875099 0.000000 15 C 2.757992 3.834673 2.533013 3.661563 0.000000 16 H 3.613022 4.454218 2.568063 4.349143 1.091298 17 C 3.150023 4.184030 3.636206 2.555623 1.412821 18 H 4.198713 5.052351 4.448801 2.438222 2.235511 19 C 2.900102 4.291533 4.309028 3.012058 2.341052 20 O 3.694985 4.995387 5.428348 3.205460 3.553312 21 C 2.187905 3.767444 2.780353 4.509715 1.490622 22 O 2.587120 4.099610 2.902915 5.662581 2.504113 23 O 2.317619 4.051130 3.885269 4.186734 2.363188 16 17 18 19 20 16 H 0.000000 17 C 2.241455 0.000000 18 H 2.703083 1.092774 0.000000 19 C 3.368444 1.485531 2.243257 0.000000 20 O 4.563209 2.516210 2.951878 1.220744 0.000000 21 C 2.260193 2.322863 3.335001 2.282357 3.400140 22 O 2.940985 3.532378 4.521580 3.408973 4.425566 23 O 3.358025 2.350099 3.328660 1.409534 2.219554 21 22 23 21 C 0.000000 22 O 1.220935 0.000000 23 O 1.407194 2.232280 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 2.389320 -0.446976 -0.653840 2 6 0 1.491053 -1.284979 -0.007394 3 6 0 1.184723 1.381063 0.309358 4 6 0 2.249348 0.928901 -0.474801 5 1 0 3.088289 -0.844564 -1.403653 6 1 0 2.848302 1.634623 -1.067867 7 6 0 0.976811 -0.906247 1.340400 8 1 0 0.041976 -1.485242 1.577871 9 1 0 1.750646 -1.226746 2.093351 10 6 0 0.720658 0.589398 1.482759 11 1 0 -0.379009 0.772321 1.643534 12 1 0 1.245338 0.978189 2.398143 13 1 0 0.921239 2.452016 0.329451 14 1 0 1.457444 -2.357313 -0.261672 15 6 0 -0.280375 0.751211 -1.112612 16 1 0 0.083540 1.439792 -1.877043 17 6 0 -0.229782 -0.659972 -1.158057 18 1 0 0.138041 -1.260215 -1.993861 19 6 0 -1.314726 -1.179627 -0.286473 20 8 0 -1.731565 -2.275855 0.052266 21 6 0 -1.439416 1.098891 -0.242153 22 8 0 -1.957615 2.143415 0.119953 23 8 0 -2.021006 -0.084166 0.250108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2317102 0.9118209 0.6920172 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 473.5119152996 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999563 -0.011918 0.019158 -0.019098 Ang= -3.39 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) = -0.473585683941E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005951205 -0.004864883 -0.005432665 2 6 0.008407607 0.004639035 0.005044814 3 6 0.000090177 -0.001548570 -0.002054049 4 6 0.000152399 0.000195905 -0.000544437 5 1 -0.000563830 -0.000194987 -0.000111507 6 1 -0.000223205 -0.000083100 0.000153372 7 6 -0.002107769 -0.000278492 0.000823949 8 1 -0.001770494 -0.000553999 0.001473553 9 1 0.000341606 -0.000411625 0.000230152 10 6 -0.001295862 0.002478732 0.001006632 11 1 -0.003597747 0.000114867 0.006049839 12 1 -0.000560725 0.000560719 -0.000161995 13 1 -0.000832255 -0.000403010 -0.000125229 14 1 0.000397009 0.000080887 0.001161809 15 6 0.002776033 0.000871044 0.006665483 16 1 0.001020185 0.000309111 -0.000705861 17 6 -0.007204139 0.005918892 -0.002565551 18 1 0.000242444 -0.000351855 -0.000744510 19 6 0.004885049 -0.002988576 -0.002726639 20 8 -0.001712333 0.002383718 -0.002026833 21 6 0.003284917 -0.002983730 -0.005721083 22 8 0.000574041 -0.000786858 -0.000442420 23 8 0.003648096 -0.002103225 0.000753177 ------------------------------------------------------------------- Cartesian Forces: Max 0.008407607 RMS 0.002848528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008499803 RMS 0.002494357 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07365 -0.00570 0.00207 0.00830 0.01094 Eigenvalues --- 0.01181 0.01338 0.01472 0.01755 0.01985 Eigenvalues --- 0.02238 0.02581 0.02719 0.02858 0.03231 Eigenvalues --- 0.03290 0.03344 0.03739 0.03856 0.03991 Eigenvalues --- 0.04113 0.04218 0.04523 0.04929 0.05490 Eigenvalues --- 0.06778 0.06896 0.07153 0.08044 0.08238 Eigenvalues --- 0.08358 0.08444 0.09918 0.10128 0.10326 Eigenvalues --- 0.11924 0.12993 0.13513 0.16615 0.28153 Eigenvalues --- 0.29225 0.30308 0.31307 0.32160 0.32290 Eigenvalues --- 0.32595 0.32724 0.33052 0.34677 0.35454 Eigenvalues --- 0.36350 0.36488 0.36622 0.38866 0.40534 Eigenvalues --- 0.40933 0.43492 0.50056 0.56952 0.67405 Eigenvalues --- 0.90375 1.14485 1.16819 Eigenvectors required to have negative eigenvalues: R10 R6 D69 R1 D82 1 -0.55559 -0.54524 -0.16624 0.15555 0.15369 D30 D67 D4 D29 D74 1 0.13925 0.13507 -0.12777 0.12421 -0.11986 RFO step: Lambda0=5.557962476D-05 Lambda=-1.25685565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.11972569 RMS(Int)= 0.00501305 Iteration 2 RMS(Cart)= 0.00687966 RMS(Int)= 0.00110842 Iteration 3 RMS(Cart)= 0.00002060 RMS(Int)= 0.00110831 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62327 0.00762 0.00000 0.01442 0.01376 2.63703 R2 2.63526 -0.00337 0.00000 0.00534 0.00438 2.63964 R3 2.07771 0.00029 0.00000 -0.00092 -0.00092 2.07679 R4 2.81844 0.00188 0.00000 -0.01218 -0.01322 2.80521 R5 2.08358 -0.00004 0.00000 -0.00265 -0.00265 2.08093 R6 4.08633 0.00363 0.00000 0.04791 0.04679 4.13311 R7 2.64074 -0.00051 0.00000 -0.01118 -0.01135 2.62939 R8 2.81497 0.00571 0.00000 0.00214 0.00279 2.81776 R9 2.08450 0.00028 0.00000 0.00158 0.00158 2.08609 R10 4.03766 0.00735 0.00000 0.12234 0.12432 4.16198 R11 2.07742 0.00007 0.00000 0.00105 0.00105 2.07847 R12 2.12587 -0.00129 0.00000 -0.00541 -0.00541 2.12047 R13 2.12833 -0.00022 0.00000 0.00239 0.00239 2.13073 R14 2.88010 0.00000 0.00000 -0.00298 -0.00337 2.87673 R15 2.12842 -0.00224 0.00000 -0.00682 -0.00682 2.12160 R16 2.12489 -0.00001 0.00000 0.00145 0.00145 2.12634 R17 2.06225 0.00004 0.00000 0.00512 0.00512 2.06737 R18 2.66984 0.00436 0.00000 -0.00920 -0.00730 2.66255 R19 2.81687 0.00134 0.00000 -0.01647 -0.01633 2.80054 R20 2.06504 0.00027 0.00000 0.00021 0.00021 2.06526 R21 2.80725 0.00055 0.00000 0.01289 0.01318 2.82043 R22 2.30687 0.00056 0.00000 0.00031 0.00031 2.30718 R23 2.66363 0.00280 0.00000 0.00209 0.00161 2.66524 R24 2.30723 0.00079 0.00000 -0.00090 -0.00090 2.30633 R25 2.65921 0.00057 0.00000 0.00628 0.00568 2.66489 A1 2.06107 -0.00054 0.00000 -0.00845 -0.01009 2.05098 A2 2.10674 0.00068 0.00000 0.00710 0.00800 2.11475 A3 2.10383 -0.00009 0.00000 0.00149 0.00217 2.10600 A4 2.08362 -0.00173 0.00000 -0.01472 -0.01229 2.07134 A5 2.09375 0.00058 0.00000 -0.00056 -0.00409 2.08966 A6 1.66360 -0.00519 0.00000 -0.08306 -0.08289 1.58070 A7 2.03182 0.00031 0.00000 0.01850 0.01974 2.05156 A8 1.70428 0.00850 0.00000 0.12168 0.11978 1.82406 A9 1.70533 -0.00104 0.00000 -0.04404 -0.04490 1.66044 A10 2.10297 -0.00103 0.00000 0.00510 0.00568 2.10865 A11 2.10174 -0.00096 0.00000 -0.02028 -0.02028 2.08146 A12 1.62439 -0.00440 0.00000 -0.05347 -0.05292 1.57147 A13 2.01221 0.00104 0.00000 0.01260 0.01200 2.02421 A14 1.72537 0.00723 0.00000 0.04075 0.04001 1.76538 A15 1.70574 -0.00024 0.00000 0.02100 0.02000 1.72574 A16 2.05755 0.00132 0.00000 0.00490 0.00367 2.06122 A17 2.10532 -0.00057 0.00000 -0.00351 -0.00285 2.10246 A18 2.10609 -0.00063 0.00000 -0.00264 -0.00215 2.10394 A19 1.92472 0.00192 0.00000 0.01080 0.01240 1.93712 A20 1.87023 -0.00079 0.00000 -0.01492 -0.01421 1.85603 A21 1.97312 0.00002 0.00000 -0.00364 -0.00768 1.96543 A22 1.85811 -0.00049 0.00000 0.00462 0.00410 1.86221 A23 1.92377 -0.00137 0.00000 0.00946 0.01044 1.93422 A24 1.90953 0.00069 0.00000 -0.00671 -0.00557 1.90395 A25 1.97752 -0.00049 0.00000 -0.00062 -0.00259 1.97493 A26 1.90741 0.00332 0.00000 0.02623 0.02653 1.93394 A27 1.88824 -0.00049 0.00000 0.00021 0.00113 1.88937 A28 1.91432 -0.00194 0.00000 -0.00783 -0.00727 1.90704 A29 1.91445 0.00109 0.00000 0.00918 0.00968 1.92413 A30 1.85794 -0.00153 0.00000 -0.02887 -0.02915 1.82879 A31 1.62234 -0.00222 0.00000 -0.06360 -0.06289 1.55945 A32 1.86638 -0.00130 0.00000 -0.02241 -0.02545 1.84093 A33 1.64665 0.00669 0.00000 0.12798 0.12719 1.77384 A34 2.20902 0.00070 0.00000 -0.01396 -0.01615 2.19287 A35 2.11902 -0.00299 0.00000 -0.03634 -0.03469 2.08433 A36 1.85418 0.00104 0.00000 0.03834 0.03818 1.89236 A37 1.87557 -0.00001 0.00000 0.01677 0.01695 1.89253 A38 1.55116 -0.00209 0.00000 -0.02965 -0.02966 1.52150 A39 1.73949 0.00565 0.00000 0.07378 0.07414 1.81363 A40 2.19605 0.00228 0.00000 0.02073 0.02047 2.21652 A41 1.88008 -0.00287 0.00000 -0.03704 -0.03797 1.84212 A42 2.09720 -0.00085 0.00000 -0.00943 -0.00938 2.08783 A43 2.38375 -0.00547 0.00000 -0.03812 -0.03845 2.34530 A44 1.89382 0.00285 0.00000 0.01988 0.02049 1.91432 A45 2.00554 0.00261 0.00000 0.01815 0.01783 2.02337 A46 2.35005 -0.00059 0.00000 0.00832 0.00807 2.35812 A47 1.90662 0.00071 0.00000 -0.01504 -0.01471 1.89191 A48 2.02649 -0.00011 0.00000 0.00686 0.00659 2.03308 A49 1.88928 -0.00173 0.00000 -0.00713 -0.00747 1.88181 D1 -0.60518 -0.00254 0.00000 -0.00825 -0.00823 -0.61340 D2 2.95440 -0.00034 0.00000 -0.02125 -0.02193 2.93247 D3 1.17290 0.00392 0.00000 0.08123 0.07980 1.25271 D4 2.69825 -0.00280 0.00000 -0.00928 -0.00894 2.68931 D5 -0.02536 -0.00059 0.00000 -0.02228 -0.02264 -0.04800 D6 -1.80686 0.00367 0.00000 0.08020 0.07909 -1.72776 D7 -0.03667 0.00042 0.00000 -0.03412 -0.03459 -0.07125 D8 -2.99900 -0.00026 0.00000 -0.02604 -0.02623 -3.02523 D9 2.94337 0.00075 0.00000 -0.03255 -0.03331 2.91007 D10 -0.01896 0.00007 0.00000 -0.02447 -0.02495 -0.04391 D11 2.82477 0.00106 0.00000 0.10585 0.10524 2.93001 D12 -1.44287 0.00104 0.00000 0.10861 0.10850 -1.33437 D13 0.66231 0.00138 0.00000 0.08791 0.08770 0.75001 D14 -0.72035 -0.00098 0.00000 0.11428 0.11328 -0.60707 D15 1.29520 -0.00100 0.00000 0.11704 0.11654 1.41174 D16 -2.88281 -0.00066 0.00000 0.09634 0.09574 -2.78707 D17 1.07002 0.00248 0.00000 0.13408 0.13534 1.20536 D18 3.08557 0.00246 0.00000 0.13684 0.13860 -3.05902 D19 -1.09244 0.00280 0.00000 0.11614 0.11780 -0.97464 D20 -0.89701 -0.00256 0.00000 -0.07237 -0.07005 -0.96706 D21 1.32672 -0.00091 0.00000 -0.05786 -0.05596 1.27076 D22 -2.85464 -0.00173 0.00000 -0.06727 -0.06611 -2.92075 D23 1.20860 -0.00383 0.00000 -0.08218 -0.08322 1.12538 D24 -2.85085 -0.00219 0.00000 -0.06767 -0.06913 -2.91999 D25 -0.74903 -0.00300 0.00000 -0.07708 -0.07928 -0.82831 D26 -3.01322 -0.00184 0.00000 -0.04554 -0.04686 -3.06008 D27 -0.78949 -0.00019 0.00000 -0.03103 -0.03277 -0.82226 D28 1.31234 -0.00100 0.00000 -0.04044 -0.04292 1.26942 D29 0.59839 0.00214 0.00000 -0.00229 -0.00243 0.59595 D30 -2.72255 0.00283 0.00000 -0.01046 -0.01087 -2.73342 D31 -2.94416 -0.00034 0.00000 -0.00695 -0.00720 -2.95136 D32 0.01809 0.00034 0.00000 -0.01512 -0.01563 0.00246 D33 -1.18451 -0.00346 0.00000 -0.01825 -0.01785 -1.20235 D34 1.77775 -0.00278 0.00000 -0.02643 -0.02628 1.75146 D35 -0.48884 -0.00262 0.00000 0.08000 0.07982 -0.40902 D36 -2.62919 -0.00222 0.00000 0.07123 0.07131 -2.55788 D37 1.63781 -0.00191 0.00000 0.09140 0.09124 1.72906 D38 3.03418 0.00015 0.00000 0.09157 0.09147 3.12565 D39 0.89383 0.00055 0.00000 0.08280 0.08295 0.97678 D40 -1.12235 0.00086 0.00000 0.10298 0.10289 -1.01946 D41 1.23724 -0.00362 0.00000 0.04307 0.04317 1.28042 D42 -0.90311 -0.00322 0.00000 0.03431 0.03466 -0.86845 D43 -2.91929 -0.00291 0.00000 0.05448 0.05460 -2.86469 D44 -1.10744 0.00156 0.00000 0.03889 0.03749 -1.06995 D45 1.15696 0.00094 0.00000 -0.01146 -0.01068 1.14629 D46 3.04955 0.00412 0.00000 0.06947 0.07016 3.11971 D47 3.05502 0.00242 0.00000 0.03875 0.03790 3.09292 D48 -0.96376 0.00180 0.00000 -0.01160 -0.01027 -0.97403 D49 0.92882 0.00498 0.00000 0.06932 0.07057 0.99939 D50 1.00905 -0.00029 0.00000 0.01103 0.00939 1.01844 D51 -3.00973 -0.00091 0.00000 -0.03932 -0.03878 -3.04851 D52 -1.11715 0.00227 0.00000 0.04160 0.04205 -1.07509 D53 -0.11810 0.00038 0.00000 -0.11564 -0.11496 -0.23306 D54 2.01842 0.00290 0.00000 -0.08793 -0.08781 1.93061 D55 -2.23003 0.00056 0.00000 -0.12208 -0.12163 -2.35166 D56 -2.28108 -0.00111 0.00000 -0.13431 -0.13357 -2.41465 D57 -0.14456 0.00142 0.00000 -0.10660 -0.10642 -0.25098 D58 1.89017 -0.00093 0.00000 -0.14075 -0.14024 1.74993 D59 1.96457 -0.00013 0.00000 -0.14143 -0.14131 1.82326 D60 -2.18210 0.00239 0.00000 -0.11373 -0.11416 -2.29626 D61 -0.14737 0.00005 0.00000 -0.14788 -0.14798 -0.29534 D62 -0.15194 0.00190 0.00000 0.04529 0.04387 -0.10807 D63 -1.92584 0.00359 0.00000 0.06123 0.05976 -1.86607 D64 1.70816 0.00707 0.00000 0.12029 0.11833 1.82649 D65 1.71614 -0.00186 0.00000 -0.06826 -0.06830 1.64784 D66 -0.05776 -0.00017 0.00000 -0.05232 -0.05240 -0.11016 D67 -2.70694 0.00331 0.00000 0.00673 0.00616 -2.70078 D68 -1.89477 -0.00540 0.00000 -0.10171 -0.10223 -1.99700 D69 2.61452 -0.00371 0.00000 -0.08577 -0.08633 2.52819 D70 -0.03466 -0.00022 0.00000 -0.02671 -0.02777 -0.06243 D71 1.26761 0.00017 0.00000 0.01782 0.01467 1.28228 D72 -1.86551 -0.00078 0.00000 -0.00473 -0.00851 -1.87402 D73 -0.41034 -0.00095 0.00000 0.01840 0.01882 -0.39151 D74 2.73973 -0.00190 0.00000 -0.00415 -0.00436 2.73537 D75 -3.11228 0.00122 0.00000 0.04385 0.04590 -3.06638 D76 0.03779 0.00027 0.00000 0.02130 0.02272 0.06050 D77 -1.18111 0.00030 0.00000 0.05174 0.05136 -1.12975 D78 1.97485 0.00159 0.00000 0.06101 0.06010 2.03495 D79 -3.13521 -0.00113 0.00000 0.01445 0.01545 -3.11976 D80 0.02075 0.00016 0.00000 0.02372 0.02419 0.04493 D81 0.46569 0.00103 0.00000 0.05879 0.05791 0.52360 D82 -2.66153 0.00232 0.00000 0.06805 0.06665 -2.59488 D83 0.00329 -0.00005 0.00000 -0.01086 -0.01111 -0.00782 D84 -3.12742 0.00100 0.00000 -0.00330 -0.00364 -3.13105 D85 -0.02509 -0.00012 0.00000 -0.00550 -0.00594 -0.03103 D86 3.12322 -0.00087 0.00000 -0.02340 -0.02425 3.09897 Item Value Threshold Converged? Maximum Force 0.008500 0.000450 NO RMS Force 0.002494 0.000300 NO Maximum Displacement 0.507745 0.001800 NO RMS Displacement 0.118638 0.001200 NO Predicted change in Energy=-9.420693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.211326 0.682816 -0.761977 2 6 0 -1.347531 1.371154 0.090866 3 6 0 -1.350726 -1.324378 0.211968 4 6 0 -2.241116 -0.710212 -0.663266 5 1 0 -2.730719 1.197833 -1.582201 6 1 0 -2.819791 -1.307949 -1.382697 7 6 0 -1.133491 0.846712 1.463000 8 1 0 -0.265135 1.357174 1.957472 9 1 0 -2.052107 1.123517 2.055326 10 6 0 -0.959908 -0.665396 1.491175 11 1 0 0.102471 -0.911394 1.758190 12 1 0 -1.575241 -1.112565 2.320336 13 1 0 -1.228384 -2.420890 0.175808 14 1 0 -1.144370 2.439290 -0.083508 15 6 0 0.328868 -0.751781 -1.092549 16 1 0 -0.110412 -1.347078 -1.898468 17 6 0 0.379154 0.655474 -1.044908 18 1 0 0.080880 1.351287 -1.833119 19 6 0 1.544273 0.984777 -0.172190 20 8 0 2.042291 2.024002 0.231053 21 6 0 1.487779 -1.287612 -0.340164 22 8 0 1.943309 -2.400424 -0.131224 23 8 0 2.189744 -0.203997 0.227013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395455 0.000000 3 C 2.391239 2.698253 0.000000 4 C 1.396838 2.387320 1.391413 0.000000 5 H 1.098990 2.177705 3.388948 2.173658 0.000000 6 H 2.172249 3.393602 2.168266 1.099879 2.515289 7 C 2.477723 1.484455 2.515135 2.858646 3.456540 8 H 3.411426 2.157776 3.378759 3.879028 4.316686 9 H 2.856005 2.101632 3.143579 3.284666 3.701032 10 C 2.908679 2.501730 1.491095 2.507014 4.006623 11 H 3.774441 3.176870 2.161745 3.375844 4.861483 12 H 3.623348 3.345333 2.130841 3.083368 4.680049 13 H 3.388009 3.794867 1.103909 2.157798 4.294504 14 H 2.164236 1.101178 3.780884 3.385016 2.510736 15 C 2.935972 2.952565 2.202424 2.605922 3.660850 16 H 3.134632 3.588411 2.448027 2.543859 3.666415 17 C 2.606028 2.187148 2.914109 2.979356 3.202209 18 H 2.616947 2.396345 3.659380 3.318132 2.826941 19 C 3.813601 2.929337 3.723009 4.176519 4.506559 20 O 4.569261 3.454960 4.767030 5.159778 5.172240 21 C 4.212350 3.910730 2.891940 3.787142 5.051318 22 O 5.212026 5.010365 3.482288 4.544150 6.074482 23 O 4.597169 3.874526 3.713544 4.547678 5.426725 6 7 8 9 10 6 H 0.000000 7 C 3.947678 0.000000 8 H 4.978542 1.122104 0.000000 9 H 4.280347 1.127531 1.804838 0.000000 10 C 3.482984 1.522300 2.188820 2.170570 0.000000 11 H 4.308369 2.169257 2.306783 2.978483 1.122703 12 H 3.911462 2.183790 2.819160 2.301672 1.125213 13 H 2.490010 3.513274 4.286718 4.095599 2.209984 14 H 4.305430 2.219934 2.471767 2.670179 3.486076 15 C 3.210539 3.350299 3.755417 4.369772 2.888605 16 H 2.758312 4.142326 4.712238 5.050396 3.560338 17 C 3.768604 2.935007 3.149885 3.967561 3.157451 18 H 3.960847 3.548759 3.806356 4.440892 4.025069 19 C 5.076118 3.140594 2.819237 4.232615 3.429399 20 O 6.111131 3.604066 2.957938 4.571973 4.223028 21 C 4.431980 3.831161 3.917490 4.907414 3.119636 22 O 5.044483 4.748910 4.833158 5.758690 3.751156 23 O 5.376367 3.698047 3.384993 4.806072 3.425099 11 12 13 14 15 11 H 0.000000 12 H 1.780785 0.000000 13 H 2.560017 2.535947 0.000000 14 H 4.021635 4.310428 4.867818 0.000000 15 C 2.864166 3.924740 2.611454 3.656710 0.000000 16 H 3.688670 4.472027 2.589508 4.324318 1.094007 17 C 3.223195 4.274399 3.679448 2.535235 1.408958 18 H 4.244725 5.105340 4.469819 2.397108 2.243398 19 C 3.066044 4.510310 4.405372 3.058149 2.310823 20 O 3.835570 5.223954 5.518825 3.228966 3.520328 21 C 2.542382 4.060910 2.987991 4.569888 1.481983 22 O 3.029155 4.477602 3.186585 5.740982 2.499718 23 O 2.683584 4.402569 4.074413 4.266112 2.346097 16 17 18 19 20 16 H 0.000000 17 C 2.231244 0.000000 18 H 2.705926 1.092886 0.000000 19 C 3.339994 1.492507 2.243776 0.000000 20 O 4.531353 2.503392 2.925830 1.220908 0.000000 21 C 2.232949 2.345484 3.342464 2.279289 3.405959 22 O 2.906968 3.552451 4.521109 3.408885 4.440336 23 O 3.333920 2.373755 3.333221 1.410383 2.232877 21 22 23 21 C 0.000000 22 O 1.220457 0.000000 23 O 1.410201 2.239052 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 2.308185 -0.359621 -0.877543 2 6 0 1.572892 -1.234527 -0.076807 3 6 0 1.231455 1.413710 0.311564 4 6 0 2.160949 1.009247 -0.641578 5 1 0 2.859253 -0.720669 -1.757172 6 1 0 2.630378 1.744263 -1.311744 7 6 0 1.343556 -0.876371 1.345422 8 1 0 0.567475 -1.542205 1.807461 9 1 0 2.311525 -1.084255 1.885003 10 6 0 0.976774 0.589762 1.527957 11 1 0 -0.097925 0.666230 1.843609 12 1 0 1.559212 1.033364 2.382408 13 1 0 0.966891 2.482751 0.387550 14 1 0 1.503468 -2.298614 -0.351564 15 6 0 -0.406862 0.750702 -1.002593 16 1 0 -0.078435 1.473092 -1.755680 17 6 0 -0.272688 -0.648878 -1.093895 18 1 0 0.083870 -1.220647 -1.954329 19 6 0 -1.352322 -1.211385 -0.230439 20 8 0 -1.696331 -2.341117 0.079365 21 6 0 -1.596823 1.054023 -0.172979 22 8 0 -2.184600 2.071619 0.156465 23 8 0 -2.131120 -0.162163 0.300396 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2165002 0.8426196 0.6563200 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 467.5625565888 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999139 -0.004155 -0.035511 -0.021037 Ang= -4.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.469257097809E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000461496 0.004387149 0.003290940 2 6 -0.005725789 0.003159854 -0.007170696 3 6 -0.004853248 -0.004123424 0.003501733 4 6 -0.000014400 -0.003371656 0.000040918 5 1 0.000116047 -0.000048031 0.000023843 6 1 0.000135350 0.000202664 -0.000199763 7 6 0.000907913 -0.001706626 0.000599760 8 1 0.001051744 -0.001278318 -0.001197119 9 1 0.000767309 0.000112826 0.001047876 10 6 0.003604537 0.000129523 -0.001298656 11 1 0.002300953 -0.001259629 -0.002427262 12 1 -0.002405496 0.001437160 -0.001055621 13 1 0.002279536 0.001060152 0.000270803 14 1 0.000021613 0.000901563 0.002371051 15 6 -0.004581437 0.000868153 -0.009292915 16 1 -0.000358650 0.000150120 0.000470074 17 6 0.009734013 -0.007380326 0.003335584 18 1 -0.001175669 -0.000760434 0.000467721 19 6 0.000475344 0.004043299 0.001121029 20 8 -0.000598845 -0.000872671 0.000287784 21 6 -0.000858864 0.002604342 0.005354174 22 8 -0.000534680 0.001329089 0.000264025 23 8 -0.000748777 0.000415218 0.000194718 ------------------------------------------------------------------- Cartesian Forces: Max 0.009734013 RMS 0.002892092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005964654 RMS 0.001612128 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 --- -0.07360 -0.00027 0.00200 0.00848 0.01107 Eigenvalues --- 0.01185 0.01344 0.01490 0.01755 0.02005 Eigenvalues --- 0.02266 0.02575 0.02723 0.02862 0.03218 Eigenvalues --- 0.03292 0.03356 0.03753 0.03860 0.03988 Eigenvalues --- 0.04122 0.04217 0.04520 0.05093 0.05565 Eigenvalues --- 0.06859 0.07104 0.07171 0.08210 0.08236 Eigenvalues --- 0.08450 0.09173 0.09926 0.10132 0.11584 Eigenvalues --- 0.11949 0.12951 0.13718 0.16650 0.28192 Eigenvalues --- 0.29219 0.30334 0.31332 0.32160 0.32300 Eigenvalues --- 0.32610 0.32728 0.33072 0.34742 0.35452 Eigenvalues --- 0.36341 0.36487 0.36622 0.38854 0.40539 Eigenvalues --- 0.40970 0.43432 0.50182 0.56931 0.67380 Eigenvalues --- 0.90315 1.14489 1.16830 Eigenvectors required to have negative eigenvalues: R10 R6 D69 R1 D82 1 -0.56256 -0.54756 -0.15847 0.15205 0.14409 D30 D67 D4 D29 D35 1 0.14068 0.13590 -0.12593 0.12463 -0.12089 RFO step: Lambda0=2.515887298D-04 Lambda=-3.82087323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09769196 RMS(Int)= 0.00820272 Iteration 2 RMS(Cart)= 0.00792283 RMS(Int)= 0.00107301 Iteration 3 RMS(Cart)= 0.00008678 RMS(Int)= 0.00106954 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00106954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63703 -0.00156 0.00000 0.00025 0.00042 2.63744 R2 2.63964 0.00556 0.00000 -0.00096 -0.00049 2.63915 R3 2.07679 -0.00010 0.00000 0.00047 0.00047 2.07726 R4 2.80521 0.00139 0.00000 0.00818 0.00799 2.81320 R5 2.08093 0.00050 0.00000 0.00153 0.00153 2.08246 R6 4.13311 0.00141 0.00000 -0.00261 -0.00289 4.13022 R7 2.62939 0.00088 0.00000 0.00836 0.00863 2.63802 R8 2.81776 -0.00343 0.00000 0.00034 0.00025 2.81802 R9 2.08609 -0.00081 0.00000 -0.00303 -0.00303 2.08305 R10 4.16198 -0.00087 0.00000 -0.08418 -0.08398 4.07800 R11 2.07847 -0.00005 0.00000 -0.00121 -0.00121 2.07726 R12 2.12047 -0.00030 0.00000 0.00200 0.00200 2.12247 R13 2.13073 -0.00005 0.00000 -0.00221 -0.00221 2.12851 R14 2.87673 -0.00096 0.00000 0.00159 0.00126 2.87799 R15 2.12160 0.00188 0.00000 0.00083 0.00083 2.12243 R16 2.12634 -0.00003 0.00000 0.00103 0.00103 2.12737 R17 2.06737 -0.00028 0.00000 -0.00121 -0.00121 2.06617 R18 2.66255 -0.00328 0.00000 -0.00437 -0.00423 2.65832 R19 2.80054 0.00120 0.00000 0.01170 0.01162 2.81216 R20 2.06526 -0.00050 0.00000 -0.00055 -0.00055 2.06471 R21 2.82043 0.00020 0.00000 -0.01097 -0.01073 2.80970 R22 2.30718 -0.00089 0.00000 -0.00033 -0.00033 2.30685 R23 2.66524 -0.00117 0.00000 0.00027 0.00015 2.66539 R24 2.30633 -0.00137 0.00000 -0.00011 -0.00011 2.30622 R25 2.66489 0.00051 0.00000 0.00105 0.00073 2.66563 A1 2.05098 0.00031 0.00000 0.00958 0.00775 2.05872 A2 2.11475 -0.00023 0.00000 -0.00421 -0.00332 2.11143 A3 2.10600 -0.00016 0.00000 -0.00380 -0.00290 2.10310 A4 2.07134 -0.00068 0.00000 0.01677 0.01529 2.08663 A5 2.08966 0.00121 0.00000 0.00616 0.00579 2.09546 A6 1.58070 0.00393 0.00000 0.02460 0.02531 1.60601 A7 2.05156 -0.00021 0.00000 -0.02339 -0.02149 2.03007 A8 1.82406 -0.00596 0.00000 -0.06339 -0.06434 1.75972 A9 1.66044 0.00139 0.00000 0.04163 0.04121 1.70165 A10 2.10865 -0.00003 0.00000 -0.02040 -0.02207 2.08657 A11 2.08146 0.00114 0.00000 0.01657 0.01715 2.09860 A12 1.57147 0.00288 0.00000 0.02654 0.02734 1.59881 A13 2.02421 -0.00043 0.00000 0.00143 0.00269 2.02690 A14 1.76538 -0.00529 0.00000 0.00920 0.00810 1.77349 A15 1.72574 0.00075 0.00000 -0.03018 -0.03004 1.69570 A16 2.06122 -0.00063 0.00000 0.00199 0.00020 2.06142 A17 2.10246 0.00003 0.00000 -0.00046 0.00034 2.10281 A18 2.10394 0.00059 0.00000 0.00239 0.00312 2.10706 A19 1.93712 -0.00073 0.00000 -0.01197 -0.00944 1.92768 A20 1.85603 0.00096 0.00000 0.01258 0.01396 1.86998 A21 1.96543 0.00061 0.00000 0.01900 0.01246 1.97790 A22 1.86221 0.00030 0.00000 -0.00604 -0.00699 1.85522 A23 1.93422 -0.00008 0.00000 -0.01348 -0.01165 1.92256 A24 1.90395 -0.00105 0.00000 -0.00010 0.00162 1.90558 A25 1.97493 0.00178 0.00000 0.01332 0.00701 1.98194 A26 1.93394 -0.00238 0.00000 -0.00879 -0.00724 1.92671 A27 1.88937 -0.00040 0.00000 -0.01740 -0.01518 1.87419 A28 1.90704 0.00101 0.00000 0.00584 0.00800 1.91504 A29 1.92413 -0.00173 0.00000 -0.01587 -0.01421 1.90993 A30 1.82879 0.00166 0.00000 0.02313 0.02219 1.85099 A31 1.55945 0.00039 0.00000 0.00397 0.00437 1.56382 A32 1.84093 0.00209 0.00000 0.03825 0.03679 1.87772 A33 1.77384 -0.00353 0.00000 -0.03027 -0.02923 1.74462 A34 2.19287 0.00039 0.00000 0.00247 0.00254 2.19541 A35 2.08433 0.00269 0.00000 0.01226 0.01190 2.09623 A36 1.89236 -0.00254 0.00000 -0.02105 -0.02084 1.87152 A37 1.89253 -0.00031 0.00000 -0.01963 -0.02074 1.87178 A38 1.52150 0.00110 0.00000 0.01000 0.01071 1.53222 A39 1.81363 -0.00325 0.00000 -0.04700 -0.04633 1.76729 A40 2.21652 -0.00189 0.00000 -0.00741 -0.00751 2.20901 A41 1.84212 0.00334 0.00000 0.02391 0.02314 1.86525 A42 2.08783 -0.00048 0.00000 0.01155 0.01104 2.09887 A43 2.34530 0.00108 0.00000 -0.00408 -0.00426 2.34104 A44 1.91432 -0.00174 0.00000 -0.00906 -0.00872 1.90560 A45 2.02337 0.00067 0.00000 0.01317 0.01302 2.03639 A46 2.35812 -0.00019 0.00000 -0.00555 -0.00548 2.35264 A47 1.89191 0.00103 0.00000 0.00877 0.00860 1.90050 A48 2.03308 -0.00085 0.00000 -0.00310 -0.00303 2.03004 A49 1.88181 -0.00007 0.00000 -0.00007 -0.00036 1.88145 D1 -0.61340 0.00139 0.00000 0.00505 0.00586 -0.60754 D2 2.93247 0.00059 0.00000 0.01168 0.01192 2.94439 D3 1.25271 -0.00335 0.00000 -0.05096 -0.05120 1.20151 D4 2.68931 0.00196 0.00000 -0.00556 -0.00500 2.68432 D5 -0.04800 0.00116 0.00000 0.00107 0.00107 -0.04694 D6 -1.72776 -0.00279 0.00000 -0.06158 -0.06205 -1.78982 D7 -0.07125 0.00065 0.00000 0.05795 0.05772 -0.01354 D8 -3.02523 0.00070 0.00000 0.03437 0.03408 -2.99115 D9 2.91007 0.00008 0.00000 0.06845 0.06847 2.97854 D10 -0.04391 0.00013 0.00000 0.04488 0.04483 0.00092 D11 2.93001 -0.00125 0.00000 -0.15923 -0.15992 2.77009 D12 -1.33437 -0.00073 0.00000 -0.16537 -0.16520 -1.49957 D13 0.75001 -0.00105 0.00000 -0.14653 -0.14657 0.60343 D14 -0.60707 -0.00014 0.00000 -0.15914 -0.15984 -0.76690 D15 1.41174 0.00039 0.00000 -0.16528 -0.16512 1.24662 D16 -2.78707 0.00006 0.00000 -0.14644 -0.14649 -2.93356 D17 1.20536 -0.00215 0.00000 -0.15672 -0.15626 1.04910 D18 -3.05902 -0.00163 0.00000 -0.16286 -0.16155 3.06262 D19 -0.97464 -0.00195 0.00000 -0.14402 -0.14292 -1.11756 D20 -0.96706 0.00217 0.00000 -0.03702 -0.03599 -1.00305 D21 1.27076 0.00051 0.00000 -0.04504 -0.04406 1.22670 D22 -2.92075 0.00002 0.00000 -0.03453 -0.03387 -2.95461 D23 1.12538 0.00170 0.00000 -0.02216 -0.02332 1.10205 D24 -2.91999 0.00003 0.00000 -0.03018 -0.03139 -2.95138 D25 -0.82831 -0.00046 0.00000 -0.01967 -0.02120 -0.84951 D26 -3.06008 0.00044 0.00000 -0.04854 -0.04917 -3.10925 D27 -0.82226 -0.00123 0.00000 -0.05655 -0.05724 -0.87950 D28 1.26942 -0.00172 0.00000 -0.04604 -0.04705 1.22237 D29 0.59595 -0.00185 0.00000 0.01557 0.01450 0.61045 D30 -2.73342 -0.00196 0.00000 0.03885 0.03789 -2.69553 D31 -2.95136 -0.00004 0.00000 0.00929 0.00894 -2.94242 D32 0.00246 -0.00015 0.00000 0.03257 0.03232 0.03478 D33 -1.20235 0.00258 0.00000 -0.00864 -0.00797 -1.21033 D34 1.75146 0.00247 0.00000 0.01464 0.01541 1.76687 D35 -0.40902 0.00136 0.00000 -0.15360 -0.15314 -0.56216 D36 -2.55788 0.00054 0.00000 -0.16435 -0.16326 -2.72115 D37 1.72906 0.00004 0.00000 -0.17746 -0.17735 1.55171 D38 3.12565 -0.00074 0.00000 -0.15110 -0.15133 2.97432 D39 0.97678 -0.00157 0.00000 -0.16185 -0.16145 0.81534 D40 -1.01946 -0.00206 0.00000 -0.17496 -0.17554 -1.19500 D41 1.28042 0.00149 0.00000 -0.12164 -0.12182 1.15859 D42 -0.86845 0.00067 0.00000 -0.13239 -0.13195 -1.00039 D43 -2.86469 0.00018 0.00000 -0.14550 -0.14603 -3.01073 D44 -1.06995 -0.00110 0.00000 -0.07320 -0.07359 -1.14354 D45 1.14629 -0.00014 0.00000 -0.06182 -0.06138 1.08491 D46 3.11971 -0.00358 0.00000 -0.08351 -0.08377 3.03594 D47 3.09292 -0.00109 0.00000 -0.05952 -0.05865 3.03428 D48 -0.97403 -0.00013 0.00000 -0.04814 -0.04644 -1.02046 D49 0.99939 -0.00357 0.00000 -0.06983 -0.06883 0.93056 D50 1.01844 0.00065 0.00000 -0.05429 -0.05447 0.96397 D51 -3.04851 0.00160 0.00000 -0.04291 -0.04226 -3.09077 D52 -1.07509 -0.00183 0.00000 -0.06460 -0.06464 -1.13974 D53 -0.23306 -0.00034 0.00000 0.20383 0.20449 -0.02856 D54 1.93061 -0.00141 0.00000 0.20625 0.20616 2.13677 D55 -2.35166 0.00020 0.00000 0.22856 0.22940 -2.12226 D56 -2.41465 0.00021 0.00000 0.21573 0.21664 -2.19801 D57 -0.25098 -0.00086 0.00000 0.21815 0.21831 -0.03267 D58 1.74993 0.00075 0.00000 0.24045 0.24154 1.99148 D59 1.82326 0.00054 0.00000 0.23102 0.23088 2.05414 D60 -2.29626 -0.00054 0.00000 0.23344 0.23255 -2.06371 D61 -0.29534 0.00107 0.00000 0.25575 0.25579 -0.03956 D62 -0.10807 -0.00133 0.00000 0.05992 0.05992 -0.04815 D63 -1.86607 -0.00164 0.00000 0.06638 0.06617 -1.79991 D64 1.82649 -0.00360 0.00000 0.00924 0.00899 1.83548 D65 1.64784 0.00098 0.00000 0.09600 0.09606 1.74391 D66 -0.11016 0.00067 0.00000 0.10245 0.10231 -0.00785 D67 -2.70078 -0.00130 0.00000 0.04531 0.04513 -2.65565 D68 -1.99700 0.00275 0.00000 0.08561 0.08566 -1.91133 D69 2.52819 0.00244 0.00000 0.09206 0.09191 2.62009 D70 -0.06243 0.00048 0.00000 0.03492 0.03473 -0.02770 D71 1.28228 -0.00044 0.00000 -0.06603 -0.06543 1.21686 D72 -1.87402 -0.00037 0.00000 -0.05497 -0.05419 -1.92821 D73 -0.39151 0.00046 0.00000 -0.05616 -0.05618 -0.44770 D74 2.73537 0.00054 0.00000 -0.04509 -0.04495 2.69042 D75 -3.06638 -0.00054 0.00000 -0.04406 -0.04409 -3.11047 D76 0.06050 -0.00047 0.00000 -0.03299 -0.03286 0.02765 D77 -1.12975 0.00030 0.00000 -0.05564 -0.05664 -1.18639 D78 2.03495 -0.00069 0.00000 -0.05781 -0.05926 1.97568 D79 -3.11976 0.00066 0.00000 -0.02379 -0.02316 3.14026 D80 0.04493 -0.00033 0.00000 -0.02595 -0.02579 0.01915 D81 0.52360 -0.00046 0.00000 -0.06813 -0.06855 0.45506 D82 -2.59488 -0.00145 0.00000 -0.07030 -0.07117 -2.66605 D83 -0.00782 0.00017 0.00000 0.00665 0.00604 -0.00178 D84 -3.13105 -0.00063 0.00000 0.00512 0.00413 -3.12692 D85 -0.03103 0.00015 0.00000 0.01502 0.01554 -0.01549 D86 3.09897 0.00021 0.00000 0.02370 0.02439 3.12336 Item Value Threshold Converged? Maximum Force 0.005965 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.480344 0.001800 NO RMS Displacement 0.099848 0.001200 NO Predicted change in Energy=-3.172197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.238089 0.685944 -0.738309 2 6 0 -1.337004 1.360078 0.087220 3 6 0 -1.342454 -1.347726 0.155229 4 6 0 -2.246187 -0.709981 -0.696424 5 1 0 -2.819790 1.224616 -1.499747 6 1 0 -2.833771 -1.286304 -1.425071 7 6 0 -1.012487 0.803251 1.429162 8 1 0 -0.031977 1.209991 1.796112 9 1 0 -1.797920 1.179443 2.143489 10 6 0 -0.994280 -0.719252 1.461965 11 1 0 0.009839 -1.078819 1.813964 12 1 0 -1.740094 -1.086430 2.221089 13 1 0 -1.184666 -2.436263 0.082657 14 1 0 -1.166808 2.440470 -0.047564 15 6 0 0.328918 -0.751346 -1.072673 16 1 0 -0.051504 -1.379927 -1.882376 17 6 0 0.374472 0.654635 -1.074729 18 1 0 0.045952 1.315372 -1.880500 19 6 0 1.505747 1.051002 -0.195090 20 8 0 1.980686 2.121832 0.148332 21 6 0 1.454691 -1.227610 -0.223941 22 8 0 1.888831 -2.323237 0.093072 23 8 0 2.136410 -0.109381 0.300069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395675 0.000000 3 C 2.395076 2.708664 0.000000 4 C 1.396577 2.392876 1.395982 0.000000 5 H 1.099241 2.176113 3.396824 2.171869 0.000000 6 H 2.171691 3.395685 2.173740 1.099241 2.512070 7 C 2.492748 1.488683 2.521604 2.886174 3.467333 8 H 3.400712 2.155443 3.309345 3.847304 4.316804 9 H 2.956696 2.115022 3.247648 3.440345 3.784102 10 C 2.891858 2.516148 1.491229 2.495195 3.985329 11 H 3.831667 3.277782 2.156945 3.395253 4.928823 12 H 3.485305 3.271282 2.119947 2.984917 4.511242 13 H 3.395860 3.799400 1.102305 2.171139 4.310414 14 H 2.168670 1.101989 3.797684 3.392847 2.513858 15 C 2.960933 2.928952 2.157984 2.602775 3.741815 16 H 3.218364 3.611018 2.412348 2.583010 3.820138 17 C 2.634318 2.185618 2.910340 2.978782 3.272434 18 H 2.630137 2.405512 3.628217 3.279938 2.892350 19 C 3.800613 2.873406 3.740170 4.174854 4.521343 20 O 4.543783 3.404566 4.804284 5.157444 5.154195 21 C 4.190809 3.819229 2.825281 3.766653 5.090410 22 O 5.174730 4.896209 3.375898 4.508245 6.107000 23 O 4.565852 3.777462 3.695534 4.534410 5.439007 6 7 8 9 10 6 H 0.000000 7 C 3.978688 0.000000 8 H 4.945458 1.123160 0.000000 9 H 4.459542 1.126361 1.800044 0.000000 10 C 3.469906 1.522966 2.181664 2.171487 0.000000 11 H 4.315149 2.176100 2.289262 2.911414 1.123142 12 H 3.811897 2.174272 2.893409 2.267939 1.125756 13 H 2.513005 3.512432 4.190440 4.206714 2.210626 14 H 4.308728 2.210208 2.490193 2.605610 3.506036 15 C 3.226912 3.236560 3.493854 4.312202 2.859419 16 H 2.821152 4.081181 4.498815 5.080152 3.536939 17 C 3.766006 2.866220 2.952178 3.918117 3.193097 18 H 3.907549 3.512325 3.678948 4.428412 4.048932 19 C 5.080085 3.006839 2.520865 4.049650 3.482782 20 O 6.104915 3.512587 2.756347 4.375685 4.318312 21 C 4.453881 3.597793 3.497526 4.688081 3.016316 22 O 5.067835 4.469644 4.367328 5.483167 3.571970 23 O 5.391099 3.467463 2.946318 4.531911 3.394579 11 12 13 14 15 11 H 0.000000 12 H 1.796684 0.000000 13 H 2.503382 2.589101 0.000000 14 H 4.151528 4.232549 4.878504 0.000000 15 C 2.922623 3.904096 2.542572 3.670931 0.000000 16 H 3.709092 4.447011 2.502250 4.382451 1.093369 17 C 3.388565 4.285454 3.650220 2.572901 1.406720 18 H 4.402559 5.077564 4.409442 2.469066 2.236957 19 C 3.287884 4.576245 4.413217 3.015781 2.324551 20 O 4.111295 5.332305 5.549775 3.169641 3.531904 21 C 2.502557 4.025512 2.919084 4.512003 1.488132 22 O 2.835606 4.384888 3.075592 5.661238 2.502625 23 O 2.784600 4.435338 4.060935 4.187342 2.358721 16 17 18 19 20 16 H 0.000000 17 C 2.230065 0.000000 18 H 2.697061 1.092596 0.000000 19 C 3.343858 1.486827 2.245328 0.000000 20 O 4.529447 2.495690 2.917144 1.220731 0.000000 21 C 2.245492 2.330999 3.345966 2.279366 3.410868 22 O 2.925257 3.539034 4.531078 3.408120 4.446362 23 O 3.341306 2.361824 3.339882 1.410463 2.241782 21 22 23 21 C 0.000000 22 O 1.220399 0.000000 23 O 1.410589 2.237253 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 2.315379 -0.582160 -0.742075 2 6 0 1.448371 -1.321665 0.063739 3 6 0 1.303548 1.380366 0.185868 4 6 0 2.245962 0.810942 -0.672256 5 1 0 2.930270 -1.072300 -1.510192 6 1 0 2.804826 1.433524 -1.385273 7 6 0 1.086002 -0.810994 1.414324 8 1 0 0.127464 -1.278636 1.766469 9 1 0 1.887031 -1.157672 2.126262 10 6 0 0.983365 0.707199 1.477415 11 1 0 -0.041077 1.003535 1.829763 12 1 0 1.703438 1.099505 2.248725 13 1 0 1.086160 2.459777 0.133998 14 1 0 1.338997 -2.406845 -0.093745 15 6 0 -0.325331 0.717665 -1.064922 16 1 0 0.024254 1.382620 -1.859327 17 6 0 -0.292979 -0.688353 -1.095374 18 1 0 0.076128 -1.313429 -1.911956 19 6 0 -1.405500 -1.164386 -0.231461 20 8 0 -1.822359 -2.266569 0.087295 21 6 0 -1.480487 1.113683 -0.214438 22 8 0 -1.976379 2.176993 0.121472 23 8 0 -2.102196 -0.050906 0.282527 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2151603 0.8695098 0.6694777 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 469.4863570012 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998989 0.028445 0.013070 0.032279 Ang= 5.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498412969106E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-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 -0.000320153 0.000040133 0.002326683 2 6 -0.001721624 0.000091622 -0.001890154 3 6 -0.001457926 0.000574322 0.000292336 4 6 -0.000979333 -0.000110884 0.000987868 5 1 0.000671251 0.000012608 -0.000384686 6 1 0.000233023 -0.000019036 -0.000378459 7 6 0.000403276 -0.000879994 -0.000936768 8 1 0.000756274 -0.000107542 -0.000876456 9 1 0.000053142 -0.000041602 0.000091470 10 6 0.001465137 -0.000025610 -0.001212272 11 1 0.000962217 -0.000533274 -0.000971130 12 1 -0.000445079 0.000360499 -0.000213299 13 1 0.000014161 -0.000053788 0.000692854 14 1 0.000545522 0.000025030 0.000579683 15 6 0.000404529 -0.003744208 -0.002069218 16 1 0.000598609 -0.000086652 -0.000362090 17 6 -0.001344296 0.002470375 0.001589330 18 1 0.000335102 -0.000448190 -0.000383476 19 6 0.000678412 0.001398946 -0.000630430 20 8 0.000685792 -0.001491568 0.001405547 21 6 -0.000554634 0.001057182 0.001874520 22 8 -0.000041475 0.000755089 0.000153302 23 8 -0.000941929 0.000756541 0.000314847 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744208 RMS 0.001023093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002763309 RMS 0.000816052 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 6 7 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07168 0.00141 0.00355 0.00734 0.01159 Eigenvalues --- 0.01274 0.01411 0.01536 0.01731 0.01979 Eigenvalues --- 0.02286 0.02707 0.02727 0.03042 0.03235 Eigenvalues --- 0.03277 0.03354 0.03779 0.03867 0.03970 Eigenvalues --- 0.04109 0.04259 0.04533 0.05166 0.05522 Eigenvalues --- 0.06840 0.07038 0.07139 0.08216 0.08235 Eigenvalues --- 0.08440 0.09194 0.10035 0.10178 0.11433 Eigenvalues --- 0.12259 0.12987 0.13686 0.16635 0.28241 Eigenvalues --- 0.29276 0.30391 0.31360 0.32161 0.32300 Eigenvalues --- 0.32618 0.32733 0.33115 0.34715 0.35561 Eigenvalues --- 0.36390 0.36491 0.36636 0.38951 0.40696 Eigenvalues --- 0.40995 0.43827 0.50262 0.56990 0.67609 Eigenvalues --- 0.90589 1.14487 1.16833 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D69 D67 1 0.54918 0.54878 -0.16761 0.15466 -0.14430 D82 D30 D4 D74 D1 1 -0.14279 -0.13783 0.13180 0.12621 0.11975 RFO step: Lambda0=1.699599976D-07 Lambda=-1.32996610D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04836611 RMS(Int)= 0.00106274 Iteration 2 RMS(Cart)= 0.00137910 RMS(Int)= 0.00019532 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00019532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63744 -0.00051 0.00000 0.00437 0.00433 2.64177 R2 2.63915 0.00125 0.00000 -0.00257 -0.00262 2.63653 R3 2.07726 -0.00008 0.00000 -0.00003 -0.00003 2.07723 R4 2.81320 -0.00118 0.00000 -0.00101 -0.00098 2.81223 R5 2.08246 0.00004 0.00000 -0.00006 -0.00006 2.08240 R6 4.13022 -0.00148 0.00000 -0.01783 -0.01787 4.11235 R7 2.63802 0.00034 0.00000 -0.00094 -0.00094 2.63708 R8 2.81802 -0.00218 0.00000 -0.00234 -0.00231 2.81570 R9 2.08305 0.00001 0.00000 0.00136 0.00136 2.08442 R10 4.07800 -0.00022 0.00000 0.00810 0.00813 4.08613 R11 2.07726 0.00014 0.00000 0.00019 0.00019 2.07746 R12 2.12247 0.00033 0.00000 0.00243 0.00243 2.12489 R13 2.12851 0.00001 0.00000 -0.00048 -0.00048 2.12804 R14 2.87799 -0.00092 0.00000 -0.00149 -0.00141 2.87658 R15 2.12243 0.00073 0.00000 0.00120 0.00120 2.12363 R16 2.12737 0.00003 0.00000 0.00126 0.00126 2.12863 R17 2.06617 0.00011 0.00000 0.00027 0.00027 2.06644 R18 2.65832 0.00155 0.00000 0.00745 0.00743 2.66575 R19 2.81216 -0.00001 0.00000 0.00004 0.00008 2.81224 R20 2.06471 -0.00009 0.00000 -0.00005 -0.00005 2.06466 R21 2.80970 0.00131 0.00000 0.00197 0.00194 2.81163 R22 2.30685 -0.00065 0.00000 0.00020 0.00020 2.30705 R23 2.66539 -0.00089 0.00000 -0.00272 -0.00275 2.66264 R24 2.30622 -0.00065 0.00000 0.00031 0.00031 2.30653 R25 2.66563 -0.00014 0.00000 -0.00439 -0.00438 2.66125 A1 2.05872 0.00029 0.00000 0.00104 0.00077 2.05950 A2 2.11143 -0.00034 0.00000 -0.00727 -0.00724 2.10419 A3 2.10310 0.00001 0.00000 0.00322 0.00321 2.10631 A4 2.08663 -0.00036 0.00000 0.00888 0.00886 2.09549 A5 2.09546 0.00064 0.00000 0.00489 0.00486 2.10031 A6 1.60601 0.00222 0.00000 0.02005 0.02021 1.62623 A7 2.03007 -0.00006 0.00000 -0.00479 -0.00502 2.02505 A8 1.75972 -0.00275 0.00000 -0.03469 -0.03507 1.72465 A9 1.70165 -0.00004 0.00000 -0.00793 -0.00801 1.69364 A10 2.08657 0.00005 0.00000 -0.00479 -0.00479 2.08178 A11 2.09860 0.00055 0.00000 0.00442 0.00399 2.10260 A12 1.59881 0.00200 0.00000 0.03629 0.03637 1.63519 A13 2.02690 -0.00045 0.00000 -0.00805 -0.00786 2.01904 A14 1.77349 -0.00276 0.00000 -0.02174 -0.02205 1.75143 A15 1.69570 0.00039 0.00000 0.00648 0.00640 1.70211 A16 2.06142 -0.00045 0.00000 -0.00227 -0.00248 2.05894 A17 2.10281 0.00019 0.00000 0.00082 0.00083 2.10364 A18 2.10706 0.00023 0.00000 -0.00136 -0.00134 2.10572 A19 1.92768 -0.00079 0.00000 -0.00652 -0.00625 1.92143 A20 1.86998 0.00018 0.00000 0.00686 0.00711 1.87709 A21 1.97790 0.00057 0.00000 0.00175 0.00091 1.97880 A22 1.85522 0.00035 0.00000 -0.00117 -0.00129 1.85393 A23 1.92256 0.00028 0.00000 -0.00013 0.00009 1.92265 A24 1.90558 -0.00062 0.00000 -0.00072 -0.00047 1.90511 A25 1.98194 0.00060 0.00000 -0.00116 -0.00203 1.97991 A26 1.92671 -0.00102 0.00000 -0.00017 0.00010 1.92681 A27 1.87419 0.00001 0.00000 -0.00329 -0.00308 1.87111 A28 1.91504 0.00065 0.00000 0.00701 0.00724 1.92228 A29 1.90993 -0.00078 0.00000 -0.00619 -0.00593 1.90400 A30 1.85099 0.00051 0.00000 0.00380 0.00368 1.85467 A31 1.56382 0.00084 0.00000 0.01148 0.01168 1.57549 A32 1.87772 -0.00016 0.00000 -0.00652 -0.00699 1.87073 A33 1.74462 -0.00119 0.00000 -0.01074 -0.01064 1.73397 A34 2.19541 -0.00012 0.00000 0.00406 0.00426 2.19968 A35 2.09623 0.00094 0.00000 0.00151 0.00151 2.09774 A36 1.87152 -0.00058 0.00000 -0.00337 -0.00354 1.86798 A37 1.87178 0.00009 0.00000 0.00599 0.00544 1.87722 A38 1.53222 0.00077 0.00000 0.02865 0.02887 1.56109 A39 1.76729 -0.00103 0.00000 -0.03061 -0.03033 1.73697 A40 2.20901 -0.00059 0.00000 -0.00671 -0.00673 2.20228 A41 1.86525 0.00011 0.00000 0.00182 0.00166 1.86691 A42 2.09887 0.00051 0.00000 0.00049 0.00066 2.09953 A43 2.34104 0.00258 0.00000 0.02483 0.02488 2.36592 A44 1.90560 -0.00063 0.00000 -0.00369 -0.00382 1.90178 A45 2.03639 -0.00193 0.00000 -0.02100 -0.02096 2.01543 A46 2.35264 0.00036 0.00000 0.00156 0.00157 2.35420 A47 1.90050 0.00017 0.00000 0.00074 0.00073 1.90123 A48 2.03004 -0.00053 0.00000 -0.00231 -0.00230 2.02774 A49 1.88145 0.00094 0.00000 0.00528 0.00517 1.88661 D1 -0.60754 0.00084 0.00000 0.01573 0.01584 -0.59171 D2 2.94439 0.00025 0.00000 -0.00786 -0.00791 2.93648 D3 1.20151 -0.00110 0.00000 -0.01119 -0.01139 1.19011 D4 2.68432 0.00117 0.00000 0.03805 0.03815 2.72247 D5 -0.04694 0.00058 0.00000 0.01446 0.01441 -0.03253 D6 -1.78982 -0.00077 0.00000 0.01112 0.01092 -1.77890 D7 -0.01354 0.00009 0.00000 0.00533 0.00537 -0.00817 D8 -2.99115 0.00028 0.00000 0.02466 0.02475 -2.96640 D9 2.97854 -0.00027 0.00000 -0.01781 -0.01791 2.96062 D10 0.00092 -0.00008 0.00000 0.00152 0.00147 0.00239 D11 2.77009 -0.00036 0.00000 -0.05971 -0.05988 2.71021 D12 -1.49957 -0.00025 0.00000 -0.06065 -0.06071 -1.56028 D13 0.60343 -0.00055 0.00000 -0.05580 -0.05585 0.54758 D14 -0.76690 0.00037 0.00000 -0.03491 -0.03503 -0.80193 D15 1.24662 0.00048 0.00000 -0.03585 -0.03585 1.21076 D16 -2.93356 0.00018 0.00000 -0.03100 -0.03100 -2.96456 D17 1.04910 -0.00123 0.00000 -0.06501 -0.06485 0.98425 D18 3.06262 -0.00112 0.00000 -0.06594 -0.06568 2.99694 D19 -1.11756 -0.00142 0.00000 -0.06109 -0.06082 -1.17838 D20 -1.00305 0.00088 0.00000 -0.02627 -0.02650 -1.02955 D21 1.22670 0.00055 0.00000 -0.02187 -0.02162 1.20508 D22 -2.95461 0.00115 0.00000 -0.01762 -0.01765 -2.97226 D23 1.10205 0.00062 0.00000 -0.01760 -0.01826 1.08379 D24 -2.95138 0.00029 0.00000 -0.01321 -0.01338 -2.96476 D25 -0.84951 0.00090 0.00000 -0.00895 -0.00940 -0.85892 D26 -3.10925 -0.00015 0.00000 -0.03377 -0.03396 3.13998 D27 -0.87950 -0.00048 0.00000 -0.02938 -0.02908 -0.90857 D28 1.22237 0.00012 0.00000 -0.02513 -0.02510 1.19727 D29 0.61045 -0.00078 0.00000 0.01321 0.01311 0.62356 D30 -2.69553 -0.00097 0.00000 -0.00595 -0.00609 -2.70162 D31 -2.94242 -0.00048 0.00000 -0.01187 -0.01193 -2.95435 D32 0.03478 -0.00067 0.00000 -0.03104 -0.03112 0.00366 D33 -1.21033 0.00124 0.00000 0.01782 0.01810 -1.19222 D34 1.76687 0.00105 0.00000 -0.00135 -0.00109 1.76578 D35 -0.56216 0.00059 0.00000 -0.05372 -0.05373 -0.61588 D36 -2.72115 0.00008 0.00000 -0.06197 -0.06185 -2.78300 D37 1.55171 0.00000 0.00000 -0.06455 -0.06456 1.48715 D38 2.97432 0.00007 0.00000 -0.03247 -0.03254 2.94178 D39 0.81534 -0.00044 0.00000 -0.04072 -0.04067 0.77467 D40 -1.19500 -0.00052 0.00000 -0.04330 -0.04338 -1.23837 D41 1.15859 0.00131 0.00000 -0.02521 -0.02536 1.13324 D42 -1.00039 0.00080 0.00000 -0.03346 -0.03348 -1.03388 D43 -3.01073 0.00071 0.00000 -0.03604 -0.03619 -3.04692 D44 -1.14354 -0.00072 0.00000 -0.05359 -0.05378 -1.19732 D45 1.08491 -0.00055 0.00000 -0.04624 -0.04627 1.03864 D46 3.03594 -0.00173 0.00000 -0.05640 -0.05656 2.97938 D47 3.03428 -0.00085 0.00000 -0.05457 -0.05431 2.97996 D48 -1.02046 -0.00069 0.00000 -0.04721 -0.04680 -1.06726 D49 0.93056 -0.00186 0.00000 -0.05738 -0.05709 0.87347 D50 0.96397 0.00021 0.00000 -0.04252 -0.04239 0.92158 D51 -3.09077 0.00037 0.00000 -0.03516 -0.03488 -3.12565 D52 -1.13974 -0.00080 0.00000 -0.04532 -0.04517 -1.18491 D53 -0.02856 -0.00012 0.00000 0.06942 0.06941 0.04084 D54 2.13677 -0.00053 0.00000 0.07374 0.07365 2.21041 D55 -2.12226 0.00001 0.00000 0.07876 0.07878 -2.04348 D56 -2.19801 0.00027 0.00000 0.07680 0.07689 -2.12112 D57 -0.03267 -0.00013 0.00000 0.08112 0.08113 0.04845 D58 1.99148 0.00041 0.00000 0.08614 0.08626 2.07774 D59 2.05414 0.00005 0.00000 0.07871 0.07867 2.13281 D60 -2.06371 -0.00036 0.00000 0.08304 0.08291 -1.98080 D61 -0.03956 0.00018 0.00000 0.08805 0.08804 0.04849 D62 -0.04815 -0.00012 0.00000 0.04368 0.04363 -0.00452 D63 -1.79991 -0.00095 0.00000 0.00391 0.00402 -1.79589 D64 1.83548 -0.00120 0.00000 0.01244 0.01241 1.84789 D65 1.74391 0.00080 0.00000 0.05559 0.05552 1.79942 D66 -0.00785 -0.00002 0.00000 0.01582 0.01591 0.00806 D67 -2.65565 -0.00028 0.00000 0.02435 0.02429 -2.63135 D68 -1.91133 0.00154 0.00000 0.05998 0.05997 -1.85136 D69 2.62009 0.00071 0.00000 0.02021 0.02036 2.64046 D70 -0.02770 0.00046 0.00000 0.02874 0.02875 0.00105 D71 1.21686 0.00039 0.00000 -0.00156 -0.00130 1.21556 D72 -1.92821 0.00056 0.00000 -0.00294 -0.00261 -1.93082 D73 -0.44770 -0.00010 0.00000 -0.00901 -0.00901 -0.45671 D74 2.69042 0.00006 0.00000 -0.01039 -0.01033 2.68010 D75 -3.11047 -0.00045 0.00000 -0.01412 -0.01425 -3.12472 D76 0.02765 -0.00028 0.00000 -0.01549 -0.01556 0.01209 D77 -1.18639 0.00003 0.00000 -0.02982 -0.03006 -1.21645 D78 1.97568 -0.00077 0.00000 -0.03841 -0.03871 1.93697 D79 3.14026 0.00031 0.00000 -0.02452 -0.02435 3.11591 D80 0.01915 -0.00049 0.00000 -0.03311 -0.03301 -0.01386 D81 0.45506 0.00044 0.00000 -0.01416 -0.01403 0.44103 D82 -2.66605 -0.00036 0.00000 -0.02274 -0.02268 -2.68873 D83 -0.00178 0.00031 0.00000 0.02336 0.02325 0.02147 D84 -3.12692 -0.00039 0.00000 0.01589 0.01597 -3.11095 D85 -0.01549 -0.00004 0.00000 -0.00543 -0.00531 -0.02080 D86 3.12336 0.00009 0.00000 -0.00651 -0.00634 3.11701 Item Value Threshold Converged? Maximum Force 0.002763 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.244612 0.001800 NO RMS Displacement 0.048436 0.001200 NO Predicted change in Energy=-7.698495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.264248 0.689514 -0.722780 2 6 0 -1.335290 1.351091 0.085713 3 6 0 -1.357823 -1.354503 0.126058 4 6 0 -2.278594 -0.705374 -0.697461 5 1 0 -2.846231 1.242915 -1.473335 6 1 0 -2.871309 -1.271149 -1.430362 7 6 0 -0.952088 0.777070 1.404156 8 1 0 0.068642 1.142413 1.702504 9 1 0 -1.668477 1.182983 2.172364 10 6 0 -0.994803 -0.744218 1.435976 11 1 0 -0.012259 -1.151361 1.798900 12 1 0 -1.769174 -1.075476 2.183937 13 1 0 -1.210382 -2.444945 0.049477 14 1 0 -1.154823 2.430581 -0.042525 15 6 0 0.342931 -0.754391 -1.066744 16 1 0 0.008710 -1.404764 -1.879813 17 6 0 0.361332 0.656004 -1.086465 18 1 0 0.038221 1.293779 -1.912634 19 6 0 1.470617 1.088253 -0.194079 20 8 0 1.951604 2.158577 0.142822 21 6 0 1.439800 -1.191900 -0.161139 22 8 0 1.876914 -2.271691 0.203214 23 8 0 2.085241 -0.053052 0.358154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397965 0.000000 3 C 2.391681 2.705989 0.000000 4 C 1.395192 2.394208 1.395482 0.000000 5 H 1.099223 2.173770 3.394112 2.172561 0.000000 6 H 2.171036 3.396171 2.172563 1.099343 2.514556 7 C 2.500657 1.488166 2.518285 2.893796 3.476312 8 H 3.395511 2.151415 3.279417 3.831927 4.311907 9 H 2.996716 2.119761 3.274554 3.489130 3.831686 10 C 2.885707 2.515842 1.490006 2.490217 3.980022 11 H 3.849565 3.308730 2.156435 3.401029 4.946866 12 H 3.436465 3.237133 2.117057 2.949396 4.462133 13 H 3.395858 3.798264 1.103026 2.173730 4.312224 14 H 2.173679 1.101958 3.794271 3.394998 2.513688 15 C 3.000092 2.928760 2.162285 2.647860 3.784878 16 H 3.300161 3.642028 2.427644 2.668119 3.914858 17 C 2.650860 2.176160 2.909956 2.995643 3.283686 18 H 2.661250 2.425532 3.621961 3.292550 2.918156 19 C 3.793117 2.832046 3.750949 4.186535 4.505063 20 O 4.547617 3.385110 4.826420 5.177149 5.144864 21 C 4.192270 3.772117 2.817023 3.788245 5.101004 22 O 5.174498 4.843203 3.363140 4.531314 6.121387 23 O 4.542893 3.707543 3.688134 4.536838 5.417868 6 7 8 9 10 6 H 0.000000 7 C 3.989123 0.000000 8 H 4.927823 1.124445 0.000000 9 H 4.522079 1.126109 1.799999 0.000000 10 C 3.466241 1.522220 2.182047 2.170301 0.000000 11 H 4.314702 2.181272 2.297224 2.886467 1.123776 12 H 3.783668 2.169704 2.920339 2.260732 1.126423 13 H 2.515234 3.504747 4.151811 4.228280 2.204842 14 H 4.309897 2.206374 2.490255 2.593468 3.505840 15 C 3.275758 3.182419 3.367764 4.276797 2.837823 16 H 2.917939 4.058076 4.395986 5.092104 3.526729 17 C 3.779173 2.818319 2.846157 3.875280 3.187856 18 H 3.908555 3.499828 3.618433 4.428577 4.053856 19 C 5.093868 2.919022 2.359130 3.932294 3.477545 20 O 6.123595 3.454121 2.647780 4.263310 4.333564 21 C 4.494760 3.471040 3.286679 4.554853 2.945927 22 O 5.120086 4.329025 4.144131 5.327487 3.478453 23 O 5.408321 3.317919 2.702422 4.348510 3.335578 11 12 13 14 15 11 H 0.000000 12 H 1.800211 0.000000 13 H 2.483816 2.596846 0.000000 14 H 4.186479 4.198451 4.876710 0.000000 15 C 2.914732 3.889859 2.552783 3.665561 0.000000 16 H 3.687490 4.447849 2.508051 4.409003 1.093512 17 C 3.425123 4.269965 3.657394 2.556885 1.410652 18 H 4.444855 5.065761 4.403061 2.492585 2.236822 19 C 3.344661 4.564310 4.441910 2.952584 2.329926 20 O 4.189874 5.335676 5.585632 3.123817 3.540659 21 C 2.439646 3.976235 2.939038 4.457410 1.488173 22 O 2.714835 4.318350 3.095973 5.600284 2.503617 23 O 2.771559 4.385812 4.083817 4.102071 2.357510 16 17 18 19 20 16 H 0.000000 17 C 2.236181 0.000000 18 H 2.698903 1.092571 0.000000 19 C 3.345744 1.487853 2.246648 0.000000 20 O 4.534677 2.509550 2.938334 1.220838 0.000000 21 C 2.246591 2.331109 3.348246 2.280598 3.402944 22 O 2.929292 3.540008 4.535436 3.407659 4.431309 23 O 3.338802 2.358293 3.340766 1.409006 2.226102 21 22 23 21 C 0.000000 22 O 1.220562 0.000000 23 O 1.408273 2.233779 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 2.324318 -0.688409 -0.655935 2 6 0 1.380032 -1.355010 0.130369 3 6 0 1.359128 1.350888 0.137672 4 6 0 2.316121 0.706733 -0.647566 5 1 0 2.938886 -1.241390 -1.380372 6 1 0 2.923421 1.273088 -1.367972 7 6 0 0.945373 -0.771448 1.428508 8 1 0 -0.078688 -1.149441 1.698318 9 1 0 1.642696 -1.156656 2.224420 10 6 0 0.963348 0.750600 1.442712 11 1 0 -0.036670 1.146321 1.768657 12 1 0 1.707798 1.103099 2.211066 13 1 0 1.197293 2.437844 0.042782 14 1 0 1.220645 -2.438699 0.009852 15 6 0 -0.292489 0.709482 -1.101776 16 1 0 0.057768 1.355333 -1.911693 17 6 0 -0.288285 -0.701162 -1.104488 18 1 0 0.071344 -1.343536 -1.911789 19 6 0 -1.419073 -1.140355 -0.243016 20 8 0 -1.894018 -2.214113 0.091523 21 6 0 -1.424836 1.140230 -0.237541 22 8 0 -1.890294 2.217188 0.099032 23 8 0 -2.068978 -0.002481 0.274832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234111 0.8802229 0.6750939 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6683462613 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999747 0.012220 0.009400 0.016357 Ang= 2.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502333324606E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002803363 0.002116621 0.002314979 2 6 -0.000424385 -0.001338193 -0.003659401 3 6 0.000064358 -0.001525291 0.000924684 4 6 0.001407190 -0.000084127 -0.001828551 5 1 -0.000372899 -0.000149809 0.000144295 6 1 -0.000454702 0.000057296 0.000104371 7 6 -0.000658604 -0.000224441 0.000692374 8 1 -0.000488328 -0.000159876 0.000838393 9 1 -0.000064489 -0.000039111 -0.000047134 10 6 0.000269860 0.000140484 0.000426580 11 1 0.000223418 0.000207687 -0.000378458 12 1 0.000079429 -0.000039044 -0.000005917 13 1 0.000082410 0.000431501 -0.000305871 14 1 -0.000443744 0.000249158 0.000360677 15 6 -0.002209007 -0.000773292 0.000197868 16 1 -0.000211275 0.000555094 0.000368594 17 6 -0.000823817 0.001532037 0.000248369 18 1 -0.000035807 -0.000384492 -0.000147942 19 6 0.001583027 0.000111113 -0.000585371 20 8 -0.001441954 0.000768648 -0.000831963 21 6 -0.000094803 0.000008990 0.000060918 22 8 -0.000157742 0.000009582 0.000027890 23 8 0.001368504 -0.001470535 0.001080617 ------------------------------------------------------------------- Cartesian Forces: Max 0.003659401 RMS 0.000976843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003239990 RMS 0.000522355 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 6 7 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07273 0.00024 0.00382 0.00734 0.01156 Eigenvalues --- 0.01261 0.01424 0.01550 0.01736 0.01974 Eigenvalues --- 0.02332 0.02713 0.02731 0.03052 0.03231 Eigenvalues --- 0.03271 0.03359 0.03765 0.03874 0.03952 Eigenvalues --- 0.04110 0.04258 0.04540 0.05168 0.05647 Eigenvalues --- 0.06830 0.07037 0.07122 0.08200 0.08222 Eigenvalues --- 0.08479 0.09190 0.09928 0.10146 0.11419 Eigenvalues --- 0.12281 0.12960 0.13715 0.16578 0.28212 Eigenvalues --- 0.29235 0.30377 0.31337 0.32161 0.32300 Eigenvalues --- 0.32616 0.32732 0.33134 0.34672 0.35578 Eigenvalues --- 0.36396 0.36482 0.36615 0.38961 0.40711 Eigenvalues --- 0.40996 0.43933 0.50247 0.56945 0.67656 Eigenvalues --- 0.90506 1.14481 1.16833 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D69 D67 1 -0.55492 -0.54730 0.16426 -0.15032 0.14689 D82 D30 D4 D74 D35 1 0.13869 0.13747 -0.13132 -0.12624 -0.12109 RFO step: Lambda0=2.831646918D-06 Lambda=-4.20571296D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02333659 RMS(Int)= 0.00022694 Iteration 2 RMS(Cart)= 0.00029730 RMS(Int)= 0.00006885 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64177 -0.00324 0.00000 -0.01635 -0.01636 2.62541 R2 2.63653 0.00039 0.00000 0.00384 0.00390 2.64043 R3 2.07723 0.00002 0.00000 0.00112 0.00112 2.07835 R4 2.81223 0.00138 0.00000 0.00537 0.00534 2.81756 R5 2.08240 0.00013 0.00000 0.00148 0.00148 2.08388 R6 4.11235 -0.00039 0.00000 0.00344 0.00341 4.11575 R7 2.63708 0.00002 0.00000 0.00133 0.00140 2.63848 R8 2.81570 0.00022 0.00000 0.00002 -0.00002 2.81568 R9 2.08442 -0.00039 0.00000 -0.00173 -0.00173 2.08268 R10 4.08613 -0.00139 0.00000 -0.02205 -0.02201 4.06412 R11 2.07746 0.00015 0.00000 0.00004 0.00004 2.07749 R12 2.12489 -0.00027 0.00000 -0.00055 -0.00055 2.12435 R13 2.12804 -0.00001 0.00000 -0.00020 -0.00020 2.12784 R14 2.87658 0.00014 0.00000 -0.00043 -0.00052 2.87605 R15 2.12363 0.00000 0.00000 0.00006 0.00006 2.12369 R16 2.12863 -0.00005 0.00000 -0.00010 -0.00010 2.12853 R17 2.06644 -0.00054 0.00000 -0.00168 -0.00168 2.06476 R18 2.66575 0.00038 0.00000 -0.00320 -0.00319 2.66255 R19 2.81224 0.00064 0.00000 0.00247 0.00246 2.81470 R20 2.06466 -0.00010 0.00000 -0.00079 -0.00079 2.06387 R21 2.81163 -0.00008 0.00000 -0.00247 -0.00247 2.80917 R22 2.30705 -0.00012 0.00000 -0.00045 -0.00045 2.30660 R23 2.66264 0.00180 0.00000 0.00051 0.00053 2.66317 R24 2.30653 -0.00006 0.00000 -0.00003 -0.00003 2.30650 R25 2.66125 0.00057 0.00000 0.00340 0.00341 2.66466 A1 2.05950 0.00080 0.00000 0.00508 0.00495 2.06444 A2 2.10419 -0.00016 0.00000 0.00305 0.00311 2.10731 A3 2.10631 -0.00061 0.00000 -0.00769 -0.00763 2.09868 A4 2.09549 -0.00015 0.00000 -0.00128 -0.00118 2.09431 A5 2.10031 -0.00006 0.00000 -0.00039 -0.00029 2.10002 A6 1.62623 -0.00071 0.00000 -0.01840 -0.01850 1.60772 A7 2.02505 0.00006 0.00000 -0.00111 -0.00132 2.02372 A8 1.72465 0.00091 0.00000 0.01572 0.01568 1.74034 A9 1.69364 0.00022 0.00000 0.01081 0.01090 1.70454 A10 2.08178 -0.00016 0.00000 0.00061 0.00065 2.08243 A11 2.10260 0.00016 0.00000 0.00089 0.00082 2.10341 A12 1.63519 -0.00120 0.00000 -0.01686 -0.01694 1.61824 A13 2.01904 0.00014 0.00000 0.00391 0.00385 2.02289 A14 1.75143 0.00094 0.00000 0.00741 0.00740 1.75883 A15 1.70211 -0.00002 0.00000 -0.00302 -0.00296 1.69915 A16 2.05894 -0.00024 0.00000 -0.00097 -0.00103 2.05791 A17 2.10364 -0.00006 0.00000 -0.00234 -0.00235 2.10129 A18 2.10572 0.00037 0.00000 0.00505 0.00506 2.11077 A19 1.92143 0.00043 0.00000 0.00235 0.00238 1.92381 A20 1.87709 0.00006 0.00000 -0.00119 -0.00120 1.87589 A21 1.97880 -0.00013 0.00000 0.00217 0.00214 1.98094 A22 1.85393 -0.00021 0.00000 -0.00236 -0.00237 1.85156 A23 1.92265 -0.00029 0.00000 -0.00312 -0.00317 1.91948 A24 1.90511 0.00013 0.00000 0.00191 0.00198 1.90709 A25 1.97991 -0.00010 0.00000 -0.00061 -0.00065 1.97925 A26 1.92681 0.00015 0.00000 -0.00076 -0.00077 1.92605 A27 1.87111 -0.00015 0.00000 -0.00218 -0.00215 1.86895 A28 1.92228 -0.00008 0.00000 0.00013 0.00011 1.92240 A29 1.90400 0.00009 0.00000 -0.00019 -0.00016 1.90384 A30 1.85467 0.00010 0.00000 0.00388 0.00388 1.85854 A31 1.57549 -0.00045 0.00000 -0.01030 -0.01027 1.56522 A32 1.87073 0.00058 0.00000 0.01561 0.01547 1.88620 A33 1.73397 0.00001 0.00000 -0.00033 -0.00017 1.73380 A34 2.19968 -0.00009 0.00000 -0.00076 -0.00075 2.19892 A35 2.09774 0.00016 0.00000 0.00348 0.00345 2.10118 A36 1.86798 -0.00011 0.00000 -0.00458 -0.00457 1.86342 A37 1.87722 -0.00050 0.00000 -0.01170 -0.01183 1.86539 A38 1.56109 0.00008 0.00000 0.00358 0.00371 1.56479 A39 1.73697 0.00057 0.00000 -0.01159 -0.01157 1.72540 A40 2.20228 0.00002 0.00000 -0.00114 -0.00130 2.20098 A41 1.86691 0.00007 0.00000 0.00358 0.00356 1.87047 A42 2.09953 -0.00015 0.00000 0.00711 0.00709 2.10662 A43 2.36592 -0.00229 0.00000 -0.02448 -0.02449 2.34144 A44 1.90178 0.00043 0.00000 0.00220 0.00218 1.90395 A45 2.01543 0.00187 0.00000 0.02237 0.02236 2.03780 A46 2.35420 -0.00038 0.00000 -0.00212 -0.00210 2.35210 A47 1.90123 0.00056 0.00000 0.00434 0.00430 1.90553 A48 2.02774 -0.00018 0.00000 -0.00220 -0.00219 2.02555 A49 1.88661 -0.00094 0.00000 -0.00578 -0.00579 1.88083 D1 -0.59171 -0.00027 0.00000 -0.00338 -0.00340 -0.59510 D2 2.93648 0.00017 0.00000 0.00514 0.00512 2.94160 D3 1.19011 0.00034 0.00000 0.00367 0.00358 1.19370 D4 2.72247 -0.00042 0.00000 -0.00549 -0.00547 2.71700 D5 -0.03253 0.00002 0.00000 0.00303 0.00304 -0.02949 D6 -1.77890 0.00020 0.00000 0.00156 0.00151 -1.77739 D7 -0.00817 0.00028 0.00000 0.01500 0.01501 0.00685 D8 -2.96640 -0.00016 0.00000 0.00385 0.00393 -2.96247 D9 2.96062 0.00047 0.00000 0.01823 0.01818 2.97880 D10 0.00239 0.00004 0.00000 0.00708 0.00710 0.00948 D11 2.71021 0.00013 0.00000 -0.00932 -0.00937 2.70084 D12 -1.56028 0.00015 0.00000 -0.01155 -0.01160 -1.57188 D13 0.54758 0.00028 0.00000 -0.00861 -0.00860 0.53898 D14 -0.80193 -0.00031 0.00000 -0.01732 -0.01731 -0.81924 D15 1.21076 -0.00029 0.00000 -0.01956 -0.01954 1.19122 D16 -2.96456 -0.00017 0.00000 -0.01662 -0.01654 -2.98110 D17 0.98425 0.00045 0.00000 0.00314 0.00326 0.98750 D18 2.99694 0.00047 0.00000 0.00091 0.00102 2.99796 D19 -1.17838 0.00059 0.00000 0.00385 0.00402 -1.17436 D20 -1.02955 -0.00020 0.00000 -0.02857 -0.02837 -1.05792 D21 1.20508 -0.00027 0.00000 -0.03114 -0.03107 1.17401 D22 -2.97226 -0.00036 0.00000 -0.02424 -0.02419 -2.99646 D23 1.08379 -0.00037 0.00000 -0.03134 -0.03124 1.05256 D24 -2.96476 -0.00043 0.00000 -0.03390 -0.03394 -2.99869 D25 -0.85892 -0.00052 0.00000 -0.02701 -0.02706 -0.88598 D26 3.13998 -0.00005 0.00000 -0.02641 -0.02621 3.11378 D27 -0.90857 -0.00012 0.00000 -0.02898 -0.02891 -0.93748 D28 1.19727 -0.00021 0.00000 -0.02208 -0.02203 1.17524 D29 0.62356 -0.00021 0.00000 -0.01313 -0.01309 0.61047 D30 -2.70162 0.00018 0.00000 -0.00278 -0.00276 -2.70438 D31 -2.95435 0.00018 0.00000 0.00182 0.00186 -2.95248 D32 0.00366 0.00057 0.00000 0.01217 0.01220 0.01586 D33 -1.19222 -0.00055 0.00000 -0.01187 -0.01180 -1.20402 D34 1.76578 -0.00016 0.00000 -0.00152 -0.00146 1.76432 D35 -0.61588 0.00047 0.00000 0.00152 0.00151 -0.61437 D36 -2.78300 0.00054 0.00000 0.00240 0.00244 -2.78056 D37 1.48715 0.00042 0.00000 -0.00060 -0.00056 1.48659 D38 2.94178 0.00009 0.00000 -0.01205 -0.01208 2.92970 D39 0.77467 0.00016 0.00000 -0.01117 -0.01115 0.76351 D40 -1.23837 0.00004 0.00000 -0.01416 -0.01415 -1.25253 D41 1.13324 -0.00043 0.00000 -0.01376 -0.01388 1.11936 D42 -1.03388 -0.00037 0.00000 -0.01289 -0.01295 -1.04683 D43 -3.04692 -0.00048 0.00000 -0.01588 -0.01595 -3.06286 D44 -1.19732 0.00007 0.00000 -0.01870 -0.01873 -1.21604 D45 1.03864 -0.00006 0.00000 -0.01972 -0.01984 1.01880 D46 2.97938 0.00000 0.00000 -0.02021 -0.02026 2.95912 D47 2.97996 0.00037 0.00000 -0.01646 -0.01646 2.96350 D48 -1.06726 0.00024 0.00000 -0.01748 -0.01758 -1.08484 D49 0.87347 0.00029 0.00000 -0.01797 -0.01799 0.85548 D50 0.92158 0.00000 0.00000 -0.02153 -0.02149 0.90009 D51 -3.12565 -0.00013 0.00000 -0.02255 -0.02260 3.13494 D52 -1.18491 -0.00008 0.00000 -0.02304 -0.02302 -1.20793 D53 0.04084 -0.00024 0.00000 0.00918 0.00921 0.05005 D54 2.21041 -0.00017 0.00000 0.00782 0.00780 2.21822 D55 -2.04348 -0.00005 0.00000 0.01247 0.01246 -2.03103 D56 -2.12112 -0.00049 0.00000 0.00690 0.00695 -2.11417 D57 0.04845 -0.00043 0.00000 0.00554 0.00555 0.05400 D58 2.07774 -0.00030 0.00000 0.01019 0.01020 2.08794 D59 2.13281 -0.00015 0.00000 0.01042 0.01046 2.14328 D60 -1.98080 -0.00009 0.00000 0.00906 0.00906 -1.97174 D61 0.04849 0.00004 0.00000 0.01371 0.01371 0.06220 D62 -0.00452 -0.00015 0.00000 0.02682 0.02690 0.02238 D63 -1.79589 0.00014 0.00000 0.03220 0.03227 -1.76362 D64 1.84789 0.00032 0.00000 0.01049 0.01057 1.85846 D65 1.79942 -0.00031 0.00000 0.02557 0.02556 1.82498 D66 0.00806 -0.00002 0.00000 0.03095 0.03092 0.03898 D67 -2.63135 0.00016 0.00000 0.00923 0.00922 -2.62213 D68 -1.85136 -0.00035 0.00000 0.02273 0.02271 -1.82865 D69 2.64046 -0.00006 0.00000 0.02811 0.02808 2.66854 D70 0.00105 0.00012 0.00000 0.00640 0.00638 0.00743 D71 1.21556 -0.00047 0.00000 -0.01764 -0.01756 1.19800 D72 -1.93082 -0.00067 0.00000 -0.01493 -0.01482 -1.94564 D73 -0.45671 0.00001 0.00000 -0.00608 -0.00611 -0.46282 D74 2.68010 -0.00019 0.00000 -0.00338 -0.00337 2.67673 D75 -3.12472 0.00013 0.00000 -0.00216 -0.00218 -3.12689 D76 0.01209 -0.00007 0.00000 0.00054 0.00057 0.01266 D77 -1.21645 -0.00011 0.00000 -0.01688 -0.01703 -1.23349 D78 1.93697 -0.00042 0.00000 -0.02758 -0.02772 1.90925 D79 3.11591 0.00019 0.00000 -0.00065 -0.00068 3.11522 D80 -0.01386 -0.00013 0.00000 -0.01135 -0.01137 -0.02523 D81 0.44103 0.00030 0.00000 -0.01807 -0.01815 0.42288 D82 -2.68873 -0.00001 0.00000 -0.02876 -0.02884 -2.71757 D83 0.02147 0.00007 0.00000 0.01159 0.01156 0.03302 D84 -3.11095 -0.00014 0.00000 0.00362 0.00330 -3.10765 D85 -0.02080 0.00001 0.00000 -0.00762 -0.00761 -0.02841 D86 3.11701 -0.00016 0.00000 -0.00549 -0.00545 3.11157 Item Value Threshold Converged? Maximum Force 0.003240 0.000450 NO RMS Force 0.000522 0.000300 NO Maximum Displacement 0.141470 0.001800 NO RMS Displacement 0.023361 0.001200 NO Predicted change in Energy=-2.152200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.239943 0.700080 -0.716039 2 6 0 -1.319764 1.348740 0.098019 3 6 0 -1.357606 -1.360020 0.123952 4 6 0 -2.260526 -0.697010 -0.709473 5 1 0 -2.821584 1.259189 -1.463489 6 1 0 -2.850304 -1.248129 -1.455817 7 6 0 -0.946289 0.760906 1.416357 8 1 0 0.077258 1.111069 1.722076 9 1 0 -1.659261 1.172676 2.184471 10 6 0 -1.004583 -0.759717 1.441183 11 1 0 -0.030202 -1.178377 1.812998 12 1 0 -1.793738 -1.086026 2.175670 13 1 0 -1.210573 -2.448738 0.036112 14 1 0 -1.141614 2.431046 -0.015614 15 6 0 0.334427 -0.757410 -1.058898 16 1 0 0.001771 -1.420179 -1.861333 17 6 0 0.357024 0.650653 -1.103889 18 1 0 0.013841 1.273690 -1.932649 19 6 0 1.470042 1.099932 -0.226868 20 8 0 1.933311 2.190033 0.067959 21 6 0 1.431407 -1.175655 -0.142253 22 8 0 1.865723 -2.248530 0.245100 23 8 0 2.079694 -0.027865 0.358360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389309 0.000000 3 C 2.393348 2.709149 0.000000 4 C 1.397258 2.392107 1.396224 0.000000 5 H 1.099814 2.168362 3.394621 2.170263 0.000000 6 H 2.171481 3.391267 2.176312 1.099363 2.507494 7 C 2.494866 1.490989 2.517503 2.893423 3.472540 8 H 3.388619 2.155393 3.274007 3.827117 4.309647 9 H 2.995580 2.121212 3.278915 3.497451 3.829634 10 C 2.882833 2.519726 1.489996 2.491314 3.976757 11 H 3.848063 3.315184 2.155893 3.401312 4.946606 12 H 3.428010 3.235641 2.115379 2.948436 4.449717 13 H 3.397116 3.799553 1.102108 2.174132 4.311947 14 H 2.166371 1.102740 3.799778 3.393839 2.508364 15 C 2.978123 2.917306 2.150639 2.619070 3.767064 16 H 3.291274 3.640389 2.406840 2.639648 3.912624 17 C 2.626235 2.177964 2.913821 2.970409 3.256252 18 H 2.624636 2.430586 3.612050 3.248471 2.874014 19 C 3.763397 2.819659 3.764310 4.168818 4.469077 20 O 4.500074 3.360234 4.841090 5.150504 5.081420 21 C 4.162503 3.741557 2.807748 3.765795 5.075635 22 O 5.145346 4.807215 3.345740 4.510472 6.098706 23 O 4.510377 3.676837 3.693862 4.519461 5.384995 6 7 8 9 10 6 H 0.000000 7 C 3.988844 0.000000 8 H 4.922951 1.124156 0.000000 9 H 4.531068 1.126003 1.798083 0.000000 10 C 3.469559 1.521942 2.179248 2.171456 0.000000 11 H 4.317753 2.181137 2.293770 2.884315 1.123807 12 H 3.785539 2.169305 2.921233 2.262718 1.126372 13 H 2.521117 3.503818 4.144058 4.234549 2.206683 14 H 4.304664 2.208634 2.499511 2.586857 3.510271 15 C 3.246670 3.173705 3.360234 4.268427 2.836081 16 H 2.885893 4.049593 4.387908 5.084334 3.515049 17 C 3.743819 2.839440 2.876861 3.892457 3.212555 18 H 3.845812 3.521454 3.658891 4.445240 4.068744 19 C 5.068441 2.941732 2.395487 3.951251 3.516313 20 O 6.084886 3.486069 2.710203 4.291994 4.383833 21 C 4.479259 3.439909 3.246314 4.525542 2.935017 22 O 5.112224 4.282051 4.082520 5.281223 3.447584 23 O 5.393066 3.301225 2.677058 4.330792 3.349758 11 12 13 14 15 11 H 0.000000 12 H 1.802808 0.000000 13 H 2.482825 2.602839 0.000000 14 H 4.196069 4.194852 4.880546 0.000000 15 C 2.925398 3.885807 2.539028 3.665160 0.000000 16 H 3.682417 4.430903 2.475482 4.421080 1.092623 17 C 3.464610 4.289211 3.655570 2.569058 1.408963 18 H 4.477103 5.070886 4.385395 2.519836 2.234186 19 C 3.406241 4.604656 4.455100 2.938919 2.330582 20 O 4.271620 5.391280 5.603858 3.085488 3.537465 21 C 2.441171 3.972701 2.938131 4.432242 1.489474 22 O 2.682921 4.297693 3.089880 5.568705 2.503740 23 O 2.809148 4.407470 4.097601 4.069757 2.363644 16 17 18 19 20 16 H 0.000000 17 C 2.233444 0.000000 18 H 2.694841 1.092151 0.000000 19 C 3.343389 1.486548 2.249533 0.000000 20 O 4.526218 2.495516 2.920014 1.220600 0.000000 21 C 2.249197 2.326896 3.348777 2.277487 3.409393 22 O 2.932156 3.535704 4.536308 3.404631 4.442611 23 O 3.344150 2.359269 3.348211 1.409288 2.241614 21 22 23 21 C 0.000000 22 O 1.220546 0.000000 23 O 1.410075 2.233822 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 2.281464 -0.757781 -0.636921 2 6 0 1.337084 -1.368580 0.178709 3 6 0 1.384987 1.338709 0.090521 4 6 0 2.307418 0.638258 -0.689178 5 1 0 2.880830 -1.349857 -1.343885 6 1 0 2.919305 1.155421 -1.441997 7 6 0 0.930519 -0.724079 1.460259 8 1 0 -0.102288 -1.058011 1.752708 9 1 0 1.620865 -1.104775 2.264234 10 6 0 0.994170 0.796050 1.422013 11 1 0 0.011785 1.232918 1.749134 12 1 0 1.764513 1.151114 2.163103 13 1 0 1.244709 2.423110 -0.047463 14 1 0 1.157762 -2.454236 0.106383 15 6 0 -0.276902 0.691054 -1.111110 16 1 0 0.079915 1.318104 -1.931667 17 6 0 -0.303877 -0.717579 -1.096818 18 1 0 0.059059 -1.376314 -1.888739 19 6 0 -1.441929 -1.125951 -0.232009 20 8 0 -1.917316 -2.201194 0.096204 21 6 0 -1.396541 1.151056 -0.243159 22 8 0 -1.836878 2.240677 0.086327 23 8 0 -2.062657 0.027465 0.288012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2178158 0.8871877 0.6794970 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.9993834927 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.011155 -0.001679 0.008352 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502420991238E-01 A.U. after 15 cycles NFock= 14 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 -0.004274325 -0.003094491 -0.003228982 2 6 0.003624193 0.002418250 0.003490215 3 6 -0.001163683 0.000098702 -0.000683384 4 6 0.000036071 0.000319174 0.000477451 5 1 -0.000052545 -0.000023970 -0.000091756 6 1 -0.000018730 -0.000106001 0.000257507 7 6 0.000162431 0.000674667 -0.000450031 8 1 -0.000029167 0.000102042 0.000051233 9 1 -0.000262296 -0.000161255 -0.000224434 10 6 -0.000309048 0.000182016 -0.000085488 11 1 0.000038829 0.000184048 -0.000205972 12 1 0.000306783 -0.000122855 0.000224196 13 1 -0.000238861 -0.000213134 0.000140649 14 1 0.000282073 -0.000153201 0.000420747 15 6 0.001472309 -0.001529176 0.000734467 16 1 0.000309499 -0.000083626 -0.000418128 17 6 -0.001357406 0.001177569 0.000015990 18 1 0.000489703 0.000059253 -0.000278131 19 6 -0.000885257 0.001152460 -0.000726124 20 8 0.001200285 -0.000877953 0.001134244 21 6 0.000363680 -0.000785163 0.000079715 22 8 -0.000010283 0.000085616 0.000068075 23 8 0.000315744 0.000697028 -0.000702060 ------------------------------------------------------------------- Cartesian Forces: Max 0.004274325 RMS 0.001143113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005467616 RMS 0.000591626 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 6 7 10 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07352 -0.00750 0.00299 0.00772 0.01162 Eigenvalues --- 0.01262 0.01418 0.01555 0.01744 0.02007 Eigenvalues --- 0.02335 0.02704 0.02731 0.03047 0.03223 Eigenvalues --- 0.03270 0.03392 0.03810 0.03888 0.04013 Eigenvalues --- 0.04107 0.04317 0.04544 0.05177 0.05747 Eigenvalues --- 0.06841 0.07083 0.07149 0.08199 0.08224 Eigenvalues --- 0.08858 0.09257 0.09968 0.10275 0.11451 Eigenvalues --- 0.12680 0.13034 0.13824 0.16654 0.28239 Eigenvalues --- 0.29261 0.30371 0.31413 0.32161 0.32300 Eigenvalues --- 0.32617 0.32735 0.33253 0.34701 0.35733 Eigenvalues --- 0.36413 0.36479 0.36620 0.39091 0.40814 Eigenvalues --- 0.41128 0.44386 0.50312 0.56904 0.67652 Eigenvalues --- 0.90593 1.14478 1.16833 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D69 1 -0.55663 -0.54422 0.16745 0.15246 -0.13951 D30 D4 D74 D82 D35 1 0.13665 -0.13094 -0.12819 0.12719 -0.12587 RFO step: Lambda0=7.453662451D-06 Lambda=-7.51964114D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08911530 RMS(Int)= 0.00321758 Iteration 2 RMS(Cart)= 0.00400945 RMS(Int)= 0.00116691 Iteration 3 RMS(Cart)= 0.00000749 RMS(Int)= 0.00116689 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00116689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62541 0.00547 0.00000 0.03896 0.03959 2.66501 R2 2.64043 -0.00049 0.00000 -0.00084 -0.00033 2.64010 R3 2.07835 0.00008 0.00000 -0.00145 -0.00145 2.07690 R4 2.81756 -0.00104 0.00000 -0.01348 -0.01370 2.80386 R5 2.08388 -0.00015 0.00000 -0.00232 -0.00232 2.08156 R6 4.11575 0.00033 0.00000 0.05320 0.05302 4.16877 R7 2.63848 -0.00001 0.00000 -0.00846 -0.00862 2.62987 R8 2.81568 0.00039 0.00000 -0.00107 -0.00073 2.81495 R9 2.08268 0.00017 0.00000 0.00065 0.00065 2.08334 R10 4.06412 0.00123 0.00000 0.05306 0.05276 4.11688 R11 2.07749 -0.00011 0.00000 0.00009 0.00009 2.07758 R12 2.12435 0.00002 0.00000 0.00099 0.00099 2.12534 R13 2.12784 -0.00005 0.00000 0.00066 0.00066 2.12850 R14 2.87605 0.00018 0.00000 -0.00039 -0.00021 2.87585 R15 2.12369 -0.00010 0.00000 0.00011 0.00011 2.12380 R16 2.12853 -0.00003 0.00000 -0.00108 -0.00108 2.12745 R17 2.06476 0.00026 0.00000 0.00293 0.00293 2.06769 R18 2.66255 0.00194 0.00000 0.00762 0.00684 2.66939 R19 2.81470 0.00014 0.00000 -0.00078 -0.00102 2.81368 R20 2.06387 0.00009 0.00000 -0.00068 -0.00068 2.06318 R21 2.80917 0.00080 0.00000 -0.00256 -0.00247 2.80670 R22 2.30660 -0.00005 0.00000 -0.00016 -0.00016 2.30644 R23 2.66317 -0.00024 0.00000 0.01055 0.01085 2.67402 R24 2.30650 -0.00006 0.00000 0.00016 0.00016 2.30665 R25 2.66466 0.00008 0.00000 -0.00937 -0.00927 2.65539 A1 2.06444 -0.00082 0.00000 -0.01136 -0.01162 2.05282 A2 2.10731 0.00049 0.00000 0.00434 0.00448 2.11179 A3 2.09868 0.00032 0.00000 0.00570 0.00563 2.10432 A4 2.09431 -0.00033 0.00000 0.00584 0.00609 2.10040 A5 2.10002 0.00045 0.00000 0.01560 0.01553 2.11555 A6 1.60772 0.00027 0.00000 -0.01825 -0.01916 1.58856 A7 2.02372 -0.00015 0.00000 -0.01827 -0.01827 2.00545 A8 1.74034 -0.00013 0.00000 0.00788 0.00642 1.74676 A9 1.70454 -0.00006 0.00000 0.00377 0.00578 1.71032 A10 2.08243 0.00004 0.00000 -0.00119 -0.00048 2.08195 A11 2.10341 -0.00027 0.00000 -0.00546 -0.00533 2.09808 A12 1.61824 0.00091 0.00000 0.04514 0.04392 1.66216 A13 2.02289 0.00014 0.00000 0.00719 0.00661 2.02950 A14 1.75883 -0.00071 0.00000 -0.03951 -0.04080 1.71803 A15 1.69915 -0.00002 0.00000 -0.00877 -0.00678 1.69237 A16 2.05791 0.00049 0.00000 0.00769 0.00673 2.06464 A17 2.10129 -0.00005 0.00000 -0.00132 -0.00099 2.10031 A18 2.11077 -0.00042 0.00000 -0.00648 -0.00600 2.10478 A19 1.92381 -0.00014 0.00000 -0.00037 -0.00013 1.92368 A20 1.87589 0.00003 0.00000 0.00127 0.00164 1.87753 A21 1.98094 0.00004 0.00000 0.00548 0.00451 1.98546 A22 1.85156 0.00008 0.00000 -0.00094 -0.00109 1.85047 A23 1.91948 0.00014 0.00000 -0.00081 -0.00116 1.91832 A24 1.90709 -0.00015 0.00000 -0.00509 -0.00415 1.90294 A25 1.97925 0.00051 0.00000 -0.00260 -0.00343 1.97582 A26 1.92605 -0.00009 0.00000 -0.00234 -0.00198 1.92407 A27 1.86895 -0.00013 0.00000 0.00262 0.00275 1.87171 A28 1.92240 -0.00025 0.00000 -0.00358 -0.00414 1.91826 A29 1.90384 -0.00010 0.00000 0.00132 0.00238 1.90622 A30 1.85854 0.00004 0.00000 0.00536 0.00524 1.86378 A31 1.56522 0.00005 0.00000 -0.02995 -0.02717 1.53806 A32 1.88620 -0.00045 0.00000 0.00037 -0.00505 1.88115 A33 1.73380 0.00059 0.00000 0.05486 0.05607 1.78987 A34 2.19892 0.00010 0.00000 -0.00515 -0.00538 2.19354 A35 2.10118 -0.00020 0.00000 -0.01251 -0.01269 2.08849 A36 1.86342 0.00002 0.00000 0.00758 0.00814 1.87156 A37 1.86539 0.00016 0.00000 -0.01198 -0.01742 1.84797 A38 1.56479 0.00005 0.00000 0.02519 0.02673 1.59152 A39 1.72540 0.00019 0.00000 -0.04953 -0.04646 1.67894 A40 2.20098 0.00012 0.00000 0.00242 0.00298 2.20396 A41 1.87047 -0.00038 0.00000 -0.00193 -0.00264 1.86783 A42 2.10662 0.00007 0.00000 0.01472 0.01461 2.12123 A43 2.34144 0.00228 0.00000 0.07925 0.07920 2.42064 A44 1.90395 -0.00025 0.00000 -0.00984 -0.01011 1.89384 A45 2.03780 -0.00203 0.00000 -0.06944 -0.06938 1.96841 A46 2.35210 0.00022 0.00000 0.00144 0.00176 2.35386 A47 1.90553 -0.00028 0.00000 -0.01053 -0.01118 1.89436 A48 2.02555 0.00006 0.00000 0.00908 0.00941 2.03496 A49 1.88083 0.00089 0.00000 0.01366 0.01360 1.89443 D1 -0.59510 -0.00002 0.00000 0.01007 0.00987 -0.58524 D2 2.94160 0.00010 0.00000 0.00494 0.00395 2.94555 D3 1.19370 -0.00006 0.00000 0.00929 0.00679 1.20048 D4 2.71700 -0.00003 0.00000 0.01832 0.01901 2.73601 D5 -0.02949 0.00009 0.00000 0.01319 0.01310 -0.01638 D6 -1.77739 -0.00007 0.00000 0.01754 0.01594 -1.76145 D7 0.00685 -0.00006 0.00000 0.01746 0.01740 0.02425 D8 -2.96247 -0.00012 0.00000 0.01878 0.01960 -2.94288 D9 2.97880 -0.00003 0.00000 0.00913 0.00819 2.98699 D10 0.00948 -0.00009 0.00000 0.01045 0.01038 0.01987 D11 2.70084 0.00006 0.00000 -0.04860 -0.04925 2.65159 D12 -1.57188 0.00010 0.00000 -0.04920 -0.04971 -1.62159 D13 0.53898 -0.00005 0.00000 -0.05128 -0.05096 0.48803 D14 -0.81924 0.00007 0.00000 -0.03654 -0.03667 -0.85591 D15 1.19122 0.00012 0.00000 -0.03714 -0.03713 1.15409 D16 -2.98110 -0.00003 0.00000 -0.03922 -0.03838 -3.01947 D17 0.98750 -0.00010 0.00000 -0.03330 -0.03202 0.95548 D18 2.99796 -0.00006 0.00000 -0.03390 -0.03248 2.96548 D19 -1.17436 -0.00021 0.00000 -0.03597 -0.03373 -1.20808 D20 -1.05792 0.00022 0.00000 -0.14012 -0.13987 -1.19779 D21 1.17401 0.00041 0.00000 -0.13070 -0.13072 1.04329 D22 -2.99646 0.00050 0.00000 -0.11556 -0.11582 -3.11228 D23 1.05256 -0.00008 0.00000 -0.13703 -0.13696 0.91559 D24 -2.99869 0.00011 0.00000 -0.12761 -0.12782 -3.12651 D25 -0.88598 0.00021 0.00000 -0.11247 -0.11292 -0.99890 D26 3.11378 -0.00029 0.00000 -0.15318 -0.15291 2.96087 D27 -0.93748 -0.00010 0.00000 -0.14376 -0.14376 -1.08124 D28 1.17524 0.00000 0.00000 -0.12861 -0.12887 1.04637 D29 0.61047 -0.00007 0.00000 -0.00357 -0.00333 0.60714 D30 -2.70438 0.00003 0.00000 -0.00436 -0.00501 -2.70938 D31 -2.95248 -0.00028 0.00000 -0.00039 0.00041 -2.95208 D32 0.01586 -0.00018 0.00000 -0.00118 -0.00127 0.01458 D33 -1.20402 0.00022 0.00000 0.01592 0.01825 -1.18577 D34 1.76432 0.00031 0.00000 0.01514 0.01657 1.78089 D35 -0.61437 -0.00030 0.00000 -0.04090 -0.04124 -0.65562 D36 -2.78056 -0.00027 0.00000 -0.03244 -0.03177 -2.81233 D37 1.48659 -0.00019 0.00000 -0.03905 -0.03850 1.44809 D38 2.92970 0.00000 0.00000 -0.04106 -0.04210 2.88760 D39 0.76351 0.00003 0.00000 -0.03261 -0.03263 0.73088 D40 -1.25253 0.00010 0.00000 -0.03921 -0.03935 -1.29188 D41 1.11936 0.00036 0.00000 -0.01161 -0.01411 1.10526 D42 -1.04683 0.00039 0.00000 -0.00316 -0.00463 -1.05146 D43 -3.06286 0.00047 0.00000 -0.00976 -0.01136 -3.07422 D44 -1.21604 0.00016 0.00000 -0.12955 -0.13041 -1.34645 D45 1.01880 0.00018 0.00000 -0.14730 -0.14801 0.87079 D46 2.95912 0.00031 0.00000 -0.11620 -0.11676 2.84236 D47 2.96350 0.00001 0.00000 -0.13295 -0.13297 2.83053 D48 -1.08484 0.00003 0.00000 -0.15070 -0.15057 -1.23541 D49 0.85548 0.00016 0.00000 -0.11960 -0.11932 0.73616 D50 0.90009 0.00005 0.00000 -0.12817 -0.12860 0.77149 D51 3.13494 0.00007 0.00000 -0.14592 -0.14620 2.98873 D52 -1.20793 0.00020 0.00000 -0.11482 -0.11495 -1.32288 D53 0.05005 -0.00013 0.00000 0.06083 0.06066 0.11071 D54 2.21822 -0.00008 0.00000 0.05306 0.05239 2.27061 D55 -2.03103 -0.00023 0.00000 0.05826 0.05774 -1.97329 D56 -2.11417 -0.00008 0.00000 0.05793 0.05842 -2.05575 D57 0.05400 -0.00002 0.00000 0.05016 0.05015 0.10415 D58 2.08794 -0.00018 0.00000 0.05537 0.05550 2.14344 D59 2.14328 -0.00017 0.00000 0.06245 0.06276 2.20604 D60 -1.97174 -0.00012 0.00000 0.05468 0.05449 -1.91725 D61 0.06220 -0.00027 0.00000 0.05989 0.05984 0.12204 D62 0.02238 0.00041 0.00000 0.16762 0.16581 0.18819 D63 -1.76362 0.00015 0.00000 0.14287 0.14324 -1.62038 D64 1.85846 0.00054 0.00000 0.10656 0.10641 1.96487 D65 1.82498 0.00016 0.00000 0.12531 0.12311 1.94809 D66 0.03898 -0.00011 0.00000 0.10056 0.10054 0.13952 D67 -2.62213 0.00028 0.00000 0.06426 0.06371 -2.55842 D68 -1.82865 -0.00007 0.00000 0.10235 0.10079 -1.72785 D69 2.66854 -0.00034 0.00000 0.07760 0.07823 2.74677 D70 0.00743 0.00005 0.00000 0.04129 0.04140 0.04882 D71 1.19800 0.00020 0.00000 -0.04246 -0.03977 1.15823 D72 -1.94564 0.00009 0.00000 -0.04696 -0.04344 -1.98908 D73 -0.46282 -0.00016 0.00000 -0.03752 -0.03807 -0.50088 D74 2.67673 -0.00028 0.00000 -0.04202 -0.04174 2.63499 D75 -3.12689 -0.00005 0.00000 -0.01824 -0.01942 3.13688 D76 0.01266 -0.00017 0.00000 -0.02274 -0.02309 -0.01043 D77 -1.23349 0.00002 0.00000 -0.10810 -0.11117 -1.34466 D78 1.90925 0.00022 0.00000 -0.07976 -0.08290 1.82635 D79 3.11522 -0.00013 0.00000 -0.07525 -0.07437 3.04086 D80 -0.02523 0.00008 0.00000 -0.04691 -0.04609 -0.07131 D81 0.42288 0.00021 0.00000 -0.10547 -0.10554 0.31734 D82 -2.71757 0.00041 0.00000 -0.07714 -0.07726 -2.79483 D83 0.03302 -0.00016 0.00000 0.03273 0.03209 0.06512 D84 -3.10765 0.00000 0.00000 0.05540 0.05224 -3.05541 D85 -0.02841 0.00020 0.00000 -0.00685 -0.00627 -0.03468 D86 3.11157 0.00010 0.00000 -0.01042 -0.00919 3.10238 Item Value Threshold Converged? Maximum Force 0.005468 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.389646 0.001800 NO RMS Displacement 0.089108 0.001200 NO Predicted change in Energy=-2.506875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253296 0.734882 -0.695402 2 6 0 -1.292667 1.337901 0.142687 3 6 0 -1.416529 -1.369369 0.081613 4 6 0 -2.297541 -0.661068 -0.730088 5 1 0 -2.825248 1.330426 -1.420733 6 1 0 -2.891519 -1.178966 -1.496686 7 6 0 -0.905390 0.695055 1.422627 8 1 0 0.149255 0.975282 1.694842 9 1 0 -1.560219 1.125970 2.231443 10 6 0 -1.054437 -0.819454 1.417806 11 1 0 -0.109060 -1.298226 1.792126 12 1 0 -1.872942 -1.113546 2.132634 13 1 0 -1.296503 -2.457672 -0.047215 14 1 0 -1.079349 2.416876 0.082351 15 6 0 0.375942 -0.775437 -1.004856 16 1 0 0.108642 -1.506598 -1.773729 17 6 0 0.343284 0.628633 -1.156205 18 1 0 -0.064295 1.177306 -2.007581 19 6 0 1.450867 1.180284 -0.334695 20 8 0 1.982174 2.257233 -0.116644 21 6 0 1.461138 -1.089411 -0.034959 22 8 0 1.911441 -2.114458 0.451292 23 8 0 2.064764 0.114716 0.365311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410260 0.000000 3 C 2.394119 2.710790 0.000000 4 C 1.397082 2.401538 1.391665 0.000000 5 H 1.099048 2.189325 3.395648 2.172904 0.000000 6 H 2.170760 3.402718 2.168611 1.099409 2.511416 7 C 2.510873 1.483738 2.514245 2.900230 3.489162 8 H 3.397545 2.149375 3.248319 3.813756 4.322106 9 H 3.033105 2.116459 3.296837 3.536639 3.870464 10 C 2.884245 2.517312 1.489607 2.486733 3.976815 11 H 3.862522 3.327272 2.154157 3.399556 4.960842 12 H 3.399874 3.210327 2.116706 2.929198 4.416594 13 H 3.395291 3.800322 1.102454 2.167067 4.309675 14 H 2.193663 1.101515 3.801230 3.408488 2.547116 15 C 3.047904 2.926996 2.178560 2.689998 3.854248 16 H 3.430127 3.705063 2.405675 2.755689 4.096465 17 C 2.639291 2.206019 2.936180 2.969657 3.256085 18 H 2.590227 2.481601 3.560734 3.162118 2.826782 19 C 3.748242 2.789214 3.859534 4.194934 4.414429 20 O 4.537810 3.411306 4.974207 5.216201 5.066649 21 C 4.190615 3.675166 2.893602 3.846342 5.113618 22 O 5.174812 4.720204 3.430336 4.606901 6.148815 23 O 4.489472 3.580236 3.795050 4.564148 5.346038 6 7 8 9 10 6 H 0.000000 7 C 3.997380 0.000000 8 H 4.906418 1.124679 0.000000 9 H 4.580833 1.126354 1.798040 0.000000 10 C 3.463868 1.521833 2.178692 2.168524 0.000000 11 H 4.309592 2.178036 2.290203 2.859299 1.123866 12 H 3.770112 2.170554 2.940092 2.263403 1.125798 13 H 2.506019 3.500442 4.112196 4.254917 2.211027 14 H 4.325205 2.188897 2.487526 2.552699 3.501128 15 C 3.328818 3.113973 3.225643 4.223470 2.813753 16 H 3.030686 4.011512 4.265251 5.075127 3.465662 17 C 3.721195 2.866003 2.878591 3.917503 3.267432 18 H 3.715673 3.564594 3.714075 4.495525 4.086649 19 C 5.076672 2.979190 2.419760 3.956596 3.653321 20 O 6.120854 3.625986 2.878276 4.397933 4.587106 21 C 4.592416 3.302927 2.996032 4.378709 2.917450 22 O 5.266706 4.095289 3.768052 5.071660 3.377516 23 O 5.450265 3.205702 2.485438 4.200665 3.421963 11 12 13 14 15 11 H 0.000000 12 H 1.805915 0.000000 13 H 2.477400 2.625014 0.000000 14 H 4.203187 4.159007 4.881103 0.000000 15 C 2.886458 3.875001 2.558136 3.672976 0.000000 16 H 3.578566 4.397822 2.420707 4.500001 1.094172 17 C 3.551064 4.331664 3.666612 2.599177 1.412581 18 H 4.535200 5.065628 4.309807 2.633379 2.238855 19 C 3.619358 4.732554 4.567867 2.846942 2.330112 20 O 4.545102 5.593149 5.743246 3.072134 3.544854 21 C 2.418132 3.976824 3.078453 4.331500 1.488936 22 O 2.558612 4.260316 3.264539 5.441869 2.504217 23 O 2.959344 4.487492 4.252703 3.907103 2.349862 16 17 18 19 20 16 H 0.000000 17 C 2.235085 0.000000 18 H 2.699617 1.091789 0.000000 19 C 3.330424 1.485240 2.257050 0.000000 20 O 4.519123 2.533571 2.988298 1.220513 0.000000 21 C 2.242011 2.336336 3.369895 2.289424 3.387946 22 O 2.927507 3.545097 4.559090 3.418366 4.408994 23 O 3.321230 2.354276 3.360448 1.415031 2.197607 21 22 23 21 C 0.000000 22 O 1.220628 0.000000 23 O 1.405170 2.236094 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 2.223695 -1.015734 -0.514784 2 6 0 1.194016 -1.404183 0.367089 3 6 0 1.560399 1.243766 -0.082923 4 6 0 2.393149 0.350821 -0.750687 5 1 0 2.756775 -1.758545 -1.124673 6 1 0 3.048493 0.697117 -1.562662 7 6 0 0.836263 -0.548277 1.525069 8 1 0 -0.245178 -0.694529 1.797099 9 1 0 1.431199 -0.908627 2.410999 10 6 0 1.119965 0.930623 1.305201 11 1 0 0.212720 1.538076 1.571626 12 1 0 1.944758 1.256815 1.998553 13 1 0 1.540992 2.307190 -0.373025 14 1 0 0.886691 -2.458144 0.456828 15 6 0 -0.252408 0.649761 -1.135068 16 1 0 0.096737 1.233584 -1.992075 17 6 0 -0.341724 -0.758884 -1.079152 18 1 0 0.034772 -1.460232 -1.826391 19 6 0 -1.512764 -1.086701 -0.226429 20 8 0 -2.142960 -2.070426 0.126829 21 6 0 -1.327316 1.194941 -0.260835 22 8 0 -1.695418 2.315199 0.054529 23 8 0 -2.045074 0.119040 0.288496 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2281733 0.8714339 0.6717685 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.2574640924 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998605 0.038590 0.001226 0.036013 Ang= 6.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.481902187375E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015117764 0.009276718 0.011995667 2 6 -0.014962377 -0.005719031 -0.013803320 3 6 -0.001037819 -0.001508296 0.002447809 4 6 0.001517160 -0.000384572 -0.001539975 5 1 0.000569806 0.000350958 0.000787704 6 1 -0.000544024 0.000154770 -0.000075805 7 6 -0.000140210 -0.001908066 0.002697216 8 1 0.000067640 0.000046954 0.000162621 9 1 -0.000323101 0.000065402 -0.000075966 10 6 0.000792933 -0.000213415 -0.000791661 11 1 -0.000550276 -0.000205833 0.000623052 12 1 0.000262743 -0.000240060 0.000325351 13 1 0.000176194 0.000239993 0.000642329 14 1 -0.001007745 0.000092844 -0.002484865 15 6 -0.001284253 0.004297226 -0.006174655 16 1 -0.001632944 0.000680110 0.000859004 17 6 0.002052110 -0.003231629 0.003313821 18 1 0.000636431 0.000037566 0.000549629 19 6 0.005676805 -0.004375685 0.004883247 20 8 -0.006785842 0.004906805 -0.004626014 21 6 -0.001241764 0.002849309 -0.000763774 22 8 0.000262210 -0.000139026 -0.000003079 23 8 0.002378559 -0.005073041 0.001051664 ------------------------------------------------------------------- Cartesian Forces: Max 0.015117764 RMS 0.004239648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019897009 RMS 0.002247911 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07389 -0.00031 0.00310 0.00804 0.01162 Eigenvalues --- 0.01262 0.01420 0.01545 0.01759 0.02011 Eigenvalues --- 0.02342 0.02705 0.02754 0.03099 0.03257 Eigenvalues --- 0.03271 0.03415 0.03804 0.03893 0.04009 Eigenvalues --- 0.04122 0.04300 0.04549 0.05178 0.05730 Eigenvalues --- 0.06837 0.07065 0.07123 0.08180 0.08220 Eigenvalues --- 0.08959 0.09378 0.09937 0.10296 0.11441 Eigenvalues --- 0.12828 0.13178 0.14028 0.16625 0.28159 Eigenvalues --- 0.29214 0.30363 0.31418 0.32161 0.32300 Eigenvalues --- 0.32618 0.32735 0.33289 0.34663 0.35800 Eigenvalues --- 0.36415 0.36465 0.36614 0.39141 0.40831 Eigenvalues --- 0.41264 0.44806 0.50336 0.56775 0.67676 Eigenvalues --- 0.90471 1.14470 1.16833 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D69 D67 1 -0.55795 -0.54858 0.16182 -0.14764 0.14527 D82 D30 D4 D74 D1 1 0.13722 0.13587 -0.13243 -0.12153 -0.12051 RFO step: Lambda0=3.077869635D-04 Lambda=-3.84504758D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09291074 RMS(Int)= 0.00326357 Iteration 2 RMS(Cart)= 0.00420650 RMS(Int)= 0.00111029 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00111027 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00111027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66501 -0.01990 0.00000 -0.02846 -0.02774 2.63727 R2 2.64010 0.00155 0.00000 -0.00181 -0.00112 2.63898 R3 2.07690 -0.00063 0.00000 0.00076 0.00076 2.07766 R4 2.80386 0.00374 0.00000 0.01112 0.01076 2.81462 R5 2.08156 0.00003 0.00000 0.00137 0.00137 2.08293 R6 4.16877 0.00002 0.00000 -0.04815 -0.04828 4.12050 R7 2.62987 -0.00082 0.00000 0.00704 0.00696 2.63683 R8 2.81495 -0.00074 0.00000 0.00037 0.00066 2.81561 R9 2.08334 -0.00029 0.00000 -0.00015 -0.00015 2.08319 R10 4.11688 0.00077 0.00000 -0.03528 -0.03553 4.08135 R11 2.07758 0.00027 0.00000 0.00002 0.00002 2.07760 R12 2.12534 0.00011 0.00000 -0.00135 -0.00135 2.12399 R13 2.12850 0.00016 0.00000 -0.00013 -0.00013 2.12837 R14 2.87585 -0.00027 0.00000 0.00020 0.00012 2.87596 R15 2.12380 -0.00017 0.00000 0.00016 0.00016 2.12396 R16 2.12745 0.00008 0.00000 0.00060 0.00060 2.12805 R17 2.06769 -0.00066 0.00000 -0.00211 -0.00211 2.06558 R18 2.66939 -0.00581 0.00000 -0.00355 -0.00442 2.66498 R19 2.81368 0.00057 0.00000 0.00011 -0.00015 2.81353 R20 2.06318 -0.00065 0.00000 0.00108 0.00108 2.06426 R21 2.80670 -0.00152 0.00000 0.00260 0.00269 2.80938 R22 2.30644 0.00055 0.00000 0.00022 0.00022 2.30665 R23 2.67402 0.00302 0.00000 -0.00873 -0.00839 2.66563 R24 2.30665 0.00021 0.00000 -0.00013 -0.00013 2.30653 R25 2.65539 -0.00002 0.00000 0.00618 0.00630 2.66169 A1 2.05282 0.00316 0.00000 0.00864 0.00826 2.06108 A2 2.11179 -0.00238 0.00000 -0.00493 -0.00473 2.10706 A3 2.10432 -0.00075 0.00000 -0.00241 -0.00239 2.10193 A4 2.10040 0.00072 0.00000 -0.01007 -0.01005 2.09034 A5 2.11555 -0.00158 0.00000 -0.00879 -0.00872 2.10683 A6 1.58856 -0.00042 0.00000 0.02432 0.02337 1.61192 A7 2.00545 0.00090 0.00000 0.01457 0.01462 2.02007 A8 1.74676 0.00038 0.00000 -0.00308 -0.00421 1.74255 A9 1.71032 -0.00016 0.00000 -0.01167 -0.00987 1.70044 A10 2.08195 -0.00071 0.00000 0.00313 0.00343 2.08538 A11 2.09808 0.00131 0.00000 0.00378 0.00412 2.10221 A12 1.66216 -0.00304 0.00000 -0.03199 -0.03312 1.62904 A13 2.02950 -0.00045 0.00000 -0.00750 -0.00791 2.02159 A14 1.71803 0.00245 0.00000 0.02878 0.02758 1.74561 A15 1.69237 0.00034 0.00000 0.00588 0.00775 1.70011 A16 2.06464 -0.00121 0.00000 -0.00315 -0.00432 2.06033 A17 2.10031 0.00022 0.00000 0.00058 0.00103 2.10134 A18 2.10478 0.00098 0.00000 0.00217 0.00275 2.10753 A19 1.92368 0.00024 0.00000 0.00072 0.00122 1.92490 A20 1.87753 -0.00030 0.00000 -0.00462 -0.00405 1.87348 A21 1.98546 -0.00001 0.00000 -0.00146 -0.00319 1.98227 A22 1.85047 0.00004 0.00000 0.00327 0.00301 1.85348 A23 1.91832 -0.00026 0.00000 0.00242 0.00236 1.92068 A24 1.90294 0.00030 0.00000 -0.00015 0.00093 1.90387 A25 1.97582 -0.00174 0.00000 0.00468 0.00357 1.97939 A26 1.92407 0.00065 0.00000 0.00004 0.00048 1.92455 A27 1.87171 0.00063 0.00000 0.00093 0.00116 1.87286 A28 1.91826 0.00089 0.00000 0.00279 0.00235 1.92061 A29 1.90622 0.00024 0.00000 -0.00269 -0.00159 1.90463 A30 1.86378 -0.00062 0.00000 -0.00653 -0.00670 1.85708 A31 1.53806 0.00009 0.00000 0.02190 0.02441 1.56247 A32 1.88115 0.00019 0.00000 0.00393 -0.00107 1.88008 A33 1.78987 -0.00035 0.00000 -0.04579 -0.04446 1.74541 A34 2.19354 -0.00018 0.00000 0.00362 0.00334 2.19688 A35 2.08849 0.00049 0.00000 0.01071 0.01050 2.09899 A36 1.87156 -0.00026 0.00000 -0.00556 -0.00487 1.86669 A37 1.84797 0.00060 0.00000 0.02674 0.02141 1.86937 A38 1.59152 -0.00136 0.00000 -0.03009 -0.02842 1.56310 A39 1.67894 0.00053 0.00000 0.04680 0.04949 1.72843 A40 2.20396 -0.00038 0.00000 -0.00339 -0.00282 2.20114 A41 1.86783 0.00127 0.00000 0.00215 0.00126 1.86908 A42 2.12123 -0.00074 0.00000 -0.01566 -0.01580 2.10542 A43 2.42064 -0.01134 0.00000 -0.05593 -0.05588 2.36476 A44 1.89384 0.00096 0.00000 0.00737 0.00717 1.90101 A45 1.96841 0.01037 0.00000 0.04884 0.04893 2.01735 A46 2.35386 -0.00079 0.00000 -0.00111 -0.00076 2.35310 A47 1.89436 0.00181 0.00000 0.00812 0.00741 1.90177 A48 2.03496 -0.00102 0.00000 -0.00701 -0.00665 2.02830 A49 1.89443 -0.00375 0.00000 -0.00861 -0.00874 1.88569 D1 -0.58524 0.00002 0.00000 -0.01162 -0.01173 -0.59697 D2 2.94555 -0.00033 0.00000 -0.00179 -0.00266 2.94290 D3 1.20048 0.00032 0.00000 -0.00202 -0.00424 1.19625 D4 2.73601 -0.00016 0.00000 -0.01953 -0.01885 2.71716 D5 -0.01638 -0.00051 0.00000 -0.00970 -0.00978 -0.02616 D6 -1.76145 0.00013 0.00000 -0.00992 -0.01135 -1.77281 D7 0.02425 -0.00001 0.00000 -0.02572 -0.02575 -0.00150 D8 -2.94288 -0.00008 0.00000 -0.02335 -0.02265 -2.96553 D9 2.98699 -0.00001 0.00000 -0.01812 -0.01891 2.96808 D10 0.01987 -0.00007 0.00000 -0.01575 -0.01581 0.00406 D11 2.65159 0.00022 0.00000 0.07480 0.07408 2.72566 D12 -1.62159 0.00023 0.00000 0.07650 0.07603 -1.54556 D13 0.48803 0.00038 0.00000 0.07213 0.07238 0.56040 D14 -0.85591 0.00002 0.00000 0.06099 0.06079 -0.79512 D15 1.15409 0.00003 0.00000 0.06268 0.06275 1.21684 D16 -3.01947 0.00018 0.00000 0.05832 0.05909 -2.96038 D17 0.95548 0.00030 0.00000 0.05038 0.05156 1.00704 D18 2.96548 0.00030 0.00000 0.05208 0.05352 3.01900 D19 -1.20808 0.00046 0.00000 0.04772 0.04986 -1.15822 D20 -1.19779 0.00008 0.00000 0.13724 0.13767 -1.06012 D21 1.04329 -0.00069 0.00000 0.12893 0.12897 1.17226 D22 -3.11228 -0.00158 0.00000 0.11319 0.11281 -2.99947 D23 0.91559 0.00078 0.00000 0.13185 0.13198 1.04757 D24 -3.12651 0.00001 0.00000 0.12354 0.12327 -3.00324 D25 -0.99890 -0.00088 0.00000 0.10779 0.10712 -0.89178 D26 2.96087 0.00177 0.00000 0.14314 0.14356 3.10443 D27 -1.08124 0.00100 0.00000 0.13483 0.13486 -0.94639 D28 1.04637 0.00011 0.00000 0.11909 0.11870 1.16507 D29 0.60714 0.00035 0.00000 0.00368 0.00374 0.61089 D30 -2.70938 0.00033 0.00000 0.00114 0.00045 -2.70893 D31 -2.95208 0.00065 0.00000 0.00032 0.00092 -2.95116 D32 0.01458 0.00063 0.00000 -0.00223 -0.00237 0.01221 D33 -1.18577 -0.00054 0.00000 -0.01155 -0.00942 -1.19519 D34 1.78089 -0.00056 0.00000 -0.01410 -0.01271 1.76818 D35 -0.65562 0.00143 0.00000 0.06031 0.05994 -0.59568 D36 -2.81233 0.00104 0.00000 0.05323 0.05388 -2.75845 D37 1.44809 0.00108 0.00000 0.06045 0.06094 1.50903 D38 2.88760 0.00073 0.00000 0.06103 0.05997 2.94757 D39 0.73088 0.00033 0.00000 0.05395 0.05391 0.78479 D40 -1.29188 0.00038 0.00000 0.06117 0.06096 -1.23092 D41 1.10526 -0.00086 0.00000 0.04078 0.03843 1.14369 D42 -1.05146 -0.00125 0.00000 0.03370 0.03237 -1.01909 D43 -3.07422 -0.00120 0.00000 0.04092 0.03943 -3.03480 D44 -1.34645 -0.00053 0.00000 0.12958 0.12873 -1.21773 D45 0.87079 -0.00065 0.00000 0.14249 0.14152 1.01232 D46 2.84236 -0.00102 0.00000 0.11751 0.11676 2.95912 D47 2.83053 0.00041 0.00000 0.12802 0.12786 2.95839 D48 -1.23541 0.00030 0.00000 0.14093 0.14066 -1.09476 D49 0.73616 -0.00008 0.00000 0.11595 0.11589 0.85205 D50 0.77149 0.00027 0.00000 0.12815 0.12781 0.89930 D51 2.98873 0.00015 0.00000 0.14107 0.14061 3.12934 D52 -1.32288 -0.00022 0.00000 0.11608 0.11585 -1.20704 D53 0.11071 0.00003 0.00000 -0.08899 -0.08911 0.02160 D54 2.27061 0.00030 0.00000 -0.08345 -0.08409 2.18652 D55 -1.97329 0.00019 0.00000 -0.09131 -0.09176 -2.06505 D56 -2.05575 -0.00008 0.00000 -0.09074 -0.09020 -2.14595 D57 0.10415 0.00018 0.00000 -0.08520 -0.08518 0.01897 D58 2.14344 0.00008 0.00000 -0.09306 -0.09285 2.05059 D59 2.20604 -0.00015 0.00000 -0.09593 -0.09568 2.11036 D60 -1.91725 0.00011 0.00000 -0.09039 -0.09066 -2.00790 D61 0.12204 0.00001 0.00000 -0.09825 -0.09833 0.02371 D62 0.18819 -0.00201 0.00000 -0.15939 -0.16083 0.02736 D63 -1.62038 -0.00052 0.00000 -0.13992 -0.13935 -1.75972 D64 1.96487 -0.00075 0.00000 -0.09700 -0.09698 1.86788 D65 1.94809 -0.00182 0.00000 -0.12579 -0.12783 1.82026 D66 0.13952 -0.00033 0.00000 -0.10631 -0.10635 0.03317 D67 -2.55842 -0.00056 0.00000 -0.06339 -0.06399 -2.62241 D68 -1.72785 -0.00157 0.00000 -0.10640 -0.10779 -1.83565 D69 2.74677 -0.00008 0.00000 -0.08693 -0.08631 2.66046 D70 0.04882 -0.00032 0.00000 -0.04401 -0.04395 0.00488 D71 1.15823 0.00020 0.00000 0.04263 0.04532 1.20356 D72 -1.98908 0.00010 0.00000 0.04297 0.04632 -1.94276 D73 -0.50088 0.00016 0.00000 0.04087 0.04036 -0.46052 D74 2.63499 0.00006 0.00000 0.04121 0.04136 2.67635 D75 3.13688 0.00016 0.00000 0.02504 0.02391 -3.12240 D76 -0.01043 0.00005 0.00000 0.02537 0.02491 0.01448 D77 -1.34466 0.00155 0.00000 0.10884 0.10603 -1.23863 D78 1.82635 0.00156 0.00000 0.09368 0.09056 1.91691 D79 3.04086 0.00044 0.00000 0.06295 0.06411 3.10497 D80 -0.07131 0.00045 0.00000 0.04779 0.04864 -0.02267 D81 0.31734 0.00015 0.00000 0.09991 0.10000 0.41734 D82 -2.79483 0.00015 0.00000 0.08475 0.08453 -2.71030 D83 0.06512 -0.00061 0.00000 -0.03249 -0.03337 0.03175 D84 -3.05541 -0.00024 0.00000 -0.04157 -0.04358 -3.09900 D85 -0.03468 0.00036 0.00000 0.00516 0.00597 -0.02871 D86 3.10238 0.00028 0.00000 0.00544 0.00677 3.10915 Item Value Threshold Converged? Maximum Force 0.019897 0.000450 NO RMS Force 0.002248 0.000300 NO Maximum Displacement 0.403301 0.001800 NO RMS Displacement 0.092764 0.001200 NO Predicted change in Energy=-2.194078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.249360 0.701801 -0.719674 2 6 0 -1.322371 1.351690 0.096402 3 6 0 -1.367627 -1.357547 0.123723 4 6 0 -2.273432 -0.694403 -0.704986 5 1 0 -2.825970 1.260840 -1.470535 6 1 0 -2.866387 -1.248405 -1.446747 7 6 0 -0.958654 0.764074 1.415805 8 1 0 0.055381 1.126605 1.737681 9 1 0 -1.690018 1.162668 2.173929 10 6 0 -0.999704 -0.757122 1.436771 11 1 0 -0.012818 -1.164292 1.788248 12 1 0 -1.768526 -1.095193 2.186940 13 1 0 -1.225952 -2.447368 0.037381 14 1 0 -1.134659 2.432145 -0.014555 15 6 0 0.341136 -0.760342 -1.054425 16 1 0 0.007983 -1.423376 -1.857027 17 6 0 0.359150 0.649025 -1.100765 18 1 0 0.016570 1.270358 -1.931328 19 6 0 1.473226 1.100718 -0.226139 20 8 0 1.959550 2.178323 0.077483 21 6 0 1.442179 -1.178885 -0.143809 22 8 0 1.882227 -2.251474 0.237874 23 8 0 2.086585 -0.029483 0.353687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395581 0.000000 3 C 2.393677 2.709753 0.000000 4 C 1.396489 2.394418 1.395349 0.000000 5 H 1.099452 2.173559 3.394757 2.171253 0.000000 6 H 2.170867 3.394966 2.173608 1.099420 2.509684 7 C 2.496012 1.489431 2.517541 2.890251 3.473414 8 H 3.395716 2.154683 3.286460 3.834848 4.314262 9 H 2.982985 2.118256 3.264776 3.475231 3.818657 10 C 2.887967 2.519482 1.489957 2.492677 3.982443 11 H 3.843710 3.302641 2.154878 3.398145 4.941130 12 H 3.450913 3.249098 2.118116 2.962904 4.477299 13 H 3.396728 3.800740 1.102378 2.172834 4.310995 14 H 2.175739 1.102239 3.799363 3.398353 2.520390 15 C 2.993425 2.924438 2.159759 2.638640 3.780065 16 H 3.302355 3.645096 2.412470 2.657716 3.922459 17 C 2.636729 2.180473 2.916756 2.981934 3.264359 18 H 2.631692 2.431269 3.611803 3.257040 2.879662 19 C 3.776289 2.825310 3.773051 4.182008 4.478532 20 O 4.531060 3.384477 4.855371 5.175225 5.112665 21 C 4.182830 3.755562 2.828163 3.788853 5.092108 22 O 5.168051 4.824132 3.372490 4.536844 6.117363 23 O 4.526290 3.687115 3.707859 4.535709 5.396843 6 7 8 9 10 6 H 0.000000 7 C 3.985439 0.000000 8 H 4.931327 1.123966 0.000000 9 H 4.506263 1.126286 1.799452 0.000000 10 C 3.469948 1.521895 2.179949 2.169223 0.000000 11 H 4.314525 2.179889 2.292469 2.894217 1.123952 12 H 3.799007 2.169658 2.909442 2.259263 1.126114 13 H 2.516183 3.504977 4.160062 4.220491 2.205994 14 H 4.312367 2.204397 2.488164 2.590262 3.506563 15 C 3.268078 3.180462 3.382023 4.271513 2.829120 16 H 2.908772 4.053487 4.407559 5.081283 3.508338 17 C 3.758196 2.843057 2.894328 3.896991 3.203565 18 H 3.858812 3.522881 3.672030 4.447154 4.060491 19 C 5.083356 2.953531 2.422301 3.971180 3.511726 20 O 6.111908 3.508151 2.736463 4.329664 4.384255 21 C 4.501803 3.459983 3.283062 4.545925 2.939202 22 O 5.137454 4.307163 4.122888 5.307127 3.460631 23 O 5.409184 3.321342 2.716205 4.358582 3.350778 11 12 13 14 15 11 H 0.000000 12 H 1.801733 0.000000 13 H 2.486667 2.596799 0.000000 14 H 4.176480 4.206005 4.880643 0.000000 15 C 2.892965 3.881913 2.548305 3.667599 0.000000 16 H 3.654530 4.429149 2.481922 4.423278 1.093058 17 C 3.431163 4.286994 3.659997 2.567263 1.410245 18 H 4.445631 5.073710 4.386475 2.519742 2.235632 19 C 3.375848 4.599340 4.465861 2.935733 2.330500 20 O 4.241466 5.391129 5.616587 3.105967 3.540655 21 C 2.418693 3.968378 2.959865 4.438056 1.488857 22 O 2.678959 4.296957 3.120793 5.576882 2.503691 23 O 2.784466 4.399823 4.113286 4.070827 2.358713 16 17 18 19 20 16 H 0.000000 17 C 2.233853 0.000000 18 H 2.694773 1.092360 0.000000 19 C 3.343319 1.486661 2.249066 0.000000 20 O 4.530252 2.507649 2.938519 1.220627 0.000000 21 C 2.247624 2.330231 3.350579 2.281300 3.404040 22 O 2.930384 3.539013 4.537557 3.408780 4.433374 23 O 3.339278 2.357930 3.346019 1.410589 2.228639 21 22 23 21 C 0.000000 22 O 1.220562 0.000000 23 O 1.408505 2.234372 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 2.296494 -0.747905 -0.644411 2 6 0 1.348355 -1.367302 0.171081 3 6 0 1.391941 1.341051 0.095680 4 6 0 2.319688 0.647868 -0.682641 5 1 0 2.893056 -1.334525 -1.357704 6 1 0 2.931968 1.173842 -1.429092 7 6 0 0.949482 -0.730047 1.456854 8 1 0 -0.072628 -1.081355 1.765351 9 1 0 1.660565 -1.098296 2.248861 10 6 0 0.989440 0.790890 1.420552 11 1 0 -0.006583 1.209887 1.729823 12 1 0 1.737927 1.158510 2.177358 13 1 0 1.252239 2.426568 -0.036123 14 1 0 1.164030 -2.451470 0.096692 15 6 0 -0.284686 0.696806 -1.103665 16 1 0 0.069463 1.329046 -1.921972 17 6 0 -0.300979 -0.713325 -1.096387 18 1 0 0.063778 -1.365566 -1.893121 19 6 0 -1.437762 -1.132682 -0.234978 20 8 0 -1.931619 -2.198521 0.096722 21 6 0 -1.409697 1.148441 -0.239331 22 8 0 -1.860105 2.234270 0.089118 23 8 0 -2.066710 0.018074 0.284586 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207073 0.8794685 0.6749940 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5180896079 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998481 -0.040272 -0.001460 -0.037574 Ang= -6.32 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) = -0.503436402863E-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 0.001181726 0.000908000 0.000868150 2 6 -0.000421991 -0.000819730 -0.001025063 3 6 -0.000578684 -0.000337519 0.000377990 4 6 0.000888474 0.000037585 -0.000451308 5 1 -0.000108985 0.000009773 0.000110497 6 1 -0.000244612 -0.000025238 0.000173812 7 6 -0.000155714 0.000184604 0.000298648 8 1 0.000164781 -0.000014308 -0.000187009 9 1 -0.000056208 0.000072627 -0.000065035 10 6 0.000168291 0.000075242 -0.000226607 11 1 -0.000070629 0.000008732 0.000047319 12 1 0.000102192 -0.000105105 0.000053026 13 1 -0.000071783 0.000008642 0.000015654 14 1 -0.000331622 -0.000103496 -0.000297149 15 6 -0.000293809 -0.000238846 -0.000728696 16 1 0.000006526 0.000145055 -0.000041657 17 6 -0.001009628 0.000823798 0.000805708 18 1 0.000308942 -0.000107473 -0.000089360 19 6 0.001391361 -0.000682694 0.000481003 20 8 -0.001402591 0.000501932 -0.000403046 21 6 -0.000236045 0.000322510 -0.000025061 22 8 -0.000066041 0.000056907 0.000081066 23 8 0.000836049 -0.000721001 0.000227118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402591 RMS 0.000492694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778172 RMS 0.000261112 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 6 7 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07453 -0.00168 0.00196 0.00779 0.01163 Eigenvalues --- 0.01260 0.01400 0.01522 0.01769 0.02018 Eigenvalues --- 0.02377 0.02687 0.02769 0.03098 0.03259 Eigenvalues --- 0.03273 0.03467 0.03814 0.03903 0.04027 Eigenvalues --- 0.04128 0.04306 0.04543 0.05181 0.05773 Eigenvalues --- 0.06848 0.07081 0.07153 0.08210 0.08233 Eigenvalues --- 0.09054 0.09451 0.09947 0.10347 0.11549 Eigenvalues --- 0.12872 0.13313 0.14194 0.16747 0.28280 Eigenvalues --- 0.29314 0.30379 0.31489 0.32162 0.32300 Eigenvalues --- 0.32623 0.32738 0.33338 0.34749 0.35887 Eigenvalues --- 0.36442 0.36488 0.36649 0.39232 0.40846 Eigenvalues --- 0.41430 0.45163 0.50486 0.56912 0.67701 Eigenvalues --- 0.90654 1.14482 1.16834 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D69 D67 1 -0.56605 -0.54798 0.16485 -0.14476 0.14287 D30 D4 D82 D1 D74 1 0.13387 -0.13125 0.13009 -0.12135 -0.11816 RFO step: Lambda0=1.635023757D-08 Lambda=-1.72866991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07881272 RMS(Int)= 0.00304800 Iteration 2 RMS(Cart)= 0.00364557 RMS(Int)= 0.00101719 Iteration 3 RMS(Cart)= 0.00000674 RMS(Int)= 0.00101718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00101718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63727 -0.00152 0.00000 -0.00427 -0.00468 2.63259 R2 2.63898 0.00021 0.00000 0.00035 -0.00094 2.63804 R3 2.07766 -0.00001 0.00000 -0.00086 -0.00086 2.07681 R4 2.81462 -0.00003 0.00000 0.00215 0.00302 2.81764 R5 2.08293 -0.00013 0.00000 -0.00099 -0.00099 2.08193 R6 4.12050 -0.00059 0.00000 -0.05939 -0.05888 4.06162 R7 2.63683 -0.00025 0.00000 -0.01030 -0.01111 2.62572 R8 2.81561 -0.00003 0.00000 0.00090 0.00115 2.81676 R9 2.08319 -0.00002 0.00000 0.00040 0.00040 2.08359 R10 4.08135 0.00005 0.00000 0.08380 0.08323 4.16458 R11 2.07760 0.00003 0.00000 0.00115 0.00115 2.07875 R12 2.12399 0.00009 0.00000 0.00082 0.00082 2.12480 R13 2.12837 0.00002 0.00000 -0.00004 -0.00004 2.12833 R14 2.87596 0.00009 0.00000 0.00461 0.00600 2.88196 R15 2.12396 -0.00005 0.00000 0.00090 0.00090 2.12486 R16 2.12805 0.00000 0.00000 -0.00072 -0.00072 2.12732 R17 2.06558 -0.00006 0.00000 -0.00052 -0.00052 2.06506 R18 2.66498 -0.00020 0.00000 -0.00522 -0.00525 2.65973 R19 2.81353 0.00024 0.00000 0.00234 0.00221 2.81574 R20 2.06426 -0.00009 0.00000 -0.00150 -0.00150 2.06276 R21 2.80938 0.00003 0.00000 0.00867 0.00882 2.81821 R22 2.30665 -0.00022 0.00000 -0.00053 -0.00053 2.30612 R23 2.66563 0.00067 0.00000 -0.01634 -0.01629 2.64934 R24 2.30653 -0.00005 0.00000 -0.00049 -0.00049 2.30604 R25 2.66169 0.00026 0.00000 0.01058 0.01045 2.67214 A1 2.06108 0.00019 0.00000 -0.00602 -0.00601 2.05507 A2 2.10706 -0.00008 0.00000 0.00616 0.00612 2.11318 A3 2.10193 -0.00009 0.00000 0.00270 0.00249 2.10442 A4 2.09034 0.00013 0.00000 -0.00504 -0.00500 2.08535 A5 2.10683 -0.00020 0.00000 -0.00347 -0.00425 2.10257 A6 1.61192 0.00004 0.00000 -0.01368 -0.01302 1.59890 A7 2.02007 0.00006 0.00000 0.00390 0.00466 2.02473 A8 1.74255 -0.00004 0.00000 0.02615 0.02398 1.76653 A9 1.70044 0.00001 0.00000 -0.00008 0.00094 1.70138 A10 2.08538 -0.00007 0.00000 0.01760 0.01778 2.10316 A11 2.10221 0.00011 0.00000 -0.01695 -0.01841 2.08379 A12 1.62904 -0.00022 0.00000 0.03007 0.03056 1.65960 A13 2.02159 0.00001 0.00000 0.00714 0.00845 2.03004 A14 1.74561 0.00000 0.00000 -0.07796 -0.07996 1.66565 A15 1.70011 0.00010 0.00000 0.02668 0.02840 1.72851 A16 2.06033 -0.00002 0.00000 0.01231 0.01171 2.07204 A17 2.10134 0.00001 0.00000 -0.00171 -0.00188 2.09946 A18 2.10753 0.00004 0.00000 -0.00417 -0.00426 2.10327 A19 1.92490 -0.00008 0.00000 -0.00496 -0.00444 1.92046 A20 1.87348 -0.00006 0.00000 -0.01290 -0.01224 1.86124 A21 1.98227 0.00000 0.00000 0.00283 0.00091 1.98317 A22 1.85348 0.00007 0.00000 0.01541 0.01509 1.86857 A23 1.92068 0.00004 0.00000 -0.00123 -0.00089 1.91979 A24 1.90387 0.00003 0.00000 0.00161 0.00238 1.90625 A25 1.97939 -0.00011 0.00000 -0.00088 -0.00333 1.97606 A26 1.92455 0.00004 0.00000 -0.00118 -0.00030 1.92425 A27 1.87286 0.00005 0.00000 0.01199 0.01256 1.88542 A28 1.92061 0.00009 0.00000 -0.00336 -0.00313 1.91748 A29 1.90463 0.00001 0.00000 0.00658 0.00775 1.91237 A30 1.85708 -0.00008 0.00000 -0.01351 -0.01385 1.84323 A31 1.56247 0.00015 0.00000 0.00824 0.00979 1.57225 A32 1.88008 -0.00012 0.00000 -0.03882 -0.04185 1.83823 A33 1.74541 -0.00004 0.00000 0.07163 0.07320 1.81861 A34 2.19688 -0.00004 0.00000 0.00630 0.00740 2.20427 A35 2.09899 0.00010 0.00000 -0.01650 -0.01808 2.08091 A36 1.86669 -0.00006 0.00000 -0.00895 -0.00893 1.85776 A37 1.86937 0.00016 0.00000 0.03772 0.03469 1.90407 A38 1.56310 -0.00007 0.00000 0.00169 0.00283 1.56594 A39 1.72843 -0.00002 0.00000 -0.04834 -0.04664 1.68179 A40 2.20114 -0.00008 0.00000 -0.00522 -0.00424 2.19690 A41 1.86908 0.00000 0.00000 -0.00026 -0.00052 1.86856 A42 2.10542 0.00005 0.00000 0.00830 0.00770 2.11313 A43 2.36476 -0.00178 0.00000 -0.08542 -0.08557 2.27919 A44 1.90101 0.00032 0.00000 0.01145 0.01148 1.91248 A45 2.01735 0.00146 0.00000 0.07427 0.07406 2.09140 A46 2.35310 -0.00016 0.00000 0.00368 0.00379 2.35689 A47 1.90177 0.00038 0.00000 0.01251 0.01226 1.91403 A48 2.02830 -0.00022 0.00000 -0.01622 -0.01610 2.01221 A49 1.88569 -0.00065 0.00000 -0.01402 -0.01415 1.87154 D1 -0.59697 0.00000 0.00000 -0.00537 -0.00543 -0.60239 D2 2.94290 0.00000 0.00000 0.00712 0.00652 2.94941 D3 1.19625 0.00000 0.00000 0.01608 0.01390 1.21014 D4 2.71716 -0.00007 0.00000 -0.02408 -0.02349 2.69367 D5 -0.02616 -0.00007 0.00000 -0.01159 -0.01155 -0.03771 D6 -1.77281 -0.00007 0.00000 -0.00264 -0.00417 -1.77698 D7 -0.00150 0.00006 0.00000 -0.00315 -0.00330 -0.00481 D8 -2.96553 -0.00013 0.00000 -0.04318 -0.04261 -3.00813 D9 2.96808 0.00013 0.00000 0.01586 0.01505 2.98313 D10 0.00406 -0.00006 0.00000 -0.02417 -0.02425 -0.02020 D11 2.72566 -0.00002 0.00000 0.05704 0.05671 2.78238 D12 -1.54556 -0.00001 0.00000 0.06556 0.06552 -1.48004 D13 0.56040 -0.00001 0.00000 0.06042 0.06064 0.62105 D14 -0.79512 -0.00008 0.00000 0.04364 0.04344 -0.75168 D15 1.21684 -0.00007 0.00000 0.05217 0.05225 1.26909 D16 -2.96038 -0.00006 0.00000 0.04702 0.04737 -2.91301 D17 1.00704 -0.00007 0.00000 0.05871 0.05902 1.06606 D18 3.01900 -0.00006 0.00000 0.06724 0.06783 3.08683 D19 -1.15822 -0.00006 0.00000 0.06209 0.06295 -1.09527 D20 -1.06012 0.00004 0.00000 -0.10494 -0.10697 -1.16709 D21 1.17226 -0.00004 0.00000 -0.10121 -0.10179 1.07046 D22 -2.99947 0.00000 0.00000 -0.09665 -0.09702 -3.09649 D23 1.04757 0.00017 0.00000 -0.10926 -0.11158 0.93599 D24 -3.00324 0.00010 0.00000 -0.10553 -0.10641 -3.10965 D25 -0.89178 0.00013 0.00000 -0.10097 -0.10164 -0.99342 D26 3.10443 0.00023 0.00000 -0.09896 -0.10050 3.00393 D27 -0.94639 0.00016 0.00000 -0.09523 -0.09532 -1.04171 D28 1.16507 0.00019 0.00000 -0.09068 -0.09055 1.07453 D29 0.61089 -0.00016 0.00000 -0.03860 -0.03867 0.57221 D30 -2.70893 0.00002 0.00000 0.00184 0.00098 -2.70796 D31 -2.95116 -0.00003 0.00000 -0.01581 -0.01500 -2.96616 D32 0.01221 0.00016 0.00000 0.02464 0.02464 0.03685 D33 -1.19519 -0.00002 0.00000 0.03090 0.03307 -1.16212 D34 1.76818 0.00017 0.00000 0.07135 0.07271 1.84089 D35 -0.59568 0.00024 0.00000 0.09388 0.09384 -0.50184 D36 -2.75845 0.00018 0.00000 0.09986 0.10060 -2.65785 D37 1.50903 0.00022 0.00000 0.10981 0.11022 1.61924 D38 2.94757 0.00009 0.00000 0.07793 0.07726 3.02483 D39 0.78479 0.00002 0.00000 0.08391 0.08403 0.86882 D40 -1.23092 0.00007 0.00000 0.09386 0.09364 -1.13728 D41 1.14369 -0.00003 0.00000 0.08719 0.08540 1.22908 D42 -1.01909 -0.00010 0.00000 0.09317 0.09216 -0.92693 D43 -3.03480 -0.00005 0.00000 0.10312 0.10177 -2.93302 D44 -1.21773 -0.00007 0.00000 -0.11958 -0.11898 -1.33670 D45 1.01232 -0.00008 0.00000 -0.11873 -0.11689 0.89542 D46 2.95912 -0.00020 0.00000 -0.11121 -0.11170 2.84743 D47 2.95839 0.00006 0.00000 -0.13145 -0.12996 2.82843 D48 -1.09476 0.00005 0.00000 -0.13060 -0.12787 -1.22263 D49 0.85205 -0.00007 0.00000 -0.12308 -0.12268 0.72937 D50 0.89930 0.00002 0.00000 -0.12729 -0.12643 0.77287 D51 3.12934 0.00001 0.00000 -0.12644 -0.12435 3.00500 D52 -1.20704 -0.00011 0.00000 -0.11892 -0.11915 -1.32619 D53 0.02160 -0.00001 0.00000 -0.09672 -0.09685 -0.07525 D54 2.18652 0.00003 0.00000 -0.10150 -0.10205 2.08447 D55 -2.06505 -0.00001 0.00000 -0.11590 -0.11607 -2.18112 D56 -2.14595 0.00007 0.00000 -0.09132 -0.09100 -2.23694 D57 0.01897 0.00010 0.00000 -0.09610 -0.09619 -0.07722 D58 2.05059 0.00007 0.00000 -0.11050 -0.11021 1.94037 D59 2.11036 -0.00006 0.00000 -0.11012 -0.11011 2.00025 D60 -2.00790 -0.00002 0.00000 -0.11490 -0.11531 -2.12321 D61 0.02371 -0.00006 0.00000 -0.12930 -0.12933 -0.10562 D62 0.02736 -0.00015 0.00000 0.12180 0.12159 0.14895 D63 -1.75972 -0.00015 0.00000 0.09131 0.09139 -1.66833 D64 1.86788 -0.00010 0.00000 0.08272 0.08277 1.95065 D65 1.82026 -0.00007 0.00000 0.10425 0.10403 1.92429 D66 0.03317 -0.00007 0.00000 0.07376 0.07383 0.10700 D67 -2.62241 -0.00002 0.00000 0.06517 0.06520 -2.55720 D68 -1.83565 -0.00002 0.00000 0.06085 0.06047 -1.77517 D69 2.66046 -0.00002 0.00000 0.03036 0.03027 2.69073 D70 0.00488 0.00002 0.00000 0.02177 0.02165 0.02652 D71 1.20356 0.00009 0.00000 -0.00775 -0.00598 1.19758 D72 -1.94276 0.00009 0.00000 -0.01678 -0.01431 -1.95706 D73 -0.46052 -0.00008 0.00000 -0.05681 -0.05648 -0.51700 D74 2.67635 -0.00008 0.00000 -0.06585 -0.06481 2.61154 D75 -3.12240 -0.00008 0.00000 -0.02423 -0.02536 3.13543 D76 0.01448 -0.00008 0.00000 -0.03327 -0.03369 -0.01922 D77 -1.23863 0.00036 0.00000 0.04838 0.04595 -1.19268 D78 1.91691 0.00021 0.00000 0.01818 0.01602 1.93293 D79 3.10497 0.00019 0.00000 0.02641 0.02654 3.13151 D80 -0.02267 0.00004 0.00000 -0.00378 -0.00339 -0.02606 D81 0.41734 0.00027 0.00000 0.02274 0.02227 0.43961 D82 -2.71030 0.00012 0.00000 -0.00746 -0.00766 -2.71797 D83 0.03175 -0.00010 0.00000 -0.01751 -0.01797 0.01378 D84 -3.09900 -0.00019 0.00000 -0.03965 -0.04281 3.14138 D85 -0.02871 0.00011 0.00000 0.03106 0.03166 0.00295 D86 3.10915 0.00012 0.00000 0.02396 0.02519 3.13434 Item Value Threshold Converged? Maximum Force 0.001778 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.314761 0.001800 NO RMS Displacement 0.079253 0.001200 NO Predicted change in Energy=-7.887900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219129 0.758867 -0.718895 2 6 0 -1.264703 1.347500 0.107741 3 6 0 -1.448106 -1.358554 0.096931 4 6 0 -2.310066 -0.634159 -0.717255 5 1 0 -2.777548 1.354654 -1.454425 6 1 0 -2.958078 -1.148726 -1.442075 7 6 0 -0.947702 0.722182 1.423668 8 1 0 0.058870 1.071002 1.783399 9 1 0 -1.711911 1.106956 2.156064 10 6 0 -0.994765 -0.802023 1.403280 11 1 0 0.013445 -1.219068 1.675170 12 1 0 -1.699281 -1.168248 2.201282 13 1 0 -1.392516 -2.454213 -0.013250 14 1 0 -1.027855 2.419235 0.012573 15 6 0 0.376087 -0.806411 -1.009503 16 1 0 0.115559 -1.517680 -1.797156 17 6 0 0.340199 0.597070 -1.109100 18 1 0 -0.042359 1.168599 -1.956757 19 6 0 1.449408 1.124244 -0.263046 20 8 0 1.809484 2.270609 -0.049876 21 6 0 1.486056 -1.134367 -0.071108 22 8 0 1.959265 -2.164696 0.380149 23 8 0 2.114158 0.057582 0.358127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393107 0.000000 3 C 2.396564 2.712284 0.000000 4 C 1.395991 2.387546 1.389469 0.000000 5 H 1.098999 2.174653 3.396413 2.171943 0.000000 6 H 2.169779 3.391252 2.166238 1.100029 2.509911 7 C 2.491676 1.491032 2.517955 2.877368 3.468685 8 H 3.398263 2.153167 3.319322 3.843528 4.313842 9 H 2.940039 2.110328 3.223098 3.412511 3.772608 10 C 2.905008 2.524230 1.490568 2.500973 3.999506 11 H 3.824678 3.267685 2.155556 3.385929 4.920168 12 H 3.537153 3.301630 2.127815 3.029219 4.570765 13 H 3.391917 3.805784 1.102587 2.156413 4.301484 14 H 2.170485 1.101712 3.802028 3.391155 2.519295 15 C 3.044617 2.929122 2.203801 2.707489 3.848840 16 H 3.434542 3.707157 2.461287 2.798295 4.091190 17 C 2.593955 2.149316 2.911531 2.948452 3.227000 18 H 2.537422 2.405885 3.546867 3.150999 2.787151 19 C 3.714764 2.748404 3.832683 4.175157 4.397685 20 O 4.354616 3.213658 4.878962 5.084660 4.883912 21 C 4.210981 3.709222 2.947508 3.883074 5.127096 22 O 5.216713 4.775321 3.512869 4.666264 6.179715 23 O 4.519862 3.625366 3.842315 4.605291 5.375549 6 7 8 9 10 6 H 0.000000 7 C 3.969180 0.000000 8 H 4.942960 1.124398 0.000000 9 H 4.425792 1.126264 1.809928 0.000000 10 C 3.474312 1.525068 2.182398 2.173748 0.000000 11 H 4.307216 2.180713 2.293077 2.935728 1.124428 12 H 3.854738 2.177908 2.877493 2.275688 1.125731 13 H 2.489341 3.514552 4.214453 4.182088 2.212351 14 H 4.309537 2.208529 2.476798 2.604719 3.508798 15 C 3.379490 3.163753 3.380179 4.247531 2.775028 16 H 3.115999 4.064629 4.418695 5.084910 3.462337 17 C 3.746639 2.844162 2.944539 3.890043 3.170433 18 H 3.759828 3.527918 3.742799 4.439200 4.010022 19 C 5.097297 2.958513 2.474747 3.980745 3.530033 20 O 6.029902 3.488701 2.804390 4.315146 4.406421 21 C 4.650816 3.406510 3.215542 4.495644 2.904952 22 O 5.341625 4.227701 4.006289 5.228299 3.410274 23 O 5.515748 3.309389 2.698635 4.355751 3.390674 11 12 13 14 15 11 H 0.000000 12 H 1.792430 0.000000 13 H 2.520530 2.579140 0.000000 14 H 4.133495 4.255737 4.887140 0.000000 15 C 2.740304 3.840211 2.614522 3.663398 0.000000 16 H 3.486638 4.404913 2.516685 4.481274 1.092783 17 C 3.340252 4.270182 3.676073 2.539687 1.407468 18 H 4.346834 5.049310 4.327229 2.532500 2.230034 19 C 3.363003 4.608978 4.576493 2.808879 2.331662 20 O 4.287119 5.404155 5.707722 2.841915 3.527544 21 C 2.285879 3.912963 3.167257 4.353716 1.490025 22 O 2.521410 4.206470 3.387184 5.483650 2.506496 23 O 2.788805 4.409331 4.329411 3.945764 2.374403 16 17 18 19 20 16 H 0.000000 17 C 2.235185 0.000000 18 H 2.695646 1.091567 0.000000 19 C 3.333528 1.491330 2.257431 0.000000 20 O 4.502611 2.466067 2.877489 1.220348 0.000000 21 C 2.237059 2.321269 3.345950 2.267049 3.420368 22 O 2.925498 3.530805 4.536351 3.389806 4.458619 23 O 3.334830 2.364473 3.353150 1.401969 2.270855 21 22 23 21 C 0.000000 22 O 1.220302 0.000000 23 O 1.414035 2.227778 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 2.269441 -0.825773 -0.572592 2 6 0 1.285211 -1.329799 0.274756 3 6 0 1.471616 1.361595 -0.004772 4 6 0 2.361665 0.560429 -0.709450 5 1 0 2.853437 -1.491807 -1.223089 6 1 0 3.035930 1.000314 -1.459071 7 6 0 0.921561 -0.574696 1.507944 8 1 0 -0.097689 -0.887794 1.864833 9 1 0 1.658453 -0.880922 2.302731 10 6 0 0.970868 0.939646 1.334258 11 1 0 -0.046076 1.379496 1.525820 12 1 0 1.646496 1.387036 2.115692 13 1 0 1.421145 2.440207 -0.227813 14 1 0 1.050870 -2.406283 0.280683 15 6 0 -0.312017 0.694885 -1.114227 16 1 0 -0.022517 1.323024 -1.960281 17 6 0 -0.273975 -0.711345 -1.069123 18 1 0 0.138346 -1.365123 -1.839892 19 6 0 -1.413525 -1.152669 -0.214299 20 8 0 -1.782216 -2.272355 0.101323 21 6 0 -1.454796 1.113645 -0.254651 22 8 0 -1.942940 2.183270 0.072080 23 8 0 -2.099181 -0.030123 0.270762 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2226833 0.8831457 0.6735914 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7018039590 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999710 0.022786 0.002949 -0.007244 Ang= 2.76 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478654105349E-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 -0.000982241 0.000459874 0.001185050 2 6 -0.001573970 0.000469617 0.001257644 3 6 0.002369150 -0.001623885 0.002697287 4 6 -0.002641496 -0.002308181 -0.001046099 5 1 0.000350056 0.000143212 -0.000550811 6 1 0.000748533 0.000179532 -0.000771419 7 6 -0.000302977 -0.001455338 -0.000835247 8 1 -0.000644990 -0.000403081 0.000077097 9 1 0.000936625 -0.000248340 0.000725465 10 6 -0.000661532 0.001621631 -0.000341011 11 1 -0.001224167 -0.000345536 0.001504269 12 1 -0.000926570 0.000849096 -0.000674421 13 1 0.001880771 0.000381597 0.000601452 14 1 0.000168025 0.000862319 0.000448986 15 6 0.001559754 0.001217559 -0.001424439 16 1 -0.003261454 -0.000109776 0.001784162 17 6 0.002887659 -0.003882436 -0.001549516 18 1 0.001692499 0.000755080 -0.001417601 19 6 -0.008689205 0.005619049 -0.005064671 20 8 0.007851107 -0.001911012 0.005391898 21 6 0.001171871 -0.003860106 -0.000762964 22 8 0.000062230 -0.000635656 -0.000405277 23 8 -0.000769680 0.004224781 -0.000829835 ------------------------------------------------------------------- Cartesian Forces: Max 0.008689205 RMS 0.002319345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012086988 RMS 0.001534289 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07461 0.00159 0.00199 0.00775 0.01165 Eigenvalues --- 0.01262 0.01402 0.01555 0.01796 0.02024 Eigenvalues --- 0.02383 0.02695 0.02776 0.03141 0.03272 Eigenvalues --- 0.03318 0.03607 0.03827 0.03946 0.04050 Eigenvalues --- 0.04216 0.04349 0.04551 0.05184 0.05834 Eigenvalues --- 0.06851 0.07097 0.07179 0.08223 0.08253 Eigenvalues --- 0.09128 0.09703 0.10104 0.10462 0.11702 Eigenvalues --- 0.12929 0.13316 0.14357 0.16818 0.28329 Eigenvalues --- 0.29351 0.30412 0.31491 0.32162 0.32301 Eigenvalues --- 0.32625 0.32739 0.33345 0.34758 0.35903 Eigenvalues --- 0.36456 0.36495 0.36671 0.39262 0.40872 Eigenvalues --- 0.41481 0.45170 0.50519 0.56924 0.67691 Eigenvalues --- 0.90506 1.14488 1.16835 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D69 D67 1 -0.56741 -0.54638 0.16129 -0.14501 0.14131 D30 D82 D4 D35 D29 1 0.13424 0.13199 -0.12865 -0.12265 0.12077 RFO step: Lambda0=5.438318865D-05 Lambda=-4.10984661D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04358288 RMS(Int)= 0.00140379 Iteration 2 RMS(Cart)= 0.00151806 RMS(Int)= 0.00036156 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00036156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63259 0.00056 0.00000 0.00030 0.00021 2.63280 R2 2.63804 0.00117 0.00000 0.00299 0.00246 2.64050 R3 2.07681 0.00027 0.00000 0.00064 0.00064 2.07745 R4 2.81764 0.00077 0.00000 -0.00110 -0.00084 2.81680 R5 2.08193 0.00084 0.00000 0.00104 0.00104 2.08298 R6 4.06162 0.00378 0.00000 0.03592 0.03610 4.09772 R7 2.62572 0.00148 0.00000 0.01131 0.01089 2.63661 R8 2.81676 -0.00041 0.00000 -0.00298 -0.00284 2.81392 R9 2.08359 -0.00034 0.00000 -0.00121 -0.00121 2.08237 R10 4.16458 0.00063 0.00000 -0.06673 -0.06689 4.09769 R11 2.07875 -0.00002 0.00000 -0.00084 -0.00084 2.07791 R12 2.12480 -0.00068 0.00000 -0.00095 -0.00095 2.12385 R13 2.12833 -0.00025 0.00000 -0.00005 -0.00005 2.12828 R14 2.88196 -0.00115 0.00000 -0.00759 -0.00711 2.87485 R15 2.12486 -0.00061 0.00000 -0.00083 -0.00083 2.12403 R16 2.12732 -0.00017 0.00000 0.00022 0.00022 2.12754 R17 2.06506 -0.00044 0.00000 -0.00143 -0.00143 2.06363 R18 2.65973 0.00278 0.00000 0.00654 0.00660 2.66633 R19 2.81574 -0.00062 0.00000 0.00043 0.00034 2.81608 R20 2.06276 0.00090 0.00000 0.00150 0.00150 2.06426 R21 2.81821 0.00202 0.00000 -0.00573 -0.00565 2.81256 R22 2.30612 0.00146 0.00000 0.00000 0.00000 2.30612 R23 2.64934 -0.00164 0.00000 0.01653 0.01659 2.66593 R24 2.30604 0.00041 0.00000 0.00053 0.00053 2.30656 R25 2.67214 0.00076 0.00000 -0.01098 -0.01103 2.66111 A1 2.05507 0.00010 0.00000 0.00240 0.00252 2.05759 A2 2.11318 -0.00024 0.00000 -0.00357 -0.00365 2.10953 A3 2.10442 0.00010 0.00000 -0.00058 -0.00072 2.10369 A4 2.08535 -0.00079 0.00000 -0.00309 -0.00298 2.08236 A5 2.10257 0.00045 0.00000 0.00668 0.00632 2.10889 A6 1.59890 -0.00077 0.00000 -0.00909 -0.00882 1.59008 A7 2.02473 0.00016 0.00000 -0.00238 -0.00210 2.02263 A8 1.76653 0.00168 0.00000 0.01041 0.00973 1.77626 A9 1.70138 -0.00040 0.00000 -0.00375 -0.00342 1.69797 A10 2.10316 -0.00030 0.00000 -0.00855 -0.00821 2.09494 A11 2.08379 0.00012 0.00000 0.00859 0.00794 2.09174 A12 1.65960 -0.00134 0.00000 -0.02856 -0.02843 1.63117 A13 2.03004 0.00010 0.00000 -0.00215 -0.00177 2.02827 A14 1.66565 0.00220 0.00000 0.05180 0.05119 1.71684 A15 1.72851 -0.00062 0.00000 -0.01722 -0.01681 1.71171 A16 2.07204 -0.00047 0.00000 -0.00557 -0.00581 2.06623 A17 2.09946 0.00006 0.00000 0.00029 0.00030 2.09977 A18 2.10327 0.00040 0.00000 0.00324 0.00329 2.10656 A19 1.92046 0.00035 0.00000 0.00212 0.00221 1.92267 A20 1.86124 0.00003 0.00000 0.00274 0.00289 1.86413 A21 1.98317 0.00062 0.00000 0.00372 0.00332 1.98650 A22 1.86857 -0.00021 0.00000 -0.00593 -0.00600 1.86258 A23 1.91979 -0.00060 0.00000 -0.00136 -0.00128 1.91852 A24 1.90625 -0.00023 0.00000 -0.00181 -0.00169 1.90456 A25 1.97606 0.00029 0.00000 0.00147 0.00097 1.97703 A26 1.92425 0.00038 0.00000 0.00015 0.00035 1.92460 A27 1.88542 -0.00024 0.00000 -0.00365 -0.00355 1.88188 A28 1.91748 -0.00048 0.00000 0.00148 0.00152 1.91901 A29 1.91237 0.00009 0.00000 -0.00323 -0.00298 1.90939 A30 1.84323 -0.00007 0.00000 0.00382 0.00375 1.84698 A31 1.57225 -0.00141 0.00000 -0.01773 -0.01743 1.55482 A32 1.83823 0.00122 0.00000 0.03417 0.03356 1.87179 A33 1.81861 -0.00003 0.00000 -0.03518 -0.03483 1.78378 A34 2.20427 0.00067 0.00000 -0.00079 -0.00032 2.20395 A35 2.08091 -0.00056 0.00000 0.00561 0.00490 2.08580 A36 1.85776 0.00007 0.00000 0.00467 0.00473 1.86249 A37 1.90407 -0.00189 0.00000 -0.02781 -0.02825 1.87582 A38 1.56594 0.00075 0.00000 0.02175 0.02189 1.58783 A39 1.68179 0.00090 0.00000 0.01154 0.01197 1.69376 A40 2.19690 0.00051 0.00000 -0.00396 -0.00348 2.19341 A41 1.86856 0.00033 0.00000 0.00511 0.00481 1.87336 A42 2.11313 -0.00078 0.00000 -0.00460 -0.00484 2.10828 A43 2.27919 0.01209 0.00000 0.09506 0.09489 2.37409 A44 1.91248 -0.00209 0.00000 -0.01522 -0.01519 1.89729 A45 2.09140 -0.00999 0.00000 -0.07949 -0.07963 2.01177 A46 2.35689 0.00011 0.00000 -0.00493 -0.00486 2.35203 A47 1.91403 -0.00140 0.00000 -0.01012 -0.01027 1.90376 A48 2.01221 0.00129 0.00000 0.01510 0.01517 2.02738 A49 1.87154 0.00312 0.00000 0.01636 0.01634 1.88788 D1 -0.60239 -0.00037 0.00000 -0.00367 -0.00375 -0.60615 D2 2.94941 0.00012 0.00000 -0.00645 -0.00669 2.94272 D3 1.21014 0.00100 0.00000 0.00253 0.00186 1.21201 D4 2.69367 -0.00014 0.00000 0.00912 0.00926 2.70293 D5 -0.03771 0.00035 0.00000 0.00634 0.00632 -0.03139 D6 -1.77698 0.00122 0.00000 0.01532 0.01488 -1.76210 D7 -0.00481 0.00037 0.00000 0.00259 0.00255 -0.00225 D8 -3.00813 0.00051 0.00000 0.01907 0.01928 -2.98885 D9 2.98313 0.00012 0.00000 -0.01041 -0.01069 2.97244 D10 -0.02020 0.00025 0.00000 0.00606 0.00604 -0.01416 D11 2.78238 0.00019 0.00000 -0.01051 -0.01056 2.77182 D12 -1.48004 0.00014 0.00000 -0.01492 -0.01492 -1.49497 D13 0.62105 0.00025 0.00000 -0.01308 -0.01303 0.60801 D14 -0.75168 -0.00020 0.00000 -0.00576 -0.00581 -0.75749 D15 1.26909 -0.00025 0.00000 -0.01017 -0.01018 1.25891 D16 -2.91301 -0.00014 0.00000 -0.00833 -0.00829 -2.92130 D17 1.06606 0.00032 0.00000 -0.00513 -0.00509 1.06097 D18 3.08683 0.00027 0.00000 -0.00954 -0.00946 3.07737 D19 -1.09527 0.00038 0.00000 -0.00770 -0.00757 -1.10283 D20 -1.16709 0.00001 0.00000 0.04149 0.04082 -1.12626 D21 1.07046 0.00038 0.00000 0.03926 0.03879 1.10925 D22 -3.09649 -0.00025 0.00000 0.03811 0.03793 -3.05856 D23 0.93599 -0.00074 0.00000 0.03762 0.03697 0.97296 D24 -3.10965 -0.00037 0.00000 0.03539 0.03494 -3.07471 D25 -0.99342 -0.00100 0.00000 0.03424 0.03408 -0.95934 D26 3.00393 -0.00027 0.00000 0.03668 0.03624 3.04017 D27 -1.04171 0.00011 0.00000 0.03445 0.03420 -1.00750 D28 1.07453 -0.00052 0.00000 0.03330 0.03334 1.10787 D29 0.57221 0.00041 0.00000 0.01683 0.01689 0.58910 D30 -2.70796 0.00025 0.00000 0.00007 -0.00016 -2.70811 D31 -2.96616 0.00019 0.00000 0.01036 0.01070 -2.95546 D32 0.03685 0.00002 0.00000 -0.00640 -0.00634 0.03051 D33 -1.16212 -0.00131 0.00000 -0.02499 -0.02435 -1.18647 D34 1.84089 -0.00147 0.00000 -0.04175 -0.04139 1.79950 D35 -0.50184 -0.00086 0.00000 -0.03444 -0.03442 -0.53625 D36 -2.65785 -0.00073 0.00000 -0.03756 -0.03738 -2.69523 D37 1.61924 -0.00072 0.00000 -0.04015 -0.04005 1.57920 D38 3.02483 -0.00065 0.00000 -0.03057 -0.03065 2.99418 D39 0.86882 -0.00052 0.00000 -0.03369 -0.03361 0.83521 D40 -1.13728 -0.00051 0.00000 -0.03628 -0.03628 -1.17355 D41 1.22908 -0.00113 0.00000 -0.03798 -0.03843 1.19065 D42 -0.92693 -0.00101 0.00000 -0.04109 -0.04140 -0.96832 D43 -2.93302 -0.00100 0.00000 -0.04368 -0.04406 -2.97708 D44 -1.33670 0.00074 0.00000 0.05443 0.05457 -1.28213 D45 0.89542 0.00122 0.00000 0.05477 0.05520 0.95063 D46 2.84743 0.00174 0.00000 0.05905 0.05861 2.90604 D47 2.82843 0.00091 0.00000 0.05945 0.06004 2.88846 D48 -1.22263 0.00138 0.00000 0.05979 0.06067 -1.16196 D49 0.72937 0.00191 0.00000 0.06407 0.06408 0.79345 D50 0.77287 0.00042 0.00000 0.05305 0.05351 0.82637 D51 3.00500 0.00089 0.00000 0.05339 0.05414 3.05913 D52 -1.32619 0.00142 0.00000 0.05767 0.05755 -1.26864 D53 -0.07525 0.00034 0.00000 0.03009 0.03003 -0.04522 D54 2.08447 0.00069 0.00000 0.03246 0.03234 2.11681 D55 -2.18112 0.00039 0.00000 0.03606 0.03602 -2.14510 D56 -2.23694 -0.00011 0.00000 0.02563 0.02568 -2.21127 D57 -0.07722 0.00023 0.00000 0.02801 0.02799 -0.04923 D58 1.94037 -0.00007 0.00000 0.03161 0.03166 1.97204 D59 2.00025 0.00062 0.00000 0.03468 0.03465 2.03490 D60 -2.12321 0.00097 0.00000 0.03705 0.03696 -2.08625 D61 -0.10562 0.00067 0.00000 0.04065 0.04064 -0.06498 D62 0.14895 -0.00069 0.00000 -0.05261 -0.05272 0.09624 D63 -1.66833 -0.00039 0.00000 -0.05660 -0.05684 -1.72517 D64 1.95065 -0.00028 0.00000 -0.04841 -0.04846 1.90219 D65 1.92429 -0.00128 0.00000 -0.04867 -0.04865 1.87563 D66 0.10700 -0.00098 0.00000 -0.05265 -0.05277 0.05422 D67 -2.55720 -0.00087 0.00000 -0.04447 -0.04440 -2.60160 D68 -1.77517 -0.00119 0.00000 -0.02939 -0.02966 -1.80483 D69 2.69073 -0.00089 0.00000 -0.03337 -0.03378 2.65695 D70 0.02652 -0.00078 0.00000 -0.02519 -0.02540 0.00112 D71 1.19758 -0.00088 0.00000 -0.01307 -0.01261 1.18497 D72 -1.95706 -0.00078 0.00000 -0.00675 -0.00601 -1.96307 D73 -0.51700 0.00101 0.00000 0.02739 0.02737 -0.48963 D74 2.61154 0.00111 0.00000 0.03371 0.03397 2.64552 D75 3.13543 0.00048 0.00000 0.01216 0.01190 -3.13586 D76 -0.01922 0.00058 0.00000 0.01847 0.01850 -0.00071 D77 -1.19268 -0.00137 0.00000 -0.02484 -0.02571 -1.21839 D78 1.93293 -0.00082 0.00000 0.00078 0.00022 1.93315 D79 3.13151 0.00024 0.00000 -0.00057 -0.00105 3.13046 D80 -0.02606 0.00080 0.00000 0.02506 0.02488 -0.00118 D81 0.43961 -0.00005 0.00000 0.00711 0.00657 0.44618 D82 -2.71797 0.00050 0.00000 0.03273 0.03250 -2.68546 D83 0.01378 -0.00041 0.00000 -0.01316 -0.01305 0.00073 D84 3.14138 0.00030 0.00000 0.01104 0.00858 -3.13322 D85 0.00295 -0.00010 0.00000 -0.00290 -0.00298 -0.00003 D86 3.13434 -0.00002 0.00000 0.00191 0.00212 3.13646 Item Value Threshold Converged? Maximum Force 0.012087 0.000450 NO RMS Force 0.001534 0.000300 NO Maximum Displacement 0.200155 0.001800 NO RMS Displacement 0.043631 0.001200 NO Predicted change in Energy=-2.271307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.223147 0.733302 -0.718877 2 6 0 -1.288525 1.351163 0.109249 3 6 0 -1.400369 -1.358875 0.116961 4 6 0 -2.280238 -0.662809 -0.712494 5 1 0 -2.782791 1.311733 -1.467717 6 1 0 -2.897372 -1.196312 -1.449790 7 6 0 -0.968383 0.740841 1.430938 8 1 0 0.031368 1.104397 1.793511 9 1 0 -1.736276 1.123136 2.160736 10 6 0 -0.997098 -0.780192 1.428374 11 1 0 0.004700 -1.183222 1.740333 12 1 0 -1.728560 -1.141723 2.204125 13 1 0 -1.299265 -2.451458 0.015354 14 1 0 -1.070028 2.427019 0.010362 15 6 0 0.345962 -0.783244 -1.032371 16 1 0 0.038874 -1.480091 -1.815069 17 6 0 0.343321 0.624972 -1.120295 18 1 0 -0.013224 1.209423 -1.971495 19 6 0 1.453422 1.124857 -0.264167 20 8 0 1.915402 2.216421 0.026194 21 6 0 1.461799 -1.153350 -0.116594 22 8 0 1.915308 -2.205535 0.304183 23 8 0 2.103632 0.019903 0.324486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393220 0.000000 3 C 2.398498 2.712356 0.000000 4 C 1.397292 2.390573 1.395232 0.000000 5 H 1.099338 2.172833 3.399182 2.172955 0.000000 6 H 2.170766 3.392436 2.173052 1.099584 2.510724 7 C 2.489215 1.490585 2.514350 2.878453 3.467014 8 H 3.395974 2.154008 3.305813 3.840130 4.312549 9 H 2.946385 2.112126 3.232681 3.426506 3.781062 10 C 2.899060 2.523429 1.489063 2.498708 3.994019 11 H 3.831981 3.279630 2.154161 3.392363 4.928132 12 H 3.507745 3.285820 2.123939 3.006721 4.540183 13 H 3.396373 3.803795 1.101945 2.165949 4.308358 14 H 2.174890 1.102264 3.801773 3.396198 2.522327 15 C 2.999752 2.920709 2.168407 2.648349 3.790455 16 H 3.349251 3.671647 2.412230 2.694792 3.984561 17 C 2.599928 2.168422 2.916660 2.950889 3.219459 18 H 2.584473 2.444582 3.589147 3.198389 2.816870 19 C 3.725215 2.776495 3.802408 4.163768 4.407828 20 O 4.458963 3.319746 4.877019 5.141888 5.012309 21 C 4.183422 3.726643 2.879026 3.820807 5.091041 22 O 5.177859 4.790892 3.427185 4.584348 6.130492 23 O 4.507611 3.650385 3.771222 4.556286 5.362643 6 7 8 9 10 6 H 0.000000 7 C 3.971417 0.000000 8 H 4.938601 1.123892 0.000000 9 H 4.445659 1.126239 1.805483 0.000000 10 C 3.473907 1.521306 2.177784 2.169192 0.000000 11 H 4.312665 2.178219 2.288393 2.920106 1.123989 12 H 3.836691 2.172495 2.882881 2.265287 1.125846 13 H 2.505191 3.507725 4.192437 4.191821 2.209312 14 H 4.312743 2.207161 2.478310 2.601559 3.507460 15 C 3.296070 3.180916 3.412883 4.262151 2.803406 16 H 2.972456 4.060008 4.438636 5.072965 3.476064 17 C 3.731988 2.871024 2.969415 3.916383 3.204204 18 H 3.791839 3.564891 3.766735 4.477911 4.060257 19 C 5.071778 2.980937 2.501339 4.006786 3.535386 20 O 6.081781 3.530843 2.812399 4.368786 4.407772 21 C 4.558687 3.447985 3.285127 4.538315 2.927857 22 O 5.220809 4.273919 4.089374 5.278343 3.431839 23 O 5.444013 3.343840 2.761964 4.397026 3.387219 11 12 13 14 15 11 H 0.000000 12 H 1.794718 0.000000 13 H 2.506850 2.586584 0.000000 14 H 4.145079 4.240539 4.883862 0.000000 15 C 2.822115 3.860965 2.566600 3.660343 0.000000 16 H 3.567939 4.403662 2.466702 4.452794 1.092024 17 C 3.401091 4.297169 3.667725 2.554078 1.410961 18 H 4.416191 5.089800 4.359302 2.554825 2.231970 19 C 3.382905 4.621132 4.521664 2.852856 2.336119 20 O 4.259886 5.412852 5.667741 2.992890 3.547068 21 C 2.360553 3.945157 3.053845 4.386947 1.490207 22 O 2.599630 4.244909 3.236878 5.518978 2.504423 23 O 2.803150 4.423586 4.216977 3.995623 2.361251 16 17 18 19 20 16 H 0.000000 17 C 2.237564 0.000000 18 H 2.694563 1.092359 0.000000 19 C 3.345445 1.488342 2.252369 0.000000 20 O 4.536057 2.513679 2.953710 1.220347 0.000000 21 C 2.239708 2.328269 3.346497 2.282997 3.403160 22 O 2.922072 3.537238 4.534301 3.409967 4.430685 23 O 3.330301 2.356310 3.341791 1.410748 2.224658 21 22 23 21 C 0.000000 22 O 1.220581 0.000000 23 O 1.408199 2.233484 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 2.262023 -0.810372 -0.621496 2 6 0 1.302031 -1.361500 0.224516 3 6 0 1.438459 1.341464 0.044941 4 6 0 2.331722 0.582268 -0.711615 5 1 0 2.834294 -1.444178 -1.313839 6 1 0 2.971363 1.057996 -1.468996 7 6 0 0.955620 -0.657377 1.491818 8 1 0 -0.055893 -0.987093 1.854121 9 1 0 1.702107 -0.993098 2.265422 10 6 0 0.998311 0.859454 1.383314 11 1 0 -0.007006 1.290861 1.641336 12 1 0 1.714078 1.269198 2.149681 13 1 0 1.349848 2.424917 -0.135504 14 1 0 1.076150 -2.439993 0.195934 15 6 0 -0.284762 0.699426 -1.104094 16 1 0 0.047531 1.337202 -1.925885 17 6 0 -0.292887 -0.711467 -1.092961 18 1 0 0.078774 -1.356966 -1.891990 19 6 0 -1.427897 -1.141641 -0.231644 20 8 0 -1.906736 -2.206618 0.123015 21 6 0 -1.418984 1.141303 -0.244442 22 8 0 -1.872886 2.223816 0.090155 23 8 0 -2.082010 0.006778 0.261792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199998 0.8801254 0.6754369 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5113833202 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.010960 -0.003448 0.008794 Ang= -1.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498188521777E-01 A.U. after 16 cycles NFock= 15 Conv=0.23D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656588 -0.002220699 -0.000636545 2 6 0.000894566 0.000254929 0.000208765 3 6 0.000185427 0.000750279 -0.001139521 4 6 -0.001161908 0.000293236 0.000833842 5 1 -0.000033325 -0.000115048 -0.000149983 6 1 0.000404610 -0.000010502 -0.000201435 7 6 0.000728411 0.001032119 -0.000321090 8 1 0.000166642 -0.000024840 -0.000370905 9 1 0.000446682 0.000127882 0.000483960 10 6 -0.000219503 -0.000137547 0.000069744 11 1 -0.000070870 -0.000344704 0.000464215 12 1 -0.000662364 0.000333529 -0.000391306 13 1 0.000628265 -0.000185955 0.000571680 14 1 -0.000348075 0.000099028 0.000026998 15 6 0.001545694 0.000447322 -0.000027564 16 1 -0.001075720 0.000265537 -0.000657352 17 6 0.000666723 0.001671843 0.002095585 18 1 0.000338636 0.000465050 0.000122618 19 6 0.001618889 -0.003255511 -0.000130427 20 8 -0.002041796 0.001312964 -0.001183253 21 6 -0.000544958 0.000422246 -0.000810471 22 8 0.000258232 -0.000192667 -0.000074489 23 8 -0.000067671 -0.000988491 0.001216933 ------------------------------------------------------------------- Cartesian Forces: Max 0.003255511 RMS 0.000884941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003499969 RMS 0.000499448 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 6 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07568 -0.00079 0.00177 0.00773 0.01163 Eigenvalues --- 0.01243 0.01413 0.01553 0.01743 0.02016 Eigenvalues --- 0.02381 0.02693 0.02773 0.03149 0.03269 Eigenvalues --- 0.03332 0.03697 0.03838 0.03948 0.04040 Eigenvalues --- 0.04287 0.04494 0.04621 0.05211 0.06071 Eigenvalues --- 0.06851 0.07092 0.07163 0.08224 0.08244 Eigenvalues --- 0.09141 0.10001 0.10105 0.10613 0.11937 Eigenvalues --- 0.13002 0.13381 0.15029 0.16855 0.28425 Eigenvalues --- 0.29412 0.30520 0.31575 0.32162 0.32301 Eigenvalues --- 0.32631 0.32739 0.33363 0.34890 0.35909 Eigenvalues --- 0.36496 0.36528 0.36717 0.39296 0.41012 Eigenvalues --- 0.41477 0.45241 0.50533 0.56993 0.67691 Eigenvalues --- 0.90695 1.14494 1.16838 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D69 D67 1 0.57013 0.54452 -0.16403 0.14700 -0.13698 D30 D82 D35 D4 D29 1 -0.13247 -0.13155 0.12656 0.12620 -0.12225 RFO step: Lambda0=3.448815581D-06 Lambda=-3.05821927D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09549433 RMS(Int)= 0.00395198 Iteration 2 RMS(Cart)= 0.00493837 RMS(Int)= 0.00158763 Iteration 3 RMS(Cart)= 0.00001060 RMS(Int)= 0.00158761 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00158761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63280 0.00208 0.00000 0.00689 0.00606 2.63887 R2 2.64050 -0.00100 0.00000 -0.00092 -0.00154 2.63896 R3 2.07745 0.00006 0.00000 0.00076 0.00076 2.07821 R4 2.81680 -0.00037 0.00000 -0.00489 -0.00457 2.81223 R5 2.08298 0.00003 0.00000 0.00009 0.00009 2.08307 R6 4.09772 -0.00013 0.00000 0.04289 0.04212 4.13984 R7 2.63661 -0.00015 0.00000 -0.00545 -0.00519 2.63141 R8 2.81392 0.00007 0.00000 0.00328 0.00379 2.81771 R9 2.08237 0.00019 0.00000 0.00279 0.00279 2.08517 R10 4.09769 0.00033 0.00000 0.00810 0.00861 4.10631 R11 2.07791 -0.00009 0.00000 -0.00057 -0.00057 2.07734 R12 2.12385 0.00002 0.00000 -0.00016 -0.00016 2.12369 R13 2.12828 0.00005 0.00000 0.00097 0.00097 2.12926 R14 2.87485 0.00028 0.00000 0.00386 0.00488 2.87973 R15 2.12403 0.00019 0.00000 0.00035 0.00035 2.12438 R16 2.12754 0.00005 0.00000 0.00191 0.00191 2.12945 R17 2.06363 0.00060 0.00000 0.00591 0.00591 2.06953 R18 2.66633 -0.00064 0.00000 -0.00616 -0.00617 2.66015 R19 2.81608 -0.00027 0.00000 -0.01068 -0.01047 2.80561 R20 2.06426 0.00004 0.00000 0.00069 0.00069 2.06495 R21 2.81256 -0.00174 0.00000 -0.00672 -0.00672 2.80584 R22 2.30612 0.00012 0.00000 0.00119 0.00119 2.30731 R23 2.66593 0.00069 0.00000 -0.00659 -0.00695 2.65898 R24 2.30656 0.00024 0.00000 -0.00009 -0.00009 2.30647 R25 2.66111 -0.00002 0.00000 0.00855 0.00833 2.66944 A1 2.05759 -0.00021 0.00000 0.00729 0.00611 2.06370 A2 2.10953 0.00026 0.00000 -0.00329 -0.00278 2.10675 A3 2.10369 -0.00007 0.00000 -0.00750 -0.00722 2.09647 A4 2.08236 0.00000 0.00000 0.01744 0.01865 2.10101 A5 2.10889 0.00022 0.00000 0.00054 -0.00002 2.10888 A6 1.59008 0.00042 0.00000 0.05879 0.05857 1.64865 A7 2.02263 -0.00024 0.00000 -0.00901 -0.00965 2.01298 A8 1.77626 -0.00040 0.00000 -0.07385 -0.07729 1.69897 A9 1.69797 0.00005 0.00000 -0.00904 -0.00716 1.69080 A10 2.09494 0.00010 0.00000 -0.01625 -0.01631 2.07863 A11 2.09174 -0.00003 0.00000 0.02587 0.02491 2.11664 A12 1.63117 0.00057 0.00000 -0.00313 -0.00297 1.62820 A13 2.02827 -0.00015 0.00000 -0.01959 -0.01866 2.00961 A14 1.71684 -0.00038 0.00000 0.05176 0.04918 1.76602 A15 1.71171 0.00000 0.00000 -0.02217 -0.01957 1.69214 A16 2.06623 0.00014 0.00000 -0.01215 -0.01279 2.05344 A17 2.09977 -0.00001 0.00000 0.00246 0.00173 2.10150 A18 2.10656 -0.00017 0.00000 0.00117 0.00063 2.10719 A19 1.92267 0.00002 0.00000 0.00443 0.00546 1.92813 A20 1.86413 0.00021 0.00000 0.01953 0.02021 1.88434 A21 1.98650 -0.00029 0.00000 -0.01093 -0.01367 1.97283 A22 1.86258 -0.00012 0.00000 -0.01832 -0.01876 1.84381 A23 1.91852 0.00024 0.00000 0.01217 0.01185 1.93037 A24 1.90456 -0.00006 0.00000 -0.00768 -0.00558 1.89898 A25 1.97703 0.00012 0.00000 0.00785 0.00472 1.98175 A26 1.92460 -0.00008 0.00000 0.00095 0.00184 1.92643 A27 1.88188 -0.00010 0.00000 -0.02134 -0.02047 1.86140 A28 1.91901 0.00000 0.00000 0.00728 0.00722 1.92623 A29 1.90939 -0.00005 0.00000 -0.01382 -0.01204 1.89735 A30 1.84698 0.00010 0.00000 0.01911 0.01871 1.86569 A31 1.55482 0.00006 0.00000 0.00857 0.01172 1.56654 A32 1.87179 -0.00014 0.00000 0.01052 0.00424 1.87603 A33 1.78378 -0.00009 0.00000 -0.08749 -0.08379 1.69999 A34 2.20395 -0.00025 0.00000 -0.01746 -0.01720 2.18676 A35 2.08580 0.00021 0.00000 0.04162 0.04042 2.12623 A36 1.86249 0.00013 0.00000 0.00969 0.00885 1.87134 A37 1.87582 0.00023 0.00000 -0.00319 -0.00940 1.86643 A38 1.58783 -0.00021 0.00000 -0.03835 -0.03517 1.55265 A39 1.69376 0.00013 0.00000 0.07913 0.08153 1.77529 A40 2.19341 -0.00003 0.00000 0.00882 0.00908 2.20250 A41 1.87336 -0.00013 0.00000 -0.01386 -0.01375 1.85961 A42 2.10828 0.00010 0.00000 -0.00888 -0.00932 2.09896 A43 2.37409 -0.00350 0.00000 -0.07519 -0.07489 2.29920 A44 1.89729 0.00086 0.00000 0.01818 0.01749 1.91477 A45 2.01177 0.00264 0.00000 0.05714 0.05740 2.06918 A46 2.35203 -0.00008 0.00000 0.00330 0.00346 2.35549 A47 1.90376 0.00025 0.00000 0.00132 0.00098 1.90474 A48 2.02738 -0.00017 0.00000 -0.00458 -0.00443 2.02295 A49 1.88788 -0.00112 0.00000 -0.01535 -0.01621 1.87167 D1 -0.60615 -0.00012 0.00000 0.02161 0.02179 -0.58436 D2 2.94272 0.00000 0.00000 -0.00158 -0.00239 2.94033 D3 1.21201 -0.00034 0.00000 -0.02678 -0.02997 1.18203 D4 2.70293 0.00007 0.00000 0.04577 0.04690 2.74982 D5 -0.03139 0.00019 0.00000 0.02258 0.02271 -0.00868 D6 -1.76210 -0.00015 0.00000 -0.00262 -0.00487 -1.76697 D7 -0.00225 -0.00003 0.00000 -0.00884 -0.00892 -0.01118 D8 -2.98885 0.00027 0.00000 0.05277 0.05352 -2.93534 D9 2.97244 -0.00018 0.00000 -0.03249 -0.03344 2.93900 D10 -0.01416 0.00012 0.00000 0.02911 0.02900 0.01485 D11 2.77182 -0.00004 0.00000 -0.07318 -0.07428 2.69753 D12 -1.49497 -0.00006 0.00000 -0.08179 -0.08244 -1.57741 D13 0.60801 -0.00016 0.00000 -0.08460 -0.08400 0.52401 D14 -0.75749 -0.00006 0.00000 -0.04931 -0.04962 -0.80711 D15 1.25891 -0.00007 0.00000 -0.05792 -0.05778 1.20113 D16 -2.92130 -0.00018 0.00000 -0.06073 -0.05934 -2.98064 D17 1.06097 -0.00030 0.00000 -0.10372 -0.10147 0.95951 D18 3.07737 -0.00031 0.00000 -0.11233 -0.10962 2.96775 D19 -1.10283 -0.00042 0.00000 -0.11514 -0.11118 -1.21402 D20 -1.12626 0.00055 0.00000 0.16408 0.16404 -0.96223 D21 1.10925 0.00050 0.00000 0.15693 0.15774 1.26699 D22 -3.05856 0.00058 0.00000 0.14950 0.14951 -2.90906 D23 0.97296 0.00060 0.00000 0.18629 0.18423 1.15719 D24 -3.07471 0.00054 0.00000 0.17913 0.17794 -2.89678 D25 -0.95934 0.00063 0.00000 0.17170 0.16970 -0.78964 D26 3.04017 0.00026 0.00000 0.15496 0.15472 -3.08830 D27 -1.00750 0.00020 0.00000 0.14780 0.14843 -0.85908 D28 1.10787 0.00029 0.00000 0.14037 0.14019 1.24806 D29 0.58910 0.00021 0.00000 0.04530 0.04507 0.63417 D30 -2.70811 -0.00007 0.00000 -0.01644 -0.01749 -2.72560 D31 -2.95546 -0.00004 0.00000 0.01277 0.01317 -2.94230 D32 0.03051 -0.00032 0.00000 -0.04897 -0.04939 -0.01888 D33 -1.18647 0.00029 0.00000 -0.01038 -0.00734 -1.19381 D34 1.79950 0.00001 0.00000 -0.07212 -0.06990 1.72961 D35 -0.53625 -0.00044 0.00000 -0.10561 -0.10630 -0.64255 D36 -2.69523 -0.00047 0.00000 -0.12161 -0.12074 -2.81597 D37 1.57920 -0.00050 0.00000 -0.13294 -0.13248 1.44672 D38 2.99418 -0.00022 0.00000 -0.08437 -0.08607 2.90812 D39 0.83521 -0.00025 0.00000 -0.10038 -0.10050 0.73470 D40 -1.17355 -0.00028 0.00000 -0.11170 -0.11224 -1.28579 D41 1.19065 0.00003 0.00000 -0.08171 -0.08449 1.10616 D42 -0.96832 -0.00001 0.00000 -0.09772 -0.09893 -1.06725 D43 -2.97708 -0.00003 0.00000 -0.10904 -0.11067 -3.08775 D44 -1.28213 0.00053 0.00000 0.16342 0.16430 -1.11783 D45 0.95063 0.00025 0.00000 0.15033 0.15136 1.10198 D46 2.90604 0.00031 0.00000 0.12787 0.12851 3.03455 D47 2.88846 0.00037 0.00000 0.17246 0.17337 3.06183 D48 -1.16196 0.00009 0.00000 0.15937 0.16043 -1.00154 D49 0.79345 0.00015 0.00000 0.13691 0.13758 0.93103 D50 0.82637 0.00061 0.00000 0.18579 0.18620 1.01257 D51 3.05913 0.00034 0.00000 0.17270 0.17326 -3.05079 D52 -1.26864 0.00039 0.00000 0.15024 0.15041 -1.11823 D53 -0.04522 0.00021 0.00000 0.11560 0.11566 0.07044 D54 2.11681 0.00020 0.00000 0.12809 0.12715 2.24396 D55 -2.14510 0.00029 0.00000 0.14732 0.14684 -1.99826 D56 -2.21127 0.00021 0.00000 0.10834 0.10940 -2.10187 D57 -0.04923 0.00020 0.00000 0.12083 0.12089 0.07166 D58 1.97204 0.00029 0.00000 0.14007 0.14058 2.11262 D59 2.03490 0.00025 0.00000 0.12797 0.12858 2.16348 D60 -2.08625 0.00024 0.00000 0.14046 0.14007 -1.94618 D61 -0.06498 0.00033 0.00000 0.15970 0.15976 0.09478 D62 0.09624 -0.00016 0.00000 -0.17204 -0.17119 -0.07495 D63 -1.72517 -0.00005 0.00000 -0.12283 -0.12127 -1.84644 D64 1.90219 0.00003 0.00000 -0.09013 -0.08910 1.81309 D65 1.87563 -0.00032 0.00000 -0.16033 -0.16048 1.71516 D66 0.05422 -0.00021 0.00000 -0.11112 -0.11055 -0.05633 D67 -2.60160 -0.00013 0.00000 -0.07842 -0.07839 -2.67999 D68 -1.80483 -0.00006 0.00000 -0.08185 -0.08233 -1.88716 D69 2.65695 0.00005 0.00000 -0.03264 -0.03241 2.62454 D70 0.00112 0.00013 0.00000 0.00006 -0.00024 0.00088 D71 1.18497 0.00014 0.00000 0.05585 0.05884 1.24381 D72 -1.96307 0.00024 0.00000 0.06326 0.06741 -1.89566 D73 -0.48963 0.00007 0.00000 0.08597 0.08700 -0.40264 D74 2.64552 0.00016 0.00000 0.09337 0.09556 2.74108 D75 -3.13586 0.00000 0.00000 0.03470 0.03290 -3.10296 D76 -0.00071 0.00009 0.00000 0.04210 0.04147 0.04076 D77 -1.21839 0.00038 0.00000 -0.00063 -0.00495 -1.22334 D78 1.93315 -0.00004 0.00000 -0.01881 -0.02373 1.90942 D79 3.13046 0.00012 0.00000 -0.02386 -0.02260 3.10786 D80 -0.00118 -0.00031 0.00000 -0.04204 -0.04138 -0.04256 D81 0.44618 0.00023 0.00000 0.00089 0.00100 0.44718 D82 -2.68546 -0.00020 0.00000 -0.01729 -0.01779 -2.70325 D83 0.00073 0.00037 0.00000 0.06848 0.06698 0.06771 D84 -3.13322 0.00008 0.00000 0.05532 0.05184 -3.08138 D85 -0.00003 -0.00029 0.00000 -0.06869 -0.06675 -0.06678 D86 3.13646 -0.00021 0.00000 -0.06281 -0.05998 3.07649 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.000499 0.000300 NO Maximum Displacement 0.353922 0.001800 NO RMS Displacement 0.095458 0.001200 NO Predicted change in Energy=-3.093210D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.281495 0.661447 -0.721757 2 6 0 -1.362625 1.349315 0.073559 3 6 0 -1.337663 -1.353297 0.140903 4 6 0 -2.274532 -0.734466 -0.682709 5 1 0 -2.864514 1.189099 -1.490590 6 1 0 -2.838867 -1.314702 -1.426533 7 6 0 -0.951647 0.800859 1.394518 8 1 0 0.067435 1.180470 1.677914 9 1 0 -1.655414 1.208600 2.174284 10 6 0 -0.990170 -0.721667 1.446114 11 1 0 -0.012911 -1.125001 1.828280 12 1 0 -1.784599 -1.038504 2.179806 13 1 0 -1.150938 -2.439160 0.081112 14 1 0 -1.198699 2.431199 -0.059654 15 6 0 0.341280 -0.729562 -1.089493 16 1 0 -0.044768 -1.336154 -1.915549 17 6 0 0.384467 0.677246 -1.064510 18 1 0 0.088391 1.346425 -1.876042 19 6 0 1.497928 1.050084 -0.155784 20 8 0 1.953149 2.135429 0.169149 21 6 0 1.423494 -1.218405 -0.198380 22 8 0 1.850614 -2.317435 0.116895 23 8 0 2.070594 -0.111463 0.394406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396429 0.000000 3 C 2.386251 2.703567 0.000000 4 C 1.396476 2.397011 1.392484 0.000000 5 H 1.099742 2.174374 3.384794 2.168146 0.000000 6 H 2.170837 3.395077 2.170705 1.099282 2.504752 7 C 2.503308 1.488167 2.522092 2.902089 3.483337 8 H 3.397834 2.155814 3.279737 3.837229 4.316922 9 H 3.013040 2.125693 3.286171 3.510160 3.859224 10 C 2.877532 2.512290 1.491067 2.486290 3.973466 11 H 3.852344 3.320093 2.157389 3.401839 4.949909 12 H 3.399383 3.211856 2.110917 2.920011 4.427216 13 H 3.396546 3.794393 1.103422 2.179878 4.309392 14 H 2.177809 1.102312 3.792354 3.401037 2.522961 15 C 2.991502 2.928773 2.172963 2.647256 3.757560 16 H 3.227769 3.592359 2.429170 2.617971 3.808998 17 C 2.687952 2.190710 2.922646 3.034630 3.316537 18 H 2.723588 2.430309 3.659262 3.367129 2.982109 19 C 3.841276 2.885290 3.728919 4.206390 4.564201 20 O 4.571493 3.409028 4.795983 5.180275 5.182679 21 C 4.187446 3.798630 2.785192 3.760873 5.084574 22 O 5.162499 4.875637 3.330953 4.490210 6.091981 23 O 4.558935 3.744837 3.636294 4.519782 5.440585 6 7 8 9 10 6 H 0.000000 7 C 3.999440 0.000000 8 H 4.930523 1.123809 0.000000 9 H 4.553404 1.126754 1.793149 0.000000 10 C 3.467199 1.523888 2.188695 2.167651 0.000000 11 H 4.314605 2.185935 2.311766 2.874583 1.124172 12 H 3.767419 2.166505 2.933559 2.250821 1.126857 13 H 2.527154 3.501782 4.139557 4.235802 2.199741 14 H 4.311645 2.198558 2.487280 2.587241 3.500199 15 C 3.251049 3.191263 3.373686 4.288997 2.863935 16 H 2.836651 4.042994 4.388503 5.079044 3.545724 17 C 3.806416 2.801304 2.806178 3.864355 3.185878 18 H 3.981519 3.475038 3.557890 4.411915 4.059190 19 C 5.100471 2.909633 2.329325 3.924016 3.449030 20 O 6.116619 3.423514 2.596967 4.230993 4.296134 21 C 4.436818 3.500863 3.333762 4.582527 2.962580 22 O 5.037745 4.382779 4.225145 5.381264 3.518998 23 O 5.372747 3.311570 2.707236 4.335166 3.293435 11 12 13 14 15 11 H 0.000000 12 H 1.808295 0.000000 13 H 2.464694 2.601515 0.000000 14 H 4.197255 4.171007 4.872628 0.000000 15 C 2.965674 3.911920 2.553381 3.663675 0.000000 16 H 3.749914 4.459545 2.535132 4.355325 1.095151 17 C 3.431361 4.263125 3.658129 2.567587 1.407693 18 H 4.454235 5.064176 4.438136 2.476409 2.234354 19 C 3.309099 4.537858 4.387190 3.031256 2.318790 20 O 4.153133 5.299750 5.529012 3.173953 3.520011 21 C 2.485826 3.997498 2.862876 4.496081 1.484667 22 O 2.797045 4.371045 3.004232 5.646150 2.500960 23 O 2.724747 4.348513 3.986803 4.166482 2.361045 16 17 18 19 20 16 H 0.000000 17 C 2.227620 0.000000 18 H 2.686172 1.092724 0.000000 19 C 3.342277 1.484785 2.243635 0.000000 20 O 4.515477 2.471634 2.877961 1.220976 0.000000 21 C 2.262372 2.328787 3.342963 2.270109 3.415233 22 O 2.947239 3.537432 4.527814 3.396900 4.454351 23 O 3.363111 2.365063 3.348059 1.407070 2.261207 21 22 23 21 C 0.000000 22 O 1.220532 0.000000 23 O 1.412606 2.234215 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 2.348162 -0.608922 -0.682123 2 6 0 1.430506 -1.341493 0.073694 3 6 0 1.313096 1.357090 0.188295 4 6 0 2.293321 0.785025 -0.618496 5 1 0 2.970262 -1.102569 -1.442872 6 1 0 2.858922 1.397385 -1.335108 7 6 0 0.963810 -0.831726 1.391637 8 1 0 -0.049662 -1.249978 1.638386 9 1 0 1.658276 -1.230570 2.184237 10 6 0 0.949810 0.690009 1.471381 11 1 0 -0.050933 1.053668 1.831976 12 1 0 1.711891 1.019073 2.233455 13 1 0 1.091880 2.437134 0.142386 14 1 0 1.306793 -2.425510 -0.083448 15 6 0 -0.308166 0.701483 -1.101455 16 1 0 0.080785 1.335840 -1.904986 17 6 0 -0.304892 -0.706206 -1.102745 18 1 0 0.036504 -1.349940 -1.917056 19 6 0 -1.430744 -1.132514 -0.233664 20 8 0 -1.858445 -2.238176 0.058511 21 6 0 -1.431169 1.137595 -0.233753 22 8 0 -1.903705 2.215845 0.088404 23 8 0 -2.057492 -0.000992 0.320136 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2195630 0.8816396 0.6748261 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6021307609 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999366 -0.032508 0.001106 -0.014482 Ang= -4.08 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) = -0.490542496980E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005095710 0.006238803 0.001882481 2 6 -0.002861296 -0.000264755 -0.001299407 3 6 -0.002671728 -0.003157087 0.004658710 4 6 0.004673652 -0.002030842 -0.002863594 5 1 -0.000534977 0.000383774 0.000870253 6 1 -0.001312734 -0.000077316 0.000642583 7 6 -0.002074191 -0.002263613 0.001222466 8 1 -0.000300069 -0.000507599 0.000498380 9 1 -0.000429787 0.000173269 -0.000777529 10 6 0.000658858 0.000954247 -0.000301903 11 1 -0.000364421 0.000796517 -0.000562795 12 1 0.000998560 -0.000462451 0.000533547 13 1 -0.000651104 0.000619426 -0.001208748 14 1 -0.000804255 -0.000145539 -0.000830385 15 6 -0.002825765 0.000979987 -0.003929377 16 1 0.001810429 -0.000401733 0.001978825 17 6 -0.001178607 -0.006313105 -0.005537508 18 1 -0.001220767 -0.000012594 0.000744478 19 6 -0.003033075 0.007753270 0.000548625 20 8 0.005426045 -0.003097182 0.003917939 21 6 0.000537421 -0.002911292 0.002532744 22 8 -0.000289548 0.000493715 0.000056304 23 8 0.001351649 0.003252100 -0.002776093 ------------------------------------------------------------------- Cartesian Forces: Max 0.007753270 RMS 0.002525168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009528416 RMS 0.001391340 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 7 8 10 13 14 15 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07257 -0.00004 0.00409 0.00580 0.01151 Eigenvalues --- 0.01270 0.01418 0.01493 0.01807 0.02048 Eigenvalues --- 0.02535 0.02693 0.02771 0.03097 0.03287 Eigenvalues --- 0.03309 0.03667 0.03770 0.03962 0.04035 Eigenvalues --- 0.04304 0.04500 0.04662 0.05211 0.06330 Eigenvalues --- 0.06855 0.07097 0.07199 0.08156 0.08240 Eigenvalues --- 0.09066 0.09768 0.10050 0.10491 0.11764 Eigenvalues --- 0.12929 0.13319 0.15357 0.16795 0.28203 Eigenvalues --- 0.29393 0.30587 0.31638 0.32162 0.32300 Eigenvalues --- 0.32614 0.32737 0.33372 0.34913 0.35897 Eigenvalues --- 0.36462 0.36559 0.36647 0.39255 0.41038 Eigenvalues --- 0.41471 0.45471 0.50540 0.56836 0.67688 Eigenvalues --- 0.90632 1.14476 1.16839 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D4 1 -0.56648 -0.55039 0.16559 0.13892 -0.13744 D69 D30 D1 D35 D29 1 -0.13493 0.12953 -0.12626 -0.12275 0.11823 RFO step: Lambda0=1.490459382D-04 Lambda=-2.44012279D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03018433 RMS(Int)= 0.00052899 Iteration 2 RMS(Cart)= 0.00063393 RMS(Int)= 0.00022808 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00022808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63887 -0.00609 0.00000 -0.00337 -0.00357 2.63530 R2 2.63896 0.00325 0.00000 0.00073 0.00073 2.63969 R3 2.07821 -0.00014 0.00000 -0.00037 -0.00037 2.07785 R4 2.81223 0.00117 0.00000 0.00235 0.00240 2.81462 R5 2.08307 -0.00016 0.00000 -0.00028 -0.00028 2.08279 R6 4.13984 0.00126 0.00000 -0.03171 -0.03191 4.10793 R7 2.63141 -0.00057 0.00000 0.00427 0.00447 2.63589 R8 2.81771 -0.00001 0.00000 -0.00146 -0.00144 2.81627 R9 2.08517 -0.00065 0.00000 -0.00254 -0.00254 2.08263 R10 4.10631 0.00102 0.00000 -0.01632 -0.01617 4.09014 R11 2.07734 0.00028 0.00000 0.00035 0.00035 2.07769 R12 2.12369 -0.00032 0.00000 0.00008 0.00008 2.12377 R13 2.12926 -0.00021 0.00000 -0.00111 -0.00111 2.12815 R14 2.87973 -0.00062 0.00000 -0.00293 -0.00285 2.87688 R15 2.12438 -0.00079 0.00000 -0.00136 -0.00136 2.12302 R16 2.12945 -0.00023 0.00000 -0.00094 -0.00094 2.12851 R17 2.06953 -0.00191 0.00000 -0.00529 -0.00529 2.06425 R18 2.66015 0.00121 0.00000 0.00445 0.00441 2.66456 R19 2.80561 0.00153 0.00000 0.00660 0.00665 2.81226 R20 2.06495 -0.00023 0.00000 -0.00069 -0.00069 2.06426 R21 2.80584 0.00608 0.00000 0.00746 0.00743 2.81327 R22 2.30731 0.00031 0.00000 -0.00069 -0.00069 2.30662 R23 2.65898 -0.00173 0.00000 0.00491 0.00485 2.66383 R24 2.30647 -0.00053 0.00000 -0.00005 -0.00005 2.30642 R25 2.66944 0.00061 0.00000 -0.00614 -0.00616 2.66328 A1 2.06370 0.00067 0.00000 -0.00014 -0.00039 2.06331 A2 2.10675 -0.00068 0.00000 0.00045 0.00047 2.10722 A3 2.09647 0.00013 0.00000 0.00342 0.00343 2.09989 A4 2.10101 -0.00029 0.00000 -0.01113 -0.01093 2.09009 A5 2.10888 -0.00074 0.00000 -0.00772 -0.00765 2.10122 A6 1.64865 -0.00123 0.00000 -0.02411 -0.02410 1.62455 A7 2.01298 0.00097 0.00000 0.01076 0.01024 2.02322 A8 1.69897 0.00135 0.00000 0.03475 0.03428 1.73325 A9 1.69080 0.00011 0.00000 0.01271 0.01266 1.70347 A10 2.07863 -0.00044 0.00000 0.00341 0.00333 2.08197 A11 2.11664 0.00014 0.00000 -0.00960 -0.00976 2.10688 A12 1.62820 -0.00212 0.00000 -0.01373 -0.01366 1.61454 A13 2.00961 0.00057 0.00000 0.01240 0.01251 2.02211 A14 1.76602 0.00161 0.00000 -0.00557 -0.00582 1.76020 A15 1.69214 -0.00007 0.00000 0.00395 0.00408 1.69621 A16 2.05344 -0.00015 0.00000 0.00563 0.00556 2.05900 A17 2.10150 -0.00009 0.00000 0.00030 -0.00012 2.10138 A18 2.10719 0.00045 0.00000 0.00253 0.00215 2.10933 A19 1.92813 0.00010 0.00000 -0.00308 -0.00297 1.92516 A20 1.88434 -0.00061 0.00000 -0.00881 -0.00877 1.87558 A21 1.97283 0.00080 0.00000 0.00745 0.00718 1.98001 A22 1.84381 0.00022 0.00000 0.00825 0.00821 1.85202 A23 1.93037 -0.00083 0.00000 -0.00871 -0.00876 1.92161 A24 1.89898 0.00030 0.00000 0.00513 0.00538 1.90437 A25 1.98175 -0.00023 0.00000 0.00017 -0.00018 1.98158 A26 1.92643 0.00039 0.00000 -0.00051 -0.00041 1.92602 A27 1.86140 0.00006 0.00000 0.00663 0.00672 1.86813 A28 1.92623 -0.00014 0.00000 -0.00403 -0.00402 1.92221 A29 1.89735 0.00013 0.00000 0.00453 0.00470 1.90205 A30 1.86569 -0.00021 0.00000 -0.00677 -0.00681 1.85888 A31 1.56654 -0.00029 0.00000 0.00012 0.00035 1.56689 A32 1.87603 0.00008 0.00000 0.00380 0.00321 1.87924 A33 1.69999 0.00012 0.00000 0.02355 0.02412 1.72411 A34 2.18676 0.00088 0.00000 0.01046 0.01043 2.19718 A35 2.12623 -0.00075 0.00000 -0.02132 -0.02143 2.10479 A36 1.87134 -0.00011 0.00000 -0.00232 -0.00260 1.86874 A37 1.86643 -0.00025 0.00000 0.00513 0.00462 1.87104 A38 1.55265 -0.00052 0.00000 0.00344 0.00383 1.55649 A39 1.77529 0.00033 0.00000 -0.02484 -0.02467 1.75062 A40 2.20250 0.00047 0.00000 -0.00087 -0.00097 2.20152 A41 1.85961 0.00012 0.00000 0.00619 0.00629 1.86590 A42 2.09896 -0.00035 0.00000 0.00185 0.00173 2.10069 A43 2.29920 0.00953 0.00000 0.05484 0.05487 2.35407 A44 1.91477 -0.00210 0.00000 -0.01119 -0.01144 1.90334 A45 2.06918 -0.00742 0.00000 -0.04350 -0.04346 2.02572 A46 2.35549 0.00034 0.00000 -0.00123 -0.00119 2.35430 A47 1.90474 -0.00056 0.00000 -0.00245 -0.00255 1.90219 A48 2.02295 0.00022 0.00000 0.00369 0.00373 2.02668 A49 1.87167 0.00274 0.00000 0.01263 0.01239 1.88406 D1 -0.58436 0.00007 0.00000 -0.01647 -0.01637 -0.60073 D2 2.94033 0.00006 0.00000 0.00593 0.00581 2.94614 D3 1.18203 0.00084 0.00000 0.00741 0.00711 1.18914 D4 2.74982 -0.00062 0.00000 -0.03868 -0.03848 2.71134 D5 -0.00868 -0.00063 0.00000 -0.01628 -0.01629 -0.02497 D6 -1.76697 0.00016 0.00000 -0.01479 -0.01500 -1.78197 D7 -0.01118 0.00037 0.00000 0.01497 0.01500 0.00382 D8 -2.93534 -0.00078 0.00000 -0.02842 -0.02834 -2.96368 D9 2.93900 0.00096 0.00000 0.03671 0.03667 2.97567 D10 0.01485 -0.00019 0.00000 -0.00668 -0.00666 0.00818 D11 2.69753 -0.00011 0.00000 0.02158 0.02141 2.71894 D12 -1.57741 -0.00014 0.00000 0.02481 0.02470 -1.55271 D13 0.52401 0.00032 0.00000 0.02988 0.02991 0.55392 D14 -0.80711 -0.00044 0.00000 -0.00322 -0.00333 -0.81044 D15 1.20113 -0.00047 0.00000 0.00001 -0.00004 1.20109 D16 -2.98064 -0.00001 0.00000 0.00508 0.00517 -2.97546 D17 0.95951 0.00059 0.00000 0.03122 0.03160 0.99110 D18 2.96775 0.00055 0.00000 0.03445 0.03489 3.00264 D19 -1.21402 0.00101 0.00000 0.03952 0.04010 -1.17392 D20 -0.96223 -0.00088 0.00000 -0.05132 -0.05119 -1.01342 D21 1.26699 -0.00062 0.00000 -0.04988 -0.04979 1.21721 D22 -2.90906 -0.00106 0.00000 -0.04973 -0.04958 -2.95863 D23 1.15719 -0.00119 0.00000 -0.06158 -0.06180 1.09539 D24 -2.89678 -0.00093 0.00000 -0.06014 -0.06039 -2.95717 D25 -0.78964 -0.00137 0.00000 -0.05999 -0.06018 -0.84982 D26 -3.08830 0.00010 0.00000 -0.04097 -0.04079 -3.12908 D27 -0.85908 0.00036 0.00000 -0.03953 -0.03938 -0.89846 D28 1.24806 -0.00009 0.00000 -0.03937 -0.03917 1.20889 D29 0.63417 -0.00069 0.00000 -0.02263 -0.02265 0.61152 D30 -2.72560 0.00040 0.00000 0.02062 0.02060 -2.70500 D31 -2.94230 0.00018 0.00000 -0.00319 -0.00328 -2.94558 D32 -0.01888 0.00127 0.00000 0.04006 0.03997 0.02108 D33 -1.19381 -0.00121 0.00000 -0.00875 -0.00848 -1.20229 D34 1.72961 -0.00012 0.00000 0.03450 0.03477 1.76438 D35 -0.64255 0.00110 0.00000 0.03656 0.03645 -0.60610 D36 -2.81597 0.00116 0.00000 0.04217 0.04223 -2.77374 D37 1.44672 0.00117 0.00000 0.04675 0.04676 1.49348 D38 2.90812 0.00037 0.00000 0.02347 0.02328 2.93140 D39 0.73470 0.00043 0.00000 0.02908 0.02905 0.76376 D40 -1.28579 0.00045 0.00000 0.03366 0.03359 -1.25221 D41 1.10616 -0.00057 0.00000 0.01800 0.01778 1.12394 D42 -1.06725 -0.00051 0.00000 0.02361 0.02356 -1.04370 D43 -3.08775 -0.00050 0.00000 0.02818 0.02809 -3.05966 D44 -1.11783 -0.00088 0.00000 -0.05544 -0.05524 -1.17307 D45 1.10198 -0.00003 0.00000 -0.04327 -0.04312 1.05887 D46 3.03455 -0.00008 0.00000 -0.03570 -0.03556 2.99899 D47 3.06183 -0.00016 0.00000 -0.05434 -0.05418 3.00765 D48 -1.00154 0.00069 0.00000 -0.04217 -0.04206 -1.04360 D49 0.93103 0.00063 0.00000 -0.03460 -0.03451 0.89652 D50 1.01257 -0.00113 0.00000 -0.06712 -0.06703 0.94555 D51 -3.05079 -0.00027 0.00000 -0.05494 -0.05491 -3.10570 D52 -1.11823 -0.00033 0.00000 -0.04738 -0.04735 -1.16558 D53 0.07044 -0.00037 0.00000 -0.03665 -0.03665 0.03379 D54 2.24396 -0.00014 0.00000 -0.04036 -0.04047 2.20349 D55 -1.99826 -0.00040 0.00000 -0.04817 -0.04823 -2.04649 D56 -2.10187 -0.00045 0.00000 -0.03142 -0.03130 -2.13317 D57 0.07166 -0.00022 0.00000 -0.03513 -0.03512 0.03654 D58 2.11262 -0.00048 0.00000 -0.04294 -0.04288 2.06974 D59 2.16348 -0.00042 0.00000 -0.03948 -0.03939 2.12409 D60 -1.94618 -0.00019 0.00000 -0.04319 -0.04321 -1.98939 D61 0.09478 -0.00045 0.00000 -0.05100 -0.05097 0.04381 D62 -0.07495 -0.00025 0.00000 0.05047 0.05073 -0.02422 D63 -1.84644 0.00042 0.00000 0.04218 0.04237 -1.80407 D64 1.81309 0.00007 0.00000 0.02726 0.02752 1.84060 D65 1.71516 -0.00014 0.00000 0.05868 0.05887 1.77403 D66 -0.05633 0.00054 0.00000 0.05039 0.05050 -0.00583 D67 -2.67999 0.00018 0.00000 0.03547 0.03565 -2.64434 D68 -1.88716 -0.00037 0.00000 0.02350 0.02342 -1.86374 D69 2.62454 0.00030 0.00000 0.01520 0.01505 2.63959 D70 0.00088 -0.00005 0.00000 0.00028 0.00020 0.00108 D71 1.24381 -0.00016 0.00000 -0.02565 -0.02542 1.21839 D72 -1.89566 -0.00077 0.00000 -0.03528 -0.03480 -1.93046 D73 -0.40264 0.00024 0.00000 -0.03690 -0.03667 -0.43930 D74 2.74108 -0.00037 0.00000 -0.04653 -0.04604 2.69504 D75 -3.10296 -0.00006 0.00000 -0.01317 -0.01334 -3.11630 D76 0.04076 -0.00067 0.00000 -0.02279 -0.02272 0.01804 D77 -1.22334 -0.00027 0.00000 -0.00048 -0.00117 -1.22451 D78 1.90942 0.00064 0.00000 0.02053 0.01992 1.92934 D79 3.10786 -0.00017 0.00000 0.00178 0.00161 3.10947 D80 -0.04256 0.00074 0.00000 0.02279 0.02270 -0.01987 D81 0.44718 -0.00078 0.00000 -0.01098 -0.01114 0.43604 D82 -2.70325 0.00013 0.00000 0.01003 0.00995 -2.69330 D83 0.06771 -0.00107 0.00000 -0.03646 -0.03654 0.03118 D84 -3.08138 -0.00020 0.00000 -0.01807 -0.01936 -3.10075 D85 -0.06678 0.00095 0.00000 0.03610 0.03630 -0.03048 D86 3.07649 0.00047 0.00000 0.02853 0.02890 3.10539 Item Value Threshold Converged? Maximum Force 0.009528 0.000450 NO RMS Force 0.001391 0.000300 NO Maximum Displacement 0.103771 0.001800 NO RMS Displacement 0.030175 0.001200 NO Predicted change in Energy=-1.289271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254836 0.682922 -0.723349 2 6 0 -1.334509 1.351564 0.083287 3 6 0 -1.351105 -1.358356 0.137513 4 6 0 -2.262962 -0.713694 -0.698272 5 1 0 -2.842585 1.227930 -1.476028 6 1 0 -2.850529 -1.279974 -1.435103 7 6 0 -0.962843 0.782679 1.408674 8 1 0 0.050564 1.153923 1.722081 9 1 0 -1.691701 1.186610 2.166208 10 6 0 -0.997179 -0.738858 1.445934 11 1 0 -0.014218 -1.138947 1.814528 12 1 0 -1.776247 -1.069608 2.189132 13 1 0 -1.188448 -2.445664 0.060831 14 1 0 -1.167664 2.433988 -0.040346 15 6 0 0.335693 -0.746244 -1.072734 16 1 0 -0.019737 -1.385692 -1.883910 17 6 0 0.365397 0.663426 -1.083883 18 1 0 0.042848 1.308091 -1.904623 19 6 0 1.484733 1.079955 -0.195135 20 8 0 1.971147 2.150183 0.133356 21 6 0 1.434383 -1.199284 -0.177006 22 8 0 1.869021 -2.285123 0.171808 23 8 0 2.089287 -0.069468 0.352974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394541 0.000000 3 C 2.392620 2.710513 0.000000 4 C 1.396865 2.395444 1.394850 0.000000 5 H 1.099549 2.172796 3.393656 2.170431 0.000000 6 H 2.171268 3.395411 2.174290 1.099467 2.508250 7 C 2.494938 1.489434 2.520045 2.892864 3.471769 8 H 3.393646 2.154793 3.284368 3.833862 4.313199 9 H 2.986697 2.119754 3.272379 3.484644 3.819964 10 C 2.882524 2.518027 1.490305 2.490072 3.976385 11 H 3.844528 3.308021 2.155873 3.398802 4.942623 12 H 3.432631 3.239103 2.115009 2.949689 4.455239 13 H 3.397083 3.800102 1.102078 2.174979 4.312006 14 H 2.171328 1.102164 3.800941 3.397123 2.514183 15 C 2.979165 2.920061 2.164409 2.625698 3.763171 16 H 3.259100 3.618157 2.420627 2.624762 3.868573 17 C 2.644992 2.173821 2.919895 2.992228 3.280791 18 H 2.658119 2.418841 3.636395 3.295400 2.918192 19 C 3.797501 2.845947 3.754729 4.185157 4.515336 20 O 4.554748 3.401127 4.831896 5.178907 5.158748 21 C 4.177502 3.773770 2.807698 3.765352 5.086382 22 O 5.159146 4.847260 3.351013 4.505520 6.103780 23 O 4.538277 3.716778 3.680210 4.523518 5.417734 6 7 8 9 10 6 H 0.000000 7 C 3.988103 0.000000 8 H 4.930314 1.123850 0.000000 9 H 4.516233 1.126167 1.798278 0.000000 10 C 3.468153 1.522380 2.180972 2.169927 0.000000 11 H 4.315628 2.181113 2.295647 2.888917 1.123453 12 H 3.785950 2.168343 2.915384 2.257919 1.126359 13 H 2.521738 3.505678 4.153544 4.228391 2.206418 14 H 4.309396 2.206452 2.495755 2.588329 3.507854 15 C 3.250875 3.190797 3.391595 4.282172 2.849612 16 H 2.868098 4.053689 4.411095 5.080911 3.530106 17 C 3.773902 2.826886 2.865858 3.881812 3.197341 18 H 3.910264 3.502201 3.629987 4.426634 4.061760 19 C 5.089330 2.941292 2.395417 3.959425 3.487273 20 O 6.121650 3.479195 2.684254 4.298537 4.345156 21 C 4.466519 3.491311 3.325517 4.577723 2.959463 22 O 5.085926 4.354388 4.187740 5.358106 3.497062 23 O 5.391133 3.340083 2.743634 4.377376 3.341993 11 12 13 14 15 11 H 0.000000 12 H 1.802742 0.000000 13 H 2.482293 2.601672 0.000000 14 H 4.187704 4.197158 4.880745 0.000000 15 C 2.934781 3.899310 2.548726 3.666031 0.000000 16 H 3.706664 4.446898 2.504285 4.393907 1.092352 17 C 3.434159 4.278162 3.659405 2.564008 1.410027 18 H 4.452341 5.071626 4.412458 2.491689 2.235641 19 C 3.348003 4.575952 4.431862 2.982042 2.329265 20 O 4.193614 5.351283 5.577644 3.156399 3.538171 21 C 2.463391 3.990434 2.913636 4.471017 1.488185 22 O 2.749335 4.339936 3.063692 5.615735 2.503623 23 O 2.775727 4.394782 4.058965 4.126709 2.359186 16 17 18 19 20 16 H 0.000000 17 C 2.233217 0.000000 18 H 2.694590 1.092357 0.000000 19 C 3.345864 1.488719 2.247983 0.000000 20 O 4.531600 2.504107 2.929302 1.220612 0.000000 21 C 2.250053 2.331276 3.347829 2.279867 3.406372 22 O 2.932978 3.539998 4.534056 3.406768 4.436648 23 O 3.344260 2.360824 3.343998 1.409639 2.233616 21 22 23 21 C 0.000000 22 O 1.220503 0.000000 23 O 1.409347 2.233934 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 2.312471 -0.681371 -0.674028 2 6 0 1.383023 -1.358943 0.114493 3 6 0 1.355214 1.351211 0.148709 4 6 0 2.297784 0.715339 -0.659274 5 1 0 2.927418 -1.222219 -1.407740 6 1 0 2.894501 1.285716 -1.385515 7 6 0 0.969383 -0.786666 1.425911 8 1 0 -0.045511 -1.171899 1.716816 9 1 0 1.685418 -1.173423 2.204348 10 6 0 0.978606 0.735453 1.452555 11 1 0 -0.019485 1.122316 1.793579 12 1 0 1.733517 1.083969 2.212378 13 1 0 1.177273 2.435191 0.059823 14 1 0 1.236532 -2.444763 -0.005096 15 6 0 -0.290897 0.703462 -1.098450 16 1 0 0.074480 1.342737 -1.905333 17 6 0 -0.297919 -0.706547 -1.099720 18 1 0 0.055226 -1.351784 -1.907312 19 6 0 -1.432344 -1.134657 -0.235959 20 8 0 -1.909750 -2.210192 0.088388 21 6 0 -1.418672 1.145168 -0.233747 22 8 0 -1.879078 2.226343 0.095970 23 8 0 -2.068579 0.008784 0.288282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198350 0.8795645 0.6748750 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.4715161081 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.009440 -0.001281 0.007345 Ang= 1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503163647499E-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 -0.000029764 -0.000015337 -0.000265586 2 6 0.000068341 -0.000210044 0.000006802 3 6 -0.000305659 0.000049427 0.000344309 4 6 0.000246130 0.000550592 -0.000408119 5 1 0.000027411 0.000049734 0.000018159 6 1 -0.000101984 -0.000027058 0.000154004 7 6 -0.000058731 -0.000177618 0.000241848 8 1 0.000082407 -0.000006832 0.000071144 9 1 -0.000168069 -0.000014478 -0.000122852 10 6 0.000017465 0.000089748 -0.000285275 11 1 0.000329754 0.000129877 -0.000385987 12 1 0.000311956 -0.000235532 0.000244764 13 1 -0.000292345 -0.000135759 -0.000040728 14 1 0.000084007 -0.000006118 0.000058513 15 6 -0.000168050 -0.000268148 0.000592669 16 1 0.000334028 -0.000212399 -0.000280665 17 6 -0.000122097 0.000251572 0.000496001 18 1 0.000071538 -0.000114998 -0.000214426 19 6 -0.000070797 0.000154050 -0.000533635 20 8 -0.000404604 -0.000151330 0.000205160 21 6 -0.000041097 0.000314660 -0.000006873 22 8 -0.000313103 0.000004523 0.000199088 23 8 0.000503264 -0.000018530 -0.000088316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592669 RMS 0.000236616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000398974 RMS 0.000133587 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 6 7 10 13 14 15 17 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 --- -0.07264 0.00153 0.00330 0.00802 0.01128 Eigenvalues --- 0.01251 0.01331 0.01463 0.01810 0.02042 Eigenvalues --- 0.02541 0.02702 0.02786 0.03107 0.03277 Eigenvalues --- 0.03307 0.03665 0.03759 0.03949 0.04030 Eigenvalues --- 0.04293 0.04511 0.04663 0.05241 0.06438 Eigenvalues --- 0.06858 0.07092 0.07195 0.08214 0.08265 Eigenvalues --- 0.09094 0.09962 0.10116 0.10512 0.11944 Eigenvalues --- 0.12969 0.13361 0.15420 0.16903 0.28364 Eigenvalues --- 0.29461 0.30701 0.31680 0.32162 0.32300 Eigenvalues --- 0.32627 0.32739 0.33421 0.34963 0.35941 Eigenvalues --- 0.36486 0.36585 0.36712 0.39305 0.41094 Eigenvalues --- 0.41565 0.45778 0.50633 0.56943 0.67699 Eigenvalues --- 0.90767 1.14489 1.16840 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D4 1 -0.56401 -0.55296 0.16255 0.14139 -0.13567 D69 D30 D1 D35 R7 1 -0.13550 0.12802 -0.12610 -0.12302 0.11838 RFO step: Lambda0=2.506793566D-07 Lambda=-2.47453157D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02496530 RMS(Int)= 0.00025694 Iteration 2 RMS(Cart)= 0.00033048 RMS(Int)= 0.00009423 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00009423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63530 0.00006 0.00000 -0.00032 -0.00033 2.63497 R2 2.63969 -0.00010 0.00000 0.00033 0.00027 2.63996 R3 2.07785 0.00000 0.00000 -0.00015 -0.00015 2.07769 R4 2.81462 0.00007 0.00000 0.00129 0.00136 2.81598 R5 2.08279 0.00000 0.00000 0.00055 0.00055 2.08334 R6 4.10793 -0.00026 0.00000 -0.00284 -0.00282 4.10511 R7 2.63589 0.00028 0.00000 -0.00003 -0.00007 2.63582 R8 2.81627 -0.00024 0.00000 -0.00124 -0.00125 2.81502 R9 2.08263 0.00009 0.00000 0.00062 0.00062 2.08324 R10 4.09014 -0.00017 0.00000 0.00938 0.00935 4.09949 R11 2.07769 -0.00003 0.00000 -0.00008 -0.00008 2.07761 R12 2.12377 0.00009 0.00000 0.00049 0.00049 2.12426 R13 2.12815 0.00002 0.00000 -0.00005 -0.00005 2.12810 R14 2.87688 -0.00020 0.00000 -0.00123 -0.00115 2.87574 R15 2.12302 0.00012 0.00000 0.00129 0.00129 2.12431 R16 2.12851 0.00001 0.00000 -0.00036 -0.00036 2.12815 R17 2.06425 0.00022 0.00000 0.00126 0.00126 2.06551 R18 2.66456 -0.00003 0.00000 -0.00062 -0.00063 2.66394 R19 2.81226 -0.00012 0.00000 0.00037 0.00038 2.81264 R20 2.06426 0.00007 0.00000 0.00078 0.00078 2.06504 R21 2.81327 -0.00040 0.00000 -0.00269 -0.00269 2.81058 R22 2.30662 -0.00024 0.00000 -0.00030 -0.00030 2.30632 R23 2.66383 0.00017 0.00000 0.00013 0.00012 2.66395 R24 2.30642 -0.00006 0.00000 0.00003 0.00003 2.30645 R25 2.66328 0.00015 0.00000 0.00053 0.00052 2.66380 A1 2.06331 -0.00007 0.00000 -0.00218 -0.00222 2.06109 A2 2.10722 -0.00002 0.00000 0.00032 0.00035 2.10757 A3 2.09989 0.00010 0.00000 0.00206 0.00207 2.10196 A4 2.09009 0.00014 0.00000 0.00056 0.00059 2.09067 A5 2.10122 -0.00008 0.00000 0.00221 0.00215 2.10337 A6 1.62455 0.00017 0.00000 -0.00963 -0.00964 1.61491 A7 2.02322 -0.00003 0.00000 -0.00173 -0.00169 2.02154 A8 1.73325 -0.00027 0.00000 0.00907 0.00890 1.74215 A9 1.70347 0.00001 0.00000 -0.00169 -0.00154 1.70193 A10 2.08197 0.00012 0.00000 0.00712 0.00714 2.08911 A11 2.10688 0.00000 0.00000 -0.00502 -0.00511 2.10177 A12 1.61454 0.00016 0.00000 0.00903 0.00906 1.62360 A13 2.02211 -0.00006 0.00000 -0.00019 -0.00011 2.02201 A14 1.76020 -0.00037 0.00000 -0.02212 -0.02230 1.73791 A15 1.69621 0.00007 0.00000 0.00771 0.00786 1.70407 A16 2.05900 -0.00004 0.00000 0.00255 0.00247 2.06148 A17 2.10138 0.00007 0.00000 0.00016 0.00018 2.10156 A18 2.10933 -0.00002 0.00000 -0.00172 -0.00170 2.10764 A19 1.92516 -0.00005 0.00000 -0.00168 -0.00164 1.92352 A20 1.87558 0.00005 0.00000 -0.00261 -0.00256 1.87301 A21 1.98001 -0.00006 0.00000 0.00169 0.00155 1.98155 A22 1.85202 0.00004 0.00000 0.00334 0.00332 1.85534 A23 1.92161 0.00004 0.00000 -0.00155 -0.00155 1.92006 A24 1.90437 -0.00001 0.00000 0.00097 0.00106 1.90542 A25 1.98158 0.00010 0.00000 -0.00035 -0.00058 1.98100 A26 1.92602 -0.00012 0.00000 -0.00247 -0.00239 1.92363 A27 1.86813 0.00002 0.00000 0.00563 0.00568 1.87381 A28 1.92221 0.00003 0.00000 -0.00218 -0.00217 1.92004 A29 1.90205 -0.00004 0.00000 0.00353 0.00364 1.90570 A30 1.85888 0.00002 0.00000 -0.00410 -0.00413 1.85476 A31 1.56689 0.00010 0.00000 -0.00484 -0.00466 1.56223 A32 1.87924 0.00000 0.00000 -0.00332 -0.00372 1.87552 A33 1.72411 -0.00010 0.00000 0.02321 0.02340 1.74752 A34 2.19718 -0.00001 0.00000 0.00149 0.00153 2.19872 A35 2.10479 0.00006 0.00000 -0.00488 -0.00496 2.09984 A36 1.86874 -0.00005 0.00000 -0.00316 -0.00320 1.86554 A37 1.87104 0.00000 0.00000 0.00400 0.00365 1.87469 A38 1.55649 0.00015 0.00000 0.01353 0.01370 1.57018 A39 1.75062 -0.00019 0.00000 -0.01825 -0.01810 1.73252 A40 2.20152 -0.00007 0.00000 -0.00461 -0.00460 2.19692 A41 1.86590 0.00009 0.00000 0.00326 0.00326 1.86916 A42 2.10069 -0.00002 0.00000 0.00036 0.00037 2.10105 A43 2.35407 -0.00014 0.00000 -0.00210 -0.00210 2.35197 A44 1.90334 0.00010 0.00000 -0.00053 -0.00057 1.90277 A45 2.02572 0.00004 0.00000 0.00272 0.00272 2.02844 A46 2.35430 -0.00015 0.00000 -0.00235 -0.00235 2.35195 A47 1.90219 0.00007 0.00000 0.00198 0.00195 1.90414 A48 2.02668 0.00008 0.00000 0.00041 0.00041 2.02709 A49 1.88406 -0.00021 0.00000 -0.00100 -0.00104 1.88302 D1 -0.60073 0.00015 0.00000 0.00431 0.00430 -0.59643 D2 2.94614 0.00006 0.00000 0.00178 0.00171 2.94785 D3 1.18914 -0.00004 0.00000 0.00923 0.00902 1.19817 D4 2.71134 0.00009 0.00000 0.00272 0.00278 2.71412 D5 -0.02497 -0.00001 0.00000 0.00019 0.00019 -0.02479 D6 -1.78197 -0.00010 0.00000 0.00764 0.00750 -1.77447 D7 0.00382 -0.00002 0.00000 -0.00476 -0.00478 -0.00096 D8 -2.96368 -0.00011 0.00000 -0.01093 -0.01088 -2.97456 D9 2.97567 0.00003 0.00000 -0.00335 -0.00343 2.97225 D10 0.00818 -0.00006 0.00000 -0.00952 -0.00954 -0.00135 D11 2.71894 -0.00006 0.00000 0.01257 0.01253 2.73147 D12 -1.55271 -0.00001 0.00000 0.01420 0.01418 -1.53852 D13 0.55392 -0.00002 0.00000 0.01467 0.01470 0.56862 D14 -0.81044 0.00002 0.00000 0.01585 0.01584 -0.79460 D15 1.20109 0.00007 0.00000 0.01748 0.01749 1.21859 D16 -2.97546 0.00005 0.00000 0.01795 0.01801 -2.95745 D17 0.99110 -0.00013 0.00000 0.01831 0.01838 1.00948 D18 3.00264 -0.00008 0.00000 0.01994 0.02003 3.02267 D19 -1.17392 -0.00010 0.00000 0.02041 0.02055 -1.15337 D20 -1.01342 -0.00010 0.00000 -0.03866 -0.03874 -1.05216 D21 1.21721 -0.00012 0.00000 -0.03755 -0.03751 1.17970 D22 -2.95863 -0.00013 0.00000 -0.03611 -0.03615 -2.99478 D23 1.09539 0.00004 0.00000 -0.03878 -0.03891 1.05648 D24 -2.95717 0.00002 0.00000 -0.03767 -0.03768 -2.99484 D25 -0.84982 0.00001 0.00000 -0.03623 -0.03632 -0.88614 D26 -3.12908 -0.00005 0.00000 -0.03885 -0.03894 3.11516 D27 -0.89846 -0.00007 0.00000 -0.03774 -0.03770 -0.93616 D28 1.20889 -0.00008 0.00000 -0.03630 -0.03634 1.17254 D29 0.61152 -0.00019 0.00000 -0.01080 -0.01080 0.60072 D30 -2.70500 -0.00010 0.00000 -0.00440 -0.00448 -2.70948 D31 -2.94558 -0.00006 0.00000 -0.00555 -0.00547 -2.95105 D32 0.02108 0.00004 0.00000 0.00085 0.00085 0.02194 D33 -1.20229 0.00012 0.00000 0.00826 0.00845 -1.19383 D34 1.76438 0.00021 0.00000 0.01466 0.01478 1.77916 D35 -0.60610 0.00025 0.00000 0.02895 0.02894 -0.57716 D36 -2.77374 0.00024 0.00000 0.03401 0.03408 -2.73965 D37 1.49348 0.00027 0.00000 0.03700 0.03706 1.53054 D38 2.93140 0.00011 0.00000 0.02518 0.02512 2.95651 D39 0.76376 0.00011 0.00000 0.03024 0.03026 0.79402 D40 -1.25221 0.00013 0.00000 0.03324 0.03323 -1.21898 D41 1.12394 0.00025 0.00000 0.02839 0.02818 1.15212 D42 -1.04370 0.00024 0.00000 0.03345 0.03332 -1.01038 D43 -3.05966 0.00027 0.00000 0.03644 0.03629 -3.02337 D44 -1.17307 -0.00015 0.00000 -0.03774 -0.03775 -1.21082 D45 1.05887 -0.00012 0.00000 -0.03888 -0.03883 1.02004 D46 2.99899 -0.00022 0.00000 -0.03396 -0.03397 2.96502 D47 3.00765 -0.00025 0.00000 -0.04370 -0.04362 2.96403 D48 -1.04360 -0.00022 0.00000 -0.04484 -0.04471 -1.08831 D49 0.89652 -0.00032 0.00000 -0.03993 -0.03985 0.85667 D50 0.94555 -0.00011 0.00000 -0.04027 -0.04023 0.90531 D51 -3.10570 -0.00009 0.00000 -0.04141 -0.04132 3.13616 D52 -1.16558 -0.00018 0.00000 -0.03649 -0.03646 -1.20204 D53 0.03379 -0.00012 0.00000 -0.02853 -0.02854 0.00525 D54 2.20349 -0.00019 0.00000 -0.03374 -0.03380 2.16969 D55 -2.04649 -0.00018 0.00000 -0.03787 -0.03789 -2.08439 D56 -2.13317 -0.00004 0.00000 -0.02636 -0.02632 -2.15949 D57 0.03654 -0.00011 0.00000 -0.03157 -0.03158 0.00496 D58 2.06974 -0.00010 0.00000 -0.03570 -0.03568 2.03406 D59 2.12409 -0.00010 0.00000 -0.03007 -0.03005 2.09404 D60 -1.98939 -0.00017 0.00000 -0.03528 -0.03531 -2.02470 D61 0.04381 -0.00016 0.00000 -0.03941 -0.03940 0.00441 D62 -0.02422 0.00008 0.00000 0.04204 0.04206 0.01784 D63 -1.80407 -0.00009 0.00000 0.02304 0.02314 -1.78093 D64 1.84060 -0.00010 0.00000 0.02451 0.02455 1.86515 D65 1.77403 0.00020 0.00000 0.03363 0.03358 1.80761 D66 -0.00583 0.00004 0.00000 0.01464 0.01466 0.00883 D67 -2.64434 0.00003 0.00000 0.01610 0.01607 -2.62827 D68 -1.86374 0.00021 0.00000 0.01858 0.01856 -1.84518 D69 2.63959 0.00005 0.00000 -0.00042 -0.00036 2.63923 D70 0.00108 0.00004 0.00000 0.00105 0.00105 0.00213 D71 1.21839 -0.00010 0.00000 -0.02079 -0.02057 1.19782 D72 -1.93046 -0.00004 0.00000 -0.01472 -0.01445 -1.94491 D73 -0.43930 -0.00018 0.00000 -0.02816 -0.02814 -0.46744 D74 2.69504 -0.00011 0.00000 -0.02209 -0.02202 2.67302 D75 -3.11630 -0.00016 0.00000 -0.01621 -0.01633 -3.13262 D76 0.01804 -0.00010 0.00000 -0.01014 -0.01021 0.00784 D77 -1.22451 0.00013 0.00000 0.01600 0.01577 -1.20874 D78 1.92934 -0.00001 0.00000 0.00649 0.00622 1.93556 D79 3.10947 0.00018 0.00000 0.01789 0.01798 3.12745 D80 -0.01987 0.00003 0.00000 0.00838 0.00843 -0.01144 D81 0.43604 0.00019 0.00000 0.02105 0.02109 0.45713 D82 -2.69330 0.00004 0.00000 0.01154 0.01154 -2.68176 D83 0.03118 -0.00010 0.00000 -0.01479 -0.01486 0.01632 D84 -3.10075 -0.00021 0.00000 -0.02226 -0.02239 -3.12314 D85 -0.03048 0.00012 0.00000 0.01539 0.01548 -0.01500 D86 3.10539 0.00017 0.00000 0.02016 0.02031 3.12570 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000134 0.000300 YES Maximum Displacement 0.104828 0.001800 NO RMS Displacement 0.025014 0.001200 NO Predicted change in Energy=-1.313688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246895 0.701244 -0.724153 2 6 0 -1.321183 1.351362 0.091115 3 6 0 -1.373782 -1.358732 0.128928 4 6 0 -2.274461 -0.695351 -0.704264 5 1 0 -2.822911 1.258991 -1.476453 6 1 0 -2.873570 -1.250690 -1.440062 7 6 0 -0.961261 0.767566 1.414063 8 1 0 0.050447 1.134890 1.738324 9 1 0 -1.698149 1.164739 2.167354 10 6 0 -0.994680 -0.753678 1.436305 11 1 0 -0.001484 -1.155318 1.776791 12 1 0 -1.751099 -1.096209 2.197064 13 1 0 -1.235707 -2.449298 0.045875 14 1 0 -1.136439 2.432203 -0.023155 15 6 0 0.341376 -0.759893 -1.056704 16 1 0 0.003745 -1.418790 -1.860789 17 6 0 0.359167 0.649218 -1.093129 18 1 0 0.030122 1.272424 -1.928290 19 6 0 1.473823 1.095222 -0.215252 20 8 0 1.937230 2.178874 0.101693 21 6 0 1.445199 -1.183004 -0.152357 22 8 0 1.880844 -2.258065 0.227280 23 8 0 2.098181 -0.037346 0.345753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394366 0.000000 3 C 2.394489 2.710868 0.000000 4 C 1.397009 2.393826 1.394814 0.000000 5 H 1.099469 2.172783 3.395540 2.171757 0.000000 6 H 2.171473 3.394862 2.173193 1.099424 2.510456 7 C 2.495841 1.490152 2.518509 2.889970 3.473085 8 H 3.395530 2.154421 3.291920 3.836824 4.313511 9 H 2.979389 2.118419 3.260107 3.469619 3.814617 10 C 2.890055 2.519392 1.489645 2.494649 3.984648 11 H 3.839715 3.296446 2.154073 3.396119 4.936895 12 H 3.465568 3.257370 2.118602 2.975281 4.493381 13 H 3.397258 3.801890 1.102405 2.172107 4.311392 14 H 2.172724 1.102454 3.801401 3.397146 2.516484 15 C 2.990763 2.922155 2.169354 2.640262 3.776876 16 H 3.294217 3.638558 2.420777 2.655398 3.912570 17 C 2.632567 2.172329 2.920343 2.982462 3.262572 18 H 2.638371 2.431101 3.622993 3.268254 2.888622 19 C 3.775969 2.823389 3.774811 4.182692 4.481001 20 O 4.513570 3.361867 4.845431 5.162275 5.098595 21 C 4.184364 3.759676 2.838425 3.791870 5.092478 22 O 5.167298 4.826954 3.378027 4.536123 6.115366 23 O 4.535406 3.699379 3.721237 4.544833 5.405375 6 7 8 9 10 6 H 0.000000 7 C 3.984509 0.000000 8 H 4.933864 1.124111 0.000000 9 H 4.497707 1.126143 1.800707 0.000000 10 C 3.471417 1.521774 2.179494 2.170167 0.000000 11 H 4.313481 2.179501 2.291119 2.900668 1.124137 12 H 3.809526 2.170390 2.904103 2.261764 1.126167 13 H 2.515406 3.506489 4.167130 4.216134 2.206017 14 H 4.311491 2.206195 2.488881 2.592356 3.507129 15 C 3.274710 3.183501 3.389251 4.272987 2.828458 16 H 2.912767 4.054138 4.413284 5.079074 3.508569 17 C 3.765715 2.836114 2.889344 3.889609 3.193596 18 H 3.877616 3.522647 3.669249 4.446664 4.059041 19 C 5.089527 2.948161 2.417443 3.967750 3.498510 20 O 6.105958 3.480712 2.707105 4.302488 4.356277 21 C 4.507165 3.471230 3.300400 4.557806 2.942988 22 O 5.138024 4.317459 4.140742 5.318709 3.463172 23 O 5.420300 3.339065 2.739818 4.378968 3.356818 11 12 13 14 15 11 H 0.000000 12 H 1.800355 0.000000 13 H 2.488726 2.593085 0.000000 14 H 4.171119 4.213890 4.882998 0.000000 15 C 2.881424 3.883113 2.560656 3.666283 0.000000 16 H 3.647113 4.432799 2.496709 4.416679 1.093020 17 C 3.409231 4.280784 3.666300 2.561389 1.409694 18 H 4.429735 5.079539 4.398962 2.517040 2.233127 19 C 3.348087 4.584949 4.469156 2.939027 2.330649 20 O 4.204926 5.359153 5.611650 3.086617 3.539065 21 C 2.411487 3.967825 2.971541 4.444240 1.488385 22 O 2.675854 4.291965 3.127678 5.582591 2.502618 23 O 2.776026 4.400625 4.125803 4.086261 2.361212 16 17 18 19 20 16 H 0.000000 17 C 2.234342 0.000000 18 H 2.692189 1.092772 0.000000 19 C 3.345022 1.487294 2.247259 0.000000 20 O 4.531322 2.501545 2.929086 1.220451 0.000000 21 C 2.247693 2.328423 3.344474 2.279273 3.407177 22 O 2.930515 3.537129 4.531667 3.406763 4.439074 23 O 3.341239 2.359221 3.341204 1.409702 2.235420 21 22 23 21 C 0.000000 22 O 1.220519 0.000000 23 O 1.409621 2.234471 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 2.299814 -0.725713 -0.653051 2 6 0 1.356879 -1.359451 0.155346 3 6 0 1.386741 1.350928 0.113391 4 6 0 2.315652 0.671045 -0.674256 5 1 0 2.901092 -1.300472 -1.372042 6 1 0 2.930657 1.209531 -1.409467 7 6 0 0.955427 -0.739785 1.449720 8 1 0 -0.061989 -1.106219 1.756663 9 1 0 1.674100 -1.107874 2.234716 10 6 0 0.976054 0.781684 1.427294 11 1 0 -0.029458 1.184489 1.727923 12 1 0 1.708130 1.153338 2.198131 13 1 0 1.242333 2.437282 -0.006094 14 1 0 1.184046 -2.444799 0.068431 15 6 0 -0.289733 0.702001 -1.100870 16 1 0 0.064988 1.339657 -1.914664 17 6 0 -0.295236 -0.707673 -1.095541 18 1 0 0.062017 -1.352502 -1.902211 19 6 0 -1.430419 -1.137200 -0.235941 20 8 0 -1.893838 -2.214998 0.100356 21 6 0 -1.421772 1.142052 -0.240562 22 8 0 -1.876446 2.224037 0.094471 23 8 0 -2.079260 0.005991 0.273352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201423 0.8805186 0.6750416 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5295353309 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008240 0.001050 0.001772 Ang= 0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504048365030E-01 A.U. after 14 cycles NFock= 13 Conv=0.96D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000156816 -0.000313351 0.000303986 2 6 0.000297153 -0.000026034 -0.000122371 3 6 -0.000266259 0.000048928 -0.000192334 4 6 0.000405540 0.000077652 0.000192437 5 1 -0.000037335 -0.000044704 0.000010575 6 1 0.000017635 0.000013669 -0.000029272 7 6 -0.000151875 0.000299983 -0.000305070 8 1 -0.000046476 0.000013726 -0.000002233 9 1 0.000010675 0.000003001 -0.000011418 10 6 0.000091189 -0.000118268 0.000068464 11 1 -0.000082399 -0.000009067 0.000080804 12 1 -0.000028842 0.000024609 -0.000044420 13 1 0.000050525 0.000121408 -0.000010534 14 1 -0.000086469 -0.000125342 -0.000000407 15 6 0.000020744 -0.000377545 -0.000386045 16 1 -0.000075657 0.000154892 0.000231364 17 6 -0.000558703 0.000531254 -0.000691567 18 1 -0.000169251 0.000069320 0.000225745 19 6 0.000065628 -0.000045183 0.000156721 20 8 0.000274027 -0.000028328 0.000237470 21 6 -0.000219223 -0.000397792 0.000221826 22 8 0.000242301 0.000046776 0.000034007 23 8 0.000090255 0.000080397 0.000032273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691567 RMS 0.000207247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551169 RMS 0.000120175 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 6 7 13 14 15 17 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 --- -0.07231 0.00054 0.00405 0.00810 0.01082 Eigenvalues --- 0.01226 0.01283 0.01449 0.01761 0.02030 Eigenvalues --- 0.02545 0.02698 0.02783 0.03103 0.03271 Eigenvalues --- 0.03311 0.03630 0.03747 0.03950 0.04020 Eigenvalues --- 0.04304 0.04502 0.04678 0.05235 0.06440 Eigenvalues --- 0.06858 0.07087 0.07191 0.08205 0.08244 Eigenvalues --- 0.09039 0.09979 0.10125 0.10497 0.11758 Eigenvalues --- 0.12976 0.13370 0.15512 0.16963 0.28411 Eigenvalues --- 0.29475 0.30740 0.31708 0.32162 0.32300 Eigenvalues --- 0.32631 0.32740 0.33431 0.34987 0.35957 Eigenvalues --- 0.36491 0.36593 0.36736 0.39321 0.41099 Eigenvalues --- 0.41605 0.45906 0.50668 0.56985 0.67642 Eigenvalues --- 0.90760 1.14492 1.16841 Eigenvectors required to have negative eigenvalues: R10 R6 R1 D67 D69 1 -0.56035 -0.55802 0.16074 0.14042 -0.14014 D4 D30 D1 D82 R7 1 -0.13443 0.12678 -0.12465 0.12220 0.11920 RFO step: Lambda0=9.819409963D-08 Lambda=-5.85182441D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02793364 RMS(Int)= 0.00030001 Iteration 2 RMS(Cart)= 0.00038983 RMS(Int)= 0.00008359 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63497 -0.00021 0.00000 -0.00103 -0.00100 2.63397 R2 2.63996 -0.00022 0.00000 -0.00194 -0.00187 2.63810 R3 2.07769 -0.00001 0.00000 -0.00004 -0.00004 2.07766 R4 2.81598 -0.00032 0.00000 -0.00030 -0.00032 2.81566 R5 2.08334 -0.00014 0.00000 -0.00060 -0.00060 2.08274 R6 4.10511 -0.00026 0.00000 -0.02040 -0.02042 4.08468 R7 2.63582 -0.00043 0.00000 -0.00055 -0.00053 2.63529 R8 2.81502 0.00003 0.00000 -0.00024 -0.00023 2.81479 R9 2.08324 -0.00011 0.00000 -0.00016 -0.00016 2.08308 R10 4.09949 -0.00010 0.00000 0.00366 0.00365 4.10313 R11 2.07761 0.00000 0.00000 0.00015 0.00015 2.07776 R12 2.12426 -0.00004 0.00000 -0.00060 -0.00060 2.12366 R13 2.12810 -0.00001 0.00000 0.00031 0.00031 2.12841 R14 2.87574 0.00015 0.00000 0.00027 0.00025 2.87599 R15 2.12431 -0.00005 0.00000 -0.00001 -0.00001 2.12430 R16 2.12815 -0.00002 0.00000 -0.00009 -0.00009 2.12805 R17 2.06551 -0.00024 0.00000 -0.00149 -0.00149 2.06402 R18 2.66394 0.00044 0.00000 0.00301 0.00297 2.66691 R19 2.81264 0.00027 0.00000 -0.00136 -0.00135 2.81129 R20 2.06504 -0.00008 0.00000 -0.00033 -0.00033 2.06471 R21 2.81058 0.00055 0.00000 0.00318 0.00318 2.81376 R22 2.30632 0.00014 0.00000 0.00028 0.00028 2.30659 R23 2.66395 0.00001 0.00000 -0.00146 -0.00147 2.66248 R24 2.30645 0.00006 0.00000 0.00015 0.00015 2.30659 R25 2.66380 0.00004 0.00000 0.00033 0.00032 2.66412 A1 2.06109 0.00008 0.00000 -0.00053 -0.00060 2.06049 A2 2.10757 0.00001 0.00000 -0.00024 -0.00020 2.10736 A3 2.10196 -0.00008 0.00000 0.00042 0.00045 2.10241 A4 2.09067 -0.00011 0.00000 -0.00607 -0.00617 2.08451 A5 2.10337 0.00011 0.00000 0.00048 0.00049 2.10386 A6 1.61491 -0.00012 0.00000 0.00802 0.00799 1.62290 A7 2.02154 -0.00003 0.00000 0.00082 0.00084 2.02238 A8 1.74215 0.00020 0.00000 0.00668 0.00660 1.74875 A9 1.70193 -0.00002 0.00000 -0.00261 -0.00250 1.69942 A10 2.08911 -0.00007 0.00000 0.00331 0.00327 2.09238 A11 2.10177 0.00003 0.00000 0.00081 0.00082 2.10258 A12 1.62360 -0.00012 0.00000 -0.00969 -0.00975 1.61385 A13 2.02201 0.00004 0.00000 -0.00145 -0.00144 2.02057 A14 1.73791 0.00018 0.00000 0.00371 0.00363 1.74154 A15 1.70407 -0.00005 0.00000 -0.00041 -0.00030 1.70377 A16 2.06148 0.00012 0.00000 0.00016 0.00008 2.06156 A17 2.10156 -0.00007 0.00000 0.00017 0.00019 2.10175 A18 2.10764 -0.00004 0.00000 -0.00117 -0.00113 2.10651 A19 1.92352 -0.00002 0.00000 0.00195 0.00204 1.92556 A20 1.87301 -0.00004 0.00000 -0.00219 -0.00212 1.87090 A21 1.98155 0.00007 0.00000 -0.00078 -0.00105 1.98051 A22 1.85534 0.00000 0.00000 0.00114 0.00111 1.85644 A23 1.92006 -0.00001 0.00000 0.00121 0.00125 1.92131 A24 1.90542 -0.00001 0.00000 -0.00134 -0.00122 1.90420 A25 1.98100 -0.00011 0.00000 -0.00050 -0.00073 1.98026 A26 1.92363 0.00008 0.00000 0.00071 0.00079 1.92441 A27 1.87381 0.00000 0.00000 0.00121 0.00127 1.87508 A28 1.92004 0.00003 0.00000 0.00044 0.00046 1.92050 A29 1.90570 0.00003 0.00000 -0.00005 0.00006 1.90575 A30 1.85476 -0.00003 0.00000 -0.00190 -0.00193 1.85282 A31 1.56223 0.00000 0.00000 0.00562 0.00580 1.56802 A32 1.87552 -0.00010 0.00000 -0.00470 -0.00506 1.87047 A33 1.74752 0.00000 0.00000 -0.01889 -0.01877 1.72875 A34 2.19872 -0.00001 0.00000 0.00212 0.00210 2.20081 A35 2.09984 -0.00003 0.00000 0.00390 0.00383 2.10367 A36 1.86554 0.00009 0.00000 0.00229 0.00226 1.86780 A37 1.87469 -0.00001 0.00000 0.00487 0.00453 1.87922 A38 1.57018 -0.00011 0.00000 -0.01133 -0.01119 1.55900 A39 1.73252 0.00011 0.00000 0.01071 0.01086 1.74338 A40 2.19692 0.00010 0.00000 0.00184 0.00186 2.19878 A41 1.86916 -0.00022 0.00000 -0.00325 -0.00322 1.86594 A42 2.10105 0.00015 0.00000 0.00024 0.00022 2.10127 A43 2.35197 0.00038 0.00000 0.00376 0.00376 2.35574 A44 1.90277 0.00002 0.00000 0.00082 0.00080 1.90357 A45 2.02844 -0.00039 0.00000 -0.00457 -0.00456 2.02388 A46 2.35195 0.00027 0.00000 0.00370 0.00370 2.35565 A47 1.90414 -0.00006 0.00000 -0.00111 -0.00111 1.90304 A48 2.02709 -0.00021 0.00000 -0.00259 -0.00259 2.02450 A49 1.88302 0.00018 0.00000 0.00120 0.00118 1.88420 D1 -0.59643 -0.00006 0.00000 -0.01077 -0.01073 -0.60716 D2 2.94785 0.00001 0.00000 0.00262 0.00259 2.95044 D3 1.19817 0.00009 0.00000 0.00074 0.00058 1.19875 D4 2.71412 -0.00007 0.00000 -0.00851 -0.00844 2.70568 D5 -0.02479 0.00000 0.00000 0.00487 0.00488 -0.01990 D6 -1.77447 0.00008 0.00000 0.00299 0.00288 -1.77160 D7 -0.00096 0.00004 0.00000 -0.00514 -0.00514 -0.00610 D8 -2.97456 0.00000 0.00000 0.00057 0.00061 -2.97394 D9 2.97225 0.00006 0.00000 -0.00746 -0.00749 2.96475 D10 -0.00135 0.00002 0.00000 -0.00174 -0.00174 -0.00309 D11 2.73147 0.00002 0.00000 0.03739 0.03731 2.76879 D12 -1.53852 -0.00001 0.00000 0.03854 0.03851 -1.50002 D13 0.56862 -0.00001 0.00000 0.03486 0.03487 0.60349 D14 -0.79460 -0.00002 0.00000 0.02463 0.02462 -0.76999 D15 1.21859 -0.00004 0.00000 0.02578 0.02581 1.24439 D16 -2.95745 -0.00004 0.00000 0.02210 0.02217 -2.93529 D17 1.00948 0.00007 0.00000 0.02546 0.02555 1.03503 D18 3.02267 0.00004 0.00000 0.02662 0.02674 3.04941 D19 -1.15337 0.00004 0.00000 0.02294 0.02310 -1.13027 D20 -1.05216 0.00007 0.00000 0.03522 0.03527 -1.01689 D21 1.17970 0.00013 0.00000 0.03390 0.03392 1.21362 D22 -2.99478 0.00027 0.00000 0.03303 0.03301 -2.96178 D23 1.05648 -0.00004 0.00000 0.03185 0.03186 1.08834 D24 -2.99484 0.00003 0.00000 0.03052 0.03051 -2.96433 D25 -0.88614 0.00017 0.00000 0.02965 0.02960 -0.85654 D26 3.11516 -0.00002 0.00000 0.03362 0.03366 -3.13437 D27 -0.93616 0.00004 0.00000 0.03230 0.03231 -0.90385 D28 1.17254 0.00018 0.00000 0.03143 0.03139 1.20394 D29 0.60072 -0.00001 0.00000 -0.00203 -0.00205 0.59866 D30 -2.70948 0.00003 0.00000 -0.00763 -0.00769 -2.71717 D31 -2.95105 0.00000 0.00000 0.00506 0.00509 -2.94596 D32 0.02194 0.00004 0.00000 -0.00054 -0.00054 0.02139 D33 -1.19383 -0.00013 0.00000 -0.00118 -0.00105 -1.19488 D34 1.77916 -0.00010 0.00000 -0.00678 -0.00668 1.77247 D35 -0.57716 0.00002 0.00000 0.02687 0.02685 -0.55031 D36 -2.73965 0.00000 0.00000 0.02612 0.02617 -2.71348 D37 1.53054 -0.00001 0.00000 0.02732 0.02735 1.55788 D38 2.95651 0.00001 0.00000 0.01964 0.01958 2.97609 D39 0.79402 -0.00001 0.00000 0.01889 0.01890 0.81292 D40 -1.21898 -0.00002 0.00000 0.02010 0.02008 -1.19890 D41 1.15212 -0.00003 0.00000 0.01854 0.01839 1.17051 D42 -1.01038 -0.00006 0.00000 0.01779 0.01771 -0.99267 D43 -3.02337 -0.00007 0.00000 0.01899 0.01889 -3.00449 D44 -1.21082 0.00002 0.00000 0.03322 0.03317 -1.17764 D45 1.02004 -0.00002 0.00000 0.03660 0.03650 1.05653 D46 2.96502 0.00005 0.00000 0.02992 0.02992 2.99493 D47 2.96403 0.00009 0.00000 0.03143 0.03146 2.99548 D48 -1.08831 0.00005 0.00000 0.03481 0.03478 -1.05353 D49 0.85667 0.00012 0.00000 0.02812 0.02820 0.88487 D50 0.90531 0.00002 0.00000 0.03215 0.03215 0.93746 D51 3.13616 -0.00002 0.00000 0.03553 0.03548 -3.11154 D52 -1.20204 0.00005 0.00000 0.02885 0.02890 -1.17314 D53 0.00525 -0.00001 0.00000 -0.04047 -0.04047 -0.03522 D54 2.16969 0.00004 0.00000 -0.03957 -0.03962 2.13008 D55 -2.08439 0.00004 0.00000 -0.04164 -0.04165 -2.12604 D56 -2.15949 -0.00003 0.00000 -0.04340 -0.04334 -2.20283 D57 0.00496 0.00002 0.00000 -0.04249 -0.04249 -0.03753 D58 2.03406 0.00002 0.00000 -0.04457 -0.04453 1.98954 D59 2.09404 -0.00003 0.00000 -0.04469 -0.04468 2.04936 D60 -2.02470 0.00002 0.00000 -0.04379 -0.04383 -2.06853 D61 0.00441 0.00002 0.00000 -0.04586 -0.04586 -0.04146 D62 0.01784 0.00000 0.00000 -0.04141 -0.04143 -0.02358 D63 -1.78093 0.00011 0.00000 -0.03125 -0.03117 -1.81210 D64 1.86515 0.00003 0.00000 -0.02871 -0.02869 1.83646 D65 1.80761 -0.00009 0.00000 -0.03675 -0.03684 1.77076 D66 0.00883 0.00002 0.00000 -0.02659 -0.02659 -0.01775 D67 -2.62827 -0.00006 0.00000 -0.02405 -0.02410 -2.65237 D68 -1.84518 0.00000 0.00000 -0.01916 -0.01921 -1.86438 D69 2.63923 0.00011 0.00000 -0.00900 -0.00895 2.63028 D70 0.00213 0.00003 0.00000 -0.00646 -0.00647 -0.00434 D71 1.19782 0.00009 0.00000 0.02168 0.02187 1.21969 D72 -1.94491 0.00003 0.00000 0.01995 0.02018 -1.92472 D73 -0.46744 0.00010 0.00000 0.02553 0.02553 -0.44191 D74 2.67302 0.00004 0.00000 0.02380 0.02384 2.69686 D75 -3.13262 0.00001 0.00000 0.00974 0.00965 -3.12297 D76 0.00784 -0.00005 0.00000 0.00800 0.00796 0.01580 D77 -1.20874 -0.00001 0.00000 0.01293 0.01272 -1.19602 D78 1.93556 -0.00003 0.00000 0.01148 0.01122 1.94678 D79 3.12745 0.00003 0.00000 0.00436 0.00446 3.13191 D80 -0.01144 0.00000 0.00000 0.00291 0.00296 -0.00848 D81 0.45713 -0.00004 0.00000 0.00609 0.00612 0.46325 D82 -2.68176 -0.00007 0.00000 0.00465 0.00463 -2.67713 D83 0.01632 -0.00003 0.00000 0.00215 0.00207 0.01838 D84 -3.12314 -0.00005 0.00000 0.00099 0.00088 -3.12226 D85 -0.01500 0.00005 0.00000 -0.00618 -0.00610 -0.02109 D86 3.12570 0.00000 0.00000 -0.00754 -0.00742 3.11828 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.110093 0.001800 NO RMS Displacement 0.027937 0.001200 NO Predicted change in Energy=-3.076373D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246653 0.691359 -0.730970 2 6 0 -1.323905 1.353634 0.076935 3 6 0 -1.362126 -1.354184 0.141956 4 6 0 -2.268901 -0.704008 -0.694560 5 1 0 -2.822481 1.238302 -1.491276 6 1 0 -2.865042 -1.270549 -1.424321 7 6 0 -0.978828 0.786566 1.410876 8 1 0 0.014040 1.182134 1.758227 9 1 0 -1.745682 1.166961 2.142862 10 6 0 -0.974293 -0.735055 1.440009 11 1 0 0.034090 -1.111055 1.764763 12 1 0 -1.707133 -1.092627 2.216687 13 1 0 -1.216332 -2.444341 0.068428 14 1 0 -1.144198 2.433873 -0.047556 15 6 0 0.333634 -0.754290 -1.074186 16 1 0 -0.023332 -1.395744 -1.882939 17 6 0 0.361756 0.656672 -1.082793 18 1 0 0.044284 1.300029 -1.906849 19 6 0 1.477067 1.073100 -0.188520 20 8 0 1.949882 2.143087 0.159951 21 6 0 1.433913 -1.206238 -0.180714 22 8 0 1.868540 -2.291046 0.171630 23 8 0 2.090211 -0.076224 0.348296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393838 0.000000 3 C 2.393457 2.708868 0.000000 4 C 1.396020 2.392094 1.394535 0.000000 5 H 1.099450 2.172169 3.394270 2.171124 0.000000 6 H 2.170766 3.393407 2.172321 1.099502 2.510106 7 C 2.490773 1.489981 2.517913 2.884261 3.467796 8 H 3.398191 2.155516 3.307427 3.845194 4.313731 9 H 2.955687 2.116790 3.241437 3.438786 3.790983 10 C 2.892527 2.518495 1.489522 2.496669 3.987778 11 H 3.831341 3.281403 2.154537 3.393777 4.927603 12 H 3.487459 3.272552 2.119422 2.990312 4.519538 13 H 3.396059 3.799508 1.102318 2.172282 4.309786 14 H 2.172284 1.102138 3.799050 3.395566 2.516019 15 C 2.977513 2.918194 2.171285 2.630558 3.755723 16 H 3.259783 3.618242 2.427817 2.633120 3.863526 17 C 2.632258 2.161522 2.918102 2.987061 3.262594 18 H 2.646047 2.410438 3.635992 3.291905 2.897387 19 C 3.782337 2.827474 3.749925 4.176897 4.495618 20 O 4.529035 3.368650 4.816702 5.160839 5.130364 21 C 4.177347 3.771589 2.818481 3.771883 5.080378 22 O 5.161806 4.846067 3.363895 4.515239 6.101413 23 O 4.534577 3.711376 3.687056 4.525872 5.408008 6 7 8 9 10 6 H 0.000000 7 C 3.978426 0.000000 8 H 4.943013 1.123794 0.000000 9 H 4.463095 1.126308 1.801332 0.000000 10 C 3.473625 1.521907 2.180293 2.169495 0.000000 11 H 4.312849 2.179955 2.293286 2.915460 1.124134 12 H 3.824833 2.170513 2.889145 2.261122 1.126118 13 H 2.514822 3.506756 4.185757 4.198213 2.204876 14 H 4.310398 2.206352 2.483791 2.600919 3.504828 15 C 3.258934 3.205047 3.445931 4.285343 2.834117 16 H 2.881202 4.065054 4.461495 5.073561 3.518923 17 C 3.773997 2.834153 2.910053 3.886714 3.175918 18 H 3.912146 3.509659 3.667096 4.429656 4.047286 19 C 5.086630 2.944757 2.437655 3.978727 3.454084 20 O 6.111164 3.461546 2.688010 4.306036 4.298028 21 C 4.475680 3.510804 3.388193 4.597924 2.940784 22 O 5.098556 4.372063 4.244931 5.376446 3.480171 23 O 5.396584 3.360429 2.807464 4.413621 3.319198 11 12 13 14 15 11 H 0.000000 12 H 1.799009 0.000000 13 H 2.493744 2.585157 0.000000 14 H 4.152033 4.228462 4.880126 0.000000 15 C 2.876915 3.887036 2.562077 3.660920 0.000000 16 H 3.659245 4.442297 2.516076 4.392145 1.092231 17 C 3.367610 4.269299 3.664963 2.549129 1.411268 18 H 4.392513 5.078958 4.417146 2.480940 2.235459 19 C 3.266195 4.540322 4.437658 2.956790 2.330492 20 O 4.103062 5.298468 5.574745 3.114634 3.539794 21 C 2.398634 3.953051 2.935774 4.462600 1.487670 22 O 2.701048 4.289977 3.090402 5.607985 2.503919 23 O 2.702756 4.352445 4.076706 4.113233 2.359828 16 17 18 19 20 16 H 0.000000 17 C 2.236277 0.000000 18 H 2.696726 1.092596 0.000000 19 C 3.349245 1.488978 2.248782 0.000000 20 O 4.537653 2.505192 2.934913 1.220597 0.000000 21 C 2.248787 2.331029 3.345443 2.279760 3.405914 22 O 2.932917 3.540199 4.532528 3.405941 4.434894 23 O 3.344638 2.360658 3.341492 1.408922 2.231704 21 22 23 21 C 0.000000 22 O 1.220596 0.000000 23 O 1.409791 2.232887 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 2.315276 -0.652506 -0.679223 2 6 0 1.390676 -1.342602 0.102868 3 6 0 1.343613 1.365131 0.165553 4 6 0 2.293491 0.742898 -0.643944 5 1 0 2.929144 -1.181728 -1.422110 6 1 0 2.892490 1.327268 -1.357118 7 6 0 0.990362 -0.785938 1.425712 8 1 0 0.000637 -1.211788 1.745101 9 1 0 1.747360 -1.142242 2.179748 10 6 0 0.938137 0.734831 1.452793 11 1 0 -0.090206 1.079696 1.748184 12 1 0 1.637148 1.115112 2.249606 13 1 0 1.166473 2.450250 0.086527 14 1 0 1.247951 -2.427913 -0.025342 15 6 0 -0.297461 0.712800 -1.097704 16 1 0 0.062521 1.364647 -1.896752 17 6 0 -0.281858 -0.698360 -1.105337 18 1 0 0.078671 -1.331937 -1.919196 19 6 0 -1.408888 -1.148629 -0.242715 20 8 0 -1.858279 -2.232549 0.093473 21 6 0 -1.436192 1.130958 -0.236543 22 8 0 -1.913903 2.201988 0.101900 23 8 0 -2.072210 -0.018547 0.274953 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2205413 0.8823283 0.6766295 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.7207293167 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 -0.010687 0.000165 -0.008779 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) = -0.503768822290E-01 A.U. after 14 cycles NFock= 13 Conv=0.84D-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 -0.001156170 -0.000527624 -0.001159235 2 6 0.001323549 0.000739587 0.001070786 3 6 0.000713627 -0.000409848 -0.000199208 4 6 -0.000255875 -0.000093296 -0.000401547 5 1 -0.000190503 -0.000051412 0.000010948 6 1 -0.000178041 -0.000002087 0.000084391 7 6 0.000001263 0.000135259 0.000240378 8 1 0.000129780 -0.000077273 -0.000211303 9 1 0.000140679 0.000088866 0.000092554 10 6 -0.000153573 0.000023096 0.000204384 11 1 -0.000039137 -0.000023194 0.000077265 12 1 -0.000134643 0.000071907 -0.000089992 13 1 -0.000037973 -0.000041402 -0.000080884 14 1 -0.000141354 0.000173512 0.000085090 15 6 -0.000513567 0.000162670 0.001012113 16 1 0.000243698 0.000069236 -0.000265752 17 6 0.000014493 -0.000033596 0.000465710 18 1 0.000332973 -0.000112247 -0.000348939 19 6 -0.000204231 0.000071113 -0.000024173 20 8 -0.000292696 0.000261232 -0.000275328 21 6 0.000406669 0.000089101 -0.000166471 22 8 -0.000250422 -0.000119760 -0.000108311 23 8 0.000241453 -0.000393841 -0.000012476 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323549 RMS 0.000389722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790067 RMS 0.000200652 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 6 7 13 14 15 17 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07510 0.00172 0.00407 0.00927 0.01021 Eigenvalues --- 0.01205 0.01302 0.01443 0.01877 0.02040 Eigenvalues --- 0.02516 0.02712 0.02773 0.03121 0.03244 Eigenvalues --- 0.03311 0.03577 0.03715 0.03946 0.03999 Eigenvalues --- 0.04299 0.04507 0.04666 0.05222 0.06492 Eigenvalues --- 0.06861 0.07087 0.07140 0.08182 0.08233 Eigenvalues --- 0.08915 0.09957 0.10117 0.10503 0.11461 Eigenvalues --- 0.12986 0.13375 0.15505 0.16987 0.28405 Eigenvalues --- 0.29485 0.30722 0.31719 0.32162 0.32299 Eigenvalues --- 0.32631 0.32742 0.33437 0.34991 0.35969 Eigenvalues --- 0.36485 0.36595 0.36739 0.39335 0.41090 Eigenvalues --- 0.41643 0.46059 0.50740 0.56987 0.67548 Eigenvalues --- 0.90657 1.14488 1.16836 Eigenvectors required to have negative eigenvalues: R6 R10 R1 D69 D67 1 -0.57812 -0.54984 0.16405 -0.13907 0.13131 D1 D4 D13 D30 R7 1 -0.13040 -0.13034 0.11862 0.11795 0.11776 RFO step: Lambda0=6.229924265D-06 Lambda=-9.04979536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01779977 RMS(Int)= 0.00015145 Iteration 2 RMS(Cart)= 0.00018883 RMS(Int)= 0.00003576 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63397 0.00179 0.00000 0.00096 0.00097 2.63494 R2 2.63810 0.00009 0.00000 0.00144 0.00147 2.63957 R3 2.07766 0.00007 0.00000 0.00006 0.00006 2.07771 R4 2.81566 0.00007 0.00000 -0.00046 -0.00047 2.81518 R5 2.08274 0.00014 0.00000 0.00021 0.00021 2.08295 R6 4.08468 0.00007 0.00000 0.01655 0.01654 4.10123 R7 2.63529 0.00056 0.00000 -0.00034 -0.00033 2.63496 R8 2.81479 0.00034 0.00000 0.00051 0.00051 2.81530 R9 2.08308 0.00004 0.00000 -0.00015 -0.00015 2.08293 R10 4.10313 -0.00015 0.00000 -0.00176 -0.00176 4.10137 R11 2.07776 0.00004 0.00000 -0.00004 -0.00004 2.07772 R12 2.12366 0.00002 0.00000 0.00042 0.00042 2.12408 R13 2.12841 -0.00001 0.00000 -0.00026 -0.00026 2.12815 R14 2.87599 0.00021 0.00000 0.00042 0.00041 2.87640 R15 2.12430 -0.00001 0.00000 -0.00024 -0.00024 2.12406 R16 2.12805 0.00000 0.00000 0.00008 0.00008 2.12813 R17 2.06402 0.00008 0.00000 0.00061 0.00061 2.06463 R18 2.66691 -0.00011 0.00000 -0.00219 -0.00219 2.66472 R19 2.81129 -0.00006 0.00000 0.00090 0.00090 2.81219 R20 2.06471 0.00010 0.00000 -0.00006 -0.00006 2.06465 R21 2.81376 -0.00042 0.00000 -0.00126 -0.00126 2.81250 R22 2.30659 0.00004 0.00000 -0.00014 -0.00014 2.30646 R23 2.66248 0.00048 0.00000 0.00115 0.00114 2.66362 R24 2.30659 -0.00001 0.00000 -0.00012 -0.00012 2.30648 R25 2.66412 0.00007 0.00000 -0.00033 -0.00033 2.66379 A1 2.06049 -0.00022 0.00000 0.00106 0.00102 2.06151 A2 2.10736 0.00024 0.00000 0.00049 0.00051 2.10788 A3 2.10241 -0.00002 0.00000 -0.00116 -0.00114 2.10127 A4 2.08451 0.00000 0.00000 0.00464 0.00456 2.08907 A5 2.10386 -0.00004 0.00000 -0.00120 -0.00119 2.10268 A6 1.62290 0.00007 0.00000 -0.00449 -0.00447 1.61843 A7 2.02238 0.00003 0.00000 -0.00015 -0.00013 2.02225 A8 1.74875 -0.00018 0.00000 -0.00687 -0.00691 1.74184 A9 1.69942 0.00013 0.00000 0.00319 0.00322 1.70264 A10 2.09238 0.00003 0.00000 -0.00323 -0.00327 2.08912 A11 2.10258 -0.00014 0.00000 0.00015 0.00016 2.10275 A12 1.61385 0.00026 0.00000 0.00452 0.00451 1.61836 A13 2.02057 0.00009 0.00000 0.00154 0.00156 2.02213 A14 1.74154 -0.00029 0.00000 0.00049 0.00046 1.74200 A15 1.70377 0.00008 0.00000 -0.00122 -0.00119 1.70258 A16 2.06156 0.00001 0.00000 0.00002 -0.00003 2.06153 A17 2.10175 -0.00005 0.00000 -0.00058 -0.00056 2.10119 A18 2.10651 0.00005 0.00000 0.00134 0.00136 2.10786 A19 1.92556 -0.00002 0.00000 -0.00142 -0.00135 1.92421 A20 1.87090 0.00003 0.00000 0.00202 0.00206 1.87296 A21 1.98051 -0.00008 0.00000 0.00093 0.00074 1.98125 A22 1.85644 0.00000 0.00000 -0.00131 -0.00134 1.85510 A23 1.92131 0.00003 0.00000 -0.00105 -0.00101 1.92029 A24 1.90420 0.00003 0.00000 0.00080 0.00087 1.90507 A25 1.98026 0.00021 0.00000 0.00114 0.00098 1.98124 A26 1.92441 -0.00009 0.00000 -0.00033 -0.00028 1.92413 A27 1.87508 -0.00005 0.00000 -0.00212 -0.00206 1.87302 A28 1.92050 -0.00011 0.00000 -0.00024 -0.00020 1.92030 A29 1.90575 -0.00003 0.00000 -0.00068 -0.00062 1.90513 A30 1.85282 0.00006 0.00000 0.00226 0.00224 1.85506 A31 1.56802 -0.00001 0.00000 -0.00367 -0.00361 1.56441 A32 1.87047 0.00015 0.00000 0.00453 0.00442 1.87488 A33 1.72875 0.00009 0.00000 0.00931 0.00934 1.73809 A34 2.20081 -0.00008 0.00000 -0.00188 -0.00188 2.19893 A35 2.10367 -0.00006 0.00000 -0.00225 -0.00227 2.10140 A36 1.86780 0.00002 0.00000 -0.00046 -0.00048 1.86732 A37 1.87922 0.00007 0.00000 -0.00363 -0.00375 1.87548 A38 1.55900 0.00017 0.00000 0.00496 0.00501 1.56400 A39 1.74338 -0.00015 0.00000 -0.00519 -0.00515 1.73823 A40 2.19878 -0.00011 0.00000 0.00000 0.00002 2.19880 A41 1.86594 0.00012 0.00000 0.00125 0.00126 1.86720 A42 2.10127 -0.00009 0.00000 0.00027 0.00025 2.10153 A43 2.35574 -0.00056 0.00000 -0.00212 -0.00212 2.35362 A44 1.90357 0.00001 0.00000 -0.00035 -0.00035 1.90322 A45 2.02388 0.00054 0.00000 0.00247 0.00247 2.02635 A46 2.35565 -0.00034 0.00000 -0.00185 -0.00185 2.35380 A47 1.90304 0.00002 0.00000 0.00019 0.00020 1.90323 A48 2.02450 0.00032 0.00000 0.00166 0.00165 2.02615 A49 1.88420 -0.00019 0.00000 -0.00054 -0.00055 1.88365 D1 -0.60716 -0.00005 0.00000 0.00756 0.00760 -0.59956 D2 2.95044 -0.00003 0.00000 -0.00140 -0.00139 2.94905 D3 1.19875 -0.00022 0.00000 -0.00222 -0.00226 1.19649 D4 2.70568 -0.00003 0.00000 0.00512 0.00516 2.71084 D5 -0.01990 -0.00001 0.00000 -0.00385 -0.00384 -0.02374 D6 -1.77160 -0.00020 0.00000 -0.00466 -0.00470 -1.77630 D7 -0.00610 0.00003 0.00000 0.00573 0.00573 -0.00037 D8 -2.97394 -0.00004 0.00000 0.00055 0.00056 -2.97339 D9 2.96475 0.00004 0.00000 0.00833 0.00833 2.97309 D10 -0.00309 -0.00003 0.00000 0.00316 0.00316 0.00007 D11 2.76879 -0.00008 0.00000 -0.03101 -0.03104 2.73774 D12 -1.50002 -0.00007 0.00000 -0.03218 -0.03219 -1.53221 D13 0.60349 -0.00005 0.00000 -0.02922 -0.02922 0.57427 D14 -0.76999 -0.00012 0.00000 -0.02276 -0.02277 -0.79275 D15 1.24439 -0.00010 0.00000 -0.02393 -0.02391 1.22048 D16 -2.93529 -0.00008 0.00000 -0.02097 -0.02094 -2.95622 D17 1.03503 -0.00006 0.00000 -0.02286 -0.02283 1.01219 D18 3.04941 -0.00004 0.00000 -0.02403 -0.02398 3.02543 D19 -1.13027 -0.00002 0.00000 -0.02106 -0.02101 -1.15128 D20 -1.01689 -0.00001 0.00000 -0.01863 -0.01861 -1.03551 D21 1.21362 -0.00004 0.00000 -0.01751 -0.01750 1.19612 D22 -2.96178 -0.00011 0.00000 -0.01673 -0.01674 -2.97851 D23 1.08834 -0.00002 0.00000 -0.01608 -0.01609 1.07225 D24 -2.96433 -0.00005 0.00000 -0.01496 -0.01498 -2.97931 D25 -0.85654 -0.00012 0.00000 -0.01418 -0.01422 -0.87076 D26 -3.13437 0.00000 0.00000 -0.01703 -0.01703 3.13179 D27 -0.90385 -0.00003 0.00000 -0.01592 -0.01591 -0.91977 D28 1.20394 -0.00010 0.00000 -0.01514 -0.01515 1.18878 D29 0.59866 -0.00001 0.00000 0.00111 0.00108 0.59974 D30 -2.71717 0.00005 0.00000 0.00610 0.00607 -2.71109 D31 -2.94596 -0.00006 0.00000 -0.00294 -0.00294 -2.94891 D32 0.02139 0.00000 0.00000 0.00205 0.00205 0.02344 D33 -1.19488 0.00017 0.00000 -0.00161 -0.00157 -1.19645 D34 1.77247 0.00023 0.00000 0.00339 0.00342 1.77589 D35 -0.55031 -0.00019 0.00000 -0.02306 -0.02306 -0.57337 D36 -2.71348 -0.00013 0.00000 -0.02333 -0.02330 -2.73678 D37 1.55788 -0.00013 0.00000 -0.02467 -0.02466 1.53322 D38 2.97609 -0.00009 0.00000 -0.01895 -0.01897 2.95712 D39 0.81292 -0.00003 0.00000 -0.01922 -0.01921 0.79371 D40 -1.19890 -0.00003 0.00000 -0.02056 -0.02057 -1.21947 D41 1.17051 -0.00006 0.00000 -0.01826 -0.01831 1.15220 D42 -0.99267 0.00000 0.00000 -0.01853 -0.01855 -1.01121 D43 -3.00449 0.00000 0.00000 -0.01987 -0.01991 -3.02440 D44 -1.17764 0.00008 0.00000 -0.01724 -0.01726 -1.19490 D45 1.05653 0.00003 0.00000 -0.01961 -0.01964 1.03689 D46 2.99493 0.00013 0.00000 -0.01514 -0.01513 2.97980 D47 2.99548 0.00004 0.00000 -0.01503 -0.01501 2.98048 D48 -1.05353 -0.00001 0.00000 -0.01740 -0.01739 -1.07092 D49 0.88487 0.00009 0.00000 -0.01293 -0.01288 0.87199 D50 0.93746 0.00000 0.00000 -0.01642 -0.01643 0.92104 D51 -3.11154 -0.00006 0.00000 -0.01879 -0.01881 -3.13035 D52 -1.17314 0.00005 0.00000 -0.01432 -0.01430 -1.18745 D53 -0.03522 0.00008 0.00000 0.03455 0.03456 -0.00066 D54 2.13008 0.00004 0.00000 0.03477 0.03476 2.16483 D55 -2.12604 0.00002 0.00000 0.03697 0.03698 -2.08906 D56 -2.20283 0.00014 0.00000 0.03654 0.03657 -2.16626 D57 -0.03753 0.00009 0.00000 0.03677 0.03677 -0.00077 D58 1.98954 0.00008 0.00000 0.03896 0.03899 2.02853 D59 2.04936 0.00010 0.00000 0.03826 0.03826 2.08762 D60 -2.06853 0.00005 0.00000 0.03848 0.03846 -2.03007 D61 -0.04146 0.00004 0.00000 0.04068 0.04068 -0.00078 D62 -0.02358 0.00015 0.00000 0.02276 0.02276 -0.00082 D63 -1.81210 -0.00008 0.00000 0.01913 0.01915 -1.79295 D64 1.83646 0.00007 0.00000 0.01594 0.01595 1.85241 D65 1.77076 0.00022 0.00000 0.02069 0.02066 1.79142 D66 -0.01775 -0.00001 0.00000 0.01705 0.01705 -0.00070 D67 -2.65237 0.00014 0.00000 0.01387 0.01385 -2.63852 D68 -1.86438 -0.00001 0.00000 0.01068 0.01066 -1.85372 D69 2.63028 -0.00025 0.00000 0.00704 0.00706 2.63734 D70 -0.00434 -0.00010 0.00000 0.00386 0.00386 -0.00048 D71 1.21969 -0.00011 0.00000 -0.01323 -0.01317 1.20652 D72 -1.92472 -0.00011 0.00000 -0.01364 -0.01357 -1.93829 D73 -0.44191 -0.00014 0.00000 -0.01406 -0.01407 -0.45598 D74 2.69686 -0.00014 0.00000 -0.01447 -0.01446 2.68239 D75 -3.12297 0.00009 0.00000 -0.00481 -0.00484 -3.12781 D76 0.01580 0.00009 0.00000 -0.00522 -0.00524 0.01056 D77 -1.19602 0.00000 0.00000 -0.00914 -0.00921 -1.20523 D78 1.94678 0.00013 0.00000 -0.00693 -0.00701 1.93976 D79 3.13191 -0.00006 0.00000 -0.00350 -0.00347 3.12844 D80 -0.00848 0.00008 0.00000 -0.00129 -0.00128 -0.00975 D81 0.46325 0.00009 0.00000 -0.00636 -0.00635 0.45690 D82 -2.67713 0.00023 0.00000 -0.00415 -0.00415 -2.68129 D83 0.01838 -0.00002 0.00000 -0.00199 -0.00202 0.01636 D84 -3.12226 0.00009 0.00000 -0.00025 -0.00028 -3.12254 D85 -0.02109 -0.00004 0.00000 0.00441 0.00443 -0.01666 D86 3.11828 -0.00004 0.00000 0.00408 0.00411 3.12239 Item Value Threshold Converged? Maximum Force 0.001790 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.069607 0.001800 NO RMS Displacement 0.017795 0.001200 NO Predicted change in Energy=-4.355115D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248232 0.695118 -0.726236 2 6 0 -1.324672 1.352421 0.085679 3 6 0 -1.367411 -1.357820 0.134364 4 6 0 -2.270406 -0.701276 -0.700978 5 1 0 -2.827352 1.247106 -1.480414 6 1 0 -2.867162 -1.261440 -1.435114 7 6 0 -0.965999 0.776006 1.411724 8 1 0 0.041572 1.151311 1.739378 9 1 0 -1.708847 1.170461 2.160616 10 6 0 -0.989497 -0.745693 1.438956 11 1 0 0.006436 -1.139979 1.779613 12 1 0 -1.743145 -1.090048 2.201628 13 1 0 -1.222991 -2.447664 0.054886 14 1 0 -1.145877 2.433585 -0.032957 15 6 0 0.338671 -0.755873 -1.064541 16 1 0 -0.007420 -1.406539 -1.871095 17 6 0 0.361214 0.653842 -1.089001 18 1 0 0.036187 1.286745 -1.918153 19 6 0 1.476615 1.086199 -0.203555 20 8 0 1.945322 2.163626 0.126821 21 6 0 1.440437 -1.192832 -0.164674 22 8 0 1.875212 -2.272569 0.202540 23 8 0 2.095857 -0.054328 0.346449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394352 0.000000 3 C 2.393957 2.711015 0.000000 4 C 1.396799 2.393933 1.394362 0.000000 5 H 1.099479 2.172968 3.394786 2.171152 0.000000 6 H 2.171106 3.394755 2.172971 1.099480 2.509270 7 C 2.494301 1.489730 2.519125 2.889178 3.471460 8 H 3.395669 2.154481 3.295002 3.838315 4.313579 9 H 2.975030 2.118033 3.257987 3.465180 3.809728 10 C 2.889361 2.519084 1.489792 2.494398 3.983928 11 H 3.838019 3.294437 2.154473 3.395556 4.935210 12 H 3.466168 3.258530 2.118126 2.975613 4.493910 13 H 3.396815 3.801571 1.102241 2.172160 4.310736 14 H 2.172116 1.102250 3.801555 3.396788 2.515993 15 C 2.985279 2.921407 2.170352 2.634851 3.769426 16 H 3.278553 3.629874 2.423596 2.643422 3.891848 17 C 2.634865 2.170276 2.920882 2.985353 3.266821 18 H 2.643720 2.423137 3.629964 3.279346 2.897074 19 C 3.781617 2.828734 3.765090 4.181228 4.492259 20 O 4.524391 3.369362 4.834753 5.163843 5.118752 21 C 4.181625 3.766540 2.828543 3.781482 5.089056 22 O 5.164551 4.836680 3.369870 4.524539 6.110201 23 O 4.536897 3.707690 3.706521 4.536507 5.410097 6 7 8 9 10 6 H 0.000000 7 C 3.983729 0.000000 8 H 4.935535 1.124015 0.000000 9 H 4.492784 1.126170 1.800494 0.000000 10 C 3.471585 1.522124 2.179904 2.170231 0.000000 11 H 4.313559 2.179901 2.291913 2.902670 1.124006 12 H 3.810339 2.170268 2.902168 2.261141 1.126159 13 H 2.516054 3.507008 4.170043 4.214378 2.206100 14 H 4.310693 2.206133 2.489063 2.593103 3.506963 15 C 3.266540 3.190721 3.404053 4.278402 2.834013 16 H 2.896422 4.057004 4.424988 5.078433 3.515343 17 C 3.769683 2.833733 2.889528 3.887423 3.189621 18 H 3.893072 3.514727 3.660042 4.437908 4.056231 19 C 5.088865 2.944776 2.416314 3.967817 3.483587 20 O 6.109887 3.471635 2.692468 4.298331 4.335780 21 C 4.491563 3.486013 3.328249 4.572758 2.945529 22 O 5.118047 4.339172 4.176968 5.341723 3.473706 23 O 5.409496 3.346524 2.759330 4.389429 3.345290 11 12 13 14 15 11 H 0.000000 12 H 1.800451 0.000000 13 H 2.489220 2.592718 0.000000 14 H 4.169363 4.214984 4.882648 0.000000 15 C 2.889139 3.887607 2.560090 3.666154 0.000000 16 H 3.660453 4.438467 2.504189 4.406971 1.092555 17 C 3.401853 4.277583 3.665723 2.560085 1.410107 18 H 4.423047 5.078165 4.407292 2.503294 2.234376 19 C 3.324192 4.570319 4.454532 2.953306 2.330116 20 O 4.171907 5.338165 5.595299 3.107075 3.538946 21 C 2.416486 3.968015 2.952399 4.456150 1.488148 22 O 2.694856 4.299677 3.106658 5.597349 2.503362 23 O 2.756498 4.387749 4.102173 4.103961 2.360246 16 17 18 19 20 16 H 0.000000 17 C 2.234442 0.000000 18 H 2.694048 1.092567 0.000000 19 C 3.346161 1.488310 2.248310 0.000000 20 O 4.533315 2.503411 2.931831 1.220525 0.000000 21 C 2.248074 2.330087 3.345880 2.279650 3.406712 22 O 2.931599 3.538947 4.532998 3.406628 4.437395 23 O 3.342118 2.360298 3.342026 1.409527 2.233879 21 22 23 21 C 0.000000 22 O 1.220535 0.000000 23 O 1.409615 2.233828 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 2.307138 -0.695903 -0.664469 2 6 0 1.372036 -1.354785 0.132823 3 6 0 1.369274 1.356227 0.135659 4 6 0 2.305863 0.700894 -0.662830 5 1 0 2.916049 -1.250765 -1.392624 6 1 0 2.913737 1.258503 -1.389755 7 6 0 0.967052 -0.762153 1.438224 8 1 0 -0.043053 -1.148701 1.744295 9 1 0 1.694970 -1.131405 2.214140 10 6 0 0.965005 0.759969 1.439699 11 1 0 -0.046358 1.143209 1.745741 12 1 0 1.691306 1.129731 2.216873 13 1 0 1.209414 2.442002 0.033319 14 1 0 1.214254 -2.440641 0.028048 15 6 0 -0.292558 0.705623 -1.099436 16 1 0 0.065335 1.348286 -1.907256 17 6 0 -0.291458 -0.704483 -1.100057 18 1 0 0.066909 -1.345761 -1.908783 19 6 0 -1.424020 -1.140456 -0.238490 20 8 0 -1.884190 -2.219852 0.097410 21 6 0 -1.426047 1.139193 -0.238156 22 8 0 -1.888448 2.217540 0.098087 23 8 0 -2.076897 -0.001340 0.274280 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200943 0.8808291 0.6754106 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5602101339 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006007 -0.000227 0.005749 Ang= 0.95 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) = -0.504197384549E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050638 -0.000065355 0.000017077 2 6 0.000020213 0.000011649 -0.000024541 3 6 0.000002770 -0.000001449 0.000015741 4 6 -0.000011952 0.000055952 -0.000016371 5 1 0.000006244 0.000002771 -0.000006942 6 1 0.000000605 -0.000008914 -0.000000354 7 6 -0.000002937 -0.000033494 0.000020808 8 1 -0.000002690 0.000000708 -0.000000768 9 1 0.000005783 0.000003813 0.000003355 10 6 -0.000003832 0.000016154 -0.000030012 11 1 0.000006396 -0.000000926 -0.000000428 12 1 -0.000000311 0.000000034 -0.000000935 13 1 0.000001086 -0.000007279 0.000007775 14 1 0.000005000 0.000001812 0.000016790 15 6 -0.000010249 -0.000008713 0.000009419 16 1 -0.000008143 0.000003056 -0.000022452 17 6 0.000054204 0.000041292 0.000041822 18 1 0.000003294 0.000002886 -0.000009184 19 6 -0.000058394 -0.000011609 -0.000110991 20 8 -0.000011812 0.000027455 0.000013776 21 6 0.000011633 -0.000007131 0.000021994 22 8 -0.000031227 -0.000010173 -0.000004184 23 8 0.000074955 -0.000012540 0.000058604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110991 RMS 0.000027131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071868 RMS 0.000013272 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 6 7 10 13 14 15 17 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07449 0.00172 0.00403 0.00867 0.01004 Eigenvalues --- 0.01200 0.01265 0.01446 0.01839 0.02040 Eigenvalues --- 0.02503 0.02703 0.02773 0.03113 0.03242 Eigenvalues --- 0.03309 0.03573 0.03716 0.03946 0.03990 Eigenvalues --- 0.04307 0.04517 0.04669 0.05221 0.06482 Eigenvalues --- 0.06859 0.07091 0.07137 0.08168 0.08233 Eigenvalues --- 0.08882 0.09975 0.10129 0.10504 0.11402 Eigenvalues --- 0.12978 0.13385 0.15549 0.16992 0.28410 Eigenvalues --- 0.29473 0.30739 0.31743 0.32162 0.32298 Eigenvalues --- 0.32632 0.32742 0.33445 0.35009 0.35967 Eigenvalues --- 0.36485 0.36597 0.36748 0.39336 0.41097 Eigenvalues --- 0.41662 0.46169 0.50783 0.56999 0.67572 Eigenvalues --- 0.90677 1.14487 1.16835 Eigenvectors required to have negative eigenvalues: R6 R10 R1 D69 D67 1 -0.58050 -0.54657 0.16451 -0.13996 0.13268 D4 D1 D13 R7 D30 1 -0.13105 -0.13049 0.11838 0.11800 0.11685 RFO step: Lambda0=1.395765378D-10 Lambda=-2.02315084D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060532 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63494 0.00004 0.00000 0.00005 0.00005 2.63499 R2 2.63957 -0.00004 0.00000 -0.00005 -0.00005 2.63951 R3 2.07771 0.00000 0.00000 0.00001 0.00001 2.07773 R4 2.81518 0.00001 0.00000 0.00010 0.00010 2.81528 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10123 0.00001 0.00000 0.00013 0.00013 4.10136 R7 2.63496 0.00002 0.00000 0.00005 0.00005 2.63501 R8 2.81530 -0.00002 0.00000 -0.00006 -0.00006 2.81524 R9 2.08293 0.00001 0.00000 0.00002 0.00002 2.08295 R10 4.10137 0.00000 0.00000 0.00002 0.00002 4.10139 R11 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12408 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87640 -0.00002 0.00000 -0.00008 -0.00008 2.87631 R15 2.12406 0.00001 0.00000 0.00002 0.00002 2.12409 R16 2.12813 0.00000 0.00000 0.00001 0.00001 2.12815 R17 2.06463 0.00002 0.00000 0.00004 0.00004 2.06467 R18 2.66472 0.00000 0.00000 -0.00002 -0.00002 2.66470 R19 2.81219 0.00002 0.00000 0.00007 0.00007 2.81226 R20 2.06465 0.00001 0.00000 0.00003 0.00003 2.06468 R21 2.81250 -0.00006 0.00000 -0.00027 -0.00027 2.81223 R22 2.30646 0.00002 0.00000 0.00001 0.00001 2.30647 R23 2.66362 0.00007 0.00000 0.00020 0.00020 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30647 R25 2.66379 0.00004 0.00000 0.00003 0.00003 2.66381 A1 2.06151 0.00000 0.00000 0.00001 0.00001 2.06152 A2 2.10788 0.00000 0.00000 -0.00011 -0.00011 2.10776 A3 2.10127 0.00000 0.00000 0.00006 0.00006 2.10133 A4 2.08907 -0.00001 0.00000 0.00001 0.00001 2.08908 A5 2.10268 0.00001 0.00000 0.00015 0.00015 2.10282 A6 1.61843 0.00002 0.00000 0.00006 0.00006 1.61849 A7 2.02225 0.00000 0.00000 -0.00017 -0.00017 2.02208 A8 1.74184 -0.00001 0.00000 -0.00004 -0.00004 1.74181 A9 1.70264 0.00000 0.00000 0.00002 0.00002 1.70266 A10 2.08912 0.00000 0.00000 -0.00003 -0.00003 2.08909 A11 2.10275 0.00000 0.00000 0.00005 0.00005 2.10280 A12 1.61836 0.00001 0.00000 0.00017 0.00017 1.61853 A13 2.02213 0.00000 0.00000 -0.00004 -0.00004 2.02209 A14 1.74200 -0.00001 0.00000 -0.00018 -0.00018 1.74182 A15 1.70258 0.00000 0.00000 0.00005 0.00005 1.70263 A16 2.06153 0.00000 0.00000 -0.00002 -0.00002 2.06151 A17 2.10119 0.00001 0.00000 0.00011 0.00011 2.10130 A18 2.10786 -0.00001 0.00000 -0.00007 -0.00007 2.10779 A19 1.92421 0.00000 0.00000 -0.00004 -0.00004 1.92417 A20 1.87296 0.00000 0.00000 0.00002 0.00002 1.87298 A21 1.98125 -0.00001 0.00000 0.00000 0.00000 1.98125 A22 1.85510 0.00000 0.00000 -0.00008 -0.00008 1.85503 A23 1.92029 0.00001 0.00000 0.00003 0.00003 1.92033 A24 1.90507 0.00000 0.00000 0.00006 0.00006 1.90513 A25 1.98124 0.00001 0.00000 0.00002 0.00002 1.98126 A26 1.92413 0.00000 0.00000 0.00002 0.00002 1.92415 A27 1.87302 0.00000 0.00000 -0.00002 -0.00002 1.87300 A28 1.92030 0.00000 0.00000 0.00002 0.00002 1.92032 A29 1.90513 0.00000 0.00000 -0.00001 -0.00001 1.90512 A30 1.85506 0.00000 0.00000 -0.00003 -0.00003 1.85503 A31 1.56441 0.00000 0.00000 -0.00013 -0.00013 1.56428 A32 1.87488 0.00001 0.00000 0.00023 0.00023 1.87511 A33 1.73809 -0.00001 0.00000 0.00009 0.00009 1.73818 A34 2.19893 -0.00001 0.00000 -0.00016 -0.00016 2.19877 A35 2.10140 0.00001 0.00000 0.00019 0.00019 2.10159 A36 1.86732 0.00000 0.00000 -0.00010 -0.00010 1.86722 A37 1.87548 -0.00002 0.00000 -0.00024 -0.00024 1.87524 A38 1.56400 0.00001 0.00000 0.00025 0.00025 1.56426 A39 1.73823 0.00000 0.00000 -0.00017 -0.00017 1.73806 A40 2.19880 0.00000 0.00000 -0.00005 -0.00005 2.19874 A41 1.86720 0.00001 0.00000 0.00012 0.00012 1.86732 A42 2.10153 -0.00001 0.00000 0.00000 0.00000 2.10153 A43 2.35362 -0.00003 0.00000 -0.00002 -0.00002 2.35360 A44 1.90322 0.00003 0.00000 0.00005 0.00005 1.90327 A45 2.02635 0.00000 0.00000 -0.00003 -0.00003 2.02632 A46 2.35380 -0.00004 0.00000 -0.00031 -0.00031 2.35349 A47 1.90323 0.00001 0.00000 0.00008 0.00008 1.90331 A48 2.02615 0.00003 0.00000 0.00023 0.00023 2.02638 A49 1.88365 -0.00004 0.00000 -0.00014 -0.00014 1.88351 D1 -0.59956 0.00000 0.00000 -0.00005 -0.00005 -0.59961 D2 2.94905 0.00000 0.00000 0.00002 0.00002 2.94907 D3 1.19649 -0.00001 0.00000 -0.00006 -0.00006 1.19643 D4 2.71084 0.00000 0.00000 0.00021 0.00021 2.71105 D5 -0.02374 0.00001 0.00000 0.00028 0.00028 -0.02345 D6 -1.77630 0.00000 0.00000 0.00021 0.00021 -1.77609 D7 -0.00037 0.00001 0.00000 0.00029 0.00029 -0.00007 D8 -2.97339 0.00001 0.00000 0.00022 0.00022 -2.97316 D9 2.97309 0.00000 0.00000 0.00001 0.00001 2.97310 D10 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 D11 2.73774 0.00000 0.00000 -0.00040 -0.00040 2.73735 D12 -1.53221 0.00000 0.00000 -0.00050 -0.00050 -1.53270 D13 0.57427 0.00000 0.00000 -0.00041 -0.00041 0.57387 D14 -0.79275 0.00000 0.00000 -0.00039 -0.00039 -0.79315 D15 1.22048 0.00000 0.00000 -0.00050 -0.00050 1.21999 D16 -2.95622 0.00000 0.00000 -0.00040 -0.00040 -2.95663 D17 1.01219 -0.00001 0.00000 -0.00045 -0.00045 1.01175 D18 3.02543 -0.00001 0.00000 -0.00055 -0.00055 3.02488 D19 -1.15128 -0.00001 0.00000 -0.00046 -0.00046 -1.15173 D20 -1.03551 0.00001 0.00000 -0.00062 -0.00062 -1.03613 D21 1.19612 0.00001 0.00000 -0.00064 -0.00064 1.19548 D22 -2.97851 0.00000 0.00000 -0.00061 -0.00061 -2.97912 D23 1.07225 0.00000 0.00000 -0.00060 -0.00060 1.07164 D24 -2.97931 0.00000 0.00000 -0.00062 -0.00062 -2.97993 D25 -0.87076 -0.00001 0.00000 -0.00059 -0.00059 -0.87135 D26 3.13179 0.00000 0.00000 -0.00079 -0.00079 3.13101 D27 -0.91977 -0.00001 0.00000 -0.00080 -0.00080 -0.92057 D28 1.18878 -0.00001 0.00000 -0.00077 -0.00077 1.18801 D29 0.59974 0.00000 0.00000 -0.00006 -0.00006 0.59969 D30 -2.71109 0.00000 0.00000 0.00003 0.00003 -2.71106 D31 -2.94891 0.00000 0.00000 -0.00011 -0.00011 -2.94902 D32 0.02344 0.00000 0.00000 -0.00003 -0.00003 0.02342 D33 -1.19645 0.00001 0.00000 0.00006 0.00006 -1.19639 D34 1.77589 0.00001 0.00000 0.00015 0.00015 1.77604 D35 -0.57337 0.00000 0.00000 -0.00041 -0.00041 -0.57378 D36 -2.73678 0.00000 0.00000 -0.00047 -0.00047 -2.73725 D37 1.53322 0.00000 0.00000 -0.00042 -0.00042 1.53280 D38 2.95712 0.00000 0.00000 -0.00038 -0.00038 2.95675 D39 0.79371 0.00000 0.00000 -0.00043 -0.00043 0.79328 D40 -1.21947 0.00000 0.00000 -0.00039 -0.00039 -1.21986 D41 1.15220 0.00001 0.00000 -0.00033 -0.00033 1.15187 D42 -1.01121 0.00000 0.00000 -0.00038 -0.00038 -1.01160 D43 -3.02440 0.00001 0.00000 -0.00034 -0.00034 -3.02473 D44 -1.19490 0.00000 0.00000 -0.00053 -0.00053 -1.19543 D45 1.03689 0.00000 0.00000 -0.00070 -0.00070 1.03619 D46 2.97980 0.00000 0.00000 -0.00071 -0.00071 2.97909 D47 2.98048 0.00000 0.00000 -0.00051 -0.00051 2.97996 D48 -1.07092 -0.00001 0.00000 -0.00069 -0.00069 -1.07160 D49 0.87199 -0.00001 0.00000 -0.00069 -0.00069 0.87130 D50 0.92104 0.00001 0.00000 -0.00044 -0.00044 0.92060 D51 -3.13035 0.00000 0.00000 -0.00061 -0.00061 -3.13097 D52 -1.18745 0.00000 0.00000 -0.00062 -0.00062 -1.18806 D53 -0.00066 0.00000 0.00000 0.00059 0.00059 -0.00008 D54 2.16483 0.00000 0.00000 0.00064 0.00064 2.16547 D55 -2.08906 0.00000 0.00000 0.00061 0.00061 -2.08845 D56 -2.16626 0.00000 0.00000 0.00062 0.00062 -2.16564 D57 -0.00077 0.00000 0.00000 0.00067 0.00067 -0.00010 D58 2.02853 0.00000 0.00000 0.00064 0.00064 2.02917 D59 2.08762 0.00000 0.00000 0.00065 0.00065 2.08827 D60 -2.03007 0.00000 0.00000 0.00071 0.00071 -2.02936 D61 -0.00078 0.00000 0.00000 0.00067 0.00067 -0.00010 D62 -0.00082 0.00000 0.00000 0.00078 0.00078 -0.00004 D63 -1.79295 0.00000 0.00000 0.00067 0.00067 -1.79228 D64 1.85241 0.00000 0.00000 0.00054 0.00054 1.85296 D65 1.79142 0.00000 0.00000 0.00071 0.00071 1.79214 D66 -0.00070 0.00000 0.00000 0.00060 0.00060 -0.00010 D67 -2.63852 0.00000 0.00000 0.00047 0.00047 -2.63805 D68 -1.85372 0.00001 0.00000 0.00063 0.00063 -1.85309 D69 2.63734 0.00001 0.00000 0.00052 0.00052 2.63786 D70 -0.00048 0.00001 0.00000 0.00039 0.00039 -0.00009 D71 1.20652 -0.00001 0.00000 -0.00104 -0.00104 1.20548 D72 -1.93829 -0.00001 0.00000 -0.00066 -0.00066 -1.93895 D73 -0.45598 -0.00001 0.00000 -0.00098 -0.00098 -0.45696 D74 2.68239 -0.00001 0.00000 -0.00060 -0.00060 2.68180 D75 -3.12781 -0.00001 0.00000 -0.00078 -0.00078 -3.12859 D76 0.01056 -0.00001 0.00000 -0.00040 -0.00040 0.01016 D77 -1.20523 0.00000 0.00000 -0.00033 -0.00033 -1.20556 D78 1.93976 -0.00002 0.00000 -0.00055 -0.00055 1.93921 D79 3.12844 0.00001 0.00000 -0.00004 -0.00004 3.12840 D80 -0.00975 -0.00001 0.00000 -0.00026 -0.00026 -0.01001 D81 0.45690 0.00001 0.00000 -0.00014 -0.00014 0.45676 D82 -2.68129 -0.00001 0.00000 -0.00036 -0.00036 -2.68164 D83 0.01636 0.00000 0.00000 0.00000 0.00000 0.01636 D84 -3.12254 -0.00001 0.00000 -0.00017 -0.00017 -3.12272 D85 -0.01666 0.00000 0.00000 0.00024 0.00024 -0.01642 D86 3.12239 0.00000 0.00000 0.00054 0.00054 3.12293 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003271 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-1.010925D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248284 0.695231 -0.726040 2 6 0 -1.324477 1.352271 0.085854 3 6 0 -1.367630 -1.357961 0.134079 4 6 0 -2.270555 -0.701140 -0.701164 5 1 0 -2.827309 1.247522 -1.480077 6 1 0 -2.867325 -1.261163 -1.435403 7 6 0 -0.965564 0.775509 1.411740 8 1 0 0.042296 1.150351 1.739036 9 1 0 -1.707889 1.170269 2.160987 10 6 0 -0.989739 -0.746139 1.438787 11 1 0 0.005930 -1.140929 1.779669 12 1 0 -1.743728 -1.090246 2.201246 13 1 0 -1.223304 -2.447815 0.054441 14 1 0 -1.145544 2.433453 -0.032404 15 6 0 0.338806 -0.755865 -1.064269 16 1 0 -0.006984 -1.406758 -1.870802 17 6 0 0.361233 0.653833 -1.089287 18 1 0 0.035935 1.286345 -1.918651 19 6 0 1.476560 1.086751 -0.204260 20 8 0 1.945129 2.164428 0.125519 21 6 0 1.440428 -1.192237 -0.163877 22 8 0 1.874593 -2.271900 0.204270 23 8 0 2.095935 -0.053451 0.346542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394379 0.000000 3 C 2.393941 2.711005 0.000000 4 C 1.396770 2.393942 1.394388 0.000000 5 H 1.099485 2.172928 3.394806 2.171167 0.000000 6 H 2.171148 3.394796 2.172953 1.099485 2.509402 7 C 2.494377 1.489781 2.519081 2.889266 3.471527 8 H 3.395658 2.154496 3.294755 3.838213 4.313556 9 H 2.975334 2.118090 3.258233 3.465642 3.810042 10 C 2.889283 2.519087 1.489762 2.494374 3.983857 11 H 3.838169 3.294699 2.154469 3.395634 4.935371 12 H 3.465762 3.258304 2.118089 2.975388 4.493489 13 H 3.396833 3.801563 1.102249 2.172222 4.310812 14 H 2.172230 1.102250 3.801560 3.396846 2.516053 15 C 2.985484 2.921221 2.170365 2.635072 3.769714 16 H 3.279065 3.629950 2.423486 2.643805 3.892571 17 C 2.635004 2.170344 2.921115 2.985449 3.266801 18 H 2.643747 2.423450 3.629884 3.279066 2.896899 19 C 3.781535 2.828511 3.765702 4.181428 4.491864 20 O 4.524202 3.369198 4.835460 5.163998 5.118088 21 C 4.181526 3.765845 2.828680 3.781699 5.089046 22 O 5.164054 4.835565 3.369305 4.524306 6.109929 23 O 4.536871 3.707187 3.707179 4.536896 5.409936 6 7 8 9 10 6 H 0.000000 7 C 3.983836 0.000000 8 H 4.935419 1.124015 0.000000 9 H 4.493348 1.126167 1.800440 0.000000 10 C 3.471533 1.522080 2.179889 2.170237 0.000000 11 H 4.313553 2.179887 2.291929 2.902449 1.124018 12 H 3.810105 2.170230 2.902377 2.261157 1.126167 13 H 2.516065 3.506923 4.169701 4.214604 2.206053 14 H 4.310815 2.206065 2.489039 2.592842 3.506919 15 C 3.266855 3.190157 3.402954 4.277993 2.833799 16 H 2.896950 4.056630 4.424044 5.078333 3.515054 17 C 3.769694 2.833784 2.889233 3.887448 3.190017 18 H 3.892589 3.515034 3.660221 4.438225 4.056524 19 C 5.088983 2.944876 2.416104 3.967629 3.484497 20 O 6.109899 3.472117 2.693059 4.298374 4.336995 21 C 4.492022 3.484737 3.326195 4.571468 2.945038 22 O 5.118192 4.337184 4.174280 5.339610 3.472229 23 O 5.409976 3.345833 2.757828 4.388482 3.345774 11 12 13 14 15 11 H 0.000000 12 H 1.800444 0.000000 13 H 2.489052 2.592799 0.000000 14 H 4.169617 4.214673 4.882660 0.000000 15 C 2.889129 3.887460 2.560156 3.666031 0.000000 16 H 3.660160 4.438247 2.503956 4.407181 1.092579 17 C 3.402694 4.277883 3.665937 2.560162 1.410098 18 H 4.423815 5.078281 4.407123 2.503933 2.234351 19 C 3.325852 4.571218 4.455261 2.952722 2.330093 20 O 4.173978 5.339402 5.596143 3.106376 3.538923 21 C 2.416152 3.967752 2.952898 4.455352 1.488186 22 O 2.693116 4.298425 3.106503 5.596211 2.503237 23 O 2.757642 4.388381 4.103128 4.103106 2.360355 16 17 18 19 20 16 H 0.000000 17 C 2.234364 0.000000 18 H 2.693870 1.092582 0.000000 19 C 3.346020 1.488168 2.248193 0.000000 20 O 4.533146 2.503273 2.931669 1.220532 0.000000 21 C 2.248246 2.330026 3.345923 2.279633 3.406710 22 O 2.931676 3.538850 4.533052 3.406738 4.437587 23 O 3.342203 2.360306 3.342118 1.409635 2.233961 21 22 23 21 C 0.000000 22 O 1.220534 0.000000 23 O 1.409628 2.233998 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 2.306622 -0.698241 -0.663546 2 6 0 1.370672 -1.355455 0.134175 3 6 0 1.370532 1.355550 0.134347 4 6 0 2.306587 0.698529 -0.663428 5 1 0 2.915048 -1.254494 -1.391055 6 1 0 2.914989 1.254909 -1.390858 7 6 0 0.965821 -0.761088 1.438886 8 1 0 -0.044907 -1.146115 1.744816 9 1 0 1.692848 -1.130603 2.215508 10 6 0 0.965691 0.760992 1.438952 11 1 0 -0.045137 1.145813 1.744821 12 1 0 1.692578 1.130554 2.215684 13 1 0 1.211659 2.441378 0.030950 14 1 0 1.211870 -2.441282 0.030649 15 6 0 -0.292093 0.705138 -1.099802 16 1 0 0.066081 1.347073 -1.908109 17 6 0 -0.292004 -0.704960 -1.099826 18 1 0 0.066179 -1.346797 -1.908210 19 6 0 -1.424894 -1.139878 -0.238403 20 8 0 -1.885808 -2.218885 0.097754 21 6 0 -1.425161 1.139755 -0.238430 22 8 0 -1.886131 2.218702 0.097846 23 8 0 -2.077041 -0.000128 0.274184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200747 0.8808962 0.6754353 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5632262556 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000309 0.000026 0.000363 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198394635E-01 A.U. after 10 cycles NFock= 9 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 -0.000005834 -0.000014337 0.000009304 2 6 0.000012808 -0.000009500 0.000007026 3 6 0.000000063 0.000003676 -0.000009445 4 6 0.000007822 0.000014859 0.000004121 5 1 -0.000001650 -0.000003359 -0.000002338 6 1 -0.000000989 0.000000367 -0.000000180 7 6 -0.000011587 0.000004762 -0.000009478 8 1 0.000000268 -0.000001032 -0.000000259 9 1 0.000000368 -0.000000098 0.000000476 10 6 -0.000004508 0.000000453 0.000001561 11 1 -0.000000156 0.000001324 0.000000685 12 1 0.000000179 -0.000000633 0.000000024 13 1 -0.000001029 -0.000000089 0.000000795 14 1 -0.000001729 -0.000001230 0.000000175 15 6 -0.000000344 -0.000007500 -0.000000020 16 1 0.000002544 -0.000000863 0.000000487 17 6 -0.000022638 0.000033990 -0.000016484 18 1 -0.000000656 0.000000890 -0.000000402 19 6 0.000021891 -0.000007402 -0.000013892 20 8 -0.000005011 0.000004758 0.000010552 21 6 -0.000015584 -0.000012638 0.000009596 22 8 0.000010473 0.000002006 0.000006103 23 8 0.000015296 -0.000008404 0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033990 RMS 0.000008661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018844 RMS 0.000004269 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 6 7 10 13 14 15 17 19 20 21 22 23 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 --- -0.07450 0.00086 0.00403 0.00828 0.01000 Eigenvalues --- 0.01196 0.01256 0.01453 0.01837 0.02051 Eigenvalues --- 0.02499 0.02700 0.02772 0.03109 0.03234 Eigenvalues --- 0.03309 0.03573 0.03720 0.03955 0.03988 Eigenvalues --- 0.04311 0.04529 0.04670 0.05221 0.06479 Eigenvalues --- 0.06849 0.07086 0.07107 0.08165 0.08234 Eigenvalues --- 0.08871 0.09975 0.10139 0.10569 0.11388 Eigenvalues --- 0.12979 0.13388 0.15589 0.17027 0.28406 Eigenvalues --- 0.29476 0.30767 0.31779 0.32162 0.32298 Eigenvalues --- 0.32632 0.32742 0.33454 0.35041 0.35973 Eigenvalues --- 0.36486 0.36597 0.36754 0.39341 0.41099 Eigenvalues --- 0.41680 0.46230 0.50815 0.57005 0.67563 Eigenvalues --- 0.90699 1.14486 1.16835 Eigenvectors required to have negative eigenvalues: R6 R10 R1 D69 D67 1 -0.58278 -0.54618 0.16440 -0.13839 0.13345 D4 D1 R7 D13 D30 1 -0.13075 -0.12998 0.11791 0.11663 0.11618 RFO step: Lambda0=1.341086617D-10 Lambda=-3.95581029D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053006 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 0.00000 0.00000 -0.00001 -0.00001 2.63498 R2 2.63951 -0.00002 0.00000 -0.00003 -0.00003 2.63948 R3 2.07773 0.00000 0.00000 0.00001 0.00001 2.07773 R4 2.81528 -0.00001 0.00000 -0.00007 -0.00007 2.81521 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10136 0.00000 0.00000 0.00031 0.00031 4.10166 R7 2.63501 -0.00001 0.00000 -0.00003 -0.00003 2.63498 R8 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10139 0.00000 0.00000 -0.00016 -0.00016 4.10124 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R15 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06468 R18 2.66470 0.00002 0.00000 0.00002 0.00002 2.66472 R19 2.81226 0.00001 0.00000 0.00003 0.00003 2.81229 R20 2.06468 0.00000 0.00000 -0.00003 -0.00003 2.06465 R21 2.81223 0.00002 0.00000 0.00012 0.00012 2.81235 R22 2.30647 0.00001 0.00000 0.00000 0.00000 2.30647 R23 2.66382 0.00001 0.00000 -0.00006 -0.00006 2.66377 R24 2.30647 0.00000 0.00000 0.00001 0.00001 2.30648 R25 2.66381 0.00000 0.00000 0.00001 0.00001 2.66382 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10776 0.00000 0.00000 0.00004 0.00004 2.10780 A3 2.10133 0.00000 0.00000 -0.00005 -0.00005 2.10128 A4 2.08908 0.00000 0.00000 0.00007 0.00007 2.08915 A5 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10282 A6 1.61849 0.00000 0.00000 -0.00018 -0.00018 1.61831 A7 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A8 1.74181 0.00001 0.00000 0.00005 0.00005 1.74185 A9 1.70266 0.00000 0.00000 -0.00003 -0.00003 1.70263 A10 2.08909 0.00000 0.00000 -0.00010 -0.00010 2.08899 A11 2.10280 0.00000 0.00000 0.00001 0.00001 2.10281 A12 1.61853 0.00000 0.00000 0.00015 0.00015 1.61868 A13 2.02209 0.00000 0.00000 0.00002 0.00002 2.02211 A14 1.74182 0.00001 0.00000 0.00007 0.00007 1.74189 A15 1.70263 0.00000 0.00000 -0.00005 -0.00005 1.70259 A16 2.06151 0.00000 0.00000 0.00000 0.00000 2.06151 A17 2.10130 0.00000 0.00000 -0.00001 -0.00001 2.10128 A18 2.10779 0.00000 0.00000 0.00001 0.00001 2.10780 A19 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92415 A20 1.87298 0.00000 0.00000 0.00007 0.00007 1.87305 A21 1.98125 0.00000 0.00000 0.00003 0.00003 1.98128 A22 1.85503 0.00000 0.00000 -0.00004 -0.00004 1.85499 A23 1.92033 0.00000 0.00000 -0.00005 -0.00005 1.92028 A24 1.90513 0.00000 0.00000 0.00001 0.00001 1.90514 A25 1.98126 0.00000 0.00000 -0.00003 -0.00003 1.98123 A26 1.92415 0.00000 0.00000 0.00002 0.00002 1.92417 A27 1.87300 0.00000 0.00000 -0.00003 -0.00003 1.87297 A28 1.92032 0.00000 0.00000 0.00000 0.00000 1.92032 A29 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.85503 0.00000 0.00000 0.00003 0.00003 1.85506 A31 1.56428 0.00000 0.00000 -0.00012 -0.00012 1.56416 A32 1.87511 0.00000 0.00000 0.00009 0.00009 1.87520 A33 1.73818 0.00000 0.00000 0.00021 0.00021 1.73839 A34 2.19877 0.00000 0.00000 0.00006 0.00006 2.19883 A35 2.10159 0.00000 0.00000 -0.00021 -0.00021 2.10138 A36 1.86722 0.00000 0.00000 0.00006 0.00006 1.86728 A37 1.87524 -0.00001 0.00000 -0.00012 -0.00012 1.87512 A38 1.56426 0.00000 0.00000 0.00010 0.00010 1.56435 A39 1.73806 0.00001 0.00000 -0.00011 -0.00011 1.73795 A40 2.19874 0.00000 0.00000 0.00004 0.00004 2.19878 A41 1.86732 -0.00001 0.00000 -0.00008 -0.00008 1.86723 A42 2.10153 0.00000 0.00000 0.00011 0.00011 2.10164 A43 2.35360 0.00000 0.00000 -0.00006 -0.00006 2.35354 A44 1.90327 0.00000 0.00000 0.00003 0.00003 1.90329 A45 2.02632 0.00000 0.00000 0.00003 0.00003 2.02635 A46 2.35349 0.00001 0.00000 0.00023 0.00023 2.35372 A47 1.90331 0.00000 0.00000 -0.00003 -0.00003 1.90328 A48 2.02638 -0.00001 0.00000 -0.00021 -0.00021 2.02617 A49 1.88351 0.00000 0.00000 0.00003 0.00003 1.88354 D1 -0.59961 0.00000 0.00000 0.00006 0.00006 -0.59955 D2 2.94907 0.00000 0.00000 -0.00013 -0.00013 2.94894 D3 1.19643 0.00000 0.00000 0.00002 0.00002 1.19645 D4 2.71105 0.00000 0.00000 0.00013 0.00013 2.71117 D5 -0.02345 0.00000 0.00000 -0.00007 -0.00007 -0.02352 D6 -1.77609 0.00000 0.00000 0.00008 0.00008 -1.77601 D7 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00005 D8 -2.97316 0.00000 0.00000 0.00010 0.00010 -2.97307 D9 2.97310 0.00000 0.00000 0.00007 0.00007 2.97317 D10 0.00001 0.00000 0.00000 0.00004 0.00004 0.00005 D11 2.73735 0.00000 0.00000 -0.00059 -0.00059 2.73675 D12 -1.53270 0.00000 0.00000 -0.00061 -0.00061 -1.53331 D13 0.57387 0.00000 0.00000 -0.00053 -0.00053 0.57334 D14 -0.79315 0.00000 0.00000 -0.00041 -0.00041 -0.79356 D15 1.21999 0.00000 0.00000 -0.00043 -0.00043 1.21956 D16 -2.95663 0.00000 0.00000 -0.00035 -0.00035 -2.95698 D17 1.01175 0.00000 0.00000 -0.00043 -0.00043 1.01132 D18 3.02488 0.00000 0.00000 -0.00044 -0.00044 3.02444 D19 -1.15173 0.00000 0.00000 -0.00036 -0.00036 -1.15209 D20 -1.03613 0.00000 0.00000 -0.00072 -0.00072 -1.03685 D21 1.19548 0.00000 0.00000 -0.00067 -0.00067 1.19481 D22 -2.97912 0.00001 0.00000 -0.00055 -0.00055 -2.97967 D23 1.07164 0.00000 0.00000 -0.00068 -0.00068 1.07096 D24 -2.97993 0.00000 0.00000 -0.00064 -0.00064 -2.98057 D25 -0.87135 0.00000 0.00000 -0.00051 -0.00051 -0.87186 D26 3.13101 0.00000 0.00000 -0.00068 -0.00068 3.13033 D27 -0.92057 0.00000 0.00000 -0.00063 -0.00063 -0.92120 D28 1.18801 0.00001 0.00000 -0.00051 -0.00051 1.18751 D29 0.59969 0.00000 0.00000 0.00012 0.00012 0.59981 D30 -2.71106 0.00000 0.00000 0.00015 0.00015 -2.71091 D31 -2.94902 0.00000 0.00000 -0.00006 -0.00006 -2.94908 D32 0.02342 0.00000 0.00000 -0.00004 -0.00004 0.02338 D33 -1.19639 0.00000 0.00000 -0.00003 -0.00003 -1.19642 D34 1.77604 0.00000 0.00000 0.00000 0.00000 1.77604 D35 -0.57378 0.00000 0.00000 -0.00059 -0.00059 -0.57437 D36 -2.73725 0.00000 0.00000 -0.00057 -0.00057 -2.73782 D37 1.53280 0.00000 0.00000 -0.00060 -0.00060 1.53220 D38 2.95675 0.00000 0.00000 -0.00040 -0.00040 2.95634 D39 0.79328 0.00000 0.00000 -0.00039 -0.00039 0.79289 D40 -1.21986 0.00000 0.00000 -0.00042 -0.00042 -1.22028 D41 1.15187 0.00000 0.00000 -0.00039 -0.00039 1.15148 D42 -1.01160 0.00000 0.00000 -0.00038 -0.00038 -1.01197 D43 -3.02473 0.00000 0.00000 -0.00041 -0.00041 -3.02515 D44 -1.19543 0.00000 0.00000 -0.00075 -0.00075 -1.19618 D45 1.03619 0.00000 0.00000 -0.00071 -0.00071 1.03548 D46 2.97909 0.00000 0.00000 -0.00053 -0.00053 2.97856 D47 2.97996 0.00000 0.00000 -0.00069 -0.00069 2.97927 D48 -1.07160 0.00000 0.00000 -0.00065 -0.00065 -1.07225 D49 0.87130 0.00000 0.00000 -0.00048 -0.00048 0.87082 D50 0.92060 0.00000 0.00000 -0.00072 -0.00072 0.91988 D51 -3.13097 0.00000 0.00000 -0.00068 -0.00068 -3.13164 D52 -1.18806 0.00000 0.00000 -0.00050 -0.00050 -1.18857 D53 -0.00008 0.00000 0.00000 0.00074 0.00074 0.00067 D54 2.16547 0.00000 0.00000 0.00074 0.00074 2.16621 D55 -2.08845 0.00000 0.00000 0.00079 0.00079 -2.08766 D56 -2.16564 0.00000 0.00000 0.00079 0.00079 -2.16485 D57 -0.00010 0.00000 0.00000 0.00079 0.00079 0.00069 D58 2.02917 0.00000 0.00000 0.00084 0.00084 2.03000 D59 2.08827 0.00000 0.00000 0.00086 0.00086 2.08913 D60 -2.02936 0.00000 0.00000 0.00085 0.00085 -2.02851 D61 -0.00010 0.00000 0.00000 0.00090 0.00090 0.00080 D62 -0.00004 0.00000 0.00000 0.00082 0.00082 0.00078 D63 -1.79228 0.00000 0.00000 0.00077 0.00077 -1.79150 D64 1.85296 0.00001 0.00000 0.00061 0.00061 1.85357 D65 1.79214 0.00000 0.00000 0.00077 0.00077 1.79290 D66 -0.00010 0.00000 0.00000 0.00072 0.00072 0.00062 D67 -2.63805 0.00000 0.00000 0.00056 0.00056 -2.63749 D68 -1.85309 0.00000 0.00000 0.00053 0.00053 -1.85256 D69 2.63786 0.00000 0.00000 0.00048 0.00048 2.63834 D70 -0.00009 0.00000 0.00000 0.00031 0.00031 0.00023 D71 1.20548 0.00000 0.00000 -0.00050 -0.00050 1.20499 D72 -1.93895 -0.00001 0.00000 -0.00069 -0.00069 -1.93963 D73 -0.45696 0.00000 0.00000 -0.00043 -0.00043 -0.45739 D74 2.68180 0.00000 0.00000 -0.00062 -0.00062 2.68117 D75 -3.12859 0.00000 0.00000 -0.00030 -0.00030 -3.12889 D76 0.01016 -0.00001 0.00000 -0.00048 -0.00048 0.00967 D77 -1.20556 0.00000 0.00000 0.00013 0.00013 -1.20543 D78 1.93921 -0.00001 0.00000 -0.00025 -0.00025 1.93897 D79 3.12840 0.00001 0.00000 0.00033 0.00033 3.12873 D80 -0.01001 0.00000 0.00000 -0.00005 -0.00005 -0.01006 D81 0.45676 0.00001 0.00000 0.00020 0.00020 0.45696 D82 -2.68164 0.00000 0.00000 -0.00018 -0.00018 -2.68182 D83 0.01636 0.00000 0.00000 -0.00026 -0.00026 0.01611 D84 -3.12272 -0.00001 0.00000 -0.00055 -0.00055 -3.12327 D85 -0.01642 0.00000 0.00000 0.00045 0.00045 -0.01597 D86 3.12293 0.00000 0.00000 0.00031 0.00031 3.12324 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002421 0.001800 NO RMS Displacement 0.000530 0.001200 YES Predicted change in Energy=-1.970777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248254 0.695412 -0.725850 2 6 0 -1.324380 1.352210 0.086150 3 6 0 -1.367765 -1.358009 0.133829 4 6 0 -2.270588 -0.700948 -0.701312 5 1 0 -2.827273 1.247864 -1.479778 6 1 0 -2.867356 -1.260756 -1.435719 7 6 0 -0.965308 0.775160 1.411827 8 1 0 0.042863 1.149473 1.738790 9 1 0 -1.707125 1.170201 2.161426 10 6 0 -0.990153 -0.746482 1.438761 11 1 0 0.005202 -1.141721 1.780032 12 1 0 -1.744640 -1.090335 2.200841 13 1 0 -1.223524 -2.447858 0.053985 14 1 0 -1.145318 2.433387 -0.031943 15 6 0 0.338915 -0.755932 -1.064030 16 1 0 -0.006488 -1.407258 -1.870382 17 6 0 0.361116 0.653771 -1.089602 18 1 0 0.035407 1.285936 -1.919051 19 6 0 1.476651 1.087112 -0.204935 20 8 0 1.944967 2.164990 0.124554 21 6 0 1.440518 -1.191858 -0.163378 22 8 0 1.874814 -2.271204 0.205551 23 8 0 2.096230 -0.052796 0.346170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394371 0.000000 3 C 2.393918 2.710985 0.000000 4 C 1.396754 2.393922 1.394374 0.000000 5 H 1.099488 2.172949 3.394771 2.171124 0.000000 6 H 2.171127 3.394768 2.172950 1.099486 2.509327 7 C 2.494388 1.489745 2.519059 2.889292 3.471562 8 H 3.395562 2.154455 3.294426 3.837997 4.313530 9 H 2.975670 2.118111 3.258552 3.466116 3.810398 10 C 2.889190 2.519082 1.489766 2.494294 3.983754 11 H 3.838302 3.294953 2.154485 3.395669 4.935523 12 H 3.465261 3.258000 2.118070 2.975018 4.492908 13 H 3.396816 3.801541 1.102248 2.172213 4.310777 14 H 2.172218 1.102249 3.801532 3.396814 2.516080 15 C 2.985667 2.921254 2.170281 2.635165 3.769986 16 H 3.279740 3.630361 2.423296 2.644192 3.893466 17 C 2.634931 2.170508 2.921142 2.985280 3.266651 18 H 2.643399 2.423684 3.629553 3.278447 2.896437 19 C 3.781495 2.828565 3.766176 4.181549 4.491640 20 O 4.523931 3.369082 4.835887 5.163968 5.117545 21 C 4.181531 3.765528 2.828851 3.781888 5.089125 22 O 5.164108 4.835103 3.369480 4.524651 6.110139 23 O 4.536914 3.707050 3.707821 4.537227 5.409869 6 7 8 9 10 6 H 0.000000 7 C 3.983874 0.000000 8 H 4.935189 1.124022 0.000000 9 H 4.493900 1.126166 1.800419 0.000000 10 C 3.471455 1.522083 2.179859 2.170246 0.000000 11 H 4.313561 2.179884 2.291875 2.902156 1.124015 12 H 3.809737 2.170247 2.902654 2.261191 1.126167 13 H 2.516070 3.506886 4.169304 4.214917 2.206070 14 H 4.310764 2.206035 2.489117 2.592707 3.506938 15 C 3.266982 3.189845 3.402061 4.277831 2.833809 16 H 2.897406 4.056499 4.423284 5.078478 3.514918 17 C 3.769381 2.833952 2.889085 3.887609 3.190494 18 H 3.891694 3.515263 3.660393 4.438480 4.056772 19 C 5.088979 2.945233 2.416134 3.967745 3.485531 20 O 6.109716 3.472521 2.693516 4.298398 4.338057 21 C 4.492369 3.484025 3.324683 4.570743 2.945058 22 O 5.118882 4.336096 4.172277 5.338446 3.471832 23 O 5.410313 3.345766 2.757020 4.388210 3.346747 11 12 13 14 15 11 H 0.000000 12 H 1.800464 0.000000 13 H 2.488976 2.592956 0.000000 14 H 4.169933 4.214395 4.882627 0.000000 15 C 2.889444 3.887468 2.560036 3.666048 0.000000 16 H 3.660078 4.438070 2.503440 4.407647 1.092580 17 C 3.403713 4.278215 3.665920 2.560277 1.410110 18 H 4.424663 5.078262 4.406699 2.504383 2.234369 19 C 3.327605 4.572281 4.455782 2.952474 2.330086 20 O 4.175839 5.340534 5.596666 3.105864 3.538915 21 C 2.416503 3.968006 2.953287 4.454910 1.488199 22 O 2.692614 4.298381 3.107069 5.595604 2.503372 23 O 2.759369 4.389599 4.103957 4.102647 2.360344 16 17 18 19 20 16 H 0.000000 17 C 2.234410 0.000000 18 H 2.693960 1.092568 0.000000 19 C 3.345938 1.488234 2.248312 0.000000 20 O 4.533090 2.503306 2.931804 1.220534 0.000000 21 C 2.248130 2.330096 3.346070 2.279635 3.406728 22 O 2.931757 3.538952 4.533277 3.406659 4.437488 23 O 3.342020 2.360360 3.342218 1.409605 2.233958 21 22 23 21 C 0.000000 22 O 1.220537 0.000000 23 O 1.409631 2.233861 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 2.306301 -0.699607 -0.663014 2 6 0 1.370029 -1.355728 0.135216 3 6 0 1.371262 1.355257 0.133278 4 6 0 2.306918 0.697146 -0.664041 5 1 0 2.914466 -1.256694 -1.390107 6 1 0 2.915534 1.252632 -1.391977 7 6 0 0.965310 -0.760155 1.439377 8 1 0 -0.045878 -1.144068 1.745211 9 1 0 1.691695 -1.129805 2.216534 10 6 0 0.966483 0.761927 1.438467 11 1 0 -0.043879 1.147805 1.744533 12 1 0 1.694061 1.131384 2.214600 13 1 0 1.212927 2.441082 0.029052 14 1 0 1.210641 -2.441543 0.032487 15 6 0 -0.291930 0.704844 -1.099960 16 1 0 0.066087 1.346592 -1.908488 17 6 0 -0.292184 -0.705265 -1.099713 18 1 0 0.066115 -1.347368 -1.907816 19 6 0 -1.425419 -1.139647 -0.238359 20 8 0 -1.886505 -2.218469 0.098158 21 6 0 -1.424772 1.139988 -0.238535 22 8 0 -1.885432 2.219018 0.097913 23 8 0 -2.077284 0.000379 0.273889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200905 0.8808437 0.6754137 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5596775100 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000217 -0.000012 0.000164 Ang= 0.03 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) = -0.504198223236E-01 A.U. after 10 cycles NFock= 9 Conv=0.85D-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 -0.000005851 0.000004463 0.000004335 2 6 0.000006116 0.000003365 -0.000018966 3 6 0.000001835 -0.000008211 0.000010839 4 6 -0.000005670 -0.000003882 -0.000009866 5 1 0.000000415 0.000001509 0.000000515 6 1 -0.000000296 -0.000000764 -0.000000897 7 6 0.000004833 -0.000004415 0.000012926 8 1 0.000000574 0.000002180 -0.000000499 9 1 -0.000003217 -0.000000737 -0.000002721 10 6 0.000002185 0.000001114 -0.000003696 11 1 0.000000564 0.000000779 -0.000001665 12 1 0.000001965 -0.000000241 0.000001490 13 1 -0.000000710 -0.000000719 0.000002310 14 1 -0.000001083 0.000001134 0.000000047 15 6 -0.000001509 -0.000017749 0.000000828 16 1 -0.000009877 0.000005383 -0.000004560 17 6 0.000035263 -0.000001921 0.000029321 18 1 0.000003755 0.000004830 0.000000499 19 6 -0.000040778 0.000002715 -0.000019890 20 8 0.000003735 0.000003147 -0.000001629 21 6 0.000019254 0.000004965 0.000001671 22 8 -0.000018268 -0.000007424 -0.000011304 23 8 0.000006765 0.000010479 0.000010913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040778 RMS 0.000010059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031257 RMS 0.000004898 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 6 7 10 13 14 15 17 19 20 21 22 23 24 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 --- -0.07454 0.00113 0.00408 0.00764 0.00995 Eigenvalues --- 0.01194 0.01252 0.01452 0.01816 0.02054 Eigenvalues --- 0.02499 0.02699 0.02771 0.03103 0.03235 Eigenvalues --- 0.03304 0.03573 0.03719 0.03952 0.03988 Eigenvalues --- 0.04309 0.04544 0.04674 0.05220 0.06503 Eigenvalues --- 0.06847 0.07069 0.07115 0.08159 0.08235 Eigenvalues --- 0.08859 0.09974 0.10147 0.10578 0.11359 Eigenvalues --- 0.12981 0.13392 0.15625 0.17046 0.28403 Eigenvalues --- 0.29477 0.30778 0.31804 0.32162 0.32298 Eigenvalues --- 0.32631 0.32742 0.33462 0.35064 0.35977 Eigenvalues --- 0.36487 0.36597 0.36761 0.39347 0.41098 Eigenvalues --- 0.41695 0.46298 0.50849 0.57011 0.67575 Eigenvalues --- 0.90711 1.14485 1.16835 Eigenvectors required to have negative eigenvalues: R6 R10 R1 D69 D67 1 -0.58449 -0.54784 0.16424 -0.13625 0.13336 D4 D1 R7 D30 D82 1 -0.13061 -0.12877 0.11832 0.11557 0.11500 RFO step: Lambda0=5.059987845D-11 Lambda=-5.69294789D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055013 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63498 0.00000 0.00000 0.00002 0.00002 2.63500 R2 2.63948 0.00001 0.00000 0.00001 0.00001 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81521 0.00001 0.00000 0.00003 0.00003 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10166 0.00000 0.00000 -0.00020 -0.00020 4.10146 R7 2.63498 0.00001 0.00000 0.00001 0.00001 2.63499 R8 2.81525 0.00000 0.00000 0.00000 0.00000 2.81525 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10124 0.00000 0.00000 0.00018 0.00018 4.10142 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12409 0.00000 0.00000 -0.00001 -0.00001 2.12408 R13 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R17 2.06468 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66472 0.00000 0.00000 -0.00001 -0.00001 2.66471 R19 2.81229 -0.00001 0.00000 -0.00003 -0.00003 2.81226 R20 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R21 2.81235 -0.00003 0.00000 -0.00005 -0.00005 2.81231 R22 2.30647 0.00000 0.00000 0.00000 0.00000 2.30647 R23 2.66377 0.00001 0.00000 0.00003 0.00003 2.66379 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10779 A3 2.10128 0.00000 0.00000 0.00002 0.00002 2.10129 A4 2.08915 0.00000 0.00000 -0.00007 -0.00007 2.08908 A5 2.10282 0.00000 0.00000 -0.00001 -0.00001 2.10281 A6 1.61831 0.00001 0.00000 0.00019 0.00019 1.61850 A7 2.02209 0.00000 0.00000 0.00002 0.00002 2.02210 A8 1.74185 -0.00001 0.00000 -0.00004 -0.00004 1.74181 A9 1.70263 0.00000 0.00000 0.00002 0.00002 1.70264 A10 2.08899 0.00000 0.00000 0.00008 0.00008 2.08908 A11 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A12 1.61868 0.00000 0.00000 -0.00016 -0.00016 1.61852 A13 2.02211 0.00000 0.00000 -0.00003 -0.00003 2.02208 A14 1.74189 -0.00001 0.00000 -0.00005 -0.00005 1.74184 A15 1.70259 0.00000 0.00000 0.00004 0.00004 1.70262 A16 2.06151 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10128 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10780 0.00000 0.00000 -0.00001 -0.00001 2.10780 A19 1.92415 0.00000 0.00000 0.00002 0.00002 1.92417 A20 1.87305 0.00000 0.00000 -0.00005 -0.00005 1.87300 A21 1.98128 0.00000 0.00000 -0.00002 -0.00002 1.98125 A22 1.85499 0.00000 0.00000 0.00003 0.00003 1.85502 A23 1.92028 0.00000 0.00000 0.00003 0.00003 1.92031 A24 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A25 1.98123 0.00000 0.00000 0.00003 0.00003 1.98126 A26 1.92417 0.00000 0.00000 -0.00003 -0.00003 1.92414 A27 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A28 1.92032 0.00000 0.00000 -0.00001 -0.00001 1.92031 A29 1.90514 0.00000 0.00000 -0.00001 -0.00001 1.90514 A30 1.85506 0.00000 0.00000 -0.00002 -0.00002 1.85504 A31 1.56416 0.00000 0.00000 0.00008 0.00008 1.56423 A32 1.87520 0.00000 0.00000 -0.00007 -0.00007 1.87513 A33 1.73839 0.00000 0.00000 -0.00021 -0.00021 1.73818 A34 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A35 2.10138 0.00001 0.00000 0.00013 0.00013 2.10152 A36 1.86728 0.00000 0.00000 0.00000 0.00000 1.86728 A37 1.87512 0.00000 0.00000 0.00009 0.00009 1.87520 A38 1.56435 0.00000 0.00000 -0.00010 -0.00010 1.56425 A39 1.73795 0.00000 0.00000 0.00023 0.00023 1.73817 A40 2.19878 0.00000 0.00000 -0.00002 -0.00002 2.19876 A41 1.86723 0.00001 0.00000 0.00002 0.00002 1.86725 A42 2.10164 -0.00001 0.00000 -0.00010 -0.00010 2.10155 A43 2.35354 0.00000 0.00000 0.00002 0.00002 2.35356 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A45 2.02635 0.00000 0.00000 -0.00002 -0.00002 2.02634 A46 2.35372 -0.00003 0.00000 -0.00011 -0.00011 2.35361 A47 1.90328 0.00000 0.00000 0.00000 0.00000 1.90329 A48 2.02617 0.00003 0.00000 0.00011 0.00011 2.02628 A49 1.88354 -0.00001 0.00000 -0.00002 -0.00002 1.88352 D1 -0.59955 0.00000 0.00000 -0.00008 -0.00008 -0.59963 D2 2.94894 0.00000 0.00000 0.00010 0.00010 2.94904 D3 1.19645 0.00000 0.00000 -0.00003 -0.00003 1.19643 D4 2.71117 0.00000 0.00000 -0.00013 -0.00013 2.71105 D5 -0.02352 0.00000 0.00000 0.00006 0.00006 -0.02346 D6 -1.77601 0.00000 0.00000 -0.00007 -0.00007 -1.77608 D7 0.00005 0.00000 0.00000 -0.00011 -0.00011 -0.00006 D8 -2.97307 0.00000 0.00000 -0.00010 -0.00010 -2.97317 D9 2.97317 0.00000 0.00000 -0.00007 -0.00007 2.97310 D10 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D11 2.73675 0.00000 0.00000 0.00056 0.00056 2.73732 D12 -1.53331 0.00000 0.00000 0.00058 0.00058 -1.53273 D13 0.57334 0.00000 0.00000 0.00052 0.00052 0.57386 D14 -0.79356 0.00000 0.00000 0.00038 0.00038 -0.79318 D15 1.21956 0.00000 0.00000 0.00040 0.00040 1.21996 D16 -2.95698 0.00000 0.00000 0.00034 0.00034 -2.95663 D17 1.01132 0.00000 0.00000 0.00038 0.00038 1.01171 D18 3.02444 0.00000 0.00000 0.00040 0.00040 3.02484 D19 -1.15209 0.00000 0.00000 0.00035 0.00035 -1.15175 D20 -1.03685 0.00000 0.00000 0.00075 0.00075 -1.03610 D21 1.19481 0.00000 0.00000 0.00071 0.00071 1.19552 D22 -2.97967 0.00000 0.00000 0.00061 0.00061 -2.97906 D23 1.07096 0.00000 0.00000 0.00071 0.00071 1.07167 D24 -2.98057 0.00000 0.00000 0.00067 0.00067 -2.97990 D25 -0.87186 0.00000 0.00000 0.00057 0.00057 -0.87129 D26 3.13033 0.00000 0.00000 0.00072 0.00072 3.13105 D27 -0.92120 0.00000 0.00000 0.00068 0.00068 -0.92052 D28 1.18751 0.00000 0.00000 0.00059 0.00059 1.18809 D29 0.59981 0.00000 0.00000 -0.00012 -0.00012 0.59969 D30 -2.71091 0.00000 0.00000 -0.00013 -0.00013 -2.71104 D31 -2.94908 0.00000 0.00000 0.00006 0.00006 -2.94902 D32 0.02338 0.00000 0.00000 0.00005 0.00005 0.02343 D33 -1.19642 0.00000 0.00000 0.00001 0.00001 -1.19641 D34 1.77604 0.00000 0.00000 0.00000 0.00000 1.77604 D35 -0.57437 0.00000 0.00000 0.00056 0.00056 -0.57380 D36 -2.73782 0.00000 0.00000 0.00058 0.00058 -2.73724 D37 1.53220 0.00000 0.00000 0.00060 0.00060 1.53279 D38 2.95634 0.00000 0.00000 0.00038 0.00038 2.95672 D39 0.79289 0.00000 0.00000 0.00039 0.00039 0.79328 D40 -1.22028 0.00000 0.00000 0.00042 0.00042 -1.21986 D41 1.15148 0.00000 0.00000 0.00037 0.00037 1.15185 D42 -1.01197 0.00000 0.00000 0.00039 0.00039 -1.01159 D43 -3.02515 0.00000 0.00000 0.00041 0.00041 -3.02474 D44 -1.19618 0.00000 0.00000 0.00075 0.00075 -1.19543 D45 1.03548 0.00000 0.00000 0.00073 0.00073 1.03622 D46 2.97856 0.00000 0.00000 0.00062 0.00062 2.97918 D47 2.97927 0.00000 0.00000 0.00071 0.00071 2.97998 D48 -1.07225 0.00000 0.00000 0.00069 0.00069 -1.07156 D49 0.87082 0.00000 0.00000 0.00058 0.00058 0.87140 D50 0.91988 0.00000 0.00000 0.00074 0.00074 0.92062 D51 -3.13164 0.00000 0.00000 0.00072 0.00072 -3.13093 D52 -1.18857 0.00000 0.00000 0.00061 0.00061 -1.18796 D53 0.00067 0.00000 0.00000 -0.00072 -0.00072 -0.00005 D54 2.16621 0.00000 0.00000 -0.00074 -0.00074 2.16547 D55 -2.08766 0.00000 0.00000 -0.00078 -0.00078 -2.08844 D56 -2.16485 0.00000 0.00000 -0.00076 -0.00076 -2.16561 D57 0.00069 0.00000 0.00000 -0.00078 -0.00078 -0.00009 D58 2.03000 0.00000 0.00000 -0.00081 -0.00081 2.02919 D59 2.08913 0.00000 0.00000 -0.00080 -0.00080 2.08833 D60 -2.02851 0.00000 0.00000 -0.00082 -0.00082 -2.02933 D61 0.00080 0.00000 0.00000 -0.00086 -0.00086 -0.00006 D62 0.00078 0.00000 0.00000 -0.00085 -0.00085 -0.00007 D63 -1.79150 0.00000 0.00000 -0.00077 -0.00077 -1.79227 D64 1.85357 -0.00001 0.00000 -0.00055 -0.00055 1.85302 D65 1.79290 0.00000 0.00000 -0.00082 -0.00082 1.79208 D66 0.00062 0.00000 0.00000 -0.00074 -0.00074 -0.00012 D67 -2.63749 0.00000 0.00000 -0.00052 -0.00052 -2.63802 D68 -1.85256 0.00000 0.00000 -0.00058 -0.00058 -1.85314 D69 2.63834 0.00000 0.00000 -0.00050 -0.00050 2.63784 D70 0.00023 0.00000 0.00000 -0.00028 -0.00028 -0.00005 D71 1.20499 0.00000 0.00000 0.00035 0.00035 1.20534 D72 -1.93963 0.00000 0.00000 0.00045 0.00045 -1.93918 D73 -0.45739 0.00000 0.00000 0.00036 0.00036 -0.45703 D74 2.68117 0.00000 0.00000 0.00046 0.00046 2.68164 D75 -3.12889 0.00000 0.00000 0.00019 0.00019 -3.12870 D76 0.00967 0.00000 0.00000 0.00029 0.00029 0.00996 D77 -1.20543 0.00000 0.00000 0.00023 0.00023 -1.20521 D78 1.93897 0.00000 0.00000 0.00037 0.00037 1.93934 D79 3.12873 0.00000 0.00000 0.00004 0.00004 3.12877 D80 -0.01006 0.00000 0.00000 0.00018 0.00018 -0.00987 D81 0.45696 0.00000 0.00000 0.00022 0.00022 0.45718 D82 -2.68182 0.00000 0.00000 0.00037 0.00037 -2.68146 D83 0.01611 0.00000 0.00000 0.00000 0.00000 0.01611 D84 -3.12327 0.00000 0.00000 0.00011 0.00011 -3.12316 D85 -0.01597 0.00000 0.00000 -0.00017 -0.00017 -0.01614 D86 3.12324 0.00000 0.00000 -0.00009 -0.00009 3.12314 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002341 0.001800 NO RMS Displacement 0.000550 0.001200 YES Predicted change in Energy=-2.843861D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248320 0.695211 -0.726028 2 6 0 -1.324530 1.352282 0.085866 3 6 0 -1.367622 -1.357950 0.134087 4 6 0 -2.270547 -0.701152 -0.701156 5 1 0 -2.827369 1.247454 -1.480085 6 1 0 -2.867309 -1.261183 -1.435398 7 6 0 -0.965623 0.775541 1.411742 8 1 0 0.042242 1.150376 1.739034 9 1 0 -1.707933 1.170303 2.161003 10 6 0 -0.989778 -0.746109 1.438803 11 1 0 0.005902 -1.140867 1.779695 12 1 0 -1.743770 -1.090234 2.201248 13 1 0 -1.223256 -2.447799 0.054461 14 1 0 -1.145624 2.433464 -0.032419 15 6 0 0.338809 -0.755826 -1.064276 16 1 0 -0.007011 -1.406740 -1.870779 17 6 0 0.361256 0.653876 -1.089292 18 1 0 0.035961 1.286407 -1.918638 19 6 0 1.476701 1.086697 -0.204300 20 8 0 1.945130 2.164365 0.125713 21 6 0 1.440435 -1.192293 -0.163938 22 8 0 1.874598 -2.271923 0.204313 23 8 0 2.096169 -0.053542 0.346282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 C 2.393930 2.711003 0.000000 4 C 1.396762 2.393939 1.394377 0.000000 5 H 1.099486 2.172951 3.394782 2.171139 0.000000 6 H 2.171136 3.394791 2.172949 1.099486 2.509353 7 C 2.494359 1.489762 2.519085 2.889254 3.471521 8 H 3.395642 2.154482 3.294734 3.838187 4.313562 9 H 2.975345 2.118090 3.258261 3.465665 3.810067 10 C 2.889261 2.519075 1.489765 2.494357 3.983835 11 H 3.838144 3.294676 2.154465 3.395614 4.935348 12 H 3.465737 3.258295 2.118092 2.975371 4.493460 13 H 3.396827 3.801560 1.102249 2.172223 4.310789 14 H 2.172223 1.102249 3.801556 3.396834 2.516073 15 C 2.985491 2.921239 2.170377 2.635068 3.769709 16 H 3.279043 3.629947 2.423454 2.643760 3.892532 17 C 2.635063 2.170401 2.921151 2.985488 3.266861 18 H 2.643818 2.423492 3.629925 3.279121 2.896981 19 C 3.781699 2.828714 3.765764 4.181524 4.492047 20 O 4.524257 3.369235 4.835401 5.163994 5.118208 21 C 4.181571 3.765939 2.828683 3.781694 5.089082 22 O 5.164094 4.835628 3.369312 4.524314 6.109967 23 O 4.537077 3.707471 3.707339 4.537041 5.410123 6 7 8 9 10 6 H 0.000000 7 C 3.983824 0.000000 8 H 4.935395 1.124017 0.000000 9 H 4.493370 1.126167 1.800435 0.000000 10 C 3.471520 1.522082 2.179876 2.170243 0.000000 11 H 4.313541 2.179878 2.291892 2.902435 1.124019 12 H 3.810086 2.170242 2.902381 2.261179 1.126166 13 H 2.516078 3.506923 4.169669 4.214629 2.206052 14 H 4.310796 2.206062 2.489053 2.592849 3.506917 15 C 3.266850 3.190187 3.402955 4.278031 2.833839 16 H 2.896903 4.056628 4.424028 5.078342 3.515053 17 C 3.769731 2.833828 2.889240 3.887500 3.190065 18 H 3.892648 3.515052 3.660206 4.438256 4.056559 19 C 5.089063 2.945056 2.416252 3.967813 3.484607 20 O 6.109911 3.472059 2.692947 4.298306 4.336906 21 C 4.491994 3.484861 3.326311 4.571589 2.945130 22 O 5.118195 4.337254 4.174329 5.339670 3.472279 23 O 5.410073 3.346215 2.758223 4.388873 3.346091 11 12 13 14 15 11 H 0.000000 12 H 1.800451 0.000000 13 H 2.489044 2.592801 0.000000 14 H 4.169605 4.214676 4.882654 0.000000 15 C 2.889162 3.887495 2.560155 3.666038 0.000000 16 H 3.660167 4.438234 2.503918 4.407173 1.092579 17 C 3.402715 4.277933 3.665957 2.560195 1.410102 18 H 4.423826 5.078320 4.407158 2.503938 2.234360 19 C 3.325888 4.571337 4.455266 2.952950 2.330075 20 O 4.173826 5.339312 5.596053 3.106474 3.538906 21 C 2.416245 3.967831 2.952837 4.455459 1.488184 22 O 2.693166 4.298456 3.106459 5.596288 2.503301 23 O 2.757928 4.388709 4.103196 4.103393 2.360337 16 17 18 19 20 16 H 0.000000 17 C 2.234386 0.000000 18 H 2.693915 1.092578 0.000000 19 C 3.346010 1.488208 2.248238 0.000000 20 O 4.533170 2.503292 2.931742 1.220533 0.000000 21 C 2.248198 2.330075 3.345964 2.279636 3.406724 22 O 2.931723 3.538915 4.533124 3.406701 4.437544 23 O 3.342136 2.360347 3.342123 1.409619 2.233959 21 22 23 21 C 0.000000 22 O 1.220535 0.000000 23 O 1.409633 2.233934 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 2.306693 -0.698109 -0.663599 2 6 0 1.370804 -1.355421 0.134120 3 6 0 1.370486 1.355582 0.134379 4 6 0 2.306553 0.698653 -0.663438 5 1 0 2.915151 -1.254262 -1.391159 6 1 0 2.914909 1.255090 -1.390864 7 6 0 0.965961 -0.761138 1.438850 8 1 0 -0.044750 -1.146213 1.744783 9 1 0 1.693004 -1.130650 2.215459 10 6 0 0.965743 0.760944 1.438982 11 1 0 -0.045105 1.145678 1.744895 12 1 0 1.692634 1.130529 2.215697 13 1 0 1.211523 2.441401 0.031032 14 1 0 1.212075 -2.441252 0.030534 15 6 0 -0.292130 0.705112 -1.099774 16 1 0 0.066029 1.347112 -1.908035 17 6 0 -0.291999 -0.704990 -1.099844 18 1 0 0.066193 -1.346803 -1.908239 19 6 0 -1.424972 -1.139892 -0.238452 20 8 0 -1.885699 -2.218915 0.097914 21 6 0 -1.425204 1.139744 -0.238419 22 8 0 -1.886214 2.218629 0.098007 23 8 0 -2.077245 -0.000156 0.273963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200843 0.8808556 0.6754141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5601813353 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000229 0.000004 -0.000182 Ang= -0.03 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) = -0.504198495243E-01 A.U. after 9 cycles NFock= 8 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000607 0.000000131 0.000008517 2 6 0.000002184 -0.000005891 -0.000008720 3 6 0.000000697 -0.000000278 0.000000984 4 6 0.000001076 0.000004487 0.000000019 5 1 0.000000297 -0.000000183 -0.000000559 6 1 -0.000000118 -0.000000448 -0.000000661 7 6 -0.000002912 -0.000001420 0.000001099 8 1 0.000000983 0.000000519 -0.000001571 9 1 -0.000000651 -0.000000280 -0.000000518 10 6 0.000000380 0.000000181 -0.000001412 11 1 -0.000000517 0.000000352 0.000000845 12 1 0.000000188 -0.000000077 -0.000000015 13 1 -0.000001227 -0.000000227 0.000000286 14 1 -0.000000394 -0.000000905 0.000000983 15 6 -0.000003629 -0.000013902 -0.000001566 16 1 -0.000000558 0.000002010 -0.000002180 17 6 0.000008416 0.000012722 0.000003169 18 1 -0.000001946 0.000001906 0.000002076 19 6 -0.000010918 -0.000000363 -0.000014294 20 8 0.000001582 0.000002893 0.000002407 21 6 0.000003057 -0.000000462 0.000006476 22 8 -0.000004140 -0.000002086 -0.000002871 23 8 0.000007544 0.000001321 0.000007504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014294 RMS 0.000004247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008482 RMS 0.000001810 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 6 7 10 13 14 15 17 19 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07476 0.00176 0.00410 0.00776 0.01001 Eigenvalues --- 0.01190 0.01231 0.01451 0.01814 0.02059 Eigenvalues --- 0.02505 0.02673 0.02773 0.03095 0.03223 Eigenvalues --- 0.03302 0.03571 0.03723 0.03959 0.03987 Eigenvalues --- 0.04310 0.04552 0.04670 0.05216 0.06500 Eigenvalues --- 0.06825 0.07017 0.07107 0.08152 0.08236 Eigenvalues --- 0.08853 0.09975 0.10162 0.10639 0.11333 Eigenvalues --- 0.12983 0.13384 0.15654 0.17078 0.28394 Eigenvalues --- 0.29480 0.30800 0.31839 0.32162 0.32298 Eigenvalues --- 0.32631 0.32743 0.33469 0.35094 0.35982 Eigenvalues --- 0.36487 0.36596 0.36757 0.39353 0.41096 Eigenvalues --- 0.41715 0.46356 0.50887 0.57015 0.67574 Eigenvalues --- 0.90735 1.14486 1.16835 Eigenvectors required to have negative eigenvalues: R6 R10 R1 D69 D67 1 -0.58429 -0.55042 0.16431 -0.13426 0.13359 D4 D1 R7 D30 D82 1 -0.13084 -0.12826 0.11797 0.11531 0.11456 RFO step: Lambda0=5.848876938D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 -0.00001 0.00000 -0.00001 -0.00001 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63949 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00001 0.00001 2.81525 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10146 0.00000 0.00000 -0.00003 -0.00003 4.10143 R7 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R8 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10142 0.00000 0.00000 0.00003 0.00003 4.10144 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66471 0.00001 0.00000 0.00001 0.00001 2.66472 R19 2.81226 0.00000 0.00000 0.00001 0.00001 2.81228 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.81231 -0.00001 0.00000 -0.00005 -0.00005 2.81226 R22 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66379 0.00001 0.00000 0.00004 0.00004 2.66383 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10779 A3 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A4 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A5 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A6 1.61850 0.00000 0.00000 0.00002 0.00002 1.61851 A7 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A8 1.74181 0.00000 0.00000 0.00002 0.00002 1.74183 A9 1.70264 0.00000 0.00000 0.00000 0.00000 1.70264 A10 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08906 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A13 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A14 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A15 1.70262 0.00000 0.00000 0.00001 0.00001 1.70264 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A19 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92415 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A26 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.87300 0.00000 0.00000 -0.00001 -0.00001 1.87299 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A31 1.56423 0.00000 0.00000 0.00001 0.00001 1.56424 A32 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A33 1.73818 0.00000 0.00000 -0.00001 -0.00001 1.73816 A34 2.19880 0.00000 0.00000 -0.00004 -0.00004 2.19877 A35 2.10152 0.00000 0.00000 0.00005 0.00005 2.10157 A36 1.86728 0.00000 0.00000 -0.00002 -0.00002 1.86725 A37 1.87520 0.00000 0.00000 -0.00004 -0.00004 1.87516 A38 1.56425 0.00000 0.00000 -0.00002 -0.00002 1.56423 A39 1.73817 0.00000 0.00000 -0.00003 -0.00003 1.73814 A40 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A41 1.86725 0.00000 0.00000 0.00002 0.00002 1.86727 A42 2.10155 0.00000 0.00000 0.00001 0.00001 2.10155 A43 2.35356 0.00000 0.00000 0.00002 0.00002 2.35358 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90329 A45 2.02634 0.00000 0.00000 -0.00003 -0.00003 2.02631 A46 2.35361 -0.00001 0.00000 -0.00006 -0.00006 2.35355 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.02628 0.00001 0.00000 0.00005 0.00005 2.02633 A49 1.88352 0.00000 0.00000 -0.00002 -0.00002 1.88351 D1 -0.59963 0.00000 0.00000 -0.00004 -0.00004 -0.59967 D2 2.94904 0.00000 0.00000 0.00001 0.00001 2.94905 D3 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D4 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D5 -0.02346 0.00000 0.00000 0.00003 0.00003 -0.02343 D6 -1.77608 0.00000 0.00000 0.00002 0.00002 -1.77606 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00001 D8 -2.97317 0.00000 0.00000 0.00005 0.00005 -2.97312 D9 2.97310 0.00000 0.00000 0.00004 0.00004 2.97314 D10 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D11 2.73732 0.00000 0.00000 -0.00006 -0.00006 2.73725 D12 -1.53273 0.00000 0.00000 -0.00005 -0.00005 -1.53279 D13 0.57386 0.00000 0.00000 -0.00005 -0.00005 0.57381 D14 -0.79318 0.00000 0.00000 -0.00010 -0.00010 -0.79328 D15 1.21996 0.00000 0.00000 -0.00009 -0.00009 1.21987 D16 -2.95663 0.00000 0.00000 -0.00009 -0.00009 -2.95672 D17 1.01171 0.00000 0.00000 -0.00009 -0.00009 1.01162 D18 3.02484 0.00000 0.00000 -0.00009 -0.00009 3.02476 D19 -1.15175 0.00000 0.00000 -0.00008 -0.00008 -1.15183 D20 -1.03610 0.00000 0.00000 -0.00008 -0.00008 -1.03618 D21 1.19552 0.00000 0.00000 -0.00008 -0.00008 1.19544 D22 -2.97906 0.00000 0.00000 -0.00008 -0.00008 -2.97914 D23 1.07167 0.00000 0.00000 -0.00008 -0.00008 1.07160 D24 -2.97990 0.00000 0.00000 -0.00007 -0.00007 -2.97997 D25 -0.87129 0.00000 0.00000 -0.00008 -0.00008 -0.87136 D26 3.13105 0.00000 0.00000 -0.00008 -0.00008 3.13097 D27 -0.92052 0.00000 0.00000 -0.00008 -0.00008 -0.92060 D28 1.18809 0.00000 0.00000 -0.00008 -0.00008 1.18801 D29 0.59969 0.00000 0.00000 0.00000 0.00000 0.59968 D30 -2.71104 0.00000 0.00000 0.00001 0.00001 -2.71103 D31 -2.94902 0.00000 0.00000 -0.00002 -0.00002 -2.94904 D32 0.02343 0.00000 0.00000 0.00000 0.00000 0.02343 D33 -1.19641 0.00000 0.00000 0.00000 0.00000 -1.19642 D34 1.77604 0.00000 0.00000 0.00001 0.00001 1.77606 D35 -0.57380 0.00000 0.00000 -0.00008 -0.00008 -0.57388 D36 -2.73724 0.00000 0.00000 -0.00009 -0.00009 -2.73733 D37 1.53279 0.00000 0.00000 -0.00009 -0.00009 1.53271 D38 2.95672 0.00000 0.00000 -0.00006 -0.00006 2.95666 D39 0.79328 0.00000 0.00000 -0.00008 -0.00008 0.79321 D40 -1.21986 0.00000 0.00000 -0.00007 -0.00007 -1.21994 D41 1.15185 0.00000 0.00000 -0.00008 -0.00008 1.15177 D42 -1.01159 0.00000 0.00000 -0.00009 -0.00009 -1.01168 D43 -3.02474 0.00000 0.00000 -0.00009 -0.00009 -3.02483 D44 -1.19543 0.00000 0.00000 -0.00006 -0.00006 -1.19548 D45 1.03622 0.00000 0.00000 -0.00009 -0.00009 1.03613 D46 2.97918 0.00000 0.00000 -0.00011 -0.00011 2.97907 D47 2.97998 0.00000 0.00000 -0.00004 -0.00004 2.97994 D48 -1.07156 0.00000 0.00000 -0.00007 -0.00007 -1.07164 D49 0.87140 0.00000 0.00000 -0.00009 -0.00009 0.87131 D50 0.92062 0.00000 0.00000 -0.00006 -0.00006 0.92056 D51 -3.13093 0.00000 0.00000 -0.00009 -0.00009 -3.13102 D52 -1.18796 0.00000 0.00000 -0.00011 -0.00011 -1.18807 D53 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00005 D54 2.16547 0.00000 0.00000 0.00012 0.00012 2.16559 D55 -2.08844 0.00000 0.00000 0.00012 0.00012 -2.08833 D56 -2.16561 0.00000 0.00000 0.00012 0.00012 -2.16549 D57 -0.00009 0.00000 0.00000 0.00014 0.00014 0.00005 D58 2.02919 0.00000 0.00000 0.00014 0.00014 2.02932 D59 2.08833 0.00000 0.00000 0.00011 0.00011 2.08843 D60 -2.02933 0.00000 0.00000 0.00012 0.00012 -2.02921 D61 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D62 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D63 -1.79227 0.00000 0.00000 0.00015 0.00015 -1.79213 D64 1.85302 0.00000 0.00000 0.00005 0.00005 1.85307 D65 1.79208 0.00000 0.00000 0.00011 0.00011 1.79219 D66 -0.00012 0.00000 0.00000 0.00016 0.00016 0.00004 D67 -2.63802 0.00000 0.00000 0.00007 0.00007 -2.63795 D68 -1.85314 0.00000 0.00000 0.00011 0.00011 -1.85303 D69 2.63784 0.00000 0.00000 0.00016 0.00016 2.63800 D70 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D71 1.20534 0.00000 0.00000 -0.00010 -0.00010 1.20523 D72 -1.93918 0.00000 0.00000 -0.00007 -0.00007 -1.93925 D73 -0.45703 0.00000 0.00000 -0.00011 -0.00011 -0.45714 D74 2.68164 0.00000 0.00000 -0.00008 -0.00008 2.68156 D75 -3.12870 0.00000 0.00000 -0.00008 -0.00008 -3.12878 D76 0.00996 0.00000 0.00000 -0.00004 -0.00004 0.00992 D77 -1.20521 0.00000 0.00000 -0.00010 -0.00010 -1.20531 D78 1.93934 0.00000 0.00000 -0.00011 -0.00011 1.93923 D79 3.12877 0.00000 0.00000 -0.00006 -0.00006 3.12871 D80 -0.00987 0.00000 0.00000 -0.00006 -0.00006 -0.00994 D81 0.45718 0.00000 0.00000 -0.00015 -0.00015 0.45703 D82 -2.68146 0.00000 0.00000 -0.00015 -0.00015 -2.68161 D83 0.01611 0.00000 0.00000 0.00003 0.00003 0.01614 D84 -3.12316 0.00000 0.00000 0.00003 0.00003 -3.12313 D85 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D86 3.12314 0.00000 0.00000 0.00003 0.00003 3.12318 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000403 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-2.228171D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1704 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,21) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,20) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7677 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3952 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6953 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.482 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7331 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.858 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.7986 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5542 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6953 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4824 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7345 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8569 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.8001 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5531 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3949 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7679 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2469 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.315 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5173 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2846 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0254 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1564 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5178 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.2452 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.315 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0254 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1563 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.2859 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.6239 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.4372 -DE/DX = 0.0 ! ! A33 A(3,15,21) 99.5903 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9822 -DE/DX = 0.0 ! ! A35 A(16,15,21) 120.408 -DE/DX = 0.0 ! ! A36 A(17,15,21) 106.987 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.4411 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6248 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.59 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9795 -DE/DX = 0.0 ! ! A41 A(15,17,19) 106.9857 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.4097 -DE/DX = 0.0 ! ! A43 A(17,19,20) 134.8489 -DE/DX = 0.0 ! ! A44 A(17,19,23) 109.0504 -DE/DX = 0.0 ! ! A45 A(20,19,23) 116.1005 -DE/DX = 0.0 ! ! A46 A(15,21,22) 134.8522 -DE/DX = 0.0 ! ! A47 A(15,21,23) 109.0503 -DE/DX = 0.0 ! ! A48 A(22,21,23) 116.0973 -DE/DX = 0.0 ! ! A49 A(19,23,21) 107.918 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3563 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.9677 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5502 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.3316 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3443 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7618 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0034 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3501 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3462 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.8366 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.8191 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.8797 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.4458 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8984 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4027 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9665 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.3108 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -65.9904 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.364 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.4981 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -170.6874 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.4023 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7356 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -49.9211 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.3961 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.7417 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 68.0727 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3597 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.3312 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9666 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3425 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5495 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.7597 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.8765 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.8324 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.8227 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.4078 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4519 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.8931 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9962 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9597 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.3046 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4929 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3708 -DE/DX = 0.0 ! ! D46 D(4,3,15,21) 170.6945 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7402 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3961 -DE/DX = 0.0 ! ! D49 D(10,3,15,21) 49.9277 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7475 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.3888 -DE/DX = 0.0 ! ! D52 D(13,3,15,21) -68.0651 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0031 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.0723 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6589 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.0803 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0049 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2639 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6524 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2723 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0034 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0039 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.6897 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 106.1702 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6788 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.007 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -151.1472 -DE/DX = 0.0 ! ! D68 D(21,15,17,2) -106.1771 -DE/DX = 0.0 ! ! D69 D(21,15,17,18) 151.1371 -DE/DX = 0.0 ! ! D70 D(21,15,17,19) -0.0031 -DE/DX = 0.0 ! ! D71 D(3,15,21,22) 69.0608 -DE/DX = 0.0 ! ! D72 D(3,15,21,23) -111.107 -DE/DX = 0.0 ! ! D73 D(16,15,21,22) -26.1858 -DE/DX = 0.0 ! ! D74 D(16,15,21,23) 153.6464 -DE/DX = 0.0 ! ! D75 D(17,15,21,22) -179.2614 -DE/DX = 0.0 ! ! D76 D(17,15,21,23) 0.5709 -DE/DX = 0.0 ! ! D77 D(2,17,19,20) -69.0533 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 111.1159 -DE/DX = 0.0 ! ! D79 D(15,17,19,20) 179.2651 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -0.5657 -DE/DX = 0.0 ! ! D81 D(18,17,19,20) 26.1947 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -153.6362 -DE/DX = 0.0 ! ! D83 D(17,19,23,21) 0.9228 -DE/DX = 0.0 ! ! D84 D(20,19,23,21) -178.9437 -DE/DX = 0.0 ! ! D85 D(15,21,23,19) -0.9247 -DE/DX = 0.0 ! ! D86 D(22,21,23,19) 178.9429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248320 0.695211 -0.726028 2 6 0 -1.324530 1.352282 0.085866 3 6 0 -1.367622 -1.357950 0.134087 4 6 0 -2.270547 -0.701152 -0.701156 5 1 0 -2.827369 1.247454 -1.480085 6 1 0 -2.867309 -1.261183 -1.435398 7 6 0 -0.965623 0.775541 1.411742 8 1 0 0.042242 1.150376 1.739034 9 1 0 -1.707933 1.170303 2.161003 10 6 0 -0.989778 -0.746109 1.438803 11 1 0 0.005902 -1.140867 1.779695 12 1 0 -1.743770 -1.090234 2.201248 13 1 0 -1.223256 -2.447799 0.054461 14 1 0 -1.145624 2.433464 -0.032419 15 6 0 0.338809 -0.755826 -1.064276 16 1 0 -0.007011 -1.406740 -1.870779 17 6 0 0.361256 0.653876 -1.089292 18 1 0 0.035961 1.286407 -1.918638 19 6 0 1.476701 1.086697 -0.204300 20 8 0 1.945130 2.164365 0.125713 21 6 0 1.440435 -1.192293 -0.163938 22 8 0 1.874598 -2.271923 0.204313 23 8 0 2.096169 -0.053542 0.346282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 C 2.393930 2.711003 0.000000 4 C 1.396762 2.393939 1.394377 0.000000 5 H 1.099486 2.172951 3.394782 2.171139 0.000000 6 H 2.171136 3.394791 2.172949 1.099486 2.509353 7 C 2.494359 1.489762 2.519085 2.889254 3.471521 8 H 3.395642 2.154482 3.294734 3.838187 4.313562 9 H 2.975345 2.118090 3.258261 3.465665 3.810067 10 C 2.889261 2.519075 1.489765 2.494357 3.983835 11 H 3.838144 3.294676 2.154465 3.395614 4.935348 12 H 3.465737 3.258295 2.118092 2.975371 4.493460 13 H 3.396827 3.801560 1.102249 2.172223 4.310789 14 H 2.172223 1.102249 3.801556 3.396834 2.516073 15 C 2.985491 2.921239 2.170377 2.635068 3.769709 16 H 3.279043 3.629947 2.423454 2.643760 3.892532 17 C 2.635063 2.170401 2.921151 2.985488 3.266861 18 H 2.643818 2.423492 3.629925 3.279121 2.896981 19 C 3.781699 2.828714 3.765764 4.181524 4.492047 20 O 4.524257 3.369235 4.835401 5.163994 5.118208 21 C 4.181571 3.765939 2.828683 3.781694 5.089082 22 O 5.164094 4.835628 3.369312 4.524314 6.109967 23 O 4.537077 3.707471 3.707339 4.537041 5.410123 6 7 8 9 10 6 H 0.000000 7 C 3.983824 0.000000 8 H 4.935395 1.124017 0.000000 9 H 4.493370 1.126167 1.800435 0.000000 10 C 3.471520 1.522082 2.179876 2.170243 0.000000 11 H 4.313541 2.179878 2.291892 2.902435 1.124019 12 H 3.810086 2.170242 2.902381 2.261179 1.126166 13 H 2.516078 3.506923 4.169669 4.214629 2.206052 14 H 4.310796 2.206062 2.489053 2.592849 3.506917 15 C 3.266850 3.190187 3.402955 4.278031 2.833839 16 H 2.896903 4.056628 4.424028 5.078342 3.515053 17 C 3.769731 2.833828 2.889240 3.887500 3.190065 18 H 3.892648 3.515052 3.660206 4.438256 4.056559 19 C 5.089063 2.945056 2.416252 3.967813 3.484607 20 O 6.109911 3.472059 2.692947 4.298306 4.336906 21 C 4.491994 3.484861 3.326311 4.571589 2.945130 22 O 5.118195 4.337254 4.174329 5.339670 3.472279 23 O 5.410073 3.346215 2.758223 4.388873 3.346091 11 12 13 14 15 11 H 0.000000 12 H 1.800451 0.000000 13 H 2.489044 2.592801 0.000000 14 H 4.169605 4.214676 4.882654 0.000000 15 C 2.889162 3.887495 2.560155 3.666038 0.000000 16 H 3.660167 4.438234 2.503918 4.407173 1.092579 17 C 3.402715 4.277933 3.665957 2.560195 1.410102 18 H 4.423826 5.078320 4.407158 2.503938 2.234360 19 C 3.325888 4.571337 4.455266 2.952950 2.330075 20 O 4.173826 5.339312 5.596053 3.106474 3.538906 21 C 2.416245 3.967831 2.952837 4.455459 1.488184 22 O 2.693166 4.298456 3.106459 5.596288 2.503301 23 O 2.757928 4.388709 4.103196 4.103393 2.360337 16 17 18 19 20 16 H 0.000000 17 C 2.234386 0.000000 18 H 2.693915 1.092578 0.000000 19 C 3.346010 1.488208 2.248238 0.000000 20 O 4.533170 2.503292 2.931742 1.220533 0.000000 21 C 2.248198 2.330075 3.345964 2.279636 3.406724 22 O 2.931723 3.538915 4.533124 3.406701 4.437544 23 O 3.342136 2.360347 3.342123 1.409619 2.233959 21 22 23 21 C 0.000000 22 O 1.220535 0.000000 23 O 1.409633 2.233934 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 2.306693 -0.698109 -0.663599 2 6 0 1.370804 -1.355421 0.134120 3 6 0 1.370486 1.355582 0.134379 4 6 0 2.306553 0.698653 -0.663438 5 1 0 2.915151 -1.254262 -1.391159 6 1 0 2.914909 1.255090 -1.390864 7 6 0 0.965961 -0.761138 1.438850 8 1 0 -0.044750 -1.146213 1.744783 9 1 0 1.693004 -1.130650 2.215459 10 6 0 0.965743 0.760944 1.438982 11 1 0 -0.045105 1.145678 1.744895 12 1 0 1.692634 1.130529 2.215697 13 1 0 1.211523 2.441401 0.031032 14 1 0 1.212075 -2.441252 0.030534 15 6 0 -0.292130 0.705112 -1.099774 16 1 0 0.066029 1.347112 -1.908035 17 6 0 -0.291999 -0.704990 -1.099844 18 1 0 0.066193 -1.346803 -1.908239 19 6 0 -1.424972 -1.139892 -0.238452 20 8 0 -1.885699 -2.218915 0.097914 21 6 0 -1.425204 1.139744 -0.238419 22 8 0 -1.886214 2.218629 0.098007 23 8 0 -2.077245 -0.000156 0.273963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200843 0.8808556 0.6754141 ********************************************************************** 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 -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148965 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080708 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080714 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148969 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897102 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861886 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829380 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205186 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829381 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 3.677299 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263261 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677298 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263254 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264538 Mulliken charges: 1 1 C -0.148965 2 C -0.080708 3 C -0.080714 4 C -0.148969 5 H 0.140078 6 H 0.140077 7 C -0.151513 8 H 0.107497 9 H 0.102898 10 C -0.151513 11 H 0.107493 12 H 0.102901 13 H 0.138112 14 H 0.138114 15 C -0.205193 16 H 0.170620 17 C -0.205186 18 H 0.170619 19 C 0.322701 20 O -0.263261 21 C 0.322702 22 O -0.263254 23 O -0.264538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008887 2 C 0.057406 3 C 0.057398 4 C -0.008892 7 C 0.058882 10 C 0.058881 15 C -0.034572 17 C -0.034567 19 C 0.322701 20 O -0.263261 21 C 0.322702 22 O -0.263254 23 O -0.264538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= 0.0005 Z= -1.7787 Tot= 5.5640 N-N= 4.705601813353D+02 E-N=-8.432718151592D+02 KE=-4.715048701575D+01 1|1| IMPERIAL COLLEGE-CHWS-122|FTS|RAM1|ZDO|C10H10O3|DA1111|20-Mar-201 4|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||Title Card Required||0,1|C,-2.2483202581,0.6952113212,-0.726028218|C,-1.324529773 8,1.3522815885,0.0858664502|C,-1.3676220021,-1.3579503939,0.1340869723 |C,-2.2705470059,-0.7011524214,-0.7011562742|H,-2.8273685272,1.2474538 213,-1.480085106|H,-2.8673086618,-1.2611828926,-1.4353978877|C,-0.9656 232314,0.7755407043,1.4117418662|H,0.042242023,1.1503763678,1.73903377 59|H,-1.7079327363,1.1703029859,2.161002835|C,-0.9897777256,-0.7461092 737,1.4388029721|H,0.005901754,-1.140866505,1.7796954249|H,-1.74377032 39,-1.0902339831,2.2012481609|H,-1.2232560632,-2.4477994949,0.05446060 89|H,-1.1456239134,2.4334637831,-0.0324188385|C,0.338809043,-0.7558255 133,-1.0642761177|H,-0.0070110609,-1.4067400138,-1.8707793924|C,0.3612 558055,0.6538762589,-1.0892919661|H,0.0359607938,1.2864070004,-1.91863 84455|C,1.4767010105,1.0866973262,-0.2042997662|O,1.9451304017,2.16436 48407,0.1257126095|C,1.4404351015,-1.1922929994,-0.1639379239|O,1.8745 975661,-2.2719226922,0.2043128441|O,2.0961694345,-0.053541945,0.346281 7362||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0504198|RMSD=6.916e-009 |RMSF=4.247e-006|Dipole=-2.0536856,0.0192787,-0.7575488|PG=C01 [X(C10H 10O3)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:30:32 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.2483202581,0.6952113212,-0.726028218 C,0,-1.3245297738,1.3522815885,0.0858664502 C,0,-1.3676220021,-1.3579503939,0.1340869723 C,0,-2.2705470059,-0.7011524214,-0.7011562742 H,0,-2.8273685272,1.2474538213,-1.480085106 H,0,-2.8673086618,-1.2611828926,-1.4353978877 C,0,-0.9656232314,0.7755407043,1.4117418662 H,0,0.042242023,1.1503763678,1.7390337759 H,0,-1.7079327363,1.1703029859,2.161002835 C,0,-0.9897777256,-0.7461092737,1.4388029721 H,0,0.005901754,-1.140866505,1.7796954249 H,0,-1.7437703239,-1.0902339831,2.2012481609 H,0,-1.2232560632,-2.4477994949,0.0544606089 H,0,-1.1456239134,2.4334637831,-0.0324188385 C,0,0.338809043,-0.7558255133,-1.0642761177 H,0,-0.0070110609,-1.4067400138,-1.8707793924 C,0,0.3612558055,0.6538762589,-1.0892919661 H,0,0.0359607938,1.2864070004,-1.9186384455 C,0,1.4767010105,1.0866973262,-0.2042997662 O,0,1.9451304017,2.1643648407,0.1257126095 C,0,1.4404351015,-1.1922929994,-0.1639379239 O,0,1.8745975661,-2.2719226922,0.2043128441 O,0,2.0961694345,-0.053541945,0.3462817362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3968 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0995 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4898 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1022 calculate D2E/DX2 analytically ! ! R6 R(2,17) 2.1704 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3944 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4898 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1022 calculate D2E/DX2 analytically ! ! R10 R(3,15) 2.1704 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0995 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.124 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.124 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,21) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,20) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.1165 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7677 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.3952 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 119.6953 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 120.482 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 92.7331 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 115.858 calculate D2E/DX2 analytically ! ! A8 A(7,2,17) 99.7986 calculate D2E/DX2 analytically ! ! A9 A(14,2,17) 97.5542 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 119.6953 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 120.4824 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 92.7345 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 115.8569 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 99.8001 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 97.5531 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.1162 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.3949 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 120.7679 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 110.2469 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.315 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 113.5173 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.2846 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.0254 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 109.1564 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 113.5178 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 110.2452 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 107.315 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.0254 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 109.1563 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.2859 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 89.6239 calculate D2E/DX2 analytically ! ! A32 A(3,15,17) 107.4372 calculate D2E/DX2 analytically ! ! A33 A(3,15,21) 99.5903 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.9822 calculate D2E/DX2 analytically ! ! A35 A(16,15,21) 120.408 calculate D2E/DX2 analytically ! ! A36 A(17,15,21) 106.987 calculate D2E/DX2 analytically ! ! A37 A(2,17,15) 107.4411 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 89.6248 calculate D2E/DX2 analytically ! ! A39 A(2,17,19) 99.59 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9795 calculate D2E/DX2 analytically ! ! A41 A(15,17,19) 106.9857 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 120.4097 calculate D2E/DX2 analytically ! ! A43 A(17,19,20) 134.8489 calculate D2E/DX2 analytically ! ! A44 A(17,19,23) 109.0504 calculate D2E/DX2 analytically ! ! A45 A(20,19,23) 116.1005 calculate D2E/DX2 analytically ! ! A46 A(15,21,22) 134.8522 calculate D2E/DX2 analytically ! ! A47 A(15,21,23) 109.0503 calculate D2E/DX2 analytically ! ! A48 A(22,21,23) 116.0973 calculate D2E/DX2 analytically ! ! A49 A(19,23,21) 107.918 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -34.3563 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 168.9677 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 68.5502 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 155.3316 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -1.3443 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) -101.7618 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0034 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -170.3501 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 170.3462 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0005 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 156.8366 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -87.8191 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 32.8797 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -45.4458 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 69.8984 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) -169.4027 calculate D2E/DX2 analytically ! ! D17 D(17,2,7,8) 57.9665 calculate D2E/DX2 analytically ! ! D18 D(17,2,7,9) 173.3108 calculate D2E/DX2 analytically ! ! D19 D(17,2,7,10) -65.9904 calculate D2E/DX2 analytically ! ! D20 D(1,2,17,15) -59.364 calculate D2E/DX2 analytically ! ! D21 D(1,2,17,18) 68.4981 calculate D2E/DX2 analytically ! ! D22 D(1,2,17,19) -170.6874 calculate D2E/DX2 analytically ! ! D23 D(7,2,17,15) 61.4023 calculate D2E/DX2 analytically ! ! D24 D(7,2,17,18) -170.7356 calculate D2E/DX2 analytically ! ! D25 D(7,2,17,19) -49.9211 calculate D2E/DX2 analytically ! ! D26 D(14,2,17,15) 179.3961 calculate D2E/DX2 analytically ! ! D27 D(14,2,17,18) -52.7417 calculate D2E/DX2 analytically ! ! D28 D(14,2,17,19) 68.0727 calculate D2E/DX2 analytically ! ! D29 D(10,3,4,1) 34.3597 calculate D2E/DX2 analytically ! ! D30 D(10,3,4,6) -155.3312 calculate D2E/DX2 analytically ! ! D31 D(13,3,4,1) -168.9666 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,6) 1.3425 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,1) -68.5495 calculate D2E/DX2 analytically ! ! D34 D(15,3,4,6) 101.7597 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,7) -32.8765 calculate D2E/DX2 analytically ! ! D36 D(4,3,10,11) -156.8324 calculate D2E/DX2 analytically ! ! D37 D(4,3,10,12) 87.8227 calculate D2E/DX2 analytically ! ! D38 D(13,3,10,7) 169.4078 calculate D2E/DX2 analytically ! ! D39 D(13,3,10,11) 45.4519 calculate D2E/DX2 analytically ! ! D40 D(13,3,10,12) -69.8931 calculate D2E/DX2 analytically ! ! D41 D(15,3,10,7) 65.9962 calculate D2E/DX2 analytically ! ! D42 D(15,3,10,11) -57.9597 calculate D2E/DX2 analytically ! ! D43 D(15,3,10,12) -173.3046 calculate D2E/DX2 analytically ! ! D44 D(4,3,15,16) -68.4929 calculate D2E/DX2 analytically ! ! D45 D(4,3,15,17) 59.3708 calculate D2E/DX2 analytically ! ! D46 D(4,3,15,21) 170.6945 calculate D2E/DX2 analytically ! ! D47 D(10,3,15,16) 170.7402 calculate D2E/DX2 analytically ! ! D48 D(10,3,15,17) -61.3961 calculate D2E/DX2 analytically ! ! D49 D(10,3,15,21) 49.9277 calculate D2E/DX2 analytically ! ! D50 D(13,3,15,16) 52.7475 calculate D2E/DX2 analytically ! ! D51 D(13,3,15,17) -179.3888 calculate D2E/DX2 analytically ! ! D52 D(13,3,15,21) -68.0651 calculate D2E/DX2 analytically ! ! D53 D(2,7,10,3) -0.0031 calculate D2E/DX2 analytically ! ! D54 D(2,7,10,11) 124.0723 calculate D2E/DX2 analytically ! ! D55 D(2,7,10,12) -119.6589 calculate D2E/DX2 analytically ! ! D56 D(8,7,10,3) -124.0803 calculate D2E/DX2 analytically ! ! D57 D(8,7,10,11) -0.0049 calculate D2E/DX2 analytically ! ! D58 D(8,7,10,12) 116.2639 calculate D2E/DX2 analytically ! ! D59 D(9,7,10,3) 119.6524 calculate D2E/DX2 analytically ! ! D60 D(9,7,10,11) -116.2723 calculate D2E/DX2 analytically ! ! D61 D(9,7,10,12) -0.0034 calculate D2E/DX2 analytically ! ! D62 D(3,15,17,2) -0.0039 calculate D2E/DX2 analytically ! ! D63 D(3,15,17,18) -102.6897 calculate D2E/DX2 analytically ! ! D64 D(3,15,17,19) 106.1702 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,2) 102.6788 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -0.007 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,19) -151.1472 calculate D2E/DX2 analytically ! ! D68 D(21,15,17,2) -106.1771 calculate D2E/DX2 analytically ! ! D69 D(21,15,17,18) 151.1371 calculate D2E/DX2 analytically ! ! D70 D(21,15,17,19) -0.0031 calculate D2E/DX2 analytically ! ! D71 D(3,15,21,22) 69.0608 calculate D2E/DX2 analytically ! ! D72 D(3,15,21,23) -111.107 calculate D2E/DX2 analytically ! ! D73 D(16,15,21,22) -26.1858 calculate D2E/DX2 analytically ! ! D74 D(16,15,21,23) 153.6464 calculate D2E/DX2 analytically ! ! D75 D(17,15,21,22) -179.2614 calculate D2E/DX2 analytically ! ! D76 D(17,15,21,23) 0.5709 calculate D2E/DX2 analytically ! ! D77 D(2,17,19,20) -69.0533 calculate D2E/DX2 analytically ! ! D78 D(2,17,19,23) 111.1159 calculate D2E/DX2 analytically ! ! D79 D(15,17,19,20) 179.2651 calculate D2E/DX2 analytically ! ! D80 D(15,17,19,23) -0.5657 calculate D2E/DX2 analytically ! ! D81 D(18,17,19,20) 26.1947 calculate D2E/DX2 analytically ! ! D82 D(18,17,19,23) -153.6362 calculate D2E/DX2 analytically ! ! D83 D(17,19,23,21) 0.9228 calculate D2E/DX2 analytically ! ! D84 D(20,19,23,21) -178.9437 calculate D2E/DX2 analytically ! ! D85 D(15,21,23,19) -0.9247 calculate D2E/DX2 analytically ! ! D86 D(22,21,23,19) 178.9429 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.248320 0.695211 -0.726028 2 6 0 -1.324530 1.352282 0.085866 3 6 0 -1.367622 -1.357950 0.134087 4 6 0 -2.270547 -0.701152 -0.701156 5 1 0 -2.827369 1.247454 -1.480085 6 1 0 -2.867309 -1.261183 -1.435398 7 6 0 -0.965623 0.775541 1.411742 8 1 0 0.042242 1.150376 1.739034 9 1 0 -1.707933 1.170303 2.161003 10 6 0 -0.989778 -0.746109 1.438803 11 1 0 0.005902 -1.140867 1.779695 12 1 0 -1.743770 -1.090234 2.201248 13 1 0 -1.223256 -2.447799 0.054461 14 1 0 -1.145624 2.433464 -0.032419 15 6 0 0.338809 -0.755826 -1.064276 16 1 0 -0.007011 -1.406740 -1.870779 17 6 0 0.361256 0.653876 -1.089292 18 1 0 0.035961 1.286407 -1.918638 19 6 0 1.476701 1.086697 -0.204300 20 8 0 1.945130 2.164365 0.125713 21 6 0 1.440435 -1.192293 -0.163938 22 8 0 1.874598 -2.271923 0.204313 23 8 0 2.096169 -0.053542 0.346282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394383 0.000000 3 C 2.393930 2.711003 0.000000 4 C 1.396762 2.393939 1.394377 0.000000 5 H 1.099486 2.172951 3.394782 2.171139 0.000000 6 H 2.171136 3.394791 2.172949 1.099486 2.509353 7 C 2.494359 1.489762 2.519085 2.889254 3.471521 8 H 3.395642 2.154482 3.294734 3.838187 4.313562 9 H 2.975345 2.118090 3.258261 3.465665 3.810067 10 C 2.889261 2.519075 1.489765 2.494357 3.983835 11 H 3.838144 3.294676 2.154465 3.395614 4.935348 12 H 3.465737 3.258295 2.118092 2.975371 4.493460 13 H 3.396827 3.801560 1.102249 2.172223 4.310789 14 H 2.172223 1.102249 3.801556 3.396834 2.516073 15 C 2.985491 2.921239 2.170377 2.635068 3.769709 16 H 3.279043 3.629947 2.423454 2.643760 3.892532 17 C 2.635063 2.170401 2.921151 2.985488 3.266861 18 H 2.643818 2.423492 3.629925 3.279121 2.896981 19 C 3.781699 2.828714 3.765764 4.181524 4.492047 20 O 4.524257 3.369235 4.835401 5.163994 5.118208 21 C 4.181571 3.765939 2.828683 3.781694 5.089082 22 O 5.164094 4.835628 3.369312 4.524314 6.109967 23 O 4.537077 3.707471 3.707339 4.537041 5.410123 6 7 8 9 10 6 H 0.000000 7 C 3.983824 0.000000 8 H 4.935395 1.124017 0.000000 9 H 4.493370 1.126167 1.800435 0.000000 10 C 3.471520 1.522082 2.179876 2.170243 0.000000 11 H 4.313541 2.179878 2.291892 2.902435 1.124019 12 H 3.810086 2.170242 2.902381 2.261179 1.126166 13 H 2.516078 3.506923 4.169669 4.214629 2.206052 14 H 4.310796 2.206062 2.489053 2.592849 3.506917 15 C 3.266850 3.190187 3.402955 4.278031 2.833839 16 H 2.896903 4.056628 4.424028 5.078342 3.515053 17 C 3.769731 2.833828 2.889240 3.887500 3.190065 18 H 3.892648 3.515052 3.660206 4.438256 4.056559 19 C 5.089063 2.945056 2.416252 3.967813 3.484607 20 O 6.109911 3.472059 2.692947 4.298306 4.336906 21 C 4.491994 3.484861 3.326311 4.571589 2.945130 22 O 5.118195 4.337254 4.174329 5.339670 3.472279 23 O 5.410073 3.346215 2.758223 4.388873 3.346091 11 12 13 14 15 11 H 0.000000 12 H 1.800451 0.000000 13 H 2.489044 2.592801 0.000000 14 H 4.169605 4.214676 4.882654 0.000000 15 C 2.889162 3.887495 2.560155 3.666038 0.000000 16 H 3.660167 4.438234 2.503918 4.407173 1.092579 17 C 3.402715 4.277933 3.665957 2.560195 1.410102 18 H 4.423826 5.078320 4.407158 2.503938 2.234360 19 C 3.325888 4.571337 4.455266 2.952950 2.330075 20 O 4.173826 5.339312 5.596053 3.106474 3.538906 21 C 2.416245 3.967831 2.952837 4.455459 1.488184 22 O 2.693166 4.298456 3.106459 5.596288 2.503301 23 O 2.757928 4.388709 4.103196 4.103393 2.360337 16 17 18 19 20 16 H 0.000000 17 C 2.234386 0.000000 18 H 2.693915 1.092578 0.000000 19 C 3.346010 1.488208 2.248238 0.000000 20 O 4.533170 2.503292 2.931742 1.220533 0.000000 21 C 2.248198 2.330075 3.345964 2.279636 3.406724 22 O 2.931723 3.538915 4.533124 3.406701 4.437544 23 O 3.342136 2.360347 3.342123 1.409619 2.233959 21 22 23 21 C 0.000000 22 O 1.220535 0.000000 23 O 1.409633 2.233934 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 2.306693 -0.698109 -0.663599 2 6 0 1.370804 -1.355421 0.134120 3 6 0 1.370486 1.355582 0.134379 4 6 0 2.306553 0.698653 -0.663438 5 1 0 2.915151 -1.254262 -1.391159 6 1 0 2.914909 1.255090 -1.390864 7 6 0 0.965961 -0.761138 1.438850 8 1 0 -0.044750 -1.146213 1.744783 9 1 0 1.693004 -1.130650 2.215459 10 6 0 0.965743 0.760944 1.438982 11 1 0 -0.045105 1.145678 1.744895 12 1 0 1.692634 1.130529 2.215697 13 1 0 1.211523 2.441401 0.031032 14 1 0 1.212075 -2.441252 0.030534 15 6 0 -0.292130 0.705112 -1.099774 16 1 0 0.066029 1.347112 -1.908035 17 6 0 -0.291999 -0.704990 -1.099844 18 1 0 0.066193 -1.346803 -1.908239 19 6 0 -1.424972 -1.139892 -0.238452 20 8 0 -1.885699 -2.218915 0.097914 21 6 0 -1.425204 1.139744 -0.238419 22 8 0 -1.886214 2.218629 0.098007 23 8 0 -2.077245 -0.000156 0.273963 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200843 0.8808556 0.6754141 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5601813353 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: "E:\Physical\Part 2 - Diels Alder\exoTSbernyv4.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) = -0.504198495252E-01 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.74D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55556 -1.45667 -1.44457 -1.36912 -1.23238 Alpha occ. eigenvalues -- -1.19013 -1.18108 -0.97165 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64680 -0.63204 -0.59050 -0.58329 -0.57026 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03385 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09315 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15770 Alpha virt. eigenvalues -- 0.15896 0.16387 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.148965 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080708 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080714 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148969 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859923 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.151513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892503 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897102 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.151513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892507 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.861888 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861886 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205193 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829380 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205186 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829381 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 3.677299 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.263261 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.677298 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263254 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264538 Mulliken charges: 1 1 C -0.148965 2 C -0.080708 3 C -0.080714 4 C -0.148969 5 H 0.140078 6 H 0.140077 7 C -0.151513 8 H 0.107497 9 H 0.102898 10 C -0.151513 11 H 0.107493 12 H 0.102901 13 H 0.138112 14 H 0.138114 15 C -0.205193 16 H 0.170620 17 C -0.205186 18 H 0.170619 19 C 0.322701 20 O -0.263261 21 C 0.322702 22 O -0.263254 23 O -0.264538 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008887 2 C 0.057406 3 C 0.057398 4 C -0.008892 7 C 0.058882 10 C 0.058881 15 C -0.034572 17 C -0.034567 19 C 0.322701 20 O -0.263261 21 C 0.322702 22 O -0.263254 23 O -0.264538 APT charges: 1 1 C -0.157083 2 C -0.119433 3 C -0.119434 4 C -0.157092 5 H 0.140653 6 H 0.140652 7 C -0.063175 8 H 0.057115 9 H 0.058141 10 C -0.063175 11 H 0.057109 12 H 0.058143 13 H 0.098363 14 H 0.098366 15 C -0.136093 16 H 0.094452 17 C -0.136040 18 H 0.094439 19 C 1.154986 20 O -0.718154 21 C 1.155014 22 O -0.718162 23 O -0.819610 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016430 2 C -0.021067 3 C -0.021071 4 C -0.016440 7 C 0.052081 10 C 0.052077 15 C -0.041641 17 C -0.041600 19 C 1.154986 20 O -0.718154 21 C 1.155014 22 O -0.718162 23 O -0.819610 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2720 Y= 0.0005 Z= -1.7787 Tot= 5.5640 N-N= 4.705601813353D+02 E-N=-8.432718151327D+02 KE=-4.715048701667D+01 Exact polarizability: 112.809 -0.003 122.737 -7.070 0.001 70.265 Approx polarizability: 87.613 -0.005 117.866 -8.108 0.002 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.2049 -1.5240 -1.2739 -0.0047 0.1959 1.0899 Low frequencies --- 2.1149 60.8598 123.8659 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3336193 16.5295072 8.9836572 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.2049 60.8598 123.8659 Red. masses -- 7.0434 4.4895 7.1640 Frc consts -- 2.7376 0.0098 0.0648 IR Inten -- 96.8937 0.5531 0.0413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 2 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 3 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 6 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 7 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 8 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 9 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 10 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.05 0.04 0.00 11 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 12 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 13 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 14 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 15 6 -0.25 -0.13 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 16 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 0.13 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 18 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 20 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 21 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 22 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 23 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2139 167.4791 218.9227 Red. masses -- 8.3665 14.3972 4.4333 Frc consts -- 0.0955 0.2379 0.1252 IR Inten -- 4.1514 0.3659 0.2169 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.06 0.05 0.00 -0.03 0.08 -0.09 0.07 2 6 0.17 0.00 0.02 0.08 0.00 0.00 0.19 -0.11 0.15 3 6 0.17 0.00 0.02 0.08 0.00 0.00 -0.19 -0.11 -0.15 4 6 0.10 0.00 -0.06 0.05 0.00 -0.03 -0.08 -0.09 -0.07 5 1 0.05 0.00 -0.10 0.03 0.00 -0.05 0.13 -0.09 0.10 6 1 0.04 0.00 -0.10 0.03 0.00 -0.05 -0.13 -0.09 -0.10 7 6 0.24 0.00 0.04 0.10 0.00 0.01 0.14 -0.04 0.10 8 1 0.24 0.01 0.05 0.10 0.00 0.00 0.22 -0.20 0.16 9 1 0.26 -0.01 0.02 0.10 0.00 0.00 0.24 0.18 0.11 10 6 0.24 0.00 0.04 0.10 0.00 0.01 -0.14 -0.04 -0.10 11 1 0.24 -0.01 0.05 0.10 0.00 0.00 -0.22 -0.20 -0.16 12 1 0.26 0.01 0.02 0.10 0.00 0.00 -0.24 0.18 -0.11 13 1 0.18 0.00 0.04 0.08 0.00 0.01 -0.17 -0.10 -0.16 14 1 0.18 0.00 0.04 0.08 0.00 0.01 0.17 -0.10 0.16 15 6 0.03 0.00 0.20 0.01 0.00 0.09 -0.01 0.10 0.00 16 1 0.04 -0.01 0.20 0.05 0.00 0.10 -0.15 0.09 -0.07 17 6 0.03 0.00 0.20 0.01 0.00 0.09 0.01 0.10 0.00 18 1 0.04 0.01 0.20 0.05 0.00 0.10 0.15 0.09 0.07 19 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 0.04 0.07 -0.03 20 8 -0.29 0.01 -0.19 0.14 0.00 0.29 0.04 0.05 -0.08 21 6 -0.11 0.00 0.03 -0.11 0.00 -0.06 -0.04 0.07 0.03 22 8 -0.29 -0.01 -0.19 0.14 0.00 0.29 -0.04 0.05 0.08 23 8 -0.14 0.00 0.00 -0.52 0.00 -0.59 0.00 0.04 0.00 7 8 9 A A A Frequencies -- 234.7654 257.8330 359.4509 Red. masses -- 3.8325 1.9111 3.0031 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3481 0.1318 2.8095 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 2 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 6 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 7 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 8 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 9 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 10 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 11 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 12 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 13 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 14 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 15 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 16 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 17 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.13 18 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 19 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 20 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 21 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 22 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 23 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6285 446.5889 500.8231 Red. masses -- 11.0328 7.0441 2.1240 Frc consts -- 0.9919 0.8277 0.3139 IR Inten -- 19.5832 0.0298 0.0483 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 0.04 0.00 0.06 0.13 -0.02 0.13 2 6 -0.04 0.01 -0.05 -0.10 0.01 -0.05 -0.08 0.03 -0.07 3 6 -0.04 -0.01 -0.05 0.10 0.01 0.05 0.08 0.03 0.07 4 6 0.06 0.00 0.06 -0.04 0.00 -0.06 -0.13 -0.02 -0.13 5 1 0.15 0.00 0.13 0.14 -0.04 0.18 0.42 -0.06 0.40 6 1 0.15 0.00 0.13 -0.14 -0.04 -0.18 -0.42 -0.06 -0.40 7 6 0.03 0.00 -0.02 -0.05 -0.07 0.00 0.02 0.00 -0.02 8 1 0.06 -0.01 0.05 -0.05 -0.03 0.05 0.08 -0.04 0.11 9 1 0.10 0.01 -0.08 -0.04 -0.14 -0.04 0.17 0.01 -0.16 10 6 0.03 0.00 -0.02 0.05 -0.07 0.00 -0.02 0.00 0.02 11 1 0.06 0.01 0.05 0.05 -0.03 -0.05 -0.08 -0.04 -0.11 12 1 0.10 -0.01 -0.08 0.04 -0.14 0.04 -0.17 0.01 0.16 13 1 -0.12 -0.03 -0.10 0.02 -0.01 0.05 0.10 0.03 0.08 14 1 -0.12 0.03 -0.10 -0.02 -0.01 -0.05 -0.10 0.03 -0.08 15 6 -0.16 -0.02 0.10 -0.21 -0.02 -0.29 0.00 0.01 0.04 16 1 -0.20 0.02 0.12 -0.10 -0.17 -0.34 0.02 0.07 0.09 17 6 -0.16 0.02 0.10 0.21 -0.02 0.29 0.00 0.01 -0.04 18 1 -0.20 -0.02 0.12 0.10 -0.17 0.34 -0.02 0.07 -0.09 19 6 -0.13 0.01 0.12 0.14 0.07 0.26 -0.01 -0.02 -0.04 20 8 0.31 -0.28 -0.25 0.02 -0.01 -0.15 -0.02 0.01 0.03 21 6 -0.13 -0.01 0.12 -0.14 0.07 -0.26 0.01 -0.02 0.04 22 8 0.31 0.28 -0.25 -0.02 -0.01 0.15 0.02 0.01 -0.03 23 8 -0.24 0.00 0.16 0.00 0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9221 581.9280 601.5095 Red. masses -- 6.2300 5.5740 5.5635 Frc consts -- 1.1303 1.1121 1.1860 IR Inten -- 17.4606 0.4703 1.3395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 -0.12 0.18 0.16 0.14 0.02 -0.16 2 6 -0.01 0.00 0.03 -0.10 0.07 0.12 0.03 0.31 0.04 3 6 0.01 0.00 -0.03 0.10 0.07 -0.12 0.03 -0.31 0.04 4 6 0.05 0.02 0.00 0.12 0.18 -0.16 0.14 -0.02 -0.16 5 1 -0.15 0.00 -0.08 -0.19 0.03 0.21 -0.03 -0.19 -0.13 6 1 0.15 0.00 0.08 0.19 0.03 -0.21 -0.03 0.19 -0.13 7 6 -0.02 -0.05 0.05 -0.05 -0.21 0.21 -0.05 0.03 0.18 8 1 -0.03 -0.02 0.04 -0.02 -0.19 0.32 -0.12 -0.02 -0.08 9 1 -0.05 -0.05 0.07 0.01 -0.14 0.19 -0.22 -0.13 0.24 10 6 0.02 -0.05 -0.05 0.05 -0.21 -0.21 -0.05 -0.03 0.18 11 1 0.03 -0.02 -0.04 0.02 -0.19 -0.32 -0.12 0.02 -0.08 12 1 0.05 -0.05 -0.07 -0.01 -0.14 -0.19 -0.22 0.13 0.24 13 1 0.01 0.01 0.02 -0.01 0.07 0.10 0.03 -0.30 0.06 14 1 -0.01 0.01 -0.02 0.01 0.07 -0.10 0.03 0.30 0.06 15 6 -0.19 0.14 0.01 0.05 -0.01 0.02 -0.04 0.01 -0.04 16 1 -0.35 0.34 0.10 0.04 -0.03 0.00 -0.03 0.00 -0.04 17 6 0.19 0.14 -0.01 -0.06 -0.01 -0.02 -0.04 -0.01 -0.04 18 1 0.35 0.34 -0.10 -0.04 -0.03 0.00 -0.03 0.00 -0.04 19 6 0.23 -0.13 -0.06 -0.07 0.01 -0.03 -0.09 0.00 -0.09 20 8 -0.18 0.10 0.10 0.02 -0.02 0.00 0.02 -0.01 0.02 21 6 -0.23 -0.13 0.06 0.07 0.01 0.03 -0.09 0.00 -0.09 22 8 0.18 0.10 -0.10 -0.02 -0.02 0.00 0.02 0.01 0.02 23 8 0.00 -0.20 0.00 0.00 0.02 0.00 0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.2378 698.1004 734.5345 Red. masses -- 6.7829 12.1762 6.0655 Frc consts -- 1.8167 3.4962 1.9281 IR Inten -- 9.2675 0.8733 4.8189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 0.01 2 6 0.02 -0.13 0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 3 6 0.02 0.13 0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 -0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 1 0.07 0.06 0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 6 1 0.07 -0.06 0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 7 6 0.06 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 8 1 -0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 -0.05 -0.02 0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 10 6 0.06 0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 11 1 -0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 0.01 -0.01 12 1 -0.05 0.02 0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 13 1 0.23 0.17 0.13 -0.01 0.02 0.01 0.12 0.04 0.10 14 1 0.23 -0.17 0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 15 6 0.05 0.03 0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 16 1 0.29 -0.08 0.12 -0.01 0.25 0.13 0.42 0.22 0.16 17 6 0.05 -0.03 0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 18 1 0.29 0.08 0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 19 6 -0.27 -0.03 -0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 20 8 0.05 -0.05 0.08 0.13 0.38 -0.07 -0.09 -0.11 -0.02 21 6 -0.27 0.03 -0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 22 8 0.05 0.05 0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 23 8 0.13 0.00 0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 19 20 21 A A A Frequencies -- 771.5523 802.3421 819.7711 Red. masses -- 5.8260 1.1455 1.2140 Frc consts -- 2.0434 0.4345 0.4807 IR Inten -- 7.5758 72.0895 0.3782 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 2 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 3 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 4 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 5 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.04 6 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.04 7 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 8 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 9 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.32 0.26 -0.24 10 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 11 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 12 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 13 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 14 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 15 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 16 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 17 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 18 1 0.24 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 19 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 20 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 22 8 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 877.5877 891.9289 971.0808 Red. masses -- 1.5091 1.1532 1.4853 Frc consts -- 0.6848 0.5405 0.8252 IR Inten -- 1.2854 13.6352 1.0188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.02 -0.05 -0.01 -0.04 0.00 -0.03 -0.09 2 6 -0.03 -0.08 -0.01 -0.01 0.02 -0.01 -0.01 0.05 -0.01 3 6 0.03 -0.08 0.01 -0.01 -0.02 -0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 -0.05 0.01 -0.04 0.00 -0.03 0.09 5 1 0.05 0.01 0.15 0.29 -0.06 0.28 0.25 -0.03 0.13 6 1 -0.05 0.01 -0.15 0.29 0.06 0.28 -0.25 -0.03 -0.13 7 6 -0.03 0.02 -0.06 0.02 0.01 0.00 0.02 -0.02 0.07 8 1 0.03 0.03 0.11 -0.04 0.08 -0.07 -0.02 -0.02 -0.05 9 1 0.14 0.03 -0.19 -0.06 -0.09 0.02 -0.11 0.00 0.18 10 6 0.03 0.02 0.06 0.02 -0.01 0.00 -0.02 -0.02 -0.07 11 1 -0.03 0.03 -0.11 -0.04 -0.08 -0.07 0.02 -0.02 0.05 12 1 -0.14 0.03 0.19 -0.06 0.09 0.02 0.11 0.00 -0.18 13 1 -0.51 -0.18 -0.28 -0.24 -0.06 -0.09 -0.18 0.01 -0.15 14 1 0.51 -0.18 0.28 -0.24 0.06 -0.09 0.18 0.01 0.15 15 6 0.00 0.04 -0.02 0.00 -0.02 0.01 -0.06 -0.01 -0.02 16 1 0.02 0.07 0.02 0.38 0.09 0.28 0.41 0.16 0.32 17 6 0.00 0.04 0.02 0.00 0.02 0.01 0.06 -0.01 0.02 18 1 -0.02 0.07 -0.02 0.38 -0.09 0.28 -0.41 0.16 -0.32 19 6 -0.02 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 0.00 20 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.02 0.00 0.00 0.02 0.00 0.01 0.02 0.00 0.00 22 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7595 984.8472 996.8592 Red. masses -- 1.3221 1.4603 2.0540 Frc consts -- 0.7432 0.8345 1.2026 IR Inten -- 0.0541 2.7322 0.1072 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 -0.10 0.01 -0.09 0.07 -0.07 -0.07 2 6 -0.07 0.04 -0.03 0.01 -0.01 0.01 -0.02 0.14 -0.01 3 6 -0.07 -0.04 -0.03 -0.01 -0.01 -0.01 0.02 0.14 0.01 4 6 0.02 0.00 0.05 0.10 0.01 0.09 -0.07 -0.07 0.07 5 1 -0.20 0.00 -0.13 0.41 -0.04 0.39 -0.02 -0.11 -0.11 6 1 -0.20 0.00 -0.14 -0.41 -0.04 -0.39 0.02 -0.11 0.11 7 6 0.03 0.03 -0.03 0.01 0.00 0.00 -0.06 -0.05 0.03 8 1 -0.04 0.17 -0.05 0.00 0.00 -0.04 0.02 -0.11 0.18 9 1 -0.03 -0.15 -0.06 -0.03 -0.01 0.04 0.08 -0.14 -0.13 10 6 0.03 -0.03 -0.03 -0.01 0.00 0.00 0.06 -0.05 -0.03 11 1 -0.04 -0.17 -0.05 0.00 0.00 0.04 -0.02 -0.11 -0.18 12 1 -0.03 0.15 -0.06 0.03 -0.01 -0.04 -0.08 -0.14 0.13 13 1 0.37 0.05 0.28 0.15 0.03 0.07 -0.34 0.05 -0.28 14 1 0.37 -0.05 0.28 -0.15 0.03 -0.07 0.34 0.05 0.28 15 6 -0.01 0.00 -0.03 0.04 0.00 0.01 0.05 0.01 0.04 16 1 0.26 0.17 0.23 -0.24 -0.13 -0.22 -0.29 -0.11 -0.22 17 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.05 0.01 -0.04 18 1 0.26 -0.17 0.23 0.24 -0.13 0.22 0.29 -0.11 0.22 19 6 0.01 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.01 20 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1417 1063.8532 1069.0010 Red. masses -- 1.6383 2.0732 2.1178 Frc consts -- 1.0828 1.3825 1.4259 IR Inten -- 0.0564 1.9131 19.0109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 0.02 2 6 -0.06 0.03 -0.03 0.01 0.06 0.07 -0.01 0.02 0.00 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 0.01 0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 -0.02 5 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 -0.08 -0.08 0.02 6 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 0.08 -0.08 -0.02 7 6 0.13 0.00 -0.02 0.03 0.14 -0.12 0.03 0.00 -0.02 8 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 0.01 -0.07 -0.14 9 1 -0.21 -0.04 0.24 0.04 0.18 -0.08 -0.03 -0.03 0.02 10 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 -0.03 0.00 0.02 11 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 -0.01 -0.07 0.14 12 1 0.21 -0.04 -0.24 0.04 -0.18 -0.08 0.03 -0.03 -0.02 13 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 -0.06 0.00 -0.06 14 1 0.17 -0.03 0.17 -0.30 0.08 0.41 0.06 0.00 0.06 15 6 0.00 0.00 0.04 -0.01 -0.01 0.03 0.08 0.03 -0.08 16 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 0.46 -0.38 -0.23 17 6 0.00 0.00 -0.04 -0.01 0.01 0.04 -0.08 0.03 0.08 18 1 0.22 0.03 0.04 -0.12 0.17 -0.15 -0.46 -0.38 0.23 19 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.03 0.03 -0.05 20 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 21 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.03 0.03 0.05 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9811 1099.5860 1101.8389 Red. masses -- 1.1739 5.1296 1.6995 Frc consts -- 0.8308 3.6542 1.2156 IR Inten -- 3.2063 2.8636 9.3809 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 2 6 0.01 -0.01 0.02 0.01 -0.02 0.02 -0.06 -0.08 -0.08 3 6 0.01 0.01 0.02 0.01 0.02 0.02 0.06 -0.08 0.08 4 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 5 1 0.01 0.00 0.01 0.01 -0.03 0.02 0.15 0.36 -0.20 6 1 0.01 0.00 0.01 0.01 0.03 0.02 -0.15 0.36 0.20 7 6 0.00 0.02 -0.01 0.00 0.02 -0.01 0.02 0.01 0.10 8 1 0.02 -0.03 -0.03 0.01 0.00 -0.01 -0.07 0.26 0.12 9 1 -0.01 0.11 0.04 0.00 0.10 0.04 -0.12 0.17 0.27 10 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 11 1 0.02 0.03 -0.03 0.01 0.00 -0.01 0.07 0.26 -0.12 12 1 -0.01 -0.11 0.05 0.00 -0.10 0.04 0.12 0.17 -0.27 13 1 -0.13 -0.01 0.04 -0.15 0.00 0.09 -0.15 -0.11 0.02 14 1 -0.13 0.01 0.04 -0.15 0.00 0.09 0.15 -0.11 -0.02 15 6 0.05 0.03 -0.03 0.23 0.01 -0.20 0.04 0.02 0.01 16 1 -0.32 0.56 0.22 0.36 -0.22 -0.33 -0.11 -0.09 -0.14 17 6 0.05 -0.03 -0.03 0.23 -0.01 -0.20 -0.04 0.02 -0.01 18 1 -0.32 -0.56 0.22 0.36 0.22 -0.33 0.11 -0.09 0.14 19 6 -0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 20 8 -0.01 -0.03 0.01 -0.06 -0.13 0.04 0.00 0.01 0.00 21 6 -0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 22 8 -0.01 0.03 0.01 -0.06 0.13 0.04 0.00 0.01 0.00 23 8 0.02 0.00 -0.01 -0.23 0.00 0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6167 1167.4995 1182.3561 Red. masses -- 1.1603 1.1564 1.2249 Frc consts -- 0.9208 0.9287 1.0089 IR Inten -- 1.3471 3.2280 0.6746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.03 0.00 -0.01 0.00 0.04 -0.02 -0.03 2 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 -0.02 -0.04 -0.04 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 0.04 0.02 -0.03 5 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 0.21 0.41 -0.22 6 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 0.21 -0.41 -0.22 7 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 -0.01 0.02 0.05 8 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 0.02 -0.08 0.01 9 1 -0.09 0.39 0.29 -0.02 0.51 0.17 -0.05 0.10 0.12 10 6 0.05 0.00 -0.02 0.08 0.00 0.02 -0.01 -0.02 0.05 11 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 0.02 0.08 0.01 12 1 -0.09 -0.38 0.29 0.01 0.51 -0.17 -0.05 -0.10 0.12 13 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 -0.20 0.05 0.38 14 1 0.12 0.02 -0.08 0.06 0.00 -0.12 -0.20 -0.05 0.38 15 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 0.08 -0.03 0.02 17 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 18 1 0.09 0.03 0.01 0.02 0.00 0.01 0.08 0.03 0.02 19 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1198.7127 1203.0877 1208.2880 Red. masses -- 1.4752 1.5013 2.0320 Frc consts -- 1.2489 1.2803 1.7479 IR Inten -- 91.6927 0.8587 163.0920 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 -0.07 0.05 0.04 0.00 -0.01 -0.01 2 6 0.01 0.01 -0.02 0.03 0.09 0.02 0.02 0.01 -0.01 3 6 -0.01 0.01 0.02 0.03 -0.09 0.02 -0.02 0.01 0.01 4 6 0.00 -0.02 0.01 -0.07 -0.05 0.04 0.00 -0.01 0.01 5 1 -0.11 -0.27 0.09 0.21 0.55 -0.10 -0.10 -0.26 0.09 6 1 0.11 -0.27 -0.09 0.21 -0.55 -0.10 0.10 -0.25 -0.09 7 6 0.01 0.01 0.01 0.00 0.04 -0.03 0.01 0.01 0.01 8 1 -0.03 0.18 0.06 -0.01 0.06 -0.04 -0.04 0.19 0.07 9 1 -0.01 0.04 0.04 0.07 -0.10 -0.15 0.01 -0.02 -0.01 10 6 -0.01 0.01 -0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.01 11 1 0.03 0.18 -0.06 -0.01 -0.06 -0.04 0.04 0.19 -0.07 12 1 0.01 0.04 -0.04 0.07 0.10 -0.15 -0.01 -0.02 0.01 13 1 -0.31 0.01 0.47 0.11 -0.10 -0.22 -0.25 0.01 0.42 14 1 0.31 0.01 -0.47 0.11 0.10 -0.22 0.25 0.01 -0.42 15 6 0.01 0.02 -0.02 0.02 -0.01 0.00 -0.01 -0.03 0.02 16 1 0.11 -0.12 -0.08 -0.07 0.01 -0.03 -0.21 0.21 0.11 17 6 -0.01 0.02 0.02 0.02 0.01 0.00 0.01 -0.03 -0.02 18 1 -0.11 -0.12 0.08 -0.07 -0.01 -0.03 0.21 0.21 -0.11 19 6 0.05 -0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 0.07 20 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 21 6 -0.05 -0.07 0.05 0.00 0.00 0.00 0.08 0.10 -0.07 22 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 23 8 0.00 0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7574 1303.9825 1335.8892 Red. masses -- 1.1072 2.6344 1.3208 Frc consts -- 1.0075 2.6393 1.3887 IR Inten -- 3.2015 0.0543 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 2 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 5 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 6 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 7 6 0.00 0.05 0.00 0.00 -0.01 0.00 0.01 0.05 0.01 8 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 9 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 10 6 0.00 -0.05 0.00 0.00 -0.01 0.00 -0.01 0.05 -0.01 11 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 12 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 13 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 14 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 15 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 16 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 17 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 18 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 19 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 20 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5498 1401.5400 1409.4207 Red. masses -- 8.1496 1.1166 3.5018 Frc consts -- 9.2979 1.2923 4.0985 IR Inten -- 220.4232 5.3840 1.5326 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 5 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 6 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 7 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 8 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 9 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.07 -0.19 -0.19 10 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 11 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 12 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.07 0.19 -0.19 13 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 14 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 15 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 17 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 19 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.1962 1442.3955 1470.7461 Red. masses -- 1.1212 2.2876 6.0532 Frc consts -- 1.3230 2.8042 7.7145 IR Inten -- 3.2346 2.8758 95.6558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.03 0.05 -0.02 0.07 0.15 -0.06 2 6 0.00 0.01 0.00 0.02 -0.08 -0.08 -0.02 -0.06 0.18 3 6 0.00 -0.01 0.00 -0.02 -0.08 0.08 -0.02 0.06 0.18 4 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 0.07 -0.15 -0.06 5 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 -0.01 0.06 -0.06 6 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 -0.01 -0.06 -0.06 7 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 0.01 -0.06 8 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 0.02 -0.11 -0.08 9 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 0.04 -0.19 -0.17 10 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 -0.01 -0.06 11 1 0.23 0.24 0.40 0.02 -0.33 0.32 0.02 0.11 -0.08 12 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 0.04 0.19 -0.17 13 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 -0.13 0.01 -0.11 14 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 -0.13 -0.01 -0.11 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.38 -0.03 16 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 -0.38 -0.03 18 1 -0.02 -0.01 0.01 0.02 0.00 0.01 0.37 -0.07 -0.07 19 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.03 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 21 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 23 8 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1312 1665.6969 1691.7537 Red. masses -- 4.5785 9.5867 8.3909 Frc consts -- 6.4320 15.6715 14.1493 IR Inten -- 1.9054 14.3312 17.1339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.23 0.08 0.14 0.44 -0.12 -0.25 -0.19 0.23 2 6 0.17 0.01 -0.22 -0.11 -0.12 0.16 0.26 0.13 -0.31 3 6 0.17 -0.01 -0.22 -0.11 0.12 0.16 -0.26 0.13 0.31 4 6 -0.09 -0.23 0.08 0.14 -0.44 -0.12 0.25 -0.19 -0.23 5 1 -0.26 -0.15 0.23 -0.08 0.02 0.00 0.02 0.31 0.03 6 1 -0.26 0.15 0.23 -0.08 -0.02 0.00 -0.02 0.31 -0.03 7 6 -0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 0.01 0.08 8 1 -0.03 0.12 0.13 -0.01 -0.08 -0.11 0.01 0.05 0.15 9 1 0.00 0.08 0.05 0.04 -0.08 -0.08 -0.03 0.01 0.04 10 6 -0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 0.01 -0.08 11 1 -0.03 -0.12 0.13 -0.01 0.08 -0.11 -0.01 0.05 -0.15 12 1 0.00 -0.08 0.05 0.04 0.08 -0.08 0.03 0.01 -0.04 13 1 -0.25 -0.05 0.29 -0.10 0.10 0.08 0.04 0.15 -0.13 14 1 -0.25 0.05 0.29 -0.10 -0.10 0.08 -0.04 0.15 0.13 15 6 -0.01 0.07 0.00 -0.01 -0.33 -0.03 -0.01 0.00 -0.01 16 1 0.07 0.02 -0.01 -0.09 -0.05 0.18 -0.01 0.00 0.00 17 6 -0.01 -0.07 0.00 -0.01 0.33 -0.03 0.01 0.00 0.01 18 1 0.07 -0.02 -0.01 -0.09 0.05 0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6505 2176.0285 2980.7300 Red. masses -- 13.1566 12.8710 1.0869 Frc consts -- 34.1408 35.9080 5.6898 IR Inten -- 632.3476 202.3320 0.0431 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 8 1 -0.01 0.00 0.01 0.01 -0.01 0.00 0.40 0.16 -0.14 9 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.34 -0.18 0.38 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 11 1 0.01 0.00 -0.01 0.01 0.01 0.00 -0.40 0.16 0.14 12 1 0.00 0.00 -0.01 0.00 0.01 0.00 -0.34 -0.18 -0.38 13 1 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 14 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 15 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 17 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 19 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 0.00 0.00 0.00 20 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 21 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 22 8 0.15 -0.34 -0.11 0.14 -0.31 -0.10 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 -- 3003.4048 3071.9423 3073.1791 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.0984 11.7109 4.7067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 8 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.50 0.18 -0.13 9 1 0.34 -0.19 0.39 -0.30 0.13 -0.29 -0.31 0.14 -0.31 10 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 11 1 0.38 -0.16 -0.14 0.50 -0.18 -0.14 -0.49 0.17 0.13 12 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.30 0.14 0.30 13 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2046 3166.3722 3186.6672 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4458 IR Inten -- 57.7004 4.6733 32.5252 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 0.00 -0.01 0.03 -0.03 -0.04 2 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 3 6 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 -0.03 0.04 5 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 -0.39 0.35 0.46 6 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 0.39 0.35 -0.46 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.10 0.68 -0.07 -0.10 0.68 -0.07 -0.02 0.11 -0.01 14 1 0.10 0.69 0.07 -0.10 -0.68 -0.07 0.02 0.11 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.01 -0.01 -0.01 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 0.01 -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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8670 3224.5003 3230.5967 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6197 6.6847 IR Inten -- 59.2471 46.3256 82.8238 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 14 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 16 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 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 0.24 -0.41 -0.52 -0.23 0.41 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 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 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.193812048.850212672.05153 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88086 0.67541 1 imaginary frequencies ignored. Zero-point vibrational energy 486506.6 (Joules/Mol) 116.27787 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.56 178.22 200.30 240.96 314.98 (Kelvin) 337.77 370.96 517.17 562.03 642.54 720.57 798.41 837.26 865.44 970.08 1004.41 1056.83 1110.09 1154.39 1179.47 1262.65 1283.29 1397.17 1405.34 1416.97 1434.26 1523.87 1530.65 1538.05 1576.87 1582.06 1585.30 1669.87 1679.77 1701.14 1724.68 1730.97 1738.45 1788.05 1876.14 1922.04 2002.13 2016.50 2027.84 2036.15 2075.28 2116.07 2221.66 2396.56 2434.05 3019.49 3130.82 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.90 4599.57 4639.33 4648.10 Zero-point correction= 0.185301 (Hartree/Particle) Thermal correction to Energy= 0.195301 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134881 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.553 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.280 26.396 Vibration 1 0.597 1.973 4.429 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165091D-68 -68.782276 -158.377044 Total V=0 0.281771D+17 16.449896 37.877286 Vib (Bot) 0.173529D-82 -82.760628 -190.563389 Vib (Bot) 1 0.339275D+01 0.530551 1.221640 Vib (Bot) 2 0.164833D+01 0.217044 0.499762 Vib (Bot) 3 0.146091D+01 0.164623 0.379058 Vib (Bot) 4 0.120427D+01 0.080725 0.185877 Vib (Bot) 5 0.903940D+00 -0.043861 -0.100993 Vib (Bot) 6 0.837194D+00 -0.077174 -0.177699 Vib (Bot) 7 0.754124D+00 -0.122557 -0.282198 Vib (Bot) 8 0.510105D+00 -0.292341 -0.673139 Vib (Bot) 9 0.459389D+00 -0.337820 -0.777858 Vib (Bot) 10 0.385055D+00 -0.414478 -0.954370 Vib (Bot) 11 0.327926D+00 -0.484224 -1.114966 Vib (Bot) 12 0.281463D+00 -0.550578 -1.267753 Vib (Bot) 13 0.261352D+00 -0.582775 -1.341889 Vib (Bot) 14 0.247856D+00 -0.605800 -1.394906 Vib (V=0) 0.296172D+03 2.471544 5.690940 Vib (V=0) 1 0.392939D+01 0.594325 1.368485 Vib (V=0) 2 0.222249D+01 0.346841 0.798630 Vib (V=0) 3 0.204410D+01 0.310503 0.714959 Vib (V=0) 4 0.180395D+01 0.256224 0.589976 Vib (V=0) 5 0.153301D+01 0.185545 0.427232 Vib (V=0) 6 0.147514D+01 0.168833 0.388751 Vib (V=0) 7 0.140482D+01 0.147621 0.339911 Vib (V=0) 8 0.121429D+01 0.084322 0.194158 Vib (V=0) 9 0.117900D+01 0.071513 0.164665 Vib (V=0) 10 0.113108D+01 0.053495 0.123176 Vib (V=0) 11 0.109794D+01 0.040580 0.093438 Vib (V=0) 12 0.107378D+01 0.030915 0.071184 Vib (V=0) 13 0.106418D+01 0.027017 0.062209 Vib (V=0) 14 0.105806D+01 0.024511 0.056439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101868D+07 6.008036 13.834015 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000604 0.000000122 0.000008514 2 6 0.000002195 -0.000005891 -0.000008720 3 6 0.000000705 -0.000000278 0.000000984 4 6 0.000001071 0.000004495 0.000000015 5 1 0.000000296 -0.000000183 -0.000000558 6 1 -0.000000118 -0.000000448 -0.000000661 7 6 -0.000002914 -0.000001420 0.000001100 8 1 0.000000983 0.000000520 -0.000001570 9 1 -0.000000652 -0.000000280 -0.000000518 10 6 0.000000380 0.000000181 -0.000001412 11 1 -0.000000516 0.000000352 0.000000845 12 1 0.000000189 -0.000000077 -0.000000014 13 1 -0.000001227 -0.000000227 0.000000286 14 1 -0.000000395 -0.000000905 0.000000983 15 6 -0.000003633 -0.000013910 -0.000001563 16 1 -0.000000557 0.000002011 -0.000002181 17 6 0.000008410 0.000012729 0.000003173 18 1 -0.000001945 0.000001906 0.000002075 19 6 -0.000010916 -0.000000366 -0.000014292 20 8 0.000001581 0.000002895 0.000002407 21 6 0.000003054 -0.000000462 0.000006473 22 8 -0.000004137 -0.000002085 -0.000002869 23 8 0.000007543 0.000001323 0.000007504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014292 RMS 0.000004247 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008480 RMS 0.000001810 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 --- -0.06892 0.00192 0.00419 0.00811 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01802 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03389 Eigenvalues --- 0.03488 0.03513 0.03670 0.03787 0.03817 Eigenvalues --- 0.03883 0.04445 0.04966 0.04989 0.06275 Eigenvalues --- 0.06518 0.07151 0.07720 0.07986 0.08413 Eigenvalues --- 0.09240 0.11053 0.11084 0.11591 0.12007 Eigenvalues --- 0.13308 0.14381 0.16820 0.17316 0.25815 Eigenvalues --- 0.30816 0.31428 0.31613 0.32106 0.33624 Eigenvalues --- 0.34301 0.35234 0.35279 0.35700 0.36326 Eigenvalues --- 0.37294 0.38078 0.38879 0.39482 0.40226 Eigenvalues --- 0.40625 0.43480 0.50258 0.53254 0.60944 Eigenvalues --- 0.67506 1.17545 1.18485 Eigenvectors required to have negative eigenvalues: R6 R10 R18 D69 D67 1 -0.56835 -0.56834 0.14906 -0.13628 0.13627 R1 R7 R2 D1 D29 1 0.13099 0.13099 -0.12990 -0.11396 0.11395 Angle between quadratic step and forces= 72.62 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005996 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63500 -0.00001 0.00000 -0.00001 -0.00001 2.63499 R2 2.63950 0.00000 0.00000 0.00000 0.00000 2.63950 R3 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R4 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R5 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R6 4.10146 0.00000 0.00000 -0.00001 -0.00001 4.10145 R7 2.63499 0.00000 0.00000 0.00000 0.00000 2.63499 R8 2.81525 0.00000 0.00000 0.00000 0.00000 2.81524 R9 2.08295 0.00000 0.00000 0.00000 0.00000 2.08295 R10 4.10142 0.00000 0.00000 0.00004 0.00004 4.10145 R11 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R12 2.12408 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66471 0.00001 0.00000 0.00002 0.00002 2.66472 R19 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R20 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R21 2.81231 -0.00001 0.00000 -0.00003 -0.00003 2.81227 R22 2.30647 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66379 0.00001 0.00000 0.00003 0.00003 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66382 0.00001 0.00000 0.00000 0.00000 2.66382 A1 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A2 2.10779 0.00000 0.00000 0.00000 0.00000 2.10780 A3 2.10129 0.00000 0.00000 -0.00001 -0.00001 2.10129 A4 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A5 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A6 1.61850 0.00000 0.00000 0.00003 0.00003 1.61852 A7 2.02210 0.00000 0.00000 -0.00001 -0.00001 2.02209 A8 1.74181 0.00000 0.00000 0.00002 0.00002 1.74184 A9 1.70264 0.00000 0.00000 -0.00001 -0.00001 1.70264 A10 2.08908 0.00000 0.00000 -0.00001 -0.00001 2.08907 A11 2.10281 0.00000 0.00000 0.00000 0.00000 2.10281 A12 1.61852 0.00000 0.00000 0.00000 0.00000 1.61852 A13 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A14 1.74184 0.00000 0.00000 0.00000 0.00000 1.74184 A15 1.70262 0.00000 0.00000 0.00001 0.00001 1.70264 A16 2.06152 0.00000 0.00000 0.00000 0.00000 2.06152 A17 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A18 2.10780 0.00000 0.00000 0.00000 0.00000 2.10780 A19 1.92417 0.00000 0.00000 -0.00002 -0.00002 1.92416 A20 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A21 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A22 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A25 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A26 1.92414 0.00000 0.00000 0.00001 0.00001 1.92416 A27 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A28 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A29 1.90514 0.00000 0.00000 0.00000 0.00000 1.90514 A30 1.85504 0.00000 0.00000 -0.00001 -0.00001 1.85503 A31 1.56423 0.00000 0.00000 -0.00001 -0.00001 1.56423 A32 1.87513 0.00000 0.00000 0.00003 0.00003 1.87516 A33 1.73818 0.00000 0.00000 -0.00002 -0.00002 1.73816 A34 2.19880 0.00000 0.00000 -0.00002 -0.00002 2.19878 A35 2.10152 0.00000 0.00000 0.00004 0.00004 2.10155 A36 1.86728 0.00000 0.00000 -0.00001 -0.00001 1.86726 A37 1.87520 0.00000 0.00000 -0.00004 -0.00004 1.87516 A38 1.56425 0.00000 0.00000 -0.00002 -0.00002 1.56423 A39 1.73817 0.00000 0.00000 -0.00002 -0.00002 1.73816 A40 2.19876 0.00000 0.00000 0.00002 0.00002 2.19878 A41 1.86725 0.00000 0.00000 0.00001 0.00001 1.86726 A42 2.10155 0.00000 0.00000 0.00001 0.00001 2.10155 A43 2.35356 0.00000 0.00000 0.00001 0.00001 2.35357 A44 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A45 2.02634 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 2.35361 -0.00001 0.00000 -0.00004 -0.00004 2.35357 A47 1.90329 0.00000 0.00000 0.00001 0.00001 1.90330 A48 2.02628 0.00001 0.00000 0.00003 0.00003 2.02631 A49 1.88352 0.00000 0.00000 -0.00001 -0.00001 1.88351 D1 -0.59963 0.00000 0.00000 -0.00005 -0.00005 -0.59968 D2 2.94904 0.00000 0.00000 0.00000 0.00000 2.94904 D3 1.19643 0.00000 0.00000 -0.00001 -0.00001 1.19642 D4 2.71105 0.00000 0.00000 -0.00001 -0.00001 2.71104 D5 -0.02346 0.00000 0.00000 0.00004 0.00004 -0.02342 D6 -1.77608 0.00000 0.00000 0.00003 0.00003 -1.77605 D7 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D8 -2.97317 0.00000 0.00000 0.00005 0.00005 -2.97312 D9 2.97310 0.00000 0.00000 0.00002 0.00002 2.97312 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 2.73732 0.00000 0.00000 -0.00002 -0.00002 2.73730 D12 -1.53273 0.00000 0.00000 -0.00001 -0.00001 -1.53274 D13 0.57386 0.00000 0.00000 -0.00001 -0.00001 0.57385 D14 -0.79318 0.00000 0.00000 -0.00006 -0.00006 -0.79324 D15 1.21996 0.00000 0.00000 -0.00005 -0.00005 1.21990 D16 -2.95663 0.00000 0.00000 -0.00005 -0.00005 -2.95669 D17 1.01171 0.00000 0.00000 -0.00006 -0.00006 1.01165 D18 3.02484 0.00000 0.00000 -0.00005 -0.00005 3.02479 D19 -1.15175 0.00000 0.00000 -0.00005 -0.00005 -1.15180 D20 -1.03610 0.00000 0.00000 -0.00006 -0.00006 -1.03615 D21 1.19552 0.00000 0.00000 -0.00005 -0.00005 1.19547 D22 -2.97906 0.00000 0.00000 -0.00005 -0.00005 -2.97911 D23 1.07167 0.00000 0.00000 -0.00005 -0.00005 1.07162 D24 -2.97990 0.00000 0.00000 -0.00005 -0.00005 -2.97995 D25 -0.87129 0.00000 0.00000 -0.00005 -0.00005 -0.87134 D26 3.13105 0.00000 0.00000 -0.00006 -0.00006 3.13099 D27 -0.92052 0.00000 0.00000 -0.00006 -0.00006 -0.92058 D28 1.18809 0.00000 0.00000 -0.00006 -0.00006 1.18804 D29 0.59969 0.00000 0.00000 -0.00001 -0.00001 0.59968 D30 -2.71104 0.00000 0.00000 0.00000 0.00000 -2.71104 D31 -2.94902 0.00000 0.00000 -0.00002 -0.00002 -2.94904 D32 0.02343 0.00000 0.00000 -0.00001 -0.00001 0.02342 D33 -1.19641 0.00000 0.00000 0.00000 0.00000 -1.19642 D34 1.77604 0.00000 0.00000 0.00000 0.00000 1.77605 D35 -0.57380 0.00000 0.00000 -0.00005 -0.00005 -0.57385 D36 -2.73724 0.00000 0.00000 -0.00005 -0.00005 -2.73730 D37 1.53279 0.00000 0.00000 -0.00005 -0.00005 1.53274 D38 2.95672 0.00000 0.00000 -0.00004 -0.00004 2.95669 D39 0.79328 0.00000 0.00000 -0.00004 -0.00004 0.79324 D40 -1.21986 0.00000 0.00000 -0.00004 -0.00004 -1.21990 D41 1.15185 0.00000 0.00000 -0.00005 -0.00005 1.15180 D42 -1.01159 0.00000 0.00000 -0.00006 -0.00006 -1.01165 D43 -3.02474 0.00000 0.00000 -0.00006 -0.00006 -3.02479 D44 -1.19543 0.00000 0.00000 -0.00004 -0.00004 -1.19547 D45 1.03622 0.00000 0.00000 -0.00006 -0.00006 1.03615 D46 2.97918 0.00000 0.00000 -0.00008 -0.00008 2.97911 D47 2.97998 0.00000 0.00000 -0.00003 -0.00003 2.97995 D48 -1.07156 0.00000 0.00000 -0.00005 -0.00005 -1.07162 D49 0.87140 0.00000 0.00000 -0.00007 -0.00007 0.87134 D50 0.92062 0.00000 0.00000 -0.00004 -0.00004 0.92058 D51 -3.13093 0.00000 0.00000 -0.00006 -0.00006 -3.13099 D52 -1.18796 0.00000 0.00000 -0.00008 -0.00008 -1.18804 D53 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D54 2.16547 0.00000 0.00000 0.00007 0.00007 2.16554 D55 -2.08844 0.00000 0.00000 0.00006 0.00006 -2.08838 D56 -2.16561 0.00000 0.00000 0.00007 0.00007 -2.16554 D57 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D58 2.02919 0.00000 0.00000 0.00008 0.00008 2.02927 D59 2.08833 0.00000 0.00000 0.00005 0.00005 2.08838 D60 -2.02933 0.00000 0.00000 0.00007 0.00007 -2.02927 D61 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D62 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D63 -1.79227 0.00000 0.00000 0.00012 0.00012 -1.79216 D64 1.85302 0.00000 0.00000 0.00004 0.00004 1.85306 D65 1.79208 0.00000 0.00000 0.00007 0.00007 1.79216 D66 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D67 -2.63802 0.00000 0.00000 0.00004 0.00004 -2.63797 D68 -1.85314 0.00000 0.00000 0.00008 0.00008 -1.85306 D69 2.63784 0.00000 0.00000 0.00013 0.00013 2.63797 D70 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D71 1.20534 0.00000 0.00000 -0.00007 -0.00007 1.20527 D72 -1.93918 0.00000 0.00000 -0.00006 -0.00006 -1.93924 D73 -0.45703 0.00000 0.00000 -0.00006 -0.00006 -0.45709 D74 2.68164 0.00000 0.00000 -0.00005 -0.00005 2.68159 D75 -3.12870 0.00000 0.00000 -0.00005 -0.00005 -3.12875 D76 0.00996 0.00000 0.00000 -0.00004 -0.00004 0.00992 D77 -1.20521 0.00000 0.00000 -0.00006 -0.00006 -1.20527 D78 1.93934 0.00000 0.00000 -0.00010 -0.00010 1.93924 D79 3.12877 0.00000 0.00000 -0.00002 -0.00002 3.12875 D80 -0.00987 0.00000 0.00000 -0.00005 -0.00005 -0.00992 D81 0.45718 0.00000 0.00000 -0.00010 -0.00010 0.45709 D82 -2.68146 0.00000 0.00000 -0.00013 -0.00013 -2.68159 D83 0.01611 0.00000 0.00000 0.00002 0.00002 0.01613 D84 -3.12316 0.00000 0.00000 0.00000 0.00000 -3.12316 D85 -0.01614 0.00000 0.00000 0.00001 0.00001 -0.01613 D86 3.12314 0.00000 0.00000 0.00001 0.00001 3.12316 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-1.862610D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3944 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3968 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0995 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4898 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1022 -DE/DX = 0.0 ! ! R6 R(2,17) 2.1704 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3944 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4898 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1022 -DE/DX = 0.0 ! ! R10 R(3,15) 2.1704 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0995 -DE/DX = 0.0 ! ! R12 R(7,8) 1.124 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1262 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5221 -DE/DX = 0.0 ! ! R15 R(10,11) 1.124 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,21) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,19) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,20) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(21,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.1165 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7677 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.3952 -DE/DX = 0.0 ! ! A4 A(1,2,7) 119.6953 -DE/DX = 0.0 ! ! A5 A(1,2,14) 120.482 -DE/DX = 0.0 ! ! A6 A(1,2,17) 92.7331 -DE/DX = 0.0 ! ! A7 A(7,2,14) 115.858 -DE/DX = 0.0 ! ! A8 A(7,2,17) 99.7986 -DE/DX = 0.0 ! ! A9 A(14,2,17) 97.5542 -DE/DX = 0.0 ! ! A10 A(4,3,10) 119.6953 -DE/DX = 0.0 ! ! A11 A(4,3,13) 120.4824 -DE/DX = 0.0 ! ! A12 A(4,3,15) 92.7345 -DE/DX = 0.0 ! ! A13 A(10,3,13) 115.8569 -DE/DX = 0.0 ! ! A14 A(10,3,15) 99.8001 -DE/DX = 0.0 ! ! A15 A(13,3,15) 97.5531 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.1162 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.3949 -DE/DX = 0.0 ! ! A18 A(3,4,6) 120.7679 -DE/DX = 0.0 ! ! A19 A(2,7,8) 110.2469 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.315 -DE/DX = 0.0 ! ! A21 A(2,7,10) 113.5173 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.2846 -DE/DX = 0.0 ! ! A23 A(8,7,10) 110.0254 -DE/DX = 0.0 ! ! A24 A(9,7,10) 109.1564 -DE/DX = 0.0 ! ! A25 A(3,10,7) 113.5178 -DE/DX = 0.0 ! ! A26 A(3,10,11) 110.2452 -DE/DX = 0.0 ! ! A27 A(3,10,12) 107.315 -DE/DX = 0.0 ! ! A28 A(7,10,11) 110.0254 -DE/DX = 0.0 ! ! A29 A(7,10,12) 109.1563 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.2859 -DE/DX = 0.0 ! ! A31 A(3,15,16) 89.6239 -DE/DX = 0.0 ! ! A32 A(3,15,17) 107.4372 -DE/DX = 0.0 ! ! A33 A(3,15,21) 99.5903 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.9822 -DE/DX = 0.0 ! ! A35 A(16,15,21) 120.408 -DE/DX = 0.0 ! ! A36 A(17,15,21) 106.987 -DE/DX = 0.0 ! ! A37 A(2,17,15) 107.4411 -DE/DX = 0.0 ! ! A38 A(2,17,18) 89.6248 -DE/DX = 0.0 ! ! A39 A(2,17,19) 99.59 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9795 -DE/DX = 0.0 ! ! A41 A(15,17,19) 106.9857 -DE/DX = 0.0 ! ! A42 A(18,17,19) 120.4097 -DE/DX = 0.0 ! ! A43 A(17,19,20) 134.8489 -DE/DX = 0.0 ! ! A44 A(17,19,23) 109.0504 -DE/DX = 0.0 ! ! A45 A(20,19,23) 116.1005 -DE/DX = 0.0 ! ! A46 A(15,21,22) 134.8522 -DE/DX = 0.0 ! ! A47 A(15,21,23) 109.0503 -DE/DX = 0.0 ! ! A48 A(22,21,23) 116.0973 -DE/DX = 0.0 ! ! A49 A(19,23,21) 107.918 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -34.3563 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 168.9677 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 68.5502 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 155.3316 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -1.3443 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) -101.7618 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0034 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -170.3501 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 170.3462 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0005 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 156.8366 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -87.8191 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 32.8797 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -45.4458 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 69.8984 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) -169.4027 -DE/DX = 0.0 ! ! D17 D(17,2,7,8) 57.9665 -DE/DX = 0.0 ! ! D18 D(17,2,7,9) 173.3108 -DE/DX = 0.0 ! ! D19 D(17,2,7,10) -65.9904 -DE/DX = 0.0 ! ! D20 D(1,2,17,15) -59.364 -DE/DX = 0.0 ! ! D21 D(1,2,17,18) 68.4981 -DE/DX = 0.0 ! ! D22 D(1,2,17,19) -170.6874 -DE/DX = 0.0 ! ! D23 D(7,2,17,15) 61.4023 -DE/DX = 0.0 ! ! D24 D(7,2,17,18) -170.7356 -DE/DX = 0.0 ! ! D25 D(7,2,17,19) -49.9211 -DE/DX = 0.0 ! ! D26 D(14,2,17,15) 179.3961 -DE/DX = 0.0 ! ! D27 D(14,2,17,18) -52.7417 -DE/DX = 0.0 ! ! D28 D(14,2,17,19) 68.0727 -DE/DX = 0.0 ! ! D29 D(10,3,4,1) 34.3597 -DE/DX = 0.0 ! ! D30 D(10,3,4,6) -155.3312 -DE/DX = 0.0 ! ! D31 D(13,3,4,1) -168.9666 -DE/DX = 0.0 ! ! D32 D(13,3,4,6) 1.3425 -DE/DX = 0.0 ! ! D33 D(15,3,4,1) -68.5495 -DE/DX = 0.0 ! ! D34 D(15,3,4,6) 101.7597 -DE/DX = 0.0 ! ! D35 D(4,3,10,7) -32.8765 -DE/DX = 0.0 ! ! D36 D(4,3,10,11) -156.8324 -DE/DX = 0.0 ! ! D37 D(4,3,10,12) 87.8227 -DE/DX = 0.0 ! ! D38 D(13,3,10,7) 169.4078 -DE/DX = 0.0 ! ! D39 D(13,3,10,11) 45.4519 -DE/DX = 0.0 ! ! D40 D(13,3,10,12) -69.8931 -DE/DX = 0.0 ! ! D41 D(15,3,10,7) 65.9962 -DE/DX = 0.0 ! ! D42 D(15,3,10,11) -57.9597 -DE/DX = 0.0 ! ! D43 D(15,3,10,12) -173.3046 -DE/DX = 0.0 ! ! D44 D(4,3,15,16) -68.4929 -DE/DX = 0.0 ! ! D45 D(4,3,15,17) 59.3708 -DE/DX = 0.0 ! ! D46 D(4,3,15,21) 170.6945 -DE/DX = 0.0 ! ! D47 D(10,3,15,16) 170.7402 -DE/DX = 0.0 ! ! D48 D(10,3,15,17) -61.3961 -DE/DX = 0.0 ! ! D49 D(10,3,15,21) 49.9277 -DE/DX = 0.0 ! ! D50 D(13,3,15,16) 52.7475 -DE/DX = 0.0 ! ! D51 D(13,3,15,17) -179.3888 -DE/DX = 0.0 ! ! D52 D(13,3,15,21) -68.0651 -DE/DX = 0.0 ! ! D53 D(2,7,10,3) -0.0031 -DE/DX = 0.0 ! ! D54 D(2,7,10,11) 124.0723 -DE/DX = 0.0 ! ! D55 D(2,7,10,12) -119.6589 -DE/DX = 0.0 ! ! D56 D(8,7,10,3) -124.0803 -DE/DX = 0.0 ! ! D57 D(8,7,10,11) -0.0049 -DE/DX = 0.0 ! ! D58 D(8,7,10,12) 116.2639 -DE/DX = 0.0 ! ! D59 D(9,7,10,3) 119.6524 -DE/DX = 0.0 ! ! D60 D(9,7,10,11) -116.2723 -DE/DX = 0.0 ! ! D61 D(9,7,10,12) -0.0034 -DE/DX = 0.0 ! ! D62 D(3,15,17,2) -0.0039 -DE/DX = 0.0 ! ! D63 D(3,15,17,18) -102.6897 -DE/DX = 0.0 ! ! D64 D(3,15,17,19) 106.1702 -DE/DX = 0.0 ! ! D65 D(16,15,17,2) 102.6788 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) -0.007 -DE/DX = 0.0 ! ! D67 D(16,15,17,19) -151.1472 -DE/DX = 0.0 ! ! D68 D(21,15,17,2) -106.1771 -DE/DX = 0.0 ! ! D69 D(21,15,17,18) 151.1371 -DE/DX = 0.0 ! ! D70 D(21,15,17,19) -0.0031 -DE/DX = 0.0 ! ! D71 D(3,15,21,22) 69.0608 -DE/DX = 0.0 ! ! D72 D(3,15,21,23) -111.107 -DE/DX = 0.0 ! ! D73 D(16,15,21,22) -26.1858 -DE/DX = 0.0 ! ! D74 D(16,15,21,23) 153.6464 -DE/DX = 0.0 ! ! D75 D(17,15,21,22) -179.2614 -DE/DX = 0.0 ! ! D76 D(17,15,21,23) 0.5709 -DE/DX = 0.0 ! ! D77 D(2,17,19,20) -69.0533 -DE/DX = 0.0 ! ! D78 D(2,17,19,23) 111.1159 -DE/DX = 0.0 ! ! D79 D(15,17,19,20) 179.2651 -DE/DX = 0.0 ! ! D80 D(15,17,19,23) -0.5657 -DE/DX = 0.0 ! ! D81 D(18,17,19,20) 26.1947 -DE/DX = 0.0 ! ! D82 D(18,17,19,23) -153.6362 -DE/DX = 0.0 ! ! D83 D(17,19,23,21) 0.9228 -DE/DX = 0.0 ! ! D84 D(20,19,23,21) -178.9437 -DE/DX = 0.0 ! ! D85 D(15,21,23,19) -0.9247 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 20 16:30:37 2014.