Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6784. 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 15-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_ frequ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,tight,ts,noeigen,modredundant) freq am1 geom=connectivit y integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,7=10,11=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 -3.76719 6.41114 -1.47004 C -4.36774 4.09333 -0.43745 C -5.49413 4.92933 -0.58824 C -5.20836 6.18494 -1.11157 H -3.49827 7.39326 -1.88509 H -4.63633 3.11088 -0.02279 H -6.52736 4.73256 -0.26701 H -5.97269 6.96985 -1.20558 C -4.01381 4.61676 -2.88806 H -3.07263 5.11532 -2.78547 C -4.37247 3.4022 -2.24807 H -3.77348 2.81506 -1.58369 C -5.16331 5.02084 -3.70672 C -5.78698 3.11441 -2.73113 O -6.38636 2.03596 -2.48361 O -5.11925 5.98387 -4.51555 O -6.35501 4.20693 -3.49448 C -2.46995 5.96731 -0.88813 H -1.71739 6.42854 -0.2833 H -2.10593 5.85745 -1.88828 C -2.92338 4.61656 -0.3587 H -2.30339 4.45672 0.4986 H -2.69367 3.88619 -1.10615 Add virtual bond connecting atoms H20 and H10 Dist= 2.86D+00. Add virtual bond connecting atoms H23 and H12 Dist= 3.01D+00. The following ModRedundant input section has been read: GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5022 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.4894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4108 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.5382 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.39 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0998 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0996 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4189 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.4679 calculate D2E/DX2 analytically ! ! R13 R(10,20) 1.5134 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.5222 calculate D2E/DX2 analytically ! ! R16 R(12,23) 1.5942 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2584 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.4586 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2584 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.4488 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.52 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 117.3345 calculate D2E/DX2 analytically ! ! A2 A(4,1,18) 134.224 calculate D2E/DX2 analytically ! ! A3 A(5,1,18) 101.5725 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 112.0059 calculate D2E/DX2 analytically ! ! A5 A(3,2,21) 123.6135 calculate D2E/DX2 analytically ! ! A6 A(6,2,21) 120.9255 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 114.2914 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 127.7963 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 117.6938 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 115.0303 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 122.6137 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 122.2815 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 125.3043 calculate D2E/DX2 analytically ! ! A14 A(10,9,13) 127.8795 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 106.812 calculate D2E/DX2 analytically ! ! A16 A(9,10,20) 147.9099 calculate D2E/DX2 analytically ! ! A17 A(9,11,12) 127.4626 calculate D2E/DX2 analytically ! ! A18 A(9,11,14) 104.6895 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 127.8435 calculate D2E/DX2 analytically ! ! A20 A(11,12,23) 101.3318 calculate D2E/DX2 analytically ! ! A21 A(9,13,16) 122.7995 calculate D2E/DX2 analytically ! ! A22 A(9,13,17) 113.892 calculate D2E/DX2 analytically ! ! A23 A(16,13,17) 123.3085 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 122.8352 calculate D2E/DX2 analytically ! ! A25 A(11,14,17) 112.891 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 124.2738 calculate D2E/DX2 analytically ! ! A27 A(13,17,14) 100.2025 calculate D2E/DX2 analytically ! ! A28 A(1,18,19) 134.8268 calculate D2E/DX2 analytically ! ! A29 A(1,18,20) 87.8058 calculate D2E/DX2 analytically ! ! A30 A(1,18,21) 98.11 calculate D2E/DX2 analytically ! ! A31 A(19,18,20) 109.4712 calculate D2E/DX2 analytically ! ! A32 A(19,18,21) 113.3275 calculate D2E/DX2 analytically ! ! A33 A(20,18,21) 109.622 calculate D2E/DX2 analytically ! ! A34 A(10,20,18) 112.7792 calculate D2E/DX2 analytically ! ! A35 A(2,21,18) 124.3707 calculate D2E/DX2 analytically ! ! A36 A(2,21,22) 122.2942 calculate D2E/DX2 analytically ! ! A37 A(2,21,23) 86.195 calculate D2E/DX2 analytically ! ! A38 A(18,21,22) 103.826 calculate D2E/DX2 analytically ! ! A39 A(18,21,23) 107.4119 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A41 A(12,23,21) 121.4985 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.8417 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -2.9167 calculate D2E/DX2 analytically ! ! D3 D(18,1,4,3) -34.936 calculate D2E/DX2 analytically ! ! D4 D(18,1,4,8) 141.9891 calculate D2E/DX2 analytically ! ! D5 D(4,1,18,19) -102.8559 calculate D2E/DX2 analytically ! ! D6 D(4,1,18,20) 141.5338 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,21) 32.0224 calculate D2E/DX2 analytically ! ! D8 D(5,1,18,19) 45.7229 calculate D2E/DX2 analytically ! ! D9 D(5,1,18,20) -69.8874 calculate D2E/DX2 analytically ! ! D10 D(5,1,18,21) -179.3988 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -179.9181 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 5.6302 calculate D2E/DX2 analytically ! ! D13 D(21,2,3,4) 20.974 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,7) -153.4777 calculate D2E/DX2 analytically ! ! D15 D(3,2,21,18) -21.8126 calculate D2E/DX2 analytically ! ! D16 D(3,2,21,22) 118.9735 calculate D2E/DX2 analytically ! ! D17 D(3,2,21,23) -130.3454 calculate D2E/DX2 analytically ! ! D18 D(6,2,21,18) -179.1427 calculate D2E/DX2 analytically ! ! D19 D(6,2,21,22) -38.3566 calculate D2E/DX2 analytically ! ! D20 D(6,2,21,23) 72.3245 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 2.1647 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) -174.7716 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 177.2149 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 0.2785 calculate D2E/DX2 analytically ! ! D25 D(11,9,10,20) -66.0782 calculate D2E/DX2 analytically ! ! D26 D(13,9,10,20) 114.7663 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) -0.0196 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) -179.3037 calculate D2E/DX2 analytically ! ! D29 D(13,9,11,12) 179.2841 calculate D2E/DX2 analytically ! ! D30 D(13,9,11,14) 0.0 calculate D2E/DX2 analytically ! ! D31 D(10,9,13,16) 7.1182 calculate D2E/DX2 analytically ! ! D32 D(10,9,13,17) -172.8076 calculate D2E/DX2 analytically ! ! D33 D(11,9,13,16) -172.1618 calculate D2E/DX2 analytically ! ! D34 D(11,9,13,17) 7.9124 calculate D2E/DX2 analytically ! ! D35 D(9,10,20,18) -0.0296 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,23) 20.1286 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,23) -160.7483 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 172.1586 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,17) -7.9062 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) -7.1218 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,17) 172.8134 calculate D2E/DX2 analytically ! ! D42 D(11,12,23,21) 78.7113 calculate D2E/DX2 analytically ! ! D43 D(9,13,17,14) -12.0006 calculate D2E/DX2 analytically ! ! D44 D(16,13,17,14) 168.074 calculate D2E/DX2 analytically ! ! D45 D(11,14,17,13) 11.83 calculate D2E/DX2 analytically ! ! D46 D(15,14,17,13) -168.236 calculate D2E/DX2 analytically ! ! D47 D(1,18,20,10) -47.1121 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,10) 175.6033 calculate D2E/DX2 analytically ! ! D49 D(21,18,20,10) 50.7171 calculate D2E/DX2 analytically ! ! D50 D(1,18,21,2) -2.9145 calculate D2E/DX2 analytically ! ! D51 D(1,18,21,22) -149.5221 calculate D2E/DX2 analytically ! ! D52 D(1,18,21,23) 94.5688 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,2) 143.9027 calculate D2E/DX2 analytically ! ! D54 D(19,18,21,22) -2.7049 calculate D2E/DX2 analytically ! ! D55 D(19,18,21,23) -118.614 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,2) -93.4729 calculate D2E/DX2 analytically ! ! D57 D(20,18,21,22) 119.9195 calculate D2E/DX2 analytically ! ! D58 D(20,18,21,23) 4.0104 calculate D2E/DX2 analytically ! ! D59 D(2,21,23,12) -6.5435 calculate D2E/DX2 analytically ! ! D60 D(18,21,23,12) -131.4407 calculate D2E/DX2 analytically ! ! D61 D(22,21,23,12) 116.4411 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 137 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 -3.767193 6.411141 -1.470042 2 6 0 -4.367743 4.093334 -0.437445 3 6 0 -5.494127 4.929331 -0.588242 4 6 0 -5.208358 6.184943 -1.111573 5 1 0 -3.498268 7.393261 -1.885088 6 1 0 -4.636329 3.110880 -0.022787 7 1 0 -6.527358 4.732560 -0.267012 8 1 0 -5.972694 6.969853 -1.205578 9 6 0 -4.013809 4.616756 -2.888063 10 1 0 -3.072632 5.115315 -2.785473 11 6 0 -4.372467 3.402195 -2.248066 12 1 0 -3.773483 2.815063 -1.583690 13 6 0 -5.163309 5.020839 -3.706722 14 6 0 -5.786977 3.114406 -2.731129 15 8 0 -6.386362 2.035962 -2.483610 16 8 0 -5.119254 5.983868 -4.515551 17 8 0 -6.355006 4.206927 -3.494478 18 6 0 -2.469954 5.967312 -0.888125 19 1 0 -1.717387 6.428542 -0.283304 20 1 0 -2.105927 5.857448 -1.888282 21 6 0 -2.923377 4.616564 -0.358703 22 1 0 -2.303394 4.456723 0.498601 23 1 0 -2.693667 3.886188 -1.106155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.607517 0.000000 3 C 2.440417 1.410805 0.000000 4 C 1.502206 2.352851 1.390000 0.000000 5 H 1.099610 3.706908 3.425815 2.232211 0.000000 6 H 3.706975 1.099680 2.088617 3.310972 4.806468 7 H 3.447235 2.258671 1.099761 2.135991 4.344293 8 H 2.290488 3.382344 2.184916 1.099604 2.600729 9 C 2.300309 2.530764 2.752857 2.653691 2.996785 10 H 1.972800 2.869668 3.275065 2.916740 2.486140 11 C 3.166296 1.938051 2.518984 3.119939 4.101778 12 H 3.597879 1.816866 2.902010 3.692947 4.596355 13 C 2.980741 3.490180 3.137313 2.844638 3.423316 14 C 4.066735 2.869410 2.823417 3.519369 4.925705 15 O 5.198996 3.534742 3.572127 4.525950 6.115551 16 O 3.359428 4.557393 4.083667 3.411076 3.396074 17 O 3.956473 3.647954 3.115957 3.302361 4.572068 18 C 1.489442 2.704904 3.211379 2.756111 2.021062 19 H 2.368619 3.535724 4.074848 3.596144 2.582234 20 H 1.800363 3.214473 3.745852 3.214904 2.073004 21 C 2.273237 1.538233 2.599859 2.871892 3.220310 22 H 3.136561 2.295598 3.403728 3.744092 3.966479 23 H 2.767718 1.814555 3.032978 3.407048 3.681532 6 7 8 9 10 6 H 0.000000 7 H 2.503095 0.000000 8 H 4.251651 2.488782 0.000000 9 C 3.296210 3.633352 3.493573 0.000000 10 H 3.754376 4.292351 3.787576 1.070000 0.000000 11 C 2.259723 3.215276 4.046688 1.418940 2.216565 12 H 1.807880 3.604756 4.716119 2.237240 2.688240 13 C 4.182944 3.711514 3.272534 1.467936 2.286603 14 C 2.942638 3.039484 4.150454 2.329337 3.372575 15 O 3.205263 3.493541 5.113489 3.528894 4.533690 16 O 5.354643 4.647431 3.557591 2.395771 2.817128 17 O 4.025891 3.274527 3.608183 2.452937 3.478769 18 C 3.687979 4.286364 3.657191 2.864828 2.165421 19 H 4.426621 5.100240 4.387624 3.916745 3.134024 20 H 4.174523 4.841792 4.081105 2.485738 1.513351 21 C 2.305239 3.607013 3.943792 2.754397 2.481984 22 H 2.743306 4.301643 4.762752 3.797450 3.436658 23 H 2.355572 4.014685 4.502320 2.334888 2.115297 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.317998 3.362190 0.000000 14 C 1.522174 2.336746 2.230522 0.000000 15 O 2.444964 2.871235 3.449834 1.258400 0.000000 16 O 3.516279 4.521972 1.258400 3.444390 4.617392 17 O 2.476206 3.500379 1.458644 1.448778 2.394979 18 C 3.471140 3.481332 4.011789 4.747460 5.774022 19 H 4.479789 4.356118 5.057252 5.791106 6.777569 20 H 3.360791 3.482762 3.654343 4.667419 5.768908 21 C 2.672872 2.338521 4.048452 4.010622 4.813211 22 H 3.596842 3.031856 5.116843 4.936429 5.605738 23 H 2.087241 1.594161 3.761584 3.578373 4.353931 16 17 18 19 20 16 O 0.000000 17 O 2.393156 0.000000 18 C 4.491912 4.998565 0.000000 19 H 5.448151 6.062567 1.070000 0.000000 20 H 3.999833 4.833090 1.070000 1.747303 0.000000 21 C 4.895996 4.666579 1.520000 2.177926 2.132518 22 H 5.950039 5.694088 2.057336 2.200648 2.774570 23 H 4.680568 4.383191 2.104439 2.844956 2.200689 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.794896 0.933831 0.366620 2 6 0 0.850689 -1.495485 0.288904 3 6 0 0.433737 -0.786836 1.435350 4 6 0 0.939767 0.504692 1.524729 5 1 0 2.217333 1.948524 0.399590 6 1 0 0.428089 -2.510167 0.255341 7 1 0 -0.159681 -1.162963 2.281434 8 1 0 0.768444 1.143054 2.403519 9 6 0 -0.057717 0.525260 -0.934271 10 1 0 0.865143 0.845281 -1.371096 11 6 0 -0.524993 -0.813924 -0.893896 12 1 0 -0.039921 -1.684502 -1.283383 13 6 0 -1.083075 1.352416 -0.286747 14 6 0 -1.873025 -0.731374 -0.191751 15 8 0 -2.655874 -1.712358 -0.100165 16 8 0 -1.042731 2.610167 -0.284171 17 8 0 -2.146031 0.583782 0.351194 18 6 0 2.762890 0.235999 -0.524703 19 1 0 3.829861 0.192480 -0.592375 20 1 0 2.377835 0.821813 -1.333068 21 6 0 2.103266 -1.133413 -0.527256 22 1 0 2.922069 -1.811411 -0.648832 23 1 0 1.469303 -1.181833 -1.387864 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2872472 0.8271655 0.6383339 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 468.6762829066 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) = 0.155357769944 A.U. after 17 cycles NFock= 16 Conv=0.50D-08 -V/T= 1.0033 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=1.23D-02 Max=1.25D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.76D-03 Max=3.28D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.52D-04 Max=8.26D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.44D-04 Max=2.40D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.85D-05 Max=7.47D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.04D-05 Max=1.75D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.19D-06 Max=2.91D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=4.12D-07 Max=5.03D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 61 RMS=8.73D-08 Max=1.47D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 23 RMS=2.16D-08 Max=4.01D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=4.96D-09 Max=5.81D-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 -- -1.55289 -1.45175 -1.40875 -1.35024 -1.25262 Alpha occ. eigenvalues -- -1.21944 -1.15327 -0.95469 -0.90232 -0.88774 Alpha occ. eigenvalues -- -0.81920 -0.81513 -0.68901 -0.67241 -0.64911 Alpha occ. eigenvalues -- -0.62675 -0.62532 -0.62438 -0.58176 -0.56852 Alpha occ. eigenvalues -- -0.55570 -0.55101 -0.53117 -0.52663 -0.49933 Alpha occ. eigenvalues -- -0.49488 -0.47795 -0.45546 -0.44750 -0.43443 Alpha occ. eigenvalues -- -0.42485 -0.42170 -0.36680 -0.32741 Alpha virt. eigenvalues -- -0.05037 -0.02337 0.02181 0.04246 0.05119 Alpha virt. eigenvalues -- 0.06276 0.07434 0.07960 0.10617 0.10791 Alpha virt. eigenvalues -- 0.11336 0.12376 0.13122 0.13301 0.13465 Alpha virt. eigenvalues -- 0.13917 0.14015 0.14350 0.14846 0.15536 Alpha virt. eigenvalues -- 0.16004 0.16454 0.16902 0.17913 0.18037 Alpha virt. eigenvalues -- 0.18627 0.21664 0.22434 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.094931 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.086659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.187363 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137862 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890262 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863387 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.837335 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836117 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.268884 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.804348 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.184036 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.797894 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.680314 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.688617 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.274598 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.283400 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.199097 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.146994 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.851848 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.912913 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.162014 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884696 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.926432 Mulliken charges: 1 1 C -0.094931 2 C -0.086659 3 C -0.187363 4 C -0.137862 5 H 0.109738 6 H 0.136613 7 H 0.162665 8 H 0.163883 9 C -0.268884 10 H 0.195652 11 C -0.184036 12 H 0.202106 13 C 0.319686 14 C 0.311383 15 O -0.274598 16 O -0.283400 17 O -0.199097 18 C -0.146994 19 H 0.148152 20 H 0.087087 21 C -0.162014 22 H 0.115304 23 H 0.073568 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014807 2 C 0.049954 3 C -0.024699 4 C 0.026021 9 C -0.073232 11 C 0.018071 13 C 0.319686 14 C 0.311383 15 O -0.274598 16 O -0.283400 17 O -0.199097 18 C 0.088246 21 C 0.026858 APT charges: 1 1 C -0.094931 2 C -0.086659 3 C -0.187363 4 C -0.137862 5 H 0.109738 6 H 0.136613 7 H 0.162665 8 H 0.163883 9 C -0.268884 10 H 0.195652 11 C -0.184036 12 H 0.202106 13 C 0.319686 14 C 0.311383 15 O -0.274598 16 O -0.283400 17 O -0.199097 18 C -0.146994 19 H 0.148152 20 H 0.087087 21 C -0.162014 22 H 0.115304 23 H 0.073568 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014807 2 C 0.049954 3 C -0.024699 4 C 0.026021 9 C -0.073232 11 C 0.018071 13 C 0.319686 14 C 0.311383 15 O -0.274598 16 O -0.283400 17 O -0.199097 18 C 0.088246 21 C 0.026858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.9593 Y= -1.9920 Z= -0.6885 Tot= 6.3210 N-N= 4.686762829066D+02 E-N=-8.394886208733D+02 KE=-4.691299179063D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 88.468 23.388 111.381 -0.875 0.169 67.447 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 -0.103447243 0.070623221 0.042301573 2 6 -0.033556230 0.031016317 0.046533375 3 6 0.015315675 0.031711253 0.020223751 4 6 0.093436145 0.009767099 -0.002685102 5 1 -0.017987081 0.007544426 -0.018522697 6 1 0.009186991 -0.003732052 0.021084563 7 1 0.003564865 -0.011652052 -0.003403546 8 1 0.006864627 -0.002574192 -0.010643148 9 6 -0.020037911 -0.031658831 -0.002478822 10 1 0.009784715 -0.009561692 -0.040562298 11 6 -0.034333525 0.049906408 -0.032717756 12 1 0.011025941 -0.052320698 -0.029333818 13 6 -0.001067961 0.061103327 -0.048423862 14 6 -0.024433462 -0.056625760 0.022187283 15 8 0.018226273 0.074249587 -0.026112660 16 8 -0.029070030 -0.056411031 0.037589981 17 8 0.072943530 -0.019617977 0.015928397 18 6 -0.083729942 -0.053371088 -0.000233760 19 1 0.000547285 0.028321661 0.019926650 20 1 0.060203746 -0.007380278 -0.031073909 21 6 -0.013473775 -0.019854241 0.001727105 22 1 -0.001063344 -0.014061228 0.038824965 23 1 0.061100711 -0.025422179 -0.020136265 ------------------------------------------------------------------- Cartesian Forces: Max 0.103447243 RMS 0.037413575 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.113619701 RMS 0.032738040 Search for a saddle point. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.32508 -0.01951 -0.00321 0.00400 0.00895 Eigenvalues --- 0.00991 0.01296 0.01373 0.01568 0.01793 Eigenvalues --- 0.02047 0.02168 0.02571 0.02763 0.02816 Eigenvalues --- 0.03151 0.03493 0.04348 0.04691 0.04867 Eigenvalues --- 0.05182 0.06267 0.07242 0.08052 0.08893 Eigenvalues --- 0.09873 0.10473 0.10623 0.11112 0.11356 Eigenvalues --- 0.11998 0.14292 0.16240 0.16300 0.17024 Eigenvalues --- 0.19102 0.19460 0.21489 0.22329 0.24506 Eigenvalues --- 0.25874 0.27642 0.31405 0.33261 0.35000 Eigenvalues --- 0.35069 0.35946 0.36356 0.36892 0.37948 Eigenvalues --- 0.40254 0.40443 0.40982 0.41688 0.42219 Eigenvalues --- 0.47238 0.49143 0.50187 0.58831 0.68603 Eigenvalues --- 0.95503 0.97056 1.25462 Eigenvectors required to have negative eigenvalues: A16 A41 R1 R11 R4 1 -0.33651 -0.30334 0.27828 0.27766 0.25175 R16 R7 A20 D42 R13 1 -0.21919 -0.21837 -0.19465 -0.19355 -0.16124 RFO step: Lambda0=4.464187331D-02 Lambda=-1.82365709D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.06240420 RMS(Int)= 0.00336580 Iteration 2 RMS(Cart)= 0.00926245 RMS(Int)= 0.00167802 Iteration 3 RMS(Cart)= 0.00004872 RMS(Int)= 0.00167785 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00167785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83876 -0.09703 0.00000 -0.04317 -0.04313 2.79563 R2 2.07796 0.00933 0.00000 0.00346 0.00346 2.08143 R3 2.81464 0.03684 0.00000 0.01474 0.01395 2.82859 R4 2.66604 -0.00492 0.00000 0.01722 0.01773 2.68376 R5 2.07809 0.00904 0.00000 0.00449 0.00449 2.08259 R6 2.90684 -0.01573 0.00000 -0.01199 -0.01172 2.89512 R7 2.62672 0.00385 0.00000 -0.02151 -0.02093 2.60579 R8 2.07825 -0.00226 0.00000 -0.00056 -0.00056 2.07769 R9 2.07795 -0.00570 0.00000 -0.00134 -0.00134 2.07661 R10 2.02201 -0.00154 0.00000 -0.00282 -0.00087 2.02114 R11 2.68141 -0.00480 0.00000 0.02146 0.02150 2.70291 R12 2.77400 -0.00113 0.00000 0.00690 0.00740 2.78140 R13 2.85982 0.01713 0.00000 -0.02136 -0.01925 2.84057 R14 2.02201 0.04915 0.00000 0.01257 0.01016 2.03217 R15 2.87649 -0.02179 0.00000 -0.01703 -0.01730 2.85919 R16 3.01253 0.04738 0.00000 0.04088 0.03909 3.05162 R17 2.37803 -0.06835 0.00000 -0.02672 -0.02672 2.35131 R18 2.75644 -0.04339 0.00000 -0.03513 -0.03506 2.72138 R19 2.37803 -0.07745 0.00000 -0.02802 -0.02802 2.35001 R20 2.73779 -0.04167 0.00000 -0.03037 -0.03110 2.70669 R21 2.02201 0.02386 0.00000 0.01736 0.01736 2.03936 R22 2.02201 0.08523 0.00000 0.03727 0.03748 2.05948 R23 2.87238 0.03563 0.00000 0.00335 0.00310 2.87549 R24 2.02201 0.03259 0.00000 0.02273 0.02273 2.04473 R25 2.02201 0.11362 0.00000 0.03866 0.03876 2.06077 A1 2.04787 -0.01011 0.00000 -0.00718 -0.00690 2.04097 A2 2.34265 -0.03324 0.00000 -0.05070 -0.05234 2.29031 A3 1.77277 0.04038 0.00000 0.04261 0.04339 1.81616 A4 1.95487 0.01911 0.00000 0.02017 0.02029 1.97516 A5 2.15746 -0.01315 0.00000 -0.01884 -0.01946 2.13800 A6 2.11055 -0.01041 0.00000 -0.01002 -0.00996 2.10058 A7 1.99476 0.01839 0.00000 0.01301 0.01329 2.00805 A8 2.23047 -0.01979 0.00000 -0.02625 -0.02652 2.20394 A9 2.05414 0.00216 0.00000 0.01455 0.01440 2.06854 A10 2.00766 0.01870 0.00000 0.01213 0.01196 2.01962 A11 2.14001 -0.01635 0.00000 -0.01536 -0.01537 2.12464 A12 2.13422 -0.00211 0.00000 0.00438 0.00430 2.13852 A13 2.18697 -0.02246 0.00000 0.03371 0.03676 2.22373 A14 2.23192 0.01576 0.00000 -0.03060 -0.03410 2.19782 A15 1.86422 0.00665 0.00000 -0.00389 -0.00555 1.85867 A16 2.58151 0.01050 0.00000 -0.19168 -0.18852 2.39299 A17 2.22464 0.00852 0.00000 0.03067 0.03017 2.25482 A18 1.82718 -0.00283 0.00000 0.00010 0.00099 1.82817 A19 2.23129 -0.00577 0.00000 -0.03079 -0.03121 2.20008 A20 1.76857 0.02050 0.00000 0.00149 0.00102 1.76960 A21 2.14326 0.04638 0.00000 0.04479 0.04432 2.18757 A22 1.98779 -0.02685 0.00000 -0.01840 -0.01750 1.97029 A23 2.15214 -0.01952 0.00000 -0.02638 -0.02685 2.12529 A24 2.14388 0.03368 0.00000 0.04193 0.04198 2.18586 A25 1.97032 -0.01272 0.00000 -0.01110 -0.01121 1.95911 A26 2.16899 -0.02096 0.00000 -0.03083 -0.03078 2.13820 A27 1.74886 0.03634 0.00000 0.03322 0.03319 1.78206 A28 2.35317 -0.04937 0.00000 -0.04156 -0.04091 2.31226 A29 1.53250 0.04782 0.00000 0.05305 0.05189 1.58439 A30 1.71234 0.03222 0.00000 0.03573 0.03744 1.74978 A31 1.91063 -0.02576 0.00000 -0.01767 -0.01642 1.89422 A32 1.97794 0.00350 0.00000 0.00004 -0.00231 1.97563 A33 1.91326 0.00324 0.00000 -0.02657 -0.02631 1.88696 A34 1.96837 0.09837 0.00000 0.06755 0.06667 2.03504 A35 2.17068 -0.02933 0.00000 -0.02776 -0.02907 2.14161 A36 2.13444 -0.03631 0.00000 -0.03255 -0.03172 2.10272 A37 1.50439 0.08780 0.00000 0.05510 0.05690 1.56129 A38 1.81210 0.04347 0.00000 0.03665 0.03579 1.84789 A39 1.87469 -0.05314 0.00000 -0.01276 -0.01082 1.86387 A40 1.91063 -0.01440 0.00000 -0.01518 -0.01700 1.89364 A41 2.12055 0.10570 0.00000 -0.05086 -0.04547 2.07508 D1 -3.13883 -0.00220 0.00000 -0.02823 -0.02754 3.11681 D2 -0.05091 0.00257 0.00000 -0.00436 -0.00401 -0.05491 D3 -0.60975 0.00541 0.00000 -0.04740 -0.04584 -0.65559 D4 2.47818 0.01019 0.00000 -0.02353 -0.02231 2.45587 D5 -1.79517 0.00720 0.00000 0.03623 0.03699 -1.75819 D6 2.47023 0.01481 0.00000 0.02282 0.02454 2.49477 D7 0.55890 0.00464 0.00000 0.04201 0.04098 0.59987 D8 0.79801 0.00558 0.00000 0.01197 0.01254 0.81055 D9 -1.21977 0.01319 0.00000 -0.00144 0.00009 -1.21968 D10 -3.13110 0.00302 0.00000 0.01774 0.01653 -3.11457 D11 -3.14016 0.00054 0.00000 0.00907 0.00878 -3.13138 D12 0.09827 -0.00953 0.00000 -0.00862 -0.00821 0.09005 D13 0.36607 0.01492 0.00000 0.03550 0.03561 0.40167 D14 -2.67869 0.00485 0.00000 0.01781 0.01861 -2.66008 D15 -0.38070 0.00417 0.00000 -0.03348 -0.03277 -0.41347 D16 2.07648 -0.02144 0.00000 -0.06424 -0.06333 2.01315 D17 -2.27496 0.01239 0.00000 -0.05199 -0.05328 -2.32824 D18 -3.12663 0.01407 0.00000 -0.01047 -0.00982 -3.13645 D19 -0.66945 -0.01154 0.00000 -0.04124 -0.04038 -0.70983 D20 1.26230 0.02229 0.00000 -0.02898 -0.03034 1.23196 D21 0.03778 -0.00146 0.00000 0.01366 0.01450 0.05228 D22 -3.05034 -0.00573 0.00000 -0.00945 -0.00857 -3.05891 D23 3.09298 0.00610 0.00000 0.02701 0.02765 3.12064 D24 0.00486 0.00183 0.00000 0.00390 0.00458 0.00944 D25 -1.15328 0.01739 0.00000 0.01039 0.00723 -1.14605 D26 2.00305 0.02219 0.00000 0.08933 0.08636 2.08941 D27 -0.00034 0.00361 0.00000 0.05926 0.05928 0.05894 D28 -3.12944 0.00998 0.00000 0.06150 0.06283 -3.06661 D29 3.12910 -0.00023 0.00000 -0.00611 -0.00780 3.12130 D30 0.00000 0.00614 0.00000 -0.00387 -0.00426 -0.00426 D31 0.12424 -0.00523 0.00000 -0.05498 -0.05361 0.07063 D32 -3.01606 -0.01389 0.00000 -0.06531 -0.06317 -3.07924 D33 -3.00479 -0.00091 0.00000 0.01201 0.01155 -2.99324 D34 0.13810 -0.00957 0.00000 0.00168 0.00198 0.14008 D35 -0.00052 0.00097 0.00000 -0.14050 -0.13760 -0.13812 D36 0.35131 0.03623 0.00000 0.05340 0.05368 0.40499 D37 -2.80559 0.02848 0.00000 0.05102 0.04981 -2.75578 D38 3.00473 -0.00151 0.00000 -0.00002 -0.00044 3.00429 D39 -0.13799 -0.00220 0.00000 0.00495 0.00533 -0.13266 D40 -0.12430 0.00476 0.00000 0.00163 0.00237 -0.12192 D41 3.01616 0.00406 0.00000 0.00661 0.00815 3.02431 D42 1.37377 0.04985 0.00000 -0.09589 -0.08946 1.28431 D43 -0.20945 0.00421 0.00000 -0.00243 -0.00269 -0.21214 D44 2.93344 -0.00457 0.00000 -0.01288 -0.01193 2.92152 D45 0.20647 0.00220 0.00000 0.00107 0.00088 0.20735 D46 -2.93627 0.00154 0.00000 0.00619 0.00653 -2.92974 D47 -0.82226 -0.05798 0.00000 0.07933 0.08509 -0.73717 D48 3.06486 -0.01772 0.00000 0.10577 0.11098 -3.10735 D49 0.88518 -0.00679 0.00000 0.13580 0.14142 1.02661 D50 -0.05087 -0.00898 0.00000 -0.00567 -0.00581 -0.05668 D51 -2.60965 0.03389 0.00000 0.03870 0.03926 -2.57040 D52 1.65054 0.05246 0.00000 0.04414 0.04657 1.69710 D53 2.51158 -0.04373 0.00000 -0.02893 -0.02864 2.48294 D54 -0.04721 -0.00086 0.00000 0.01543 0.01643 -0.03078 D55 -2.07021 0.01771 0.00000 0.02088 0.02374 -2.04647 D56 -1.63141 -0.07223 0.00000 -0.07143 -0.06985 -1.70126 D57 2.09299 -0.02936 0.00000 -0.02707 -0.02479 2.06820 D58 0.06999 -0.01079 0.00000 -0.02162 -0.01748 0.05252 D59 -0.11421 0.02904 0.00000 0.08317 0.08239 -0.03182 D60 -2.29407 0.03786 0.00000 0.09575 0.09522 -2.19885 D61 2.03228 0.02120 0.00000 0.06687 0.06726 2.09954 Item Value Threshold Converged? Maximum Force 0.113620 0.000015 NO RMS Force 0.032738 0.000010 NO Maximum Displacement 0.239994 0.000060 NO RMS Displacement 0.061317 0.000040 NO Predicted change in Energy=-5.969734D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.824334 6.382137 -1.517582 2 6 0 -4.377685 4.068245 -0.411896 3 6 0 -5.498864 4.929828 -0.544416 4 6 0 -5.224101 6.165873 -1.090436 5 1 0 -3.587825 7.354047 -1.978703 6 1 0 -4.633873 3.086255 0.017747 7 1 0 -6.520586 4.726649 -0.192814 8 1 0 -5.983780 6.954976 -1.178635 9 6 0 -3.952349 4.638289 -2.921475 10 1 0 -2.993709 5.112468 -2.912473 11 6 0 -4.327180 3.423659 -2.265747 12 1 0 -3.746174 2.796115 -1.613785 13 6 0 -5.118789 5.063579 -3.711980 14 6 0 -5.753069 3.172899 -2.705269 15 8 0 -6.405996 2.141321 -2.468623 16 8 0 -5.128580 5.995838 -4.535981 17 8 0 -6.292526 4.271726 -3.448980 18 6 0 -2.528637 5.942868 -0.910380 19 1 0 -1.797215 6.454805 -0.304094 20 1 0 -2.103612 5.777769 -1.900243 21 6 0 -2.940103 4.593078 -0.341033 22 1 0 -2.350089 4.457834 0.555835 23 1 0 -2.639996 3.839150 -1.069555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.623516 0.000000 3 C 2.420806 1.420186 0.000000 4 C 1.479382 2.361541 1.378927 0.000000 5 H 1.101444 3.724951 3.403834 2.208659 0.000000 6 H 3.724974 1.102057 2.112581 3.325731 4.826394 7 H 3.430076 2.252447 1.099465 2.134939 4.323621 8 H 2.259698 3.391260 2.176833 1.098897 2.557335 9 C 2.242389 2.608419 2.850809 2.702512 2.897765 10 H 2.060999 3.042807 3.452079 3.066615 2.499916 11 C 3.092765 1.963366 2.569896 3.115375 4.009612 12 H 3.588164 1.860553 2.961115 3.716643 4.575258 13 C 2.868726 3.525689 3.193087 2.845810 3.254896 14 C 3.928082 2.820086 2.796552 3.441712 4.764261 15 O 5.055095 3.472349 3.507312 4.415121 5.945976 16 O 3.310742 4.613841 4.148021 3.451060 3.279989 17 O 3.778373 3.596095 3.082124 3.208123 4.356354 18 C 1.496824 2.679865 3.159497 2.710660 2.062673 19 H 2.363693 3.516549 4.010674 3.527798 2.611366 20 H 1.863484 3.210772 3.752999 3.247131 2.166495 21 C 2.316650 1.532030 2.588826 2.872618 3.274822 22 H 3.189891 2.280226 3.368696 3.726601 4.042762 23 H 2.840805 1.872048 3.104589 3.477309 3.752258 6 7 8 9 10 6 H 0.000000 7 H 2.508967 0.000000 8 H 4.268558 2.495084 0.000000 9 C 3.392980 3.748232 3.539950 0.000000 10 H 3.921972 4.470375 3.916829 1.069540 0.000000 11 C 2.328572 3.287227 4.049239 1.430316 2.246881 12 H 1.879916 3.666536 4.742612 2.268517 2.760124 13 C 4.249214 3.803036 3.277717 1.471853 2.271028 14 C 2.945322 3.052155 4.085089 2.331675 3.379190 15 O 3.196147 3.446210 5.001362 3.529917 4.546254 16 O 5.426495 4.734091 3.594870 2.415178 2.823790 17 O 4.021774 3.295691 3.528402 2.426738 3.446285 18 C 3.667926 4.234353 3.610309 2.788079 2.216807 19 H 4.415579 5.030819 4.306078 3.846429 3.168139 20 H 4.162349 4.850755 4.118523 2.399824 1.503166 21 C 2.295233 3.586038 3.942602 2.772250 2.623918 22 H 2.717801 4.245678 4.737913 3.832948 3.587751 23 H 2.392618 4.076188 4.571779 2.406346 2.267774 11 12 13 14 15 11 C 0.000000 12 H 1.075377 0.000000 13 C 2.325419 3.380517 0.000000 14 C 1.513017 2.315369 2.233932 0.000000 15 O 2.450924 2.869523 3.426724 1.243571 0.000000 16 O 3.523110 4.548462 1.244258 3.422057 4.556650 17 O 2.445780 3.468325 1.440090 1.432320 2.347893 18 C 3.379081 3.446626 3.915482 4.614251 5.649230 19 H 4.408702 4.347383 4.958029 5.673211 6.673245 20 H 3.258785 3.416186 3.589394 4.555431 5.661918 21 C 2.645005 2.344936 4.041204 3.939454 4.748702 22 H 3.597185 3.068813 5.123171 4.885298 5.564528 23 H 2.109526 1.614849 3.824402 3.579200 4.361510 16 17 18 19 20 16 O 0.000000 17 O 2.347105 0.000000 18 C 4.461781 4.837775 0.000000 19 H 5.405322 5.904571 1.079185 0.000000 20 H 4.018096 4.713146 1.089831 1.760667 0.000000 21 C 4.935054 4.582722 1.521642 2.184853 2.129400 22 H 6.001005 5.622810 2.094515 2.243444 2.799160 23 H 4.781261 4.380612 2.112669 2.852694 2.176234 21 22 23 21 C 0.000000 22 H 1.082026 0.000000 23 H 1.090513 1.763154 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.658768 1.000764 0.398830 2 6 0 0.904429 -1.507672 0.252014 3 6 0 0.479343 -0.843111 1.432940 4 6 0 0.895353 0.466529 1.547901 5 1 0 1.980284 2.052518 0.458984 6 1 0 0.546495 -2.547965 0.187162 7 1 0 -0.074642 -1.293251 2.269180 8 1 0 0.701749 1.071463 2.444643 9 6 0 -0.061312 0.580533 -0.977048 10 1 0 0.790801 0.998073 -1.470486 11 6 0 -0.467628 -0.790688 -0.955546 12 1 0 0.020064 -1.650667 -1.378664 13 6 0 -1.109426 1.338023 -0.274184 14 6 0 -1.783728 -0.790718 -0.209153 15 8 0 -2.541070 -1.769857 -0.090044 16 8 0 -1.185684 2.578666 -0.217879 17 8 0 -2.084565 0.488874 0.359777 18 6 0 2.675642 0.360168 -0.493406 19 1 0 3.753642 0.403821 -0.518887 20 1 0 2.286505 0.905292 -1.353142 21 6 0 2.131882 -1.059951 -0.547998 22 1 0 2.996493 -1.704892 -0.633313 23 1 0 1.549231 -1.139113 -1.466404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2688363 0.8546931 0.6556917 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 470.1465743473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 -0.013215 0.000204 -0.020538 Ang= -2.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.965514707116E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 1.0021 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 -0.072561507 0.054071422 0.035732396 2 6 -0.028525845 0.029320591 0.028404099 3 6 0.016054527 0.017824745 0.019466020 4 6 0.073917115 0.011381447 -0.005552641 5 1 -0.013702866 0.003095842 -0.016130040 6 1 0.008464936 -0.001371034 0.014780187 7 1 0.002606197 -0.010341087 -0.003125618 8 1 0.003779468 -0.002305838 -0.009430695 9 6 -0.022687338 -0.021472440 0.011385578 10 1 0.011614231 -0.011940117 -0.036656329 11 6 -0.028846665 0.051202036 -0.014937178 12 1 0.009648017 -0.044331681 -0.031033958 13 6 0.000682116 0.040601413 -0.035606784 14 6 -0.013981431 -0.039442961 0.015507418 15 8 0.010517356 0.048194990 -0.017310646 16 8 -0.021260217 -0.035673560 0.025763841 17 8 0.051123909 -0.016031905 0.007108631 18 6 -0.071061855 -0.050053907 -0.009540617 19 1 -0.004311525 0.024509088 0.015087530 20 1 0.050354286 -0.002566485 -0.013553451 21 6 -0.008679530 -0.020998948 -0.002013598 22 1 -0.004310553 -0.008823527 0.029418053 23 1 0.051167176 -0.014848084 -0.007762198 ------------------------------------------------------------------- Cartesian Forces: Max 0.073917115 RMS 0.028862989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.075257398 RMS 0.022736462 Search for a saddle point. Step number 2 out of a maximum of 137 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 --- -0.31819 -0.01181 -0.00530 0.00413 0.00890 Eigenvalues --- 0.00998 0.01291 0.01376 0.01582 0.01782 Eigenvalues --- 0.02059 0.02167 0.02587 0.02761 0.02816 Eigenvalues --- 0.03139 0.03489 0.04352 0.04691 0.04860 Eigenvalues --- 0.05201 0.06261 0.07234 0.08021 0.08888 Eigenvalues --- 0.09882 0.10462 0.10623 0.11105 0.11355 Eigenvalues --- 0.11987 0.14367 0.16191 0.16264 0.17016 Eigenvalues --- 0.19114 0.19441 0.21357 0.22371 0.24490 Eigenvalues --- 0.25873 0.27630 0.31482 0.33244 0.34992 Eigenvalues --- 0.35070 0.35942 0.36355 0.36889 0.37922 Eigenvalues --- 0.40272 0.40446 0.40977 0.41687 0.42224 Eigenvalues --- 0.47171 0.49125 0.50168 0.58845 0.68590 Eigenvalues --- 0.95529 0.97136 1.25373 Eigenvectors required to have negative eigenvalues: A16 A41 R1 R11 R4 1 -0.31683 -0.30146 0.28172 0.28105 0.25273 R16 R7 A20 D42 R13 1 -0.22452 -0.21881 -0.19435 -0.17836 -0.15941 RFO step: Lambda0=2.333186087D-02 Lambda=-1.23982014D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.05627801 RMS(Int)= 0.00325206 Iteration 2 RMS(Cart)= 0.00954887 RMS(Int)= 0.00172756 Iteration 3 RMS(Cart)= 0.00003706 RMS(Int)= 0.00172741 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00172741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79563 -0.07419 0.00000 -0.04164 -0.04152 2.75410 R2 2.08143 0.00654 0.00000 0.00268 0.00268 2.08411 R3 2.82859 0.02135 0.00000 0.00529 0.00456 2.83315 R4 2.68376 -0.01007 0.00000 0.00620 0.00653 2.69030 R5 2.08259 0.00502 0.00000 0.00192 0.00192 2.08451 R6 2.89512 -0.01581 0.00000 -0.02029 -0.01998 2.87513 R7 2.60579 0.00732 0.00000 -0.01057 -0.01014 2.59565 R8 2.07769 -0.00151 0.00000 -0.00038 -0.00038 2.07731 R9 2.07661 -0.00351 0.00000 -0.00044 -0.00044 2.07617 R10 2.02114 0.00396 0.00000 0.01024 0.01234 2.03348 R11 2.70291 -0.00899 0.00000 0.01166 0.01232 2.71523 R12 2.78140 0.00102 0.00000 0.00962 0.01023 2.79163 R13 2.84057 0.01795 0.00000 0.02686 0.02926 2.86983 R14 2.03217 0.03440 0.00000 0.01099 0.00892 2.04109 R15 2.85919 -0.01535 0.00000 -0.01650 -0.01681 2.84238 R16 3.05162 0.03610 0.00000 0.05073 0.04850 3.10012 R17 2.35131 -0.04362 0.00000 -0.01921 -0.01921 2.33209 R18 2.72138 -0.02962 0.00000 -0.02701 -0.02697 2.69440 R19 2.35001 -0.04880 0.00000 -0.01906 -0.01906 2.33095 R20 2.70669 -0.02860 0.00000 -0.02205 -0.02299 2.68370 R21 2.03936 0.01718 0.00000 0.01611 0.01611 2.05548 R22 2.05948 0.05906 0.00000 0.03020 0.03039 2.08987 R23 2.87549 0.02317 0.00000 -0.00129 -0.00178 2.87371 R24 2.04473 0.02314 0.00000 0.01969 0.01969 2.06442 R25 2.06077 0.07526 0.00000 0.03227 0.03211 2.09288 A1 2.04097 -0.00645 0.00000 -0.00477 -0.00456 2.03641 A2 2.29031 -0.02738 0.00000 -0.05731 -0.05866 2.23165 A3 1.81616 0.03191 0.00000 0.04647 0.04718 1.86334 A4 1.97516 0.01453 0.00000 0.02158 0.02180 1.99696 A5 2.13800 -0.00884 0.00000 -0.01480 -0.01529 2.12271 A6 2.10058 -0.00947 0.00000 -0.01298 -0.01294 2.08765 A7 2.00805 0.01356 0.00000 0.01198 0.01202 2.02007 A8 2.20394 -0.01609 0.00000 -0.02649 -0.02667 2.17728 A9 2.06854 0.00307 0.00000 0.01595 0.01587 2.08442 A10 2.01962 0.01331 0.00000 0.00957 0.00942 2.02904 A11 2.12464 -0.01168 0.00000 -0.01148 -0.01156 2.11308 A12 2.13852 -0.00151 0.00000 0.00262 0.00254 2.14105 A13 2.22373 -0.01401 0.00000 0.03862 0.04019 2.26392 A14 2.19782 0.00891 0.00000 -0.04125 -0.04483 2.15299 A15 1.85867 0.00469 0.00000 -0.00424 -0.00621 1.85246 A16 2.39299 0.00000 0.00000 -0.19470 -0.19063 2.20236 A17 2.25482 0.00416 0.00000 0.02269 0.02219 2.27701 A18 1.82817 0.00012 0.00000 0.00473 0.00579 1.83396 A19 2.20008 -0.00439 0.00000 -0.02764 -0.02835 2.17173 A20 1.76960 0.01233 0.00000 0.00579 0.00487 1.77447 A21 2.18757 0.03594 0.00000 0.04325 0.04270 2.23027 A22 1.97029 -0.02020 0.00000 -0.01741 -0.01635 1.95394 A23 2.12529 -0.01579 0.00000 -0.02591 -0.02644 2.09886 A24 2.18586 0.02731 0.00000 0.04324 0.04329 2.22915 A25 1.95911 -0.01063 0.00000 -0.01209 -0.01223 1.94688 A26 2.13820 -0.01668 0.00000 -0.03119 -0.03114 2.10706 A27 1.78206 0.02649 0.00000 0.02897 0.02897 1.81102 A28 2.31226 -0.03757 0.00000 -0.04900 -0.04853 2.26374 A29 1.58439 0.03294 0.00000 0.04951 0.04830 1.63269 A30 1.74978 0.02714 0.00000 0.04316 0.04474 1.79453 A31 1.89422 -0.01607 0.00000 -0.01129 -0.00973 1.88448 A32 1.97563 0.00092 0.00000 -0.00159 -0.00346 1.97216 A33 1.88696 0.00065 0.00000 -0.02756 -0.02783 1.85912 A34 2.03504 0.06449 0.00000 0.05566 0.05297 2.08801 A35 2.14161 -0.02344 0.00000 -0.03240 -0.03370 2.10791 A36 2.10272 -0.02646 0.00000 -0.03370 -0.03300 2.06972 A37 1.56129 0.06239 0.00000 0.06034 0.06238 1.62367 A38 1.84789 0.03185 0.00000 0.03997 0.03930 1.88720 A39 1.86387 -0.03508 0.00000 -0.01808 -0.01662 1.84725 A40 1.89364 -0.00881 0.00000 -0.01224 -0.01383 1.87981 A41 2.07508 0.06515 0.00000 -0.04442 -0.03849 2.03658 D1 3.11681 -0.00271 0.00000 -0.02675 -0.02614 3.09068 D2 -0.05491 0.00197 0.00000 -0.00103 -0.00069 -0.05560 D3 -0.65559 0.00505 0.00000 -0.04128 -0.03971 -0.69530 D4 2.45587 0.00973 0.00000 -0.01556 -0.01426 2.44161 D5 -1.75819 0.00572 0.00000 0.03891 0.03976 -1.71843 D6 2.49477 0.01248 0.00000 0.02713 0.02874 2.52351 D7 0.59987 0.00335 0.00000 0.04229 0.04156 0.64143 D8 0.81055 0.00530 0.00000 0.01700 0.01754 0.82809 D9 -1.21968 0.01207 0.00000 0.00522 0.00651 -1.21316 D10 -3.11457 0.00293 0.00000 0.02039 0.01934 -3.09524 D11 -3.13138 0.00067 0.00000 0.01815 0.01798 -3.11340 D12 0.09005 -0.00771 0.00000 -0.00448 -0.00394 0.08611 D13 0.40167 0.01251 0.00000 0.03706 0.03722 0.43889 D14 -2.66008 0.00413 0.00000 0.01443 0.01530 -2.64478 D15 -0.41347 0.00255 0.00000 -0.02868 -0.02829 -0.44176 D16 2.01315 -0.01522 0.00000 -0.05670 -0.05561 1.95753 D17 -2.32824 0.00775 0.00000 -0.04065 -0.04151 -2.36975 D18 -3.13645 0.01008 0.00000 -0.01579 -0.01548 3.13125 D19 -0.70983 -0.00769 0.00000 -0.04381 -0.04280 -0.75264 D20 1.23196 0.01528 0.00000 -0.02777 -0.02869 1.20327 D21 0.05228 -0.00051 0.00000 0.01286 0.01366 0.06595 D22 -3.05891 -0.00504 0.00000 -0.01282 -0.01197 -3.07088 D23 3.12064 0.00618 0.00000 0.03154 0.03227 -3.13028 D24 0.00944 0.00165 0.00000 0.00587 0.00663 0.01608 D25 -1.14605 0.00818 0.00000 0.00115 -0.00273 -1.14878 D26 2.08941 0.01448 0.00000 0.11045 0.10672 2.19612 D27 0.05894 0.00090 0.00000 0.07193 0.07239 0.13134 D28 -3.06661 0.00860 0.00000 0.08712 0.08938 -2.97724 D29 3.12130 -0.00401 0.00000 -0.02254 -0.02485 3.09645 D30 -0.00426 0.00368 0.00000 -0.00735 -0.00787 -0.01213 D31 0.07063 -0.00597 0.00000 -0.07376 -0.07143 -0.00080 D32 -3.07924 -0.01244 0.00000 -0.08318 -0.07957 3.12438 D33 -2.99324 0.00018 0.00000 0.01426 0.01325 -2.97999 D34 0.14008 -0.00629 0.00000 0.00485 0.00511 0.14519 D35 -0.13812 -0.00382 0.00000 -0.15072 -0.14750 -0.28562 D36 0.40499 0.02609 0.00000 0.05457 0.05429 0.45929 D37 -2.75578 0.01694 0.00000 0.03681 0.03482 -2.72096 D38 3.00429 -0.00149 0.00000 -0.00144 -0.00194 3.00236 D39 -0.13266 -0.00082 0.00000 0.00799 0.00857 -0.12409 D40 -0.12192 0.00578 0.00000 0.01253 0.01315 -0.10878 D41 3.02431 0.00646 0.00000 0.02196 0.02365 3.04796 D42 1.28431 0.02691 0.00000 -0.08038 -0.07449 1.20982 D43 -0.21214 0.00284 0.00000 -0.00329 -0.00343 -0.21557 D44 2.92152 -0.00309 0.00000 -0.01195 -0.01051 2.91101 D45 0.20735 0.00116 0.00000 -0.00074 -0.00114 0.20621 D46 -2.92974 0.00168 0.00000 0.00817 0.00830 -2.92145 D47 -0.73717 -0.03605 0.00000 0.10130 0.10637 -0.63080 D48 -3.10735 -0.00457 0.00000 0.13558 0.14016 -2.96719 D49 1.02661 0.00370 0.00000 0.16132 0.16633 1.19293 D50 -0.05668 -0.00690 0.00000 -0.01244 -0.01253 -0.06921 D51 -2.57040 0.02584 0.00000 0.03363 0.03419 -2.53621 D52 1.69710 0.03702 0.00000 0.03712 0.03954 1.73665 D53 2.48294 -0.03244 0.00000 -0.04047 -0.04016 2.44278 D54 -0.03078 0.00029 0.00000 0.00560 0.00656 -0.02422 D55 -2.04647 0.01148 0.00000 0.00909 0.01192 -2.03455 D56 -1.70126 -0.05161 0.00000 -0.07459 -0.07280 -1.77406 D57 2.06820 -0.01888 0.00000 -0.02851 -0.02607 2.04213 D58 0.05252 -0.00769 0.00000 -0.02503 -0.02072 0.03180 D59 -0.03182 0.01924 0.00000 0.07165 0.07131 0.03949 D60 -2.19885 0.02856 0.00000 0.08795 0.08804 -2.11082 D61 2.09954 0.01337 0.00000 0.05653 0.05744 2.15699 Item Value Threshold Converged? Maximum Force 0.075257 0.000015 NO RMS Force 0.022736 0.000010 NO Maximum Displacement 0.235954 0.000060 NO RMS Displacement 0.056841 0.000040 NO Predicted change in Energy=-4.771614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873412 6.356488 -1.559399 2 6 0 -4.388960 4.056942 -0.373756 3 6 0 -5.495726 4.945767 -0.482460 4 6 0 -5.228365 6.163746 -1.058406 5 1 0 -3.664734 7.312809 -2.067545 6 1 0 -4.633868 3.075401 0.065984 7 1 0 -6.504403 4.740508 -0.096686 8 1 0 -5.981594 6.959391 -1.139977 9 6 0 -3.905524 4.662640 -2.947813 10 1 0 -2.935691 5.120171 -3.037334 11 6 0 -4.288801 3.444884 -2.288519 12 1 0 -3.719202 2.782366 -1.653507 13 6 0 -5.082884 5.095171 -3.728237 14 6 0 -5.715899 3.209056 -2.701019 15 8 0 -6.409183 2.212117 -2.484326 16 8 0 -5.145005 6.001545 -4.563466 17 8 0 -6.235255 4.308508 -3.434714 18 6 0 -2.587532 5.911878 -0.929683 19 1 0 -1.880058 6.473385 -0.323626 20 1 0 -2.106946 5.694449 -1.901694 21 6 0 -2.957156 4.568677 -0.319998 22 1 0 -2.394381 4.450596 0.608861 23 1 0 -2.594492 3.802919 -1.033201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.638078 0.000000 3 C 2.404545 1.423643 0.000000 4 C 1.457409 2.368960 1.373561 0.000000 5 H 1.102864 3.740869 3.386431 2.187155 0.000000 6 H 3.739745 1.103074 2.131164 3.339993 4.842189 7 H 3.416583 2.240342 1.099265 2.139810 4.308682 8 H 2.232452 3.398204 2.173264 1.098662 2.520541 9 C 2.190398 2.688187 2.947350 2.751924 2.802900 10 H 2.142916 3.215135 3.620991 3.203367 2.505925 11 C 3.030116 2.012701 2.640298 3.128606 3.924174 12 H 3.578685 1.926365 3.034418 3.750394 4.549650 13 C 2.785247 3.579385 3.275337 2.879412 3.112389 14 C 3.821568 2.809952 2.826066 3.415562 4.631345 15 O 4.945850 3.455313 3.509233 4.363823 5.807131 16 O 3.281364 4.680466 4.229927 3.509801 3.184374 17 O 3.645454 3.583512 3.109471 3.178455 4.183606 18 C 1.499236 2.644803 3.096929 2.655938 2.101833 19 H 2.348247 3.483719 3.928346 3.441939 2.632672 20 H 1.917254 3.197438 3.749477 3.267205 2.252399 21 C 2.360489 1.521455 2.571561 2.871912 3.329392 22 H 3.243657 2.258062 3.324833 3.707577 4.119370 23 H 2.904003 1.928603 3.166477 3.537150 3.812429 6 7 8 9 10 6 H 0.000000 7 H 2.509570 0.000000 8 H 4.284400 2.507036 0.000000 9 C 3.483215 3.858648 3.585164 0.000000 10 H 4.086009 4.639748 4.032396 1.076069 0.000000 11 C 2.408168 3.375155 4.066505 1.436836 2.279960 12 H 1.969552 3.743709 4.778040 2.290278 2.827402 13 C 4.321712 3.915950 3.313923 1.477268 2.255750 14 C 2.974048 3.122440 4.070928 2.334796 3.390431 15 O 3.225071 3.478887 4.952445 3.533863 4.563742 16 O 5.500490 4.836352 3.652072 2.437071 2.826122 17 O 4.042261 3.376610 3.515301 2.406269 3.421086 18 C 3.636543 4.172274 3.558253 2.714875 2.278203 19 H 4.391077 4.943576 4.210135 3.777257 3.210882 20 H 4.137210 4.848267 4.146467 2.322473 1.518649 21 C 2.278205 3.558421 3.941460 2.795290 2.772819 22 H 2.683502 4.180207 4.713871 3.870200 3.746477 23 H 2.428280 4.128383 4.631110 2.474604 2.422420 11 12 13 14 15 11 C 0.000000 12 H 1.080099 0.000000 13 C 2.329550 3.393110 0.000000 14 C 1.504121 2.294808 2.239043 0.000000 15 O 2.460503 2.872532 3.408575 1.233485 0.000000 16 O 3.527745 4.567701 1.234091 3.404795 4.503414 17 O 2.418324 3.439815 1.425817 1.420153 2.308320 18 C 3.290412 3.405649 3.837407 4.497728 5.541675 19 H 4.339893 4.332974 4.873289 5.569697 6.583313 20 H 3.157637 3.337843 3.542824 4.454284 5.565549 21 C 2.628929 2.355817 4.051174 3.889537 4.706823 22 H 3.604872 3.107484 5.143340 4.850692 5.540508 23 H 2.138854 1.640513 3.889116 3.588520 4.380443 16 17 18 19 20 16 O 0.000000 17 O 2.308485 0.000000 18 C 4.444444 4.706576 0.000000 19 H 5.372035 5.773501 1.087711 0.000000 20 H 4.050820 4.616700 1.105913 1.774407 0.000000 21 C 4.984658 4.529358 1.520699 2.188165 2.119430 22 H 6.060061 5.578800 2.130673 2.285986 2.816500 23 H 4.878713 4.390677 2.111510 2.853997 2.137725 21 22 23 21 C 0.000000 22 H 1.092446 0.000000 23 H 1.107506 1.776485 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526112 1.078562 0.410303 2 6 0 0.999273 -1.499968 0.228431 3 6 0 0.584337 -0.879331 1.440618 4 6 0 0.893078 0.453327 1.564595 5 1 0 1.731853 2.159590 0.483498 6 1 0 0.715813 -2.562308 0.139787 7 1 0 0.095659 -1.400520 2.276046 8 1 0 0.684994 1.027912 2.477619 9 6 0 -0.088160 0.629297 -1.000418 10 1 0 0.670166 1.156411 -1.552702 11 6 0 -0.418154 -0.769131 -0.999472 12 1 0 0.081634 -1.607569 -1.461907 13 6 0 -1.168850 1.306713 -0.255075 14 6 0 -1.701474 -0.867793 -0.221182 15 8 0 -2.423700 -1.857581 -0.079072 16 8 0 -1.368351 2.519882 -0.148295 17 8 0 -2.050757 0.375994 0.368588 18 6 0 2.575162 0.498783 -0.490286 19 1 0 3.653446 0.641476 -0.482820 20 1 0 2.171643 0.994030 -1.393030 21 6 0 2.170089 -0.964099 -0.582036 22 1 0 3.079924 -1.565336 -0.646474 23 1 0 1.628844 -1.068214 -1.542653 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2525254 0.8697709 0.6661275 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 470.7057482145 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999568 -0.011083 -0.004350 -0.026887 Ang= -3.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.510223997298E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-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 -0.045766058 0.041807470 0.029487912 2 6 -0.024318390 0.027085456 0.018595000 3 6 0.016311373 0.005919113 0.017585472 4 6 0.054058445 0.010649067 -0.007901428 5 1 -0.009615263 0.000093115 -0.013262960 6 1 0.007291158 -0.000347109 0.008658899 7 1 0.001632508 -0.008469016 -0.002977963 8 1 0.001185096 -0.002338586 -0.008035126 9 6 -0.023576043 -0.013256755 0.016923660 10 1 0.008441766 -0.014317073 -0.030630375 11 6 -0.023069027 0.047890109 -0.004332875 12 1 0.007867035 -0.035266099 -0.030250988 13 6 0.002100186 0.025061595 -0.024593442 14 6 -0.005645366 -0.027032310 0.009990279 15 8 0.004427562 0.029050305 -0.009930072 16 8 -0.014698128 -0.020198089 0.015974250 17 8 0.032276758 -0.011567811 0.001180399 18 6 -0.054142169 -0.044455425 -0.014426535 19 1 -0.007491393 0.020526879 0.010804671 20 1 0.042031499 0.002014889 -0.001439125 21 6 -0.004261406 -0.020535133 -0.003829327 22 1 -0.005751218 -0.004392068 0.021143042 23 1 0.040711075 -0.007922525 0.001266633 ------------------------------------------------------------------- Cartesian Forces: Max 0.054142169 RMS 0.021940831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.052049773 RMS 0.014969047 Search for a saddle point. Step number 3 out of a maximum of 137 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 --- -0.30979 -0.00782 0.00043 0.00445 0.00873 Eigenvalues --- 0.01018 0.01280 0.01385 0.01591 0.01767 Eigenvalues --- 0.02061 0.02163 0.02616 0.02773 0.02821 Eigenvalues --- 0.03122 0.03495 0.04350 0.04685 0.04841 Eigenvalues --- 0.05301 0.06264 0.07243 0.07960 0.08872 Eigenvalues --- 0.09890 0.10443 0.10615 0.11091 0.11353 Eigenvalues --- 0.11954 0.14547 0.16025 0.16287 0.16998 Eigenvalues --- 0.19134 0.19403 0.21192 0.22388 0.24461 Eigenvalues --- 0.25850 0.27607 0.31628 0.33188 0.34987 Eigenvalues --- 0.35068 0.35935 0.36351 0.36842 0.37878 Eigenvalues --- 0.40267 0.40499 0.40969 0.41685 0.42253 Eigenvalues --- 0.47075 0.49085 0.50125 0.58835 0.68551 Eigenvalues --- 0.95546 0.97229 1.25174 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 -0.30349 -0.29023 0.28565 0.28375 0.25297 R16 R7 A20 D42 D36 1 -0.23127 -0.21955 -0.19605 -0.16577 0.16453 RFO step: Lambda0=1.219274337D-02 Lambda=-8.14255513D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.573 Iteration 1 RMS(Cart)= 0.07491449 RMS(Int)= 0.00411333 Iteration 2 RMS(Cart)= 0.00578965 RMS(Int)= 0.00176112 Iteration 3 RMS(Cart)= 0.00006954 RMS(Int)= 0.00176100 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00176100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75410 -0.05205 0.00000 -0.03637 -0.03634 2.71777 R2 2.08411 0.00437 0.00000 0.00158 0.00158 2.08569 R3 2.83315 0.01048 0.00000 0.00327 0.00313 2.83628 R4 2.69030 -0.01379 0.00000 -0.00045 -0.00069 2.68960 R5 2.08451 0.00214 0.00000 0.00077 0.00077 2.08528 R6 2.87513 -0.01366 0.00000 -0.01940 -0.01912 2.85602 R7 2.59565 0.00955 0.00000 -0.00892 -0.00920 2.58646 R8 2.07731 -0.00096 0.00000 -0.00036 -0.00036 2.07695 R9 2.07617 -0.00191 0.00000 0.00033 0.00033 2.07650 R10 2.03348 0.00690 0.00000 0.00185 0.00024 2.03372 R11 2.71523 -0.01244 0.00000 -0.00082 -0.00310 2.71213 R12 2.79163 0.00223 0.00000 0.00284 0.00267 2.79430 R13 2.86983 0.01959 0.00000 0.02304 0.01959 2.88942 R14 2.04109 0.02467 0.00000 0.01442 0.01403 2.05512 R15 2.84238 -0.00991 0.00000 -0.01747 -0.01746 2.82491 R16 3.10012 0.02800 0.00000 0.13459 0.13801 3.23813 R17 2.33209 -0.02491 0.00000 -0.01514 -0.01514 2.31695 R18 2.69440 -0.01791 0.00000 -0.01952 -0.01957 2.67484 R19 2.33095 -0.02771 0.00000 -0.01424 -0.01424 2.31671 R20 2.68370 -0.01684 0.00000 -0.01244 -0.01183 2.67187 R21 2.05548 0.01174 0.00000 0.01750 0.01750 2.07298 R22 2.08987 0.03817 0.00000 0.02866 0.02647 2.11634 R23 2.87371 0.01554 0.00000 0.00565 0.00792 2.88163 R24 2.06442 0.01549 0.00000 0.02038 0.02038 2.08480 R25 2.09288 0.04638 0.00000 0.03250 0.03580 2.12868 A1 2.03641 -0.00355 0.00000 -0.00509 -0.00522 2.03119 A2 2.23165 -0.02075 0.00000 -0.06517 -0.06500 2.16665 A3 1.86334 0.02373 0.00000 0.05408 0.05392 1.91727 A4 1.99696 0.01030 0.00000 0.02541 0.02515 2.02211 A5 2.12271 -0.00477 0.00000 -0.01523 -0.01563 2.10708 A6 2.08765 -0.00806 0.00000 -0.02471 -0.02492 2.06272 A7 2.02007 0.00940 0.00000 0.00944 0.00880 2.02887 A8 2.17728 -0.01209 0.00000 -0.02971 -0.02967 2.14761 A9 2.08442 0.00301 0.00000 0.02197 0.02206 2.10647 A10 2.02904 0.00890 0.00000 0.00894 0.00857 2.03762 A11 2.11308 -0.00756 0.00000 -0.01003 -0.01014 2.10294 A12 2.14105 -0.00132 0.00000 0.00124 0.00117 2.14223 A13 2.26392 -0.01099 0.00000 -0.04292 -0.04703 2.21690 A14 2.15299 0.00575 0.00000 0.02076 0.02056 2.17355 A15 1.85246 0.00420 0.00000 0.00856 0.00929 1.86176 A16 2.20236 -0.00057 0.00000 -0.07681 -0.07901 2.12335 A17 2.27701 0.00131 0.00000 0.00664 0.00319 2.28020 A18 1.83396 0.00171 0.00000 0.00328 0.00322 1.83718 A19 2.17173 -0.00325 0.00000 -0.01156 -0.00939 2.16234 A20 1.77447 0.00896 0.00000 0.03799 0.03867 1.81314 A21 2.23027 0.02595 0.00000 0.05305 0.05324 2.28351 A22 1.95394 -0.01468 0.00000 -0.02641 -0.02680 1.92714 A23 2.09886 -0.01133 0.00000 -0.02676 -0.02662 2.07224 A24 2.22915 0.02018 0.00000 0.05034 0.05045 2.27959 A25 1.94688 -0.00815 0.00000 -0.01517 -0.01551 1.93137 A26 2.10706 -0.01204 0.00000 -0.03539 -0.03524 2.07182 A27 1.81102 0.01730 0.00000 0.03162 0.03154 1.84256 A28 2.26374 -0.02722 0.00000 -0.07960 -0.07937 2.18437 A29 1.63269 0.02008 0.00000 0.06293 0.06366 1.69635 A30 1.79453 0.02105 0.00000 0.04387 0.04271 1.83724 A31 1.88448 -0.00851 0.00000 -0.01452 -0.01433 1.87016 A32 1.97216 -0.00023 0.00000 0.00752 0.00832 1.98049 A33 1.85912 0.00009 0.00000 -0.00600 -0.00769 1.85143 A34 2.08801 0.03413 0.00000 -0.05116 -0.05278 2.03523 A35 2.10791 -0.01765 0.00000 -0.03860 -0.03935 2.06856 A36 2.06972 -0.01811 0.00000 -0.05346 -0.05327 2.01646 A37 1.62367 0.04127 0.00000 0.06281 0.06081 1.68448 A38 1.88720 0.02185 0.00000 0.03762 0.03394 1.92113 A39 1.84725 -0.02149 0.00000 0.01699 0.02193 1.86918 A40 1.87981 -0.00415 0.00000 -0.00789 -0.00784 1.87196 A41 2.03658 0.03486 0.00000 -0.09096 -0.09307 1.94352 D1 3.09068 -0.00251 0.00000 -0.03899 -0.03900 3.05168 D2 -0.05560 0.00148 0.00000 -0.00467 -0.00473 -0.06033 D3 -0.69530 0.00530 0.00000 -0.04872 -0.04764 -0.74294 D4 2.44161 0.00929 0.00000 -0.01440 -0.01337 2.42824 D5 -1.71843 0.00388 0.00000 0.07177 0.07162 -1.64681 D6 2.52351 0.00975 0.00000 0.07050 0.07256 2.59607 D7 0.64143 0.00155 0.00000 0.05435 0.05407 0.69551 D8 0.82809 0.00488 0.00000 0.05025 0.04955 0.87764 D9 -1.21316 0.01075 0.00000 0.04897 0.05049 -1.16267 D10 -3.09524 0.00255 0.00000 0.03282 0.03200 -3.06324 D11 -3.11340 0.00116 0.00000 0.01420 0.01382 -3.09958 D12 0.08611 -0.00559 0.00000 -0.02116 -0.02081 0.06529 D13 0.43889 0.00932 0.00000 0.05676 0.05715 0.49605 D14 -2.64478 0.00258 0.00000 0.02140 0.02252 -2.62226 D15 -0.44176 0.00185 0.00000 -0.04231 -0.04169 -0.48345 D16 1.95753 -0.00981 0.00000 -0.10723 -0.10526 1.85228 D17 -2.36975 0.00544 0.00000 -0.09306 -0.09470 -2.46444 D18 3.13125 0.00622 0.00000 -0.00909 -0.00883 3.12242 D19 -0.75264 -0.00544 0.00000 -0.07401 -0.07240 -0.82504 D20 1.20327 0.00981 0.00000 -0.05984 -0.06184 1.14143 D21 0.06595 -0.00028 0.00000 0.00762 0.00807 0.07402 D22 -3.07088 -0.00432 0.00000 -0.02727 -0.02700 -3.09788 D23 -3.13028 0.00554 0.00000 0.03916 0.04001 -3.09027 D24 0.01608 0.00149 0.00000 0.00427 0.00494 0.02102 D25 -1.14878 0.00099 0.00000 -0.12919 -0.12367 -1.27245 D26 2.19612 0.00793 0.00000 -0.03138 -0.02616 2.16996 D27 0.13134 -0.00076 0.00000 0.01728 0.01734 0.14868 D28 -2.97724 0.00730 0.00000 0.07314 0.07303 -2.90421 D29 3.09645 -0.00630 0.00000 -0.06534 -0.06381 3.03263 D30 -0.01213 0.00175 0.00000 -0.00948 -0.00813 -0.02025 D31 -0.00080 -0.00632 0.00000 -0.07420 -0.07628 -0.07709 D32 3.12438 -0.01088 0.00000 -0.08286 -0.08695 3.03743 D33 -2.97999 0.00089 0.00000 0.00979 0.01085 -2.96914 D34 0.14519 -0.00367 0.00000 0.00113 0.00019 0.14538 D35 -0.28562 -0.00335 0.00000 0.05275 0.05466 -0.23096 D36 0.45929 0.01782 0.00000 0.07815 0.08380 0.54309 D37 -2.72096 0.00850 0.00000 0.01308 0.01932 -2.70164 D38 3.00236 -0.00127 0.00000 -0.00267 -0.00295 2.99940 D39 -0.12409 0.00016 0.00000 0.01489 0.01333 -0.11076 D40 -0.10878 0.00606 0.00000 0.04844 0.04765 -0.06112 D41 3.04796 0.00748 0.00000 0.06600 0.06393 3.11189 D42 1.20982 0.01022 0.00000 -0.16738 -0.16269 1.04713 D43 -0.21557 0.00194 0.00000 0.00481 0.00490 -0.21067 D44 2.91101 -0.00183 0.00000 -0.00226 -0.00344 2.90757 D45 0.20621 0.00031 0.00000 -0.00920 -0.00836 0.19784 D46 -2.92145 0.00130 0.00000 0.00613 0.00490 -2.91655 D47 -0.63080 -0.02034 0.00000 0.04672 0.04563 -0.58517 D48 -2.96719 0.00341 0.00000 0.10991 0.10846 -2.85873 D49 1.19293 0.00831 0.00000 0.11234 0.11060 1.30353 D50 -0.06921 -0.00522 0.00000 -0.01584 -0.01613 -0.08534 D51 -2.53621 0.01857 0.00000 0.07391 0.07501 -2.46120 D52 1.73665 0.02377 0.00000 0.05699 0.05581 1.79246 D53 2.44278 -0.02332 0.00000 -0.07910 -0.07969 2.36309 D54 -0.02422 0.00046 0.00000 0.01064 0.01144 -0.01277 D55 -2.03455 0.00566 0.00000 -0.00628 -0.00775 -2.04230 D56 -1.77406 -0.03382 0.00000 -0.09649 -0.09750 -1.87156 D57 2.04213 -0.01004 0.00000 -0.00675 -0.00636 2.03577 D58 0.03180 -0.00484 0.00000 -0.02366 -0.02555 0.00624 D59 0.03949 0.01206 0.00000 0.14004 0.13939 0.17888 D60 -2.11082 0.02085 0.00000 0.15359 0.15096 -1.95985 D61 2.15699 0.00818 0.00000 0.10575 0.10451 2.26150 Item Value Threshold Converged? Maximum Force 0.052050 0.000015 NO RMS Force 0.014969 0.000010 NO Maximum Displacement 0.284912 0.000060 NO RMS Displacement 0.077652 0.000040 NO Predicted change in Energy=-3.975553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.924912 6.290782 -1.641572 2 6 0 -4.370547 4.022312 -0.352253 3 6 0 -5.472044 4.919155 -0.442202 4 6 0 -5.230847 6.113385 -1.065873 5 1 0 -3.765093 7.218134 -2.218314 6 1 0 -4.582367 3.045208 0.114729 7 1 0 -6.462764 4.695712 -0.022067 8 1 0 -5.992662 6.899791 -1.158875 9 6 0 -3.875848 4.700932 -2.943371 10 1 0 -2.870184 5.062419 -3.070532 11 6 0 -4.282799 3.491775 -2.286012 12 1 0 -3.711381 2.780211 -1.694520 13 6 0 -5.041271 5.173961 -3.720882 14 6 0 -5.712114 3.293506 -2.676411 15 8 0 -6.467149 2.346456 -2.486748 16 8 0 -5.137686 6.061850 -4.560897 17 8 0 -6.188215 4.405645 -3.408235 18 6 0 -2.646133 5.880610 -0.971376 19 1 0 -2.013913 6.537381 -0.361210 20 1 0 -2.071144 5.639853 -1.901774 21 6 0 -2.952506 4.543069 -0.306234 22 1 0 -2.457143 4.487346 0.677955 23 1 0 -2.500353 3.739920 -0.953846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.647053 0.000000 3 C 2.390286 1.423277 0.000000 4 C 1.438181 2.371066 1.368695 0.000000 5 H 1.103701 3.749938 3.369505 2.167263 0.000000 6 H 3.748411 1.103482 2.147877 3.350828 4.850189 7 H 3.407012 2.222581 1.099075 2.148708 4.296922 8 H 2.208954 3.400262 2.169696 1.098839 2.487131 9 C 2.055410 2.723811 2.975115 2.712203 2.621884 10 H 2.159457 3.274439 3.701125 3.270462 2.484803 11 C 2.894447 2.007136 2.617510 3.043086 3.762759 12 H 3.517458 1.943964 3.040283 3.716722 4.469050 13 C 2.610953 3.622682 3.316660 2.822682 2.839892 14 C 3.639869 2.780768 2.773456 3.282860 4.404935 15 O 4.768123 3.429330 3.433538 4.211541 5.577312 16 O 3.169493 4.739293 4.287330 3.496646 2.951051 17 O 3.434731 3.576296 3.094180 3.052801 3.898401 18 C 1.500894 2.609634 3.031534 2.596895 2.143804 19 H 2.313451 3.446647 3.818885 3.320389 2.641758 20 H 1.981886 3.210095 3.770395 3.302527 2.336799 21 C 2.404829 1.511339 2.551079 2.869457 3.387081 22 H 3.284347 2.222319 3.245126 3.657646 4.190025 23 H 3.001538 1.984763 3.237796 3.619597 3.911063 6 7 8 9 10 6 H 0.000000 7 H 2.505747 0.000000 8 H 4.297535 2.524142 0.000000 9 C 3.548600 3.902073 3.535578 0.000000 10 H 4.140845 4.725912 4.096370 1.076198 0.000000 11 C 2.460228 3.365585 3.976009 1.435197 2.253414 12 H 2.025394 3.746512 4.739420 2.296922 2.794548 13 C 4.410679 3.991315 3.232262 1.478679 2.269145 14 C 3.021331 3.094382 3.922616 2.328947 3.370601 15 O 3.287604 3.404949 4.766681 3.530850 4.544823 16 O 5.591957 4.921701 3.606506 2.461854 2.891646 17 O 4.103756 3.409641 3.364317 2.377044 3.399225 18 C 3.601129 4.107535 3.503305 2.606262 2.264087 19 H 4.361048 4.826907 4.074071 3.675173 3.201427 20 H 4.135784 4.869397 4.185409 2.285487 1.529016 21 C 2.253274 3.525048 3.940011 2.798566 2.813867 22 H 2.629366 4.071664 4.657653 3.895169 3.814770 23 H 2.441160 4.181202 4.714132 2.602640 2.523120 11 12 13 14 15 11 C 0.000000 12 H 1.087522 0.000000 13 C 2.337495 3.406580 0.000000 14 C 1.494880 2.287032 2.253233 0.000000 15 O 2.474558 2.900004 3.398676 1.225950 0.000000 16 O 3.537120 4.584716 1.226078 3.397791 4.457994 17 O 2.392730 3.422508 1.415464 1.413892 2.273148 18 C 3.180169 3.357107 3.714273 4.358955 5.420956 19 H 4.257748 4.333063 4.723474 5.436871 6.474030 20 H 3.106975 3.303163 3.513953 4.400235 5.523904 21 C 2.606611 2.368734 4.052257 3.846373 4.683211 22 H 3.620675 3.180576 5.147711 4.824092 5.538854 23 H 2.239052 1.713543 4.021097 3.671774 4.475154 16 17 18 19 20 16 O 0.000000 17 O 2.274919 0.000000 18 C 4.373253 4.545344 0.000000 19 H 5.255612 5.590479 1.096974 0.000000 20 H 4.080771 4.554445 1.119918 1.783864 0.000000 21 C 5.018353 4.484542 1.524892 2.204826 2.127318 22 H 6.091793 5.533943 2.167301 2.340718 2.851714 23 H 5.035643 4.479681 2.145719 2.900625 2.166225 21 22 23 21 C 0.000000 22 H 1.103230 0.000000 23 H 1.126451 1.795352 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.302710 1.155076 0.433094 2 6 0 1.120022 -1.473208 0.176899 3 6 0 0.648258 -0.928635 1.404333 4 6 0 0.786198 0.424286 1.558938 5 1 0 1.329082 2.254011 0.532094 6 1 0 0.968300 -2.557818 0.041722 7 1 0 0.214929 -1.543554 2.205623 8 1 0 0.495403 0.950017 2.478988 9 6 0 -0.091295 0.665998 -0.995983 10 1 0 0.597979 1.222541 -1.607018 11 6 0 -0.319012 -0.750791 -1.021387 12 1 0 0.212765 -1.544539 -1.540888 13 6 0 -1.216377 1.263065 -0.244855 14 6 0 -1.580088 -0.960619 -0.246580 15 8 0 -2.263016 -1.966774 -0.090973 16 8 0 -1.548928 2.433655 -0.095194 17 8 0 -2.009381 0.249726 0.344913 18 6 0 2.449729 0.692256 -0.417098 19 1 0 3.498526 0.980130 -0.273901 20 1 0 2.108225 1.155736 -1.377711 21 6 0 2.249003 -0.810723 -0.578523 22 1 0 3.221392 -1.329762 -0.531880 23 1 0 1.829106 -0.979834 -1.610016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547004 0.9052571 0.6832445 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 473.4098547130 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999251 -0.014132 0.006476 -0.035449 Ang= -4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.127296274011E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 1.0003 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 -0.015172492 0.023501764 0.012068359 2 6 -0.014322705 0.016437213 0.001286744 3 6 0.005986274 0.010880787 0.015522813 4 6 0.020898069 0.005848791 0.000924939 5 1 -0.005159011 -0.000873414 -0.009336564 6 1 0.004716280 -0.000165533 0.004942418 7 1 0.000773022 -0.005434417 -0.002006083 8 1 -0.000488440 -0.002032941 -0.005327854 9 6 -0.017659543 0.012579646 0.019071844 10 1 0.010017742 -0.014470770 -0.033367981 11 6 -0.020511296 0.026217492 0.022443730 12 1 0.006566356 -0.028366309 -0.033432679 13 6 0.001883644 0.007748460 -0.019392184 14 6 -0.001586149 -0.017230218 0.002741947 15 8 0.000163178 0.013726369 -0.003507094 16 8 -0.008991783 -0.006841203 0.007650459 17 8 0.015633646 -0.008385676 -0.002500111 18 6 -0.031383767 -0.037411903 -0.011060349 19 1 -0.009665514 0.013422829 0.007522574 20 1 0.032533325 0.006533976 0.008395756 21 6 0.003185695 -0.017230083 -0.002369242 22 1 -0.005143361 -0.000160073 0.012024067 23 1 0.027726831 0.001705215 0.007704492 ------------------------------------------------------------------- Cartesian Forces: Max 0.037411903 RMS 0.014799397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.026202097 RMS 0.008704567 Search for a saddle point. Step number 4 out of a maximum of 137 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 --- -0.31290 -0.00325 0.00211 0.00439 0.00759 Eigenvalues --- 0.01101 0.01234 0.01336 0.01613 0.01745 Eigenvalues --- 0.02067 0.02178 0.02731 0.02784 0.03017 Eigenvalues --- 0.03098 0.03515 0.04401 0.04669 0.04806 Eigenvalues --- 0.05324 0.06241 0.07186 0.07865 0.08801 Eigenvalues --- 0.09875 0.10411 0.10570 0.11046 0.11335 Eigenvalues --- 0.11893 0.14570 0.15699 0.16254 0.16995 Eigenvalues --- 0.19111 0.19301 0.20955 0.23153 0.24440 Eigenvalues --- 0.25802 0.27580 0.31607 0.33155 0.34948 Eigenvalues --- 0.35078 0.35935 0.36345 0.37022 0.37880 Eigenvalues --- 0.40373 0.40469 0.40970 0.41675 0.42213 Eigenvalues --- 0.46875 0.49153 0.50041 0.58881 0.68452 Eigenvalues --- 0.95556 0.97286 1.24004 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 0.31056 0.29676 -0.28442 -0.28028 -0.25201 R7 R16 D36 A20 A34 1 0.21894 0.20972 -0.18735 0.18346 0.16722 RFO step: Lambda0=1.154803395D-03 Lambda=-5.40786327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.05371993 RMS(Int)= 0.00218179 Iteration 2 RMS(Cart)= 0.00315109 RMS(Int)= 0.00104378 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00104376 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00104376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71777 -0.01844 0.00000 -0.00129 -0.00131 2.71646 R2 2.08569 0.00340 0.00000 0.00248 0.00248 2.08817 R3 2.83628 0.00500 0.00000 -0.00012 -0.00031 2.83596 R4 2.68960 -0.00237 0.00000 -0.01630 -0.01626 2.67335 R5 2.08528 0.00133 0.00000 -0.00331 -0.00331 2.08197 R6 2.85602 -0.00488 0.00000 -0.02435 -0.02420 2.83182 R7 2.58646 0.00249 0.00000 0.00557 0.00558 2.59203 R8 2.07695 -0.00036 0.00000 -0.00010 -0.00010 2.07685 R9 2.07650 -0.00067 0.00000 -0.00087 -0.00087 2.07564 R10 2.03372 0.01357 0.00000 0.03257 0.03314 2.06686 R11 2.71213 0.00390 0.00000 0.00047 0.00165 2.71378 R12 2.79430 0.00522 0.00000 0.01741 0.01832 2.81262 R13 2.88942 0.01970 0.00000 0.17898 0.17911 3.06853 R14 2.05512 0.01193 0.00000 0.00433 0.00410 2.05922 R15 2.82491 -0.00366 0.00000 -0.01416 -0.01454 2.81037 R16 3.23813 0.02092 0.00000 0.13718 0.13689 3.37502 R17 2.31695 -0.00949 0.00000 -0.00524 -0.00524 2.31171 R18 2.67484 -0.00601 0.00000 -0.00668 -0.00707 2.66777 R19 2.31671 -0.01125 0.00000 -0.00372 -0.00372 2.31299 R20 2.67187 -0.00620 0.00000 0.00071 -0.00044 2.67143 R21 2.07298 0.00665 0.00000 0.01198 0.01198 2.08496 R22 2.11634 0.02186 0.00000 0.01230 0.01181 2.12815 R23 2.88163 0.00631 0.00000 -0.00842 -0.00861 2.87302 R24 2.08480 0.00843 0.00000 0.01227 0.01227 2.09707 R25 2.12868 0.02238 0.00000 0.00824 0.00863 2.13731 A1 2.03119 -0.00185 0.00000 -0.00938 -0.00944 2.02175 A2 2.16665 -0.01377 0.00000 -0.05255 -0.05262 2.11403 A3 1.91727 0.01471 0.00000 0.03818 0.03755 1.95482 A4 2.02211 0.00504 0.00000 0.02319 0.02332 2.04542 A5 2.10708 -0.00128 0.00000 0.00185 0.00143 2.10851 A6 2.06272 -0.00617 0.00000 -0.01017 -0.01054 2.05218 A7 2.02887 0.00466 0.00000 0.00410 0.00378 2.03265 A8 2.14761 -0.00694 0.00000 -0.01459 -0.01461 2.13300 A9 2.10647 0.00239 0.00000 0.01107 0.01105 2.11752 A10 2.03762 0.00395 0.00000 -0.00205 -0.00247 2.03514 A11 2.10294 -0.00330 0.00000 -0.00080 -0.00077 2.10217 A12 2.14223 -0.00073 0.00000 0.00214 0.00220 2.14442 A13 2.21690 -0.00920 0.00000 -0.01339 -0.01901 2.19789 A14 2.17355 0.00671 0.00000 -0.02323 -0.03057 2.14298 A15 1.86176 0.00031 0.00000 -0.00695 -0.00981 1.85195 A16 2.12335 -0.00376 0.00000 -0.09110 -0.08924 2.03412 A17 2.28020 -0.00143 0.00000 -0.01018 -0.01116 2.26904 A18 1.83718 0.00151 0.00000 0.01322 0.01448 1.85166 A19 2.16234 -0.00080 0.00000 -0.00667 -0.00791 2.15443 A20 1.81314 0.00375 0.00000 0.04543 0.04440 1.85755 A21 2.28351 0.01500 0.00000 0.02374 0.02293 2.30644 A22 1.92714 -0.00833 0.00000 -0.01134 -0.00972 1.91742 A23 2.07224 -0.00674 0.00000 -0.01238 -0.01319 2.05905 A24 2.27959 0.01211 0.00000 0.03048 0.03054 2.31013 A25 1.93137 -0.00509 0.00000 -0.00933 -0.00965 1.92172 A26 2.07182 -0.00706 0.00000 -0.02171 -0.02162 2.05020 A27 1.84256 0.01175 0.00000 0.01521 0.01477 1.85733 A28 2.18437 -0.01806 0.00000 -0.06220 -0.06211 2.12226 A29 1.69635 0.00999 0.00000 0.02240 0.02187 1.71822 A30 1.83724 0.01502 0.00000 0.03246 0.03214 1.86938 A31 1.87016 -0.00358 0.00000 0.00554 0.00614 1.87630 A32 1.98049 -0.00091 0.00000 -0.00559 -0.00582 1.97467 A33 1.85143 0.00044 0.00000 0.02322 0.02165 1.87308 A34 2.03523 0.01445 0.00000 -0.04266 -0.04256 1.99267 A35 2.06856 -0.01281 0.00000 -0.02619 -0.02650 2.04206 A36 2.01646 -0.00952 0.00000 -0.03521 -0.03578 1.98067 A37 1.68448 0.02620 0.00000 0.05777 0.05839 1.74287 A38 1.92113 0.01184 0.00000 0.01862 0.01773 1.93887 A39 1.86918 -0.01203 0.00000 -0.01079 -0.01064 1.85853 A40 1.87196 -0.00202 0.00000 0.00610 0.00657 1.87854 A41 1.94352 0.01729 0.00000 -0.02614 -0.02642 1.91710 D1 3.05168 -0.00109 0.00000 -0.01122 -0.01182 3.03986 D2 -0.06033 0.00172 0.00000 0.01515 0.01485 -0.04548 D3 -0.74294 0.00291 0.00000 -0.03752 -0.03706 -0.77999 D4 2.42824 0.00572 0.00000 -0.01116 -0.01039 2.41785 D5 -1.64681 0.00450 0.00000 0.07966 0.07956 -1.56725 D6 2.59607 0.00972 0.00000 0.08424 0.08417 2.68024 D7 0.69551 0.00253 0.00000 0.04481 0.04503 0.74054 D8 0.87764 0.00379 0.00000 0.04217 0.04182 0.91945 D9 -1.16267 0.00901 0.00000 0.04676 0.04643 -1.11624 D10 -3.06324 0.00182 0.00000 0.00732 0.00728 -3.05595 D11 -3.09958 0.00111 0.00000 0.05803 0.05849 -3.04110 D12 0.06529 -0.00418 0.00000 0.02939 0.03001 0.09531 D13 0.49605 0.00828 0.00000 0.02569 0.02598 0.52202 D14 -2.62226 0.00299 0.00000 -0.00296 -0.00250 -2.62476 D15 -0.48345 -0.00104 0.00000 -0.01533 -0.01594 -0.49939 D16 1.85228 -0.00829 0.00000 -0.05841 -0.05778 1.79449 D17 -2.46444 0.00112 0.00000 -0.03009 -0.03020 -2.49465 D18 3.12242 0.00344 0.00000 -0.05688 -0.05711 3.06531 D19 -0.82504 -0.00381 0.00000 -0.09997 -0.09896 -0.92400 D20 1.14143 0.00560 0.00000 -0.07165 -0.07138 1.07005 D21 0.07402 -0.00078 0.00000 0.01814 0.01859 0.09261 D22 -3.09788 -0.00370 0.00000 -0.00893 -0.00884 -3.10672 D23 -3.09027 0.00424 0.00000 0.04570 0.04643 -3.04384 D24 0.02102 0.00131 0.00000 0.01863 0.01900 0.04002 D25 -1.27245 -0.00037 0.00000 -0.06997 -0.06800 -1.34045 D26 2.16996 0.00982 0.00000 0.13847 0.13798 2.30795 D27 0.14868 -0.00128 0.00000 0.09917 0.09980 0.24848 D28 -2.90421 0.00794 0.00000 0.14560 0.14621 -2.75800 D29 3.03263 -0.00874 0.00000 -0.08153 -0.08125 2.95138 D30 -0.02025 0.00047 0.00000 -0.03510 -0.03484 -0.05509 D31 -0.07709 -0.00854 0.00000 -0.14858 -0.14789 -0.22497 D32 3.03743 -0.01175 0.00000 -0.14794 -0.14710 2.89033 D33 -2.96914 0.00162 0.00000 0.02470 0.02403 -2.94510 D34 0.14538 -0.00159 0.00000 0.02534 0.02482 0.17020 D35 -0.23096 -0.00235 0.00000 -0.01780 -0.01557 -0.24653 D36 0.54309 0.01456 0.00000 0.04591 0.04642 0.58951 D37 -2.70164 0.00393 0.00000 -0.00730 -0.00617 -2.70781 D38 2.99940 -0.00131 0.00000 0.01286 0.01255 3.01195 D39 -0.11076 0.00048 0.00000 0.03528 0.03503 -0.07574 D40 -0.06112 0.00716 0.00000 0.05562 0.05545 -0.00568 D41 3.11189 0.00895 0.00000 0.07804 0.07793 -3.09337 D42 1.04713 -0.00158 0.00000 -0.09980 -0.09984 0.94729 D43 -0.21067 0.00048 0.00000 -0.00502 -0.00507 -0.21573 D44 2.90757 -0.00190 0.00000 -0.00383 -0.00378 2.90379 D45 0.19784 0.00031 0.00000 -0.01762 -0.01751 0.18034 D46 -2.91655 0.00147 0.00000 0.00075 0.00018 -2.91637 D47 -0.58517 -0.01266 0.00000 0.03460 0.03477 -0.55040 D48 -2.85873 0.00417 0.00000 0.09108 0.09125 -2.76748 D49 1.30353 0.00689 0.00000 0.08220 0.08280 1.38633 D50 -0.08534 -0.00384 0.00000 -0.02609 -0.02613 -0.11147 D51 -2.46120 0.01137 0.00000 0.03639 0.03681 -2.42439 D52 1.79246 0.01430 0.00000 0.02544 0.02574 1.81820 D53 2.36309 -0.01567 0.00000 -0.08861 -0.08882 2.27427 D54 -0.01277 -0.00045 0.00000 -0.02614 -0.02588 -0.03866 D55 -2.04230 0.00248 0.00000 -0.03709 -0.03695 -2.07925 D56 -1.87156 -0.02027 0.00000 -0.07010 -0.07058 -1.94214 D57 2.03577 -0.00505 0.00000 -0.00762 -0.00765 2.02812 D58 0.00624 -0.00212 0.00000 -0.01857 -0.01872 -0.01247 D59 0.17888 0.00305 0.00000 0.07955 0.07947 0.25835 D60 -1.95985 0.00963 0.00000 0.08658 0.08644 -1.87342 D61 2.26150 0.00307 0.00000 0.06729 0.06790 2.32940 Item Value Threshold Converged? Maximum Force 0.026202 0.000015 NO RMS Force 0.008705 0.000010 NO Maximum Displacement 0.177932 0.000060 NO RMS Displacement 0.055298 0.000040 NO Predicted change in Energy=-2.862878D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.917839 6.267531 -1.660401 2 6 0 -4.365276 4.043337 -0.293899 3 6 0 -5.442032 4.958064 -0.365817 4 6 0 -5.198337 6.138776 -1.019991 5 1 0 -3.772180 7.179766 -2.266754 6 1 0 -4.574001 3.053215 0.141883 7 1 0 -6.426181 4.740045 0.072090 8 1 0 -5.948370 6.936130 -1.110080 9 6 0 -3.911921 4.746509 -2.938176 10 1 0 -2.886444 5.068046 -3.141326 11 6 0 -4.300436 3.510533 -2.318728 12 1 0 -3.703409 2.786519 -1.764836 13 6 0 -5.070130 5.173687 -3.769636 14 6 0 -5.708297 3.267208 -2.731574 15 8 0 -6.458956 2.312422 -2.579832 16 8 0 -5.192764 6.042705 -4.621836 17 8 0 -6.189483 4.361481 -3.486202 18 6 0 -2.656472 5.848021 -0.963877 19 1 0 -2.081310 6.550446 -0.336910 20 1 0 -2.033767 5.618119 -1.873621 21 6 0 -2.947312 4.527445 -0.268954 22 1 0 -2.487596 4.497776 0.740633 23 1 0 -2.456561 3.721632 -0.892672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.648502 0.000000 3 C 2.390358 1.414674 0.000000 4 C 1.437490 2.368980 1.371645 0.000000 5 H 1.105013 3.752480 3.367183 2.161481 0.000000 6 H 3.743074 1.101732 2.153994 3.355657 4.844881 7 H 3.409768 2.206056 1.099021 2.157937 4.297227 8 H 2.207472 3.397144 2.173258 1.098380 2.476501 9 C 1.986517 2.773478 3.000504 2.696795 2.528057 10 H 2.166952 3.368206 3.774464 3.315324 2.451279 11 C 2.860212 2.094759 2.685600 3.066041 3.707429 12 H 3.489174 2.044827 3.113788 3.745295 4.422360 13 C 2.640671 3.722265 3.430858 2.916913 2.822708 14 C 3.654461 2.889350 2.920051 3.381638 4.390070 15 O 4.790148 3.550360 3.596585 4.320098 5.568467 16 O 3.232039 4.838723 4.399122 3.603130 2.976134 17 O 3.482376 3.690494 3.263647 3.197396 3.908086 18 C 1.500727 2.574056 2.984802 2.559056 2.171598 19 H 2.281339 3.391746 3.719001 3.217441 2.641852 20 H 2.004227 3.226668 3.784892 3.318775 2.369678 21 C 2.430215 1.498534 2.533464 2.868372 3.421464 22 H 3.307959 2.191450 3.188227 3.625024 4.229374 23 H 3.034196 2.026133 3.274046 3.657340 3.946853 6 7 8 9 10 6 H 0.000000 7 H 2.506160 0.000000 8 H 4.305035 2.539413 0.000000 9 C 3.576641 3.922149 3.504782 0.000000 10 H 4.205574 4.792011 4.122025 1.093736 0.000000 11 C 2.517654 3.427318 3.988889 1.436070 2.258736 12 H 2.112969 3.821525 4.763174 2.293854 2.787027 13 C 4.476888 4.097046 3.309192 1.488374 2.274735 14 C 3.096640 3.247329 4.018441 2.336233 3.372501 15 O 3.392575 3.595431 4.878478 3.541268 4.546601 16 O 5.657997 5.025056 3.701564 2.481006 2.908776 17 O 4.181428 3.586193 3.511824 2.373998 3.395326 18 C 3.565187 4.063440 3.470151 2.585988 2.324335 19 H 4.321270 4.724695 3.962410 3.656762 3.272690 20 H 4.134462 4.883657 4.200507 2.328184 1.623796 21 C 2.233441 3.502005 3.938985 2.846612 2.923435 22 H 2.607363 4.002262 4.620353 3.952746 3.943843 23 H 2.449620 4.210205 4.751105 2.711555 2.655951 11 12 13 14 15 11 C 0.000000 12 H 1.089694 0.000000 13 C 2.337444 3.403780 0.000000 14 C 1.487186 2.277108 2.262629 0.000000 15 O 2.482510 2.912392 3.395778 1.223982 0.000000 16 O 3.537294 4.580761 1.223305 3.397388 4.437119 17 O 2.378152 3.409423 1.411723 1.413661 2.256715 18 C 3.162608 3.333228 3.762015 4.370238 5.437891 19 H 4.253610 4.340199 4.755220 5.446935 6.492714 20 H 3.126951 3.288996 3.607200 4.445788 5.568542 21 C 2.658313 2.416645 4.144727 3.908418 4.751645 22 H 3.690627 3.268636 5.241075 4.893203 5.618982 23 H 2.340529 1.785984 4.149233 3.763223 4.566350 16 17 18 19 20 16 O 0.000000 17 O 2.260448 0.000000 18 C 4.455484 4.588473 0.000000 19 H 5.319731 5.620203 1.103313 0.000000 20 H 4.208588 4.631363 1.126166 1.798048 0.000000 21 C 5.126953 4.570547 1.520337 2.201615 2.144548 22 H 6.201678 5.620380 2.181063 2.353641 2.880183 23 H 5.175022 4.590263 2.136952 2.907211 2.176621 21 22 23 21 C 0.000000 22 H 1.109723 0.000000 23 H 1.131016 1.808604 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251621 1.210664 0.374498 2 6 0 1.261261 -1.431363 0.189653 3 6 0 0.828905 -0.894460 1.425010 4 6 0 0.878882 0.470641 1.549151 5 1 0 1.191182 2.310780 0.459031 6 1 0 1.135461 -2.515650 0.040288 7 1 0 0.466061 -1.529859 2.245046 8 1 0 0.599107 0.995859 2.472358 9 6 0 -0.140816 0.678876 -0.938732 10 1 0 0.449023 1.279320 -1.637170 11 6 0 -0.322822 -0.744444 -0.996450 12 1 0 0.218950 -1.497342 -1.568343 13 6 0 -1.323030 1.217254 -0.212251 14 6 0 -1.568434 -1.031896 -0.236487 15 8 0 -2.223362 -2.054436 -0.082817 16 8 0 -1.740175 2.356198 -0.053274 17 8 0 -2.066939 0.155523 0.346577 18 6 0 2.403028 0.775114 -0.483838 19 1 0 3.430652 1.130203 -0.296216 20 1 0 2.062031 1.224511 -1.458524 21 6 0 2.309361 -0.735778 -0.624748 22 1 0 3.311536 -1.206593 -0.550820 23 1 0 1.912086 -0.937160 -1.664371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2568484 0.8709154 0.6635078 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 470.7704630254 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999640 0.000180 -0.011491 -0.024237 Ang= 3.07 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) = -0.133267714865E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 0.9997 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 -0.013747049 0.012645869 0.005816116 2 6 -0.011418328 0.004604574 -0.004067369 3 6 0.002499634 0.012521810 0.010018415 4 6 0.012591334 0.001088128 0.000062550 5 1 -0.002473229 -0.001216842 -0.006408582 6 1 0.003064913 -0.000891967 0.003646558 7 1 0.000218453 -0.003417768 -0.001499495 8 1 -0.001011243 -0.001962763 -0.004082512 9 6 -0.006507577 0.020871831 0.014533200 10 1 0.000109720 -0.015055572 -0.025770042 11 6 -0.013818367 0.021244962 0.029892587 12 1 0.004459900 -0.018800206 -0.028116082 13 6 0.001352675 0.003060533 -0.010515806 14 6 0.000974478 -0.010753571 0.000345255 15 8 -0.000408303 0.008955462 -0.000553658 16 8 -0.005709712 -0.003626459 0.005405428 17 8 0.010890862 -0.005147391 -0.003135251 18 6 -0.018804418 -0.025218029 -0.012963938 19 1 -0.008849224 0.009237537 0.004672146 20 1 0.025614426 0.004702890 0.011189419 21 6 0.006220457 -0.015448585 -0.004393642 22 1 -0.003716286 0.001012084 0.007117422 23 1 0.018466885 0.001593472 0.008807281 ------------------------------------------------------------------- Cartesian Forces: Max 0.029892587 RMS 0.011318967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018972279 RMS 0.005624443 Search for a saddle point. Step number 5 out of a maximum of 137 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 --- -0.31854 -0.00368 0.00254 0.00460 0.00894 Eigenvalues --- 0.01090 0.01249 0.01574 0.01601 0.02037 Eigenvalues --- 0.02166 0.02343 0.02654 0.02775 0.02961 Eigenvalues --- 0.03088 0.03887 0.04348 0.04651 0.04783 Eigenvalues --- 0.05505 0.06260 0.07353 0.08083 0.08707 Eigenvalues --- 0.09890 0.10209 0.10534 0.11061 0.11328 Eigenvalues --- 0.11821 0.14682 0.15364 0.16266 0.16988 Eigenvalues --- 0.19064 0.19379 0.20960 0.23014 0.24277 Eigenvalues --- 0.25773 0.27553 0.31576 0.33076 0.34915 Eigenvalues --- 0.35066 0.35931 0.36341 0.36980 0.37856 Eigenvalues --- 0.40385 0.40466 0.40954 0.41643 0.42193 Eigenvalues --- 0.46726 0.49081 0.49953 0.58822 0.68379 Eigenvalues --- 0.95554 0.97283 1.24092 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 -0.31302 -0.30876 0.27862 0.27470 0.24254 R7 D36 A34 D42 A20 1 -0.21196 0.20630 -0.18821 -0.17505 -0.16897 RFO step: Lambda0=2.422934943D-03 Lambda=-3.26063927D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.480 Iteration 1 RMS(Cart)= 0.05756971 RMS(Int)= 0.00300842 Iteration 2 RMS(Cart)= 0.00418156 RMS(Int)= 0.00145295 Iteration 3 RMS(Cart)= 0.00002064 RMS(Int)= 0.00145291 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00145291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71646 -0.01089 0.00000 -0.04063 -0.04073 2.67574 R2 2.08817 0.00219 0.00000 0.00361 0.00361 2.09178 R3 2.83596 0.00734 0.00000 0.00384 0.00384 2.83981 R4 2.67335 0.00223 0.00000 -0.03406 -0.03417 2.63917 R5 2.08197 0.00166 0.00000 -0.00358 -0.00358 2.07840 R6 2.83182 0.00255 0.00000 -0.02154 -0.02137 2.81045 R7 2.59203 -0.00047 0.00000 0.02263 0.02238 2.61441 R8 2.07685 -0.00012 0.00000 0.00003 0.00003 2.07688 R9 2.07564 -0.00040 0.00000 0.00015 0.00015 2.07579 R10 2.06686 0.00245 0.00000 0.00273 0.00138 2.06824 R11 2.71378 0.00563 0.00000 -0.03047 -0.03210 2.68168 R12 2.81262 0.00195 0.00000 0.01353 0.01374 2.82636 R13 3.06853 0.01023 0.00000 0.13687 0.13548 3.20401 R14 2.05922 0.00559 0.00000 0.01087 0.01077 2.07000 R15 2.81037 -0.00330 0.00000 -0.01623 -0.01639 2.79398 R16 3.37502 0.00682 0.00000 0.14871 0.15040 3.52542 R17 2.31171 -0.00577 0.00000 -0.00516 -0.00516 2.30655 R18 2.66777 -0.00521 0.00000 -0.01219 -0.01221 2.65556 R19 2.31299 -0.00680 0.00000 -0.00379 -0.00379 2.30920 R20 2.67143 -0.00421 0.00000 0.00758 0.00777 2.67920 R21 2.08496 0.00392 0.00000 0.00851 0.00851 2.09347 R22 2.12815 0.00971 0.00000 0.00525 0.00549 2.13363 R23 2.87302 0.00512 0.00000 0.01192 0.01339 2.88641 R24 2.09707 0.00491 0.00000 0.00786 0.00786 2.10493 R25 2.13731 0.00522 0.00000 0.01555 0.01614 2.15345 A1 2.02175 -0.00114 0.00000 -0.00112 -0.00128 2.02048 A2 2.11403 -0.00746 0.00000 -0.02051 -0.02047 2.09356 A3 1.95482 0.00851 0.00000 0.01409 0.01399 1.96881 A4 2.04542 0.00389 0.00000 0.02468 0.02223 2.06766 A5 2.10851 -0.00155 0.00000 0.02281 0.02178 2.13028 A6 2.05218 -0.00368 0.00000 -0.00404 -0.00685 2.04533 A7 2.03265 0.00306 0.00000 0.00550 0.00577 2.03842 A8 2.13300 -0.00428 0.00000 -0.00458 -0.00488 2.12812 A9 2.11752 0.00120 0.00000 -0.00104 -0.00133 2.11619 A10 2.03514 0.00355 0.00000 0.00692 0.00727 2.04242 A11 2.10217 -0.00238 0.00000 0.00457 0.00435 2.10651 A12 2.14442 -0.00125 0.00000 -0.01235 -0.01259 2.13183 A13 2.19789 -0.00454 0.00000 -0.09583 -0.09875 2.09914 A14 2.14298 0.00190 0.00000 0.04309 0.03843 2.18141 A15 1.85195 -0.00034 0.00000 -0.00214 -0.00263 1.84932 A16 2.03412 -0.01562 0.00000 -0.02595 -0.03133 2.00278 A17 2.26904 0.00387 0.00000 -0.00675 -0.01001 2.25903 A18 1.85166 -0.00020 0.00000 0.01797 0.01853 1.87019 A19 2.15443 -0.00468 0.00000 -0.00628 -0.00423 2.15020 A20 1.85755 -0.00427 0.00000 0.04508 0.04390 1.90145 A21 2.30644 0.00872 0.00000 0.01644 0.01637 2.32281 A22 1.91742 -0.00418 0.00000 -0.01077 -0.01062 1.90681 A23 2.05905 -0.00458 0.00000 -0.00576 -0.00590 2.05315 A24 2.31013 0.00685 0.00000 0.02797 0.02828 2.33841 A25 1.92172 -0.00224 0.00000 -0.01367 -0.01424 1.90748 A26 2.05020 -0.00465 0.00000 -0.01436 -0.01403 2.03617 A27 1.85733 0.00708 0.00000 0.01144 0.01088 1.86821 A28 2.12226 -0.00852 0.00000 -0.06636 -0.06642 2.05584 A29 1.71822 0.00285 0.00000 0.05342 0.05311 1.77132 A30 1.86938 0.00867 0.00000 0.02418 0.02302 1.89240 A31 1.87630 -0.00106 0.00000 -0.00438 -0.00394 1.87236 A32 1.97467 -0.00265 0.00000 -0.00036 -0.00023 1.97444 A33 1.87308 0.00223 0.00000 0.00667 0.00611 1.87919 A34 1.99267 -0.01302 0.00000 -0.08366 -0.08593 1.90674 A35 2.04206 -0.00813 0.00000 -0.02186 -0.02161 2.02046 A36 1.98067 -0.00367 0.00000 -0.03214 -0.03269 1.94798 A37 1.74287 0.01114 0.00000 0.05287 0.05186 1.79474 A38 1.93887 0.00504 0.00000 0.00569 0.00424 1.94311 A39 1.85853 -0.00368 0.00000 -0.00218 -0.00095 1.85758 A40 1.87854 0.00048 0.00000 0.00794 0.00841 1.88695 A41 1.91710 -0.01897 0.00000 -0.05810 -0.05705 1.86005 D1 3.03986 -0.00023 0.00000 0.01922 0.01925 3.05911 D2 -0.04548 0.00128 0.00000 0.03619 0.03619 -0.00929 D3 -0.77999 0.00296 0.00000 0.01328 0.01316 -0.76683 D4 2.41785 0.00447 0.00000 0.03025 0.03011 2.44796 D5 -1.56725 0.00365 0.00000 0.05225 0.05175 -1.51550 D6 2.68024 0.00687 0.00000 0.04856 0.05019 2.73044 D7 0.74054 0.00094 0.00000 0.01391 0.01392 0.75445 D8 0.91945 0.00364 0.00000 0.04181 0.04097 0.96042 D9 -1.11624 0.00685 0.00000 0.03812 0.03941 -1.07683 D10 -3.05595 0.00092 0.00000 0.00347 0.00314 -3.05282 D11 -3.04110 0.00103 0.00000 0.08258 0.08335 -2.95775 D12 0.09531 -0.00290 0.00000 0.05595 0.05660 0.15191 D13 0.52202 0.00533 0.00000 -0.02919 -0.02987 0.49216 D14 -2.62476 0.00140 0.00000 -0.05582 -0.05661 -2.68137 D15 -0.49939 0.00008 0.00000 0.05886 0.05857 -0.44082 D16 1.79449 -0.00451 0.00000 0.01086 0.01146 1.80595 D17 -2.49465 0.00080 0.00000 0.03696 0.03626 -2.45839 D18 3.06531 0.00263 0.00000 -0.06004 -0.05995 3.00535 D19 -0.92400 -0.00195 0.00000 -0.10804 -0.10706 -1.03106 D20 1.07005 0.00336 0.00000 -0.08194 -0.08226 0.98779 D21 0.09261 -0.00154 0.00000 0.01083 0.01048 0.10309 D22 -3.10672 -0.00312 0.00000 -0.00597 -0.00612 -3.11284 D23 -3.04384 0.00238 0.00000 0.03722 0.03704 -3.00680 D24 0.04002 0.00079 0.00000 0.02042 0.02044 0.06046 D25 -1.34045 -0.00721 0.00000 -0.17694 -0.17293 -1.51338 D26 2.30795 0.00067 0.00000 -0.03279 -0.03131 2.27663 D27 0.24848 -0.00258 0.00000 0.11676 0.11220 0.36067 D28 -2.75800 0.00629 0.00000 0.07567 0.06951 -2.68849 D29 2.95138 -0.00862 0.00000 0.00825 0.01031 2.96170 D30 -0.05509 0.00025 0.00000 -0.03284 -0.03238 -0.08747 D31 -0.22497 -0.00691 0.00000 -0.12820 -0.13125 -0.35622 D32 2.89033 -0.00882 0.00000 -0.13292 -0.13805 2.75228 D33 -2.94510 0.00089 0.00000 0.01906 0.02068 -2.92442 D34 0.17020 -0.00102 0.00000 0.01435 0.01388 0.18408 D35 -0.24653 0.00543 0.00000 0.13836 0.13718 -0.10934 D36 0.58951 0.01509 0.00000 -0.02238 -0.02381 0.56571 D37 -2.70781 0.00532 0.00000 0.02653 0.02633 -2.68147 D38 3.01195 -0.00066 0.00000 0.04023 0.04070 3.05265 D39 -0.07574 0.00037 0.00000 0.04220 0.04132 -0.03442 D40 -0.00568 0.00668 0.00000 0.00277 0.00203 -0.00365 D41 -3.09337 0.00771 0.00000 0.00473 0.00265 -3.09072 D42 0.94729 -0.00997 0.00000 -0.04244 -0.04233 0.90496 D43 -0.21573 0.00035 0.00000 0.01078 0.01070 -0.20503 D44 2.90379 -0.00102 0.00000 0.00722 0.00550 2.90929 D45 0.18034 0.00007 0.00000 -0.03154 -0.03073 0.14961 D46 -2.91637 0.00055 0.00000 -0.03139 -0.03171 -2.94808 D47 -0.55040 0.00146 0.00000 -0.01191 -0.01346 -0.56386 D48 -2.76748 0.01009 0.00000 0.03791 0.03665 -2.73084 D49 1.38633 0.01259 0.00000 0.03704 0.03569 1.42202 D50 -0.11147 -0.00215 0.00000 -0.04946 -0.04903 -0.16049 D51 -2.42439 0.00612 0.00000 0.01436 0.01475 -2.40965 D52 1.81820 0.00503 0.00000 0.00314 0.00298 1.82118 D53 2.27427 -0.00834 0.00000 -0.12059 -0.12072 2.15355 D54 -0.03866 -0.00007 0.00000 -0.05676 -0.05695 -0.09560 D55 -2.07925 -0.00116 0.00000 -0.06799 -0.06871 -2.14796 D56 -1.94214 -0.00975 0.00000 -0.12184 -0.12172 -2.06386 D57 2.02812 -0.00148 0.00000 -0.05802 -0.05795 1.97017 D58 -0.01247 -0.00257 0.00000 -0.06924 -0.06971 -0.08219 D59 0.25835 -0.00184 0.00000 0.08767 0.08778 0.34613 D60 -1.87342 0.00354 0.00000 0.08862 0.08786 -1.78556 D61 2.32940 -0.00066 0.00000 0.07902 0.07901 2.40841 Item Value Threshold Converged? Maximum Force 0.018972 0.000015 NO RMS Force 0.005624 0.000010 NO Maximum Displacement 0.198574 0.000060 NO RMS Displacement 0.059395 0.000040 NO Predicted change in Energy=-1.664954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.933216 6.209625 -1.707835 2 6 0 -4.334319 4.046922 -0.212904 3 6 0 -5.410851 4.927524 -0.339724 4 6 0 -5.186757 6.086651 -1.061001 5 1 0 -3.806289 7.106053 -2.344690 6 1 0 -4.522728 3.044348 0.198187 7 1 0 -6.399409 4.701989 0.084265 8 1 0 -5.963385 6.852165 -1.193112 9 6 0 -3.924300 4.783353 -2.917346 10 1 0 -2.870238 4.977604 -3.138881 11 6 0 -4.319603 3.543661 -2.351040 12 1 0 -3.722725 2.808261 -1.800755 13 6 0 -5.075038 5.236878 -3.758220 14 6 0 -5.726887 3.314526 -2.742248 15 8 0 -6.508631 2.387115 -2.593903 16 8 0 -5.198891 6.112514 -4.599481 17 8 0 -6.189852 4.422524 -3.495964 18 6 0 -2.673878 5.827517 -0.982333 19 1 0 -2.186391 6.597872 -0.352913 20 1 0 -1.976748 5.607079 -1.842689 21 6 0 -2.923305 4.516115 -0.240024 22 1 0 -2.478368 4.537439 0.780913 23 1 0 -2.397264 3.701676 -0.838823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.659509 0.000000 3 C 2.387241 1.396590 0.000000 4 C 1.415939 2.367786 1.383487 0.000000 5 H 1.106922 3.765847 3.367565 2.143065 0.000000 6 H 3.741580 1.099840 2.150456 3.358883 4.845302 7 H 3.400985 2.186782 1.099035 2.167821 4.289943 8 H 2.190750 3.388813 2.176651 1.098461 2.458384 9 C 1.870094 2.832746 2.979053 2.595843 2.395161 10 H 2.166954 3.401624 3.780543 3.303609 2.457077 11 C 2.769544 2.196614 2.674190 2.980428 3.599189 12 H 3.409137 2.104662 3.078255 3.665851 4.332881 13 C 2.540488 3.812339 3.448854 2.830122 2.664884 14 C 3.559336 2.978798 2.910973 3.286793 4.268773 15 O 4.693556 3.626534 3.569331 4.217073 5.443632 16 O 3.158003 4.925060 4.426585 3.538595 2.830290 17 O 3.388738 3.789797 3.289942 3.115215 3.769368 18 C 1.502761 2.553352 2.951942 2.527430 2.184725 19 H 2.244537 3.337745 3.631444 3.124889 2.617154 20 H 2.051588 3.263194 3.809694 3.338441 2.417881 21 C 2.458122 1.487225 2.523308 2.874683 3.452109 22 H 3.332664 2.161673 3.163455 3.623269 4.257997 23 H 3.066617 2.064741 3.291430 3.676784 3.980298 6 7 8 9 10 6 H 0.000000 7 H 2.506528 0.000000 8 H 4.302403 2.538713 0.000000 9 C 3.617844 3.891330 3.377992 0.000000 10 H 4.195738 4.787450 4.107012 1.094467 0.000000 11 C 2.605596 3.405587 3.871565 1.419085 2.185759 12 H 2.165989 3.782082 4.662933 2.277805 2.687631 13 C 4.556906 4.099361 3.158812 1.495644 2.304766 14 C 3.188911 3.219707 3.869192 2.331830 3.329203 15 O 3.488772 3.541631 4.711282 3.539115 4.499504 16 O 5.734845 5.036695 3.568596 2.494159 2.973886 17 O 4.280820 3.597228 3.355230 2.365950 3.384591 18 C 3.543714 4.035347 3.451839 2.529449 2.326286 19 H 4.288323 4.640584 3.877665 3.590143 3.294622 20 H 4.149070 4.908388 4.226756 2.371998 1.695487 21 C 2.217269 3.496142 3.950645 2.870795 2.935841 22 H 2.597748 3.985844 4.626021 3.978481 3.963848 23 H 2.454601 4.227278 4.771616 2.796806 2.672445 11 12 13 14 15 11 C 0.000000 12 H 1.095395 0.000000 13 C 2.327622 3.399794 0.000000 14 C 1.478512 2.271427 2.269922 0.000000 15 O 2.487655 2.927067 3.395876 1.221974 0.000000 16 O 3.525285 4.574934 1.220572 3.399533 4.429036 17 O 2.362431 3.400925 1.405263 1.417774 2.249049 18 C 3.130139 3.299364 3.717523 4.328198 5.398042 19 H 4.227447 4.337939 4.668266 5.387430 6.436946 20 H 3.163081 3.299026 3.661381 4.486486 5.609854 21 C 2.711402 2.447799 4.186545 3.945252 4.788314 22 H 3.766546 3.347161 5.275949 4.945812 5.679462 23 H 2.450950 1.865570 4.248553 3.854777 4.659584 16 17 18 19 20 16 O 0.000000 17 O 2.248515 0.000000 18 C 4.420484 4.544714 0.000000 19 H 5.229156 5.535216 1.107817 0.000000 20 H 4.270547 4.678326 1.129069 1.801404 0.000000 21 C 5.170266 4.613050 1.527420 2.211221 2.157478 22 H 6.231432 5.663920 2.193527 2.369852 2.877332 23 H 5.272931 4.686550 2.148560 2.944236 2.194343 21 22 23 21 C 0.000000 22 H 1.113883 0.000000 23 H 1.139557 1.824451 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.109344 1.235822 0.368457 2 6 0 1.414951 -1.400831 0.202167 3 6 0 0.876211 -0.907912 1.392652 4 6 0 0.777279 0.467018 1.510191 5 1 0 0.945467 2.326818 0.458723 6 1 0 1.346362 -2.480323 0.003069 7 1 0 0.517789 -1.575439 2.188780 8 1 0 0.391773 0.949719 2.418487 9 6 0 -0.144463 0.688131 -0.906397 10 1 0 0.396605 1.244794 -1.677909 11 6 0 -0.287297 -0.720099 -1.007821 12 1 0 0.303706 -1.439617 -1.584794 13 6 0 -1.366971 1.175317 -0.195709 14 6 0 -1.510593 -1.089031 -0.263890 15 8 0 -2.123534 -2.133927 -0.103524 16 8 0 -1.843449 2.285486 -0.021674 17 8 0 -2.073872 0.074733 0.317877 18 6 0 2.332192 0.895093 -0.435805 19 1 0 3.297898 1.336246 -0.119489 20 1 0 2.072524 1.341365 -1.439901 21 6 0 2.392092 -0.621836 -0.604183 22 1 0 3.430111 -1.003550 -0.471724 23 1 0 2.068131 -0.840382 -1.674640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2706426 0.8786553 0.6639250 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8207432068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999653 -0.007718 0.006069 -0.024449 Ang= -3.02 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) = -0.262057975311E-01 A.U. after 15 cycles NFock= 14 Conv=0.39D-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 0.006880962 0.004141949 -0.008530918 2 6 -0.005331288 -0.006105562 -0.007200145 3 6 -0.004434126 0.022617432 0.005468846 4 6 -0.010305801 -0.003212586 0.016280319 5 1 -0.000092904 0.001556467 -0.003615327 6 1 0.001831065 -0.001797534 0.004003010 7 1 -0.000330071 -0.002110435 -0.001177523 8 1 -0.001681205 -0.001791209 -0.003153375 9 6 0.000864802 0.029861371 0.008032034 10 1 0.001134204 -0.007472826 -0.026059676 11 6 -0.012599493 -0.003453141 0.039589577 12 1 0.001100062 -0.011565147 -0.025401553 13 6 0.001695929 -0.003233229 -0.011826326 14 6 0.001449262 -0.005701693 -0.002089021 15 8 -0.001561426 0.004535530 0.000622347 16 8 -0.003923157 0.001273910 0.002137162 17 8 0.005006122 -0.005403847 -0.002767075 18 6 -0.008137016 -0.020168322 -0.005496516 19 1 -0.007366719 0.005158170 0.003799874 20 1 0.017415094 0.005149580 0.011284155 21 6 0.010427641 -0.008247136 -0.008185242 22 1 -0.001573871 0.001275969 0.003784666 23 1 0.009531932 0.004692287 0.010500708 ------------------------------------------------------------------- Cartesian Forces: Max 0.039589577 RMS 0.010292096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020826974 RMS 0.004698555 Search for a saddle point. Step number 6 out of a maximum of 137 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 --- -0.31061 -0.00331 0.00358 0.00589 0.00838 Eigenvalues --- 0.01104 0.01276 0.01582 0.01653 0.02059 Eigenvalues --- 0.02134 0.02169 0.02761 0.02842 0.03032 Eigenvalues --- 0.03385 0.03780 0.04577 0.04646 0.04761 Eigenvalues --- 0.05506 0.06245 0.07322 0.08026 0.08621 Eigenvalues --- 0.09862 0.10143 0.10484 0.11064 0.11314 Eigenvalues --- 0.11782 0.14578 0.15145 0.16231 0.16993 Eigenvalues --- 0.19059 0.19334 0.21004 0.23471 0.24166 Eigenvalues --- 0.25798 0.27535 0.31496 0.33054 0.34896 Eigenvalues --- 0.35064 0.35941 0.36341 0.37127 0.38127 Eigenvalues --- 0.40380 0.40565 0.40983 0.41672 0.42206 Eigenvalues --- 0.46676 0.49112 0.49928 0.58862 0.68334 Eigenvalues --- 0.95553 0.97304 1.24146 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 0.32910 0.32085 -0.27002 -0.26140 -0.23529 D36 A34 R7 D42 A20 1 -0.21359 0.21280 0.20890 0.17629 0.16517 RFO step: Lambda0=3.471817403D-03 Lambda=-2.02504864D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.05736077 RMS(Int)= 0.00305444 Iteration 2 RMS(Cart)= 0.00527749 RMS(Int)= 0.00120177 Iteration 3 RMS(Cart)= 0.00001376 RMS(Int)= 0.00120173 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00120173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67574 0.01361 0.00000 0.00648 0.00643 2.68217 R2 2.09178 0.00333 0.00000 0.00691 0.00691 2.09869 R3 2.83981 0.00530 0.00000 0.00062 0.00048 2.84029 R4 2.63917 0.01259 0.00000 -0.02547 -0.02531 2.61386 R5 2.07840 0.00282 0.00000 -0.00143 -0.00143 2.07697 R6 2.81045 0.00843 0.00000 -0.00674 -0.00668 2.80377 R7 2.61441 -0.00808 0.00000 0.01302 0.01313 2.62754 R8 2.07688 0.00028 0.00000 0.00198 0.00198 2.07885 R9 2.07579 0.00032 0.00000 -0.00047 -0.00047 2.07532 R10 2.06824 0.00607 0.00000 0.02680 0.02752 2.09576 R11 2.68168 0.02083 0.00000 -0.00234 -0.00065 2.68103 R12 2.82636 0.00387 0.00000 0.02433 0.02514 2.85150 R13 3.20401 0.01081 0.00000 0.22650 0.22797 3.43197 R14 2.07000 -0.00226 0.00000 -0.00864 -0.00899 2.06101 R15 2.79398 -0.00100 0.00000 -0.01394 -0.01441 2.77958 R16 3.52542 0.00630 0.00000 0.08854 0.08704 3.61246 R17 2.30655 -0.00016 0.00000 -0.00076 -0.00076 2.30579 R18 2.65556 0.00026 0.00000 -0.00580 -0.00593 2.64963 R19 2.30920 -0.00237 0.00000 0.00022 0.00022 2.30942 R20 2.67920 -0.00091 0.00000 -0.00260 -0.00386 2.67535 R21 2.09347 0.00250 0.00000 0.00743 0.00743 2.10091 R22 2.13363 0.00768 0.00000 0.00303 0.00335 2.13698 R23 2.88641 0.00168 0.00000 -0.01112 -0.01168 2.87473 R24 2.10493 0.00286 0.00000 0.00708 0.00708 2.11201 R25 2.15345 -0.00066 0.00000 -0.01300 -0.01375 2.13970 A1 2.02048 -0.00018 0.00000 -0.00689 -0.00681 2.01367 A2 2.09356 -0.00599 0.00000 -0.01724 -0.01814 2.07542 A3 1.96881 0.00453 0.00000 0.00313 0.00310 1.97191 A4 2.06766 0.00249 0.00000 0.01507 0.01227 2.07992 A5 2.13028 -0.00185 0.00000 0.02528 0.02284 2.15313 A6 2.04533 -0.00181 0.00000 -0.00456 -0.00749 2.03784 A7 2.03842 0.00228 0.00000 0.01583 0.01593 2.05435 A8 2.12812 -0.00251 0.00000 -0.00781 -0.00797 2.12015 A9 2.11619 0.00016 0.00000 -0.00865 -0.00879 2.10740 A10 2.04242 0.00136 0.00000 0.00046 0.00034 2.04276 A11 2.10651 -0.00056 0.00000 0.00287 0.00281 2.10932 A12 2.13183 -0.00088 0.00000 -0.00494 -0.00502 2.12681 A13 2.09914 -0.00138 0.00000 0.01766 0.01225 2.11138 A14 2.18141 -0.00013 0.00000 -0.07505 -0.07694 2.10447 A15 1.84932 -0.00188 0.00000 -0.01966 -0.02228 1.82704 A16 2.00278 -0.01264 0.00000 -0.07188 -0.07072 1.93207 A17 2.25903 0.00214 0.00000 0.01417 0.01438 2.27341 A18 1.87019 -0.00214 0.00000 0.01622 0.01688 1.88706 A19 2.15020 -0.00061 0.00000 -0.02610 -0.02821 2.12199 A20 1.90145 -0.00294 0.00000 0.04228 0.04193 1.94338 A21 2.32281 0.00508 0.00000 -0.00031 -0.00099 2.32181 A22 1.90681 -0.00286 0.00000 0.00288 0.00405 1.91085 A23 2.05315 -0.00224 0.00000 -0.00200 -0.00267 2.05048 A24 2.33841 0.00375 0.00000 0.01446 0.01473 2.35313 A25 1.90748 -0.00024 0.00000 -0.00114 -0.00172 1.90576 A26 2.03617 -0.00356 0.00000 -0.01370 -0.01348 2.02269 A27 1.86821 0.00718 0.00000 0.00304 0.00251 1.87072 A28 2.05584 -0.00639 0.00000 -0.04768 -0.04775 2.00809 A29 1.77132 0.00223 0.00000 0.00347 0.00226 1.77358 A30 1.89240 0.00606 0.00000 0.03101 0.03114 1.92354 A31 1.87236 -0.00127 0.00000 0.01433 0.01520 1.88756 A32 1.97444 -0.00204 0.00000 -0.02383 -0.02436 1.95008 A33 1.87919 0.00235 0.00000 0.03276 0.03180 1.91099 A34 1.90674 -0.00121 0.00000 -0.01749 -0.01761 1.88913 A35 2.02046 -0.00438 0.00000 -0.01451 -0.01515 2.00530 A36 1.94798 -0.00288 0.00000 -0.02480 -0.02522 1.92276 A37 1.79474 0.00804 0.00000 0.05338 0.05472 1.84945 A38 1.94311 0.00206 0.00000 -0.00441 -0.00443 1.93868 A39 1.85758 -0.00094 0.00000 0.00296 0.00163 1.85921 A40 1.88695 -0.00119 0.00000 -0.00583 -0.00580 1.88115 A41 1.86005 -0.00520 0.00000 -0.00464 -0.00321 1.85684 D1 3.05911 0.00129 0.00000 0.06278 0.06277 3.12187 D2 -0.00929 0.00260 0.00000 0.08729 0.08719 0.07789 D3 -0.76683 0.00070 0.00000 0.03293 0.03292 -0.73391 D4 2.44796 0.00200 0.00000 0.05745 0.05734 2.50530 D5 -1.51550 0.00425 0.00000 0.04627 0.04661 -1.46889 D6 2.73044 0.00742 0.00000 0.04970 0.04948 2.77992 D7 0.75445 0.00159 0.00000 0.00031 0.00052 0.75498 D8 0.96042 0.00211 0.00000 0.01391 0.01409 0.97450 D9 -1.07683 0.00529 0.00000 0.01734 0.01696 -1.05987 D10 -3.05282 -0.00055 0.00000 -0.03205 -0.03200 -3.08481 D11 -2.95775 -0.00080 0.00000 0.06641 0.06691 -2.89084 D12 0.15191 -0.00339 0.00000 0.04434 0.04476 0.19667 D13 0.49216 0.00389 0.00000 -0.06726 -0.06792 0.42423 D14 -2.68137 0.00130 0.00000 -0.08933 -0.09008 -2.77145 D15 -0.44082 -0.00150 0.00000 0.09412 0.09335 -0.34747 D16 1.80595 -0.00519 0.00000 0.05163 0.05193 1.85788 D17 -2.45839 -0.00342 0.00000 0.06317 0.06334 -2.39505 D18 3.00535 0.00241 0.00000 -0.04113 -0.04162 2.96373 D19 -1.03106 -0.00127 0.00000 -0.08362 -0.08305 -1.11411 D20 0.98779 0.00049 0.00000 -0.07209 -0.07164 0.91615 D21 0.10309 -0.00122 0.00000 0.01611 0.01576 0.11885 D22 -3.11284 -0.00253 0.00000 -0.00843 -0.00857 -3.12141 D23 -3.00680 0.00141 0.00000 0.03800 0.03773 -2.96907 D24 0.06046 0.00010 0.00000 0.01347 0.01340 0.07386 D25 -1.51338 0.00221 0.00000 -0.00978 -0.01096 -1.52433 D26 2.27663 0.00933 0.00000 0.14222 0.13882 2.41546 D27 0.36067 -0.00246 0.00000 0.15109 0.15285 0.51353 D28 -2.68849 0.00510 0.00000 0.09999 0.10162 -2.58688 D29 2.96170 -0.00783 0.00000 0.00253 0.00240 2.96409 D30 -0.08747 -0.00027 0.00000 -0.04857 -0.04884 -0.13631 D31 -0.35622 -0.00620 0.00000 -0.11897 -0.11589 -0.47211 D32 2.75228 -0.00684 0.00000 -0.09726 -0.09249 2.65979 D33 -2.92442 0.00005 0.00000 0.00029 -0.00164 -2.92607 D34 0.18408 -0.00059 0.00000 0.02200 0.02175 0.20583 D35 -0.10934 0.00162 0.00000 -0.03308 -0.03182 -0.14116 D36 0.56571 0.01018 0.00000 -0.06825 -0.06961 0.49610 D37 -2.68147 0.00151 0.00000 -0.00748 -0.00997 -2.69144 D38 3.05265 -0.00068 0.00000 0.05126 0.05087 3.10352 D39 -0.03442 0.00067 0.00000 0.06096 0.06190 0.02748 D40 -0.00365 0.00611 0.00000 0.00167 0.00247 -0.00118 D41 -3.09072 0.00746 0.00000 0.01137 0.01350 -3.07722 D42 0.90496 -0.00390 0.00000 0.01965 0.01827 0.92324 D43 -0.20503 -0.00008 0.00000 0.01404 0.01405 -0.19098 D44 2.90929 -0.00045 0.00000 0.03195 0.03334 2.94263 D45 0.14961 -0.00010 0.00000 -0.04541 -0.04574 0.10387 D46 -2.94808 0.00075 0.00000 -0.03852 -0.03797 -2.98606 D47 -0.56386 -0.00229 0.00000 -0.00062 0.00051 -0.56335 D48 -2.73084 0.00445 0.00000 0.04553 0.04705 -2.68379 D49 1.42202 0.00628 0.00000 0.04721 0.04874 1.47076 D50 -0.16049 -0.00200 0.00000 -0.06157 -0.06088 -0.22137 D51 -2.40965 0.00407 0.00000 -0.00923 -0.00886 -2.41851 D52 1.82118 0.00495 0.00000 -0.00163 -0.00052 1.82067 D53 2.15355 -0.00715 0.00000 -0.11988 -0.11931 2.03424 D54 -0.09560 -0.00108 0.00000 -0.06754 -0.06729 -0.16289 D55 -2.14796 -0.00020 0.00000 -0.05994 -0.05895 -2.20690 D56 -2.06386 -0.00839 0.00000 -0.09472 -0.09439 -2.15826 D57 1.97017 -0.00232 0.00000 -0.04239 -0.04237 1.92780 D58 -0.08219 -0.00144 0.00000 -0.03478 -0.03403 -0.11621 D59 0.34613 -0.00089 0.00000 0.05594 0.05662 0.40275 D60 -1.78556 0.00058 0.00000 0.04487 0.04517 -1.74039 D61 2.40841 -0.00071 0.00000 0.05151 0.05252 2.46093 Item Value Threshold Converged? Maximum Force 0.020827 0.000015 NO RMS Force 0.004699 0.000010 NO Maximum Displacement 0.228032 0.000060 NO RMS Displacement 0.061021 0.000040 NO Predicted change in Energy=-9.426553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.913551 6.219849 -1.683335 2 6 0 -4.326528 4.089081 -0.105774 3 6 0 -5.383187 4.967497 -0.264154 4 6 0 -5.162013 6.115893 -1.016203 5 1 0 -3.773943 7.138598 -2.291443 6 1 0 -4.524221 3.075603 0.270741 7 1 0 -6.380394 4.746023 0.144144 8 1 0 -5.947110 6.868270 -1.169878 9 6 0 -3.963815 4.809310 -2.938490 10 1 0 -2.915391 5.015417 -3.235600 11 6 0 -4.338271 3.547006 -2.410106 12 1 0 -3.759148 2.824083 -1.834354 13 6 0 -5.108396 5.201188 -3.840314 14 6 0 -5.726219 3.275390 -2.814258 15 8 0 -6.501339 2.343059 -2.661119 16 8 0 -5.243290 6.072720 -4.683550 17 8 0 -6.194822 4.343521 -3.616633 18 6 0 -2.665311 5.800377 -0.958767 19 1 0 -2.220534 6.576747 -0.298908 20 1 0 -1.953266 5.618552 -1.818263 21 6 0 -2.903826 4.496308 -0.212652 22 1 0 -2.432981 4.521059 0.800652 23 1 0 -2.391516 3.683860 -0.812253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.683174 0.000000 3 C 2.396308 1.383195 0.000000 4 C 1.419341 2.373791 1.390436 0.000000 5 H 1.110579 3.792368 3.378350 2.144505 0.000000 6 H 3.752014 1.099083 2.145506 3.362494 4.861649 7 H 3.405460 2.170806 1.100081 2.169655 4.295357 8 H 2.195325 3.388584 2.179744 1.098210 2.460415 9 C 1.888799 2.945262 3.031784 2.614962 2.424934 10 H 2.203748 3.556012 3.862876 3.344261 2.477184 11 C 2.802262 2.367262 2.777544 3.036560 3.637593 12 H 3.402628 2.215881 3.114041 3.670615 4.338685 13 C 2.667936 3.974279 3.594307 2.969034 2.816616 14 C 3.637937 3.155489 3.079598 3.408780 4.359942 15 O 4.762584 3.782616 3.726041 4.328258 5.529245 16 O 3.284988 5.072604 4.557648 3.668501 3.002874 17 O 3.530219 3.985147 3.505312 3.312134 3.928007 18 C 1.503017 2.532938 2.926265 2.517215 2.189960 19 H 2.215925 3.265118 3.548700 3.062548 2.588233 20 H 2.054867 3.302161 3.821451 3.344653 2.418533 21 C 2.480534 1.483690 2.524262 2.892777 3.472776 22 H 3.353829 2.143299 3.168096 3.645830 4.267404 23 H 3.083280 2.099426 3.301247 3.692159 4.004288 6 7 8 9 10 6 H 0.000000 7 H 2.500341 0.000000 8 H 4.299339 2.533441 0.000000 9 C 3.690387 3.917460 3.361662 0.000000 10 H 4.318060 4.847833 4.109939 1.109030 0.000000 11 C 2.728321 3.483116 3.893241 1.418738 2.205054 12 H 2.253891 3.805159 4.645876 2.280818 2.734477 13 C 4.664777 4.207263 3.257889 1.508947 2.282424 14 C 3.316916 3.367914 3.957470 2.339746 3.332563 15 O 3.611291 3.695722 4.796719 3.549416 4.508941 16 O 5.834790 5.134176 3.670716 2.505693 2.938293 17 O 4.417035 3.786804 3.524533 2.377862 3.369169 18 C 3.520175 4.016207 3.457625 2.566638 2.421295 19 H 4.229596 4.566430 3.838091 3.623570 3.397755 20 H 4.176163 4.920549 4.234736 2.439691 1.816123 21 C 2.208563 3.503738 3.975432 2.941384 3.067218 22 H 2.596812 4.007952 4.662777 4.050645 4.094929 23 H 2.468053 4.237220 4.786504 2.873960 2.814267 11 12 13 14 15 11 C 0.000000 12 H 1.090638 0.000000 13 C 2.318384 3.390424 0.000000 14 C 1.470889 2.243492 2.267861 0.000000 15 O 2.488244 2.904227 3.391120 1.222090 0.000000 16 O 3.516652 4.568834 1.220169 3.398901 4.425301 17 O 2.353067 3.379011 1.402123 1.415732 2.238037 18 C 3.159567 3.289599 3.825050 4.380361 5.437478 19 H 4.256912 4.336752 4.772156 5.432842 6.467569 20 H 3.214006 3.327240 3.770640 4.551658 5.667824 21 C 2.790629 2.481498 4.303129 4.028014 4.855263 22 H 3.858481 3.403191 5.399906 5.046254 5.768803 23 H 2.522245 1.911629 4.341990 3.910897 4.701777 16 17 18 19 20 16 O 0.000000 17 O 2.243626 0.000000 18 C 4.538079 4.652326 0.000000 19 H 5.349410 5.638224 1.111752 0.000000 20 H 4.386388 4.780234 1.130840 1.816042 0.000000 21 C 5.286502 4.737202 1.521241 2.191474 2.177380 22 H 6.354681 5.804772 2.187736 2.340944 2.879815 23 H 5.369005 4.771251 2.139176 2.943052 2.224220 21 22 23 21 C 0.000000 22 H 1.117628 0.000000 23 H 1.132279 1.817715 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133806 1.271346 0.343877 2 6 0 1.574596 -1.372873 0.228838 3 6 0 1.046512 -0.874822 1.406250 4 6 0 0.883552 0.502117 1.510149 5 1 0 0.976438 2.365341 0.452478 6 1 0 1.496306 -2.449010 0.019596 7 1 0 0.716655 -1.542830 2.215657 8 1 0 0.488210 0.971948 2.420658 9 6 0 -0.209252 0.704043 -0.856923 10 1 0 0.232459 1.319986 -1.666524 11 6 0 -0.336808 -0.702078 -0.996110 12 1 0 0.268485 -1.412207 -1.560759 13 6 0 -1.480812 1.137229 -0.169606 14 6 0 -1.533921 -1.128387 -0.255372 15 8 0 -2.104630 -2.194835 -0.080775 16 8 0 -1.992562 2.227800 0.024252 17 8 0 -2.162632 0.008577 0.307063 18 6 0 2.323557 0.931446 -0.509365 19 1 0 3.285228 1.378654 -0.175921 20 1 0 2.038613 1.404354 -1.496262 21 6 0 2.433191 -0.576014 -0.681748 22 1 0 3.495761 -0.913380 -0.602860 23 1 0 2.073916 -0.807234 -1.730325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2664451 0.8272028 0.6351172 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 467.4716151367 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 -0.000047 -0.012634 -0.015498 Ang= -2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.320154869744E-01 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008393571 0.008515036 0.002710692 2 6 -0.003707169 -0.008463522 -0.008584184 3 6 -0.001904046 0.011875096 0.005567130 4 6 0.003909412 0.000308858 0.003198306 5 1 -0.000080948 -0.002829278 -0.003873330 6 1 0.001251066 -0.001794001 0.004653062 7 1 -0.000469783 -0.001500800 -0.001180734 8 1 -0.001553791 -0.001737649 -0.002972797 9 6 0.003281849 0.009525296 -0.005023563 10 1 -0.006092667 -0.005057074 -0.012155779 11 6 -0.006191591 0.006697416 0.031337666 12 1 0.002340247 -0.006498981 -0.016671609 13 6 0.002915681 0.003358213 0.001237581 14 6 0.001329577 -0.004761922 -0.002099914 15 8 -0.001396362 0.002232223 0.001562751 16 8 -0.002205313 0.000491738 0.000959076 17 8 0.003979848 -0.001054719 -0.004064297 18 6 -0.006009986 -0.012285245 -0.011420954 19 1 -0.004956800 0.004083665 0.001594655 20 1 0.013248287 0.001821874 0.011643558 21 6 0.005436186 -0.004446415 -0.006459817 22 1 -0.000664522 0.001020659 0.002619654 23 1 0.005934393 0.000499533 0.007422847 ------------------------------------------------------------------- Cartesian Forces: Max 0.031337666 RMS 0.006885157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021898958 RMS 0.003960388 Search for a saddle point. Step number 7 out of a maximum of 137 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 --- -0.30375 -0.00171 0.00340 0.00769 0.00858 Eigenvalues --- 0.01104 0.01306 0.01623 0.01756 0.01959 Eigenvalues --- 0.02106 0.02297 0.02760 0.02836 0.03005 Eigenvalues --- 0.03421 0.03845 0.04626 0.04744 0.04777 Eigenvalues --- 0.05624 0.06238 0.07173 0.08082 0.08530 Eigenvalues --- 0.09814 0.10182 0.10541 0.10923 0.11272 Eigenvalues --- 0.11722 0.14443 0.15036 0.16262 0.16935 Eigenvalues --- 0.18999 0.19331 0.21077 0.23562 0.24208 Eigenvalues --- 0.25844 0.27508 0.31448 0.32988 0.34869 Eigenvalues --- 0.35065 0.35941 0.36352 0.37162 0.38293 Eigenvalues --- 0.40460 0.40645 0.40984 0.41776 0.42228 Eigenvalues --- 0.46657 0.49166 0.49884 0.58853 0.68362 Eigenvalues --- 0.95552 0.97304 1.24744 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 -0.32305 -0.31583 0.27557 0.26541 0.23241 A34 R7 D36 D42 D6 1 -0.21326 -0.20876 0.20781 -0.17001 0.16735 RFO step: Lambda0=3.576785893D-03 Lambda=-1.28841901D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.05750669 RMS(Int)= 0.00281604 Iteration 2 RMS(Cart)= 0.00379222 RMS(Int)= 0.00084768 Iteration 3 RMS(Cart)= 0.00001008 RMS(Int)= 0.00084767 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00084767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68217 -0.00177 0.00000 -0.04240 -0.04240 2.63977 R2 2.09869 -0.00023 0.00000 -0.00106 -0.00106 2.09763 R3 2.84029 0.00660 0.00000 -0.00603 -0.00613 2.83416 R4 2.61386 0.00746 0.00000 -0.02197 -0.02176 2.59210 R5 2.07697 0.00302 0.00000 0.00358 0.00358 2.08054 R6 2.80377 0.00497 0.00000 -0.00975 -0.00981 2.79396 R7 2.62754 -0.00049 0.00000 0.02789 0.02812 2.65567 R8 2.07885 0.00029 0.00000 0.00135 0.00135 2.08020 R9 2.07532 0.00034 0.00000 0.00241 0.00241 2.07772 R10 2.09576 -0.00366 0.00000 0.00989 0.01109 2.10685 R11 2.68103 0.00845 0.00000 -0.00846 -0.00713 2.67390 R12 2.85150 -0.00253 0.00000 -0.00118 -0.00123 2.85027 R13 3.43197 0.00379 0.00000 0.22544 0.22590 3.65787 R14 2.06101 -0.00166 0.00000 -0.00226 -0.00208 2.05892 R15 2.77958 0.00024 0.00000 0.00004 0.00019 2.77977 R16 3.61246 -0.00070 0.00000 0.04999 0.04909 3.66155 R17 2.30579 -0.00007 0.00000 0.00245 0.00245 2.30823 R18 2.64963 -0.00150 0.00000 -0.00409 -0.00430 2.64533 R19 2.30942 -0.00062 0.00000 0.00073 0.00073 2.31014 R20 2.67535 0.00149 0.00000 0.00990 0.00977 2.68512 R21 2.10091 0.00182 0.00000 0.00670 0.00670 2.10761 R22 2.13698 0.00140 0.00000 -0.01276 -0.01355 2.12343 R23 2.87473 0.00225 0.00000 -0.00270 -0.00392 2.87080 R24 2.11201 0.00212 0.00000 0.00464 0.00464 2.11665 R25 2.13970 -0.00326 0.00000 0.00247 0.00261 2.14230 A1 2.01367 0.00049 0.00000 0.02904 0.02916 2.04282 A2 2.07542 -0.00239 0.00000 -0.00314 -0.00459 2.07083 A3 1.97191 0.00284 0.00000 0.00953 0.00928 1.98119 A4 2.07992 0.00300 0.00000 0.01263 0.01145 2.09138 A5 2.15313 -0.00314 0.00000 0.01114 0.00977 2.16289 A6 2.03784 -0.00031 0.00000 -0.01018 -0.01139 2.02644 A7 2.05435 0.00191 0.00000 0.01324 0.01278 2.06713 A8 2.12015 -0.00174 0.00000 -0.00115 -0.00156 2.11859 A9 2.10740 -0.00027 0.00000 -0.01454 -0.01485 2.09255 A10 2.04276 0.00181 0.00000 0.01200 0.01158 2.05434 A11 2.10932 -0.00086 0.00000 0.00558 0.00558 2.11490 A12 2.12681 -0.00107 0.00000 -0.02052 -0.02057 2.10624 A13 2.11138 -0.00030 0.00000 -0.00043 0.00141 2.11280 A14 2.10447 -0.00213 0.00000 -0.00460 -0.00521 2.09926 A15 1.82704 0.00218 0.00000 0.01129 0.01026 1.83730 A16 1.93207 -0.01564 0.00000 -0.09366 -0.09320 1.83886 A17 2.27341 0.00426 0.00000 0.01205 0.01260 2.28601 A18 1.88706 -0.00294 0.00000 0.00140 0.00103 1.88809 A19 2.12199 -0.00155 0.00000 -0.01205 -0.01291 2.10908 A20 1.94338 -0.00508 0.00000 -0.00551 -0.00654 1.93684 A21 2.32181 0.00277 0.00000 0.00396 0.00414 2.32595 A22 1.91085 -0.00153 0.00000 -0.00123 -0.00159 1.90926 A23 2.05048 -0.00125 0.00000 -0.00275 -0.00256 2.04792 A24 2.35313 0.00179 0.00000 0.00687 0.00680 2.35994 A25 1.90576 -0.00063 0.00000 -0.00408 -0.00422 1.90154 A26 2.02269 -0.00113 0.00000 -0.00147 -0.00154 2.02115 A27 1.87072 0.00344 0.00000 0.00775 0.00716 1.87788 A28 2.00809 -0.00272 0.00000 -0.06393 -0.06426 1.94383 A29 1.77358 0.00248 0.00000 0.07379 0.07520 1.84878 A30 1.92354 0.00295 0.00000 0.03322 0.03349 1.95703 A31 1.88756 -0.00047 0.00000 0.01840 0.01989 1.90745 A32 1.95008 -0.00166 0.00000 0.00368 0.00441 1.95450 A33 1.91099 -0.00022 0.00000 -0.06240 -0.06509 1.84590 A34 1.88913 -0.01333 0.00000 -0.02514 -0.02849 1.86063 A35 2.00530 -0.00146 0.00000 -0.01507 -0.01590 1.98941 A36 1.92276 -0.00068 0.00000 -0.00316 -0.00328 1.91947 A37 1.84945 0.00031 0.00000 0.04697 0.04840 1.89785 A38 1.93868 -0.00012 0.00000 0.00807 0.00916 1.94785 A39 1.85921 0.00175 0.00000 -0.02977 -0.03101 1.82820 A40 1.88115 0.00044 0.00000 -0.00575 -0.00623 1.87492 A41 1.85684 -0.02190 0.00000 -0.00960 -0.00778 1.84905 D1 3.12187 -0.00095 0.00000 0.02226 0.02195 -3.13936 D2 0.07789 0.00044 0.00000 0.05673 0.05651 0.13440 D3 -0.73391 0.00152 0.00000 0.07530 0.07512 -0.65879 D4 2.50530 0.00292 0.00000 0.10977 0.10968 2.61498 D5 -1.46889 0.00171 0.00000 -0.00556 -0.00593 -1.47482 D6 2.77992 0.00198 0.00000 -0.04411 -0.04365 2.73626 D7 0.75498 -0.00024 0.00000 -0.02410 -0.02407 0.73090 D8 0.97450 0.00330 0.00000 0.05395 0.05338 1.02788 D9 -1.05987 0.00356 0.00000 0.01541 0.01565 -1.04422 D10 -3.08481 0.00134 0.00000 0.03542 0.03524 -3.04958 D11 -2.89084 -0.00104 0.00000 0.05127 0.05166 -2.83917 D12 0.19667 -0.00308 0.00000 -0.00080 -0.00071 0.19595 D13 0.42423 0.00216 0.00000 -0.04280 -0.04334 0.38089 D14 -2.77145 0.00012 0.00000 -0.09486 -0.09572 -2.86717 D15 -0.34747 -0.00063 0.00000 0.08512 0.08423 -0.26324 D16 1.85788 -0.00254 0.00000 0.08140 0.08137 1.93925 D17 -2.39505 -0.00219 0.00000 0.09894 0.09967 -2.29538 D18 2.96373 0.00219 0.00000 -0.00888 -0.00957 2.95416 D19 -1.11411 0.00028 0.00000 -0.01261 -0.01243 -1.12654 D20 0.91615 0.00063 0.00000 0.00493 0.00587 0.92202 D21 0.11885 -0.00126 0.00000 -0.02779 -0.02833 0.09052 D22 -3.12141 -0.00266 0.00000 -0.06104 -0.06115 3.10062 D23 -2.96907 0.00081 0.00000 0.02344 0.02282 -2.94625 D24 0.07386 -0.00058 0.00000 -0.00980 -0.01000 0.06386 D25 -1.52433 -0.00365 0.00000 0.01271 0.01238 -1.51195 D26 2.41546 -0.00421 0.00000 -0.00083 -0.00106 2.41439 D27 0.51353 -0.00318 0.00000 0.07108 0.07153 0.58505 D28 -2.58688 0.00316 0.00000 0.03162 0.03179 -2.55508 D29 2.96409 -0.00424 0.00000 0.07730 0.07767 3.04176 D30 -0.13631 0.00211 0.00000 0.03784 0.03794 -0.09837 D31 -0.47211 -0.00134 0.00000 -0.05422 -0.05359 -0.52570 D32 2.65979 -0.00270 0.00000 -0.05653 -0.05555 2.60424 D33 -2.92607 -0.00117 0.00000 -0.06243 -0.06285 -2.98892 D34 0.20583 -0.00253 0.00000 -0.06473 -0.06482 0.14102 D35 -0.14116 0.00571 0.00000 -0.08579 -0.08353 -0.22469 D36 0.49610 0.01049 0.00000 -0.01769 -0.01814 0.47796 D37 -2.69144 0.00341 0.00000 0.02670 0.02620 -2.66524 D38 3.10352 -0.00082 0.00000 0.02624 0.02609 3.12961 D39 0.02748 -0.00131 0.00000 -0.00072 -0.00064 0.02684 D40 -0.00118 0.00469 0.00000 -0.00976 -0.00953 -0.01071 D41 -3.07722 0.00420 0.00000 -0.03671 -0.03625 -3.11347 D42 0.92324 -0.00462 0.00000 0.05915 0.05949 0.98272 D43 -0.19098 0.00160 0.00000 0.06542 0.06538 -0.12559 D44 2.94263 0.00050 0.00000 0.06356 0.06381 3.00644 D45 0.10387 -0.00028 0.00000 -0.04025 -0.04049 0.06338 D46 -2.98606 -0.00079 0.00000 -0.06188 -0.06178 -3.04783 D47 -0.56335 0.00581 0.00000 0.06924 0.07088 -0.49247 D48 -2.68379 0.00785 0.00000 0.09642 0.09529 -2.58849 D49 1.47076 0.01030 0.00000 0.11837 0.11690 1.58766 D50 -0.22137 0.00042 0.00000 -0.04742 -0.04751 -0.26888 D51 -2.41851 0.00265 0.00000 -0.03773 -0.03791 -2.45641 D52 1.82067 0.00116 0.00000 -0.01773 -0.01728 1.80339 D53 2.03424 -0.00215 0.00000 -0.10318 -0.10319 1.93105 D54 -0.16289 0.00007 0.00000 -0.09349 -0.09359 -0.25648 D55 -2.20690 -0.00142 0.00000 -0.07349 -0.07296 -2.27987 D56 -2.15826 -0.00394 0.00000 -0.11913 -0.11774 -2.27599 D57 1.92780 -0.00171 0.00000 -0.10944 -0.10814 1.81966 D58 -0.11621 -0.00320 0.00000 -0.08944 -0.08751 -0.20373 D59 0.40275 -0.00089 0.00000 0.00634 0.00704 0.40979 D60 -1.74039 -0.00028 0.00000 0.01457 0.01703 -1.72335 D61 2.46093 -0.00130 0.00000 0.02400 0.02557 2.48650 Item Value Threshold Converged? Maximum Force 0.021899 0.000015 NO RMS Force 0.003960 0.000010 NO Maximum Displacement 0.231855 0.000060 NO RMS Displacement 0.056951 0.000040 NO Predicted change in Energy=-5.717793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.924557 6.202779 -1.701117 2 6 0 -4.314357 4.105685 -0.028834 3 6 0 -5.367040 4.958267 -0.244384 4 6 0 -5.161731 6.081240 -1.063955 5 1 0 -3.773430 7.094952 -2.344026 6 1 0 -4.501178 3.091433 0.356574 7 1 0 -6.377513 4.726570 0.125768 8 1 0 -5.989547 6.767767 -1.292570 9 6 0 -3.938933 4.804339 -2.973738 10 1 0 -2.895082 4.984945 -3.321240 11 6 0 -4.323552 3.552515 -2.437893 12 1 0 -3.766868 2.827834 -1.844573 13 6 0 -5.108496 5.253093 -3.813796 14 6 0 -5.723516 3.302836 -2.814155 15 8 0 -6.523354 2.397032 -2.629164 16 8 0 -5.270588 6.174561 -4.599033 17 8 0 -6.187145 4.384270 -3.610721 18 6 0 -2.689906 5.782960 -0.960365 19 1 0 -2.311191 6.601757 -0.304592 20 1 0 -1.921662 5.552260 -1.747265 21 6 0 -2.895660 4.488439 -0.192421 22 1 0 -2.389243 4.516431 0.806249 23 1 0 -2.374526 3.697449 -0.815266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.710402 0.000000 3 C 2.398257 1.371678 0.000000 4 C 1.396906 2.385863 1.405318 0.000000 5 H 1.110019 3.819481 3.393156 2.143261 0.000000 6 H 3.774528 1.100976 2.143813 3.375379 4.883750 7 H 3.396130 2.160096 1.100796 2.174558 4.300042 8 H 2.179520 3.389687 2.181857 1.099483 2.474628 9 C 1.890874 3.049840 3.084243 2.602496 2.381352 10 H 2.273266 3.691528 3.946939 3.381553 2.485674 11 C 2.779556 2.471770 2.806508 2.997449 3.586126 12 H 3.381671 2.286822 3.108037 3.624866 4.296253 13 C 2.601351 4.033999 3.590887 2.872331 2.708333 14 C 3.589537 3.223090 3.077539 3.331416 4.289988 15 O 4.700928 3.815873 3.685670 4.228154 5.451039 16 O 3.195390 5.106991 4.522349 3.537984 2.858961 17 O 3.474603 4.051526 3.512017 3.227568 3.844259 18 C 1.499774 2.513930 2.891330 2.491910 2.193140 19 H 2.170810 3.212334 3.470288 2.995521 2.557475 20 H 2.106392 3.281855 3.805536 3.353323 2.482955 21 C 2.504747 1.478500 2.516179 2.903733 3.491962 22 H 3.389372 2.138256 3.188467 3.692287 4.299881 23 H 3.076363 2.132622 3.297076 3.675979 3.979582 6 7 8 9 10 6 H 0.000000 7 H 2.499516 0.000000 8 H 4.295387 2.515688 0.000000 9 C 3.786971 3.944574 3.299454 0.000000 10 H 4.437483 4.906725 4.107271 1.114899 0.000000 11 C 2.837815 3.488484 3.798045 1.414964 2.207416 12 H 2.335325 3.781919 4.557201 2.282803 2.755664 13 C 4.736412 4.172265 3.070353 1.508296 2.283357 14 C 3.404750 3.331348 3.793645 2.337673 3.329664 15 O 3.672333 3.610771 4.601603 3.548674 4.510058 16 O 5.886911 5.064159 3.435330 2.508466 2.948046 17 O 4.500372 3.756962 3.330754 2.374165 3.358911 18 C 3.501336 3.986739 3.459456 2.563482 2.500531 19 H 4.189935 4.498501 3.812344 3.606189 3.472057 20 H 4.139530 4.903532 4.269882 2.476490 1.935663 21 C 2.197887 3.504462 3.997225 2.987296 3.167969 22 H 2.587101 4.051359 4.736639 4.095453 4.184680 23 H 2.502621 4.238932 4.766871 2.886448 2.865054 11 12 13 14 15 11 C 0.000000 12 H 1.089536 0.000000 13 C 2.324051 3.399954 0.000000 14 C 1.470990 2.234767 2.276188 0.000000 15 O 2.492159 2.898170 3.400332 1.222474 0.000000 16 O 3.527397 4.587898 1.221464 3.411413 4.440668 17 O 2.353789 3.376316 1.399848 1.420905 2.241786 18 C 3.134768 3.267176 3.777884 4.334782 5.380030 19 H 4.230655 4.328167 4.685971 5.368868 6.389497 20 H 3.200784 3.291921 3.809982 4.544475 5.648785 21 C 2.820811 2.499243 4.312273 4.034341 4.844777 22 H 3.898094 3.431627 5.411268 5.069271 5.777957 23 H 2.540202 1.937607 4.345781 3.920078 4.711060 16 17 18 19 20 16 O 0.000000 17 O 2.240977 0.000000 18 C 4.478077 4.605583 0.000000 19 H 5.232853 5.556145 1.115299 0.000000 20 H 4.442426 4.799063 1.123669 1.826056 0.000000 21 C 5.282190 4.746525 1.519164 2.195518 2.120831 22 H 6.345756 5.826761 2.194407 2.364032 2.794997 23 H 5.370304 4.777275 2.114209 2.949544 2.124625 21 22 23 21 C 0.000000 22 H 1.120082 0.000000 23 H 1.133659 1.816661 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.048626 1.292598 0.341863 2 6 0 1.676971 -1.343189 0.277902 3 6 0 1.063735 -0.857305 1.404560 4 6 0 0.784231 0.518185 1.473996 5 1 0 0.825843 2.377927 0.409479 6 1 0 1.652851 -2.422855 0.063690 7 1 0 0.703235 -1.531096 2.196898 8 1 0 0.259425 0.940833 2.342795 9 6 0 -0.242291 0.707895 -0.909960 10 1 0 0.144896 1.338965 -1.743529 11 6 0 -0.316703 -0.699667 -1.033887 12 1 0 0.322651 -1.405075 -1.563712 13 6 0 -1.494925 1.108411 -0.171413 14 6 0 -1.492138 -1.165095 -0.281863 15 8 0 -2.012983 -2.250715 -0.070695 16 8 0 -2.008014 2.187288 0.083025 17 8 0 -2.159384 -0.040411 0.273871 18 6 0 2.268775 0.981842 -0.472993 19 1 0 3.174885 1.479085 -0.053940 20 1 0 2.064673 1.387443 -1.500837 21 6 0 2.471904 -0.512994 -0.652055 22 1 0 3.554353 -0.793018 -0.585166 23 1 0 2.131129 -0.725601 -1.712174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641911 0.8367591 0.6396487 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 468.0611306468 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999883 -0.001560 0.004629 -0.014489 Ang= -1.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.348628690247E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007267511 0.011491104 0.001430433 2 6 -0.002619592 -0.011164295 -0.006693562 3 6 -0.002686283 0.009380761 0.000696621 4 6 -0.007408513 -0.000781798 0.009547343 5 1 -0.000051237 -0.000882250 -0.002226960 6 1 0.000402560 -0.000245984 0.005115128 7 1 -0.000161485 -0.000600606 -0.000392482 8 1 -0.001020199 -0.001110795 -0.001614611 9 6 0.002323906 -0.007542175 -0.009211945 10 1 -0.009570790 -0.000660804 -0.002874045 11 6 -0.005484747 0.008201485 0.018083608 12 1 0.002624097 -0.004028880 -0.013204799 13 6 0.001581545 -0.000415486 -0.003875432 14 6 0.000024703 -0.001254927 -0.001711573 15 8 0.000409093 0.003349053 -0.000075989 16 8 -0.001161994 -0.000823162 0.002167333 17 8 0.002282863 -0.002658567 -0.001327657 18 6 0.000009712 -0.007218261 -0.004124097 19 1 -0.001731592 0.001672627 0.001258346 20 1 0.009998990 0.007498725 0.003451458 21 6 0.004579597 -0.001123153 -0.004762152 22 1 -0.000858405 0.001534231 0.001220971 23 1 0.001250260 -0.002616841 0.009124063 ------------------------------------------------------------------- Cartesian Forces: Max 0.018083608 RMS 0.005319538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010761995 RMS 0.002795725 Search for a saddle point. Step number 8 out of a maximum of 137 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 --- -0.30796 -0.00102 0.00274 0.00729 0.01071 Eigenvalues --- 0.01264 0.01313 0.01610 0.01756 0.01903 Eigenvalues --- 0.02132 0.02494 0.02752 0.02863 0.03001 Eigenvalues --- 0.03705 0.03822 0.04644 0.04720 0.04767 Eigenvalues --- 0.05906 0.06206 0.07422 0.08056 0.08527 Eigenvalues --- 0.09792 0.10174 0.10562 0.10966 0.11297 Eigenvalues --- 0.11912 0.14413 0.15061 0.16297 0.16908 Eigenvalues --- 0.18992 0.19308 0.21142 0.23654 0.24395 Eigenvalues --- 0.26016 0.27520 0.31434 0.33009 0.34883 Eigenvalues --- 0.35071 0.35936 0.36352 0.37144 0.38454 Eigenvalues --- 0.40452 0.40656 0.40972 0.41842 0.42236 Eigenvalues --- 0.46542 0.49133 0.49805 0.58864 0.68333 Eigenvalues --- 0.95557 0.97328 1.25141 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 0.32226 0.29746 -0.27454 -0.26687 -0.23118 A34 R7 D36 D42 D6 1 0.21454 0.21003 -0.20865 0.17840 -0.16579 RFO step: Lambda0=2.755545675D-06 Lambda=-1.53298586D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.465 Iteration 1 RMS(Cart)= 0.04560564 RMS(Int)= 0.00452404 Iteration 2 RMS(Cart)= 0.00731163 RMS(Int)= 0.00059984 Iteration 3 RMS(Cart)= 0.00001405 RMS(Int)= 0.00059980 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00059980 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63977 0.00931 0.00000 -0.00274 -0.00298 2.63679 R2 2.09763 0.00057 0.00000 -0.00040 -0.00040 2.09723 R3 2.83416 0.00113 0.00000 -0.00215 -0.00205 2.83211 R4 2.59210 0.00731 0.00000 0.00282 0.00284 2.59494 R5 2.08054 0.00195 0.00000 0.00484 0.00484 2.08538 R6 2.79396 0.00633 0.00000 0.02172 0.02185 2.81581 R7 2.65567 -0.00217 0.00000 -0.00142 -0.00163 2.65403 R8 2.08020 0.00014 0.00000 0.00115 0.00115 2.08135 R9 2.07772 0.00041 0.00000 0.00162 0.00162 2.07935 R10 2.10685 -0.00386 0.00000 -0.01657 -0.01700 2.08985 R11 2.67390 -0.00042 0.00000 -0.00359 -0.00436 2.66954 R12 2.85027 -0.00040 0.00000 -0.00322 -0.00331 2.84695 R13 3.65787 0.01076 0.00000 0.25068 0.25101 3.90888 R14 2.05892 -0.00072 0.00000 -0.00721 -0.00799 2.05094 R15 2.77977 -0.00038 0.00000 0.00636 0.00654 2.78631 R16 3.66155 0.00322 0.00000 0.03704 0.03698 3.69853 R17 2.30823 -0.00186 0.00000 -0.00002 -0.00002 2.30821 R18 2.64533 -0.00151 0.00000 -0.00157 -0.00177 2.64356 R19 2.31014 -0.00276 0.00000 -0.00143 -0.00143 2.30871 R20 2.68512 -0.00229 0.00000 -0.01094 -0.01095 2.67417 R21 2.10761 0.00138 0.00000 0.00646 0.00646 2.11407 R22 2.12343 0.00497 0.00000 -0.00721 -0.00676 2.11667 R23 2.87080 0.00658 0.00000 0.00260 0.00368 2.87449 R24 2.11665 0.00074 0.00000 0.00427 0.00427 2.12092 R25 2.14230 -0.00006 0.00000 -0.01387 -0.01379 2.12851 A1 2.04282 0.00055 0.00000 0.01415 0.01350 2.05632 A2 2.07083 -0.00121 0.00000 0.01472 0.01399 2.08482 A3 1.98119 0.00126 0.00000 0.00888 0.00824 1.98943 A4 2.09138 0.00156 0.00000 0.00503 0.00498 2.09636 A5 2.16289 -0.00248 0.00000 0.00279 0.00269 2.16559 A6 2.02644 0.00068 0.00000 -0.00893 -0.00891 2.01754 A7 2.06713 0.00236 0.00000 0.00974 0.00940 2.07654 A8 2.11859 -0.00158 0.00000 -0.00744 -0.00750 2.11109 A9 2.09255 -0.00076 0.00000 -0.00524 -0.00525 2.08730 A10 2.05434 0.00041 0.00000 0.00777 0.00723 2.06158 A11 2.11490 -0.00002 0.00000 -0.00190 -0.00177 2.11313 A12 2.10624 -0.00052 0.00000 -0.00881 -0.00866 2.09758 A13 2.11280 0.00250 0.00000 0.05669 0.05664 2.16944 A14 2.09926 -0.00242 0.00000 -0.03993 -0.04005 2.05921 A15 1.83730 0.00061 0.00000 0.00932 0.00892 1.84622 A16 1.83886 0.00580 0.00000 0.01540 0.01463 1.85350 A17 2.28601 0.00073 0.00000 0.01979 0.01801 2.30403 A18 1.88809 -0.00106 0.00000 -0.00780 -0.00810 1.87999 A19 2.10908 0.00032 0.00000 -0.01208 -0.01196 2.09712 A20 1.93684 0.00250 0.00000 0.02436 0.02400 1.96084 A21 2.32595 0.00148 0.00000 0.00588 0.00614 2.33209 A22 1.90926 -0.00067 0.00000 -0.00036 -0.00127 1.90799 A23 2.04792 -0.00080 0.00000 -0.00523 -0.00496 2.04296 A24 2.35994 0.00140 0.00000 0.00078 0.00095 2.36089 A25 1.90154 0.00053 0.00000 0.00517 0.00479 1.90633 A26 2.02115 -0.00195 0.00000 -0.00576 -0.00557 2.01558 A27 1.87788 0.00074 0.00000 0.00441 0.00332 1.88119 A28 1.94383 -0.00466 0.00000 -0.06005 -0.05986 1.88397 A29 1.84878 0.00199 0.00000 -0.00087 -0.00266 1.84612 A30 1.95703 0.00177 0.00000 0.01513 0.01487 1.97191 A31 1.90745 -0.00033 0.00000 0.02034 0.02003 1.92748 A32 1.95450 0.00089 0.00000 -0.01674 -0.01850 1.93600 A33 1.84590 0.00065 0.00000 0.04995 0.05058 1.89649 A34 1.86063 0.00396 0.00000 -0.05908 -0.05859 1.80204 A35 1.98941 -0.00061 0.00000 -0.00835 -0.00910 1.98031 A36 1.91947 -0.00140 0.00000 -0.00611 -0.00638 1.91309 A37 1.89785 0.00173 0.00000 0.01562 0.01498 1.91284 A38 1.94785 0.00016 0.00000 -0.02545 -0.02583 1.92202 A39 1.82820 0.00189 0.00000 0.05166 0.05243 1.88063 A40 1.87492 -0.00163 0.00000 -0.02477 -0.02474 1.85018 A41 1.84905 0.00815 0.00000 -0.02619 -0.02471 1.82435 D1 -3.13936 -0.00112 0.00000 0.01268 0.01264 -3.12672 D2 0.13440 0.00004 0.00000 0.03844 0.03831 0.17272 D3 -0.65879 0.00027 0.00000 0.07412 0.07445 -0.58434 D4 2.61498 0.00142 0.00000 0.09988 0.10012 2.71510 D5 -1.47482 -0.00030 0.00000 0.02108 0.02097 -1.45385 D6 2.73626 0.00141 0.00000 0.02958 0.02974 2.76600 D7 0.73090 -0.00142 0.00000 -0.03702 -0.03745 0.69346 D8 1.02788 0.00082 0.00000 0.08225 0.08233 1.11021 D9 -1.04422 0.00253 0.00000 0.09075 0.09109 -0.95312 D10 -3.04958 -0.00030 0.00000 0.02415 0.02391 -3.02567 D11 -2.83917 -0.00342 0.00000 -0.03537 -0.03591 -2.87508 D12 0.19595 -0.00315 0.00000 -0.06751 -0.06775 0.12820 D13 0.38089 0.00036 0.00000 -0.01746 -0.01784 0.36305 D14 -2.86717 0.00063 0.00000 -0.04960 -0.04968 -2.91685 D15 -0.26324 -0.00140 0.00000 0.04910 0.04920 -0.21404 D16 1.93925 -0.00279 0.00000 0.00348 0.00325 1.94250 D17 -2.29538 -0.00454 0.00000 -0.02077 -0.02157 -2.31695 D18 2.95416 0.00221 0.00000 0.06585 0.06598 3.02014 D19 -1.12654 0.00082 0.00000 0.02023 0.02003 -1.10651 D20 0.92202 -0.00093 0.00000 -0.00403 -0.00479 0.91723 D21 0.09052 0.00003 0.00000 -0.04515 -0.04518 0.04534 D22 3.10062 -0.00108 0.00000 -0.07024 -0.07008 3.03054 D23 -2.94625 -0.00018 0.00000 -0.01335 -0.01362 -2.95986 D24 0.06386 -0.00129 0.00000 -0.03844 -0.03852 0.02534 D25 -1.51195 0.00476 0.00000 0.05805 0.05710 -1.45485 D26 2.41439 0.00355 0.00000 0.01720 0.01710 2.43149 D27 0.58505 -0.00355 0.00000 -0.04985 -0.05165 0.53340 D28 -2.55508 0.00081 0.00000 0.01896 0.01765 -2.53744 D29 3.04176 -0.00385 0.00000 -0.03756 -0.03804 3.00372 D30 -0.09837 0.00052 0.00000 0.03124 0.03125 -0.06712 D31 -0.52570 0.00040 0.00000 -0.03947 -0.04022 -0.56592 D32 2.60424 0.00114 0.00000 -0.00822 -0.00923 2.59501 D33 -2.98892 -0.00166 0.00000 -0.09789 -0.09759 -3.08650 D34 0.14102 -0.00092 0.00000 -0.06664 -0.06660 0.07442 D35 -0.22469 -0.00224 0.00000 0.00305 0.00315 -0.22154 D36 0.47796 0.00209 0.00000 0.04795 0.04735 0.52531 D37 -2.66524 -0.00273 0.00000 -0.02818 -0.02901 -2.69425 D38 3.12961 -0.00083 0.00000 0.01921 0.01957 -3.13401 D39 0.02684 0.00003 0.00000 0.01287 0.01297 0.03981 D40 -0.01071 0.00300 0.00000 0.07968 0.07908 0.06837 D41 -3.11347 0.00386 0.00000 0.07334 0.07248 -3.04099 D42 0.98272 -0.00046 0.00000 -0.05450 -0.05411 0.92862 D43 -0.12559 0.00095 0.00000 0.07554 0.07543 -0.05017 D44 3.00644 0.00157 0.00000 0.10124 0.10070 3.10714 D45 0.06338 -0.00058 0.00000 -0.05534 -0.05547 0.00791 D46 -3.04783 0.00002 0.00000 -0.06041 -0.06072 -3.10855 D47 -0.49247 -0.00802 0.00000 -0.07731 -0.07653 -0.56900 D48 -2.58849 -0.00345 0.00000 -0.01643 -0.01461 -2.60310 D49 1.58766 -0.00471 0.00000 -0.03618 -0.03475 1.55291 D50 -0.26888 0.00151 0.00000 -0.01836 -0.01836 -0.28724 D51 -2.45641 0.00376 0.00000 0.01765 0.01752 -2.43889 D52 1.80339 0.00453 0.00000 0.02987 0.03040 1.83378 D53 1.93105 -0.00262 0.00000 -0.10018 -0.10015 1.83090 D54 -0.25648 -0.00037 0.00000 -0.06417 -0.06426 -0.32074 D55 -2.27987 0.00040 0.00000 -0.05196 -0.05139 -2.33126 D56 -2.27599 -0.00213 0.00000 -0.05388 -0.05432 -2.33031 D57 1.81966 0.00012 0.00000 -0.01788 -0.01843 1.80123 D58 -0.20373 0.00089 0.00000 -0.00566 -0.00556 -0.20928 D59 0.40979 0.00366 0.00000 0.03411 0.03426 0.44405 D60 -1.72335 0.00240 0.00000 0.00647 0.00492 -1.71843 D61 2.48650 0.00203 0.00000 0.02147 0.02082 2.50732 Item Value Threshold Converged? Maximum Force 0.010762 0.000015 NO RMS Force 0.002796 0.000010 NO Maximum Displacement 0.161377 0.000060 NO RMS Displacement 0.049653 0.000040 NO Predicted change in Energy=-7.835433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.874918 6.253345 -1.663985 2 6 0 -4.314325 4.111603 -0.032381 3 6 0 -5.350799 4.983582 -0.258228 4 6 0 -5.130472 6.105809 -1.073428 5 1 0 -3.701662 7.149366 -2.295490 6 1 0 -4.514668 3.109406 0.383859 7 1 0 -6.372518 4.748779 0.079483 8 1 0 -5.970006 6.759825 -1.353071 9 6 0 -3.973628 4.790777 -3.001592 10 1 0 -2.958652 5.029650 -3.370083 11 6 0 -4.341484 3.553421 -2.427801 12 1 0 -3.781219 2.825817 -1.849361 13 6 0 -5.149292 5.218909 -3.840751 14 6 0 -5.734323 3.272613 -2.821698 15 8 0 -6.531931 2.372136 -2.608252 16 8 0 -5.354375 6.167732 -4.582116 17 8 0 -6.195024 4.305011 -3.672845 18 6 0 -2.656102 5.778741 -0.932335 19 1 0 -2.347070 6.583389 -0.219195 20 1 0 -1.870134 5.627613 -1.715929 21 6 0 -2.876163 4.461928 -0.203392 22 1 0 -2.372686 4.486840 0.799373 23 1 0 -2.357624 3.653122 -0.791301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728052 0.000000 3 C 2.401390 1.373183 0.000000 4 C 1.395328 2.393059 1.404453 0.000000 5 H 1.109806 3.837319 3.400104 2.150335 0.000000 6 H 3.806219 1.103537 2.150332 3.388412 4.915401 7 H 3.397265 2.157467 1.101404 2.171040 4.305436 8 H 2.177748 3.390955 2.176496 1.100343 2.487022 9 C 1.984450 3.064892 3.075681 2.604883 2.476991 10 H 2.290796 3.717649 3.925319 3.339094 2.489982 11 C 2.844414 2.459744 2.787673 2.995249 3.654818 12 H 3.433816 2.288856 3.106643 3.630551 4.347233 13 C 2.726243 4.053020 3.595894 2.906032 2.865332 14 C 3.698980 3.240461 3.105782 3.383502 4.408834 15 O 4.797410 3.818198 3.706391 4.273183 5.561490 16 O 3.272860 5.099946 4.483104 3.516370 2.987260 17 O 3.635164 4.102123 3.582287 3.336632 4.025458 18 C 1.498690 2.517731 2.889306 2.499877 2.197726 19 H 2.128536 3.164604 3.403424 2.950444 2.542882 20 H 2.100809 3.332670 3.828145 3.357273 2.450739 21 C 2.517939 1.490061 2.529615 2.922536 3.504375 22 H 3.383101 2.145363 3.199130 3.705918 4.293413 23 H 3.134472 2.148219 3.318642 3.712675 4.036427 6 7 8 9 10 6 H 0.000000 7 H 2.496356 0.000000 8 H 4.296568 2.501706 0.000000 9 C 3.818509 3.905055 3.252737 0.000000 10 H 4.494509 4.861366 4.016229 1.105904 0.000000 11 C 2.851767 3.440996 3.753419 1.412658 2.231451 12 H 2.367623 3.759394 4.529184 2.285984 2.801088 13 C 4.764460 4.133465 3.039168 1.506543 2.248611 14 C 3.433627 3.317109 3.791182 2.331787 3.330503 15 O 3.683157 3.591346 4.598158 3.542521 4.517863 16 O 5.892315 4.978006 3.340106 2.510084 2.916118 17 O 4.550815 3.782645 3.384981 2.370896 3.330296 18 C 3.508844 3.987022 3.481595 2.644574 2.568130 19 H 4.138927 4.433873 3.800325 3.687937 3.565983 20 H 4.212367 4.926186 4.268785 2.603442 2.068492 21 C 2.204286 3.519488 4.021685 3.023655 3.218236 22 H 2.580322 4.072531 4.768667 4.135545 4.245276 23 H 2.515843 4.251835 4.797550 2.964980 2.984322 11 12 13 14 15 11 C 0.000000 12 H 1.085310 0.000000 13 C 2.328698 3.400610 0.000000 14 C 1.474452 2.227034 2.273499 0.000000 15 O 2.495206 2.889318 3.396301 1.221719 0.000000 16 O 3.535766 4.594689 1.221452 3.409566 4.437265 17 O 2.355978 3.367427 1.398912 1.415112 2.232235 18 C 3.166857 3.290378 3.871472 4.396114 5.425468 19 H 4.246920 4.339766 4.778067 5.404419 6.399633 20 H 3.304028 3.394129 3.928713 4.658402 5.755582 21 C 2.814346 2.491023 4.355515 4.054512 4.849249 22 H 3.893853 3.429104 5.456759 5.087938 5.777820 23 H 2.573668 1.957178 4.420887 3.958458 4.729384 16 17 18 19 20 16 O 0.000000 17 O 2.236781 0.000000 18 C 4.555534 4.712350 0.000000 19 H 5.315236 5.650261 1.118717 0.000000 20 H 4.543863 4.927826 1.120092 1.838801 0.000000 21 C 5.312675 4.803807 1.521112 2.186501 2.158398 22 H 6.377797 5.885921 2.179024 2.331020 2.807253 23 H 5.447389 4.842921 2.151101 2.985612 2.234099 21 22 23 21 C 0.000000 22 H 1.122341 0.000000 23 H 1.126360 1.795984 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.154512 1.321549 0.320378 2 6 0 1.651256 -1.360891 0.315347 3 6 0 1.053702 -0.809821 1.422091 4 6 0 0.817874 0.574415 1.449716 5 1 0 0.979455 2.416976 0.352993 6 1 0 1.620993 -2.452378 0.155555 7 1 0 0.644217 -1.447405 2.221403 8 1 0 0.247895 1.022068 2.277657 9 6 0 -0.262452 0.691148 -0.917704 10 1 0 0.120337 1.344667 -1.723563 11 6 0 -0.326446 -0.717762 -0.998206 12 1 0 0.287567 -1.444080 -1.521034 13 6 0 -1.514507 1.117606 -0.196480 14 6 0 -1.529813 -1.154753 -0.266800 15 8 0 -2.051400 -2.231261 -0.018458 16 8 0 -1.989205 2.204061 0.097157 17 8 0 -2.223263 -0.017521 0.211083 18 6 0 2.339610 0.918241 -0.503612 19 1 0 3.254952 1.346155 -0.023440 20 1 0 2.177915 1.374899 -1.513525 21 6 0 2.465193 -0.589013 -0.665464 22 1 0 3.541496 -0.897417 -0.587297 23 1 0 2.142550 -0.850033 -1.712582 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2650371 0.8184089 0.6272510 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 466.2602017509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.010644 -0.000476 0.008290 Ang= 1.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.408476189453E-01 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005839252 0.016859773 0.014693560 2 6 0.000124012 -0.003580195 -0.003446118 3 6 0.002471083 -0.004710327 0.004346983 4 6 0.004563553 0.005910405 -0.001546455 5 1 -0.000641095 -0.004346795 -0.003039962 6 1 0.000422898 0.001693751 0.002918994 7 1 0.000180877 -0.000131561 0.000340555 8 1 -0.000054695 -0.000235753 -0.000589856 9 6 0.000323451 -0.023583126 -0.014138949 10 1 -0.003745219 -0.000963208 0.002023632 11 6 -0.002083221 0.016728005 0.003262229 12 1 0.004524020 -0.004120165 -0.009464730 13 6 0.000954214 0.003549072 0.002234886 14 6 -0.001599409 -0.002190762 0.000450526 15 8 0.000550298 0.001040487 0.000267719 16 8 0.000377066 -0.002013620 0.000681343 17 8 -0.000383721 -0.000261734 -0.001702989 18 6 -0.007406479 -0.004756909 -0.006774185 19 1 0.002435529 0.000049011 0.000800194 20 1 0.008886122 0.002848251 0.004346940 21 6 -0.003001272 0.002643127 -0.000688883 22 1 -0.001820056 0.001101347 0.001580926 23 1 0.000761295 -0.001529076 0.003443640 ------------------------------------------------------------------- Cartesian Forces: Max 0.023583126 RMS 0.005661375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.024886797 RMS 0.004612688 Search for a saddle point. Step number 9 out of a maximum of 137 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 --- -0.31277 -0.00038 0.00624 0.00736 0.01125 Eigenvalues --- 0.01258 0.01359 0.01632 0.01762 0.01871 Eigenvalues --- 0.02211 0.02488 0.02769 0.02894 0.03239 Eigenvalues --- 0.03708 0.03780 0.04665 0.04732 0.04919 Eigenvalues --- 0.06010 0.06382 0.07441 0.08122 0.08520 Eigenvalues --- 0.09771 0.10102 0.10618 0.10952 0.11301 Eigenvalues --- 0.12023 0.14624 0.15038 0.16318 0.16939 Eigenvalues --- 0.19022 0.19461 0.21207 0.23795 0.24627 Eigenvalues --- 0.26010 0.27590 0.31443 0.33046 0.34861 Eigenvalues --- 0.35072 0.35937 0.36354 0.37127 0.38514 Eigenvalues --- 0.40457 0.40676 0.40967 0.41849 0.42224 Eigenvalues --- 0.46618 0.49147 0.49777 0.58894 0.68323 Eigenvalues --- 0.95555 0.97327 1.25191 Eigenvectors required to have negative eigenvalues: A41 A16 R1 R11 R4 1 0.30345 0.28330 -0.27484 -0.26592 -0.22841 R7 R13 D36 A34 D47 1 0.20703 0.19468 -0.18851 0.18427 -0.15558 RFO step: Lambda0=3.178673776D-03 Lambda=-1.36662892D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.04901679 RMS(Int)= 0.00987745 Iteration 2 RMS(Cart)= 0.01632001 RMS(Int)= 0.00221068 Iteration 3 RMS(Cart)= 0.00024048 RMS(Int)= 0.00220511 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00220511 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00220511 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 -0.00439 0.00000 -0.02327 -0.02336 2.61343 R2 2.09723 -0.00188 0.00000 -0.00977 -0.00977 2.08746 R3 2.83211 0.00081 0.00000 -0.01119 -0.01103 2.82108 R4 2.59494 -0.00190 0.00000 0.01261 0.01236 2.60730 R5 2.08538 -0.00051 0.00000 -0.00065 -0.00065 2.08473 R6 2.81581 -0.00300 0.00000 0.01024 0.01034 2.82615 R7 2.65403 0.00551 0.00000 -0.00087 -0.00122 2.65281 R8 2.08135 -0.00004 0.00000 -0.00020 -0.00020 2.08116 R9 2.07935 0.00005 0.00000 0.00103 0.00103 2.08037 R10 2.08985 -0.00296 0.00000 -0.00625 -0.00653 2.08332 R11 2.66954 -0.01167 0.00000 0.00878 0.00842 2.67795 R12 2.84695 -0.00123 0.00000 -0.01343 -0.01391 2.83305 R13 3.90888 0.01033 0.00000 0.23513 0.23724 4.14612 R14 2.05094 0.00195 0.00000 -0.00252 -0.00394 2.04700 R15 2.78631 0.00097 0.00000 0.01904 0.01988 2.80619 R16 3.69853 0.00475 0.00000 0.02523 0.02360 3.72213 R17 2.30821 -0.00204 0.00000 0.00019 0.00019 2.30840 R18 2.64356 0.00049 0.00000 0.01585 0.01492 2.65848 R19 2.30871 -0.00108 0.00000 0.00007 0.00007 2.30878 R20 2.67417 0.00028 0.00000 -0.00936 -0.00945 2.66472 R21 2.11407 0.00122 0.00000 0.00640 0.00640 2.12047 R22 2.11667 0.00810 0.00000 -0.00871 -0.00771 2.10896 R23 2.87449 0.00047 0.00000 -0.01934 -0.01793 2.85655 R24 2.12092 0.00062 0.00000 0.00291 0.00291 2.12383 R25 2.12851 0.00653 0.00000 -0.01728 -0.01803 2.11048 A1 2.05632 0.00126 0.00000 0.03822 0.03614 2.09246 A2 2.08482 -0.00124 0.00000 -0.00189 -0.00313 2.08169 A3 1.98943 0.00123 0.00000 0.02203 0.01970 2.00913 A4 2.09636 0.00094 0.00000 0.00904 0.00639 2.10274 A5 2.16559 -0.00204 0.00000 -0.01716 -0.01848 2.14711 A6 2.01754 0.00082 0.00000 -0.00163 -0.00421 2.01333 A7 2.07654 0.00186 0.00000 0.00054 0.00065 2.07718 A8 2.11109 -0.00125 0.00000 -0.00393 -0.00407 2.10701 A9 2.08730 -0.00052 0.00000 0.00117 0.00104 2.08834 A10 2.06158 -0.00110 0.00000 0.00148 0.00172 2.06329 A11 2.11313 0.00034 0.00000 0.00221 0.00197 2.11510 A12 2.09758 0.00051 0.00000 -0.00725 -0.00753 2.09005 A13 2.16944 0.00092 0.00000 0.07894 0.07504 2.24448 A14 2.05921 0.00051 0.00000 -0.02502 -0.02530 2.03391 A15 1.84622 0.00120 0.00000 0.00641 0.00693 1.85315 A16 1.85350 0.00732 0.00000 -0.05496 -0.05916 1.79434 A17 2.30403 -0.00395 0.00000 -0.02768 -0.04066 2.26336 A18 1.87999 0.00234 0.00000 -0.00500 -0.00719 1.87280 A19 2.09712 0.00147 0.00000 0.01925 0.01242 2.10954 A20 1.96084 0.00261 0.00000 -0.08276 -0.09313 1.86771 A21 2.33209 0.00024 0.00000 0.00847 0.00900 2.34108 A22 1.90799 0.00007 0.00000 0.00220 0.00109 1.90908 A23 2.04296 -0.00029 0.00000 -0.01081 -0.01025 2.03271 A24 2.36089 0.00073 0.00000 -0.01276 -0.01324 2.34765 A25 1.90633 -0.00153 0.00000 -0.00015 0.00061 1.90694 A26 2.01558 0.00081 0.00000 0.01347 0.01297 2.02855 A27 1.88119 -0.00193 0.00000 0.00222 0.00110 1.88229 A28 1.88397 -0.00622 0.00000 -0.02909 -0.02923 1.85474 A29 1.84612 0.01023 0.00000 0.04024 0.03866 1.88478 A30 1.97191 0.00148 0.00000 0.01864 0.01938 1.99128 A31 1.92748 -0.00164 0.00000 0.00686 0.00725 1.93473 A32 1.93600 0.00319 0.00000 -0.00145 -0.00189 1.93411 A33 1.89649 -0.00678 0.00000 -0.03293 -0.03194 1.86454 A34 1.80204 0.02018 0.00000 -0.01589 -0.01712 1.78493 A35 1.98031 0.00074 0.00000 -0.01008 -0.01060 1.96971 A36 1.91309 -0.00437 0.00000 -0.01450 -0.01476 1.89833 A37 1.91284 0.00632 0.00000 -0.00285 -0.00239 1.91044 A38 1.92202 0.00230 0.00000 0.00393 0.00472 1.92674 A39 1.88063 -0.00344 0.00000 0.01849 0.01825 1.89887 A40 1.85018 -0.00160 0.00000 0.00670 0.00611 1.85629 A41 1.82435 0.02489 0.00000 0.03274 0.03237 1.85672 D1 -3.12672 -0.00338 0.00000 -0.08362 -0.08409 3.07237 D2 0.17272 -0.00162 0.00000 -0.05740 -0.05783 0.11489 D3 -0.58434 -0.00073 0.00000 0.02717 0.02736 -0.55698 D4 2.71510 0.00102 0.00000 0.05339 0.05363 2.76872 D5 -1.45385 -0.00130 0.00000 0.00645 0.00653 -1.44732 D6 2.76600 -0.00163 0.00000 -0.00802 -0.00687 2.75913 D7 0.69346 -0.00072 0.00000 -0.00390 -0.00427 0.68919 D8 1.11021 0.00130 0.00000 0.11891 0.11871 1.22892 D9 -0.95312 0.00097 0.00000 0.10444 0.10531 -0.84781 D10 -3.02567 0.00188 0.00000 0.10857 0.10791 -2.91775 D11 -2.87508 -0.00262 0.00000 -0.05810 -0.05807 -2.93315 D12 0.12820 -0.00188 0.00000 -0.07648 -0.07659 0.05161 D13 0.36305 0.00105 0.00000 0.06872 0.06896 0.43201 D14 -2.91685 0.00178 0.00000 0.05035 0.05044 -2.86641 D15 -0.21404 -0.00280 0.00000 -0.04885 -0.04887 -0.26291 D16 1.94250 -0.00259 0.00000 -0.06191 -0.06106 1.88144 D17 -2.31695 -0.00341 0.00000 -0.06372 -0.06338 -2.38033 D18 3.02014 0.00070 0.00000 0.07220 0.07159 3.09174 D19 -1.10651 0.00091 0.00000 0.05914 0.05941 -1.04710 D20 0.91723 0.00009 0.00000 0.05733 0.05708 0.97432 D21 0.04534 0.00120 0.00000 -0.05384 -0.05412 -0.00878 D22 3.03054 -0.00055 0.00000 -0.07894 -0.07912 2.95142 D23 -2.95986 0.00054 0.00000 -0.03531 -0.03539 -2.99525 D24 0.02534 -0.00121 0.00000 -0.06041 -0.06039 -0.03505 D25 -1.45485 0.00433 0.00000 0.04974 0.05208 -1.40278 D26 2.43149 -0.00021 0.00000 -0.04343 -0.04434 2.38716 D27 0.53340 -0.00480 0.00000 -0.24825 -0.24853 0.28487 D28 -2.53744 -0.00246 0.00000 -0.01778 -0.02399 -2.56143 D29 3.00372 -0.00094 0.00000 -0.17997 -0.17470 2.82902 D30 -0.06712 0.00140 0.00000 0.05051 0.04984 -0.01728 D31 -0.56592 0.00273 0.00000 0.02431 0.02290 -0.54302 D32 2.59501 0.00211 0.00000 0.03359 0.03244 2.62744 D33 -3.08650 -0.00100 0.00000 -0.08523 -0.08441 3.11227 D34 0.07442 -0.00162 0.00000 -0.07594 -0.07488 -0.00046 D35 -0.22154 -0.00582 0.00000 -0.03158 -0.03344 -0.25498 D36 0.52531 0.00179 0.00000 0.29439 0.28733 0.81263 D37 -2.69425 -0.00079 0.00000 0.03934 0.03564 -2.65860 D38 -3.13401 -0.00080 0.00000 0.01340 0.01240 -3.12161 D39 0.03981 -0.00078 0.00000 -0.01046 -0.01005 0.02976 D40 0.06837 0.00148 0.00000 0.21352 0.21560 0.28398 D41 -3.04099 0.00150 0.00000 0.18965 0.19316 -2.84784 D42 0.92862 0.00751 0.00000 -0.12336 -0.12395 0.80467 D43 -0.05017 0.00127 0.00000 0.06998 0.06916 0.01900 D44 3.10714 0.00076 0.00000 0.07732 0.07659 -3.09946 D45 0.00791 -0.00023 0.00000 -0.03839 -0.03780 -0.02989 D46 -3.10855 -0.00022 0.00000 -0.05651 -0.05515 3.11948 D47 -0.56900 -0.01168 0.00000 -0.05090 -0.05094 -0.61994 D48 -2.60310 -0.00923 0.00000 -0.04247 -0.04199 -2.64509 D49 1.55291 -0.00775 0.00000 -0.02362 -0.02373 1.52918 D50 -0.28724 0.00258 0.00000 0.01721 0.01755 -0.26969 D51 -2.43889 0.00602 0.00000 0.04048 0.04077 -2.39812 D52 1.83378 0.00863 0.00000 0.02018 0.02049 1.85427 D53 1.83090 -0.00210 0.00000 -0.00838 -0.00815 1.82275 D54 -0.32074 0.00133 0.00000 0.01489 0.01507 -0.30568 D55 -2.33126 0.00394 0.00000 -0.00541 -0.00521 -2.33647 D56 -2.33031 -0.00657 0.00000 -0.02238 -0.02081 -2.35112 D57 1.80123 -0.00314 0.00000 0.00088 0.00241 1.80363 D58 -0.20928 -0.00053 0.00000 -0.01941 -0.01787 -0.22715 D59 0.44405 0.00754 0.00000 -0.04571 -0.04294 0.40111 D60 -1.71843 0.00489 0.00000 -0.04342 -0.04014 -1.75857 D61 2.50732 0.00475 0.00000 -0.06056 -0.05820 2.44912 Item Value Threshold Converged? Maximum Force 0.024887 0.000015 NO RMS Force 0.004613 0.000010 NO Maximum Displacement 0.300487 0.000060 NO RMS Displacement 0.058487 0.000040 NO Predicted change in Energy=-8.681923D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.873244 6.315481 -1.631798 2 6 0 -4.330880 4.085699 -0.130154 3 6 0 -5.354988 4.994973 -0.297672 4 6 0 -5.126865 6.142004 -1.074175 5 1 0 -3.682341 7.173402 -2.300939 6 1 0 -4.531018 3.091020 0.302961 7 1 0 -6.376200 4.761088 0.041864 8 1 0 -5.974110 6.781441 -1.366148 9 6 0 -3.935096 4.738652 -3.036071 10 1 0 -2.946010 5.010537 -3.440021 11 6 0 -4.324345 3.544277 -2.380204 12 1 0 -3.712941 2.769821 -1.933232 13 6 0 -5.127666 5.189940 -3.824530 14 6 0 -5.740500 3.282802 -2.742517 15 8 0 -6.554360 2.420071 -2.449242 16 8 0 -5.359579 6.152245 -4.540338 17 8 0 -6.184663 4.281437 -3.633505 18 6 0 -2.674575 5.796947 -0.908663 19 1 0 -2.403159 6.577679 -0.149775 20 1 0 -1.853710 5.664137 -1.652992 21 6 0 -2.886258 4.454716 -0.246389 22 1 0 -2.427566 4.447544 0.779604 23 1 0 -2.349001 3.673494 -0.836584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.726957 0.000000 3 C 2.391485 1.379724 0.000000 4 C 1.382969 2.398575 1.403808 0.000000 5 H 1.104636 3.829729 3.399468 2.157633 0.000000 6 H 3.817474 1.103190 2.159797 3.400006 4.915932 7 H 3.388521 2.160805 1.101300 2.171016 4.308696 8 H 2.168255 3.390415 2.171732 1.100887 2.505928 9 C 2.112391 3.004554 3.095258 2.690491 2.555839 10 H 2.415018 3.705187 3.959517 3.410802 2.552974 11 C 2.905714 2.314283 2.739285 3.016278 3.686326 12 H 3.562059 2.316133 3.212892 3.756165 4.419012 13 C 2.765590 3.937338 3.539550 2.910477 2.888670 14 C 3.730615 3.075080 3.009554 3.366741 4.423548 15 O 4.799043 3.618888 3.563407 4.216792 5.555596 16 O 3.270389 4.977807 4.397671 3.473981 2.978388 17 O 3.672441 3.968412 3.510737 3.336287 4.049791 18 C 1.492853 2.505553 2.863754 2.481972 2.201966 19 H 2.103875 3.150628 3.352629 2.909107 2.572683 20 H 2.122078 3.308606 3.813610 3.358114 2.457968 21 C 2.521100 1.495532 2.527674 2.924464 3.499454 22 H 3.375505 2.140372 3.167017 3.686991 4.300524 23 H 3.152107 2.144014 3.327565 3.723777 4.021379 6 7 8 9 10 6 H 0.000000 7 H 2.502398 0.000000 8 H 4.299726 2.495196 0.000000 9 C 3.770802 3.928508 3.334547 0.000000 10 H 4.495187 4.894073 4.075100 1.102447 0.000000 11 C 2.729016 3.399581 3.772169 1.417112 2.274409 12 H 2.402702 3.867699 4.639780 2.267576 2.807027 13 C 4.668794 4.085554 3.048439 1.499184 2.222534 14 C 3.282463 3.215932 3.766887 2.337768 3.358684 15 O 3.481193 3.423114 4.531151 3.546932 4.551082 16 O 5.789228 4.895448 3.293785 2.508030 2.887821 17 O 4.432539 3.711481 3.381606 2.372030 3.325342 18 C 3.498065 3.959613 3.473536 2.689752 2.664562 19 H 4.109689 4.372846 3.777932 3.749607 3.684608 20 H 4.196983 4.913344 4.278825 2.664882 2.194033 21 C 2.206057 3.515203 4.025213 2.993828 3.242189 22 H 2.547912 4.029179 4.757026 4.112999 4.288470 23 H 2.529631 4.262964 4.804288 2.913417 2.986969 11 12 13 14 15 11 C 0.000000 12 H 1.083227 0.000000 13 C 2.332297 3.381631 0.000000 14 C 1.484970 2.242563 2.276728 0.000000 15 O 2.498314 2.908995 3.405737 1.221754 0.000000 16 O 3.541099 4.577030 1.221555 3.407486 4.441769 17 O 2.361133 3.359363 1.406809 1.410110 2.236926 18 C 3.156215 3.360273 3.858548 4.368506 5.369302 19 H 4.226972 4.404092 4.780437 5.358766 6.309177 20 H 3.335668 3.451426 3.957174 4.686679 5.766636 21 C 2.729498 2.523433 4.285739 3.968720 4.737860 22 H 3.794475 3.438956 5.388853 4.973680 5.618409 23 H 2.510267 1.969668 4.352977 3.909922 4.675123 16 17 18 19 20 16 O 0.000000 17 O 2.236746 0.000000 18 C 4.530403 4.694918 0.000000 19 H 5.310222 5.631063 1.122105 0.000000 20 H 4.567946 4.958976 1.116012 1.842855 0.000000 21 C 5.238026 4.730968 1.511622 2.179378 2.123061 22 H 6.309079 5.798180 2.175350 2.324181 2.779736 23 H 5.378250 4.785881 2.149476 2.984783 2.207826 21 22 23 21 C 0.000000 22 H 1.123882 0.000000 23 H 1.116818 1.793708 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213131 1.332989 0.371613 2 6 0 1.508526 -1.376179 0.274425 3 6 0 0.975427 -0.806897 1.412565 4 6 0 0.815959 0.586793 1.466167 5 1 0 1.040197 2.423908 0.357065 6 1 0 1.465519 -2.467948 0.122045 7 1 0 0.543300 -1.435707 2.206748 8 1 0 0.232419 1.038874 2.282903 9 6 0 -0.263108 0.691203 -0.996241 10 1 0 0.110330 1.374666 -1.776503 11 6 0 -0.304806 -0.725249 -1.007769 12 1 0 0.216403 -1.427370 -1.647103 13 6 0 -1.477188 1.138673 -0.239054 14 6 0 -1.512395 -1.137764 -0.248363 15 8 0 -2.005712 -2.212655 0.058120 16 8 0 -1.919862 2.228159 0.091486 17 8 0 -2.208030 0.011798 0.179434 18 6 0 2.365565 0.863101 -0.452832 19 1 0 3.292403 1.213049 0.074071 20 1 0 2.281291 1.332037 -1.462031 21 6 0 2.401754 -0.632840 -0.666961 22 1 0 3.450626 -1.019723 -0.551638 23 1 0 2.099143 -0.853185 -1.719177 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2550701 0.8413802 0.6416286 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 467.4737529569 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.002876 0.002722 0.009086 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.465771572684E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001234827 0.013287817 0.010136380 2 6 -0.000379346 0.002341909 0.003594334 3 6 0.003504170 -0.009306942 0.004670793 4 6 -0.001182963 0.004106173 -0.003853969 5 1 -0.000865746 -0.002520639 -0.002465531 6 1 -0.000478083 0.001133901 0.000187041 7 1 0.000136920 -0.000175064 0.000154049 8 1 0.000146691 0.000622989 0.000448476 9 6 -0.009649805 -0.027540635 -0.009231336 10 1 -0.002638107 -0.002141816 0.008842469 11 6 0.003651355 0.021952475 -0.015361721 12 1 0.003090895 -0.005297218 -0.004477526 13 6 -0.001938557 0.002172210 0.002641917 14 6 0.000015594 -0.000539981 0.002900442 15 8 0.001490724 0.001772333 -0.001452742 16 8 0.000827280 -0.003153436 0.000125439 17 8 0.000997866 0.000723703 0.000347070 18 6 -0.002100421 0.001207015 -0.006164435 19 1 0.004051532 -0.000792805 0.000413529 20 1 0.008350963 0.005839723 0.000059420 21 6 -0.011533511 -0.000392844 0.007178692 22 1 -0.001053574 0.001240823 0.000726352 23 1 0.004321294 -0.004539691 0.000580857 ------------------------------------------------------------------- Cartesian Forces: Max 0.027540635 RMS 0.006279053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027226316 RMS 0.005081404 Search for a saddle point. Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.30632 0.00367 0.00582 0.00771 0.01187 Eigenvalues --- 0.01331 0.01413 0.01617 0.01735 0.01869 Eigenvalues --- 0.02271 0.02575 0.02765 0.02903 0.03309 Eigenvalues --- 0.03705 0.03774 0.04655 0.04729 0.04915 Eigenvalues --- 0.06069 0.06359 0.07466 0.08097 0.08528 Eigenvalues --- 0.09624 0.09992 0.10661 0.11096 0.11298 Eigenvalues --- 0.12127 0.14586 0.14998 0.16323 0.16918 Eigenvalues --- 0.19013 0.19430 0.21177 0.23714 0.24613 Eigenvalues --- 0.26022 0.27518 0.31467 0.33078 0.34833 Eigenvalues --- 0.35058 0.35934 0.36353 0.37055 0.38508 Eigenvalues --- 0.40498 0.40638 0.40941 0.41865 0.42194 Eigenvalues --- 0.46656 0.49108 0.49738 0.58932 0.68290 Eigenvalues --- 0.95554 0.97331 1.25446 Eigenvectors required to have negative eigenvalues: A41 R1 A16 R11 R13 1 0.30590 -0.28159 0.27190 -0.26740 0.22974 R4 R7 A34 D47 D6 1 -0.22733 0.20845 0.18563 -0.16180 -0.15774 RFO step: Lambda0=4.740421440D-03 Lambda=-1.01463055D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05240118 RMS(Int)= 0.00400422 Iteration 2 RMS(Cart)= 0.00826756 RMS(Int)= 0.00111586 Iteration 3 RMS(Cart)= 0.00006553 RMS(Int)= 0.00111510 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00111510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61343 0.00164 0.00000 0.05345 0.05373 2.66717 R2 2.08746 -0.00061 0.00000 -0.00589 -0.00589 2.08157 R3 2.82108 0.00042 0.00000 0.01116 0.01174 2.83282 R4 2.60730 -0.00504 0.00000 0.01377 0.01320 2.62050 R5 2.08473 -0.00086 0.00000 -0.00401 -0.00401 2.08071 R6 2.82615 -0.00307 0.00000 -0.01292 -0.01326 2.81288 R7 2.65281 0.00748 0.00000 -0.00990 -0.01020 2.64261 R8 2.08116 -0.00004 0.00000 0.00058 0.00058 2.08174 R9 2.08037 0.00013 0.00000 -0.00182 -0.00182 2.07855 R10 2.08332 -0.00206 0.00000 -0.02271 -0.02284 2.06049 R11 2.67795 -0.02169 0.00000 -0.03845 -0.03982 2.63813 R12 2.83305 -0.00088 0.00000 -0.00168 -0.00192 2.83113 R13 4.14612 0.00920 0.00000 0.13281 0.13320 4.27932 R14 2.04700 0.00550 0.00000 -0.00835 -0.00950 2.03750 R15 2.80619 -0.00153 0.00000 0.00158 0.00163 2.80781 R16 3.72213 0.00706 0.00000 0.15786 0.15763 3.87977 R17 2.30840 -0.00271 0.00000 -0.00137 -0.00137 2.30704 R18 2.65848 -0.00279 0.00000 -0.00315 -0.00299 2.65549 R19 2.30878 -0.00259 0.00000 -0.00196 -0.00196 2.30682 R20 2.66472 -0.00179 0.00000 0.00680 0.00715 2.67187 R21 2.12047 0.00071 0.00000 0.00532 0.00532 2.12580 R22 2.10896 0.00689 0.00000 -0.00157 -0.00150 2.10746 R23 2.85655 0.00763 0.00000 0.03069 0.03209 2.88864 R24 2.12383 0.00023 0.00000 0.00460 0.00460 2.12843 R25 2.11048 0.01271 0.00000 0.02034 0.02096 2.13144 A1 2.09246 0.00057 0.00000 0.00133 0.00131 2.09377 A2 2.08169 -0.00095 0.00000 -0.01312 -0.01400 2.06769 A3 2.00913 0.00119 0.00000 0.02182 0.02229 2.03142 A4 2.10274 -0.00064 0.00000 0.00633 0.00576 2.10850 A5 2.14711 -0.00033 0.00000 -0.03883 -0.04044 2.10667 A6 2.01333 0.00079 0.00000 0.01892 0.01871 2.03204 A7 2.07718 0.00129 0.00000 0.00354 0.00236 2.07954 A8 2.10701 -0.00089 0.00000 -0.00613 -0.00574 2.10127 A9 2.08834 -0.00040 0.00000 0.00053 0.00125 2.08959 A10 2.06329 -0.00058 0.00000 -0.00390 -0.00424 2.05905 A11 2.11510 0.00017 0.00000 -0.00986 -0.00965 2.10546 A12 2.09005 0.00033 0.00000 0.01031 0.01038 2.10043 A13 2.24448 -0.00305 0.00000 -0.05476 -0.05703 2.18746 A14 2.03391 0.00213 0.00000 0.05195 0.05340 2.08732 A15 1.85315 0.00243 0.00000 0.01266 0.01360 1.86675 A16 1.79434 0.01660 0.00000 0.04368 0.04526 1.83960 A17 2.26336 -0.00166 0.00000 -0.01852 -0.02313 2.24023 A18 1.87280 0.00251 0.00000 0.00267 0.00240 1.87519 A19 2.10954 -0.00060 0.00000 -0.00787 -0.00678 2.10276 A20 1.86771 0.00445 0.00000 -0.00087 -0.00751 1.86020 A21 2.34108 0.00075 0.00000 0.00876 0.00901 2.35009 A22 1.90908 -0.00079 0.00000 -0.00903 -0.00969 1.89939 A23 2.03271 0.00007 0.00000 0.00073 0.00097 2.03368 A24 2.34765 0.00108 0.00000 0.00831 0.00838 2.35603 A25 1.90694 -0.00074 0.00000 -0.00696 -0.00714 1.89980 A26 2.02855 -0.00034 0.00000 -0.00128 -0.00120 2.02735 A27 1.88229 -0.00341 0.00000 0.00006 -0.00002 1.88227 A28 1.85474 -0.00340 0.00000 0.01725 0.01668 1.87142 A29 1.88478 0.00600 0.00000 0.01451 0.01473 1.89952 A30 1.99128 -0.00121 0.00000 -0.03428 -0.03547 1.95581 A31 1.93473 -0.00235 0.00000 -0.03918 -0.03933 1.89540 A32 1.93411 0.00289 0.00000 -0.02434 -0.02415 1.90996 A33 1.86454 -0.00188 0.00000 0.06393 0.06539 1.92994 A34 1.78493 0.01617 0.00000 -0.08315 -0.08065 1.70428 A35 1.96971 0.00176 0.00000 0.03965 0.03813 2.00784 A36 1.89833 -0.00412 0.00000 -0.00328 -0.00245 1.89588 A37 1.91044 0.00731 0.00000 -0.02355 -0.02542 1.88503 A38 1.92674 0.00207 0.00000 -0.02193 -0.02163 1.90511 A39 1.89887 -0.00636 0.00000 0.01991 0.02211 1.92098 A40 1.85629 -0.00069 0.00000 -0.01419 -0.01472 1.84157 A41 1.85672 0.02723 0.00000 -0.02246 -0.02516 1.83155 D1 3.07237 -0.00240 0.00000 -0.09509 -0.09410 2.97827 D2 0.11489 -0.00194 0.00000 -0.07481 -0.07485 0.04004 D3 -0.55698 -0.00023 0.00000 -0.06627 -0.06578 -0.62276 D4 2.76872 0.00023 0.00000 -0.04599 -0.04652 2.72220 D5 -1.44732 -0.00193 0.00000 0.05126 0.05199 -1.39533 D6 2.75913 -0.00046 0.00000 0.08046 0.08156 2.84070 D7 0.68919 -0.00147 0.00000 0.01126 0.01157 0.70076 D8 1.22892 0.00000 0.00000 0.07378 0.07410 1.30302 D9 -0.84781 0.00148 0.00000 0.10298 0.10367 -0.74414 D10 -2.91775 0.00046 0.00000 0.03378 0.03368 -2.88408 D11 -2.93315 -0.00022 0.00000 0.00821 0.00753 -2.92562 D12 0.05161 -0.00025 0.00000 -0.00682 -0.00718 0.04443 D13 0.43201 0.00064 0.00000 0.08065 0.07903 0.51104 D14 -2.86641 0.00061 0.00000 0.06562 0.06432 -2.80209 D15 -0.26291 -0.00165 0.00000 -0.11625 -0.11606 -0.37897 D16 1.88144 -0.00079 0.00000 -0.11983 -0.11960 1.76183 D17 -2.38033 0.00010 0.00000 -0.15152 -0.15179 -2.53212 D18 3.09174 -0.00067 0.00000 -0.04619 -0.04644 3.04529 D19 -1.04710 0.00020 0.00000 -0.04977 -0.04999 -1.09709 D20 0.97432 0.00108 0.00000 -0.08146 -0.08217 0.89214 D21 -0.00878 0.00023 0.00000 0.00814 0.00718 -0.00160 D22 2.95142 -0.00024 0.00000 -0.01401 -0.01419 2.93723 D23 -2.99525 0.00030 0.00000 0.02362 0.02243 -2.97282 D24 -0.03505 -0.00017 0.00000 0.00147 0.00106 -0.03398 D25 -1.40278 0.00533 0.00000 -0.00751 -0.00568 -1.40846 D26 2.38716 0.00133 0.00000 -0.03623 -0.03379 2.35337 D27 0.28487 -0.00246 0.00000 -0.13255 -0.13076 0.15411 D28 -2.56143 -0.00347 0.00000 -0.04096 -0.04054 -2.60196 D29 2.82902 0.00138 0.00000 -0.09160 -0.09000 2.73902 D30 -0.01728 0.00037 0.00000 -0.00001 0.00023 -0.01705 D31 -0.54302 0.00186 0.00000 0.00283 0.00304 -0.53998 D32 2.62744 0.00072 0.00000 -0.01842 -0.01824 2.60920 D33 3.11227 0.00065 0.00000 0.00818 0.00802 3.12028 D34 -0.00046 -0.00048 0.00000 -0.01307 -0.01326 -0.01372 D35 -0.25498 -0.00668 0.00000 0.06202 0.06144 -0.19355 D36 0.81263 -0.00126 0.00000 0.20360 0.20303 1.01567 D37 -2.65860 0.00027 0.00000 0.10248 0.10333 -2.55527 D38 -3.12161 -0.00019 0.00000 0.02237 0.02201 -3.09960 D39 0.02976 -0.00013 0.00000 0.01287 0.01261 0.04238 D40 0.28398 -0.00082 0.00000 0.10664 0.10724 0.39121 D41 -2.84784 -0.00076 0.00000 0.09714 0.09784 -2.75000 D42 0.80467 0.00465 0.00000 -0.22559 -0.22369 0.58098 D43 0.01900 0.00037 0.00000 0.02119 0.02114 0.04014 D44 -3.09946 -0.00056 0.00000 0.00397 0.00403 -3.09542 D45 -0.02989 -0.00006 0.00000 -0.02102 -0.02087 -0.05076 D46 3.11948 -0.00002 0.00000 -0.02864 -0.02835 3.09113 D47 -0.61994 -0.01131 0.00000 -0.02782 -0.02846 -0.64840 D48 -2.64509 -0.00944 0.00000 -0.03556 -0.03516 -2.68025 D49 1.52918 -0.01042 0.00000 -0.02313 -0.02213 1.50705 D50 -0.26969 0.00133 0.00000 0.06586 0.06593 -0.20376 D51 -2.39812 0.00391 0.00000 0.05829 0.05851 -2.33961 D52 1.85427 0.00729 0.00000 0.07617 0.07588 1.93015 D53 1.82275 -0.00180 0.00000 0.04653 0.04696 1.86971 D54 -0.30568 0.00078 0.00000 0.03896 0.03954 -0.26614 D55 -2.33647 0.00416 0.00000 0.05684 0.05691 -2.27956 D56 -2.35112 -0.00416 0.00000 0.02462 0.02479 -2.32634 D57 1.80363 -0.00157 0.00000 0.01705 0.01736 1.82100 D58 -0.22715 0.00180 0.00000 0.03493 0.03473 -0.19243 D59 0.40111 0.00782 0.00000 0.11494 0.11428 0.51538 D60 -1.75857 0.00506 0.00000 0.06794 0.06898 -1.68959 D61 2.44912 0.00633 0.00000 0.09119 0.09127 2.54039 Item Value Threshold Converged? Maximum Force 0.027226 0.000015 NO RMS Force 0.005081 0.000010 NO Maximum Displacement 0.210503 0.000060 NO RMS Displacement 0.054424 0.000040 NO Predicted change in Energy=-4.685673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.842051 6.301671 -1.662449 2 6 0 -4.345501 4.050166 -0.191474 3 6 0 -5.355854 4.990545 -0.325049 4 6 0 -5.115682 6.146586 -1.074339 5 1 0 -3.663959 7.116173 -2.382316 6 1 0 -4.557466 3.048317 0.213147 7 1 0 -6.379199 4.760799 0.011878 8 1 0 -5.947263 6.809392 -1.355395 9 6 0 -3.955644 4.749550 -3.042554 10 1 0 -2.963156 4.992546 -3.423093 11 6 0 -4.302541 3.564919 -2.390452 12 1 0 -3.653238 2.776680 -2.044625 13 6 0 -5.168488 5.205699 -3.794514 14 6 0 -5.727295 3.284168 -2.705016 15 8 0 -6.529852 2.424109 -2.378909 16 8 0 -5.428645 6.166355 -4.501539 17 8 0 -6.203957 4.277826 -3.590755 18 6 0 -2.643770 5.799238 -0.914866 19 1 0 -2.386605 6.572525 -0.139403 20 1 0 -1.788330 5.709121 -1.624663 21 6 0 -2.915244 4.460901 -0.228001 22 1 0 -2.525606 4.501711 0.827985 23 1 0 -2.329727 3.640416 -0.734117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.736148 0.000000 3 C 2.408171 1.386711 0.000000 4 C 1.411403 2.401584 1.398409 0.000000 5 H 1.101517 3.829450 3.407807 2.181377 0.000000 6 H 3.822825 1.101067 2.167793 3.401249 4.907365 7 H 3.408045 2.163858 1.101607 2.167198 4.318852 8 H 2.187231 3.396128 2.172459 1.099924 2.522333 9 C 2.080066 2.961382 3.066512 2.677922 2.474247 10 H 2.363500 3.638999 3.914445 3.388484 2.466604 11 C 2.869121 2.252291 2.721721 3.009710 3.608221 12 H 3.550673 2.352693 3.279793 3.799535 4.352626 13 C 2.739761 3.872268 3.481175 2.878786 2.812085 14 C 3.707616 2.968839 2.951937 3.350614 4.364144 15 O 4.772114 3.492896 3.490445 4.190300 5.498074 16 O 3.255154 4.922207 4.339458 3.441517 2.916741 17 O 3.659632 3.880824 3.448489 3.317974 3.996014 18 C 1.499066 2.545277 2.890893 2.501286 2.220026 19 H 2.123995 3.194101 3.369505 2.916058 2.637773 20 H 2.137829 3.368276 3.864269 3.400809 2.464106 21 C 2.510985 1.488513 2.499303 2.898232 3.500303 22 H 3.342925 2.134292 3.094955 3.610116 4.293867 23 H 3.198625 2.127369 3.338806 3.762735 4.071562 6 7 8 9 10 6 H 0.000000 7 H 2.508349 0.000000 8 H 4.305524 2.500547 0.000000 9 C 3.722360 3.899140 3.325056 0.000000 10 H 4.420869 4.849956 4.059704 1.090362 0.000000 11 C 2.666569 3.393203 3.781939 1.396039 2.213237 12 H 2.447234 3.949279 4.690454 2.231486 2.699342 13 C 4.592275 4.019002 3.021196 1.498167 2.246525 14 C 3.152745 3.160211 3.781146 2.323794 3.327859 15 O 3.316428 3.346443 4.540671 3.531945 4.517577 16 O 5.719211 4.821833 3.252797 2.511117 2.935900 17 O 4.323458 3.639085 3.386968 2.361770 3.322909 18 C 3.535846 3.986306 3.482462 2.711072 2.654046 19 H 4.154151 4.387031 3.770018 3.770067 3.689358 20 H 4.257410 4.965245 4.310432 2.761963 2.264519 21 C 2.210633 3.485178 3.997445 3.014541 3.239375 22 H 2.572709 3.947573 4.669076 4.133703 4.301631 23 H 2.492130 4.267316 4.849222 3.033589 3.075724 11 12 13 14 15 11 C 0.000000 12 H 1.078198 0.000000 13 C 2.326674 3.355328 0.000000 14 C 1.485832 2.235033 2.278497 0.000000 15 O 2.502497 2.917355 3.405068 1.220715 0.000000 16 O 3.534441 4.547350 1.220831 3.409353 4.441015 17 O 2.358887 3.339180 1.405226 1.413894 2.238536 18 C 3.149770 3.381011 3.875417 4.363294 5.351312 19 H 4.217076 4.432006 4.792382 5.343769 6.276244 20 H 3.391945 3.500494 4.048104 4.750052 5.817406 21 C 2.720950 2.584833 4.283905 3.927841 4.673362 22 H 3.793865 3.535417 5.371026 4.920906 5.534851 23 H 2.577040 2.053084 4.458105 3.943960 4.671808 16 17 18 19 20 16 O 0.000000 17 O 2.235437 0.000000 18 C 4.555714 4.706379 0.000000 19 H 5.333593 5.634683 1.124922 0.000000 20 H 4.662335 5.041019 1.115218 1.819175 0.000000 21 C 5.242985 4.707150 1.528603 2.178593 2.186013 22 H 6.293052 5.753750 2.176021 2.289854 2.831413 23 H 5.493371 4.855545 2.189018 2.992354 2.316403 21 22 23 21 C 0.000000 22 H 1.126317 0.000000 23 H 1.127909 1.794536 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.206548 1.343799 0.324418 2 6 0 1.427043 -1.382951 0.272261 3 6 0 0.920445 -0.783792 1.415649 4 6 0 0.800099 0.608763 1.458694 5 1 0 0.985786 2.420968 0.258761 6 1 0 1.348433 -2.471116 0.123716 7 1 0 0.468304 -1.395995 2.212088 8 1 0 0.229919 1.092594 2.265313 9 6 0 -0.260068 0.692455 -0.999010 10 1 0 0.143686 1.329345 -1.786565 11 6 0 -0.285594 -0.703145 -1.022943 12 1 0 0.187022 -1.368993 -1.727068 13 6 0 -1.467998 1.138497 -0.233206 14 6 0 -1.483540 -1.139788 -0.260077 15 8 0 -1.957722 -2.218492 0.058816 16 8 0 -1.919907 2.222159 0.101284 17 8 0 -2.195649 0.004754 0.166558 18 6 0 2.390826 0.857569 -0.455494 19 1 0 3.312702 1.189202 0.097331 20 1 0 2.384443 1.342701 -1.459644 21 6 0 2.401108 -0.664682 -0.594317 22 1 0 3.435339 -1.049394 -0.368590 23 1 0 2.197375 -0.957034 -1.664458 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579502 0.8550345 0.6480341 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 468.4508923813 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.003320 0.004564 0.000809 Ang= 0.65 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) = -0.485728688876E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-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 -0.012693474 -0.000007272 0.013468895 2 6 0.000319228 0.007416787 -0.002940441 3 6 -0.001674692 -0.000298886 0.000574820 4 6 0.015811827 0.000683319 -0.008184170 5 1 -0.000507731 0.001206239 0.000473137 6 1 -0.000233848 0.000184428 -0.000007813 7 1 0.000030463 0.000160440 0.000285156 8 1 0.000626714 0.000754141 0.000735962 9 6 -0.001155976 0.005963153 -0.009255978 10 1 0.003646615 0.001613244 -0.000626557 11 6 -0.009652732 -0.003874558 0.004983320 12 1 0.006118728 -0.008354511 -0.001093504 13 6 0.000495486 -0.000870910 -0.000410386 14 6 -0.001264366 0.000504096 -0.000051593 15 8 0.000642140 0.000545103 -0.001326658 16 8 0.000846773 -0.001191991 0.000056496 17 8 -0.000718372 -0.000678465 0.002685316 18 6 -0.014018585 -0.004138955 -0.000430878 19 1 0.001583897 -0.000929540 -0.000702416 20 1 0.004636562 -0.000708558 0.000559275 21 6 0.006828449 -0.002269643 0.000194793 22 1 -0.001647262 0.001289818 -0.000183139 23 1 0.001980158 0.003002520 0.001196359 ------------------------------------------------------------------- Cartesian Forces: Max 0.015811827 RMS 0.004564142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017995600 RMS 0.003004804 Search for a saddle point. Step number 11 out of a maximum of 137 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 --- -0.29733 -0.00086 0.00604 0.01042 0.01156 Eigenvalues --- 0.01333 0.01475 0.01593 0.01696 0.01912 Eigenvalues --- 0.02262 0.02692 0.02756 0.02985 0.03410 Eigenvalues --- 0.03693 0.03739 0.04628 0.04719 0.04917 Eigenvalues --- 0.05998 0.06335 0.07495 0.08005 0.08542 Eigenvalues --- 0.09459 0.09910 0.10635 0.11135 0.11305 Eigenvalues --- 0.12134 0.14723 0.14804 0.16312 0.16947 Eigenvalues --- 0.18979 0.19374 0.20860 0.23557 0.24734 Eigenvalues --- 0.26284 0.27533 0.31494 0.33111 0.34916 Eigenvalues --- 0.35066 0.35919 0.36350 0.37003 0.38572 Eigenvalues --- 0.40519 0.40639 0.41016 0.41891 0.42385 Eigenvalues --- 0.46619 0.49145 0.49697 0.59017 0.68272 Eigenvalues --- 0.95551 0.97326 1.24475 Eigenvectors required to have negative eigenvalues: A41 A16 R11 R1 R13 1 0.29432 0.27648 -0.27145 -0.27030 0.24634 R4 R7 A34 R16 D47 1 -0.22828 0.20855 0.18317 0.16857 -0.16716 RFO step: Lambda0=5.104749777D-04 Lambda=-8.84189026D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.09275564 RMS(Int)= 0.01306835 Iteration 2 RMS(Cart)= 0.02423430 RMS(Int)= 0.00276116 Iteration 3 RMS(Cart)= 0.00042169 RMS(Int)= 0.00274518 Iteration 4 RMS(Cart)= 0.00000638 RMS(Int)= 0.00274518 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00274518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66717 -0.01800 0.00000 -0.08983 -0.09039 2.57678 R2 2.08157 0.00050 0.00000 0.00590 0.00590 2.08747 R3 2.83282 -0.00391 0.00000 -0.02800 -0.02802 2.80480 R4 2.62050 -0.00048 0.00000 0.00771 0.00729 2.62780 R5 2.08071 -0.00013 0.00000 0.00200 0.00200 2.08271 R6 2.81288 -0.00054 0.00000 0.01604 0.01681 2.82970 R7 2.64261 -0.00147 0.00000 -0.00053 -0.00151 2.64110 R8 2.08174 0.00003 0.00000 -0.00253 -0.00253 2.07921 R9 2.07855 -0.00021 0.00000 0.00326 0.00326 2.08181 R10 2.06049 0.00394 0.00000 0.01023 0.01059 2.07107 R11 2.63813 0.00935 0.00000 0.03143 0.03014 2.66827 R12 2.83113 -0.00143 0.00000 -0.02205 -0.02262 2.80851 R13 4.27932 0.00336 0.00000 0.16238 0.16465 4.44397 R14 2.03750 0.00714 0.00000 0.02406 0.02219 2.05969 R15 2.80781 -0.00010 0.00000 0.00972 0.01043 2.81825 R16 3.87977 0.00336 0.00000 0.08376 0.08169 3.96146 R17 2.30704 -0.00115 0.00000 -0.00127 -0.00127 2.30576 R18 2.65549 0.00158 0.00000 0.01145 0.01082 2.66631 R19 2.30682 -0.00116 0.00000 -0.00168 -0.00168 2.30513 R20 2.67187 -0.00098 0.00000 -0.01321 -0.01300 2.65887 R21 2.12580 -0.00076 0.00000 0.00290 0.00290 2.12869 R22 2.10746 0.00478 0.00000 0.01001 0.01018 2.11764 R23 2.88864 -0.00522 0.00000 -0.01265 -0.01023 2.87842 R24 2.12843 -0.00069 0.00000 -0.00053 -0.00053 2.12790 R25 2.13144 0.00221 0.00000 -0.01562 -0.01514 2.11630 A1 2.09377 -0.00171 0.00000 0.00652 0.00572 2.09949 A2 2.06769 0.00174 0.00000 0.00266 0.00321 2.07090 A3 2.03142 -0.00019 0.00000 0.00987 0.00921 2.04062 A4 2.10850 -0.00119 0.00000 -0.02252 -0.02438 2.08412 A5 2.10667 0.00159 0.00000 0.00545 0.00445 2.11113 A6 2.03204 -0.00053 0.00000 -0.01086 -0.01348 2.01856 A7 2.07954 -0.00130 0.00000 -0.02426 -0.02517 2.05437 A8 2.10127 0.00080 0.00000 0.01050 0.01102 2.11229 A9 2.08959 0.00059 0.00000 0.01080 0.01096 2.10055 A10 2.05905 0.00053 0.00000 0.00936 0.00793 2.06698 A11 2.10546 -0.00072 0.00000 0.00792 0.00774 2.11320 A12 2.10043 0.00033 0.00000 -0.00662 -0.00667 2.09376 A13 2.18746 -0.00057 0.00000 -0.01750 -0.02552 2.16193 A14 2.08732 0.00272 0.00000 0.05527 0.05834 2.14566 A15 1.86675 -0.00183 0.00000 0.00621 0.00846 1.87521 A16 1.83960 0.00225 0.00000 0.03130 0.02890 1.86850 A17 2.24023 -0.00280 0.00000 -0.06465 -0.07645 2.16378 A18 1.87519 -0.00027 0.00000 -0.01486 -0.01700 1.85819 A19 2.10276 0.00301 0.00000 0.00343 -0.00558 2.09717 A20 1.86020 -0.00133 0.00000 -0.09264 -0.10650 1.75371 A21 2.35009 -0.00075 0.00000 0.00819 0.00863 2.35872 A22 1.89939 0.00063 0.00000 0.00033 -0.00070 1.89869 A23 2.03368 0.00012 0.00000 -0.00840 -0.00795 2.02573 A24 2.35603 0.00074 0.00000 -0.00314 -0.00359 2.35244 A25 1.89980 -0.00022 0.00000 0.00616 0.00707 1.90688 A26 2.02735 -0.00051 0.00000 -0.00302 -0.00348 2.02387 A27 1.88227 0.00174 0.00000 0.00367 0.00325 1.88552 A28 1.87142 -0.00355 0.00000 -0.00389 -0.00397 1.86745 A29 1.89952 0.00260 0.00000 0.01898 0.01631 1.91582 A30 1.95581 0.00437 0.00000 0.04201 0.04267 1.99848 A31 1.89540 -0.00045 0.00000 -0.03892 -0.03869 1.85671 A32 1.90996 0.00037 0.00000 -0.00493 -0.00607 1.90389 A33 1.92994 -0.00344 0.00000 -0.01534 -0.01432 1.91562 A34 1.70428 0.00832 0.00000 -0.06252 -0.06341 1.64087 A35 2.00784 -0.00636 0.00000 -0.06216 -0.06439 1.94345 A36 1.89588 0.00129 0.00000 -0.03909 -0.04251 1.85337 A37 1.88503 0.00536 0.00000 0.03491 0.03536 1.92039 A38 1.90511 0.00096 0.00000 -0.01914 -0.02245 1.88266 A39 1.92098 0.00082 0.00000 0.05311 0.05541 1.97640 A40 1.84157 -0.00170 0.00000 0.04059 0.04037 1.88194 A41 1.83155 0.01191 0.00000 -0.00332 -0.00749 1.82407 D1 2.97827 0.00094 0.00000 -0.01513 -0.01519 2.96309 D2 0.04004 0.00014 0.00000 -0.07303 -0.07282 -0.03278 D3 -0.62276 0.00051 0.00000 0.03300 0.03320 -0.58956 D4 2.72220 -0.00029 0.00000 -0.02490 -0.02444 2.69776 D5 -1.39533 0.00000 0.00000 -0.01510 -0.01549 -1.41082 D6 2.84070 0.00111 0.00000 0.02297 0.02385 2.86455 D7 0.70076 0.00075 0.00000 0.00123 0.00032 0.70108 D8 1.30302 -0.00083 0.00000 0.03054 0.03043 1.33345 D9 -0.74414 0.00027 0.00000 0.06861 0.06977 -0.67436 D10 -2.88408 -0.00009 0.00000 0.04687 0.04624 -2.83783 D11 -2.92562 -0.00046 0.00000 -0.00734 -0.00621 -2.93183 D12 0.04443 0.00022 0.00000 -0.02605 -0.02513 0.01930 D13 0.51104 0.00015 0.00000 0.10630 0.10718 0.61822 D14 -2.80209 0.00083 0.00000 0.08759 0.08825 -2.71384 D15 -0.37897 0.00015 0.00000 -0.07761 -0.07845 -0.45742 D16 1.76183 -0.00205 0.00000 -0.17627 -0.17434 1.58750 D17 -2.53212 -0.00064 0.00000 -0.13061 -0.13142 -2.66354 D18 3.04529 0.00087 0.00000 0.03332 0.03284 3.07813 D19 -1.09709 -0.00133 0.00000 -0.06533 -0.06305 -1.16014 D20 0.89214 0.00008 0.00000 -0.01968 -0.02014 0.87201 D21 -0.00160 0.00065 0.00000 -0.07063 -0.06958 -0.07119 D22 2.93723 0.00132 0.00000 -0.01114 -0.01088 2.92635 D23 -2.97282 -0.00005 0.00000 -0.05205 -0.05083 -3.02365 D24 -0.03398 0.00062 0.00000 0.00744 0.00787 -0.02611 D25 -1.40846 0.00327 0.00000 0.08513 0.08997 -1.31849 D26 2.35337 0.00316 0.00000 -0.00618 -0.00456 2.34881 D27 0.15411 -0.00083 0.00000 -0.30007 -0.29488 -0.14077 D28 -2.60196 -0.00145 0.00000 -0.08772 -0.09039 -2.69236 D29 2.73902 0.00058 0.00000 -0.20216 -0.19543 2.54360 D30 -0.01705 -0.00004 0.00000 0.01019 0.00906 -0.00799 D31 -0.53998 0.00052 0.00000 0.09130 0.09257 -0.44741 D32 2.60920 0.00070 0.00000 0.07176 0.07460 2.68380 D33 3.12028 0.00035 0.00000 0.02649 0.02588 -3.13702 D34 -0.01372 0.00053 0.00000 0.00696 0.00791 -0.00581 D35 -0.19355 -0.00349 0.00000 -0.00001 -0.00185 -0.19540 D36 1.01567 -0.00076 0.00000 0.29749 0.28777 1.30344 D37 -2.55527 -0.00091 0.00000 0.05487 0.05209 -2.50318 D38 -3.09960 -0.00080 0.00000 -0.02339 -0.02464 -3.12424 D39 0.04238 -0.00044 0.00000 -0.02378 -0.02299 0.01939 D40 0.39121 0.00010 0.00000 0.18651 0.18901 0.58023 D41 -2.75000 0.00045 0.00000 0.18611 0.19066 -2.55933 D42 0.58098 -0.00085 0.00000 -0.22329 -0.21963 0.36135 D43 0.04014 -0.00074 0.00000 -0.02154 -0.02213 0.01801 D44 -3.09542 -0.00059 0.00000 -0.03715 -0.03632 -3.13174 D45 -0.05076 0.00072 0.00000 0.02767 0.02765 -0.02311 D46 3.09113 0.00100 0.00000 0.02736 0.02895 3.12009 D47 -0.64840 -0.00650 0.00000 -0.08566 -0.08642 -0.73482 D48 -2.68025 -0.00345 0.00000 -0.07005 -0.06922 -2.74947 D49 1.50705 -0.00152 0.00000 -0.03022 -0.03083 1.47623 D50 -0.20376 0.00104 0.00000 0.02905 0.03003 -0.17373 D51 -2.33961 0.00311 0.00000 0.13908 0.13885 -2.20077 D52 1.93015 0.00415 0.00000 0.07158 0.07110 2.00125 D53 1.86971 -0.00041 0.00000 0.04723 0.04824 1.91796 D54 -0.26614 0.00165 0.00000 0.15726 0.15705 -0.10908 D55 -2.27956 0.00269 0.00000 0.08976 0.08931 -2.19025 D56 -2.32634 -0.00287 0.00000 -0.01342 -0.01097 -2.33730 D57 1.82100 -0.00081 0.00000 0.09661 0.09785 1.91884 D58 -0.19243 0.00023 0.00000 0.02911 0.03010 -0.16232 D59 0.51538 -0.00351 0.00000 -0.02484 -0.01986 0.49552 D60 -1.68959 0.00023 0.00000 -0.00644 -0.00233 -1.69191 D61 2.54039 -0.00036 0.00000 -0.03332 -0.03070 2.50969 Item Value Threshold Converged? Maximum Force 0.017996 0.000015 NO RMS Force 0.003005 0.000010 NO Maximum Displacement 0.432237 0.000060 NO RMS Displacement 0.104952 0.000040 NO Predicted change in Energy=-6.960822D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.805465 6.381042 -1.616351 2 6 0 -4.375174 4.060213 -0.370708 3 6 0 -5.355805 5.045059 -0.416861 4 6 0 -5.059690 6.225199 -1.104532 5 1 0 -3.584426 7.216104 -2.304862 6 1 0 -4.638357 3.050611 -0.015583 7 1 0 -6.384763 4.836660 -0.087603 8 1 0 -5.863313 6.940692 -1.340940 9 6 0 -3.980943 4.735009 -3.055790 10 1 0 -2.982689 5.011019 -3.414186 11 6 0 -4.260468 3.550100 -2.340551 12 1 0 -3.540671 2.745741 -2.189338 13 6 0 -5.230039 5.140533 -3.751558 14 6 0 -5.696063 3.233529 -2.591510 15 8 0 -6.459528 2.356097 -2.223807 16 8 0 -5.550129 6.057624 -4.489981 17 8 0 -6.239771 4.199853 -3.457704 18 6 0 -2.657885 5.797066 -0.878117 19 1 0 -2.400569 6.514429 -0.048609 20 1 0 -1.760034 5.752366 -1.547164 21 6 0 -2.924625 4.421090 -0.281749 22 1 0 -2.679257 4.466947 0.816273 23 1 0 -2.299409 3.612431 -0.739287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.694892 0.000000 3 C 2.372169 1.390571 0.000000 4 C 1.363571 2.386257 1.397608 0.000000 5 H 1.104642 3.784955 3.378723 2.144548 0.000000 6 H 3.787868 1.102123 2.157216 3.382505 4.868562 7 H 3.372679 2.172893 1.100270 2.172097 4.291838 8 H 2.150302 3.384238 2.169081 1.101649 2.489644 9 C 2.193673 2.796504 2.991710 2.681747 2.622394 10 H 2.405439 3.479340 3.823192 3.335066 2.540686 11 C 2.957318 2.038052 2.671189 3.053302 3.727988 12 H 3.689694 2.394085 3.423923 3.948524 4.472069 13 C 2.850857 3.650758 3.338434 2.865705 3.018106 14 C 3.798965 2.712953 2.850704 3.400906 4.516866 15 O 4.859346 3.268412 3.422539 4.264067 5.647340 16 O 3.377307 4.726370 4.201590 3.424890 3.159242 17 O 3.751535 3.609122 3.277575 3.321450 4.180630 18 C 1.484237 2.494636 2.838494 2.450149 2.215344 19 H 2.109346 3.166385 3.320855 2.875683 2.642828 20 H 2.140983 3.329623 3.835028 3.362621 2.458666 21 C 2.529516 1.497411 2.513609 2.913809 3.512894 22 H 3.293898 2.109619 3.003122 3.528087 4.256604 23 H 3.271491 2.155264 3.390862 3.818260 4.133854 6 7 8 9 10 6 H 0.000000 7 H 2.499018 0.000000 8 H 4.288336 2.503940 0.000000 9 C 3.537266 3.820840 3.368838 0.000000 10 H 4.258514 4.761372 4.039800 1.095965 0.000000 11 C 2.407855 3.353153 3.881295 1.411988 2.218039 12 H 2.454194 4.108295 4.869503 2.213993 2.634972 13 C 4.321502 3.853608 3.074523 1.486198 2.276219 14 C 2.790627 3.051866 3.915988 2.326292 3.346440 15 O 2.945381 3.274469 4.706744 3.534799 4.533654 16 O 5.467513 4.644168 3.285476 2.503709 2.973965 17 O 3.966545 3.432801 3.483477 2.355893 3.356853 18 C 3.494174 3.928984 3.434656 2.760563 2.674886 19 H 4.123933 4.323220 3.720539 3.834978 3.731785 20 H 4.234378 4.935276 4.276862 2.871132 2.351649 21 C 2.210415 3.490408 4.013249 2.984904 3.188032 22 H 2.556572 3.832030 4.572876 4.093789 4.276081 23 H 2.511985 4.314342 4.913321 3.074723 3.094835 11 12 13 14 15 11 C 0.000000 12 H 1.089938 0.000000 13 C 2.336768 3.321073 0.000000 14 C 1.491351 2.246195 2.280254 0.000000 15 O 2.505022 2.944951 3.405694 1.219824 0.000000 16 O 3.545554 4.505491 1.220156 3.406024 4.434394 17 O 2.363863 3.317880 1.410953 1.407015 2.229401 18 C 3.123435 3.436451 3.911992 4.328737 5.301287 19 H 4.183237 4.481692 4.858531 5.300088 6.204705 20 H 3.425144 3.552865 4.156276 4.788269 5.837614 21 C 2.604183 2.612509 4.227541 3.798179 4.531151 22 H 3.647791 3.569072 5.274968 4.715445 5.290389 23 H 2.532526 2.096314 4.471853 3.887358 4.592251 16 17 18 19 20 16 O 0.000000 17 O 2.234394 0.000000 18 C 4.634494 4.694174 0.000000 19 H 5.463898 5.631932 1.126457 0.000000 20 H 4.808136 5.111604 1.120606 1.799081 0.000000 21 C 5.223096 4.596284 1.523192 2.170497 2.174820 22 H 6.239270 5.569154 2.154212 2.240061 2.843080 23 H 5.532979 4.822998 2.218200 2.984772 2.350088 21 22 23 21 C 0.000000 22 H 1.126038 0.000000 23 H 1.119896 1.815007 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381515 1.334867 0.291903 2 6 0 1.166866 -1.351455 0.298512 3 6 0 0.792361 -0.654435 1.442015 4 6 0 0.868124 0.740670 1.406660 5 1 0 1.302798 2.428410 0.156988 6 1 0 0.934096 -2.425776 0.218969 7 1 0 0.283943 -1.162701 2.274944 8 1 0 0.395860 1.337702 2.202996 9 6 0 -0.230116 0.668541 -1.038832 10 1 0 0.258560 1.243890 -1.833381 11 6 0 -0.277380 -0.742227 -1.004043 12 1 0 0.054048 -1.383104 -1.820988 13 6 0 -1.406125 1.172441 -0.282609 14 6 0 -1.486569 -1.105242 -0.210186 15 8 0 -1.997806 -2.153985 0.145830 16 8 0 -1.848541 2.275309 -0.005604 17 8 0 -2.148838 0.069854 0.190116 18 6 0 2.466335 0.642901 -0.447900 19 1 0 3.427060 0.857173 0.099823 20 1 0 2.576771 1.093599 -1.467916 21 6 0 2.287085 -0.864940 -0.567890 22 1 0 3.222080 -1.356186 -0.177476 23 1 0 2.133679 -1.209158 -1.622474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661379 0.8753951 0.6613705 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 470.5264563811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999270 0.027422 0.002600 0.026453 Ang= 4.38 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) = -0.474938984543E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-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 0.029126490 0.001422042 -0.019021760 2 6 0.010903612 -0.018676682 -0.006708192 3 6 -0.008802377 0.011726507 -0.002031547 4 6 -0.039680896 -0.004946748 0.017303534 5 1 0.001041849 -0.001856058 -0.000478398 6 1 -0.000642057 -0.001043044 0.005071802 7 1 0.000082405 -0.000212658 0.000611333 8 1 -0.001057587 0.000097518 0.000213842 9 6 0.007674172 0.011683948 -0.001701005 10 1 -0.003753639 0.000900560 -0.002433905 11 6 -0.008233481 0.002200825 0.002968647 12 1 0.001482827 -0.004059648 0.001502397 13 6 0.002981900 -0.002103939 -0.000047564 14 6 -0.002001658 -0.001785892 -0.003851351 15 8 -0.000752940 -0.002103546 0.000943779 16 8 -0.000137106 0.000815653 -0.000671470 17 8 0.000250311 0.001814712 0.000826737 18 6 0.013687466 -0.002987448 -0.002206081 19 1 0.000346396 -0.000118889 0.000531177 20 1 0.001482791 -0.000709219 -0.000836465 21 6 -0.009778614 0.008352649 0.010027185 22 1 0.003365194 -0.001946274 -0.000034601 23 1 0.002414941 0.003535632 0.000021906 ------------------------------------------------------------------- Cartesian Forces: Max 0.039680896 RMS 0.008295553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042268640 RMS 0.005055097 Search for a saddle point. Step number 12 out of a maximum of 137 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 --- -0.29750 -0.00059 0.00583 0.01055 0.01146 Eigenvalues --- 0.01382 0.01486 0.01582 0.01706 0.02045 Eigenvalues --- 0.02277 0.02694 0.02743 0.03032 0.03454 Eigenvalues --- 0.03686 0.03740 0.04553 0.04715 0.04945 Eigenvalues --- 0.05949 0.06280 0.07466 0.07951 0.08470 Eigenvalues --- 0.09130 0.09909 0.10542 0.11118 0.11318 Eigenvalues --- 0.12125 0.14522 0.15215 0.16321 0.16920 Eigenvalues --- 0.18923 0.19466 0.21164 0.23227 0.24635 Eigenvalues --- 0.26938 0.27915 0.31524 0.33135 0.34924 Eigenvalues --- 0.35127 0.35907 0.36351 0.37030 0.38645 Eigenvalues --- 0.40505 0.40611 0.41006 0.42067 0.42474 Eigenvalues --- 0.46748 0.49169 0.49573 0.58913 0.68390 Eigenvalues --- 0.95558 0.97317 1.23211 Eigenvectors required to have negative eigenvalues: A41 R11 A16 R1 R4 1 -0.28754 0.27090 -0.26999 0.25928 0.22682 R13 R7 A34 A20 D36 1 -0.22204 -0.20724 -0.19510 -0.17625 0.16906 RFO step: Lambda0=1.771239856D-03 Lambda=-1.07467121D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.04449215 RMS(Int)= 0.00240048 Iteration 2 RMS(Cart)= 0.00284196 RMS(Int)= 0.00141584 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00141583 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00141583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57678 0.04227 0.00000 0.07896 0.07882 2.65560 R2 2.08747 -0.00090 0.00000 -0.00964 -0.00964 2.07784 R3 2.80480 0.00799 0.00000 0.00880 0.00909 2.81389 R4 2.62780 0.01452 0.00000 0.01718 0.01665 2.64445 R5 2.08271 0.00274 0.00000 0.00051 0.00051 2.08322 R6 2.82970 0.00183 0.00000 -0.03146 -0.03121 2.79849 R7 2.64110 -0.00243 0.00000 -0.00021 -0.00088 2.64022 R8 2.07921 0.00015 0.00000 -0.00065 -0.00065 2.07856 R9 2.08181 0.00079 0.00000 -0.00297 -0.00297 2.07885 R10 2.07107 -0.00507 0.00000 -0.01131 -0.01148 2.05959 R11 2.66827 0.00722 0.00000 -0.00945 -0.01001 2.65826 R12 2.80851 -0.00224 0.00000 -0.01641 -0.01658 2.79193 R13 4.44397 -0.00267 0.00000 0.11963 0.12012 4.56410 R14 2.05969 0.00834 0.00000 0.00824 0.00772 2.06741 R15 2.81825 0.00240 0.00000 0.00961 0.00990 2.82815 R16 3.96146 0.00345 0.00000 0.19928 0.19888 4.16034 R17 2.30576 0.00106 0.00000 0.00032 0.00032 2.30609 R18 2.66631 0.00116 0.00000 0.00562 0.00531 2.67162 R19 2.30513 0.00227 0.00000 0.00053 0.00053 2.30567 R20 2.65887 0.00123 0.00000 -0.00339 -0.00338 2.65549 R21 2.12869 0.00039 0.00000 0.00267 0.00267 2.13136 R22 2.11764 0.00252 0.00000 -0.00426 -0.00406 2.11357 R23 2.87842 0.00187 0.00000 0.00363 0.00501 2.88343 R24 2.12790 0.00062 0.00000 0.00154 0.00154 2.12944 R25 2.11630 -0.00351 0.00000 0.00497 0.00516 2.12146 A1 2.09949 0.00160 0.00000 0.01949 0.01705 2.11654 A2 2.07090 -0.00007 0.00000 0.01975 0.01777 2.08867 A3 2.04062 -0.00134 0.00000 0.00373 0.00153 2.04216 A4 2.08412 -0.00016 0.00000 0.00389 0.00241 2.08653 A5 2.11113 -0.00079 0.00000 -0.02821 -0.02920 2.08193 A6 2.01856 0.00009 0.00000 -0.00519 -0.00618 2.01238 A7 2.05437 -0.00017 0.00000 -0.00294 -0.00353 2.05084 A8 2.11229 -0.00042 0.00000 -0.00529 -0.00509 2.10720 A9 2.10055 0.00070 0.00000 0.00444 0.00467 2.10522 A10 2.06698 -0.00349 0.00000 -0.00240 -0.00272 2.06426 A11 2.11320 0.00260 0.00000 -0.00781 -0.00768 2.10552 A12 2.09376 0.00085 0.00000 0.01086 0.01111 2.10487 A13 2.16193 0.00293 0.00000 0.01452 0.00931 2.17124 A14 2.14566 -0.00216 0.00000 0.01939 0.01962 2.16529 A15 1.87521 -0.00102 0.00000 0.00868 0.00930 1.88451 A16 1.86850 -0.00425 0.00000 0.04867 0.04579 1.91429 A17 2.16378 -0.00236 0.00000 -0.07839 -0.08223 2.08156 A18 1.85819 0.00013 0.00000 -0.00328 -0.00419 1.85400 A19 2.09717 0.00127 0.00000 0.00237 -0.00236 2.09482 A20 1.75371 0.00352 0.00000 -0.04594 -0.05146 1.70224 A21 2.35872 -0.00061 0.00000 0.00685 0.00700 2.36572 A22 1.89869 0.00092 0.00000 -0.00207 -0.00240 1.89629 A23 2.02573 -0.00030 0.00000 -0.00486 -0.00472 2.02102 A24 2.35244 -0.00002 0.00000 -0.00632 -0.00656 2.34588 A25 1.90688 -0.00185 0.00000 -0.00359 -0.00324 1.90363 A26 2.02387 0.00188 0.00000 0.00993 0.00971 2.03358 A27 1.88552 0.00186 0.00000 0.00046 0.00022 1.88574 A28 1.86745 0.00484 0.00000 0.00805 0.00751 1.87496 A29 1.91582 0.00159 0.00000 0.05264 0.05209 1.96791 A30 1.99848 -0.00704 0.00000 -0.02582 -0.02619 1.97229 A31 1.85671 -0.00198 0.00000 -0.01670 -0.01715 1.83956 A32 1.90389 -0.00162 0.00000 -0.01360 -0.01312 1.89077 A33 1.91562 0.00445 0.00000 -0.00460 -0.00400 1.91162 A34 1.64087 0.00040 0.00000 -0.02801 -0.02849 1.61238 A35 1.94345 0.01092 0.00000 0.04913 0.04759 1.99103 A36 1.85337 -0.00201 0.00000 0.02776 0.02615 1.87952 A37 1.92039 -0.00599 0.00000 -0.03500 -0.03492 1.88547 A38 1.88266 0.00021 0.00000 0.01974 0.01867 1.90134 A39 1.97640 -0.00492 0.00000 -0.03949 -0.03853 1.93787 A40 1.88194 0.00183 0.00000 -0.01862 -0.01835 1.86358 A41 1.82407 -0.00748 0.00000 0.00676 0.00431 1.82838 D1 2.96309 -0.00095 0.00000 -0.04885 -0.04841 2.91468 D2 -0.03278 -0.00064 0.00000 -0.05495 -0.05496 -0.08775 D3 -0.58956 -0.00072 0.00000 0.06856 0.06979 -0.51977 D4 2.69776 -0.00041 0.00000 0.06246 0.06324 2.76099 D5 -1.41082 0.00086 0.00000 -0.06049 -0.05994 -1.47076 D6 2.86455 -0.00023 0.00000 -0.07178 -0.07124 2.79331 D7 0.70108 -0.00217 0.00000 -0.08824 -0.08732 0.61376 D8 1.33345 0.00175 0.00000 0.05653 0.05675 1.39021 D9 -0.67436 0.00066 0.00000 0.04524 0.04546 -0.62891 D10 -2.83783 -0.00128 0.00000 0.02878 0.02938 -2.80845 D11 -2.93183 -0.00224 0.00000 -0.01598 -0.01653 -2.94836 D12 0.01930 -0.00158 0.00000 -0.03785 -0.03792 -0.01862 D13 0.61822 0.00013 0.00000 0.06800 0.06742 0.68564 D14 -2.71384 0.00079 0.00000 0.04613 0.04604 -2.66780 D15 -0.45742 -0.00338 0.00000 -0.08278 -0.08364 -0.54105 D16 1.58750 0.00145 0.00000 -0.01694 -0.01601 1.57149 D17 -2.66354 -0.00054 0.00000 -0.04126 -0.04128 -2.70482 D18 3.07813 -0.00105 0.00000 -0.00407 -0.00534 3.07279 D19 -1.16014 0.00378 0.00000 0.06177 0.06229 -1.09785 D20 0.87201 0.00180 0.00000 0.03745 0.03702 0.90903 D21 -0.07119 -0.00022 0.00000 -0.06984 -0.06979 -0.14098 D22 2.92635 -0.00037 0.00000 -0.06540 -0.06485 2.86150 D23 -3.02365 -0.00075 0.00000 -0.04701 -0.04732 -3.07097 D24 -0.02611 -0.00090 0.00000 -0.04258 -0.04238 -0.06849 D25 -1.31849 0.00119 0.00000 0.12440 0.12793 -1.19055 D26 2.34881 0.00210 0.00000 0.01761 0.01888 2.36769 D27 -0.14077 0.00119 0.00000 -0.18621 -0.18363 -0.32440 D28 -2.69236 0.00211 0.00000 -0.06488 -0.06684 -2.75920 D29 2.54360 -0.00012 0.00000 -0.09080 -0.08662 2.45698 D30 -0.00799 0.00080 0.00000 0.03053 0.03017 0.02219 D31 -0.44741 0.00003 0.00000 0.07582 0.07613 -0.37127 D32 2.68380 0.00018 0.00000 0.06481 0.06572 2.74952 D33 -3.13702 -0.00031 0.00000 -0.01696 -0.01716 3.12901 D34 -0.00581 -0.00016 0.00000 -0.02797 -0.02757 -0.03338 D35 -0.19540 0.00847 0.00000 -0.08081 -0.08175 -0.27715 D36 1.30344 -0.00132 0.00000 0.16535 0.15973 1.46317 D37 -2.50318 -0.00295 0.00000 0.02142 0.02071 -2.48247 D38 -3.12424 -0.00100 0.00000 -0.00463 -0.00529 -3.12953 D39 0.01939 -0.00122 0.00000 -0.02362 -0.02329 -0.00390 D40 0.58023 0.00135 0.00000 0.14390 0.14512 0.72535 D41 -2.55933 0.00112 0.00000 0.12491 0.12713 -2.43221 D42 0.36135 0.00940 0.00000 -0.10986 -0.10872 0.25263 D43 0.01801 -0.00057 0.00000 0.01300 0.01259 0.03060 D44 -3.13174 -0.00046 0.00000 0.00443 0.00457 -3.12717 D45 -0.02311 0.00111 0.00000 0.00618 0.00625 -0.01686 D46 3.12009 0.00093 0.00000 -0.00880 -0.00810 3.11199 D47 -0.73482 0.01063 0.00000 0.04516 0.04384 -0.69097 D48 -2.74947 0.00523 0.00000 0.01857 0.01827 -2.73120 D49 1.47623 0.00593 0.00000 0.04646 0.04507 1.52130 D50 -0.17373 0.00160 0.00000 0.08429 0.08494 -0.08879 D51 -2.20077 -0.00211 0.00000 0.01199 0.01160 -2.18917 D52 2.00125 -0.00154 0.00000 0.04603 0.04527 2.04652 D53 1.91796 0.00199 0.00000 0.06771 0.06864 1.98660 D54 -0.10908 -0.00173 0.00000 -0.00458 -0.00470 -0.11378 D55 -2.19025 -0.00116 0.00000 0.02945 0.02897 -2.16128 D56 -2.33730 0.00119 0.00000 0.03729 0.03872 -2.29859 D57 1.91884 -0.00253 0.00000 -0.03500 -0.03462 1.88422 D58 -0.16232 -0.00196 0.00000 -0.00097 -0.00095 -0.16327 D59 0.49552 0.00770 0.00000 0.05194 0.05398 0.54950 D60 -1.69191 0.00166 0.00000 0.04410 0.04597 -1.64595 D61 2.50969 0.00316 0.00000 0.05606 0.05715 2.56684 Item Value Threshold Converged? Maximum Force 0.042269 0.000015 NO RMS Force 0.005055 0.000010 NO Maximum Displacement 0.202389 0.000060 NO RMS Displacement 0.044388 0.000040 NO Predicted change in Energy=-5.035762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.779863 6.395289 -1.589480 2 6 0 -4.360947 4.042830 -0.365645 3 6 0 -5.355247 5.027170 -0.392287 4 6 0 -5.082572 6.200741 -1.099667 5 1 0 -3.557906 7.183164 -2.323634 6 1 0 -4.600550 3.038345 0.020188 7 1 0 -6.376213 4.804289 -0.049074 8 1 0 -5.895091 6.887534 -1.379487 9 6 0 -4.002972 4.734562 -3.110682 10 1 0 -3.005026 5.037251 -3.427453 11 6 0 -4.280409 3.585576 -2.348028 12 1 0 -3.536175 2.785360 -2.296438 13 6 0 -5.247022 5.136281 -3.798975 14 6 0 -5.718765 3.255578 -2.597073 15 8 0 -6.477390 2.387905 -2.196709 16 8 0 -5.572491 6.037782 -4.554332 17 8 0 -6.260070 4.201901 -3.483707 18 6 0 -2.623027 5.802759 -0.862914 19 1 0 -2.340010 6.517949 -0.037994 20 1 0 -1.710552 5.711939 -1.503292 21 6 0 -2.942784 4.449020 -0.235743 22 1 0 -2.697076 4.487940 0.863307 23 1 0 -2.306915 3.638248 -0.681400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714681 0.000000 3 C 2.405589 1.399381 0.000000 4 C 1.405281 2.390839 1.397143 0.000000 5 H 1.099543 3.786858 3.407176 2.188117 0.000000 6 H 3.812300 1.102391 2.166824 3.389273 4.874437 7 H 3.412501 2.177461 1.099928 2.174243 4.333073 8 H 2.181878 3.387302 2.174155 1.100078 2.537961 9 C 2.263150 2.853396 3.050236 2.712822 2.610207 10 H 2.413045 3.493145 3.838734 3.329940 2.475689 11 C 2.953037 2.036028 2.656763 3.006818 3.669501 12 H 3.686565 2.447333 3.458399 3.935535 4.397942 13 C 2.935903 3.710595 3.410152 2.906266 3.036358 14 C 3.825227 2.728132 2.851624 3.364662 4.491103 15 O 4.868727 3.251292 3.388342 4.205561 5.615515 16 O 3.483056 4.795078 4.288490 3.493034 3.216592 17 O 3.814508 3.654351 3.325154 3.326486 4.187527 18 C 1.489046 2.522894 2.878899 2.502759 2.216578 19 H 2.120219 3.212126 3.382248 2.957941 2.673936 20 H 2.180928 3.332381 3.871311 3.431087 2.500036 21 C 2.514213 1.480895 2.485708 2.897168 3.494740 22 H 3.290376 2.115872 2.988840 3.532357 4.261673 23 H 3.255067 2.117176 3.362294 3.800736 4.102236 6 7 8 9 10 6 H 0.000000 7 H 2.505261 0.000000 8 H 4.295484 2.518211 0.000000 9 C 3.610623 3.874349 3.348498 0.000000 10 H 4.292732 4.778349 3.996272 1.089891 0.000000 11 C 2.451611 3.341084 3.801078 1.406691 2.213396 12 H 2.561962 4.146388 4.820074 2.163396 2.575331 13 C 4.405140 3.930273 3.056273 1.477425 2.274727 14 C 2.854408 3.053366 3.834671 2.322742 3.350861 15 O 2.976613 3.234422 4.610161 3.530565 4.537739 16 O 5.555855 4.739707 3.302391 2.499180 2.977045 17 O 4.047857 3.488992 3.431264 2.348907 3.360995 18 C 3.511759 3.968083 3.485684 2.845655 2.703477 19 H 4.149828 4.384938 3.817695 3.922668 3.758078 20 H 4.221515 4.970611 4.348301 2.965495 2.415215 21 C 2.191733 3.456804 3.996326 3.077468 3.246060 22 H 2.536808 3.803757 4.584264 4.190320 4.336727 23 H 2.472422 4.280032 4.890828 3.159102 3.159965 11 12 13 14 15 11 C 0.000000 12 H 1.094026 0.000000 13 C 2.333296 3.272834 0.000000 14 C 1.496592 2.252817 2.281261 0.000000 15 O 2.506798 2.969622 3.410958 1.220107 0.000000 16 O 3.542678 4.452294 1.220328 3.404837 4.438337 17 O 2.364038 3.291777 1.413762 1.405225 2.234765 18 C 3.141398 3.463167 3.993745 4.367955 5.319431 19 H 4.207162 4.523671 4.950222 5.348638 6.231791 20 H 3.440809 3.539329 4.255369 4.826576 5.852587 21 C 2.645095 2.714101 4.298658 3.834873 4.537292 22 H 3.692409 3.686036 5.353452 4.756422 5.297605 23 H 2.583622 2.201555 4.539560 3.931534 4.610030 16 17 18 19 20 16 O 0.000000 17 O 2.233710 0.000000 18 C 4.730871 4.760187 0.000000 19 H 5.574657 5.709981 1.127869 0.000000 20 H 4.932504 5.186557 1.118456 1.786888 0.000000 21 C 5.299976 4.649164 1.525843 2.164003 2.172566 22 H 6.326203 5.627902 2.171191 2.249617 2.841161 23 H 5.605476 4.878326 2.194991 2.950889 2.308972 21 22 23 21 C 0.000000 22 H 1.126853 0.000000 23 H 1.122627 1.805637 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.381662 1.371249 0.331320 2 6 0 1.227526 -1.337302 0.233927 3 6 0 0.835473 -0.703936 1.418583 4 6 0 0.832413 0.693131 1.432817 5 1 0 1.220599 2.449253 0.186541 6 1 0 1.070075 -2.422401 0.119751 7 1 0 0.356746 -1.273512 2.228672 8 1 0 0.296337 1.243958 2.219827 9 6 0 -0.300623 0.713089 -1.031981 10 1 0 0.203943 1.331193 -1.774425 11 6 0 -0.254609 -0.692575 -1.004221 12 1 0 0.043873 -1.235803 -1.905723 13 6 0 -1.484849 1.145796 -0.261814 14 6 0 -1.453941 -1.134973 -0.225969 15 8 0 -1.899577 -2.219053 0.112910 16 8 0 -1.984263 2.217859 0.038963 17 8 0 -2.174084 -0.002582 0.190854 18 6 0 2.484091 0.741758 -0.446916 19 1 0 3.450291 0.976784 0.085351 20 1 0 2.595098 1.178478 -1.470584 21 6 0 2.350094 -0.774615 -0.551104 22 1 0 3.300814 -1.252150 -0.179766 23 1 0 2.222194 -1.095324 -1.619317 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2660246 0.8564801 0.6493912 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 468.8030278637 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999741 -0.014363 -0.000693 -0.017652 Ang= -2.61 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) = -0.468945016268E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-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 -0.011053608 -0.013206037 -0.005680448 2 6 -0.002274978 -0.006886212 -0.005566032 3 6 -0.004908411 0.008732667 -0.008442858 4 6 0.011629950 0.001015953 0.002941920 5 1 -0.001038932 0.001878589 0.001452271 6 1 -0.001567760 -0.001448668 0.001404855 7 1 -0.000271213 0.000036839 -0.000092467 8 1 0.000495757 0.000588036 0.000868524 9 6 0.007525781 0.020873125 0.008812566 10 1 -0.000966941 0.001091586 -0.004816508 11 6 -0.004601430 -0.009498120 0.000257063 12 1 -0.000679005 -0.004644359 0.008635467 13 6 0.000343590 -0.001424884 -0.001090179 14 6 -0.000288143 -0.001152908 0.000056991 15 8 -0.000658430 -0.001133806 -0.000566832 16 8 -0.000157100 0.001230521 -0.000690322 17 8 -0.000593379 0.001262252 0.000796652 18 6 -0.003119962 -0.002208357 0.004524071 19 1 -0.000860550 0.000996142 -0.000456873 20 1 -0.001365895 0.000404385 -0.004583345 21 6 0.009560558 0.001159707 0.002684596 22 1 0.000879899 0.000354512 -0.000662977 23 1 0.003970203 0.001979037 0.000213867 ------------------------------------------------------------------- Cartesian Forces: Max 0.020873125 RMS 0.005020986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019039265 RMS 0.004065622 Search for a saddle point. Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29171 -0.00090 0.00573 0.01062 0.01140 Eigenvalues --- 0.01385 0.01540 0.01602 0.01721 0.02064 Eigenvalues --- 0.02287 0.02686 0.02735 0.03027 0.03452 Eigenvalues --- 0.03670 0.03776 0.04507 0.04716 0.05021 Eigenvalues --- 0.05937 0.06335 0.07581 0.07856 0.08508 Eigenvalues --- 0.08918 0.09858 0.10589 0.11046 0.11314 Eigenvalues --- 0.12021 0.14317 0.15249 0.16307 0.16846 Eigenvalues --- 0.18842 0.19389 0.20988 0.22944 0.24624 Eigenvalues --- 0.27365 0.28762 0.31506 0.33163 0.34934 Eigenvalues --- 0.35213 0.35895 0.36347 0.37071 0.38959 Eigenvalues --- 0.40450 0.40615 0.40988 0.42029 0.43228 Eigenvalues --- 0.47276 0.49476 0.49505 0.58964 0.68490 Eigenvalues --- 0.95557 0.97324 1.24470 Eigenvectors required to have negative eigenvalues: A41 R1 R11 A16 R4 1 0.28169 -0.27450 -0.27045 0.25675 -0.22904 R7 A34 A20 R13 D36 1 0.20792 0.20450 0.20027 0.20013 -0.18781 RFO step: Lambda0=2.379093272D-03 Lambda=-8.23341030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.07383403 RMS(Int)= 0.00551154 Iteration 2 RMS(Cart)= 0.00723944 RMS(Int)= 0.00197240 Iteration 3 RMS(Cart)= 0.00006072 RMS(Int)= 0.00197210 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00197210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65560 -0.01202 0.00000 0.02189 0.02186 2.67746 R2 2.07784 0.00017 0.00000 0.00285 0.00285 2.08068 R3 2.81389 0.00096 0.00000 0.00719 0.00762 2.82151 R4 2.64445 0.00661 0.00000 -0.01309 -0.01364 2.63081 R5 2.08322 0.00215 0.00000 -0.00128 -0.00128 2.08194 R6 2.79849 0.00976 0.00000 0.00526 0.00531 2.80379 R7 2.64022 -0.00602 0.00000 0.00041 -0.00020 2.64002 R8 2.07856 0.00022 0.00000 0.00138 0.00138 2.07994 R9 2.07885 -0.00022 0.00000 -0.00096 -0.00096 2.07789 R10 2.05959 -0.00185 0.00000 0.00405 0.00415 2.06374 R11 2.65826 0.01441 0.00000 0.00058 0.00045 2.65871 R12 2.79193 0.00037 0.00000 0.01799 0.01769 2.80962 R13 4.56410 -0.00776 0.00000 -0.15898 -0.15844 4.40565 R14 2.06741 0.00520 0.00000 -0.00803 -0.00864 2.05877 R15 2.82815 0.00143 0.00000 -0.01784 -0.01733 2.81082 R16 4.16034 -0.00272 0.00000 -0.16871 -0.16919 3.99115 R17 2.30609 0.00138 0.00000 -0.00027 -0.00027 2.30582 R18 2.67162 0.00066 0.00000 -0.00464 -0.00518 2.66645 R19 2.30567 0.00103 0.00000 0.00047 0.00047 2.30614 R20 2.65549 0.00125 0.00000 0.00774 0.00772 2.66321 R21 2.13136 0.00008 0.00000 -0.00358 -0.00358 2.12778 R22 2.11357 0.00000 0.00000 0.00147 0.00150 2.11507 R23 2.88343 -0.00048 0.00000 -0.00528 -0.00418 2.87925 R24 2.12944 -0.00044 0.00000 -0.00010 -0.00010 2.12934 R25 2.12146 -0.00335 0.00000 -0.00586 -0.00566 2.11579 A1 2.11654 -0.00265 0.00000 -0.01336 -0.01562 2.10092 A2 2.08867 0.00218 0.00000 -0.01182 -0.01373 2.07493 A3 2.04216 -0.00023 0.00000 -0.00454 -0.00682 2.03533 A4 2.08653 -0.00001 0.00000 0.01473 0.01194 2.09847 A5 2.08193 -0.00210 0.00000 0.03426 0.03172 2.11365 A6 2.01238 0.00225 0.00000 0.00743 0.00456 2.01693 A7 2.05084 0.00060 0.00000 0.01332 0.01226 2.06310 A8 2.10720 0.00001 0.00000 -0.00360 -0.00323 2.10397 A9 2.10522 -0.00031 0.00000 -0.00578 -0.00533 2.09989 A10 2.06426 0.00216 0.00000 -0.00946 -0.00998 2.05428 A11 2.10552 -0.00135 0.00000 0.00379 0.00400 2.10952 A12 2.10487 -0.00085 0.00000 0.00330 0.00347 2.10834 A13 2.17124 0.00412 0.00000 0.00673 -0.00134 2.16990 A14 2.16529 -0.00335 0.00000 -0.03536 -0.03517 2.13011 A15 1.88451 -0.00177 0.00000 -0.01272 -0.01164 1.87288 A16 1.91429 -0.00881 0.00000 -0.03646 -0.03942 1.87487 A17 2.08156 0.00361 0.00000 0.06509 0.05485 2.13641 A18 1.85400 -0.00184 0.00000 0.01387 0.01248 1.86648 A19 2.09482 -0.00081 0.00000 0.04481 0.04038 2.13519 A20 1.70224 -0.00472 0.00000 0.11410 0.10570 1.80794 A21 2.36572 -0.00077 0.00000 -0.00774 -0.00756 2.35815 A22 1.89629 0.00090 0.00000 0.00163 0.00117 1.89746 A23 2.02102 -0.00013 0.00000 0.00638 0.00656 2.02757 A24 2.34588 0.00022 0.00000 0.00766 0.00714 2.35302 A25 1.90363 0.00038 0.00000 -0.00255 -0.00187 1.90176 A26 2.03358 -0.00061 0.00000 -0.00474 -0.00526 2.02832 A27 1.88574 0.00235 0.00000 0.00070 0.00043 1.88617 A28 1.87496 0.00190 0.00000 0.00515 0.00510 1.88006 A29 1.96791 -0.00569 0.00000 -0.03244 -0.03362 1.93430 A30 1.97229 0.00162 0.00000 -0.00365 -0.00467 1.96762 A31 1.83956 0.00072 0.00000 0.02098 0.02083 1.86039 A32 1.89077 -0.00268 0.00000 0.01125 0.01178 1.90255 A33 1.91162 0.00404 0.00000 0.00235 0.00361 1.91523 A34 1.61238 -0.01585 0.00000 0.05491 0.05314 1.66552 A35 1.99103 -0.00407 0.00000 0.00016 -0.00125 1.98978 A36 1.87952 0.00534 0.00000 -0.01582 -0.01569 1.86382 A37 1.88547 -0.00395 0.00000 0.00113 0.00026 1.88573 A38 1.90134 -0.00252 0.00000 -0.00238 -0.00153 1.89981 A39 1.93787 0.00582 0.00000 0.00155 0.00306 1.94092 A40 1.86358 -0.00039 0.00000 0.01603 0.01570 1.87928 A41 1.82838 -0.01904 0.00000 0.01902 0.01550 1.84387 D1 2.91468 0.00059 0.00000 0.04749 0.04734 2.96202 D2 -0.08775 0.00098 0.00000 0.06637 0.06606 -0.02168 D3 -0.51977 -0.00224 0.00000 -0.07184 -0.07161 -0.59137 D4 2.76099 -0.00185 0.00000 -0.05296 -0.05289 2.70811 D5 -1.47076 0.00238 0.00000 0.05449 0.05447 -1.41629 D6 2.79331 0.00346 0.00000 0.04365 0.04464 2.83795 D7 0.61376 0.00129 0.00000 0.06969 0.06969 0.68345 D8 1.39021 -0.00075 0.00000 -0.06125 -0.06147 1.32874 D9 -0.62891 0.00033 0.00000 -0.07208 -0.07130 -0.70021 D10 -2.80845 -0.00185 0.00000 -0.04605 -0.04626 -2.85471 D11 -2.94836 -0.00101 0.00000 0.02552 0.02589 -2.92247 D12 -0.01862 0.00046 0.00000 0.04554 0.04579 0.02717 D13 0.68564 -0.00196 0.00000 -0.10314 -0.10362 0.58202 D14 -2.66780 -0.00048 0.00000 -0.08312 -0.08371 -2.75152 D15 -0.54105 0.00206 0.00000 0.10032 0.10057 -0.44048 D16 1.57149 0.00006 0.00000 0.08612 0.08684 1.65833 D17 -2.70482 0.00033 0.00000 0.09734 0.09728 -2.60754 D18 3.07279 0.00170 0.00000 -0.02465 -0.02478 3.04801 D19 -1.09785 -0.00029 0.00000 -0.03886 -0.03852 -1.13637 D20 0.90903 -0.00003 0.00000 -0.02763 -0.02808 0.88095 D21 -0.14098 0.00182 0.00000 0.08960 0.08922 -0.05176 D22 2.86150 0.00139 0.00000 0.07077 0.07056 2.93206 D23 -3.07097 0.00031 0.00000 0.06933 0.06910 -3.00187 D24 -0.06849 -0.00012 0.00000 0.05050 0.05044 -0.01805 D25 -1.19055 -0.00480 0.00000 -0.16896 -0.16479 -1.35534 D26 2.36769 -0.00118 0.00000 -0.03303 -0.03132 2.33637 D27 -0.32440 0.00355 0.00000 0.26515 0.26734 -0.05706 D28 -2.75920 0.00305 0.00000 0.10524 0.10445 -2.65475 D29 2.45698 -0.00017 0.00000 0.14201 0.14489 2.60187 D30 0.02219 -0.00066 0.00000 -0.01789 -0.01800 0.00418 D31 -0.37127 -0.00121 0.00000 -0.10417 -0.10334 -0.47462 D32 2.74952 -0.00095 0.00000 -0.08598 -0.08461 2.66492 D33 3.12901 0.00058 0.00000 0.00770 0.00722 3.13622 D34 -0.03338 0.00085 0.00000 0.02589 0.02595 -0.00743 D35 -0.27715 0.00359 0.00000 0.10465 0.10107 -0.17608 D36 1.46317 -0.00062 0.00000 -0.22961 -0.23580 1.22737 D37 -2.48247 -0.00009 0.00000 -0.05794 -0.05773 -2.54020 D38 -3.12953 0.00057 0.00000 -0.02663 -0.02714 3.12651 D39 -0.00390 0.00027 0.00000 0.00411 0.00429 0.00039 D40 0.72535 -0.00208 0.00000 -0.19779 -0.19699 0.52836 D41 -2.43221 -0.00239 0.00000 -0.16705 -0.16555 -2.59776 D42 0.25263 -0.00230 0.00000 0.15339 0.15712 0.40975 D43 0.03060 -0.00058 0.00000 -0.02280 -0.02295 0.00765 D44 -3.12717 -0.00039 0.00000 -0.00883 -0.00839 -3.13556 D45 -0.01686 0.00025 0.00000 0.01175 0.01180 -0.00506 D46 3.11199 0.00001 0.00000 0.03642 0.03678 -3.13442 D47 -0.69097 0.00778 0.00000 0.00362 0.00149 -0.68949 D48 -2.73120 0.00803 0.00000 0.00155 0.00064 -2.73056 D49 1.52130 0.00881 0.00000 -0.02387 -0.02643 1.49487 D50 -0.08879 0.00093 0.00000 -0.08396 -0.08353 -0.17232 D51 -2.18917 -0.00141 0.00000 -0.06214 -0.06166 -2.25083 D52 2.04652 -0.00280 0.00000 -0.08116 -0.08175 1.96477 D53 1.98660 0.00250 0.00000 -0.07226 -0.07214 1.91445 D54 -0.11378 0.00016 0.00000 -0.05043 -0.05027 -0.16405 D55 -2.16128 -0.00123 0.00000 -0.06945 -0.07036 -2.23164 D56 -2.29859 0.00403 0.00000 -0.04010 -0.03879 -2.33737 D57 1.88422 0.00169 0.00000 -0.01828 -0.01692 1.86731 D58 -0.16327 0.00031 0.00000 -0.03730 -0.03700 -0.20028 D59 0.54950 -0.00861 0.00000 -0.01865 -0.01609 0.53341 D60 -1.64595 -0.00460 0.00000 -0.02071 -0.01677 -1.66272 D61 2.56684 -0.00454 0.00000 -0.02835 -0.02627 2.54057 Item Value Threshold Converged? Maximum Force 0.019039 0.000015 NO RMS Force 0.004066 0.000010 NO Maximum Displacement 0.290916 0.000060 NO RMS Displacement 0.074219 0.000040 NO Predicted change in Energy=-4.845551D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826671 6.339713 -1.630087 2 6 0 -4.338707 4.056679 -0.253612 3 6 0 -5.353781 5.006347 -0.330252 4 6 0 -5.114288 6.171168 -1.063430 5 1 0 -3.637662 7.149484 -2.351791 6 1 0 -4.551594 3.047080 0.132609 7 1 0 -6.370615 4.767589 0.016861 8 1 0 -5.936674 6.855161 -1.318167 9 6 0 -3.974368 4.729258 -3.073319 10 1 0 -2.965272 4.963686 -3.418886 11 6 0 -4.319803 3.563319 -2.365708 12 1 0 -3.599464 2.773936 -2.153828 13 6 0 -5.184810 5.171710 -3.814668 14 6 0 -5.746779 3.276885 -2.672496 15 8 0 -6.537558 2.404899 -2.350655 16 8 0 -5.449990 6.099144 -4.561932 17 8 0 -6.233395 4.264858 -3.551851 18 6 0 -2.640384 5.807412 -0.896153 19 1 0 -2.365267 6.555648 -0.100998 20 1 0 -1.755710 5.724410 -1.576727 21 6 0 -2.911065 4.460362 -0.237637 22 1 0 -2.600343 4.514934 0.844099 23 1 0 -2.314873 3.645730 -0.721890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714610 0.000000 3 C 2.408215 1.392163 0.000000 4 C 1.416850 2.393406 1.397037 0.000000 5 H 1.101050 3.802534 3.409504 2.190297 0.000000 6 H 3.804477 1.101716 2.167135 3.392206 4.882339 7 H 3.414039 2.169608 1.100657 2.171502 4.330470 8 H 2.194331 3.393859 2.175742 1.099571 2.537806 9 C 2.167556 2.921618 3.082851 2.723633 2.547836 10 H 2.415629 3.567625 3.904671 3.409466 2.523591 11 C 2.914221 2.169034 2.700837 3.021260 3.650492 12 H 3.611190 2.408886 3.374421 3.876190 4.380190 13 C 2.825096 3.826265 3.492427 2.928003 2.906073 14 C 3.762226 2.905468 2.937957 3.371351 4.421340 15 O 4.832275 3.458455 3.500126 4.226988 5.560619 16 O 3.359874 4.895736 4.371564 3.515310 3.045073 17 O 3.713559 3.809404 3.420851 3.328462 4.061901 18 C 1.493078 2.522346 2.885216 2.506093 2.216890 19 H 2.126134 3.187884 3.374034 2.937893 2.652867 20 H 2.161093 3.347212 3.874974 3.426822 2.484613 21 C 2.511815 1.483703 2.504703 2.909120 3.496995 22 H 3.309878 2.106389 3.033481 3.563944 4.269731 23 H 3.219922 2.117561 3.352554 3.785658 4.084438 6 7 8 9 10 6 H 0.000000 7 H 2.506469 0.000000 8 H 4.304031 2.515664 0.000000 9 C 3.666182 3.910586 3.383883 0.000000 10 H 4.336233 4.841403 4.101211 1.092085 0.000000 11 C 2.561604 3.366412 3.814163 1.406930 2.214717 12 H 2.491778 4.045470 4.776744 2.193011 2.607216 13 C 4.527252 4.031137 3.103518 1.486785 2.264126 14 C 3.057759 3.137516 3.830708 2.326260 3.337541 15 O 3.243925 3.348925 4.607811 3.534802 4.522139 16 O 5.671061 4.856535 3.366071 2.504000 2.961358 17 O 4.229265 3.606560 3.433228 2.355390 3.344648 18 C 3.511483 3.978625 3.484451 2.771639 2.679852 19 H 4.140610 4.387922 3.784991 3.841823 3.728637 20 H 4.231654 4.975176 4.338883 2.855269 2.331371 21 C 2.196766 3.482477 4.007108 3.040397 3.221277 22 H 2.543264 3.868218 4.613368 4.156927 4.302045 23 H 2.468091 4.272396 4.875801 3.075252 3.071452 11 12 13 14 15 11 C 0.000000 12 H 1.089453 0.000000 13 C 2.331233 3.319794 0.000000 14 C 1.487422 2.265599 2.282702 0.000000 15 O 2.502119 2.967714 3.410060 1.220358 0.000000 16 O 3.539934 4.503379 1.220187 3.409281 4.440720 17 O 2.358162 3.333903 1.411023 1.409308 2.234913 18 C 3.164806 3.421046 3.923767 4.382768 5.374071 19 H 4.231212 4.476461 4.863790 5.366331 6.300610 20 H 3.444906 3.526722 4.131898 4.808297 5.872324 21 C 2.705165 2.643807 4.297800 3.920514 4.673459 22 H 3.763638 3.607892 5.367954 4.878449 5.491844 23 H 2.593969 2.112024 4.486694 3.964706 4.692932 16 17 18 19 20 16 O 0.000000 17 O 2.235753 0.000000 18 C 4.627842 4.726725 0.000000 19 H 5.442779 5.667320 1.125975 0.000000 20 H 4.764407 5.106963 1.119248 1.800081 0.000000 21 C 5.275535 4.696819 1.523633 2.169514 2.173896 22 H 6.313111 5.708413 2.168082 2.261191 2.834896 23 H 5.531195 4.873070 2.192987 2.975847 2.316100 21 22 23 21 C 0.000000 22 H 1.126800 0.000000 23 H 1.119630 1.813650 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282359 1.344687 0.343705 2 6 0 1.366529 -1.366403 0.234085 3 6 0 0.915718 -0.781189 1.414090 4 6 0 0.836488 0.612408 1.471726 5 1 0 1.086984 2.425681 0.268939 6 1 0 1.250141 -2.449977 0.072530 7 1 0 0.462896 -1.396625 2.206326 8 1 0 0.308556 1.112684 2.296388 9 6 0 -0.283023 0.699492 -1.009663 10 1 0 0.164899 1.308710 -1.797615 11 6 0 -0.289779 -0.707399 -1.001661 12 1 0 0.114846 -1.297903 -1.822935 13 6 0 -1.474272 1.151914 -0.243653 14 6 0 -1.491310 -1.130704 -0.233833 15 8 0 -1.984540 -2.205296 0.068241 16 8 0 -1.945092 2.235245 0.062253 17 8 0 -2.182800 0.016675 0.203790 18 6 0 2.429492 0.815645 -0.452211 19 1 0 3.378331 1.101834 0.082224 20 1 0 2.471700 1.300440 -1.460134 21 6 0 2.387051 -0.699071 -0.611242 22 1 0 3.386510 -1.124721 -0.311940 23 1 0 2.199051 -0.989393 -1.676108 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580295 0.8455808 0.6439523 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 467.7000289980 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.011267 -0.003643 -0.003052 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494753769444E-01 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018774209 -0.005014852 0.007594516 2 6 -0.005139635 -0.002642414 -0.003971185 3 6 -0.000914661 0.003019285 -0.004410863 4 6 0.021708965 0.001710500 -0.006188178 5 1 -0.001048976 0.000262157 0.000653184 6 1 -0.001191280 -0.000381999 0.000926461 7 1 -0.000024205 0.000309171 0.000390535 8 1 0.000888324 0.000019578 -0.000075852 9 6 0.001523667 0.006961408 0.002725493 10 1 -0.000202569 0.002416928 -0.001295126 11 6 0.001580379 -0.001165134 -0.001094084 12 1 -0.001787551 -0.005569347 0.002941626 13 6 -0.000708419 -0.001028929 0.000981845 14 6 0.000016379 -0.000971720 0.000671425 15 8 -0.000279483 0.000065547 0.000029413 16 8 0.000108239 0.000123761 -0.000471790 17 8 0.000281420 0.000956187 0.000455843 18 6 -0.004623945 -0.002569811 -0.001270067 19 1 -0.000355574 0.000382549 -0.000421190 20 1 0.000430998 0.000152191 -0.001713968 21 6 0.001156017 0.002428132 0.004044723 22 1 0.002161713 -0.000368303 -0.000775122 23 1 0.005194405 0.000905115 0.000272362 ------------------------------------------------------------------- Cartesian Forces: Max 0.021708965 RMS 0.004240333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023056885 RMS 0.002986282 Search for a saddle point. Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.29049 0.00566 0.00713 0.00976 0.01080 Eigenvalues --- 0.01193 0.01468 0.01611 0.01653 0.01905 Eigenvalues --- 0.02280 0.02720 0.02749 0.02981 0.03337 Eigenvalues --- 0.03727 0.03796 0.04549 0.04721 0.04964 Eigenvalues --- 0.06037 0.06355 0.07525 0.07925 0.08659 Eigenvalues --- 0.09359 0.09896 0.10658 0.11134 0.11320 Eigenvalues --- 0.12145 0.14564 0.15236 0.16322 0.16954 Eigenvalues --- 0.18947 0.19568 0.21319 0.23351 0.24838 Eigenvalues --- 0.27433 0.30461 0.31681 0.33144 0.34953 Eigenvalues --- 0.35336 0.35919 0.36354 0.37386 0.39588 Eigenvalues --- 0.40553 0.40634 0.41039 0.42126 0.44262 Eigenvalues --- 0.48296 0.49641 0.51421 0.59137 0.68836 Eigenvalues --- 0.95562 0.97334 1.25100 Eigenvectors required to have negative eigenvalues: A41 R1 A16 R11 R4 1 -0.28889 0.27067 -0.26905 0.26574 0.22881 R7 R13 A34 D36 A20 1 -0.20606 -0.20503 -0.19457 0.19057 -0.18858 RFO step: Lambda0=2.115585463D-04 Lambda=-4.72292616D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04329583 RMS(Int)= 0.00162738 Iteration 2 RMS(Cart)= 0.00346610 RMS(Int)= 0.00067206 Iteration 3 RMS(Cart)= 0.00000836 RMS(Int)= 0.00067205 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67746 -0.02306 0.00000 -0.07209 -0.07219 2.60527 R2 2.08068 -0.00042 0.00000 0.00279 0.00279 2.08347 R3 2.82151 -0.00161 0.00000 -0.00367 -0.00403 2.81748 R4 2.63081 0.00076 0.00000 0.00406 0.00419 2.63500 R5 2.08194 0.00091 0.00000 -0.00005 -0.00005 2.08189 R6 2.80379 0.00628 0.00000 0.01119 0.01149 2.81528 R7 2.64002 -0.00243 0.00000 0.00316 0.00321 2.64323 R8 2.07994 0.00008 0.00000 0.00013 0.00013 2.08007 R9 2.07789 -0.00063 0.00000 0.00275 0.00275 2.08064 R10 2.06374 0.00002 0.00000 0.00832 0.00844 2.07218 R11 2.65871 0.00569 0.00000 0.01581 0.01575 2.67446 R12 2.80962 -0.00019 0.00000 0.00719 0.00724 2.81686 R13 4.40565 -0.00364 0.00000 -0.01871 -0.01834 4.38731 R14 2.05877 0.00259 0.00000 0.00147 0.00124 2.06001 R15 2.81082 0.00030 0.00000 0.00391 0.00388 2.81470 R16 3.99115 -0.00074 0.00000 0.02716 0.02681 4.01796 R17 2.30582 0.00036 0.00000 0.00145 0.00145 2.30727 R18 2.66645 -0.00078 0.00000 -0.00681 -0.00681 2.65964 R19 2.30614 0.00014 0.00000 -0.00007 -0.00007 2.30607 R20 2.66321 -0.00005 0.00000 -0.00067 -0.00072 2.66248 R21 2.12778 -0.00013 0.00000 0.00048 0.00048 2.12826 R22 2.11507 0.00033 0.00000 -0.00132 -0.00134 2.11373 R23 2.87925 -0.00032 0.00000 -0.00561 -0.00554 2.87371 R24 2.12934 -0.00017 0.00000 -0.00206 -0.00206 2.12728 R25 2.11579 0.00151 0.00000 0.01309 0.01311 2.12890 A1 2.10092 -0.00218 0.00000 -0.00069 -0.00057 2.10035 A2 2.07493 0.00176 0.00000 0.00868 0.00829 2.08322 A3 2.03533 0.00005 0.00000 -0.00302 -0.00285 2.03249 A4 2.09847 0.00066 0.00000 0.00715 0.00712 2.10559 A5 2.11365 -0.00314 0.00000 -0.03043 -0.03009 2.08356 A6 2.01693 0.00249 0.00000 0.01886 0.01846 2.03539 A7 2.06310 0.00038 0.00000 0.00225 0.00227 2.06538 A8 2.10397 0.00000 0.00000 0.00090 0.00093 2.10490 A9 2.09989 -0.00027 0.00000 -0.00131 -0.00144 2.09844 A10 2.05428 0.00346 0.00000 0.02148 0.02128 2.07556 A11 2.10952 -0.00233 0.00000 -0.01031 -0.01031 2.09921 A12 2.10834 -0.00112 0.00000 -0.01327 -0.01318 2.09516 A13 2.16990 0.00109 0.00000 0.04102 0.04048 2.21038 A14 2.13011 -0.00060 0.00000 -0.04154 -0.04080 2.08931 A15 1.87288 -0.00093 0.00000 -0.01032 -0.01040 1.86248 A16 1.87487 -0.00475 0.00000 -0.04845 -0.04927 1.82560 A17 2.13641 0.00405 0.00000 0.07052 0.07101 2.20742 A18 1.86648 -0.00100 0.00000 -0.00005 0.00002 1.86651 A19 2.13519 -0.00234 0.00000 -0.04642 -0.04786 2.08733 A20 1.80794 -0.00578 0.00000 -0.03088 -0.03075 1.77719 A21 2.35815 -0.00050 0.00000 -0.00809 -0.00811 2.35004 A22 1.89746 0.00076 0.00000 0.00937 0.00940 1.90686 A23 2.02757 -0.00027 0.00000 -0.00127 -0.00129 2.02628 A24 2.35302 0.00004 0.00000 -0.00089 -0.00085 2.35217 A25 1.90176 0.00040 0.00000 0.00283 0.00276 1.90452 A26 2.02832 -0.00043 0.00000 -0.00195 -0.00193 2.02639 A27 1.88617 0.00076 0.00000 -0.00172 -0.00180 1.88437 A28 1.88006 -0.00039 0.00000 -0.02242 -0.02257 1.85749 A29 1.93430 -0.00290 0.00000 0.00935 0.00924 1.94354 A30 1.96762 0.00245 0.00000 -0.00066 -0.00062 1.96701 A31 1.86039 0.00027 0.00000 0.01664 0.01701 1.87740 A32 1.90255 -0.00152 0.00000 -0.00228 -0.00251 1.90003 A33 1.91523 0.00193 0.00000 -0.00019 -0.00029 1.91494 A34 1.66552 -0.00828 0.00000 0.00950 0.00811 1.67363 A35 1.98978 -0.00452 0.00000 0.01662 0.01535 2.00513 A36 1.86382 0.00452 0.00000 0.08505 0.08375 1.94757 A37 1.88573 0.00030 0.00000 0.00442 0.00531 1.89104 A38 1.89981 -0.00120 0.00000 0.02016 0.01581 1.91562 A39 1.94092 0.00254 0.00000 -0.05102 -0.05138 1.88954 A40 1.87928 -0.00146 0.00000 -0.07593 -0.07650 1.80278 A41 1.84387 -0.00830 0.00000 -0.00043 0.00109 1.84496 D1 2.96202 0.00024 0.00000 -0.00594 -0.00596 2.95606 D2 -0.02168 0.00022 0.00000 0.01010 0.01027 -0.01141 D3 -0.59137 -0.00075 0.00000 0.00692 0.00697 -0.58441 D4 2.70811 -0.00076 0.00000 0.02295 0.02320 2.73131 D5 -1.41629 0.00112 0.00000 -0.02739 -0.02736 -1.44365 D6 2.83795 0.00260 0.00000 -0.03940 -0.03951 2.79845 D7 0.68345 0.00046 0.00000 -0.04571 -0.04569 0.63776 D8 1.32874 -0.00037 0.00000 -0.01460 -0.01453 1.31421 D9 -0.70021 0.00111 0.00000 -0.02662 -0.02667 -0.72688 D10 -2.85471 -0.00102 0.00000 -0.03293 -0.03285 -2.88756 D11 -2.92247 -0.00020 0.00000 -0.02463 -0.02410 -2.94657 D12 0.02717 0.00042 0.00000 -0.01400 -0.01363 0.01355 D13 0.58202 -0.00077 0.00000 -0.01425 -0.01371 0.56831 D14 -2.75152 -0.00015 0.00000 -0.00362 -0.00324 -2.75475 D15 -0.44048 0.00142 0.00000 -0.02099 -0.02161 -0.46210 D16 1.65833 0.00030 0.00000 0.07321 0.07438 1.73270 D17 -2.60754 0.00104 0.00000 0.03027 0.03037 -2.57718 D18 3.04801 0.00117 0.00000 -0.00935 -0.00991 3.03810 D19 -1.13637 0.00005 0.00000 0.08484 0.08608 -1.05029 D20 0.88095 0.00079 0.00000 0.04190 0.04207 0.92302 D21 -0.05176 0.00039 0.00000 0.01342 0.01373 -0.03803 D22 2.93206 0.00029 0.00000 -0.00233 -0.00220 2.92986 D23 -3.00187 -0.00025 0.00000 0.00256 0.00303 -2.99884 D24 -0.01805 -0.00035 0.00000 -0.01318 -0.01290 -0.03095 D25 -1.35534 -0.00228 0.00000 0.04348 0.04303 -1.31231 D26 2.33637 -0.00097 0.00000 0.07226 0.07174 2.40811 D27 -0.05706 0.00089 0.00000 0.05792 0.05880 0.00174 D28 -2.65475 0.00074 0.00000 0.03631 0.03597 -2.61878 D29 2.60187 -0.00027 0.00000 0.02139 0.02237 2.62424 D30 0.00418 -0.00042 0.00000 -0.00022 -0.00045 0.00373 D31 -0.47462 -0.00010 0.00000 -0.00362 -0.00287 -0.47749 D32 2.66492 -0.00016 0.00000 0.00120 0.00259 2.66751 D33 3.13622 0.00045 0.00000 0.00435 0.00393 3.14015 D34 -0.00743 0.00040 0.00000 0.00916 0.00939 0.00196 D35 -0.17608 -0.00160 0.00000 -0.12341 -0.12266 -0.29874 D36 1.22737 0.00137 0.00000 -0.03455 -0.03524 1.19213 D37 -2.54020 0.00240 0.00000 0.01252 0.01117 -2.52903 D38 3.12651 0.00113 0.00000 -0.00951 -0.00999 3.11652 D39 0.00039 0.00031 0.00000 -0.00887 -0.00866 -0.00827 D40 0.52836 -0.00147 0.00000 -0.07589 -0.07504 0.45333 D41 -2.59776 -0.00229 0.00000 -0.07525 -0.07371 -2.67146 D42 0.40975 -0.00320 0.00000 0.05965 0.05963 0.46939 D43 0.00765 -0.00019 0.00000 -0.01468 -0.01480 -0.00716 D44 -3.13556 -0.00024 0.00000 -0.01091 -0.01049 3.13713 D45 -0.00506 -0.00006 0.00000 0.01463 0.01455 0.00949 D46 -3.13442 -0.00072 0.00000 0.01513 0.01560 -3.11882 D47 -0.68949 0.00168 0.00000 0.06686 0.06737 -0.62212 D48 -2.73056 0.00351 0.00000 0.07905 0.07951 -2.65105 D49 1.49487 0.00415 0.00000 0.07248 0.07295 1.56782 D50 -0.17232 0.00156 0.00000 0.05483 0.05523 -0.11709 D51 -2.25083 -0.00045 0.00000 -0.07767 -0.07752 -2.32835 D52 1.96477 0.00057 0.00000 0.03352 0.03404 1.99881 D53 1.91445 0.00159 0.00000 0.02471 0.02499 1.93944 D54 -0.16405 -0.00041 0.00000 -0.10779 -0.10776 -0.27182 D55 -2.23164 0.00061 0.00000 0.00339 0.00379 -2.22784 D56 -2.33737 0.00213 0.00000 0.04330 0.04387 -2.29351 D57 1.86731 0.00013 0.00000 -0.08920 -0.08889 1.77842 D58 -0.20028 0.00115 0.00000 0.02199 0.02267 -0.17761 D59 0.53341 -0.00676 0.00000 -0.02825 -0.02727 0.50613 D60 -1.66272 -0.00297 0.00000 -0.01774 -0.01616 -1.67887 D61 2.54057 -0.00208 0.00000 0.03457 0.03320 2.57377 Item Value Threshold Converged? Maximum Force 0.023057 0.000015 NO RMS Force 0.002986 0.000010 NO Maximum Displacement 0.163960 0.000060 NO RMS Displacement 0.042875 0.000040 NO Predicted change in Energy=-2.629556D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.821599 6.335296 -1.631026 2 6 0 -4.370967 4.047010 -0.251617 3 6 0 -5.365602 5.017618 -0.365309 4 6 0 -5.081627 6.177027 -1.094410 5 1 0 -3.620601 7.145846 -2.350867 6 1 0 -4.604275 3.048461 0.151099 7 1 0 -6.396087 4.804446 -0.042418 8 1 0 -5.894096 6.865958 -1.372840 9 6 0 -3.972344 4.759872 -3.056543 10 1 0 -2.992194 5.050450 -3.453148 11 6 0 -4.285145 3.561122 -2.372348 12 1 0 -3.595631 2.750064 -2.137628 13 6 0 -5.212095 5.183723 -3.767389 14 6 0 -5.711445 3.251308 -2.669378 15 8 0 -6.475740 2.349038 -2.367815 16 8 0 -5.508693 6.122397 -4.489640 17 8 0 -6.237248 4.255460 -3.506206 18 6 0 -2.642359 5.787091 -0.901793 19 1 0 -2.366239 6.551708 -0.122367 20 1 0 -1.762918 5.665873 -1.582247 21 6 0 -2.941984 4.466237 -0.210338 22 1 0 -2.547772 4.490551 0.843807 23 1 0 -2.322413 3.662855 -0.700096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.727788 0.000000 3 C 2.392126 1.394383 0.000000 4 C 1.378650 2.398397 1.398736 0.000000 5 H 1.102525 3.817418 3.393645 2.156824 0.000000 6 H 3.819927 1.101687 2.173448 3.401042 4.900614 7 H 3.390453 2.172230 1.100727 2.172205 4.302838 8 H 2.154879 3.394632 2.170435 1.101025 2.490714 9 C 2.129973 2.921418 3.041438 2.662480 2.512881 10 H 2.378838 3.627355 3.894727 3.346423 2.449612 11 C 2.908690 2.177373 2.704991 3.018355 3.645864 12 H 3.627892 2.416662 3.378715 3.878216 4.401022 13 C 2.797078 3.789494 3.409590 2.854556 2.896431 14 C 3.763067 2.876733 2.923729 3.381868 4.431761 15 O 4.845367 3.433872 3.516214 4.268327 5.582247 16 O 3.326152 4.854121 4.272133 3.422419 3.030955 17 O 3.698294 3.757500 3.347519 3.293120 4.066446 18 C 1.490945 2.537458 2.880270 2.477736 2.214269 19 H 2.107359 3.210787 3.377667 2.908364 2.625383 20 H 2.165334 3.345626 3.857526 3.393094 2.496414 21 C 2.507082 1.489782 2.490374 2.878621 3.496096 22 H 3.339240 2.172723 3.111259 3.608505 4.290396 23 H 3.202519 2.131967 3.347904 3.753639 4.067131 6 7 8 9 10 6 H 0.000000 7 H 2.516252 0.000000 8 H 4.308052 2.504366 0.000000 9 C 3.690154 3.868006 3.311131 0.000000 10 H 4.426891 4.824944 4.005594 1.096551 0.000000 11 C 2.594697 3.380903 3.809158 1.415263 2.248989 12 H 2.518864 4.056223 4.775817 2.241795 2.717812 13 C 4.503703 3.926970 3.004814 1.490615 2.245990 14 C 3.036785 3.127602 3.844486 2.334552 3.353436 15 O 3.215043 3.382728 4.661637 3.543087 4.539898 16 O 5.639461 4.722525 3.227361 2.504119 2.925091 17 O 4.183220 3.510618 3.388761 2.363561 3.341437 18 C 3.529560 3.974241 3.458270 2.732578 2.678513 19 H 4.166093 4.393062 3.756089 3.794685 3.706710 20 H 4.234223 4.957760 4.307050 2.806412 2.321666 21 C 2.214484 3.474682 3.978070 3.041175 3.295397 22 H 2.605509 3.961497 4.664115 4.161090 4.356010 23 H 2.511754 4.281424 4.844520 3.078726 3.154888 11 12 13 14 15 11 C 0.000000 12 H 1.090109 0.000000 13 C 2.331997 3.345410 0.000000 14 C 1.489477 2.238453 2.277983 0.000000 15 O 2.503572 2.916991 3.404563 1.220319 0.000000 16 O 3.541204 4.534798 1.220953 3.405527 4.435714 17 O 2.361874 3.334271 1.407419 1.408926 2.233217 18 C 3.133084 3.414608 3.896053 4.355897 5.353899 19 H 4.205737 4.474950 4.822496 5.345120 6.292255 20 H 3.378738 3.488442 4.111464 4.754245 5.816288 21 C 2.701408 2.662133 4.280281 3.897800 4.650234 22 H 3.771732 3.607806 5.370497 4.887435 5.507226 23 H 2.580522 2.126210 4.480132 3.941190 4.664497 16 17 18 19 20 16 O 0.000000 17 O 2.232350 0.000000 18 C 4.604448 4.695965 0.000000 19 H 5.397444 5.630971 1.126227 0.000000 20 H 4.763631 5.070554 1.118538 1.811063 0.000000 21 C 5.257689 4.665399 1.520704 2.165273 2.170589 22 H 6.314716 5.708776 2.176484 2.283597 2.807689 23 H 5.528324 4.852975 2.157643 2.946381 2.259049 21 22 23 21 C 0.000000 22 H 1.125707 0.000000 23 H 1.126567 1.766212 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299195 1.339573 0.290587 2 6 0 1.315009 -1.388097 0.310426 3 6 0 0.860904 -0.711074 1.441678 4 6 0 0.834806 0.687120 1.412783 5 1 0 1.131606 2.422195 0.166462 6 1 0 1.182925 -2.477885 0.217522 7 1 0 0.375011 -1.257575 2.264383 8 1 0 0.302285 1.244872 2.198651 9 6 0 -0.250315 0.689957 -1.018535 10 1 0 0.171488 1.328435 -1.803935 11 6 0 -0.285643 -0.724828 -1.008264 12 1 0 0.103499 -1.388426 -1.780626 13 6 0 -1.439188 1.154030 -0.248372 14 6 0 -1.496544 -1.123207 -0.237839 15 8 0 -2.015018 -2.187423 0.058484 16 8 0 -1.892191 2.246589 0.054661 17 8 0 -2.160756 0.035890 0.209810 18 6 0 2.428663 0.749321 -0.483246 19 1 0 3.373540 1.061532 0.044124 20 1 0 2.469950 1.161548 -1.522232 21 6 0 2.373731 -0.769486 -0.535671 22 1 0 3.389904 -1.195212 -0.304661 23 1 0 2.199811 -1.079778 -1.604606 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2622229 0.8585456 0.6498079 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 468.8321826789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 0.013143 0.002799 0.007443 Ang= 1.76 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) = -0.496178986862E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.016234604 0.000963819 -0.008976608 2 6 0.001062723 0.007548083 0.000172160 3 6 -0.000662013 -0.001757412 -0.000658733 4 6 -0.017641566 -0.001700624 0.008357375 5 1 0.000318336 0.001374320 0.000518672 6 1 0.000012480 0.000431348 -0.000505867 7 1 0.000040015 0.000169173 -0.000049735 8 1 -0.001080105 0.000407445 0.000874722 9 6 -0.000359548 -0.004666025 -0.000167221 10 1 -0.001270555 -0.001955778 0.001537806 11 6 -0.000962146 0.004533937 -0.003096049 12 1 0.001629386 -0.000757966 0.000668849 13 6 -0.000584287 0.001027998 0.000202825 14 6 0.000931160 0.000780710 0.000393813 15 8 -0.000273427 -0.000351671 0.000418882 16 8 0.000516833 -0.000208515 -0.000360816 17 8 0.000087941 -0.000205979 0.000046552 18 6 -0.005206169 0.001306777 0.004605694 19 1 0.002046941 0.000145271 -0.000280905 20 1 0.000530755 0.000958074 -0.001393471 21 6 0.010452415 -0.009390189 -0.003210590 22 1 -0.006599752 0.002630574 0.001260806 23 1 0.000775979 -0.001283370 -0.000358162 ------------------------------------------------------------------- Cartesian Forces: Max 0.017641566 RMS 0.004142411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018051158 RMS 0.002070985 Search for a saddle point. Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28249 0.00388 0.00814 0.00962 0.01043 Eigenvalues --- 0.01257 0.01445 0.01538 0.01757 0.02256 Eigenvalues --- 0.02335 0.02733 0.02839 0.03121 0.03412 Eigenvalues --- 0.03809 0.03950 0.04660 0.04725 0.05008 Eigenvalues --- 0.06224 0.06365 0.07582 0.07963 0.08717 Eigenvalues --- 0.09476 0.09904 0.10714 0.11135 0.11328 Eigenvalues --- 0.12157 0.14719 0.15316 0.16338 0.17135 Eigenvalues --- 0.18967 0.19560 0.21528 0.23489 0.24882 Eigenvalues --- 0.27462 0.30541 0.31794 0.33130 0.34965 Eigenvalues --- 0.35377 0.35956 0.36354 0.37403 0.39603 Eigenvalues --- 0.40565 0.40671 0.41007 0.42150 0.44742 Eigenvalues --- 0.48319 0.49638 0.52085 0.59356 0.68870 Eigenvalues --- 0.95563 0.97341 1.26002 Eigenvectors required to have negative eigenvalues: A41 R1 R11 A16 R4 1 0.28573 -0.27028 -0.26876 0.26209 -0.22865 R13 R7 A34 A20 D36 1 0.21864 0.20634 0.19509 0.18180 -0.17620 RFO step: Lambda0=1.630595618D-05 Lambda=-2.76162169D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01715080 RMS(Int)= 0.00053950 Iteration 2 RMS(Cart)= 0.00050718 RMS(Int)= 0.00030377 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00030377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60527 0.01805 0.00000 0.03759 0.03752 2.64280 R2 2.08347 0.00073 0.00000 -0.00086 -0.00086 2.08261 R3 2.81748 0.00139 0.00000 -0.00447 -0.00455 2.81293 R4 2.63500 0.00000 0.00000 -0.00242 -0.00245 2.63255 R5 2.08189 -0.00058 0.00000 0.00188 0.00188 2.08376 R6 2.81528 0.00007 0.00000 -0.00017 -0.00002 2.81526 R7 2.64323 -0.00232 0.00000 -0.00373 -0.00382 2.63941 R8 2.08007 -0.00008 0.00000 0.00021 0.00021 2.08028 R9 2.08064 0.00083 0.00000 -0.00104 -0.00104 2.07959 R10 2.07218 -0.00153 0.00000 -0.00608 -0.00614 2.06604 R11 2.67446 -0.00448 0.00000 -0.01139 -0.01145 2.66301 R12 2.81686 0.00016 0.00000 -0.00147 -0.00145 2.81540 R13 4.38731 0.00134 0.00000 0.01695 0.01694 4.40425 R14 2.06001 0.00173 0.00000 0.00792 0.00787 2.06788 R15 2.81470 -0.00077 0.00000 0.00198 0.00197 2.81667 R16 4.01796 -0.00043 0.00000 0.00468 0.00471 4.02266 R17 2.30727 -0.00007 0.00000 -0.00016 -0.00016 2.30711 R18 2.65964 -0.00004 0.00000 0.00209 0.00208 2.66172 R19 2.30607 0.00053 0.00000 0.00050 0.00050 2.30657 R20 2.66248 -0.00003 0.00000 0.00071 0.00068 2.66317 R21 2.12826 0.00041 0.00000 0.00048 0.00048 2.12874 R22 2.11373 0.00146 0.00000 -0.00082 -0.00078 2.11295 R23 2.87371 0.00107 0.00000 0.00157 0.00177 2.87548 R24 2.12728 -0.00107 0.00000 -0.00172 -0.00172 2.12556 R25 2.12890 0.00127 0.00000 -0.00094 -0.00091 2.12799 A1 2.10035 0.00072 0.00000 -0.00292 -0.00292 2.09743 A2 2.08322 -0.00121 0.00000 -0.00169 -0.00175 2.08147 A3 2.03249 0.00032 0.00000 0.00378 0.00382 2.03631 A4 2.10559 -0.00309 0.00000 -0.01719 -0.01727 2.08832 A5 2.08356 0.00544 0.00000 0.02817 0.02847 2.11202 A6 2.03539 -0.00240 0.00000 -0.01526 -0.01547 2.01992 A7 2.06538 0.00049 0.00000 0.00138 0.00133 2.06670 A8 2.10490 0.00010 0.00000 -0.00035 -0.00032 2.10459 A9 2.09844 -0.00045 0.00000 -0.00004 -0.00005 2.09839 A10 2.07556 -0.00358 0.00000 -0.01430 -0.01438 2.06118 A11 2.09921 0.00261 0.00000 0.00779 0.00781 2.10702 A12 2.09516 0.00092 0.00000 0.00756 0.00760 2.10275 A13 2.21038 -0.00034 0.00000 0.00033 -0.00001 2.21038 A14 2.08931 -0.00012 0.00000 0.01195 0.01185 2.10116 A15 1.86248 0.00067 0.00000 0.00276 0.00271 1.86519 A16 1.82560 0.00129 0.00000 0.01526 0.01515 1.84075 A17 2.20742 -0.00060 0.00000 0.00900 0.00893 2.21635 A18 1.86651 0.00065 0.00000 0.00220 0.00225 1.86876 A19 2.08733 -0.00001 0.00000 -0.00471 -0.00478 2.08255 A20 1.77719 0.00150 0.00000 0.01851 0.01857 1.79576 A21 2.35004 -0.00017 0.00000 0.00055 0.00053 2.35057 A22 1.90686 -0.00053 0.00000 -0.00201 -0.00199 1.90486 A23 2.02628 0.00070 0.00000 0.00148 0.00146 2.02774 A24 2.35217 -0.00015 0.00000 -0.00089 -0.00090 2.35127 A25 1.90452 -0.00010 0.00000 -0.00280 -0.00283 1.90169 A26 2.02639 0.00025 0.00000 0.00383 0.00382 2.03021 A27 1.88437 -0.00068 0.00000 -0.00008 -0.00010 1.88426 A28 1.85749 -0.00058 0.00000 0.00597 0.00561 1.86310 A29 1.94354 -0.00012 0.00000 -0.00711 -0.00705 1.93649 A30 1.96701 0.00155 0.00000 0.01916 0.01929 1.98630 A31 1.87740 0.00007 0.00000 -0.01248 -0.01243 1.86497 A32 1.90003 0.00072 0.00000 0.00849 0.00816 1.90820 A33 1.91494 -0.00163 0.00000 -0.01438 -0.01438 1.90057 A34 1.67363 0.00158 0.00000 0.00094 0.00101 1.67464 A35 2.00513 -0.00264 0.00000 -0.02691 -0.02738 1.97775 A36 1.94757 -0.00233 0.00000 -0.04922 -0.05024 1.89733 A37 1.89104 0.00200 0.00000 0.01411 0.01442 1.90546 A38 1.91562 0.00131 0.00000 -0.00441 -0.00697 1.90865 A39 1.88954 0.00110 0.00000 0.03323 0.03328 1.92282 A40 1.80278 0.00110 0.00000 0.04421 0.04431 1.84710 A41 1.84496 0.00081 0.00000 -0.02044 -0.02028 1.82468 D1 2.95606 0.00032 0.00000 0.01362 0.01364 2.96970 D2 -0.01141 0.00060 0.00000 0.00604 0.00611 -0.00531 D3 -0.58441 -0.00010 0.00000 0.01211 0.01211 -0.57230 D4 2.73131 0.00017 0.00000 0.00454 0.00458 2.73588 D5 -1.44365 -0.00085 0.00000 -0.01777 -0.01774 -1.46140 D6 2.79845 -0.00052 0.00000 -0.00257 -0.00246 2.79599 D7 0.63776 0.00055 0.00000 0.00745 0.00753 0.64529 D8 1.31421 -0.00115 0.00000 -0.02066 -0.02068 1.29353 D9 -0.72688 -0.00082 0.00000 -0.00546 -0.00539 -0.73227 D10 -2.88756 0.00025 0.00000 0.00456 0.00460 -2.88296 D11 -2.94657 -0.00064 0.00000 -0.01706 -0.01685 -2.96342 D12 0.01355 0.00023 0.00000 -0.01093 -0.01080 0.00274 D13 0.56831 -0.00001 0.00000 -0.00086 -0.00067 0.56764 D14 -2.75475 0.00086 0.00000 0.00527 0.00538 -2.74938 D15 -0.46210 -0.00031 0.00000 0.01543 0.01494 -0.44716 D16 1.73270 -0.00268 0.00000 -0.05491 -0.05395 1.67876 D17 -2.57718 -0.00145 0.00000 -0.01991 -0.02003 -2.59721 D18 3.03810 0.00053 0.00000 0.03188 0.03137 3.06947 D19 -1.05029 -0.00184 0.00000 -0.03846 -0.03751 -1.08780 D20 0.92302 -0.00061 0.00000 -0.00346 -0.00360 0.91942 D21 -0.03803 0.00147 0.00000 -0.00427 -0.00421 -0.04224 D22 2.92986 0.00137 0.00000 0.00332 0.00333 2.93319 D23 -2.99884 0.00055 0.00000 -0.01035 -0.01021 -3.00905 D24 -0.03095 0.00045 0.00000 -0.00276 -0.00266 -0.03362 D25 -1.31231 -0.00017 0.00000 0.02109 0.02116 -1.29115 D26 2.40811 -0.00084 0.00000 -0.01325 -0.01330 2.39481 D27 0.00174 -0.00055 0.00000 -0.02271 -0.02264 -0.02090 D28 -2.61878 -0.00070 0.00000 -0.03357 -0.03354 -2.65231 D29 2.62424 -0.00011 0.00000 0.01073 0.01077 2.63501 D30 0.00373 -0.00027 0.00000 -0.00013 -0.00013 0.00359 D31 -0.47749 0.00057 0.00000 0.03182 0.03189 -0.44560 D32 2.66751 0.00047 0.00000 0.02248 0.02259 2.69010 D33 3.14015 0.00027 0.00000 0.00503 0.00499 -3.13804 D34 0.00196 0.00018 0.00000 -0.00431 -0.00431 -0.00235 D35 -0.29874 0.00084 0.00000 0.00322 0.00327 -0.29547 D36 1.19213 -0.00001 0.00000 -0.00231 -0.00235 1.18978 D37 -2.52903 0.00029 0.00000 0.01226 0.01222 -2.51681 D38 3.11652 0.00013 0.00000 0.01502 0.01498 3.13150 D39 -0.00827 0.00028 0.00000 0.00453 0.00454 -0.00373 D40 0.45333 0.00022 0.00000 0.00037 0.00042 0.45374 D41 -2.67146 0.00036 0.00000 -0.01012 -0.01003 -2.68149 D42 0.46939 0.00057 0.00000 -0.00079 -0.00084 0.46855 D43 -0.00716 0.00000 0.00000 0.00716 0.00716 0.00000 D44 3.13713 -0.00007 0.00000 -0.00025 -0.00021 3.13692 D45 0.00949 -0.00017 0.00000 -0.00725 -0.00725 0.00225 D46 -3.11882 -0.00005 0.00000 -0.01550 -0.01549 -3.13431 D47 -0.62212 -0.00244 0.00000 -0.01747 -0.01752 -0.63963 D48 -2.65105 -0.00172 0.00000 -0.01339 -0.01323 -2.66427 D49 1.56782 -0.00172 0.00000 -0.00840 -0.00819 1.55963 D50 -0.11709 -0.00176 0.00000 -0.02177 -0.02153 -0.13862 D51 -2.32835 0.00240 0.00000 0.07019 0.07015 -2.25819 D52 1.99881 -0.00013 0.00000 0.00313 0.00303 2.00184 D53 1.93944 -0.00106 0.00000 0.00282 0.00316 1.94260 D54 -0.27182 0.00309 0.00000 0.09478 0.09484 -0.17697 D55 -2.22784 0.00057 0.00000 0.02772 0.02772 -2.20012 D56 -2.29351 -0.00149 0.00000 -0.01551 -0.01527 -2.30878 D57 1.77842 0.00267 0.00000 0.07645 0.07641 1.85483 D58 -0.17761 0.00014 0.00000 0.00939 0.00929 -0.16832 D59 0.50613 -0.00029 0.00000 -0.00041 -0.00021 0.50592 D60 -1.67887 0.00099 0.00000 0.00251 0.00240 -1.67647 D61 2.57377 -0.00151 0.00000 -0.02811 -0.02850 2.54527 Item Value Threshold Converged? Maximum Force 0.018051 0.000015 NO RMS Force 0.002071 0.000010 NO Maximum Displacement 0.088708 0.000060 NO RMS Displacement 0.017183 0.000040 NO Predicted change in Energy=-1.439680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.812555 6.349582 -1.623877 2 6 0 -4.358988 4.057049 -0.268413 3 6 0 -5.363058 5.017151 -0.372042 4 6 0 -5.094651 6.184659 -1.090159 5 1 0 -3.607417 7.171759 -2.328503 6 1 0 -4.596019 3.062084 0.143614 7 1 0 -6.389442 4.791873 -0.043979 8 1 0 -5.909403 6.872846 -1.361488 9 6 0 -3.975268 4.750780 -3.075127 10 1 0 -2.994205 5.048524 -3.454831 11 6 0 -4.284158 3.562763 -2.382991 12 1 0 -3.597240 2.748010 -2.134477 13 6 0 -5.216987 5.175540 -3.780364 14 6 0 -5.714300 3.251400 -2.664761 15 8 0 -6.479239 2.358085 -2.338144 16 8 0 -5.513382 6.108346 -4.510122 17 8 0 -6.242107 4.248339 -3.509523 18 6 0 -2.643079 5.786968 -0.894813 19 1 0 -2.353680 6.543799 -0.112245 20 1 0 -1.764059 5.673048 -1.576388 21 6 0 -2.922740 4.450252 -0.223719 22 1 0 -2.594714 4.496862 0.851175 23 1 0 -2.302381 3.639693 -0.699342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.718746 0.000000 3 C 2.397191 1.393087 0.000000 4 C 1.398507 2.396496 1.396714 0.000000 5 H 1.102068 3.809232 3.398875 2.172493 0.000000 6 H 3.813854 1.102680 2.162529 3.394304 4.896746 7 H 3.400424 2.170963 1.100836 2.170445 4.315388 8 H 2.177022 3.395190 2.172810 1.100474 2.514679 9 C 2.165357 2.916530 3.050177 2.692419 2.560058 10 H 2.390574 3.605401 3.887934 3.360706 2.480478 11 C 2.926607 2.172869 2.706138 3.033588 3.672302 12 H 3.643953 2.403339 3.372431 3.891452 4.428013 13 C 2.828646 3.784308 3.415125 2.875846 2.946779 14 C 3.781376 2.868523 2.915099 3.386347 4.463322 15 O 4.853188 3.415514 3.490279 4.256433 5.605258 16 O 3.358782 4.851035 4.282173 3.446346 3.085938 17 O 3.724729 3.753335 3.347773 3.304439 4.108867 18 C 1.488538 2.515818 2.874751 2.491289 2.214286 19 H 2.109755 3.198370 3.384451 2.932271 2.622591 20 H 2.157844 3.325042 3.851421 3.404556 2.491943 21 C 2.521838 1.489770 2.509687 2.911371 3.507919 22 H 3.322889 2.135316 3.070943 3.587077 4.276797 23 H 3.237111 2.142315 3.372278 3.798205 4.102776 6 7 8 9 10 6 H 0.000000 7 H 2.498744 0.000000 8 H 4.302582 2.509326 0.000000 9 C 3.687454 3.875278 3.343740 0.000000 10 H 4.411412 4.819483 4.025992 1.093303 0.000000 11 C 2.594545 3.378448 3.826427 1.409202 2.240604 12 H 2.507170 4.042765 4.791439 2.244731 2.720175 13 C 4.499988 3.934771 3.035004 1.489847 2.250080 14 C 3.028755 3.114060 3.853759 2.332546 3.354516 15 O 3.193940 3.345830 4.654206 3.540905 4.542126 16 O 5.637244 4.737828 3.264229 2.503595 2.929695 17 O 4.178781 3.511001 3.407754 2.362140 3.345468 18 C 3.509600 3.968547 3.473585 2.757206 2.687431 19 H 4.149203 4.400145 3.783126 3.824020 3.717392 20 H 4.218475 4.951658 4.320830 2.825994 2.330631 21 C 2.204951 3.488128 4.010441 3.054285 3.286810 22 H 2.562118 3.910025 4.639865 4.169682 4.359543 23 H 2.510972 4.296636 4.889000 3.110855 3.171143 11 12 13 14 15 11 C 0.000000 12 H 1.094275 0.000000 13 C 2.328921 3.350437 0.000000 14 C 1.490519 2.239765 2.279080 0.000000 15 O 2.504324 2.915381 3.407540 1.220583 0.000000 16 O 3.537749 4.539510 1.220870 3.407032 4.440138 17 O 2.360647 3.337224 1.408520 1.409287 2.236385 18 C 3.139252 3.417960 3.914748 4.358236 5.343835 19 H 4.215401 4.477038 4.850335 5.352475 6.284510 20 H 3.384496 3.496836 4.126468 4.759553 5.813964 21 C 2.702508 2.646426 4.294105 3.897273 4.636447 22 H 3.766509 3.602451 5.365452 4.862591 5.462202 23 H 2.601544 2.128701 4.510704 3.956619 4.666298 16 17 18 19 20 16 O 0.000000 17 O 2.234248 0.000000 18 C 4.627352 4.707132 0.000000 19 H 5.432739 5.650708 1.126480 0.000000 20 H 4.780555 5.081311 1.118123 1.802657 0.000000 21 C 5.275789 4.674984 1.521639 2.172370 2.160436 22 H 6.313399 5.690424 2.171448 2.275133 2.822492 23 H 5.561188 4.877398 2.182904 2.963299 2.278932 21 22 23 21 C 0.000000 22 H 1.124798 0.000000 23 H 1.126085 1.795633 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.312134 1.352158 0.300267 2 6 0 1.318620 -1.366580 0.298302 3 6 0 0.859711 -0.709047 1.437488 4 6 0 0.830078 0.687344 1.432285 5 1 0 1.158575 2.437692 0.188060 6 1 0 1.194794 -2.458863 0.211765 7 1 0 0.377335 -1.270599 2.252235 8 1 0 0.298573 1.237326 2.223528 9 6 0 -0.266531 0.692023 -1.026688 10 1 0 0.169217 1.331177 -1.799292 11 6 0 -0.287040 -0.716970 -1.013651 12 1 0 0.112049 -1.388329 -1.780099 13 6 0 -1.454545 1.148837 -0.252356 14 6 0 -1.489737 -1.129913 -0.236062 15 8 0 -1.985755 -2.201177 0.074069 16 8 0 -1.917640 2.238349 0.046020 17 8 0 -2.166476 0.023890 0.207619 18 6 0 2.433836 0.752542 -0.473031 19 1 0 3.385909 1.060632 0.044265 20 1 0 2.476199 1.173811 -1.507891 21 6 0 2.376837 -0.765486 -0.560929 22 1 0 3.372372 -1.194000 -0.260170 23 1 0 2.213774 -1.086783 -1.627815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587327 0.8547584 0.6485754 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 468.3642872973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000300 -0.000116 -0.002561 Ang= -0.30 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) = -0.509109484174E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007718617 -0.001129016 0.002053276 2 6 -0.001775861 0.001121759 0.002210738 3 6 0.001207051 -0.002224593 -0.000041608 4 6 0.006676486 0.002416775 -0.002497226 5 1 -0.000162159 -0.000120321 0.000234007 6 1 -0.000216017 -0.000358537 -0.001031339 7 1 0.000051256 -0.000109740 -0.000074058 8 1 0.000229746 0.000177735 0.000387971 9 6 -0.000522529 -0.002570545 0.000541621 10 1 -0.000068713 -0.000678339 0.000603144 11 6 -0.000322636 -0.000942351 -0.002496344 12 1 0.000292356 0.001419940 -0.000304226 13 6 -0.000018734 0.000579130 -0.000028019 14 6 0.000322989 0.001423275 0.000733964 15 8 0.000251079 0.000367634 -0.000497506 16 8 0.000215481 -0.000360168 0.000005100 17 8 -0.000033761 -0.000326223 0.000350531 18 6 0.000275971 -0.000636348 0.001270320 19 1 0.000688776 -0.000280669 0.000293039 20 1 0.001500831 0.001258952 -0.002577297 21 6 -0.000106985 -0.001396100 -0.000533540 22 1 -0.001226693 0.000691198 0.000502331 23 1 0.000460680 0.001676553 0.000895121 ------------------------------------------------------------------- Cartesian Forces: Max 0.007718617 RMS 0.001623259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006580388 RMS 0.000896889 Search for a saddle point. Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28682 -0.00161 0.00843 0.01026 0.01045 Eigenvalues --- 0.01271 0.01521 0.01625 0.01830 0.02132 Eigenvalues --- 0.02365 0.02736 0.02781 0.02954 0.03447 Eigenvalues --- 0.03745 0.04271 0.04634 0.04742 0.04996 Eigenvalues --- 0.06352 0.06431 0.07601 0.08339 0.08901 Eigenvalues --- 0.09653 0.09925 0.10804 0.11195 0.11340 Eigenvalues --- 0.12160 0.14939 0.15338 0.16348 0.17094 Eigenvalues --- 0.18980 0.19565 0.21485 0.23561 0.25007 Eigenvalues --- 0.27457 0.30942 0.32051 0.33137 0.34971 Eigenvalues --- 0.35391 0.35965 0.36354 0.37508 0.39727 Eigenvalues --- 0.40576 0.40859 0.41013 0.42220 0.45381 Eigenvalues --- 0.48646 0.49704 0.53061 0.59355 0.69027 Eigenvalues --- 0.95573 0.97347 1.25266 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A16 R4 1 -0.27346 0.26666 0.26044 -0.25961 0.22656 R13 R7 A34 A20 D36 1 -0.22412 -0.20294 -0.19362 -0.18063 0.18053 RFO step: Lambda0=7.622474000D-05 Lambda=-2.81496209D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.825 Iteration 1 RMS(Cart)= 0.06694536 RMS(Int)= 0.00763301 Iteration 2 RMS(Cart)= 0.00776479 RMS(Int)= 0.00076815 Iteration 3 RMS(Cart)= 0.00010573 RMS(Int)= 0.00076271 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64280 -0.00658 0.00000 -0.04563 -0.04565 2.59715 R2 2.08261 -0.00027 0.00000 0.00340 0.00340 2.08601 R3 2.81293 0.00111 0.00000 0.01799 0.01783 2.83076 R4 2.63255 -0.00221 0.00000 -0.00494 -0.00473 2.62783 R5 2.08376 -0.00002 0.00000 0.00206 0.00206 2.08583 R6 2.81526 0.00019 0.00000 -0.00027 -0.00027 2.81499 R7 2.63941 0.00120 0.00000 0.01176 0.01196 2.65136 R8 2.08028 -0.00005 0.00000 -0.00143 -0.00143 2.07885 R9 2.07959 -0.00015 0.00000 0.00132 0.00132 2.08091 R10 2.06604 -0.00039 0.00000 0.00141 0.00082 2.06687 R11 2.66301 -0.00213 0.00000 -0.00839 -0.00890 2.65410 R12 2.81540 -0.00022 0.00000 0.00483 0.00458 2.81998 R13 4.40425 0.00015 0.00000 -0.00740 -0.00828 4.39597 R14 2.06788 -0.00075 0.00000 -0.01500 -0.01487 2.05301 R15 2.81667 -0.00062 0.00000 -0.00038 -0.00020 2.81648 R16 4.02266 0.00085 0.00000 0.17987 0.18083 4.20349 R17 2.30711 -0.00033 0.00000 0.00121 0.00121 2.30832 R18 2.66172 -0.00039 0.00000 0.00515 0.00510 2.66682 R19 2.30657 -0.00056 0.00000 0.00160 0.00160 2.30817 R20 2.66317 -0.00055 0.00000 -0.00215 -0.00192 2.66124 R21 2.12874 0.00019 0.00000 0.00171 0.00171 2.13045 R22 2.11295 0.00289 0.00000 0.00919 0.00932 2.12226 R23 2.87548 0.00012 0.00000 0.00374 0.00396 2.87944 R24 2.12556 0.00015 0.00000 0.00218 0.00218 2.12774 R25 2.12799 -0.00082 0.00000 -0.00803 -0.00784 2.12015 A1 2.09743 -0.00035 0.00000 -0.00992 -0.00963 2.08780 A2 2.08147 0.00041 0.00000 0.02820 0.02700 2.10847 A3 2.03631 -0.00025 0.00000 -0.02438 -0.02352 2.01280 A4 2.08832 0.00035 0.00000 0.00396 0.00367 2.09199 A5 2.11202 -0.00094 0.00000 -0.01965 -0.02092 2.09110 A6 2.01992 0.00071 0.00000 -0.00022 0.00020 2.02012 A7 2.06670 0.00015 0.00000 -0.01130 -0.01135 2.05536 A8 2.10459 -0.00012 0.00000 0.00923 0.00917 2.11376 A9 2.09839 -0.00004 0.00000 -0.00032 -0.00020 2.09820 A10 2.06118 0.00069 0.00000 0.01762 0.01725 2.07843 A11 2.10702 -0.00039 0.00000 -0.00188 -0.00171 2.10531 A12 2.10275 -0.00033 0.00000 -0.01601 -0.01570 2.08706 A13 2.21038 0.00008 0.00000 0.02454 0.02298 2.23336 A14 2.10116 -0.00055 0.00000 -0.03047 -0.02970 2.07146 A15 1.86519 0.00057 0.00000 -0.00343 -0.00282 1.86237 A16 1.84075 0.00088 0.00000 -0.04841 -0.05029 1.79047 A17 2.21635 -0.00087 0.00000 0.01470 0.01300 2.22935 A18 1.86876 -0.00027 0.00000 0.00512 0.00452 1.87329 A19 2.08255 0.00131 0.00000 0.00995 0.01025 2.09281 A20 1.79576 0.00077 0.00000 0.07010 0.06943 1.86519 A21 2.35057 0.00005 0.00000 -0.00488 -0.00462 2.34595 A22 1.90486 -0.00027 0.00000 0.00129 0.00063 1.90549 A23 2.02774 0.00022 0.00000 0.00350 0.00376 2.03150 A24 2.35127 0.00004 0.00000 -0.00032 -0.00034 2.35092 A25 1.90169 0.00047 0.00000 0.00028 0.00031 1.90201 A26 2.03021 -0.00051 0.00000 0.00000 -0.00003 2.03018 A27 1.88426 -0.00050 0.00000 -0.00325 -0.00351 1.88075 A28 1.86310 -0.00018 0.00000 0.03401 0.03441 1.89751 A29 1.93649 0.00067 0.00000 -0.01794 -0.01742 1.91907 A30 1.98630 -0.00087 0.00000 -0.01454 -0.01717 1.96913 A31 1.86497 -0.00033 0.00000 -0.05092 -0.05134 1.81364 A32 1.90820 0.00026 0.00000 -0.02098 -0.01943 1.88876 A33 1.90057 0.00045 0.00000 0.06572 0.06720 1.96776 A34 1.67464 0.00173 0.00000 0.05487 0.05567 1.73031 A35 1.97775 0.00026 0.00000 0.02061 0.01850 1.99625 A36 1.89733 -0.00070 0.00000 -0.08946 -0.08957 1.80775 A37 1.90546 0.00103 0.00000 0.02779 0.02767 1.93313 A38 1.90865 0.00034 0.00000 -0.02368 -0.02438 1.88427 A39 1.92282 -0.00128 0.00000 -0.01548 -0.01468 1.90814 A40 1.84710 0.00036 0.00000 0.08363 0.08447 1.93156 A41 1.82468 0.00178 0.00000 -0.08812 -0.08917 1.73551 D1 2.96970 -0.00028 0.00000 0.06074 0.06176 3.03146 D2 -0.00531 -0.00002 0.00000 0.06407 0.06437 0.05906 D3 -0.57230 -0.00086 0.00000 0.03813 0.03933 -0.53297 D4 2.73588 -0.00060 0.00000 0.04146 0.04193 2.77782 D5 -1.46140 0.00053 0.00000 -0.09868 -0.09861 -1.56000 D6 2.79599 0.00067 0.00000 -0.04815 -0.04765 2.74834 D7 0.64529 0.00020 0.00000 -0.11034 -0.11005 0.53524 D8 1.29353 -0.00006 0.00000 -0.11780 -0.11762 1.17591 D9 -0.73227 0.00008 0.00000 -0.06726 -0.06666 -0.79893 D10 -2.88296 -0.00039 0.00000 -0.12945 -0.12907 -3.01203 D11 -2.96342 0.00051 0.00000 -0.01572 -0.01683 -2.98025 D12 0.00274 0.00046 0.00000 -0.03119 -0.03154 -0.02879 D13 0.56764 0.00000 0.00000 0.03146 0.03025 0.59790 D14 -2.74938 -0.00005 0.00000 0.01599 0.01555 -2.73383 D15 -0.44716 -0.00013 0.00000 -0.09754 -0.09806 -0.54522 D16 1.67876 -0.00004 0.00000 -0.17820 -0.17777 1.50099 D17 -2.59721 0.00056 0.00000 -0.11252 -0.11365 -2.71086 D18 3.06947 -0.00057 0.00000 -0.05322 -0.05383 3.01564 D19 -1.08780 -0.00047 0.00000 -0.13388 -0.13354 -1.22134 D20 0.91942 0.00013 0.00000 -0.06820 -0.06942 0.85000 D21 -0.04224 0.00037 0.00000 -0.00724 -0.00715 -0.04939 D22 2.93319 0.00010 0.00000 -0.00917 -0.00838 2.92481 D23 -3.00905 0.00043 0.00000 0.00718 0.00643 -3.00261 D24 -0.03362 0.00016 0.00000 0.00524 0.00520 -0.02842 D25 -1.29115 -0.00006 0.00000 0.04361 0.04539 -1.24577 D26 2.39481 -0.00046 0.00000 0.06810 0.06986 2.46466 D27 -0.02090 0.00045 0.00000 0.07741 0.07826 0.05735 D28 -2.65231 -0.00034 0.00000 0.01441 0.01467 -2.63765 D29 2.63501 0.00054 0.00000 0.04718 0.04799 2.68299 D30 0.00359 -0.00025 0.00000 -0.01582 -0.01560 -0.01201 D31 -0.44560 0.00035 0.00000 0.04440 0.04433 -0.40127 D32 2.69010 0.00047 0.00000 0.02516 0.02494 2.71505 D33 -3.13804 0.00008 0.00000 0.05460 0.05457 -3.08348 D34 -0.00235 0.00020 0.00000 0.03536 0.03519 0.03284 D35 -0.29547 0.00057 0.00000 -0.05145 -0.05294 -0.34841 D36 1.18978 0.00007 0.00000 0.04862 0.04918 1.23896 D37 -2.51681 0.00045 0.00000 0.11744 0.11850 -2.39831 D38 3.13150 -0.00014 0.00000 -0.01579 -0.01592 3.11558 D39 -0.00373 0.00023 0.00000 -0.00855 -0.00879 -0.01252 D40 0.45374 -0.00015 0.00000 -0.07485 -0.07472 0.37903 D41 -2.68149 0.00022 0.00000 -0.06761 -0.06758 -2.74907 D42 0.46855 0.00084 0.00000 -0.09029 -0.08952 0.37903 D43 0.00000 -0.00006 0.00000 -0.04070 -0.04064 -0.04064 D44 3.13692 0.00003 0.00000 -0.05597 -0.05612 3.08080 D45 0.00225 -0.00010 0.00000 0.03072 0.03080 0.03304 D46 -3.13431 0.00019 0.00000 0.03646 0.03646 -3.09785 D47 -0.63963 -0.00092 0.00000 0.03727 0.03752 -0.60211 D48 -2.66427 -0.00088 0.00000 0.03535 0.03388 -2.63039 D49 1.55963 -0.00124 0.00000 0.05354 0.05213 1.61176 D50 -0.13862 0.00063 0.00000 0.13247 0.13234 -0.00628 D51 -2.25819 0.00111 0.00000 0.25022 0.25008 -2.00811 D52 2.00184 0.00121 0.00000 0.17174 0.17081 2.17265 D53 1.94260 0.00002 0.00000 0.15153 0.15139 2.09399 D54 -0.17697 0.00050 0.00000 0.26929 0.26913 0.09215 D55 -2.20012 0.00060 0.00000 0.19080 0.18985 -2.01027 D56 -2.30878 0.00002 0.00000 0.11583 0.11555 -2.19323 D57 1.85483 0.00051 0.00000 0.23359 0.23329 2.08812 D58 -0.16832 0.00060 0.00000 0.15510 0.15401 -0.01430 D59 0.50592 0.00077 0.00000 0.11062 0.10865 0.61457 D60 -1.67647 0.00059 0.00000 0.07587 0.07584 -1.60063 D61 2.54527 0.00065 0.00000 0.06443 0.06401 2.60928 Item Value Threshold Converged? Maximum Force 0.006580 0.000015 NO RMS Force 0.000897 0.000010 NO Maximum Displacement 0.344734 0.000060 NO RMS Displacement 0.071435 0.000040 NO Predicted change in Energy=-2.097550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.810777 6.334922 -1.593450 2 6 0 -4.370043 4.033989 -0.255637 3 6 0 -5.363377 5.002558 -0.349946 4 6 0 -5.070529 6.171209 -1.068987 5 1 0 -3.600150 7.198719 -2.247682 6 1 0 -4.607803 3.042202 0.166433 7 1 0 -6.395785 4.790476 -0.034786 8 1 0 -5.884758 6.861538 -1.339269 9 6 0 -3.986019 4.781214 -3.127683 10 1 0 -3.033674 5.110616 -3.552888 11 6 0 -4.257943 3.587782 -2.438938 12 1 0 -3.557482 2.803789 -2.165099 13 6 0 -5.251536 5.180462 -3.810278 14 6 0 -5.690801 3.254088 -2.677473 15 8 0 -6.426570 2.337914 -2.344058 16 8 0 -5.565076 6.085319 -4.568572 17 8 0 -6.264792 4.252621 -3.487836 18 6 0 -2.615122 5.735327 -0.919045 19 1 0 -2.209932 6.477775 -0.173665 20 1 0 -1.779372 5.612059 -1.659028 21 6 0 -2.940300 4.444691 -0.177234 22 1 0 -2.777140 4.625508 0.922059 23 1 0 -2.270093 3.624635 -0.547458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.719709 0.000000 3 C 2.394173 1.390587 0.000000 4 C 1.374350 2.391637 1.403042 0.000000 5 H 1.103870 3.817918 3.396100 2.146419 0.000000 6 H 3.817649 1.103773 2.163454 3.395742 4.911207 7 H 3.390725 2.173633 1.100078 2.175385 4.302571 8 H 2.154839 3.385802 2.169426 1.101171 2.481600 9 C 2.190568 2.992402 3.108365 2.710439 2.601467 10 H 2.437665 3.717105 3.962074 3.382810 2.526784 11 C 2.908881 2.231249 2.754535 3.034989 3.675342 12 H 3.586062 2.412404 3.374999 3.851011 4.395913 13 C 2.884943 3.837565 3.466707 2.920449 3.040090 14 C 3.768440 2.866695 2.929460 3.388445 4.485049 15 O 4.835480 3.386367 3.493879 4.261315 5.623644 16 O 3.462834 4.923156 4.360030 3.535400 3.238383 17 O 3.734551 3.752997 3.349823 3.310299 4.161466 18 C 1.497974 2.532668 2.900643 2.498299 2.208410 19 H 2.144505 3.262651 3.485908 3.013071 2.598848 20 H 2.157182 3.342362 3.863972 3.390060 2.485807 21 C 2.517214 1.489626 2.492457 2.883393 3.508108 22 H 3.212210 2.067415 2.906680 3.407798 4.164856 23 H 3.288383 2.159287 3.392062 3.820925 4.175391 6 7 8 9 10 6 H 0.000000 7 H 2.508751 0.000000 8 H 4.299429 2.500425 0.000000 9 C 3.776504 3.920851 3.336373 0.000000 10 H 4.537573 4.876815 4.011798 1.093739 0.000000 11 C 2.684775 3.434646 3.817497 1.404490 2.249164 12 H 2.568278 4.067078 4.750109 2.240630 2.742587 13 C 4.560787 3.964308 3.054975 1.492270 2.233840 14 C 3.050505 3.137082 3.852546 2.332614 3.357585 15 O 3.179073 3.368791 4.665441 3.541197 4.545425 16 O 5.709396 4.787684 3.336632 2.504051 2.896490 17 O 4.190992 3.497143 3.401061 2.366840 3.343727 18 C 3.521642 3.996007 3.483599 2.769074 2.739084 19 H 4.203405 4.515267 3.874307 3.841748 3.737222 20 H 4.235150 4.962301 4.303213 2.777866 2.326248 21 C 2.205822 3.475663 3.982625 3.148321 3.441978 22 H 2.535578 3.746647 4.446429 4.229190 4.508470 23 H 2.512719 4.317795 4.916331 3.307512 3.438576 11 12 13 14 15 11 C 0.000000 12 H 1.086406 0.000000 13 C 2.324743 3.350374 0.000000 14 C 1.490414 2.239720 2.277525 0.000000 15 O 2.504819 2.912170 3.407431 1.221432 0.000000 16 O 3.532935 4.536029 1.221509 3.407042 4.442260 17 O 2.360009 3.343393 1.411221 1.408270 2.236181 18 C 3.101755 3.321838 3.951935 4.325323 5.300964 19 H 4.204506 4.390885 4.915215 5.364482 6.295165 20 H 3.293823 3.362167 4.107320 4.679374 5.725884 21 C 2.754229 2.650486 4.368315 3.903074 4.613861 22 H 3.816537 3.668534 5.368951 4.829788 5.405456 23 H 2.744194 2.224392 4.685680 4.046667 4.707412 16 17 18 19 20 16 O 0.000000 17 O 2.239726 0.000000 18 C 4.705717 4.702893 0.000000 19 H 5.543124 5.690073 1.127386 0.000000 20 H 4.798018 5.031064 1.123053 1.772328 0.000000 21 C 5.372611 4.695660 1.523734 2.160296 2.214997 22 H 6.328560 5.634709 2.155832 2.225586 2.937828 23 H 5.751629 4.999781 2.170747 2.878150 2.329431 21 22 23 21 C 0.000000 22 H 1.125950 0.000000 23 H 1.121934 1.848871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.286457 1.375489 0.315855 2 6 0 1.374673 -1.342645 0.287921 3 6 0 0.913385 -0.707473 1.435745 4 6 0 0.844802 0.693847 1.424523 5 1 0 1.141191 2.467969 0.253303 6 1 0 1.300294 -2.440366 0.199657 7 1 0 0.447849 -1.278047 2.252992 8 1 0 0.298940 1.217778 2.224590 9 6 0 -0.332164 0.740482 -1.016595 10 1 0 0.029731 1.444056 -1.771764 11 6 0 -0.278822 -0.662665 -1.047016 12 1 0 0.175806 -1.294437 -1.804945 13 6 0 -1.536445 1.106703 -0.215061 14 6 0 -1.434953 -1.168229 -0.253856 15 8 0 -1.869499 -2.276194 0.020873 16 8 0 -2.077991 2.160761 0.081206 17 8 0 -2.156111 -0.070848 0.254975 18 6 0 2.392799 0.826624 -0.531896 19 1 0 3.377124 1.199418 -0.128005 20 1 0 2.339888 1.267325 -1.563512 21 6 0 2.428712 -0.696645 -0.543146 22 1 0 3.388598 -1.024929 -0.054667 23 1 0 2.378720 -1.061449 -1.602936 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2544134 0.8428781 0.6423484 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 467.2093291357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 -0.007575 -0.003705 -0.020010 Ang= -2.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498865823617E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.015983164 0.010251342 0.005134974 2 6 -0.007033061 0.008507703 0.007992328 3 6 0.005239740 -0.012712290 -0.002268788 4 6 -0.007957919 0.003252527 0.001694764 5 1 0.000196253 -0.002011632 -0.002000146 6 1 0.000138678 -0.000221332 -0.004019530 7 1 0.000007841 -0.000202826 -0.000167800 8 1 -0.000570950 0.000584266 0.000505643 9 6 -0.004293105 -0.014436468 -0.002847778 10 1 0.000830945 0.000456485 0.004961429 11 6 -0.001333172 0.005044126 -0.011306157 12 1 0.003439981 -0.001212029 0.002088895 13 6 -0.002839642 0.002492140 0.000693557 14 6 -0.000383342 0.000169871 0.002372144 15 8 0.001288612 0.001710106 -0.000745702 16 8 0.000206408 -0.002435601 0.002414511 17 8 0.002138667 0.001469716 -0.002043456 18 6 -0.004538206 0.002761559 -0.002670150 19 1 -0.003060535 0.001633858 -0.000256462 20 1 -0.002403409 -0.004926952 -0.000421509 21 6 -0.001670778 0.002691647 -0.003908432 22 1 0.006873817 -0.003199885 0.000606958 23 1 -0.000259987 0.000333670 0.004190706 ------------------------------------------------------------------- Cartesian Forces: Max 0.015983164 RMS 0.004707560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013370791 RMS 0.003168460 Search for a saddle point. Step number 17 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28133 -0.00169 0.00849 0.01033 0.01042 Eigenvalues --- 0.01383 0.01563 0.01682 0.01855 0.02219 Eigenvalues --- 0.02368 0.02746 0.02802 0.03062 0.03464 Eigenvalues --- 0.03791 0.04336 0.04612 0.04748 0.05048 Eigenvalues --- 0.06389 0.06446 0.07563 0.08331 0.08873 Eigenvalues --- 0.09808 0.09909 0.10798 0.11142 0.11343 Eigenvalues --- 0.12157 0.14767 0.15375 0.16334 0.16979 Eigenvalues --- 0.18983 0.19681 0.21251 0.23616 0.25006 Eigenvalues --- 0.27480 0.30930 0.32003 0.33036 0.34972 Eigenvalues --- 0.35363 0.35960 0.36355 0.37556 0.39683 Eigenvalues --- 0.40591 0.40854 0.40985 0.42249 0.45380 Eigenvalues --- 0.48602 0.49661 0.53121 0.59362 0.68959 Eigenvalues --- 0.95576 0.97361 1.23269 Eigenvectors required to have negative eigenvalues: R1 R11 A41 A16 R4 1 -0.26419 -0.26375 0.25090 0.23539 -0.22435 R13 R7 A34 A20 R16 1 0.22283 0.20211 0.20176 0.19598 0.19267 RFO step: Lambda0=1.564348417D-03 Lambda=-5.74775118D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09382303 RMS(Int)= 0.00605024 Iteration 2 RMS(Cart)= 0.01338203 RMS(Int)= 0.00125971 Iteration 3 RMS(Cart)= 0.00010773 RMS(Int)= 0.00125866 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00125866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59715 0.00832 0.00000 0.06999 0.07046 2.66760 R2 2.08601 -0.00035 0.00000 -0.00038 -0.00038 2.08563 R3 2.83076 -0.00720 0.00000 -0.02812 -0.02816 2.80261 R4 2.62783 -0.00712 0.00000 -0.00118 -0.00134 2.62649 R5 2.08583 -0.00137 0.00000 -0.00016 -0.00016 2.08567 R6 2.81499 0.00167 0.00000 0.02234 0.02216 2.83714 R7 2.65136 0.00570 0.00000 -0.01132 -0.01101 2.64035 R8 2.07885 -0.00002 0.00000 0.00281 0.00281 2.08166 R9 2.08091 0.00066 0.00000 -0.00021 -0.00021 2.08070 R10 2.06687 0.00039 0.00000 0.00023 -0.00034 2.06653 R11 2.65410 -0.00960 0.00000 0.00577 0.00353 2.65763 R12 2.81998 0.00000 0.00000 0.00100 0.00092 2.82090 R13 4.39597 0.00240 0.00000 -0.11369 -0.11226 4.28372 R14 2.05301 0.00269 0.00000 0.00319 0.00175 2.05476 R15 2.81648 -0.00110 0.00000 -0.00388 -0.00416 2.81232 R16 4.20349 0.00328 0.00000 0.11683 0.11570 4.31919 R17 2.30832 -0.00336 0.00000 -0.00043 -0.00043 2.30789 R18 2.66682 -0.00336 0.00000 -0.01242 -0.01186 2.65496 R19 2.30817 -0.00226 0.00000 -0.00035 -0.00035 2.30782 R20 2.66124 0.00008 0.00000 0.00986 0.01029 2.67153 R21 2.13045 -0.00019 0.00000 0.00270 0.00270 2.13315 R22 2.12226 -0.00024 0.00000 -0.00805 -0.00761 2.11465 R23 2.87944 -0.00060 0.00000 -0.00654 -0.00528 2.87416 R24 2.12774 0.00107 0.00000 0.00554 0.00554 2.13328 R25 2.12015 0.00099 0.00000 0.00361 0.00437 2.12452 A1 2.08780 0.00238 0.00000 -0.00162 -0.00092 2.08688 A2 2.10847 -0.00196 0.00000 -0.01964 -0.02144 2.08703 A3 2.01280 0.00051 0.00000 0.01625 0.01707 2.02986 A4 2.09199 -0.00091 0.00000 -0.00128 -0.00067 2.09132 A5 2.09110 0.00188 0.00000 -0.00812 -0.00935 2.08175 A6 2.02012 -0.00015 0.00000 0.01966 0.02010 2.04022 A7 2.05536 0.00222 0.00000 0.01688 0.01527 2.07062 A8 2.11376 -0.00100 0.00000 -0.00566 -0.00505 2.10871 A9 2.09820 -0.00102 0.00000 -0.00696 -0.00630 2.09190 A10 2.07843 -0.00372 0.00000 -0.01142 -0.01228 2.06615 A11 2.10531 0.00200 0.00000 -0.00144 -0.00098 2.10433 A12 2.08706 0.00146 0.00000 0.01221 0.01264 2.09970 A13 2.23336 -0.00256 0.00000 -0.04854 -0.05094 2.18242 A14 2.07146 0.00167 0.00000 0.03046 0.03276 2.10422 A15 1.86237 0.00189 0.00000 0.00630 0.00654 1.86891 A16 1.79047 0.00687 0.00000 -0.06746 -0.07072 1.71974 A17 2.22935 -0.00123 0.00000 0.01754 0.01395 2.24330 A18 1.87329 0.00014 0.00000 -0.00722 -0.00633 1.86696 A19 2.09281 0.00197 0.00000 0.00286 0.00521 2.09801 A20 1.86519 0.00229 0.00000 0.02892 0.02407 1.88926 A21 2.34595 0.00103 0.00000 0.00153 0.00177 2.34772 A22 1.90549 -0.00075 0.00000 -0.00329 -0.00377 1.90172 A23 2.03150 -0.00029 0.00000 0.00185 0.00208 2.03358 A24 2.35092 0.00019 0.00000 0.00488 0.00526 2.35619 A25 1.90201 -0.00011 0.00000 0.00102 0.00023 1.90224 A26 2.03018 -0.00008 0.00000 -0.00599 -0.00561 2.02457 A27 1.88075 -0.00114 0.00000 0.00278 0.00276 1.88351 A28 1.89751 -0.00534 0.00000 -0.05726 -0.05695 1.84056 A29 1.91907 0.00180 0.00000 0.03641 0.03682 1.95589 A30 1.96913 0.00540 0.00000 0.04612 0.04400 2.01312 A31 1.81364 0.00274 0.00000 0.01283 0.01313 1.82676 A32 1.88876 0.00194 0.00000 0.02604 0.02653 1.91529 A33 1.96776 -0.00686 0.00000 -0.06828 -0.06585 1.90192 A34 1.73031 0.00943 0.00000 0.05706 0.05602 1.78633 A35 1.99625 -0.00330 0.00000 -0.03088 -0.03428 1.96198 A36 1.80775 0.00197 0.00000 0.07335 0.07500 1.88275 A37 1.93313 0.00339 0.00000 0.01595 0.01606 1.94919 A38 1.88427 0.00223 0.00000 0.01540 0.01544 1.89971 A39 1.90814 0.00003 0.00000 0.02064 0.02417 1.93231 A40 1.93156 -0.00448 0.00000 -0.09839 -0.09962 1.83195 A41 1.73551 0.01337 0.00000 -0.03351 -0.03289 1.70262 D1 3.03146 -0.00292 0.00000 -0.01011 -0.00979 3.02167 D2 0.05906 -0.00130 0.00000 -0.00693 -0.00689 0.05217 D3 -0.53297 -0.00026 0.00000 -0.01983 -0.01965 -0.55262 D4 2.77782 0.00136 0.00000 -0.01664 -0.01676 2.76106 D5 -1.56000 -0.00318 0.00000 -0.11360 -0.11280 -1.67280 D6 2.74834 -0.00449 0.00000 -0.11697 -0.11538 2.63296 D7 0.53524 -0.00096 0.00000 -0.09065 -0.09196 0.44328 D8 1.17591 -0.00016 0.00000 -0.12657 -0.12610 1.04981 D9 -0.79893 -0.00147 0.00000 -0.12994 -0.12869 -0.92761 D10 -3.01203 0.00206 0.00000 -0.10362 -0.10526 -3.11729 D11 -2.98025 0.00055 0.00000 0.02752 0.02776 -2.95249 D12 -0.02879 0.00162 0.00000 0.05207 0.05212 0.02333 D13 0.59790 -0.00153 0.00000 -0.00381 -0.00394 0.59396 D14 -2.73383 -0.00046 0.00000 0.02074 0.02042 -2.71341 D15 -0.54522 -0.00064 0.00000 -0.10870 -0.10688 -0.65210 D16 1.50099 0.00164 0.00000 -0.05917 -0.05854 1.44245 D17 -2.71086 -0.00087 0.00000 -0.12553 -0.12548 -2.83634 D18 3.01564 -0.00242 0.00000 -0.13407 -0.13292 2.88271 D19 -1.22134 -0.00014 0.00000 -0.08455 -0.08458 -1.30592 D20 0.85000 -0.00266 0.00000 -0.15090 -0.15152 0.69848 D21 -0.04939 0.00254 0.00000 0.07562 0.07519 0.02580 D22 2.92481 0.00100 0.00000 0.07115 0.07097 2.99578 D23 -3.00261 0.00148 0.00000 0.05117 0.05096 -2.95166 D24 -0.02842 -0.00006 0.00000 0.04671 0.04674 0.01832 D25 -1.24577 0.00265 0.00000 0.08820 0.08967 -1.15610 D26 2.46466 -0.00034 0.00000 0.11035 0.11110 2.57576 D27 0.05735 0.00013 0.00000 0.05296 0.05215 0.10951 D28 -2.63765 -0.00258 0.00000 0.02199 0.01977 -2.61788 D29 2.68299 0.00298 0.00000 0.04169 0.04293 2.72592 D30 -0.01201 0.00028 0.00000 0.01072 0.01054 -0.00147 D31 -0.40127 0.00049 0.00000 -0.04242 -0.04286 -0.44413 D32 2.71505 0.00034 0.00000 -0.03784 -0.03830 2.67675 D33 -3.08348 -0.00056 0.00000 -0.00561 -0.00534 -3.08881 D34 0.03284 -0.00071 0.00000 -0.00103 -0.00078 0.03206 D35 -0.34841 -0.00787 0.00000 -0.19429 -0.19457 -0.54298 D36 1.23896 -0.00362 0.00000 0.12714 0.12322 1.36218 D37 -2.39831 -0.00115 0.00000 0.16000 0.15725 -2.24106 D38 3.11558 0.00037 0.00000 -0.02579 -0.02600 3.08958 D39 -0.01252 0.00027 0.00000 -0.01700 -0.01687 -0.02939 D40 0.37903 -0.00115 0.00000 -0.05864 -0.05816 0.32087 D41 -2.74907 -0.00126 0.00000 -0.04984 -0.04903 -2.79810 D42 0.37903 -0.00100 0.00000 -0.19726 -0.19532 0.18371 D43 -0.04064 0.00095 0.00000 -0.00953 -0.00972 -0.05036 D44 3.08080 0.00085 0.00000 -0.00586 -0.00608 3.07472 D45 0.03304 -0.00073 0.00000 0.01634 0.01649 0.04953 D46 -3.09785 -0.00081 0.00000 0.02323 0.02358 -3.07427 D47 -0.60211 -0.00882 0.00000 0.11781 0.11937 -0.48274 D48 -2.63039 -0.00490 0.00000 0.16074 0.16171 -2.46868 D49 1.61176 -0.00547 0.00000 0.15563 0.15495 1.76671 D50 -0.00628 0.00047 0.00000 0.13901 0.13937 0.13309 D51 -2.00811 -0.00154 0.00000 0.05591 0.05651 -1.95160 D52 2.17265 0.00253 0.00000 0.15366 0.15389 2.32654 D53 2.09399 -0.00150 0.00000 0.11390 0.11424 2.20823 D54 0.09215 -0.00352 0.00000 0.03079 0.03138 0.12353 D55 -2.01027 0.00055 0.00000 0.12854 0.12876 -1.88151 D56 -2.19323 -0.00078 0.00000 0.10773 0.10909 -2.08414 D57 2.08812 -0.00279 0.00000 0.02463 0.02623 2.11435 D58 -0.01430 0.00128 0.00000 0.12238 0.12361 0.10931 D59 0.61457 0.00043 0.00000 0.13633 0.13697 0.75154 D60 -1.60063 0.00222 0.00000 0.14943 0.15157 -1.44906 D61 2.60928 0.00218 0.00000 0.17741 0.17772 2.78700 Item Value Threshold Converged? Maximum Force 0.013371 0.000015 NO RMS Force 0.003168 0.000010 NO Maximum Displacement 0.410862 0.000060 NO RMS Displacement 0.098004 0.000040 NO Predicted change in Energy=-3.755834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787323 6.364529 -1.586472 2 6 0 -4.434362 4.062252 -0.260174 3 6 0 -5.396931 5.060853 -0.349699 4 6 0 -5.071139 6.247612 -1.011266 5 1 0 -3.547759 7.243258 -2.209795 6 1 0 -4.718279 3.056395 0.094471 7 1 0 -6.439322 4.868471 -0.049933 8 1 0 -5.848435 6.999236 -1.219107 9 6 0 -3.998130 4.815288 -3.163485 10 1 0 -3.059680 5.158289 -3.607933 11 6 0 -4.175119 3.590337 -2.495642 12 1 0 -3.425487 2.848253 -2.231727 13 6 0 -5.307252 5.166979 -3.788649 14 6 0 -5.591295 3.182926 -2.703588 15 8 0 -6.264289 2.211186 -2.396604 16 8 0 -5.697156 6.075626 -4.505494 17 8 0 -6.251563 4.181467 -3.455617 18 6 0 -2.636914 5.672694 -0.956049 19 1 0 -2.143737 6.446721 -0.298870 20 1 0 -1.852358 5.394640 -1.703965 21 6 0 -2.988720 4.445646 -0.129101 22 1 0 -2.786768 4.668988 0.958884 23 1 0 -2.307055 3.587764 -0.380707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.734631 0.000000 3 C 2.412471 1.389877 0.000000 4 C 1.411636 2.396960 1.397214 0.000000 5 H 1.103669 3.834825 3.412079 2.179098 0.000000 6 H 3.825703 1.103690 2.162339 3.395737 4.920323 7 H 3.410607 2.171188 1.101567 2.167514 4.320388 8 H 2.187692 3.397798 2.171878 1.101057 2.516768 9 C 2.220711 3.030936 3.151878 2.799097 2.647149 10 H 2.463896 3.781340 4.011025 3.460530 2.557363 11 C 2.945015 2.299397 2.874076 3.172905 3.717407 12 H 3.593254 2.525598 3.510587 3.969047 4.396760 13 C 2.931534 3.799012 3.441755 2.989543 3.146352 14 C 3.824247 2.842882 3.017480 3.539324 4.572326 15 O 4.903258 3.367404 3.614241 4.431197 5.721555 16 O 3.500231 4.865292 4.288418 3.554026 3.354625 17 O 3.785755 3.677946 3.339228 3.411335 4.270503 18 C 1.483075 2.511689 2.891315 2.501806 2.206398 19 H 2.089509 3.306683 3.536450 3.019409 2.501476 20 H 2.167621 3.244462 3.809127 3.401168 2.558835 21 C 2.538467 1.501350 2.495321 2.891672 3.531069 22 H 3.217889 2.137475 2.945997 3.404688 4.152891 23 H 3.369790 2.182912 3.423198 3.887487 4.271714 6 7 8 9 10 6 H 0.000000 7 H 2.503290 0.000000 8 H 4.306825 2.501255 0.000000 9 C 3.771816 3.956824 3.460327 0.000000 10 H 4.569103 4.915826 4.107643 1.093559 0.000000 11 C 2.699778 3.569557 4.006261 1.406358 2.222581 12 H 2.669426 4.233759 4.911898 2.250626 2.713673 13 C 4.458708 3.917740 3.201967 1.492755 2.254842 14 C 2.933820 3.256087 4.102930 2.326862 3.336011 15 O 3.051226 3.549460 4.948218 3.536232 4.519099 16 O 5.588706 4.675474 3.417057 2.505221 2.933156 17 O 4.027390 3.479355 3.619988 2.359032 3.341481 18 C 3.504381 3.990755 3.484650 2.731452 2.734197 19 H 4.275195 4.583109 3.857058 3.782376 3.667275 20 H 4.112817 4.904378 4.333412 2.658982 2.266845 21 C 2.229658 3.477313 3.985839 3.219166 3.551784 22 H 2.660526 3.794557 4.421257 4.299154 4.601056 23 H 2.514388 4.338808 4.988229 3.480000 3.667149 11 12 13 14 15 11 C 0.000000 12 H 1.087331 0.000000 13 C 2.332250 3.367719 0.000000 14 C 1.488214 2.241736 2.279146 0.000000 15 O 2.505294 2.914076 3.404471 1.221245 0.000000 16 O 3.540164 4.554825 1.221283 3.409661 4.438802 17 O 2.362754 3.355901 1.404944 1.413713 2.236891 18 C 3.012080 3.197916 3.925567 4.240425 5.216808 19 H 4.136574 4.281097 4.880996 5.321718 6.270502 20 H 3.045896 3.039302 4.041538 4.457643 5.484457 21 C 2.782016 2.676465 4.391834 3.872447 4.567684 22 H 3.876178 3.728678 5.398139 4.846386 5.421554 23 H 2.821811 2.285617 4.807199 4.043007 4.649571 16 17 18 19 20 16 O 0.000000 17 O 2.235497 0.000000 18 C 4.703828 4.640828 0.000000 19 H 5.519074 5.654260 1.128816 0.000000 20 H 4.805703 4.888055 1.119027 1.779345 0.000000 21 C 5.398637 4.667081 1.520939 2.178789 2.161506 22 H 6.348891 5.632966 2.167222 2.270632 2.913839 23 H 5.890340 5.036536 2.187865 2.864787 2.285292 21 22 23 21 C 0.000000 22 H 1.128883 0.000000 23 H 1.124248 1.787085 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346312 1.407103 0.179676 2 6 0 1.322273 -1.316515 0.423667 3 6 0 0.931033 -0.555883 1.519170 4 6 0 0.955107 0.836877 1.410333 5 1 0 1.263893 2.498038 0.034228 6 1 0 1.143892 -2.405687 0.419795 7 1 0 0.463096 -1.029361 2.396840 8 1 0 0.523822 1.463869 2.206073 9 6 0 -0.367910 0.720043 -1.053590 10 1 0 -0.031199 1.373882 -1.862906 11 6 0 -0.306190 -0.684843 -1.071768 12 1 0 0.152348 -1.333145 -1.814557 13 6 0 -1.542230 1.096476 -0.212407 14 6 0 -1.438156 -1.180097 -0.242216 15 8 0 -1.881603 -2.281286 0.044451 16 8 0 -2.072418 2.153136 0.094029 17 8 0 -2.136446 -0.072716 0.291343 18 6 0 2.336593 0.703636 -0.671199 19 1 0 3.333834 1.168809 -0.419506 20 1 0 2.187913 0.923107 -1.758373 21 6 0 2.408775 -0.803034 -0.476280 22 1 0 3.400969 -1.062567 -0.004506 23 1 0 2.411536 -1.332603 -1.467986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2321732 0.8357775 0.6441448 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 465.9113028914 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 0.026805 -0.008041 0.004903 Ang= 3.26 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) = -0.490772694086E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-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 -0.029765785 0.003377033 0.018429006 2 6 0.003245698 0.009084251 0.011064788 3 6 0.006572418 -0.018510482 0.000606159 4 6 0.030491382 0.010359065 -0.021322341 5 1 -0.001133523 -0.003824897 -0.001757886 6 1 0.001786196 0.001028342 -0.002977237 7 1 0.000266361 -0.000575417 -0.000807041 8 1 0.001171481 -0.000435641 -0.000193937 9 6 -0.000179165 -0.021567995 -0.000347480 10 1 -0.000601346 0.004733037 0.004160228 11 6 -0.007313009 0.012932435 -0.012084578 12 1 0.002443139 0.001789734 0.003863423 13 6 0.000957985 0.003483251 0.002002161 14 6 -0.001903860 0.001146329 0.002040937 15 8 0.001281736 0.002073980 -0.000270721 16 8 0.000692330 -0.001598686 0.001653660 17 8 0.000268055 -0.003127361 -0.000281830 18 6 0.007429843 0.001957669 0.003232980 19 1 0.000266244 -0.001543689 0.002757697 20 1 -0.000475810 -0.000116445 -0.004752561 21 6 -0.009697582 -0.001492260 -0.001841321 22 1 -0.002498031 -0.000259920 -0.000983777 23 1 -0.003304756 0.001087667 -0.002190330 ------------------------------------------------------------------- Cartesian Forces: Max 0.030491382 RMS 0.008107546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032459529 RMS 0.004249685 Search for a saddle point. Step number 18 out of a maximum of 137 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 --- -0.26765 -0.00233 0.00850 0.01029 0.01085 Eigenvalues --- 0.01408 0.01560 0.01770 0.01860 0.02295 Eigenvalues --- 0.02385 0.02756 0.02791 0.03013 0.03467 Eigenvalues --- 0.03841 0.04290 0.04531 0.04739 0.05045 Eigenvalues --- 0.06383 0.06419 0.07531 0.08289 0.08921 Eigenvalues --- 0.09840 0.09944 0.10828 0.11141 0.11350 Eigenvalues --- 0.12150 0.14276 0.15252 0.16301 0.16763 Eigenvalues --- 0.18949 0.19562 0.20751 0.23729 0.25041 Eigenvalues --- 0.27458 0.30900 0.31809 0.32830 0.34946 Eigenvalues --- 0.35301 0.35945 0.36350 0.37548 0.39521 Eigenvalues --- 0.40544 0.40806 0.40922 0.42249 0.45338 Eigenvalues --- 0.48528 0.49410 0.53057 0.59325 0.68747 Eigenvalues --- 0.95580 0.97358 1.22070 Eigenvectors required to have negative eigenvalues: R11 R1 A34 A41 A20 1 -0.25814 -0.25101 0.23119 0.23026 0.22359 R4 A16 R13 R16 R7 1 -0.22204 0.21817 0.21750 0.20729 0.19838 RFO step: Lambda0=2.131362834D-03 Lambda=-5.38553459D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09326342 RMS(Int)= 0.00502964 Iteration 2 RMS(Cart)= 0.01059009 RMS(Int)= 0.00099094 Iteration 3 RMS(Cart)= 0.00006096 RMS(Int)= 0.00099045 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00099045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66760 -0.03246 0.00000 -0.02313 -0.02270 2.64490 R2 2.08563 -0.00230 0.00000 -0.00192 -0.00192 2.08371 R3 2.80261 0.00145 0.00000 0.01188 0.01155 2.81415 R4 2.62649 -0.01334 0.00000 0.00307 0.00326 2.62975 R5 2.08567 -0.00235 0.00000 -0.00125 -0.00125 2.08442 R6 2.83714 -0.01480 0.00000 -0.01189 -0.01208 2.82506 R7 2.64035 0.01154 0.00000 -0.00060 0.00005 2.64040 R8 2.08166 -0.00037 0.00000 -0.00110 -0.00110 2.08056 R9 2.08070 -0.00109 0.00000 -0.00066 -0.00066 2.08004 R10 2.06653 0.00167 0.00000 0.00192 0.00093 2.06745 R11 2.65763 -0.01455 0.00000 0.00679 0.00500 2.66263 R12 2.82090 -0.00111 0.00000 -0.00263 -0.00277 2.81813 R13 4.28372 0.00084 0.00000 0.06545 0.06592 4.34964 R14 2.05476 0.00334 0.00000 0.00764 0.00695 2.06171 R15 2.81232 -0.00097 0.00000 0.00114 0.00105 2.81336 R16 4.31919 0.00062 0.00000 -0.15758 -0.15779 4.16140 R17 2.30789 -0.00238 0.00000 -0.00098 -0.00098 2.30691 R18 2.65496 0.00028 0.00000 0.00414 0.00446 2.65942 R19 2.30782 -0.00242 0.00000 -0.00104 -0.00104 2.30678 R20 2.67153 -0.00343 0.00000 -0.00658 -0.00624 2.66529 R21 2.13315 0.00066 0.00000 -0.00260 -0.00260 2.13055 R22 2.11465 0.00120 0.00000 0.00217 0.00297 2.11763 R23 2.87416 -0.00135 0.00000 -0.00073 0.00002 2.87418 R24 2.13328 -0.00145 0.00000 -0.00390 -0.00390 2.12938 R25 2.12452 -0.00427 0.00000 -0.00436 -0.00421 2.12031 A1 2.08688 -0.00116 0.00000 0.00324 0.00399 2.09087 A2 2.08703 0.00284 0.00000 0.00106 -0.00082 2.08621 A3 2.02986 -0.00026 0.00000 -0.00083 0.00014 2.03001 A4 2.09132 0.00199 0.00000 -0.00061 0.00007 2.09139 A5 2.08175 0.00024 0.00000 0.01382 0.01262 2.09437 A6 2.04022 -0.00085 0.00000 -0.01127 -0.01069 2.02953 A7 2.07062 -0.00023 0.00000 -0.00332 -0.00405 2.06657 A8 2.10871 -0.00025 0.00000 -0.00220 -0.00186 2.10685 A9 2.09190 0.00048 0.00000 0.00474 0.00512 2.09701 A10 2.06615 0.00084 0.00000 -0.00202 -0.00249 2.06366 A11 2.10433 -0.00116 0.00000 0.00170 0.00193 2.10626 A12 2.09970 0.00034 0.00000 -0.00005 0.00023 2.09993 A13 2.18242 0.00361 0.00000 0.02309 0.02039 2.20281 A14 2.10422 -0.00173 0.00000 -0.00996 -0.00779 2.09643 A15 1.86891 -0.00022 0.00000 -0.00343 -0.00294 1.86597 A16 1.71974 0.00449 0.00000 0.07104 0.06784 1.78758 A17 2.24330 -0.00308 0.00000 -0.01748 -0.02012 2.22318 A18 1.86696 0.00326 0.00000 0.00080 0.00112 1.86808 A19 2.09801 0.00032 0.00000 -0.00242 -0.00131 2.09671 A20 1.88926 0.00435 0.00000 -0.05013 -0.05233 1.83693 A21 2.34772 -0.00029 0.00000 0.00158 0.00184 2.34956 A22 1.90172 0.00053 0.00000 0.00221 0.00169 1.90341 A23 2.03358 -0.00023 0.00000 -0.00373 -0.00348 2.03011 A24 2.35619 0.00027 0.00000 -0.00244 -0.00221 2.35398 A25 1.90224 -0.00069 0.00000 0.00091 0.00044 1.90268 A26 2.02457 0.00041 0.00000 0.00164 0.00186 2.02643 A27 1.88351 -0.00282 0.00000 0.00080 0.00068 1.88418 A28 1.84056 0.00288 0.00000 0.02004 0.02096 1.86152 A29 1.95589 -0.00241 0.00000 -0.02090 -0.02083 1.93507 A30 2.01312 -0.00314 0.00000 -0.01910 -0.02215 1.99097 A31 1.82676 0.00164 0.00000 0.01892 0.01812 1.84488 A32 1.91529 -0.00090 0.00000 -0.00996 -0.01003 1.90526 A33 1.90192 0.00237 0.00000 0.01467 0.01739 1.91930 A34 1.78633 -0.00443 0.00000 -0.06437 -0.06355 1.72278 A35 1.96198 0.00214 0.00000 0.01966 0.01669 1.97866 A36 1.88275 0.00057 0.00000 -0.00791 -0.00666 1.87609 A37 1.94919 -0.00488 0.00000 -0.02388 -0.02405 1.92514 A38 1.89971 -0.00113 0.00000 0.00282 0.00269 1.90240 A39 1.93231 0.00102 0.00000 -0.01498 -0.01201 1.92031 A40 1.83195 0.00235 0.00000 0.02548 0.02463 1.85657 A41 1.70262 -0.00453 0.00000 0.06215 0.06232 1.76494 D1 3.02167 -0.00120 0.00000 -0.03715 -0.03667 2.98500 D2 0.05217 -0.00138 0.00000 -0.03469 -0.03454 0.01763 D3 -0.55262 0.00242 0.00000 -0.02842 -0.02798 -0.58060 D4 2.76106 0.00224 0.00000 -0.02596 -0.02584 2.73522 D5 -1.67280 -0.00057 0.00000 0.13462 0.13508 -1.53772 D6 2.63296 -0.00297 0.00000 0.11102 0.11218 2.74514 D7 0.44328 -0.00154 0.00000 0.12482 0.12378 0.56706 D8 1.04981 0.00269 0.00000 0.14404 0.14442 1.19423 D9 -0.92761 0.00028 0.00000 0.12045 0.12153 -0.80609 D10 -3.11729 0.00172 0.00000 0.13425 0.13312 -2.98418 D11 -2.95249 0.00124 0.00000 -0.00513 -0.00511 -2.95760 D12 0.02333 0.00134 0.00000 -0.01007 -0.00998 0.01335 D13 0.59396 -0.00236 0.00000 -0.00793 -0.00827 0.58569 D14 -2.71341 -0.00226 0.00000 -0.01287 -0.01314 -2.72655 D15 -0.65210 0.00318 0.00000 0.10180 0.10312 -0.54898 D16 1.44245 0.00345 0.00000 0.11206 0.11225 1.55470 D17 -2.83634 0.00398 0.00000 0.12521 0.12507 -2.71127 D18 2.88271 -0.00096 0.00000 0.09687 0.09785 2.98057 D19 -1.30592 -0.00068 0.00000 0.10713 0.10698 -1.19894 D20 0.69848 -0.00015 0.00000 0.12028 0.11979 0.81827 D21 0.02580 0.00037 0.00000 -0.03222 -0.03240 -0.00660 D22 2.99578 0.00040 0.00000 -0.03449 -0.03436 2.96142 D23 -2.95166 0.00034 0.00000 -0.02666 -0.02688 -2.97854 D24 0.01832 0.00037 0.00000 -0.02893 -0.02884 -0.01052 D25 -1.15610 0.00165 0.00000 -0.09265 -0.09177 -1.24787 D26 2.57576 -0.00171 0.00000 -0.11163 -0.11138 2.46438 D27 0.10951 -0.00016 0.00000 -0.06689 -0.06736 0.04215 D28 -2.61788 -0.00189 0.00000 -0.01717 -0.01866 -2.63654 D29 2.72592 0.00219 0.00000 -0.05327 -0.05241 2.67351 D30 -0.00147 0.00047 0.00000 -0.00355 -0.00372 -0.00519 D31 -0.44413 0.00251 0.00000 0.00974 0.00925 -0.43488 D32 2.67675 0.00301 0.00000 0.01386 0.01335 2.69009 D33 -3.08881 -0.00162 0.00000 -0.01498 -0.01467 -3.10349 D34 0.03206 -0.00112 0.00000 -0.01086 -0.01058 0.02148 D35 -0.54298 0.00136 0.00000 0.16455 0.16258 -0.38040 D36 1.36218 -0.00121 0.00000 -0.08943 -0.09185 1.27033 D37 -2.24106 0.00114 0.00000 -0.14487 -0.14650 -2.38757 D38 3.08958 0.00014 0.00000 0.02346 0.02322 3.11280 D39 -0.02939 0.00030 0.00000 0.01668 0.01673 -0.01266 D40 0.32087 -0.00036 0.00000 0.07260 0.07311 0.39398 D41 -2.79810 -0.00020 0.00000 0.06581 0.06662 -2.73149 D42 0.18371 -0.00109 0.00000 0.15381 0.15442 0.33812 D43 -0.05036 0.00138 0.00000 0.02117 0.02097 -0.02939 D44 3.07472 0.00178 0.00000 0.02451 0.02428 3.09900 D45 0.04953 -0.00115 0.00000 -0.02352 -0.02338 0.02615 D46 -3.07427 -0.00103 0.00000 -0.02880 -0.02845 -3.10272 D47 -0.48274 0.00156 0.00000 -0.09884 -0.09744 -0.58018 D48 -2.46868 -0.00163 0.00000 -0.12324 -0.12222 -2.59090 D49 1.76671 -0.00256 0.00000 -0.12850 -0.12881 1.63790 D50 0.13309 0.00088 0.00000 -0.14906 -0.14851 -0.01542 D51 -1.95160 -0.00042 0.00000 -0.15334 -0.15254 -2.10414 D52 2.32654 -0.00315 0.00000 -0.17735 -0.17703 2.14951 D53 2.20823 0.00184 0.00000 -0.14331 -0.14347 2.06476 D54 0.12353 0.00054 0.00000 -0.14758 -0.14749 -0.02396 D55 -1.88151 -0.00219 0.00000 -0.17160 -0.17198 -2.05350 D56 -2.08414 0.00460 0.00000 -0.11813 -0.11774 -2.20188 D57 2.11435 0.00330 0.00000 -0.12240 -0.12176 1.99259 D58 0.10931 0.00057 0.00000 -0.14641 -0.14625 -0.03695 D59 0.75154 -0.00150 0.00000 -0.13630 -0.13721 0.61433 D60 -1.44906 -0.00140 0.00000 -0.13259 -0.13226 -1.58133 D61 2.78700 -0.00190 0.00000 -0.14284 -0.14324 2.64376 Item Value Threshold Converged? Maximum Force 0.032460 0.000015 NO RMS Force 0.004250 0.000010 NO Maximum Displacement 0.329939 0.000060 NO RMS Displacement 0.088471 0.000040 NO Predicted change in Energy=-2.528173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.804890 6.342493 -1.617700 2 6 0 -4.388339 4.047400 -0.276527 3 6 0 -5.377282 5.021492 -0.374972 4 6 0 -5.083335 6.199641 -1.066234 5 1 0 -3.590062 7.188724 -2.291189 6 1 0 -4.642073 3.044745 0.106844 7 1 0 -6.410897 4.807072 -0.062201 8 1 0 -5.883545 6.914811 -1.310679 9 6 0 -3.980105 4.781321 -3.108126 10 1 0 -3.019276 5.095523 -3.526488 11 6 0 -4.236708 3.575129 -2.426553 12 1 0 -3.521466 2.789597 -2.178227 13 6 0 -5.253044 5.183196 -3.773011 14 6 0 -5.666841 3.236043 -2.663546 15 8 0 -6.397975 2.313155 -2.341338 16 8 0 -5.585638 6.102933 -4.503583 17 8 0 -6.251063 4.240837 -3.462500 18 6 0 -2.634360 5.737566 -0.923729 19 1 0 -2.262364 6.506257 -0.187623 20 1 0 -1.788938 5.569236 -1.639738 21 6 0 -2.951223 4.448184 -0.181848 22 1 0 -2.708769 4.584178 0.910143 23 1 0 -2.290879 3.619879 -0.551694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721509 0.000000 3 C 2.400382 1.391601 0.000000 4 C 1.399623 2.395578 1.397241 0.000000 5 H 1.102653 3.816284 3.400432 2.169946 0.000000 6 H 3.814456 1.103028 2.163379 3.394730 4.902025 7 H 3.401231 2.171124 1.100983 2.170197 4.312513 8 H 2.177755 3.395167 2.171752 1.100708 2.509281 9 C 2.165486 2.953515 3.078947 2.719939 2.571985 10 H 2.411555 3.679015 3.936715 3.395919 2.496648 11 C 2.915307 2.206500 2.757146 3.074948 3.673492 12 H 3.607990 2.439263 3.417182 3.912079 4.401112 13 C 2.843674 3.776659 3.404152 2.896309 2.997240 14 C 3.769707 2.826788 2.917061 3.416840 4.480552 15 O 4.845958 3.362988 3.499071 4.296387 5.626550 16 O 3.399526 4.850438 4.272980 3.475203 3.171112 17 O 3.715374 3.695617 3.302384 3.307958 4.140402 18 C 1.489185 2.520312 2.887475 2.496256 2.211147 19 H 2.109817 3.251715 3.455769 2.970496 2.579445 20 H 2.159276 3.306239 3.843939 3.402847 2.508221 21 C 2.525634 1.494957 2.500348 2.897523 3.516815 22 H 3.268508 2.125387 2.993948 3.486308 4.220055 23 H 3.292601 2.158200 3.394352 3.836369 4.177364 6 7 8 9 10 6 H 0.000000 7 H 2.502621 0.000000 8 H 4.304421 2.505866 0.000000 9 C 3.713480 3.897060 3.377229 0.000000 10 H 4.476636 4.856706 4.052611 1.094049 0.000000 11 C 2.619872 3.440195 3.887251 1.409002 2.236873 12 H 2.557814 4.110546 4.832127 2.245447 2.717959 13 C 4.472084 3.905408 3.075565 1.491291 2.249040 14 C 2.960036 3.128698 3.925627 2.330368 3.348423 15 O 3.100325 3.378499 4.743642 3.539196 4.534508 16 O 5.612386 4.699595 3.307949 2.504335 2.925031 17 O 4.093862 3.450826 3.451889 2.361134 3.343506 18 C 3.513442 3.983752 3.477476 2.738069 2.708271 19 H 4.210913 4.484784 3.813283 3.802023 3.702852 20 H 4.190941 4.942876 4.322575 2.752851 2.301730 21 C 2.216294 3.480296 3.994624 3.119725 3.407389 22 H 2.598616 3.834173 4.521405 4.219200 4.476783 23 H 2.508498 4.315504 4.933546 3.276855 3.399630 11 12 13 14 15 11 C 0.000000 12 H 1.091008 0.000000 13 C 2.330616 3.357233 0.000000 14 C 1.488767 2.244434 2.278935 0.000000 15 O 2.504180 2.920258 3.405539 1.220696 0.000000 16 O 3.538851 4.543819 1.220767 3.407549 4.438200 17 O 2.360928 3.347560 1.407302 1.410409 2.234848 18 C 3.082552 3.324341 3.909378 4.298897 5.282140 19 H 4.183581 4.400160 4.852800 5.330569 6.270875 20 H 3.253785 3.319340 4.086552 4.640055 5.686610 21 C 2.730091 2.657371 4.328403 3.873331 4.593675 22 H 3.806089 3.663199 5.363216 4.831037 5.416633 23 H 2.702470 2.202117 4.647070 4.000546 4.666753 16 17 18 19 20 16 O 0.000000 17 O 2.234736 0.000000 18 C 4.653911 4.665414 0.000000 19 H 5.462082 5.636192 1.127440 0.000000 20 H 4.785538 4.999766 1.120599 1.791865 0.000000 21 C 5.325010 4.657747 1.520952 2.170305 2.175570 22 H 6.315966 5.637884 2.167701 2.258042 2.884151 23 H 5.713004 4.953931 2.177381 2.909388 2.288182 21 22 23 21 C 0.000000 22 H 1.126820 0.000000 23 H 1.122020 1.800409 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300974 1.374203 0.262608 2 6 0 1.311772 -1.346283 0.336433 3 6 0 0.864910 -0.659321 1.461133 4 6 0 0.853807 0.737435 1.426013 5 1 0 1.166526 2.462548 0.147397 6 1 0 1.169792 -2.437993 0.267995 7 1 0 0.380857 -1.195453 2.292047 8 1 0 0.353345 1.309291 2.222302 9 6 0 -0.299894 0.712713 -1.037000 10 1 0 0.086968 1.370355 -1.821084 11 6 0 -0.279409 -0.696104 -1.047061 12 1 0 0.151698 -1.346808 -1.809314 13 6 0 -1.487701 1.123596 -0.234356 14 6 0 -1.447657 -1.154956 -0.246387 15 8 0 -1.916520 -2.243074 0.047319 16 8 0 -1.992136 2.194450 0.064121 17 8 0 -2.139541 -0.028126 0.244331 18 6 0 2.392298 0.755342 -0.539699 19 1 0 3.363545 1.136178 -0.112190 20 1 0 2.364138 1.118765 -1.599356 21 6 0 2.396860 -0.765352 -0.512094 22 1 0 3.380876 -1.121728 -0.094444 23 1 0 2.332066 -1.168801 -1.557063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2507079 0.8554980 0.6510232 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 468.1228610583 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.014497 0.010040 0.005842 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511306900816E-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 -0.008755494 0.000652137 0.005379841 2 6 0.002569815 0.003075833 0.003149117 3 6 0.001889508 -0.004717728 -0.000441592 4 6 0.009093391 0.002517985 -0.006026919 5 1 -0.000206058 -0.001121136 -0.000517689 6 1 0.000603984 0.000239718 -0.001672453 7 1 0.000074743 -0.000168040 -0.000212823 8 1 0.000413445 0.000089127 0.000217568 9 6 -0.000318268 -0.006574607 0.000366118 10 1 -0.000283204 0.000591370 0.001868036 11 6 -0.003085076 0.004098395 -0.003233755 12 1 0.001096766 0.000908394 0.000810657 13 6 0.000363892 0.000713616 0.000645777 14 6 0.000064304 0.000512972 -0.000001637 15 8 0.000206706 0.000351962 0.000157723 16 8 0.000115757 -0.000211592 0.000527345 17 8 0.000000899 -0.000805947 -0.000345928 18 6 0.001359481 0.002241148 0.001035447 19 1 0.000054744 -0.000392615 0.000721029 20 1 -0.000332103 -0.000564905 -0.001986890 21 6 -0.004260125 -0.000963339 -0.000091249 22 1 -0.000395412 -0.000263587 -0.000361987 23 1 -0.000271696 -0.000209161 0.000014267 ------------------------------------------------------------------- Cartesian Forces: Max 0.009093391 RMS 0.002439094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010044595 RMS 0.001363472 Search for a saddle point. Step number 19 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26293 0.00114 0.00779 0.00979 0.01067 Eigenvalues --- 0.01201 0.01530 0.01620 0.01837 0.02080 Eigenvalues --- 0.02450 0.02727 0.02791 0.02910 0.03459 Eigenvalues --- 0.03839 0.04160 0.04589 0.04731 0.04948 Eigenvalues --- 0.06366 0.06556 0.07573 0.08314 0.08917 Eigenvalues --- 0.09778 0.09926 0.10858 0.11184 0.11334 Eigenvalues --- 0.12160 0.14692 0.15440 0.16349 0.16968 Eigenvalues --- 0.19003 0.19752 0.21061 0.23835 0.25239 Eigenvalues --- 0.27537 0.30936 0.31993 0.33035 0.34974 Eigenvalues --- 0.35360 0.35950 0.36353 0.37552 0.39666 Eigenvalues --- 0.40601 0.40851 0.40975 0.42255 0.45638 Eigenvalues --- 0.48674 0.49768 0.53492 0.59350 0.68953 Eigenvalues --- 0.95577 0.97360 1.24802 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A16 R4 1 -0.25980 0.25948 0.24255 -0.23436 0.22495 A34 R13 A20 R16 R7 1 -0.21588 -0.21192 -0.20016 -0.19960 -0.19847 RFO step: Lambda0=2.078741712D-04 Lambda=-9.58845277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02105826 RMS(Int)= 0.00045296 Iteration 2 RMS(Cart)= 0.00062037 RMS(Int)= 0.00015652 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00015652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64490 -0.01004 0.00000 -0.01938 -0.01939 2.62551 R2 2.08371 -0.00058 0.00000 0.00039 0.00039 2.08411 R3 2.81415 -0.00023 0.00000 0.00414 0.00412 2.81827 R4 2.62975 -0.00340 0.00000 0.00280 0.00281 2.63256 R5 2.08442 -0.00094 0.00000 -0.00076 -0.00076 2.08366 R6 2.82506 -0.00563 0.00000 -0.01931 -0.01928 2.80578 R7 2.64040 0.00270 0.00000 0.00145 0.00144 2.64185 R8 2.08056 -0.00010 0.00000 -0.00078 -0.00078 2.07978 R9 2.08004 -0.00029 0.00000 -0.00038 -0.00038 2.07966 R10 2.06745 0.00024 0.00000 -0.00321 -0.00303 2.06442 R11 2.66263 -0.00520 0.00000 -0.00229 -0.00198 2.66065 R12 2.81813 -0.00038 0.00000 -0.00419 -0.00418 2.81395 R13 4.34964 0.00008 0.00000 -0.08210 -0.08194 4.26770 R14 2.06171 0.00104 0.00000 0.00697 0.00704 2.06874 R15 2.81336 -0.00051 0.00000 -0.00318 -0.00314 2.81023 R16 4.16140 0.00035 0.00000 -0.03913 -0.03932 4.12208 R17 2.30691 -0.00051 0.00000 -0.00024 -0.00024 2.30667 R18 2.65942 0.00000 0.00000 0.00281 0.00273 2.66214 R19 2.30678 -0.00035 0.00000 0.00054 0.00054 2.30732 R20 2.66529 -0.00079 0.00000 -0.00231 -0.00238 2.66291 R21 2.13055 0.00022 0.00000 -0.00178 -0.00178 2.12877 R22 2.11763 0.00028 0.00000 0.00115 0.00110 2.11873 R23 2.87418 0.00019 0.00000 0.00922 0.00900 2.88319 R24 2.12938 -0.00047 0.00000 -0.00162 -0.00162 2.12776 R25 2.12031 -0.00087 0.00000 0.01285 0.01275 2.13306 A1 2.09087 -0.00016 0.00000 0.00015 0.00018 2.09106 A2 2.08621 0.00078 0.00000 0.00140 0.00135 2.08756 A3 2.03001 -0.00020 0.00000 -0.00151 -0.00150 2.02851 A4 2.09139 0.00056 0.00000 0.00226 0.00218 2.09357 A5 2.09437 0.00025 0.00000 0.00345 0.00345 2.09782 A6 2.02953 -0.00035 0.00000 0.00177 0.00164 2.03118 A7 2.06657 0.00012 0.00000 -0.00354 -0.00358 2.06299 A8 2.10685 -0.00012 0.00000 0.00096 0.00096 2.10781 A9 2.09701 0.00001 0.00000 0.00391 0.00391 2.10092 A10 2.06366 -0.00002 0.00000 0.00052 0.00041 2.06407 A11 2.10626 -0.00024 0.00000 0.00075 0.00071 2.10697 A12 2.09993 0.00024 0.00000 0.00184 0.00180 2.10173 A13 2.20281 0.00072 0.00000 -0.02970 -0.02955 2.17326 A14 2.09643 -0.00042 0.00000 0.02913 0.02914 2.12557 A15 1.86597 0.00010 0.00000 0.00160 0.00153 1.86750 A16 1.78758 0.00220 0.00000 0.04746 0.04787 1.83545 A17 2.22318 -0.00151 0.00000 -0.02887 -0.02869 2.19448 A18 1.86808 0.00108 0.00000 0.00071 0.00056 1.86863 A19 2.09671 0.00049 0.00000 0.01240 0.01164 2.10835 A20 1.83693 0.00195 0.00000 0.01451 0.01489 1.85181 A21 2.34956 -0.00011 0.00000 0.00286 0.00284 2.35241 A22 1.90341 0.00011 0.00000 -0.00192 -0.00194 1.90147 A23 2.03011 0.00001 0.00000 -0.00079 -0.00081 2.02930 A24 2.35398 0.00002 0.00000 -0.00103 -0.00106 2.35292 A25 1.90268 -0.00022 0.00000 -0.00051 -0.00046 1.90222 A26 2.02643 0.00021 0.00000 0.00164 0.00160 2.02803 A27 1.88418 -0.00105 0.00000 0.00086 0.00076 1.88494 A28 1.86152 0.00057 0.00000 0.00805 0.00799 1.86951 A29 1.93507 -0.00069 0.00000 -0.00108 -0.00120 1.93387 A30 1.99097 -0.00045 0.00000 -0.01013 -0.01007 1.98090 A31 1.84488 0.00089 0.00000 0.00839 0.00850 1.85337 A32 1.90526 -0.00008 0.00000 -0.00014 -0.00013 1.90514 A33 1.91930 -0.00010 0.00000 -0.00325 -0.00339 1.91592 A34 1.72278 -0.00186 0.00000 -0.00791 -0.00819 1.71459 A35 1.97866 -0.00005 0.00000 0.00356 0.00349 1.98215 A36 1.87609 0.00074 0.00000 0.01976 0.01968 1.89577 A37 1.92514 -0.00161 0.00000 -0.00832 -0.00816 1.91698 A38 1.90240 -0.00017 0.00000 0.00036 0.00031 1.90271 A39 1.92031 0.00084 0.00000 0.00040 0.00026 1.92057 A40 1.85657 0.00027 0.00000 -0.01657 -0.01656 1.84001 A41 1.76494 -0.00185 0.00000 -0.01030 -0.01022 1.75472 D1 2.98500 -0.00064 0.00000 -0.01857 -0.01860 2.96640 D2 0.01763 -0.00054 0.00000 -0.03886 -0.03886 -0.02123 D3 -0.58060 0.00041 0.00000 -0.01883 -0.01889 -0.59949 D4 2.73522 0.00052 0.00000 -0.03912 -0.03914 2.69607 D5 -1.53772 -0.00037 0.00000 0.01732 0.01736 -1.52036 D6 2.74514 -0.00138 0.00000 0.00346 0.00340 2.74855 D7 0.56706 -0.00035 0.00000 0.01655 0.01655 0.58361 D8 1.19423 0.00065 0.00000 0.01743 0.01746 1.21169 D9 -0.80609 -0.00037 0.00000 0.00357 0.00350 -0.80259 D10 -2.98418 0.00067 0.00000 0.01666 0.01665 -2.96752 D11 -2.95760 0.00063 0.00000 0.01343 0.01352 -2.94408 D12 0.01335 0.00070 0.00000 0.02264 0.02267 0.03602 D13 0.58569 -0.00056 0.00000 -0.00813 -0.00806 0.57763 D14 -2.72655 -0.00049 0.00000 0.00109 0.00109 -2.72546 D15 -0.54898 0.00075 0.00000 0.00716 0.00711 -0.54187 D16 1.55470 0.00102 0.00000 0.02341 0.02357 1.57827 D17 -2.71127 0.00092 0.00000 0.01041 0.01048 -2.70079 D18 2.98057 -0.00060 0.00000 -0.01375 -0.01382 2.96675 D19 -1.19894 -0.00033 0.00000 0.00250 0.00263 -1.19631 D20 0.81827 -0.00044 0.00000 -0.01049 -0.01046 0.80782 D21 -0.00660 0.00045 0.00000 0.01422 0.01420 0.00760 D22 2.96142 0.00030 0.00000 0.03432 0.03429 2.99571 D23 -2.97854 0.00040 0.00000 0.00535 0.00538 -2.97316 D24 -0.01052 0.00024 0.00000 0.02546 0.02547 0.01495 D25 -1.24787 0.00015 0.00000 -0.00097 -0.00162 -1.24949 D26 2.46438 -0.00074 0.00000 -0.00506 -0.00551 2.45887 D27 0.04215 0.00000 0.00000 -0.03905 -0.03888 0.00327 D28 -2.63654 -0.00040 0.00000 -0.00829 -0.00833 -2.64487 D29 2.67351 0.00062 0.00000 -0.02630 -0.02615 2.64736 D30 -0.00519 0.00023 0.00000 0.00446 0.00440 -0.00079 D31 -0.43488 0.00045 0.00000 -0.03691 -0.03681 -0.47168 D32 2.69009 0.00058 0.00000 -0.02559 -0.02532 2.66477 D33 -3.10349 -0.00051 0.00000 -0.02879 -0.02886 -3.13235 D34 0.02148 -0.00038 0.00000 -0.01747 -0.01738 0.00410 D35 -0.38040 0.00032 0.00000 0.04176 0.04159 -0.33880 D36 1.27033 -0.00072 0.00000 0.00448 0.00449 1.27482 D37 -2.38757 -0.00025 0.00000 -0.03446 -0.03446 -2.42202 D38 3.11280 -0.00003 0.00000 0.01863 0.01847 3.13127 D39 -0.01266 0.00000 0.00000 0.00984 0.00989 -0.00277 D40 0.39398 0.00026 0.00000 0.05951 0.05980 0.45377 D41 -2.73149 0.00029 0.00000 0.05073 0.05122 -2.68026 D42 0.33812 -0.00095 0.00000 -0.00960 -0.00939 0.32874 D43 -0.02939 0.00040 0.00000 0.02361 0.02356 -0.00583 D44 3.09900 0.00050 0.00000 0.03265 0.03269 3.13169 D45 0.02615 -0.00026 0.00000 -0.02080 -0.02080 0.00534 D46 -3.10272 -0.00024 0.00000 -0.02771 -0.02756 -3.13027 D47 -0.58018 0.00015 0.00000 -0.00472 -0.00465 -0.58483 D48 -2.59090 -0.00067 0.00000 -0.01831 -0.01824 -2.60914 D49 1.63790 -0.00103 0.00000 -0.02117 -0.02110 1.61680 D50 -0.01542 0.00048 0.00000 -0.00909 -0.00901 -0.02443 D51 -2.10414 -0.00031 0.00000 -0.03662 -0.03654 -2.14068 D52 2.14951 -0.00102 0.00000 -0.01710 -0.01697 2.13254 D53 2.06476 0.00086 0.00000 -0.00551 -0.00546 2.05930 D54 -0.02396 0.00007 0.00000 -0.03303 -0.03299 -0.05695 D55 -2.05350 -0.00064 0.00000 -0.01352 -0.01341 -2.06691 D56 -2.20188 0.00183 0.00000 0.00268 0.00278 -2.19909 D57 1.99259 0.00104 0.00000 -0.02485 -0.02475 1.96784 D58 -0.03695 0.00033 0.00000 -0.00533 -0.00517 -0.04212 D59 0.61433 -0.00102 0.00000 -0.00644 -0.00624 0.60808 D60 -1.58133 -0.00041 0.00000 -0.00534 -0.00509 -1.58641 D61 2.64376 -0.00081 0.00000 0.00343 0.00370 2.64746 Item Value Threshold Converged? Maximum Force 0.010045 0.000015 NO RMS Force 0.001363 0.000010 NO Maximum Displacement 0.105548 0.000060 NO RMS Displacement 0.020894 0.000040 NO Predicted change in Energy=-3.947726D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.813303 6.333209 -1.625142 2 6 0 -4.373075 4.043983 -0.278617 3 6 0 -5.372533 5.008607 -0.384813 4 6 0 -5.080783 6.189037 -1.074658 5 1 0 -3.605693 7.171273 -2.311328 6 1 0 -4.619308 3.034381 0.089971 7 1 0 -6.404394 4.786947 -0.072742 8 1 0 -5.877328 6.914240 -1.299850 9 6 0 -3.991156 4.788085 -3.088952 10 1 0 -3.008119 5.073374 -3.470634 11 6 0 -4.262329 3.591634 -2.398079 12 1 0 -3.532096 2.811942 -2.158747 13 6 0 -5.247407 5.184087 -3.783479 14 6 0 -5.684555 3.247385 -2.663135 15 8 0 -6.425283 2.335090 -2.331725 16 8 0 -5.572650 6.107940 -4.511953 17 8 0 -6.246815 4.232946 -3.498740 18 6 0 -2.634375 5.748351 -0.923544 19 1 0 -2.273088 6.517891 -0.184437 20 1 0 -1.787839 5.580750 -1.639320 21 6 0 -2.948645 4.451877 -0.183138 22 1 0 -2.682412 4.576306 0.903797 23 1 0 -2.285886 3.620076 -0.561253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714228 0.000000 3 C 2.392527 1.393089 0.000000 4 C 1.389361 2.394951 1.398005 0.000000 5 H 1.102862 3.807983 3.392684 2.161026 0.000000 6 H 3.804409 1.102626 2.165719 3.394285 4.889532 7 H 3.393321 2.172704 1.100572 2.172933 4.304533 8 H 2.168781 3.397657 2.173373 1.100507 2.499896 9 C 2.135833 2.932155 3.044536 2.684648 2.536310 10 H 2.375152 3.621011 3.888051 3.358771 2.470276 11 C 2.883625 2.170023 2.700667 3.027839 3.640400 12 H 3.572553 2.400012 3.370369 3.870200 4.362621 13 C 2.834706 3.787922 3.405493 2.894028 2.968394 14 C 3.755173 2.835573 2.896552 3.397222 4.454473 15 O 4.827697 3.368549 3.470798 4.270925 5.598140 16 O 3.388174 4.860044 4.275729 3.473255 3.137251 17 O 3.720680 3.730389 3.326043 3.325973 4.125438 18 C 1.491365 2.518705 2.887033 2.490372 2.212264 19 H 2.117074 3.246389 3.453209 2.963747 2.593533 20 H 2.160764 3.301001 3.840725 3.395930 2.507181 21 C 2.523177 1.484754 2.495166 2.891115 3.515114 22 H 3.280421 2.130684 3.013993 3.502481 4.233596 23 H 3.290282 2.148473 3.389180 3.830743 4.173206 6 7 8 9 10 6 H 0.000000 7 H 2.506890 0.000000 8 H 4.309006 2.511766 0.000000 9 C 3.684508 3.862803 3.358433 0.000000 10 H 4.408098 4.812733 4.041467 1.092443 0.000000 11 C 2.574559 3.380001 3.854094 1.407955 2.217876 12 H 2.507637 4.062285 4.802777 2.231850 2.666397 13 C 4.474300 3.907161 3.091706 1.489078 2.263745 14 C 2.959681 3.098154 3.916827 2.328664 3.339102 15 O 3.100832 3.333923 4.725848 3.537733 4.524635 16 O 5.615454 4.705679 3.325740 2.503612 2.954909 17 O 4.118760 3.474077 3.487259 2.358836 3.346081 18 C 3.511809 3.982613 3.466648 2.729828 2.661381 19 H 4.208906 4.480663 3.793651 3.792123 3.664150 20 H 4.182303 4.939319 4.314784 2.753972 2.258369 21 C 2.207939 3.473710 3.985909 3.105418 3.346256 22 H 2.606034 3.853719 4.530948 4.207102 4.414614 23 H 2.492386 4.308403 4.929046 3.265188 3.331395 11 12 13 14 15 11 C 0.000000 12 H 1.094733 0.000000 13 C 2.329296 3.348002 0.000000 14 C 1.487107 2.253242 2.279712 0.000000 15 O 2.502334 2.937319 3.407604 1.220980 0.000000 16 O 3.537966 4.534869 1.220639 3.407848 4.440132 17 O 2.358161 3.344329 1.408745 1.409150 2.235091 18 C 3.078298 3.309702 3.914788 4.310987 5.291909 19 H 4.173760 4.383727 4.855792 5.336503 6.272750 20 H 3.264261 3.313387 4.089423 4.655877 5.702598 21 C 2.715096 2.633027 4.333924 3.884120 4.602632 22 H 3.790528 3.635123 5.377654 4.847876 5.431458 23 H 2.698345 2.181308 4.647524 4.013447 4.681919 16 17 18 19 20 16 O 0.000000 17 O 2.235330 0.000000 18 C 4.651821 4.688050 0.000000 19 H 5.457341 5.656509 1.126499 0.000000 20 H 4.780664 5.015625 1.121182 1.797327 0.000000 21 C 5.326029 4.681781 1.525717 2.173659 2.177680 22 H 6.326905 5.674963 2.171445 2.263084 2.876910 23 H 5.709668 4.969245 2.186836 2.922240 2.292274 21 22 23 21 C 0.000000 22 H 1.125962 0.000000 23 H 1.128766 1.793873 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283396 1.368770 0.277448 2 6 0 1.326161 -1.344885 0.313258 3 6 0 0.857120 -0.677097 1.442310 4 6 0 0.840312 0.720684 1.423740 5 1 0 1.128775 2.455182 0.167421 6 1 0 1.181441 -2.433806 0.217921 7 1 0 0.370871 -1.228647 2.261220 8 1 0 0.353114 1.282916 2.234695 9 6 0 -0.287647 0.713190 -1.012443 10 1 0 0.132978 1.342263 -1.800335 11 6 0 -0.261051 -0.694509 -1.015940 12 1 0 0.180379 -1.323708 -1.795483 13 6 0 -1.492844 1.123940 -0.240342 14 6 0 -1.447172 -1.155306 -0.246349 15 8 0 -1.909198 -2.245507 0.051622 16 8 0 -1.995843 2.193763 0.063680 17 8 0 -2.163455 -0.030521 0.209173 18 6 0 2.396565 0.777463 -0.519660 19 1 0 3.360025 1.155475 -0.074857 20 1 0 2.372101 1.151540 -1.576314 21 6 0 2.406387 -0.748205 -0.512318 22 1 0 3.398803 -1.106836 -0.119525 23 1 0 2.342125 -1.140526 -1.568759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2603865 0.8571486 0.6496646 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 468.6332372302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002993 0.001978 -0.001615 Ang= -0.45 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) = -0.511789418831E-01 A.U. after 14 cycles NFock= 13 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 0.005631414 0.000978031 -0.003043887 2 6 -0.002846159 -0.001145768 -0.001868279 3 6 -0.000266011 0.002316713 -0.000048296 4 6 -0.006431993 -0.001453526 0.004601275 5 1 0.000341906 0.000089039 0.000021361 6 1 -0.000057729 0.000095959 0.000021643 7 1 0.000033104 -0.000024606 -0.000149810 8 1 -0.000478614 -0.000383568 -0.000435175 9 6 0.002634891 0.000944489 0.001655192 10 1 -0.000188948 0.001448743 -0.002301030 11 6 -0.000057308 -0.004339226 0.002390180 12 1 -0.001305247 0.000258799 -0.000599826 13 6 0.000105817 0.000783992 -0.000310817 14 6 -0.000782931 -0.001194060 0.000366692 15 8 0.000268720 0.000483582 -0.000322537 16 8 0.000144315 -0.000470543 0.000144545 17 8 -0.000231627 0.000453832 -0.000268961 18 6 0.000004501 -0.001298603 0.001756911 19 1 -0.000072584 -0.000330608 0.000277376 20 1 -0.000426786 -0.000024380 -0.001147861 21 6 0.007223316 -0.000397719 -0.001405832 22 1 -0.001581205 0.000479475 0.000237911 23 1 -0.001660843 0.002729952 0.000429223 ------------------------------------------------------------------- Cartesian Forces: Max 0.007223316 RMS 0.001896601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006806624 RMS 0.000999427 Search for a saddle point. Step number 20 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.27143 -0.00247 0.00639 0.00931 0.01076 Eigenvalues --- 0.01349 0.01599 0.01621 0.01894 0.02178 Eigenvalues --- 0.02453 0.02711 0.02794 0.03335 0.03476 Eigenvalues --- 0.03862 0.04174 0.04645 0.04728 0.05205 Eigenvalues --- 0.06362 0.06676 0.07658 0.08762 0.08923 Eigenvalues --- 0.09687 0.09976 0.10884 0.11255 0.11349 Eigenvalues --- 0.12161 0.14697 0.15473 0.16363 0.17053 Eigenvalues --- 0.18984 0.19760 0.21062 0.23839 0.25474 Eigenvalues --- 0.27610 0.30932 0.32002 0.33082 0.34974 Eigenvalues --- 0.35357 0.35974 0.36352 0.37545 0.39697 Eigenvalues --- 0.40633 0.40861 0.41021 0.42308 0.45683 Eigenvalues --- 0.48735 0.49805 0.53664 0.59375 0.68970 Eigenvalues --- 0.95575 0.97359 1.25009 Eigenvectors required to have negative eigenvalues: R11 A41 R1 R13 A16 1 0.25942 -0.25300 0.24478 -0.23658 -0.22485 R4 A34 R16 A20 R7 1 0.22343 -0.21404 -0.20934 -0.20073 -0.19863 RFO step: Lambda0=7.189584385D-05 Lambda=-2.82673940D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07778156 RMS(Int)= 0.00533793 Iteration 2 RMS(Cart)= 0.00894262 RMS(Int)= 0.00164568 Iteration 3 RMS(Cart)= 0.00007519 RMS(Int)= 0.00164529 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00164529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 0.00681 0.00000 0.02619 0.02654 2.65206 R2 2.08411 0.00012 0.00000 -0.00174 -0.00174 2.08237 R3 2.81827 0.00057 0.00000 -0.00635 -0.00615 2.81212 R4 2.63256 0.00108 0.00000 -0.00582 -0.00594 2.62662 R5 2.08366 -0.00007 0.00000 -0.00416 -0.00416 2.07951 R6 2.80578 0.00384 0.00000 0.02765 0.02726 2.83304 R7 2.64185 -0.00214 0.00000 -0.00762 -0.00738 2.63447 R8 2.07978 -0.00007 0.00000 0.00100 0.00100 2.08078 R9 2.07966 0.00018 0.00000 0.00005 0.00005 2.07971 R10 2.06442 0.00064 0.00000 0.01116 0.00998 2.07440 R11 2.66065 0.00327 0.00000 0.01096 0.00936 2.67001 R12 2.81395 0.00005 0.00000 -0.00354 -0.00400 2.80995 R13 4.26770 -0.00041 0.00000 0.01533 0.01214 4.27984 R14 2.06874 -0.00228 0.00000 -0.00835 -0.00919 2.05955 R15 2.81023 0.00061 0.00000 0.00502 0.00547 2.81570 R16 4.12208 0.00009 0.00000 -0.11869 -0.11527 4.00680 R17 2.30667 -0.00048 0.00000 0.00024 0.00024 2.30691 R18 2.66214 0.00023 0.00000 -0.00156 -0.00181 2.66033 R19 2.30732 -0.00061 0.00000 -0.00193 -0.00193 2.30538 R20 2.66291 0.00061 0.00000 -0.00117 -0.00096 2.66195 R21 2.12877 -0.00007 0.00000 -0.00310 -0.00310 2.12568 R22 2.11873 0.00076 0.00000 0.02021 0.01951 2.13824 R23 2.88319 -0.00142 0.00000 -0.01396 -0.01242 2.87077 R24 2.12776 -0.00009 0.00000 -0.00437 -0.00437 2.12339 R25 2.13306 -0.00231 0.00000 -0.03723 -0.03491 2.09815 A1 2.09106 0.00033 0.00000 0.01020 0.00994 2.10100 A2 2.08756 -0.00018 0.00000 0.00082 0.00036 2.08791 A3 2.02851 -0.00018 0.00000 0.00345 0.00348 2.03199 A4 2.09357 -0.00052 0.00000 0.00351 0.00340 2.09697 A5 2.09782 0.00047 0.00000 0.01792 0.01622 2.11405 A6 2.03118 -0.00006 0.00000 -0.00243 -0.00221 2.02896 A7 2.06299 0.00019 0.00000 0.00663 0.00639 2.06938 A8 2.10781 -0.00011 0.00000 -0.00622 -0.00619 2.10162 A9 2.10092 -0.00009 0.00000 -0.00281 -0.00264 2.09828 A10 2.06407 -0.00064 0.00000 -0.00192 -0.00168 2.06239 A11 2.10697 0.00060 0.00000 -0.00005 -0.00018 2.10678 A12 2.10173 -0.00001 0.00000 0.00059 0.00052 2.10225 A13 2.17326 0.00196 0.00000 0.05254 0.05130 2.22455 A14 2.12557 -0.00147 0.00000 -0.03602 -0.03669 2.08888 A15 1.86750 -0.00057 0.00000 0.00327 0.00408 1.87158 A16 1.83545 -0.00155 0.00000 0.03725 0.03761 1.87306 A17 2.19448 -0.00034 0.00000 -0.02559 -0.02872 2.16577 A18 1.86863 -0.00015 0.00000 -0.00740 -0.00866 1.85997 A19 2.10835 0.00047 0.00000 0.00795 0.01091 2.11926 A20 1.85181 -0.00223 0.00000 -0.10730 -0.10780 1.74401 A21 2.35241 -0.00016 0.00000 0.00272 0.00340 2.35581 A22 1.90147 0.00039 0.00000 0.00024 -0.00166 1.89981 A23 2.02930 -0.00023 0.00000 -0.00282 -0.00209 2.02721 A24 2.35292 0.00030 0.00000 -0.00050 -0.00040 2.35251 A25 1.90222 -0.00022 0.00000 0.00285 0.00249 1.90471 A26 2.02803 -0.00009 0.00000 -0.00224 -0.00214 2.02589 A27 1.88494 0.00054 0.00000 0.00158 0.00015 1.88509 A28 1.86951 -0.00011 0.00000 -0.00316 -0.00244 1.86707 A29 1.93387 -0.00056 0.00000 -0.00629 -0.00556 1.92831 A30 1.98090 0.00038 0.00000 -0.00065 -0.00267 1.97824 A31 1.85337 0.00019 0.00000 0.02400 0.02245 1.87582 A32 1.90514 -0.00031 0.00000 0.00560 0.00584 1.91098 A33 1.91592 0.00038 0.00000 -0.01700 -0.01537 1.90055 A34 1.71459 0.00006 0.00000 -0.01094 -0.00909 1.70550 A35 1.98215 -0.00030 0.00000 0.00645 0.00513 1.98728 A36 1.89577 -0.00031 0.00000 -0.01023 -0.00892 1.88685 A37 1.91698 0.00020 0.00000 -0.02243 -0.02540 1.89158 A38 1.90271 -0.00006 0.00000 0.01499 0.01331 1.91602 A39 1.92057 0.00031 0.00000 -0.02492 -0.02061 1.89996 A40 1.84001 0.00019 0.00000 0.03927 0.03913 1.87914 A41 1.75472 0.00140 0.00000 0.14325 0.14274 1.89746 D1 2.96640 0.00005 0.00000 -0.02899 -0.02841 2.93799 D2 -0.02123 0.00040 0.00000 -0.01894 -0.01888 -0.04011 D3 -0.59949 -0.00007 0.00000 0.01016 0.01093 -0.58856 D4 2.69607 0.00028 0.00000 0.02021 0.02046 2.71653 D5 -1.52036 0.00011 0.00000 0.04835 0.04840 -1.47196 D6 2.74855 0.00023 0.00000 0.02486 0.02597 2.77452 D7 0.58361 -0.00012 0.00000 0.05279 0.05239 0.63600 D8 1.21169 0.00012 0.00000 0.08777 0.08780 1.29948 D9 -0.80259 0.00024 0.00000 0.06428 0.06537 -0.73722 D10 -2.96752 -0.00011 0.00000 0.09220 0.09179 -2.87574 D11 -2.94408 -0.00031 0.00000 0.00610 0.00537 -2.93871 D12 0.03602 -0.00038 0.00000 -0.01094 -0.01114 0.02488 D13 0.57763 0.00003 0.00000 -0.05056 -0.05157 0.52606 D14 -2.72546 -0.00004 0.00000 -0.06760 -0.06808 -2.79354 D15 -0.54187 -0.00039 0.00000 0.10974 0.11124 -0.43062 D16 1.57827 -0.00089 0.00000 0.12580 0.12521 1.70347 D17 -2.70079 -0.00073 0.00000 0.15487 0.15318 -2.54762 D18 2.96675 0.00004 0.00000 0.05398 0.05543 3.02217 D19 -1.19631 -0.00046 0.00000 0.07004 0.06939 -1.12691 D20 0.80782 -0.00030 0.00000 0.09911 0.09736 0.90518 D21 0.00760 -0.00002 0.00000 -0.01444 -0.01455 -0.00695 D22 2.99571 -0.00031 0.00000 -0.02452 -0.02412 2.97159 D23 -2.97316 0.00005 0.00000 0.00286 0.00228 -2.97088 D24 0.01495 -0.00024 0.00000 -0.00722 -0.00730 0.00765 D25 -1.24949 -0.00069 0.00000 -0.09384 -0.08932 -1.33881 D26 2.45887 -0.00032 0.00000 -0.13835 -0.13309 2.32578 D27 0.00327 0.00083 0.00000 -0.04766 -0.04499 -0.04172 D28 -2.64487 0.00072 0.00000 0.00005 0.00066 -2.64422 D29 2.64736 0.00011 0.00000 -0.02235 -0.01911 2.62825 D30 -0.00079 0.00000 0.00000 0.02536 0.02654 0.02575 D31 -0.47168 0.00041 0.00000 -0.05350 -0.05499 -0.52667 D32 2.66477 0.00048 0.00000 -0.01623 -0.01896 2.64582 D33 -3.13235 -0.00007 0.00000 -0.10833 -0.10782 3.04301 D34 0.00410 -0.00001 0.00000 -0.07106 -0.07179 -0.06769 D35 -0.33880 -0.00141 0.00000 0.06981 0.07051 -0.26830 D36 1.27482 -0.00027 0.00000 -0.11000 -0.10427 1.17055 D37 -2.42202 -0.00034 0.00000 -0.16938 -0.16360 -2.58562 D38 3.13127 -0.00012 0.00000 0.04912 0.04850 -3.10342 D39 -0.00277 0.00002 0.00000 0.02821 0.02696 0.02419 D40 0.45377 0.00005 0.00000 0.10512 0.10595 0.55972 D41 -2.68026 0.00018 0.00000 0.08420 0.08441 -2.59586 D42 0.32874 -0.00072 0.00000 0.15508 0.15825 0.48698 D43 -0.00583 0.00002 0.00000 0.08865 0.08852 0.08269 D44 3.13169 0.00007 0.00000 0.11816 0.11693 -3.03456 D45 0.00534 -0.00002 0.00000 -0.07285 -0.07211 -0.06676 D46 -3.13027 0.00008 0.00000 -0.08939 -0.08913 3.06378 D47 -0.58483 -0.00073 0.00000 -0.10449 -0.10468 -0.68951 D48 -2.60914 -0.00042 0.00000 -0.11109 -0.11164 -2.72078 D49 1.61680 -0.00036 0.00000 -0.12233 -0.12298 1.49383 D50 -0.02443 -0.00015 0.00000 -0.10677 -0.10706 -0.13149 D51 -2.14068 0.00049 0.00000 -0.10877 -0.10876 -2.24944 D52 2.13254 0.00013 0.00000 -0.15058 -0.15170 1.98084 D53 2.05930 -0.00025 0.00000 -0.10731 -0.10782 1.95148 D54 -0.05695 0.00039 0.00000 -0.10931 -0.10952 -0.16647 D55 -2.06691 0.00003 0.00000 -0.15111 -0.15246 -2.21937 D56 -2.19909 0.00002 0.00000 -0.08482 -0.08624 -2.28533 D57 1.96784 0.00066 0.00000 -0.08683 -0.08794 1.87990 D58 -0.04212 0.00030 0.00000 -0.12863 -0.13088 -0.17300 D59 0.60808 -0.00126 0.00000 -0.15689 -0.15996 0.44812 D60 -1.58641 -0.00123 0.00000 -0.13161 -0.13545 -1.72186 D61 2.64746 -0.00142 0.00000 -0.15854 -0.16227 2.48519 Item Value Threshold Converged? Maximum Force 0.006807 0.000015 NO RMS Force 0.000999 0.000010 NO Maximum Displacement 0.375228 0.000060 NO RMS Displacement 0.078174 0.000040 NO Predicted change in Energy=-1.399851D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823762 6.386800 -1.601832 2 6 0 -4.366488 4.079324 -0.265317 3 6 0 -5.372261 5.033543 -0.364512 4 6 0 -5.103439 6.216528 -1.051390 5 1 0 -3.626075 7.208605 -2.308820 6 1 0 -4.599052 3.066916 0.097842 7 1 0 -6.402174 4.791692 -0.059211 8 1 0 -5.915218 6.921033 -1.287743 9 6 0 -3.960464 4.685547 -3.048394 10 1 0 -2.969451 4.984425 -3.413857 11 6 0 -4.301374 3.497963 -2.363019 12 1 0 -3.596856 2.696148 -2.142651 13 6 0 -5.179264 5.145939 -3.765065 14 6 0 -5.726135 3.211628 -2.691931 15 8 0 -6.529230 2.355050 -2.360860 16 8 0 -5.473631 6.132555 -4.420963 17 8 0 -6.201805 4.196193 -3.579988 18 6 0 -2.640571 5.814713 -0.903802 19 1 0 -2.327186 6.561310 -0.122976 20 1 0 -1.776386 5.693246 -1.624035 21 6 0 -2.921056 4.476457 -0.241837 22 1 0 -2.583836 4.504143 0.829657 23 1 0 -2.333360 3.689655 -0.759815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.721263 0.000000 3 C 2.400023 1.389948 0.000000 4 C 1.403407 2.393460 1.394102 0.000000 5 H 1.101942 3.810055 3.400058 2.178980 0.000000 6 H 3.809409 1.100427 2.163157 3.390457 4.887974 7 H 3.401802 2.166556 1.101100 2.168246 4.313808 8 H 2.181340 3.393998 2.170201 1.100533 2.522989 9 C 2.237295 2.877130 3.052457 2.763751 2.650397 10 H 2.445391 3.561492 3.882578 3.413683 2.568898 11 C 3.025376 2.177745 2.738400 3.123184 3.771980 12 H 3.736961 2.455583 3.431800 3.981672 4.515610 13 C 2.838432 3.747867 3.407879 2.918209 2.964395 14 C 3.858634 2.913759 2.976824 3.479734 4.531319 15 O 4.914334 3.470140 3.535294 4.319560 5.655794 16 O 3.276310 4.765597 4.203914 3.390887 3.005411 17 O 3.790376 3.790658 3.424702 3.417890 4.162317 18 C 1.488110 2.529432 2.891918 2.499791 2.210934 19 H 2.111210 3.215473 3.415391 2.947610 2.623741 20 H 2.161773 3.340582 3.866772 3.416289 2.487286 21 C 2.512743 1.499180 2.516705 2.906204 3.497728 22 H 3.315714 2.134780 3.079224 3.580363 4.272051 23 H 3.194509 2.128375 3.346225 3.760777 4.056296 6 7 8 9 10 6 H 0.000000 7 H 2.500153 0.000000 8 H 4.301901 2.506094 0.000000 9 C 3.595353 3.861143 3.452296 0.000000 10 H 4.320240 4.803580 4.116837 1.097724 0.000000 11 C 2.515999 3.375593 3.934224 1.412910 2.255626 12 H 2.482272 4.074535 4.894417 2.215917 2.691805 13 C 4.425046 3.918464 3.135237 1.486960 2.243369 14 C 3.012323 3.144018 3.970791 2.327466 3.356083 15 O 3.205863 3.354244 4.730411 3.535884 4.549114 16 O 5.530156 4.656714 3.260945 2.503488 2.933152 17 O 4.167795 3.576400 3.572293 2.354924 3.331219 18 C 3.519847 3.988679 3.477738 2.759784 2.664191 19 H 4.173838 4.443101 3.789466 3.839812 3.705263 20 H 4.222548 4.965822 4.330183 2.795434 2.264795 21 C 2.217624 3.500130 4.004357 3.000142 3.212801 22 H 2.581136 3.930963 4.628481 4.119137 4.287982 23 H 2.501348 4.273240 4.852857 2.979407 3.020759 11 12 13 14 15 11 C 0.000000 12 H 1.089869 0.000000 13 C 2.335005 3.337321 0.000000 14 C 1.490004 2.258595 2.278650 0.000000 15 O 2.503915 2.960199 3.403419 1.219957 0.000000 16 O 3.542654 4.530108 1.220764 3.403693 4.430333 17 O 2.362239 3.331940 1.407786 1.408643 2.232327 18 C 3.202329 3.489222 3.883174 4.415219 5.404993 19 H 4.277769 4.542095 4.837606 5.419664 6.352788 20 H 3.426504 3.544809 4.057478 4.785326 5.854569 21 C 2.713327 2.690595 4.238024 3.933347 4.691433 22 H 3.762382 3.623488 5.315978 4.893487 5.510365 23 H 2.545602 2.120310 4.387649 3.933510 4.685065 16 17 18 19 20 16 O 0.000000 17 O 2.233153 0.000000 18 C 4.527435 4.739616 0.000000 19 H 5.343841 5.705908 1.124859 0.000000 20 H 4.656760 5.064706 1.131506 1.819367 0.000000 21 C 5.169467 4.688829 1.519144 2.171042 2.168252 22 H 6.210608 5.712224 2.173866 2.281517 2.843686 23 H 5.406761 4.814024 2.151972 2.941430 2.251993 21 22 23 21 C 0.000000 22 H 1.123647 0.000000 23 H 1.110291 1.803483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413441 1.296376 0.302777 2 6 0 1.239859 -1.419311 0.316311 3 6 0 0.837771 -0.729339 1.453948 4 6 0 0.919556 0.662362 1.453279 5 1 0 1.317680 2.387625 0.183273 6 1 0 1.012244 -2.490721 0.210430 7 1 0 0.310421 -1.253160 2.266312 8 1 0 0.465046 1.248160 2.266565 9 6 0 -0.234392 0.633995 -1.057880 10 1 0 0.244865 1.231308 -1.844346 11 6 0 -0.364944 -0.771908 -1.005829 12 1 0 -0.022091 -1.446676 -1.790018 13 6 0 -1.363146 1.210338 -0.280197 14 6 0 -1.600394 -1.055194 -0.222551 15 8 0 -2.165205 -2.068463 0.155031 16 8 0 -1.685093 2.334937 0.068934 17 8 0 -2.200473 0.163580 0.149971 18 6 0 2.469936 0.631642 -0.507418 19 1 0 3.456945 0.883652 -0.030330 20 1 0 2.484223 1.049446 -1.558866 21 6 0 2.312659 -0.877599 -0.579898 22 1 0 3.281975 -1.374598 -0.304212 23 1 0 2.072796 -1.163641 -1.625552 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2535420 0.8461335 0.6479043 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 467.5964862302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999076 0.006120 -0.004353 0.042319 Ang= 4.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.489512574340E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-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 -0.014866041 -0.001190347 0.008896011 2 6 0.002179818 0.002177003 0.001475056 3 6 0.002325192 -0.009617972 0.003921702 4 6 0.018406884 0.008173233 -0.012493733 5 1 -0.001161597 -0.001365930 -0.000445464 6 1 0.000231088 -0.000252825 0.002604885 7 1 -0.000004093 0.000336132 0.000563057 8 1 0.000366363 -0.000307066 -0.000794784 9 6 -0.000493090 -0.005835552 -0.001619393 10 1 -0.002940400 -0.001119981 0.004538051 11 6 0.004459886 0.014973685 -0.015693538 12 1 -0.001111611 -0.002306152 0.004592699 13 6 0.000072098 0.001189370 0.001640285 14 6 -0.000324806 0.000818715 0.002821799 15 8 0.000267146 -0.001491838 -0.000694581 16 8 0.000712814 -0.000888983 -0.002192018 17 8 -0.002172648 0.000079835 0.002108344 18 6 0.001154421 -0.000712397 -0.004626529 19 1 0.001405710 0.000120285 -0.000047816 20 1 -0.003955203 0.002655588 0.003564433 21 6 -0.011386808 0.000895264 0.002429344 22 1 -0.000125365 0.000294142 0.000214182 23 1 0.006960244 -0.006624209 -0.000761991 ------------------------------------------------------------------- Cartesian Forces: Max 0.018406884 RMS 0.005256102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018139083 RMS 0.002954710 Search for a saddle point. Step number 21 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 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 --- -0.27973 -0.00044 0.00256 0.00991 0.01082 Eigenvalues --- 0.01317 0.01557 0.01729 0.01968 0.02239 Eigenvalues --- 0.02612 0.02746 0.02803 0.03330 0.03415 Eigenvalues --- 0.03864 0.04385 0.04653 0.04709 0.05315 Eigenvalues --- 0.06372 0.06701 0.07700 0.08844 0.09011 Eigenvalues --- 0.09636 0.09928 0.10882 0.11286 0.11380 Eigenvalues --- 0.12168 0.15226 0.15633 0.16426 0.17251 Eigenvalues --- 0.18964 0.19902 0.21621 0.24000 0.26277 Eigenvalues --- 0.27991 0.30945 0.32090 0.33206 0.34989 Eigenvalues --- 0.35387 0.35985 0.36352 0.37479 0.39781 Eigenvalues --- 0.40688 0.40920 0.41342 0.42333 0.46208 Eigenvalues --- 0.48909 0.50026 0.54340 0.59400 0.69159 Eigenvalues --- 0.95568 0.97369 1.27998 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A16 R4 1 0.27099 -0.26638 -0.24561 0.24204 -0.22472 A34 R16 R7 R13 A20 1 0.21251 0.20231 0.20042 0.19773 0.19066 RFO step: Lambda0=4.849939358D-04 Lambda=-4.31173593D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.04933756 RMS(Int)= 0.00630587 Iteration 2 RMS(Cart)= 0.01004533 RMS(Int)= 0.00044293 Iteration 3 RMS(Cart)= 0.00003005 RMS(Int)= 0.00044243 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65206 -0.01814 0.00000 -0.00283 -0.00275 2.64931 R2 2.08237 -0.00094 0.00000 0.00030 0.00030 2.08267 R3 2.81212 -0.00088 0.00000 0.00384 0.00381 2.81593 R4 2.62662 -0.00524 0.00000 0.00003 0.00003 2.62665 R5 2.07951 0.00104 0.00000 0.00088 0.00088 2.08039 R6 2.83304 -0.00686 0.00000 -0.00970 -0.00976 2.82328 R7 2.63447 0.00871 0.00000 0.00180 0.00190 2.63637 R8 2.08078 0.00009 0.00000 0.00020 0.00020 2.08098 R9 2.07971 -0.00030 0.00000 -0.00014 -0.00014 2.07957 R10 2.07440 -0.00532 0.00000 0.00006 -0.00020 2.07419 R11 2.67001 -0.00969 0.00000 -0.00502 -0.00480 2.66522 R12 2.80995 0.00077 0.00000 0.00487 0.00489 2.81483 R13 4.27984 0.00068 0.00000 0.26903 0.26886 4.54871 R14 2.05955 0.00655 0.00000 -0.00254 -0.00253 2.05703 R15 2.81570 -0.00002 0.00000 -0.00429 -0.00405 2.81165 R16 4.00680 0.00102 0.00000 -0.02748 -0.02727 3.97953 R17 2.30691 0.00029 0.00000 -0.00004 -0.00004 2.30687 R18 2.66033 0.00109 0.00000 -0.00073 -0.00115 2.65918 R19 2.30538 0.00068 0.00000 -0.00022 -0.00022 2.30516 R20 2.66195 -0.00083 0.00000 0.00613 0.00585 2.66780 R21 2.12568 0.00044 0.00000 0.00397 0.00397 2.12964 R22 2.13824 -0.00480 0.00000 -0.01491 -0.01473 2.12351 R23 2.87077 0.00251 0.00000 -0.00020 -0.00008 2.87069 R24 2.12339 0.00017 0.00000 0.00456 0.00456 2.12794 R25 2.09815 0.00645 0.00000 0.00731 0.00731 2.10546 A1 2.10100 -0.00131 0.00000 -0.00178 -0.00235 2.09865 A2 2.08791 0.00051 0.00000 -0.01720 -0.01779 2.07012 A3 2.03199 0.00103 0.00000 -0.00081 -0.00133 2.03066 A4 2.09697 0.00161 0.00000 -0.00150 -0.00147 2.09550 A5 2.11405 -0.00181 0.00000 -0.00522 -0.00564 2.10841 A6 2.02896 0.00014 0.00000 -0.00080 -0.00077 2.02819 A7 2.06938 -0.00069 0.00000 0.00053 0.00046 2.06984 A8 2.10162 0.00034 0.00000 0.00202 0.00206 2.10368 A9 2.09828 0.00031 0.00000 -0.00148 -0.00147 2.09681 A10 2.06239 0.00191 0.00000 -0.00478 -0.00503 2.05735 A11 2.10678 -0.00133 0.00000 -0.00018 -0.00048 2.10631 A12 2.10225 -0.00048 0.00000 -0.00107 -0.00132 2.10093 A13 2.22455 -0.00131 0.00000 -0.01445 -0.01403 2.21052 A14 2.08888 0.00116 0.00000 0.01634 0.01670 2.10559 A15 1.87158 0.00051 0.00000 -0.00185 -0.00261 1.86897 A16 1.87306 -0.00058 0.00000 -0.02771 -0.02789 1.84518 A17 2.16577 0.00283 0.00000 0.01234 0.01249 2.17826 A18 1.85997 0.00189 0.00000 0.00765 0.00638 1.86635 A19 2.11926 -0.00380 0.00000 0.00719 0.00687 2.12613 A20 1.74401 0.00553 0.00000 0.04617 0.04648 1.79050 A21 2.35581 0.00003 0.00000 -0.00459 -0.00406 2.35175 A22 1.89981 -0.00011 0.00000 0.00292 0.00093 1.90074 A23 2.02721 0.00009 0.00000 0.00282 0.00335 2.03055 A24 2.35251 -0.00041 0.00000 0.00339 0.00379 2.35630 A25 1.90471 -0.00014 0.00000 -0.00204 -0.00364 1.90106 A26 2.02589 0.00056 0.00000 -0.00087 -0.00046 2.02543 A27 1.88509 -0.00209 0.00000 0.00399 0.00105 1.88613 A28 1.86707 0.00139 0.00000 -0.02757 -0.02759 1.83948 A29 1.92831 0.00009 0.00000 0.01544 0.01558 1.94389 A30 1.97824 -0.00113 0.00000 -0.00144 -0.00202 1.97621 A31 1.87582 -0.00109 0.00000 0.00516 0.00515 1.88098 A32 1.91098 -0.00035 0.00000 -0.01013 -0.01037 1.90061 A33 1.90055 0.00105 0.00000 0.01785 0.01777 1.91832 A34 1.70550 0.00238 0.00000 -0.07290 -0.07208 1.63342 A35 1.98728 0.00152 0.00000 -0.00460 -0.00488 1.98240 A36 1.88685 -0.00172 0.00000 0.00780 0.00786 1.89471 A37 1.89158 -0.00044 0.00000 0.00943 0.00921 1.90080 A38 1.91602 0.00040 0.00000 -0.01375 -0.01377 1.90225 A39 1.89996 -0.00075 0.00000 0.02787 0.02789 1.92784 A40 1.87914 0.00098 0.00000 -0.02840 -0.02817 1.85097 A41 1.89746 -0.00670 0.00000 -0.02316 -0.02327 1.87419 D1 2.93799 0.00016 0.00000 0.03906 0.03908 2.97706 D2 -0.04011 -0.00049 0.00000 0.08083 0.08082 0.04071 D3 -0.58856 0.00104 0.00000 -0.01977 -0.01959 -0.60815 D4 2.71653 0.00039 0.00000 0.02199 0.02215 2.73869 D5 -1.47196 0.00028 0.00000 0.09338 0.09319 -1.37877 D6 2.77452 0.00074 0.00000 0.09482 0.09484 2.86937 D7 0.63600 0.00011 0.00000 0.06098 0.06093 0.69693 D8 1.29948 0.00063 0.00000 0.03678 0.03674 1.33622 D9 -0.73722 0.00108 0.00000 0.03822 0.03839 -0.69883 D10 -2.87574 0.00046 0.00000 0.00438 0.00448 -2.87126 D11 -2.93871 -0.00004 0.00000 0.00526 0.00523 -2.93348 D12 0.02488 -0.00033 0.00000 0.01187 0.01192 0.03680 D13 0.52606 0.00016 0.00000 0.03271 0.03270 0.55876 D14 -2.79354 -0.00013 0.00000 0.03933 0.03939 -2.75415 D15 -0.43062 0.00135 0.00000 0.01021 0.01026 -0.42036 D16 1.70347 0.00162 0.00000 -0.00478 -0.00488 1.69859 D17 -2.54762 0.00163 0.00000 -0.02911 -0.02906 -2.57668 D18 3.02217 0.00127 0.00000 0.03674 0.03680 3.05897 D19 -1.12691 0.00154 0.00000 0.02175 0.02166 -1.10526 D20 0.90518 0.00155 0.00000 -0.00259 -0.00252 0.90265 D21 -0.00695 -0.00135 0.00000 -0.02405 -0.02395 -0.03090 D22 2.97159 -0.00079 0.00000 -0.06561 -0.06548 2.90611 D23 -2.97088 -0.00106 0.00000 -0.03102 -0.03098 -3.00187 D24 0.00765 -0.00050 0.00000 -0.07258 -0.07251 -0.06486 D25 -1.33881 0.00144 0.00000 0.00619 0.00632 -1.33249 D26 2.32578 0.00033 0.00000 0.00579 0.00618 2.33196 D27 -0.04172 -0.00174 0.00000 0.04028 0.04043 -0.00129 D28 -2.64422 -0.00205 0.00000 -0.00978 -0.00976 -2.65398 D29 2.62825 -0.00050 0.00000 0.04567 0.04588 2.67413 D30 0.02575 -0.00081 0.00000 -0.00438 -0.00430 0.02145 D31 -0.52667 0.00175 0.00000 0.12392 0.12391 -0.40276 D32 2.64582 0.00122 0.00000 0.07377 0.07389 2.71971 D33 3.04301 0.00140 0.00000 0.12839 0.12828 -3.11189 D34 -0.06769 0.00086 0.00000 0.07824 0.07827 0.01058 D35 -0.26830 0.00616 0.00000 0.00894 0.00931 -0.25899 D36 1.17055 -0.00011 0.00000 0.02296 0.02307 1.19362 D37 -2.58562 0.00229 0.00000 0.08052 0.08051 -2.50511 D38 -3.10342 0.00029 0.00000 -0.11704 -0.11706 3.06271 D39 0.02419 0.00052 0.00000 -0.07102 -0.07090 -0.04670 D40 0.55972 -0.00244 0.00000 -0.16739 -0.16753 0.39219 D41 -2.59586 -0.00221 0.00000 -0.12137 -0.12137 -2.71722 D42 0.48698 0.00628 0.00000 -0.04320 -0.04417 0.44281 D43 0.08269 -0.00067 0.00000 -0.12260 -0.12263 -0.03994 D44 -3.03456 -0.00109 0.00000 -0.16197 -0.16213 3.08650 D45 -0.06676 0.00012 0.00000 0.12032 0.12016 0.05339 D46 3.06378 0.00030 0.00000 0.15672 0.15653 -3.06288 D47 -0.68951 0.00318 0.00000 0.00967 0.00969 -0.67983 D48 -2.72078 0.00209 0.00000 0.03137 0.03139 -2.68939 D49 1.49383 0.00254 0.00000 0.03081 0.03100 1.52483 D50 -0.13149 -0.00035 0.00000 -0.05232 -0.05239 -0.18388 D51 -2.24944 0.00052 0.00000 -0.04909 -0.04917 -2.29861 D52 1.98084 -0.00045 0.00000 -0.02320 -0.02323 1.95761 D53 1.95148 0.00044 0.00000 -0.09523 -0.09527 1.85621 D54 -0.16647 0.00132 0.00000 -0.09200 -0.09206 -0.25852 D55 -2.21937 0.00034 0.00000 -0.06611 -0.06611 -2.28548 D56 -2.28533 -0.00047 0.00000 -0.08452 -0.08481 -2.37014 D57 1.87990 0.00041 0.00000 -0.08129 -0.08159 1.79831 D58 -0.17300 -0.00057 0.00000 -0.05540 -0.05565 -0.22865 D59 0.44812 0.00616 0.00000 0.05253 0.05219 0.50032 D60 -1.72186 0.00505 0.00000 0.03445 0.03371 -1.68815 D61 2.48519 0.00443 0.00000 0.05153 0.05117 2.53636 Item Value Threshold Converged? Maximum Force 0.018139 0.000015 NO RMS Force 0.002955 0.000010 NO Maximum Displacement 0.233167 0.000060 NO RMS Displacement 0.050088 0.000040 NO Predicted change in Energy=-2.191795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.802900 6.351485 -1.632915 2 6 0 -4.366745 4.073339 -0.265493 3 6 0 -5.357573 5.043252 -0.363114 4 6 0 -5.083252 6.208172 -1.080074 5 1 0 -3.589576 7.175558 -2.332935 6 1 0 -4.611849 3.071300 0.118968 7 1 0 -6.384063 4.830273 -0.026038 8 1 0 -5.897976 6.890416 -1.366052 9 6 0 -3.975919 4.711960 -3.079013 10 1 0 -2.991455 5.007959 -3.463691 11 6 0 -4.288241 3.519735 -2.393296 12 1 0 -3.574104 2.732231 -2.159313 13 6 0 -5.223121 5.168424 -3.753457 14 6 0 -5.720092 3.223714 -2.668798 15 8 0 -6.479378 2.308274 -2.397758 16 8 0 -5.512579 6.102892 -4.483661 17 8 0 -6.259258 4.263746 -3.456602 18 6 0 -2.637424 5.799575 -0.886231 19 1 0 -2.415482 6.553396 -0.078437 20 1 0 -1.728951 5.723329 -1.543191 21 6 0 -2.922514 4.454923 -0.239467 22 1 0 -2.578651 4.483600 0.832422 23 1 0 -2.327970 3.651858 -0.732374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716195 0.000000 3 C 2.396013 1.389965 0.000000 4 C 1.401953 2.394669 1.395107 0.000000 5 H 1.102103 3.808158 3.398932 2.176365 0.000000 6 H 3.805667 1.100894 2.162661 3.391149 4.888947 7 H 3.399785 2.167916 1.101209 2.168341 4.316398 8 H 2.179679 3.389959 2.170238 1.100461 2.518904 9 C 2.192984 2.911439 3.065099 2.731409 2.602924 10 H 2.411482 3.604637 3.900428 3.390834 2.516911 11 C 2.971959 2.200042 2.754308 3.095850 3.722475 12 H 3.664484 2.452224 3.427523 3.940108 4.446745 13 C 2.813069 3.754795 3.395316 2.871866 2.952108 14 C 3.812037 2.886050 2.959445 3.440436 4.502107 15 O 4.908775 3.482130 3.588639 4.346800 5.660884 16 O 3.333400 4.819229 4.257438 3.432173 3.078015 17 O 3.703806 3.714974 3.315167 3.288110 4.107125 18 C 1.490127 2.521062 2.871391 2.487289 2.211985 19 H 2.093347 3.161186 3.319259 2.870445 2.616935 20 H 2.168847 3.363471 3.875821 3.420656 2.488894 21 C 2.512713 1.494017 2.508173 2.906767 3.497061 22 H 3.326510 2.137992 3.076512 3.592328 4.276458 23 H 3.205367 2.133595 3.354225 3.774549 4.070615 6 7 8 9 10 6 H 0.000000 7 H 2.501151 0.000000 8 H 4.294770 2.505216 0.000000 9 C 3.650103 3.890220 3.372567 0.000000 10 H 4.383123 4.833096 4.048653 1.097617 0.000000 11 C 2.572408 3.422556 3.874011 1.410373 2.245487 12 H 2.526350 4.104694 4.829093 2.219601 2.686973 13 C 4.446038 3.918645 3.019998 1.489546 2.256113 14 C 3.003843 3.163237 3.895316 2.329225 3.355718 15 O 3.225490 3.463325 4.732703 3.536823 4.537634 16 O 5.584448 4.716932 3.238551 2.503808 2.931771 17 O 4.113463 3.479266 3.376436 2.357351 3.351483 18 C 3.514578 3.964439 3.471507 2.789761 2.719429 19 H 4.121648 4.326839 3.728176 3.850884 3.765643 20 H 4.255247 4.976883 4.332925 2.903529 2.407071 21 C 2.212857 3.488375 4.006768 3.039531 3.272037 22 H 2.576334 3.916414 4.652308 4.159787 4.347637 23 H 2.505580 4.282460 4.861558 3.057166 3.120788 11 12 13 14 15 11 C 0.000000 12 H 1.088532 0.000000 13 C 2.332855 3.345981 0.000000 14 C 1.487860 2.259733 2.281526 0.000000 15 O 2.503745 2.945711 3.405372 1.219840 0.000000 16 O 3.541374 4.530081 1.220744 3.409759 4.436758 17 O 2.359889 3.352394 1.407176 1.411737 2.234608 18 C 3.192822 3.450609 3.912182 4.394934 5.406894 19 H 4.250752 4.502638 4.827707 5.358843 6.317877 20 H 3.482595 3.568034 4.171621 4.841928 5.912651 21 C 2.716388 2.660459 4.260282 3.904352 4.681624 22 H 3.775843 3.606757 5.337836 4.869754 5.511967 23 H 2.572699 2.105878 4.450709 3.929318 4.670430 16 17 18 19 20 16 O 0.000000 17 O 2.234914 0.000000 18 C 4.615195 4.699282 0.000000 19 H 5.403792 5.606167 1.126959 0.000000 20 H 4.806898 5.129834 1.123714 1.818197 0.000000 21 C 5.238074 4.639004 1.519101 2.164856 2.175579 22 H 6.284169 5.656052 2.165412 2.267232 2.811130 23 H 5.497405 4.821913 2.175343 2.975603 2.303744 21 22 23 21 C 0.000000 22 H 1.126059 0.000000 23 H 1.114160 1.789754 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363158 1.321784 0.256560 2 6 0 1.271457 -1.391726 0.335079 3 6 0 0.858534 -0.687612 1.460121 4 6 0 0.883949 0.706734 1.421698 5 1 0 1.258028 2.410330 0.120011 6 1 0 1.080498 -2.473370 0.260577 7 1 0 0.370053 -1.208820 2.298208 8 1 0 0.364960 1.294224 2.194044 9 6 0 -0.260775 0.654940 -1.057722 10 1 0 0.192327 1.263602 -1.850811 11 6 0 -0.340878 -0.752609 -1.018468 12 1 0 0.044947 -1.418595 -1.788210 13 6 0 -1.399546 1.180617 -0.254221 14 6 0 -1.545965 -1.095888 -0.216188 15 8 0 -2.121462 -2.130898 0.076329 16 8 0 -1.816177 2.294977 0.019338 17 8 0 -2.131888 0.095900 0.262701 18 6 0 2.471184 0.665192 -0.492869 19 1 0 3.409940 0.921831 0.075384 20 1 0 2.571334 1.087640 -1.529325 21 6 0 2.335098 -0.846260 -0.561147 22 1 0 3.318430 -1.315911 -0.277429 23 1 0 2.128401 -1.171807 -1.606444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2546853 0.8487601 0.6475967 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 467.8677408854 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.001534 0.001380 -0.013461 Ang= 1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.500374647795E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010792105 0.002349676 0.007957254 2 6 0.000883161 0.002578029 0.003103581 3 6 0.000346124 -0.007817631 0.003159985 4 6 0.013232863 0.004050634 -0.012176572 5 1 -0.000899497 -0.001597546 -0.001049646 6 1 0.000149591 -0.000441475 0.000753161 7 1 -0.000041991 -0.000161546 -0.000344281 8 1 0.000468740 0.000812969 0.001015582 9 6 0.000337816 -0.004783639 -0.000123398 10 1 -0.002978443 -0.000717061 0.002895721 11 6 0.001517183 0.011232584 -0.009655446 12 1 -0.000566961 -0.002910879 0.002894076 13 6 0.001190868 -0.000409256 0.000451580 14 6 0.000541603 0.001824124 0.000114981 15 8 -0.000394260 0.000003359 0.001162652 16 8 -0.000164728 0.000199447 0.000298409 17 8 -0.000451458 -0.001990703 -0.000330492 18 6 -0.001812713 0.000701416 -0.001907948 19 1 0.003200239 -0.000355030 -0.000012424 20 1 -0.002291848 0.000860701 0.000618633 21 6 -0.004970725 -0.000402549 0.003065278 22 1 -0.001516185 0.000297659 0.000239659 23 1 0.005012728 -0.003323282 -0.002130345 ------------------------------------------------------------------- Cartesian Forces: Max 0.013232863 RMS 0.003832126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012860629 RMS 0.002055734 Search for a saddle point. Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 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 --- -0.28128 0.00163 0.00754 0.00942 0.01160 Eigenvalues --- 0.01337 0.01553 0.01738 0.02004 0.02249 Eigenvalues --- 0.02558 0.02740 0.02808 0.03358 0.03432 Eigenvalues --- 0.03852 0.04427 0.04639 0.04727 0.05303 Eigenvalues --- 0.06319 0.06688 0.07667 0.08812 0.09040 Eigenvalues --- 0.09806 0.09890 0.10899 0.11291 0.11422 Eigenvalues --- 0.12178 0.15210 0.15630 0.16439 0.17247 Eigenvalues --- 0.19036 0.19892 0.21593 0.24137 0.26497 Eigenvalues --- 0.28189 0.31040 0.32150 0.33201 0.34988 Eigenvalues --- 0.35442 0.35989 0.36358 0.37564 0.39856 Eigenvalues --- 0.40685 0.40939 0.41477 0.42353 0.46327 Eigenvalues --- 0.49075 0.49992 0.54696 0.59428 0.69109 Eigenvalues --- 0.95583 0.97376 1.27335 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A16 R4 1 0.26941 -0.26359 -0.24496 0.23607 -0.22489 R13 A34 R7 R16 A20 1 0.22219 0.20532 0.19976 0.19646 0.19009 RFO step: Lambda0=3.646157416D-04 Lambda=-2.30312911D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03434115 RMS(Int)= 0.00068661 Iteration 2 RMS(Cart)= 0.00076579 RMS(Int)= 0.00018989 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00018989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64931 -0.01286 0.00000 -0.01443 -0.01438 2.63493 R2 2.08267 -0.00070 0.00000 0.00000 0.00000 2.08267 R3 2.81593 0.00019 0.00000 0.00168 0.00165 2.81759 R4 2.62665 -0.00352 0.00000 0.00522 0.00526 2.63191 R5 2.08039 0.00063 0.00000 0.00330 0.00330 2.08368 R6 2.82328 -0.00357 0.00000 -0.00332 -0.00337 2.81991 R7 2.63637 0.00743 0.00000 0.00434 0.00444 2.64081 R8 2.08098 -0.00003 0.00000 -0.00083 -0.00083 2.08015 R9 2.07957 -0.00011 0.00000 0.00021 0.00021 2.07978 R10 2.07419 -0.00446 0.00000 -0.00886 -0.00904 2.06516 R11 2.66522 -0.00744 0.00000 -0.00205 -0.00242 2.66280 R12 2.81483 -0.00036 0.00000 0.00121 0.00125 2.81608 R13 4.54871 0.00031 0.00000 -0.11607 -0.11610 4.43261 R14 2.05703 0.00488 0.00000 0.00751 0.00733 2.06436 R15 2.81165 -0.00060 0.00000 0.00177 0.00169 2.81334 R16 3.97953 0.00092 0.00000 0.06396 0.06405 4.04358 R17 2.30687 0.00001 0.00000 -0.00011 -0.00011 2.30676 R18 2.65918 0.00028 0.00000 0.00286 0.00295 2.66213 R19 2.30516 0.00050 0.00000 0.00146 0.00146 2.30663 R20 2.66780 -0.00183 0.00000 -0.00597 -0.00595 2.66184 R21 2.12964 0.00038 0.00000 -0.00027 -0.00027 2.12938 R22 2.12351 -0.00172 0.00000 -0.00421 -0.00411 2.11941 R23 2.87069 0.00212 0.00000 0.00565 0.00586 2.87655 R24 2.12794 -0.00023 0.00000 -0.00118 -0.00118 2.12677 R25 2.10546 0.00468 0.00000 0.01495 0.01507 2.12052 A1 2.09865 -0.00072 0.00000 -0.00224 -0.00236 2.09629 A2 2.07012 0.00069 0.00000 0.00867 0.00851 2.07864 A3 2.03066 0.00058 0.00000 0.00353 0.00349 2.03415 A4 2.09550 0.00088 0.00000 -0.00378 -0.00384 2.09166 A5 2.10841 -0.00060 0.00000 -0.00186 -0.00211 2.10630 A6 2.02819 -0.00005 0.00000 -0.00227 -0.00227 2.02592 A7 2.06984 -0.00084 0.00000 -0.00406 -0.00397 2.06588 A8 2.10368 0.00037 0.00000 0.00160 0.00155 2.10523 A9 2.09681 0.00044 0.00000 0.00265 0.00262 2.09942 A10 2.05735 0.00140 0.00000 0.00331 0.00321 2.06057 A11 2.10631 -0.00078 0.00000 0.00327 0.00304 2.10934 A12 2.10093 -0.00041 0.00000 -0.00011 -0.00033 2.10059 A13 2.21052 0.00014 0.00000 0.00369 0.00308 2.21361 A14 2.10559 -0.00004 0.00000 -0.01077 -0.01039 2.09520 A15 1.86897 0.00021 0.00000 -0.00369 -0.00377 1.86519 A16 1.84518 -0.00015 0.00000 -0.01681 -0.01722 1.82796 A17 2.17826 0.00175 0.00000 0.02542 0.02513 2.20339 A18 1.86635 0.00115 0.00000 0.00245 0.00238 1.86873 A19 2.12613 -0.00243 0.00000 -0.02575 -0.02539 2.10073 A20 1.79050 0.00344 0.00000 0.01219 0.01218 1.80267 A21 2.35175 -0.00002 0.00000 -0.00101 -0.00096 2.35080 A22 1.90074 0.00020 0.00000 0.00320 0.00304 1.90378 A23 2.03055 -0.00017 0.00000 -0.00202 -0.00197 2.02859 A24 2.35630 -0.00048 0.00000 -0.00385 -0.00374 2.35256 A25 1.90106 0.00031 0.00000 0.00221 0.00184 1.90290 A26 2.02543 0.00018 0.00000 0.00211 0.00223 2.02766 A27 1.88613 -0.00181 0.00000 -0.00182 -0.00208 1.88406 A28 1.83948 0.00136 0.00000 0.02984 0.02992 1.86940 A29 1.94389 0.00016 0.00000 -0.01317 -0.01328 1.93061 A30 1.97621 -0.00045 0.00000 0.00284 0.00248 1.97869 A31 1.88098 -0.00102 0.00000 -0.02367 -0.02372 1.85726 A32 1.90061 -0.00019 0.00000 0.00124 0.00085 1.90146 A33 1.91832 0.00014 0.00000 0.00263 0.00315 1.92148 A34 1.63342 0.00242 0.00000 0.03901 0.03913 1.67256 A35 1.98240 0.00056 0.00000 -0.00078 -0.00110 1.98130 A36 1.89471 -0.00116 0.00000 -0.01108 -0.01092 1.88379 A37 1.90080 -0.00022 0.00000 0.00998 0.00988 1.91068 A38 1.90225 0.00056 0.00000 0.00315 0.00302 1.90527 A39 1.92784 -0.00063 0.00000 -0.00791 -0.00733 1.92051 A40 1.85097 0.00091 0.00000 0.00707 0.00690 1.85787 A41 1.87419 -0.00331 0.00000 -0.05828 -0.05782 1.81638 D1 2.97706 -0.00047 0.00000 -0.02146 -0.02133 2.95573 D2 0.04071 -0.00154 0.00000 -0.05674 -0.05672 -0.01601 D3 -0.60815 0.00106 0.00000 0.00440 0.00453 -0.60362 D4 2.73869 -0.00001 0.00000 -0.03088 -0.03087 2.70782 D5 -1.37877 -0.00088 0.00000 -0.05892 -0.05906 -1.43783 D6 2.86937 -0.00053 0.00000 -0.04138 -0.04115 2.82822 D7 0.69693 -0.00049 0.00000 -0.03667 -0.03681 0.66012 D8 1.33622 0.00026 0.00000 -0.03558 -0.03565 1.30058 D9 -0.69883 0.00061 0.00000 -0.01804 -0.01773 -0.71656 D10 -2.87126 0.00065 0.00000 -0.01333 -0.01339 -2.88465 D11 -2.93348 0.00027 0.00000 -0.01969 -0.01980 -2.95328 D12 0.03680 0.00009 0.00000 -0.01821 -0.01823 0.01856 D13 0.55876 -0.00048 0.00000 0.00697 0.00684 0.56560 D14 -2.75415 -0.00066 0.00000 0.00845 0.00840 -2.74574 D15 -0.42036 0.00115 0.00000 -0.03866 -0.03850 -0.45887 D16 1.69859 0.00140 0.00000 -0.04309 -0.04314 1.65545 D17 -2.57668 0.00174 0.00000 -0.03536 -0.03564 -2.61233 D18 3.05897 0.00024 0.00000 -0.01269 -0.01252 3.04645 D19 -1.10526 0.00049 0.00000 -0.01712 -0.01716 -1.12241 D20 0.90265 0.00083 0.00000 -0.00938 -0.00966 0.89299 D21 -0.03090 -0.00060 0.00000 0.01038 0.01041 -0.02048 D22 2.90611 0.00041 0.00000 0.04596 0.04604 2.95215 D23 -3.00187 -0.00042 0.00000 0.00901 0.00896 -2.99291 D24 -0.06486 0.00060 0.00000 0.04459 0.04458 -0.02028 D25 -1.33249 0.00109 0.00000 0.02524 0.02531 -1.30718 D26 2.33196 0.00026 0.00000 0.05346 0.05348 2.38544 D27 -0.00129 -0.00112 0.00000 -0.00079 -0.00069 -0.00198 D28 -2.65398 -0.00132 0.00000 0.00379 0.00373 -2.65024 D29 2.67413 -0.00044 0.00000 -0.02806 -0.02787 2.64626 D30 0.02145 -0.00064 0.00000 -0.02348 -0.02345 -0.00200 D31 -0.40276 0.00035 0.00000 -0.03243 -0.03244 -0.43520 D32 2.71971 0.00083 0.00000 -0.02123 -0.02121 2.69850 D33 -3.11189 -0.00033 0.00000 -0.01163 -0.01163 -3.12352 D34 0.01058 0.00015 0.00000 -0.00043 -0.00040 0.01018 D35 -0.25899 0.00331 0.00000 -0.01923 -0.01952 -0.27850 D36 1.19362 -0.00045 0.00000 0.01122 0.01128 1.20490 D37 -2.50511 0.00093 0.00000 0.01628 0.01610 -2.48901 D38 3.06271 0.00122 0.00000 0.05942 0.05935 3.12206 D39 -0.04670 0.00088 0.00000 0.03985 0.03992 -0.00679 D40 0.39219 -0.00035 0.00000 0.04666 0.04682 0.43901 D41 -2.71722 -0.00070 0.00000 0.02709 0.02739 -2.68984 D42 0.44281 0.00525 0.00000 0.00108 0.00149 0.44430 D43 -0.03994 0.00045 0.00000 0.02555 0.02551 -0.01443 D44 3.08650 0.00084 0.00000 0.03442 0.03441 3.12091 D45 0.05339 -0.00088 0.00000 -0.04031 -0.04022 0.01317 D46 -3.06288 -0.00114 0.00000 -0.05558 -0.05547 -3.11834 D47 -0.67983 0.00139 0.00000 0.03511 0.03554 -0.64429 D48 -2.68939 0.00027 0.00000 0.02016 0.02040 -2.66899 D49 1.52483 0.00102 0.00000 0.03107 0.03137 1.55620 D50 -0.18388 0.00002 0.00000 0.05148 0.05145 -0.13243 D51 -2.29861 0.00073 0.00000 0.06390 0.06395 -2.23466 D52 1.95761 -0.00034 0.00000 0.05799 0.05802 2.01564 D53 1.85621 0.00132 0.00000 0.09109 0.09101 1.94722 D54 -0.25852 0.00203 0.00000 0.10351 0.10351 -0.15501 D55 -2.28548 0.00096 0.00000 0.09760 0.09758 -2.18790 D56 -2.37014 0.00005 0.00000 0.06469 0.06466 -2.30548 D57 1.79831 0.00075 0.00000 0.07711 0.07717 1.87548 D58 -0.22865 -0.00031 0.00000 0.07120 0.07124 -0.15741 D59 0.50032 0.00314 0.00000 0.02323 0.02289 0.52320 D60 -1.68815 0.00302 0.00000 0.02264 0.02242 -1.66573 D61 2.53636 0.00216 0.00000 0.01896 0.01873 2.55509 Item Value Threshold Converged? Maximum Force 0.012861 0.000015 NO RMS Force 0.002056 0.000010 NO Maximum Displacement 0.127143 0.000060 NO RMS Displacement 0.034383 0.000040 NO Predicted change in Energy=-1.117963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817580 6.335368 -1.632090 2 6 0 -4.363422 4.050459 -0.270627 3 6 0 -5.365401 5.012339 -0.373445 4 6 0 -5.090933 6.183567 -1.084622 5 1 0 -3.614945 7.153703 -2.341945 6 1 0 -4.602239 3.049532 0.125507 7 1 0 -6.392505 4.789213 -0.046399 8 1 0 -5.902036 6.882338 -1.339754 9 6 0 -3.969284 4.748320 -3.080576 10 1 0 -2.993088 5.043627 -3.473162 11 6 0 -4.277300 3.559752 -2.389218 12 1 0 -3.579853 2.755051 -2.145523 13 6 0 -5.214693 5.178918 -3.776462 14 6 0 -5.710755 3.258384 -2.655248 15 8 0 -6.476321 2.364891 -2.330477 16 8 0 -5.509965 6.107341 -4.511930 17 8 0 -6.244529 4.262437 -3.486558 18 6 0 -2.642636 5.782686 -0.899194 19 1 0 -2.355589 6.538921 -0.114699 20 1 0 -1.759812 5.685903 -1.584110 21 6 0 -2.926558 4.450044 -0.220551 22 1 0 -2.622145 4.513981 0.861046 23 1 0 -2.297485 3.642634 -0.680482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715204 0.000000 3 C 2.393814 1.392747 0.000000 4 C 1.394343 2.396249 1.397455 0.000000 5 H 1.102102 3.805351 3.394780 2.168079 0.000000 6 H 3.808091 1.102638 2.164250 3.394909 4.889508 7 H 3.396359 2.170994 1.100767 2.171686 4.309895 8 H 2.174763 3.395571 2.172240 1.100573 2.511735 9 C 2.154030 2.922014 3.057353 2.702195 2.541063 10 H 2.395396 3.622213 3.903471 3.377208 2.473616 11 C 2.913525 2.176382 2.712437 3.041114 3.654782 12 H 3.624747 2.409833 3.379910 3.894046 4.403175 13 C 2.808493 3.780074 3.410424 2.875872 2.918357 14 C 3.754835 2.851158 2.898664 3.377534 4.434421 15 O 4.829217 3.398303 3.474637 4.248969 5.578560 16 O 3.348080 4.851183 4.283339 3.453670 3.065095 17 O 3.691365 3.731717 3.320647 3.284938 4.072379 18 C 1.491002 2.521272 2.878071 2.487820 2.215086 19 H 2.116914 3.201273 3.384725 2.923890 2.631455 20 H 2.158359 3.343456 3.862599 3.404926 2.484002 21 C 2.518096 1.492231 2.507490 2.904520 3.504848 22 H 3.310928 2.127812 3.049226 3.559221 4.267662 23 H 3.235284 2.145320 3.373792 3.797765 4.101678 6 7 8 9 10 6 H 0.000000 7 H 2.502217 0.000000 8 H 4.304284 2.508884 0.000000 9 C 3.683135 3.883285 3.364524 0.000000 10 H 4.417715 4.833577 4.048983 1.092835 0.000000 11 C 2.586456 3.387399 3.844570 1.409093 2.241878 12 H 2.507902 4.056495 4.803779 2.235867 2.710073 13 C 4.487177 3.930965 3.051496 1.490207 2.246291 14 C 3.000837 3.100695 3.860072 2.330994 3.352878 15 O 3.164297 3.331873 4.660329 3.539579 4.540294 16 O 5.628498 4.738914 3.288927 2.503879 2.923217 17 O 4.149129 3.483402 3.404402 2.361703 3.343995 18 C 3.515706 3.971872 3.467999 2.754694 2.700803 19 H 4.157039 4.400322 3.767755 3.821869 3.731163 20 H 4.237055 4.962908 4.318470 2.828469 2.345635 21 C 2.211131 3.486854 4.002766 3.058756 3.306999 22 H 2.570292 3.887779 4.605466 4.172059 4.382177 23 H 2.512625 4.299523 4.891126 3.126964 3.200891 11 12 13 14 15 11 C 0.000000 12 H 1.092412 0.000000 13 C 2.329131 3.347805 0.000000 14 C 1.488754 2.248090 2.278519 0.000000 15 O 2.503366 2.928474 3.406072 1.220614 0.000000 16 O 3.537736 4.534651 1.220683 3.406485 4.438301 17 O 2.359642 3.342317 1.408738 1.408586 2.234040 18 C 3.135879 3.405626 3.906237 4.343867 5.331701 19 H 4.212108 4.465505 4.840722 5.336051 6.269978 20 H 3.392117 3.495372 4.123063 4.759215 5.816497 21 C 2.705594 2.646755 4.290842 3.885814 4.626064 22 H 3.770186 3.612547 5.354431 4.845653 5.446015 23 H 2.616547 2.139771 4.522761 3.962040 4.670952 16 17 18 19 20 16 O 0.000000 17 O 2.234870 0.000000 18 C 4.623726 4.688203 0.000000 19 H 5.428811 5.628113 1.126818 0.000000 20 H 4.776336 5.075258 1.121541 1.800488 0.000000 21 C 5.276036 4.659499 1.522203 2.168090 2.178976 22 H 6.304536 5.664503 2.169902 2.263518 2.845313 23 H 5.574478 4.882354 2.178712 2.951603 2.297952 21 22 23 21 C 0.000000 22 H 1.125436 0.000000 23 H 1.122132 1.800266 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290301 1.348906 0.301368 2 6 0 1.316869 -1.366155 0.292791 3 6 0 0.855275 -0.714671 1.433951 4 6 0 0.828657 0.682529 1.435837 5 1 0 1.125204 2.433016 0.191481 6 1 0 1.184378 -2.456134 0.191785 7 1 0 0.373711 -1.280214 2.246322 8 1 0 0.309980 1.227850 2.238868 9 6 0 -0.270778 0.698076 -1.032536 10 1 0 0.150037 1.346274 -1.805221 11 6 0 -0.284531 -0.710940 -1.027379 12 1 0 0.125036 -1.363682 -1.801683 13 6 0 -1.456364 1.144946 -0.248054 14 6 0 -1.474585 -1.133483 -0.238952 15 8 0 -1.967617 -2.207969 0.064849 16 8 0 -1.929848 2.230142 0.048977 17 8 0 -2.149955 0.012976 0.223241 18 6 0 2.425090 0.766032 -0.470384 19 1 0 3.374516 1.074420 0.052307 20 1 0 2.471634 1.209225 -1.499592 21 6 0 2.379482 -0.753035 -0.556734 22 1 0 3.370904 -1.171731 -0.227520 23 1 0 2.237465 -1.073446 -1.622730 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578313 0.8588136 0.6515524 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 468.6836445616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999719 -0.011251 0.003215 -0.020594 Ang= -2.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511384564319E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.000592791 0.000751530 0.000940219 2 6 0.000449065 0.001041164 -0.000263152 3 6 0.000965298 -0.000898747 0.000363944 4 6 0.000703398 0.000022144 -0.000565659 5 1 0.000049589 0.000341231 0.000275206 6 1 0.000146671 0.000086085 -0.000540602 7 1 0.000027209 -0.000012361 -0.000073776 8 1 0.000086499 0.000024466 0.000028333 9 6 -0.001300540 -0.000806941 0.000347203 10 1 0.000600693 -0.000769189 0.000907539 11 6 0.000218891 0.000664469 -0.001385069 12 1 -0.000040595 -0.000248517 0.000102902 13 6 -0.000395947 0.000233985 0.000095331 14 6 0.000180931 -0.000222540 0.000245589 15 8 0.000037668 0.000018313 0.000134454 16 8 0.000071296 -0.000107120 0.000013092 17 8 0.000027994 0.000374829 -0.000523712 18 6 -0.000211544 -0.000008843 -0.000258329 19 1 0.000165676 0.000069576 -0.000225504 20 1 -0.000534556 -0.000438644 -0.000692953 21 6 -0.001669322 -0.000282169 0.000522517 22 1 -0.000268557 0.000224805 0.000080327 23 1 0.001282974 -0.000057527 0.000472098 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669322 RMS 0.000541113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001402697 RMS 0.000370700 Search for a saddle point. Step number 23 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 16 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 --- -0.27386 -0.00057 0.00795 0.00938 0.01177 Eigenvalues --- 0.01365 0.01581 0.01774 0.01976 0.02150 Eigenvalues --- 0.02301 0.02660 0.02895 0.03370 0.03453 Eigenvalues --- 0.03835 0.04490 0.04677 0.04738 0.05352 Eigenvalues --- 0.06340 0.06725 0.07697 0.08965 0.09044 Eigenvalues --- 0.09785 0.09942 0.10920 0.11285 0.11431 Eigenvalues --- 0.12179 0.15211 0.15723 0.16436 0.17245 Eigenvalues --- 0.19014 0.19950 0.21706 0.24171 0.26461 Eigenvalues --- 0.28182 0.31024 0.32128 0.33178 0.34991 Eigenvalues --- 0.35413 0.35999 0.36356 0.37532 0.39838 Eigenvalues --- 0.40691 0.40933 0.41467 0.42391 0.46328 Eigenvalues --- 0.49087 0.49998 0.54836 0.59422 0.69158 Eigenvalues --- 0.95580 0.97373 1.26590 Eigenvectors required to have negative eigenvalues: R11 A41 R1 R13 A16 1 0.26367 -0.26326 0.24697 -0.23347 -0.22614 R4 A34 R16 R7 A20 1 0.22493 -0.20995 -0.20907 -0.19975 -0.19228 RFO step: Lambda0=2.275850079D-05 Lambda=-1.44263188D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.06224538 RMS(Int)= 0.00399577 Iteration 2 RMS(Cart)= 0.00525432 RMS(Int)= 0.00091964 Iteration 3 RMS(Cart)= 0.00002088 RMS(Int)= 0.00091959 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00091959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63493 -0.00114 0.00000 0.00151 0.00190 2.63683 R2 2.08267 0.00009 0.00000 0.00174 0.00174 2.08441 R3 2.81759 -0.00052 0.00000 0.00109 0.00092 2.81850 R4 2.63191 -0.00092 0.00000 -0.00346 -0.00326 2.62866 R5 2.08368 -0.00030 0.00000 -0.00097 -0.00097 2.08272 R6 2.81991 -0.00135 0.00000 -0.01070 -0.01103 2.80888 R7 2.64081 0.00026 0.00000 -0.00264 -0.00200 2.63880 R8 2.08015 -0.00004 0.00000 -0.00027 -0.00027 2.07988 R9 2.07978 -0.00005 0.00000 -0.00073 -0.00073 2.07905 R10 2.06516 0.00029 0.00000 0.00334 0.00279 2.06795 R11 2.66280 -0.00140 0.00000 0.00061 -0.00076 2.66204 R12 2.81608 0.00015 0.00000 -0.00175 -0.00190 2.81418 R13 4.43261 0.00001 0.00000 -0.22581 -0.22617 4.20644 R14 2.06436 0.00032 0.00000 0.00161 0.00101 2.06537 R15 2.81334 -0.00005 0.00000 -0.00167 -0.00173 2.81161 R16 4.04358 0.00065 0.00000 0.13842 0.13896 4.18254 R17 2.30676 -0.00011 0.00000 -0.00058 -0.00058 2.30618 R18 2.66213 -0.00022 0.00000 -0.00298 -0.00273 2.65940 R19 2.30663 0.00000 0.00000 -0.00068 -0.00068 2.30595 R20 2.66184 0.00053 0.00000 0.00688 0.00720 2.66904 R21 2.12938 -0.00007 0.00000 -0.00159 -0.00159 2.12779 R22 2.11941 -0.00011 0.00000 0.00319 0.00325 2.12266 R23 2.87655 0.00000 0.00000 0.00194 0.00231 2.87885 R24 2.12677 0.00002 0.00000 0.00143 0.00143 2.12820 R25 2.12052 0.00064 0.00000 0.00288 0.00350 2.12402 A1 2.09629 0.00024 0.00000 -0.00440 -0.00383 2.09246 A2 2.07864 -0.00027 0.00000 0.01280 0.01116 2.08980 A3 2.03415 0.00005 0.00000 -0.00918 -0.00814 2.02601 A4 2.09166 0.00002 0.00000 0.00324 0.00382 2.09548 A5 2.10630 0.00004 0.00000 -0.01390 -0.01579 2.09051 A6 2.02592 -0.00007 0.00000 0.00274 0.00376 2.02968 A7 2.06588 0.00036 0.00000 -0.00180 -0.00230 2.06358 A8 2.10523 -0.00014 0.00000 0.00160 0.00182 2.10705 A9 2.09942 -0.00021 0.00000 0.00017 0.00053 2.09996 A10 2.06057 -0.00026 0.00000 0.00358 0.00327 2.06384 A11 2.10934 0.00004 0.00000 -0.00548 -0.00536 2.10398 A12 2.10059 0.00020 0.00000 0.00347 0.00370 2.10430 A13 2.21361 -0.00084 0.00000 -0.04662 -0.04815 2.16546 A14 2.09520 0.00038 0.00000 0.02780 0.02835 2.12355 A15 1.86519 0.00043 0.00000 0.00452 0.00504 1.87024 A16 1.82796 0.00112 0.00000 0.00147 0.00081 1.82878 A17 2.20339 -0.00012 0.00000 -0.00138 -0.00363 2.19976 A18 1.86873 0.00004 0.00000 -0.00232 -0.00215 1.86658 A19 2.10073 0.00017 0.00000 0.01069 0.01277 2.11351 A20 1.80267 0.00055 0.00000 0.04094 0.03852 1.84119 A21 2.35080 0.00006 0.00000 0.00154 0.00175 2.35254 A22 1.90378 -0.00019 0.00000 -0.00267 -0.00312 1.90067 A23 2.02859 0.00013 0.00000 0.00107 0.00127 2.02986 A24 2.35256 -0.00008 0.00000 0.00143 0.00158 2.35414 A25 1.90290 -0.00006 0.00000 -0.00114 -0.00142 1.90148 A26 2.02766 0.00013 0.00000 -0.00030 -0.00016 2.02750 A27 1.88406 -0.00023 0.00000 0.00153 0.00153 1.88559 A28 1.86940 -0.00058 0.00000 -0.00752 -0.00649 1.86291 A29 1.93061 0.00018 0.00000 -0.00556 -0.00494 1.92566 A30 1.97869 0.00051 0.00000 0.00590 0.00264 1.98133 A31 1.85726 0.00032 0.00000 0.00190 0.00079 1.85805 A32 1.90146 0.00020 0.00000 0.00244 0.00295 1.90442 A33 1.92148 -0.00063 0.00000 0.00247 0.00472 1.92620 A34 1.67256 0.00042 0.00000 0.06463 0.06588 1.73843 A35 1.98130 -0.00037 0.00000 0.00521 0.00211 1.98341 A36 1.88379 0.00017 0.00000 -0.00667 -0.00546 1.87833 A37 1.91068 0.00030 0.00000 0.01061 0.01042 1.92109 A38 1.90527 0.00013 0.00000 -0.00139 -0.00127 1.90400 A39 1.92051 -0.00005 0.00000 -0.01318 -0.01039 1.91012 A40 1.85787 -0.00017 0.00000 0.00559 0.00485 1.86272 A41 1.81638 0.00047 0.00000 -0.07092 -0.07114 1.74523 D1 2.95573 -0.00002 0.00000 0.01464 0.01554 2.97128 D2 -0.01601 0.00007 0.00000 0.00385 0.00409 -0.01192 D3 -0.60362 0.00006 0.00000 0.01043 0.01149 -0.59213 D4 2.70782 0.00014 0.00000 -0.00036 0.00004 2.70785 D5 -1.43783 -0.00040 0.00000 -0.11308 -0.11275 -1.55058 D6 2.82822 -0.00055 0.00000 -0.10820 -0.10752 2.72070 D7 0.66012 -0.00023 0.00000 -0.11156 -0.11188 0.54824 D8 1.30058 -0.00028 0.00000 -0.11626 -0.11586 1.18471 D9 -0.71656 -0.00043 0.00000 -0.11137 -0.11064 -0.82719 D10 -2.88465 -0.00011 0.00000 -0.11474 -0.11499 -2.99964 D11 -2.95328 0.00006 0.00000 0.00202 0.00114 -2.95213 D12 0.01856 0.00010 0.00000 0.00179 0.00155 0.02011 D13 0.56560 0.00011 0.00000 0.02561 0.02447 0.59007 D14 -2.74574 0.00015 0.00000 0.02538 0.02487 -2.72087 D15 -0.45887 -0.00032 0.00000 -0.12426 -0.12358 -0.58245 D16 1.65545 -0.00027 0.00000 -0.12738 -0.12768 1.52778 D17 -2.61233 -0.00022 0.00000 -0.11880 -0.11943 -2.73176 D18 3.04645 -0.00030 0.00000 -0.10180 -0.10133 2.94512 D19 -1.12241 -0.00024 0.00000 -0.10491 -0.10542 -1.22784 D20 0.89299 -0.00019 0.00000 -0.09634 -0.09718 0.79581 D21 -0.02048 0.00027 0.00000 0.03134 0.03124 0.01076 D22 2.95215 0.00017 0.00000 0.04117 0.04177 2.99392 D23 -2.99291 0.00022 0.00000 0.03142 0.03070 -2.96221 D24 -0.02028 0.00012 0.00000 0.04124 0.04124 0.02096 D25 -1.30718 0.00002 0.00000 0.03570 0.03751 -1.26967 D26 2.38544 -0.00008 0.00000 0.06618 0.06795 2.45339 D27 -0.00198 0.00000 0.00000 0.03095 0.03126 0.02928 D28 -2.65024 -0.00023 0.00000 0.01339 0.01276 -2.63748 D29 2.64626 0.00013 0.00000 0.01219 0.01341 2.65967 D30 -0.00200 -0.00010 0.00000 -0.00538 -0.00509 -0.00709 D31 -0.43520 -0.00012 0.00000 -0.02526 -0.02604 -0.46124 D32 2.69850 -0.00025 0.00000 -0.03462 -0.03592 2.66258 D33 -3.12352 0.00018 0.00000 0.01658 0.01697 -3.10655 D34 0.01018 0.00004 0.00000 0.00721 0.00708 0.01726 D35 -0.27850 -0.00018 0.00000 -0.05984 -0.06094 -0.33944 D36 1.20490 -0.00048 0.00000 0.06276 0.06300 1.26790 D37 -2.48901 -0.00028 0.00000 0.07860 0.07930 -2.40971 D38 3.12206 0.00011 0.00000 0.00164 0.00148 3.12354 D39 -0.00679 0.00012 0.00000 0.00191 0.00154 -0.00525 D40 0.43901 0.00000 0.00000 -0.01089 -0.01064 0.42836 D41 -2.68984 0.00001 0.00000 -0.01063 -0.01059 -2.70043 D42 0.44430 -0.00011 0.00000 -0.12455 -0.12268 0.32162 D43 -0.01443 0.00004 0.00000 -0.00600 -0.00608 -0.02051 D44 3.12091 -0.00007 0.00000 -0.01341 -0.01390 3.10701 D45 0.01317 -0.00010 0.00000 0.00266 0.00294 0.01611 D46 -3.11834 -0.00009 0.00000 0.00285 0.00296 -3.11538 D47 -0.64429 -0.00094 0.00000 0.05001 0.05114 -0.59315 D48 -2.66899 -0.00053 0.00000 0.06069 0.06087 -2.60812 D49 1.55620 -0.00062 0.00000 0.05541 0.05440 1.61060 D50 -0.13243 0.00041 0.00000 0.15555 0.15555 0.02312 D51 -2.23466 0.00034 0.00000 0.16160 0.16201 -2.07265 D52 2.01564 0.00050 0.00000 0.16317 0.16278 2.17842 D53 1.94722 0.00014 0.00000 0.15149 0.15106 2.09828 D54 -0.15501 0.00007 0.00000 0.15754 0.15753 0.00252 D55 -2.18790 0.00023 0.00000 0.15911 0.15830 -2.02960 D56 -2.30548 0.00029 0.00000 0.15659 0.15643 -2.14905 D57 1.87548 0.00022 0.00000 0.16264 0.16290 2.03837 D58 -0.15741 0.00037 0.00000 0.16420 0.16366 0.00625 D59 0.52320 -0.00033 0.00000 0.08163 0.07963 0.60283 D60 -1.66573 -0.00003 0.00000 0.07674 0.07693 -1.58880 D61 2.55509 -0.00007 0.00000 0.08218 0.08119 2.63628 Item Value Threshold Converged? Maximum Force 0.001403 0.000015 NO RMS Force 0.000371 0.000010 NO Maximum Displacement 0.269694 0.000060 NO RMS Displacement 0.061864 0.000040 NO Predicted change in Energy=-9.909475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.808638 6.346514 -1.617839 2 6 0 -4.375938 4.042679 -0.298254 3 6 0 -5.372991 5.008109 -0.391943 4 6 0 -5.080764 6.196461 -1.064505 5 1 0 -3.597854 7.196142 -2.288928 6 1 0 -4.619760 3.030460 0.063196 7 1 0 -6.406651 4.780082 -0.090399 8 1 0 -5.875092 6.925719 -1.282767 9 6 0 -3.990340 4.781234 -3.081154 10 1 0 -3.007696 5.061355 -3.472894 11 6 0 -4.255077 3.575213 -2.403037 12 1 0 -3.524809 2.797614 -2.165175 13 6 0 -5.249375 5.185663 -3.765979 14 6 0 -5.681196 3.237471 -2.659523 15 8 0 -6.419699 2.320042 -2.340209 16 8 0 -5.571767 6.106452 -4.499143 17 8 0 -6.250383 4.240168 -3.475296 18 6 0 -2.628651 5.742238 -0.934456 19 1 0 -2.246852 6.511270 -0.206003 20 1 0 -1.800171 5.563142 -1.671520 21 6 0 -2.953934 4.459089 -0.180442 22 1 0 -2.731920 4.608321 0.913518 23 1 0 -2.279515 3.633971 -0.537766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714919 0.000000 3 C 2.396111 1.391024 0.000000 4 C 1.395349 2.392216 1.396394 0.000000 5 H 1.103023 3.809531 3.396639 2.167394 0.000000 6 H 3.805261 1.102127 2.164626 3.392315 4.891798 7 H 3.396535 2.170429 1.100626 2.170942 4.308157 8 H 2.172091 3.395386 2.173224 1.100187 2.504256 9 C 2.150444 2.904941 3.032335 2.694210 2.571663 10 H 2.394654 3.603904 3.884548 3.374376 2.511449 11 C 2.914781 2.159455 2.710613 3.056856 3.681859 12 H 3.602058 2.400001 3.383256 3.896747 4.400875 13 C 2.835102 3.754254 3.380966 2.889309 2.991860 14 C 3.775940 2.815608 2.893453 3.414707 4.488734 15 O 4.853033 3.363632 3.480954 4.294973 5.633985 16 O 3.386467 4.830800 4.256167 3.470723 3.157341 17 O 3.721419 3.694069 3.296455 3.317681 4.145017 18 C 1.491487 2.519179 2.892174 2.497217 2.210834 19 H 2.111777 3.261205 3.473733 2.977783 2.575429 20 H 2.156500 3.291236 3.835417 3.395858 2.505903 21 C 2.521706 1.486395 2.489577 2.885037 3.514514 22 H 3.253983 2.119230 2.973099 3.457143 4.207413 23 H 3.295856 2.149278 3.388084 3.832859 4.182541 6 7 8 9 10 6 H 0.000000 7 H 2.505543 0.000000 8 H 4.308192 2.511585 0.000000 9 C 3.653535 3.844889 3.374211 0.000000 10 H 4.384885 4.803465 4.061338 1.094311 0.000000 11 C 2.551874 3.380721 3.886559 1.408692 2.215664 12 H 2.493747 4.066926 4.831535 2.233940 2.664968 13 C 4.438908 3.874748 3.096072 1.489200 2.264172 14 C 2.929624 3.083233 3.941602 2.328083 3.337024 15 O 3.085584 3.333708 4.756789 3.536700 4.521011 16 O 5.584172 4.679028 3.332908 2.503558 2.952943 17 O 4.079614 3.431247 3.487150 2.357094 3.345052 18 C 3.509069 3.988917 3.472942 2.717727 2.655361 19 H 4.221280 4.507140 3.807271 3.781438 3.654273 20 H 4.168189 4.932827 4.314246 2.719428 2.225950 21 C 2.208012 3.468774 3.979013 3.097103 3.347514 22 H 2.603197 3.813267 4.480350 4.191769 4.418360 23 H 2.490407 4.306618 4.931410 3.272913 3.344047 11 12 13 14 15 11 C 0.000000 12 H 1.092946 0.000000 13 C 2.332335 3.352533 0.000000 14 C 1.487841 2.255628 2.281703 0.000000 15 O 2.502997 2.939235 3.407971 1.220256 0.000000 16 O 3.540409 4.537163 1.220376 3.409872 4.440370 17 O 2.360752 3.350542 1.407294 1.412396 2.236957 18 C 3.081881 3.314903 3.898140 4.309031 5.297133 19 H 4.180952 4.388937 4.842087 5.341558 6.287598 20 H 3.242458 3.296394 4.052931 4.631117 5.683738 21 C 2.722891 2.650577 4.318916 3.882801 4.609950 22 H 3.793002 3.658645 5.344960 4.831571 5.424267 23 H 2.717634 2.213303 4.652868 4.028709 4.702800 16 17 18 19 20 16 O 0.000000 17 O 2.234233 0.000000 18 C 4.636979 4.672155 0.000000 19 H 5.445180 5.645746 1.125977 0.000000 20 H 4.745057 4.980788 1.123262 1.801724 0.000000 21 C 5.312064 4.665893 1.523423 2.170730 2.184814 22 H 6.293332 5.637093 2.170585 2.260494 2.908996 23 H 5.713544 4.976379 2.173488 2.896547 2.288420 21 22 23 21 C 0.000000 22 H 1.126193 0.000000 23 H 1.123984 1.805617 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314632 1.361495 0.272498 2 6 0 1.286467 -1.352913 0.317010 3 6 0 0.838449 -0.673201 1.444937 4 6 0 0.858558 0.722924 1.426284 5 1 0 1.193187 2.452381 0.163509 6 1 0 1.120326 -2.438497 0.224331 7 1 0 0.332892 -1.210723 2.261551 8 1 0 0.387545 1.300135 2.235843 9 6 0 -0.273670 0.701690 -1.018378 10 1 0 0.148176 1.317753 -1.818396 11 6 0 -0.276896 -0.706982 -1.025344 12 1 0 0.154307 -1.347139 -1.799162 13 6 0 -1.465008 1.139866 -0.239641 14 6 0 -1.464941 -1.141835 -0.242323 15 8 0 -1.952845 -2.220138 0.054722 16 8 0 -1.953535 2.220228 0.049282 17 8 0 -2.149106 0.001599 0.226013 18 6 0 2.400943 0.738455 -0.537615 19 1 0 3.375440 1.113626 -0.116393 20 1 0 2.352723 1.100998 -1.599667 21 6 0 2.393012 -0.784391 -0.496445 22 1 0 3.362907 -1.145937 -0.052712 23 1 0 2.347103 -1.186761 -1.544935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578606 0.8594557 0.6515562 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 468.7522212079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007007 -0.000431 -0.000487 Ang= 0.81 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) = -0.512804173617E-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 -0.000366423 -0.001764468 -0.000514193 2 6 -0.000018479 -0.003602730 -0.001035137 3 6 -0.003011265 0.003131906 -0.000679574 4 6 0.000376853 0.000177088 0.000482763 5 1 -0.000288752 -0.000957766 -0.000449347 6 1 -0.000230111 -0.000274354 0.000432671 7 1 -0.000112467 0.000140250 0.000207737 8 1 -0.000437734 -0.000225693 -0.000265042 9 6 0.004160508 0.001356814 -0.000703184 10 1 -0.001421254 0.001938284 -0.001373043 11 6 -0.002467260 0.000094578 0.003502334 12 1 -0.000564641 -0.000420424 -0.000715264 13 6 0.001516540 -0.000641530 -0.000033234 14 6 -0.000425601 0.000944360 -0.001568629 15 8 -0.000349913 0.000062303 0.000086110 16 8 -0.000188350 0.000600134 0.000061582 17 8 -0.000080097 -0.002119854 0.001186771 18 6 -0.000691458 0.001758555 0.000692090 19 1 0.000936934 -0.000305069 0.000522126 20 1 -0.000914212 -0.000325184 0.000524196 21 6 0.004756718 0.000402558 -0.001202212 22 1 0.000133292 -0.000203027 -0.000188470 23 1 -0.000312828 0.000233269 0.001028948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004756718 RMS 0.001375924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003551013 RMS 0.000921932 Search for a saddle point. Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 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 --- -0.27085 0.00147 0.00595 0.00968 0.01182 Eigenvalues --- 0.01345 0.01618 0.01781 0.01931 0.02099 Eigenvalues --- 0.02336 0.02654 0.02999 0.03381 0.03562 Eigenvalues --- 0.03936 0.04499 0.04716 0.04860 0.05327 Eigenvalues --- 0.06374 0.06762 0.07668 0.08907 0.09071 Eigenvalues --- 0.09765 0.09967 0.10938 0.11288 0.11412 Eigenvalues --- 0.12178 0.15080 0.15530 0.16424 0.17081 Eigenvalues --- 0.18983 0.19816 0.21851 0.24272 0.26446 Eigenvalues --- 0.28235 0.31017 0.32068 0.33101 0.34988 Eigenvalues --- 0.35373 0.35991 0.36354 0.37554 0.39791 Eigenvalues --- 0.40699 0.40900 0.41446 0.42475 0.46248 Eigenvalues --- 0.49060 0.49954 0.55090 0.59417 0.69066 Eigenvalues --- 0.95580 0.97382 1.25368 Eigenvectors required to have negative eigenvalues: R13 R11 A41 R1 R4 1 0.26375 -0.26014 0.25927 -0.23779 -0.22551 A34 A16 A20 R7 R16 1 0.21652 0.20837 0.20391 0.19897 0.19745 RFO step: Lambda0=1.165652237D-04 Lambda=-5.69718626D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01926105 RMS(Int)= 0.00021479 Iteration 2 RMS(Cart)= 0.00026448 RMS(Int)= 0.00008881 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63683 0.00028 0.00000 -0.00672 -0.00669 2.63013 R2 2.08441 -0.00052 0.00000 -0.00111 -0.00111 2.08330 R3 2.81850 0.00080 0.00000 -0.00286 -0.00282 2.81568 R4 2.62866 0.00355 0.00000 0.00514 0.00511 2.63376 R5 2.08272 0.00044 0.00000 0.00060 0.00060 2.08331 R6 2.80888 0.00319 0.00000 0.01113 0.01110 2.81998 R7 2.63880 -0.00090 0.00000 0.00066 0.00065 2.63945 R8 2.07988 0.00013 0.00000 0.00002 0.00002 2.07990 R9 2.07905 0.00022 0.00000 0.00080 0.00080 2.07985 R10 2.06795 -0.00131 0.00000 -0.00309 -0.00307 2.06488 R11 2.66204 0.00248 0.00000 -0.00062 -0.00059 2.66145 R12 2.81418 -0.00059 0.00000 -0.00002 -0.00003 2.81415 R13 4.20644 -0.00081 0.00000 -0.00943 -0.00948 4.19696 R14 2.06537 0.00037 0.00000 -0.00004 -0.00003 2.06534 R15 2.81161 0.00013 0.00000 0.00204 0.00205 2.81366 R16 4.18254 -0.00008 0.00000 0.00367 0.00372 4.18626 R17 2.30618 0.00047 0.00000 0.00041 0.00041 2.30658 R18 2.65940 0.00109 0.00000 0.00525 0.00524 2.66464 R19 2.30595 0.00019 0.00000 0.00081 0.00081 2.30676 R20 2.66904 -0.00203 0.00000 -0.00885 -0.00884 2.66020 R21 2.12779 0.00045 0.00000 0.00028 0.00028 2.12807 R22 2.12266 -0.00068 0.00000 0.00111 0.00108 2.12373 R23 2.87885 0.00004 0.00000 0.00183 0.00182 2.88067 R24 2.12820 -0.00018 0.00000 -0.00130 -0.00130 2.12690 R25 2.12402 -0.00145 0.00000 -0.00201 -0.00198 2.12204 A1 2.09246 -0.00081 0.00000 -0.00095 -0.00103 2.09143 A2 2.08980 0.00123 0.00000 0.00588 0.00584 2.09564 A3 2.02601 -0.00034 0.00000 0.00234 0.00227 2.02828 A4 2.09548 -0.00007 0.00000 -0.00387 -0.00385 2.09163 A5 2.09051 -0.00008 0.00000 0.00727 0.00716 2.09767 A6 2.02968 0.00017 0.00000 -0.00032 -0.00028 2.02940 A7 2.06358 -0.00072 0.00000 0.00077 0.00070 2.06428 A8 2.10705 0.00038 0.00000 -0.00094 -0.00091 2.10614 A9 2.09996 0.00031 0.00000 0.00048 0.00052 2.10048 A10 2.06384 0.00032 0.00000 -0.00055 -0.00056 2.06327 A11 2.10398 0.00018 0.00000 0.00370 0.00370 2.10768 A12 2.10430 -0.00051 0.00000 -0.00416 -0.00416 2.10014 A13 2.16546 0.00262 0.00000 0.03272 0.03280 2.19826 A14 2.12355 -0.00111 0.00000 -0.01858 -0.01884 2.10472 A15 1.87024 -0.00139 0.00000 -0.00299 -0.00303 1.86721 A16 1.82878 -0.00274 0.00000 -0.00271 -0.00279 1.82598 A17 2.19976 -0.00044 0.00000 0.00048 0.00034 2.20010 A18 1.86658 0.00042 0.00000 0.00114 0.00110 1.86768 A19 2.11351 -0.00033 0.00000 -0.00888 -0.00878 2.10473 A20 1.84119 -0.00021 0.00000 -0.00708 -0.00740 1.83379 A21 2.35254 -0.00037 0.00000 -0.00028 -0.00028 2.35226 A22 1.90067 0.00062 0.00000 0.00173 0.00165 1.90231 A23 2.02986 -0.00025 0.00000 -0.00126 -0.00126 2.02860 A24 2.35414 0.00026 0.00000 -0.00245 -0.00244 2.35170 A25 1.90148 0.00004 0.00000 0.00199 0.00197 1.90345 A26 2.02750 -0.00030 0.00000 0.00049 0.00050 2.02800 A27 1.88559 0.00031 0.00000 -0.00141 -0.00147 1.88412 A28 1.86291 0.00148 0.00000 0.01809 0.01806 1.88097 A29 1.92566 -0.00063 0.00000 -0.00825 -0.00816 1.91751 A30 1.98133 -0.00042 0.00000 0.00314 0.00302 1.98435 A31 1.85805 -0.00036 0.00000 -0.00653 -0.00651 1.85154 A32 1.90442 -0.00056 0.00000 -0.00184 -0.00182 1.90259 A33 1.92620 0.00051 0.00000 -0.00444 -0.00455 1.92165 A34 1.73843 -0.00096 0.00000 0.01483 0.01480 1.75323 A35 1.98341 -0.00022 0.00000 -0.00470 -0.00480 1.97861 A36 1.87833 0.00047 0.00000 -0.00013 -0.00013 1.87820 A37 1.92109 -0.00133 0.00000 0.00069 0.00070 1.92180 A38 1.90400 -0.00038 0.00000 0.00027 0.00035 1.90435 A39 1.91012 0.00154 0.00000 0.00716 0.00715 1.91728 A40 1.86272 -0.00010 0.00000 -0.00343 -0.00340 1.85932 A41 1.74523 -0.00341 0.00000 0.00539 0.00514 1.75038 D1 2.97128 -0.00031 0.00000 -0.01327 -0.01325 2.95802 D2 -0.01192 -0.00018 0.00000 -0.00575 -0.00574 -0.01766 D3 -0.59213 -0.00016 0.00000 0.00675 0.00675 -0.58538 D4 2.70785 -0.00003 0.00000 0.01428 0.01427 2.72213 D5 -1.55058 0.00050 0.00000 -0.00066 -0.00073 -1.55132 D6 2.72070 0.00043 0.00000 0.00125 0.00123 2.72193 D7 0.54824 0.00055 0.00000 0.01123 0.01133 0.55958 D8 1.18471 0.00051 0.00000 0.01781 0.01776 1.20247 D9 -0.82719 0.00044 0.00000 0.01973 0.01972 -0.80747 D10 -2.99964 0.00057 0.00000 0.02971 0.02982 -2.96982 D11 -2.95213 -0.00002 0.00000 -0.00431 -0.00435 -2.95648 D12 0.02011 -0.00016 0.00000 -0.00219 -0.00221 0.01790 D13 0.59007 -0.00012 0.00000 -0.01295 -0.01299 0.57707 D14 -2.72087 -0.00026 0.00000 -0.01083 -0.01085 -2.73173 D15 -0.58245 0.00057 0.00000 0.03066 0.03062 -0.55183 D16 1.52778 0.00028 0.00000 0.02794 0.02794 1.55572 D17 -2.73176 -0.00028 0.00000 0.02415 0.02420 -2.70756 D18 2.94512 0.00052 0.00000 0.02321 0.02315 2.96827 D19 -1.22784 0.00023 0.00000 0.02049 0.02048 -1.20736 D20 0.79581 -0.00033 0.00000 0.01671 0.01673 0.81254 D21 0.01076 -0.00049 0.00000 -0.00592 -0.00595 0.00481 D22 2.99392 -0.00055 0.00000 -0.01270 -0.01269 2.98123 D23 -2.96221 -0.00035 0.00000 -0.00789 -0.00793 -2.97014 D24 0.02096 -0.00042 0.00000 -0.01468 -0.01468 0.00628 D25 -1.26967 -0.00014 0.00000 0.00483 0.00507 -1.26460 D26 2.45339 0.00005 0.00000 -0.01790 -0.01764 2.43575 D27 0.02928 -0.00021 0.00000 -0.02140 -0.02154 0.00773 D28 -2.63748 0.00059 0.00000 -0.00339 -0.00364 -2.64113 D29 2.65967 -0.00052 0.00000 -0.00792 -0.00775 2.65191 D30 -0.00709 0.00029 0.00000 0.01009 0.01015 0.00305 D31 -0.46124 0.00034 0.00000 -0.00204 -0.00220 -0.46344 D32 2.66258 0.00077 0.00000 0.01196 0.01167 2.67425 D33 -3.10655 -0.00069 0.00000 -0.03324 -0.03314 -3.13970 D34 0.01726 -0.00027 0.00000 -0.01925 -0.01927 -0.00201 D35 -0.33944 0.00136 0.00000 0.00147 0.00153 -0.33791 D36 1.26790 0.00053 0.00000 -0.01760 -0.01767 1.25023 D37 -2.40971 -0.00020 0.00000 -0.03502 -0.03493 -2.44465 D38 3.12354 -0.00022 0.00000 0.00518 0.00522 3.12876 D39 -0.00525 -0.00022 0.00000 0.00214 0.00209 -0.00316 D40 0.42836 0.00058 0.00000 0.01921 0.01915 0.44751 D41 -2.70043 0.00058 0.00000 0.01618 0.01602 -2.68441 D42 0.32162 0.00086 0.00000 0.03864 0.03865 0.36027 D43 -0.02051 0.00010 0.00000 0.02051 0.02053 0.00002 D44 3.10701 0.00044 0.00000 0.03159 0.03151 3.13852 D45 0.01611 0.00006 0.00000 -0.01427 -0.01422 0.00189 D46 -3.11538 0.00005 0.00000 -0.01664 -0.01667 -3.13205 D47 -0.59315 0.00236 0.00000 -0.00447 -0.00462 -0.59777 D48 -2.60812 0.00114 0.00000 -0.01806 -0.01821 -2.62633 D49 1.61060 0.00174 0.00000 -0.00970 -0.00992 1.60068 D50 0.02312 -0.00044 0.00000 -0.02631 -0.02631 -0.00319 D51 -2.07265 -0.00062 0.00000 -0.02327 -0.02327 -2.09591 D52 2.17842 -0.00116 0.00000 -0.02333 -0.02341 2.15501 D53 2.09828 0.00078 0.00000 -0.00274 -0.00274 2.09554 D54 0.00252 0.00059 0.00000 0.00031 0.00030 0.00282 D55 -2.02960 0.00006 0.00000 0.00025 0.00016 -2.02945 D56 -2.14905 0.00031 0.00000 -0.01427 -0.01425 -2.16330 D57 2.03837 0.00013 0.00000 -0.01122 -0.01121 2.02717 D58 0.00625 -0.00041 0.00000 -0.01129 -0.01135 -0.00510 D59 0.60283 -0.00025 0.00000 -0.01530 -0.01527 0.58757 D60 -1.58880 -0.00012 0.00000 -0.01483 -0.01468 -1.60348 D61 2.63628 -0.00043 0.00000 -0.01701 -0.01695 2.61932 Item Value Threshold Converged? Maximum Force 0.003551 0.000015 NO RMS Force 0.000922 0.000010 NO Maximum Displacement 0.064708 0.000060 NO RMS Displacement 0.019321 0.000040 NO Predicted change in Energy=-2.313818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.821016 6.346040 -1.609783 2 6 0 -4.369685 4.043381 -0.280127 3 6 0 -5.374052 5.004607 -0.378961 4 6 0 -5.090337 6.190301 -1.060513 5 1 0 -3.619830 7.184533 -2.296672 6 1 0 -4.610694 3.034554 0.093452 7 1 0 -6.405209 4.772876 -0.071689 8 1 0 -5.894855 6.905254 -1.290583 9 6 0 -3.977200 4.767799 -3.086830 10 1 0 -3.000000 5.062551 -3.476915 11 6 0 -4.266502 3.574393 -2.397175 12 1 0 -3.552743 2.783830 -2.152111 13 6 0 -5.227194 5.182417 -3.782006 14 6 0 -5.693711 3.249020 -2.669398 15 8 0 -6.446314 2.345073 -2.342984 16 8 0 -5.540130 6.114915 -4.504751 17 8 0 -6.239860 4.240863 -3.505838 18 6 0 -2.635213 5.753699 -0.929275 19 1 0 -2.242995 6.514721 -0.197721 20 1 0 -1.811510 5.585293 -1.675031 21 6 0 -2.939801 4.459351 -0.183865 22 1 0 -2.697678 4.596441 0.906707 23 1 0 -2.272544 3.637502 -0.558448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715006 0.000000 3 C 2.392966 1.393727 0.000000 4 C 1.391807 2.395330 1.396739 0.000000 5 H 1.102435 3.807305 3.392195 2.163094 0.000000 6 H 3.806644 1.102442 2.164947 3.394176 4.890484 7 H 3.393911 2.172318 1.100636 2.171579 4.304065 8 H 2.171501 3.396687 2.171348 1.100609 2.503188 9 C 2.167234 2.925133 3.056113 2.714506 2.567619 10 H 2.409894 3.624113 3.903434 3.388263 2.505987 11 C 2.915556 2.170826 2.710234 3.050958 3.668978 12 H 3.613229 2.399622 3.375363 3.893562 4.403588 13 C 2.837236 3.780989 3.410850 2.905354 2.966194 14 C 3.771114 2.844762 2.903510 3.406421 4.464098 15 O 4.841230 3.384083 3.475665 4.274246 5.604599 16 O 3.374849 4.848571 4.275805 3.474301 3.115646 17 O 3.725265 3.733867 3.333210 3.331865 4.122116 18 C 1.489996 2.520908 2.892270 2.497094 2.210550 19 H 2.124270 3.261460 3.480921 2.992827 2.598060 20 H 2.149676 3.296590 3.835192 3.390335 2.492795 21 C 2.523762 1.492269 2.502188 2.896464 3.514685 22 H 3.264308 2.123690 2.997085 3.483556 4.220216 23 H 3.292302 2.154113 3.394193 3.835207 4.173492 6 7 8 9 10 6 H 0.000000 7 H 2.503861 0.000000 8 H 4.306616 2.508625 0.000000 9 C 3.676907 3.871217 3.387125 0.000000 10 H 4.410740 4.824409 4.068880 1.092687 0.000000 11 C 2.571598 3.379100 3.869201 1.408381 2.232595 12 H 2.494930 4.052286 4.818076 2.233829 2.693176 13 C 4.473541 3.914320 3.101794 1.489182 2.251187 14 C 2.975276 3.094586 3.912754 2.329667 3.346200 15 O 3.127476 3.324861 4.712420 3.538280 4.532942 16 O 5.612125 4.711843 3.328864 2.503592 2.935333 17 O 4.130890 3.479045 3.482149 2.360690 3.342559 18 C 3.513154 3.988777 3.475901 2.725431 2.664812 19 H 4.219282 4.513749 3.831833 3.795544 3.665374 20 H 4.179621 4.932828 4.308573 2.711400 2.220935 21 C 2.213331 3.481369 3.992444 3.098151 3.348380 22 H 2.600097 3.838512 4.514493 4.197008 4.418688 23 H 2.501093 4.313343 4.933089 3.252098 3.328274 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 C 2.329470 3.348666 0.000000 14 C 1.488926 2.251162 2.278938 0.000000 15 O 2.503147 2.932865 3.406986 1.220687 0.000000 16 O 3.538115 4.536601 1.220591 3.406679 4.439156 17 O 2.359546 3.343071 1.410066 1.407716 2.233578 18 C 3.092768 3.340256 3.896512 4.319243 5.304885 19 H 4.192578 4.410740 4.850523 5.355505 6.297301 20 H 3.254566 3.332820 4.033430 4.638796 5.694435 21 C 2.728008 2.656513 4.324536 3.902153 4.628996 22 H 3.797556 3.656919 5.359651 4.855954 5.448066 23 H 2.713074 2.215271 4.637677 4.038739 4.719672 16 17 18 19 20 16 O 0.000000 17 O 2.235961 0.000000 18 C 4.620936 4.681969 0.000000 19 H 5.438883 5.664715 1.126126 0.000000 20 H 4.710672 4.976910 1.123832 1.797904 0.000000 21 C 5.307792 4.687604 1.524384 2.170317 2.182741 22 H 6.298347 5.669572 2.171170 2.259712 2.903187 23 H 5.691046 4.979031 2.178838 2.899895 2.291986 21 22 23 21 C 0.000000 22 H 1.125507 0.000000 23 H 1.122934 1.801939 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303353 1.357122 0.300954 2 6 0 1.314478 -1.357862 0.299639 3 6 0 0.855614 -0.699618 1.439215 4 6 0 0.852907 0.697117 1.440524 5 1 0 1.153172 2.444765 0.201757 6 1 0 1.167398 -2.445696 0.197845 7 1 0 0.361320 -1.257445 2.249093 8 1 0 0.361473 1.251174 2.254682 9 6 0 -0.281301 0.704534 -1.025659 10 1 0 0.135117 1.345132 -1.806810 11 6 0 -0.278296 -0.703840 -1.022410 12 1 0 0.146408 -1.348001 -1.796477 13 6 0 -1.472403 1.138775 -0.244396 14 6 0 -1.469547 -1.140160 -0.243022 15 8 0 -1.948973 -2.220889 0.060709 16 8 0 -1.951189 2.218265 0.064325 17 8 0 -2.163675 -0.002740 0.210987 18 6 0 2.396341 0.765978 -0.521248 19 1 0 3.376195 1.136224 -0.107771 20 1 0 2.335606 1.155102 -1.573813 21 6 0 2.403575 -0.758382 -0.525805 22 1 0 3.384617 -1.123467 -0.112241 23 1 0 2.341060 -1.136866 -1.581184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562022 0.8553100 0.6497265 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 468.3427733504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004986 -0.000757 -0.002102 Ang= -0.63 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) = -0.514611334684E-01 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000412924 0.001182034 0.000561823 2 6 -0.000300567 0.001492347 0.000445874 3 6 0.001675649 -0.002730040 0.001014983 4 6 0.000220486 0.000834253 -0.000590769 5 1 0.000142573 -0.000190781 -0.000262705 6 1 0.000218192 0.000058827 -0.000225931 7 1 0.000012908 -0.000011142 0.000016155 8 1 -0.000084418 -0.000074911 -0.000213560 9 6 -0.000692599 -0.001857270 0.000173883 10 1 0.000010092 0.000718945 0.000328600 11 6 0.000575660 0.000391572 -0.001406995 12 1 -0.000205506 -0.000064900 0.000159029 13 6 -0.000503953 0.000297801 0.000312916 14 6 -0.000030757 -0.000605879 0.000768089 15 8 0.000082192 -0.000135598 -0.000002198 16 8 0.000069293 -0.000540491 -0.000025966 17 8 0.000246208 0.001351320 -0.000521997 18 6 0.001237805 -0.000834958 -0.000082764 19 1 -0.000594677 0.000194110 0.000041868 20 1 -0.000489982 -0.000421523 0.000590290 21 6 -0.001577944 0.000775485 -0.001528678 22 1 -0.000132117 -0.000028833 0.000105985 23 1 -0.000291459 0.000199633 0.000342068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730040 RMS 0.000733928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002262426 RMS 0.000404202 Search for a saddle point. Step number 25 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.26870 0.00036 0.00343 0.01019 0.01209 Eigenvalues --- 0.01297 0.01537 0.01805 0.01973 0.02006 Eigenvalues --- 0.02291 0.02640 0.03029 0.03425 0.03598 Eigenvalues --- 0.03969 0.04425 0.04718 0.04923 0.05299 Eigenvalues --- 0.06407 0.06771 0.07718 0.08950 0.09066 Eigenvalues --- 0.09754 0.09981 0.10954 0.11296 0.11407 Eigenvalues --- 0.12181 0.15139 0.15559 0.16435 0.17194 Eigenvalues --- 0.19014 0.19846 0.22094 0.24473 0.26498 Eigenvalues --- 0.28534 0.31009 0.32085 0.33112 0.34996 Eigenvalues --- 0.35378 0.35993 0.36354 0.37529 0.39791 Eigenvalues --- 0.40706 0.40908 0.41456 0.42521 0.46322 Eigenvalues --- 0.49082 0.50048 0.55296 0.59428 0.69119 Eigenvalues --- 0.95582 0.97383 1.25536 Eigenvectors required to have negative eigenvalues: A41 R11 R1 R13 R4 1 0.26408 -0.25992 -0.23568 0.23055 -0.22416 A34 A16 R16 R7 A20 1 0.22394 0.21000 0.20643 0.19784 0.19017 RFO step: Lambda0=1.503102533D-05 Lambda=-1.41878977D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03384335 RMS(Int)= 0.00081948 Iteration 2 RMS(Cart)= 0.00194530 RMS(Int)= 0.00022911 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00022911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63013 0.00000 0.00000 0.00618 0.00620 2.63634 R2 2.08330 0.00004 0.00000 -0.00073 -0.00073 2.08257 R3 2.81568 -0.00043 0.00000 0.00334 0.00333 2.81901 R4 2.63376 -0.00226 0.00000 -0.00531 -0.00526 2.62850 R5 2.08331 -0.00018 0.00000 0.00024 0.00024 2.08355 R6 2.81998 -0.00170 0.00000 -0.00851 -0.00856 2.81142 R7 2.63945 0.00153 0.00000 0.00270 0.00277 2.64223 R8 2.07990 -0.00001 0.00000 0.00008 0.00008 2.07998 R9 2.07985 0.00006 0.00000 0.00001 0.00001 2.07985 R10 2.06488 0.00037 0.00000 0.00324 0.00302 2.06790 R11 2.66145 -0.00100 0.00000 0.00182 0.00162 2.66308 R12 2.81415 0.00002 0.00000 -0.00112 -0.00116 2.81299 R13 4.19696 0.00026 0.00000 -0.01093 -0.01133 4.18563 R14 2.06534 -0.00018 0.00000 0.00176 0.00175 2.06708 R15 2.81366 0.00007 0.00000 0.00339 0.00342 2.81708 R16 4.18626 0.00030 0.00000 -0.03696 -0.03653 4.14972 R17 2.30658 -0.00042 0.00000 -0.00012 -0.00012 2.30647 R18 2.66464 -0.00074 0.00000 -0.00727 -0.00728 2.65736 R19 2.30676 0.00005 0.00000 -0.00076 -0.00076 2.30601 R20 2.66020 0.00083 0.00000 0.00695 0.00697 2.66717 R21 2.12807 -0.00005 0.00000 -0.00180 -0.00180 2.12627 R22 2.12373 -0.00086 0.00000 -0.00083 -0.00084 2.12289 R23 2.88067 -0.00091 0.00000 -0.00714 -0.00702 2.87365 R24 2.12690 0.00007 0.00000 -0.00090 -0.00090 2.12600 R25 2.12204 -0.00022 0.00000 -0.00065 -0.00049 2.12155 A1 2.09143 0.00050 0.00000 0.00970 0.00972 2.10114 A2 2.09564 -0.00062 0.00000 -0.00780 -0.00797 2.08767 A3 2.02828 0.00022 0.00000 0.00591 0.00587 2.03416 A4 2.09163 0.00019 0.00000 0.00129 0.00137 2.09301 A5 2.09767 -0.00010 0.00000 -0.00063 -0.00088 2.09679 A6 2.02940 -0.00008 0.00000 -0.00417 -0.00407 2.02533 A7 2.06428 0.00017 0.00000 -0.00004 -0.00012 2.06415 A8 2.10614 -0.00011 0.00000 0.00105 0.00109 2.10723 A9 2.10048 -0.00005 0.00000 -0.00138 -0.00134 2.09914 A10 2.06327 -0.00022 0.00000 -0.00026 -0.00037 2.06290 A11 2.10768 0.00008 0.00000 0.00083 0.00087 2.10855 A12 2.10014 0.00013 0.00000 0.00015 0.00019 2.10034 A13 2.19826 -0.00014 0.00000 0.00656 0.00631 2.20457 A14 2.10472 -0.00004 0.00000 0.00128 0.00114 2.10585 A15 1.86721 0.00026 0.00000 0.00132 0.00147 1.86868 A16 1.82598 0.00052 0.00000 0.03487 0.03490 1.86088 A17 2.20010 0.00006 0.00000 0.00689 0.00656 2.20666 A18 1.86768 0.00008 0.00000 -0.00202 -0.00220 1.86548 A19 2.10473 0.00003 0.00000 -0.01286 -0.01246 2.09227 A20 1.83379 -0.00033 0.00000 -0.05024 -0.05044 1.78335 A21 2.35226 0.00014 0.00000 0.00015 0.00021 2.35247 A22 1.90231 0.00004 0.00000 0.00203 0.00190 1.90421 A23 2.02860 -0.00017 0.00000 -0.00216 -0.00210 2.02650 A24 2.35170 0.00001 0.00000 -0.00018 -0.00018 2.35152 A25 1.90345 -0.00030 0.00000 -0.00178 -0.00182 1.90163 A26 2.02800 0.00029 0.00000 0.00204 0.00203 2.03004 A27 1.88412 -0.00008 0.00000 0.00051 0.00041 1.88452 A28 1.88097 -0.00024 0.00000 -0.00577 -0.00560 1.87536 A29 1.91751 -0.00009 0.00000 -0.00449 -0.00433 1.91318 A30 1.98435 0.00003 0.00000 -0.00583 -0.00627 1.97808 A31 1.85154 0.00032 0.00000 0.01958 0.01930 1.87084 A32 1.90259 0.00010 0.00000 0.00386 0.00387 1.90646 A33 1.92165 -0.00011 0.00000 -0.00539 -0.00517 1.91648 A34 1.75323 -0.00041 0.00000 -0.02314 -0.02242 1.73082 A35 1.97861 0.00078 0.00000 0.01017 0.00997 1.98858 A36 1.87820 -0.00031 0.00000 -0.00024 -0.00024 1.87796 A37 1.92180 -0.00030 0.00000 -0.00936 -0.00962 1.91218 A38 1.90435 -0.00014 0.00000 0.00973 0.00949 1.91384 A39 1.91728 -0.00018 0.00000 -0.01510 -0.01466 1.90262 A40 1.85932 0.00011 0.00000 0.00517 0.00530 1.86462 A41 1.75038 0.00041 0.00000 0.03622 0.03577 1.78615 D1 2.95802 -0.00004 0.00000 -0.02381 -0.02388 2.93414 D2 -0.01766 -0.00002 0.00000 -0.02868 -0.02872 -0.04638 D3 -0.58538 0.00029 0.00000 -0.00036 -0.00035 -0.58573 D4 2.72213 0.00032 0.00000 -0.00522 -0.00519 2.71693 D5 -1.55132 -0.00019 0.00000 0.04038 0.04027 -1.51105 D6 2.72193 -0.00039 0.00000 0.02269 0.02276 2.74469 D7 0.55958 -0.00020 0.00000 0.03749 0.03729 0.59687 D8 1.20247 0.00021 0.00000 0.06401 0.06394 1.26641 D9 -0.80747 0.00000 0.00000 0.04632 0.04643 -0.76104 D10 -2.96982 0.00019 0.00000 0.06112 0.06096 -2.90886 D11 -2.95648 -0.00007 0.00000 -0.00496 -0.00500 -2.96148 D12 0.01790 -0.00005 0.00000 -0.00762 -0.00765 0.01025 D13 0.57707 -0.00005 0.00000 0.00618 0.00617 0.58324 D14 -2.73173 -0.00004 0.00000 0.00351 0.00351 -2.72821 D15 -0.55183 -0.00012 0.00000 0.02986 0.03001 -0.52182 D16 1.55572 -0.00001 0.00000 0.04830 0.04819 1.60391 D17 -2.70756 -0.00022 0.00000 0.04936 0.04928 -2.65827 D18 2.96827 -0.00016 0.00000 0.03946 0.03961 3.00788 D19 -1.20736 -0.00005 0.00000 0.05789 0.05779 -1.14957 D20 0.81254 -0.00026 0.00000 0.05896 0.05888 0.87142 D21 0.00481 -0.00004 0.00000 -0.02179 -0.02176 -0.01696 D22 2.98123 -0.00007 0.00000 -0.01688 -0.01688 2.96435 D23 -2.97014 -0.00005 0.00000 -0.01937 -0.01937 -2.98950 D24 0.00628 -0.00007 0.00000 -0.01446 -0.01448 -0.00820 D25 -1.26460 0.00006 0.00000 -0.02020 -0.01947 -1.28406 D26 2.43575 -0.00023 0.00000 -0.04150 -0.04075 2.39500 D27 0.00773 0.00007 0.00000 -0.05253 -0.05222 -0.04449 D28 -2.64113 -0.00028 0.00000 -0.03179 -0.03160 -2.67273 D29 2.65191 0.00026 0.00000 -0.03383 -0.03359 2.61832 D30 0.00305 -0.00009 0.00000 -0.01310 -0.01298 -0.00992 D31 -0.46344 0.00030 0.00000 0.01576 0.01563 -0.44780 D32 2.67425 0.00022 0.00000 0.01839 0.01810 2.69235 D33 -3.13970 0.00016 0.00000 -0.00354 -0.00349 3.14000 D34 -0.00201 0.00008 0.00000 -0.00091 -0.00102 -0.00303 D35 -0.33791 -0.00082 0.00000 0.03365 0.03362 -0.30429 D36 1.25023 -0.00031 0.00000 -0.04006 -0.03944 1.21079 D37 -2.44465 0.00010 0.00000 -0.05960 -0.05894 -2.50358 D38 3.12876 0.00008 0.00000 0.03465 0.03466 -3.11977 D39 -0.00316 0.00007 0.00000 0.02308 0.02292 0.01976 D40 0.44751 -0.00025 0.00000 0.04755 0.04746 0.49497 D41 -2.68441 -0.00026 0.00000 0.03598 0.03572 -2.64868 D42 0.36027 -0.00045 0.00000 0.07574 0.07571 0.43598 D43 0.00002 -0.00004 0.00000 0.01540 0.01544 0.01546 D44 3.13852 -0.00010 0.00000 0.01748 0.01740 -3.12727 D45 0.00189 -0.00002 0.00000 -0.02359 -0.02354 -0.02165 D46 -3.13205 -0.00003 0.00000 -0.03274 -0.03284 3.11830 D47 -0.59777 -0.00012 0.00000 -0.02986 -0.02998 -0.62776 D48 -2.62633 0.00003 0.00000 -0.03151 -0.03174 -2.65807 D49 1.60068 -0.00022 0.00000 -0.04437 -0.04463 1.55605 D50 -0.00319 -0.00005 0.00000 -0.04941 -0.04949 -0.05268 D51 -2.09591 -0.00007 0.00000 -0.06250 -0.06256 -2.15847 D52 2.15501 -0.00002 0.00000 -0.06577 -0.06600 2.08901 D53 2.09554 -0.00026 0.00000 -0.05783 -0.05797 2.03756 D54 0.00282 -0.00028 0.00000 -0.07092 -0.07104 -0.06822 D55 -2.02945 -0.00023 0.00000 -0.07419 -0.07448 -2.10393 D56 -2.16330 0.00013 0.00000 -0.03507 -0.03538 -2.19868 D57 2.02717 0.00011 0.00000 -0.04815 -0.04844 1.97872 D58 -0.00510 0.00016 0.00000 -0.05142 -0.05189 -0.05699 D59 0.58757 0.00018 0.00000 -0.06806 -0.06850 0.51907 D60 -1.60348 -0.00048 0.00000 -0.06377 -0.06434 -1.66782 D61 2.61932 -0.00028 0.00000 -0.07027 -0.07080 2.54853 Item Value Threshold Converged? Maximum Force 0.002262 0.000015 NO RMS Force 0.000404 0.000010 NO Maximum Displacement 0.156283 0.000060 NO RMS Displacement 0.033347 0.000040 NO Predicted change in Energy=-6.835526D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.824192 6.352651 -1.617347 2 6 0 -4.358490 4.042351 -0.292709 3 6 0 -5.366299 4.996938 -0.381030 4 6 0 -5.096776 6.182453 -1.071603 5 1 0 -3.627454 7.171439 -2.328254 6 1 0 -4.587486 3.034852 0.092208 7 1 0 -6.393017 4.762228 -0.061263 8 1 0 -5.909913 6.885744 -1.307262 9 6 0 -3.969021 4.749777 -3.063782 10 1 0 -2.981668 5.048720 -3.428782 11 6 0 -4.279727 3.558529 -2.377965 12 1 0 -3.588174 2.743542 -2.145439 13 6 0 -5.203506 5.178091 -3.776829 14 6 0 -5.713090 3.259218 -2.657560 15 8 0 -6.490693 2.384042 -2.313323 16 8 0 -5.496605 6.115688 -4.501187 17 8 0 -6.228833 4.250777 -3.519468 18 6 0 -2.638831 5.778732 -0.916722 19 1 0 -2.294150 6.537035 -0.160288 20 1 0 -1.799800 5.636162 -1.650002 21 6 0 -2.934447 4.465027 -0.210160 22 1 0 -2.668379 4.553136 0.879396 23 1 0 -2.278523 3.662277 -0.641149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.716178 0.000000 3 C 2.396775 1.390941 0.000000 4 C 1.395089 2.394113 1.398205 0.000000 5 H 1.102048 3.803821 3.397605 2.171676 0.000000 6 H 3.809591 1.102568 2.163396 3.394292 4.887909 7 H 3.398486 2.170505 1.100677 2.172111 4.311832 8 H 2.174988 3.394277 2.172789 1.100612 2.516678 9 C 2.163875 2.886344 3.034902 2.700587 2.553844 10 H 2.385661 3.569786 3.870134 3.363826 2.476719 11 C 2.931410 2.142097 2.690243 3.042881 3.671655 12 H 3.655168 2.390168 3.369371 3.905779 4.431844 13 C 2.818769 3.760724 3.404522 2.887626 2.925021 14 C 3.770849 2.835624 2.884878 3.382367 4.445649 15 O 4.831611 3.373301 3.438785 4.232351 5.578309 16 O 3.342102 4.827558 4.271332 3.453457 3.054500 17 O 3.717288 3.735452 3.339238 3.317373 4.088573 18 C 1.491758 2.522229 2.887430 2.495691 2.215724 19 H 2.120861 3.240753 3.443650 2.968322 2.623023 20 H 2.147694 3.305960 3.839116 3.391612 2.481416 21 C 2.516932 1.487739 2.495202 2.892629 3.505888 22 H 3.287535 2.119246 3.010716 3.515421 4.250219 23 H 3.252717 2.142925 3.373921 3.805145 4.120699 6 7 8 9 10 6 H 0.000000 7 H 2.503461 0.000000 8 H 4.305427 2.509029 0.000000 9 C 3.644686 3.858890 3.378577 0.000000 10 H 4.362533 4.802038 4.055876 1.094284 0.000000 11 C 2.543758 3.358868 3.856718 1.409239 2.238268 12 H 2.467905 4.035595 4.821914 2.239057 2.707150 13 C 4.465691 3.923431 3.084454 1.488570 2.252651 14 C 2.979689 3.076052 3.874756 2.329926 3.355259 15 O 3.135654 3.276749 4.649170 3.538180 4.545108 16 O 5.605116 4.727403 3.311339 2.503070 2.934856 17 O 4.149301 3.499674 3.455230 2.358686 3.344999 18 C 3.513414 3.982337 3.475339 2.727274 2.638352 19 H 4.193856 4.467713 3.809317 3.798653 3.656613 20 H 4.192053 4.938168 4.309520 2.736782 2.214940 21 C 2.206664 3.474508 3.989599 3.048702 3.271461 22 H 2.570569 3.847270 4.553030 4.156801 4.347891 23 H 2.502556 4.298281 4.901167 3.147950 3.191792 11 12 13 14 15 11 C 0.000000 12 H 1.093854 0.000000 13 C 2.330916 3.346305 0.000000 14 C 1.490735 2.245764 2.279147 0.000000 15 O 2.504390 2.929512 3.406671 1.220286 0.000000 16 O 3.539481 4.534647 1.220529 3.406647 4.438484 17 O 2.362468 3.336584 1.406215 1.411406 2.237868 18 C 3.123631 3.409307 3.888257 4.339302 5.320832 19 H 4.210950 4.472797 4.836368 5.354400 6.284415 20 H 3.316101 3.436712 4.039609 4.688163 5.746369 21 C 2.707562 2.671362 4.286982 3.894175 4.626086 22 H 3.767769 3.642840 5.338340 4.842990 5.432173 23 H 2.651812 2.195939 4.548154 4.003076 4.708760 16 17 18 19 20 16 O 0.000000 17 O 2.231104 0.000000 18 C 4.596607 4.690101 0.000000 19 H 5.410790 5.656217 1.125176 0.000000 20 H 4.693141 5.003052 1.123387 1.809752 0.000000 21 C 5.263292 4.674441 1.520671 2.169259 2.175345 22 H 6.276233 5.667297 2.174626 2.270869 2.885347 23 H 5.592420 4.923007 2.164520 2.914739 2.267858 21 22 23 21 C 0.000000 22 H 1.125028 0.000000 23 H 1.122673 1.804904 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306597 1.346183 0.326050 2 6 0 1.294193 -1.369369 0.269038 3 6 0 0.840613 -0.734551 1.420553 4 6 0 0.836206 0.663378 1.448006 5 1 0 1.142301 2.431154 0.224302 6 1 0 1.152907 -2.456151 0.148213 7 1 0 0.348341 -1.306797 2.221611 8 1 0 0.334172 1.201796 2.266182 9 6 0 -0.256154 0.695013 -1.021593 10 1 0 0.195631 1.335623 -1.785116 11 6 0 -0.283132 -0.713966 -1.023660 12 1 0 0.108604 -1.370045 -1.806360 13 6 0 -1.445393 1.153629 -0.252683 14 6 0 -1.484238 -1.125163 -0.242281 15 8 0 -1.971227 -2.195283 0.084492 16 8 0 -1.901754 2.242569 0.056568 17 8 0 -2.167770 0.031423 0.190338 18 6 0 2.416252 0.761256 -0.481334 19 1 0 3.384611 1.090964 -0.012727 20 1 0 2.389645 1.184696 -1.521521 21 6 0 2.380941 -0.757781 -0.542322 22 1 0 3.357983 -1.174206 -0.171287 23 1 0 2.276507 -1.078485 -1.613134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2594983 0.8617905 0.6527238 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 468.9909173385 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.003404 0.001673 0.005658 Ang= -0.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.512082638731E-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 -0.001733585 -0.002809927 0.000029839 2 6 -0.000014498 -0.003135452 -0.000480796 3 6 -0.002764334 0.004987772 -0.000989772 4 6 0.000876122 -0.000543896 0.001169072 5 1 -0.000256369 0.000600906 0.000843587 6 1 -0.000202523 -0.000202144 0.000252287 7 1 -0.000065119 0.000047934 -0.000009107 8 1 0.000129050 -0.000130741 -0.000162823 9 6 0.001592492 0.001982653 -0.000885110 10 1 -0.000954364 -0.001276891 -0.000638394 11 6 -0.000902449 -0.000481108 0.000731143 12 1 0.000250151 0.000515836 -0.000363134 13 6 0.001268905 0.000363441 -0.000091670 14 6 -0.000244197 0.001345581 -0.000953436 15 8 0.000083582 0.000002683 -0.000816907 16 8 0.000266268 0.000811069 -0.000983833 17 8 -0.001160199 -0.002740322 0.002576255 18 6 -0.001616883 0.001684849 -0.001546491 19 1 0.000677165 0.000167561 -0.000205117 20 1 0.000387628 0.000649685 0.001226687 21 6 0.003000490 -0.001385802 -0.000142182 22 1 0.000433304 0.000589909 0.000083451 23 1 0.000949363 -0.001043595 0.001356450 ------------------------------------------------------------------- Cartesian Forces: Max 0.004987772 RMS 0.001311295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004099319 RMS 0.000796076 Search for a saddle point. Step number 26 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 19 20 21 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 --- -0.27171 0.00087 0.00457 0.00932 0.01230 Eigenvalues --- 0.01287 0.01482 0.01853 0.02009 0.02091 Eigenvalues --- 0.02270 0.02641 0.03052 0.03383 0.03523 Eigenvalues --- 0.03970 0.04490 0.04699 0.04840 0.05322 Eigenvalues --- 0.06409 0.06770 0.07762 0.08939 0.09080 Eigenvalues --- 0.09757 0.09986 0.10965 0.11302 0.11410 Eigenvalues --- 0.12177 0.15211 0.15630 0.16448 0.17228 Eigenvalues --- 0.19056 0.19893 0.22339 0.24649 0.26522 Eigenvalues --- 0.28581 0.31009 0.32127 0.33169 0.35005 Eigenvalues --- 0.35403 0.35999 0.36354 0.37501 0.39820 Eigenvalues --- 0.40702 0.40924 0.41496 0.42524 0.46384 Eigenvalues --- 0.49096 0.50134 0.55444 0.59453 0.69185 Eigenvalues --- 0.95586 0.97388 1.26899 Eigenvectors required to have negative eigenvalues: A41 R11 R13 R1 R4 1 0.26922 -0.26153 0.23672 -0.23423 -0.22651 A34 A16 R16 R7 A20 1 0.21764 0.21214 0.20887 0.19942 0.18387 RFO step: Lambda0=1.251675231D-05 Lambda=-5.32456887D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02527095 RMS(Int)= 0.00051911 Iteration 2 RMS(Cart)= 0.00116186 RMS(Int)= 0.00014188 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00014188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63634 -0.00130 0.00000 -0.00372 -0.00370 2.63264 R2 2.08257 -0.00014 0.00000 0.00045 0.00045 2.08302 R3 2.81901 0.00014 0.00000 -0.00214 -0.00213 2.81688 R4 2.62850 0.00410 0.00000 0.00400 0.00401 2.63251 R5 2.08355 0.00031 0.00000 -0.00009 -0.00009 2.08346 R6 2.81142 0.00313 0.00000 0.00542 0.00539 2.81680 R7 2.64223 -0.00247 0.00000 -0.00208 -0.00205 2.64017 R8 2.07998 0.00005 0.00000 -0.00006 -0.00006 2.07992 R9 2.07985 -0.00014 0.00000 -0.00002 -0.00002 2.07983 R10 2.06790 -0.00144 0.00000 -0.00243 -0.00251 2.06539 R11 2.66308 0.00105 0.00000 -0.00094 -0.00100 2.66208 R12 2.81299 -0.00016 0.00000 0.00067 0.00066 2.81365 R13 4.18563 0.00050 0.00000 0.04175 0.04150 4.22713 R14 2.06708 0.00041 0.00000 -0.00085 -0.00085 2.06624 R15 2.81708 -0.00005 0.00000 -0.00253 -0.00251 2.81457 R16 4.14972 0.00022 0.00000 0.02802 0.02829 4.17801 R17 2.30647 0.00114 0.00000 0.00011 0.00011 2.30657 R18 2.65736 0.00215 0.00000 0.00523 0.00521 2.66257 R19 2.30601 -0.00029 0.00000 0.00051 0.00051 2.30652 R20 2.66717 -0.00196 0.00000 -0.00458 -0.00458 2.66259 R21 2.12627 0.00018 0.00000 0.00186 0.00186 2.12813 R22 2.12289 0.00012 0.00000 -0.00113 -0.00118 2.12171 R23 2.87365 0.00145 0.00000 0.00457 0.00461 2.87826 R24 2.12600 0.00023 0.00000 0.00129 0.00129 2.12728 R25 2.12155 0.00050 0.00000 0.00012 0.00023 2.12178 A1 2.10114 -0.00104 0.00000 -0.00646 -0.00650 2.09464 A2 2.08767 0.00128 0.00000 0.00394 0.00388 2.09155 A3 2.03416 -0.00050 0.00000 -0.00412 -0.00419 2.02996 A4 2.09301 -0.00002 0.00000 -0.00087 -0.00082 2.09218 A5 2.09679 -0.00034 0.00000 -0.00092 -0.00103 2.09576 A6 2.02533 0.00027 0.00000 0.00253 0.00258 2.02791 A7 2.06415 -0.00028 0.00000 -0.00014 -0.00018 2.06397 A8 2.10723 0.00018 0.00000 -0.00066 -0.00064 2.10659 A9 2.09914 0.00007 0.00000 0.00087 0.00090 2.10004 A10 2.06290 0.00045 0.00000 0.00001 -0.00003 2.06288 A11 2.10855 -0.00031 0.00000 -0.00093 -0.00092 2.10763 A12 2.10034 -0.00017 0.00000 0.00006 0.00006 2.10040 A13 2.20457 0.00010 0.00000 -0.00611 -0.00614 2.19842 A14 2.10585 0.00009 0.00000 0.00069 0.00052 2.10638 A15 1.86868 -0.00027 0.00000 -0.00090 -0.00083 1.86785 A16 1.86088 -0.00086 0.00000 -0.02852 -0.02843 1.83244 A17 2.20666 -0.00029 0.00000 -0.00419 -0.00435 2.20230 A18 1.86548 0.00004 0.00000 0.00174 0.00159 1.86707 A19 2.09227 0.00004 0.00000 0.00940 0.00964 2.10192 A20 1.78335 0.00119 0.00000 0.03682 0.03659 1.81994 A21 2.35247 -0.00032 0.00000 -0.00033 -0.00029 2.35219 A22 1.90421 -0.00040 0.00000 -0.00146 -0.00157 1.90264 A23 2.02650 0.00072 0.00000 0.00178 0.00183 2.02833 A24 2.35152 0.00020 0.00000 0.00041 0.00042 2.35194 A25 1.90163 0.00049 0.00000 0.00116 0.00109 1.90272 A26 2.03004 -0.00069 0.00000 -0.00155 -0.00154 2.02850 A27 1.88452 0.00014 0.00000 0.00009 -0.00005 1.88447 A28 1.87536 -0.00024 0.00000 -0.00014 -0.00008 1.87528 A29 1.91318 0.00120 0.00000 0.00677 0.00688 1.92006 A30 1.97808 -0.00009 0.00000 0.00441 0.00421 1.98229 A31 1.87084 -0.00059 0.00000 -0.01376 -0.01388 1.85696 A32 1.90646 0.00031 0.00000 -0.00349 -0.00343 1.90304 A33 1.91648 -0.00062 0.00000 0.00491 0.00488 1.92137 A34 1.73082 0.00179 0.00000 0.00570 0.00607 1.73688 A35 1.98858 -0.00127 0.00000 -0.00681 -0.00690 1.98168 A36 1.87796 0.00030 0.00000 -0.00057 -0.00060 1.87736 A37 1.91218 0.00067 0.00000 0.00793 0.00776 1.91994 A38 1.91384 0.00005 0.00000 -0.00855 -0.00868 1.90516 A39 1.90262 0.00072 0.00000 0.01243 0.01261 1.91523 A40 1.86462 -0.00044 0.00000 -0.00462 -0.00450 1.86012 A41 1.78615 -0.00027 0.00000 -0.02696 -0.02726 1.75889 D1 2.93414 0.00019 0.00000 0.01886 0.01880 2.95294 D2 -0.04638 0.00036 0.00000 0.02494 0.02491 -0.02147 D3 -0.58573 -0.00069 0.00000 -0.00205 -0.00207 -0.58780 D4 2.71693 -0.00052 0.00000 0.00403 0.00404 2.72097 D5 -1.51105 0.00049 0.00000 -0.01965 -0.01970 -1.53075 D6 2.74469 0.00069 0.00000 -0.00683 -0.00682 2.73787 D7 0.59687 0.00066 0.00000 -0.02137 -0.02144 0.57543 D8 1.26641 -0.00049 0.00000 -0.04035 -0.04040 1.22601 D9 -0.76104 -0.00029 0.00000 -0.02754 -0.02751 -0.78855 D10 -2.90886 -0.00031 0.00000 -0.04208 -0.04213 -2.95099 D11 -2.96148 0.00001 0.00000 0.00390 0.00390 -2.95758 D12 0.01025 -0.00015 0.00000 0.00448 0.00447 0.01472 D13 0.58324 0.00018 0.00000 0.00124 0.00125 0.58449 D14 -2.72821 0.00002 0.00000 0.00182 0.00182 -2.72639 D15 -0.52182 0.00021 0.00000 -0.02406 -0.02400 -0.54582 D16 1.60391 -0.00033 0.00000 -0.03976 -0.03981 1.56410 D17 -2.65827 -0.00033 0.00000 -0.04139 -0.04140 -2.69968 D18 3.00788 0.00043 0.00000 -0.02590 -0.02583 2.98205 D19 -1.14957 -0.00011 0.00000 -0.04160 -0.04165 -1.19122 D20 0.87142 -0.00011 0.00000 -0.04322 -0.04324 0.82819 D21 -0.01696 -0.00011 0.00000 0.01249 0.01249 -0.00446 D22 2.96435 -0.00029 0.00000 0.00634 0.00632 2.97067 D23 -2.98950 0.00004 0.00000 0.01206 0.01207 -2.97743 D24 -0.00820 -0.00015 0.00000 0.00591 0.00590 -0.00230 D25 -1.28406 -0.00006 0.00000 0.01382 0.01434 -1.26973 D26 2.39500 0.00020 0.00000 0.02916 0.02970 2.42470 D27 -0.04449 -0.00013 0.00000 0.03847 0.03870 -0.00579 D28 -2.67273 0.00025 0.00000 0.02144 0.02158 -2.65115 D29 2.61832 -0.00029 0.00000 0.02546 0.02563 2.64395 D30 -0.00992 0.00009 0.00000 0.00844 0.00852 -0.00141 D31 -0.44780 0.00012 0.00000 0.00120 0.00114 -0.44666 D32 2.69235 0.00002 0.00000 -0.00599 -0.00616 2.68620 D33 3.14000 0.00026 0.00000 0.01553 0.01555 -3.12764 D34 -0.00303 0.00015 0.00000 0.00834 0.00825 0.00522 D35 -0.30429 0.00135 0.00000 -0.02456 -0.02448 -0.32876 D36 1.21079 0.00026 0.00000 0.03507 0.03549 1.24627 D37 -2.50358 -0.00018 0.00000 0.05141 0.05186 -2.45172 D38 -3.11977 -0.00055 0.00000 -0.03397 -0.03396 3.12946 D39 0.01976 -0.00028 0.00000 -0.02250 -0.02260 -0.00284 D40 0.49497 -0.00008 0.00000 -0.04508 -0.04516 0.44982 D41 -2.64868 0.00018 0.00000 -0.03361 -0.03380 -2.68248 D42 0.43598 0.00091 0.00000 -0.06243 -0.06240 0.37358 D43 0.01546 -0.00033 0.00000 -0.02249 -0.02245 -0.00699 D44 -3.12727 -0.00041 0.00000 -0.02818 -0.02823 3.12769 D45 -0.02165 0.00038 0.00000 0.02774 0.02777 0.00611 D46 3.11830 0.00059 0.00000 0.03684 0.03676 -3.12812 D47 -0.62776 -0.00001 0.00000 0.02170 0.02153 -0.60623 D48 -2.65807 -0.00003 0.00000 0.02592 0.02572 -2.63234 D49 1.55605 0.00028 0.00000 0.03535 0.03516 1.59120 D50 -0.05268 0.00013 0.00000 0.03280 0.03276 -0.01992 D51 -2.15847 0.00057 0.00000 0.04438 0.04433 -2.11414 D52 2.08901 0.00065 0.00000 0.04765 0.04751 2.13651 D53 2.03756 -0.00001 0.00000 0.03306 0.03300 2.07056 D54 -0.06822 0.00043 0.00000 0.04463 0.04456 -0.02366 D55 -2.10393 0.00051 0.00000 0.04790 0.04774 -2.05619 D56 -2.19868 -0.00090 0.00000 0.01721 0.01703 -2.18165 D57 1.97872 -0.00046 0.00000 0.02879 0.02860 2.00732 D58 -0.05699 -0.00038 0.00000 0.03205 0.03177 -0.02521 D59 0.51907 0.00077 0.00000 0.05404 0.05384 0.57290 D60 -1.66782 0.00143 0.00000 0.04882 0.04851 -1.61931 D61 2.54853 0.00123 0.00000 0.05491 0.05464 2.60316 Item Value Threshold Converged? Maximum Force 0.004099 0.000015 NO RMS Force 0.000796 0.000010 NO Maximum Displacement 0.118465 0.000060 NO RMS Displacement 0.025424 0.000040 NO Predicted change in Energy=-2.774409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818861 6.345460 -1.615265 2 6 0 -4.367455 4.041855 -0.287561 3 6 0 -5.370900 5.003581 -0.381382 4 6 0 -5.089851 6.188029 -1.066978 5 1 0 -3.616852 7.177953 -2.308941 6 1 0 -4.606366 3.033988 0.090168 7 1 0 -6.400855 4.773344 -0.068960 8 1 0 -5.896284 6.899188 -1.302000 9 6 0 -3.976419 4.764926 -3.082744 10 1 0 -2.997782 5.060896 -3.469036 11 6 0 -4.267399 3.570861 -2.394261 12 1 0 -3.557777 2.773964 -2.155665 13 6 0 -5.225503 5.183343 -3.776713 14 6 0 -5.697624 3.252370 -2.661372 15 8 0 -6.453168 2.351531 -2.333650 16 8 0 -5.533715 6.112047 -4.506334 17 8 0 -6.242308 4.249778 -3.494274 18 6 0 -2.635264 5.759240 -0.924308 19 1 0 -2.266111 6.521236 -0.181795 20 1 0 -1.800592 5.602012 -1.658608 21 6 0 -2.939584 4.458875 -0.191984 22 1 0 -2.694416 4.583548 0.899607 23 1 0 -2.273988 3.641387 -0.578461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714839 0.000000 3 C 2.394145 1.393062 0.000000 4 C 1.393132 2.394871 1.397120 0.000000 5 H 1.102287 3.805849 3.394121 2.166136 0.000000 6 H 3.807166 1.102521 2.164756 3.394218 4.889509 7 H 3.395482 2.171999 1.100647 2.171659 4.307009 8 H 2.172656 3.395697 2.171840 1.100599 2.507478 9 C 2.162500 2.913552 3.049408 2.707076 2.559445 10 H 2.400155 3.610572 3.894687 3.378915 2.492188 11 C 2.916577 2.161026 2.705935 3.047568 3.666279 12 H 3.621571 2.398528 3.377379 3.897220 4.407051 13 C 2.828606 3.770070 3.403194 2.893175 2.953063 14 C 3.767134 2.833305 2.893414 3.395523 4.456907 15 O 4.838090 3.375481 3.466414 4.264013 5.598182 16 O 3.369493 4.841890 4.274392 3.468711 3.104683 17 O 3.714249 3.720392 3.319287 3.313116 4.107583 18 C 1.490630 2.520980 2.889549 2.495838 2.212118 19 H 2.120558 3.251793 3.461621 2.977932 2.603944 20 H 2.151280 3.301915 3.838818 3.393031 2.491048 21 C 2.521519 1.490588 2.498774 2.894690 3.511920 22 H 3.270060 2.121758 2.996820 3.489974 4.228073 23 H 3.282317 2.151186 3.388994 3.827939 4.159945 6 7 8 9 10 6 H 0.000000 7 H 2.504171 0.000000 8 H 4.306018 2.508823 0.000000 9 C 3.668835 3.867926 3.378166 0.000000 10 H 4.400436 4.819140 4.059148 1.092955 0.000000 11 C 2.564278 3.377073 3.863167 1.408712 2.233220 12 H 2.492171 4.054004 4.818177 2.235769 2.696033 13 C 4.467195 3.911136 3.085170 1.488918 2.252199 14 C 2.968082 3.086826 3.897004 2.329792 3.348468 15 O 3.122710 3.316132 4.696339 3.538347 4.535356 16 O 5.609122 4.715330 3.319458 2.503301 2.934598 17 O 4.123430 3.468722 3.456178 2.359870 3.344473 18 C 3.513033 3.985384 3.475109 2.728772 2.663596 19 H 4.208521 4.490430 3.817834 3.798062 3.670680 20 H 4.186327 4.937215 4.310977 2.731867 2.236900 21 C 2.210899 3.477704 3.991157 3.086289 3.332400 22 H 2.590729 3.835601 4.523408 4.187546 4.405103 23 H 2.501197 4.309519 4.925221 3.229867 3.300653 11 12 13 14 15 11 C 0.000000 12 H 1.093406 0.000000 13 C 2.330072 3.348763 0.000000 14 C 1.489406 2.250235 2.279373 0.000000 15 O 2.503602 2.931453 3.407162 1.220557 0.000000 16 O 3.538648 4.535722 1.220587 3.407125 4.439305 17 O 2.360343 3.343143 1.408974 1.408981 2.234916 18 C 3.100585 3.358443 3.895794 4.322018 5.308023 19 H 4.195816 4.427935 4.844728 5.348744 6.288748 20 H 3.279008 3.366395 4.048662 4.659744 5.715572 21 C 2.720604 2.660287 4.312837 3.893625 4.623083 22 H 3.788057 3.654404 5.351086 4.844777 5.437284 23 H 2.697368 2.210907 4.617130 4.026306 4.712745 16 17 18 19 20 16 O 0.000000 17 O 2.234818 0.000000 18 C 4.621298 4.679099 0.000000 19 H 5.435651 5.651741 1.126160 0.000000 20 H 4.722911 4.992699 1.122761 1.800738 0.000000 21 C 5.298689 4.675128 1.523108 2.169563 2.180608 22 H 6.294610 5.657307 2.170810 2.259980 2.894936 23 H 5.670817 4.961821 2.176104 2.907049 2.287984 21 22 23 21 C 0.000000 22 H 1.125709 0.000000 23 H 1.122795 1.802528 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.301685 1.355949 0.302553 2 6 0 1.305069 -1.358871 0.293183 3 6 0 0.848800 -0.704214 1.435051 4 6 0 0.844290 0.692893 1.439199 5 1 0 1.148286 2.442578 0.198903 6 1 0 1.160413 -2.446906 0.189223 7 1 0 0.355830 -1.263904 2.244466 8 1 0 0.345997 1.244892 2.250567 9 6 0 -0.275229 0.703282 -1.025519 10 1 0 0.148832 1.344307 -1.802570 11 6 0 -0.277509 -0.705428 -1.025337 12 1 0 0.138953 -1.351708 -1.802781 13 6 0 -1.465110 1.141128 -0.244908 14 6 0 -1.468375 -1.138242 -0.242497 15 8 0 -1.951219 -2.217231 0.061480 16 8 0 -1.945279 2.222067 0.056488 17 8 0 -2.156261 0.002921 0.215529 18 6 0 2.403417 0.763952 -0.508437 19 1 0 3.376362 1.121686 -0.068390 20 1 0 2.364783 1.161893 -1.557600 21 6 0 2.396352 -0.759037 -0.526057 22 1 0 3.374805 -1.137746 -0.118098 23 1 0 2.327470 -1.125622 -1.585085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573736 0.8584461 0.6512238 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 468.6381868344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.002981 -0.000827 -0.004671 Ang= 0.64 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) = -0.514901873387E-01 A.U. after 14 cycles NFock= 13 Conv=0.89D-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 0.000003152 -0.000307340 -0.000096198 2 6 0.000042294 -0.000127905 0.000039745 3 6 -0.000013249 0.000121136 0.000008878 4 6 0.000031540 0.000025271 0.000128736 5 1 0.000004861 0.000079658 0.000068552 6 1 0.000054033 -0.000037317 -0.000209404 7 1 -0.000009889 -0.000000912 0.000002306 8 1 -0.000004119 -0.000015762 -0.000045183 9 6 0.000329041 -0.000133951 0.000276001 10 1 -0.000133965 0.000170107 -0.000151343 11 6 -0.000258330 -0.000290071 0.000084053 12 1 -0.000184245 0.000211595 -0.000141217 13 6 0.000014105 0.000036387 -0.000018085 14 6 0.000036208 0.000015776 -0.000020032 15 8 0.000000167 -0.000008168 -0.000065630 16 8 0.000019381 -0.000033221 -0.000040900 17 8 -0.000042030 0.000003308 0.000099077 18 6 0.000063705 0.000343061 -0.000017421 19 1 -0.000015282 0.000065340 -0.000022521 20 1 -0.000170905 -0.000241037 0.000243553 21 6 0.000162938 0.000148706 -0.000642715 22 1 0.000045302 0.000032252 0.000031657 23 1 0.000025289 -0.000056911 0.000488091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642715 RMS 0.000159327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000355315 RMS 0.000092868 Search for a saddle point. Step number 27 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 23 24 25 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 --- -0.27042 0.00002 0.00464 0.00869 0.01201 Eigenvalues --- 0.01225 0.01454 0.01875 0.01940 0.02113 Eigenvalues --- 0.02260 0.02655 0.03062 0.03361 0.03595 Eigenvalues --- 0.03992 0.04422 0.04707 0.04866 0.05307 Eigenvalues --- 0.06405 0.06750 0.07735 0.08960 0.09074 Eigenvalues --- 0.09744 0.09984 0.10968 0.11295 0.11421 Eigenvalues --- 0.12188 0.15145 0.15562 0.16443 0.17249 Eigenvalues --- 0.19089 0.19813 0.22274 0.24674 0.26525 Eigenvalues --- 0.28711 0.31019 0.32113 0.33122 0.35000 Eigenvalues --- 0.35393 0.35996 0.36355 0.37522 0.39791 Eigenvalues --- 0.40709 0.40913 0.41470 0.42561 0.46362 Eigenvalues --- 0.49053 0.50087 0.55516 0.59455 0.69139 Eigenvalues --- 0.95592 0.97389 1.26095 Eigenvectors required to have negative eigenvalues: A41 R11 R13 R1 R4 1 0.26623 -0.25984 0.23663 -0.23277 -0.22516 A34 R16 A16 R7 A20 1 0.22350 0.20572 0.20374 0.19807 0.18785 RFO step: Lambda0=2.426063830D-07 Lambda=-9.47598836D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09046186 RMS(Int)= 0.00513507 Iteration 2 RMS(Cart)= 0.00955140 RMS(Int)= 0.00113339 Iteration 3 RMS(Cart)= 0.00005498 RMS(Int)= 0.00113305 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00113305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63264 -0.00005 0.00000 0.00485 0.00532 2.63796 R2 2.08302 0.00002 0.00000 -0.00090 -0.00090 2.08212 R3 2.81688 -0.00011 0.00000 0.00548 0.00531 2.82219 R4 2.63251 0.00009 0.00000 -0.00532 -0.00516 2.62735 R5 2.08346 -0.00005 0.00000 -0.00024 -0.00024 2.08322 R6 2.81680 -0.00002 0.00000 -0.01784 -0.01820 2.79861 R7 2.64017 -0.00008 0.00000 0.00370 0.00436 2.64454 R8 2.07992 0.00001 0.00000 -0.00017 -0.00017 2.07975 R9 2.07983 0.00000 0.00000 0.00059 0.00059 2.08042 R10 2.06539 0.00000 0.00000 0.00779 0.00711 2.07250 R11 2.66208 0.00003 0.00000 0.00360 0.00191 2.66399 R12 2.81365 0.00002 0.00000 0.00347 0.00332 2.81697 R13 4.22713 -0.00001 0.00000 -0.15433 -0.15385 4.07328 R14 2.06624 -0.00022 0.00000 0.00367 0.00297 2.06921 R15 2.81457 -0.00003 0.00000 -0.00507 -0.00524 2.80933 R16 4.17801 0.00013 0.00000 0.10180 0.10154 4.27955 R17 2.30657 -0.00001 0.00000 -0.00024 -0.00024 2.30634 R18 2.66257 0.00003 0.00000 -0.01481 -0.01437 2.64821 R19 2.30652 -0.00001 0.00000 -0.00015 -0.00015 2.30637 R20 2.66259 -0.00005 0.00000 0.01217 0.01261 2.67520 R21 2.12813 0.00002 0.00000 0.00130 0.00130 2.12943 R22 2.12171 -0.00029 0.00000 0.00180 0.00225 2.12396 R23 2.87826 -0.00010 0.00000 -0.00712 -0.00664 2.87162 R24 2.12728 0.00004 0.00000 0.00094 0.00094 2.12823 R25 2.12178 -0.00018 0.00000 0.00419 0.00457 2.12634 A1 2.09464 -0.00001 0.00000 -0.00058 0.00012 2.09476 A2 2.09155 0.00003 0.00000 0.00657 0.00457 2.09612 A3 2.02996 -0.00003 0.00000 -0.00409 -0.00287 2.02709 A4 2.09218 0.00004 0.00000 0.00800 0.00878 2.10097 A5 2.09576 -0.00004 0.00000 -0.01862 -0.02054 2.07522 A6 2.02791 0.00001 0.00000 0.01216 0.01337 2.04128 A7 2.06397 0.00000 0.00000 -0.00297 -0.00377 2.06020 A8 2.10659 0.00000 0.00000 0.00605 0.00640 2.11298 A9 2.10004 0.00000 0.00000 -0.00167 -0.00116 2.09887 A10 2.06288 -0.00003 0.00000 0.00279 0.00239 2.06526 A11 2.10763 0.00000 0.00000 -0.00120 -0.00099 2.10664 A12 2.10040 0.00002 0.00000 -0.00180 -0.00149 2.09891 A13 2.19842 0.00019 0.00000 -0.00292 -0.00561 2.19282 A14 2.10638 -0.00013 0.00000 -0.00315 -0.00098 2.10539 A15 1.86785 -0.00008 0.00000 -0.00678 -0.00650 1.86136 A16 1.83244 -0.00008 0.00000 -0.06081 -0.06451 1.76794 A17 2.20230 -0.00014 0.00000 0.00766 0.00474 2.20704 A18 1.86707 0.00006 0.00000 0.00528 0.00571 1.87278 A19 2.10192 0.00006 0.00000 0.00450 0.00637 2.10828 A20 1.81994 0.00000 0.00000 0.06847 0.06553 1.88547 A21 2.35219 -0.00002 0.00000 -0.00107 -0.00083 2.35136 A22 1.90264 0.00003 0.00000 0.00599 0.00539 1.90803 A23 2.02833 -0.00001 0.00000 -0.00481 -0.00456 2.02377 A24 2.35194 0.00004 0.00000 0.00238 0.00267 2.35461 A25 1.90272 -0.00001 0.00000 -0.00510 -0.00568 1.89703 A26 2.02850 -0.00003 0.00000 0.00269 0.00298 2.03147 A27 1.88447 0.00000 0.00000 0.00074 0.00073 1.88520 A28 1.87528 0.00000 0.00000 0.01098 0.01203 1.88731 A29 1.92006 0.00003 0.00000 -0.01310 -0.01281 1.90724 A30 1.98229 0.00001 0.00000 0.00414 0.00034 1.98263 A31 1.85696 0.00007 0.00000 -0.01215 -0.01297 1.84399 A32 1.90304 0.00005 0.00000 -0.00574 -0.00489 1.89815 A33 1.92137 -0.00014 0.00000 0.01463 0.01726 1.93862 A34 1.73688 -0.00029 0.00000 0.07774 0.07719 1.81408 A35 1.98168 0.00000 0.00000 0.00337 -0.00081 1.98087 A36 1.87736 0.00009 0.00000 -0.00423 -0.00287 1.87450 A37 1.91994 -0.00022 0.00000 0.02458 0.02497 1.94491 A38 1.90516 -0.00009 0.00000 -0.00169 -0.00101 1.90415 A39 1.91523 0.00028 0.00000 -0.01860 -0.01566 1.89957 A40 1.86012 -0.00008 0.00000 -0.00376 -0.00494 1.85518 A41 1.75889 -0.00036 0.00000 -0.07881 -0.07882 1.68007 D1 2.95294 -0.00002 0.00000 0.00944 0.01052 2.96346 D2 -0.02147 0.00004 0.00000 0.01105 0.01131 -0.01016 D3 -0.58780 -0.00006 0.00000 0.01394 0.01509 -0.57270 D4 2.72097 -0.00001 0.00000 0.01556 0.01588 2.73686 D5 -1.53075 -0.00001 0.00000 -0.12704 -0.12659 -1.65734 D6 2.73787 -0.00010 0.00000 -0.11189 -0.11112 2.62675 D7 0.57543 0.00006 0.00000 -0.12405 -0.12413 0.45130 D8 1.22601 -0.00005 0.00000 -0.12203 -0.12161 1.10441 D9 -0.78855 -0.00014 0.00000 -0.10688 -0.10614 -0.89469 D10 -2.95099 0.00002 0.00000 -0.11904 -0.11915 -3.07014 D11 -2.95758 0.00002 0.00000 0.03398 0.03311 -2.92447 D12 0.01472 0.00001 0.00000 0.04325 0.04302 0.05775 D13 0.58449 -0.00001 0.00000 0.02685 0.02555 0.61003 D14 -2.72639 -0.00001 0.00000 0.03612 0.03546 -2.69093 D15 -0.54582 0.00000 0.00000 -0.13762 -0.13688 -0.68269 D16 1.56410 -0.00005 0.00000 -0.14056 -0.14064 1.42346 D17 -2.69968 -0.00020 0.00000 -0.13444 -0.13486 -2.83454 D18 2.98205 -0.00004 0.00000 -0.14390 -0.14351 2.83854 D19 -1.19122 -0.00008 0.00000 -0.14685 -0.14727 -1.33849 D20 0.82819 -0.00024 0.00000 -0.14073 -0.14150 0.68669 D21 -0.00446 0.00002 0.00000 0.03570 0.03546 0.03099 D22 2.97067 -0.00003 0.00000 0.03415 0.03472 3.00539 D23 -2.97743 0.00003 0.00000 0.02569 0.02487 -2.95257 D24 -0.00230 -0.00003 0.00000 0.02414 0.02413 0.02183 D25 -1.26973 -0.00013 0.00000 0.09341 0.09491 -1.17482 D26 2.42470 -0.00008 0.00000 0.12525 0.12619 2.55090 D27 -0.00579 0.00006 0.00000 0.09175 0.09143 0.08564 D28 -2.65115 0.00007 0.00000 0.05485 0.05349 -2.59766 D29 2.64395 -0.00001 0.00000 0.06421 0.06512 2.70907 D30 -0.00141 0.00000 0.00000 0.02732 0.02718 0.02577 D31 -0.44666 0.00006 0.00000 -0.07331 -0.07364 -0.52030 D32 2.68620 0.00006 0.00000 -0.05527 -0.05562 2.63058 D33 -3.12764 0.00001 0.00000 -0.04768 -0.04747 3.10808 D34 0.00522 0.00002 0.00000 -0.02964 -0.02944 -0.02423 D35 -0.32876 -0.00009 0.00000 -0.15918 -0.16071 -0.48948 D36 1.24627 -0.00008 0.00000 0.07819 0.07589 1.32216 D37 -2.45172 -0.00010 0.00000 0.11993 0.11820 -2.33352 D38 3.12946 -0.00006 0.00000 -0.02073 -0.02094 3.10852 D39 -0.00284 -0.00002 0.00000 -0.01650 -0.01654 -0.01938 D40 0.44982 0.00001 0.00000 -0.05613 -0.05575 0.39407 D41 -2.68248 0.00005 0.00000 -0.05190 -0.05135 -2.73383 D42 0.37358 -0.00022 0.00000 -0.14868 -0.14703 0.22655 D43 -0.00699 -0.00003 0.00000 0.01919 0.01907 0.01208 D44 3.12769 -0.00003 0.00000 0.03348 0.03332 -3.12217 D45 0.00611 0.00003 0.00000 -0.00215 -0.00205 0.00406 D46 -3.12812 0.00006 0.00000 0.00120 0.00142 -3.12670 D47 -0.60623 0.00012 0.00000 0.10554 0.10676 -0.49946 D48 -2.63234 0.00007 0.00000 0.10590 0.10600 -2.52635 D49 1.59120 0.00005 0.00000 0.11194 0.11026 1.70146 D50 -0.01992 0.00000 0.00000 0.17178 0.17193 0.15201 D51 -2.11414 -0.00005 0.00000 0.17614 0.17680 -1.93734 D52 2.13651 -0.00007 0.00000 0.19217 0.19199 2.32851 D53 2.07056 0.00004 0.00000 0.18437 0.18398 2.25454 D54 -0.02366 -0.00001 0.00000 0.18873 0.18885 0.16520 D55 -2.05619 -0.00003 0.00000 0.20476 0.20405 -1.85214 D56 -2.18165 0.00007 0.00000 0.17468 0.17520 -2.00645 D57 2.00732 0.00001 0.00000 0.17904 0.18007 2.18739 D58 -0.02521 0.00000 0.00000 0.19507 0.19526 0.17005 D59 0.57290 -0.00010 0.00000 0.11222 0.11105 0.68395 D60 -1.61931 -0.00014 0.00000 0.10377 0.10577 -1.51354 D61 2.60316 -0.00015 0.00000 0.11773 0.11777 2.72093 Item Value Threshold Converged? Maximum Force 0.000355 0.000015 NO RMS Force 0.000093 0.000010 NO Maximum Displacement 0.344741 0.000060 NO RMS Displacement 0.091533 0.000040 NO Predicted change in Energy=-8.305090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.794662 6.353516 -1.602578 2 6 0 -4.403966 4.050417 -0.298808 3 6 0 -5.386068 5.030615 -0.386615 4 6 0 -5.066416 6.225370 -1.041431 5 1 0 -3.567628 7.204078 -2.265139 6 1 0 -4.664017 3.027723 0.020157 7 1 0 -6.425068 4.821700 -0.089862 8 1 0 -5.848693 6.972659 -1.245407 9 6 0 -3.996827 4.811834 -3.102473 10 1 0 -3.041236 5.140358 -3.528747 11 6 0 -4.219486 3.595328 -2.425828 12 1 0 -3.463065 2.847493 -2.165932 13 6 0 -5.285864 5.180102 -3.754301 14 6 0 -5.627097 3.195043 -2.687518 15 8 0 -6.322629 2.240233 -2.380693 16 8 0 -5.669379 6.123537 -4.426887 17 8 0 -6.237971 4.185366 -3.493848 18 6 0 -2.621939 5.688830 -0.959712 19 1 0 -2.119292 6.439271 -0.285940 20 1 0 -1.862677 5.432493 -1.747801 21 6 0 -2.991311 4.464965 -0.138195 22 1 0 -2.828572 4.690797 0.953071 23 1 0 -2.285207 3.627683 -0.396032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715757 0.000000 3 C 2.400252 1.390332 0.000000 4 C 1.395947 2.391809 1.399429 0.000000 5 H 1.101811 3.809396 3.399929 2.168340 0.000000 6 H 3.801309 1.102392 2.167578 3.393205 4.885344 7 H 3.399090 2.173335 1.100558 2.172949 4.309585 8 H 2.174846 3.394522 2.173265 1.100910 2.509316 9 C 2.160402 2.933607 3.058388 2.718455 2.570637 10 H 2.397817 3.671173 3.922152 3.386052 2.476435 11 C 2.909608 2.182969 2.753063 3.090464 3.670670 12 H 3.566444 2.412151 3.410269 3.904522 4.358969 13 C 2.868885 3.740904 3.372492 2.915546 3.044080 14 C 3.809313 2.816673 2.953231 3.493830 4.526829 15 O 4.890315 3.360399 3.555239 4.387825 5.678304 16 O 3.397671 4.789585 4.195062 3.440239 3.202823 17 O 3.774590 3.686470 3.330928 3.398309 4.213440 18 C 1.493440 2.509345 2.898638 2.504002 2.212339 19 H 2.132546 3.305529 3.558970 3.049928 2.569014 20 H 2.145213 3.235408 3.798502 3.375138 2.512570 21 C 2.521193 1.480959 2.473163 2.867215 3.515505 22 H 3.198329 2.111671 2.907064 3.367625 4.149658 23 H 3.341313 2.162706 3.403476 3.860006 4.234238 6 7 8 9 10 6 H 0.000000 7 H 2.516298 0.000000 8 H 4.309017 2.508808 0.000000 9 C 3.657733 3.869402 3.398127 0.000000 10 H 4.437495 4.835059 4.056203 1.096719 0.000000 11 C 2.550025 3.438796 3.931167 1.409720 2.234239 12 H 2.500751 4.120804 4.853409 2.240679 2.700451 13 C 4.389301 3.854135 3.134420 1.490677 2.256282 14 C 2.878719 3.167110 4.049589 2.333234 3.343441 15 O 3.022452 3.452878 4.889718 3.541673 4.527283 16 O 5.510990 4.590820 3.297723 2.504410 2.946257 17 O 4.020659 3.468003 3.602225 2.359737 3.336516 18 C 3.494527 3.996542 3.484506 2.692743 2.660182 19 H 4.267081 4.603769 3.887610 3.755868 3.612887 20 H 4.093422 4.892570 4.302654 2.602874 2.155485 21 C 2.211037 3.452576 3.959681 3.149337 3.457527 22 H 2.646696 3.746949 4.377365 4.222192 4.509327 23 H 2.488353 4.319475 4.960719 3.414188 3.560010 11 12 13 14 15 11 C 0.000000 12 H 1.094977 0.000000 13 C 2.326696 3.359550 0.000000 14 C 1.486633 2.252971 2.279238 0.000000 15 O 2.502305 2.931210 3.406539 1.220479 0.000000 16 O 3.535289 4.551066 1.220461 3.406357 4.437758 17 O 2.358621 3.354604 1.401371 1.415653 2.242727 18 C 3.014035 3.199321 3.894231 4.270277 5.254248 19 H 4.132547 4.270944 4.862326 5.347643 6.299837 20 H 3.064221 3.068925 3.975922 4.478852 5.521073 21 C 2.738238 2.636377 4.341960 3.880608 4.590851 22 H 3.814663 3.678116 5.332641 4.829380 5.415504 23 H 2.804025 2.264640 4.763604 4.075085 4.707938 16 17 18 19 20 16 O 0.000000 17 O 2.224941 0.000000 18 C 4.636503 4.664540 0.000000 19 H 5.463537 5.686323 1.126847 0.000000 20 H 4.705956 4.873110 1.123953 1.793457 0.000000 21 C 5.321258 4.677540 1.519596 2.163361 2.191063 22 H 6.250350 5.626237 2.167374 2.257297 2.962731 23 H 5.824921 5.052902 2.163204 2.818630 2.294156 21 22 23 21 C 0.000000 22 H 1.126209 0.000000 23 H 1.125213 1.801537 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350812 1.369465 0.199163 2 6 0 1.264537 -1.338210 0.389907 3 6 0 0.853182 -0.592661 1.488982 4 6 0 0.915747 0.802422 1.398266 5 1 0 1.253152 2.454612 0.035137 6 1 0 1.045078 -2.417113 0.334447 7 1 0 0.351861 -1.070841 2.344114 8 1 0 0.481928 1.429970 2.191984 9 6 0 -0.290710 0.700175 -1.035661 10 1 0 0.097644 1.330531 -1.844750 11 6 0 -0.282206 -0.709388 -1.016337 12 1 0 0.175496 -1.367535 -1.762210 13 6 0 -1.474431 1.131072 -0.238635 14 6 0 -1.473551 -1.148162 -0.242869 15 8 0 -1.958379 -2.228213 0.053776 16 8 0 -1.939729 2.209326 0.093614 17 8 0 -2.166237 -0.000829 0.213080 18 6 0 2.371764 0.667194 -0.634405 19 1 0 3.385886 1.080573 -0.368966 20 1 0 2.211357 0.928421 -1.715747 21 6 0 2.390038 -0.838884 -0.432992 22 1 0 3.344313 -1.129200 0.089906 23 1 0 2.416953 -1.339826 -1.440184 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2527410 0.8545410 0.6507924 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 468.2586024423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.018861 -0.004041 0.003489 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506242560640E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.002659467 -0.001289500 0.004333342 2 6 -0.004527333 -0.003997056 0.000463642 3 6 -0.001450897 0.001756639 -0.001624324 4 6 0.003337127 -0.000203011 -0.001996025 5 1 -0.000244934 -0.000315550 -0.000394544 6 1 -0.000108192 0.000343565 0.001006613 7 1 0.000019005 -0.000194780 -0.000457094 8 1 0.000257668 -0.000316776 -0.000286372 9 6 0.000801712 -0.004312519 -0.000632752 10 1 -0.002458024 0.000393830 0.001029469 11 6 0.001230518 0.001642942 -0.000559601 12 1 -0.001155613 0.001376662 -0.000848799 13 6 0.002273095 0.003651522 -0.000035215 14 6 -0.001011732 0.002456913 -0.001631058 15 8 0.000178336 0.001555244 -0.000622332 16 8 0.000666745 0.001528902 -0.001836401 17 8 -0.002174296 -0.007428527 0.004020861 18 6 0.000598083 0.006225163 -0.001051721 19 1 -0.001067004 0.000360036 -0.000162685 20 1 -0.000004979 -0.001533330 0.001345216 21 6 0.009893387 -0.001277042 -0.001307510 22 1 0.000018903 -0.000065221 0.000549736 23 1 -0.002412106 -0.000358106 0.000697554 ------------------------------------------------------------------- Cartesian Forces: Max 0.009893387 RMS 0.002381833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005585283 RMS 0.001272254 Search for a saddle point. Step number 28 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26822 0.00069 0.00516 0.00687 0.01184 Eigenvalues --- 0.01262 0.01440 0.01902 0.02027 0.02098 Eigenvalues --- 0.02288 0.02661 0.03108 0.03358 0.03703 Eigenvalues --- 0.03972 0.04454 0.04717 0.05007 0.05338 Eigenvalues --- 0.06423 0.06793 0.07715 0.08939 0.09100 Eigenvalues --- 0.09763 0.10008 0.10964 0.11270 0.11377 Eigenvalues --- 0.12181 0.14998 0.15266 0.16426 0.17028 Eigenvalues --- 0.19145 0.19563 0.22146 0.24641 0.26492 Eigenvalues --- 0.28791 0.30985 0.31949 0.32927 0.34983 Eigenvalues --- 0.35320 0.35987 0.36350 0.37505 0.39683 Eigenvalues --- 0.40699 0.40866 0.41388 0.42584 0.46185 Eigenvalues --- 0.49046 0.49758 0.55413 0.59418 0.68967 Eigenvalues --- 0.95602 0.97392 1.23674 Eigenvectors required to have negative eigenvalues: R11 R13 A41 A34 R1 1 -0.25625 0.25484 0.25171 0.23395 -0.22901 R4 R16 A20 R7 D35 1 -0.22426 0.20720 0.20666 0.19692 -0.18499 RFO step: Lambda0=1.356350656D-06 Lambda=-1.51866949D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05327938 RMS(Int)= 0.00123770 Iteration 2 RMS(Cart)= 0.00186562 RMS(Int)= 0.00026284 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00026284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63796 -0.00376 0.00000 -0.00982 -0.00978 2.62818 R2 2.08212 -0.00006 0.00000 0.00142 0.00142 2.08354 R3 2.82219 -0.00115 0.00000 -0.00752 -0.00751 2.81469 R4 2.62735 0.00156 0.00000 0.01005 0.01002 2.63737 R5 2.08322 0.00000 0.00000 -0.00051 -0.00051 2.08270 R6 2.79861 0.00559 0.00000 0.02799 0.02797 2.82657 R7 2.64454 -0.00029 0.00000 -0.00577 -0.00575 2.63879 R8 2.07975 -0.00010 0.00000 -0.00030 -0.00030 2.07945 R9 2.08042 -0.00035 0.00000 -0.00039 -0.00039 2.08003 R10 2.07250 -0.00207 0.00000 -0.01093 -0.01077 2.06173 R11 2.66399 -0.00288 0.00000 -0.00473 -0.00452 2.65947 R12 2.81697 0.00021 0.00000 -0.00517 -0.00515 2.81182 R13 4.07328 0.00098 0.00000 -0.01694 -0.01678 4.05650 R14 2.06921 -0.00071 0.00000 -0.00346 -0.00340 2.06581 R15 2.80933 0.00015 0.00000 0.00587 0.00586 2.81519 R16 4.27955 0.00052 0.00000 0.05328 0.05307 4.33262 R17 2.30634 0.00198 0.00000 0.00020 0.00020 2.30654 R18 2.64821 0.00490 0.00000 0.02458 0.02457 2.67278 R19 2.30637 -0.00147 0.00000 0.00054 0.00054 2.30691 R20 2.67520 -0.00406 0.00000 -0.01970 -0.01972 2.65547 R21 2.12943 -0.00033 0.00000 -0.00273 -0.00273 2.12670 R22 2.12396 -0.00064 0.00000 -0.00035 -0.00035 2.12361 R23 2.87162 0.00206 0.00000 0.01271 0.01251 2.88413 R24 2.12823 0.00052 0.00000 -0.00083 -0.00083 2.12740 R25 2.12634 -0.00244 0.00000 -0.00645 -0.00655 2.11979 A1 2.09476 -0.00098 0.00000 -0.00413 -0.00412 2.09064 A2 2.09612 0.00227 0.00000 0.01184 0.01164 2.10777 A3 2.02709 -0.00094 0.00000 -0.00204 -0.00201 2.02508 A4 2.10097 0.00027 0.00000 -0.00527 -0.00529 2.09568 A5 2.07522 -0.00047 0.00000 0.00689 0.00670 2.08192 A6 2.04128 0.00040 0.00000 -0.01005 -0.01008 2.03120 A7 2.06020 -0.00027 0.00000 0.00055 0.00038 2.06058 A8 2.11298 -0.00003 0.00000 -0.00586 -0.00579 2.10719 A9 2.09887 0.00028 0.00000 0.00407 0.00414 2.10301 A10 2.06526 0.00086 0.00000 0.00101 0.00093 2.06619 A11 2.10664 -0.00051 0.00000 -0.00152 -0.00148 2.10516 A12 2.09891 -0.00037 0.00000 0.00002 0.00006 2.09897 A13 2.19282 0.00054 0.00000 -0.00470 -0.00482 2.18799 A14 2.10539 -0.00101 0.00000 0.00899 0.00894 2.11434 A15 1.86136 0.00073 0.00000 0.00956 0.00942 1.87078 A16 1.76794 0.00042 0.00000 0.05168 0.05092 1.81885 A17 2.20704 -0.00010 0.00000 -0.00832 -0.00840 2.19864 A18 1.87278 0.00010 0.00000 -0.00674 -0.00676 1.86602 A19 2.10828 -0.00008 0.00000 0.00024 -0.00021 2.10807 A20 1.88547 0.00184 0.00000 -0.03680 -0.03730 1.84817 A21 2.35136 -0.00056 0.00000 0.00198 0.00192 2.35328 A22 1.90803 -0.00146 0.00000 -0.00922 -0.00925 1.89878 A23 2.02377 0.00202 0.00000 0.00738 0.00732 2.03109 A24 2.35461 0.00021 0.00000 -0.00368 -0.00367 2.35094 A25 1.89703 0.00140 0.00000 0.00791 0.00789 1.90492 A26 2.03147 -0.00162 0.00000 -0.00420 -0.00419 2.02729 A27 1.88520 -0.00077 0.00000 -0.00094 -0.00098 1.88422 A28 1.88731 0.00022 0.00000 -0.00513 -0.00527 1.88204 A29 1.90724 0.00033 0.00000 0.00896 0.00907 1.91631 A30 1.98263 -0.00039 0.00000 -0.00065 -0.00087 1.98176 A31 1.84399 0.00083 0.00000 0.01243 0.01266 1.85665 A32 1.89815 0.00031 0.00000 0.00712 0.00753 1.90568 A33 1.93862 -0.00117 0.00000 -0.02136 -0.02173 1.91690 A34 1.81408 -0.00147 0.00000 -0.01314 -0.01400 1.80008 A35 1.98087 -0.00106 0.00000 -0.00475 -0.00518 1.97569 A36 1.87450 0.00061 0.00000 -0.00819 -0.00819 1.86631 A37 1.94491 -0.00199 0.00000 -0.01533 -0.01492 1.92998 A38 1.90415 -0.00045 0.00000 -0.00149 -0.00118 1.90298 A39 1.89957 0.00264 0.00000 0.01721 0.01685 1.91642 A40 1.85518 0.00031 0.00000 0.01354 0.01341 1.86859 A41 1.68007 -0.00306 0.00000 0.00919 0.00883 1.68890 D1 2.96346 -0.00076 0.00000 -0.01353 -0.01349 2.94997 D2 -0.01016 -0.00064 0.00000 -0.01026 -0.01025 -0.02042 D3 -0.57270 0.00003 0.00000 0.00241 0.00240 -0.57030 D4 2.73686 0.00016 0.00000 0.00568 0.00564 2.74250 D5 -1.65734 -0.00043 0.00000 0.02530 0.02533 -1.63200 D6 2.62675 -0.00170 0.00000 0.00872 0.00847 2.63522 D7 0.45130 -0.00014 0.00000 0.03029 0.03059 0.48189 D8 1.10441 0.00028 0.00000 0.04003 0.04005 1.14446 D9 -0.89469 -0.00098 0.00000 0.02345 0.02319 -0.87150 D10 -3.07014 0.00058 0.00000 0.04502 0.04530 -3.02483 D11 -2.92447 -0.00039 0.00000 -0.03445 -0.03444 -2.95891 D12 0.05775 -0.00049 0.00000 -0.04280 -0.04279 0.01496 D13 0.61003 -0.00105 0.00000 -0.00812 -0.00815 0.60188 D14 -2.69093 -0.00115 0.00000 -0.01647 -0.01650 -2.70744 D15 -0.68269 0.00167 0.00000 0.04469 0.04454 -0.63815 D16 1.42346 0.00087 0.00000 0.03420 0.03433 1.45779 D17 -2.83454 0.00053 0.00000 0.03738 0.03767 -2.79687 D18 2.83854 0.00106 0.00000 0.06922 0.06899 2.90753 D19 -1.33849 0.00025 0.00000 0.05874 0.05877 -1.27972 D20 0.68669 -0.00009 0.00000 0.06191 0.06212 0.74881 D21 0.03099 -0.00043 0.00000 -0.01757 -0.01764 0.01335 D22 3.00539 -0.00057 0.00000 -0.02098 -0.02102 2.98437 D23 -2.95257 -0.00031 0.00000 -0.00835 -0.00837 -2.96094 D24 0.02183 -0.00045 0.00000 -0.01176 -0.01175 0.01008 D25 -1.17482 -0.00014 0.00000 -0.03813 -0.03796 -1.21278 D26 2.55090 -0.00091 0.00000 -0.07148 -0.07146 2.47943 D27 0.08564 -0.00060 0.00000 -0.08134 -0.08144 0.00419 D28 -2.59766 -0.00041 0.00000 -0.04815 -0.04842 -2.64608 D29 2.70907 -0.00040 0.00000 -0.05118 -0.05115 2.65792 D30 0.02577 -0.00021 0.00000 -0.01799 -0.01813 0.00764 D31 -0.52030 0.00107 0.00000 0.06506 0.06533 -0.45497 D32 2.63058 0.00090 0.00000 0.04569 0.04611 2.67669 D33 3.10808 0.00037 0.00000 0.04166 0.04154 -3.13357 D34 -0.02423 0.00020 0.00000 0.02229 0.02232 -0.00191 D35 -0.48948 0.00178 0.00000 0.07641 0.07682 -0.41266 D36 1.32216 0.00050 0.00000 -0.02085 -0.02175 1.30041 D37 -2.33352 0.00034 0.00000 -0.06012 -0.06085 -2.39437 D38 3.10852 0.00006 0.00000 0.01193 0.01196 3.12048 D39 -0.01938 0.00018 0.00000 0.00830 0.00834 -0.01104 D40 0.39407 0.00025 0.00000 0.04543 0.04536 0.43943 D41 -2.73383 0.00036 0.00000 0.04179 0.04175 -2.69209 D42 0.22655 0.00028 0.00000 0.06104 0.06071 0.28726 D43 0.01208 -0.00009 0.00000 -0.01720 -0.01711 -0.00503 D44 -3.12217 -0.00021 0.00000 -0.03250 -0.03231 3.12870 D45 0.00406 -0.00007 0.00000 0.00582 0.00575 0.00982 D46 -3.12670 0.00001 0.00000 0.00296 0.00291 -3.12379 D47 -0.49946 0.00151 0.00000 -0.03784 -0.03800 -0.53746 D48 -2.52635 0.00066 0.00000 -0.04275 -0.04312 -2.56946 D49 1.70146 0.00041 0.00000 -0.04738 -0.04798 1.65348 D50 0.15201 -0.00034 0.00000 -0.04908 -0.04893 0.10308 D51 -1.93734 -0.00012 0.00000 -0.03459 -0.03447 -1.97181 D52 2.32851 -0.00168 0.00000 -0.05931 -0.05929 2.26922 D53 2.25454 -0.00010 0.00000 -0.05099 -0.05088 2.20366 D54 0.16520 0.00013 0.00000 -0.03650 -0.03642 0.12878 D55 -1.85214 -0.00143 0.00000 -0.06122 -0.06124 -1.91338 D56 -2.00645 0.00043 0.00000 -0.04377 -0.04348 -2.04993 D57 2.18739 0.00066 0.00000 -0.02928 -0.02902 2.15837 D58 0.17005 -0.00091 0.00000 -0.05400 -0.05384 0.11620 D59 0.68395 -0.00025 0.00000 -0.04940 -0.04885 0.63510 D60 -1.51354 0.00059 0.00000 -0.04507 -0.04386 -1.55740 D61 2.72093 -0.00037 0.00000 -0.05929 -0.05872 2.66221 Item Value Threshold Converged? Maximum Force 0.005585 0.000015 NO RMS Force 0.001272 0.000010 NO Maximum Displacement 0.181655 0.000060 NO RMS Displacement 0.052735 0.000040 NO Predicted change in Energy=-8.435884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.814480 6.347631 -1.598041 2 6 0 -4.373818 4.029897 -0.301174 3 6 0 -5.378431 4.994369 -0.392505 4 6 0 -5.084210 6.188846 -1.053225 5 1 0 -3.611118 7.193193 -2.275769 6 1 0 -4.613336 3.015021 0.055654 7 1 0 -6.412268 4.759136 -0.098018 8 1 0 -5.884481 6.910710 -1.276902 9 6 0 -3.985495 4.788323 -3.092889 10 1 0 -3.011764 5.089159 -3.482339 11 6 0 -4.252553 3.590437 -2.404178 12 1 0 -3.524558 2.810265 -2.166707 13 6 0 -5.245161 5.195001 -3.772485 14 6 0 -5.678540 3.248298 -2.666511 15 8 0 -6.414971 2.330255 -2.342277 16 8 0 -5.573251 6.124567 -4.492243 17 8 0 -6.246784 4.238400 -3.485917 18 6 0 -2.624689 5.728078 -0.950687 19 1 0 -2.169894 6.492874 -0.261645 20 1 0 -1.845559 5.498029 -1.727143 21 6 0 -2.950876 4.467146 -0.155085 22 1 0 -2.780697 4.669247 0.939243 23 1 0 -2.252138 3.640530 -0.449676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714151 0.000000 3 C 2.393863 1.395634 0.000000 4 C 1.390774 2.394013 1.396386 0.000000 5 H 1.102563 3.806202 3.391888 2.161787 0.000000 6 H 3.805150 1.102119 2.168878 3.394775 4.888465 7 H 3.394391 2.174475 1.100398 2.172609 4.302751 8 H 2.169123 3.396061 2.170394 1.100706 2.499142 9 C 2.166853 2.918849 3.045456 2.707188 2.567341 10 H 2.403889 3.618983 3.893222 3.377120 2.498399 11 C 2.905836 2.151849 2.699158 3.044414 3.661663 12 H 3.594494 2.385153 3.369710 3.884220 4.385138 13 C 2.846684 3.763869 3.388552 2.899656 2.983794 14 C 3.771234 2.812119 2.882695 3.406280 4.470918 15 O 4.843113 3.349804 3.460278 4.280339 5.613749 16 O 3.394030 4.836459 4.257130 3.474210 3.147171 17 O 3.732162 3.700549 3.300716 3.327733 4.140289 18 C 1.489468 2.522923 2.903962 2.504409 2.208041 19 H 2.124079 3.305314 3.543635 3.035172 2.573765 20 H 2.148287 3.252828 3.810002 3.379386 2.508340 21 C 2.522728 1.495758 2.495467 2.884791 3.516326 22 H 3.213019 2.117885 2.937257 3.403716 4.170875 23 H 3.329872 2.162217 3.407324 3.857307 4.219343 6 7 8 9 10 6 H 0.000000 7 H 2.510320 0.000000 8 H 4.309049 2.509501 0.000000 9 C 3.667712 3.854780 3.377644 0.000000 10 H 4.402781 4.808947 4.053949 1.091020 0.000000 11 C 2.551870 3.368768 3.867577 1.407329 2.224445 12 H 2.483194 4.051720 4.814004 2.232261 2.680896 13 C 4.450412 3.879926 3.095209 1.487951 2.254651 14 C 2.932449 3.068899 3.922586 2.328063 3.341562 15 O 3.076503 3.306987 4.732547 3.536647 4.526932 16 O 5.592323 4.677346 3.324650 2.502940 2.941631 17 O 4.087486 3.431678 3.486007 2.360152 3.345019 18 C 3.511142 4.001456 3.482999 2.706281 2.639566 19 H 4.262223 4.585887 3.873434 3.770655 3.612760 20 H 4.123625 4.904573 4.302473 2.635957 2.146607 21 C 2.217397 3.474154 3.979386 3.131179 3.385444 22 H 2.622167 3.777869 4.423678 4.209965 4.447483 23 H 2.494369 4.322224 4.957045 3.362816 3.445664 11 12 13 14 15 11 C 0.000000 12 H 1.093178 0.000000 13 C 2.330700 3.350517 0.000000 14 C 1.489737 2.254177 2.280493 0.000000 15 O 2.503586 2.935255 3.408918 1.220763 0.000000 16 O 3.539219 4.537605 1.220568 3.408417 4.441581 17 O 2.359443 3.345205 1.414374 1.405216 2.230968 18 C 3.054846 3.286654 3.887620 4.291779 5.277117 19 H 4.165580 4.361878 4.844351 5.349883 6.298977 20 H 3.144981 3.199426 3.979013 4.542625 5.593988 21 C 2.742517 2.668518 4.345009 3.902947 4.620613 22 H 3.809023 3.695412 5.343256 4.839220 5.426528 23 H 2.797185 2.292725 4.734515 4.099808 4.756883 16 17 18 19 20 16 O 0.000000 17 O 2.241419 0.000000 18 C 4.625348 4.665416 0.000000 19 H 5.442100 5.665652 1.125403 0.000000 20 H 4.683376 4.904154 1.123765 1.800721 0.000000 21 C 5.332432 4.691458 1.526214 2.173675 2.180782 22 H 6.278324 5.637502 2.171934 2.267339 2.944652 23 H 5.791595 5.053059 2.178913 2.859718 2.290749 21 22 23 21 C 0.000000 22 H 1.125771 0.000000 23 H 1.121745 1.807410 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.307706 1.364421 0.292935 2 6 0 1.297028 -1.349687 0.303857 3 6 0 0.836715 -0.683080 1.440318 4 6 0 0.851565 0.713213 1.434037 5 1 0 1.162696 2.452390 0.188331 6 1 0 1.142673 -2.436020 0.200308 7 1 0 0.329943 -1.232487 2.247913 8 1 0 0.363459 1.276787 2.243785 9 6 0 -0.286158 0.712846 -1.022474 10 1 0 0.130158 1.351730 -1.802752 11 6 0 -0.264229 -0.694311 -1.024078 12 1 0 0.172779 -1.328826 -1.799612 13 6 0 -1.479261 1.133107 -0.238967 14 6 0 -1.452848 -1.147213 -0.248591 15 8 0 -1.923297 -2.234846 0.044653 16 8 0 -1.972555 2.206398 0.068431 17 8 0 -2.156258 -0.022647 0.215302 18 6 0 2.378190 0.763620 -0.550639 19 1 0 3.364741 1.178728 -0.202884 20 1 0 2.253255 1.094944 -1.617159 21 6 0 2.423754 -0.760454 -0.483916 22 1 0 3.378310 -1.077414 0.021771 23 1 0 2.444099 -1.185844 -1.521675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573715 0.8587450 0.6512531 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 468.6736106237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 -0.016587 0.004339 -0.007209 Ang= -2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511925703694E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 0.001599308 0.000335435 -0.002206860 2 6 0.002186127 0.002263215 0.000304493 3 6 0.001564040 -0.001793962 0.000491054 4 6 -0.001707913 0.000196094 0.000915589 5 1 0.000100659 0.000130484 -0.000071901 6 1 0.000054992 0.000111118 -0.000011005 7 1 -0.000053454 0.000035540 -0.000034765 8 1 -0.000089210 0.000134001 0.000079064 9 6 -0.000066201 0.000608359 0.000601173 10 1 0.000511535 0.001366151 -0.001586081 11 6 -0.000722941 -0.002039796 0.001249902 12 1 -0.000091199 -0.000258529 -0.000410181 13 6 -0.001592846 -0.001678789 0.000102935 14 6 0.000494722 -0.001472756 0.000829340 15 8 -0.000091423 -0.000672961 0.000427007 16 8 -0.000322045 -0.001430176 0.000822000 17 8 0.001570257 0.004752098 -0.002377607 18 6 0.000382358 -0.001897941 0.001677940 19 1 -0.000211169 -0.000104351 0.000348547 20 1 0.000201620 0.000306363 0.000922809 21 6 -0.003667408 0.001578944 -0.002189036 22 1 0.000716247 -0.000434584 -0.000078364 23 1 -0.000766058 -0.000033957 0.000193948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752098 RMS 0.001271883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003441134 RMS 0.000734577 Search for a saddle point. Step number 29 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 24 25 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27134 -0.00108 0.00415 0.00739 0.01168 Eigenvalues --- 0.01237 0.01440 0.01932 0.02026 0.02102 Eigenvalues --- 0.02277 0.02669 0.03143 0.03362 0.03672 Eigenvalues --- 0.03968 0.04541 0.04719 0.05045 0.05372 Eigenvalues --- 0.06420 0.06787 0.07739 0.08927 0.09114 Eigenvalues --- 0.09729 0.09985 0.10966 0.11286 0.11408 Eigenvalues --- 0.12174 0.15080 0.15379 0.16437 0.17148 Eigenvalues --- 0.19329 0.19739 0.22334 0.25035 0.26585 Eigenvalues --- 0.28983 0.31157 0.32046 0.33027 0.35015 Eigenvalues --- 0.35413 0.36005 0.36354 0.37501 0.39740 Eigenvalues --- 0.40710 0.40894 0.41481 0.42597 0.46273 Eigenvalues --- 0.49098 0.49900 0.55620 0.59511 0.69041 Eigenvalues --- 0.95639 0.97411 1.24166 Eigenvectors required to have negative eigenvalues: R11 A41 R13 R1 A34 1 -0.25825 0.25806 0.25368 -0.23052 0.22951 R4 R16 R7 A20 A16 1 -0.22442 0.20653 0.19783 0.19738 0.18976 RFO step: Lambda0=4.315137157D-07 Lambda=-1.81533571D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10282634 RMS(Int)= 0.00702515 Iteration 2 RMS(Cart)= 0.01583211 RMS(Int)= 0.00129859 Iteration 3 RMS(Cart)= 0.00014072 RMS(Int)= 0.00129687 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00129687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62818 0.00169 0.00000 0.00748 0.00776 2.63594 R2 2.08354 0.00016 0.00000 -0.00196 -0.00196 2.08158 R3 2.81469 0.00033 0.00000 -0.00054 -0.00089 2.81380 R4 2.63737 -0.00173 0.00000 -0.00675 -0.00614 2.63123 R5 2.08270 -0.00012 0.00000 0.00149 0.00149 2.08419 R6 2.82657 -0.00344 0.00000 -0.04098 -0.04136 2.78521 R7 2.63879 0.00031 0.00000 0.00066 0.00158 2.64037 R8 2.07945 0.00003 0.00000 0.00107 0.00107 2.08052 R9 2.08003 0.00014 0.00000 0.00040 0.00040 2.08043 R10 2.06173 0.00160 0.00000 0.00958 0.00861 2.07034 R11 2.65947 0.00182 0.00000 0.00805 0.00731 2.66677 R12 2.81182 -0.00004 0.00000 -0.00315 -0.00337 2.80845 R13 4.05650 0.00067 0.00000 0.08864 0.08693 4.14343 R14 2.06581 -0.00057 0.00000 -0.00120 -0.00149 2.06431 R15 2.81519 -0.00007 0.00000 0.00803 0.00834 2.82353 R16 4.33262 0.00007 0.00000 0.02302 0.02486 4.35748 R17 2.30654 -0.00149 0.00000 0.00017 0.00017 2.30670 R18 2.67278 -0.00332 0.00000 -0.04614 -0.04643 2.62635 R19 2.30691 0.00067 0.00000 -0.00104 -0.00104 2.30586 R20 2.65547 0.00239 0.00000 0.03178 0.03184 2.68732 R21 2.12670 0.00006 0.00000 -0.00002 -0.00002 2.12668 R22 2.12361 -0.00045 0.00000 0.00210 0.00204 2.12565 R23 2.88413 -0.00178 0.00000 -0.01663 -0.01667 2.86745 R24 2.12740 -0.00005 0.00000 -0.00018 -0.00018 2.12722 R25 2.11979 0.00002 0.00000 0.00004 0.00079 2.12058 A1 2.09064 0.00053 0.00000 0.01454 0.01551 2.10614 A2 2.10777 -0.00117 0.00000 -0.02677 -0.02856 2.07921 A3 2.02508 0.00057 0.00000 0.01701 0.01790 2.04298 A4 2.09568 -0.00024 0.00000 -0.01386 -0.01294 2.08274 A5 2.08192 0.00043 0.00000 0.01750 0.01498 2.09690 A6 2.03120 -0.00024 0.00000 -0.01408 -0.01292 2.01828 A7 2.06058 0.00028 0.00000 0.00503 0.00439 2.06497 A8 2.10719 -0.00004 0.00000 -0.00024 0.00003 2.10722 A9 2.10301 -0.00021 0.00000 -0.00705 -0.00673 2.09629 A10 2.06619 -0.00061 0.00000 -0.00541 -0.00641 2.05979 A11 2.10516 0.00029 0.00000 0.00254 0.00298 2.10814 A12 2.09897 0.00033 0.00000 0.00119 0.00170 2.10066 A13 2.18799 0.00071 0.00000 0.05351 0.05163 2.23963 A14 2.11434 -0.00026 0.00000 -0.01921 -0.02078 2.09356 A15 1.87078 -0.00050 0.00000 -0.00225 -0.00126 1.86952 A16 1.81885 -0.00021 0.00000 0.08108 0.07905 1.89790 A17 2.19864 0.00000 0.00000 0.00141 -0.00256 2.19608 A18 1.86602 -0.00018 0.00000 -0.00576 -0.00665 1.85937 A19 2.10807 0.00020 0.00000 -0.03951 -0.03868 2.06939 A20 1.84817 -0.00112 0.00000 -0.14719 -0.14994 1.69823 A21 2.35328 0.00041 0.00000 0.00077 0.00096 2.35424 A22 1.89878 0.00099 0.00000 0.01622 0.01582 1.91460 A23 2.03109 -0.00139 0.00000 -0.01702 -0.01684 2.01425 A24 2.35094 -0.00012 0.00000 -0.00329 -0.00349 2.34745 A25 1.90492 -0.00076 0.00000 -0.00779 -0.00740 1.89752 A26 2.02729 0.00088 0.00000 0.01113 0.01093 2.03822 A27 1.88422 0.00045 0.00000 -0.00035 -0.00059 1.88363 A28 1.88204 0.00013 0.00000 0.02214 0.02333 1.90536 A29 1.91631 -0.00053 0.00000 -0.02147 -0.01967 1.89664 A30 1.98176 0.00019 0.00000 0.00537 0.00081 1.98258 A31 1.85665 -0.00003 0.00000 -0.00737 -0.00865 1.84800 A32 1.90568 -0.00018 0.00000 0.00160 0.00273 1.90841 A33 1.91690 0.00040 0.00000 -0.00057 0.00108 1.91797 A34 1.80008 0.00002 0.00000 -0.06086 -0.05960 1.74048 A35 1.97569 0.00082 0.00000 0.01626 0.01289 1.98858 A36 1.86631 -0.00003 0.00000 0.01179 0.01224 1.87855 A37 1.92998 -0.00035 0.00000 -0.01620 -0.01603 1.91395 A38 1.90298 -0.00024 0.00000 0.01392 0.01399 1.91697 A39 1.91642 0.00003 0.00000 -0.01118 -0.00908 1.90734 A40 1.86859 -0.00029 0.00000 -0.01519 -0.01508 1.85351 A41 1.68890 0.00144 0.00000 0.09090 0.08872 1.77763 D1 2.94997 0.00033 0.00000 -0.03379 -0.03379 2.91618 D2 -0.02042 0.00023 0.00000 -0.02286 -0.02292 -0.04334 D3 -0.57030 0.00022 0.00000 -0.01553 -0.01506 -0.58536 D4 2.74250 0.00011 0.00000 -0.00459 -0.00419 2.73831 D5 -1.63200 0.00014 0.00000 0.11028 0.10968 -1.52233 D6 2.63522 0.00038 0.00000 0.11814 0.11777 2.75299 D7 0.48189 0.00012 0.00000 0.13131 0.13049 0.61238 D8 1.14446 0.00004 0.00000 0.12784 0.12771 1.27217 D9 -0.87150 0.00028 0.00000 0.13569 0.13580 -0.73569 D10 -3.02483 0.00002 0.00000 0.14887 0.14853 -2.87631 D11 -2.95891 -0.00013 0.00000 -0.04123 -0.04175 -3.00066 D12 0.01496 0.00001 0.00000 -0.05709 -0.05724 -0.04228 D13 0.60188 0.00006 0.00000 -0.00998 -0.01048 0.59140 D14 -2.70744 0.00020 0.00000 -0.02584 -0.02597 -2.73340 D15 -0.63815 -0.00018 0.00000 0.12211 0.12232 -0.51583 D16 1.45779 -0.00001 0.00000 0.15708 0.15652 1.61431 D17 -2.79687 -0.00055 0.00000 0.13721 0.13709 -2.65977 D18 2.90753 0.00001 0.00000 0.15254 0.15282 3.06034 D19 -1.27972 0.00018 0.00000 0.18751 0.18701 -1.09271 D20 0.74881 -0.00036 0.00000 0.16764 0.16758 0.91639 D21 0.01335 0.00023 0.00000 -0.03837 -0.03810 -0.02474 D22 2.98437 0.00033 0.00000 -0.04912 -0.04878 2.93559 D23 -2.96094 0.00007 0.00000 -0.02323 -0.02337 -2.98431 D24 0.01008 0.00017 0.00000 -0.03398 -0.03406 -0.02398 D25 -1.21278 0.00015 0.00000 -0.09300 -0.08829 -1.30107 D26 2.47943 0.00043 0.00000 -0.16580 -0.16191 2.31752 D27 0.00419 0.00026 0.00000 -0.17313 -0.17287 -0.16867 D28 -2.64608 0.00016 0.00000 -0.07090 -0.07165 -2.71773 D29 2.65792 0.00002 0.00000 -0.11599 -0.11430 2.54362 D30 0.00764 -0.00008 0.00000 -0.01376 -0.01307 -0.00543 D31 -0.45497 0.00007 0.00000 0.09861 0.09737 -0.35760 D32 2.67669 0.00020 0.00000 0.09408 0.09177 2.76846 D33 -3.13357 -0.00003 0.00000 0.02012 0.02081 -3.11276 D34 -0.00191 0.00009 0.00000 0.01558 0.01521 0.01330 D35 -0.41266 -0.00148 0.00000 0.15356 0.15423 -0.25842 D36 1.30041 -0.00056 0.00000 -0.08494 -0.08460 1.21581 D37 -2.39437 -0.00055 0.00000 -0.18947 -0.18696 -2.58132 D38 3.12048 0.00005 0.00000 0.01338 0.01386 3.13434 D39 -0.01104 0.00005 0.00000 0.00774 0.00720 -0.00383 D40 0.43943 0.00001 0.00000 0.09599 0.09499 0.53442 D41 -2.69209 0.00002 0.00000 0.09035 0.08834 -2.60375 D42 0.28726 -0.00101 0.00000 0.19257 0.19184 0.47910 D43 -0.00503 -0.00006 0.00000 -0.01072 -0.01061 -0.01565 D44 3.12870 0.00004 0.00000 -0.01424 -0.01494 3.11376 D45 0.00982 0.00001 0.00000 0.00212 0.00233 0.01214 D46 -3.12379 0.00002 0.00000 -0.00227 -0.00292 -3.12671 D47 -0.53746 -0.00052 0.00000 -0.14260 -0.14276 -0.68022 D48 -2.56946 -0.00039 0.00000 -0.15375 -0.15561 -2.72507 D49 1.65348 -0.00037 0.00000 -0.15119 -0.15453 1.49895 D50 0.10308 -0.00033 0.00000 -0.17198 -0.17260 -0.06951 D51 -1.97181 -0.00064 0.00000 -0.20651 -0.20653 -2.17833 D52 2.26922 -0.00017 0.00000 -0.18987 -0.19118 2.07804 D53 2.20366 -0.00017 0.00000 -0.13909 -0.14015 2.06351 D54 0.12878 -0.00048 0.00000 -0.17362 -0.17409 -0.04531 D55 -1.91338 -0.00001 0.00000 -0.15699 -0.15874 -2.07212 D56 -2.04993 -0.00008 0.00000 -0.14737 -0.14839 -2.19833 D57 2.15837 -0.00039 0.00000 -0.18190 -0.18233 1.97604 D58 0.11620 0.00008 0.00000 -0.16526 -0.16698 -0.05077 D59 0.63510 0.00001 0.00000 -0.16175 -0.16404 0.47106 D60 -1.55740 -0.00081 0.00000 -0.16305 -0.16287 -1.72026 D61 2.66221 -0.00038 0.00000 -0.16489 -0.16614 2.49607 Item Value Threshold Converged? Maximum Force 0.003441 0.000015 NO RMS Force 0.000735 0.000010 NO Maximum Displacement 0.411492 0.000060 NO RMS Displacement 0.102886 0.000040 NO Predicted change in Energy=-1.672591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.841461 6.372727 -1.604296 2 6 0 -4.324289 4.042360 -0.301657 3 6 0 -5.349172 4.982378 -0.370339 4 6 0 -5.108138 6.176857 -1.053977 5 1 0 -3.661346 7.186630 -2.324348 6 1 0 -4.534879 3.042873 0.114376 7 1 0 -6.371092 4.724921 -0.051722 8 1 0 -5.939629 6.855964 -1.297800 9 6 0 -3.956456 4.700894 -3.055351 10 1 0 -2.961160 5.013977 -3.389497 11 6 0 -4.316762 3.527633 -2.358853 12 1 0 -3.666485 2.670121 -2.171434 13 6 0 -5.164424 5.163542 -3.787106 14 6 0 -5.758196 3.278246 -2.663077 15 8 0 -6.564149 2.420360 -2.341540 16 8 0 -5.410633 6.087108 -4.546321 17 8 0 -6.226860 4.306224 -3.526724 18 6 0 -2.652642 5.811942 -0.904769 19 1 0 -2.287808 6.555092 -0.142452 20 1 0 -1.816901 5.699051 -1.649131 21 6 0 -2.919980 4.482873 -0.223168 22 1 0 -2.644018 4.549924 0.866094 23 1 0 -2.252592 3.697714 -0.667428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713042 0.000000 3 C 2.393514 1.392385 0.000000 4 C 1.394878 2.395094 1.397224 0.000000 5 H 1.101524 3.796999 3.394942 2.174095 0.000000 6 H 3.810851 1.102908 2.158635 3.393453 4.886835 7 H 3.394817 2.172040 1.100964 2.169720 4.309010 8 H 2.174803 3.393816 2.172359 1.100915 2.520658 9 C 2.216711 2.855135 3.037792 2.740499 2.607746 10 H 2.409995 3.512395 3.849535 3.378825 2.518973 11 C 2.981581 2.120626 2.671394 3.057346 3.717395 12 H 3.749873 2.410769 3.379631 3.952754 4.519099 13 C 2.824361 3.756492 3.426551 2.915471 2.914067 14 C 3.790870 2.866402 2.885830 3.378420 4.448256 15 O 4.855693 3.436419 3.453366 4.229545 5.580671 16 O 3.346549 4.835112 4.320073 3.506569 3.034159 17 O 3.695441 3.753726 3.345189 3.296253 4.040335 18 C 1.488997 2.507901 2.871423 2.486943 2.218661 19 H 2.141048 3.238274 3.449248 2.988009 2.654453 20 H 2.134173 3.293524 3.824378 3.378571 2.463897 21 C 2.515589 1.473871 2.484379 2.889265 3.503553 22 H 3.295347 2.108216 3.005602 3.522139 4.262170 23 H 3.249295 2.131783 3.365625 3.801277 4.111265 6 7 8 9 10 6 H 0.000000 7 H 2.495707 0.000000 8 H 4.302002 2.506035 0.000000 9 C 3.623641 3.853937 3.415595 0.000000 10 H 4.317287 4.780370 4.079142 1.095577 0.000000 11 C 2.529709 3.313099 3.851924 1.411195 2.260333 12 H 2.473454 4.003783 4.842695 2.233703 2.734012 13 C 4.484989 3.949878 3.108357 1.486168 2.243844 14 C 3.044035 3.047570 3.833662 2.328964 3.371032 15 O 3.246072 3.254464 4.599347 3.537008 4.561425 16 O 5.635283 4.793689 3.379921 2.501842 2.913721 17 O 4.209093 3.503106 3.398791 2.352167 3.344330 18 C 3.499888 3.966885 3.471130 2.749430 2.627891 19 H 4.177435 4.475597 3.842024 3.835025 3.656740 20 H 4.189586 4.923545 4.296367 2.747993 2.192608 21 C 2.189848 3.463835 3.988066 3.023751 3.210826 22 H 2.532121 3.842407 4.567418 4.137996 4.292550 23 H 2.499773 4.289090 4.895523 3.100273 3.105523 11 12 13 14 15 11 C 0.000000 12 H 1.092388 0.000000 13 C 2.331231 3.327366 0.000000 14 C 1.494148 2.233110 2.273840 0.000000 15 O 2.505414 2.913378 3.402050 1.220211 0.000000 16 O 3.540125 4.511977 1.220655 3.399576 4.431332 17 O 2.370359 3.327035 1.389807 1.422066 2.252756 18 C 3.178321 3.536009 3.877801 4.376726 5.372805 19 H 4.265513 4.594618 4.847147 5.397672 6.341852 20 H 3.386453 3.587224 4.007944 4.735207 5.810818 21 C 2.724818 2.763888 4.266438 3.931888 4.692699 22 H 3.774048 3.715598 5.327405 4.875481 5.494669 23 H 2.674068 2.305878 4.512184 4.055592 4.798313 16 17 18 19 20 16 O 0.000000 17 O 2.208472 0.000000 18 C 4.576367 4.681546 0.000000 19 H 5.418959 5.659226 1.125390 0.000000 20 H 4.632408 4.991298 1.124847 1.795729 0.000000 21 C 5.240856 4.677621 1.517390 2.168005 2.174682 22 H 6.269875 5.673887 2.174562 2.272608 2.886342 23 H 5.543305 4.933625 2.164793 2.905417 2.271324 21 22 23 21 C 0.000000 22 H 1.125675 0.000000 23 H 1.122162 1.797545 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323884 1.328395 0.382491 2 6 0 1.301021 -1.378456 0.200740 3 6 0 0.856555 -0.794643 1.384103 4 6 0 0.852726 0.599645 1.474563 5 1 0 1.149341 2.413828 0.313765 6 1 0 1.186782 -2.466205 0.058760 7 1 0 0.359043 -1.399651 2.157775 8 1 0 0.334212 1.101887 2.305772 9 6 0 -0.253119 0.675162 -1.031777 10 1 0 0.231663 1.328227 -1.765794 11 6 0 -0.310552 -0.734798 -1.018109 12 1 0 0.002024 -1.395365 -1.830056 13 6 0 -1.422244 1.168055 -0.257891 14 6 0 -1.520544 -1.103388 -0.222785 15 8 0 -2.044343 -2.157596 0.098456 16 8 0 -1.867352 2.269548 0.022452 17 8 0 -2.153900 0.089008 0.223669 18 6 0 2.430427 0.766939 -0.440576 19 1 0 3.416303 1.066221 0.012174 20 1 0 2.400997 1.245606 -1.458070 21 6 0 2.378601 -0.743256 -0.578771 22 1 0 3.354111 -1.191474 -0.240208 23 1 0 2.269754 -1.012675 -1.662659 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2623984 0.8547582 0.6495258 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 468.6210271711 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999820 -0.011620 -0.001379 0.014944 Ang= -2.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.495232827087E-01 A.U. after 15 cycles NFock= 14 Conv=0.99D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004860069 -0.002405339 0.003974088 2 6 -0.012351725 -0.006660569 0.002873269 3 6 -0.004432182 0.002627488 -0.000522833 4 6 0.002946711 0.000879249 -0.003854736 5 1 -0.000164085 -0.000055389 0.000613850 6 1 -0.000714610 -0.001391530 -0.000658667 7 1 0.000197174 0.000064365 0.000485093 8 1 0.000291173 0.000065436 0.000451965 9 6 0.001067919 0.003199133 0.000590634 10 1 -0.001900969 -0.003780589 0.001080733 11 6 0.001116137 0.003722936 -0.006203898 12 1 0.002045100 0.000421549 0.003229617 13 6 0.008450071 0.006602408 -0.001828542 14 6 -0.002839786 0.004680226 -0.001394345 15 8 0.001089080 0.003410462 -0.002451142 16 8 0.001781353 0.006030360 -0.003458485 17 8 -0.009442061 -0.020175818 0.010608681 18 6 0.004551049 0.002560812 -0.005498466 19 1 -0.002166261 0.000998761 -0.000231934 20 1 0.000999153 -0.000434032 0.001227563 21 6 0.012316301 -0.000288330 0.000514368 22 1 0.000527589 0.001321733 0.000504055 23 1 0.001492937 -0.001393324 -0.000050867 ------------------------------------------------------------------- Cartesian Forces: Max 0.020175818 RMS 0.004597308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016192664 RMS 0.002768917 Search for a saddle point. Step number 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27630 -0.00056 0.00162 0.00787 0.01175 Eigenvalues --- 0.01228 0.01439 0.01938 0.01996 0.02154 Eigenvalues --- 0.02274 0.02672 0.03104 0.03428 0.03606 Eigenvalues --- 0.03963 0.04534 0.04713 0.05043 0.05411 Eigenvalues --- 0.06426 0.06797 0.07855 0.08856 0.09157 Eigenvalues --- 0.09645 0.09930 0.10977 0.11380 0.11427 Eigenvalues --- 0.12183 0.15258 0.15673 0.16471 0.17311 Eigenvalues --- 0.19623 0.20068 0.22609 0.25647 0.26787 Eigenvalues --- 0.29281 0.31417 0.32326 0.33237 0.35033 Eigenvalues --- 0.35584 0.36117 0.36375 0.37535 0.39871 Eigenvalues --- 0.40702 0.40948 0.41601 0.42546 0.46524 Eigenvalues --- 0.49179 0.50139 0.55723 0.59577 0.69243 Eigenvalues --- 0.95727 0.97480 1.27050 Eigenvectors required to have negative eigenvalues: A41 R11 R13 R1 R4 1 0.27821 -0.26335 0.25161 -0.23125 -0.22717 A34 A16 R7 R16 D29 1 0.21138 0.20645 0.20044 0.19288 0.19255 RFO step: Lambda0=6.181429350D-05 Lambda=-3.62844888D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.06273907 RMS(Int)= 0.00536852 Iteration 2 RMS(Cart)= 0.00735344 RMS(Int)= 0.00084725 Iteration 3 RMS(Cart)= 0.00003403 RMS(Int)= 0.00084713 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00084713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63594 -0.00226 0.00000 -0.00009 -0.00005 2.63588 R2 2.08158 -0.00047 0.00000 0.00118 0.00118 2.08276 R3 2.81380 0.00139 0.00000 0.00398 0.00394 2.81774 R4 2.63123 0.00381 0.00000 -0.00234 -0.00229 2.62894 R5 2.08419 0.00115 0.00000 -0.00094 -0.00094 2.08326 R6 2.78521 0.01596 0.00000 0.01422 0.01417 2.79939 R7 2.64037 0.00108 0.00000 -0.00009 0.00001 2.64038 R8 2.08052 -0.00006 0.00000 -0.00035 -0.00035 2.08017 R9 2.08043 -0.00028 0.00000 -0.00044 -0.00044 2.07999 R10 2.07034 -0.00376 0.00000 -0.00042 -0.00010 2.07024 R11 2.66677 -0.00186 0.00000 -0.00206 -0.00044 2.66633 R12 2.80845 0.00044 0.00000 0.00710 0.00719 2.81564 R13 4.14343 -0.00047 0.00000 0.06382 0.06328 4.20671 R14 2.06431 0.00313 0.00000 -0.00156 -0.00067 2.06365 R15 2.82353 0.00050 0.00000 -0.01060 -0.01034 2.81319 R16 4.35748 -0.00213 0.00000 -0.24182 -0.24147 4.11601 R17 2.30670 0.00635 0.00000 -0.00020 -0.00020 2.30650 R18 2.62635 0.01619 0.00000 0.01102 0.01049 2.63684 R19 2.30586 -0.00376 0.00000 0.00022 0.00022 2.30609 R20 2.68732 -0.00966 0.00000 -0.00681 -0.00726 2.68006 R21 2.12668 -0.00020 0.00000 0.00101 0.00101 2.12769 R22 2.12565 0.00014 0.00000 -0.00184 -0.00208 2.12357 R23 2.86745 0.00317 0.00000 0.00643 0.00531 2.87276 R24 2.12722 0.00070 0.00000 0.00011 0.00011 2.12733 R25 2.12058 0.00031 0.00000 0.00235 0.00192 2.12250 A1 2.10614 -0.00181 0.00000 -0.00756 -0.00757 2.09857 A2 2.07921 0.00367 0.00000 0.00506 0.00484 2.08405 A3 2.04298 -0.00192 0.00000 -0.00865 -0.00899 2.03399 A4 2.08274 0.00056 0.00000 0.00996 0.00950 2.09224 A5 2.09690 -0.00178 0.00000 0.00326 0.00273 2.09964 A6 2.01828 0.00157 0.00000 0.01086 0.01011 2.02839 A7 2.06497 -0.00113 0.00000 0.00077 0.00052 2.06550 A8 2.10722 0.00027 0.00000 0.00023 0.00029 2.10751 A9 2.09629 0.00082 0.00000 0.00174 0.00173 2.09802 A10 2.05979 0.00209 0.00000 0.00223 0.00198 2.06176 A11 2.10814 -0.00081 0.00000 -0.00040 -0.00032 2.10783 A12 2.10066 -0.00115 0.00000 0.00067 0.00067 2.10133 A13 2.23963 -0.00187 0.00000 -0.03013 -0.02974 2.20989 A14 2.09356 0.00111 0.00000 0.00384 0.00055 2.09411 A15 1.86952 0.00061 0.00000 -0.00555 -0.00587 1.86365 A16 1.89790 -0.00157 0.00000 -0.06824 -0.06897 1.82894 A17 2.19608 0.00025 0.00000 0.00443 0.00407 2.20015 A18 1.85937 0.00148 0.00000 0.00873 0.00792 1.86730 A19 2.06939 -0.00116 0.00000 0.03440 0.03209 2.10148 A20 1.69823 0.00205 0.00000 0.12669 0.12660 1.82483 A21 2.35424 -0.00186 0.00000 -0.00243 -0.00261 2.35164 A22 1.91460 -0.00395 0.00000 -0.00391 -0.00367 1.91093 A23 2.01425 0.00580 0.00000 0.00654 0.00636 2.02061 A24 2.34745 0.00116 0.00000 0.00571 0.00544 2.35288 A25 1.89752 0.00257 0.00000 -0.00008 0.00046 1.89798 A26 2.03822 -0.00374 0.00000 -0.00562 -0.00589 2.03232 A27 1.88363 -0.00071 0.00000 0.00140 0.00105 1.88469 A28 1.90536 -0.00065 0.00000 -0.02189 -0.02239 1.88297 A29 1.89664 0.00213 0.00000 0.01155 0.01288 1.90952 A30 1.98258 -0.00140 0.00000 0.00297 0.00256 1.98514 A31 1.84800 0.00017 0.00000 0.00913 0.00947 1.85747 A32 1.90841 0.00022 0.00000 -0.00596 -0.00494 1.90347 A33 1.91797 -0.00036 0.00000 0.00456 0.00259 1.92057 A34 1.74048 -0.00124 0.00000 0.00600 0.00536 1.74584 A35 1.98858 -0.00094 0.00000 -0.00519 -0.00489 1.98369 A36 1.87855 0.00013 0.00000 0.00442 0.00385 1.88240 A37 1.91395 0.00110 0.00000 0.00122 0.00192 1.91587 A38 1.91697 -0.00017 0.00000 -0.01097 -0.01024 1.90673 A39 1.90734 -0.00033 0.00000 0.00983 0.00779 1.91514 A40 1.85351 0.00030 0.00000 0.00091 0.00182 1.85534 A41 1.77763 -0.00505 0.00000 0.00195 -0.00041 1.77721 D1 2.91618 -0.00006 0.00000 0.03523 0.03467 2.95085 D2 -0.04334 -0.00070 0.00000 0.01975 0.01956 -0.02378 D3 -0.58536 -0.00061 0.00000 -0.00176 -0.00236 -0.58773 D4 2.73831 -0.00125 0.00000 -0.01725 -0.01748 2.72083 D5 -1.52233 0.00096 0.00000 -0.00634 -0.00674 -1.52907 D6 2.75299 -0.00005 0.00000 -0.01171 -0.01274 2.74025 D7 0.61238 -0.00020 0.00000 -0.02810 -0.02752 0.58486 D8 1.27217 0.00040 0.00000 -0.04192 -0.04228 1.22989 D9 -0.73569 -0.00061 0.00000 -0.04729 -0.04829 -0.78398 D10 -2.87631 -0.00076 0.00000 -0.06368 -0.06306 -2.93937 D11 -3.00066 0.00049 0.00000 0.04997 0.05056 -2.95011 D12 -0.04228 0.00034 0.00000 0.06700 0.06719 0.02491 D13 0.59140 -0.00080 0.00000 -0.01286 -0.01233 0.57907 D14 -2.73340 -0.00095 0.00000 0.00418 0.00430 -2.72910 D15 -0.51583 0.00087 0.00000 -0.01607 -0.01664 -0.53246 D16 1.61431 0.00014 0.00000 -0.03025 -0.03005 1.58426 D17 -2.65977 0.00113 0.00000 -0.02613 -0.02478 -2.68455 D18 3.06034 -0.00016 0.00000 -0.07655 -0.07725 2.98309 D19 -1.09271 -0.00089 0.00000 -0.09072 -0.09066 -1.18337 D20 0.91639 0.00010 0.00000 -0.08661 -0.08539 0.83101 D21 -0.02474 -0.00125 0.00000 0.02163 0.02159 -0.00315 D22 2.93559 -0.00058 0.00000 0.03694 0.03654 2.97212 D23 -2.98431 -0.00105 0.00000 0.00487 0.00521 -2.97910 D24 -0.02398 -0.00038 0.00000 0.02017 0.02015 -0.00383 D25 -1.30107 -0.00084 0.00000 0.02839 0.03006 -1.27101 D26 2.31752 -0.00065 0.00000 0.11837 0.11914 2.43666 D27 -0.16867 0.00012 0.00000 0.17889 0.17818 0.00951 D28 -2.71773 -0.00050 0.00000 0.08705 0.08667 -2.63106 D29 2.54362 0.00017 0.00000 0.10098 0.10088 2.64450 D30 -0.00543 -0.00045 0.00000 0.00914 0.00937 0.00393 D31 -0.35760 -0.00062 0.00000 -0.12651 -0.12649 -0.48409 D32 2.76846 -0.00061 0.00000 -0.10840 -0.10866 2.65980 D33 -3.11276 0.00020 0.00000 -0.04667 -0.04658 3.12384 D34 0.01330 0.00021 0.00000 -0.02856 -0.02875 -0.01545 D35 -0.25842 0.00407 0.00000 -0.07841 -0.07691 -0.33533 D36 1.21581 0.00134 0.00000 0.01214 0.01136 1.22717 D37 -2.58132 0.00287 0.00000 0.10464 0.10521 -2.47612 D38 3.13434 0.00017 0.00000 0.01546 0.01614 -3.13271 D39 -0.00383 0.00044 0.00000 0.01237 0.01237 0.00854 D40 0.53442 -0.00087 0.00000 -0.05728 -0.05852 0.47590 D41 -2.60375 -0.00060 0.00000 -0.06037 -0.06229 -2.66604 D42 0.47910 0.00210 0.00000 -0.09125 -0.09389 0.38521 D43 -0.01565 0.00007 0.00000 0.03617 0.03645 0.02080 D44 3.11376 0.00003 0.00000 0.05030 0.05044 -3.11898 D45 0.01214 -0.00032 0.00000 -0.03019 -0.03038 -0.01823 D46 -3.12671 -0.00011 0.00000 -0.03269 -0.03339 3.12308 D47 -0.68022 0.00275 0.00000 0.07222 0.07054 -0.60968 D48 -2.72507 0.00237 0.00000 0.08722 0.08527 -2.63980 D49 1.49895 0.00219 0.00000 0.08679 0.08441 1.58336 D50 -0.06951 0.00059 0.00000 0.03367 0.03364 -0.03588 D51 -2.17833 0.00118 0.00000 0.03955 0.03938 -2.13895 D52 2.07804 0.00111 0.00000 0.03904 0.03857 2.11661 D53 2.06351 -0.00106 0.00000 0.00307 0.00304 2.06655 D54 -0.04531 -0.00047 0.00000 0.00895 0.00879 -0.03652 D55 -2.07212 -0.00054 0.00000 0.00844 0.00798 -2.06414 D56 -2.19833 -0.00093 0.00000 0.01324 0.01308 -2.18524 D57 1.97604 -0.00034 0.00000 0.01912 0.01883 1.99487 D58 -0.05077 -0.00041 0.00000 0.01860 0.01802 -0.03276 D59 0.47106 0.00112 0.00000 0.09297 0.09370 0.56476 D60 -1.72026 0.00178 0.00000 0.09193 0.09317 -1.62710 D61 2.49607 0.00198 0.00000 0.09926 0.10018 2.59626 Item Value Threshold Converged? Maximum Force 0.016193 0.000015 NO RMS Force 0.002769 0.000010 NO Maximum Displacement 0.239278 0.000060 NO RMS Displacement 0.063896 0.000040 NO Predicted change in Energy=-1.896445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.819444 6.353339 -1.613378 2 6 0 -4.366085 4.052817 -0.278465 3 6 0 -5.367139 5.014603 -0.369176 4 6 0 -5.089211 6.198502 -1.057208 5 1 0 -3.616268 7.182215 -2.310814 6 1 0 -4.606245 3.043753 0.094931 7 1 0 -6.395944 4.788034 -0.049899 8 1 0 -5.895810 6.910934 -1.288159 9 6 0 -3.977131 4.761508 -3.074577 10 1 0 -3.000147 5.066671 -3.465155 11 6 0 -4.272635 3.564614 -2.388329 12 1 0 -3.562079 2.772972 -2.141441 13 6 0 -5.222804 5.170152 -3.782625 14 6 0 -5.695258 3.236375 -2.679121 15 8 0 -6.456172 2.341245 -2.349035 16 8 0 -5.537253 6.110254 -4.494713 17 8 0 -6.225529 4.230524 -3.540424 18 6 0 -2.639395 5.761455 -0.920211 19 1 0 -2.261404 6.516347 -0.175247 20 1 0 -1.810251 5.604726 -1.662342 21 6 0 -2.944001 4.459588 -0.196767 22 1 0 -2.678281 4.568925 0.891677 23 1 0 -2.290586 3.639858 -0.600039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715365 0.000000 3 C 2.394913 1.391175 0.000000 4 C 1.394850 2.394434 1.397229 0.000000 5 H 1.102149 3.806022 3.396182 2.169973 0.000000 6 H 3.806669 1.102411 2.163008 3.393099 4.888203 7 H 3.396026 2.170970 1.100778 2.170632 4.309343 8 H 2.174390 3.395346 2.172578 1.100681 2.513111 9 C 2.166540 2.910631 3.052110 2.715042 2.563861 10 H 2.399133 3.612296 3.897492 3.382815 2.487495 11 C 2.929662 2.167625 2.716134 3.062033 3.677481 12 H 3.628238 2.398981 3.379951 3.904094 4.412828 13 C 2.841651 3.776446 3.420038 2.916033 2.965735 14 C 3.790771 2.862940 2.933530 3.431048 4.475210 15 O 4.856997 3.403704 3.500382 4.291367 5.612620 16 O 3.363339 4.835435 4.271937 3.467704 3.099791 17 O 3.742872 3.758921 3.377636 3.366082 4.127065 18 C 1.491082 2.512517 2.881322 2.492264 2.215089 19 H 2.126566 3.241808 3.455204 2.979157 2.615278 20 H 2.144686 3.294818 3.830401 3.386789 2.484086 21 C 2.521801 1.481372 2.491860 2.892423 3.511956 22 H 3.280501 2.117613 3.003055 3.502322 4.238520 23 H 3.275247 2.140477 3.377632 3.819420 4.151201 6 7 8 9 10 6 H 0.000000 7 H 2.503300 0.000000 8 H 4.304765 2.508012 0.000000 9 C 3.659542 3.872988 3.390081 0.000000 10 H 4.398404 4.824215 4.065154 1.095524 0.000000 11 C 2.559135 3.387248 3.878521 1.410962 2.243870 12 H 2.482934 4.057809 4.826709 2.235461 2.707220 13 C 4.465104 3.931350 3.115384 1.489974 2.247598 14 C 2.986372 3.132318 3.934130 2.331174 3.351336 15 O 3.144633 3.358039 4.724566 3.539735 4.540680 16 O 5.597770 4.716141 3.324401 2.503974 2.930181 17 O 4.152867 3.538872 3.516533 2.356746 3.332851 18 C 3.504984 3.977016 3.472885 2.725936 2.662632 19 H 4.198831 4.482990 3.821410 3.798592 3.670259 20 H 4.179015 4.929050 4.305576 2.720440 2.226093 21 C 2.202892 3.470643 3.989162 3.072508 3.324765 22 H 2.584182 3.841301 4.537531 4.177951 4.396969 23 H 2.490101 4.298247 4.916410 3.197792 3.278439 11 12 13 14 15 11 C 0.000000 12 H 1.092035 0.000000 13 C 2.329085 3.346336 0.000000 14 C 1.488676 2.248176 2.276055 0.000000 15 O 2.503200 2.933472 3.402806 1.220330 0.000000 16 O 3.537852 4.536150 1.220549 3.403016 4.433258 17 O 2.363166 3.342990 1.395356 1.418225 2.245435 18 C 3.106277 3.357645 3.900905 4.336830 5.320448 19 H 4.201846 4.423859 4.857500 5.368329 6.304991 20 H 3.279092 3.364114 4.041036 4.662210 5.718954 21 C 2.714625 2.647347 4.307693 3.902275 4.631952 22 H 3.782729 3.634054 5.355854 4.860909 5.453185 23 H 2.670611 2.178097 4.590050 4.009635 4.700797 16 17 18 19 20 16 O 0.000000 17 O 2.217606 0.000000 18 C 4.614793 4.697832 0.000000 19 H 5.436349 5.680113 1.125926 0.000000 20 H 4.708336 4.991022 1.123745 1.801678 0.000000 21 C 5.284127 4.690516 1.520201 2.167178 2.178219 22 H 6.289882 5.686915 2.169465 2.259329 2.889528 23 H 5.640230 4.947578 2.173787 2.907832 2.284713 21 22 23 21 C 0.000000 22 H 1.125732 0.000000 23 H 1.123181 1.799635 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.318231 1.355202 0.290895 2 6 0 1.310956 -1.360132 0.301790 3 6 0 0.872256 -0.696453 1.443035 4 6 0 0.873088 0.700771 1.439448 5 1 0 1.168173 2.441177 0.177428 6 1 0 1.154031 -2.446933 0.204074 7 1 0 0.389016 -1.247899 2.264070 8 1 0 0.388360 1.260093 2.254123 9 6 0 -0.272497 0.692153 -1.022058 10 1 0 0.147685 1.335136 -1.803206 11 6 0 -0.289306 -0.718674 -1.012094 12 1 0 0.124466 -1.371911 -1.783207 13 6 0 -1.463652 1.141983 -0.248220 14 6 0 -1.491444 -1.133881 -0.238386 15 8 0 -1.978991 -2.205127 0.084004 16 8 0 -1.922350 2.227743 0.068737 17 8 0 -2.180283 0.028650 0.192177 18 6 0 2.407100 0.744338 -0.524296 19 1 0 3.391432 1.092817 -0.103153 20 1 0 2.353367 1.139246 -1.574992 21 6 0 2.382845 -0.775616 -0.537172 22 1 0 3.368709 -1.165713 -0.158794 23 1 0 2.282300 -1.144287 -1.593347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582160 0.8524136 0.6483767 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 468.2529586866 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.012203 -0.001638 -0.007822 Ang= 1.67 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) = -0.510197976134E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 -0.002323380 -0.001176689 0.002255563 2 6 -0.006102080 -0.003226059 0.000140655 3 6 -0.001710788 0.000801899 0.000041070 4 6 0.001948142 0.000770569 -0.001765501 5 1 -0.000123764 -0.000134632 0.000279813 6 1 -0.000310306 -0.000299090 0.000304786 7 1 0.000022977 -0.000086909 -0.000047149 8 1 0.000075594 -0.000165625 -0.000091785 9 6 0.000481390 -0.001638470 -0.000266758 10 1 -0.001246975 -0.000975746 0.001438456 11 6 0.000776472 0.003479754 -0.002761346 12 1 0.000187009 -0.000575083 0.000162659 13 6 0.005008170 0.005410581 -0.000760749 14 6 -0.001708441 0.002649278 -0.001038700 15 8 0.000639314 0.001807666 -0.001734663 16 8 0.001151713 0.003339486 -0.002602405 17 8 -0.005503604 -0.012414590 0.007189066 18 6 0.001828851 0.002103445 -0.002683176 19 1 -0.000463829 0.000368647 -0.000249180 20 1 0.000266039 -0.000219668 0.000919025 21 6 0.006254787 -0.000022675 0.000352005 22 1 -0.000045317 0.000324674 0.000416867 23 1 0.000898025 -0.000120764 0.000501446 ------------------------------------------------------------------- Cartesian Forces: Max 0.012414590 RMS 0.002649236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010191887 RMS 0.001538355 Search for a saddle point. Step number 31 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 23 24 25 26 27 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26869 -0.00020 0.00222 0.00660 0.01125 Eigenvalues --- 0.01196 0.01411 0.01871 0.01957 0.02101 Eigenvalues --- 0.02251 0.02647 0.03102 0.03387 0.03566 Eigenvalues --- 0.03961 0.04455 0.04703 0.04894 0.05407 Eigenvalues --- 0.06410 0.06767 0.07820 0.08968 0.09107 Eigenvalues --- 0.09705 0.10001 0.11021 0.11413 0.11566 Eigenvalues --- 0.12197 0.15141 0.15597 0.16457 0.17302 Eigenvalues --- 0.19628 0.20706 0.22430 0.26155 0.27491 Eigenvalues --- 0.29501 0.31769 0.32596 0.33177 0.35047 Eigenvalues --- 0.35721 0.36292 0.36638 0.38021 0.39829 Eigenvalues --- 0.40737 0.40938 0.41659 0.42696 0.46508 Eigenvalues --- 0.49201 0.50094 0.55806 0.59535 0.69228 Eigenvalues --- 0.95907 0.97724 1.26480 Eigenvectors required to have negative eigenvalues: A41 R11 R13 R1 R4 1 0.26834 -0.25933 0.23671 -0.22919 -0.22587 A34 A16 R7 R16 A20 1 0.22021 0.19889 0.19753 0.19519 0.19005 RFO step: Lambda0=7.299605413D-06 Lambda=-9.90839114D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.03362944 RMS(Int)= 0.00452451 Iteration 2 RMS(Cart)= 0.00669736 RMS(Int)= 0.00024963 Iteration 3 RMS(Cart)= 0.00000909 RMS(Int)= 0.00024956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63588 -0.00152 0.00000 -0.00604 -0.00596 2.62993 R2 2.08276 -0.00030 0.00000 -0.00047 -0.00047 2.08229 R3 2.81774 0.00028 0.00000 -0.00369 -0.00378 2.81396 R4 2.62894 0.00130 0.00000 -0.00035 -0.00027 2.62867 R5 2.08326 0.00044 0.00000 -0.00050 -0.00050 2.08275 R6 2.79939 0.00735 0.00000 0.01362 0.01357 2.81296 R7 2.64038 0.00077 0.00000 0.00344 0.00361 2.64399 R8 2.08017 -0.00002 0.00000 0.00001 0.00001 2.08018 R9 2.07999 -0.00014 0.00000 0.00018 0.00018 2.08016 R10 2.07024 -0.00187 0.00000 -0.00262 -0.00286 2.06738 R11 2.66633 -0.00222 0.00000 -0.00811 -0.00840 2.65793 R12 2.81564 0.00029 0.00000 -0.00297 -0.00297 2.81267 R13 4.20671 -0.00012 0.00000 -0.25170 -0.25143 3.95528 R14 2.06365 0.00137 0.00000 0.00344 0.00327 2.06691 R15 2.81319 0.00025 0.00000 0.00398 0.00403 2.81722 R16 4.11601 0.00011 0.00000 0.11492 0.11473 4.23073 R17 2.30650 0.00379 0.00000 0.00068 0.00068 2.30718 R18 2.63684 0.01019 0.00000 0.04210 0.04202 2.67886 R19 2.30609 -0.00219 0.00000 0.00006 0.00006 2.30615 R20 2.68006 -0.00588 0.00000 -0.02663 -0.02666 2.65340 R21 2.12769 -0.00007 0.00000 -0.00298 -0.00298 2.12471 R22 2.12357 -0.00054 0.00000 0.00318 0.00348 2.12705 R23 2.87276 0.00160 0.00000 0.00322 0.00340 2.87616 R24 2.12733 0.00042 0.00000 -0.00023 -0.00023 2.12709 R25 2.12250 -0.00007 0.00000 0.00039 0.00033 2.12284 A1 2.09857 -0.00091 0.00000 -0.00142 -0.00162 2.09695 A2 2.08405 0.00195 0.00000 0.01662 0.01603 2.10008 A3 2.03399 -0.00098 0.00000 -0.00078 -0.00082 2.03317 A4 2.09224 0.00022 0.00000 0.00331 0.00346 2.09570 A5 2.09964 -0.00078 0.00000 -0.00818 -0.00861 2.09103 A6 2.02839 0.00067 0.00000 0.00300 0.00325 2.03164 A7 2.06550 -0.00058 0.00000 -0.00028 -0.00028 2.06522 A8 2.10751 0.00012 0.00000 0.00068 0.00069 2.10821 A9 2.09802 0.00042 0.00000 -0.00039 -0.00037 2.09765 A10 2.06176 0.00094 0.00000 0.00387 0.00383 2.06559 A11 2.10783 -0.00039 0.00000 -0.00299 -0.00306 2.10477 A12 2.10133 -0.00053 0.00000 -0.00355 -0.00355 2.09779 A13 2.20989 -0.00066 0.00000 -0.00079 -0.00120 2.20868 A14 2.09411 0.00020 0.00000 -0.00060 -0.00014 2.09398 A15 1.86365 0.00052 0.00000 0.00775 0.00764 1.87129 A16 1.82894 -0.00029 0.00000 0.01646 0.01640 1.84534 A17 2.20015 0.00002 0.00000 -0.00724 -0.00749 2.19267 A18 1.86730 0.00113 0.00000 -0.00128 -0.00137 1.86593 A19 2.10148 -0.00102 0.00000 -0.00789 -0.00823 2.09325 A20 1.82483 0.00040 0.00000 -0.01782 -0.01780 1.80703 A21 2.35164 -0.00115 0.00000 0.00114 0.00122 2.35285 A22 1.91093 -0.00251 0.00000 -0.01370 -0.01404 1.89690 A23 2.02061 0.00366 0.00000 0.01252 0.01259 2.03320 A24 2.35288 0.00066 0.00000 -0.00273 -0.00263 2.35025 A25 1.89798 0.00153 0.00000 0.00779 0.00757 1.90555 A26 2.03232 -0.00219 0.00000 -0.00506 -0.00496 2.02737 A27 1.88469 -0.00067 0.00000 -0.00163 -0.00210 1.88259 A28 1.88297 0.00002 0.00000 0.02238 0.02266 1.90563 A29 1.90952 0.00085 0.00000 -0.01361 -0.01384 1.89569 A30 1.98514 -0.00083 0.00000 -0.00237 -0.00315 1.98200 A31 1.85747 0.00006 0.00000 -0.00200 -0.00207 1.85540 A32 1.90347 0.00019 0.00000 0.00960 0.00937 1.91284 A33 1.92057 -0.00024 0.00000 -0.01311 -0.01260 1.90797 A34 1.74584 -0.00160 0.00000 0.07320 0.07383 1.81967 A35 1.98369 -0.00039 0.00000 0.00432 0.00375 1.98744 A36 1.88240 0.00011 0.00000 -0.00029 -0.00011 1.88229 A37 1.91587 0.00010 0.00000 0.00023 0.00041 1.91628 A38 1.90673 -0.00005 0.00000 0.00889 0.00887 1.91560 A39 1.91514 -0.00001 0.00000 -0.00920 -0.00883 1.90630 A40 1.85534 0.00028 0.00000 -0.00424 -0.00443 1.85091 A41 1.77721 -0.00279 0.00000 -0.03216 -0.03189 1.74533 D1 2.95085 -0.00026 0.00000 -0.02557 -0.02531 2.92554 D2 -0.02378 -0.00031 0.00000 -0.00727 -0.00717 -0.03095 D3 -0.58773 -0.00029 0.00000 0.01541 0.01578 -0.57195 D4 2.72083 -0.00035 0.00000 0.03371 0.03392 2.75475 D5 -1.52907 0.00015 0.00000 -0.09029 -0.09028 -1.61935 D6 2.74025 -0.00038 0.00000 -0.09294 -0.09268 2.64756 D7 0.58486 -0.00013 0.00000 -0.06379 -0.06399 0.52087 D8 1.22989 0.00010 0.00000 -0.05113 -0.05101 1.17889 D9 -0.78398 -0.00043 0.00000 -0.05378 -0.05341 -0.83739 D10 -2.93937 -0.00017 0.00000 -0.02463 -0.02471 -2.96408 D11 -2.95011 0.00002 0.00000 -0.01087 -0.01111 -2.96122 D12 0.02491 -0.00020 0.00000 -0.01082 -0.01085 0.01406 D13 0.57907 -0.00043 0.00000 -0.00602 -0.00625 0.57282 D14 -2.72910 -0.00065 0.00000 -0.00597 -0.00599 -2.73509 D15 -0.53246 0.00045 0.00000 -0.04228 -0.04223 -0.57469 D16 1.58426 0.00022 0.00000 -0.02845 -0.02859 1.55567 D17 -2.68455 0.00067 0.00000 -0.03352 -0.03369 -2.71824 D18 2.98309 0.00010 0.00000 -0.03778 -0.03771 2.94538 D19 -1.18337 -0.00013 0.00000 -0.02395 -0.02407 -1.20744 D20 0.83101 0.00032 0.00000 -0.02902 -0.02917 0.80183 D21 -0.00315 -0.00062 0.00000 0.01427 0.01439 0.01124 D22 2.97212 -0.00055 0.00000 -0.00390 -0.00363 2.96849 D23 -2.97910 -0.00037 0.00000 0.01412 0.01402 -2.96508 D24 -0.00383 -0.00031 0.00000 -0.00406 -0.00400 -0.00783 D25 -1.27101 -0.00070 0.00000 0.00762 0.00725 -1.26377 D26 2.43666 -0.00103 0.00000 -0.00912 -0.00955 2.42711 D27 0.00951 -0.00038 0.00000 -0.03413 -0.03427 -0.02477 D28 -2.63106 -0.00039 0.00000 0.00108 0.00105 -2.63001 D29 2.64450 -0.00012 0.00000 -0.02100 -0.02088 2.62362 D30 0.00393 -0.00012 0.00000 0.01421 0.01444 0.01837 D31 -0.48409 0.00039 0.00000 -0.04967 -0.04966 -0.53374 D32 2.65980 0.00022 0.00000 -0.02731 -0.02707 2.63274 D33 3.12384 0.00045 0.00000 -0.06146 -0.06141 3.06243 D34 -0.01545 0.00029 0.00000 -0.03909 -0.03882 -0.05427 D35 -0.33533 0.00170 0.00000 -0.01986 -0.02004 -0.35537 D36 1.22717 0.00099 0.00000 0.00573 0.00521 1.23239 D37 -2.47612 0.00159 0.00000 -0.03206 -0.03251 -2.50863 D38 -3.13271 -0.00019 0.00000 0.02195 0.02196 -3.11074 D39 0.00854 0.00002 0.00000 0.01488 0.01519 0.02373 D40 0.47590 -0.00051 0.00000 0.05468 0.05477 0.53067 D41 -2.66604 -0.00030 0.00000 0.04762 0.04800 -2.61804 D42 0.38521 0.00046 0.00000 -0.00544 -0.00587 0.37934 D43 0.02080 -0.00028 0.00000 0.04836 0.04816 0.06896 D44 -3.11898 -0.00041 0.00000 0.06600 0.06608 -3.05290 D45 -0.01823 0.00017 0.00000 -0.03940 -0.03949 -0.05772 D46 3.12308 0.00034 0.00000 -0.04500 -0.04486 3.07822 D47 -0.60968 0.00146 0.00000 0.02114 0.02177 -0.58791 D48 -2.63980 0.00097 0.00000 0.00280 0.00330 -2.63650 D49 1.58336 0.00083 0.00000 -0.00055 -0.00002 1.58334 D50 -0.03588 0.00027 0.00000 0.07350 0.07350 0.03762 D51 -2.13895 0.00042 0.00000 0.06467 0.06470 -2.07425 D52 2.11661 0.00011 0.00000 0.06990 0.07001 2.18662 D53 2.06655 -0.00012 0.00000 0.10735 0.10731 2.17386 D54 -0.03652 0.00003 0.00000 0.09851 0.09851 0.06199 D55 -2.06414 -0.00028 0.00000 0.10375 0.10382 -1.96032 D56 -2.18524 -0.00007 0.00000 0.10306 0.10302 -2.08222 D57 1.99487 0.00008 0.00000 0.09423 0.09422 2.08909 D58 -0.03276 -0.00023 0.00000 0.09946 0.09953 0.06677 D59 0.56476 0.00001 0.00000 0.00408 0.00359 0.56835 D60 -1.62710 0.00044 0.00000 0.00486 0.00469 -1.62241 D61 2.59626 0.00034 0.00000 0.00153 0.00125 2.59751 Item Value Threshold Converged? Maximum Force 0.010192 0.000015 NO RMS Force 0.001538 0.000010 NO Maximum Displacement 0.149699 0.000060 NO RMS Displacement 0.035723 0.000040 NO Predicted change in Energy=-5.037829D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.834916 6.366823 -1.594957 2 6 0 -4.363604 4.044088 -0.281823 3 6 0 -5.373957 4.995946 -0.371968 4 6 0 -5.099949 6.193648 -1.041313 5 1 0 -3.646481 7.195631 -2.296207 6 1 0 -4.591432 3.029778 0.084226 7 1 0 -6.404230 4.754585 -0.068640 8 1 0 -5.914425 6.896581 -1.274160 9 6 0 -3.968803 4.753651 -3.057023 10 1 0 -2.983502 5.050022 -3.428785 11 6 0 -4.282827 3.566839 -2.370613 12 1 0 -3.580058 2.763037 -2.133253 13 6 0 -5.196570 5.181672 -3.781401 14 6 0 -5.702461 3.243377 -2.690802 15 8 0 -6.478613 2.363656 -2.354696 16 8 0 -5.503162 6.151596 -4.456576 17 8 0 -6.206737 4.208237 -3.577533 18 6 0 -2.639770 5.763872 -0.942699 19 1 0 -2.182187 6.515504 -0.242823 20 1 0 -1.865770 5.555807 -1.733002 21 6 0 -2.943433 4.479398 -0.184807 22 1 0 -2.697472 4.613662 0.905363 23 1 0 -2.268713 3.662003 -0.557026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.720097 0.000000 3 C 2.396592 1.391033 0.000000 4 C 1.391697 2.395754 1.399140 0.000000 5 H 1.101899 3.808442 3.394920 2.165941 0.000000 6 H 3.811541 1.102145 2.164781 3.396396 4.890167 7 H 3.395634 2.171269 1.100785 2.172129 4.304177 8 H 2.169772 3.395069 2.172203 1.100774 2.505510 9 C 2.181258 2.891553 3.040178 2.723264 2.577983 10 H 2.412840 3.580496 3.880892 3.389284 2.515136 11 C 2.939758 2.144139 2.688400 3.055299 3.684916 12 H 3.652669 2.383868 3.362452 3.907876 4.436086 13 C 2.835352 3.772927 3.419092 2.922587 2.943571 14 C 3.800594 2.869992 2.925133 3.433356 4.472479 15 O 4.857127 3.404984 3.475690 4.277210 5.601105 16 O 3.319372 4.813392 4.246909 3.439239 3.033886 17 O 3.770363 3.779654 3.404358 3.405766 4.137780 18 C 1.489082 2.523097 2.896761 2.499383 2.212552 19 H 2.140534 3.296664 3.537390 3.042123 2.612110 20 H 2.134089 3.260427 3.804370 3.368261 2.485388 21 C 2.519055 1.488554 2.491846 2.884929 3.511440 22 H 3.258673 2.123634 2.990198 3.472434 4.221046 23 H 3.293380 2.147160 3.384700 3.828794 4.172472 6 7 8 9 10 6 H 0.000000 7 H 2.506904 0.000000 8 H 4.306703 2.506259 0.000000 9 C 3.636874 3.855093 3.399440 0.000000 10 H 4.359824 4.804085 4.079522 1.094011 0.000000 11 C 2.531779 3.348160 3.866718 1.406518 2.237812 12 H 2.451783 4.025524 4.824261 2.228681 2.695289 13 C 4.465413 3.927524 3.121296 1.488401 2.244848 14 C 2.996797 3.106761 3.923991 2.328221 3.346837 15 O 3.154918 3.308795 4.693961 3.536168 4.537183 16 O 5.585327 4.692285 3.294224 2.503449 2.935729 17 O 4.172105 3.556660 3.552206 2.361515 3.334662 18 C 3.512667 3.994221 3.480842 2.693927 2.609283 19 H 4.249907 4.577863 3.890819 3.770390 3.597234 20 H 4.136710 4.899967 4.289500 2.611367 2.093042 21 C 2.211261 3.473664 3.981991 3.062062 3.294026 22 H 2.601930 3.835179 4.506753 4.163698 4.365439 23 H 2.491172 4.305202 4.926256 3.214341 3.268718 11 12 13 14 15 11 C 0.000000 12 H 1.093764 0.000000 13 C 2.330866 3.343546 0.000000 14 C 1.490808 2.246370 2.280859 0.000000 15 O 2.503873 2.934307 3.408861 1.220364 0.000000 16 O 3.538563 4.536352 1.220906 3.408140 4.440484 17 O 2.359975 3.327761 1.417594 1.404116 2.229737 18 C 3.092819 3.362525 3.864507 4.334609 5.319015 19 H 4.199381 4.428180 4.836026 5.393676 6.336964 20 H 3.194481 3.301296 3.928123 4.580929 5.643992 21 C 2.721118 2.673505 4.301779 3.926830 4.656423 22 H 3.786979 3.665646 5.341712 4.882627 5.476088 23 H 2.711975 2.238807 4.612845 4.064342 4.758212 16 17 18 19 20 16 O 0.000000 17 O 2.245969 0.000000 18 C 4.549360 4.699533 0.000000 19 H 5.377454 5.713210 1.124348 0.000000 20 H 4.582951 4.905327 1.125586 1.800491 0.000000 21 C 5.253234 4.715217 1.522001 2.174532 2.171847 22 H 6.243999 5.707510 2.177532 2.280537 2.922385 23 H 5.645018 4.992982 2.168936 2.872051 2.265343 21 22 23 21 C 0.000000 22 H 1.125609 0.000000 23 H 1.123357 1.796684 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334413 1.338266 0.321270 2 6 0 1.291830 -1.381271 0.286126 3 6 0 0.851440 -0.729113 1.433174 4 6 0 0.879867 0.669582 1.453997 5 1 0 1.182109 2.425046 0.221806 6 1 0 1.126013 -2.464508 0.168543 7 1 0 0.346991 -1.284520 2.238644 8 1 0 0.391603 1.221120 2.271987 9 6 0 -0.254372 0.682634 -1.021786 10 1 0 0.187683 1.309968 -1.801466 11 6 0 -0.292912 -0.723179 -0.999503 12 1 0 0.099313 -1.383770 -1.778027 13 6 0 -1.435950 1.167917 -0.257776 14 6 0 -1.516358 -1.111465 -0.241265 15 8 0 -2.014578 -2.172587 0.097977 16 8 0 -1.844654 2.264637 0.089756 17 8 0 -2.204315 0.048462 0.149666 18 6 0 2.394358 0.735132 -0.533196 19 1 0 3.399280 1.107991 -0.193689 20 1 0 2.259683 1.105228 -1.587632 21 6 0 2.386447 -0.786842 -0.528896 22 1 0 3.364535 -1.171268 -0.125715 23 1 0 2.318597 -1.159348 -1.586518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2565603 0.8555364 0.6495416 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 468.3915641079 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.002245 0.000701 0.006925 Ang= -0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504994815923E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001180374 -0.000733509 0.001728896 2 6 -0.000977480 -0.000985821 0.000007127 3 6 -0.001456467 0.002803522 0.000298423 4 6 0.000009427 -0.001250731 -0.001146848 5 1 0.000036274 0.000396345 0.000320795 6 1 -0.000037509 -0.000032030 0.000894063 7 1 0.000063724 0.000035667 0.000074456 8 1 0.000028920 0.000168082 0.000426313 9 6 -0.001057770 0.002311525 -0.003774761 10 1 -0.000756407 -0.000420592 0.000398000 11 6 0.001928930 -0.001815441 -0.002170061 12 1 0.000074883 -0.000100665 0.000684246 13 6 -0.003371915 -0.002045217 0.001213994 14 6 0.000051800 0.000015820 0.001962144 15 8 -0.000027158 -0.001817243 -0.000193541 16 8 0.000004338 -0.003630431 -0.000145091 17 8 0.002357212 0.007848374 -0.001274301 18 6 0.002026159 -0.001265649 -0.002237480 19 1 -0.001712036 0.000556929 0.000272762 20 1 0.001643009 0.000851183 0.002080103 21 6 0.002871072 -0.001471433 0.000239160 22 1 -0.000636827 0.001077891 -0.000002212 23 1 0.000118196 -0.000496575 0.000343814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007848374 RMS 0.001682390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005768877 RMS 0.000979904 Search for a saddle point. Step number 32 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 24 25 26 27 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26804 0.00106 0.00326 0.00891 0.01128 Eigenvalues --- 0.01238 0.01416 0.01880 0.01969 0.02100 Eigenvalues --- 0.02257 0.02649 0.03152 0.03438 0.03575 Eigenvalues --- 0.03954 0.04586 0.04710 0.04959 0.05424 Eigenvalues --- 0.06441 0.06774 0.07849 0.08936 0.09130 Eigenvalues --- 0.09682 0.09976 0.11021 0.11412 0.11569 Eigenvalues --- 0.12172 0.15180 0.15544 0.16463 0.17279 Eigenvalues --- 0.19599 0.20730 0.22463 0.26187 0.27491 Eigenvalues --- 0.29448 0.31749 0.32607 0.33126 0.35053 Eigenvalues --- 0.35726 0.36298 0.36677 0.38094 0.39804 Eigenvalues --- 0.40741 0.40927 0.41653 0.42685 0.46459 Eigenvalues --- 0.49206 0.50074 0.55819 0.59554 0.69238 Eigenvalues --- 0.95950 0.97816 1.26212 Eigenvectors required to have negative eigenvalues: A41 R11 R13 R1 R4 1 0.26865 -0.26007 0.23346 -0.22886 -0.22544 A34 A16 R7 R16 A20 1 0.22434 0.20257 0.19766 0.19423 0.19022 RFO step: Lambda0=4.346100368D-09 Lambda=-1.77916910D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03369828 RMS(Int)= 0.00247540 Iteration 2 RMS(Cart)= 0.00395838 RMS(Int)= 0.00017131 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00017128 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62993 -0.00038 0.00000 0.00255 0.00259 2.63252 R2 2.08229 0.00010 0.00000 0.00068 0.00068 2.08296 R3 2.81396 0.00042 0.00000 0.00277 0.00281 2.81677 R4 2.62867 0.00182 0.00000 0.00349 0.00344 2.63211 R5 2.08275 0.00033 0.00000 0.00045 0.00045 2.08320 R6 2.81296 0.00212 0.00000 0.00332 0.00328 2.81624 R7 2.64399 -0.00138 0.00000 -0.00338 -0.00339 2.64060 R8 2.08018 -0.00005 0.00000 -0.00028 -0.00028 2.07990 R9 2.08016 0.00000 0.00000 -0.00027 -0.00027 2.07989 R10 2.06738 -0.00073 0.00000 -0.00143 -0.00150 2.06589 R11 2.65793 0.00139 0.00000 0.00381 0.00396 2.66190 R12 2.81267 -0.00006 0.00000 0.00097 0.00094 2.81361 R13 3.95528 0.00218 0.00000 0.22704 0.22705 4.18233 R14 2.06691 0.00075 0.00000 -0.00082 -0.00075 2.06616 R15 2.81722 0.00015 0.00000 -0.00292 -0.00279 2.81443 R16 4.23073 0.00062 0.00000 -0.01353 -0.01354 4.21719 R17 2.30718 -0.00280 0.00000 -0.00054 -0.00054 2.30663 R18 2.67886 -0.00577 0.00000 -0.01018 -0.01036 2.66850 R19 2.30615 0.00127 0.00000 0.00041 0.00041 2.30657 R20 2.65340 0.00249 0.00000 0.00591 0.00583 2.65922 R21 2.12471 -0.00015 0.00000 0.00316 0.00316 2.12787 R22 2.12705 0.00029 0.00000 -0.00498 -0.00489 2.12216 R23 2.87616 0.00050 0.00000 0.00150 0.00151 2.87767 R24 2.12709 -0.00001 0.00000 0.00070 0.00070 2.12779 R25 2.12284 0.00053 0.00000 -0.00134 -0.00143 2.12141 A1 2.09695 -0.00065 0.00000 -0.00246 -0.00273 2.09423 A2 2.10008 0.00103 0.00000 -0.00568 -0.00579 2.09429 A3 2.03317 -0.00048 0.00000 -0.00340 -0.00367 2.02950 A4 2.09570 0.00000 0.00000 -0.00185 -0.00181 2.09389 A5 2.09103 -0.00003 0.00000 0.00100 0.00091 2.09194 A6 2.03164 -0.00010 0.00000 -0.00168 -0.00166 2.02998 A7 2.06522 -0.00041 0.00000 -0.00160 -0.00167 2.06355 A8 2.10821 0.00015 0.00000 -0.00088 -0.00085 2.10736 A9 2.09765 0.00025 0.00000 0.00207 0.00210 2.09975 A10 2.06559 0.00047 0.00000 -0.00173 -0.00173 2.06386 A11 2.10477 -0.00005 0.00000 0.00184 0.00179 2.10656 A12 2.09779 -0.00029 0.00000 0.00233 0.00228 2.10006 A13 2.20868 -0.00123 0.00000 -0.00789 -0.00765 2.20104 A14 2.09398 0.00150 0.00000 0.00891 0.00897 2.10294 A15 1.87129 -0.00023 0.00000 -0.00273 -0.00301 1.86828 A16 1.84534 0.00001 0.00000 -0.02107 -0.02107 1.82426 A17 2.19267 0.00092 0.00000 0.00734 0.00746 2.20012 A18 1.86593 -0.00101 0.00000 0.00190 0.00146 1.86739 A19 2.09325 0.00047 0.00000 0.00974 0.00935 2.10260 A20 1.80703 0.00078 0.00000 0.01946 0.01948 1.82652 A21 2.35285 0.00094 0.00000 -0.00087 -0.00073 2.35213 A22 1.89690 0.00135 0.00000 0.00482 0.00415 1.90105 A23 2.03320 -0.00228 0.00000 -0.00336 -0.00321 2.02999 A24 2.35025 -0.00044 0.00000 0.00121 0.00133 2.35158 A25 1.90555 -0.00053 0.00000 -0.00145 -0.00178 1.90377 A26 2.02737 0.00097 0.00000 0.00032 0.00045 2.02781 A27 1.88259 0.00047 0.00000 0.00258 0.00170 1.88428 A28 1.90563 -0.00078 0.00000 -0.02644 -0.02654 1.87909 A29 1.89569 0.00097 0.00000 0.02251 0.02250 1.91819 A30 1.98200 -0.00056 0.00000 0.00111 0.00086 1.98286 A31 1.85540 -0.00001 0.00000 0.00002 0.00022 1.85562 A32 1.91284 0.00006 0.00000 -0.00853 -0.00868 1.90416 A33 1.90797 0.00035 0.00000 0.01155 0.01116 1.91913 A34 1.81967 0.00145 0.00000 -0.06494 -0.06457 1.75510 A35 1.98744 -0.00025 0.00000 -0.00543 -0.00537 1.98207 A36 1.88229 -0.00073 0.00000 -0.00421 -0.00435 1.87794 A37 1.91628 0.00085 0.00000 0.00589 0.00596 1.92224 A38 1.91560 -0.00015 0.00000 -0.01047 -0.01053 1.90508 A39 1.90630 -0.00016 0.00000 0.00922 0.00899 1.91529 A40 1.85091 0.00048 0.00000 0.00553 0.00567 1.85658 A41 1.74533 0.00078 0.00000 -0.00315 -0.00346 1.74187 D1 2.92554 0.00071 0.00000 0.02593 0.02590 2.95144 D2 -0.03095 -0.00004 0.00000 0.01084 0.01083 -0.02012 D3 -0.57195 0.00028 0.00000 -0.01213 -0.01214 -0.58409 D4 2.75475 -0.00047 0.00000 -0.02722 -0.02721 2.72754 D5 -1.61935 0.00076 0.00000 0.05842 0.05825 -1.56110 D6 2.64756 0.00066 0.00000 0.06036 0.06042 2.70799 D7 0.52087 -0.00013 0.00000 0.02858 0.02863 0.54950 D8 1.17889 0.00030 0.00000 0.02191 0.02178 1.20067 D9 -0.83739 0.00020 0.00000 0.02385 0.02395 -0.81344 D10 -2.96408 -0.00058 0.00000 -0.00793 -0.00784 -2.97192 D11 -2.96122 -0.00032 0.00000 0.00674 0.00677 -2.95444 D12 0.01406 -0.00034 0.00000 0.00417 0.00419 0.01826 D13 0.57282 0.00007 0.00000 0.01443 0.01446 0.58728 D14 -2.73509 0.00005 0.00000 0.01186 0.01188 -2.72321 D15 -0.57469 0.00032 0.00000 0.00383 0.00376 -0.57092 D16 1.55567 -0.00057 0.00000 -0.01614 -0.01613 1.53954 D17 -2.71824 0.00005 0.00000 -0.00881 -0.00867 -2.72690 D18 2.94538 0.00068 0.00000 0.01131 0.01124 2.95662 D19 -1.20744 -0.00021 0.00000 -0.00866 -0.00865 -1.21609 D20 0.80183 0.00041 0.00000 -0.00133 -0.00119 0.80064 D21 0.01124 -0.00062 0.00000 -0.00828 -0.00826 0.00297 D22 2.96849 0.00015 0.00000 0.00670 0.00670 2.97519 D23 -2.96508 -0.00060 0.00000 -0.00544 -0.00541 -2.97049 D24 -0.00783 0.00017 0.00000 0.00953 0.00955 0.00172 D25 -1.26377 0.00082 0.00000 0.01263 0.01264 -1.25113 D26 2.42711 0.00072 0.00000 0.01704 0.01709 2.44420 D27 -0.02477 -0.00042 0.00000 0.02413 0.02411 -0.00066 D28 -2.63001 -0.00116 0.00000 -0.01396 -0.01394 -2.64395 D29 2.62362 0.00018 0.00000 0.02348 0.02353 2.64714 D30 0.01837 -0.00057 0.00000 -0.01461 -0.01452 0.00385 D31 -0.53374 0.00090 0.00000 0.07741 0.07746 -0.45628 D32 2.63274 0.00046 0.00000 0.04622 0.04634 2.67908 D33 3.06243 0.00122 0.00000 0.08338 0.08334 -3.13741 D34 -0.05427 0.00079 0.00000 0.05218 0.05222 -0.00206 D35 -0.35537 0.00108 0.00000 -0.00604 -0.00583 -0.36120 D36 1.23239 0.00040 0.00000 0.03210 0.03190 1.26429 D37 -2.50863 0.00086 0.00000 0.07244 0.07237 -2.43626 D38 -3.11074 -0.00024 0.00000 -0.04298 -0.04290 3.12954 D39 0.02373 0.00000 0.00000 -0.02832 -0.02818 -0.00446 D40 0.53067 -0.00114 0.00000 -0.07778 -0.07788 0.45279 D41 -2.61804 -0.00090 0.00000 -0.06312 -0.06316 -2.68120 D42 0.37934 0.00092 0.00000 -0.03480 -0.03548 0.34386 D43 0.06896 -0.00077 0.00000 -0.06965 -0.06970 -0.00074 D44 -3.05290 -0.00116 0.00000 -0.09439 -0.09437 3.13591 D45 -0.05772 0.00047 0.00000 0.06094 0.06088 0.00315 D46 3.07822 0.00066 0.00000 0.07256 0.07253 -3.13243 D47 -0.58791 0.00015 0.00000 0.00378 0.00360 -0.58431 D48 -2.63650 0.00057 0.00000 0.02335 0.02327 -2.61323 D49 1.58334 0.00032 0.00000 0.02740 0.02759 1.61093 D50 0.03762 -0.00005 0.00000 -0.02345 -0.02342 0.01420 D51 -2.07425 0.00117 0.00000 -0.00663 -0.00670 -2.08095 D52 2.18662 0.00077 0.00000 -0.01263 -0.01265 2.17397 D53 2.17386 -0.00140 0.00000 -0.06326 -0.06319 2.11067 D54 0.06199 -0.00018 0.00000 -0.04644 -0.04647 0.01552 D55 -1.96032 -0.00059 0.00000 -0.05244 -0.05242 -2.01275 D56 -2.08222 -0.00118 0.00000 -0.06149 -0.06155 -2.14377 D57 2.08909 0.00004 0.00000 -0.04467 -0.04483 2.04426 D58 0.06677 -0.00036 0.00000 -0.05067 -0.05078 0.01600 D59 0.56835 0.00138 0.00000 0.02515 0.02511 0.59346 D60 -1.62241 0.00122 0.00000 0.02160 0.02150 -1.60091 D61 2.59751 0.00122 0.00000 0.02615 0.02611 2.62362 Item Value Threshold Converged? Maximum Force 0.005769 0.000015 NO RMS Force 0.000980 0.000010 NO Maximum Displacement 0.157145 0.000060 NO RMS Displacement 0.034991 0.000040 NO Predicted change in Energy=-1.027129D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816085 6.347817 -1.611412 2 6 0 -4.371104 4.040693 -0.290906 3 6 0 -5.373349 5.003309 -0.385359 4 6 0 -5.087156 6.191229 -1.063235 5 1 0 -3.612375 7.183700 -2.300450 6 1 0 -4.611456 3.029693 0.077009 7 1 0 -6.405353 4.772882 -0.079958 8 1 0 -5.891160 6.906104 -1.295433 9 6 0 -3.979330 4.771327 -3.083639 10 1 0 -3.004600 5.073749 -3.475525 11 6 0 -4.262823 3.575007 -2.396146 12 1 0 -3.546722 2.783231 -2.160052 13 6 0 -5.232327 5.186165 -3.772642 14 6 0 -5.690527 3.246662 -2.664393 15 8 0 -6.439685 2.340227 -2.337349 16 8 0 -5.548738 6.119539 -4.492785 17 8 0 -6.242792 4.239812 -3.494376 18 6 0 -2.632317 5.749873 -0.931006 19 1 0 -2.235180 6.512131 -0.203569 20 1 0 -1.813029 5.569308 -1.677527 21 6 0 -2.945754 4.461862 -0.181541 22 1 0 -2.716013 4.605145 0.911397 23 1 0 -2.271197 3.639945 -0.541624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.715623 0.000000 3 C 2.394990 1.392855 0.000000 4 C 1.393069 2.394582 1.397345 0.000000 5 H 1.102257 3.806892 3.394511 2.165797 0.000000 6 H 3.807011 1.102384 2.165508 3.394371 4.889401 7 H 3.395597 2.172272 1.100636 2.171677 4.306199 8 H 2.171973 3.395619 2.171864 1.100630 2.505989 9 C 2.163198 2.913190 3.045952 2.706554 2.562730 10 H 2.399306 3.616122 3.894233 3.377120 2.490398 11 C 2.916137 2.158848 2.704917 3.049720 3.668092 12 H 3.616605 2.398859 3.378586 3.897485 4.403197 13 C 2.833035 3.765142 3.395144 2.893460 2.963399 14 C 3.773522 2.829276 2.894893 3.405618 4.466703 15 O 4.844693 3.370244 3.469776 4.275853 5.608411 16 O 3.369942 4.833654 4.260009 3.461215 3.112599 17 O 3.725339 3.715520 3.317355 3.324751 4.124443 18 C 1.490569 2.520794 2.892808 2.497701 2.211730 19 H 2.123271 3.267691 3.486788 2.995958 2.597033 20 H 2.150042 3.286811 3.829612 3.388811 2.496385 21 C 2.521673 1.490290 2.495580 2.890276 3.513199 22 H 3.257550 2.122137 2.983546 3.469460 4.215255 23 H 3.296012 2.152457 3.392127 3.835460 4.177371 6 7 8 9 10 6 H 0.000000 7 H 2.506274 0.000000 8 H 4.306716 2.508468 0.000000 9 C 3.663682 3.861048 3.377877 0.000000 10 H 4.402345 4.815133 4.054942 1.093220 0.000000 11 C 2.556444 3.374917 3.867720 1.408615 2.234817 12 H 2.489747 4.056756 4.821000 2.234432 2.696449 13 C 4.455969 3.896499 3.086877 1.488898 2.250263 14 C 2.954108 3.085390 3.912266 2.329928 3.348191 15 O 3.105947 3.318856 4.715263 3.538439 4.535129 16 O 5.595414 4.692581 3.310437 2.503280 2.932769 17 O 4.108580 3.459601 3.473918 2.361033 3.343904 18 C 3.511761 3.989309 3.477030 2.721365 2.659006 19 H 4.225256 4.520022 3.835827 3.790417 3.656042 20 H 4.166441 4.927063 4.308616 2.703106 2.213192 21 C 2.211903 3.475036 3.986288 3.096163 3.350851 22 H 2.602107 3.823892 4.499564 4.193316 4.421307 23 H 2.496383 4.311372 4.933575 3.264902 3.346856 11 12 13 14 15 11 C 0.000000 12 H 1.093366 0.000000 13 C 2.330345 3.349000 0.000000 14 C 1.489331 2.250561 2.280315 0.000000 15 O 2.503372 2.932051 3.408394 1.220583 0.000000 16 O 3.538943 4.536592 1.220619 3.408305 4.441047 17 O 2.359736 3.342281 1.412111 1.407201 2.232913 18 C 3.087916 3.338810 3.892648 4.315477 5.300900 19 H 4.188726 4.410517 4.845550 5.353351 6.295686 20 H 3.239620 3.316737 4.028387 4.626400 5.680517 21 C 2.725006 2.663357 4.318453 3.895516 4.621298 22 H 3.793896 3.666503 5.348798 4.845563 5.435986 23 H 2.722139 2.231643 4.647425 4.043839 4.721249 16 17 18 19 20 16 O 0.000000 17 O 2.238729 0.000000 18 C 4.618272 4.678320 0.000000 19 H 5.434259 5.661608 1.126020 0.000000 20 H 4.709985 4.969034 1.123000 1.799911 0.000000 21 C 5.301910 4.679171 1.522798 2.170025 2.178871 22 H 6.286725 5.655305 2.170681 2.260740 2.906461 23 H 5.701082 4.985193 2.175735 2.892237 2.285308 21 22 23 21 C 0.000000 22 H 1.125977 0.000000 23 H 1.122602 1.800207 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309484 1.357117 0.293338 2 6 0 1.296949 -1.358459 0.303017 3 6 0 0.842744 -0.693396 1.439430 4 6 0 0.850939 0.703919 1.435138 5 1 0 1.163679 2.444253 0.184495 6 1 0 1.141168 -2.445066 0.201682 7 1 0 0.342279 -1.243394 2.250871 8 1 0 0.358481 1.265011 2.243870 9 6 0 -0.274956 0.702896 -1.026120 10 1 0 0.145520 1.344896 -1.804688 11 6 0 -0.276707 -0.705714 -1.022938 12 1 0 0.141995 -1.351546 -1.799495 13 6 0 -1.463682 1.142560 -0.244812 14 6 0 -1.470193 -1.137745 -0.243807 15 8 0 -1.953143 -2.216678 0.060308 16 8 0 -1.938716 2.224346 0.061770 17 8 0 -2.159500 0.001550 0.211249 18 6 0 2.399261 0.752247 -0.524167 19 1 0 3.380090 1.124221 -0.114865 20 1 0 2.336488 1.125823 -1.581347 21 6 0 2.398820 -0.770486 -0.510084 22 1 0 3.372565 -1.136221 -0.078943 23 1 0 2.352644 -1.159348 -1.562172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570078 0.8587600 0.6512206 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 468.6374866260 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.001524 0.001934 -0.009534 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514799951414E-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 -0.000028945 -0.000546478 0.000107488 2 6 0.000256964 -0.000409038 -0.000192393 3 6 -0.000320939 0.000707235 -0.000075315 4 6 -0.000088330 -0.000191196 0.000086532 5 1 0.000014764 0.000058422 0.000026452 6 1 0.000033423 0.000011359 0.000104358 7 1 -0.000003867 -0.000003676 0.000027249 8 1 -0.000019640 0.000006090 0.000027397 9 6 0.000059056 0.000361596 -0.000169845 10 1 -0.000200887 -0.000046425 -0.000037305 11 6 0.000203338 -0.000356537 0.000011108 12 1 -0.000152248 0.000150681 -0.000016501 13 6 -0.001224775 -0.001056259 0.000318589 14 6 0.000249163 -0.000183046 0.000377018 15 8 -0.000084847 -0.000500051 0.000136579 16 8 -0.000158230 -0.000960399 0.000320238 17 8 0.001118500 0.002722112 -0.001117451 18 6 0.000373220 0.000407299 -0.000132539 19 1 -0.000276796 0.000081709 0.000031519 20 1 0.000001775 -0.000044327 0.000279237 21 6 0.000603759 -0.000104464 -0.000270168 22 1 -0.000210315 0.000097832 0.000037817 23 1 -0.000144143 -0.000202440 0.000119936 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722112 RMS 0.000495480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002311547 RMS 0.000282752 Search for a saddle point. Step number 33 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27054 -0.00076 0.00488 0.00893 0.01060 Eigenvalues --- 0.01254 0.01440 0.01847 0.01975 0.02092 Eigenvalues --- 0.02280 0.02656 0.03084 0.03421 0.03648 Eigenvalues --- 0.04001 0.04519 0.04722 0.04953 0.05442 Eigenvalues --- 0.06409 0.06702 0.07820 0.08937 0.09128 Eigenvalues --- 0.09753 0.09995 0.11019 0.11403 0.11577 Eigenvalues --- 0.12197 0.15002 0.15500 0.16442 0.17284 Eigenvalues --- 0.19571 0.20929 0.22592 0.26229 0.27609 Eigenvalues --- 0.29488 0.31810 0.32695 0.33151 0.35047 Eigenvalues --- 0.35731 0.36299 0.36727 0.38311 0.39810 Eigenvalues --- 0.40746 0.40924 0.41646 0.42717 0.46437 Eigenvalues --- 0.49135 0.50074 0.55787 0.59538 0.69193 Eigenvalues --- 0.95980 0.97864 1.24858 Eigenvectors required to have negative eigenvalues: A41 R11 R13 R1 A34 1 0.26625 -0.25886 0.22888 -0.22875 0.22821 R4 R7 A20 A16 D29 1 -0.22553 0.19745 0.19698 0.19438 0.18682 RFO step: Lambda0=1.178412784D-06 Lambda=-7.73894916D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.839 Iteration 1 RMS(Cart)= 0.04556781 RMS(Int)= 0.00269924 Iteration 2 RMS(Cart)= 0.00530408 RMS(Int)= 0.00068928 Iteration 3 RMS(Cart)= 0.00001796 RMS(Int)= 0.00068926 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00068926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63252 0.00003 0.00000 -0.00390 -0.00380 2.62871 R2 2.08296 0.00003 0.00000 0.00055 0.00055 2.08351 R3 2.81677 -0.00009 0.00000 0.00093 0.00072 2.81749 R4 2.63211 0.00049 0.00000 0.00737 0.00762 2.63974 R5 2.08320 0.00002 0.00000 0.00034 0.00034 2.08354 R6 2.81624 0.00007 0.00000 0.00601 0.00593 2.82217 R7 2.64060 -0.00039 0.00000 -0.00239 -0.00202 2.63858 R8 2.07990 0.00001 0.00000 -0.00049 -0.00049 2.07941 R9 2.07989 0.00001 0.00000 0.00063 0.00063 2.08052 R10 2.06589 -0.00017 0.00000 -0.00270 -0.00332 2.06256 R11 2.66190 0.00008 0.00000 0.00122 -0.00013 2.66176 R12 2.81361 0.00002 0.00000 -0.00196 -0.00202 2.81159 R13 4.18233 0.00018 0.00000 -0.15541 -0.15518 4.02715 R14 2.06616 -0.00010 0.00000 -0.00061 -0.00124 2.06492 R15 2.81443 -0.00002 0.00000 0.00423 0.00412 2.81855 R16 4.21719 0.00003 0.00000 0.22593 0.22590 4.44310 R17 2.30663 -0.00088 0.00000 -0.00090 -0.00090 2.30574 R18 2.66850 -0.00231 0.00000 -0.02938 -0.02913 2.63938 R19 2.30657 0.00046 0.00000 0.00003 0.00003 2.30660 R20 2.65922 0.00096 0.00000 0.01652 0.01673 2.67596 R21 2.12787 -0.00002 0.00000 -0.00119 -0.00119 2.12668 R22 2.12216 -0.00015 0.00000 -0.00050 -0.00015 2.12201 R23 2.87767 0.00010 0.00000 0.00271 0.00341 2.88108 R24 2.12779 0.00001 0.00000 0.00066 0.00066 2.12845 R25 2.12141 -0.00008 0.00000 -0.00247 -0.00208 2.11933 A1 2.09423 -0.00011 0.00000 -0.00434 -0.00415 2.09008 A2 2.09429 0.00021 0.00000 0.02047 0.01937 2.11366 A3 2.02950 -0.00012 0.00000 -0.00615 -0.00566 2.02384 A4 2.09389 0.00002 0.00000 -0.00188 -0.00206 2.09183 A5 2.09194 -0.00001 0.00000 -0.01372 -0.01502 2.07691 A6 2.02998 -0.00004 0.00000 -0.00192 -0.00170 2.02828 A7 2.06355 -0.00007 0.00000 -0.00453 -0.00452 2.05903 A8 2.10736 0.00002 0.00000 0.00081 0.00080 2.10816 A9 2.09975 0.00005 0.00000 0.00374 0.00381 2.10356 A10 2.06386 0.00001 0.00000 0.00207 0.00192 2.06578 A11 2.10656 0.00003 0.00000 -0.00032 -0.00027 2.10629 A12 2.10006 -0.00003 0.00000 -0.00200 -0.00184 2.09822 A13 2.20104 0.00000 0.00000 0.00533 0.00328 2.20432 A14 2.10294 0.00009 0.00000 0.00931 0.01068 2.11362 A15 1.86828 -0.00012 0.00000 -0.00155 -0.00130 1.86698 A16 1.82426 -0.00012 0.00000 -0.00137 -0.00257 1.82170 A17 2.20012 0.00011 0.00000 0.00621 0.00441 2.20453 A18 1.86739 -0.00028 0.00000 -0.00285 -0.00246 1.86493 A19 2.10260 0.00016 0.00000 -0.00742 -0.00608 2.09652 A20 1.82652 0.00010 0.00000 -0.00336 -0.00442 1.82209 A21 2.35213 0.00028 0.00000 0.00224 0.00238 2.35450 A22 1.90105 0.00055 0.00000 0.00931 0.00900 1.91005 A23 2.02999 -0.00083 0.00000 -0.01159 -0.01146 2.01853 A24 2.35158 -0.00014 0.00000 -0.00095 -0.00076 2.35082 A25 1.90377 -0.00022 0.00000 -0.00517 -0.00554 1.89823 A26 2.02781 0.00037 0.00000 0.00610 0.00628 2.03409 A27 1.88428 0.00007 0.00000 0.00027 0.00021 1.88449 A28 1.87909 -0.00002 0.00000 -0.00046 0.00044 1.87953 A29 1.91819 0.00007 0.00000 -0.00241 -0.00284 1.91535 A30 1.98286 -0.00014 0.00000 -0.00245 -0.00434 1.97852 A31 1.85562 0.00009 0.00000 0.00790 0.00718 1.86280 A32 1.90416 0.00004 0.00000 0.00001 -0.00016 1.90399 A33 1.91913 -0.00002 0.00000 -0.00180 0.00050 1.91963 A34 1.75510 -0.00016 0.00000 0.05706 0.05756 1.81266 A35 1.98207 -0.00001 0.00000 -0.00303 -0.00491 1.97717 A36 1.87794 -0.00007 0.00000 -0.01926 -0.01860 1.85935 A37 1.92224 -0.00022 0.00000 0.01073 0.01064 1.93288 A38 1.90508 -0.00005 0.00000 -0.00285 -0.00317 1.90191 A39 1.91529 0.00028 0.00000 0.00384 0.00590 1.92120 A40 1.85658 0.00009 0.00000 0.01094 0.01026 1.86684 A41 1.74187 -0.00037 0.00000 -0.07201 -0.07090 1.67097 D1 2.95144 0.00004 0.00000 0.00112 0.00174 2.95318 D2 -0.02012 0.00000 0.00000 0.00302 0.00319 -0.01693 D3 -0.58409 -0.00004 0.00000 0.02864 0.02944 -0.55465 D4 2.72754 -0.00009 0.00000 0.03053 0.03089 2.75843 D5 -1.56110 0.00014 0.00000 -0.09165 -0.09147 -1.65257 D6 2.70799 0.00001 0.00000 -0.09949 -0.09874 2.60925 D7 0.54950 0.00009 0.00000 -0.09351 -0.09411 0.45540 D8 1.20067 0.00005 0.00000 -0.06501 -0.06471 1.13596 D9 -0.81344 -0.00007 0.00000 -0.07285 -0.07198 -0.88541 D10 -2.97192 0.00000 0.00000 -0.06687 -0.06734 -3.03926 D11 -2.95444 -0.00007 0.00000 -0.02079 -0.02143 -2.97588 D12 0.01826 -0.00007 0.00000 -0.02032 -0.02045 -0.00219 D13 0.58728 0.00002 0.00000 0.02936 0.02859 0.61587 D14 -2.72321 0.00002 0.00000 0.02983 0.02957 -2.69364 D15 -0.57092 0.00005 0.00000 -0.09382 -0.09335 -0.66427 D16 1.53954 -0.00008 0.00000 -0.11277 -0.11298 1.42656 D17 -2.72690 -0.00014 0.00000 -0.10486 -0.10571 -2.83261 D18 2.95662 0.00012 0.00000 -0.04558 -0.04518 2.91145 D19 -1.21609 -0.00001 0.00000 -0.06453 -0.06481 -1.28091 D20 0.80064 -0.00006 0.00000 -0.05663 -0.05754 0.74310 D21 0.00297 -0.00008 0.00000 0.00076 0.00084 0.00381 D22 2.97519 -0.00003 0.00000 -0.00096 -0.00045 2.97474 D23 -2.97049 -0.00007 0.00000 0.00057 0.00016 -2.97033 D24 0.00172 -0.00002 0.00000 -0.00115 -0.00113 0.00059 D25 -1.25113 -0.00005 0.00000 0.07523 0.07558 -1.17555 D26 2.44420 0.00003 0.00000 0.04523 0.04534 2.48954 D27 -0.00066 -0.00005 0.00000 -0.04661 -0.04663 -0.04728 D28 -2.64395 -0.00006 0.00000 -0.03566 -0.03608 -2.68003 D29 2.64714 -0.00007 0.00000 -0.01729 -0.01685 2.63030 D30 0.00385 -0.00008 0.00000 -0.00634 -0.00630 -0.00245 D31 -0.45628 0.00010 0.00000 0.04849 0.04814 -0.40814 D32 2.67908 0.00007 0.00000 0.03829 0.03785 2.71693 D33 -3.13741 0.00014 0.00000 0.02226 0.02249 -3.11492 D34 -0.00206 0.00011 0.00000 0.01206 0.01221 0.01015 D35 -0.36120 0.00025 0.00000 -0.08881 -0.09027 -0.45147 D36 1.26429 0.00004 0.00000 0.06920 0.06865 1.33294 D37 -2.43626 -0.00006 0.00000 0.05879 0.05831 -2.37795 D38 3.12954 -0.00006 0.00000 -0.00435 -0.00455 3.12499 D39 -0.00446 0.00002 0.00000 -0.00137 -0.00140 -0.00586 D40 0.45279 -0.00006 0.00000 0.00129 0.00170 0.45449 D41 -2.68120 0.00002 0.00000 0.00427 0.00485 -2.67636 D42 0.34386 0.00004 0.00000 -0.07679 -0.07537 0.26849 D43 -0.00074 -0.00010 0.00000 -0.01291 -0.01307 -0.01382 D44 3.13591 -0.00012 0.00000 -0.02095 -0.02111 3.11479 D45 0.00315 0.00005 0.00000 0.00896 0.00907 0.01222 D46 -3.13243 0.00011 0.00000 0.01134 0.01159 -3.12083 D47 -0.58431 0.00024 0.00000 0.06271 0.06398 -0.52033 D48 -2.61323 0.00018 0.00000 0.06014 0.06096 -2.55227 D49 1.61093 0.00009 0.00000 0.05659 0.05679 1.66772 D50 0.01420 -0.00003 0.00000 0.11976 0.11958 0.13378 D51 -2.08095 0.00010 0.00000 0.14824 0.14839 -1.93256 D52 2.17397 -0.00012 0.00000 0.13454 0.13450 2.30847 D53 2.11067 -0.00012 0.00000 0.11758 0.11721 2.22788 D54 0.01552 0.00002 0.00000 0.14606 0.14601 0.16153 D55 -2.01275 -0.00021 0.00000 0.13236 0.13212 -1.88062 D56 -2.14377 -0.00001 0.00000 0.12608 0.12605 -2.01772 D57 2.04426 0.00013 0.00000 0.15456 0.15486 2.19912 D58 0.01600 -0.00010 0.00000 0.14086 0.14097 0.15697 D59 0.59346 0.00008 0.00000 0.05547 0.05420 0.64766 D60 -1.60091 0.00005 0.00000 0.04904 0.04862 -1.55229 D61 2.62362 -0.00008 0.00000 0.04426 0.04339 2.66701 Item Value Threshold Converged? Maximum Force 0.002312 0.000015 NO RMS Force 0.000283 0.000010 NO Maximum Displacement 0.236692 0.000060 NO RMS Displacement 0.045309 0.000040 NO Predicted change in Energy=-2.362134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.812231 6.352382 -1.587337 2 6 0 -4.369469 4.024684 -0.311432 3 6 0 -5.376685 4.989031 -0.394175 4 6 0 -5.084497 6.186665 -1.049831 5 1 0 -3.608557 7.202569 -2.259130 6 1 0 -4.607234 3.012925 0.056610 7 1 0 -6.409471 4.751659 -0.097794 8 1 0 -5.887640 6.905111 -1.275475 9 6 0 -3.982745 4.788001 -3.104795 10 1 0 -3.013405 5.113777 -3.486290 11 6 0 -4.246684 3.589746 -2.413047 12 1 0 -3.527560 2.796288 -2.195565 13 6 0 -5.247663 5.188429 -3.778051 14 6 0 -5.679098 3.254834 -2.659276 15 8 0 -6.417227 2.342332 -2.324065 16 8 0 -5.580445 6.105580 -4.510745 17 8 0 -6.246071 4.257305 -3.483175 18 6 0 -2.619600 5.722479 -0.951894 19 1 0 -2.154411 6.484751 -0.267024 20 1 0 -1.853415 5.483191 -1.737165 21 6 0 -2.952928 4.469320 -0.150083 22 1 0 -2.807938 4.686325 0.945591 23 1 0 -2.244100 3.642028 -0.416372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712310 0.000000 3 C 2.393716 1.396888 0.000000 4 C 1.391056 2.393880 1.396275 0.000000 5 H 1.102546 3.804138 3.391767 2.161681 0.000000 6 H 3.806122 1.102562 2.168008 3.394793 4.890105 7 H 3.395100 2.176177 1.100379 2.172825 4.303887 8 H 2.170274 3.395745 2.170052 1.100962 2.500056 9 C 2.186102 2.921487 3.054659 2.719007 2.585595 10 H 2.403807 3.620050 3.893820 3.372958 2.494630 11 C 2.915940 2.149659 2.703839 3.050292 3.671973 12 H 3.618948 2.401609 3.387092 3.902745 4.407484 13 C 2.866092 3.760715 3.392200 2.909689 3.008413 14 C 3.772141 2.796457 2.868723 3.396984 4.475698 15 O 4.838313 3.327810 3.436891 4.263653 5.613799 16 O 3.425464 4.840539 4.270169 3.497208 3.187710 17 O 3.729226 3.692655 3.291379 3.315547 4.138761 18 C 1.490950 2.520861 2.906977 2.510135 2.208521 19 H 2.123468 3.310647 3.554771 3.047466 2.568714 20 H 2.148232 3.238902 3.802795 3.377454 2.511819 21 C 2.519925 1.493426 2.490839 2.881390 3.514055 22 H 3.193756 2.110984 2.912914 3.378676 4.152435 23 H 3.343084 2.162090 3.409986 3.865787 4.234968 6 7 8 9 10 6 H 0.000000 7 H 2.509003 0.000000 8 H 4.308480 2.509301 0.000000 9 C 3.679044 3.864243 3.384848 0.000000 10 H 4.416561 4.811060 4.044479 1.091462 0.000000 11 C 2.561625 3.374623 3.870201 1.408544 2.235062 12 H 2.506974 4.065652 4.826901 2.236250 2.702052 13 C 4.455064 3.883923 3.101525 1.487829 2.254464 14 C 2.929752 3.055343 3.909337 2.329529 3.353438 15 O 3.064863 3.280427 4.711577 3.538014 4.540669 16 O 5.601106 4.689831 3.346728 2.503069 2.936473 17 O 4.094429 3.425184 3.466019 2.355304 3.344202 18 C 3.508483 4.004385 3.490474 2.714110 2.636050 19 H 4.263174 4.597585 3.889817 3.778188 3.602931 20 H 4.111370 4.896971 4.302324 2.624452 2.131076 21 C 2.213715 3.468449 3.976446 3.145219 3.398420 22 H 2.613049 3.750196 4.397808 4.218547 4.457186 23 H 2.490760 4.322394 4.966000 3.400553 3.490311 11 12 13 14 15 11 C 0.000000 12 H 1.092709 0.000000 13 C 2.328300 3.344451 0.000000 14 C 1.491510 2.248200 2.275211 0.000000 15 O 2.505037 2.927927 3.403266 1.220598 0.000000 16 O 3.536761 4.530542 1.220144 3.400651 4.432134 17 O 2.363970 3.344071 1.396697 1.416057 2.244983 18 C 3.054656 3.306615 3.896035 4.285435 5.265949 19 H 4.167022 4.382872 4.855509 5.345900 6.289885 20 H 3.125650 3.198803 3.971526 4.522357 5.571160 21 C 2.751083 2.704299 4.352595 3.899106 4.609950 22 H 3.814830 3.735902 5.340147 4.825743 5.404806 23 H 2.828390 2.351186 4.765882 4.120649 4.769014 16 17 18 19 20 16 O 0.000000 17 O 2.216998 0.000000 18 C 4.645297 4.658906 0.000000 19 H 5.467233 5.660992 1.125392 0.000000 20 H 4.687309 4.883316 1.122919 1.804171 0.000000 21 C 5.347575 4.690335 1.524604 2.171006 2.180755 22 H 6.282729 5.623059 2.170147 2.265363 2.956905 23 H 5.827879 5.079332 2.180840 2.848056 2.299350 21 22 23 21 C 0.000000 22 H 1.126329 0.000000 23 H 1.121499 1.806493 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.306067 1.372935 0.308520 2 6 0 1.302783 -1.339279 0.286040 3 6 0 0.840432 -0.688604 1.432404 4 6 0 0.846209 0.707637 1.440309 5 1 0 1.157259 2.461418 0.215416 6 1 0 1.168115 -2.428555 0.181223 7 1 0 0.339470 -1.249989 2.235347 8 1 0 0.348506 1.259235 2.252804 9 6 0 -0.298551 0.722168 -1.025926 10 1 0 0.121881 1.386148 -1.783326 11 6 0 -0.260154 -0.685807 -1.037302 12 1 0 0.159400 -1.315309 -1.825790 13 6 0 -1.496109 1.117568 -0.236530 14 6 0 -1.435832 -1.156807 -0.249555 15 8 0 -1.888610 -2.251185 0.045720 16 8 0 -2.014531 2.179100 0.068659 17 8 0 -2.148797 -0.028416 0.223341 18 6 0 2.372908 0.784267 -0.550695 19 1 0 3.358491 1.207850 -0.210533 20 1 0 2.228822 1.114723 -1.614173 21 6 0 2.433719 -0.737555 -0.481576 22 1 0 3.379313 -1.042505 0.048964 23 1 0 2.485414 -1.168148 -1.515828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590535 0.8573667 0.6515151 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 468.6561011879 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.002137 0.000225 -0.009400 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508384601858E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-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 0.000478629 0.000447880 -0.001439149 2 6 -0.000545035 0.002979512 0.002566676 3 6 0.002130140 -0.003909546 0.000203093 4 6 0.000934989 0.001093421 -0.000415089 5 1 0.000074275 -0.000109018 -0.000153789 6 1 0.000033203 -0.000104461 -0.001085106 7 1 -0.000010838 -0.000093918 -0.000239377 8 1 0.000211019 0.000192314 0.000207729 9 6 -0.000101006 -0.001413513 0.002397712 10 1 -0.000046858 0.000085799 -0.001324081 11 6 -0.001705370 -0.000217231 -0.001526743 12 1 0.000734436 0.000554547 0.000947794 13 6 0.005275216 0.004740491 -0.001441529 14 6 -0.000934771 0.001117013 -0.001631412 15 8 0.000469191 0.002228651 -0.001224799 16 8 0.000797983 0.004370055 -0.002366320 17 8 -0.005159241 -0.012121722 0.006215836 18 6 -0.001842360 -0.000713500 0.001241314 19 1 0.000239945 -0.000126098 0.000042429 20 1 0.000711146 0.000385150 0.000956421 21 6 -0.002112789 0.000927100 -0.001593270 22 1 0.001131968 -0.000394262 0.000042334 23 1 -0.000763873 0.000081338 -0.000380675 ------------------------------------------------------------------- Cartesian Forces: Max 0.012121722 RMS 0.002336968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010449895 RMS 0.001337094 Search for a saddle point. Step number 34 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 28 29 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26780 -0.00114 0.00155 0.00857 0.01024 Eigenvalues --- 0.01265 0.01443 0.01860 0.01987 0.02105 Eigenvalues --- 0.02303 0.02659 0.03139 0.03451 0.03677 Eigenvalues --- 0.03996 0.04560 0.04733 0.05089 0.05440 Eigenvalues --- 0.06428 0.06709 0.07806 0.08904 0.09151 Eigenvalues --- 0.09748 0.09986 0.10998 0.11394 0.11582 Eigenvalues --- 0.12172 0.14960 0.15310 0.16450 0.17130 Eigenvalues --- 0.19411 0.21265 0.22819 0.26349 0.27789 Eigenvalues --- 0.29506 0.31825 0.32703 0.33030 0.35044 Eigenvalues --- 0.35710 0.36302 0.36760 0.38601 0.39767 Eigenvalues --- 0.40744 0.40897 0.41626 0.42704 0.46292 Eigenvalues --- 0.49130 0.49927 0.55797 0.59554 0.69090 Eigenvalues --- 0.96052 0.98076 1.23230 Eigenvectors required to have negative eigenvalues: R11 A41 A34 R1 R13 1 -0.25764 0.25521 0.23465 -0.22883 0.22538 R4 R16 A20 R7 A16 1 -0.22306 0.20499 0.19804 0.19644 0.19112 RFO step: Lambda0=2.689808926D-05 Lambda=-1.18702681D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.05373036 RMS(Int)= 0.00216368 Iteration 2 RMS(Cart)= 0.00355111 RMS(Int)= 0.00066623 Iteration 3 RMS(Cart)= 0.00000943 RMS(Int)= 0.00066622 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066622 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62871 -0.00060 0.00000 0.00123 0.00126 2.62997 R2 2.08351 0.00002 0.00000 -0.00105 -0.00105 2.08246 R3 2.81749 -0.00078 0.00000 -0.00433 -0.00433 2.81316 R4 2.63974 -0.00325 0.00000 -0.00380 -0.00376 2.63598 R5 2.08354 -0.00027 0.00000 0.00040 0.00040 2.08394 R6 2.82217 -0.00193 0.00000 -0.01948 -0.01954 2.80262 R7 2.63858 0.00182 0.00000 0.00162 0.00170 2.64028 R8 2.07941 -0.00003 0.00000 0.00045 0.00045 2.07987 R9 2.08052 -0.00007 0.00000 -0.00006 -0.00006 2.08046 R10 2.06256 0.00108 0.00000 0.00451 0.00476 2.06733 R11 2.66176 -0.00043 0.00000 0.00123 0.00258 2.66434 R12 2.81159 0.00020 0.00000 -0.00877 -0.00869 2.80290 R13 4.02715 0.00066 0.00000 -0.11370 -0.11413 3.91302 R14 2.06492 0.00002 0.00000 0.00200 0.00264 2.06756 R15 2.81855 -0.00010 0.00000 0.00653 0.00679 2.82533 R16 4.44310 -0.00015 0.00000 0.22570 0.22597 4.66907 R17 2.30574 0.00449 0.00000 0.00209 0.00209 2.30783 R18 2.63938 0.01045 0.00000 0.05100 0.05048 2.68986 R19 2.30660 -0.00229 0.00000 0.00045 0.00045 2.30705 R20 2.67596 -0.00460 0.00000 -0.03083 -0.03123 2.64473 R21 2.12668 0.00004 0.00000 -0.00166 -0.00166 2.12502 R22 2.12201 -0.00046 0.00000 0.00447 0.00425 2.12626 R23 2.88108 -0.00125 0.00000 -0.00802 -0.00889 2.87219 R24 2.12845 0.00011 0.00000 0.00106 0.00106 2.12952 R25 2.11933 -0.00034 0.00000 -0.00365 -0.00401 2.11532 A1 2.09008 0.00073 0.00000 0.01187 0.01188 2.10196 A2 2.11366 -0.00132 0.00000 -0.01438 -0.01449 2.09917 A3 2.02384 0.00055 0.00000 0.01168 0.01146 2.03529 A4 2.09183 0.00004 0.00000 -0.00455 -0.00454 2.08729 A5 2.07691 0.00008 0.00000 -0.00533 -0.00561 2.07131 A6 2.02828 0.00015 0.00000 -0.00276 -0.00301 2.02527 A7 2.05903 0.00023 0.00000 0.00000 -0.00022 2.05882 A8 2.10816 -0.00007 0.00000 0.00168 0.00178 2.10994 A9 2.10356 -0.00015 0.00000 -0.00283 -0.00277 2.10078 A10 2.06578 -0.00008 0.00000 0.00038 0.00015 2.06593 A11 2.10629 -0.00015 0.00000 -0.00156 -0.00144 2.10485 A12 2.09822 0.00022 0.00000 0.00064 0.00069 2.09891 A13 2.20432 0.00004 0.00000 0.02168 0.02194 2.22626 A14 2.11362 -0.00067 0.00000 -0.00281 -0.00549 2.10813 A15 1.86698 0.00057 0.00000 0.01206 0.01198 1.87897 A16 1.82170 0.00081 0.00000 0.07641 0.07607 1.89777 A17 2.20453 -0.00078 0.00000 -0.01410 -0.01434 2.19019 A18 1.86493 0.00118 0.00000 -0.00687 -0.00760 1.85732 A19 2.09652 -0.00025 0.00000 -0.01883 -0.02118 2.07534 A20 1.82209 0.00011 0.00000 -0.10588 -0.10558 1.71651 A21 2.35450 -0.00126 0.00000 0.00083 0.00061 2.35512 A22 1.91005 -0.00270 0.00000 -0.01586 -0.01556 1.89449 A23 2.01853 0.00395 0.00000 0.01480 0.01458 2.03311 A24 2.35082 0.00080 0.00000 -0.00503 -0.00538 2.34544 A25 1.89823 0.00118 0.00000 0.01152 0.01209 1.91032 A26 2.03409 -0.00198 0.00000 -0.00634 -0.00670 2.02740 A27 1.88449 -0.00024 0.00000 -0.00095 -0.00111 1.88338 A28 1.87953 0.00011 0.00000 0.01905 0.01865 1.89818 A29 1.91535 -0.00058 0.00000 -0.01493 -0.01387 1.90148 A30 1.97852 0.00072 0.00000 0.00278 0.00251 1.98103 A31 1.86280 -0.00003 0.00000 -0.00118 -0.00082 1.86198 A32 1.90399 -0.00008 0.00000 0.00549 0.00614 1.91014 A33 1.91963 -0.00018 0.00000 -0.01061 -0.01236 1.90727 A34 1.81266 -0.00062 0.00000 -0.00138 -0.00160 1.81106 A35 1.97717 0.00035 0.00000 0.00593 0.00611 1.98328 A36 1.85935 0.00032 0.00000 0.00198 0.00149 1.86084 A37 1.93288 -0.00010 0.00000 -0.00158 -0.00097 1.93190 A38 1.90191 -0.00009 0.00000 0.00750 0.00807 1.90998 A39 1.92120 -0.00028 0.00000 -0.00604 -0.00758 1.91362 A40 1.86684 -0.00021 0.00000 -0.00811 -0.00744 1.85940 A41 1.67097 0.00088 0.00000 -0.00007 -0.00186 1.66911 D1 2.95318 -0.00007 0.00000 -0.04436 -0.04484 2.90834 D2 -0.01693 0.00001 0.00000 -0.04083 -0.04101 -0.05793 D3 -0.55465 -0.00005 0.00000 -0.01282 -0.01325 -0.56790 D4 2.75843 0.00003 0.00000 -0.00929 -0.00942 2.74901 D5 -1.65257 -0.00028 0.00000 0.00519 0.00485 -1.64772 D6 2.60925 -0.00001 0.00000 0.00394 0.00301 2.61225 D7 0.45540 0.00015 0.00000 0.02704 0.02751 0.48291 D8 1.13596 -0.00021 0.00000 0.03590 0.03562 1.17158 D9 -0.88541 0.00007 0.00000 0.03465 0.03377 -0.85164 D10 -3.03926 0.00022 0.00000 0.05775 0.05828 -2.98098 D11 -2.97588 0.00042 0.00000 -0.02236 -0.02197 -2.99785 D12 -0.00219 0.00047 0.00000 -0.03030 -0.03020 -0.03239 D13 0.61587 -0.00027 0.00000 0.00950 0.00990 0.62576 D14 -2.69364 -0.00023 0.00000 0.00156 0.00167 -2.69197 D15 -0.66427 0.00012 0.00000 0.00389 0.00339 -0.66088 D16 1.42656 0.00043 0.00000 0.01797 0.01808 1.44464 D17 -2.83261 0.00031 0.00000 0.00866 0.00959 -2.82302 D18 2.91145 -0.00052 0.00000 0.03504 0.03451 2.94595 D19 -1.28091 -0.00021 0.00000 0.04912 0.04920 -1.23171 D20 0.74310 -0.00034 0.00000 0.03980 0.04071 0.78382 D21 0.00381 0.00045 0.00000 -0.00380 -0.00379 0.00002 D22 2.97474 0.00033 0.00000 -0.00753 -0.00782 2.96691 D23 -2.97033 0.00040 0.00000 0.00367 0.00394 -2.96639 D24 0.00059 0.00028 0.00000 -0.00006 -0.00010 0.00050 D25 -1.17555 -0.00001 0.00000 -0.01063 -0.00952 -1.18507 D26 2.48954 -0.00001 0.00000 -0.09073 -0.09002 2.39952 D27 -0.04728 0.00079 0.00000 -0.16414 -0.16443 -0.21172 D28 -2.68003 0.00045 0.00000 -0.07935 -0.07981 -2.75984 D29 2.63030 0.00050 0.00000 -0.09738 -0.09719 2.53311 D30 -0.00245 0.00016 0.00000 -0.01260 -0.01257 -0.01502 D31 -0.40814 -0.00024 0.00000 0.10207 0.10208 -0.30606 D32 2.71693 -0.00024 0.00000 0.08333 0.08319 2.80012 D33 -3.11492 -0.00017 0.00000 0.03193 0.03191 -3.08301 D34 0.01015 -0.00017 0.00000 0.01319 0.01301 0.02316 D35 -0.45147 -0.00111 0.00000 0.03928 0.04079 -0.41068 D36 1.33294 -0.00085 0.00000 -0.00463 -0.00505 1.32788 D37 -2.37795 -0.00015 0.00000 -0.09624 -0.09535 -2.47330 D38 3.12499 0.00002 0.00000 0.02660 0.02699 -3.13120 D39 -0.00586 -0.00016 0.00000 0.00786 0.00783 0.00197 D40 0.45449 -0.00007 0.00000 0.10372 0.10294 0.55744 D41 -2.67636 -0.00025 0.00000 0.08499 0.08378 -2.59257 D42 0.26849 -0.00111 0.00000 0.06031 0.05817 0.32665 D43 -0.01382 0.00007 0.00000 -0.00815 -0.00794 -0.02176 D44 3.11479 0.00003 0.00000 -0.02296 -0.02297 3.09182 D45 0.01222 0.00005 0.00000 0.00038 0.00027 0.01249 D46 -3.12083 -0.00011 0.00000 -0.01449 -0.01497 -3.13580 D47 -0.52033 -0.00073 0.00000 -0.04244 -0.04356 -0.56389 D48 -2.55227 -0.00055 0.00000 -0.05660 -0.05795 -2.61022 D49 1.66772 -0.00034 0.00000 -0.05678 -0.05821 1.60952 D50 0.13378 -0.00039 0.00000 -0.02109 -0.02119 0.11259 D51 -1.93256 -0.00095 0.00000 -0.03233 -0.03248 -1.96504 D52 2.30847 -0.00048 0.00000 -0.02346 -0.02384 2.28463 D53 2.22788 0.00017 0.00000 0.00870 0.00869 2.23657 D54 0.16153 -0.00039 0.00000 -0.00253 -0.00260 0.15893 D55 -1.88062 0.00008 0.00000 0.00634 0.00604 -1.87458 D56 -2.01772 -0.00002 0.00000 0.00441 0.00419 -2.01353 D57 2.19912 -0.00057 0.00000 -0.00682 -0.00710 2.19202 D58 0.15697 -0.00010 0.00000 0.00205 0.00154 0.15851 D59 0.64766 -0.00031 0.00000 -0.07013 -0.06953 0.57813 D60 -1.55229 -0.00049 0.00000 -0.07221 -0.07117 -1.62347 D61 2.66701 -0.00011 0.00000 -0.07320 -0.07246 2.59455 Item Value Threshold Converged? Maximum Force 0.010450 0.000015 NO RMS Force 0.001337 0.000010 NO Maximum Displacement 0.214438 0.000060 NO RMS Displacement 0.054414 0.000040 NO Predicted change in Energy=-6.102127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828681 6.366873 -1.589089 2 6 0 -4.329054 4.014594 -0.334463 3 6 0 -5.356510 4.955672 -0.401196 4 6 0 -5.095173 6.166141 -1.048166 5 1 0 -3.645853 7.198555 -2.288557 6 1 0 -4.542117 3.001756 0.046153 7 1 0 -6.384005 4.692237 -0.107567 8 1 0 -5.916038 6.865884 -1.268596 9 6 0 -3.972540 4.742109 -3.079239 10 1 0 -2.984163 5.081376 -3.402976 11 6 0 -4.289487 3.556286 -2.385542 12 1 0 -3.612965 2.710297 -2.231640 13 6 0 -5.198041 5.193101 -3.782610 14 6 0 -5.736109 3.286161 -2.649440 15 8 0 -6.520337 2.418227 -2.299986 16 8 0 -5.466969 6.106336 -4.547552 17 8 0 -6.253389 4.287368 -3.479313 18 6 0 -2.631378 5.766391 -0.939477 19 1 0 -2.177381 6.525885 -0.245513 20 1 0 -1.859293 5.547108 -1.728021 21 6 0 -2.935342 4.493205 -0.167015 22 1 0 -2.788574 4.679021 0.934718 23 1 0 -2.205674 3.694828 -0.455432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.712503 0.000000 3 C 2.395170 1.394901 0.000000 4 C 1.391722 2.392795 1.397178 0.000000 5 H 1.101988 3.797743 3.393966 2.169095 0.000000 6 H 3.808808 1.102771 2.163595 3.393632 4.885415 7 H 3.395436 2.175662 1.100618 2.172144 4.305324 8 H 2.169974 3.394257 2.171259 1.100931 2.510922 9 C 2.209321 2.861848 3.022068 2.722761 2.601159 10 H 2.378214 3.516039 3.828122 3.343383 2.482380 11 C 2.957377 2.102032 2.652254 3.041225 3.699972 12 H 3.718864 2.411069 3.381151 3.942133 4.488739 13 C 2.839793 3.746163 3.393442 2.904233 2.943353 14 C 3.775369 2.805270 2.825945 3.356958 4.450419 15 O 4.831375 3.348640 3.376170 4.200596 5.578021 16 O 3.391810 4.839458 4.304475 3.519589 3.100397 17 O 3.711671 3.696966 3.275031 3.283554 4.085603 18 C 1.488660 2.513352 2.893675 2.498379 2.213655 19 H 2.134776 3.308201 3.549178 3.047487 2.604404 20 H 2.137711 3.223403 3.786924 3.363974 2.496653 21 C 2.516143 1.483085 2.476040 2.870542 3.510653 22 H 3.209403 2.103654 2.907834 3.385817 4.180010 23 H 3.325530 2.150727 3.394177 3.848107 4.208392 6 7 8 9 10 6 H 0.000000 7 H 2.504777 0.000000 8 H 4.306705 2.508330 0.000000 9 C 3.622336 3.827333 3.400886 0.000000 10 H 4.318394 4.750797 4.041774 1.093982 0.000000 11 C 2.506884 3.296447 3.853138 1.409910 2.250542 12 H 2.477218 4.014777 4.847732 2.230690 2.718351 13 C 4.460006 3.894009 3.103866 1.483232 2.248969 14 C 2.961879 2.976229 3.841031 2.326948 3.371026 15 O 3.123816 3.161710 4.605495 3.535383 4.562178 16 O 5.621022 4.749115 3.395604 2.500075 2.919747 17 O 4.124337 3.398478 3.413183 2.359899 3.365132 18 C 3.502227 3.991001 3.479396 2.725151 2.581188 19 H 4.254002 4.590966 3.890997 3.799270 3.564699 20 H 4.101714 4.881567 4.290388 2.634317 2.070680 21 C 2.202632 3.454913 3.965808 3.101416 3.289342 22 H 2.584120 3.743481 4.406586 4.185404 4.360704 23 H 2.488153 4.309789 4.948094 3.332113 3.349116 11 12 13 14 15 11 C 0.000000 12 H 1.094105 0.000000 13 C 2.335901 3.329008 0.000000 14 C 1.495101 2.239179 2.282545 0.000000 15 O 2.505831 2.922805 3.412706 1.220836 0.000000 16 O 3.544503 4.509308 1.221252 3.410081 4.445591 17 O 2.363838 3.318988 1.423411 1.399529 2.226154 18 C 3.118492 3.460189 3.872960 4.326069 5.308972 19 H 4.226018 4.534789 4.838569 5.379519 6.320995 20 H 3.209603 3.372906 3.936229 4.581550 5.642904 21 C 2.762859 2.810803 4.322290 3.932390 4.659108 22 H 3.812794 3.818549 5.321935 4.845019 5.431441 23 H 2.843729 2.470765 4.719025 4.176680 4.862962 16 17 18 19 20 16 O 0.000000 17 O 2.251274 0.000000 18 C 4.601559 4.664466 0.000000 19 H 5.431846 5.664120 1.124514 0.000000 20 H 4.612789 4.895105 1.125167 1.804720 0.000000 21 C 5.310408 4.692880 1.519899 2.170819 2.169178 22 H 6.266284 5.625123 2.172486 2.275393 2.950817 23 H 5.761672 5.087136 2.169538 2.838970 2.273852 21 22 23 21 C 0.000000 22 H 1.126891 0.000000 23 H 1.119378 1.800257 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.311725 1.346929 0.381336 2 6 0 1.288099 -1.358980 0.193790 3 6 0 0.820239 -0.777538 1.372255 4 6 0 0.833905 0.616470 1.465314 5 1 0 1.139569 2.433721 0.321137 6 1 0 1.164499 -2.443249 0.035080 7 1 0 0.302110 -1.380901 2.133081 8 1 0 0.326334 1.121651 2.301503 9 6 0 -0.272277 0.709842 -1.020861 10 1 0 0.218470 1.382538 -1.730400 11 6 0 -0.281767 -0.699920 -1.038971 12 1 0 0.047282 -1.326655 -1.873233 13 6 0 -1.452366 1.157717 -0.241902 14 6 0 -1.473213 -1.124732 -0.241902 15 8 0 -1.949913 -2.203888 0.072136 16 8 0 -1.941714 2.241549 0.036130 17 8 0 -2.146685 0.007970 0.229376 18 6 0 2.396472 0.795072 -0.475919 19 1 0 3.384167 1.183086 -0.103852 20 1 0 2.269403 1.186528 -1.523114 21 6 0 2.429611 -0.724113 -0.508659 22 1 0 3.365569 -1.089796 0.001384 23 1 0 2.486523 -1.076457 -1.569612 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2621470 0.8617510 0.6513243 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 469.0276829373 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.010579 0.001686 0.009156 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) = -0.497396933800E-01 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001404446 -0.002287177 -0.000334653 2 6 -0.004808035 -0.005533818 0.000344164 3 6 -0.003872079 0.004648748 -0.000729560 4 6 -0.001344747 0.000087318 0.000172426 5 1 -0.000078786 0.000383344 0.000806336 6 1 -0.000318629 -0.000868759 -0.000287339 7 1 0.000049633 0.000019463 0.000189743 8 1 0.000019285 0.000021935 0.000267937 9 6 0.001640310 0.006228211 0.001665000 10 1 -0.001550224 -0.003910681 -0.002856870 11 6 0.000614439 0.000060464 -0.001713912 12 1 0.001510275 0.001270203 0.003132780 13 6 -0.004378680 -0.005152370 -0.000367005 14 6 0.000396550 -0.001151607 0.002637659 15 8 -0.000138737 -0.001974422 0.000360136 16 8 -0.001152773 -0.002931584 0.003240419 17 8 0.004727626 0.010000629 -0.005852874 18 6 0.002399101 0.000014821 -0.003120867 19 1 -0.000829816 0.000482728 -0.000020233 20 1 0.001628306 0.001369167 0.001818909 21 6 0.005181558 0.000523492 0.001499140 22 1 0.001092855 0.000524916 0.000063950 23 1 0.000617013 -0.001825022 -0.000915285 ------------------------------------------------------------------- Cartesian Forces: Max 0.010000629 RMS 0.002648979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008921326 RMS 0.001622865 Search for a saddle point. Step number 35 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27045 -0.00003 0.00363 0.00861 0.01031 Eigenvalues --- 0.01266 0.01441 0.01870 0.01975 0.02154 Eigenvalues --- 0.02310 0.02659 0.03116 0.03467 0.03661 Eigenvalues --- 0.03980 0.04594 0.04735 0.05179 0.05451 Eigenvalues --- 0.06442 0.06703 0.07853 0.08799 0.09202 Eigenvalues --- 0.09697 0.09956 0.10975 0.11455 0.11604 Eigenvalues --- 0.12156 0.15047 0.15393 0.16475 0.17168 Eigenvalues --- 0.19443 0.21335 0.23704 0.26474 0.28242 Eigenvalues --- 0.29545 0.31833 0.32747 0.33122 0.35046 Eigenvalues --- 0.35735 0.36300 0.36748 0.38728 0.39860 Eigenvalues --- 0.40737 0.40917 0.41674 0.42639 0.46321 Eigenvalues --- 0.49146 0.49997 0.55824 0.59640 0.69146 Eigenvalues --- 0.96087 0.98275 1.24199 Eigenvectors required to have negative eigenvalues: A41 R11 R13 R1 A34 1 0.26190 -0.26025 0.23463 -0.22885 0.22863 R4 A20 R7 A16 D29 1 -0.22347 0.19837 0.19694 0.19249 0.18995 RFO step: Lambda0=1.028693268D-04 Lambda=-2.58101561D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.859 Iteration 1 RMS(Cart)= 0.03654813 RMS(Int)= 0.00330382 Iteration 2 RMS(Cart)= 0.00532249 RMS(Int)= 0.00032471 Iteration 3 RMS(Cart)= 0.00000877 RMS(Int)= 0.00032469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00032469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62997 0.00140 0.00000 0.00073 0.00078 2.63076 R2 2.08246 -0.00024 0.00000 0.00042 0.00042 2.08288 R3 2.81316 0.00207 0.00000 0.00252 0.00254 2.81570 R4 2.63598 0.00498 0.00000 -0.00105 -0.00106 2.63492 R5 2.08394 0.00076 0.00000 -0.00045 -0.00045 2.08349 R6 2.80262 0.00892 0.00000 0.01199 0.01194 2.81457 R7 2.64028 -0.00102 0.00000 0.00016 0.00020 2.64048 R8 2.07987 0.00000 0.00000 -0.00013 -0.00013 2.07974 R9 2.08046 -0.00005 0.00000 -0.00031 -0.00031 2.08015 R10 2.06733 -0.00237 0.00000 -0.00231 -0.00220 2.06513 R11 2.66434 0.00055 0.00000 -0.00296 -0.00234 2.66201 R12 2.80290 -0.00008 0.00000 0.00670 0.00676 2.80967 R13 3.91302 0.00085 0.00000 0.14441 0.14421 4.05723 R14 2.06756 0.00094 0.00000 -0.00144 -0.00116 2.06640 R15 2.82533 0.00017 0.00000 -0.00678 -0.00667 2.81866 R16 4.66907 -0.00278 0.00000 -0.23567 -0.23554 4.43353 R17 2.30783 -0.00397 0.00000 -0.00094 -0.00094 2.30689 R18 2.68986 -0.00880 0.00000 -0.01938 -0.01963 2.67023 R19 2.30705 0.00160 0.00000 -0.00041 -0.00041 2.30664 R20 2.64473 0.00420 0.00000 0.01330 0.01308 2.65781 R21 2.12502 -0.00002 0.00000 0.00186 0.00186 2.12688 R22 2.12626 0.00051 0.00000 -0.00289 -0.00297 2.12328 R23 2.87219 0.00224 0.00000 0.00523 0.00486 2.87705 R24 2.12952 0.00029 0.00000 -0.00066 -0.00066 2.12886 R25 2.11532 0.00098 0.00000 0.00394 0.00378 2.11910 A1 2.10196 -0.00128 0.00000 -0.00618 -0.00630 2.09565 A2 2.09917 0.00227 0.00000 0.00180 0.00164 2.10080 A3 2.03529 -0.00118 0.00000 -0.00520 -0.00542 2.02988 A4 2.08729 0.00019 0.00000 0.00553 0.00523 2.09252 A5 2.07131 -0.00079 0.00000 0.00944 0.00910 2.08041 A6 2.02527 0.00070 0.00000 0.00477 0.00438 2.02965 A7 2.05882 -0.00037 0.00000 0.00219 0.00211 2.06093 A8 2.10994 0.00008 0.00000 -0.00136 -0.00134 2.10860 A9 2.10078 0.00028 0.00000 -0.00001 0.00001 2.10080 A10 2.06593 0.00059 0.00000 -0.00048 -0.00050 2.06543 A11 2.10485 -0.00010 0.00000 0.00087 0.00088 2.10573 A12 2.09891 -0.00045 0.00000 0.00033 0.00031 2.09922 A13 2.22626 -0.00037 0.00000 -0.01652 -0.01669 2.20957 A14 2.10813 0.00065 0.00000 0.00094 -0.00061 2.10752 A15 1.87897 -0.00059 0.00000 -0.00699 -0.00715 1.87182 A16 1.89777 -0.00233 0.00000 -0.05422 -0.05444 1.84333 A17 2.19019 0.00065 0.00000 0.00746 0.00706 2.19725 A18 1.85732 -0.00093 0.00000 0.00670 0.00640 1.86373 A19 2.07534 0.00023 0.00000 0.01988 0.01877 2.09411 A20 1.71651 0.00118 0.00000 0.07807 0.07810 1.79461 A21 2.35512 0.00097 0.00000 -0.00146 -0.00160 2.35352 A22 1.89449 0.00240 0.00000 0.00569 0.00587 1.90036 A23 2.03311 -0.00335 0.00000 -0.00379 -0.00393 2.02918 A24 2.34544 -0.00059 0.00000 0.00438 0.00422 2.34966 A25 1.91032 -0.00104 0.00000 -0.00582 -0.00556 1.90476 A26 2.02740 0.00164 0.00000 0.00152 0.00136 2.02876 A27 1.88338 0.00016 0.00000 0.00071 0.00063 1.88402 A28 1.89818 -0.00020 0.00000 -0.01292 -0.01311 1.88507 A29 1.90148 0.00133 0.00000 0.01053 0.01096 1.91244 A30 1.98103 -0.00098 0.00000 0.00111 0.00096 1.98199 A31 1.86198 -0.00050 0.00000 -0.00457 -0.00440 1.85758 A32 1.91014 -0.00002 0.00000 -0.00514 -0.00479 1.90534 A33 1.90727 0.00040 0.00000 0.01059 0.00976 1.91703 A34 1.81106 0.00021 0.00000 -0.02141 -0.02153 1.78953 A35 1.98328 -0.00065 0.00000 -0.00233 -0.00226 1.98102 A36 1.86084 0.00033 0.00000 0.00730 0.00716 1.86800 A37 1.93190 0.00060 0.00000 -0.00229 -0.00206 1.92985 A38 1.90998 -0.00014 0.00000 -0.00577 -0.00550 1.90447 A39 1.91362 0.00024 0.00000 0.00440 0.00374 1.91735 A40 1.85940 -0.00038 0.00000 -0.00136 -0.00107 1.85833 A41 1.66911 -0.00260 0.00000 0.02481 0.02400 1.69311 D1 2.90834 0.00026 0.00000 0.02966 0.02949 2.93783 D2 -0.05793 0.00002 0.00000 0.02505 0.02497 -0.03296 D3 -0.56790 -0.00062 0.00000 -0.00455 -0.00472 -0.57262 D4 2.74901 -0.00086 0.00000 -0.00915 -0.00924 2.73977 D5 -1.64772 0.00086 0.00000 0.03022 0.03014 -1.61758 D6 2.61225 0.00084 0.00000 0.03699 0.03666 2.64891 D7 0.48291 0.00003 0.00000 0.01500 0.01526 0.49817 D8 1.17158 -0.00004 0.00000 -0.00297 -0.00307 1.16851 D9 -0.85164 -0.00006 0.00000 0.00380 0.00345 -0.84818 D10 -2.98098 -0.00087 0.00000 -0.01819 -0.01794 -2.99892 D11 -2.99785 0.00014 0.00000 0.02721 0.02739 -2.97045 D12 -0.03239 0.00008 0.00000 0.03245 0.03251 0.00012 D13 0.62576 -0.00026 0.00000 -0.01886 -0.01876 0.60700 D14 -2.69197 -0.00033 0.00000 -0.01361 -0.01365 -2.70561 D15 -0.66088 0.00026 0.00000 0.03045 0.03028 -0.63060 D16 1.44464 -0.00008 0.00000 0.02684 0.02694 1.47157 D17 -2.82302 -0.00004 0.00000 0.02815 0.02863 -2.79439 D18 2.94595 -0.00001 0.00000 -0.01416 -0.01442 2.93153 D19 -1.23171 -0.00036 0.00000 -0.01777 -0.01776 -1.24948 D20 0.78382 -0.00031 0.00000 -0.01645 -0.01607 0.76774 D21 0.00002 -0.00050 0.00000 0.00628 0.00622 0.00624 D22 2.96691 -0.00023 0.00000 0.01093 0.01078 2.97769 D23 -2.96639 -0.00042 0.00000 0.00121 0.00127 -2.96513 D24 0.00050 -0.00014 0.00000 0.00586 0.00583 0.00633 D25 -1.18507 -0.00074 0.00000 -0.02222 -0.02165 -1.20671 D26 2.39952 0.00031 0.00000 0.04747 0.04770 2.44722 D27 -0.21172 0.00052 0.00000 0.13618 0.13587 -0.07584 D28 -2.75984 0.00064 0.00000 0.07305 0.07279 -2.68705 D29 2.53311 -0.00016 0.00000 0.07580 0.07580 2.60890 D30 -0.01502 -0.00005 0.00000 0.01267 0.01271 -0.00231 D31 -0.30606 -0.00122 0.00000 -0.08975 -0.08977 -0.39583 D32 2.80012 -0.00079 0.00000 -0.07318 -0.07331 2.72681 D33 -3.08301 -0.00034 0.00000 -0.02969 -0.02966 -3.11268 D34 0.02316 0.00009 0.00000 -0.01312 -0.01320 0.00996 D35 -0.41068 0.00308 0.00000 0.00357 0.00423 -0.40645 D36 1.32788 0.00115 0.00000 -0.01737 -0.01770 1.31019 D37 -2.47330 0.00071 0.00000 0.04822 0.04854 -2.42476 D38 -3.13120 -0.00043 0.00000 -0.02101 -0.02079 3.13119 D39 0.00197 0.00008 0.00000 -0.00805 -0.00809 -0.00611 D40 0.55744 -0.00052 0.00000 -0.07456 -0.07500 0.48243 D41 -2.59257 -0.00002 0.00000 -0.06160 -0.06230 -2.65487 D42 0.32665 0.00211 0.00000 -0.01810 -0.01904 0.30761 D43 -0.02176 -0.00003 0.00000 0.00789 0.00799 -0.01377 D44 3.09182 0.00038 0.00000 0.02100 0.02102 3.11284 D45 0.01249 -0.00003 0.00000 -0.00008 -0.00014 0.01235 D46 -3.13580 0.00036 0.00000 0.01026 0.00996 -3.12584 D47 -0.56389 0.00122 0.00000 0.00797 0.00742 -0.55646 D48 -2.61022 0.00104 0.00000 0.02022 0.01963 -2.59059 D49 1.60952 0.00113 0.00000 0.02327 0.02264 1.63216 D50 0.11259 0.00036 0.00000 -0.02715 -0.02711 0.08549 D51 -1.96504 0.00046 0.00000 -0.03089 -0.03090 -1.99595 D52 2.28463 0.00086 0.00000 -0.02845 -0.02857 2.25605 D53 2.23657 -0.00059 0.00000 -0.04677 -0.04672 2.18985 D54 0.15893 -0.00049 0.00000 -0.05050 -0.05052 0.10842 D55 -1.87458 -0.00009 0.00000 -0.04807 -0.04819 -1.92277 D56 -2.01353 -0.00097 0.00000 -0.04916 -0.04921 -2.06274 D57 2.19202 -0.00087 0.00000 -0.05290 -0.05301 2.13902 D58 0.15851 -0.00047 0.00000 -0.05046 -0.05068 0.10783 D59 0.57813 0.00072 0.00000 0.03337 0.03360 0.61173 D60 -1.62347 0.00095 0.00000 0.03481 0.03526 -1.58820 D61 2.59455 0.00120 0.00000 0.04009 0.04043 2.63498 Item Value Threshold Converged? Maximum Force 0.008921 0.000015 NO RMS Force 0.001623 0.000010 NO Maximum Displacement 0.132674 0.000060 NO RMS Displacement 0.037134 0.000040 NO Predicted change in Energy=-1.448699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817512 6.354075 -1.598426 2 6 0 -4.358948 4.027034 -0.309851 3 6 0 -5.369639 4.983911 -0.393924 4 6 0 -5.087363 6.182512 -1.054285 5 1 0 -3.619637 7.193243 -2.285094 6 1 0 -4.590903 3.013605 0.057214 7 1 0 -6.401473 4.741579 -0.097604 8 1 0 -5.894812 6.896464 -1.277855 9 6 0 -3.980107 4.769202 -3.090043 10 1 0 -3.003344 5.089838 -3.460687 11 6 0 -4.265641 3.575346 -2.399001 12 1 0 -3.557149 2.767982 -2.194232 13 6 0 -5.229636 5.190686 -3.776801 14 6 0 -5.700310 3.260216 -2.658236 15 8 0 -6.454591 2.360660 -2.323911 16 8 0 -5.537177 6.113078 -4.514944 17 8 0 -6.250026 4.258647 -3.482285 18 6 0 -2.627576 5.744320 -0.940883 19 1 0 -2.189399 6.506750 -0.238425 20 1 0 -1.838565 5.532374 -1.712248 21 6 0 -2.945604 4.473870 -0.164527 22 1 0 -2.768996 4.658030 0.932740 23 1 0 -2.240663 3.655989 -0.467212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714534 0.000000 3 C 2.395261 1.394338 0.000000 4 C 1.392137 2.393920 1.397283 0.000000 5 H 1.102212 3.804345 3.394139 2.165800 0.000000 6 H 3.807626 1.102533 2.166117 3.394683 4.888675 7 H 3.395506 2.174288 1.100550 2.172190 4.305157 8 H 2.170744 3.395517 2.171405 1.100766 2.505799 9 C 2.182471 2.902378 3.040716 2.714364 2.579507 10 H 2.393570 3.590958 3.874998 3.365686 2.487197 11 C 2.926273 2.139457 2.687602 3.046441 3.676884 12 H 3.644562 2.403952 3.381800 3.911528 4.426635 13 C 2.844799 3.759245 3.392081 2.901043 2.971114 14 C 3.773604 2.811080 2.864887 3.389421 4.465102 15 O 4.840235 3.350367 3.432698 4.252977 5.602885 16 O 3.394319 4.839691 4.276201 3.490460 3.133041 17 O 3.722481 3.700561 3.292273 3.308810 4.118745 18 C 1.490004 2.518912 2.897636 2.501085 2.211440 19 H 2.126891 3.295609 3.529468 3.028028 2.589538 20 H 2.145781 3.253474 3.808842 3.377911 2.501771 21 C 2.520211 1.489404 2.487712 2.880670 3.513704 22 H 3.222228 2.114270 2.937615 3.412791 4.183940 23 H 3.323517 2.156286 3.399888 3.851191 4.209327 6 7 8 9 10 6 H 0.000000 7 H 2.507594 0.000000 8 H 4.308038 2.508630 0.000000 9 C 3.655190 3.849475 3.387531 0.000000 10 H 4.382547 4.793630 4.048363 1.092818 0.000000 11 C 2.540540 3.349374 3.865359 1.408673 2.239253 12 H 2.489576 4.047359 4.832058 2.232991 2.702151 13 C 4.455035 3.887337 3.097882 1.486812 2.250883 14 C 2.943683 3.040214 3.894302 2.328646 3.356348 15 O 3.093449 3.260067 4.688401 3.537103 4.544422 16 O 5.604177 4.705413 3.349678 2.502162 2.928957 17 O 4.102545 3.422312 3.455976 2.359460 3.351461 18 C 3.508227 3.994860 3.480779 2.720125 2.630391 19 H 4.249316 4.569160 3.868124 3.789121 3.612910 20 H 4.129232 4.904341 4.301463 2.658374 2.146995 21 C 2.211007 3.466869 3.975713 3.117060 3.353718 22 H 2.605768 3.776702 4.434867 4.202610 4.420812 23 H 2.492250 4.315953 4.950821 3.338285 3.405657 11 12 13 14 15 11 C 0.000000 12 H 1.093493 0.000000 13 C 2.331725 3.342339 0.000000 14 C 1.491572 2.247384 2.280228 0.000000 15 O 2.504516 2.928805 3.408878 1.220620 0.000000 16 O 3.540354 4.527238 1.220756 3.407756 4.441049 17 O 2.361819 3.336578 1.413022 1.406453 2.232942 18 C 3.084447 3.360591 3.888400 4.308337 5.292254 19 H 4.191897 4.435573 4.847182 5.359288 6.303267 20 H 3.192536 3.290547 3.984783 4.579375 5.633968 21 C 2.746401 2.720982 4.333492 3.908957 4.630506 22 H 3.809547 3.737837 5.340248 4.841652 5.428378 23 H 2.799794 2.346122 4.716210 4.114168 4.783554 16 17 18 19 20 16 O 0.000000 17 O 2.239074 0.000000 18 C 4.623383 4.667771 0.000000 19 H 5.445293 5.662622 1.125499 0.000000 20 H 4.676757 4.921016 1.123594 1.801291 0.000000 21 C 5.322536 4.687542 1.522470 2.170232 2.177477 22 H 6.281501 5.636446 2.170366 2.263918 2.937029 23 H 5.769612 5.052609 2.176049 2.860386 2.287491 21 22 23 21 C 0.000000 22 H 1.126543 0.000000 23 H 1.121378 1.800858 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.308626 1.360403 0.321625 2 6 0 1.296042 -1.353553 0.267040 3 6 0 0.833982 -0.715810 1.417675 4 6 0 0.845063 0.681164 1.444919 5 1 0 1.154192 2.447976 0.231041 6 1 0 1.152544 -2.439953 0.145704 7 1 0 0.325306 -1.283741 2.211346 8 1 0 0.349744 1.224211 2.264336 9 6 0 -0.282518 0.711694 -1.023967 10 1 0 0.157236 1.370567 -1.776797 11 6 0 -0.272263 -0.696920 -1.031625 12 1 0 0.122056 -1.330819 -1.830632 13 6 0 -1.471369 1.139629 -0.240312 14 6 0 -1.459696 -1.140563 -0.245515 15 8 0 -1.932116 -2.224960 0.055843 16 8 0 -1.965334 2.215965 0.055902 17 8 0 -2.151373 -0.009103 0.222984 18 6 0 2.389757 0.774685 -0.519922 19 1 0 3.374794 1.170220 -0.145755 20 1 0 2.282322 1.138375 -1.577585 21 6 0 2.421249 -0.747295 -0.497607 22 1 0 3.375797 -1.089431 -0.006811 23 1 0 2.443346 -1.143230 -1.546528 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590098 0.8591942 0.6510512 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 468.7288954784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.008411 -0.001206 -0.002929 Ang= 1.03 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) = -0.511906271697E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.000443458 -0.000844274 -0.000188058 2 6 -0.000885818 -0.000859129 0.000675201 3 6 -0.000676234 0.000975711 -0.000327561 4 6 -0.000238594 0.000146449 0.000120614 5 1 0.000009456 0.000119500 0.000223114 6 1 -0.000032085 -0.000169986 -0.000231144 7 1 0.000011085 -0.000005114 0.000033068 8 1 -0.000001936 0.000001639 0.000062757 9 6 0.000524795 0.001797925 0.001113932 10 1 -0.000473608 -0.001117564 -0.001224354 11 6 -0.000020937 -0.000552511 -0.001102166 12 1 0.000484170 0.000688411 0.001321402 13 6 -0.001281230 -0.001461033 -0.000174457 14 6 0.000133552 -0.000137482 0.000573879 15 8 -0.000036050 -0.000487301 0.000040711 16 8 -0.000274941 -0.000788708 0.000929454 17 8 0.001321587 0.002533339 -0.001423031 18 6 0.000612326 0.000029421 -0.000686285 19 1 -0.000388501 0.000166335 0.000050513 20 1 0.000591477 0.000320774 0.000846415 21 6 0.001033128 0.000205232 -0.000046534 22 1 0.000388843 0.000027286 -0.000004576 23 1 -0.000357027 -0.000588919 -0.000582894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002533339 RMS 0.000730500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002411482 RMS 0.000374522 Search for a saddle point. Step number 36 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 27 28 29 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.26961 -0.00129 0.00428 0.00895 0.01034 Eigenvalues --- 0.01265 0.01444 0.01867 0.01999 0.02123 Eigenvalues --- 0.02306 0.02660 0.03127 0.03468 0.03679 Eigenvalues --- 0.03996 0.04604 0.04742 0.05082 0.05442 Eigenvalues --- 0.06424 0.06697 0.07839 0.08896 0.09205 Eigenvalues --- 0.09735 0.09987 0.11009 0.11476 0.11608 Eigenvalues --- 0.12181 0.15000 0.15424 0.16468 0.17223 Eigenvalues --- 0.19483 0.21398 0.23966 0.26541 0.28441 Eigenvalues --- 0.29564 0.31847 0.32801 0.33108 0.35045 Eigenvalues --- 0.35730 0.36303 0.36776 0.38840 0.39895 Eigenvalues --- 0.40757 0.40934 0.41672 0.42715 0.46367 Eigenvalues --- 0.49157 0.50041 0.55844 0.59645 0.69158 Eigenvalues --- 0.96102 0.98352 1.24133 Eigenvectors required to have negative eigenvalues: A41 R11 R13 A34 R1 1 0.25933 -0.25858 0.23553 0.23095 -0.22901 R4 A20 R7 A16 D29 1 -0.22257 0.20263 0.19636 0.18804 0.18615 RFO step: Lambda0=2.080821209D-06 Lambda=-1.36834877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07718938 RMS(Int)= 0.00439730 Iteration 2 RMS(Cart)= 0.00812180 RMS(Int)= 0.00100953 Iteration 3 RMS(Cart)= 0.00003776 RMS(Int)= 0.00100931 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00100931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63076 0.00019 0.00000 -0.00349 -0.00310 2.62766 R2 2.08288 -0.00005 0.00000 0.00079 0.00079 2.08366 R3 2.81570 0.00041 0.00000 -0.00172 -0.00186 2.81384 R4 2.63492 0.00094 0.00000 -0.00153 -0.00140 2.63351 R5 2.08349 0.00009 0.00000 -0.00079 -0.00079 2.08269 R6 2.81457 0.00156 0.00000 0.01531 0.01501 2.82957 R7 2.64048 -0.00032 0.00000 -0.00009 0.00046 2.64094 R8 2.07974 0.00000 0.00000 0.00053 0.00053 2.08027 R9 2.08015 -0.00001 0.00000 -0.00025 -0.00025 2.07989 R10 2.06513 -0.00039 0.00000 -0.00447 -0.00491 2.06022 R11 2.66201 0.00012 0.00000 -0.00134 -0.00284 2.65916 R12 2.80967 0.00004 0.00000 0.00382 0.00369 2.81336 R13 4.05723 0.00048 0.00000 0.11800 0.11798 4.17521 R14 2.06640 0.00001 0.00000 -0.00049 -0.00117 2.06523 R15 2.81866 -0.00002 0.00000 0.00014 -0.00005 2.81861 R16 4.43353 -0.00088 0.00000 -0.14527 -0.14509 4.28844 R17 2.30689 -0.00109 0.00000 -0.00169 -0.00169 2.30521 R18 2.67023 -0.00241 0.00000 -0.03216 -0.03169 2.63854 R19 2.30664 0.00039 0.00000 -0.00019 -0.00019 2.30645 R20 2.65781 0.00087 0.00000 0.01588 0.01632 2.67413 R21 2.12688 -0.00001 0.00000 -0.00039 -0.00039 2.12650 R22 2.12328 0.00005 0.00000 -0.00405 -0.00382 2.11947 R23 2.87705 0.00028 0.00000 0.00376 0.00418 2.88123 R24 2.12886 0.00006 0.00000 -0.00154 -0.00154 2.12732 R25 2.11910 0.00014 0.00000 -0.00072 -0.00031 2.11879 A1 2.09565 -0.00029 0.00000 -0.00260 -0.00213 2.09352 A2 2.10080 0.00052 0.00000 -0.00404 -0.00564 2.09517 A3 2.02988 -0.00029 0.00000 -0.00153 -0.00075 2.02912 A4 2.09252 0.00004 0.00000 0.00178 0.00204 2.09456 A5 2.08041 -0.00010 0.00000 0.02151 0.01967 2.10007 A6 2.02965 0.00011 0.00000 -0.00487 -0.00441 2.02523 A7 2.06093 -0.00007 0.00000 0.00495 0.00435 2.06528 A8 2.10860 0.00001 0.00000 -0.00427 -0.00400 2.10460 A9 2.10080 0.00006 0.00000 -0.00131 -0.00094 2.09986 A10 2.06543 0.00004 0.00000 -0.00425 -0.00456 2.06087 A11 2.10573 0.00003 0.00000 0.00441 0.00457 2.11030 A12 2.09922 -0.00006 0.00000 -0.00060 -0.00037 2.09885 A13 2.20957 -0.00008 0.00000 -0.00571 -0.00822 2.20135 A14 2.10752 0.00016 0.00000 0.00309 0.00518 2.11270 A15 1.87182 -0.00022 0.00000 -0.00342 -0.00299 1.86882 A16 1.84333 -0.00048 0.00000 0.04278 0.03980 1.88313 A17 2.19725 0.00016 0.00000 0.00644 0.00392 2.20117 A18 1.86373 -0.00024 0.00000 -0.00104 -0.00058 1.86315 A19 2.09411 0.00014 0.00000 -0.00448 -0.00233 2.09178 A20 1.79461 0.00035 0.00000 -0.03080 -0.03416 1.76045 A21 2.35352 0.00025 0.00000 0.00100 0.00122 2.35474 A22 1.90036 0.00062 0.00000 0.00841 0.00789 1.90824 A23 2.02918 -0.00087 0.00000 -0.00921 -0.00899 2.02019 A24 2.34966 -0.00012 0.00000 0.00117 0.00147 2.35113 A25 1.90476 -0.00024 0.00000 -0.00448 -0.00508 1.89968 A26 2.02876 0.00035 0.00000 0.00329 0.00359 2.03234 A27 1.88402 0.00008 0.00000 0.00069 0.00075 1.88476 A28 1.88507 -0.00010 0.00000 -0.00875 -0.00795 1.87712 A29 1.91244 0.00043 0.00000 0.01431 0.01438 1.92682 A30 1.98199 -0.00027 0.00000 -0.00441 -0.00753 1.97446 A31 1.85758 -0.00010 0.00000 0.00641 0.00573 1.86331 A32 1.90534 0.00007 0.00000 0.00525 0.00581 1.91116 A33 1.91703 -0.00002 0.00000 -0.01204 -0.00956 1.90747 A34 1.78953 0.00019 0.00000 -0.05830 -0.05934 1.73018 A35 1.98102 -0.00010 0.00000 0.00711 0.00371 1.98473 A36 1.86800 0.00004 0.00000 0.00267 0.00380 1.87180 A37 1.92985 0.00008 0.00000 -0.02000 -0.01997 1.90988 A38 1.90447 -0.00002 0.00000 0.00394 0.00441 1.90889 A39 1.91735 0.00010 0.00000 0.00030 0.00299 1.92034 A40 1.85833 -0.00010 0.00000 0.00642 0.00547 1.86380 A41 1.69311 -0.00015 0.00000 0.07683 0.07701 1.77012 D1 2.93783 0.00009 0.00000 -0.00531 -0.00465 2.93318 D2 -0.03296 0.00006 0.00000 -0.00234 -0.00220 -0.03516 D3 -0.57262 -0.00018 0.00000 -0.03110 -0.03038 -0.60300 D4 2.73977 -0.00021 0.00000 -0.02813 -0.02793 2.71184 D5 -1.61758 0.00026 0.00000 0.11760 0.11789 -1.49969 D6 2.64891 0.00022 0.00000 0.10721 0.10786 2.75678 D7 0.49817 0.00011 0.00000 0.11523 0.11489 0.61306 D8 1.16851 0.00000 0.00000 0.09256 0.09285 1.26136 D9 -0.84818 -0.00005 0.00000 0.08216 0.08282 -0.76536 D10 -2.99892 -0.00016 0.00000 0.09019 0.08985 -2.90908 D11 -2.97045 0.00009 0.00000 0.00190 0.00147 -2.96899 D12 0.00012 0.00008 0.00000 -0.00237 -0.00244 -0.00232 D13 0.60700 -0.00009 0.00000 -0.04408 -0.04494 0.56206 D14 -2.70561 -0.00010 0.00000 -0.04835 -0.04885 -2.75446 D15 -0.63060 0.00012 0.00000 0.12939 0.13008 -0.50052 D16 1.47157 0.00005 0.00000 0.14049 0.14055 1.61212 D17 -2.79439 -0.00001 0.00000 0.13924 0.13881 -2.65559 D18 2.93153 -0.00004 0.00000 0.08371 0.08416 3.01570 D19 -1.24948 -0.00011 0.00000 0.09481 0.09463 -1.15485 D20 0.76774 -0.00017 0.00000 0.09356 0.09289 0.86063 D21 0.00624 -0.00007 0.00000 -0.00716 -0.00734 -0.00110 D22 2.97769 -0.00003 0.00000 -0.00960 -0.00927 2.96842 D23 -2.96513 -0.00005 0.00000 -0.00262 -0.00313 -2.96826 D24 0.00633 -0.00001 0.00000 -0.00506 -0.00507 0.00126 D25 -1.20671 -0.00024 0.00000 -0.12603 -0.12438 -1.33109 D26 2.44722 0.00019 0.00000 -0.10985 -0.10867 2.33855 D27 -0.07584 0.00041 0.00000 0.00020 0.00019 -0.07565 D28 -2.68705 0.00027 0.00000 0.00034 -0.00072 -2.68778 D29 2.60890 0.00011 0.00000 -0.01252 -0.01149 2.59742 D30 -0.00231 -0.00003 0.00000 -0.01238 -0.01239 -0.01470 D31 -0.39583 -0.00044 0.00000 -0.02551 -0.02590 -0.42173 D32 2.72681 -0.00032 0.00000 -0.01176 -0.01227 2.71454 D33 -3.11268 -0.00010 0.00000 -0.01106 -0.01088 -3.12356 D34 0.00996 0.00002 0.00000 0.00269 0.00275 0.01271 D35 -0.40645 0.00049 0.00000 0.16483 0.16300 -0.24345 D36 1.31019 0.00000 0.00000 -0.11916 -0.12088 1.18931 D37 -2.42476 0.00006 0.00000 -0.11779 -0.11905 -2.54381 D38 3.13119 -0.00007 0.00000 0.01378 0.01352 -3.13847 D39 -0.00611 0.00004 0.00000 0.01848 0.01833 0.01222 D40 0.48243 -0.00022 0.00000 0.01002 0.01045 0.49289 D41 -2.65487 -0.00011 0.00000 0.01472 0.01526 -2.63961 D42 0.30761 0.00039 0.00000 0.15374 0.15603 0.46364 D43 -0.01377 0.00001 0.00000 0.00894 0.00883 -0.00494 D44 3.11284 0.00011 0.00000 0.01990 0.01963 3.13247 D45 0.01235 -0.00003 0.00000 -0.01677 -0.01662 -0.00427 D46 -3.12584 0.00006 0.00000 -0.01303 -0.01281 -3.13864 D47 -0.55646 0.00018 0.00000 -0.09743 -0.09663 -0.65310 D48 -2.59059 0.00014 0.00000 -0.09790 -0.09783 -2.68842 D49 1.63216 0.00012 0.00000 -0.10142 -0.10289 1.52927 D50 0.08549 -0.00001 0.00000 -0.15349 -0.15313 -0.06764 D51 -1.99595 0.00003 0.00000 -0.16416 -0.16345 -2.15940 D52 2.25605 0.00010 0.00000 -0.17433 -0.17433 2.08172 D53 2.18985 -0.00026 0.00000 -0.16383 -0.16410 2.02575 D54 0.10842 -0.00023 0.00000 -0.17449 -0.17442 -0.06601 D55 -1.92277 -0.00015 0.00000 -0.18466 -0.18531 -2.10808 D56 -2.06274 -0.00036 0.00000 -0.15990 -0.15932 -2.22205 D57 2.13902 -0.00032 0.00000 -0.17057 -0.16964 1.96937 D58 0.10783 -0.00024 0.00000 -0.18074 -0.18053 -0.07269 D59 0.61173 0.00023 0.00000 -0.09570 -0.09628 0.51544 D60 -1.58820 0.00022 0.00000 -0.09069 -0.08896 -1.67717 D61 2.63498 0.00026 0.00000 -0.09916 -0.09895 2.53603 Item Value Threshold Converged? Maximum Force 0.002411 0.000015 NO RMS Force 0.000375 0.000010 NO Maximum Displacement 0.327542 0.000060 NO RMS Displacement 0.077025 0.000040 NO Predicted change in Energy=-8.183740D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.846891 6.344027 -1.610283 2 6 0 -4.335505 4.035366 -0.270960 3 6 0 -5.359535 4.976151 -0.362599 4 6 0 -5.108176 6.164954 -1.052990 5 1 0 -3.671464 7.167638 -2.322097 6 1 0 -4.546747 3.027049 0.120610 7 1 0 -6.383536 4.721830 -0.048631 8 1 0 -5.932700 6.855656 -1.286399 9 6 0 -3.959375 4.723340 -3.064395 10 1 0 -2.960119 4.993751 -3.406370 11 6 0 -4.310942 3.546934 -2.376939 12 1 0 -3.645131 2.710982 -2.148350 13 6 0 -5.171734 5.179849 -3.798018 14 6 0 -5.750287 3.290366 -2.672167 15 8 0 -6.553988 2.431766 -2.345760 16 8 0 -5.427088 6.109466 -4.545463 17 8 0 -6.226630 4.302659 -3.538678 18 6 0 -2.643598 5.800962 -0.921557 19 1 0 -2.306551 6.568898 -0.171251 20 1 0 -1.801579 5.669964 -1.650784 21 6 0 -2.906030 4.477155 -0.212111 22 1 0 -2.631561 4.575412 0.875215 23 1 0 -2.249907 3.675238 -0.640540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713383 0.000000 3 C 2.390794 1.393596 0.000000 4 C 1.390497 2.396608 1.397524 0.000000 5 H 1.102627 3.802530 3.389961 2.163365 0.000000 6 H 3.806328 1.102113 2.166359 3.396908 4.886452 7 H 3.391880 2.171426 1.100833 2.172070 4.301855 8 H 2.171926 3.396496 2.171282 1.100632 2.506629 9 C 2.180303 2.901389 3.053533 2.728323 2.570699 10 H 2.415686 3.555416 3.875829 3.394741 2.531293 11 C 2.937147 2.162016 2.683239 3.040140 3.677150 12 H 3.678212 2.399000 3.355455 3.907715 4.460119 13 C 2.810108 3.801218 3.446574 2.917131 2.894902 14 C 3.751715 2.884862 2.885943 3.361145 4.413308 15 O 4.814052 3.434821 3.439992 4.206937 5.544185 16 O 3.341754 4.874917 4.334204 3.507442 3.024119 17 O 3.680904 3.784941 3.360495 3.301171 4.027040 18 C 1.489018 2.530446 2.892933 2.494776 2.210389 19 H 2.119912 3.247365 3.448792 2.964748 2.616794 20 H 2.153904 3.316114 3.847057 3.396462 2.488002 21 C 2.515018 1.497344 2.508252 2.899169 3.503801 22 H 3.283706 2.123392 3.022352 3.518272 4.245448 23 H 3.257790 2.148488 3.382219 3.812938 4.128597 6 7 8 9 10 6 H 0.000000 7 H 2.504939 0.000000 8 H 4.307990 2.507696 0.000000 9 C 3.656045 3.869288 3.406179 0.000000 10 H 4.338766 4.802930 4.098439 1.090221 0.000000 11 C 2.561959 3.331223 3.842788 1.407169 2.231083 12 H 2.461907 3.993894 4.811887 2.233265 2.694975 13 C 4.514510 3.966881 3.113780 1.488764 2.253722 14 C 3.052450 3.055002 3.829481 2.326934 3.350465 15 O 3.235175 3.248115 4.591193 3.535500 4.539225 16 O 5.661142 4.802273 3.381411 2.503815 2.937395 17 O 4.223692 3.518629 3.417156 2.354222 3.341439 18 C 3.521744 3.989193 3.473280 2.735743 2.631742 19 H 4.200994 4.477555 3.804568 3.808962 3.657079 20 H 4.202236 4.945724 4.313328 2.747813 2.209425 21 C 2.214828 3.489934 3.996509 3.050519 3.236214 22 H 2.575809 3.866814 4.557368 4.159988 4.314502 23 H 2.504989 4.304950 4.908682 3.145770 3.145265 11 12 13 14 15 11 C 0.000000 12 H 1.092874 0.000000 13 C 2.329558 3.338746 0.000000 14 C 1.491544 2.245385 2.274293 0.000000 15 O 2.505160 2.928888 3.401712 1.220521 0.000000 16 O 3.537633 4.524513 1.219863 3.400150 4.431036 17 O 2.364449 3.336253 1.396254 1.415090 2.242868 18 C 3.158925 3.472184 3.879598 4.361106 5.354529 19 H 4.244396 4.536984 4.826196 5.372399 6.315462 20 H 3.366223 3.521623 4.026012 4.722077 5.792608 21 C 2.743276 2.722986 4.299525 3.943367 4.695069 22 H 3.801919 3.693963 5.353217 4.895070 5.509567 23 H 2.698037 2.269345 4.557477 4.065501 4.793653 16 17 18 19 20 16 O 0.000000 17 O 2.217530 0.000000 18 C 4.579921 4.683199 0.000000 19 H 5.392824 5.642909 1.125293 0.000000 20 H 4.660111 5.001474 1.121575 1.803357 0.000000 21 C 5.272391 4.703496 1.524680 2.176334 2.170803 22 H 6.289041 5.699243 2.174973 2.274799 2.875341 23 H 5.591812 4.960563 2.180061 2.932014 2.280466 21 22 23 21 C 0.000000 22 H 1.125729 0.000000 23 H 1.121214 1.803742 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.280086 1.329592 0.379605 2 6 0 1.344010 -1.378200 0.217667 3 6 0 0.867296 -0.796979 1.391138 4 6 0 0.833694 0.597661 1.474362 5 1 0 1.088198 2.414132 0.327275 6 1 0 1.232994 -2.462582 0.055046 7 1 0 0.376271 -1.411532 2.161237 8 1 0 0.316786 1.090949 2.311538 9 6 0 -0.265263 0.694007 -1.020985 10 1 0 0.193813 1.330134 -1.778067 11 6 0 -0.294505 -0.712849 -1.026074 12 1 0 0.080161 -1.362096 -1.821359 13 6 0 -1.452972 1.153154 -0.249656 14 6 0 -1.493055 -1.120753 -0.237535 15 8 0 -1.990587 -2.189847 0.077380 16 8 0 -1.918110 2.240507 0.049305 17 8 0 -2.164192 0.042439 0.208604 18 6 0 2.407083 0.819208 -0.448985 19 1 0 3.364786 1.157285 0.035570 20 1 0 2.381224 1.280654 -1.470909 21 6 0 2.412585 -0.699634 -0.582166 22 1 0 3.401967 -1.102053 -0.226572 23 1 0 2.313145 -0.990913 -1.660307 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2605156 0.8530991 0.6486333 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 468.3773755704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.010983 -0.000865 0.003704 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509695336310E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001005422 0.002843593 -0.000491929 2 6 0.001558173 0.003521901 0.000490394 3 6 0.001692908 -0.002994978 0.001599470 4 6 -0.000021365 0.000047520 -0.000839393 5 1 0.000028258 0.000095946 0.000056244 6 1 0.000123154 0.000098320 -0.000110154 7 1 0.000140266 0.000223190 0.000340888 8 1 0.000024008 -0.000038246 -0.000240429 9 6 -0.001231975 -0.001044248 -0.000160155 10 1 0.001093364 0.000690356 -0.000676084 11 6 0.000251182 -0.000018897 -0.003071482 12 1 0.000459799 0.000338986 0.001518076 13 6 0.006173718 0.004221686 -0.000103597 14 6 -0.001354120 0.000697676 0.000028603 15 8 0.000818079 0.001864277 -0.001350220 16 8 0.001064670 0.004485385 -0.003041403 17 8 -0.006632433 -0.011228324 0.005865962 18 6 -0.001107312 -0.004013953 0.000476457 19 1 0.000053370 -0.000157267 0.000270369 20 1 0.000520194 0.000981575 -0.000412025 21 6 -0.005765212 -0.000726036 0.000342806 22 1 0.000274525 0.000308091 -0.000442981 23 1 0.000831328 -0.000196552 -0.000049419 ------------------------------------------------------------------- Cartesian Forces: Max 0.011228324 RMS 0.002437519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010975559 RMS 0.001419019 Search for a saddle point. Step number 37 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 19 20 21 23 24 25 26 27 30 31 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27367 0.00079 0.00418 0.00806 0.00831 Eigenvalues --- 0.01217 0.01377 0.01648 0.01885 0.02079 Eigenvalues --- 0.02303 0.02673 0.03127 0.03344 0.03654 Eigenvalues --- 0.03985 0.04653 0.04716 0.04942 0.05605 Eigenvalues --- 0.06413 0.06689 0.07872 0.08891 0.09212 Eigenvalues --- 0.09732 0.09997 0.11019 0.11512 0.11610 Eigenvalues --- 0.12202 0.15021 0.15758 0.16470 0.17379 Eigenvalues --- 0.19677 0.21375 0.24455 0.26592 0.28782 Eigenvalues --- 0.29925 0.31907 0.32933 0.33327 0.35059 Eigenvalues --- 0.35783 0.36310 0.36851 0.38970 0.40006 Eigenvalues --- 0.40765 0.40988 0.41788 0.42814 0.46553 Eigenvalues --- 0.49219 0.50306 0.56015 0.59752 0.69295 Eigenvalues --- 0.96118 0.98444 1.26235 Eigenvectors required to have negative eigenvalues: A41 R11 R1 R13 R4 1 0.27258 -0.26026 -0.22956 0.22569 -0.22442 A34 A16 R7 R16 D29 1 0.22077 0.21045 0.19834 0.19176 0.18933 RFO step: Lambda0=3.615161847D-05 Lambda=-9.74605719D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03684190 RMS(Int)= 0.00078612 Iteration 2 RMS(Cart)= 0.00137210 RMS(Int)= 0.00017011 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00017011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62766 0.00020 0.00000 0.00601 0.00605 2.63371 R2 2.08366 0.00004 0.00000 -0.00056 -0.00056 2.08310 R3 2.81384 -0.00021 0.00000 0.00255 0.00255 2.81639 R4 2.63351 -0.00254 0.00000 -0.00131 -0.00131 2.63220 R5 2.08269 -0.00015 0.00000 0.00043 0.00043 2.08313 R6 2.82957 -0.00379 0.00000 -0.01468 -0.01472 2.81485 R7 2.64094 0.00153 0.00000 -0.00083 -0.00078 2.64016 R8 2.08027 -0.00008 0.00000 -0.00026 -0.00026 2.08001 R9 2.07989 0.00001 0.00000 -0.00014 -0.00014 2.07976 R10 2.06022 0.00137 0.00000 0.00479 0.00497 2.06519 R11 2.65916 0.00048 0.00000 0.00240 0.00275 2.66191 R12 2.81336 -0.00019 0.00000 0.00004 0.00007 2.81342 R13 4.17521 0.00056 0.00000 0.05712 0.05712 4.23233 R14 2.06523 0.00017 0.00000 -0.00108 -0.00096 2.06427 R15 2.81861 0.00009 0.00000 -0.00360 -0.00358 2.81503 R16 4.28844 -0.00027 0.00000 -0.06359 -0.06363 4.22481 R17 2.30521 0.00506 0.00000 0.00159 0.00159 2.30680 R18 2.63854 0.01098 0.00000 0.02695 0.02688 2.66541 R19 2.30645 -0.00221 0.00000 0.00010 0.00010 2.30655 R20 2.67413 -0.00384 0.00000 -0.01356 -0.01364 2.66050 R21 2.12650 0.00009 0.00000 0.00152 0.00152 2.12802 R22 2.11947 0.00085 0.00000 0.00113 0.00100 2.12047 R23 2.88123 -0.00105 0.00000 -0.00351 -0.00381 2.87742 R24 2.12732 -0.00033 0.00000 0.00074 0.00074 2.12806 R25 2.11879 0.00107 0.00000 0.00201 0.00196 2.12075 A1 2.09352 0.00071 0.00000 0.00115 0.00119 2.09471 A2 2.09517 -0.00170 0.00000 -0.00701 -0.00707 2.08810 A3 2.02912 0.00099 0.00000 0.00202 0.00199 2.03111 A4 2.09456 -0.00005 0.00000 -0.00098 -0.00090 2.09367 A5 2.10007 0.00034 0.00000 -0.00293 -0.00304 2.09704 A6 2.02523 -0.00034 0.00000 0.00195 0.00196 2.02719 A7 2.06528 0.00007 0.00000 -0.00092 -0.00104 2.06424 A8 2.10460 0.00005 0.00000 0.00173 0.00179 2.10639 A9 2.09986 -0.00010 0.00000 -0.00022 -0.00018 2.09968 A10 2.06087 0.00006 0.00000 0.00142 0.00135 2.06222 A11 2.11030 -0.00018 0.00000 -0.00255 -0.00252 2.10778 A12 2.09885 0.00018 0.00000 0.00216 0.00218 2.10102 A13 2.20135 -0.00035 0.00000 -0.00084 -0.00054 2.20081 A14 2.11270 0.00000 0.00000 -0.00772 -0.00815 2.10455 A15 1.86882 0.00047 0.00000 -0.00038 -0.00043 1.86839 A16 1.88313 0.00024 0.00000 -0.04041 -0.04031 1.84282 A17 2.20117 0.00005 0.00000 0.00327 0.00340 2.20457 A18 1.86315 0.00134 0.00000 0.00361 0.00348 1.86663 A19 2.09178 -0.00092 0.00000 0.00750 0.00710 2.09888 A20 1.76045 0.00032 0.00000 0.04111 0.04091 1.80137 A21 2.35474 -0.00131 0.00000 -0.00247 -0.00251 2.35224 A22 1.90824 -0.00248 0.00000 -0.00647 -0.00640 1.90185 A23 2.02019 0.00378 0.00000 0.00891 0.00888 2.02907 A24 2.35113 0.00069 0.00000 0.00061 0.00058 2.35171 A25 1.89968 0.00092 0.00000 0.00384 0.00391 1.90359 A26 2.03234 -0.00162 0.00000 -0.00446 -0.00450 2.02784 A27 1.88476 -0.00026 0.00000 -0.00050 -0.00053 1.88423 A28 1.87712 -0.00031 0.00000 -0.00375 -0.00386 1.87326 A29 1.92682 -0.00059 0.00000 -0.00740 -0.00723 1.91959 A30 1.97446 0.00078 0.00000 0.00626 0.00619 1.98065 A31 1.86331 -0.00017 0.00000 -0.00279 -0.00266 1.86065 A32 1.91116 -0.00050 0.00000 -0.00824 -0.00797 1.90318 A33 1.90747 0.00070 0.00000 0.01493 0.01450 1.92196 A34 1.73018 0.00159 0.00000 -0.00002 -0.00040 1.72978 A35 1.98473 0.00051 0.00000 -0.00110 -0.00124 1.98349 A36 1.87180 -0.00045 0.00000 0.00484 0.00478 1.87658 A37 1.90988 0.00138 0.00000 0.00761 0.00786 1.91774 A38 1.90889 -0.00003 0.00000 -0.00569 -0.00546 1.90342 A39 1.92034 -0.00133 0.00000 0.00057 0.00018 1.92052 A40 1.86380 -0.00009 0.00000 -0.00661 -0.00653 1.85727 A41 1.77012 0.00185 0.00000 -0.01272 -0.01306 1.75705 D1 2.93318 0.00067 0.00000 0.01802 0.01791 2.95109 D2 -0.03516 0.00027 0.00000 0.01105 0.01102 -0.02414 D3 -0.60300 0.00090 0.00000 0.00741 0.00729 -0.59572 D4 2.71184 0.00050 0.00000 0.00044 0.00040 2.71224 D5 -1.49969 -0.00014 0.00000 -0.01049 -0.01052 -1.51021 D6 2.75678 0.00055 0.00000 -0.00107 -0.00138 2.75540 D7 0.61306 -0.00049 0.00000 -0.01949 -0.01933 0.59374 D8 1.26136 0.00004 0.00000 -0.02082 -0.02084 1.24051 D9 -0.76536 0.00074 0.00000 -0.01140 -0.01170 -0.77706 D10 -2.90908 -0.00030 0.00000 -0.02982 -0.02965 -2.93873 D11 -2.96899 0.00008 0.00000 0.01218 0.01230 -2.95669 D12 -0.00232 0.00020 0.00000 0.01598 0.01602 0.01370 D13 0.56206 0.00034 0.00000 0.01753 0.01763 0.57970 D14 -2.75446 0.00046 0.00000 0.02133 0.02136 -2.73310 D15 -0.50052 -0.00025 0.00000 -0.03010 -0.03020 -0.53072 D16 1.61212 -0.00029 0.00000 -0.03457 -0.03452 1.57760 D17 -2.65559 0.00007 0.00000 -0.03585 -0.03556 -2.69114 D18 3.01570 -0.00006 0.00000 -0.02438 -0.02450 2.99120 D19 -1.15485 -0.00010 0.00000 -0.02885 -0.02882 -1.18367 D20 0.86063 0.00026 0.00000 -0.03013 -0.02986 0.83077 D21 -0.00110 -0.00011 0.00000 -0.00236 -0.00238 -0.00348 D22 2.96842 0.00026 0.00000 0.00408 0.00400 2.97242 D23 -2.96826 -0.00023 0.00000 -0.00636 -0.00629 -2.97455 D24 0.00126 0.00013 0.00000 0.00008 0.00009 0.00135 D25 -1.33109 0.00095 0.00000 0.03178 0.03200 -1.29909 D26 2.33855 0.00052 0.00000 0.05403 0.05416 2.39270 D27 -0.07565 0.00041 0.00000 0.05745 0.05752 -0.01814 D28 -2.68778 -0.00027 0.00000 0.02770 0.02779 -2.65998 D29 2.59742 0.00071 0.00000 0.03585 0.03581 2.63323 D30 -0.01470 0.00003 0.00000 0.00610 0.00608 -0.00862 D31 -0.42173 0.00021 0.00000 -0.01324 -0.01310 -0.43483 D32 2.71454 0.00006 0.00000 -0.01790 -0.01772 2.69682 D33 -3.12356 0.00005 0.00000 0.00494 0.00486 -3.11870 D34 0.01271 -0.00010 0.00000 0.00028 0.00024 0.01294 D35 -0.24345 -0.00078 0.00000 -0.05068 -0.05018 -0.29363 D36 1.18931 -0.00010 0.00000 0.03449 0.03438 1.22369 D37 -2.54381 0.00131 0.00000 0.06648 0.06650 -2.47730 D38 -3.13847 0.00017 0.00000 -0.01218 -0.01211 3.13261 D39 0.01222 0.00002 0.00000 -0.01060 -0.01060 0.00162 D40 0.49289 -0.00075 0.00000 -0.03826 -0.03842 0.45446 D41 -2.63961 -0.00090 0.00000 -0.03668 -0.03691 -2.67652 D42 0.46364 0.00024 0.00000 -0.05964 -0.06000 0.40364 D43 -0.00494 0.00010 0.00000 -0.00702 -0.00696 -0.01189 D44 3.13247 -0.00003 0.00000 -0.01072 -0.01064 3.12182 D45 -0.00427 -0.00006 0.00000 0.01085 0.01078 0.00651 D46 -3.13864 -0.00019 0.00000 0.01208 0.01196 -3.12669 D47 -0.65310 -0.00129 0.00000 0.02738 0.02716 -0.62594 D48 -2.68842 -0.00052 0.00000 0.03729 0.03695 -2.65146 D49 1.52927 -0.00021 0.00000 0.04068 0.04021 1.56948 D50 -0.06764 -0.00028 0.00000 0.02696 0.02701 -0.04063 D51 -2.15940 -0.00001 0.00000 0.02554 0.02559 -2.13380 D52 2.08172 0.00088 0.00000 0.03656 0.03657 2.11829 D53 2.02575 -0.00051 0.00000 0.02056 0.02058 2.04633 D54 -0.06601 -0.00024 0.00000 0.01914 0.01916 -0.04685 D55 -2.10808 0.00066 0.00000 0.03016 0.03013 -2.07794 D56 -2.22205 -0.00059 0.00000 0.02105 0.02106 -2.20100 D57 1.96937 -0.00032 0.00000 0.01963 0.01964 1.98901 D58 -0.07269 0.00057 0.00000 0.03065 0.03061 -0.04209 D59 0.51544 0.00081 0.00000 0.04070 0.04095 0.55639 D60 -1.67717 0.00011 0.00000 0.03637 0.03684 -1.64033 D61 2.53603 0.00092 0.00000 0.04668 0.04700 2.58303 Item Value Threshold Converged? Maximum Force 0.010976 0.000015 NO RMS Force 0.001419 0.000010 NO Maximum Displacement 0.127536 0.000060 NO RMS Displacement 0.036856 0.000040 NO Predicted change in Energy=-4.995988D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826570 6.341659 -1.619827 2 6 0 -4.354248 4.038128 -0.284163 3 6 0 -5.365060 4.991917 -0.377573 4 6 0 -5.095145 6.176904 -1.066682 5 1 0 -3.632876 7.172839 -2.317502 6 1 0 -4.583099 3.028873 0.095563 7 1 0 -6.392772 4.753887 -0.063440 8 1 0 -5.906995 6.882398 -1.299937 9 6 0 -3.969777 4.751668 -3.076604 10 1 0 -2.985029 5.037382 -3.454711 11 6 0 -4.282062 3.561821 -2.390337 12 1 0 -3.589551 2.750960 -2.153276 13 6 0 -5.207109 5.187028 -3.780871 14 6 0 -5.717188 3.268217 -2.661018 15 8 0 -6.489278 2.381280 -2.333875 16 8 0 -5.494577 6.115604 -4.519268 17 8 0 -6.242034 4.271496 -3.497724 18 6 0 -2.638855 5.772030 -0.922650 19 1 0 -2.291188 6.536950 -0.172901 20 1 0 -1.797215 5.631624 -1.651379 21 6 0 -2.929340 4.463872 -0.199568 22 1 0 -2.675072 4.582253 0.891064 23 1 0 -2.264035 3.650623 -0.593838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714534 0.000000 3 C 2.394149 1.392903 0.000000 4 C 1.393699 2.394916 1.397110 0.000000 5 H 1.102329 3.805424 3.394143 2.166719 0.000000 6 H 3.806501 1.102343 2.165378 3.394569 4.888585 7 H 3.395402 2.171776 1.100696 2.171476 4.306873 8 H 2.173222 3.395981 2.172180 1.100559 2.508269 9 C 2.161198 2.907694 3.047836 2.708790 2.559650 10 H 2.403357 3.595225 3.890423 3.384344 2.504620 11 C 2.920386 2.160567 2.696160 3.041681 3.669632 12 H 3.637837 2.394817 3.365627 3.896741 4.425139 13 C 2.812325 3.778135 3.412544 2.891231 2.926278 14 C 3.755603 2.846016 2.882578 3.374804 4.439418 15 O 4.825399 3.391875 3.450567 4.237469 5.578381 16 O 3.352626 4.853078 4.293377 3.476156 3.071066 17 O 3.694122 3.734323 3.320156 3.294830 4.076570 18 C 1.490369 2.521241 2.887538 2.493597 2.212681 19 H 2.118757 3.242331 3.446404 2.964903 2.608409 20 H 2.150216 3.308614 3.842047 3.393456 2.487713 21 C 2.519572 1.489557 2.498650 2.894318 3.509859 22 H 3.275063 2.120582 3.002216 3.497490 4.233607 23 H 3.276559 2.148267 3.385586 3.823723 4.153402 6 7 8 9 10 6 H 0.000000 7 H 2.505169 0.000000 8 H 4.306945 2.509076 0.000000 9 C 3.661534 3.866533 3.383692 0.000000 10 H 4.380911 4.815995 4.072471 1.092852 0.000000 11 C 2.560148 3.360145 3.854298 1.408623 2.234383 12 H 2.474197 4.029539 4.813264 2.236054 2.699427 13 C 4.480375 3.925902 3.085313 1.488799 2.250869 14 C 2.990348 3.067742 3.866636 2.329546 3.350311 15 O 3.155165 3.285339 4.654906 3.538117 4.537721 16 O 5.626311 4.745044 3.334990 2.503321 2.931497 17 O 4.148239 3.471272 3.429188 2.360310 3.346119 18 C 3.513083 3.983309 3.472175 2.729838 2.659113 19 H 4.198992 4.473733 3.803104 3.799525 3.674289 20 H 4.193718 4.940762 4.310248 2.743285 2.239650 21 C 2.209354 3.478219 3.990803 3.072893 3.305748 22 H 2.585803 3.842113 4.531719 4.177004 4.380523 23 H 2.497980 4.306389 4.920782 3.207177 3.259989 11 12 13 14 15 11 C 0.000000 12 H 1.092366 0.000000 13 C 2.330364 3.346638 0.000000 14 C 1.489650 2.247709 2.279493 0.000000 15 O 2.503731 2.928770 3.407342 1.220575 0.000000 16 O 3.538976 4.532976 1.220706 3.407384 4.439657 17 O 2.360389 3.339946 1.410476 1.407874 2.233515 18 C 3.120779 3.397812 3.886848 4.332105 5.321137 19 H 4.210938 4.465574 4.831390 5.349095 6.289941 20 H 3.317319 3.429663 4.044722 4.687350 5.748564 21 C 2.728190 2.680844 4.305452 3.906459 4.643880 22 H 3.793586 3.668503 5.348266 4.857823 5.458267 23 H 2.703281 2.235673 4.602108 4.042738 4.742535 16 17 18 19 20 16 O 0.000000 17 O 2.236735 0.000000 18 C 4.605307 4.676057 0.000000 19 H 5.415731 5.638787 1.126099 0.000000 20 H 4.704201 5.001536 1.122105 1.802644 0.000000 21 C 5.288523 4.678546 1.522664 2.169240 2.180162 22 H 6.290666 5.664032 2.169433 2.258369 2.887184 23 H 5.649914 4.964123 2.179214 2.916986 2.293617 21 22 23 21 C 0.000000 22 H 1.126120 0.000000 23 H 1.122253 1.800505 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287867 1.348647 0.326635 2 6 0 1.317586 -1.365027 0.265106 3 6 0 0.850638 -0.737213 1.417490 4 6 0 0.832912 0.659422 1.449302 5 1 0 1.123277 2.435367 0.242497 6 1 0 1.183546 -2.451718 0.137447 7 1 0 0.358037 -1.317152 2.212819 8 1 0 0.327746 1.191092 2.269890 9 6 0 -0.269967 0.701716 -1.024442 10 1 0 0.161257 1.344060 -1.796300 11 6 0 -0.282682 -0.706843 -1.028720 12 1 0 0.121477 -1.355041 -1.809592 13 6 0 -1.458211 1.146640 -0.245570 14 6 0 -1.473356 -1.132798 -0.241373 15 8 0 -1.961416 -2.209103 0.063862 16 8 0 -1.934977 2.230458 0.051340 17 8 0 -2.153765 0.010735 0.218503 18 6 0 2.404355 0.783497 -0.482847 19 1 0 3.367634 1.131321 -0.014647 20 1 0 2.379806 1.209907 -1.520484 21 6 0 2.401491 -0.738029 -0.541618 22 1 0 3.383548 -1.123089 -0.147363 23 1 0 2.331152 -1.081535 -1.607690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585265 0.8590589 0.6512504 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 468.7155034576 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.008380 0.000650 -0.001230 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) = -0.514560291822E-01 A.U. after 15 cycles NFock= 14 Conv=0.27D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441280 -0.000145154 0.000149172 2 6 -0.000744738 -0.000479684 -0.000554718 3 6 -0.000412697 0.000581254 0.000078726 4 6 0.000106333 0.000028871 0.000100822 5 1 -0.000000451 -0.000010387 0.000026205 6 1 -0.000111607 -0.000065211 0.000059254 7 1 0.000015965 0.000048873 0.000134944 8 1 -0.000040934 -0.000110851 -0.000128317 9 6 -0.000008481 0.000432623 -0.000290052 10 1 0.000011415 -0.000029340 -0.000057196 11 6 -0.000135327 0.000188398 0.000398580 12 1 0.000540087 -0.000156859 0.000073139 13 6 -0.000645302 -0.000440463 -0.000009999 14 6 0.000067731 -0.000256394 0.000156668 15 8 -0.000036287 -0.000256437 0.000110968 16 8 -0.000065459 -0.000464460 0.000364089 17 8 0.000536453 0.001275708 -0.000684049 18 6 -0.000170020 0.000053635 -0.000325110 19 1 0.000279220 0.000027889 -0.000060521 20 1 0.000234515 -0.000247140 0.000208331 21 6 0.000634607 -0.000019717 0.000355647 22 1 0.000017371 0.000058848 0.000009228 23 1 0.000368889 -0.000014001 -0.000115811 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275708 RMS 0.000325986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001207428 RMS 0.000213607 Search for a saddle point. Step number 38 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 19 20 23 24 25 26 27 30 31 32 33 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27149 -0.00131 0.00451 0.00686 0.00927 Eigenvalues --- 0.01209 0.01423 0.01606 0.01862 0.02042 Eigenvalues --- 0.02301 0.02675 0.03121 0.03421 0.03756 Eigenvalues --- 0.03998 0.04636 0.04718 0.04882 0.05564 Eigenvalues --- 0.06405 0.06689 0.07861 0.08879 0.09210 Eigenvalues --- 0.09761 0.10018 0.11016 0.11517 0.11618 Eigenvalues --- 0.12207 0.14930 0.15710 0.16463 0.17352 Eigenvalues --- 0.19623 0.21442 0.24363 0.26593 0.29185 Eigenvalues --- 0.29955 0.31918 0.32973 0.33279 0.35057 Eigenvalues --- 0.35788 0.36310 0.36896 0.39289 0.40069 Eigenvalues --- 0.40785 0.40982 0.41760 0.42859 0.46526 Eigenvalues --- 0.49171 0.50239 0.56050 0.59723 0.69270 Eigenvalues --- 0.96153 0.98602 1.25665 Eigenvectors required to have negative eigenvalues: A41 R11 R1 A34 R4 1 0.26892 -0.25898 -0.22847 0.22498 -0.22388 R13 A16 R7 R16 A20 1 0.22094 0.20266 0.19753 0.19168 0.18696 RFO step: Lambda0=1.017496693D-06 Lambda=-1.41862099D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08966487 RMS(Int)= 0.00476978 Iteration 2 RMS(Cart)= 0.01012302 RMS(Int)= 0.00078100 Iteration 3 RMS(Cart)= 0.00005053 RMS(Int)= 0.00078059 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00078059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 -0.00006 0.00000 -0.00228 -0.00201 2.63170 R2 2.08310 -0.00002 0.00000 0.00038 0.00038 2.08348 R3 2.81639 0.00029 0.00000 -0.00089 -0.00089 2.81550 R4 2.63220 0.00050 0.00000 0.00098 0.00109 2.63329 R5 2.08313 0.00010 0.00000 -0.00137 -0.00137 2.08176 R6 2.81485 0.00121 0.00000 0.00806 0.00773 2.82258 R7 2.64016 -0.00022 0.00000 -0.00089 -0.00048 2.63968 R8 2.08001 0.00001 0.00000 -0.00046 -0.00046 2.07955 R9 2.07976 -0.00001 0.00000 -0.00002 -0.00002 2.07973 R10 2.06519 -0.00006 0.00000 -0.00056 -0.00038 2.06481 R11 2.66191 0.00017 0.00000 0.00108 0.00069 2.66260 R12 2.81342 0.00002 0.00000 0.00344 0.00340 2.81682 R13 4.23233 -0.00001 0.00000 0.02683 0.02656 4.25888 R14 2.06427 0.00038 0.00000 0.00647 0.00620 2.07048 R15 2.81503 0.00007 0.00000 -0.00500 -0.00514 2.80989 R16 4.22481 -0.00027 0.00000 0.07495 0.07527 4.30008 R17 2.30680 -0.00056 0.00000 -0.00231 -0.00231 2.30449 R18 2.66541 -0.00101 0.00000 -0.02613 -0.02585 2.63956 R19 2.30655 0.00024 0.00000 0.00048 0.00048 2.30704 R20 2.66050 0.00062 0.00000 0.01759 0.01781 2.67830 R21 2.12802 0.00006 0.00000 0.00209 0.00209 2.13010 R22 2.12047 0.00009 0.00000 -0.00334 -0.00377 2.11670 R23 2.87742 0.00006 0.00000 0.00314 0.00280 2.88021 R24 2.12806 0.00002 0.00000 0.00091 0.00091 2.12897 R25 2.12075 0.00029 0.00000 -0.00022 0.00023 2.12098 A1 2.09471 -0.00013 0.00000 -0.00257 -0.00207 2.09263 A2 2.08810 0.00024 0.00000 0.00616 0.00529 2.09339 A3 2.03111 -0.00013 0.00000 -0.00354 -0.00316 2.02795 A4 2.09367 -0.00005 0.00000 0.00867 0.00933 2.10300 A5 2.09704 -0.00007 0.00000 -0.01636 -0.01772 2.07931 A6 2.02719 0.00009 0.00000 0.01096 0.01164 2.03883 A7 2.06424 -0.00011 0.00000 -0.00394 -0.00469 2.05955 A8 2.10639 0.00004 0.00000 0.00182 0.00217 2.10855 A9 2.09968 0.00006 0.00000 0.00284 0.00323 2.10291 A10 2.06222 0.00010 0.00000 0.00115 0.00053 2.06275 A11 2.10778 -0.00002 0.00000 -0.00213 -0.00187 2.10591 A12 2.10102 -0.00009 0.00000 -0.00156 -0.00133 2.09969 A13 2.20081 -0.00023 0.00000 -0.01797 -0.01831 2.18251 A14 2.10455 0.00021 0.00000 0.01132 0.01164 2.11619 A15 1.86839 -0.00001 0.00000 -0.00237 -0.00234 1.86605 A16 1.84282 -0.00009 0.00000 -0.06117 -0.06320 1.77962 A17 2.20457 -0.00002 0.00000 -0.00562 -0.00697 2.19761 A18 1.86663 -0.00015 0.00000 0.00059 0.00031 1.86694 A19 2.09888 0.00013 0.00000 0.01923 0.02063 2.11951 A20 1.80137 -0.00007 0.00000 0.07832 0.07511 1.87647 A21 2.35224 0.00011 0.00000 0.00078 0.00099 2.35322 A22 1.90185 0.00024 0.00000 0.00518 0.00477 1.90662 A23 2.02907 -0.00035 0.00000 -0.00597 -0.00576 2.02330 A24 2.35171 -0.00009 0.00000 0.00116 0.00138 2.35309 A25 1.90359 -0.00014 0.00000 -0.00485 -0.00549 1.89810 A26 2.02784 0.00024 0.00000 0.00350 0.00372 2.03156 A27 1.88423 0.00006 0.00000 0.00142 0.00116 1.88539 A28 1.87326 -0.00001 0.00000 -0.00110 -0.00071 1.87255 A29 1.91959 0.00025 0.00000 0.01827 0.01905 1.93864 A30 1.98065 -0.00005 0.00000 0.00411 0.00200 1.98264 A31 1.86065 -0.00016 0.00000 -0.01197 -0.01218 1.84847 A32 1.90318 0.00006 0.00000 0.00017 0.00110 1.90429 A33 1.92196 -0.00010 0.00000 -0.01047 -0.01022 1.91174 A34 1.72978 0.00012 0.00000 0.02080 0.01946 1.74924 A35 1.98349 -0.00022 0.00000 -0.00697 -0.00955 1.97394 A36 1.87658 0.00002 0.00000 -0.00520 -0.00484 1.87174 A37 1.91774 0.00048 0.00000 0.02097 0.02151 1.93925 A38 1.90342 0.00008 0.00000 -0.00500 -0.00420 1.89922 A39 1.92052 -0.00027 0.00000 -0.00456 -0.00338 1.91714 A40 1.85727 -0.00008 0.00000 0.00099 0.00065 1.85792 A41 1.75705 0.00013 0.00000 -0.06759 -0.06850 1.68855 D1 2.95109 -0.00003 0.00000 -0.01114 -0.01121 2.93988 D2 -0.02414 0.00004 0.00000 0.00622 0.00612 -0.01802 D3 -0.59572 -0.00011 0.00000 -0.01179 -0.01178 -0.60749 D4 2.71224 -0.00004 0.00000 0.00556 0.00555 2.71779 D5 -1.51021 0.00006 0.00000 -0.07783 -0.07799 -1.58820 D6 2.75540 0.00012 0.00000 -0.07255 -0.07308 2.68232 D7 0.59374 0.00010 0.00000 -0.07583 -0.07586 0.51787 D8 1.24051 -0.00002 0.00000 -0.07835 -0.07838 1.16213 D9 -0.77706 0.00004 0.00000 -0.07307 -0.07347 -0.85053 D10 -2.93873 0.00002 0.00000 -0.07635 -0.07625 -3.01498 D11 -2.95669 0.00009 0.00000 0.04022 0.04012 -2.91657 D12 0.01370 0.00000 0.00000 0.04522 0.04515 0.05885 D13 0.57970 0.00017 0.00000 0.02832 0.02810 0.60779 D14 -2.73310 0.00008 0.00000 0.03332 0.03312 -2.69997 D15 -0.53072 -0.00010 0.00000 -0.11328 -0.11306 -0.64378 D16 1.57760 -0.00011 0.00000 -0.12758 -0.12752 1.45008 D17 -2.69114 0.00005 0.00000 -0.11834 -0.11815 -2.80929 D18 2.99120 0.00001 0.00000 -0.12454 -0.12446 2.86674 D19 -1.18367 -0.00001 0.00000 -0.13884 -0.13892 -1.32259 D20 0.83077 0.00016 0.00000 -0.12960 -0.12954 0.70123 D21 -0.00348 -0.00014 0.00000 0.03392 0.03383 0.03035 D22 2.97242 -0.00020 0.00000 0.01657 0.01651 2.98893 D23 -2.97455 -0.00005 0.00000 0.02904 0.02892 -2.94563 D24 0.00135 -0.00011 0.00000 0.01169 0.01160 0.01295 D25 -1.29909 0.00012 0.00000 0.09459 0.09731 -1.20178 D26 2.39270 0.00017 0.00000 0.11581 0.11806 2.51076 D27 -0.01814 -0.00001 0.00000 0.08682 0.08719 0.06905 D28 -2.65998 0.00004 0.00000 0.05175 0.05137 -2.60862 D29 2.63323 0.00002 0.00000 0.07232 0.07343 2.70665 D30 -0.00862 0.00006 0.00000 0.03725 0.03760 0.02898 D31 -0.43483 -0.00011 0.00000 -0.03201 -0.03194 -0.46677 D32 2.69682 -0.00015 0.00000 -0.03230 -0.03236 2.66446 D33 -3.11870 0.00000 0.00000 -0.00887 -0.00891 -3.12761 D34 0.01294 -0.00004 0.00000 -0.00916 -0.00933 0.00361 D35 -0.29363 -0.00017 0.00000 -0.15970 -0.15879 -0.45242 D36 1.22369 0.00021 0.00000 0.10311 0.10206 1.32575 D37 -2.47730 0.00008 0.00000 0.13641 0.13599 -2.34131 D38 3.13261 -0.00006 0.00000 -0.07737 -0.07724 3.05537 D39 0.00162 -0.00007 0.00000 -0.05376 -0.05378 -0.05216 D40 0.45446 0.00003 0.00000 -0.10180 -0.10200 0.35246 D41 -2.67652 0.00002 0.00000 -0.07819 -0.07854 -2.75507 D42 0.40364 -0.00002 0.00000 -0.17155 -0.17028 0.23336 D43 -0.01189 -0.00001 0.00000 -0.02465 -0.02453 -0.03643 D44 3.12182 -0.00003 0.00000 -0.02485 -0.02483 3.09699 D45 0.00651 0.00004 0.00000 0.04792 0.04796 0.05447 D46 -3.12669 0.00004 0.00000 0.06661 0.06654 -3.06015 D47 -0.62594 0.00012 0.00000 0.11730 0.11682 -0.50912 D48 -2.65146 0.00009 0.00000 0.11587 0.11480 -2.53667 D49 1.56948 0.00017 0.00000 0.12814 0.12565 1.69513 D50 -0.04063 0.00005 0.00000 0.12842 0.12822 0.08760 D51 -2.13380 0.00010 0.00000 0.14307 0.14334 -1.99046 D52 2.11829 0.00031 0.00000 0.14736 0.14687 2.26515 D53 2.04633 0.00005 0.00000 0.12979 0.12938 2.17571 D54 -0.04685 0.00010 0.00000 0.14445 0.14450 0.09765 D55 -2.07794 0.00031 0.00000 0.14874 0.14802 -1.92992 D56 -2.20100 -0.00017 0.00000 0.10947 0.10962 -2.09137 D57 1.98901 -0.00011 0.00000 0.12413 0.12474 2.11375 D58 -0.04209 0.00009 0.00000 0.12841 0.12827 0.08618 D59 0.55639 -0.00008 0.00000 0.11296 0.11310 0.66949 D60 -1.64033 0.00005 0.00000 0.11019 0.11239 -1.52794 D61 2.58303 0.00014 0.00000 0.11797 0.11878 2.70181 Item Value Threshold Converged? Maximum Force 0.001207 0.000015 NO RMS Force 0.000214 0.000010 NO Maximum Displacement 0.330538 0.000060 NO RMS Displacement 0.089125 0.000040 NO Predicted change in Energy=-6.855221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792086 6.331635 -1.619335 2 6 0 -4.392353 4.044078 -0.297768 3 6 0 -5.378831 5.023473 -0.394867 4 6 0 -5.061692 6.210117 -1.060080 5 1 0 -3.572428 7.163806 -2.308407 6 1 0 -4.649018 3.022062 0.023436 7 1 0 -6.417248 4.808691 -0.100668 8 1 0 -5.847086 6.947420 -1.285349 9 6 0 -4.003029 4.803239 -3.104583 10 1 0 -3.044364 5.111372 -3.528731 11 6 0 -4.234291 3.592118 -2.422714 12 1 0 -3.478212 2.837860 -2.177995 13 6 0 -5.292278 5.195272 -3.741783 14 6 0 -5.651322 3.217205 -2.672548 15 8 0 -6.347853 2.253165 -2.397045 16 8 0 -5.657000 6.122995 -4.444241 17 8 0 -6.264764 4.239424 -3.439027 18 6 0 -2.618806 5.711172 -0.942402 19 1 0 -2.185339 6.485162 -0.246966 20 1 0 -1.809129 5.471943 -1.678497 21 6 0 -2.966439 4.460952 -0.142955 22 1 0 -2.796568 4.670196 0.950932 23 1 0 -2.268936 3.626054 -0.418925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.709203 0.000000 3 C 2.393401 1.393479 0.000000 4 C 1.392635 2.391832 1.396857 0.000000 5 H 1.102532 3.801006 3.392012 2.164659 0.000000 6 H 3.792928 1.101619 2.171002 3.392344 4.873456 7 H 3.393697 2.173403 1.100452 2.173015 4.302751 8 H 2.171120 3.394255 2.171128 1.100548 2.503505 9 C 2.141601 2.933618 3.046949 2.698160 2.528159 10 H 2.386195 3.659961 3.908781 3.372105 2.445512 11 C 2.888931 2.178222 2.733298 3.065173 3.634293 12 H 3.552053 2.413684 3.401294 3.889635 4.328936 13 C 2.836668 3.741171 3.352440 2.876563 2.981204 14 C 3.776995 2.812171 2.919707 3.450397 4.475495 15 O 4.875520 3.382058 3.552792 4.370258 5.641385 16 O 3.391391 4.807751 4.205206 3.437227 3.160778 17 O 3.715207 3.662184 3.265965 3.315178 4.132672 18 C 1.489898 2.517980 2.896629 2.496094 2.210318 19 H 2.118632 3.291259 3.515223 3.001701 2.575677 20 H 2.162103 3.258567 3.819895 3.392124 2.523571 21 C 2.522072 1.493647 2.489884 2.879372 3.515938 22 H 3.218340 2.120803 2.933268 3.397987 4.176522 23 H 3.328835 2.167561 3.409516 3.858490 4.217217 6 7 8 9 10 6 H 0.000000 7 H 2.516760 0.000000 8 H 4.307751 2.510521 0.000000 9 C 3.657103 3.853828 3.362689 0.000000 10 H 4.422445 4.818669 4.032256 1.092650 0.000000 11 C 2.545705 3.411341 3.892655 1.408987 2.224260 12 H 2.500204 4.103339 4.826683 2.235333 2.679844 13 C 4.394713 3.830499 3.067883 1.490597 2.259547 14 C 2.882885 3.119942 3.984614 2.327881 3.334239 15 O 3.055482 3.436405 4.850017 3.535773 4.512549 16 O 5.530999 4.601304 3.270230 2.504408 2.947441 17 O 4.010144 3.389979 3.485115 2.354822 3.337561 18 C 3.505127 3.993888 3.473861 2.723131 2.688858 19 H 4.258626 4.554229 3.834099 3.781380 3.659946 20 H 4.118672 4.915710 4.317024 2.700755 2.253703 21 C 2.220171 3.468543 3.973124 3.156410 3.448564 22 H 2.647294 3.772846 4.415016 4.233256 4.508150 23 H 2.495051 4.325321 4.958359 3.406700 3.532471 11 12 13 14 15 11 C 0.000000 12 H 1.095649 0.000000 13 C 2.330104 3.360604 0.000000 14 C 1.486928 2.260729 2.277043 0.000000 15 O 2.502118 2.936782 3.402727 1.220831 0.000000 16 O 3.537798 4.546988 1.219483 3.403313 4.432140 17 O 2.361084 3.364440 1.396794 1.417297 2.244516 18 C 3.048197 3.243639 3.905143 4.290621 5.289574 19 H 4.159542 4.324720 4.850839 5.345655 6.313411 20 H 3.157374 3.158121 4.057835 4.564474 5.610423 21 C 2.749477 2.652872 4.347450 3.892858 4.624846 22 H 3.822406 3.689482 5.340960 4.836364 5.446340 23 H 2.806945 2.275506 4.758617 4.084912 4.736596 16 17 18 19 20 16 O 0.000000 17 O 2.219836 0.000000 18 C 4.654363 4.657487 0.000000 19 H 5.459003 5.645733 1.127202 0.000000 20 H 4.783233 4.946842 1.120109 1.793720 0.000000 21 C 5.338780 4.668202 1.524144 2.172179 2.172409 22 H 6.276989 5.611211 2.167936 2.258908 2.920913 23 H 5.823818 5.046175 2.178109 2.865495 2.281502 21 22 23 21 C 0.000000 22 H 1.126600 0.000000 23 H 1.122375 1.801426 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.323296 1.362353 0.200896 2 6 0 1.273611 -1.340431 0.380529 3 6 0 0.834650 -0.602114 1.477791 4 6 0 0.878732 0.791330 1.390740 5 1 0 1.192453 2.443275 0.027507 6 1 0 1.065254 -2.420104 0.313753 7 1 0 0.322691 -1.093047 2.319146 8 1 0 0.411474 1.411505 2.170650 9 6 0 -0.290446 0.695406 -1.039052 10 1 0 0.102062 1.315487 -1.848571 11 6 0 -0.274080 -0.713330 -1.018058 12 1 0 0.183809 -1.362044 -1.773011 13 6 0 -1.469646 1.127488 -0.236138 14 6 0 -1.462889 -1.149544 -0.238695 15 8 0 -1.970506 -2.228011 0.025244 16 8 0 -1.959065 2.203964 0.061868 17 8 0 -2.132380 -0.000886 0.252321 18 6 0 2.395311 0.694557 -0.589439 19 1 0 3.381165 1.111244 -0.235818 20 1 0 2.320930 0.961057 -1.674837 21 6 0 2.411085 -0.821854 -0.436912 22 1 0 3.362582 -1.124721 0.084772 23 1 0 2.435444 -1.306353 -1.449034 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2593421 0.8561860 0.6510885 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 468.6475905846 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 0.021543 -0.001060 0.001392 Ang= 2.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507964860362E-01 A.U. after 15 cycles NFock= 14 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 0.002442540 0.000600005 -0.002238869 2 6 0.003305821 -0.000690637 -0.001599306 3 6 0.000379313 -0.000451421 0.000326090 4 6 -0.002902746 -0.000962511 0.000118348 5 1 0.000149009 0.000660272 0.000484058 6 1 0.000042836 0.000468246 0.001423970 7 1 -0.000025487 0.000111857 -0.000154317 8 1 -0.000122053 0.000170840 0.000079686 9 6 0.002056047 -0.000314836 0.002081926 10 1 -0.000069510 0.001299746 -0.000945892 11 6 0.000021957 -0.000704868 0.001753387 12 1 -0.002206890 0.000973077 -0.001009247 13 6 0.005521416 0.002855830 -0.000347772 14 6 -0.001066980 0.000243012 -0.001544466 15 8 0.000142320 0.003007588 0.000033563 16 8 0.000125017 0.004702316 -0.002728119 17 8 -0.004347122 -0.011725310 0.004364334 18 6 0.001000985 0.000207851 0.002832630 19 1 -0.000407170 -0.000445753 0.000246433 20 1 -0.000120990 0.000237992 -0.002338825 21 6 -0.002192992 0.000547650 -0.000446460 22 1 -0.000098121 -0.000574920 -0.000046600 23 1 -0.001627200 -0.000216024 -0.000344554 ------------------------------------------------------------------- Cartesian Forces: Max 0.011725310 RMS 0.002218885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009523141 RMS 0.001388045 Search for a saddle point. Step number 39 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 24 25 28 29 33 34 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27687 0.00133 0.00501 0.00764 0.00835 Eigenvalues --- 0.01155 0.01448 0.01613 0.01921 0.02054 Eigenvalues --- 0.02388 0.02827 0.03256 0.03477 0.03855 Eigenvalues --- 0.04017 0.04614 0.04732 0.04955 0.05698 Eigenvalues --- 0.06395 0.06676 0.07839 0.08888 0.09218 Eigenvalues --- 0.09759 0.10015 0.11013 0.11485 0.11610 Eigenvalues --- 0.12193 0.14800 0.15384 0.16452 0.17285 Eigenvalues --- 0.19394 0.21533 0.23951 0.26623 0.29427 Eigenvalues --- 0.29895 0.31915 0.32929 0.33130 0.35047 Eigenvalues --- 0.35739 0.36305 0.36885 0.39404 0.40232 Eigenvalues --- 0.40831 0.40934 0.41713 0.42882 0.46377 Eigenvalues --- 0.49159 0.49858 0.56128 0.59722 0.69134 Eigenvalues --- 0.96160 0.98763 1.22882 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26267 -0.25681 0.25127 -0.22465 -0.22371 A20 R13 R7 D36 A16 1 0.20307 0.19873 0.19714 -0.18432 0.17690 RFO step: Lambda0=2.587189712D-05 Lambda=-1.24073602D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04164847 RMS(Int)= 0.00097541 Iteration 2 RMS(Cart)= 0.00178351 RMS(Int)= 0.00018162 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00018162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63170 0.00263 0.00000 0.00062 0.00066 2.63236 R2 2.08348 0.00023 0.00000 -0.00047 -0.00047 2.08301 R3 2.81550 0.00060 0.00000 0.00187 0.00189 2.81739 R4 2.63329 0.00005 0.00000 -0.00017 -0.00016 2.63313 R5 2.08176 -0.00003 0.00000 0.00146 0.00146 2.08322 R6 2.82258 -0.00295 0.00000 -0.00518 -0.00524 2.81734 R7 2.63968 0.00027 0.00000 0.00090 0.00095 2.64063 R8 2.07955 -0.00004 0.00000 0.00016 0.00016 2.07971 R9 2.07973 0.00019 0.00000 0.00018 0.00018 2.07991 R10 2.06481 0.00066 0.00000 0.00034 0.00040 2.06521 R11 2.66260 0.00116 0.00000 -0.00061 -0.00061 2.66198 R12 2.81682 0.00014 0.00000 -0.00267 -0.00266 2.81416 R13 4.25888 -0.00073 0.00000 -0.05039 -0.05052 4.20837 R14 2.07048 -0.00239 0.00000 -0.00389 -0.00394 2.06654 R15 2.80989 -0.00004 0.00000 0.00419 0.00417 2.81405 R16 4.30008 -0.00078 0.00000 -0.03984 -0.03972 4.26037 R17 2.30449 0.00511 0.00000 0.00212 0.00212 2.30661 R18 2.63956 0.00952 0.00000 0.02391 0.02393 2.66349 R19 2.30704 -0.00245 0.00000 -0.00065 -0.00065 2.30639 R20 2.67830 -0.00455 0.00000 -0.01599 -0.01598 2.66232 R21 2.13010 -0.00031 0.00000 -0.00167 -0.00167 2.12844 R22 2.11670 0.00114 0.00000 0.00405 0.00391 2.12061 R23 2.88021 0.00033 0.00000 -0.00186 -0.00193 2.87828 R24 2.12897 -0.00017 0.00000 -0.00034 -0.00034 2.12862 R25 2.12098 -0.00126 0.00000 0.00017 0.00029 2.12127 A1 2.09263 0.00034 0.00000 0.00115 0.00122 2.09385 A2 2.09339 -0.00063 0.00000 0.00308 0.00293 2.09631 A3 2.02795 0.00033 0.00000 0.00054 0.00054 2.02849 A4 2.10300 -0.00016 0.00000 -0.00800 -0.00791 2.09508 A5 2.07931 0.00033 0.00000 0.00864 0.00836 2.08767 A6 2.03883 -0.00031 0.00000 -0.00713 -0.00708 2.03176 A7 2.05955 0.00035 0.00000 0.00289 0.00270 2.06226 A8 2.10855 -0.00002 0.00000 -0.00060 -0.00051 2.10804 A9 2.10291 -0.00028 0.00000 -0.00246 -0.00237 2.10054 A10 2.06275 -0.00034 0.00000 0.00136 0.00117 2.06392 A11 2.10591 0.00018 0.00000 0.00079 0.00084 2.10675 A12 2.09969 0.00025 0.00000 0.00021 0.00025 2.09994 A13 2.18251 0.00224 0.00000 0.01993 0.02000 2.20251 A14 2.11619 -0.00149 0.00000 -0.01300 -0.01313 2.10306 A15 1.86605 -0.00081 0.00000 0.00113 0.00110 1.86716 A16 1.77962 -0.00114 0.00000 0.03077 0.03037 1.81000 A17 2.19761 -0.00018 0.00000 0.00351 0.00323 2.20084 A18 1.86694 0.00167 0.00000 0.00112 0.00092 1.86786 A19 2.11951 -0.00154 0.00000 -0.01592 -0.01568 2.10382 A20 1.87647 -0.00046 0.00000 -0.03719 -0.03795 1.83852 A21 2.35322 -0.00140 0.00000 -0.00146 -0.00139 2.35183 A22 1.90662 -0.00146 0.00000 -0.00375 -0.00389 1.90273 A23 2.02330 0.00286 0.00000 0.00521 0.00528 2.02859 A24 2.35309 0.00086 0.00000 -0.00098 -0.00094 2.35214 A25 1.89810 0.00094 0.00000 0.00476 0.00452 1.90262 A26 2.03156 -0.00179 0.00000 -0.00325 -0.00321 2.02836 A27 1.88539 -0.00031 0.00000 -0.00091 -0.00113 1.88427 A28 1.87255 0.00071 0.00000 0.00249 0.00251 1.87506 A29 1.93864 -0.00146 0.00000 -0.01662 -0.01640 1.92224 A30 1.98264 -0.00018 0.00000 0.00005 -0.00024 1.98241 A31 1.84847 0.00049 0.00000 0.00747 0.00747 1.85594 A32 1.90429 -0.00064 0.00000 -0.00325 -0.00307 1.90122 A33 1.91174 0.00113 0.00000 0.01036 0.01022 1.92196 A34 1.74924 -0.00190 0.00000 0.00740 0.00703 1.75626 A35 1.97394 0.00102 0.00000 0.00712 0.00674 1.98068 A36 1.87174 0.00023 0.00000 0.00209 0.00209 1.87383 A37 1.93925 -0.00212 0.00000 -0.01159 -0.01148 1.92777 A38 1.89922 -0.00058 0.00000 0.00161 0.00175 1.90097 A39 1.91714 0.00116 0.00000 0.00201 0.00213 1.91928 A40 1.85792 0.00024 0.00000 -0.00150 -0.00151 1.85641 A41 1.68855 -0.00239 0.00000 0.03221 0.03200 1.72055 D1 2.93988 0.00074 0.00000 0.01004 0.00996 2.94983 D2 -0.01802 0.00015 0.00000 -0.00445 -0.00450 -0.02253 D3 -0.60749 0.00094 0.00000 0.02351 0.02344 -0.58406 D4 2.71779 0.00034 0.00000 0.00901 0.00898 2.72677 D5 -1.58820 -0.00022 0.00000 0.01668 0.01661 -1.57159 D6 2.68232 -0.00044 0.00000 0.01508 0.01490 2.69722 D7 0.51787 -0.00065 0.00000 0.01435 0.01436 0.53223 D8 1.16213 -0.00003 0.00000 0.02977 0.02973 1.19186 D9 -0.85053 -0.00024 0.00000 0.02817 0.02802 -0.82251 D10 -3.01498 -0.00045 0.00000 0.02745 0.02748 -2.98750 D11 -2.91657 -0.00082 0.00000 -0.03235 -0.03231 -2.94887 D12 0.05885 -0.00047 0.00000 -0.03370 -0.03370 0.02515 D13 0.60779 -0.00033 0.00000 -0.01168 -0.01167 0.59612 D14 -2.69997 0.00002 0.00000 -0.01303 -0.01306 -2.71304 D15 -0.64378 0.00023 0.00000 0.04720 0.04721 -0.59657 D16 1.45008 0.00028 0.00000 0.05491 0.05494 1.50501 D17 -2.80929 -0.00043 0.00000 0.04815 0.04825 -2.76104 D18 2.86674 0.00067 0.00000 0.06747 0.06746 2.93420 D19 -1.32259 0.00072 0.00000 0.07518 0.07519 -1.24740 D20 0.70123 0.00002 0.00000 0.06843 0.06850 0.76973 D21 0.03035 -0.00006 0.00000 -0.02363 -0.02366 0.00669 D22 2.98893 0.00053 0.00000 -0.00912 -0.00919 2.97974 D23 -2.94563 -0.00044 0.00000 -0.02247 -0.02245 -2.96808 D24 0.01295 0.00015 0.00000 -0.00796 -0.00799 0.00497 D25 -1.20178 -0.00047 0.00000 -0.02624 -0.02551 -1.22730 D26 2.51076 -0.00003 0.00000 -0.04408 -0.04344 2.46732 D27 0.06905 -0.00009 0.00000 -0.06126 -0.06122 0.00783 D28 -2.60862 0.00037 0.00000 -0.03206 -0.03213 -2.64074 D29 2.70665 -0.00083 0.00000 -0.05049 -0.05019 2.65647 D30 0.02898 -0.00037 0.00000 -0.02129 -0.02109 0.00789 D31 -0.46677 0.00035 0.00000 0.01952 0.01951 -0.44727 D32 2.66446 0.00061 0.00000 0.01987 0.01979 2.68425 D33 -3.12761 -0.00025 0.00000 -0.00207 -0.00206 -3.12967 D34 0.00361 0.00001 0.00000 -0.00172 -0.00177 0.00184 D35 -0.45242 0.00097 0.00000 0.05882 0.05928 -0.39314 D36 1.32575 0.00026 0.00000 -0.03246 -0.03264 1.29311 D37 -2.34131 0.00057 0.00000 -0.06046 -0.06042 -2.40173 D38 3.05537 0.00075 0.00000 0.05795 0.05807 3.11344 D39 -0.05216 0.00047 0.00000 0.03693 0.03697 -0.01519 D40 0.35246 0.00080 0.00000 0.07958 0.07945 0.43192 D41 -2.75507 0.00053 0.00000 0.05855 0.05836 -2.69671 D42 0.23336 0.00000 0.00000 0.07128 0.07140 0.30476 D43 -0.03643 0.00033 0.00000 0.02500 0.02504 -0.01138 D44 3.09699 0.00051 0.00000 0.02524 0.02524 3.12223 D45 0.05447 -0.00055 0.00000 -0.03819 -0.03816 0.01631 D46 -3.06015 -0.00081 0.00000 -0.05486 -0.05487 -3.11502 D47 -0.50912 0.00031 0.00000 -0.05413 -0.05434 -0.56347 D48 -2.53667 -0.00006 0.00000 -0.05292 -0.05320 -2.58987 D49 1.69513 -0.00015 0.00000 -0.05844 -0.05903 1.63611 D50 0.08760 -0.00004 0.00000 -0.04520 -0.04525 0.04234 D51 -1.99046 -0.00058 0.00000 -0.05339 -0.05336 -2.04382 D52 2.26515 -0.00119 0.00000 -0.05363 -0.05374 2.21142 D53 2.17571 0.00029 0.00000 -0.04429 -0.04436 2.13135 D54 0.09765 -0.00025 0.00000 -0.05247 -0.05247 0.04518 D55 -1.92992 -0.00086 0.00000 -0.05271 -0.05284 -1.98276 D56 -2.09137 0.00113 0.00000 -0.03143 -0.03143 -2.12280 D57 2.11375 0.00060 0.00000 -0.03961 -0.03953 2.07422 D58 0.08618 -0.00001 0.00000 -0.03985 -0.03991 0.04627 D59 0.66949 -0.00053 0.00000 -0.04787 -0.04779 0.62170 D60 -1.52794 -0.00116 0.00000 -0.05017 -0.04975 -1.57769 D61 2.70181 -0.00121 0.00000 -0.05228 -0.05209 2.64972 Item Value Threshold Converged? Maximum Force 0.009523 0.000015 NO RMS Force 0.001388 0.000010 NO Maximum Displacement 0.149456 0.000060 NO RMS Displacement 0.041685 0.000040 NO Predicted change in Energy=-6.825239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.807500 6.345535 -1.609733 2 6 0 -4.376582 4.039273 -0.296358 3 6 0 -5.374613 5.007153 -0.389585 4 6 0 -5.079608 6.195903 -1.062234 5 1 0 -3.598440 7.182204 -2.296250 6 1 0 -4.622224 3.025999 0.061702 7 1 0 -6.408302 4.781260 -0.086869 8 1 0 -5.878259 6.918020 -1.290518 9 6 0 -3.985714 4.781271 -3.095117 10 1 0 -3.018488 5.092543 -3.497522 11 6 0 -4.252999 3.582112 -2.405984 12 1 0 -3.527437 2.798197 -2.171632 13 6 0 -5.250402 5.186974 -3.768659 14 6 0 -5.679572 3.240632 -2.662497 15 8 0 -6.414239 2.320432 -2.341431 16 8 0 -5.580717 6.115073 -4.489355 17 8 0 -6.251016 4.238194 -3.476840 18 6 0 -2.626109 5.736802 -0.934062 19 1 0 -2.219341 6.500326 -0.212834 20 1 0 -1.811432 5.542669 -1.680986 21 6 0 -2.951843 4.459906 -0.170300 22 1 0 -2.746213 4.626711 0.924558 23 1 0 -2.268021 3.632221 -0.498014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714342 0.000000 3 C 2.394968 1.393395 0.000000 4 C 1.392983 2.394132 1.397359 0.000000 5 H 1.102283 3.805666 3.394261 2.165512 0.000000 6 H 3.804837 1.102393 2.166730 3.394219 4.886932 7 H 3.395620 2.173088 1.100535 2.172091 4.305951 8 H 2.172022 3.395670 2.171809 1.100641 2.505766 9 C 2.164496 2.921710 3.049584 2.707471 2.559815 10 H 2.399223 3.633352 3.901011 3.375832 2.479130 11 C 2.910153 2.162127 2.711942 3.053007 3.660759 12 H 3.602467 2.403741 3.386331 3.896717 4.386353 13 C 2.843446 3.760007 3.386134 2.893414 2.979583 14 C 3.775365 2.816775 2.894775 3.413858 4.472274 15 O 4.850971 3.359878 3.479798 4.293817 5.618505 16 O 3.389635 4.831160 4.251832 3.464505 3.142913 17 O 3.727967 3.697099 3.300079 3.321919 4.134870 18 C 1.490897 2.520403 2.895362 2.499372 2.211373 19 H 2.120740 3.273752 3.495219 2.999214 2.589883 20 H 2.152663 3.279846 3.827630 3.389770 2.502004 21 C 2.521848 1.490874 2.493468 2.887320 3.514066 22 H 3.240882 2.119864 2.963139 3.443027 4.198862 23 H 3.311796 2.156939 3.398987 3.846535 4.195957 6 7 8 9 10 6 H 0.000000 7 H 2.508603 0.000000 8 H 4.307430 2.509075 0.000000 9 C 3.667646 3.862445 3.376981 0.000000 10 H 4.417085 4.818743 4.047409 1.092861 0.000000 11 C 2.556377 3.385496 3.874793 1.408661 2.235369 12 H 2.497645 4.071628 4.824486 2.235044 2.698339 13 C 4.442531 3.880839 3.087379 1.489191 2.250305 14 C 2.930070 3.088436 3.930011 2.330211 3.347866 15 O 3.079641 3.337478 4.746526 3.538574 4.533461 16 O 5.583296 4.673952 3.311467 2.503390 2.931606 17 O 4.079664 3.436795 3.478566 2.360558 3.343587 18 C 3.510623 3.991965 3.478336 2.726119 2.672145 19 H 4.233222 4.529730 3.837129 3.792463 3.661921 20 H 4.155856 4.924649 4.310817 2.703146 2.226971 21 C 2.213614 3.472368 3.982603 3.118769 3.387489 22 H 2.612702 3.802336 4.468375 4.209280 4.454876 23 H 2.494605 4.316394 4.945540 3.318995 3.419472 11 12 13 14 15 11 C 0.000000 12 H 1.093564 0.000000 13 C 2.329652 3.350427 0.000000 14 C 1.489134 2.251307 2.279480 0.000000 15 O 2.503390 2.930993 3.407134 1.220486 0.000000 16 O 3.538242 4.537561 1.220605 3.407285 4.439328 17 O 2.359925 3.345899 1.409457 1.408841 2.234638 18 C 3.075064 3.313513 3.901816 4.306041 5.291711 19 H 4.178714 4.387911 4.853465 5.347865 6.292822 20 H 3.214134 3.273764 4.038739 4.607087 5.657281 21 C 2.731632 2.664191 4.331304 3.890782 4.612954 22 H 3.801855 3.679696 5.348938 4.836607 5.425865 23 H 2.753724 2.254489 4.691372 4.059188 4.723356 16 17 18 19 20 16 O 0.000000 17 O 2.235433 0.000000 18 C 4.638201 4.674559 0.000000 19 H 5.453063 5.659097 1.126321 0.000000 20 H 4.735197 4.963532 1.122177 1.799713 0.000000 21 C 5.320225 4.676207 1.523122 2.168337 2.180616 22 H 6.289681 5.639760 2.168224 2.254261 2.915760 23 H 5.750592 5.010475 2.178906 2.882660 2.292970 21 22 23 21 C 0.000000 22 H 1.126419 0.000000 23 H 1.122529 1.800386 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.313352 1.363274 0.274735 2 6 0 1.292174 -1.350647 0.317650 3 6 0 0.840788 -0.670929 1.447156 4 6 0 0.855899 0.726187 1.425933 5 1 0 1.170964 2.449524 0.153031 6 1 0 1.127484 -2.436690 0.224612 7 1 0 0.338960 -1.209287 2.265396 8 1 0 0.369898 1.299350 2.230109 9 6 0 -0.284688 0.707292 -1.029490 10 1 0 0.125047 1.353834 -1.809520 11 6 0 -0.272896 -0.701314 -1.025376 12 1 0 0.154503 -1.344327 -1.799810 13 6 0 -1.473563 1.134562 -0.241005 14 6 0 -1.460373 -1.144878 -0.243925 15 8 0 -1.940117 -2.227889 0.050218 16 8 0 -1.961607 2.211370 0.062596 17 8 0 -2.152046 -0.010100 0.223729 18 6 0 2.397141 0.745355 -0.541568 19 1 0 3.378945 1.129067 -0.144801 20 1 0 2.327629 1.096403 -1.605154 21 6 0 2.405036 -0.776931 -0.491729 22 1 0 3.371313 -1.122100 -0.026983 23 1 0 2.388199 -1.194647 -1.533507 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2571814 0.8578032 0.6509544 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 468.5753816329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 -0.011912 0.000442 -0.002595 Ang= -1.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514621478627E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000132009 -0.000357026 -0.000287288 2 6 0.000518805 0.000023037 -0.000032120 3 6 0.000254158 -0.000090963 -0.000090828 4 6 0.000151802 -0.000049118 0.000019090 5 1 0.000029277 0.000142984 0.000115827 6 1 0.000074604 0.000143401 0.000131076 7 1 -0.000030176 -0.000042371 -0.000095766 8 1 -0.000008267 -0.000024309 -0.000050182 9 6 -0.000099183 -0.000372713 0.000728640 10 1 0.000012815 0.000043405 0.000031492 11 6 0.000156001 -0.000351444 -0.000309053 12 1 -0.000263337 0.000414421 0.000038329 13 6 -0.000269892 -0.000000343 0.000050608 14 6 0.000229997 0.000215901 -0.000192636 15 8 -0.000178356 -0.000136690 0.000250850 16 8 -0.000011673 -0.000216408 0.000116793 17 8 0.000286591 0.000331784 -0.000318826 18 6 -0.000385029 0.000626448 0.000464206 19 1 0.000002595 0.000045186 -0.000058686 20 1 -0.000068818 -0.000217978 -0.000137532 21 6 0.000145887 0.000062333 -0.000152818 22 1 -0.000070709 -0.000216856 0.000033786 23 1 -0.000609101 0.000027319 -0.000254961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728640 RMS 0.000238291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742625 RMS 0.000169962 Search for a saddle point. Step number 40 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 28 29 31 32 33 34 36 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27668 0.00096 0.00512 0.00760 0.00949 Eigenvalues --- 0.01190 0.01433 0.01629 0.01926 0.02061 Eigenvalues --- 0.02394 0.02846 0.03253 0.03525 0.03811 Eigenvalues --- 0.03982 0.04597 0.04720 0.04922 0.05686 Eigenvalues --- 0.06408 0.06668 0.07898 0.08914 0.09247 Eigenvalues --- 0.09746 0.10022 0.11014 0.11539 0.11611 Eigenvalues --- 0.12195 0.14869 0.15529 0.16461 0.17314 Eigenvalues --- 0.19479 0.21490 0.24108 0.26660 0.29476 Eigenvalues --- 0.29939 0.31928 0.33007 0.33206 0.35057 Eigenvalues --- 0.35763 0.36310 0.36922 0.39503 0.40271 Eigenvalues --- 0.40849 0.40981 0.41738 0.42903 0.46520 Eigenvalues --- 0.49196 0.49970 0.56259 0.59751 0.69238 Eigenvalues --- 0.96174 0.98812 1.23476 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R4 R1 1 0.26815 -0.25793 0.23944 -0.22390 -0.22335 R13 R7 A20 A16 D36 1 0.21145 0.19696 0.19019 0.18144 -0.17850 RFO step: Lambda0=1.308668046D-08 Lambda=-1.23138829D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03328442 RMS(Int)= 0.00072995 Iteration 2 RMS(Cart)= 0.00150454 RMS(Int)= 0.00013472 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00013472 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013472 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63236 -0.00019 0.00000 0.00023 0.00026 2.63262 R2 2.08301 0.00004 0.00000 0.00036 0.00036 2.08337 R3 2.81739 -0.00030 0.00000 -0.00157 -0.00160 2.81578 R4 2.63313 -0.00020 0.00000 -0.00086 -0.00082 2.63232 R5 2.08322 -0.00011 0.00000 -0.00037 -0.00037 2.08285 R6 2.81734 -0.00074 0.00000 -0.00129 -0.00132 2.81602 R7 2.64063 -0.00001 0.00000 -0.00073 -0.00065 2.63998 R8 2.07971 0.00001 0.00000 0.00022 0.00022 2.07993 R9 2.07991 0.00000 0.00000 -0.00012 -0.00012 2.07979 R10 2.06521 0.00012 0.00000 0.00120 0.00117 2.06638 R11 2.66198 -0.00043 0.00000 0.00044 0.00030 2.66228 R12 2.81416 0.00004 0.00000 -0.00002 -0.00004 2.81412 R13 4.20837 -0.00015 0.00000 0.00602 0.00597 4.21434 R14 2.06654 -0.00047 0.00000 -0.00195 -0.00200 2.06454 R15 2.81405 -0.00005 0.00000 -0.00014 -0.00016 2.81389 R16 4.26037 -0.00006 0.00000 -0.04984 -0.04979 4.21058 R17 2.30661 -0.00023 0.00000 -0.00034 -0.00034 2.30627 R18 2.66349 -0.00047 0.00000 -0.00282 -0.00276 2.66073 R19 2.30639 0.00028 0.00000 0.00052 0.00052 2.30691 R20 2.66232 0.00007 0.00000 0.00086 0.00092 2.66324 R21 2.12844 -0.00001 0.00000 -0.00055 -0.00055 2.12789 R22 2.12061 -0.00008 0.00000 0.00125 0.00124 2.12184 R23 2.87828 -0.00004 0.00000 -0.00067 -0.00068 2.87760 R24 2.12862 -0.00001 0.00000 -0.00081 -0.00081 2.12782 R25 2.12127 -0.00040 0.00000 -0.00125 -0.00119 2.12009 A1 2.09385 0.00007 0.00000 0.00042 0.00049 2.09434 A2 2.09631 -0.00010 0.00000 -0.00705 -0.00731 2.08900 A3 2.02849 0.00003 0.00000 0.00190 0.00199 2.03049 A4 2.09508 0.00005 0.00000 -0.00042 -0.00033 2.09475 A5 2.08767 0.00004 0.00000 0.00647 0.00622 2.09389 A6 2.03176 -0.00008 0.00000 -0.00373 -0.00360 2.02815 A7 2.06226 0.00005 0.00000 0.00099 0.00091 2.06317 A8 2.10804 -0.00003 0.00000 -0.00131 -0.00127 2.10677 A9 2.10054 -0.00002 0.00000 -0.00006 -0.00001 2.10053 A10 2.06392 -0.00005 0.00000 -0.00101 -0.00111 2.06281 A11 2.10675 0.00001 0.00000 0.00010 0.00014 2.10689 A12 2.09994 0.00004 0.00000 0.00049 0.00055 2.10049 A13 2.20251 0.00009 0.00000 -0.00531 -0.00553 2.19697 A14 2.10306 -0.00017 0.00000 0.00412 0.00432 2.10737 A15 1.86716 0.00005 0.00000 0.00112 0.00116 1.86832 A16 1.81000 0.00014 0.00000 0.02586 0.02553 1.83553 A17 2.20084 -0.00004 0.00000 0.00155 0.00128 2.20211 A18 1.86786 -0.00004 0.00000 -0.00150 -0.00149 1.86636 A19 2.10382 0.00011 0.00000 0.00061 0.00090 2.10473 A20 1.83852 -0.00002 0.00000 -0.01960 -0.02008 1.81844 A21 2.35183 0.00007 0.00000 0.00070 0.00074 2.35257 A22 1.90273 0.00005 0.00000 -0.00034 -0.00042 1.90231 A23 2.02859 -0.00012 0.00000 -0.00036 -0.00032 2.02826 A24 2.35214 -0.00006 0.00000 -0.00019 -0.00015 2.35199 A25 1.90262 0.00000 0.00000 0.00040 0.00033 1.90295 A26 2.02836 0.00006 0.00000 -0.00019 -0.00016 2.02820 A27 1.88427 -0.00006 0.00000 0.00051 0.00051 1.88478 A28 1.87506 0.00010 0.00000 0.00218 0.00230 1.87737 A29 1.92224 -0.00019 0.00000 -0.00050 -0.00042 1.92182 A30 1.98241 0.00005 0.00000 0.00009 -0.00042 1.98198 A31 1.85594 0.00011 0.00000 0.00044 0.00035 1.85629 A32 1.90122 0.00005 0.00000 0.00531 0.00545 1.90667 A33 1.92196 -0.00011 0.00000 -0.00713 -0.00687 1.91509 A34 1.75626 -0.00058 0.00000 -0.01869 -0.01881 1.73745 A35 1.98068 0.00005 0.00000 0.00147 0.00097 1.98165 A36 1.87383 0.00005 0.00000 0.00139 0.00151 1.87534 A37 1.92777 -0.00046 0.00000 -0.00839 -0.00834 1.91943 A38 1.90097 -0.00001 0.00000 0.00432 0.00444 1.90541 A39 1.91928 0.00029 0.00000 -0.00201 -0.00172 1.91756 A40 1.85641 0.00009 0.00000 0.00370 0.00361 1.86002 A41 1.72055 -0.00029 0.00000 0.03195 0.03181 1.75236 D1 2.94983 0.00004 0.00000 0.00223 0.00229 2.95213 D2 -0.02253 0.00007 0.00000 0.00498 0.00499 -0.01754 D3 -0.58406 0.00004 0.00000 -0.01114 -0.01103 -0.59509 D4 2.72677 0.00006 0.00000 -0.00839 -0.00833 2.71844 D5 -1.57159 -0.00012 0.00000 0.03982 0.03982 -1.53177 D6 2.69722 -0.00021 0.00000 0.03835 0.03835 2.73557 D7 0.53223 0.00005 0.00000 0.04806 0.04801 0.58024 D8 1.19186 -0.00011 0.00000 0.02671 0.02674 1.21860 D9 -0.82251 -0.00020 0.00000 0.02523 0.02527 -0.79725 D10 -2.98750 0.00006 0.00000 0.03494 0.03493 -2.95257 D11 -2.94887 -0.00005 0.00000 -0.00271 -0.00279 -2.95167 D12 0.02515 -0.00006 0.00000 -0.00525 -0.00527 0.01988 D13 0.59612 -0.00006 0.00000 -0.00836 -0.00846 0.58766 D14 -2.71304 -0.00007 0.00000 -0.01090 -0.01094 -2.72398 D15 -0.59657 0.00011 0.00000 0.04544 0.04548 -0.55109 D16 1.50501 0.00016 0.00000 0.05273 0.05270 1.55771 D17 -2.76104 0.00005 0.00000 0.05351 0.05346 -2.70758 D18 2.93420 0.00007 0.00000 0.03936 0.03939 2.97359 D19 -1.24740 0.00012 0.00000 0.04665 0.04661 -1.20079 D20 0.76973 0.00001 0.00000 0.04742 0.04737 0.81710 D21 0.00669 0.00004 0.00000 -0.00805 -0.00804 -0.00135 D22 2.97974 0.00001 0.00000 -0.01083 -0.01077 2.96897 D23 -2.96808 0.00005 0.00000 -0.00540 -0.00545 -2.97353 D24 0.00497 0.00002 0.00000 -0.00817 -0.00817 -0.00321 D25 -1.22730 -0.00022 0.00000 -0.04689 -0.04656 -1.27386 D26 2.46732 -0.00016 0.00000 -0.04724 -0.04695 2.42037 D27 0.00783 0.00013 0.00000 -0.01208 -0.01200 -0.00417 D28 -2.64074 0.00003 0.00000 -0.01347 -0.01354 -2.65428 D29 2.65647 0.00002 0.00000 -0.01065 -0.01049 2.64598 D30 0.00789 -0.00008 0.00000 -0.01204 -0.01202 -0.00413 D31 -0.44727 0.00002 0.00000 0.00553 0.00550 -0.44177 D32 2.68425 0.00001 0.00000 0.00530 0.00524 2.68949 D33 -3.12967 0.00004 0.00000 0.00734 0.00736 -3.12231 D34 0.00184 0.00003 0.00000 0.00711 0.00710 0.00894 D35 -0.39314 -0.00004 0.00000 0.06165 0.06150 -0.33164 D36 1.29311 -0.00014 0.00000 -0.05247 -0.05259 1.24052 D37 -2.40173 -0.00007 0.00000 -0.05138 -0.05144 -2.45317 D38 3.11344 0.00013 0.00000 0.01537 0.01535 3.12879 D39 -0.01519 0.00010 0.00000 0.01326 0.01323 -0.00196 D40 0.43192 0.00009 0.00000 0.01371 0.01374 0.44566 D41 -2.69671 0.00005 0.00000 0.01160 0.01162 -2.68510 D42 0.30476 -0.00024 0.00000 0.06843 0.06871 0.37347 D43 -0.01138 0.00003 0.00000 0.00123 0.00122 -0.01016 D44 3.12223 0.00003 0.00000 0.00105 0.00103 3.12326 D45 0.01631 -0.00008 0.00000 -0.00874 -0.00873 0.00758 D46 -3.11502 -0.00011 0.00000 -0.01041 -0.01041 -3.12543 D47 -0.56347 0.00011 0.00000 -0.03534 -0.03531 -0.59877 D48 -2.58987 0.00002 0.00000 -0.03791 -0.03801 -2.62787 D49 1.63611 -0.00004 0.00000 -0.04071 -0.04106 1.59505 D50 0.04234 -0.00009 0.00000 -0.06124 -0.06125 -0.01891 D51 -2.04382 -0.00018 0.00000 -0.06694 -0.06688 -2.11071 D52 2.21142 -0.00044 0.00000 -0.07274 -0.07282 2.13860 D53 2.13135 0.00011 0.00000 -0.05471 -0.05478 2.07657 D54 0.04518 0.00002 0.00000 -0.06041 -0.06041 -0.01523 D55 -1.98276 -0.00024 0.00000 -0.06621 -0.06634 -2.04911 D56 -2.12280 0.00020 0.00000 -0.05513 -0.05511 -2.17790 D57 2.07422 0.00012 0.00000 -0.06083 -0.06074 2.01348 D58 0.04627 -0.00014 0.00000 -0.06663 -0.06667 -0.02040 D59 0.62170 -0.00022 0.00000 -0.04720 -0.04727 0.57443 D60 -1.57769 -0.00016 0.00000 -0.04160 -0.04133 -1.61902 D61 2.64972 -0.00035 0.00000 -0.04777 -0.04774 2.60198 Item Value Threshold Converged? Maximum Force 0.000743 0.000015 NO RMS Force 0.000170 0.000010 NO Maximum Displacement 0.135723 0.000060 NO RMS Displacement 0.033065 0.000040 NO Predicted change in Energy=-6.757435D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.820732 6.340952 -1.619083 2 6 0 -4.362907 4.039709 -0.287166 3 6 0 -5.368303 4.999392 -0.379541 4 6 0 -5.089633 6.183822 -1.065923 5 1 0 -3.621632 7.173304 -2.314060 6 1 0 -4.597608 3.029283 0.085377 7 1 0 -6.397525 4.767158 -0.066169 8 1 0 -5.897433 6.893151 -1.301673 9 6 0 -3.976437 4.763393 -3.080035 10 1 0 -2.995228 5.056810 -3.463228 11 6 0 -4.271754 3.567986 -2.395518 12 1 0 -3.564720 2.770027 -2.156913 13 6 0 -5.223173 5.187879 -3.775080 14 6 0 -5.703180 3.257150 -2.663219 15 8 0 -6.462766 2.358152 -2.339031 16 8 0 -5.526384 6.117001 -4.505992 17 8 0 -6.243678 4.259634 -3.493333 18 6 0 -2.636266 5.761114 -0.925488 19 1 0 -2.265100 6.527439 -0.188652 20 1 0 -1.801676 5.597009 -1.658481 21 6 0 -2.937180 4.462168 -0.189967 22 1 0 -2.697126 4.591660 0.902491 23 1 0 -2.268633 3.645217 -0.569835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.713609 0.000000 3 C 2.393998 1.392963 0.000000 4 C 1.393121 2.394121 1.397015 0.000000 5 H 1.102471 3.804892 3.393982 2.166090 0.000000 6 H 3.804717 1.102195 2.165975 3.393921 4.886997 7 H 3.395325 2.172025 1.100651 2.171871 4.306754 8 H 2.172179 3.395015 2.171780 1.100576 2.506528 9 C 2.155764 2.910875 3.047237 2.704343 2.553483 10 H 2.394023 3.604498 3.891517 3.376945 2.488477 11 C 2.914723 2.162401 2.704719 3.046202 3.664371 12 H 3.620263 2.396904 3.373726 3.894819 4.406448 13 C 2.818641 3.771458 3.403861 2.889509 2.939630 14 C 3.760806 2.838020 2.891839 3.390162 4.448710 15 O 4.833359 3.383370 3.466064 4.259348 5.590917 16 O 3.360602 4.844307 4.278041 3.468327 3.090052 17 O 3.703426 3.723597 3.318015 3.305547 4.093322 18 C 1.490049 2.520314 2.888305 2.493475 2.212094 19 H 2.121533 3.255657 3.464280 2.977526 2.602821 20 H 2.152113 3.296300 3.835840 3.392070 2.495341 21 C 2.520489 1.490173 2.496980 2.892135 3.511481 22 H 3.268157 2.120085 2.990826 3.483350 4.226795 23 H 3.282822 2.149769 3.387913 3.827356 4.161769 6 7 8 9 10 6 H 0.000000 7 H 2.506567 0.000000 8 H 4.306150 2.509264 0.000000 9 C 3.662352 3.865886 3.374710 0.000000 10 H 4.389884 4.816589 4.057988 1.093481 0.000000 11 C 2.559535 3.373838 3.859540 1.408820 2.232962 12 H 2.482324 4.047780 4.813848 2.234988 2.694467 13 C 4.466989 3.913071 3.079012 1.489170 2.253480 14 C 2.971361 3.083328 3.887421 2.328980 3.348402 15 O 3.131610 3.312623 4.686355 3.537810 4.535459 16 O 5.610462 4.721545 3.317792 2.503586 2.935662 17 O 4.126799 3.467954 3.443642 2.359019 3.344970 18 C 3.511640 3.984150 3.472497 2.726459 2.658011 19 H 4.213405 4.493387 3.816596 3.794816 3.663152 20 H 4.177499 4.934161 4.310745 2.728611 2.230133 21 C 2.210429 3.475965 3.988567 3.085981 3.327342 22 H 2.592399 3.829106 4.516322 4.186484 4.400538 23 H 2.496558 4.308153 4.924718 3.235431 3.300342 11 12 13 14 15 11 C 0.000000 12 H 1.092505 0.000000 13 C 2.330760 3.348871 0.000000 14 C 1.489047 2.250920 2.279113 0.000000 15 O 2.503482 2.932827 3.406784 1.220764 0.000000 16 O 3.539163 4.535254 1.220424 3.406731 4.438634 17 O 2.360521 3.343914 1.407995 1.409327 2.235183 18 C 3.105740 3.365269 3.891126 4.323830 5.312284 19 H 4.201818 4.436351 4.838086 5.351510 6.295036 20 H 3.280464 3.368767 4.044011 4.658988 5.716564 21 C 2.728571 2.669461 4.313404 3.901256 4.634125 22 H 3.795290 3.664836 5.349398 4.850934 5.447575 23 H 2.711379 2.228142 4.624144 4.040911 4.730469 16 17 18 19 20 16 O 0.000000 17 O 2.233786 0.000000 18 C 4.615132 4.675649 0.000000 19 H 5.426219 5.647383 1.126031 0.000000 20 H 4.717220 4.988651 1.122831 1.800238 0.000000 21 C 5.298161 4.678266 1.522761 2.171874 2.175722 22 H 6.291507 5.657874 2.170907 2.263732 2.893292 23 H 5.675913 4.972457 2.176847 2.907321 2.283132 21 22 23 21 C 0.000000 22 H 1.125993 0.000000 23 H 1.121902 1.801973 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.294236 1.353497 0.304473 2 6 0 1.309208 -1.360013 0.286686 3 6 0 0.849693 -0.711712 1.430758 4 6 0 0.841124 0.685247 1.439779 5 1 0 1.136621 2.440081 0.204793 6 1 0 1.164500 -2.446733 0.172962 7 1 0 0.357015 -1.276128 2.237067 8 1 0 0.339047 1.233029 2.251641 9 6 0 -0.273227 0.701672 -1.024247 10 1 0 0.154238 1.342098 -1.800668 11 6 0 -0.279523 -0.707131 -1.026955 12 1 0 0.137001 -1.352312 -1.804012 13 6 0 -1.462499 1.142042 -0.243648 14 6 0 -1.470068 -1.137058 -0.242718 15 8 0 -1.956483 -2.215034 0.059992 16 8 0 -1.942228 2.223575 0.055657 17 8 0 -2.154175 0.005788 0.217829 18 6 0 2.402057 0.769374 -0.502856 19 1 0 3.372200 1.134226 -0.062798 20 1 0 2.363425 1.163419 -1.553562 21 6 0 2.402012 -0.753232 -0.524617 22 1 0 3.379038 -1.129008 -0.109800 23 1 0 2.341926 -1.119417 -1.583371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2586392 0.8587106 0.6512357 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 468.7168429585 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005764 0.000385 0.000956 Ang= -0.67 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) = -0.514884867196E-01 A.U. after 14 cycles NFock= 13 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420851 0.000132648 -0.000278820 2 6 -0.000045020 -0.000597347 -0.000499011 3 6 -0.000474898 0.000614302 -0.000067313 4 6 -0.001076165 -0.000307476 0.000278245 5 1 0.000019053 0.000049180 0.000106376 6 1 -0.000131392 -0.000075109 0.000143486 7 1 -0.000001804 0.000046259 0.000019200 8 1 -0.000061263 0.000049970 0.000080031 9 6 0.000925321 0.000708094 -0.000029704 10 1 -0.000423752 -0.000074152 -0.000400675 11 6 -0.000426691 0.000447910 0.000864465 12 1 0.000104943 -0.000295052 -0.000154310 13 6 0.000617023 -0.000180730 -0.000041631 14 6 -0.000310188 -0.000582493 0.000011848 15 8 0.000246409 0.000400784 -0.000149720 16 8 -0.000005580 0.000473376 -0.000250805 17 8 -0.000547984 -0.000668716 0.000340318 18 6 0.001142918 -0.000311717 -0.000346085 19 1 -0.000221986 -0.000077726 0.000122583 20 1 -0.000082790 0.000231969 -0.000032583 21 6 -0.000203164 0.000262766 0.000204411 22 1 0.000151548 0.000059364 -0.000046590 23 1 0.000384608 -0.000306105 0.000126284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001142918 RMS 0.000384199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012994 RMS 0.000236722 Search for a saddle point. Step number 41 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 23 24 25 26 27 29 30 31 32 33 36 37 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.27972 0.00122 0.00529 0.00808 0.00996 Eigenvalues --- 0.01181 0.01396 0.01591 0.01914 0.02142 Eigenvalues --- 0.02391 0.02819 0.03215 0.03596 0.03738 Eigenvalues --- 0.04058 0.04504 0.04700 0.04826 0.05737 Eigenvalues --- 0.06426 0.06699 0.07932 0.08931 0.09247 Eigenvalues --- 0.09732 0.10011 0.11001 0.11578 0.11615 Eigenvalues --- 0.12199 0.14707 0.15663 0.16451 0.17356 Eigenvalues --- 0.19541 0.21491 0.24290 0.26678 0.29579 Eigenvalues --- 0.30016 0.31968 0.33024 0.33352 0.35055 Eigenvalues --- 0.35789 0.36313 0.36934 0.39656 0.40364 Eigenvalues --- 0.40875 0.41021 0.41738 0.42907 0.46578 Eigenvalues --- 0.49131 0.50034 0.56228 0.59748 0.69315 Eigenvalues --- 0.96182 0.98874 1.23400 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.27328 -0.25878 0.23576 -0.22394 -0.22363 R13 R7 A16 A20 R16 1 0.21160 0.19694 0.18940 0.18072 0.17693 RFO step: Lambda0=7.411871740D-06 Lambda=-4.13982353D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00905471 RMS(Int)= 0.00004997 Iteration 2 RMS(Cart)= 0.00010994 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63262 0.00101 0.00000 0.00001 0.00001 2.63263 R2 2.08337 -0.00003 0.00000 -0.00024 -0.00024 2.08313 R3 2.81578 0.00051 0.00000 0.00091 0.00091 2.81669 R4 2.63232 0.00070 0.00000 0.00020 0.00021 2.63253 R5 2.08285 0.00015 0.00000 0.00036 0.00036 2.08321 R6 2.81602 0.00083 0.00000 0.00073 0.00074 2.81676 R7 2.63998 -0.00031 0.00000 0.00042 0.00043 2.64040 R8 2.07993 0.00000 0.00000 -0.00004 -0.00004 2.07989 R9 2.07979 0.00006 0.00000 0.00010 0.00010 2.07989 R10 2.06638 -0.00034 0.00000 -0.00127 -0.00126 2.06512 R11 2.66228 0.00060 0.00000 -0.00077 -0.00076 2.66152 R12 2.81412 -0.00004 0.00000 0.00006 0.00006 2.81418 R13 4.21434 0.00002 0.00000 0.00586 0.00585 4.22020 R14 2.06454 0.00024 0.00000 0.00108 0.00108 2.06562 R15 2.81389 0.00007 0.00000 0.00048 0.00048 2.81437 R16 4.21058 -0.00033 0.00000 0.00682 0.00682 4.21740 R17 2.30627 0.00051 0.00000 0.00030 0.00030 2.30657 R18 2.66073 0.00084 0.00000 0.00184 0.00184 2.66257 R19 2.30691 -0.00049 0.00000 -0.00044 -0.00044 2.30647 R20 2.66324 -0.00019 0.00000 -0.00058 -0.00058 2.66266 R21 2.12789 -0.00005 0.00000 0.00021 0.00021 2.12810 R22 2.12184 0.00000 0.00000 -0.00094 -0.00094 2.12090 R23 2.87760 0.00026 0.00000 0.00062 0.00060 2.87820 R24 2.12782 -0.00001 0.00000 0.00021 0.00021 2.12803 R25 2.12009 0.00027 0.00000 0.00128 0.00128 2.12137 A1 2.09434 -0.00011 0.00000 -0.00034 -0.00034 2.09400 A2 2.08900 0.00025 0.00000 0.00391 0.00388 2.09288 A3 2.03049 -0.00014 0.00000 -0.00126 -0.00126 2.02923 A4 2.09475 -0.00018 0.00000 -0.00095 -0.00094 2.09381 A5 2.09389 0.00008 0.00000 -0.00057 -0.00059 2.09330 A6 2.02815 0.00007 0.00000 0.00107 0.00108 2.02923 A7 2.06317 0.00002 0.00000 0.00025 0.00024 2.06341 A8 2.10677 0.00003 0.00000 0.00035 0.00036 2.10713 A9 2.10053 -0.00004 0.00000 -0.00047 -0.00046 2.10007 A10 2.06281 -0.00009 0.00000 0.00035 0.00033 2.06314 A11 2.10689 0.00010 0.00000 0.00034 0.00035 2.10724 A12 2.10049 0.00000 0.00000 -0.00033 -0.00033 2.10016 A13 2.19697 0.00041 0.00000 0.00477 0.00477 2.20175 A14 2.10737 -0.00016 0.00000 -0.00386 -0.00386 2.10351 A15 1.86832 -0.00029 0.00000 -0.00082 -0.00082 1.86750 A16 1.83553 -0.00053 0.00000 -0.00915 -0.00916 1.82637 A17 2.20211 -0.00001 0.00000 -0.00018 -0.00018 2.20193 A18 1.86636 0.00026 0.00000 0.00114 0.00114 1.86750 A19 2.10473 -0.00034 0.00000 -0.00225 -0.00225 2.10248 A20 1.81844 -0.00019 0.00000 0.00538 0.00536 1.82381 A21 2.35257 -0.00021 0.00000 -0.00058 -0.00058 2.35198 A22 1.90231 0.00007 0.00000 0.00047 0.00046 1.90278 A23 2.02826 0.00013 0.00000 0.00012 0.00013 2.02839 A24 2.35199 0.00010 0.00000 -0.00002 -0.00002 2.35197 A25 1.90295 -0.00004 0.00000 -0.00029 -0.00029 1.90266 A26 2.02820 -0.00006 0.00000 0.00031 0.00031 2.02851 A27 1.88478 0.00000 0.00000 -0.00049 -0.00049 1.88428 A28 1.87737 0.00001 0.00000 -0.00252 -0.00251 1.87485 A29 1.92182 -0.00005 0.00000 -0.00037 -0.00036 1.92146 A30 1.98198 -0.00015 0.00000 -0.00005 -0.00010 1.98189 A31 1.85629 0.00007 0.00000 0.00167 0.00167 1.85796 A32 1.90667 -0.00018 0.00000 -0.00336 -0.00335 1.90332 A33 1.91509 0.00031 0.00000 0.00455 0.00456 1.91964 A34 1.73745 -0.00024 0.00000 0.00556 0.00554 1.74299 A35 1.98165 -0.00002 0.00000 0.00045 0.00042 1.98207 A36 1.87534 0.00016 0.00000 0.00039 0.00040 1.87574 A37 1.91943 -0.00003 0.00000 0.00245 0.00245 1.92188 A38 1.90541 -0.00013 0.00000 -0.00185 -0.00183 1.90358 A39 1.91756 0.00012 0.00000 0.00086 0.00087 1.91842 A40 1.86002 -0.00012 0.00000 -0.00258 -0.00258 1.85744 A41 1.75236 -0.00065 0.00000 -0.00771 -0.00773 1.74463 D1 2.95213 0.00010 0.00000 0.00079 0.00079 2.95292 D2 -0.01754 0.00000 0.00000 -0.00155 -0.00155 -0.01908 D3 -0.59509 0.00007 0.00000 0.00694 0.00695 -0.58814 D4 2.71844 -0.00003 0.00000 0.00460 0.00461 2.72305 D5 -1.53177 0.00012 0.00000 -0.01019 -0.01020 -1.54196 D6 2.73557 0.00007 0.00000 -0.01058 -0.01059 2.72498 D7 0.58024 -0.00018 0.00000 -0.01622 -0.01622 0.56402 D8 1.21860 0.00010 0.00000 -0.00411 -0.00411 1.21449 D9 -0.79725 0.00004 0.00000 -0.00450 -0.00450 -0.80175 D10 -2.95257 -0.00021 0.00000 -0.01014 -0.01014 -2.96271 D11 -2.95167 -0.00011 0.00000 -0.00152 -0.00153 -2.95320 D12 0.01988 -0.00004 0.00000 -0.00068 -0.00068 0.01920 D13 0.58766 -0.00005 0.00000 -0.00047 -0.00047 0.58719 D14 -2.72398 0.00002 0.00000 0.00038 0.00038 -2.72360 D15 -0.55109 -0.00005 0.00000 -0.00906 -0.00907 -0.56016 D16 1.55771 -0.00011 0.00000 -0.01083 -0.01083 1.54688 D17 -2.70758 -0.00017 0.00000 -0.01239 -0.01239 -2.71997 D18 2.97359 0.00007 0.00000 -0.00761 -0.00762 2.96597 D19 -1.20079 0.00001 0.00000 -0.00938 -0.00938 -1.21018 D20 0.81710 -0.00005 0.00000 -0.01094 -0.01094 0.80616 D21 -0.00135 -0.00003 0.00000 0.00108 0.00108 -0.00026 D22 2.96897 0.00008 0.00000 0.00347 0.00348 2.97245 D23 -2.97353 -0.00010 0.00000 0.00015 0.00015 -2.97337 D24 -0.00321 0.00001 0.00000 0.00255 0.00255 -0.00066 D25 -1.27386 -0.00010 0.00000 0.01294 0.01295 -1.26091 D26 2.42037 0.00009 0.00000 0.01311 0.01313 2.43350 D27 -0.00417 -0.00009 0.00000 0.00256 0.00256 -0.00161 D28 -2.65428 0.00020 0.00000 0.00581 0.00581 -2.64847 D29 2.64598 -0.00025 0.00000 0.00132 0.00132 2.64730 D30 -0.00413 0.00004 0.00000 0.00457 0.00457 0.00044 D31 -0.44177 -0.00002 0.00000 -0.00269 -0.00269 -0.44446 D32 2.68949 0.00004 0.00000 -0.00192 -0.00192 2.68757 D33 -3.12231 -0.00006 0.00000 -0.00439 -0.00439 -3.12671 D34 0.00894 0.00000 0.00000 -0.00362 -0.00362 0.00532 D35 -0.33164 0.00030 0.00000 -0.01518 -0.01519 -0.34683 D36 1.24052 0.00029 0.00000 0.01582 0.01582 1.25633 D37 -2.45317 0.00012 0.00000 0.01311 0.01312 -2.44005 D38 3.12879 -0.00005 0.00000 -0.00373 -0.00373 3.12505 D39 -0.00196 -0.00006 0.00000 -0.00410 -0.00411 -0.00607 D40 0.44566 0.00012 0.00000 -0.00133 -0.00133 0.44433 D41 -2.68510 0.00011 0.00000 -0.00170 -0.00170 -2.68680 D42 0.37347 0.00004 0.00000 -0.01795 -0.01794 0.35554 D43 -0.01016 -0.00003 0.00000 0.00103 0.00104 -0.00912 D44 3.12326 0.00001 0.00000 0.00164 0.00164 3.12490 D45 0.00758 0.00006 0.00000 0.00182 0.00182 0.00940 D46 -3.12543 0.00005 0.00000 0.00152 0.00152 -3.12391 D47 -0.59877 0.00009 0.00000 0.00549 0.00549 -0.59329 D48 -2.62787 0.00007 0.00000 0.00772 0.00771 -2.62016 D49 1.59505 0.00008 0.00000 0.00839 0.00835 1.60340 D50 -0.01891 0.00016 0.00000 0.01645 0.01644 -0.00246 D51 -2.11071 0.00005 0.00000 0.01695 0.01695 -2.09376 D52 2.13860 0.00020 0.00000 0.02064 0.02063 2.15923 D53 2.07657 -0.00005 0.00000 0.01084 0.01084 2.08741 D54 -0.01523 -0.00015 0.00000 0.01134 0.01134 -0.00389 D55 -2.04911 -0.00001 0.00000 0.01503 0.01502 -2.03409 D56 -2.17790 0.00011 0.00000 0.01350 0.01349 -2.16441 D57 2.01348 0.00000 0.00000 0.01400 0.01400 2.02748 D58 -0.02040 0.00015 0.00000 0.01768 0.01768 -0.00272 D59 0.57443 -0.00013 0.00000 0.01277 0.01277 0.58720 D60 -1.61902 -0.00018 0.00000 0.00985 0.00988 -1.60914 D61 2.60198 -0.00002 0.00000 0.01306 0.01306 2.61504 Item Value Threshold Converged? Maximum Force 0.001013 0.000015 NO RMS Force 0.000237 0.000010 NO Maximum Displacement 0.032075 0.000060 NO RMS Displacement 0.009084 0.000040 NO Predicted change in Energy=-1.711864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816437 6.344599 -1.614242 2 6 0 -4.367391 4.040087 -0.289587 3 6 0 -5.370705 5.001963 -0.383426 4 6 0 -5.087281 6.188097 -1.065365 5 1 0 -3.613876 7.179250 -2.305249 6 1 0 -4.606243 3.029590 0.080689 7 1 0 -6.401565 4.771376 -0.074320 8 1 0 -5.892725 6.900784 -1.299295 9 6 0 -3.978249 4.767377 -3.085211 10 1 0 -3.002772 5.066956 -3.476282 11 6 0 -4.266375 3.572515 -2.397516 12 1 0 -3.554935 2.777329 -2.160126 13 6 0 -5.230341 5.185937 -3.774261 14 6 0 -5.696537 3.251957 -2.661904 15 8 0 -6.448929 2.347669 -2.336526 16 8 0 -5.541350 6.115018 -4.502211 17 8 0 -6.245669 4.251525 -3.489342 18 6 0 -2.632371 5.754551 -0.927576 19 1 0 -2.253844 6.518569 -0.191917 20 1 0 -1.803500 5.585565 -1.665174 21 6 0 -2.941129 4.460570 -0.185920 22 1 0 -2.707862 4.598387 0.907106 23 1 0 -2.268986 3.639740 -0.552862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714597 0.000000 3 C 2.394438 1.393073 0.000000 4 C 1.393128 2.394582 1.397242 0.000000 5 H 1.102345 3.805920 3.394176 2.165784 0.000000 6 H 3.806031 1.102387 2.165655 3.394261 4.888473 7 H 3.395479 2.172323 1.100631 2.171776 4.306520 8 H 2.172442 3.395547 2.171829 1.100629 2.506519 9 C 2.162767 2.914772 3.048542 2.707061 2.560906 10 H 2.400336 3.615477 3.895779 3.378559 2.491295 11 C 2.915546 2.161526 2.705444 3.047915 3.666443 12 H 3.618257 2.398657 3.376786 3.896142 4.404707 13 C 2.829718 3.768370 3.398723 2.891870 2.957069 14 C 3.767864 2.831195 2.891392 3.397211 4.459631 15 O 4.840160 3.374468 3.467339 4.268351 5.602024 16 O 3.371705 4.840426 4.269942 3.467482 3.110368 17 O 3.714583 3.716324 3.312919 3.311773 4.110960 18 C 1.490530 2.521253 2.891534 2.496705 2.211583 19 H 2.120134 3.258757 3.471540 2.983369 2.598529 20 H 2.151892 3.294584 3.835156 3.392055 2.495393 21 C 2.521077 1.490563 2.496989 2.892014 3.512173 22 H 3.261194 2.120804 2.986483 3.475551 4.219115 23 H 3.292019 2.152416 3.391906 3.834002 4.172256 6 7 8 9 10 6 H 0.000000 7 H 2.506198 0.000000 8 H 4.306453 2.508757 0.000000 9 C 3.665679 3.864964 3.377297 0.000000 10 H 4.401594 4.817937 4.056356 1.092813 0.000000 11 C 2.559645 3.375433 3.863739 1.408416 2.234678 12 H 2.487998 4.053408 4.817590 2.235010 2.698064 13 C 4.460939 3.902973 3.083003 1.489200 2.250559 14 C 2.959730 3.082416 3.899888 2.329849 3.348702 15 O 3.115034 3.315746 4.702772 3.538329 4.535369 16 O 5.603326 4.706545 3.316559 2.503459 2.931781 17 O 4.114118 3.457879 3.455351 2.360216 3.343873 18 C 3.512575 3.987670 3.475907 2.727873 2.665687 19 H 4.216760 4.502233 3.822803 3.796234 3.668123 20 H 4.175693 4.933145 4.311082 2.723136 2.233231 21 C 2.211648 3.476158 3.988253 3.094453 3.346340 22 H 2.597679 3.825776 4.506949 4.192974 4.418214 23 H 2.497287 4.311359 4.931841 3.256676 3.334933 11 12 13 14 15 11 C 0.000000 12 H 1.093079 0.000000 13 C 2.329762 3.348703 0.000000 14 C 1.489302 2.250225 2.279245 0.000000 15 O 2.503500 2.931028 3.407023 1.220533 0.000000 16 O 3.538308 4.535568 1.220585 3.407041 4.439235 17 O 2.360242 3.343669 1.408970 1.409019 2.234941 18 C 3.097092 3.351739 3.895688 4.319720 5.306421 19 H 4.194542 4.423071 4.844443 5.350114 6.292415 20 H 3.264115 3.346445 4.043661 4.647035 5.702166 21 C 2.726917 2.665998 4.317736 3.896603 4.625378 22 H 3.794984 3.666291 5.350076 4.845913 5.438976 23 H 2.719712 2.231751 4.640880 4.043085 4.724704 16 17 18 19 20 16 O 0.000000 17 O 2.234855 0.000000 18 C 4.622781 4.677356 0.000000 19 H 5.435916 5.652182 1.126144 0.000000 20 H 4.722353 4.983986 1.122334 1.801053 0.000000 21 C 5.303651 4.677209 1.523080 2.169736 2.178992 22 H 6.292021 5.653772 2.169902 2.258558 2.899830 23 H 5.694974 4.981085 2.178276 2.901408 2.289137 21 22 23 21 C 0.000000 22 H 1.126105 0.000000 23 H 1.122580 1.800867 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303012 1.356605 0.298382 2 6 0 1.303302 -1.357991 0.295669 3 6 0 0.845722 -0.700452 1.435368 4 6 0 0.845376 0.696789 1.436810 5 1 0 1.152233 2.443563 0.193732 6 1 0 1.153061 -2.444909 0.189384 7 1 0 0.348998 -1.257126 2.244545 8 1 0 0.347868 1.251630 2.246762 9 6 0 -0.276656 0.703759 -1.026759 10 1 0 0.143506 1.347719 -1.803303 11 6 0 -0.277449 -0.704656 -1.025912 12 1 0 0.140784 -1.350343 -1.802438 13 6 0 -1.465839 1.140295 -0.243816 14 6 0 -1.467547 -1.138949 -0.242921 15 8 0 -1.950960 -2.218464 0.058179 16 8 0 -1.947149 2.220769 0.057419 17 8 0 -2.154611 0.001400 0.218470 18 6 0 2.401990 0.761865 -0.514152 19 1 0 3.375930 1.127981 -0.083340 20 1 0 2.355174 1.147612 -1.567072 21 6 0 2.400994 -0.761212 -0.517167 22 1 0 3.375997 -1.130561 -0.091653 23 1 0 2.350780 -1.141516 -1.572170 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577381 0.8583317 0.6510879 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 468.6372839433 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001575 -0.000108 -0.000083 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515042395292E-01 A.U. after 13 cycles NFock= 12 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 -0.000034490 -0.000088999 -0.000059895 2 6 0.000076191 -0.000051266 -0.000110524 3 6 -0.000007445 0.000100323 0.000043471 4 6 0.000061095 -0.000050916 -0.000005162 5 1 -0.000000550 0.000015379 0.000007006 6 1 0.000018778 0.000023079 0.000042960 7 1 -0.000002749 -0.000008939 -0.000006610 8 1 0.000007666 -0.000001369 -0.000000652 9 6 -0.000085046 0.000115299 0.000030958 10 1 0.000056201 0.000035314 -0.000007471 11 6 0.000020768 -0.000239797 0.000031482 12 1 -0.000013714 0.000078798 -0.000029673 13 6 -0.000010444 0.000031298 -0.000007981 14 6 0.000023128 0.000098943 -0.000062130 15 8 -0.000043092 -0.000023034 0.000015345 16 8 0.000004334 -0.000026261 -0.000007615 17 8 0.000025741 -0.000050402 0.000032429 18 6 -0.000143372 0.000054632 0.000124794 19 1 0.000056125 0.000005759 -0.000012395 20 1 0.000007554 -0.000056234 -0.000001099 21 6 0.000123392 0.000020021 -0.000052360 22 1 -0.000025932 -0.000003471 0.000006433 23 1 -0.000114141 0.000021844 0.000028690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239797 RMS 0.000060089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089520 RMS 0.000027544 Search for a saddle point. Step number 42 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.27825 0.00057 0.00544 0.00835 0.00930 Eigenvalues --- 0.01174 0.01454 0.01573 0.01913 0.02152 Eigenvalues --- 0.02404 0.02847 0.03194 0.03582 0.03682 Eigenvalues --- 0.04066 0.04427 0.04705 0.04810 0.05712 Eigenvalues --- 0.06436 0.06718 0.07960 0.08960 0.09251 Eigenvalues --- 0.09717 0.10009 0.10987 0.11595 0.11609 Eigenvalues --- 0.12201 0.14589 0.15625 0.16442 0.17322 Eigenvalues --- 0.19528 0.21502 0.24287 0.26673 0.29616 Eigenvalues --- 0.30096 0.31965 0.33036 0.33352 0.35052 Eigenvalues --- 0.35783 0.36315 0.36937 0.39702 0.40391 Eigenvalues --- 0.40888 0.41037 0.41719 0.42889 0.46580 Eigenvalues --- 0.49082 0.50007 0.56213 0.59728 0.69315 Eigenvalues --- 0.96192 0.98905 1.22327 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R4 R1 1 -0.27148 0.25803 -0.23708 0.22317 0.22310 R13 R7 A16 A20 R16 1 -0.20850 -0.19632 -0.18746 -0.18275 -0.17816 RFO step: Lambda0=6.103708289D-09 Lambda=-1.95713990D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439923 RMS(Int)= 0.00001547 Iteration 2 RMS(Cart)= 0.00003386 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63263 -0.00007 0.00000 -0.00042 -0.00042 2.63221 R2 2.08313 0.00001 0.00000 0.00005 0.00005 2.08318 R3 2.81669 -0.00002 0.00000 0.00001 0.00001 2.81670 R4 2.63253 0.00002 0.00000 0.00018 0.00018 2.63270 R5 2.08321 -0.00001 0.00000 -0.00006 -0.00006 2.08315 R6 2.81676 -0.00008 0.00000 -0.00010 -0.00010 2.81665 R7 2.64040 -0.00005 0.00000 -0.00006 -0.00006 2.64034 R8 2.07989 0.00000 0.00000 -0.00003 -0.00003 2.07986 R9 2.07989 -0.00001 0.00000 0.00001 0.00001 2.07990 R10 2.06512 0.00006 0.00000 0.00043 0.00043 2.06554 R11 2.66152 0.00009 0.00000 0.00039 0.00038 2.66190 R12 2.81418 0.00000 0.00000 -0.00009 -0.00009 2.81409 R13 4.22020 -0.00002 0.00000 -0.00726 -0.00726 4.21293 R14 2.06562 -0.00007 0.00000 -0.00026 -0.00026 2.06536 R15 2.81437 0.00000 0.00000 -0.00010 -0.00010 2.81427 R16 4.21740 0.00003 0.00000 0.00724 0.00724 4.22464 R17 2.30657 -0.00002 0.00000 -0.00008 -0.00008 2.30649 R18 2.66257 0.00000 0.00000 0.00004 0.00004 2.66261 R19 2.30647 0.00005 0.00000 0.00014 0.00014 2.30661 R20 2.66266 -0.00005 0.00000 -0.00037 -0.00037 2.66229 R21 2.12810 0.00001 0.00000 0.00000 0.00000 2.12810 R22 2.12090 -0.00001 0.00000 0.00040 0.00041 2.12131 R23 2.87820 -0.00006 0.00000 -0.00027 -0.00026 2.87794 R24 2.12803 0.00000 0.00000 0.00011 0.00011 2.12814 R25 2.12137 -0.00008 0.00000 -0.00064 -0.00064 2.12073 A1 2.09400 0.00000 0.00000 0.00006 0.00006 2.09406 A2 2.09288 -0.00002 0.00000 0.00032 0.00032 2.09320 A3 2.02923 0.00001 0.00000 -0.00005 -0.00005 2.02917 A4 2.09381 0.00002 0.00000 0.00029 0.00029 2.09410 A5 2.09330 -0.00001 0.00000 -0.00120 -0.00121 2.09209 A6 2.02923 -0.00002 0.00000 -0.00010 -0.00010 2.02913 A7 2.06341 -0.00002 0.00000 -0.00042 -0.00042 2.06299 A8 2.10713 0.00000 0.00000 0.00013 0.00013 2.10726 A9 2.10007 0.00001 0.00000 0.00026 0.00026 2.10033 A10 2.06314 0.00002 0.00000 0.00026 0.00026 2.06341 A11 2.10724 -0.00001 0.00000 -0.00018 -0.00018 2.10706 A12 2.10016 0.00000 0.00000 -0.00010 -0.00010 2.10006 A13 2.20175 -0.00003 0.00000 -0.00040 -0.00041 2.20133 A14 2.10351 0.00001 0.00000 0.00046 0.00047 2.10398 A15 1.86750 0.00001 0.00000 0.00009 0.00009 1.86759 A16 1.82637 0.00003 0.00000 -0.00114 -0.00115 1.82522 A17 2.20193 0.00000 0.00000 -0.00015 -0.00016 2.20177 A18 1.86750 -0.00004 0.00000 -0.00024 -0.00023 1.86727 A19 2.10248 0.00005 0.00000 0.00103 0.00103 2.10351 A20 1.82381 0.00001 0.00000 0.00311 0.00310 1.82690 A21 2.35198 0.00002 0.00000 0.00019 0.00019 2.35218 A22 1.90278 -0.00002 0.00000 -0.00015 -0.00015 1.90263 A23 2.02839 0.00000 0.00000 -0.00005 -0.00005 2.02834 A24 2.35197 0.00000 0.00000 0.00006 0.00006 2.35202 A25 1.90266 0.00002 0.00000 0.00017 0.00017 1.90283 A26 2.02851 -0.00003 0.00000 -0.00022 -0.00022 2.02829 A27 1.88428 0.00003 0.00000 0.00013 0.00013 1.88442 A28 1.87485 0.00003 0.00000 0.00111 0.00111 1.87597 A29 1.92146 -0.00002 0.00000 -0.00005 -0.00006 1.92140 A30 1.98189 0.00000 0.00000 0.00031 0.00030 1.98219 A31 1.85796 -0.00002 0.00000 -0.00096 -0.00097 1.85699 A32 1.90332 0.00001 0.00000 0.00042 0.00042 1.90374 A33 1.91964 -0.00001 0.00000 -0.00085 -0.00084 1.91880 A34 1.74299 -0.00002 0.00000 0.00314 0.00314 1.74613 A35 1.98207 0.00001 0.00000 -0.00040 -0.00041 1.98166 A36 1.87574 -0.00001 0.00000 -0.00079 -0.00079 1.87495 A37 1.92188 -0.00004 0.00000 0.00028 0.00028 1.92216 A38 1.90358 0.00000 0.00000 -0.00010 -0.00010 1.90348 A39 1.91842 0.00003 0.00000 0.00042 0.00042 1.91885 A40 1.85744 0.00002 0.00000 0.00062 0.00062 1.85805 A41 1.74463 0.00004 0.00000 -0.00301 -0.00302 1.74162 D1 2.95292 0.00001 0.00000 -0.00021 -0.00021 2.95271 D2 -0.01908 0.00000 0.00000 -0.00007 -0.00007 -0.01915 D3 -0.58814 -0.00001 0.00000 0.00071 0.00071 -0.58743 D4 2.72305 -0.00001 0.00000 0.00085 0.00085 2.72390 D5 -1.54196 0.00000 0.00000 -0.00659 -0.00659 -1.54856 D6 2.72498 0.00001 0.00000 -0.00604 -0.00604 2.71894 D7 0.56402 0.00004 0.00000 -0.00510 -0.00511 0.55892 D8 1.21449 -0.00002 0.00000 -0.00569 -0.00569 1.20880 D9 -0.80175 -0.00001 0.00000 -0.00514 -0.00513 -0.80688 D10 -2.96271 0.00002 0.00000 -0.00420 -0.00420 -2.96691 D11 -2.95320 -0.00001 0.00000 -0.00007 -0.00007 -2.95327 D12 0.01920 -0.00002 0.00000 -0.00030 -0.00030 0.01890 D13 0.58719 0.00003 0.00000 0.00284 0.00284 0.59003 D14 -2.72360 0.00001 0.00000 0.00261 0.00261 -2.72099 D15 -0.56016 0.00000 0.00000 -0.00715 -0.00715 -0.56730 D16 1.54688 0.00000 0.00000 -0.00807 -0.00807 1.53882 D17 -2.71997 -0.00001 0.00000 -0.00762 -0.00762 -2.72759 D18 2.96597 0.00002 0.00000 -0.00444 -0.00444 2.96153 D19 -1.21018 0.00002 0.00000 -0.00536 -0.00536 -1.21554 D20 0.80616 0.00001 0.00000 -0.00492 -0.00492 0.80124 D21 -0.00026 -0.00002 0.00000 0.00045 0.00045 0.00019 D22 2.97245 -0.00001 0.00000 0.00030 0.00030 2.97275 D23 -2.97337 0.00000 0.00000 0.00069 0.00069 -2.97268 D24 -0.00066 0.00001 0.00000 0.00054 0.00054 -0.00012 D25 -1.26091 0.00001 0.00000 0.00729 0.00730 -1.25361 D26 2.43350 0.00003 0.00000 0.00691 0.00691 2.44041 D27 -0.00161 0.00003 0.00000 0.00117 0.00117 -0.00044 D28 -2.64847 0.00000 0.00000 -0.00044 -0.00045 -2.64892 D29 2.64730 0.00001 0.00000 0.00163 0.00164 2.64894 D30 0.00044 -0.00002 0.00000 0.00002 0.00002 0.00047 D31 -0.44446 0.00000 0.00000 0.00083 0.00083 -0.44363 D32 2.68757 -0.00002 0.00000 -0.00011 -0.00011 2.68746 D33 -3.12671 0.00003 0.00000 0.00068 0.00068 -3.12603 D34 0.00532 0.00001 0.00000 -0.00026 -0.00026 0.00506 D35 -0.34683 -0.00003 0.00000 -0.01011 -0.01012 -0.35695 D36 1.25633 -0.00003 0.00000 0.00570 0.00569 1.26202 D37 -2.44005 -0.00002 0.00000 0.00713 0.00712 -2.43293 D38 3.12505 0.00001 0.00000 0.00064 0.00064 3.12569 D39 -0.00607 0.00001 0.00000 0.00022 0.00022 -0.00585 D40 0.44433 0.00000 0.00000 -0.00049 -0.00049 0.44384 D41 -2.68680 0.00000 0.00000 -0.00091 -0.00091 -2.68771 D42 0.35554 -0.00007 0.00000 -0.00955 -0.00954 0.34599 D43 -0.00912 0.00000 0.00000 0.00039 0.00039 -0.00873 D44 3.12490 -0.00002 0.00000 -0.00035 -0.00035 3.12455 D45 0.00940 -0.00001 0.00000 -0.00038 -0.00038 0.00902 D46 -3.12391 0.00000 0.00000 -0.00071 -0.00071 -3.12462 D47 -0.59329 0.00004 0.00000 0.00693 0.00693 -0.58636 D48 -2.62016 0.00002 0.00000 0.00617 0.00618 -2.61398 D49 1.60340 0.00002 0.00000 0.00667 0.00667 1.61007 D50 -0.00246 -0.00003 0.00000 0.00777 0.00777 0.00531 D51 -2.09376 -0.00002 0.00000 0.00910 0.00910 -2.08466 D52 2.15923 -0.00005 0.00000 0.00817 0.00817 2.16740 D53 2.08741 0.00003 0.00000 0.00967 0.00967 2.09708 D54 -0.00389 0.00003 0.00000 0.01100 0.01100 0.00711 D55 -2.03409 0.00000 0.00000 0.01007 0.01007 -2.02402 D56 -2.16441 0.00001 0.00000 0.00827 0.00827 -2.15614 D57 2.02748 0.00002 0.00000 0.00960 0.00960 2.03708 D58 -0.00272 -0.00002 0.00000 0.00867 0.00867 0.00595 D59 0.58720 0.00001 0.00000 0.00644 0.00644 0.59364 D60 -1.60914 0.00001 0.00000 0.00645 0.00646 -1.60268 D61 2.61504 -0.00001 0.00000 0.00600 0.00600 2.62104 Item Value Threshold Converged? Maximum Force 0.000090 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.017988 0.000060 NO RMS Displacement 0.004402 0.000040 NO Predicted change in Energy=-9.764230D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815218 6.344713 -1.613144 2 6 0 -4.368771 4.040064 -0.290416 3 6 0 -5.371102 5.003203 -0.383205 4 6 0 -5.085878 6.189502 -1.064037 5 1 0 -3.611690 7.179694 -2.303512 6 1 0 -4.608385 3.029413 0.078851 7 1 0 -6.402263 4.773500 -0.074508 8 1 0 -5.890284 6.903645 -1.297123 9 6 0 -3.980013 4.770148 -3.087027 10 1 0 -3.005324 5.072672 -3.478425 11 6 0 -4.264115 3.573685 -2.400025 12 1 0 -3.549865 2.781110 -2.162975 13 6 0 -5.233900 5.185939 -3.774388 14 6 0 -5.693627 3.249663 -2.663399 15 8 0 -6.443599 2.343358 -2.337776 16 8 0 -5.548230 6.114420 -4.501607 17 8 0 -6.246183 4.248196 -3.489469 18 6 0 -2.631575 5.751602 -0.928378 19 1 0 -2.246165 6.515628 -0.196312 20 1 0 -1.805640 5.576763 -1.668225 21 6 0 -2.942883 4.460638 -0.182827 22 1 0 -2.714934 4.603353 0.910750 23 1 0 -2.269429 3.638500 -0.543343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714303 0.000000 3 C 2.394405 1.393167 0.000000 4 C 1.392905 2.394330 1.397208 0.000000 5 H 1.102372 3.805655 3.394146 2.165642 0.000000 6 H 3.805677 1.102355 2.165891 3.394165 4.888138 7 H 3.395425 2.172472 1.100613 2.171889 4.306452 8 H 2.172136 3.395373 2.171745 1.100635 2.506195 9 C 2.163040 2.916365 3.049606 2.707395 2.560365 10 H 2.398602 3.617827 3.896424 3.377171 2.487497 11 C 2.915354 2.163079 2.708599 3.050026 3.665826 12 H 3.615521 2.400427 3.379672 3.896683 4.401263 13 C 2.833089 3.768227 3.398873 2.893968 2.961436 14 C 3.769720 2.830375 2.894514 3.401466 4.461964 15 O 4.841934 3.372745 3.470645 4.273014 5.604555 16 O 3.376327 4.840269 4.269358 3.469336 3.117149 17 O 3.718276 3.715096 3.314315 3.316278 4.115912 18 C 1.490535 2.520756 2.891768 2.496750 2.211575 19 H 2.120979 3.262320 3.476721 2.987185 2.597294 20 H 2.152019 3.290812 3.833115 3.391232 2.496957 21 C 2.521213 1.490509 2.496153 2.891009 3.512531 22 H 3.257760 2.120206 2.981515 3.469442 4.215826 23 H 3.295076 2.152316 3.392409 3.835508 4.176113 6 7 8 9 10 6 H 0.000000 7 H 2.506662 0.000000 8 H 4.306535 2.508870 0.000000 9 C 3.667123 3.865562 3.377085 0.000000 10 H 4.404421 4.818231 4.053830 1.093038 0.000000 11 C 2.561168 3.379240 3.866453 1.408619 2.234830 12 H 2.491566 4.058015 4.818979 2.234988 2.697812 13 C 4.459745 3.901831 3.085158 1.489154 2.250994 14 C 2.957397 3.086519 3.906017 2.329765 3.348821 15 O 3.111072 3.321096 4.710131 3.538353 4.535634 16 O 5.601890 4.703897 3.317921 2.503479 2.932322 17 O 4.111049 3.458651 3.461858 2.360068 3.344107 18 C 3.511780 3.987965 3.475969 2.727875 2.665216 19 H 4.220129 4.508103 3.826479 3.795940 3.664793 20 H 4.170929 4.930934 4.310760 2.718736 2.229388 21 C 2.211510 3.475187 3.987119 3.099324 3.352529 22 H 2.598942 3.820481 4.499877 4.196483 4.423736 23 H 2.495762 4.311421 4.933553 3.267576 3.348596 11 12 13 14 15 11 C 0.000000 12 H 1.092941 0.000000 13 C 2.329961 3.349003 0.000000 14 C 1.489248 2.250707 2.279212 0.000000 15 O 2.503544 2.931873 3.406977 1.220605 0.000000 16 O 3.538493 4.535815 1.220544 3.406902 4.439004 17 O 2.360180 3.343959 1.408992 1.408822 2.234676 18 C 3.094229 3.345342 3.897671 4.318120 5.304155 19 H 4.193269 4.417468 4.847398 5.351452 6.293820 20 H 3.254528 3.332082 4.042478 4.639203 5.693318 21 C 2.729159 2.666501 4.321357 3.896959 4.624035 22 H 3.797553 3.669532 5.351179 4.845579 5.437228 23 H 2.725847 2.235585 4.649979 4.046105 4.724519 16 17 18 19 20 16 O 0.000000 17 O 2.234805 0.000000 18 C 4.626713 4.678121 0.000000 19 H 5.440604 5.655642 1.126143 0.000000 20 H 4.724839 4.980005 1.122548 1.800573 0.000000 21 C 5.307984 4.678762 1.522940 2.169927 2.178409 22 H 6.293211 5.653122 2.169750 2.258789 2.902664 23 H 5.705135 4.986578 2.178211 2.898075 2.288520 21 22 23 21 C 0.000000 22 H 1.126162 0.000000 23 H 1.122240 1.801057 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304549 1.358036 0.294598 2 6 0 1.302941 -1.356264 0.298638 3 6 0 0.847446 -0.695716 1.437548 4 6 0 0.848480 0.701490 1.435270 5 1 0 1.154397 2.444865 0.187445 6 1 0 1.151861 -2.443266 0.194777 7 1 0 0.351176 -1.249979 2.248633 8 1 0 0.352850 1.258887 2.244626 9 6 0 -0.278912 0.704722 -1.026227 10 1 0 0.140552 1.349698 -1.802622 11 6 0 -0.277431 -0.703897 -1.026410 12 1 0 0.142874 -1.348114 -1.802844 13 6 0 -1.468487 1.138878 -0.242647 14 6 0 -1.466648 -1.140333 -0.243373 15 8 0 -1.948216 -2.220754 0.057726 16 8 0 -1.951853 2.218248 0.059090 17 8 0 -2.155419 -0.001535 0.218699 18 6 0 2.400874 0.760270 -0.519308 19 1 0 3.376706 1.130890 -0.096709 20 1 0 2.348245 1.139261 -1.574633 21 6 0 2.402523 -0.762659 -0.513870 22 1 0 3.376216 -1.127849 -0.081667 23 1 0 2.357011 -1.149228 -1.566446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576666 0.8576402 0.6507587 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 468.5831086409 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000593 -0.000232 -0.000397 Ang= 0.09 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) = -0.515035928367E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 0.000095979 0.000049395 0.000005832 2 6 -0.000081559 0.000066334 0.000138642 3 6 0.000095048 -0.000253872 -0.000023843 4 6 -0.000056477 0.000076051 -0.000072390 5 1 0.000008062 0.000018608 0.000039056 6 1 -0.000014182 -0.000000875 -0.000031549 7 1 -0.000006509 -0.000006565 -0.000029445 8 1 -0.000009602 0.000005323 0.000003856 9 6 0.000110407 -0.000249853 0.000192191 10 1 -0.000104786 -0.000009502 -0.000032446 11 6 -0.000039386 0.000223659 -0.000146251 12 1 -0.000016461 0.000050917 0.000048056 13 6 0.000024943 -0.000039666 0.000005672 14 6 0.000004159 -0.000115780 0.000096124 15 8 0.000044447 0.000023821 -0.000005116 16 8 -0.000000958 0.000029390 -0.000009278 17 8 -0.000042340 0.000093092 -0.000050121 18 6 0.000149443 0.000052657 -0.000061500 19 1 -0.000062469 0.000007393 -0.000002151 20 1 -0.000057391 0.000006112 0.000006590 21 6 -0.000067210 0.000102080 -0.000031851 22 1 0.000024528 -0.000040438 -0.000002524 23 1 0.000002315 -0.000088280 -0.000037556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253872 RMS 0.000079970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225699 RMS 0.000052791 Search for a saddle point. Step number 43 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.27806 0.00076 0.00530 0.00817 0.00969 Eigenvalues --- 0.01173 0.01473 0.01568 0.01886 0.02214 Eigenvalues --- 0.02408 0.02848 0.03169 0.03546 0.03692 Eigenvalues --- 0.04067 0.04423 0.04704 0.04806 0.05696 Eigenvalues --- 0.06435 0.06738 0.07967 0.08972 0.09261 Eigenvalues --- 0.09711 0.10002 0.10977 0.11592 0.11611 Eigenvalues --- 0.12204 0.14560 0.15606 0.16445 0.17311 Eigenvalues --- 0.19524 0.21509 0.24362 0.26672 0.29664 Eigenvalues --- 0.30214 0.31965 0.33043 0.33368 0.35050 Eigenvalues --- 0.35782 0.36316 0.36944 0.39744 0.40445 Eigenvalues --- 0.40904 0.41062 0.41722 0.42887 0.46577 Eigenvalues --- 0.49085 0.50001 0.56203 0.59727 0.69316 Eigenvalues --- 0.96202 0.98944 1.22009 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26896 -0.25757 0.23788 -0.22253 -0.22244 R13 R7 A16 R16 A20 1 0.21047 0.19577 0.18584 0.18396 0.18353 RFO step: Lambda0=9.858938388D-10 Lambda=-2.18593838D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00332157 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00001822 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63221 0.00006 0.00000 0.00022 0.00023 2.63243 R2 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08316 R3 2.81670 -0.00003 0.00000 -0.00002 -0.00002 2.81668 R4 2.63270 -0.00014 0.00000 -0.00016 -0.00016 2.63255 R5 2.08315 -0.00001 0.00000 0.00003 0.00003 2.08318 R6 2.81665 0.00002 0.00000 0.00006 0.00006 2.81671 R7 2.64034 0.00014 0.00000 0.00005 0.00005 2.64039 R8 2.07986 0.00000 0.00000 0.00003 0.00003 2.07988 R9 2.07990 0.00001 0.00000 -0.00001 -0.00001 2.07989 R10 2.06554 -0.00005 0.00000 -0.00020 -0.00020 2.06534 R11 2.66190 -0.00023 0.00000 -0.00021 -0.00021 2.66169 R12 2.81409 0.00001 0.00000 0.00006 0.00006 2.81415 R13 4.21293 0.00000 0.00000 0.00506 0.00506 4.21799 R14 2.06536 -0.00002 0.00000 0.00007 0.00006 2.06542 R15 2.81427 -0.00002 0.00000 0.00003 0.00003 2.81430 R16 4.22464 -0.00007 0.00000 -0.00691 -0.00691 4.21774 R17 2.30649 0.00003 0.00000 0.00004 0.00004 2.30654 R18 2.66261 -0.00001 0.00000 -0.00003 -0.00003 2.66258 R19 2.30661 -0.00005 0.00000 -0.00007 -0.00007 2.30654 R20 2.66229 0.00008 0.00000 0.00021 0.00021 2.66250 R21 2.12810 -0.00002 0.00000 0.00000 0.00000 2.12810 R22 2.12131 -0.00007 0.00000 -0.00020 -0.00020 2.12111 R23 2.87794 0.00005 0.00000 0.00010 0.00010 2.87804 R24 2.12814 0.00000 0.00000 -0.00008 -0.00008 2.12805 R25 2.12073 0.00002 0.00000 0.00034 0.00035 2.12107 A1 2.09406 0.00001 0.00000 -0.00002 -0.00002 2.09404 A2 2.09320 0.00002 0.00000 -0.00035 -0.00035 2.09285 A3 2.02917 -0.00002 0.00000 0.00004 0.00004 2.02922 A4 2.09410 -0.00002 0.00000 -0.00020 -0.00020 2.09390 A5 2.09209 0.00002 0.00000 0.00092 0.00092 2.09302 A6 2.02913 0.00002 0.00000 -0.00008 -0.00008 2.02905 A7 2.06299 0.00003 0.00000 0.00027 0.00027 2.06326 A8 2.10726 -0.00001 0.00000 -0.00011 -0.00011 2.10715 A9 2.10033 -0.00002 0.00000 -0.00017 -0.00017 2.10016 A10 2.06341 -0.00004 0.00000 -0.00015 -0.00016 2.06325 A11 2.10706 0.00002 0.00000 0.00012 0.00012 2.10718 A12 2.10006 0.00002 0.00000 0.00006 0.00006 2.10012 A13 2.20133 0.00009 0.00000 0.00014 0.00013 2.20147 A14 2.10398 -0.00008 0.00000 -0.00026 -0.00026 2.10373 A15 1.86759 0.00000 0.00000 -0.00005 -0.00005 1.86754 A16 1.82522 -0.00004 0.00000 0.00122 0.00122 1.82643 A17 2.20177 -0.00002 0.00000 0.00008 0.00007 2.20184 A18 1.86727 0.00007 0.00000 0.00013 0.00013 1.86740 A19 2.10351 -0.00005 0.00000 -0.00046 -0.00046 2.10305 A20 1.82690 0.00000 0.00000 -0.00196 -0.00197 1.82493 A21 2.35218 -0.00002 0.00000 -0.00011 -0.00011 2.35207 A22 1.90263 0.00003 0.00000 0.00007 0.00007 1.90270 A23 2.02834 0.00000 0.00000 0.00004 0.00004 2.02838 A24 2.35202 -0.00001 0.00000 -0.00001 -0.00001 2.35202 A25 1.90283 -0.00003 0.00000 -0.00009 -0.00009 1.90274 A26 2.02829 0.00004 0.00000 0.00009 0.00009 2.02839 A27 1.88442 -0.00006 0.00000 -0.00007 -0.00007 1.88435 A28 1.87597 0.00000 0.00000 -0.00056 -0.00056 1.87541 A29 1.92140 -0.00005 0.00000 0.00002 0.00002 1.92142 A30 1.98219 0.00000 0.00000 -0.00016 -0.00017 1.98202 A31 1.85699 0.00006 0.00000 0.00050 0.00050 1.85749 A32 1.90374 -0.00002 0.00000 -0.00011 -0.00011 1.90363 A33 1.91880 0.00001 0.00000 0.00033 0.00034 1.91914 A34 1.74613 -0.00019 0.00000 -0.00241 -0.00241 1.74372 A35 1.98166 0.00002 0.00000 0.00027 0.00026 1.98192 A36 1.87495 0.00004 0.00000 0.00052 0.00052 1.87547 A37 1.92216 -0.00010 0.00000 -0.00047 -0.00047 1.92169 A38 1.90348 -0.00002 0.00000 0.00017 0.00017 1.90366 A39 1.91885 0.00006 0.00000 -0.00021 -0.00021 1.91864 A40 1.85805 0.00000 0.00000 -0.00029 -0.00029 1.85776 A41 1.74162 -0.00022 0.00000 0.00290 0.00290 1.74451 D1 2.95271 0.00000 0.00000 0.00044 0.00044 2.95315 D2 -0.01915 0.00000 0.00000 0.00028 0.00028 -0.01887 D3 -0.58743 0.00004 0.00000 -0.00048 -0.00047 -0.58791 D4 2.72390 0.00003 0.00000 -0.00064 -0.00064 2.72326 D5 -1.54856 -0.00004 0.00000 0.00485 0.00485 -1.54370 D6 2.71894 -0.00008 0.00000 0.00456 0.00456 2.72351 D7 0.55892 -0.00006 0.00000 0.00423 0.00423 0.56314 D8 1.20880 0.00000 0.00000 0.00396 0.00396 1.21276 D9 -0.80688 -0.00005 0.00000 0.00367 0.00367 -0.80321 D10 -2.96691 -0.00003 0.00000 0.00334 0.00333 -2.96358 D11 -2.95327 -0.00001 0.00000 -0.00012 -0.00013 -2.95339 D12 0.01890 0.00001 0.00000 -0.00016 -0.00016 0.01875 D13 0.59003 -0.00008 0.00000 -0.00191 -0.00191 0.58812 D14 -2.72099 -0.00005 0.00000 -0.00194 -0.00194 -2.72293 D15 -0.56730 0.00003 0.00000 0.00560 0.00560 -0.56170 D16 1.53882 0.00005 0.00000 0.00634 0.00634 1.54516 D17 -2.72759 0.00002 0.00000 0.00604 0.00604 -2.72155 D18 2.96153 -0.00002 0.00000 0.00392 0.00392 2.96545 D19 -1.21554 0.00000 0.00000 0.00466 0.00466 -1.21087 D20 0.80124 -0.00004 0.00000 0.00436 0.00436 0.80560 D21 0.00019 0.00003 0.00000 -0.00067 -0.00067 -0.00048 D22 2.97275 0.00003 0.00000 -0.00050 -0.00050 2.97225 D23 -2.97268 0.00000 0.00000 -0.00064 -0.00064 -2.97333 D24 -0.00012 0.00001 0.00000 -0.00048 -0.00048 -0.00059 D25 -1.25361 -0.00008 0.00000 -0.00525 -0.00525 -1.25886 D26 2.44041 -0.00008 0.00000 -0.00484 -0.00484 2.43557 D27 -0.00044 0.00001 0.00000 -0.00064 -0.00064 -0.00109 D28 -2.64892 0.00002 0.00000 0.00002 0.00002 -2.64889 D29 2.64894 -0.00002 0.00000 -0.00108 -0.00108 2.64786 D30 0.00047 -0.00001 0.00000 -0.00041 -0.00041 0.00005 D31 -0.44363 0.00002 0.00000 -0.00037 -0.00037 -0.44400 D32 2.68746 0.00004 0.00000 0.00011 0.00011 2.68757 D33 -3.12603 -0.00002 0.00000 -0.00009 -0.00009 -3.12612 D34 0.00506 0.00001 0.00000 0.00039 0.00039 0.00545 D35 -0.35695 0.00005 0.00000 0.00728 0.00727 -0.34967 D36 1.26202 0.00003 0.00000 -0.00462 -0.00463 1.25740 D37 -2.43293 0.00005 0.00000 -0.00520 -0.00520 -2.43813 D38 3.12569 0.00000 0.00000 0.00018 0.00018 3.12588 D39 -0.00585 0.00000 0.00000 0.00031 0.00031 -0.00554 D40 0.44384 0.00000 0.00000 0.00064 0.00064 0.44448 D41 -2.68771 0.00001 0.00000 0.00076 0.00076 -2.68694 D42 0.34599 -0.00003 0.00000 0.00707 0.00708 0.35307 D43 -0.00873 -0.00001 0.00000 -0.00019 -0.00019 -0.00892 D44 3.12455 0.00002 0.00000 0.00019 0.00019 3.12474 D45 0.00902 0.00000 0.00000 -0.00007 -0.00007 0.00896 D46 -3.12462 0.00001 0.00000 0.00003 0.00003 -3.12458 D47 -0.58636 0.00001 0.00000 -0.00492 -0.00492 -0.59127 D48 -2.61398 0.00000 0.00000 -0.00454 -0.00454 -2.61852 D49 1.61007 -0.00001 0.00000 -0.00487 -0.00488 1.60519 D50 0.00531 0.00002 0.00000 -0.00635 -0.00635 -0.00104 D51 -2.08466 -0.00003 0.00000 -0.00730 -0.00730 -2.09196 D52 2.16740 -0.00005 0.00000 -0.00693 -0.00693 2.16047 D53 2.09708 0.00001 0.00000 -0.00723 -0.00724 2.08984 D54 0.00711 -0.00004 0.00000 -0.00819 -0.00819 -0.00108 D55 -2.02402 -0.00006 0.00000 -0.00781 -0.00782 -2.03183 D56 -2.15614 0.00007 0.00000 -0.00651 -0.00651 -2.16265 D57 2.03708 0.00002 0.00000 -0.00746 -0.00746 2.02962 D58 0.00595 0.00000 0.00000 -0.00709 -0.00709 -0.00113 D59 0.59364 -0.00007 0.00000 -0.00476 -0.00477 0.58887 D60 -1.60268 -0.00006 0.00000 -0.00463 -0.00463 -1.60731 D61 2.62104 -0.00007 0.00000 -0.00456 -0.00456 2.61649 Item Value Threshold Converged? Maximum Force 0.000226 0.000015 NO RMS Force 0.000053 0.000010 NO Maximum Displacement 0.014454 0.000060 NO RMS Displacement 0.003320 0.000040 NO Predicted change in Energy=-1.092459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816176 6.344607 -1.613915 2 6 0 -4.367763 4.040203 -0.289561 3 6 0 -5.370742 5.002488 -0.382944 4 6 0 -5.086896 6.188507 -1.064897 5 1 0 -3.613342 7.179352 -2.304753 6 1 0 -4.606749 3.029805 0.080852 7 1 0 -6.401637 4.772220 -0.073732 8 1 0 -5.892096 6.901514 -1.298699 9 6 0 -3.978866 4.768212 -3.085678 10 1 0 -3.003441 5.068733 -3.476492 11 6 0 -4.265823 3.572708 -2.398423 12 1 0 -3.553474 2.778505 -2.160945 13 6 0 -5.231306 5.185809 -3.774646 14 6 0 -5.695767 3.251221 -2.662645 15 8 0 -6.447666 2.346574 -2.336992 16 8 0 -5.543137 6.114549 -4.502649 17 8 0 -6.245710 4.250308 -3.489977 18 6 0 -2.632271 5.753872 -0.927577 19 1 0 -2.251730 6.517854 -0.192925 20 1 0 -1.804072 5.583287 -1.665729 21 6 0 -2.941534 4.460540 -0.185180 22 1 0 -2.709363 4.599224 0.907983 23 1 0 -2.269512 3.639321 -0.550992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714487 0.000000 3 C 2.394420 1.393083 0.000000 4 C 1.393025 2.394475 1.397236 0.000000 5 H 1.102360 3.805839 3.394192 2.165728 0.000000 6 H 3.805937 1.102372 2.165703 3.394213 4.888426 7 H 3.395463 2.172343 1.100627 2.171824 4.306545 8 H 2.172314 3.395446 2.171800 1.100631 2.506404 9 C 2.162771 2.915392 3.049094 2.707125 2.560673 10 H 2.399497 3.616045 3.895965 3.377939 2.489912 11 C 2.915658 2.162462 2.706894 3.048747 3.666386 12 H 3.617366 2.399380 3.377847 3.896257 4.403602 13 C 2.830930 3.768811 3.399513 2.892922 2.958480 14 C 3.768519 2.831539 2.893029 3.398702 4.460358 15 O 4.840645 3.374366 3.468710 4.269704 5.602693 16 O 3.373442 4.840922 4.270640 3.468684 3.112662 17 O 3.715956 3.716650 3.314362 3.313680 4.112592 18 C 1.490524 2.521043 2.891441 2.496588 2.211585 19 H 2.120547 3.259707 3.472849 2.984456 2.598343 20 H 2.151943 3.293548 3.834580 3.391788 2.495843 21 C 2.521110 1.490540 2.496773 2.891773 3.512244 22 H 3.260578 2.120592 2.985307 3.474298 4.218520 23 H 3.292499 2.152141 3.391769 3.834071 4.172933 6 7 8 9 10 6 H 0.000000 7 H 2.506298 0.000000 8 H 4.306438 2.508798 0.000000 9 C 3.666498 3.865444 3.377087 0.000000 10 H 4.402558 4.818136 4.055391 1.092933 0.000000 11 C 2.560816 3.377087 3.864596 1.408508 2.234711 12 H 2.489617 4.055045 4.817865 2.234955 2.697840 13 C 4.461310 3.903523 3.083926 1.489184 2.250774 14 C 2.960027 3.084503 3.901735 2.329800 3.348779 15 O 3.114763 3.317864 4.704698 3.538338 4.535559 16 O 5.603655 4.706822 3.317587 2.503472 2.932028 17 O 4.114200 3.459398 3.457692 2.360140 3.343996 18 C 3.512269 3.987582 3.475813 2.728048 2.665362 19 H 4.217530 4.503685 3.823898 3.796349 3.666993 20 H 4.174423 4.932534 4.310960 2.722193 2.232065 21 C 2.211497 3.475900 3.987994 3.095741 3.347606 22 H 2.597556 3.824472 4.505527 4.193987 4.419338 23 H 2.496681 4.311113 4.931945 3.258976 3.337727 11 12 13 14 15 11 C 0.000000 12 H 1.092975 0.000000 13 C 2.329859 3.348770 0.000000 14 C 1.489264 2.250463 2.279233 0.000000 15 O 2.503520 2.931536 3.406998 1.220568 0.000000 16 O 3.538397 4.535584 1.220568 3.406987 4.439130 17 O 2.360208 3.343750 1.408976 1.408933 2.234807 18 C 3.096669 3.350018 3.896599 4.319576 5.305975 19 H 4.194601 4.421580 4.845714 5.350869 6.293050 20 H 3.261823 3.342520 4.043693 4.645176 5.699988 21 C 2.727716 2.665963 4.318951 3.896933 4.625161 22 H 3.795870 3.666860 5.350822 4.846144 5.438677 23 H 2.720790 2.231930 4.642822 4.043380 4.724189 16 17 18 19 20 16 O 0.000000 17 O 2.234839 0.000000 18 C 4.624325 4.677985 0.000000 19 H 5.437807 5.653688 1.126141 0.000000 20 H 4.723449 4.983258 1.122444 1.800823 0.000000 21 C 5.305151 4.677976 1.522992 2.169892 2.178625 22 H 6.292967 5.654162 2.169893 2.258887 2.900332 23 H 5.697278 4.982077 2.178241 2.900772 2.288727 21 22 23 21 C 0.000000 22 H 1.126118 0.000000 23 H 1.122423 1.800969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303356 1.357068 0.297422 2 6 0 1.303731 -1.357419 0.296342 3 6 0 0.846993 -0.699271 1.436040 4 6 0 0.846526 0.697965 1.436460 5 1 0 1.152592 2.443992 0.192236 6 1 0 1.153769 -2.444434 0.190822 7 1 0 0.350798 -1.255482 2.245855 8 1 0 0.349464 1.253316 2.246339 9 6 0 -0.277481 0.704120 -1.026282 10 1 0 0.142678 1.348487 -1.802658 11 6 0 -0.277658 -0.704388 -1.026156 12 1 0 0.141398 -1.349353 -1.802691 13 6 0 -1.466944 1.139792 -0.243315 14 6 0 -1.467388 -1.139440 -0.243099 15 8 0 -1.950015 -2.219274 0.058258 16 8 0 -1.949086 2.219856 0.057994 17 8 0 -2.155161 0.000327 0.218408 18 6 0 2.401710 0.761769 -0.515535 19 1 0 3.376244 1.129201 -0.087199 20 1 0 2.353219 1.145790 -1.569127 21 6 0 2.401478 -0.761222 -0.516806 22 1 0 3.376332 -1.129684 -0.090146 23 1 0 2.351668 -1.142936 -1.571153 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577111 0.8579684 0.6509067 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 468.6092101189 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000473 0.000116 0.000222 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515046809174E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013491 -0.000000630 0.000002413 2 6 -0.000007773 0.000012699 0.000025417 3 6 0.000035961 -0.000070983 0.000001689 4 6 0.000009856 0.000016924 -0.000035305 5 1 0.000001588 0.000009215 0.000014869 6 1 0.000001214 0.000005149 -0.000003442 7 1 -0.000003369 -0.000005281 -0.000013074 8 1 -0.000000723 0.000001392 0.000001494 9 6 0.000015378 -0.000074244 0.000070005 10 1 -0.000024110 0.000016597 -0.000013144 11 6 -0.000010310 0.000016979 -0.000054569 12 1 -0.000008724 0.000038389 0.000007444 13 6 0.000003882 0.000000514 0.000000928 14 6 0.000006187 -0.000007268 0.000018638 15 8 0.000003442 -0.000001424 -0.000000667 16 8 0.000002272 -0.000002733 -0.000004875 17 8 -0.000006659 0.000019899 -0.000002540 18 6 0.000019390 0.000034826 0.000009034 19 1 -0.000006668 0.000004675 -0.000004858 20 1 -0.000024696 -0.000023085 0.000002615 21 6 0.000013175 0.000045501 -0.000032461 22 1 -0.000001979 -0.000010899 0.000000699 23 1 -0.000030827 -0.000026213 0.000009692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074244 RMS 0.000022604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069467 RMS 0.000017261 Search for a saddle point. Step number 44 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.27851 0.00117 0.00525 0.00824 0.00995 Eigenvalues --- 0.01166 0.01464 0.01557 0.01877 0.02243 Eigenvalues --- 0.02405 0.02865 0.03140 0.03492 0.03683 Eigenvalues --- 0.04092 0.04408 0.04718 0.04805 0.05761 Eigenvalues --- 0.06448 0.06773 0.07971 0.08965 0.09264 Eigenvalues --- 0.09709 0.09998 0.10967 0.11597 0.11615 Eigenvalues --- 0.12207 0.14517 0.15613 0.16447 0.17307 Eigenvalues --- 0.19540 0.21529 0.24443 0.26681 0.29712 Eigenvalues --- 0.30320 0.31978 0.33056 0.33415 0.35049 Eigenvalues --- 0.35786 0.36317 0.36944 0.39780 0.40497 Eigenvalues --- 0.40917 0.41103 0.41727 0.42882 0.46599 Eigenvalues --- 0.49077 0.50027 0.56204 0.59726 0.69331 Eigenvalues --- 0.96209 0.98978 1.21904 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.27022 -0.25731 0.23954 -0.22243 -0.22205 R13 R7 A16 A20 R16 1 0.20342 0.19534 0.18703 0.18422 0.17942 RFO step: Lambda0=6.860262636D-10 Lambda=-6.91666756D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035150 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63243 -0.00001 0.00000 0.00005 0.00005 2.63249 R2 2.08316 0.00000 0.00000 -0.00001 -0.00001 2.08315 R3 2.81668 -0.00002 0.00000 0.00000 0.00000 2.81668 R4 2.63255 -0.00005 0.00000 -0.00001 -0.00001 2.63253 R5 2.08318 -0.00001 0.00000 0.00000 0.00000 2.08318 R6 2.81671 -0.00002 0.00000 -0.00003 -0.00003 2.81668 R7 2.64039 0.00004 0.00000 0.00002 0.00002 2.64041 R8 2.07988 0.00000 0.00000 0.00000 0.00000 2.07988 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06534 0.00000 0.00000 -0.00003 -0.00003 2.06531 R11 2.66169 -0.00006 0.00000 -0.00005 -0.00005 2.66165 R12 2.81415 0.00000 0.00000 0.00002 0.00002 2.81417 R13 4.21799 0.00000 0.00000 -0.00063 -0.00063 4.21736 R14 2.06542 -0.00002 0.00000 -0.00002 -0.00002 2.06540 R15 2.81430 -0.00001 0.00000 -0.00003 -0.00003 2.81428 R16 4.21774 -0.00001 0.00000 0.00042 0.00042 4.21816 R17 2.30654 0.00000 0.00000 0.00001 0.00001 2.30655 R18 2.66258 -0.00001 0.00000 -0.00004 -0.00004 2.66254 R19 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R20 2.66250 0.00001 0.00000 0.00008 0.00008 2.66257 R21 2.12810 0.00000 0.00000 -0.00001 -0.00001 2.12808 R22 2.12111 -0.00003 0.00000 -0.00002 -0.00002 2.12109 R23 2.87804 0.00000 0.00000 0.00001 0.00001 2.87805 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12806 R25 2.12107 -0.00002 0.00000 0.00005 0.00005 2.12112 A1 2.09404 0.00000 0.00000 -0.00003 -0.00003 2.09401 A2 2.09285 0.00000 0.00000 0.00007 0.00007 2.09292 A3 2.02922 0.00000 0.00000 -0.00002 -0.00002 2.02920 A4 2.09390 0.00000 0.00000 0.00002 0.00002 2.09392 A5 2.09302 0.00000 0.00000 -0.00006 -0.00006 2.09296 A6 2.02905 0.00000 0.00000 0.00006 0.00006 2.02911 A7 2.06326 0.00001 0.00000 0.00000 0.00000 2.06326 A8 2.10715 0.00000 0.00000 0.00002 0.00002 2.10717 A9 2.10016 0.00000 0.00000 -0.00002 -0.00002 2.10014 A10 2.06325 -0.00001 0.00000 0.00001 0.00001 2.06326 A11 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A12 2.10012 0.00001 0.00000 0.00002 0.00002 2.10013 A13 2.20147 0.00002 0.00000 0.00008 0.00008 2.20154 A14 2.10373 -0.00003 0.00000 -0.00012 -0.00012 2.10361 A15 1.86754 0.00000 0.00000 -0.00002 -0.00002 1.86752 A16 1.82643 0.00000 0.00000 -0.00039 -0.00039 1.82605 A17 2.20184 -0.00001 0.00000 -0.00009 -0.00009 2.20175 A18 1.86740 0.00001 0.00000 0.00005 0.00005 1.86745 A19 2.10305 0.00000 0.00000 0.00007 0.00007 2.10312 A20 1.82493 0.00000 0.00000 0.00019 0.00019 1.82512 A21 2.35207 0.00000 0.00000 -0.00002 -0.00002 2.35204 A22 1.90270 0.00000 0.00000 0.00002 0.00002 1.90272 A23 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A24 2.35202 0.00000 0.00000 0.00000 0.00000 2.35202 A25 1.90274 -0.00001 0.00000 -0.00003 -0.00003 1.90271 A26 2.02839 0.00001 0.00000 0.00003 0.00003 2.02842 A27 1.88435 -0.00001 0.00000 -0.00001 -0.00001 1.88434 A28 1.87541 0.00001 0.00000 -0.00001 -0.00001 1.87540 A29 1.92142 -0.00002 0.00000 -0.00010 -0.00010 1.92132 A30 1.98202 0.00000 0.00000 -0.00001 -0.00001 1.98201 A31 1.85749 0.00002 0.00000 0.00008 0.00008 1.85757 A32 1.90363 0.00000 0.00000 0.00001 0.00001 1.90365 A33 1.91914 0.00000 0.00000 0.00003 0.00003 1.91917 A34 1.74372 -0.00007 0.00000 0.00035 0.00035 1.74407 A35 1.98192 0.00001 0.00000 0.00003 0.00003 1.98196 A36 1.87547 0.00001 0.00000 -0.00001 -0.00001 1.87546 A37 1.92169 -0.00005 0.00000 0.00004 0.00004 1.92173 A38 1.90366 -0.00001 0.00000 0.00002 0.00002 1.90368 A39 1.91864 0.00003 0.00000 0.00000 0.00000 1.91864 A40 1.85776 0.00000 0.00000 -0.00009 -0.00009 1.85766 A41 1.74451 -0.00007 0.00000 -0.00040 -0.00040 1.74412 D1 2.95315 0.00000 0.00000 0.00002 0.00002 2.95317 D2 -0.01887 0.00000 0.00000 0.00000 0.00000 -0.01887 D3 -0.58791 0.00001 0.00000 0.00009 0.00009 -0.58782 D4 2.72326 0.00001 0.00000 0.00007 0.00007 2.72332 D5 -1.54370 -0.00002 0.00000 -0.00054 -0.00054 -1.54425 D6 2.72351 -0.00003 0.00000 -0.00058 -0.00058 2.72293 D7 0.56314 -0.00002 0.00000 -0.00054 -0.00054 0.56261 D8 1.21276 -0.00001 0.00000 -0.00048 -0.00048 1.21228 D9 -0.80321 -0.00002 0.00000 -0.00051 -0.00051 -0.80373 D10 -2.96358 0.00000 0.00000 -0.00047 -0.00047 -2.96405 D11 -2.95339 -0.00001 0.00000 0.00009 0.00009 -2.95330 D12 0.01875 0.00000 0.00000 0.00010 0.00010 0.01885 D13 0.58812 -0.00002 0.00000 -0.00001 -0.00001 0.58811 D14 -2.72293 -0.00002 0.00000 0.00000 0.00000 -2.72293 D15 -0.56170 0.00001 0.00000 -0.00045 -0.00045 -0.56215 D16 1.54516 0.00002 0.00000 -0.00041 -0.00041 1.54475 D17 -2.72155 0.00000 0.00000 -0.00051 -0.00051 -2.72206 D18 2.96545 0.00000 0.00000 -0.00054 -0.00054 2.96491 D19 -1.21087 0.00000 0.00000 -0.00050 -0.00050 -1.21137 D20 0.80560 -0.00001 0.00000 -0.00059 -0.00059 0.80500 D21 -0.00048 0.00001 0.00000 0.00017 0.00017 -0.00031 D22 2.97225 0.00001 0.00000 0.00019 0.00019 2.97244 D23 -2.97333 0.00000 0.00000 0.00016 0.00016 -2.97317 D24 -0.00059 0.00000 0.00000 0.00018 0.00018 -0.00042 D25 -1.25886 -0.00002 0.00000 0.00029 0.00029 -1.25858 D26 2.43557 -0.00002 0.00000 0.00045 0.00045 2.43602 D27 -0.00109 0.00001 0.00000 0.00027 0.00027 -0.00081 D28 -2.64889 0.00000 0.00000 0.00019 0.00019 -2.64870 D29 2.64786 0.00000 0.00000 0.00009 0.00009 2.64795 D30 0.00005 -0.00001 0.00000 0.00001 0.00001 0.00006 D31 -0.44400 0.00001 0.00000 -0.00003 -0.00003 -0.44403 D32 2.68757 0.00001 0.00000 -0.00002 -0.00002 2.68755 D33 -3.12612 0.00000 0.00000 0.00007 0.00007 -3.12605 D34 0.00545 0.00001 0.00000 0.00009 0.00009 0.00554 D35 -0.34967 0.00000 0.00000 -0.00059 -0.00059 -0.35026 D36 1.25740 0.00000 0.00000 0.00052 0.00052 1.25791 D37 -2.43813 0.00001 0.00000 0.00060 0.00060 -2.43753 D38 3.12588 0.00000 0.00000 -0.00013 -0.00013 3.12574 D39 -0.00554 0.00000 0.00000 -0.00010 -0.00010 -0.00564 D40 0.44448 0.00000 0.00000 -0.00016 -0.00016 0.44432 D41 -2.68694 0.00000 0.00000 -0.00013 -0.00013 -2.68707 D42 0.35307 -0.00003 0.00000 -0.00073 -0.00073 0.35234 D43 -0.00892 0.00000 0.00000 -0.00015 -0.00015 -0.00907 D44 3.12474 0.00000 0.00000 -0.00014 -0.00014 3.12460 D45 0.00896 0.00000 0.00000 0.00016 0.00016 0.00911 D46 -3.12458 0.00000 0.00000 0.00018 0.00018 -3.12440 D47 -0.59127 0.00002 0.00000 0.00045 0.00045 -0.59083 D48 -2.61852 0.00001 0.00000 0.00046 0.00046 -2.61806 D49 1.60519 0.00000 0.00000 0.00039 0.00039 1.60558 D50 -0.00104 0.00000 0.00000 0.00067 0.00067 -0.00038 D51 -2.09196 -0.00001 0.00000 0.00064 0.00064 -2.09132 D52 2.16047 -0.00003 0.00000 0.00074 0.00074 2.16121 D53 2.08984 0.00001 0.00000 0.00066 0.00066 2.09050 D54 -0.00108 0.00000 0.00000 0.00064 0.00064 -0.00044 D55 -2.03183 -0.00002 0.00000 0.00074 0.00074 -2.03110 D56 -2.16265 0.00003 0.00000 0.00078 0.00078 -2.16187 D57 2.02962 0.00002 0.00000 0.00076 0.00076 2.03038 D58 -0.00113 0.00000 0.00000 0.00085 0.00085 -0.00028 D59 0.58887 -0.00002 0.00000 0.00049 0.00049 0.58937 D60 -1.60731 -0.00002 0.00000 0.00042 0.00042 -1.60689 D61 2.61649 -0.00003 0.00000 0.00045 0.00045 2.61693 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.001414 0.000060 NO RMS Displacement 0.000351 0.000040 NO Predicted change in Energy=-3.424541D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816084 6.344580 -1.613931 2 6 0 -4.367863 4.040107 -0.289712 3 6 0 -5.370841 5.002373 -0.383222 4 6 0 -5.086874 6.188471 -1.065008 5 1 0 -3.613185 7.179421 -2.304629 6 1 0 -4.606896 3.029634 0.080472 7 1 0 -6.401803 4.772074 -0.074253 8 1 0 -5.891999 6.901574 -1.298770 9 6 0 -3.978860 4.768430 -3.085655 10 1 0 -3.003600 5.069031 -3.476772 11 6 0 -4.265613 3.572909 -2.398398 12 1 0 -3.553088 2.778850 -2.161023 13 6 0 -5.231464 5.185923 -3.774414 14 6 0 -5.695550 3.251256 -2.662378 15 8 0 -6.447255 2.346460 -2.336704 16 8 0 -5.543462 6.114626 -4.502399 17 8 0 -6.245765 4.250408 -3.489521 18 6 0 -2.632205 5.753637 -0.927728 19 1 0 -2.251282 6.517660 -0.193328 20 1 0 -1.804305 5.582658 -1.666109 21 6 0 -2.941705 4.460544 -0.184997 22 1 0 -2.709906 4.599573 0.908204 23 1 0 -2.269469 3.639213 -0.550244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714519 0.000000 3 C 2.394459 1.393077 0.000000 4 C 1.393052 2.394478 1.397246 0.000000 5 H 1.102356 3.805880 3.394215 2.165733 0.000000 6 H 3.805949 1.102374 2.165715 3.394223 4.888445 7 H 3.395486 2.172351 1.100627 2.171822 4.306539 8 H 2.172324 3.395464 2.171819 1.100630 2.506381 9 C 2.162571 2.915318 3.048850 2.706885 2.560585 10 H 2.399444 3.616248 3.895936 3.377836 2.489831 11 C 2.915412 2.162240 2.706627 3.048534 3.666249 12 H 3.617030 2.399257 3.377700 3.896057 4.403323 13 C 2.830809 3.768534 3.399015 2.892558 2.958570 14 C 3.768327 2.831004 2.892472 3.398427 4.460348 15 O 4.840499 3.373794 3.468232 4.269531 5.602722 16 O 3.373420 4.840702 4.270190 3.468369 3.112869 17 O 3.715743 3.716116 3.313613 3.313212 4.112610 18 C 1.490523 2.521063 2.891541 2.496663 2.211569 19 H 2.120537 3.259981 3.473299 2.984757 2.598133 20 H 2.151860 3.293291 3.834411 3.391695 2.495878 21 C 2.521107 1.490524 2.496712 2.891695 3.512266 22 H 3.260344 2.120572 2.985064 3.473923 4.218272 23 H 3.292789 2.152174 3.391845 3.834249 4.173310 6 7 8 9 10 6 H 0.000000 7 H 2.506337 0.000000 8 H 4.306473 2.508806 0.000000 9 C 3.666361 3.865127 3.376887 0.000000 10 H 4.402689 4.817997 4.055213 1.092915 0.000000 11 C 2.560549 3.376825 3.864495 1.408482 2.234714 12 H 2.489519 4.054963 4.817763 2.234872 2.697787 13 C 4.460920 3.902839 3.083599 1.489197 2.250696 14 C 2.959308 3.083840 3.901646 2.329809 3.348751 15 O 3.113901 3.317281 4.704751 3.538339 4.535516 16 O 5.603306 4.706131 3.317229 2.503475 2.931907 17 O 4.113517 3.458401 3.457343 2.360151 3.343940 18 C 3.512273 3.987700 3.475872 2.727776 2.665379 19 H 4.217844 4.504228 3.824162 3.796036 3.666812 20 H 4.174086 4.932346 4.310884 2.721538 2.231731 21 C 2.211524 3.475858 3.987900 3.095852 3.348114 22 H 2.597772 3.824275 4.505070 4.194003 4.419803 23 H 2.496588 4.311162 4.932141 3.259672 3.338846 11 12 13 14 15 11 C 0.000000 12 H 1.092963 0.000000 13 C 2.329829 3.348727 0.000000 14 C 1.489250 2.250482 2.279240 0.000000 15 O 2.503506 2.931557 3.407009 1.220565 0.000000 16 O 3.538368 4.535530 1.220572 3.407007 4.439162 17 O 2.360202 3.343785 1.408956 1.408973 2.234861 18 C 3.096202 3.349388 3.896418 4.319144 5.305532 19 H 4.194213 4.420998 4.845533 5.350569 6.292787 20 H 3.260886 3.341335 4.043238 4.644328 5.699093 21 C 2.727595 2.665814 4.318922 3.896596 4.624724 22 H 3.795771 3.666898 5.350605 4.845728 5.438172 23 H 2.721150 2.232154 4.643383 4.043470 4.724039 16 17 18 19 20 16 O 0.000000 17 O 2.234829 0.000000 18 C 4.624284 4.677638 0.000000 19 H 5.437737 5.653425 1.126134 0.000000 20 H 4.723223 4.982599 1.122435 1.800861 0.000000 21 C 5.305194 4.677697 1.523000 2.169903 2.178649 22 H 6.292778 5.653689 2.169918 2.258931 2.900630 23 H 5.697915 4.982353 2.178270 2.900548 2.288780 21 22 23 21 C 0.000000 22 H 1.126120 0.000000 23 H 1.122449 1.800929 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303240 1.357192 0.297297 2 6 0 1.303510 -1.357327 0.296518 3 6 0 0.846532 -0.699048 1.436037 4 6 0 0.846215 0.698198 1.436354 5 1 0 1.152601 2.444125 0.192059 6 1 0 1.153396 -2.444320 0.190975 7 1 0 0.350060 -1.255128 2.245773 8 1 0 0.349150 1.253678 2.246140 9 6 0 -0.277398 0.704213 -1.026304 10 1 0 0.142500 1.348709 -1.802689 11 6 0 -0.277379 -0.704269 -1.026203 12 1 0 0.141859 -1.349078 -1.802752 13 6 0 -1.466941 1.139677 -0.243318 14 6 0 -1.467028 -1.139563 -0.243183 15 8 0 -1.949532 -2.219490 0.058026 16 8 0 -1.949268 2.219672 0.057959 17 8 0 -2.154923 0.000122 0.218473 18 6 0 2.401533 0.761754 -0.515639 19 1 0 3.376080 1.129511 -0.087631 20 1 0 2.352666 1.145390 -1.569344 21 6 0 2.401528 -0.761245 -0.516318 22 1 0 3.376238 -1.129420 -0.089077 23 1 0 2.352355 -1.143389 -1.570567 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577259 0.8581063 0.6509761 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 468.6205887361 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000022 0.000038 -0.000037 Ang= 0.01 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) = -0.515047255342E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.000000660 -0.000028026 -0.000016064 2 6 0.000012544 -0.000012786 -0.000009090 3 6 0.000012500 -0.000001666 -0.000009363 4 6 0.000004254 -0.000007435 -0.000005271 5 1 0.000001851 0.000013594 0.000014151 6 1 0.000002051 0.000008376 0.000006564 7 1 -0.000002399 -0.000005009 -0.000010186 8 1 -0.000000855 0.000000045 0.000002132 9 6 0.000003523 -0.000003597 0.000044275 10 1 -0.000006837 0.000012189 -0.000018607 11 6 -0.000014676 -0.000032282 -0.000005736 12 1 -0.000004209 0.000021879 0.000000911 13 6 0.000003694 0.000009703 -0.000005475 14 6 0.000000467 0.000007707 -0.000010783 15 8 -0.000002189 0.000003349 -0.000001382 16 8 0.000002646 -0.000003889 -0.000003241 17 8 -0.000004489 -0.000013345 0.000012731 18 6 0.000004366 0.000036813 0.000023188 19 1 -0.000000624 0.000002341 -0.000002429 20 1 -0.000012196 -0.000024745 0.000007540 21 6 0.000048453 0.000036571 -0.000022642 22 1 -0.000003398 -0.000005368 0.000001547 23 1 -0.000043819 -0.000014422 0.000007231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048453 RMS 0.000015531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049469 RMS 0.000011703 Search for a saddle point. Step number 45 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.27967 0.00062 0.00518 0.00826 0.00987 Eigenvalues --- 0.01148 0.01449 0.01544 0.01855 0.02265 Eigenvalues --- 0.02409 0.02866 0.03120 0.03461 0.03680 Eigenvalues --- 0.04107 0.04409 0.04719 0.04801 0.05785 Eigenvalues --- 0.06463 0.06806 0.07973 0.08967 0.09262 Eigenvalues --- 0.09716 0.09994 0.10958 0.11609 0.11624 Eigenvalues --- 0.12207 0.14436 0.15614 0.16451 0.17301 Eigenvalues --- 0.19549 0.21553 0.24517 0.26697 0.29761 Eigenvalues --- 0.30391 0.31977 0.33061 0.33427 0.35047 Eigenvalues --- 0.35788 0.36318 0.36942 0.39804 0.40538 Eigenvalues --- 0.40924 0.41155 0.41735 0.42872 0.46590 Eigenvalues --- 0.49083 0.50043 0.56187 0.59728 0.69333 Eigenvalues --- 0.96214 0.99008 1.21246 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 -0.27159 0.25690 -0.23916 0.22256 0.22162 R13 R7 A16 A20 R16 1 -0.20501 -0.19521 -0.18815 -0.18333 -0.17773 RFO step: Lambda0=1.131957611D-09 Lambda=-1.45403691D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00134521 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000346 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 -0.00001 0.00000 -0.00008 -0.00008 2.63240 R2 2.08315 0.00000 0.00000 0.00003 0.00003 2.08318 R3 2.81668 -0.00001 0.00000 0.00006 0.00006 2.81674 R4 2.63253 -0.00001 0.00000 0.00002 0.00002 2.63255 R5 2.08318 -0.00001 0.00000 -0.00002 -0.00002 2.08316 R6 2.81668 -0.00002 0.00000 -0.00002 -0.00002 2.81666 R7 2.64041 -0.00001 0.00000 -0.00005 -0.00005 2.64036 R8 2.07988 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R10 2.06531 0.00001 0.00000 0.00001 0.00001 2.06532 R11 2.66165 0.00000 0.00000 0.00008 0.00008 2.66172 R12 2.81417 0.00000 0.00000 0.00003 0.00003 2.81421 R13 4.21736 0.00000 0.00000 -0.00200 -0.00200 4.21536 R14 2.06540 -0.00002 0.00000 -0.00004 -0.00004 2.06536 R15 2.81428 0.00000 0.00000 -0.00003 -0.00003 2.81424 R16 4.21816 0.00000 0.00000 0.00141 0.00141 4.21957 R17 2.30655 0.00000 0.00000 -0.00002 -0.00002 2.30652 R18 2.66254 0.00001 0.00000 0.00008 0.00008 2.66262 R19 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R20 2.66257 -0.00001 0.00000 -0.00012 -0.00012 2.66245 R21 2.12808 0.00000 0.00000 -0.00004 -0.00004 2.12804 R22 2.12109 -0.00002 0.00000 -0.00003 -0.00003 2.12106 R23 2.87805 -0.00001 0.00000 -0.00005 -0.00005 2.87800 R24 2.12806 0.00000 0.00000 0.00002 0.00002 2.12808 R25 2.12112 -0.00003 0.00000 -0.00009 -0.00009 2.12103 A1 2.09401 0.00000 0.00000 -0.00010 -0.00010 2.09391 A2 2.09292 0.00001 0.00000 0.00031 0.00031 2.09323 A3 2.02920 -0.00001 0.00000 -0.00019 -0.00019 2.02901 A4 2.09392 0.00000 0.00000 0.00005 0.00005 2.09397 A5 2.09296 0.00000 0.00000 -0.00020 -0.00020 2.09276 A6 2.02911 0.00000 0.00000 0.00001 0.00002 2.02913 A7 2.06326 0.00000 0.00000 -0.00006 -0.00006 2.06320 A8 2.10717 0.00000 0.00000 0.00001 0.00001 2.10718 A9 2.10014 0.00000 0.00000 0.00004 0.00004 2.10018 A10 2.06326 -0.00001 0.00000 0.00001 0.00001 2.06327 A11 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A12 2.10013 0.00000 0.00000 -0.00003 -0.00003 2.10011 A13 2.20154 0.00001 0.00000 0.00006 0.00006 2.20160 A14 2.10361 -0.00001 0.00000 -0.00027 -0.00027 2.10334 A15 1.86752 0.00000 0.00000 -0.00003 -0.00003 1.86749 A16 1.82605 0.00000 0.00000 -0.00080 -0.00080 1.82525 A17 2.20175 0.00000 0.00000 -0.00003 -0.00003 2.20172 A18 1.86745 0.00000 0.00000 -0.00001 -0.00001 1.86743 A19 2.10312 0.00001 0.00000 0.00023 0.00023 2.10335 A20 1.82512 0.00000 0.00000 0.00111 0.00110 1.82622 A21 2.35204 0.00000 0.00000 0.00003 0.00003 2.35207 A22 1.90272 0.00000 0.00000 -0.00002 -0.00002 1.90270 A23 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 A24 2.35202 0.00000 0.00000 0.00002 0.00002 2.35204 A25 1.90271 0.00000 0.00000 0.00005 0.00005 1.90276 A26 2.02842 -0.00001 0.00000 -0.00007 -0.00007 2.02835 A27 1.88434 0.00000 0.00000 0.00001 0.00001 1.88434 A28 1.87540 0.00001 0.00000 0.00010 0.00010 1.87550 A29 1.92132 -0.00002 0.00000 -0.00007 -0.00007 1.92125 A30 1.98201 0.00000 0.00000 -0.00005 -0.00005 1.98196 A31 1.85757 0.00001 0.00000 0.00028 0.00028 1.85785 A32 1.90365 0.00000 0.00000 0.00006 0.00006 1.90371 A33 1.91917 0.00000 0.00000 -0.00029 -0.00029 1.91888 A34 1.74407 -0.00005 0.00000 0.00116 0.00116 1.74523 A35 1.98196 0.00000 0.00000 -0.00001 -0.00001 1.98194 A36 1.87546 0.00001 0.00000 -0.00016 -0.00016 1.87530 A37 1.92173 -0.00004 0.00000 -0.00028 -0.00028 1.92145 A38 1.90368 -0.00001 0.00000 -0.00004 -0.00004 1.90364 A39 1.91864 0.00004 0.00000 0.00040 0.00040 1.91904 A40 1.85766 0.00000 0.00000 0.00009 0.00009 1.85775 A41 1.74412 -0.00003 0.00000 -0.00079 -0.00079 1.74333 D1 2.95317 0.00000 0.00000 0.00015 0.00015 2.95332 D2 -0.01887 0.00000 0.00000 0.00024 0.00024 -0.01863 D3 -0.58782 0.00000 0.00000 0.00016 0.00016 -0.58766 D4 2.72332 0.00000 0.00000 0.00026 0.00026 2.72358 D5 -1.54425 -0.00001 0.00000 -0.00191 -0.00191 -1.54616 D6 2.72293 -0.00002 0.00000 -0.00226 -0.00226 2.72067 D7 0.56261 0.00000 0.00000 -0.00179 -0.00179 0.56082 D8 1.21228 -0.00001 0.00000 -0.00188 -0.00188 1.21040 D9 -0.80373 -0.00002 0.00000 -0.00223 -0.00223 -0.80596 D10 -2.96405 0.00000 0.00000 -0.00176 -0.00176 -2.96581 D11 -2.95330 -0.00001 0.00000 -0.00019 -0.00019 -2.95349 D12 0.01885 -0.00001 0.00000 -0.00025 -0.00025 0.01860 D13 0.58811 -0.00001 0.00000 0.00019 0.00019 0.58829 D14 -2.72293 -0.00001 0.00000 0.00013 0.00013 -2.72280 D15 -0.56215 0.00001 0.00000 -0.00181 -0.00181 -0.56396 D16 1.54475 0.00001 0.00000 -0.00198 -0.00198 1.54277 D17 -2.72206 0.00000 0.00000 -0.00211 -0.00211 -2.72417 D18 2.96491 0.00001 0.00000 -0.00146 -0.00146 2.96345 D19 -1.21137 0.00000 0.00000 -0.00163 -0.00163 -1.21300 D20 0.80500 -0.00001 0.00000 -0.00176 -0.00176 0.80325 D21 -0.00031 0.00001 0.00000 0.00060 0.00060 0.00029 D22 2.97244 0.00001 0.00000 0.00051 0.00051 2.97295 D23 -2.97317 0.00000 0.00000 0.00066 0.00066 -2.97251 D24 -0.00042 0.00000 0.00000 0.00057 0.00057 0.00015 D25 -1.25858 -0.00001 0.00000 0.00170 0.00170 -1.25688 D26 2.43602 0.00000 0.00000 0.00226 0.00226 2.43828 D27 -0.00081 0.00001 0.00000 0.00126 0.00126 0.00045 D28 -2.64870 0.00001 0.00000 0.00081 0.00081 -2.64789 D29 2.64795 0.00000 0.00000 0.00069 0.00069 2.64864 D30 0.00006 0.00000 0.00000 0.00024 0.00024 0.00030 D31 -0.44403 0.00000 0.00000 -0.00032 -0.00032 -0.44435 D32 2.68755 0.00000 0.00000 -0.00058 -0.00058 2.68697 D33 -3.12605 0.00000 0.00000 0.00010 0.00011 -3.12594 D34 0.00554 0.00000 0.00000 -0.00016 -0.00016 0.00538 D35 -0.35026 0.00000 0.00000 -0.00308 -0.00308 -0.35334 D36 1.25791 -0.00001 0.00000 0.00141 0.00141 1.25933 D37 -2.43753 -0.00001 0.00000 0.00184 0.00184 -2.43569 D38 3.12574 0.00000 0.00000 -0.00012 -0.00012 3.12562 D39 -0.00564 0.00000 0.00000 -0.00025 -0.00025 -0.00590 D40 0.44432 0.00000 0.00000 -0.00046 -0.00046 0.44386 D41 -2.68707 0.00000 0.00000 -0.00059 -0.00059 -2.68766 D42 0.35234 -0.00004 0.00000 -0.00304 -0.00304 0.34930 D43 -0.00907 0.00000 0.00000 0.00000 0.00000 -0.00907 D44 3.12460 0.00000 0.00000 -0.00021 -0.00021 3.12439 D45 0.00911 0.00000 0.00000 0.00015 0.00015 0.00926 D46 -3.12440 0.00000 0.00000 0.00005 0.00005 -3.12435 D47 -0.59083 0.00002 0.00000 0.00215 0.00215 -0.58868 D48 -2.61806 0.00001 0.00000 0.00191 0.00191 -2.61615 D49 1.60558 0.00000 0.00000 0.00183 0.00183 1.60741 D50 -0.00038 0.00000 0.00000 0.00245 0.00245 0.00208 D51 -2.09132 -0.00001 0.00000 0.00269 0.00269 -2.08863 D52 2.16121 -0.00003 0.00000 0.00238 0.00238 2.16359 D53 2.09050 0.00001 0.00000 0.00259 0.00259 2.09309 D54 -0.00044 0.00000 0.00000 0.00283 0.00283 0.00239 D55 -2.03110 -0.00002 0.00000 0.00252 0.00252 -2.02858 D56 -2.16187 0.00002 0.00000 0.00280 0.00280 -2.15907 D57 2.03038 0.00001 0.00000 0.00304 0.00304 2.03342 D58 -0.00028 -0.00001 0.00000 0.00273 0.00273 0.00245 D59 0.58937 -0.00002 0.00000 0.00204 0.00204 0.59141 D60 -1.60689 -0.00001 0.00000 0.00197 0.00197 -1.60491 D61 2.61693 -0.00002 0.00000 0.00176 0.00176 2.61870 Item Value Threshold Converged? Maximum Force 0.000049 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.005450 0.000060 NO RMS Displacement 0.001345 0.000040 NO Predicted change in Energy=-7.214888D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815596 6.344727 -1.613539 2 6 0 -4.368173 4.040218 -0.289926 3 6 0 -5.370970 5.002674 -0.383542 4 6 0 -5.086423 6.188951 -1.064715 5 1 0 -3.612357 7.179946 -2.303700 6 1 0 -4.607442 3.029681 0.079898 7 1 0 -6.402132 4.772397 -0.075223 8 1 0 -5.891233 6.902513 -1.298187 9 6 0 -3.979426 4.769237 -3.085852 10 1 0 -3.004627 5.070530 -3.477602 11 6 0 -4.265088 3.573255 -2.398857 12 1 0 -3.551753 2.779976 -2.161404 13 6 0 -5.232569 5.185951 -3.774140 14 6 0 -5.694744 3.250426 -2.662831 15 8 0 -6.445629 2.344844 -2.337441 16 8 0 -5.545507 6.114554 -4.501830 17 8 0 -6.246009 4.249402 -3.489375 18 6 0 -2.631727 5.752843 -0.928059 19 1 0 -2.249010 6.516904 -0.194667 20 1 0 -1.804996 5.579909 -1.667268 21 6 0 -2.942118 4.460692 -0.184116 22 1 0 -2.711757 4.601167 0.909217 23 1 0 -2.269787 3.638614 -0.547360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714416 0.000000 3 C 2.394408 1.393086 0.000000 4 C 1.393009 2.394418 1.397219 0.000000 5 H 1.102371 3.805843 3.394149 2.165646 0.000000 6 H 3.805821 1.102363 2.165745 3.394194 4.888398 7 H 3.395409 2.172366 1.100628 2.171822 4.306419 8 H 2.172289 3.395444 2.171783 1.100636 2.506252 9 C 2.162571 2.915441 3.048502 2.706662 2.560863 10 H 2.399162 3.616916 3.895817 3.377390 2.489381 11 C 2.915446 2.162469 2.706974 3.048999 3.666516 12 H 3.616243 2.399413 3.377977 3.896030 4.402688 13 C 2.831743 3.768240 3.398367 2.892810 2.960286 14 C 3.769205 2.830944 2.893157 3.399847 4.461663 15 O 4.841505 3.373787 3.469390 4.271350 5.604175 16 O 3.374582 4.840365 4.269314 3.468437 3.115109 17 O 3.716995 3.715711 3.313504 3.314433 4.114612 18 C 1.490555 2.521020 2.891835 2.496877 2.211481 19 H 2.120622 3.260966 3.474940 2.985875 2.597376 20 H 2.151824 3.292051 3.833710 3.391425 2.496342 21 C 2.521071 1.490512 2.496565 2.891432 3.512293 22 H 3.259257 2.120453 2.983932 3.472248 4.217111 23 H 3.293829 2.151925 3.391878 3.834751 4.174718 6 7 8 9 10 6 H 0.000000 7 H 2.506398 0.000000 8 H 4.306514 2.508795 0.000000 9 C 3.666392 3.864375 3.376628 0.000000 10 H 4.403395 4.817479 4.054442 1.092922 0.000000 11 C 2.560645 3.377006 3.865201 1.408524 2.234790 12 H 2.490034 4.055435 4.818052 2.234875 2.697844 13 C 4.460257 3.901396 3.083952 1.489214 2.250552 14 C 2.958634 3.084235 3.903665 2.329817 3.348635 15 O 3.113111 3.318514 4.707414 3.538356 4.535397 16 O 5.602556 4.704258 3.317188 2.503494 2.931741 17 O 4.112460 3.457504 3.459215 2.360182 3.343792 18 C 3.512127 3.988052 3.476077 2.727607 2.665478 19 H 4.218805 4.506217 3.825211 3.795738 3.666145 20 H 4.172524 4.931566 4.310782 2.719874 2.230670 21 C 2.211515 3.475732 3.987596 3.096979 3.350054 22 H 2.598261 3.823259 4.503098 4.194735 4.421567 23 H 2.495773 4.310992 4.932712 3.262686 3.343156 11 12 13 14 15 11 C 0.000000 12 H 1.092942 0.000000 13 C 2.329853 3.348847 0.000000 14 C 1.489234 2.250592 2.279226 0.000000 15 O 2.503503 2.931698 3.406980 1.220568 0.000000 16 O 3.538386 4.535644 1.220560 3.406966 4.439089 17 O 2.360181 3.343910 1.408998 1.408908 2.234758 18 C 3.095435 3.347465 3.896911 4.318981 5.305343 19 H 4.193816 4.419256 4.846203 5.351149 6.293582 20 H 3.257903 3.336908 4.042570 4.641958 5.696512 21 C 2.728162 2.665732 4.319773 3.896886 4.624739 22 H 3.796418 3.667566 5.350729 4.845848 5.438160 23 H 2.722781 2.232898 4.645906 4.044285 4.723969 16 17 18 19 20 16 O 0.000000 17 O 2.234851 0.000000 18 C 4.625234 4.678002 0.000000 19 H 5.438790 5.654438 1.126111 0.000000 20 H 4.723560 4.981257 1.122417 1.801018 0.000000 21 C 5.306181 4.678149 1.522974 2.169912 2.178402 22 H 6.292846 5.653520 2.169873 2.258925 2.901453 23 H 5.700742 4.983860 2.178508 2.899893 2.288854 21 22 23 21 C 0.000000 22 H 1.126134 0.000000 23 H 1.122403 1.800962 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304236 1.357360 0.295986 2 6 0 1.303028 -1.357055 0.297744 3 6 0 0.846378 -0.697490 1.436662 4 6 0 0.847191 0.699728 1.435768 5 1 0 1.154499 2.444364 0.190043 6 1 0 1.152266 -2.444033 0.193090 7 1 0 0.349288 -1.252505 2.246750 8 1 0 0.350843 1.256290 2.245259 9 6 0 -0.277585 0.704218 -1.026118 10 1 0 0.141789 1.348790 -1.802733 11 6 0 -0.277448 -0.704305 -1.025994 12 1 0 0.142368 -1.349053 -1.802252 13 6 0 -1.467174 1.139563 -0.243103 14 6 0 -1.467228 -1.139663 -0.243239 15 8 0 -1.949796 -2.219609 0.057810 16 8 0 -1.949680 2.219480 0.058117 17 8 0 -2.155143 -0.000117 0.218528 18 6 0 2.401558 0.760588 -0.517341 19 1 0 3.376648 1.129400 -0.091543 20 1 0 2.350802 1.141863 -1.571796 21 6 0 2.401815 -0.762384 -0.515066 22 1 0 3.376051 -1.129518 -0.085820 23 1 0 2.353776 -1.146987 -1.568423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577669 0.8579261 0.6508767 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 468.6089676904 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000256 -0.000036 0.000043 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) = -0.515046849151E-01 A.U. after 11 cycles NFock= 10 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 0.000042749 0.000010567 -0.000022790 2 6 -0.000035509 0.000006170 0.000019589 3 6 0.000014796 -0.000069081 0.000007209 4 6 -0.000015641 0.000014047 -0.000019298 5 1 0.000000377 0.000002399 0.000006172 6 1 -0.000003100 0.000001753 0.000001981 7 1 -0.000000640 -0.000000498 -0.000005033 8 1 0.000001240 0.000000944 -0.000000205 9 6 0.000001725 -0.000059425 0.000033988 10 1 -0.000000507 0.000008731 -0.000010283 11 6 -0.000001701 0.000053141 -0.000023141 12 1 -0.000006953 0.000013275 0.000000665 13 6 -0.000007595 -0.000022175 0.000002633 14 6 0.000009377 -0.000009120 0.000036129 15 8 0.000000365 -0.000015800 0.000007653 16 8 -0.000002615 0.000005226 -0.000000875 17 8 0.000005722 0.000047523 -0.000026129 18 6 -0.000030512 -0.000000128 0.000003695 19 1 0.000006283 0.000000920 -0.000007237 20 1 0.000014563 0.000009554 0.000003843 21 6 0.000001303 0.000014627 0.000006082 22 1 0.000006723 -0.000013068 0.000000545 23 1 -0.000000450 0.000000417 -0.000015192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069081 RMS 0.000019394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085653 RMS 0.000016382 Search for a saddle point. Step number 46 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.27894 0.00108 0.00487 0.00822 0.00984 Eigenvalues --- 0.01129 0.01411 0.01529 0.01848 0.02261 Eigenvalues --- 0.02407 0.02858 0.03061 0.03446 0.03694 Eigenvalues --- 0.04120 0.04422 0.04715 0.04793 0.05750 Eigenvalues --- 0.06465 0.06727 0.07981 0.08958 0.09239 Eigenvalues --- 0.09719 0.09991 0.10947 0.11605 0.11618 Eigenvalues --- 0.12187 0.14261 0.15597 0.16429 0.17285 Eigenvalues --- 0.19546 0.21549 0.24421 0.26685 0.29669 Eigenvalues --- 0.30243 0.31965 0.33064 0.33436 0.35046 Eigenvalues --- 0.35787 0.36319 0.36945 0.39826 0.40552 Eigenvalues --- 0.40930 0.41171 0.41731 0.42872 0.46497 Eigenvalues --- 0.49032 0.50040 0.56139 0.59720 0.69316 Eigenvalues --- 0.96215 0.99032 1.18781 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.27056 -0.25655 0.23769 -0.22271 -0.22142 R13 R7 A16 R16 A20 1 0.20414 0.19476 0.19143 0.18316 0.18253 RFO step: Lambda0=3.513841385D-09 Lambda=-1.72126835D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070992 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000084 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63240 0.00003 0.00000 0.00008 0.00008 2.63249 R2 2.08318 0.00000 0.00000 -0.00002 -0.00002 2.08316 R3 2.81674 -0.00001 0.00000 -0.00004 -0.00004 2.81670 R4 2.63255 -0.00004 0.00000 -0.00004 -0.00004 2.63251 R5 2.08316 0.00000 0.00000 0.00001 0.00001 2.08318 R6 2.81666 0.00002 0.00000 0.00002 0.00002 2.81668 R7 2.64036 0.00005 0.00000 0.00005 0.00005 2.64041 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R10 2.06532 0.00001 0.00000 0.00000 0.00000 2.06533 R11 2.66172 -0.00005 0.00000 -0.00008 -0.00008 2.66165 R12 2.81421 0.00000 0.00000 0.00001 0.00001 2.81422 R13 4.21536 0.00000 0.00000 0.00140 0.00140 4.21676 R14 2.06536 -0.00001 0.00000 0.00001 0.00001 2.06537 R15 2.81424 -0.00001 0.00000 -0.00001 -0.00001 2.81424 R16 4.21957 -0.00002 0.00000 -0.00125 -0.00125 4.21832 R17 2.30652 0.00001 0.00000 0.00002 0.00002 2.30654 R18 2.66262 -0.00002 0.00000 -0.00008 -0.00008 2.66254 R19 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R20 2.66245 0.00003 0.00000 0.00012 0.00012 2.66257 R21 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R22 2.12106 0.00000 0.00000 0.00003 0.00003 2.12109 R23 2.87800 0.00001 0.00000 0.00002 0.00002 2.87802 R24 2.12808 0.00000 0.00000 -0.00002 -0.00002 2.12807 R25 2.12103 -0.00001 0.00000 0.00007 0.00007 2.12111 A1 2.09391 0.00001 0.00000 0.00003 0.00003 2.09394 A2 2.09323 -0.00001 0.00000 -0.00018 -0.00018 2.09305 A3 2.02901 0.00000 0.00000 0.00010 0.00010 2.02911 A4 2.09397 0.00000 0.00000 -0.00002 -0.00002 2.09396 A5 2.09276 0.00000 0.00000 0.00014 0.00013 2.09289 A6 2.02913 0.00001 0.00000 0.00000 0.00000 2.02913 A7 2.06320 0.00000 0.00000 0.00004 0.00004 2.06324 A8 2.10718 0.00000 0.00000 0.00000 0.00000 2.10719 A9 2.10018 0.00000 0.00000 -0.00004 -0.00004 2.10014 A10 2.06327 0.00000 0.00000 0.00001 0.00001 2.06329 A11 2.10716 0.00000 0.00000 -0.00002 -0.00002 2.10714 A12 2.10011 0.00000 0.00000 0.00002 0.00002 2.10013 A13 2.20160 0.00002 0.00000 0.00004 0.00004 2.20164 A14 2.10334 -0.00001 0.00000 0.00007 0.00007 2.10341 A15 1.86749 0.00000 0.00000 -0.00001 -0.00001 1.86748 A16 1.82525 -0.00003 0.00000 0.00021 0.00021 1.82546 A17 2.20172 -0.00001 0.00000 -0.00006 -0.00006 2.20167 A18 1.86743 0.00002 0.00000 0.00005 0.00005 1.86748 A19 2.10335 -0.00001 0.00000 -0.00006 -0.00006 2.10329 A20 1.82622 0.00000 0.00000 -0.00055 -0.00055 1.82567 A21 2.35207 0.00000 0.00000 -0.00004 -0.00004 2.35203 A22 1.90270 0.00001 0.00000 0.00002 0.00002 1.90272 A23 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A24 2.35204 -0.00001 0.00000 0.00000 0.00000 2.35203 A25 1.90276 -0.00001 0.00000 -0.00006 -0.00006 1.90271 A26 2.02835 0.00002 0.00000 0.00006 0.00006 2.02841 A27 1.88434 -0.00001 0.00000 -0.00001 -0.00001 1.88434 A28 1.87550 0.00001 0.00000 -0.00003 -0.00003 1.87547 A29 1.92125 -0.00002 0.00000 0.00003 0.00003 1.92128 A30 1.98196 0.00000 0.00000 0.00004 0.00004 1.98201 A31 1.85785 0.00000 0.00000 -0.00020 -0.00020 1.85765 A32 1.90371 -0.00001 0.00000 0.00001 0.00001 1.90372 A33 1.91888 0.00001 0.00000 0.00012 0.00012 1.91901 A34 1.74523 -0.00006 0.00000 -0.00065 -0.00065 1.74459 A35 1.98194 0.00001 0.00000 0.00003 0.00003 1.98197 A36 1.87530 0.00001 0.00000 0.00013 0.00013 1.87543 A37 1.92145 -0.00002 0.00000 0.00011 0.00011 1.92156 A38 1.90364 0.00000 0.00000 0.00008 0.00008 1.90371 A39 1.91904 0.00000 0.00000 -0.00025 -0.00025 1.91879 A40 1.85775 0.00001 0.00000 -0.00009 -0.00009 1.85766 A41 1.74333 -0.00009 0.00000 0.00052 0.00052 1.74385 D1 2.95332 0.00000 0.00000 0.00006 0.00006 2.95338 D2 -0.01863 0.00000 0.00000 -0.00002 -0.00002 -0.01865 D3 -0.58766 0.00001 0.00000 -0.00005 -0.00005 -0.58771 D4 2.72358 0.00001 0.00000 -0.00013 -0.00013 2.72345 D5 -1.54616 -0.00001 0.00000 0.00092 0.00092 -1.54524 D6 2.72067 -0.00001 0.00000 0.00115 0.00115 2.72183 D7 0.56082 -0.00001 0.00000 0.00094 0.00094 0.56176 D8 1.21040 -0.00001 0.00000 0.00080 0.00080 1.21120 D9 -0.80596 0.00000 0.00000 0.00103 0.00103 -0.80493 D10 -2.96581 0.00000 0.00000 0.00082 0.00082 -2.96499 D11 -2.95349 0.00000 0.00000 0.00012 0.00012 -2.95337 D12 0.01860 0.00000 0.00000 0.00013 0.00013 0.01873 D13 0.58829 -0.00001 0.00000 -0.00022 -0.00022 0.58808 D14 -2.72280 -0.00001 0.00000 -0.00021 -0.00021 -2.72301 D15 -0.56396 0.00001 0.00000 0.00110 0.00110 -0.56287 D16 1.54277 0.00001 0.00000 0.00130 0.00130 1.54407 D17 -2.72417 0.00001 0.00000 0.00132 0.00132 -2.72285 D18 2.96345 0.00000 0.00000 0.00077 0.00077 2.96423 D19 -1.21300 0.00000 0.00000 0.00098 0.00098 -1.21202 D20 0.80325 0.00000 0.00000 0.00100 0.00100 0.80424 D21 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D22 2.97295 0.00000 0.00000 -0.00021 -0.00021 2.97274 D23 -2.97251 0.00000 0.00000 -0.00030 -0.00030 -2.97281 D24 0.00015 0.00000 0.00000 -0.00022 -0.00022 -0.00007 D25 -1.25688 -0.00002 0.00000 -0.00083 -0.00083 -1.25771 D26 2.43828 -0.00002 0.00000 -0.00106 -0.00106 2.43722 D27 0.00045 -0.00001 0.00000 -0.00057 -0.00057 -0.00013 D28 -2.64789 0.00000 0.00000 -0.00041 -0.00041 -2.64831 D29 2.64864 -0.00001 0.00000 -0.00035 -0.00035 2.64829 D30 0.00030 0.00000 0.00000 -0.00019 -0.00019 0.00012 D31 -0.44435 0.00001 0.00000 0.00022 0.00022 -0.44413 D32 2.68697 0.00001 0.00000 0.00038 0.00038 2.68735 D33 -3.12594 -0.00001 0.00000 0.00002 0.00002 -3.12592 D34 0.00538 0.00000 0.00000 0.00018 0.00018 0.00556 D35 -0.35334 0.00003 0.00000 0.00147 0.00147 -0.35187 D36 1.25933 0.00002 0.00000 -0.00056 -0.00056 1.25877 D37 -2.43569 0.00003 0.00000 -0.00071 -0.00071 -2.43640 D38 3.12562 0.00000 0.00000 0.00004 0.00004 3.12566 D39 -0.00590 0.00000 0.00000 0.00014 0.00014 -0.00576 D40 0.44386 0.00000 0.00000 0.00019 0.00019 0.44404 D41 -2.68766 0.00001 0.00000 0.00029 0.00029 -2.68737 D42 0.34930 0.00001 0.00000 0.00148 0.00148 0.35077 D43 -0.00907 0.00000 0.00000 -0.00009 -0.00009 -0.00917 D44 3.12439 0.00001 0.00000 0.00003 0.00003 3.12442 D45 0.00926 0.00000 0.00000 -0.00003 -0.00003 0.00924 D46 -3.12435 0.00000 0.00000 0.00006 0.00006 -3.12430 D47 -0.58868 0.00002 0.00000 -0.00101 -0.00101 -0.58969 D48 -2.61615 0.00002 0.00000 -0.00088 -0.00088 -2.61703 D49 1.60741 0.00002 0.00000 -0.00085 -0.00085 1.60656 D50 0.00208 0.00000 0.00000 -0.00138 -0.00138 0.00069 D51 -2.08863 -0.00002 0.00000 -0.00162 -0.00162 -2.09024 D52 2.16359 -0.00002 0.00000 -0.00141 -0.00141 2.16218 D53 2.09309 0.00001 0.00000 -0.00138 -0.00138 2.09171 D54 0.00239 0.00000 0.00000 -0.00162 -0.00162 0.00077 D55 -2.02858 -0.00001 0.00000 -0.00141 -0.00141 -2.02999 D56 -2.15907 0.00001 0.00000 -0.00154 -0.00154 -2.16061 D57 2.03342 0.00000 0.00000 -0.00178 -0.00178 2.03164 D58 0.00245 -0.00001 0.00000 -0.00157 -0.00157 0.00088 D59 0.59141 -0.00002 0.00000 -0.00100 -0.00100 0.59041 D60 -1.60491 -0.00002 0.00000 -0.00094 -0.00094 -1.60585 D61 2.61870 -0.00002 0.00000 -0.00084 -0.00084 2.61785 Item Value Threshold Converged? Maximum Force 0.000086 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.003028 0.000060 NO RMS Displacement 0.000710 0.000040 NO Predicted change in Energy=-8.430714D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815813 6.344598 -1.613822 2 6 0 -4.368079 4.040131 -0.289795 3 6 0 -5.370967 5.002453 -0.383509 4 6 0 -5.086677 6.188626 -1.065031 5 1 0 -3.612709 7.179688 -2.304167 6 1 0 -4.607240 3.029630 0.080215 7 1 0 -6.402061 4.772162 -0.074978 8 1 0 -5.891632 6.901944 -1.298728 9 6 0 -3.979087 4.768892 -3.085751 10 1 0 -3.004116 5.069861 -3.477327 11 6 0 -4.265261 3.573172 -2.398595 12 1 0 -3.552273 2.779541 -2.161254 13 6 0 -5.232030 5.185976 -3.774193 14 6 0 -5.695088 3.250949 -2.662360 15 8 0 -6.446347 2.345765 -2.336729 16 8 0 -5.544518 6.114587 -4.502081 17 8 0 -6.245905 4.250040 -3.489171 18 6 0 -2.632004 5.753216 -0.927858 19 1 0 -2.250227 6.517277 -0.193959 20 1 0 -1.804604 5.581283 -1.666575 21 6 0 -2.941962 4.460572 -0.184573 22 1 0 -2.710753 4.600172 0.908684 23 1 0 -2.269720 3.638876 -0.548962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714520 0.000000 3 C 2.394479 1.393065 0.000000 4 C 1.393053 2.394453 1.397246 0.000000 5 H 1.102362 3.805930 3.394223 2.165698 0.000000 6 H 3.805934 1.102369 2.165722 3.394216 4.888492 7 H 3.395479 2.172349 1.100628 2.171822 4.306501 8 H 2.172313 3.395458 2.171815 1.100631 2.506300 9 C 2.162425 2.915438 3.048605 2.706605 2.560672 10 H 2.399262 3.616781 3.895926 3.377554 2.489591 11 C 2.915249 2.162327 2.706659 3.048560 3.666292 12 H 3.616459 2.399372 3.377776 3.895891 4.402883 13 C 2.831127 3.768342 3.398488 2.892403 2.959403 14 C 3.768524 2.830693 2.892401 3.398760 4.460896 15 O 4.840762 3.373427 3.468357 4.270070 5.603336 16 O 3.373924 4.840530 4.269613 3.468200 3.114025 17 O 3.716107 3.715683 3.313123 3.313364 4.113489 18 C 1.490532 2.521060 2.891691 2.496762 2.211523 19 H 2.120587 3.260481 3.474138 2.985336 2.597716 20 H 2.151835 3.292731 3.834090 3.391567 2.496130 21 C 2.521096 1.490521 2.496653 2.891570 3.512289 22 H 3.259942 2.120549 2.984683 3.473291 4.217801 23 H 3.293215 2.152041 3.391821 3.834423 4.173933 6 7 8 9 10 6 H 0.000000 7 H 2.506370 0.000000 8 H 4.306502 2.508799 0.000000 9 C 3.666463 3.864657 3.376565 0.000000 10 H 4.403255 4.817743 4.054698 1.092924 0.000000 11 C 2.560642 3.376787 3.864649 1.408483 2.234777 12 H 2.489917 4.055168 4.817755 2.234812 2.697794 13 C 4.460566 3.901847 3.083432 1.489221 2.250603 14 C 2.958735 3.083577 3.902292 2.329822 3.348723 15 O 3.113134 3.317361 4.705733 3.538355 4.535485 16 O 5.602935 4.704968 3.316910 2.503490 2.931760 17 O 4.112802 3.457415 3.457766 2.360174 3.343867 18 C 3.512221 3.987882 3.475960 2.727641 2.665565 19 H 4.218337 4.505254 3.824698 3.795822 3.666589 20 H 4.173366 4.931985 4.310830 2.720738 2.231413 21 C 2.211529 3.475829 3.987755 3.096372 3.349228 22 H 2.598004 3.823994 4.504311 4.194359 4.420833 23 H 2.496206 4.311061 4.932343 3.261007 3.341015 11 12 13 14 15 11 C 0.000000 12 H 1.092947 0.000000 13 C 2.329817 3.348744 0.000000 14 C 1.489229 2.250553 2.279238 0.000000 15 O 2.503496 2.931658 3.407003 1.220567 0.000000 16 O 3.538353 4.535531 1.220569 3.407002 4.439151 17 O 2.360182 3.343858 1.408956 1.408971 2.234852 18 C 3.095673 3.348269 3.896604 4.318834 5.305173 19 H 4.193869 4.419983 4.845781 5.350605 6.292885 20 H 3.259325 3.338984 4.042965 4.643050 5.697672 21 C 2.727727 2.665636 4.319259 3.896450 4.624381 22 H 3.795961 3.667066 5.350639 4.845515 5.437804 23 H 2.721699 2.232238 4.644450 4.043524 4.723607 16 17 18 19 20 16 O 0.000000 17 O 2.234829 0.000000 18 C 4.624759 4.677622 0.000000 19 H 5.438238 5.653692 1.126122 0.000000 20 H 4.723501 4.981889 1.122433 1.800907 0.000000 21 C 5.305652 4.677685 1.522983 2.169936 2.178511 22 H 6.292858 5.653408 2.169931 2.259026 2.900974 23 H 5.699175 4.982810 2.178359 2.900276 2.288742 21 22 23 21 C 0.000000 22 H 1.126124 0.000000 23 H 1.122441 1.800925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303509 1.357374 0.296679 2 6 0 1.303282 -1.357146 0.297168 3 6 0 0.846218 -0.698273 1.436295 4 6 0 0.846344 0.698973 1.436022 5 1 0 1.153343 2.444352 0.191174 6 1 0 1.152935 -2.444140 0.192018 7 1 0 0.349320 -1.253853 2.246114 8 1 0 0.349484 1.254946 2.245598 9 6 0 -0.277464 0.704313 -1.026241 10 1 0 0.142041 1.348994 -1.802697 11 6 0 -0.277225 -0.704171 -1.026192 12 1 0 0.142401 -1.348800 -1.802659 13 6 0 -1.467109 1.139516 -0.243220 14 6 0 -1.466822 -1.139722 -0.243274 15 8 0 -1.949199 -2.219747 0.057794 16 8 0 -1.949691 2.219404 0.058018 17 8 0 -2.154867 -0.000191 0.218530 18 6 0 2.401476 0.761347 -0.516282 19 1 0 3.376215 1.129693 -0.089251 20 1 0 2.351824 1.143849 -1.570361 21 6 0 2.401669 -0.761635 -0.515584 22 1 0 3.376176 -1.129333 -0.087460 23 1 0 2.353038 -1.144892 -1.569445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577491 0.8581128 0.6509749 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 468.6221048992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000147 0.000046 -0.000068 Ang= -0.02 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) = -0.515047730098E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000859 -0.000017519 -0.000011218 2 6 0.000011746 -0.000010328 -0.000007689 3 6 0.000005200 0.000004755 -0.000011767 4 6 -0.000001710 -0.000006359 0.000001285 5 1 0.000001421 0.000007520 0.000007786 6 1 0.000000291 0.000005751 0.000004952 7 1 -0.000001382 -0.000002369 -0.000005206 8 1 -0.000001012 -0.000000229 0.000001187 9 6 -0.000000792 0.000005116 0.000021045 10 1 -0.000003032 0.000003844 -0.000011751 11 6 -0.000006625 -0.000021143 0.000004506 12 1 -0.000007288 0.000009393 0.000001336 13 6 0.000002891 0.000004732 -0.000003209 14 6 0.000000556 0.000003397 -0.000008454 15 8 -0.000001466 0.000002497 0.000000243 16 8 0.000000854 -0.000000493 -0.000001527 17 8 -0.000002991 -0.000008244 0.000005425 18 6 -0.000000700 0.000019530 0.000013785 19 1 -0.000001275 0.000000318 -0.000000796 20 1 -0.000001472 -0.000008636 0.000004833 21 6 0.000033128 0.000016791 -0.000005411 22 1 -0.000001767 -0.000003719 0.000000446 23 1 -0.000025434 -0.000004604 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033128 RMS 0.000008913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032428 RMS 0.000007433 Search for a saddle point. Step number 47 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.27863 0.00042 0.00482 0.00822 0.00988 Eigenvalues --- 0.01109 0.01376 0.01520 0.01844 0.02282 Eigenvalues --- 0.02408 0.02856 0.03038 0.03429 0.03693 Eigenvalues --- 0.04131 0.04426 0.04714 0.04789 0.05710 Eigenvalues --- 0.06472 0.06703 0.07984 0.08954 0.09230 Eigenvalues --- 0.09720 0.09988 0.10934 0.11602 0.11619 Eigenvalues --- 0.12179 0.14150 0.15596 0.16426 0.17276 Eigenvalues --- 0.19548 0.21565 0.24329 0.26698 0.29610 Eigenvalues --- 0.30197 0.31962 0.33072 0.33463 0.35045 Eigenvalues --- 0.35787 0.36319 0.36943 0.39840 0.40575 Eigenvalues --- 0.40934 0.41214 0.41736 0.42859 0.46453 Eigenvalues --- 0.49017 0.50047 0.56127 0.59717 0.69300 Eigenvalues --- 0.96216 0.99055 1.17076 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26905 -0.25668 0.23837 -0.22278 -0.22166 R13 R7 A16 R16 A20 1 0.19937 0.19484 0.19307 0.18501 0.18431 RFO step: Lambda0=1.163980662D-09 Lambda=-5.03154518D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085424 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 -0.00005 -0.00005 2.63244 R2 2.08316 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 0.00003 0.00003 2.81673 R4 2.63251 0.00000 0.00000 0.00003 0.00003 2.63254 R5 2.08318 0.00000 0.00000 0.00000 0.00000 2.08318 R6 2.81668 -0.00001 0.00000 -0.00001 -0.00001 2.81667 R7 2.64041 -0.00001 0.00000 -0.00005 -0.00005 2.64037 R8 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06533 0.00001 0.00000 -0.00001 -0.00001 2.06532 R11 2.66165 0.00001 0.00000 0.00007 0.00007 2.66171 R12 2.81422 0.00000 0.00000 -0.00003 -0.00003 2.81419 R13 4.21676 0.00000 0.00000 0.00178 0.00178 4.21854 R14 2.06537 -0.00001 0.00000 0.00000 0.00000 2.06537 R15 2.81424 0.00000 0.00000 0.00004 0.00004 2.81427 R16 4.21832 0.00000 0.00000 -0.00159 -0.00159 4.21673 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66254 0.00000 0.00000 0.00005 0.00005 2.66259 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66257 -0.00001 0.00000 -0.00008 -0.00008 2.66249 R21 2.12806 0.00000 0.00000 0.00001 0.00001 2.12807 R22 2.12109 -0.00001 0.00000 -0.00004 -0.00004 2.12105 R23 2.87802 0.00000 0.00000 0.00000 0.00000 2.87802 R24 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12805 R25 2.12111 -0.00002 0.00000 -0.00002 -0.00002 2.12109 A1 2.09394 0.00000 0.00000 0.00005 0.00005 2.09399 A2 2.09305 0.00000 0.00000 -0.00012 -0.00012 2.09292 A3 2.02911 0.00000 0.00000 0.00001 0.00001 2.02912 A4 2.09396 0.00000 0.00000 -0.00007 -0.00007 2.09388 A5 2.09289 0.00000 0.00000 0.00020 0.00020 2.09309 A6 2.02913 0.00000 0.00000 -0.00008 -0.00008 2.02905 A7 2.06324 0.00000 0.00000 0.00004 0.00004 2.06327 A8 2.10719 0.00000 0.00000 -0.00005 -0.00005 2.10714 A9 2.10014 0.00000 0.00000 0.00001 0.00001 2.10015 A10 2.06329 0.00000 0.00000 -0.00008 -0.00008 2.06321 A11 2.10714 0.00000 0.00000 0.00007 0.00007 2.10721 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20164 0.00001 0.00000 -0.00003 -0.00003 2.20162 A14 2.10341 -0.00001 0.00000 0.00001 0.00001 2.10342 A15 1.86748 0.00000 0.00000 0.00003 0.00003 1.86751 A16 1.82546 0.00000 0.00000 0.00062 0.00062 1.82607 A17 2.20167 0.00000 0.00000 0.00017 0.00017 2.20183 A18 1.86748 0.00000 0.00000 -0.00006 -0.00006 1.86742 A19 2.10329 0.00000 0.00000 -0.00014 -0.00014 2.10315 A20 1.82567 0.00000 0.00000 -0.00038 -0.00038 1.82529 A21 2.35203 0.00000 0.00000 0.00001 0.00001 2.35205 A22 1.90272 0.00000 0.00000 -0.00001 -0.00001 1.90271 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35203 0.00000 0.00000 -0.00001 -0.00001 2.35203 A25 1.90271 0.00000 0.00000 0.00005 0.00005 1.90276 A26 2.02841 0.00000 0.00000 -0.00004 -0.00004 2.02836 A27 1.88434 0.00000 0.00000 0.00000 0.00000 1.88434 A28 1.87547 0.00001 0.00000 -0.00019 -0.00019 1.87528 A29 1.92128 -0.00001 0.00000 0.00013 0.00013 1.92141 A30 1.98201 0.00000 0.00000 -0.00005 -0.00005 1.98196 A31 1.85765 0.00001 0.00000 0.00018 0.00018 1.85783 A32 1.90372 0.00000 0.00000 -0.00006 -0.00006 1.90367 A33 1.91901 0.00000 0.00000 -0.00001 -0.00001 1.91900 A34 1.74459 -0.00003 0.00000 -0.00084 -0.00084 1.74374 A35 1.98197 0.00000 0.00000 -0.00001 -0.00001 1.98196 A36 1.87543 0.00001 0.00000 0.00007 0.00007 1.87550 A37 1.92156 -0.00003 0.00000 -0.00014 -0.00014 1.92142 A38 1.90371 -0.00001 0.00000 -0.00002 -0.00002 1.90369 A39 1.91879 0.00002 0.00000 0.00008 0.00008 1.91887 A40 1.85766 0.00000 0.00000 0.00002 0.00002 1.85768 A41 1.74385 -0.00002 0.00000 0.00086 0.00086 1.74471 D1 2.95338 0.00000 0.00000 -0.00006 -0.00006 2.95333 D2 -0.01865 0.00000 0.00000 -0.00003 -0.00003 -0.01867 D3 -0.58771 0.00000 0.00000 -0.00025 -0.00025 -0.58796 D4 2.72345 0.00000 0.00000 -0.00023 -0.00023 2.72322 D5 -1.54524 0.00000 0.00000 0.00160 0.00160 -1.54364 D6 2.72183 -0.00001 0.00000 0.00142 0.00142 2.72325 D7 0.56176 0.00000 0.00000 0.00137 0.00137 0.56312 D8 1.21120 0.00000 0.00000 0.00142 0.00142 1.21262 D9 -0.80493 -0.00001 0.00000 0.00124 0.00124 -0.80368 D10 -2.96499 0.00000 0.00000 0.00119 0.00119 -2.96381 D11 -2.95337 -0.00001 0.00000 -0.00009 -0.00009 -2.95346 D12 0.01873 0.00000 0.00000 -0.00010 -0.00010 0.01863 D13 0.58808 -0.00001 0.00000 -0.00020 -0.00020 0.58788 D14 -2.72301 0.00000 0.00000 -0.00021 -0.00021 -2.72322 D15 -0.56287 0.00001 0.00000 0.00132 0.00132 -0.56155 D16 1.54407 0.00000 0.00000 0.00133 0.00133 1.54540 D17 -2.72285 0.00000 0.00000 0.00132 0.00132 -2.72153 D18 2.96423 0.00000 0.00000 0.00121 0.00121 2.96544 D19 -1.21202 0.00000 0.00000 0.00122 0.00122 -1.21080 D20 0.80424 0.00000 0.00000 0.00121 0.00121 0.80546 D21 0.00000 0.00000 0.00000 -0.00031 -0.00031 -0.00031 D22 2.97274 0.00000 0.00000 -0.00033 -0.00033 2.97240 D23 -2.97281 0.00000 0.00000 -0.00029 -0.00029 -2.97310 D24 -0.00007 0.00000 0.00000 -0.00032 -0.00032 -0.00039 D25 -1.25771 -0.00001 0.00000 -0.00102 -0.00102 -1.25873 D26 2.43722 0.00000 0.00000 -0.00105 -0.00105 2.43617 D27 -0.00013 0.00000 0.00000 -0.00025 -0.00025 -0.00038 D28 -2.64831 0.00000 0.00000 -0.00012 -0.00012 -2.64843 D29 2.64829 0.00000 0.00000 -0.00022 -0.00022 2.64807 D30 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00002 D31 -0.44413 0.00000 0.00000 0.00014 0.00014 -0.44399 D32 2.68735 0.00000 0.00000 0.00004 0.00004 2.68739 D33 -3.12592 0.00000 0.00000 0.00013 0.00013 -3.12579 D34 0.00556 0.00000 0.00000 0.00003 0.00003 0.00559 D35 -0.35187 0.00000 0.00000 0.00159 0.00159 -0.35028 D36 1.25877 -0.00001 0.00000 -0.00134 -0.00134 1.25743 D37 -2.43640 -0.00001 0.00000 -0.00145 -0.00145 -2.43785 D38 3.12566 0.00000 0.00000 0.00027 0.00027 3.12593 D39 -0.00576 0.00000 0.00000 0.00014 0.00014 -0.00562 D40 0.44404 0.00000 0.00000 0.00029 0.00029 0.44433 D41 -2.68737 0.00000 0.00000 0.00015 0.00015 -2.68721 D42 0.35077 -0.00002 0.00000 0.00176 0.00176 0.35254 D43 -0.00917 0.00000 0.00000 0.00006 0.00006 -0.00911 D44 3.12442 0.00000 0.00000 -0.00002 -0.00002 3.12440 D45 0.00924 0.00000 0.00000 -0.00012 -0.00012 0.00912 D46 -3.12430 0.00000 0.00000 -0.00023 -0.00023 -3.12452 D47 -0.58969 0.00001 0.00000 -0.00115 -0.00115 -0.59084 D48 -2.61703 0.00000 0.00000 -0.00109 -0.00109 -2.61812 D49 1.60656 0.00000 0.00000 -0.00112 -0.00112 1.60544 D50 0.00069 0.00000 0.00000 -0.00176 -0.00176 -0.00106 D51 -2.09024 -0.00001 0.00000 -0.00182 -0.00182 -2.09207 D52 2.16218 -0.00002 0.00000 -0.00188 -0.00188 2.16030 D53 2.09171 0.00001 0.00000 -0.00207 -0.00207 2.08964 D54 0.00077 0.00000 0.00000 -0.00214 -0.00214 -0.00136 D55 -2.02999 -0.00001 0.00000 -0.00219 -0.00219 -2.03218 D56 -2.16061 0.00001 0.00000 -0.00189 -0.00189 -2.16250 D57 2.03164 0.00001 0.00000 -0.00196 -0.00196 2.02968 D58 0.00088 -0.00001 0.00000 -0.00201 -0.00201 -0.00113 D59 0.59041 -0.00001 0.00000 -0.00119 -0.00119 0.58922 D60 -1.60585 -0.00001 0.00000 -0.00114 -0.00114 -1.60699 D61 2.61785 -0.00002 0.00000 -0.00117 -0.00117 2.61668 Item Value Threshold Converged? Maximum Force 0.000032 0.000015 NO RMS Force 0.000007 0.000010 YES Maximum Displacement 0.003626 0.000060 NO RMS Displacement 0.000854 0.000040 NO Predicted change in Energy=-2.454825D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.816012 6.344608 -1.613885 2 6 0 -4.367778 4.040303 -0.289524 3 6 0 -5.370743 5.002580 -0.383103 4 6 0 -5.086788 6.188607 -1.064968 5 1 0 -3.613053 7.179478 -2.304542 6 1 0 -4.606835 3.029922 0.080881 7 1 0 -6.401712 4.772271 -0.074154 8 1 0 -5.891926 6.901677 -1.298797 9 6 0 -3.979019 4.768412 -3.085564 10 1 0 -3.003810 5.069096 -3.476750 11 6 0 -4.265766 3.572782 -2.398420 12 1 0 -3.553240 2.778805 -2.160835 13 6 0 -5.231556 5.185788 -3.774535 14 6 0 -5.695633 3.251040 -2.662668 15 8 0 -6.447372 2.346244 -2.337068 16 8 0 -5.543483 6.114371 -4.502696 17 8 0 -6.245818 4.250136 -3.489823 18 6 0 -2.632120 5.753819 -0.927518 19 1 0 -2.251714 6.517839 -0.192857 20 1 0 -1.804044 5.582966 -1.665696 21 6 0 -2.941539 4.460526 -0.185139 22 1 0 -2.709303 4.599115 0.908022 23 1 0 -2.269810 3.639025 -0.550880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714444 0.000000 3 C 2.394380 1.393080 0.000000 4 C 1.393026 2.394473 1.397222 0.000000 5 H 1.102364 3.805829 3.394155 2.165703 0.000000 6 H 3.805888 1.102369 2.165690 3.394203 4.888421 7 H 3.395418 2.172337 1.100631 2.171806 4.306495 8 H 2.172331 3.395456 2.171796 1.100632 2.506384 9 C 2.162592 2.915325 3.048775 2.706828 2.560696 10 H 2.399348 3.616246 3.895825 3.377691 2.489771 11 C 2.915612 2.162504 2.706806 3.048723 3.666484 12 H 3.617064 2.399303 3.377695 3.896080 4.403425 13 C 2.831084 3.768760 3.399228 2.892812 2.958924 14 C 3.768698 2.831598 2.893072 3.398917 4.460719 15 O 4.840864 3.374461 3.468895 4.270032 5.603086 16 O 3.373780 4.840957 4.270476 3.468725 3.113341 17 O 3.716169 3.716582 3.314157 3.313750 4.113075 18 C 1.490548 2.521048 2.891505 2.496664 2.211544 19 H 2.120462 3.259640 3.472829 2.984396 2.598120 20 H 2.151929 3.293386 3.834479 3.391767 2.495894 21 C 2.521069 1.490516 2.496806 2.891791 3.512193 22 H 3.260608 2.120595 2.985472 3.474421 4.218483 23 H 3.292552 2.151929 3.391639 3.834060 4.173061 6 7 8 9 10 6 H 0.000000 7 H 2.506271 0.000000 8 H 4.306443 2.508785 0.000000 9 C 3.666453 3.864977 3.376769 0.000000 10 H 4.402801 4.817831 4.055002 1.092918 0.000000 11 C 2.560851 3.376869 3.864597 1.408518 2.234790 12 H 2.489661 4.054865 4.817741 2.234938 2.697950 13 C 4.461196 3.902958 3.083770 1.489206 2.250588 14 C 2.959972 3.084330 3.902028 2.329812 3.348726 15 O 3.114719 3.317901 4.705156 3.538349 4.535517 16 O 5.603598 4.706354 3.317564 2.503481 2.931741 17 O 4.114014 3.458861 3.457818 2.360172 3.343872 18 C 3.512262 3.987667 3.475883 2.728063 2.665630 19 H 4.217474 4.503729 3.823817 3.796292 3.667214 20 H 4.174231 4.932421 4.310961 2.722139 2.232357 21 C 2.211471 3.475960 3.988011 3.095743 3.347975 22 H 2.597528 3.824726 4.505655 4.193992 4.419710 23 H 2.496360 4.310930 4.931936 3.259069 3.338348 11 12 13 14 15 11 C 0.000000 12 H 1.092949 0.000000 13 C 2.329857 3.348782 0.000000 14 C 1.489249 2.250486 2.279225 0.000000 15 O 2.503510 2.931580 3.406982 1.220566 0.000000 16 O 3.538392 4.535568 1.220566 3.406981 4.439114 17 O 2.360206 3.343799 1.408983 1.408929 2.234786 18 C 3.096656 3.349663 3.896824 4.319694 5.306086 19 H 4.194553 4.421231 4.845847 5.350936 6.293122 20 H 3.261564 3.341881 4.043858 4.645029 5.699790 21 C 2.727687 2.665659 4.319021 3.896926 4.625132 22 H 3.795852 3.666557 5.350914 4.846163 5.438676 23 H 2.720593 2.231395 4.642883 4.043073 4.723745 16 17 18 19 20 16 O 0.000000 17 O 2.234851 0.000000 18 C 4.624709 4.678171 0.000000 19 H 5.438129 5.653789 1.126127 0.000000 20 H 4.723808 4.983295 1.122411 1.801014 0.000000 21 C 5.305338 4.677975 1.522982 2.169898 2.178490 22 H 6.293206 5.654180 2.169909 2.258942 2.900255 23 H 5.697466 4.981914 2.178412 2.901047 2.288812 21 22 23 21 C 0.000000 22 H 1.126118 0.000000 23 H 1.122430 1.800923 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303577 1.357077 0.297133 2 6 0 1.303683 -1.357366 0.296641 3 6 0 0.846845 -0.698925 1.436127 4 6 0 0.846609 0.698298 1.436304 5 1 0 1.153132 2.444039 0.191836 6 1 0 1.153600 -2.444382 0.191340 7 1 0 0.350357 -1.254901 2.245928 8 1 0 0.349616 1.253884 2.246064 9 6 0 -0.277384 0.704103 -1.026119 10 1 0 0.142461 1.348600 -1.802536 11 6 0 -0.277636 -0.704415 -1.026049 12 1 0 0.141630 -1.349350 -1.802459 13 6 0 -1.466945 1.139769 -0.243258 14 6 0 -1.467439 -1.139456 -0.243124 15 8 0 -1.950119 -2.219280 0.058178 16 8 0 -1.949232 2.219835 0.057807 17 8 0 -2.155163 0.000299 0.218476 18 6 0 2.401895 0.761518 -0.515726 19 1 0 3.376380 1.128947 -0.087316 20 1 0 2.353271 1.145146 -1.569421 21 6 0 2.401455 -0.761464 -0.516645 22 1 0 3.376295 -1.129993 -0.090014 23 1 0 2.351417 -1.143665 -1.570812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577534 0.8579401 0.6508832 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 468.6090732210 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 -0.000042 0.000077 Ang= -0.01 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) = -0.515047431758E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029421 0.000009040 -0.000013548 2 6 -0.000035766 0.000010420 0.000010949 3 6 0.000023611 -0.000071696 0.000014127 4 6 0.000002104 0.000013663 -0.000026976 5 1 0.000000073 0.000005696 0.000008465 6 1 0.000000022 0.000002378 -0.000000692 7 1 -0.000000572 -0.000003140 -0.000006833 8 1 0.000001656 0.000001129 0.000000752 9 6 -0.000000004 -0.000062560 0.000042140 10 1 0.000001018 0.000009068 -0.000003061 11 6 -0.000007023 0.000038799 -0.000041758 12 1 -0.000002642 0.000019417 -0.000000760 13 6 -0.000005289 -0.000010221 -0.000000467 14 6 0.000004088 0.000002499 0.000032101 15 8 0.000001273 -0.000011571 0.000000547 16 8 -0.000001006 0.000000023 0.000002253 17 8 0.000004349 0.000027932 -0.000013144 18 6 -0.000030840 0.000010097 0.000007202 19 1 0.000015196 0.000000401 -0.000008522 20 1 -0.000003144 -0.000004043 -0.000000805 21 6 0.000014481 0.000021942 -0.000005116 22 1 -0.000002912 -0.000004661 0.000002102 23 1 -0.000008094 -0.000004611 0.000001045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071696 RMS 0.000018520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066946 RMS 0.000014426 Search for a saddle point. Step number 48 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27940 0.00082 0.00436 0.00814 0.00991 Eigenvalues --- 0.01061 0.01321 0.01512 0.01818 0.02330 Eigenvalues --- 0.02405 0.02795 0.03087 0.03461 0.03818 Eigenvalues --- 0.04221 0.04427 0.04712 0.04787 0.05626 Eigenvalues --- 0.06478 0.06655 0.07978 0.08962 0.09205 Eigenvalues --- 0.09729 0.09983 0.10904 0.11533 0.11616 Eigenvalues --- 0.12159 0.13967 0.15592 0.16413 0.17291 Eigenvalues --- 0.19557 0.21570 0.24261 0.26684 0.29454 Eigenvalues --- 0.30191 0.31963 0.33079 0.33484 0.35047 Eigenvalues --- 0.35790 0.36320 0.36938 0.39869 0.40596 Eigenvalues --- 0.40937 0.41258 0.41736 0.42861 0.46382 Eigenvalues --- 0.48987 0.50051 0.56139 0.59712 0.69303 Eigenvalues --- 0.96219 0.99079 1.15255 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26450 -0.25710 0.23809 -0.22246 -0.22147 R16 A16 R7 R13 A20 1 0.20273 0.19829 0.19511 0.18912 0.17822 RFO step: Lambda0=1.910368808D-10 Lambda=-1.26379235D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059334 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63244 0.00001 0.00000 0.00011 0.00011 2.63255 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81673 -0.00002 0.00000 -0.00004 -0.00004 2.81669 R4 2.63254 -0.00005 0.00000 -0.00009 -0.00009 2.63245 R5 2.08318 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81667 0.00001 0.00000 0.00002 0.00002 2.81669 R7 2.64037 0.00005 0.00000 0.00006 0.00006 2.64042 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 -0.00001 -0.00001 2.07989 R10 2.06532 0.00001 0.00000 0.00003 0.00003 2.06534 R11 2.66171 -0.00005 0.00000 -0.00009 -0.00009 2.66163 R12 2.81419 0.00000 0.00000 0.00009 0.00009 2.81428 R13 4.21854 -0.00001 0.00000 0.00035 0.00035 4.21890 R14 2.06537 -0.00001 0.00000 -0.00002 -0.00002 2.06535 R15 2.81427 -0.00001 0.00000 -0.00009 -0.00009 2.81419 R16 4.21673 -0.00001 0.00000 -0.00095 -0.00095 4.21578 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66259 -0.00002 0.00000 -0.00008 -0.00008 2.66251 R19 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 R20 2.66249 0.00001 0.00000 0.00011 0.00011 2.66260 R21 2.12807 0.00000 0.00000 -0.00001 -0.00001 2.12806 R22 2.12105 -0.00001 0.00000 0.00004 0.00004 2.12109 R23 2.87802 0.00000 0.00000 -0.00003 -0.00003 2.87799 R24 2.12805 0.00000 0.00000 -0.00001 -0.00001 2.12804 R25 2.12109 -0.00001 0.00000 0.00005 0.00005 2.12113 A1 2.09399 0.00001 0.00000 -0.00006 -0.00006 2.09392 A2 2.09292 -0.00001 0.00000 -0.00003 -0.00003 2.09290 A3 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 A4 2.09388 0.00000 0.00000 0.00006 0.00006 2.09394 A5 2.09309 0.00000 0.00000 -0.00001 -0.00001 2.09308 A6 2.02905 0.00000 0.00000 0.00003 0.00003 2.02907 A7 2.06327 0.00000 0.00000 0.00001 0.00001 2.06328 A8 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A9 2.10015 0.00000 0.00000 -0.00004 -0.00004 2.10011 A10 2.06321 0.00000 0.00000 0.00006 0.00006 2.06327 A11 2.10721 0.00000 0.00000 -0.00007 -0.00007 2.10714 A12 2.10013 0.00000 0.00000 0.00001 0.00001 2.10014 A13 2.20162 0.00001 0.00000 0.00010 0.00010 2.20172 A14 2.10342 -0.00001 0.00000 -0.00016 -0.00016 2.10325 A15 1.86751 0.00000 0.00000 -0.00008 -0.00008 1.86744 A16 1.82607 -0.00002 0.00000 -0.00081 -0.00081 1.82526 A17 2.20183 -0.00001 0.00000 -0.00022 -0.00022 2.20161 A18 1.86742 0.00001 0.00000 0.00012 0.00012 1.86753 A19 2.10315 0.00000 0.00000 0.00026 0.00026 2.10340 A20 1.82529 0.00000 0.00000 0.00039 0.00039 1.82568 A21 2.35205 0.00000 0.00000 -0.00004 -0.00004 2.35201 A22 1.90271 0.00000 0.00000 0.00003 0.00003 1.90274 A23 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A24 2.35203 0.00000 0.00000 0.00003 0.00003 2.35205 A25 1.90276 -0.00001 0.00000 -0.00007 -0.00007 1.90269 A26 2.02836 0.00001 0.00000 0.00004 0.00004 2.02840 A27 1.88434 -0.00001 0.00000 0.00000 0.00000 1.88433 A28 1.87528 0.00001 0.00000 0.00016 0.00016 1.87544 A29 1.92141 -0.00002 0.00000 -0.00007 -0.00007 1.92133 A30 1.98196 0.00000 0.00000 0.00006 0.00006 1.98201 A31 1.85783 0.00000 0.00000 -0.00014 -0.00014 1.85769 A32 1.90367 -0.00001 0.00000 0.00014 0.00014 1.90381 A33 1.91900 0.00000 0.00000 -0.00014 -0.00014 1.91885 A34 1.74374 -0.00006 0.00000 0.00021 0.00021 1.74395 A35 1.98196 0.00001 0.00000 0.00004 0.00004 1.98201 A36 1.87550 0.00001 0.00000 0.00008 0.00008 1.87559 A37 1.92142 -0.00003 0.00000 -0.00017 -0.00017 1.92126 A38 1.90369 -0.00001 0.00000 0.00014 0.00014 1.90382 A39 1.91887 0.00001 0.00000 -0.00006 -0.00006 1.91882 A40 1.85768 0.00001 0.00000 -0.00003 -0.00003 1.85765 A41 1.74471 -0.00007 0.00000 0.00002 0.00002 1.74472 D1 2.95333 0.00000 0.00000 0.00033 0.00033 2.95366 D2 -0.01867 0.00000 0.00000 0.00028 0.00028 -0.01839 D3 -0.58796 0.00001 0.00000 0.00006 0.00006 -0.58790 D4 2.72322 0.00001 0.00000 0.00001 0.00001 2.72323 D5 -1.54364 -0.00002 0.00000 -0.00079 -0.00079 -1.54442 D6 2.72325 -0.00002 0.00000 -0.00067 -0.00067 2.72258 D7 0.56312 -0.00001 0.00000 -0.00046 -0.00046 0.56266 D8 1.21262 -0.00001 0.00000 -0.00107 -0.00107 1.21155 D9 -0.80368 -0.00001 0.00000 -0.00095 -0.00095 -0.80463 D10 -2.96381 0.00000 0.00000 -0.00074 -0.00074 -2.96455 D11 -2.95346 0.00000 0.00000 -0.00001 -0.00001 -2.95346 D12 0.01863 0.00000 0.00000 -0.00010 -0.00010 0.01853 D13 0.58788 -0.00001 0.00000 -0.00022 -0.00022 0.58766 D14 -2.72322 -0.00001 0.00000 -0.00031 -0.00031 -2.72354 D15 -0.56155 0.00000 0.00000 -0.00021 -0.00021 -0.56176 D16 1.54540 0.00001 0.00000 0.00005 0.00005 1.54545 D17 -2.72153 0.00001 0.00000 -0.00003 -0.00003 -2.72156 D18 2.96544 0.00000 0.00000 -0.00042 -0.00042 2.96501 D19 -1.21080 0.00000 0.00000 -0.00016 -0.00016 -1.21096 D20 0.80546 0.00000 0.00000 -0.00025 -0.00025 0.80521 D21 -0.00031 0.00000 0.00000 0.00028 0.00028 -0.00003 D22 2.97240 0.00000 0.00000 0.00033 0.00033 2.97273 D23 -2.97310 0.00000 0.00000 0.00037 0.00037 -2.97273 D24 -0.00039 0.00000 0.00000 0.00041 0.00041 0.00003 D25 -1.25873 -0.00002 0.00000 0.00048 0.00048 -1.25825 D26 2.43617 -0.00002 0.00000 0.00082 0.00082 2.43699 D27 -0.00038 0.00000 0.00000 0.00069 0.00069 0.00032 D28 -2.64843 0.00000 0.00000 0.00030 0.00030 -2.64813 D29 2.64807 0.00000 0.00000 0.00036 0.00036 2.64842 D30 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D31 -0.44399 0.00000 0.00000 -0.00013 -0.00013 -0.44412 D32 2.68739 0.00001 0.00000 -0.00005 -0.00005 2.68733 D33 -3.12579 0.00000 0.00000 0.00010 0.00010 -3.12569 D34 0.00559 0.00000 0.00000 0.00017 0.00017 0.00576 D35 -0.35028 0.00002 0.00000 -0.00109 -0.00109 -0.35137 D36 1.25743 0.00002 0.00000 0.00084 0.00084 1.25827 D37 -2.43785 0.00002 0.00000 0.00122 0.00122 -2.43663 D38 3.12593 0.00000 0.00000 -0.00031 -0.00031 3.12562 D39 -0.00562 0.00000 0.00000 -0.00011 -0.00011 -0.00573 D40 0.44433 0.00000 0.00000 -0.00051 -0.00051 0.44382 D41 -2.68721 0.00000 0.00000 -0.00031 -0.00031 -2.68753 D42 0.35254 -0.00001 0.00000 -0.00112 -0.00112 0.35141 D43 -0.00911 0.00000 0.00000 -0.00024 -0.00024 -0.00935 D44 3.12440 0.00000 0.00000 -0.00018 -0.00018 3.12422 D45 0.00912 0.00000 0.00000 0.00022 0.00022 0.00933 D46 -3.12452 0.00000 0.00000 0.00037 0.00037 -3.12415 D47 -0.59084 0.00002 0.00000 0.00086 0.00086 -0.58997 D48 -2.61812 0.00001 0.00000 0.00079 0.00079 -2.61732 D49 1.60544 0.00001 0.00000 0.00078 0.00078 1.60622 D50 -0.00106 0.00000 0.00000 0.00047 0.00047 -0.00060 D51 -2.09207 -0.00001 0.00000 0.00024 0.00024 -2.09183 D52 2.16030 -0.00002 0.00000 0.00023 0.00023 2.16054 D53 2.08964 0.00002 0.00000 0.00080 0.00080 2.09045 D54 -0.00136 0.00000 0.00000 0.00057 0.00057 -0.00079 D55 -2.03218 -0.00001 0.00000 0.00057 0.00057 -2.03161 D56 -2.16250 0.00002 0.00000 0.00063 0.00063 -2.16187 D57 2.02968 0.00001 0.00000 0.00040 0.00040 2.03009 D58 -0.00113 0.00000 0.00000 0.00040 0.00040 -0.00073 D59 0.58922 -0.00001 0.00000 0.00068 0.00068 0.58990 D60 -1.60699 -0.00001 0.00000 0.00079 0.00079 -1.60621 D61 2.61668 -0.00002 0.00000 0.00068 0.00068 2.61736 Item Value Threshold Converged? Maximum Force 0.000067 0.000015 NO RMS Force 0.000014 0.000010 NO Maximum Displacement 0.002090 0.000060 NO RMS Displacement 0.000593 0.000040 NO Predicted change in Energy=-6.308516D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815759 6.344476 -1.614084 2 6 0 -4.368058 4.040217 -0.289615 3 6 0 -5.370955 5.002452 -0.383649 4 6 0 -5.086702 6.188510 -1.065395 5 1 0 -3.612597 7.179592 -2.304382 6 1 0 -4.607210 3.029819 0.080676 7 1 0 -6.402088 4.772122 -0.075260 8 1 0 -5.891687 6.901715 -1.299323 9 6 0 -3.979038 4.768839 -3.085584 10 1 0 -3.004110 5.069687 -3.477383 11 6 0 -4.265335 3.573142 -2.398460 12 1 0 -3.552355 2.779547 -2.161023 13 6 0 -5.231974 5.185977 -3.774071 14 6 0 -5.695194 3.251075 -2.662092 15 8 0 -6.446525 2.345953 -2.336450 16 8 0 -5.544334 6.114503 -4.502123 17 8 0 -6.245963 4.250243 -3.488870 18 6 0 -2.632087 5.753484 -0.927559 19 1 0 -2.251121 6.517573 -0.193272 20 1 0 -1.804157 5.582022 -1.665788 21 6 0 -2.941846 4.460472 -0.184859 22 1 0 -2.709845 4.599209 0.908326 23 1 0 -2.270132 3.638781 -0.550278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714564 0.000000 3 C 2.394501 1.393033 0.000000 4 C 1.393083 2.394462 1.397252 0.000000 5 H 1.102364 3.806006 3.394257 2.165714 0.000000 6 H 3.805990 1.102367 2.165683 3.394219 4.888596 7 H 3.395493 2.172305 1.100631 2.171811 4.306525 8 H 2.172341 3.395457 2.171825 1.100629 2.506314 9 C 2.162084 2.915419 3.048354 2.706206 2.560526 10 H 2.399114 3.616909 3.895853 3.377372 2.489556 11 C 2.915074 2.162392 2.706434 3.048254 3.666252 12 H 3.616247 2.399339 3.377525 3.895594 4.402792 13 C 2.830783 3.768362 3.398229 2.891903 2.959202 14 C 3.768253 2.830668 2.892016 3.398269 4.460764 15 O 4.840550 3.373438 3.468035 4.269653 5.603235 16 O 3.373667 4.840610 4.269490 3.467852 3.113855 17 O 3.715714 3.715625 3.312681 3.312702 4.113237 18 C 1.490526 2.521081 2.891589 2.496674 2.211521 19 H 2.120557 3.260061 3.473500 2.984863 2.597820 20 H 2.151872 3.293114 3.834296 3.391666 2.496094 21 C 2.521087 1.490526 2.496764 2.891690 3.512250 22 H 3.260606 2.120662 2.985517 3.474321 4.218392 23 H 3.292633 2.151834 3.391529 3.833997 4.173300 6 7 8 9 10 6 H 0.000000 7 H 2.506296 0.000000 8 H 4.306490 2.508786 0.000000 9 C 3.666605 3.864354 3.376110 0.000000 10 H 4.403496 4.817597 4.054426 1.092932 0.000000 11 C 2.560897 3.376466 3.864262 1.408473 2.234817 12 H 2.490095 4.054841 4.817393 2.234760 2.697799 13 C 4.460765 3.901493 3.082752 1.489251 2.250539 14 C 2.958960 3.083016 3.901657 2.329837 3.348728 15 O 3.113398 3.316813 4.705151 3.538370 4.535490 16 O 5.603171 4.704768 3.316366 2.503507 2.931632 17 O 4.112980 3.456800 3.456867 2.360197 3.343834 18 C 3.512264 3.987780 3.475865 2.727797 2.666005 19 H 4.217894 4.504559 3.824217 3.795951 3.667254 20 H 4.173845 4.932208 4.310892 2.721616 2.232544 21 C 2.211496 3.475976 3.987889 3.095975 3.348990 22 H 2.597688 3.824918 4.505482 4.194156 4.420678 23 H 2.496172 4.310819 4.931883 3.259627 3.339784 11 12 13 14 15 11 C 0.000000 12 H 1.092936 0.000000 13 C 2.329793 3.348723 0.000000 14 C 1.489203 2.250592 2.279236 0.000000 15 O 2.503483 2.931722 3.406996 1.220568 0.000000 16 O 3.538326 4.535489 1.220569 3.407006 4.439150 17 O 2.360158 3.343897 1.408940 1.408987 2.234864 18 C 3.095955 3.348526 3.896679 4.318944 5.305296 19 H 4.193994 4.420192 4.845695 5.350395 6.292617 20 H 3.260338 3.339958 4.043716 4.643932 5.698553 21 C 2.727454 2.665231 4.318968 3.896184 4.624208 22 H 3.795681 3.666320 5.350727 4.845375 5.437693 23 H 2.720463 2.230892 4.643185 4.042416 4.722718 16 17 18 19 20 16 O 0.000000 17 O 2.234822 0.000000 18 C 4.624827 4.677622 0.000000 19 H 5.438190 5.653363 1.126119 0.000000 20 H 4.724114 4.982660 1.122430 1.800926 0.000000 21 C 5.305424 4.677379 1.522968 2.169985 2.178385 22 H 6.293123 5.653428 2.169993 2.259218 2.900389 23 H 5.697953 4.981610 2.178375 2.900906 2.288598 21 22 23 21 C 0.000000 22 H 1.126111 0.000000 23 H 1.122456 1.800916 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303275 1.357365 0.296665 2 6 0 1.303363 -1.357199 0.297242 3 6 0 0.845941 -0.698346 1.436196 4 6 0 0.845870 0.698906 1.435916 5 1 0 1.153212 2.444366 0.191237 6 1 0 1.153248 -2.444230 0.192157 7 1 0 0.348822 -1.253965 2.245857 8 1 0 0.348726 1.254822 2.245354 9 6 0 -0.277259 0.704295 -1.026218 10 1 0 0.142108 1.349039 -1.802708 11 6 0 -0.277134 -0.704178 -1.026212 12 1 0 0.142629 -1.348760 -1.802628 13 6 0 -1.466985 1.139512 -0.243271 14 6 0 -1.466694 -1.139724 -0.243286 15 8 0 -1.949135 -2.219737 0.057725 16 8 0 -1.949639 2.219413 0.057806 17 8 0 -2.154692 -0.000167 0.218574 18 6 0 2.401729 0.761428 -0.515692 19 1 0 3.376202 1.129391 -0.087732 20 1 0 2.352997 1.144297 -1.569678 21 6 0 2.401509 -0.761541 -0.515737 22 1 0 3.376201 -1.129827 -0.088573 23 1 0 2.351892 -1.144301 -1.569748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577927 0.8582005 0.6510110 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 468.6303455419 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000079 -0.000078 Ang= 0.01 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) = -0.515047730439E-01 A.U. after 11 cycles NFock= 10 Conv=0.79D-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 -0.000013481 -0.000015712 0.000000341 2 6 0.000033801 -0.000018751 -0.000022258 3 6 -0.000015692 0.000050873 -0.000016523 4 6 -0.000011866 -0.000017021 0.000017804 5 1 0.000000712 0.000003711 0.000002614 6 1 -0.000000432 0.000001580 0.000001589 7 1 -0.000000492 0.000001629 0.000002461 8 1 -0.000001591 -0.000000596 0.000000363 9 6 -0.000001514 0.000047974 -0.000012762 10 1 0.000003735 -0.000005547 -0.000002414 11 6 0.000000640 -0.000041397 0.000041833 12 1 -0.000012196 -0.000007668 -0.000009208 13 6 0.000005106 0.000006429 -0.000003033 14 6 -0.000001582 -0.000001174 -0.000023695 15 8 -0.000002501 0.000006291 0.000001932 16 8 0.000000311 0.000002896 -0.000001264 17 8 -0.000004471 -0.000018702 0.000006415 18 6 0.000014660 0.000001300 0.000004278 19 1 -0.000001196 -0.000002541 0.000002166 20 1 -0.000003133 0.000000387 -0.000004077 21 6 0.000022277 -0.000004830 0.000003193 22 1 -0.000007285 0.000005621 -0.000000310 23 1 -0.000003808 0.000005249 0.000010553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050873 RMS 0.000014616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042326 RMS 0.000007682 Search for a saddle point. Step number 49 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28089 0.00042 0.00435 0.00819 0.00974 Eigenvalues --- 0.01201 0.01312 0.01496 0.01818 0.02352 Eigenvalues --- 0.02422 0.02737 0.03182 0.03480 0.03849 Eigenvalues --- 0.04281 0.04460 0.04713 0.04783 0.05521 Eigenvalues --- 0.06481 0.06624 0.07973 0.08978 0.09181 Eigenvalues --- 0.09745 0.09980 0.10873 0.11509 0.11620 Eigenvalues --- 0.12148 0.13837 0.15590 0.16404 0.17300 Eigenvalues --- 0.19557 0.21597 0.24165 0.26707 0.29245 Eigenvalues --- 0.30163 0.31962 0.33081 0.33513 0.35046 Eigenvalues --- 0.35791 0.36321 0.36938 0.39888 0.40611 Eigenvalues --- 0.40939 0.41300 0.41750 0.42857 0.46296 Eigenvalues --- 0.48982 0.50051 0.56111 0.59711 0.69286 Eigenvalues --- 0.96214 0.99101 1.12344 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26154 -0.25654 0.23737 -0.22317 -0.22090 R16 A16 R7 R13 A20 1 0.21088 0.20269 0.19495 0.18597 0.17815 RFO step: Lambda0=2.255203579D-09 Lambda=-6.98813759D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079980 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63255 0.00000 0.00000 -0.00009 -0.00009 2.63246 R2 2.08317 0.00000 0.00000 0.00001 0.00001 2.08318 R3 2.81669 0.00001 0.00000 0.00006 0.00006 2.81674 R4 2.63245 0.00003 0.00000 0.00005 0.00005 2.63250 R5 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R6 2.81669 -0.00001 0.00000 -0.00002 -0.00002 2.81667 R7 2.64042 -0.00004 0.00000 -0.00005 -0.00005 2.64037 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00001 0.00001 2.07990 R10 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R11 2.66163 0.00004 0.00000 0.00008 0.00008 2.66170 R12 2.81428 0.00000 0.00000 -0.00001 -0.00001 2.81426 R13 4.21890 0.00000 0.00000 -0.00129 -0.00129 4.21761 R14 2.06535 0.00000 0.00000 -0.00003 -0.00003 2.06532 R15 2.81419 0.00001 0.00000 0.00002 0.00002 2.81421 R16 4.21578 0.00001 0.00000 0.00152 0.00152 4.21730 R17 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R18 2.66251 0.00001 0.00000 0.00006 0.00006 2.66257 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66260 -0.00001 0.00000 -0.00007 -0.00007 2.66253 R21 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12804 R22 2.12109 0.00000 0.00000 -0.00002 -0.00002 2.12107 R23 2.87799 0.00000 0.00000 -0.00001 0.00000 2.87799 R24 2.12804 0.00000 0.00000 0.00002 0.00002 2.12806 R25 2.12113 -0.00001 0.00000 -0.00007 -0.00007 2.12106 A1 2.09392 -0.00001 0.00000 -0.00006 -0.00006 2.09386 A2 2.09290 0.00001 0.00000 0.00026 0.00026 2.09316 A3 2.02912 -0.00001 0.00000 -0.00014 -0.00014 2.02898 A4 2.09394 0.00000 0.00000 -0.00001 -0.00001 2.09393 A5 2.09308 0.00000 0.00000 -0.00011 -0.00011 2.09297 A6 2.02907 0.00000 0.00000 0.00004 0.00004 2.02911 A7 2.06328 0.00000 0.00000 -0.00003 -0.00003 2.06325 A8 2.10716 0.00000 0.00000 0.00002 0.00002 2.10718 A9 2.10011 0.00000 0.00000 0.00003 0.00003 2.10014 A10 2.06327 -0.00001 0.00000 -0.00001 -0.00001 2.06326 A11 2.10714 0.00000 0.00000 0.00002 0.00002 2.10716 A12 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10012 A13 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20171 A14 2.10325 0.00000 0.00000 -0.00012 -0.00011 2.10314 A15 1.86744 0.00000 0.00000 0.00002 0.00002 1.86745 A16 1.82526 0.00001 0.00000 -0.00032 -0.00032 1.82495 A17 2.20161 0.00000 0.00000 0.00010 0.00010 2.20171 A18 1.86753 -0.00001 0.00000 -0.00005 -0.00005 1.86748 A19 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A20 1.82568 0.00000 0.00000 0.00061 0.00061 1.82630 A21 2.35201 0.00000 0.00000 0.00001 0.00001 2.35203 A22 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90272 A23 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A24 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35205 A25 1.90269 0.00001 0.00000 0.00005 0.00005 1.90274 A26 2.02840 -0.00001 0.00000 -0.00004 -0.00004 2.02836 A27 1.88433 0.00001 0.00000 0.00000 0.00000 1.88433 A28 1.87544 0.00000 0.00000 0.00001 0.00001 1.87545 A29 1.92133 0.00000 0.00000 -0.00002 -0.00002 1.92131 A30 1.98201 0.00000 0.00000 -0.00003 -0.00003 1.98199 A31 1.85769 0.00000 0.00000 0.00008 0.00008 1.85777 A32 1.90381 0.00000 0.00000 -0.00004 -0.00004 1.90377 A33 1.91885 0.00000 0.00000 0.00000 0.00000 1.91885 A34 1.74395 0.00000 0.00000 0.00071 0.00071 1.74466 A35 1.98201 -0.00001 0.00000 -0.00004 -0.00004 1.98196 A36 1.87559 0.00000 0.00000 -0.00014 -0.00014 1.87544 A37 1.92126 -0.00001 0.00000 -0.00003 -0.00003 1.92123 A38 1.90382 0.00000 0.00000 -0.00011 -0.00011 1.90371 A39 1.91882 0.00001 0.00000 0.00024 0.00024 1.91906 A40 1.85765 0.00000 0.00000 0.00008 0.00008 1.85773 A41 1.74472 0.00001 0.00000 -0.00066 -0.00066 1.74406 D1 2.95366 0.00000 0.00000 0.00008 0.00008 2.95374 D2 -0.01839 0.00000 0.00000 0.00013 0.00013 -0.01826 D3 -0.58790 0.00000 0.00000 0.00022 0.00022 -0.58768 D4 2.72323 0.00000 0.00000 0.00027 0.00027 2.72350 D5 -1.54442 0.00000 0.00000 -0.00115 -0.00115 -1.54558 D6 2.72258 0.00000 0.00000 -0.00124 -0.00124 2.72134 D7 0.56266 0.00000 0.00000 -0.00121 -0.00121 0.56146 D8 1.21155 0.00000 0.00000 -0.00101 -0.00101 1.21054 D9 -0.80463 0.00000 0.00000 -0.00110 -0.00110 -0.80573 D10 -2.96455 0.00000 0.00000 -0.00106 -0.00106 -2.96561 D11 -2.95346 0.00000 0.00000 -0.00005 -0.00005 -2.95351 D12 0.01853 0.00000 0.00000 0.00005 0.00005 0.01858 D13 0.58766 0.00000 0.00000 0.00018 0.00018 0.58784 D14 -2.72354 0.00000 0.00000 0.00028 0.00028 -2.72325 D15 -0.56176 0.00000 0.00000 -0.00117 -0.00117 -0.56292 D16 1.54545 -0.00001 0.00000 -0.00143 -0.00143 1.54402 D17 -2.72156 -0.00001 0.00000 -0.00143 -0.00143 -2.72299 D18 2.96501 0.00000 0.00000 -0.00093 -0.00093 2.96408 D19 -1.21096 0.00000 0.00000 -0.00120 -0.00120 -1.21216 D20 0.80521 0.00000 0.00000 -0.00120 -0.00120 0.80402 D21 -0.00003 0.00000 0.00000 0.00027 0.00027 0.00024 D22 2.97273 0.00000 0.00000 0.00023 0.00023 2.97295 D23 -2.97273 0.00000 0.00000 0.00017 0.00017 -2.97255 D24 0.00003 0.00000 0.00000 0.00013 0.00013 0.00016 D25 -1.25825 0.00000 0.00000 0.00095 0.00095 -1.25730 D26 2.43699 0.00001 0.00000 0.00119 0.00119 2.43819 D27 0.00032 0.00000 0.00000 0.00059 0.00059 0.00091 D28 -2.64813 0.00001 0.00000 0.00049 0.00049 -2.64764 D29 2.64842 0.00000 0.00000 0.00034 0.00034 2.64877 D30 -0.00002 0.00000 0.00000 0.00024 0.00024 0.00022 D31 -0.44412 0.00000 0.00000 -0.00038 -0.00038 -0.44450 D32 2.68733 -0.00001 0.00000 -0.00047 -0.00047 2.68687 D33 -3.12569 0.00000 0.00000 -0.00018 -0.00018 -3.12587 D34 0.00576 0.00000 0.00000 -0.00027 -0.00027 0.00549 D35 -0.35137 0.00000 0.00000 -0.00153 -0.00153 -0.35290 D36 1.25827 -0.00001 0.00000 0.00073 0.00073 1.25900 D37 -2.43663 -0.00002 0.00000 0.00084 0.00084 -2.43579 D38 3.12562 0.00000 0.00000 0.00001 0.00001 3.12563 D39 -0.00573 0.00000 0.00000 -0.00014 -0.00014 -0.00586 D40 0.44382 0.00001 0.00000 -0.00012 -0.00012 0.44370 D41 -2.68753 0.00000 0.00000 -0.00027 -0.00027 -2.68780 D42 0.35141 -0.00001 0.00000 -0.00161 -0.00161 0.34981 D43 -0.00935 0.00000 0.00000 0.00018 0.00018 -0.00917 D44 3.12422 0.00000 0.00000 0.00011 0.00011 3.12433 D45 0.00933 0.00000 0.00000 -0.00003 -0.00003 0.00930 D46 -3.12415 0.00000 0.00000 -0.00015 -0.00015 -3.12430 D47 -0.58997 0.00000 0.00000 0.00100 0.00100 -0.58897 D48 -2.61732 0.00000 0.00000 0.00095 0.00095 -2.61637 D49 1.60622 0.00000 0.00000 0.00095 0.00095 1.60718 D50 -0.00060 0.00000 0.00000 0.00159 0.00159 0.00100 D51 -2.09183 0.00001 0.00000 0.00188 0.00188 -2.08995 D52 2.16054 0.00000 0.00000 0.00171 0.00171 2.16224 D53 2.09045 0.00000 0.00000 0.00157 0.00157 2.09201 D54 -0.00079 0.00000 0.00000 0.00185 0.00185 0.00106 D55 -2.03161 0.00000 0.00000 0.00168 0.00168 -2.02993 D56 -2.16187 0.00000 0.00000 0.00164 0.00164 -2.16023 D57 2.03009 0.00001 0.00000 0.00193 0.00193 2.03201 D58 -0.00073 0.00000 0.00000 0.00175 0.00175 0.00102 D59 0.58990 -0.00001 0.00000 0.00117 0.00117 0.59107 D60 -1.60621 0.00000 0.00000 0.00108 0.00108 -1.60513 D61 2.61736 -0.00001 0.00000 0.00103 0.00103 2.61839 Item Value Threshold Converged? Maximum Force 0.000042 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.003490 0.000060 NO RMS Displacement 0.000800 0.000040 NO Predicted change in Energy=-3.380264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815532 6.344624 -1.613716 2 6 0 -4.368186 4.040308 -0.289679 3 6 0 -5.370994 5.002682 -0.383666 4 6 0 -5.086462 6.188843 -1.065062 5 1 0 -3.612206 7.179958 -2.303715 6 1 0 -4.607506 3.029862 0.080363 7 1 0 -6.402193 4.772423 -0.075447 8 1 0 -5.891292 6.902296 -1.298790 9 6 0 -3.979394 4.769223 -3.085801 10 1 0 -3.004687 5.070431 -3.477862 11 6 0 -4.265104 3.573284 -2.398773 12 1 0 -3.551783 2.780053 -2.161210 13 6 0 -5.232571 5.185928 -3.774099 14 6 0 -5.694780 3.250514 -2.662601 15 8 0 -6.445684 2.344981 -2.337115 16 8 0 -5.545451 6.114493 -4.501870 17 8 0 -6.246055 4.249514 -3.489181 18 6 0 -2.631782 5.753003 -0.927802 19 1 0 -2.249704 6.517081 -0.194092 20 1 0 -1.804570 5.580551 -1.666590 21 6 0 -2.942027 4.460560 -0.184320 22 1 0 -2.710950 4.600333 0.908941 23 1 0 -2.270161 3.638465 -0.548432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714475 0.000000 3 C 2.394430 1.393062 0.000000 4 C 1.393037 2.394440 1.397225 0.000000 5 H 1.102371 3.805950 3.394179 2.165641 0.000000 6 H 3.805887 1.102364 2.165700 3.394196 4.888533 7 H 3.395424 2.172343 1.100632 2.171804 4.306440 8 H 2.172316 3.395458 2.171795 1.100634 2.506233 9 C 2.162353 2.915609 3.048374 2.706346 2.560884 10 H 2.399182 3.617292 3.895901 3.377312 2.489539 11 C 2.915262 2.162642 2.706812 3.048699 3.666525 12 H 3.616004 2.399455 3.377761 3.895720 4.402627 13 C 2.831577 3.768394 3.398201 2.892415 2.960365 14 C 3.768985 2.830969 2.892832 3.399406 4.461663 15 O 4.841296 3.373740 3.469048 4.270934 5.604169 16 O 3.374465 4.840533 4.269211 3.468119 3.115210 17 O 3.716759 3.715774 3.313189 3.313911 4.114607 18 C 1.490556 2.521036 2.891772 2.496848 2.211463 19 H 2.120587 3.260599 3.474448 2.985552 2.597369 20 H 2.151876 3.292471 3.833955 3.391559 2.496313 21 C 2.521087 1.490518 2.496701 2.891586 3.512279 22 H 3.259824 2.120554 2.984719 3.473198 4.217569 23 H 3.293372 2.151776 3.391667 3.834435 4.174240 6 7 8 9 10 6 H 0.000000 7 H 2.506332 0.000000 8 H 4.306497 2.508773 0.000000 9 C 3.666674 3.864220 3.376205 0.000000 10 H 4.403853 4.817498 4.054204 1.092928 0.000000 11 C 2.560990 3.376823 3.864812 1.408512 2.234845 12 H 2.490302 4.055217 4.817672 2.234842 2.697911 13 C 4.460516 3.901157 3.083340 1.489245 2.250458 14 C 2.958836 3.083830 3.903089 2.329834 3.348633 15 O 3.113224 3.318058 4.706866 3.538371 4.535399 16 O 5.602817 4.704081 3.316619 2.503505 2.931576 17 O 4.112669 3.457078 3.458456 2.360205 3.343725 18 C 3.512176 3.987987 3.476049 2.727790 2.666040 19 H 4.218442 4.505671 3.824907 3.795894 3.666871 20 H 4.173046 4.931830 4.310869 2.720712 2.231863 21 C 2.211510 3.475898 3.987767 3.096772 3.350118 22 H 2.598046 3.824122 4.504185 4.194691 4.421687 23 H 2.495789 4.310831 4.932365 3.261646 3.342397 11 12 13 14 15 11 C 0.000000 12 H 1.092922 0.000000 13 C 2.329835 3.348835 0.000000 14 C 1.489214 2.250591 2.279230 0.000000 15 O 2.503490 2.931704 3.406985 1.220569 0.000000 16 O 3.538368 4.535625 1.220565 3.406991 4.439122 17 O 2.360179 3.343938 1.408971 1.408949 2.234805 18 C 3.095589 3.347556 3.897061 4.319020 5.305339 19 H 4.193852 4.419314 4.846226 5.350938 6.293267 20 H 3.258748 3.337693 4.043329 4.642720 5.697233 21 C 2.727929 2.665333 4.319637 3.896632 4.624480 22 H 3.796208 3.666912 5.350920 4.845736 5.437989 23 H 2.721729 2.231699 4.644937 4.043295 4.723079 16 17 18 19 20 16 O 0.000000 17 O 2.234845 0.000000 18 C 4.625376 4.678045 0.000000 19 H 5.438839 5.654227 1.126112 0.000000 20 H 4.724204 4.981997 1.122421 1.800967 0.000000 21 C 5.306086 4.677954 1.522966 2.169950 2.178374 22 H 6.293167 5.653628 2.169916 2.259060 2.900985 23 H 5.699817 4.982883 2.178523 2.900415 2.288832 21 22 23 21 C 0.000000 22 H 1.126122 0.000000 23 H 1.122418 1.800950 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304005 1.357422 0.295975 2 6 0 1.303235 -1.357053 0.297887 3 6 0 0.846172 -0.697485 1.436607 4 6 0 0.846716 0.699739 1.435665 5 1 0 1.154427 2.444461 0.190169 6 1 0 1.152683 -2.444071 0.193326 7 1 0 0.348955 -1.252527 2.246603 8 1 0 0.350054 1.256245 2.245000 9 6 0 -0.277518 0.704259 -1.026120 10 1 0 0.141577 1.348970 -1.802778 11 6 0 -0.277309 -0.704254 -1.026029 12 1 0 0.142679 -1.348941 -1.802216 13 6 0 -1.467218 1.139478 -0.243146 14 6 0 -1.467018 -1.139752 -0.243282 15 8 0 -1.949487 -2.219753 0.057735 16 8 0 -1.949829 2.219369 0.058018 17 8 0 -2.155049 -0.000239 0.218519 18 6 0 2.401724 0.760749 -0.516892 19 1 0 3.376588 1.129306 -0.090356 20 1 0 2.351766 1.142402 -1.571251 21 6 0 2.401737 -0.762216 -0.515198 22 1 0 3.376180 -1.129751 -0.086794 23 1 0 2.352867 -1.146429 -1.568675 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577821 0.8579880 0.6508995 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 468.6135031590 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000148 -0.000052 0.000035 Ang= 0.02 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) = -0.515047588643E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020439 0.000018036 -0.000000114 2 6 -0.000030348 0.000014699 0.000008483 3 6 0.000014003 -0.000051624 0.000013739 4 6 0.000003752 0.000014160 -0.000014768 5 1 0.000000123 -0.000005277 -0.000004387 6 1 0.000000033 0.000000582 -0.000001786 7 1 0.000000963 -0.000000982 -0.000001695 8 1 0.000001528 0.000000107 -0.000000890 9 6 -0.000005483 -0.000046575 0.000007548 10 1 0.000008333 0.000004861 0.000009428 11 6 -0.000002270 0.000041858 -0.000022554 12 1 -0.000004927 -0.000001397 -0.000002656 13 6 -0.000006896 -0.000007417 0.000005845 14 6 0.000003253 0.000001417 0.000019857 15 8 0.000000813 -0.000006205 0.000002943 16 8 -0.000001062 -0.000000687 0.000001444 17 8 0.000007193 0.000018899 -0.000011846 18 6 -0.000020920 -0.000005715 -0.000003086 19 1 0.000002982 -0.000000541 -0.000000883 20 1 0.000004071 0.000006636 -0.000004194 21 6 -0.000010579 0.000002357 0.000005163 22 1 0.000000857 -0.000006046 0.000000788 23 1 0.000014143 0.000008854 -0.000006379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051624 RMS 0.000013429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038902 RMS 0.000008790 Search for a saddle point. Step number 50 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28101 0.00083 0.00525 0.00828 0.00954 Eigenvalues --- 0.01201 0.01321 0.01483 0.01806 0.02344 Eigenvalues --- 0.02431 0.02668 0.03220 0.03491 0.03825 Eigenvalues --- 0.04353 0.04461 0.04722 0.04795 0.05511 Eigenvalues --- 0.06483 0.06620 0.07974 0.09001 0.09166 Eigenvalues --- 0.09754 0.09978 0.10842 0.11447 0.11621 Eigenvalues --- 0.12143 0.13732 0.15580 0.16398 0.17297 Eigenvalues --- 0.19548 0.21601 0.23994 0.26682 0.29013 Eigenvalues --- 0.30179 0.31960 0.33082 0.33536 0.35047 Eigenvalues --- 0.35793 0.36322 0.36937 0.39913 0.40620 Eigenvalues --- 0.40941 0.41323 0.41750 0.42855 0.46234 Eigenvalues --- 0.48948 0.50010 0.56160 0.59705 0.69295 Eigenvalues --- 0.96208 0.99122 1.10451 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.25948 -0.25710 0.23536 -0.22243 -0.22155 R16 A16 R7 R13 A20 1 0.20975 0.20275 0.19538 0.18703 0.17887 RFO step: Lambda0=1.783947989D-11 Lambda=-7.94099442D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074100 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63246 0.00001 0.00000 0.00002 0.00002 2.63248 R2 2.08318 0.00000 0.00000 -0.00001 -0.00001 2.08317 R3 2.81674 -0.00001 0.00000 -0.00003 -0.00003 2.81671 R4 2.63250 -0.00003 0.00000 0.00000 0.00000 2.63250 R5 2.08317 0.00000 0.00000 0.00001 0.00001 2.08317 R6 2.81667 0.00001 0.00000 0.00001 0.00001 2.81669 R7 2.64037 0.00004 0.00000 0.00002 0.00002 2.64039 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R10 2.06533 0.00001 0.00000 0.00000 0.00000 2.06533 R11 2.66170 -0.00004 0.00000 -0.00003 -0.00003 2.66167 R12 2.81426 0.00000 0.00000 -0.00003 -0.00003 2.81423 R13 4.21761 -0.00001 0.00000 0.00018 0.00018 4.21779 R14 2.06532 0.00000 0.00000 0.00003 0.00003 2.06535 R15 2.81421 -0.00001 0.00000 0.00003 0.00003 2.81423 R16 4.21730 0.00000 0.00000 -0.00015 -0.00015 4.21715 R17 2.30653 0.00000 0.00000 0.00001 0.00001 2.30654 R18 2.66257 -0.00001 0.00000 -0.00001 -0.00001 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66253 0.00001 0.00000 0.00003 0.00003 2.66255 R21 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R22 2.12107 0.00000 0.00000 0.00001 0.00001 2.12107 R23 2.87799 0.00000 0.00000 0.00001 0.00001 2.87800 R24 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R25 2.12106 0.00000 0.00000 0.00003 0.00003 2.12110 A1 2.09386 0.00001 0.00000 0.00007 0.00007 2.09393 A2 2.09316 -0.00001 0.00000 -0.00015 -0.00015 2.09301 A3 2.02898 0.00000 0.00000 0.00010 0.00010 2.02908 A4 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A5 2.09297 0.00000 0.00000 0.00007 0.00007 2.09304 A6 2.02911 0.00000 0.00000 -0.00004 -0.00004 2.02907 A7 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 A8 2.10718 0.00000 0.00000 -0.00002 -0.00002 2.10716 A9 2.10014 0.00000 0.00000 -0.00001 -0.00001 2.10013 A10 2.06326 0.00000 0.00000 -0.00001 -0.00001 2.06325 A11 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A12 2.10012 0.00000 0.00000 0.00001 0.00001 2.10013 A13 2.20171 0.00001 0.00000 0.00001 0.00001 2.20172 A14 2.10314 0.00000 0.00000 0.00015 0.00015 2.10328 A15 1.86745 0.00000 0.00000 0.00002 0.00002 1.86748 A16 1.82495 -0.00001 0.00000 0.00060 0.00060 1.82555 A17 2.20171 -0.00001 0.00000 -0.00002 -0.00002 2.20169 A18 1.86748 0.00001 0.00000 -0.00001 -0.00001 1.86747 A19 2.10340 0.00000 0.00000 -0.00011 -0.00011 2.10329 A20 1.82630 0.00000 0.00000 -0.00073 -0.00073 1.82557 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A24 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35203 A25 1.90274 -0.00001 0.00000 -0.00002 -0.00002 1.90272 A26 2.02836 0.00001 0.00000 0.00003 0.00003 2.02839 A27 1.88433 -0.00001 0.00000 0.00000 0.00000 1.88433 A28 1.87545 0.00001 0.00000 -0.00003 -0.00003 1.87542 A29 1.92131 -0.00001 0.00000 -0.00001 -0.00001 1.92131 A30 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98198 A31 1.85777 0.00000 0.00000 0.00002 0.00002 1.85779 A32 1.90377 0.00000 0.00000 -0.00001 -0.00001 1.90376 A33 1.91885 0.00000 0.00000 0.00003 0.00003 1.91889 A34 1.74466 -0.00003 0.00000 -0.00042 -0.00042 1.74424 A35 1.98196 0.00001 0.00000 0.00003 0.00003 1.98199 A36 1.87544 0.00000 0.00000 0.00005 0.00005 1.87549 A37 1.92123 0.00000 0.00000 0.00009 0.00009 1.92132 A38 1.90371 0.00000 0.00000 0.00005 0.00005 1.90376 A39 1.91906 -0.00001 0.00000 -0.00016 -0.00016 1.91889 A40 1.85773 0.00000 0.00000 -0.00005 -0.00005 1.85768 A41 1.74406 -0.00004 0.00000 0.00036 0.00036 1.74442 D1 2.95374 0.00000 0.00000 -0.00024 -0.00024 2.95350 D2 -0.01826 0.00000 0.00000 -0.00029 -0.00029 -0.01855 D3 -0.58768 0.00000 0.00000 -0.00016 -0.00016 -0.58784 D4 2.72350 0.00000 0.00000 -0.00021 -0.00021 2.72329 D5 -1.54558 -0.00001 0.00000 0.00094 0.00094 -1.54463 D6 2.72134 -0.00001 0.00000 0.00094 0.00094 2.72227 D7 0.56146 -0.00001 0.00000 0.00091 0.00091 0.56236 D8 1.21054 0.00000 0.00000 0.00102 0.00102 1.21156 D9 -0.80573 0.00000 0.00000 0.00101 0.00101 -0.80472 D10 -2.96561 0.00000 0.00000 0.00098 0.00098 -2.96463 D11 -2.95351 0.00000 0.00000 -0.00002 -0.00002 -2.95353 D12 0.01858 0.00000 0.00000 -0.00007 -0.00007 0.01850 D13 0.58784 0.00000 0.00000 -0.00007 -0.00007 0.58777 D14 -2.72325 0.00000 0.00000 -0.00013 -0.00013 -2.72338 D15 -0.56292 0.00000 0.00000 0.00082 0.00082 -0.56211 D16 1.54402 0.00001 0.00000 0.00093 0.00093 1.54494 D17 -2.72299 0.00001 0.00000 0.00094 0.00094 -2.72205 D18 2.96408 0.00000 0.00000 0.00076 0.00076 2.96484 D19 -1.21216 0.00000 0.00000 0.00087 0.00087 -1.21129 D20 0.80402 0.00000 0.00000 0.00089 0.00089 0.80490 D21 0.00024 0.00000 0.00000 -0.00025 -0.00025 -0.00001 D22 2.97295 0.00000 0.00000 -0.00021 -0.00021 2.97275 D23 -2.97255 0.00000 0.00000 -0.00019 -0.00019 -2.97275 D24 0.00016 0.00000 0.00000 -0.00015 -0.00015 0.00001 D25 -1.25730 -0.00001 0.00000 -0.00081 -0.00081 -1.25812 D26 2.43819 -0.00002 0.00000 -0.00124 -0.00124 2.43695 D27 0.00091 -0.00001 0.00000 -0.00093 -0.00093 -0.00002 D28 -2.64764 -0.00001 0.00000 -0.00062 -0.00062 -2.64825 D29 2.64877 0.00000 0.00000 -0.00053 -0.00053 2.64824 D30 0.00022 0.00000 0.00000 -0.00021 -0.00021 0.00001 D31 -0.44450 0.00000 0.00000 0.00052 0.00052 -0.44398 D32 2.68687 0.00001 0.00000 0.00053 0.00053 2.68740 D33 -3.12587 0.00000 0.00000 0.00019 0.00019 -3.12569 D34 0.00549 0.00000 0.00000 0.00020 0.00020 0.00569 D35 -0.35290 0.00002 0.00000 0.00146 0.00146 -0.35144 D36 1.25900 0.00001 0.00000 -0.00076 -0.00076 1.25824 D37 -2.43579 0.00002 0.00000 -0.00109 -0.00109 -2.43688 D38 3.12563 0.00000 0.00000 0.00013 0.00013 3.12576 D39 -0.00586 0.00000 0.00000 0.00016 0.00016 -0.00571 D40 0.44370 0.00000 0.00000 0.00040 0.00040 0.44410 D41 -2.68780 0.00000 0.00000 0.00042 0.00042 -2.68737 D42 0.34981 0.00001 0.00000 0.00156 0.00156 0.35137 D43 -0.00917 0.00000 0.00000 -0.00010 -0.00010 -0.00926 D44 3.12433 0.00000 0.00000 -0.00009 -0.00009 3.12424 D45 0.00930 0.00000 0.00000 -0.00003 -0.00003 0.00927 D46 -3.12430 0.00000 0.00000 -0.00001 -0.00001 -3.12431 D47 -0.58897 0.00001 0.00000 -0.00099 -0.00099 -0.58996 D48 -2.61637 0.00000 0.00000 -0.00096 -0.00096 -2.61733 D49 1.60718 0.00001 0.00000 -0.00098 -0.00098 1.60619 D50 0.00100 0.00000 0.00000 -0.00116 -0.00116 -0.00016 D51 -2.08995 -0.00001 0.00000 -0.00127 -0.00127 -2.09122 D52 2.16224 -0.00001 0.00000 -0.00114 -0.00114 2.16110 D53 2.09201 0.00000 0.00000 -0.00121 -0.00121 2.09080 D54 0.00106 0.00000 0.00000 -0.00132 -0.00132 -0.00025 D55 -2.02993 0.00000 0.00000 -0.00119 -0.00119 -2.03112 D56 -2.16023 0.00000 0.00000 -0.00117 -0.00117 -2.16139 D57 2.03201 0.00000 0.00000 -0.00128 -0.00128 2.03074 D58 0.00102 0.00000 0.00000 -0.00115 -0.00115 -0.00013 D59 0.59107 -0.00001 0.00000 -0.00110 -0.00110 0.58997 D60 -1.60513 -0.00001 0.00000 -0.00108 -0.00108 -1.60621 D61 2.61839 -0.00001 0.00000 -0.00102 -0.00102 2.61737 Item Value Threshold Converged? Maximum Force 0.000039 0.000015 NO RMS Force 0.000009 0.000010 YES Maximum Displacement 0.002697 0.000060 NO RMS Displacement 0.000741 0.000040 NO Predicted change in Energy=-3.969638D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815841 6.344577 -1.613879 2 6 0 -4.367940 4.040220 -0.289626 3 6 0 -5.370894 5.002451 -0.383486 4 6 0 -5.086713 6.188571 -1.065125 5 1 0 -3.612759 7.179671 -2.304231 6 1 0 -4.607044 3.029801 0.080638 7 1 0 -6.401989 4.772069 -0.075013 8 1 0 -5.891731 6.901789 -1.298910 9 6 0 -3.979084 4.768750 -3.085614 10 1 0 -3.004088 5.069658 -3.477178 11 6 0 -4.265463 3.573039 -2.398501 12 1 0 -3.552609 2.779328 -2.161076 13 6 0 -5.231893 5.185923 -3.774263 14 6 0 -5.695310 3.251010 -2.662388 15 8 0 -6.446738 2.345963 -2.336762 16 8 0 -5.544141 6.114450 -4.502360 17 8 0 -6.245930 4.250143 -3.489266 18 6 0 -2.632021 5.753494 -0.927654 19 1 0 -2.250827 6.517566 -0.193472 20 1 0 -1.804352 5.581891 -1.666133 21 6 0 -2.941762 4.460570 -0.184785 22 1 0 -2.710029 4.599616 0.908423 23 1 0 -2.269914 3.638862 -0.549859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714501 0.000000 3 C 2.394443 1.393059 0.000000 4 C 1.393049 2.394461 1.397237 0.000000 5 H 1.102365 3.805927 3.394199 2.165688 0.000000 6 H 3.805933 1.102367 2.165693 3.394213 4.888519 7 H 3.395446 2.172330 1.100631 2.171808 4.306479 8 H 2.172329 3.395463 2.171810 1.100631 2.506312 9 C 2.162379 2.915392 3.048482 2.706494 2.560721 10 H 2.399218 3.616673 3.895795 3.377469 2.489667 11 C 2.915341 2.162433 2.706562 3.048499 3.666429 12 H 3.616588 2.399362 3.377612 3.895833 4.403081 13 C 2.831067 3.768520 3.398580 2.892370 2.959328 14 C 3.768545 2.831036 2.892435 3.398661 4.460904 15 O 4.840774 3.373822 3.468379 4.269937 5.603322 16 O 3.373915 4.840765 4.269857 3.468331 3.113953 17 O 3.716054 3.715994 3.313234 3.313267 4.113396 18 C 1.490541 2.521071 2.891645 2.496739 2.211513 19 H 2.120554 3.260161 3.473686 2.985007 2.597796 20 H 2.151861 3.292948 3.834209 3.391632 2.496078 21 C 2.521072 1.490526 2.496757 2.891677 3.512235 22 H 3.260325 2.120593 2.985215 3.473946 4.218145 23 H 3.292859 2.151864 3.391626 3.834171 4.173533 6 7 8 9 10 6 H 0.000000 7 H 2.506303 0.000000 8 H 4.306491 2.508784 0.000000 9 C 3.666528 3.864479 3.376446 0.000000 10 H 4.403242 4.817575 4.054632 1.092925 0.000000 11 C 2.560843 3.376539 3.864508 1.408496 2.234833 12 H 2.489950 4.054830 4.817625 2.234826 2.697890 13 C 4.460892 3.901903 3.083335 1.489229 2.250532 14 C 2.959298 3.083427 3.902030 2.329825 3.348737 15 O 3.113829 3.317153 4.705393 3.538360 4.535516 16 O 5.603309 4.705241 3.317049 2.503494 2.931631 17 O 4.113319 3.457439 3.457505 2.360186 3.343844 18 C 3.512246 3.987838 3.475935 2.727837 2.665735 19 H 4.217985 4.504769 3.824369 3.796013 3.666956 20 H 4.173662 4.932114 4.310876 2.721320 2.231957 21 C 2.211495 3.475953 3.987874 3.096097 3.348839 22 H 2.597732 3.824586 4.505058 4.194215 4.420510 23 H 2.496128 4.310879 4.932071 3.260055 3.339968 11 12 13 14 15 11 C 0.000000 12 H 1.092936 0.000000 13 C 2.329828 3.348740 0.000000 14 C 1.489229 2.250548 2.279234 0.000000 15 O 2.503496 2.931664 3.406997 1.220568 0.000000 16 O 3.538362 4.535509 1.220568 3.406998 4.439142 17 O 2.360188 3.343855 1.408963 1.408963 2.234836 18 C 3.096112 3.348802 3.896750 4.319198 5.305556 19 H 4.194180 4.420466 4.845832 5.350737 6.292982 20 H 3.260202 3.340019 4.043395 4.643822 5.698484 21 C 2.727715 2.665602 4.319165 3.896611 4.624654 22 H 3.795917 3.666772 5.350804 4.845754 5.438122 23 H 2.721034 2.231619 4.643651 4.043086 4.723396 16 17 18 19 20 16 O 0.000000 17 O 2.234839 0.000000 18 C 4.624852 4.677848 0.000000 19 H 5.438284 5.653699 1.126115 0.000000 20 H 4.723751 4.982468 1.122424 1.800988 0.000000 21 C 5.305577 4.677755 1.522973 2.169953 2.178407 22 H 6.293130 5.653706 2.169954 2.259108 2.900596 23 H 5.698365 4.982216 2.178421 2.900743 2.288707 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122436 1.800926 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303505 1.357270 0.296848 2 6 0 1.303480 -1.357231 0.297016 3 6 0 0.846265 -0.698514 1.436165 4 6 0 0.846272 0.698723 1.436076 5 1 0 1.153360 2.444270 0.191501 6 1 0 1.153336 -2.444249 0.191842 7 1 0 0.349280 -1.254231 2.245839 8 1 0 0.349301 1.254553 2.245682 9 6 0 -0.277361 0.704249 -1.026144 10 1 0 0.142177 1.348966 -1.802555 11 6 0 -0.277332 -0.704246 -1.026147 12 1 0 0.142226 -1.348924 -1.802594 13 6 0 -1.467032 1.139595 -0.243228 14 6 0 -1.466996 -1.139639 -0.243244 15 8 0 -1.949488 -2.219602 0.057865 16 8 0 -1.949596 2.219540 0.057832 17 8 0 -2.154912 -0.000036 0.218550 18 6 0 2.401726 0.761442 -0.515933 19 1 0 3.376311 1.129448 -0.088276 20 1 0 2.352520 1.144303 -1.569893 21 6 0 2.401629 -0.761531 -0.515929 22 1 0 3.376277 -1.129660 -0.088518 23 1 0 2.352237 -1.144404 -1.569889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577770 0.8580690 0.6509439 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 468.6196476090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000162 0.000017 -0.000011 Ang= -0.02 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) = -0.515047974592E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.000008492 0.000001316 -0.000003817 2 6 -0.000005266 0.000000821 -0.000004113 3 6 0.000006352 -0.000014217 0.000001439 4 6 -0.000000811 0.000001241 -0.000003220 5 1 0.000000635 0.000003018 0.000003516 6 1 -0.000000060 0.000001685 0.000000152 7 1 0.000000279 -0.000000284 -0.000000281 8 1 -0.000000160 -0.000000866 -0.000001226 9 6 -0.000004143 -0.000007299 0.000009829 10 1 0.000002934 -0.000001786 -0.000002343 11 6 -0.000001464 0.000005386 -0.000007752 12 1 -0.000004813 0.000003349 0.000000611 13 6 -0.000001493 -0.000002843 -0.000001187 14 6 0.000000043 0.000003679 0.000005096 15 8 0.000000316 -0.000000242 -0.000000709 16 8 -0.000000699 0.000000473 0.000002784 17 8 0.000002794 0.000000355 -0.000001934 18 6 -0.000014601 -0.000002596 -0.000000186 19 1 0.000005513 -0.000000598 -0.000002487 20 1 0.000002753 0.000003294 0.000001337 21 6 0.000008040 0.000004097 0.000002623 22 1 -0.000002142 0.000000116 0.000000611 23 1 -0.000002500 0.000001901 0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014601 RMS 0.000004139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020735 RMS 0.000003962 Search for a saddle point. Step number 51 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28212 0.00082 0.00430 0.00825 0.00953 Eigenvalues --- 0.01211 0.01377 0.01477 0.01794 0.02343 Eigenvalues --- 0.02447 0.02648 0.03257 0.03514 0.03824 Eigenvalues --- 0.04424 0.04457 0.04744 0.04820 0.05503 Eigenvalues --- 0.06481 0.06643 0.07974 0.09031 0.09174 Eigenvalues --- 0.09761 0.09975 0.10819 0.11435 0.11619 Eigenvalues --- 0.12141 0.13670 0.15573 0.16401 0.17306 Eigenvalues --- 0.19543 0.21620 0.23915 0.26721 0.28911 Eigenvalues --- 0.30211 0.31965 0.33085 0.33578 0.35049 Eigenvalues --- 0.35795 0.36323 0.36935 0.39929 0.40635 Eigenvalues --- 0.40943 0.41377 0.41761 0.42847 0.46212 Eigenvalues --- 0.48959 0.49990 0.56205 0.59706 0.69296 Eigenvalues --- 0.96202 0.99142 1.09075 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R4 R1 1 0.25959 -0.25762 0.23342 -0.22212 -0.22171 R16 A16 R7 R13 A20 1 0.20141 0.20079 0.19584 0.19276 0.18124 RFO step: Lambda0=1.504333325D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015516 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63248 0.00000 0.00000 0.00001 0.00001 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81671 -0.00001 0.00000 -0.00002 -0.00002 2.81670 R4 2.63250 -0.00001 0.00000 -0.00001 -0.00001 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81669 0.00000 0.00000 0.00001 0.00001 2.81669 R7 2.64039 0.00001 0.00000 0.00001 0.00001 2.64041 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06533 0.00001 0.00000 0.00000 0.00000 2.06533 R11 2.66167 -0.00001 0.00000 -0.00002 -0.00002 2.66165 R12 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R13 4.21779 0.00000 0.00000 -0.00052 -0.00052 4.21727 R14 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R15 2.81423 0.00000 0.00000 -0.00001 -0.00001 2.81423 R16 4.21715 0.00000 0.00000 0.00061 0.00061 4.21776 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66254 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66256 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12107 0.00000 0.00000 0.00001 0.00001 2.12109 R23 2.87800 0.00000 0.00000 0.00000 0.00000 2.87800 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12110 -0.00001 0.00000 0.00000 0.00000 2.12110 A1 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A2 2.09301 0.00000 0.00000 0.00002 0.00002 2.09303 A3 2.02908 0.00000 0.00000 0.00000 0.00000 2.02908 A4 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A5 2.09304 0.00000 0.00000 -0.00005 -0.00005 2.09299 A6 2.02907 0.00000 0.00000 0.00001 0.00001 2.02908 A7 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06326 A8 2.10716 0.00000 0.00000 0.00001 0.00001 2.10717 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06325 0.00000 0.00000 0.00002 0.00002 2.06327 A11 2.10717 0.00000 0.00000 -0.00002 -0.00002 2.10715 A12 2.10013 0.00000 0.00000 -0.00001 -0.00001 2.10013 A13 2.20172 0.00000 0.00000 0.00000 0.00000 2.20172 A14 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A15 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A16 1.82555 0.00000 0.00000 -0.00007 -0.00007 1.82548 A17 2.20169 0.00000 0.00000 -0.00002 -0.00002 2.20167 A18 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A19 2.10329 0.00000 0.00000 0.00001 0.00001 2.10330 A20 1.82557 0.00000 0.00000 0.00000 0.00000 1.82556 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A24 2.35203 0.00000 0.00000 0.00000 0.00000 2.35204 A25 1.90272 0.00000 0.00000 -0.00001 -0.00001 1.90272 A26 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87542 0.00000 0.00000 0.00005 0.00005 1.87547 A29 1.92131 -0.00001 0.00000 -0.00004 -0.00004 1.92126 A30 1.98198 0.00000 0.00000 0.00001 0.00001 1.98199 A31 1.85779 0.00000 0.00000 -0.00004 -0.00004 1.85775 A32 1.90376 0.00000 0.00000 0.00001 0.00001 1.90378 A33 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A34 1.74424 -0.00002 0.00000 0.00020 0.00020 1.74444 A35 1.98199 0.00000 0.00000 0.00001 0.00001 1.98200 A36 1.87549 0.00000 0.00000 -0.00004 -0.00004 1.87545 A37 1.92132 -0.00001 0.00000 0.00003 0.00003 1.92135 A38 1.90376 0.00000 0.00000 0.00002 0.00002 1.90378 A39 1.91889 0.00000 0.00000 -0.00004 -0.00004 1.91886 A40 1.85768 0.00000 0.00000 0.00002 0.00002 1.85770 A41 1.74442 -0.00002 0.00000 -0.00022 -0.00022 1.74420 D1 2.95350 0.00000 0.00000 -0.00001 -0.00001 2.95349 D2 -0.01855 0.00000 0.00000 0.00000 0.00000 -0.01855 D3 -0.58784 0.00000 0.00000 0.00005 0.00005 -0.58779 D4 2.72329 0.00000 0.00000 0.00006 0.00006 2.72335 D5 -1.54463 0.00000 0.00000 -0.00035 -0.00035 -1.54498 D6 2.72227 0.00000 0.00000 -0.00031 -0.00031 2.72196 D7 0.56236 0.00000 0.00000 -0.00029 -0.00029 0.56208 D8 1.21156 0.00000 0.00000 -0.00029 -0.00029 1.21127 D9 -0.80472 0.00000 0.00000 -0.00026 -0.00026 -0.80497 D10 -2.96463 0.00000 0.00000 -0.00023 -0.00023 -2.96486 D11 -2.95353 0.00000 0.00000 -0.00003 -0.00003 -2.95355 D12 0.01850 0.00000 0.00000 -0.00005 -0.00005 0.01845 D13 0.58777 0.00000 0.00000 0.00004 0.00004 0.58781 D14 -2.72338 0.00000 0.00000 0.00002 0.00002 -2.72337 D15 -0.56211 0.00000 0.00000 -0.00028 -0.00028 -0.56238 D16 1.54494 0.00000 0.00000 -0.00028 -0.00028 1.54466 D17 -2.72205 0.00000 0.00000 -0.00026 -0.00026 -2.72231 D18 2.96484 0.00000 0.00000 -0.00021 -0.00021 2.96463 D19 -1.21129 0.00000 0.00000 -0.00022 -0.00022 -1.21151 D20 0.80490 0.00000 0.00000 -0.00020 -0.00020 0.80471 D21 -0.00001 0.00000 0.00000 0.00007 0.00007 0.00006 D22 2.97275 0.00000 0.00000 0.00006 0.00006 2.97280 D23 -2.97275 0.00000 0.00000 0.00009 0.00009 -2.97266 D24 0.00001 0.00000 0.00000 0.00008 0.00008 0.00009 D25 -1.25812 -0.00001 0.00000 0.00013 0.00013 -1.25799 D26 2.43695 -0.00001 0.00000 0.00010 0.00010 2.43706 D27 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D28 -2.64825 0.00000 0.00000 -0.00004 -0.00004 -2.64829 D29 2.64824 0.00000 0.00000 -0.00001 -0.00001 2.64823 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -0.44398 0.00000 0.00000 0.00003 0.00003 -0.44394 D32 2.68740 0.00000 0.00000 0.00004 0.00004 2.68744 D33 -3.12569 0.00000 0.00000 0.00001 0.00001 -3.12567 D34 0.00569 0.00000 0.00000 0.00002 0.00002 0.00571 D35 -0.35144 0.00001 0.00000 -0.00021 -0.00021 -0.35165 D36 1.25824 0.00000 0.00000 0.00020 0.00020 1.25843 D37 -2.43688 0.00000 0.00000 0.00020 0.00020 -2.43668 D38 3.12576 0.00000 0.00000 -0.00002 -0.00002 3.12574 D39 -0.00571 0.00000 0.00000 0.00001 0.00001 -0.00570 D40 0.44410 0.00000 0.00000 -0.00001 -0.00001 0.44409 D41 -2.68737 0.00000 0.00000 0.00001 0.00001 -2.68736 D42 0.35137 0.00000 0.00000 -0.00022 -0.00022 0.35115 D43 -0.00926 0.00000 0.00000 -0.00001 -0.00001 -0.00928 D44 3.12424 0.00000 0.00000 -0.00001 -0.00001 3.12423 D45 0.00927 0.00000 0.00000 0.00001 0.00001 0.00928 D46 -3.12431 0.00000 0.00000 0.00002 0.00002 -3.12429 D47 -0.58996 0.00000 0.00000 0.00018 0.00018 -0.58978 D48 -2.61733 0.00000 0.00000 0.00016 0.00016 -2.61717 D49 1.60619 0.00000 0.00000 0.00016 0.00016 1.60635 D50 -0.00016 0.00000 0.00000 0.00037 0.00037 0.00021 D51 -2.09122 0.00000 0.00000 0.00040 0.00040 -2.09082 D52 2.16110 -0.00001 0.00000 0.00039 0.00039 2.16149 D53 2.09080 0.00001 0.00000 0.00045 0.00045 2.09125 D54 -0.00025 0.00000 0.00000 0.00048 0.00048 0.00023 D55 -2.03112 0.00000 0.00000 0.00047 0.00047 -2.03065 D56 -2.16139 0.00001 0.00000 0.00042 0.00042 -2.16098 D57 2.03074 0.00000 0.00000 0.00045 0.00045 2.03118 D58 -0.00013 0.00000 0.00000 0.00043 0.00043 0.00030 D59 0.58997 -0.00001 0.00000 0.00015 0.00015 0.59012 D60 -1.60621 -0.00001 0.00000 0.00014 0.00014 -1.60607 D61 2.61737 -0.00001 0.00000 0.00013 0.00013 2.61750 Item Value Threshold Converged? Maximum Force 0.000021 0.000015 NO RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000699 0.000060 NO RMS Displacement 0.000155 0.000040 NO Predicted change in Energy=-3.341928D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815829 6.344575 -1.613867 2 6 0 -4.367945 4.040148 -0.289696 3 6 0 -5.370919 5.002347 -0.383579 4 6 0 -5.086713 6.188516 -1.065137 5 1 0 -3.612751 7.179717 -2.304160 6 1 0 -4.607024 3.029704 0.080518 7 1 0 -6.402036 4.771916 -0.075218 8 1 0 -5.891725 6.901748 -1.298898 9 6 0 -3.979070 4.768807 -3.085630 10 1 0 -3.004090 5.069729 -3.477228 11 6 0 -4.265414 3.573103 -2.398512 12 1 0 -3.552535 2.779394 -2.161148 13 6 0 -5.231920 5.185979 -3.774208 14 6 0 -5.695278 3.251077 -2.662300 15 8 0 -6.446682 2.346022 -2.336641 16 8 0 -5.544211 6.114501 -4.502293 17 8 0 -6.245942 4.250216 -3.489142 18 6 0 -2.632009 5.753414 -0.927728 19 1 0 -2.250545 6.517501 -0.193707 20 1 0 -1.804486 5.581617 -1.666336 21 6 0 -2.941811 4.460610 -0.184678 22 1 0 -2.710323 4.599865 0.908558 23 1 0 -2.269816 3.638903 -0.549489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714524 0.000000 3 C 2.394470 1.393053 0.000000 4 C 1.393056 2.394456 1.397244 0.000000 5 H 1.102365 3.805953 3.394219 2.165691 0.000000 6 H 3.805955 1.102367 2.165696 3.394218 4.888545 7 H 3.395462 2.172328 1.100630 2.171813 4.306483 8 H 2.172324 3.395460 2.171813 1.100631 2.506300 9 C 2.162355 2.915375 3.048419 2.706443 2.560737 10 H 2.399222 3.616696 3.895777 3.377452 2.489701 11 C 2.915279 2.162348 2.706443 3.048410 3.666406 12 H 3.616538 2.399317 3.377542 3.895773 4.403058 13 C 2.831030 3.768448 3.398441 2.892270 2.959348 14 C 3.768457 2.830847 2.892184 3.398504 4.460874 15 O 4.840683 3.373602 3.468109 4.269777 5.603287 16 O 3.373907 4.840714 4.269745 3.468260 3.114003 17 O 3.715972 3.715838 3.312988 3.313098 4.113375 18 C 1.490532 2.521079 2.891682 2.496751 2.211506 19 H 2.120583 3.260349 3.473971 2.985208 2.597720 20 H 2.151827 3.292808 3.834118 3.391575 2.496110 21 C 2.521074 1.490529 2.496719 2.891622 3.512252 22 H 3.260181 2.120567 2.985025 3.473688 4.218005 23 H 3.292979 2.151891 3.391657 3.834231 4.173692 6 7 8 9 10 6 H 0.000000 7 H 2.506317 0.000000 8 H 4.306503 2.508783 0.000000 9 C 3.666509 3.864369 3.376403 0.000000 10 H 4.403254 4.817510 4.054609 1.092927 0.000000 11 C 2.560775 3.376389 3.864442 1.408485 2.234828 12 H 2.489912 4.054738 4.817581 2.234807 2.697868 13 C 4.460821 3.901685 3.083239 1.489230 2.250542 14 C 2.959113 3.083091 3.901904 2.329824 3.348745 15 O 3.113586 3.316774 4.705266 3.538358 4.535522 16 O 5.603253 4.705039 3.316966 2.503496 2.931642 17 O 4.113171 3.457082 3.457349 2.360184 3.343853 18 C 3.512241 3.987883 3.475944 2.727740 2.665674 19 H 4.218165 4.505106 3.824563 3.795912 3.666795 20 H 4.173485 4.932011 4.310833 2.721005 2.231682 21 C 2.211505 3.475924 3.987811 3.096194 3.348998 22 H 2.597793 3.824416 4.504758 4.194257 4.420654 23 H 2.496111 4.310903 4.932139 3.260405 3.340370 11 12 13 14 15 11 C 0.000000 12 H 1.092938 0.000000 13 C 2.329816 3.348723 0.000000 14 C 1.489226 2.250552 2.279229 0.000000 15 O 2.503495 2.931671 3.406993 1.220568 0.000000 16 O 3.538349 4.535490 1.220568 3.406992 4.439137 17 O 2.360180 3.343850 1.408956 1.408964 2.234840 18 C 3.095961 3.348654 3.896661 4.319033 5.305382 19 H 4.194084 4.420344 4.845775 5.350669 6.292930 20 H 3.259812 3.339605 4.043137 4.643449 5.698102 21 C 2.727757 2.665690 4.319200 3.896558 4.624560 22 H 3.795953 3.666950 5.350726 4.845638 5.437968 23 H 2.721328 2.231942 4.643954 4.043287 4.723522 16 17 18 19 20 16 O 0.000000 17 O 2.234829 0.000000 18 C 4.624805 4.677709 0.000000 19 H 5.438250 5.653642 1.126113 0.000000 20 H 4.723575 4.982147 1.122431 1.800968 0.000000 21 C 5.305624 4.677717 1.522972 2.169961 2.178412 22 H 6.293039 5.653549 2.169966 2.259139 2.900768 23 H 5.698676 4.982454 2.178395 2.900565 2.288671 21 22 23 21 C 0.000000 22 H 1.126118 0.000000 23 H 1.122437 1.800942 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303432 1.357319 0.296892 2 6 0 1.303435 -1.357205 0.296975 3 6 0 0.846108 -0.698537 1.436100 4 6 0 0.846143 0.698707 1.436068 5 1 0 1.153297 2.444325 0.191603 6 1 0 1.153316 -2.444220 0.191730 7 1 0 0.349006 -1.254275 2.245688 8 1 0 0.349139 1.254508 2.245673 9 6 0 -0.277356 0.704307 -1.026158 10 1 0 0.142156 1.349073 -1.802545 11 6 0 -0.277239 -0.704178 -1.026194 12 1 0 0.142352 -1.348794 -1.802677 13 6 0 -1.467052 1.139551 -0.243222 14 6 0 -1.466854 -1.139678 -0.243283 15 8 0 -1.949274 -2.219683 0.057793 16 8 0 -1.949695 2.219454 0.057864 17 8 0 -2.154839 -0.000131 0.218548 18 6 0 2.401628 0.761521 -0.515927 19 1 0 3.376241 1.129712 -0.088499 20 1 0 2.352212 1.144259 -1.569930 21 6 0 2.401721 -0.761451 -0.515749 22 1 0 3.376285 -1.129427 -0.088011 23 1 0 2.352672 -1.144413 -1.569694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577894 0.8581146 0.6509665 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 468.6235757344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000014 -0.000022 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) = -0.515047989609E-01 A.U. after 9 cycles NFock= 8 Conv=0.83D-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 -0.000001663 -0.000005562 -0.000003155 2 6 0.000008611 -0.000005776 -0.000006794 3 6 -0.000001758 0.000010584 -0.000006485 4 6 -0.000004053 -0.000004668 0.000003707 5 1 0.000000517 0.000003292 0.000003375 6 1 -0.000000255 0.000001665 0.000000686 7 1 -0.000000148 0.000000668 0.000001262 8 1 -0.000000738 -0.000000779 -0.000000781 9 6 -0.000002683 0.000012914 0.000003173 10 1 0.000000734 -0.000003264 -0.000005098 11 6 0.000001765 -0.000014403 0.000007550 12 1 -0.000004431 0.000002518 -0.000000235 13 6 0.000002735 0.000001008 -0.000004268 14 6 -0.000000822 0.000000285 -0.000002124 15 8 -0.000000782 0.000000122 0.000000128 16 8 -0.000000304 0.000002841 0.000001409 17 8 -0.000002901 -0.000004836 -0.000000112 18 6 -0.000003866 -0.000001698 0.000000847 19 1 0.000002036 -0.000000168 -0.000000595 20 1 0.000003805 0.000002371 0.000004338 21 6 0.000010194 0.000001963 0.000001165 22 1 0.000000483 0.000000417 -0.000000396 23 1 -0.000006474 0.000000505 0.000002403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014403 RMS 0.000004248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009791 RMS 0.000002504 Search for a saddle point. Step number 52 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28184 0.00103 0.00469 0.00829 0.00955 Eigenvalues --- 0.01211 0.01439 0.01478 0.01778 0.02339 Eigenvalues --- 0.02458 0.02628 0.03266 0.03538 0.03767 Eigenvalues --- 0.04434 0.04466 0.04747 0.04826 0.05525 Eigenvalues --- 0.06481 0.06673 0.07974 0.09060 0.09165 Eigenvalues --- 0.09776 0.09972 0.10799 0.11426 0.11618 Eigenvalues --- 0.12141 0.13626 0.15570 0.16406 0.17301 Eigenvalues --- 0.19530 0.21641 0.23813 0.26759 0.28847 Eigenvalues --- 0.30240 0.31967 0.33087 0.33616 0.35051 Eigenvalues --- 0.35796 0.36323 0.36933 0.39941 0.40647 Eigenvalues --- 0.40944 0.41425 0.41771 0.42838 0.46205 Eigenvalues --- 0.48975 0.49963 0.56267 0.59706 0.69303 Eigenvalues --- 0.96196 0.99159 1.08170 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R4 R1 1 0.25997 -0.25805 0.22946 -0.22262 -0.22077 R13 A16 R7 R16 A20 1 0.20248 0.19961 0.19611 0.19209 0.18332 RFO step: Lambda0=3.259405246D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005853 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 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 0.00001 0.00001 2.81670 R4 2.63249 0.00001 0.00000 0.00000 0.00000 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81669 0.00000 0.00000 0.00000 0.00000 2.81669 R7 2.64041 -0.00001 0.00000 -0.00001 -0.00001 2.64040 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R12 2.81424 0.00000 0.00000 0.00000 0.00000 2.81423 R13 4.21727 0.00000 0.00000 0.00019 0.00019 4.21746 R14 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06535 R15 2.81423 0.00000 0.00000 0.00000 0.00000 2.81423 R16 4.21776 0.00000 0.00000 -0.00016 -0.00016 4.21760 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66254 0.00001 0.00000 0.00001 0.00001 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66256 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 R23 2.87800 0.00000 0.00000 0.00000 0.00000 2.87800 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12110 -0.00001 0.00000 -0.00001 -0.00001 2.12109 A1 2.09393 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09303 0.00000 0.00000 0.00000 0.00000 2.09303 A3 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A4 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09393 A5 2.09299 0.00000 0.00000 0.00002 0.00002 2.09301 A6 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02908 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10717 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06327 0.00000 0.00000 -0.00001 -0.00001 2.06327 A11 2.10715 0.00000 0.00000 0.00001 0.00001 2.10716 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20172 0.00000 0.00000 -0.00001 -0.00001 2.20172 A14 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10328 A15 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A16 1.82548 0.00000 0.00000 0.00003 0.00003 1.82551 A17 2.20167 0.00000 0.00000 0.00001 0.00001 2.20168 A18 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86748 A19 2.10330 0.00000 0.00000 0.00000 0.00000 2.10330 A20 1.82556 0.00000 0.00000 0.00000 0.00000 1.82557 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35204 0.00000 0.00000 0.00000 0.00000 2.35203 A25 1.90272 0.00000 0.00000 0.00001 0.00001 1.90272 A26 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87547 A29 1.92126 0.00000 0.00000 0.00001 0.00001 1.92128 A30 1.98199 0.00000 0.00000 0.00000 0.00000 1.98198 A31 1.85775 0.00000 0.00000 0.00000 0.00000 1.85775 A32 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A33 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A34 1.74444 -0.00001 0.00000 -0.00006 -0.00006 1.74438 A35 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A36 1.87545 0.00000 0.00000 0.00001 0.00001 1.87546 A37 1.92135 -0.00001 0.00000 -0.00003 -0.00003 1.92132 A38 1.90378 0.00000 0.00000 -0.00001 -0.00001 1.90377 A39 1.91886 0.00001 0.00000 0.00003 0.00003 1.91888 A40 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A41 1.74420 0.00000 0.00000 0.00008 0.00008 1.74428 D1 2.95349 0.00000 0.00000 0.00003 0.00003 2.95352 D2 -0.01855 0.00000 0.00000 0.00003 0.00003 -0.01852 D3 -0.58779 0.00000 0.00000 0.00000 0.00000 -0.58780 D4 2.72335 0.00000 0.00000 -0.00001 -0.00001 2.72335 D5 -1.54498 0.00000 0.00000 0.00009 0.00009 -1.54489 D6 2.72196 0.00000 0.00000 0.00009 0.00009 2.72205 D7 0.56208 0.00000 0.00000 0.00008 0.00008 0.56216 D8 1.21127 0.00000 0.00000 0.00006 0.00006 1.21133 D9 -0.80497 0.00000 0.00000 0.00006 0.00006 -0.80492 D10 -2.96486 0.00000 0.00000 0.00005 0.00005 -2.96481 D11 -2.95355 0.00000 0.00000 -0.00001 -0.00001 -2.95356 D12 0.01845 0.00000 0.00000 0.00000 0.00000 0.01845 D13 0.58781 0.00000 0.00000 -0.00003 -0.00003 0.58779 D14 -2.72337 0.00000 0.00000 -0.00002 -0.00002 -2.72339 D15 -0.56238 0.00000 0.00000 0.00011 0.00011 -0.56228 D16 1.54466 0.00000 0.00000 0.00011 0.00011 1.54477 D17 -2.72231 0.00000 0.00000 0.00010 0.00010 -2.72221 D18 2.96463 0.00000 0.00000 0.00009 0.00009 2.96472 D19 -1.21151 0.00000 0.00000 0.00009 0.00009 -1.21142 D20 0.80471 0.00000 0.00000 0.00008 0.00008 0.80479 D21 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00003 D22 2.97280 0.00000 0.00000 -0.00002 -0.00002 2.97279 D23 -2.97266 0.00000 0.00000 -0.00003 -0.00003 -2.97269 D24 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00006 D25 -1.25799 0.00000 0.00000 -0.00008 -0.00008 -1.25807 D26 2.43706 0.00000 0.00000 -0.00005 -0.00005 2.43701 D27 -0.00006 0.00000 0.00000 0.00004 0.00004 -0.00002 D28 -2.64829 0.00000 0.00000 0.00003 0.00003 -2.64826 D29 2.64823 0.00000 0.00000 0.00001 0.00001 2.64823 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.44394 0.00000 0.00000 -0.00004 -0.00004 -0.44398 D32 2.68744 0.00000 0.00000 -0.00003 -0.00003 2.68740 D33 -3.12567 0.00000 0.00000 -0.00001 -0.00001 -3.12568 D34 0.00571 0.00000 0.00000 0.00000 0.00000 0.00570 D35 -0.35165 0.00000 0.00000 0.00010 0.00010 -0.35155 D36 1.25843 0.00000 0.00000 -0.00010 -0.00010 1.25833 D37 -2.43668 0.00000 0.00000 -0.00009 -0.00009 -2.43677 D38 3.12574 0.00000 0.00000 0.00001 0.00001 3.12575 D39 -0.00570 0.00000 0.00000 0.00001 0.00001 -0.00570 D40 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D41 -2.68736 0.00000 0.00000 -0.00001 -0.00001 -2.68736 D42 0.35115 -0.00001 0.00000 0.00008 0.00008 0.35124 D43 -0.00928 0.00000 0.00000 0.00001 0.00001 -0.00927 D44 3.12423 0.00000 0.00000 0.00001 0.00001 3.12424 D45 0.00928 0.00000 0.00000 -0.00001 -0.00001 0.00927 D46 -3.12429 0.00000 0.00000 -0.00001 -0.00001 -3.12430 D47 -0.58978 0.00000 0.00000 -0.00008 -0.00008 -0.58986 D48 -2.61717 0.00000 0.00000 -0.00007 -0.00007 -2.61725 D49 1.60635 0.00000 0.00000 -0.00007 -0.00007 1.60628 D50 0.00021 0.00000 0.00000 -0.00012 -0.00012 0.00009 D51 -2.09082 0.00000 0.00000 -0.00013 -0.00013 -2.09095 D52 2.16149 0.00000 0.00000 -0.00015 -0.00015 2.16134 D53 2.09125 0.00000 0.00000 -0.00014 -0.00014 2.09112 D54 0.00023 0.00000 0.00000 -0.00014 -0.00014 0.00008 D55 -2.03065 0.00000 0.00000 -0.00016 -0.00016 -2.03081 D56 -2.16098 0.00000 0.00000 -0.00014 -0.00014 -2.16111 D57 2.03118 0.00000 0.00000 -0.00015 -0.00015 2.03104 D58 0.00030 0.00000 0.00000 -0.00016 -0.00016 0.00015 D59 0.59012 -0.00001 0.00000 -0.00006 -0.00006 0.59006 D60 -1.60607 0.00000 0.00000 -0.00005 -0.00005 -1.60612 D61 2.61750 0.00000 0.00000 -0.00006 -0.00006 2.61744 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000233 0.000060 NO RMS Displacement 0.000059 0.000040 NO Predicted change in Energy=-1.383239D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815834 6.344582 -1.613861 2 6 0 -4.367925 4.040175 -0.289663 3 6 0 -5.370903 5.002372 -0.383551 4 6 0 -5.086716 6.188525 -1.065136 5 1 0 -3.612757 7.179728 -2.304151 6 1 0 -4.607004 3.029744 0.080586 7 1 0 -6.402013 4.771944 -0.075161 8 1 0 -5.891738 6.901742 -1.298911 9 6 0 -3.979083 4.768777 -3.085618 10 1 0 -3.004091 5.069676 -3.477207 11 6 0 -4.265452 3.573068 -2.398509 12 1 0 -3.552593 2.779354 -2.161114 13 6 0 -5.231906 5.185960 -3.774236 14 6 0 -5.695311 3.251055 -2.662346 15 8 0 -6.446735 2.346009 -2.336708 16 8 0 -5.544169 6.114490 -4.502322 17 8 0 -6.245944 4.250194 -3.489208 18 6 0 -2.632007 5.753455 -0.927698 19 1 0 -2.250620 6.517536 -0.193631 20 1 0 -1.804438 5.581727 -1.666270 21 6 0 -2.941777 4.460609 -0.184710 22 1 0 -2.710207 4.599795 0.908516 23 1 0 -2.269850 3.638894 -0.549612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714516 0.000000 3 C 2.394458 1.393055 0.000000 4 C 1.393052 2.394458 1.397241 0.000000 5 H 1.102366 3.805947 3.394210 2.165686 0.000000 6 H 3.805949 1.102367 2.165692 3.394216 4.888544 7 H 3.395454 2.172328 1.100631 2.171810 4.306480 8 H 2.172326 3.395461 2.171810 1.100631 2.506300 9 C 2.162378 2.915377 3.048425 2.706452 2.560775 10 H 2.399243 3.616676 3.895771 3.377459 2.489749 11 C 2.915325 2.162388 2.706472 3.048438 3.666457 12 H 3.616577 2.399325 3.377542 3.895786 4.403109 13 C 2.831057 3.768492 3.398495 2.892307 2.959376 14 C 3.768510 2.830952 2.892276 3.398559 4.460920 15 O 4.840737 3.373728 3.468213 4.269834 5.603332 16 O 3.373913 4.840746 4.269790 3.468283 3.114007 17 O 3.716022 3.715931 3.313091 3.313165 4.113417 18 C 1.490536 2.521077 2.891673 2.496752 2.211504 19 H 2.120580 3.260295 3.473897 2.985165 2.597732 20 H 2.151839 3.292856 3.834149 3.391595 2.496101 21 C 2.521072 1.490530 2.496737 2.891644 3.512243 22 H 3.260227 2.120576 2.985098 3.473782 4.218042 23 H 3.292939 2.151865 3.391634 3.834204 4.173646 6 7 8 9 10 6 H 0.000000 7 H 2.506307 0.000000 8 H 4.306497 2.508781 0.000000 9 C 3.666519 3.864382 3.376405 0.000000 10 H 4.403241 4.817513 4.054620 1.092927 0.000000 11 C 2.560814 3.376410 3.864452 1.408490 2.234827 12 H 2.489918 4.054727 4.817579 2.234816 2.697875 13 C 4.460876 3.901757 3.083264 1.489229 2.250535 14 C 2.959234 3.083190 3.901929 2.329824 3.348738 15 O 3.113746 3.316890 4.705289 3.538358 4.535515 16 O 5.603300 4.705112 3.316988 2.503495 2.931636 17 O 4.113277 3.457209 3.457393 2.360185 3.343846 18 C 3.512242 3.987873 3.475947 2.727786 2.665707 19 H 4.218107 4.505018 3.824526 3.795962 3.666863 20 H 4.173547 4.932046 4.310849 2.721124 2.231784 21 C 2.211501 3.475941 3.987837 3.096165 3.348937 22 H 2.597762 3.824486 4.504868 4.194247 4.420602 23 H 2.496097 4.310880 4.932110 3.260282 3.340219 11 12 13 14 15 11 C 0.000000 12 H 1.092934 0.000000 13 C 2.329823 3.348731 0.000000 14 C 1.489229 2.250550 2.279232 0.000000 15 O 2.503496 2.931668 3.406995 1.220568 0.000000 16 O 3.538357 4.535500 1.220568 3.406995 4.439139 17 O 2.360185 3.343851 1.408961 1.408962 2.234837 18 C 3.096047 3.348741 3.896704 4.319125 5.305482 19 H 4.194154 4.420422 4.845812 5.350734 6.292996 20 H 3.259981 3.339792 4.043228 4.643609 5.698271 21 C 2.727774 2.665687 4.319204 3.896621 4.624647 22 H 3.795968 3.666913 5.350768 4.845721 5.438076 23 H 2.721246 2.231855 4.643855 4.043248 4.723519 16 17 18 19 20 16 O 0.000000 17 O 2.234835 0.000000 18 C 4.624821 4.677784 0.000000 19 H 5.438265 5.653696 1.126114 0.000000 20 H 4.723623 4.982275 1.122430 1.800967 0.000000 21 C 5.305614 4.677766 1.522970 2.169960 2.178409 22 H 6.293076 5.653639 2.169960 2.259132 2.900712 23 H 5.698566 4.982393 2.178411 2.900634 2.288697 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122433 1.800940 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303478 1.357291 0.296892 2 6 0 1.303463 -1.357225 0.296977 3 6 0 0.846160 -0.698549 1.436109 4 6 0 0.846188 0.698692 1.436070 5 1 0 1.153368 2.444302 0.191609 6 1 0 1.153348 -2.444242 0.191756 7 1 0 0.349082 -1.254286 2.245713 8 1 0 0.349187 1.254495 2.245676 9 6 0 -0.277352 0.704277 -1.026146 10 1 0 0.142171 1.349014 -1.802552 11 6 0 -0.277288 -0.704213 -1.026171 12 1 0 0.142285 -1.348861 -1.802632 13 6 0 -1.467038 1.139580 -0.243228 14 6 0 -1.466932 -1.139652 -0.243265 15 8 0 -1.949397 -2.219633 0.057824 16 8 0 -1.949633 2.219506 0.057848 17 8 0 -2.154880 -0.000074 0.218542 18 6 0 2.401681 0.761487 -0.515921 19 1 0 3.376291 1.129614 -0.088428 20 1 0 2.352333 1.144278 -1.569907 21 6 0 2.401706 -0.761483 -0.515817 22 1 0 3.376296 -1.129518 -0.088190 23 1 0 2.352523 -1.144420 -1.569760 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577880 0.8580905 0.6509529 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 468.6215742252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000005 0.000012 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) = -0.515048007659E-01 A.U. after 9 cycles NFock= 8 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 0.000002522 -0.000000974 -0.000001460 2 6 0.000001492 -0.000000730 -0.000003413 3 6 0.000001445 -0.000002059 -0.000001988 4 6 -0.000001356 -0.000000427 0.000000307 5 1 0.000000342 0.000001754 0.000002058 6 1 -0.000000131 0.000001119 -0.000000011 7 1 0.000000161 0.000000363 0.000000806 8 1 -0.000000322 -0.000000762 -0.000001105 9 6 -0.000002299 0.000001482 0.000003703 10 1 0.000001301 -0.000001634 -0.000002654 11 6 -0.000000140 -0.000002330 -0.000000376 12 1 -0.000003404 0.000001870 0.000000408 13 6 0.000000181 -0.000000949 -0.000001264 14 6 -0.000000057 0.000001484 0.000001195 15 8 -0.000000223 -0.000000095 -0.000000020 16 8 -0.000000529 0.000001449 0.000001752 17 8 0.000000463 -0.000001665 -0.000001235 18 6 -0.000006950 -0.000003059 -0.000001584 19 1 0.000002035 -0.000000050 -0.000000837 20 1 0.000002867 0.000002342 0.000003139 21 6 0.000004832 0.000001897 0.000001529 22 1 -0.000000102 0.000000073 -0.000000202 23 1 -0.000002129 0.000000901 0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006950 RMS 0.000001873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009676 RMS 0.000001798 Search for a saddle point. Step number 53 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27943 0.00072 0.00474 0.00839 0.00952 Eigenvalues --- 0.01203 0.01443 0.01526 0.01769 0.02325 Eigenvalues --- 0.02453 0.02576 0.03228 0.03554 0.03706 Eigenvalues --- 0.04421 0.04507 0.04756 0.04801 0.05545 Eigenvalues --- 0.06481 0.06665 0.07974 0.09073 0.09174 Eigenvalues --- 0.09789 0.09971 0.10794 0.11433 0.11619 Eigenvalues --- 0.12141 0.13589 0.15563 0.16409 0.17308 Eigenvalues --- 0.19506 0.21615 0.23668 0.26793 0.28762 Eigenvalues --- 0.30272 0.31971 0.33089 0.33639 0.35052 Eigenvalues --- 0.35796 0.36324 0.36933 0.39964 0.40652 Eigenvalues --- 0.40945 0.41435 0.41774 0.42840 0.46190 Eigenvalues --- 0.48952 0.49923 0.56323 0.59694 0.69316 Eigenvalues --- 0.96189 0.99169 1.07546 Eigenvectors required to have negative eigenvalues: R11 A41 A34 R4 R1 1 -0.25796 0.25557 0.23007 -0.22257 -0.21994 A16 R16 R13 R7 A20 1 0.19948 0.19710 0.19615 0.19565 0.18490 RFO step: Lambda0=1.034034802D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016303 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 0.00001 0.00001 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 -0.00001 -0.00001 2.81669 R4 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63248 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81669 0.00000 0.00000 0.00000 0.00000 2.81669 R7 2.64040 0.00000 0.00000 0.00001 0.00001 2.64041 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.66166 0.00000 0.00000 -0.00001 -0.00001 2.66165 R12 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R13 4.21746 0.00000 0.00000 0.00037 0.00037 4.21783 R14 2.06535 0.00000 0.00000 0.00000 0.00000 2.06535 R15 2.81423 0.00000 0.00000 0.00000 0.00000 2.81423 R16 4.21760 0.00000 0.00000 -0.00018 -0.00018 4.21741 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66254 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66255 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.87800 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12109 0.00000 0.00000 0.00000 0.00000 2.12110 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09393 A2 2.09303 0.00000 0.00000 -0.00004 -0.00004 2.09299 A3 2.02907 0.00000 0.00000 0.00001 0.00001 2.02909 A4 2.09393 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09301 0.00000 0.00000 0.00003 0.00003 2.09304 A6 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02906 A7 2.06326 0.00000 0.00000 0.00001 0.00001 2.06327 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10012 A10 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20172 0.00000 0.00000 -0.00002 -0.00002 2.20170 A14 2.10328 0.00000 0.00000 0.00002 0.00002 2.10330 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86747 A16 1.82551 0.00000 0.00000 0.00007 0.00007 1.82557 A17 2.20168 0.00000 0.00000 0.00002 0.00002 2.20170 A18 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A19 2.10330 0.00000 0.00000 -0.00002 -0.00002 2.10328 A20 1.82557 0.00000 0.00000 -0.00010 -0.00010 1.82546 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35203 0.00000 0.00000 0.00000 0.00000 2.35204 A25 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A26 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87545 A29 1.92128 0.00000 0.00000 0.00002 0.00002 1.92130 A30 1.98198 0.00000 0.00000 0.00000 0.00000 1.98199 A31 1.85775 0.00000 0.00000 -0.00002 -0.00002 1.85773 A32 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A33 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A34 1.74438 -0.00001 0.00000 -0.00016 -0.00016 1.74421 A35 1.98200 0.00000 0.00000 0.00001 0.00001 1.98200 A36 1.87546 0.00000 0.00000 0.00001 0.00001 1.87547 A37 1.92132 0.00000 0.00000 -0.00002 -0.00002 1.92130 A38 1.90377 0.00000 0.00000 0.00001 0.00001 1.90378 A39 1.91888 0.00000 0.00000 -0.00001 -0.00001 1.91887 A40 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A41 1.74428 -0.00001 0.00000 0.00011 0.00011 1.74440 D1 2.95352 0.00000 0.00000 0.00002 0.00002 2.95354 D2 -0.01852 0.00000 0.00000 0.00003 0.00003 -0.01849 D3 -0.58780 0.00000 0.00000 -0.00004 -0.00004 -0.58783 D4 2.72335 0.00000 0.00000 -0.00003 -0.00003 2.72332 D5 -1.54489 0.00000 0.00000 0.00024 0.00024 -1.54465 D6 2.72205 0.00000 0.00000 0.00026 0.00026 2.72231 D7 0.56216 0.00000 0.00000 0.00023 0.00023 0.56239 D8 1.21133 0.00000 0.00000 0.00019 0.00019 1.21151 D9 -0.80492 0.00000 0.00000 0.00021 0.00021 -0.80471 D10 -2.96481 0.00000 0.00000 0.00018 0.00018 -2.96464 D11 -2.95356 0.00000 0.00000 -0.00001 -0.00001 -2.95358 D12 0.01845 0.00000 0.00000 -0.00001 -0.00001 0.01843 D13 0.58779 0.00000 0.00000 -0.00004 -0.00004 0.58774 D14 -2.72339 0.00000 0.00000 -0.00005 -0.00005 -2.72343 D15 -0.56228 0.00000 0.00000 0.00023 0.00023 -0.56204 D16 1.54477 0.00000 0.00000 0.00025 0.00025 1.54503 D17 -2.72221 0.00000 0.00000 0.00026 0.00026 -2.72195 D18 2.96472 0.00000 0.00000 0.00020 0.00020 2.96492 D19 -1.21142 0.00000 0.00000 0.00022 0.00022 -1.21119 D20 0.80479 0.00000 0.00000 0.00023 0.00023 0.80501 D21 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D22 2.97279 0.00000 0.00000 -0.00006 -0.00006 2.97272 D23 -2.97269 0.00000 0.00000 -0.00005 -0.00005 -2.97274 D24 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D25 -1.25807 0.00000 0.00000 -0.00027 -0.00027 -1.25834 D26 2.43701 0.00000 0.00000 -0.00027 -0.00027 2.43673 D27 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D28 -2.64826 0.00000 0.00000 -0.00003 -0.00003 -2.64829 D29 2.64823 0.00000 0.00000 -0.00002 -0.00002 2.64822 D30 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D31 -0.44398 0.00000 0.00000 -0.00003 -0.00003 -0.44401 D32 2.68740 0.00000 0.00000 -0.00001 -0.00001 2.68740 D33 -3.12568 0.00000 0.00000 -0.00003 -0.00003 -3.12571 D34 0.00570 0.00000 0.00000 0.00000 0.00000 0.00570 D35 -0.35155 0.00000 0.00000 0.00037 0.00037 -0.35118 D36 1.25833 0.00000 0.00000 -0.00024 -0.00024 1.25810 D37 -2.43677 0.00000 0.00000 -0.00023 -0.00023 -2.43700 D38 3.12575 0.00000 0.00000 0.00001 0.00001 3.12577 D39 -0.00570 0.00000 0.00000 0.00004 0.00004 -0.00566 D40 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D41 -2.68736 0.00000 0.00000 0.00002 0.00002 -2.68734 D42 0.35124 0.00000 0.00000 0.00036 0.00036 0.35159 D43 -0.00927 0.00000 0.00000 0.00002 0.00002 -0.00925 D44 3.12424 0.00000 0.00000 0.00004 0.00004 3.12429 D45 0.00927 0.00000 0.00000 -0.00004 -0.00004 0.00923 D46 -3.12430 0.00000 0.00000 -0.00002 -0.00002 -3.12432 D47 -0.58986 0.00000 0.00000 -0.00024 -0.00024 -0.59010 D48 -2.61725 0.00000 0.00000 -0.00022 -0.00022 -2.61747 D49 1.60628 0.00000 0.00000 -0.00021 -0.00021 1.60607 D50 0.00009 0.00000 0.00000 -0.00031 -0.00031 -0.00022 D51 -2.09095 0.00000 0.00000 -0.00033 -0.00033 -2.09128 D52 2.16134 0.00000 0.00000 -0.00033 -0.00033 2.16101 D53 2.09112 0.00000 0.00000 -0.00032 -0.00032 2.09079 D54 0.00008 0.00000 0.00000 -0.00035 -0.00035 -0.00026 D55 -2.03081 0.00000 0.00000 -0.00035 -0.00035 -2.03116 D56 -2.16111 0.00000 0.00000 -0.00034 -0.00034 -2.16146 D57 2.03104 0.00000 0.00000 -0.00037 -0.00037 2.03067 D58 0.00015 0.00000 0.00000 -0.00037 -0.00037 -0.00023 D59 0.59006 0.00000 0.00000 -0.00024 -0.00024 0.58983 D60 -1.60612 0.00000 0.00000 -0.00023 -0.00023 -1.60634 D61 2.61744 0.00000 0.00000 -0.00023 -0.00023 2.61721 Item Value Threshold Converged? Maximum Force 0.000010 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000627 0.000060 NO RMS Displacement 0.000163 0.000040 NO Predicted change in Energy=-1.351687D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815873 6.344558 -1.613920 2 6 0 -4.367863 4.040168 -0.289638 3 6 0 -5.370871 5.002325 -0.383540 4 6 0 -5.086754 6.188458 -1.065196 5 1 0 -3.612832 7.179681 -2.304248 6 1 0 -4.606899 3.029754 0.080683 7 1 0 -6.401963 4.771875 -0.075104 8 1 0 -5.891819 6.901605 -1.299030 9 6 0 -3.979032 4.768680 -3.085572 10 1 0 -3.003990 5.069468 -3.477120 11 6 0 -4.265538 3.573010 -2.398461 12 1 0 -3.552782 2.779214 -2.161038 13 6 0 -5.231795 5.185971 -3.774236 14 6 0 -5.695427 3.251144 -2.662314 15 8 0 -6.446955 2.346187 -2.336671 16 8 0 -5.543956 6.114533 -4.502325 17 8 0 -6.245928 4.250308 -3.489228 18 6 0 -2.632049 5.753566 -0.927649 19 1 0 -2.250900 6.517656 -0.193463 20 1 0 -1.804328 5.582056 -1.666100 21 6 0 -2.941708 4.460611 -0.184809 22 1 0 -2.709980 4.599627 0.908403 23 1 0 -2.269830 3.638956 -0.549943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714522 0.000000 3 C 2.394462 1.393050 0.000000 4 C 1.393056 2.394461 1.397243 0.000000 5 H 1.102365 3.805952 3.394216 2.165692 0.000000 6 H 3.805960 1.102367 2.165685 3.394217 4.888554 7 H 3.395460 2.172322 1.100631 2.171811 4.306491 8 H 2.172329 3.395458 2.171814 1.100631 2.506307 9 C 2.162353 2.915333 3.048406 2.706425 2.560760 10 H 2.399275 3.616580 3.895751 3.377487 2.489842 11 C 2.915335 2.162369 2.706401 3.048370 3.666466 12 H 3.616660 2.399270 3.377450 3.895752 4.403206 13 C 2.830922 3.768509 3.398512 2.892216 2.959186 14 C 3.768430 2.831003 2.892193 3.398394 4.460808 15 O 4.840654 3.373802 3.468104 4.269642 5.603210 16 O 3.373732 4.840756 4.269819 3.468192 3.113732 17 O 3.715889 3.716001 3.313088 3.313012 4.113223 18 C 1.490529 2.521080 2.891637 2.496723 2.211507 19 H 2.120566 3.260173 3.473698 2.985022 2.597797 20 H 2.151847 3.292989 3.834225 3.391626 2.496062 21 C 2.521067 1.490530 2.496754 2.891670 3.512231 22 H 3.260353 2.120583 2.985235 3.473979 4.218169 23 H 3.292807 2.151853 3.391596 3.834124 4.173484 6 7 8 9 10 6 H 0.000000 7 H 2.506294 0.000000 8 H 4.306491 2.508783 0.000000 9 C 3.666504 3.864391 3.376367 0.000000 10 H 4.403148 4.817519 4.054672 1.092928 0.000000 11 C 2.560822 3.376325 3.864335 1.408486 2.234815 12 H 2.489828 4.054584 4.817495 2.234822 2.697872 13 C 4.460960 3.901838 3.083128 1.489229 2.250547 14 C 2.959382 3.083095 3.901664 2.329822 3.348737 15 O 3.113948 3.316726 4.704966 3.538357 4.535515 16 O 5.603383 4.705230 3.316865 2.503497 2.931660 17 O 4.113446 3.457257 3.457129 2.360183 3.343850 18 C 3.512253 3.987832 3.475920 2.727818 2.665733 19 H 4.217979 4.504784 3.824394 3.796005 3.666988 20 H 4.173715 4.932130 4.310863 2.721364 2.231979 21 C 2.211493 3.475958 3.987868 3.096025 3.348716 22 H 2.597676 3.824616 4.505104 4.194152 4.420409 23 H 2.496139 4.310859 4.932020 3.259917 3.339719 11 12 13 14 15 11 C 0.000000 12 H 1.092934 0.000000 13 C 2.329818 3.348727 0.000000 14 C 1.489227 2.250538 2.279228 0.000000 15 O 2.503496 2.931655 3.406990 1.220568 0.000000 16 O 3.538352 4.535499 1.220568 3.406990 4.439132 17 O 2.360180 3.343837 1.408958 1.408959 2.234832 18 C 3.096191 3.348995 3.896652 4.319197 5.305571 19 H 4.194249 4.420656 4.845725 5.350709 6.292962 20 H 3.260395 3.340356 4.043346 4.643947 5.698640 21 C 2.727749 2.665706 4.319100 3.896641 4.624722 22 H 3.795926 3.666836 5.350744 4.845753 5.438150 23 H 2.721069 2.231759 4.643550 4.043170 4.723561 16 17 18 19 20 16 O 0.000000 17 O 2.234830 0.000000 18 C 4.624696 4.677777 0.000000 19 H 5.438109 5.653600 1.126116 0.000000 20 H 4.723614 4.982486 1.122429 1.800954 0.000000 21 C 5.305478 4.677743 1.522968 2.169959 2.178415 22 H 6.293040 5.653682 2.169963 2.259137 2.900593 23 H 5.698220 4.982219 2.178403 2.900750 2.288697 21 22 23 21 C 0.000000 22 H 1.126116 0.000000 23 H 1.122435 1.800943 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303399 1.357244 0.297006 2 6 0 1.303498 -1.357278 0.296857 3 6 0 0.846131 -0.698720 1.436026 4 6 0 0.846067 0.698524 1.436103 5 1 0 1.153241 2.444255 0.191801 6 1 0 1.153463 -2.444299 0.191560 7 1 0 0.349071 -1.254554 2.245574 8 1 0 0.348962 1.254228 2.245711 9 6 0 -0.277290 0.704246 -1.026167 10 1 0 0.142287 1.348936 -1.802582 11 6 0 -0.277311 -0.704240 -1.026179 12 1 0 0.142211 -1.348935 -1.802629 13 6 0 -1.466957 1.139622 -0.243261 14 6 0 -1.466966 -1.139605 -0.243254 15 8 0 -1.949485 -2.219555 0.057862 16 8 0 -1.949483 2.219577 0.057825 17 8 0 -2.154867 0.000014 0.218513 18 6 0 2.401729 0.761558 -0.515709 19 1 0 3.376267 1.129547 -0.087927 20 1 0 2.352650 1.144586 -1.569620 21 6 0 2.401680 -0.761410 -0.515927 22 1 0 3.376304 -1.129590 -0.088507 23 1 0 2.352337 -1.144111 -1.569951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577991 0.8581087 0.6509611 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 468.6232952425 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 0.000008 0.000010 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) = -0.515048011748E-01 A.U. after 9 cycles NFock= 8 Conv=0.94D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001479 -0.000002174 -0.000001668 2 6 0.000004409 -0.000003722 -0.000004572 3 6 -0.000002433 0.000008152 -0.000002934 4 6 -0.000003309 -0.000003754 0.000002451 5 1 0.000000285 0.000001571 0.000001486 6 1 -0.000000303 0.000000515 -0.000000037 7 1 -0.000000049 0.000000532 0.000000831 8 1 -0.000000497 -0.000000392 -0.000000320 9 6 -0.000000798 0.000008261 -0.000000112 10 1 0.000000833 -0.000000345 -0.000002202 11 6 0.000001289 -0.000009280 0.000007805 12 1 -0.000001884 0.000000885 -0.000002120 13 6 0.000002063 0.000000889 -0.000002821 14 6 -0.000000521 -0.000002060 -0.000000716 15 8 -0.000000576 -0.000000774 0.000000942 16 8 -0.000000023 0.000002403 0.000000076 17 8 -0.000003290 -0.000000983 -0.000001301 18 6 -0.000000631 -0.000001620 0.000000365 19 1 0.000001718 -0.000000119 -0.000000329 20 1 0.000001135 0.000000192 0.000001288 21 6 0.000005547 0.000000325 0.000001134 22 1 -0.000000034 0.000000657 -0.000000241 23 1 -0.000001453 0.000000840 0.000002993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009280 RMS 0.000002712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008051 RMS 0.000001532 Search for a saddle point. Step number 54 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27779 0.00126 0.00553 0.00848 0.00989 Eigenvalues --- 0.01151 0.01423 0.01641 0.01749 0.02281 Eigenvalues --- 0.02382 0.02517 0.03124 0.03564 0.03606 Eigenvalues --- 0.04390 0.04498 0.04755 0.04796 0.05592 Eigenvalues --- 0.06479 0.06685 0.07949 0.09107 0.09169 Eigenvalues --- 0.09787 0.09970 0.10790 0.11455 0.11619 Eigenvalues --- 0.12141 0.13551 0.15570 0.16410 0.17301 Eigenvalues --- 0.19496 0.21637 0.23521 0.26844 0.28597 Eigenvalues --- 0.30291 0.31975 0.33092 0.33682 0.35048 Eigenvalues --- 0.35794 0.36325 0.36928 0.39976 0.40662 Eigenvalues --- 0.40946 0.41504 0.41755 0.42843 0.46098 Eigenvalues --- 0.48959 0.49901 0.56289 0.59687 0.69318 Eigenvalues --- 0.96169 0.99178 1.06113 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R4 R1 1 0.26037 -0.25753 0.22427 -0.22224 -0.22064 R13 A20 A16 R7 D29 1 0.21091 0.19971 0.19693 0.19515 0.18651 RFO step: Lambda0=1.583682074D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00000 0.00000 -0.00001 -0.00001 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81669 0.00000 0.00000 0.00001 0.00001 2.81670 R4 2.63248 0.00001 0.00000 0.00001 0.00001 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81669 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.64041 -0.00001 0.00000 0.00000 0.00000 2.64040 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R11 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R12 2.81424 0.00000 0.00000 0.00000 0.00000 2.81423 R13 4.21783 0.00000 0.00000 -0.00021 -0.00021 4.21762 R14 2.06535 0.00000 0.00000 -0.00001 -0.00001 2.06534 R15 2.81423 0.00000 0.00000 0.00001 0.00001 2.81424 R16 4.21741 0.00000 0.00000 0.00034 0.00034 4.21775 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66255 0.00000 0.00000 0.00001 0.00001 2.66255 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R23 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A1 2.09393 0.00000 0.00000 -0.00001 -0.00001 2.09392 A2 2.09299 0.00000 0.00000 0.00003 0.00003 2.09302 A3 2.02909 0.00000 0.00000 -0.00001 -0.00001 2.02907 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09304 0.00000 0.00000 -0.00001 -0.00001 2.09303 A6 2.02906 0.00000 0.00000 0.00000 0.00000 2.02907 A7 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10012 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A14 2.10330 0.00000 0.00000 -0.00001 -0.00001 2.10330 A15 1.86747 0.00000 0.00000 0.00001 0.00001 1.86748 A16 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A17 2.20170 0.00000 0.00000 0.00000 0.00000 2.20171 A18 1.86748 0.00000 0.00000 -0.00001 -0.00001 1.86747 A19 2.10328 0.00000 0.00000 -0.00001 -0.00001 2.10328 A20 1.82546 0.00000 0.00000 0.00000 0.00000 1.82546 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35204 0.00000 0.00000 -0.00001 -0.00001 2.35203 A25 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A26 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87545 0.00000 0.00000 0.00002 0.00002 1.87547 A29 1.92130 0.00000 0.00000 0.00000 0.00000 1.92129 A30 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A31 1.85773 0.00000 0.00000 -0.00001 -0.00001 1.85772 A32 1.90377 0.00000 0.00000 0.00000 0.00000 1.90378 A33 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A34 1.74421 0.00000 0.00000 0.00008 0.00008 1.74430 A35 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A36 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A37 1.92130 0.00000 0.00000 0.00001 0.00001 1.92131 A38 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A39 1.91887 0.00000 0.00000 0.00002 0.00002 1.91889 A40 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A41 1.74440 0.00000 0.00000 -0.00009 -0.00009 1.74431 D1 2.95354 0.00000 0.00000 0.00001 0.00001 2.95355 D2 -0.01849 0.00000 0.00000 0.00001 0.00001 -0.01848 D3 -0.58783 0.00000 0.00000 0.00004 0.00004 -0.58779 D4 2.72332 0.00000 0.00000 0.00004 0.00004 2.72336 D5 -1.54465 0.00000 0.00000 -0.00015 -0.00015 -1.54480 D6 2.72231 0.00000 0.00000 -0.00014 -0.00014 2.72218 D7 0.56239 0.00000 0.00000 -0.00014 -0.00014 0.56225 D8 1.21151 0.00000 0.00000 -0.00012 -0.00012 1.21139 D9 -0.80471 0.00000 0.00000 -0.00011 -0.00011 -0.80482 D10 -2.96464 0.00000 0.00000 -0.00011 -0.00011 -2.96474 D11 -2.95358 0.00000 0.00000 -0.00001 -0.00001 -2.95359 D12 0.01843 0.00000 0.00000 -0.00001 -0.00001 0.01843 D13 0.58774 0.00000 0.00000 0.00002 0.00002 0.58777 D14 -2.72343 0.00000 0.00000 0.00003 0.00003 -2.72340 D15 -0.56204 0.00000 0.00000 -0.00012 -0.00012 -0.56216 D16 1.54503 0.00000 0.00000 -0.00014 -0.00014 1.54489 D17 -2.72195 0.00000 0.00000 -0.00014 -0.00014 -2.72210 D18 2.96492 0.00000 0.00000 -0.00009 -0.00009 2.96484 D19 -1.21119 0.00000 0.00000 -0.00010 -0.00010 -1.21129 D20 0.80501 0.00000 0.00000 -0.00011 -0.00011 0.80490 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D22 2.97272 0.00000 0.00000 0.00002 0.00002 2.97274 D23 -2.97274 0.00000 0.00000 0.00001 0.00001 -2.97273 D24 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 D25 -1.25834 0.00000 0.00000 0.00007 0.00007 -1.25827 D26 2.43673 0.00000 0.00000 0.00006 0.00006 2.43680 D27 -0.00005 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D28 -2.64829 0.00000 0.00000 0.00000 0.00000 -2.64829 D29 2.64822 0.00000 0.00000 -0.00002 -0.00002 2.64820 D30 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 D31 -0.44401 0.00000 0.00000 -0.00001 -0.00001 -0.44403 D32 2.68740 0.00000 0.00000 0.00000 0.00000 2.68740 D33 -3.12571 0.00000 0.00000 -0.00002 -0.00002 -3.12573 D34 0.00570 0.00000 0.00000 -0.00001 -0.00001 0.00570 D35 -0.35118 0.00000 0.00000 -0.00011 -0.00011 -0.35129 D36 1.25810 0.00000 0.00000 0.00008 0.00008 1.25817 D37 -2.43700 0.00000 0.00000 0.00005 0.00005 -2.43695 D38 3.12577 0.00000 0.00000 0.00001 0.00001 3.12578 D39 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D40 0.44409 0.00000 0.00000 0.00003 0.00003 0.44411 D41 -2.68734 0.00000 0.00000 0.00002 0.00002 -2.68732 D42 0.35159 0.00000 0.00000 -0.00012 -0.00012 0.35147 D43 -0.00925 0.00000 0.00000 0.00001 0.00001 -0.00924 D44 3.12429 0.00000 0.00000 0.00002 0.00002 3.12430 D45 0.00923 0.00000 0.00000 -0.00001 -0.00001 0.00923 D46 -3.12432 0.00000 0.00000 -0.00001 -0.00001 -3.12433 D47 -0.59010 0.00000 0.00000 0.00007 0.00007 -0.59003 D48 -2.61747 0.00000 0.00000 0.00006 0.00006 -2.61741 D49 1.60607 0.00000 0.00000 0.00007 0.00007 1.60613 D50 -0.00022 0.00000 0.00000 0.00017 0.00017 -0.00005 D51 -2.09128 0.00000 0.00000 0.00019 0.00019 -2.09109 D52 2.16101 0.00000 0.00000 0.00019 0.00019 2.16119 D53 2.09079 0.00000 0.00000 0.00019 0.00019 2.09098 D54 -0.00026 0.00000 0.00000 0.00021 0.00021 -0.00005 D55 -2.03116 0.00000 0.00000 0.00021 0.00021 -2.03096 D56 -2.16146 0.00000 0.00000 0.00017 0.00017 -2.16128 D57 2.03067 0.00000 0.00000 0.00020 0.00020 2.03087 D58 -0.00023 0.00000 0.00000 0.00019 0.00019 -0.00003 D59 0.58983 0.00000 0.00000 0.00009 0.00009 0.58991 D60 -1.60634 0.00000 0.00000 0.00008 0.00008 -1.60627 D61 2.61721 0.00000 0.00000 0.00007 0.00007 2.61728 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000350 0.000060 NO RMS Displacement 0.000065 0.000040 NO Predicted change in Energy=-9.771650D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815870 6.344575 -1.613882 2 6 0 -4.367857 4.040163 -0.289648 3 6 0 -5.370873 5.002316 -0.383545 4 6 0 -5.086750 6.188464 -1.065169 5 1 0 -3.612826 7.179723 -2.304179 6 1 0 -4.606890 3.029743 0.080656 7 1 0 -6.401968 4.771855 -0.075129 8 1 0 -5.891814 6.901618 -1.298987 9 6 0 -3.979053 4.768693 -3.085587 10 1 0 -3.004017 5.069505 -3.477134 11 6 0 -4.265535 3.573009 -2.398483 12 1 0 -3.552772 2.779217 -2.161082 13 6 0 -5.231818 5.185974 -3.774249 14 6 0 -5.695422 3.251123 -2.662347 15 8 0 -6.446935 2.346152 -2.336703 16 8 0 -5.543991 6.114548 -4.502319 17 8 0 -6.245939 4.250285 -3.489259 18 6 0 -2.632028 5.753536 -0.927676 19 1 0 -2.250752 6.517628 -0.193557 20 1 0 -1.804379 5.581940 -1.666189 21 6 0 -2.941712 4.460635 -0.184757 22 1 0 -2.710077 4.599751 0.908464 23 1 0 -2.269795 3.638960 -0.549758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714517 0.000000 3 C 2.394457 1.393054 0.000000 4 C 1.393051 2.394460 1.397241 0.000000 5 H 1.102366 3.805949 3.394211 2.165685 0.000000 6 H 3.805954 1.102366 2.165687 3.394216 4.888552 7 H 3.395455 2.172326 1.100631 2.171810 4.306484 8 H 2.172326 3.395459 2.171811 1.100631 2.506300 9 C 2.162395 2.915339 3.048406 2.706442 2.560818 10 H 2.399295 3.616583 3.895743 3.377487 2.489878 11 C 2.915369 2.162380 2.706411 3.048396 3.666512 12 H 3.616688 2.399294 3.377469 3.895776 4.403242 13 C 2.830981 3.768522 3.398520 2.892255 2.959269 14 C 3.768481 2.831027 2.892222 3.398445 4.460874 15 O 4.840699 3.373822 3.468132 4.269691 5.603271 16 O 3.373779 4.840761 4.269816 3.468217 3.113810 17 O 3.715956 3.716027 3.313117 3.313075 4.113308 18 C 1.490532 2.521077 2.891658 2.496743 2.211501 19 H 2.120580 3.260245 3.473819 2.985120 2.597757 20 H 2.151847 3.292926 3.834191 3.391615 2.496082 21 C 2.521067 1.490532 2.496750 2.891661 3.512234 22 H 3.260279 2.120576 2.985160 3.473875 4.218091 23 H 3.292881 2.151856 3.391615 3.834169 4.173576 6 7 8 9 10 6 H 0.000000 7 H 2.506298 0.000000 8 H 4.306491 2.508780 0.000000 9 C 3.666501 3.864374 3.376384 0.000000 10 H 4.403148 4.817500 4.054668 1.092928 0.000000 11 C 2.560819 3.376322 3.864364 1.408490 2.234820 12 H 2.489843 4.054593 4.817522 2.234824 2.697878 13 C 4.460960 3.901825 3.083172 1.489227 2.250542 14 C 2.959388 3.083104 3.901722 2.329823 3.348740 15 O 3.113951 3.316742 4.705027 3.538357 4.535518 16 O 5.603378 4.705206 3.316895 2.503495 2.931652 17 O 4.113453 3.457262 3.457204 2.360184 3.343849 18 C 3.512245 3.987855 3.475942 2.727815 2.665710 19 H 4.218047 4.504924 3.824495 3.796003 3.666926 20 H 4.173637 4.932092 4.310860 2.721262 2.231870 21 C 2.211496 3.475953 3.987858 3.096093 3.348784 22 H 2.597709 3.824543 4.504984 4.194197 4.420468 23 H 2.496114 4.310868 4.932069 3.260106 3.339921 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 C 2.329826 3.348729 0.000000 14 C 1.489232 2.250536 2.279234 0.000000 15 O 2.503497 2.931649 3.406998 1.220568 0.000000 16 O 3.538361 4.535502 1.220568 3.406998 4.439145 17 O 2.360189 3.343837 1.408963 1.408963 2.234839 18 C 3.096178 3.348975 3.896667 4.319206 5.305576 19 H 4.194261 4.420647 4.845762 5.350769 6.293031 20 H 3.260268 3.340217 4.043271 4.643841 5.698529 21 C 2.727814 2.665787 4.319161 3.896702 4.624770 22 H 3.795990 3.666959 5.350760 4.845799 5.438191 23 H 2.721234 2.231939 4.643724 4.043312 4.723666 16 17 18 19 20 16 O 0.000000 17 O 2.234838 0.000000 18 C 4.624709 4.677801 0.000000 19 H 5.438136 5.653672 1.126116 0.000000 20 H 4.723558 4.982403 1.122430 1.800946 0.000000 21 C 5.305528 4.677808 1.522967 2.169959 2.178415 22 H 6.293032 5.653707 2.169959 2.259133 2.900659 23 H 5.698389 4.982379 2.178410 2.900685 2.288712 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122430 1.800939 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303443 1.357244 0.297004 2 6 0 1.303499 -1.357273 0.296861 3 6 0 0.846137 -0.698703 1.436029 4 6 0 0.846106 0.698539 1.436101 5 1 0 1.153316 2.444261 0.191807 6 1 0 1.153449 -2.444291 0.191570 7 1 0 0.349061 -1.254524 2.245577 8 1 0 0.349019 1.254256 2.245714 9 6 0 -0.277310 0.704245 -1.026161 10 1 0 0.142267 1.348941 -1.802572 11 6 0 -0.277326 -0.704244 -1.026178 12 1 0 0.142180 -1.348937 -1.802634 13 6 0 -1.466975 1.139627 -0.243257 14 6 0 -1.466990 -1.139607 -0.243254 15 8 0 -1.949502 -2.219560 0.057864 16 8 0 -1.949487 2.219585 0.057838 17 8 0 -2.154894 0.000015 0.218510 18 6 0 2.401720 0.761539 -0.515775 19 1 0 3.376293 1.129594 -0.088131 20 1 0 2.352520 1.144493 -1.569709 21 6 0 2.401723 -0.761427 -0.515887 22 1 0 3.376322 -1.129540 -0.088348 23 1 0 2.352489 -1.144219 -1.569877 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577952 0.8580943 0.6509523 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 468.6218517357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 -0.000002 0.000001 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) = -0.515048021424E-01 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001717 -0.000000041 -0.000000257 2 6 0.000000437 0.000000296 -0.000001297 3 6 0.000000761 -0.000001177 -0.000000692 4 6 -0.000000612 -0.000000243 0.000000275 5 1 0.000000154 0.000000445 0.000000470 6 1 -0.000000160 0.000000206 -0.000000264 7 1 0.000000138 0.000000212 0.000000550 8 1 -0.000000146 -0.000000363 -0.000000527 9 6 -0.000000466 0.000000146 0.000000832 10 1 0.000000052 -0.000000044 -0.000001095 11 6 -0.000001509 0.000000011 -0.000000571 12 1 -0.000000145 0.000001162 0.000000745 13 6 -0.000000831 -0.000000886 0.000000093 14 6 -0.000000124 0.000001541 -0.000000184 15 8 0.000000160 0.000000885 -0.000000462 16 8 -0.000000233 -0.000000288 0.000001120 17 8 0.000001641 -0.000001388 0.000000303 18 6 -0.000002223 -0.000001204 -0.000001444 19 1 0.000000230 0.000000137 -0.000000231 20 1 0.000000903 0.000000307 0.000001428 21 6 0.000000596 0.000000451 0.000001130 22 1 0.000000091 0.000000268 -0.000000207 23 1 -0.000000430 -0.000000434 0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002223 RMS 0.000000771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004271 RMS 0.000000806 Search for a saddle point. Step number 55 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27673 0.00093 0.00577 0.00843 0.00988 Eigenvalues --- 0.01093 0.01396 0.01664 0.01744 0.02117 Eigenvalues --- 0.02361 0.02510 0.03032 0.03534 0.03596 Eigenvalues --- 0.04382 0.04492 0.04742 0.04770 0.05524 Eigenvalues --- 0.06477 0.06655 0.07942 0.09130 0.09153 Eigenvalues --- 0.09796 0.09971 0.10788 0.11463 0.11618 Eigenvalues --- 0.12142 0.13529 0.15579 0.16412 0.17294 Eigenvalues --- 0.19495 0.21615 0.23442 0.26825 0.28503 Eigenvalues --- 0.30322 0.31976 0.33086 0.33730 0.35047 Eigenvalues --- 0.35788 0.36325 0.36911 0.39991 0.40669 Eigenvalues --- 0.40946 0.41500 0.41752 0.42838 0.45983 Eigenvalues --- 0.48881 0.49887 0.56284 0.59636 0.69326 Eigenvalues --- 0.96146 0.99178 1.05379 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R4 R1 1 0.26066 -0.25818 0.22554 -0.22195 -0.22139 A16 A20 R13 R7 D29 1 0.20144 0.20104 0.19847 0.19517 0.18555 RFO step: Lambda0=2.215105877D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003141 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 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06533 R11 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R12 2.81423 0.00000 0.00000 0.00000 0.00000 2.81423 R13 4.21762 0.00000 0.00000 0.00000 0.00000 4.21762 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R16 4.21775 0.00000 0.00000 0.00003 0.00003 4.21778 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66255 0.00000 0.00000 -0.00001 -0.00001 2.66255 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A3 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A6 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06326 0.00000 0.00000 0.00000 0.00000 2.06327 A11 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A14 2.10330 0.00000 0.00000 0.00000 0.00000 2.10329 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 1.82557 0.00000 0.00000 -0.00003 -0.00003 1.82554 A17 2.20171 0.00000 0.00000 0.00000 0.00000 2.20171 A18 1.86747 0.00000 0.00000 0.00000 0.00000 1.86747 A19 2.10328 0.00000 0.00000 0.00001 0.00001 2.10328 A20 1.82546 0.00000 0.00000 0.00003 0.00003 1.82549 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A25 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A26 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A29 1.92129 0.00000 0.00000 0.00000 0.00000 1.92129 A30 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A31 1.85772 0.00000 0.00000 0.00000 0.00000 1.85772 A32 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A33 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A34 1.74430 0.00000 0.00000 0.00002 0.00002 1.74432 A35 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A36 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A37 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A38 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A39 1.91889 0.00000 0.00000 0.00000 0.00000 1.91889 A40 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A41 1.74431 0.00000 0.00000 -0.00003 -0.00003 1.74428 D1 2.95355 0.00000 0.00000 0.00001 0.00001 2.95356 D2 -0.01848 0.00000 0.00000 0.00002 0.00002 -0.01847 D3 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58779 D4 2.72336 0.00000 0.00000 0.00001 0.00001 2.72337 D5 -1.54480 0.00000 0.00000 -0.00004 -0.00004 -1.54484 D6 2.72218 0.00000 0.00000 -0.00004 -0.00004 2.72213 D7 0.56225 0.00000 0.00000 -0.00004 -0.00004 0.56221 D8 1.21139 0.00000 0.00000 -0.00005 -0.00005 1.21134 D9 -0.80482 0.00000 0.00000 -0.00005 -0.00005 -0.80486 D10 -2.96474 0.00000 0.00000 -0.00005 -0.00005 -2.96479 D11 -2.95359 0.00000 0.00000 0.00000 0.00000 -2.95359 D12 0.01843 0.00000 0.00000 0.00000 0.00000 0.01843 D13 0.58777 0.00000 0.00000 0.00001 0.00001 0.58777 D14 -2.72340 0.00000 0.00000 0.00001 0.00001 -2.72340 D15 -0.56216 0.00000 0.00000 -0.00004 -0.00004 -0.56220 D16 1.54489 0.00000 0.00000 -0.00004 -0.00004 1.54485 D17 -2.72210 0.00000 0.00000 -0.00004 -0.00004 -2.72214 D18 2.96484 0.00000 0.00000 -0.00004 -0.00004 2.96480 D19 -1.21129 0.00000 0.00000 -0.00004 -0.00004 -1.21133 D20 0.80490 0.00000 0.00000 -0.00004 -0.00004 0.80487 D21 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D22 2.97274 0.00000 0.00000 0.00001 0.00001 2.97275 D23 -2.97273 0.00000 0.00000 0.00001 0.00001 -2.97271 D24 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D25 -1.25827 0.00000 0.00000 0.00003 0.00003 -1.25825 D26 2.43680 0.00000 0.00000 0.00005 0.00005 2.43684 D27 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D28 -2.64829 0.00000 0.00000 0.00002 0.00002 -2.64827 D29 2.64820 0.00000 0.00000 0.00003 0.00003 2.64822 D30 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D31 -0.44403 0.00000 0.00000 -0.00002 -0.00002 -0.44405 D32 2.68740 0.00000 0.00000 -0.00003 -0.00003 2.68737 D33 -3.12573 0.00000 0.00000 -0.00001 -0.00001 -3.12574 D34 0.00570 0.00000 0.00000 -0.00001 -0.00001 0.00568 D35 -0.35129 0.00000 0.00000 -0.00005 -0.00005 -0.35134 D36 1.25817 0.00000 0.00000 0.00003 0.00003 1.25820 D37 -2.43695 0.00000 0.00000 0.00005 0.00005 -2.43690 D38 3.12578 0.00000 0.00000 -0.00001 -0.00001 3.12577 D39 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D40 0.44411 0.00000 0.00000 -0.00002 -0.00002 0.44409 D41 -2.68732 0.00000 0.00000 -0.00002 -0.00002 -2.68734 D42 0.35147 0.00000 0.00000 -0.00005 -0.00005 0.35141 D43 -0.00924 0.00000 0.00000 0.00001 0.00001 -0.00923 D44 3.12430 0.00000 0.00000 0.00001 0.00001 3.12431 D45 0.00923 0.00000 0.00000 0.00000 0.00000 0.00922 D46 -3.12433 0.00000 0.00000 0.00000 0.00000 -3.12433 D47 -0.59003 0.00000 0.00000 0.00004 0.00004 -0.58999 D48 -2.61741 0.00000 0.00000 0.00004 0.00004 -2.61736 D49 1.60613 0.00000 0.00000 0.00004 0.00004 1.60618 D50 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D51 -2.09109 0.00000 0.00000 0.00006 0.00006 -2.09103 D52 2.16119 0.00000 0.00000 0.00006 0.00006 2.16125 D53 2.09098 0.00000 0.00000 0.00006 0.00006 2.09104 D54 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D55 -2.03096 0.00000 0.00000 0.00006 0.00006 -2.03090 D56 -2.16128 0.00000 0.00000 0.00006 0.00006 -2.16123 D57 2.03087 0.00000 0.00000 0.00006 0.00006 2.03093 D58 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00002 D59 0.58991 0.00000 0.00000 0.00004 0.00004 0.58995 D60 -1.60627 0.00000 0.00000 0.00004 0.00004 -1.60623 D61 2.61728 0.00000 0.00000 0.00004 0.00004 2.61732 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000125 0.000060 NO RMS Displacement 0.000031 0.000040 YES Predicted change in Energy=-1.439160D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815855 6.344573 -1.613882 2 6 0 -4.367866 4.040159 -0.289656 3 6 0 -5.370877 5.002316 -0.383561 4 6 0 -5.086739 6.188466 -1.065175 5 1 0 -3.612803 7.179732 -2.304164 6 1 0 -4.606906 3.029736 0.080637 7 1 0 -6.401978 4.771857 -0.075161 8 1 0 -5.891797 6.901627 -1.298995 9 6 0 -3.979060 4.768714 -3.085595 10 1 0 -3.004037 5.069532 -3.477168 11 6 0 -4.265519 3.573025 -2.398493 12 1 0 -3.552738 2.779249 -2.161086 13 6 0 -5.231845 5.185980 -3.774233 14 6 0 -5.695400 3.251115 -2.662343 15 8 0 -6.446896 2.346130 -2.336702 16 8 0 -5.544049 6.114556 -4.502286 17 8 0 -6.245942 4.250269 -3.489241 18 6 0 -2.632020 5.753514 -0.927684 19 1 0 -2.250710 6.517609 -0.193587 20 1 0 -1.804389 5.581882 -1.666208 21 6 0 -2.941726 4.460635 -0.184735 22 1 0 -2.710127 4.599784 0.908489 23 1 0 -2.269793 3.638951 -0.549692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714519 0.000000 3 C 2.394460 1.393053 0.000000 4 C 1.393052 2.394459 1.397242 0.000000 5 H 1.102366 3.805954 3.394213 2.165685 0.000000 6 H 3.805956 1.102366 2.165687 3.394216 4.888556 7 H 3.395457 2.172326 1.100631 2.171810 4.306485 8 H 2.172326 3.395458 2.171811 1.100631 2.506296 9 C 2.162385 2.915346 3.048395 2.706427 2.560818 10 H 2.399294 3.616610 3.895748 3.377480 2.489875 11 C 2.915355 2.162379 2.706408 3.048389 3.666507 12 H 3.616656 2.399287 3.377463 3.895760 4.403218 13 C 2.830986 3.768507 3.398487 2.892236 2.959298 14 C 3.768481 2.831004 2.892208 3.398448 4.460890 15 O 4.840702 3.373796 3.468126 4.269703 5.603290 16 O 3.373788 4.840742 4.269773 3.468189 3.113849 17 O 3.715966 3.716001 3.313089 3.313074 4.113342 18 C 1.490531 2.521076 2.891662 2.496744 2.211499 19 H 2.120579 3.260266 3.473852 2.985140 2.597737 20 H 2.151844 3.292904 3.834178 3.391609 2.496092 21 C 2.521068 1.490531 2.496743 2.891653 3.512238 22 H 3.260257 2.120573 2.985132 3.473837 4.218068 23 H 3.292901 2.151859 3.391620 3.834180 4.173605 6 7 8 9 10 6 H 0.000000 7 H 2.506300 0.000000 8 H 4.306492 2.508779 0.000000 9 C 3.666505 3.864357 3.376362 0.000000 10 H 4.403173 4.817495 4.054648 1.092928 0.000000 11 C 2.560819 3.376319 3.864359 1.408489 2.234818 12 H 2.489847 4.054595 4.817510 2.234824 2.697877 13 C 4.460937 3.901774 3.083145 1.489228 2.250542 14 C 2.959352 3.083086 3.901734 2.329822 3.348734 15 O 3.113906 3.316736 4.705053 3.538357 4.535512 16 O 5.603350 4.705137 3.316848 2.503496 2.931656 17 O 4.113413 3.457216 3.457209 2.360184 3.343844 18 C 3.512243 3.987860 3.475943 2.727807 2.665726 19 H 4.218070 4.504963 3.824514 3.795990 3.666924 20 H 4.173610 4.932078 4.310856 2.721232 2.231868 21 C 2.211497 3.475947 3.987849 3.096121 3.348843 22 H 2.597722 3.824518 4.504941 4.194215 4.420524 23 H 2.496108 4.310871 4.932081 3.260179 3.340029 11 12 13 14 15 11 C 0.000000 12 H 1.092931 0.000000 13 C 2.329823 3.348731 0.000000 14 C 1.489230 2.250537 2.279230 0.000000 15 O 2.503497 2.931653 3.406992 1.220568 0.000000 16 O 3.538357 4.535506 1.220568 3.406992 4.439135 17 O 2.360184 3.343837 1.408960 1.408959 2.234832 18 C 3.096148 3.348919 3.896668 4.319183 5.305552 19 H 4.194239 4.420596 4.845763 5.350760 6.293025 20 H 3.260201 3.340117 4.043261 4.643784 5.698467 21 C 2.727820 2.665775 4.319174 3.896691 4.624750 22 H 3.795999 3.666965 5.350754 4.845782 5.438167 23 H 2.721274 2.231955 4.643782 4.043327 4.723662 16 17 18 19 20 16 O 0.000000 17 O 2.234833 0.000000 18 C 4.624722 4.677794 0.000000 19 H 5.438145 5.653675 1.126116 0.000000 20 H 4.723574 4.982373 1.122430 1.800945 0.000000 21 C 5.305543 4.677805 1.522967 2.169960 2.178415 22 H 6.293023 5.653687 2.169960 2.259135 2.900680 23 H 5.698454 4.982411 2.178409 2.900664 2.288709 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122431 1.800941 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303449 1.357254 0.296972 2 6 0 1.303485 -1.357265 0.296891 3 6 0 0.846115 -0.698667 1.436039 4 6 0 0.846102 0.698575 1.436082 5 1 0 1.153342 2.444273 0.191761 6 1 0 1.153422 -2.444284 0.191617 7 1 0 0.349022 -1.254465 2.245592 8 1 0 0.349016 1.254315 2.245679 9 6 0 -0.277312 0.704251 -1.026165 10 1 0 0.142244 1.348947 -1.802587 11 6 0 -0.277315 -0.704238 -1.026179 12 1 0 0.142214 -1.348930 -1.802623 13 6 0 -1.466979 1.139617 -0.243254 14 6 0 -1.466975 -1.139613 -0.243260 15 8 0 -1.949483 -2.219568 0.057855 16 8 0 -1.949501 2.219568 0.057851 17 8 0 -2.154890 -0.000001 0.218503 18 6 0 2.401714 0.761521 -0.515800 19 1 0 3.376292 1.129604 -0.088192 20 1 0 2.352491 1.144427 -1.569749 21 6 0 2.401731 -0.761446 -0.515843 22 1 0 3.376317 -1.129531 -0.088249 23 1 0 2.352542 -1.144283 -1.569821 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577994 0.8580976 0.6509543 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 468.6222969033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000001 -0.000001 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) = -0.515048023042E-01 A.U. after 7 cycles NFock= 6 Conv=0.78D-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 0.000000255 -0.000000297 -0.000000261 2 6 0.000000867 -0.000000536 -0.000001402 3 6 -0.000000243 0.000000993 -0.000001313 4 6 -0.000001126 -0.000000808 0.000000518 5 1 0.000000153 0.000000199 0.000000212 6 1 -0.000000167 0.000000289 -0.000000260 7 1 0.000000103 0.000000283 0.000000623 8 1 -0.000000144 -0.000000226 -0.000000270 9 6 -0.000000669 0.000001464 0.000000312 10 1 0.000000401 0.000000344 -0.000001076 11 6 0.000000273 -0.000002262 0.000002127 12 1 -0.000000398 0.000001145 -0.000000105 13 6 0.000000774 -0.000000017 -0.000000858 14 6 0.000000072 -0.000000769 0.000000507 15 8 -0.000000340 -0.000000798 0.000000600 16 8 -0.000000127 0.000001346 0.000000073 17 8 -0.000001252 0.000000111 -0.000001077 18 6 -0.000001489 -0.000000935 -0.000000532 19 1 0.000000275 -0.000000014 0.000000004 20 1 0.000001316 0.000000179 0.000001187 21 6 0.000002263 0.000000127 0.000000628 22 1 0.000000339 0.000000209 -0.000000222 23 1 -0.000001137 -0.000000028 0.000000588 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002263 RMS 0.000000819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002874 RMS 0.000000646 Search for a saddle point. Step number 56 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27763 0.00071 0.00538 0.00801 0.00961 Eigenvalues --- 0.01062 0.01373 0.01586 0.01766 0.01993 Eigenvalues --- 0.02345 0.02505 0.03018 0.03529 0.03601 Eigenvalues --- 0.04385 0.04480 0.04730 0.04778 0.05482 Eigenvalues --- 0.06475 0.06641 0.07938 0.09130 0.09161 Eigenvalues --- 0.09807 0.09972 0.10782 0.11466 0.11617 Eigenvalues --- 0.12144 0.13509 0.15591 0.16419 0.17291 Eigenvalues --- 0.19507 0.21606 0.23396 0.26773 0.28408 Eigenvalues --- 0.30376 0.31995 0.33084 0.33774 0.35046 Eigenvalues --- 0.35784 0.36325 0.36894 0.40006 0.40674 Eigenvalues --- 0.40945 0.41459 0.41781 0.42832 0.45887 Eigenvalues --- 0.48819 0.49890 0.56278 0.59606 0.69334 Eigenvalues --- 0.96132 0.99183 1.04780 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26399 -0.25894 0.22831 -0.22276 -0.22177 A16 A20 R7 D25 D29 1 0.20866 0.19970 0.19540 0.18518 0.18144 RFO step: Lambda0=3.073530319D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003803 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 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06533 0.00000 0.00000 0.00000 0.00000 2.06534 R11 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R12 2.81423 0.00000 0.00000 0.00000 0.00000 2.81424 R13 4.21762 0.00000 0.00000 0.00004 0.00004 4.21766 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R16 4.21778 0.00000 0.00000 0.00005 0.00005 4.21784 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66255 0.00000 0.00000 0.00001 0.00001 2.66256 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 R23 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09302 0.00000 0.00000 0.00001 0.00001 2.09303 A3 2.02907 0.00000 0.00000 -0.00001 -0.00001 2.02907 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A6 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A11 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A14 2.10329 0.00000 0.00000 -0.00001 -0.00001 2.10328 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 1.82554 0.00000 0.00000 -0.00003 -0.00003 1.82550 A17 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A18 1.86747 0.00000 0.00000 0.00000 0.00000 1.86748 A19 2.10328 0.00000 0.00000 0.00001 0.00001 2.10329 A20 1.82549 0.00000 0.00000 0.00003 0.00003 1.82553 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A25 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A26 2.02839 0.00000 0.00000 0.00001 0.00001 2.02840 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87547 0.00000 0.00000 0.00000 0.00000 1.87547 A29 1.92129 0.00000 0.00000 0.00001 0.00001 1.92130 A30 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A31 1.85772 0.00000 0.00000 -0.00001 -0.00001 1.85771 A32 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A33 1.91890 0.00000 0.00000 0.00000 0.00000 1.91889 A34 1.74432 0.00000 0.00000 0.00001 0.00001 1.74432 A35 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A36 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A37 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A38 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A39 1.91889 0.00000 0.00000 0.00001 0.00001 1.91890 A40 1.85771 0.00000 0.00000 0.00000 0.00000 1.85770 A41 1.74428 0.00000 0.00000 -0.00003 -0.00003 1.74426 D1 2.95356 0.00000 0.00000 0.00002 0.00002 2.95358 D2 -0.01847 0.00000 0.00000 0.00002 0.00002 -0.01845 D3 -0.58779 0.00000 0.00000 0.00001 0.00001 -0.58778 D4 2.72337 0.00000 0.00000 0.00001 0.00001 2.72338 D5 -1.54484 0.00000 0.00000 -0.00005 -0.00005 -1.54489 D6 2.72213 0.00000 0.00000 -0.00004 -0.00004 2.72209 D7 0.56221 0.00000 0.00000 -0.00004 -0.00004 0.56217 D8 1.21134 0.00000 0.00000 -0.00005 -0.00005 1.21129 D9 -0.80486 0.00000 0.00000 -0.00005 -0.00005 -0.80491 D10 -2.96479 0.00000 0.00000 -0.00005 -0.00005 -2.96484 D11 -2.95359 0.00000 0.00000 0.00001 0.00001 -2.95358 D12 0.01843 0.00000 0.00000 0.00001 0.00001 0.01844 D13 0.58777 0.00000 0.00000 0.00001 0.00001 0.58778 D14 -2.72340 0.00000 0.00000 0.00001 0.00001 -2.72339 D15 -0.56220 0.00000 0.00000 -0.00004 -0.00004 -0.56224 D16 1.54485 0.00000 0.00000 -0.00005 -0.00005 1.54480 D17 -2.72214 0.00000 0.00000 -0.00005 -0.00005 -2.72219 D18 2.96480 0.00000 0.00000 -0.00004 -0.00004 2.96476 D19 -1.21133 0.00000 0.00000 -0.00005 -0.00005 -1.21138 D20 0.80487 0.00000 0.00000 -0.00005 -0.00005 0.80481 D21 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D22 2.97275 0.00000 0.00000 0.00001 0.00001 2.97275 D23 -2.97271 0.00000 0.00000 0.00000 0.00000 -2.97271 D24 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D25 -1.25825 0.00000 0.00000 0.00004 0.00004 -1.25821 D26 2.43684 0.00000 0.00000 0.00006 0.00006 2.43690 D27 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D28 -2.64827 0.00000 0.00000 0.00003 0.00003 -2.64824 D29 2.64822 0.00000 0.00000 0.00002 0.00002 2.64825 D30 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D31 -0.44405 0.00000 0.00000 -0.00004 -0.00004 -0.44409 D32 2.68737 0.00000 0.00000 -0.00003 -0.00003 2.68734 D33 -3.12574 0.00000 0.00000 -0.00003 -0.00003 -3.12577 D34 0.00568 0.00000 0.00000 -0.00002 -0.00002 0.00567 D35 -0.35134 0.00000 0.00000 -0.00008 -0.00008 -0.35142 D36 1.25820 0.00000 0.00000 0.00005 0.00005 1.25825 D37 -2.43690 0.00000 0.00000 0.00006 0.00006 -2.43684 D38 3.12577 0.00000 0.00000 0.00000 0.00000 3.12578 D39 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D40 0.44409 0.00000 0.00000 -0.00001 -0.00001 0.44409 D41 -2.68734 0.00000 0.00000 -0.00001 -0.00001 -2.68735 D42 0.35141 0.00000 0.00000 -0.00009 -0.00009 0.35133 D43 -0.00923 0.00000 0.00000 0.00001 0.00001 -0.00922 D44 3.12431 0.00000 0.00000 0.00003 0.00003 3.12434 D45 0.00922 0.00000 0.00000 -0.00001 -0.00001 0.00921 D46 -3.12433 0.00000 0.00000 -0.00001 -0.00001 -3.12434 D47 -0.58999 0.00000 0.00000 0.00005 0.00005 -0.58994 D48 -2.61736 0.00000 0.00000 0.00005 0.00005 -2.61731 D49 1.60618 0.00000 0.00000 0.00006 0.00006 1.60623 D50 0.00000 0.00000 0.00000 0.00005 0.00005 0.00005 D51 -2.09103 0.00000 0.00000 0.00006 0.00006 -2.09097 D52 2.16125 0.00000 0.00000 0.00006 0.00006 2.16131 D53 2.09104 0.00000 0.00000 0.00006 0.00006 2.09110 D54 0.00001 0.00000 0.00000 0.00006 0.00006 0.00007 D55 -2.03090 0.00000 0.00000 0.00006 0.00006 -2.03083 D56 -2.16123 0.00000 0.00000 0.00005 0.00005 -2.16118 D57 2.03093 0.00000 0.00000 0.00005 0.00005 2.03098 D58 0.00002 0.00000 0.00000 0.00005 0.00005 0.00008 D59 0.58995 0.00000 0.00000 0.00006 0.00006 0.59001 D60 -1.60623 0.00000 0.00000 0.00006 0.00006 -1.60617 D61 2.61732 0.00000 0.00000 0.00006 0.00006 2.61738 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000156 0.000060 NO RMS Displacement 0.000038 0.000040 YES Predicted change in Energy=-1.288539D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815837 6.344573 -1.613877 2 6 0 -4.367877 4.040163 -0.289658 3 6 0 -5.370882 5.002326 -0.383574 4 6 0 -5.086726 6.188476 -1.065180 5 1 0 -3.612770 7.179743 -2.304141 6 1 0 -4.606929 3.029738 0.080619 7 1 0 -6.401987 4.771874 -0.075186 8 1 0 -5.891777 6.901645 -1.299005 9 6 0 -3.979078 4.768735 -3.085610 10 1 0 -3.004070 5.069570 -3.477211 11 6 0 -4.265502 3.573035 -2.398511 12 1 0 -3.552696 2.779283 -2.161105 13 6 0 -5.231882 5.185983 -3.774225 14 6 0 -5.695378 3.251088 -2.662350 15 8 0 -6.446845 2.346082 -2.336702 16 8 0 -5.544118 6.114574 -4.502248 17 8 0 -6.245954 4.250238 -3.489241 18 6 0 -2.632008 5.753490 -0.927688 19 1 0 -2.250658 6.517587 -0.193613 20 1 0 -1.804389 5.581817 -1.666217 21 6 0 -2.941738 4.460635 -0.184708 22 1 0 -2.710173 4.599822 0.908519 23 1 0 -2.269798 3.638934 -0.549609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714518 0.000000 3 C 2.394460 1.393053 0.000000 4 C 1.393052 2.394458 1.397242 0.000000 5 H 1.102366 3.805955 3.394213 2.165683 0.000000 6 H 3.805952 1.102366 2.165687 3.394214 4.888556 7 H 3.395456 2.172327 1.100631 2.171810 4.306484 8 H 2.172325 3.395457 2.171810 1.100631 2.506293 9 C 2.162385 2.915361 3.048390 2.706415 2.560827 10 H 2.399294 3.616648 3.895755 3.377470 2.489867 11 C 2.915351 2.162395 2.706420 3.048396 3.666512 12 H 3.616627 2.399303 3.377474 3.895754 4.403194 13 C 2.831010 3.768504 3.398466 2.892229 2.959350 14 C 3.768503 2.831001 2.892223 3.398479 4.460930 15 O 4.840724 3.373783 3.468146 4.269741 5.603331 16 O 3.373802 4.840727 4.269728 3.468155 3.113898 17 O 3.716005 3.715997 3.313088 3.313102 4.113407 18 C 1.490532 2.521073 2.891667 2.496750 2.211497 19 H 2.120582 3.260287 3.473888 2.985168 2.597716 20 H 2.151851 3.292883 3.834169 3.391610 2.496109 21 C 2.521070 1.490532 2.496742 2.891651 3.512240 22 H 3.260235 2.120573 2.985111 3.473805 4.218040 23 H 3.292929 2.151859 3.391626 3.834197 4.173642 6 7 8 9 10 6 H 0.000000 7 H 2.506302 0.000000 8 H 4.306491 2.508779 0.000000 9 C 3.666513 3.864343 3.376340 0.000000 10 H 4.403207 4.817493 4.054618 1.092929 0.000000 11 C 2.560826 3.376333 3.864366 1.408489 2.234820 12 H 2.489872 4.054619 4.817507 2.234822 2.697877 13 C 4.460918 3.901734 3.083127 1.489230 2.250537 14 C 2.959324 3.083100 3.901775 2.329825 3.348733 15 O 3.113859 3.316766 4.705111 3.538359 4.535510 16 O 5.603321 4.705067 3.316792 2.503496 2.931650 17 O 4.113384 3.457199 3.457243 2.360187 3.343839 18 C 3.512238 3.987866 3.475950 2.727814 2.665754 19 H 4.218093 4.505005 3.824544 3.795993 3.666933 20 H 4.173580 4.932068 4.310862 2.721222 2.231890 21 C 2.211499 3.475945 3.987846 3.096164 3.348920 22 H 2.597742 3.824497 4.504904 4.194248 4.420596 23 H 2.496095 4.310872 4.932099 3.260274 3.340169 11 12 13 14 15 11 C 0.000000 12 H 1.092929 0.000000 13 C 2.329825 3.348735 0.000000 14 C 1.489230 2.250540 2.279235 0.000000 15 O 2.503496 2.931654 3.407000 1.220569 0.000000 16 O 3.538360 4.535512 1.220569 3.407000 4.439149 17 O 2.360188 3.343844 1.408963 1.408965 2.234842 18 C 3.096128 3.348864 3.896689 4.319178 5.305538 19 H 4.194229 4.420548 4.845787 5.350773 6.293033 20 H 3.260143 3.340013 4.043278 4.643745 5.698415 21 C 2.727839 2.665775 4.319204 3.896697 4.624737 22 H 3.796023 3.666987 5.350766 4.845786 5.438154 23 H 2.721326 2.231982 4.643862 4.043352 4.723652 16 17 18 19 20 16 O 0.000000 17 O 2.234838 0.000000 18 C 4.624743 4.677812 0.000000 19 H 5.438164 5.653708 1.126116 0.000000 20 H 4.723608 4.982370 1.122430 1.800940 0.000000 21 C 5.305567 4.677825 1.522966 2.169959 2.178412 22 H 6.293021 5.653693 2.169957 2.259132 2.900694 23 H 5.698536 4.982463 2.178413 2.900645 2.288714 21 22 23 21 C 0.000000 22 H 1.126118 0.000000 23 H 1.122429 1.800937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303470 1.357263 0.296925 2 6 0 1.303473 -1.357255 0.296938 3 6 0 0.846103 -0.698613 1.436060 4 6 0 0.846111 0.698629 1.436056 5 1 0 1.153392 2.444283 0.191687 6 1 0 1.153388 -2.444272 0.191693 7 1 0 0.348997 -1.254376 2.245628 8 1 0 0.349030 1.254403 2.245633 9 6 0 -0.277323 0.704250 -1.026169 10 1 0 0.142209 1.348950 -1.802602 11 6 0 -0.277315 -0.704239 -1.026177 12 1 0 0.142234 -1.348927 -1.802612 13 6 0 -1.466991 1.139612 -0.243254 14 6 0 -1.466976 -1.139624 -0.243264 15 8 0 -1.949469 -2.219585 0.057853 16 8 0 -1.949503 2.219564 0.057867 17 8 0 -2.154904 -0.000011 0.218495 18 6 0 2.401717 0.761486 -0.515841 19 1 0 3.376306 1.129599 -0.088281 20 1 0 2.352474 1.144329 -1.569812 21 6 0 2.401742 -0.761479 -0.515799 22 1 0 3.376316 -1.129533 -0.088151 23 1 0 2.352592 -1.144384 -1.569752 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577969 0.8580949 0.6509516 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 468.6218515973 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 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) = -0.515048023547E-01 A.U. after 8 cycles NFock= 7 Conv=0.82D-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 0.000001029 0.000000395 0.000000415 2 6 0.000000585 0.000000185 -0.000000658 3 6 0.000000503 -0.000000971 -0.000000700 4 6 -0.000000263 0.000000050 0.000000063 5 1 0.000000057 -0.000000207 -0.000000285 6 1 -0.000000120 0.000000132 -0.000000102 7 1 0.000000085 0.000000150 0.000000387 8 1 -0.000000049 -0.000000138 -0.000000214 9 6 -0.000000579 -0.000000831 -0.000000549 10 1 0.000000223 0.000000383 0.000000182 11 6 -0.000001002 0.000000491 -0.000000108 12 1 -0.000000138 0.000000515 0.000000584 13 6 -0.000001194 -0.000000406 0.000000516 14 6 -0.000000356 0.000001977 -0.000000835 15 8 0.000000423 0.000001570 -0.000000924 16 8 -0.000000043 -0.000001241 0.000000916 17 8 0.000002094 -0.000001690 0.000001285 18 6 -0.000000826 -0.000000661 -0.000000879 19 1 -0.000000303 -0.000000002 0.000000108 20 1 0.000000378 0.000000421 0.000000450 21 6 0.000000057 0.000000063 0.000000983 22 1 0.000000052 0.000000057 -0.000000113 23 1 -0.000000612 -0.000000243 -0.000000522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002094 RMS 0.000000696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003715 RMS 0.000000676 Search for a saddle point. Step number 57 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.27880 0.00058 0.00496 0.00771 0.00939 Eigenvalues --- 0.01067 0.01359 0.01510 0.01778 0.01956 Eigenvalues --- 0.02348 0.02500 0.03034 0.03529 0.03620 Eigenvalues --- 0.04393 0.04469 0.04719 0.04772 0.05481 Eigenvalues --- 0.06473 0.06621 0.07934 0.09124 0.09188 Eigenvalues --- 0.09819 0.09973 0.10783 0.11471 0.11615 Eigenvalues --- 0.12146 0.13502 0.15601 0.16433 0.17295 Eigenvalues --- 0.19508 0.21583 0.23329 0.26715 0.28317 Eigenvalues --- 0.30429 0.32020 0.33100 0.33799 0.35045 Eigenvalues --- 0.35780 0.36326 0.36886 0.40019 0.40679 Eigenvalues --- 0.40942 0.41400 0.41809 0.42838 0.45813 Eigenvalues --- 0.48771 0.49892 0.56281 0.59586 0.69345 Eigenvalues --- 0.96119 0.99184 1.04247 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26614 -0.25962 0.23585 -0.22395 -0.22184 A16 A20 R7 D25 D29 1 0.21324 0.20157 0.19568 0.18827 0.18034 RFO step: Lambda0=8.302858401D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002559 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 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R12 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R13 4.21766 0.00000 0.00000 0.00007 0.00007 4.21773 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R16 4.21784 0.00000 0.00000 -0.00006 -0.00006 4.21778 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66256 0.00000 0.00000 -0.00001 -0.00001 2.66255 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12108 0.00000 0.00000 0.00000 0.00000 2.12109 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09303 0.00000 0.00000 -0.00001 -0.00001 2.09302 A3 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A6 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06327 0.00000 0.00000 0.00000 0.00000 2.06327 A11 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A14 2.10328 0.00000 0.00000 0.00000 0.00000 2.10329 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 1.82550 0.00000 0.00000 0.00001 0.00001 1.82552 A17 2.20170 0.00000 0.00000 0.00000 0.00000 2.20171 A18 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A19 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A20 1.82553 0.00000 0.00000 -0.00001 -0.00001 1.82551 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A25 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A26 2.02840 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87547 0.00000 0.00000 -0.00001 -0.00001 1.87546 A29 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A30 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A33 1.91889 0.00000 0.00000 0.00000 0.00000 1.91890 A34 1.74432 0.00000 0.00000 -0.00003 -0.00003 1.74429 A35 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A36 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A37 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A38 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A39 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A40 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A41 1.74426 0.00000 0.00000 0.00003 0.00003 1.74428 D1 2.95358 0.00000 0.00000 0.00000 0.00000 2.95358 D2 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D3 -0.58778 0.00000 0.00000 -0.00001 -0.00001 -0.58778 D4 2.72338 0.00000 0.00000 -0.00001 -0.00001 2.72338 D5 -1.54489 0.00000 0.00000 0.00005 0.00005 -1.54484 D6 2.72209 0.00000 0.00000 0.00005 0.00005 2.72214 D7 0.56217 0.00000 0.00000 0.00004 0.00004 0.56221 D8 1.21129 0.00000 0.00000 0.00004 0.00004 1.21134 D9 -0.80491 0.00000 0.00000 0.00004 0.00004 -0.80487 D10 -2.96484 0.00000 0.00000 0.00004 0.00004 -2.96480 D11 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95358 D12 0.01844 0.00000 0.00000 0.00000 0.00000 0.01844 D13 0.58778 0.00000 0.00000 -0.00001 -0.00001 0.58777 D14 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D15 -0.56224 0.00000 0.00000 0.00004 0.00004 -0.56220 D16 1.54480 0.00000 0.00000 0.00005 0.00005 1.54485 D17 -2.72219 0.00000 0.00000 0.00004 0.00004 -2.72214 D18 2.96476 0.00000 0.00000 0.00003 0.00003 2.96479 D19 -1.21138 0.00000 0.00000 0.00004 0.00004 -1.21134 D20 0.80481 0.00000 0.00000 0.00004 0.00004 0.80485 D21 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D22 2.97275 0.00000 0.00000 -0.00001 -0.00001 2.97274 D23 -2.97271 0.00000 0.00000 -0.00001 -0.00001 -2.97272 D24 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D25 -1.25821 0.00000 0.00000 -0.00003 -0.00003 -1.25824 D26 2.43690 0.00000 0.00000 -0.00004 -0.00004 2.43686 D27 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D28 -2.64824 0.00000 0.00000 -0.00001 -0.00001 -2.64824 D29 2.64825 0.00000 0.00000 0.00000 0.00000 2.64824 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D32 2.68734 0.00000 0.00000 0.00000 0.00000 2.68735 D33 -3.12577 0.00000 0.00000 0.00000 0.00000 -3.12577 D34 0.00567 0.00000 0.00000 0.00000 0.00000 0.00567 D35 -0.35142 0.00000 0.00000 0.00005 0.00005 -0.35137 D36 1.25825 0.00000 0.00000 -0.00003 -0.00003 1.25822 D37 -2.43684 0.00000 0.00000 -0.00003 -0.00003 -2.43687 D38 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D39 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D40 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D41 -2.68735 0.00000 0.00000 0.00001 0.00001 -2.68735 D42 0.35133 0.00000 0.00000 0.00005 0.00005 0.35138 D43 -0.00922 0.00000 0.00000 0.00000 0.00000 -0.00921 D44 3.12434 0.00000 0.00000 0.00000 0.00000 3.12434 D45 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D46 -3.12434 0.00000 0.00000 0.00000 0.00000 -3.12434 D47 -0.58994 0.00000 0.00000 -0.00004 -0.00004 -0.58997 D48 -2.61731 0.00000 0.00000 -0.00003 -0.00003 -2.61735 D49 1.60623 0.00000 0.00000 -0.00003 -0.00003 1.60620 D50 0.00005 0.00000 0.00000 -0.00006 -0.00006 0.00000 D51 -2.09097 0.00000 0.00000 -0.00006 -0.00006 -2.09103 D52 2.16131 0.00000 0.00000 -0.00006 -0.00006 2.16125 D53 2.09110 0.00000 0.00000 -0.00006 -0.00006 2.09103 D54 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D55 -2.03083 0.00000 0.00000 -0.00007 -0.00007 -2.03090 D56 -2.16118 0.00000 0.00000 -0.00006 -0.00006 -2.16124 D57 2.03098 0.00000 0.00000 -0.00007 -0.00007 2.03091 D58 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 D59 0.59001 0.00000 0.00000 -0.00004 -0.00004 0.58997 D60 -1.60617 0.00000 0.00000 -0.00004 -0.00004 -1.60621 D61 2.61738 0.00000 0.00000 -0.00003 -0.00003 2.61734 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000113 0.000060 NO RMS Displacement 0.000026 0.000040 YES Predicted change in Energy=-9.179294D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815841 6.344570 -1.613885 2 6 0 -4.367870 4.040165 -0.289654 3 6 0 -5.370877 5.002325 -0.383570 4 6 0 -5.086730 6.188471 -1.065188 5 1 0 -3.612777 7.179733 -2.304160 6 1 0 -4.606919 3.029742 0.080633 7 1 0 -6.401979 4.771875 -0.075170 8 1 0 -5.891785 6.901631 -1.299022 9 6 0 -3.979072 4.768721 -3.085604 10 1 0 -3.004058 5.069546 -3.477198 11 6 0 -4.265513 3.573027 -2.398503 12 1 0 -3.552720 2.779264 -2.161094 13 6 0 -5.231869 5.185981 -3.774226 14 6 0 -5.695391 3.251098 -2.662347 15 8 0 -6.446874 2.346104 -2.336700 16 8 0 -5.544094 6.114572 -4.502251 17 8 0 -6.245950 4.250248 -3.489244 18 6 0 -2.632014 5.753507 -0.927677 19 1 0 -2.250709 6.517605 -0.193579 20 1 0 -1.804368 5.581870 -1.666183 21 6 0 -2.941729 4.460632 -0.184726 22 1 0 -2.710133 4.599786 0.908499 23 1 0 -2.269801 3.638940 -0.549669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714518 0.000000 3 C 2.394459 1.393052 0.000000 4 C 1.393052 2.394458 1.397242 0.000000 5 H 1.102366 3.805954 3.394214 2.165684 0.000000 6 H 3.805953 1.102366 2.165686 3.394214 4.888556 7 H 3.395457 2.172326 1.100631 2.171810 4.306486 8 H 2.172326 3.395457 2.171811 1.100631 2.506296 9 C 2.162384 2.915355 3.048390 2.706414 2.560822 10 H 2.399294 3.616634 3.895752 3.377470 2.489869 11 C 2.915354 2.162392 2.706414 3.048389 3.666510 12 H 3.616639 2.399297 3.377467 3.895752 4.403204 13 C 2.830996 3.768505 3.398470 2.892220 2.959324 14 C 3.768495 2.831009 2.892218 3.398462 4.460914 15 O 4.840716 3.373795 3.468140 4.269721 5.603315 16 O 3.373783 4.840727 4.269734 3.468146 3.113865 17 O 3.715991 3.716005 3.313093 3.313087 4.113382 18 C 1.490532 2.521074 2.891660 2.496745 2.211498 19 H 2.120577 3.260262 3.473848 2.985138 2.597729 20 H 2.151853 3.292906 3.834183 3.391616 2.496102 21 C 2.521070 1.490531 2.496744 2.891655 3.512238 22 H 3.260259 2.120575 2.985137 3.473842 4.218065 23 H 3.292907 2.151856 3.391619 3.834183 4.173613 6 7 8 9 10 6 H 0.000000 7 H 2.506300 0.000000 8 H 4.306489 2.508779 0.000000 9 C 3.666510 3.864350 3.376337 0.000000 10 H 4.403194 4.817496 4.054621 1.092929 0.000000 11 C 2.560826 3.376329 3.864353 1.408489 2.234820 12 H 2.489862 4.054609 4.817499 2.234823 2.697879 13 C 4.460926 3.901750 3.083112 1.489230 2.250538 14 C 2.959342 3.083101 3.901745 2.329824 3.348733 15 O 3.113887 3.316760 4.705074 3.538358 4.535510 16 O 5.603329 4.705087 3.316779 2.503497 2.931654 17 O 4.113402 3.457216 3.457215 2.360186 3.343839 18 C 3.512240 3.987858 3.475945 2.727823 2.665760 19 H 4.218068 4.504957 3.824515 3.796004 3.666956 20 H 4.173609 4.932083 4.310865 2.721269 2.231929 21 C 2.211497 3.475947 3.987852 3.096142 3.348885 22 H 2.597729 3.824520 4.504948 4.194235 4.420566 23 H 2.496102 4.310868 4.932084 3.260212 3.340089 11 12 13 14 15 11 C 0.000000 12 H 1.092930 0.000000 13 C 2.329824 3.348734 0.000000 14 C 1.489229 2.250538 2.279232 0.000000 15 O 2.503497 2.931654 3.406996 1.220568 0.000000 16 O 3.538358 4.535512 1.220568 3.406996 4.439142 17 O 2.360186 3.343840 1.408961 1.408962 2.234836 18 C 3.096150 3.348901 3.896687 4.319191 5.305554 19 H 4.194242 4.420581 4.845778 5.350768 6.293027 20 H 3.260212 3.340100 4.043307 4.643803 5.698477 21 C 2.727830 2.665772 4.319188 3.896696 4.624745 22 H 3.796012 3.666967 5.350765 4.845789 5.438164 23 H 2.721286 2.231952 4.643807 4.043328 4.723647 16 17 18 19 20 16 O 0.000000 17 O 2.234836 0.000000 18 C 4.624733 4.677815 0.000000 19 H 5.438149 5.653695 1.126117 0.000000 20 H 4.723621 4.982411 1.122430 1.800940 0.000000 21 C 5.305548 4.677818 1.522966 2.169959 2.178412 22 H 6.293022 5.653700 2.169958 2.259131 2.900670 23 H 5.698478 4.982425 2.178413 2.900669 2.288714 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122430 1.800936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303463 1.357257 0.296937 2 6 0 1.303476 -1.357262 0.296925 3 6 0 0.846104 -0.698631 1.436052 4 6 0 0.846101 0.698611 1.436059 5 1 0 1.153377 2.444276 0.191703 6 1 0 1.153397 -2.444280 0.191673 7 1 0 0.349006 -1.254405 2.245619 8 1 0 0.349008 1.254374 2.245636 9 6 0 -0.277316 0.704245 -1.026172 10 1 0 0.142227 1.348939 -1.802604 11 6 0 -0.277319 -0.704244 -1.026176 12 1 0 0.142221 -1.348940 -1.802610 13 6 0 -1.466980 1.139617 -0.243258 14 6 0 -1.466982 -1.139615 -0.243261 15 8 0 -1.949487 -2.219570 0.057861 16 8 0 -1.949484 2.219572 0.057863 17 8 0 -2.154903 0.000001 0.218490 18 6 0 2.401728 0.761491 -0.515813 19 1 0 3.376306 1.129576 -0.088203 20 1 0 2.352531 1.144369 -1.569773 21 6 0 2.401733 -0.761475 -0.515819 22 1 0 3.376315 -1.129555 -0.088212 23 1 0 2.352548 -1.144345 -1.569783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577995 0.8580960 0.6509525 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 468.6220601958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000001 0.000002 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) = -0.515048024605E-01 A.U. after 6 cycles NFock= 5 Conv=0.61D-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 0.000000407 0.000000257 0.000000207 2 6 0.000000309 -0.000000093 -0.000000791 3 6 0.000000146 -0.000000172 -0.000000510 4 6 -0.000000360 -0.000000194 0.000000084 5 1 0.000000066 -0.000000126 -0.000000149 6 1 -0.000000109 0.000000132 -0.000000059 7 1 0.000000059 0.000000104 0.000000248 8 1 -0.000000049 -0.000000096 -0.000000114 9 6 -0.000000456 -0.000000064 -0.000000326 10 1 0.000000365 0.000000392 0.000000087 11 6 -0.000000274 -0.000000347 0.000000533 12 1 -0.000000114 0.000000549 0.000000297 13 6 -0.000000224 -0.000000099 0.000000120 14 6 -0.000000032 0.000000432 -0.000000178 15 8 0.000000032 0.000000202 -0.000000082 16 8 -0.000000025 -0.000000104 0.000000147 17 8 0.000000327 -0.000000342 0.000000192 18 6 -0.000000585 -0.000000511 -0.000000432 19 1 -0.000000034 -0.000000079 0.000000090 20 1 0.000000264 0.000000209 0.000000050 21 6 0.000000959 -0.000000178 0.000000918 22 1 -0.000000147 0.000000198 -0.000000087 23 1 -0.000000525 -0.000000069 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000959 RMS 0.000000317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001801 RMS 0.000000334 Search for a saddle point. Step number 58 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 24 25 26 27 29 31 32 33 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.28290 0.00086 0.00433 0.00783 0.00946 Eigenvalues --- 0.01082 0.01366 0.01489 0.01770 0.01951 Eigenvalues --- 0.02343 0.02497 0.03043 0.03528 0.03657 Eigenvalues --- 0.04391 0.04472 0.04737 0.04788 0.05492 Eigenvalues --- 0.06472 0.06619 0.07932 0.09109 0.09231 Eigenvalues --- 0.09833 0.09978 0.10781 0.11473 0.11616 Eigenvalues --- 0.12148 0.13494 0.15615 0.16439 0.17307 Eigenvalues --- 0.19530 0.21591 0.23370 0.26682 0.28277 Eigenvalues --- 0.30499 0.32037 0.33099 0.33841 0.35044 Eigenvalues --- 0.35779 0.36327 0.36874 0.40029 0.40683 Eigenvalues --- 0.40940 0.41379 0.41861 0.42833 0.45783 Eigenvalues --- 0.48764 0.49892 0.56292 0.59577 0.69352 Eigenvalues --- 0.96111 0.99187 1.03809 Eigenvectors required to have negative eigenvalues: A41 R11 A34 R1 R4 1 0.26621 -0.26015 0.24417 -0.22479 -0.22163 A16 A20 R7 D25 D29 1 0.21259 0.20009 0.19617 0.18598 0.17860 RFO step: Lambda0=7.375711153D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000750 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 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81670 0.00000 0.00000 0.00000 0.00000 2.81669 R7 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R12 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R13 4.21773 0.00000 0.00000 0.00003 0.00003 4.21776 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.81424 0.00000 0.00000 0.00000 0.00000 2.81423 R16 4.21778 0.00000 0.00000 -0.00002 -0.00002 4.21776 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A3 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A6 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A14 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 1.82552 0.00000 0.00000 0.00000 0.00000 1.82551 A17 2.20171 0.00000 0.00000 0.00000 0.00000 2.20171 A18 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A19 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A20 1.82551 0.00000 0.00000 0.00001 0.00001 1.82552 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A25 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A26 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A29 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A30 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.90378 0.00000 0.00000 0.00000 0.00000 1.90378 A33 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A34 1.74429 0.00000 0.00000 -0.00001 -0.00001 1.74429 A35 1.98200 0.00000 0.00000 0.00000 0.00000 1.98200 A36 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A37 1.92131 0.00000 0.00000 0.00000 0.00000 1.92131 A38 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A39 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A40 1.85770 0.00000 0.00000 0.00000 0.00000 1.85770 A41 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 D1 2.95358 0.00000 0.00000 0.00000 0.00000 2.95358 D2 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D3 -0.58778 0.00000 0.00000 0.00000 0.00000 -0.58778 D4 2.72338 0.00000 0.00000 0.00000 0.00000 2.72338 D5 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D6 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D7 0.56221 0.00000 0.00000 0.00000 0.00000 0.56221 D8 1.21134 0.00000 0.00000 0.00000 0.00000 1.21134 D9 -0.80487 0.00000 0.00000 0.00000 0.00000 -0.80486 D10 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D11 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D12 0.01844 0.00000 0.00000 0.00000 0.00000 0.01845 D13 0.58777 0.00000 0.00000 0.00000 0.00000 0.58778 D14 -2.72339 0.00000 0.00000 0.00000 0.00000 -2.72339 D15 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D16 1.54485 0.00000 0.00000 0.00000 0.00000 1.54484 D17 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D18 2.96479 0.00000 0.00000 0.00000 0.00000 2.96479 D19 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21135 D20 0.80485 0.00000 0.00000 0.00000 0.00000 0.80485 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.97274 0.00000 0.00000 0.00000 0.00000 2.97274 D23 -2.97272 0.00000 0.00000 0.00000 0.00000 -2.97273 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D25 -1.25824 0.00000 0.00000 0.00001 0.00001 -1.25823 D26 2.43686 0.00000 0.00000 0.00001 0.00001 2.43687 D27 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D28 -2.64824 0.00000 0.00000 0.00000 0.00000 -2.64824 D29 2.64824 0.00000 0.00000 0.00001 0.00001 2.64825 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D32 2.68735 0.00000 0.00000 0.00000 0.00000 2.68734 D33 -3.12577 0.00000 0.00000 -0.00001 -0.00001 -3.12577 D34 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D35 -0.35137 0.00000 0.00000 -0.00001 -0.00001 -0.35138 D36 1.25822 0.00000 0.00000 0.00001 0.00001 1.25823 D37 -2.43687 0.00000 0.00000 0.00001 0.00001 -2.43686 D38 3.12578 0.00000 0.00000 0.00000 0.00000 3.12577 D39 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D40 0.44409 0.00000 0.00000 0.00000 0.00000 0.44408 D41 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D42 0.35138 0.00000 0.00000 -0.00001 -0.00001 0.35137 D43 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D44 3.12434 0.00000 0.00000 0.00001 0.00001 3.12435 D45 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D46 -3.12434 0.00000 0.00000 0.00000 0.00000 -3.12435 D47 -0.58997 0.00000 0.00000 0.00001 0.00001 -0.58997 D48 -2.61735 0.00000 0.00000 0.00001 0.00001 -2.61734 D49 1.60620 0.00000 0.00000 0.00001 0.00001 1.60621 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D52 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D53 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.03090 0.00000 0.00000 0.00000 0.00000 -2.03090 D56 -2.16124 0.00000 0.00000 0.00000 0.00000 -2.16124 D57 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D58 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D59 0.58997 0.00000 0.00000 0.00000 0.00000 0.58998 D60 -1.60621 0.00000 0.00000 0.00001 0.00001 -1.60620 D61 2.61734 0.00000 0.00000 0.00001 0.00001 2.61735 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000007 0.000040 YES Predicted change in Energy=-1.495166D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,21) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1006 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R12 R(9,13) 1.4892 -DE/DX = 0.0 ! ! R13 R(10,20) 2.2319 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R15 R(11,14) 1.4892 -DE/DX = 0.0 ! ! R16 R(12,23) 2.232 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2206 -DE/DX = 0.0 ! ! R18 R(13,17) 1.409 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2206 -DE/DX = 0.0 ! ! R20 R(14,17) 1.409 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R23 R(18,21) 1.523 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1224 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9726 -DE/DX = 0.0 ! ! A2 A(4,1,18) 119.9214 -DE/DX = 0.0 ! ! A3 A(5,1,18) 116.2572 -DE/DX = 0.0 ! ! A4 A(3,2,6) 119.9729 -DE/DX = 0.0 ! ! A5 A(3,2,21) 119.9214 -DE/DX = 0.0 ! ! A6 A(6,2,21) 116.2572 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7315 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.3283 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.7315 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.3283 -DE/DX = 0.0 ! ! A13 A(10,9,11) 126.1482 -DE/DX = 0.0 ! ! A14 A(10,9,13) 120.5095 -DE/DX = 0.0 ! ! A15 A(11,9,13) 106.9985 -DE/DX = 0.0 ! ! A16 A(9,10,20) 104.5944 -DE/DX = 0.0 ! ! A17 A(9,11,12) 126.1485 -DE/DX = 0.0 ! ! A18 A(9,11,14) 106.9985 -DE/DX = 0.0 ! ! A19 A(12,11,14) 120.5094 -DE/DX = 0.0 ! ! A20 A(11,12,23) 104.5941 -DE/DX = 0.0 ! ! A21 A(9,13,16) 134.7615 -DE/DX = 0.0 ! ! A22 A(9,13,17) 109.0179 -DE/DX = 0.0 ! ! A23 A(16,13,17) 116.2183 -DE/DX = 0.0 ! ! A24 A(11,14,15) 134.7616 -DE/DX = 0.0 ! ! A25 A(11,14,17) 109.0179 -DE/DX = 0.0 ! ! A26 A(15,14,17) 116.2183 -DE/DX = 0.0 ! ! A27 A(13,17,14) 107.9643 -DE/DX = 0.0 ! ! A28 A(1,18,19) 107.4561 -DE/DX = 0.0 ! ! A29 A(1,18,20) 110.0825 -DE/DX = 0.0 ! ! A30 A(1,18,21) 113.5597 -DE/DX = 0.0 ! ! A31 A(19,18,20) 106.4388 -DE/DX = 0.0 ! ! A32 A(19,18,21) 109.0784 -DE/DX = 0.0 ! ! A33 A(20,18,21) 109.9446 -DE/DX = 0.0 ! ! A34 A(10,20,18) 99.9406 -DE/DX = 0.0 ! ! A35 A(2,21,18) 113.56 -DE/DX = 0.0 ! ! A36 A(2,21,22) 107.456 -DE/DX = 0.0 ! ! A37 A(2,21,23) 110.0828 -DE/DX = 0.0 ! ! A38 A(18,21,22) 109.0782 -DE/DX = 0.0 ! ! A39 A(18,21,23) 109.9446 -DE/DX = 0.0 ! ! A40 A(22,21,23) 106.4385 -DE/DX = 0.0 ! ! A41 A(12,23,21) 99.9399 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 169.2275 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.057 -DE/DX = 0.0 ! ! D3 D(18,1,4,3) -33.6774 -DE/DX = 0.0 ! ! D4 D(18,1,4,8) 156.0381 -DE/DX = 0.0 ! ! D5 D(4,1,18,19) -88.513 -DE/DX = 0.0 ! ! D6 D(4,1,18,20) 155.9671 -DE/DX = 0.0 ! ! D7 D(4,1,18,21) 32.2121 -DE/DX = 0.0 ! ! D8 D(5,1,18,19) 69.4044 -DE/DX = 0.0 ! ! D9 D(5,1,18,20) -46.1155 -DE/DX = 0.0 ! ! D10 D(5,1,18,21) -169.8705 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -169.2274 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 1.0568 -DE/DX = 0.0 ! ! D13 D(21,2,3,4) 33.6769 -DE/DX = 0.0 ! ! D14 D(21,2,3,7) -156.0389 -DE/DX = 0.0 ! ! D15 D(3,2,21,18) -32.2119 -DE/DX = 0.0 ! ! D16 D(3,2,21,22) 88.5132 -DE/DX = 0.0 ! ! D17 D(3,2,21,23) -155.9674 -DE/DX = 0.0 ! ! D18 D(6,2,21,18) 169.8701 -DE/DX = 0.0 ! ! D19 D(6,2,21,22) -69.4048 -DE/DX = 0.0 ! ! D20 D(6,2,21,23) 46.1146 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 0.0003 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 170.3254 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -170.3245 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0006 -DE/DX = 0.0 ! ! D25 D(11,9,10,20) -72.0917 -DE/DX = 0.0 ! ! D26 D(13,9,10,20) 139.6219 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 0.0001 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) -151.7332 -DE/DX = 0.0 ! ! D29 D(13,9,11,12) 151.7331 -DE/DX = 0.0 ! ! D30 D(13,9,11,14) -0.0002 -DE/DX = 0.0 ! ! D31 D(10,9,13,16) -25.4444 -DE/DX = 0.0 ! ! D32 D(10,9,13,17) 153.9736 -DE/DX = 0.0 ! ! D33 D(11,9,13,16) -179.0934 -DE/DX = 0.0 ! ! D34 D(11,9,13,17) 0.3247 -DE/DX = 0.0 ! ! D35 D(9,10,20,18) -20.1319 -DE/DX = 0.0 ! ! D36 D(9,11,12,23) 72.0908 -DE/DX = 0.0 ! ! D37 D(14,11,12,23) -139.6225 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 179.0937 -DE/DX = 0.0 ! ! D39 D(9,11,14,17) -0.3243 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 25.4444 -DE/DX = 0.0 ! ! D41 D(12,11,14,17) -153.9736 -DE/DX = 0.0 ! ! D42 D(11,12,23,21) 20.1326 -DE/DX = 0.0 ! ! D43 D(9,13,17,14) -0.5278 -DE/DX = 0.0 ! ! D44 D(16,13,17,14) 179.0116 -DE/DX = 0.0 ! ! D45 D(11,14,17,13) 0.5276 -DE/DX = 0.0 ! ! D46 D(15,14,17,13) -179.0118 -DE/DX = 0.0 ! ! D47 D(1,18,20,10) -33.8029 -DE/DX = 0.0 ! ! D48 D(19,18,20,10) -149.9629 -DE/DX = 0.0 ! ! D49 D(21,18,20,10) 92.0285 -DE/DX = 0.0 ! ! D50 D(1,18,21,2) -0.0001 -DE/DX = 0.0 ! ! D51 D(1,18,21,22) -119.8074 -DE/DX = 0.0 ! ! D52 D(1,18,21,23) 123.8306 -DE/DX = 0.0 ! ! D53 D(19,18,21,2) 119.8074 -DE/DX = 0.0 ! ! D54 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D55 D(19,18,21,23) -116.3619 -DE/DX = 0.0 ! ! D56 D(20,18,21,2) -123.8302 -DE/DX = 0.0 ! ! D57 D(20,18,21,22) 116.3625 -DE/DX = 0.0 ! ! D58 D(20,18,21,23) 0.0005 -DE/DX = 0.0 ! ! D59 D(2,21,23,12) 33.803 -DE/DX = 0.0 ! ! D60 D(18,21,23,12) -92.029 -DE/DX = 0.0 ! ! D61 D(22,21,23,12) 149.9628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.815841 6.344570 -1.613885 2 6 0 -4.367870 4.040165 -0.289654 3 6 0 -5.370877 5.002325 -0.383570 4 6 0 -5.086730 6.188471 -1.065188 5 1 0 -3.612777 7.179733 -2.304160 6 1 0 -4.606919 3.029742 0.080633 7 1 0 -6.401979 4.771875 -0.075170 8 1 0 -5.891785 6.901631 -1.299022 9 6 0 -3.979072 4.768721 -3.085604 10 1 0 -3.004058 5.069546 -3.477198 11 6 0 -4.265513 3.573027 -2.398503 12 1 0 -3.552720 2.779264 -2.161094 13 6 0 -5.231869 5.185981 -3.774226 14 6 0 -5.695391 3.251098 -2.662347 15 8 0 -6.446874 2.346104 -2.336700 16 8 0 -5.544094 6.114572 -4.502251 17 8 0 -6.245950 4.250248 -3.489244 18 6 0 -2.632014 5.753507 -0.927677 19 1 0 -2.250709 6.517605 -0.193579 20 1 0 -1.804368 5.581870 -1.666183 21 6 0 -2.941729 4.460632 -0.184726 22 1 0 -2.710133 4.599786 0.908499 23 1 0 -2.269801 3.638940 -0.549669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714518 0.000000 3 C 2.394459 1.393052 0.000000 4 C 1.393052 2.394458 1.397242 0.000000 5 H 1.102366 3.805954 3.394214 2.165684 0.000000 6 H 3.805953 1.102366 2.165686 3.394214 4.888556 7 H 3.395457 2.172326 1.100631 2.171810 4.306486 8 H 2.172326 3.395457 2.171811 1.100631 2.506296 9 C 2.162384 2.915355 3.048390 2.706414 2.560822 10 H 2.399294 3.616634 3.895752 3.377470 2.489869 11 C 2.915354 2.162392 2.706414 3.048389 3.666510 12 H 3.616639 2.399297 3.377467 3.895752 4.403204 13 C 2.830996 3.768505 3.398470 2.892220 2.959324 14 C 3.768495 2.831009 2.892218 3.398462 4.460914 15 O 4.840716 3.373795 3.468140 4.269721 5.603315 16 O 3.373783 4.840727 4.269734 3.468146 3.113865 17 O 3.715991 3.716005 3.313093 3.313087 4.113382 18 C 1.490532 2.521074 2.891660 2.496745 2.211498 19 H 2.120577 3.260262 3.473848 2.985138 2.597729 20 H 2.151853 3.292906 3.834183 3.391616 2.496102 21 C 2.521070 1.490531 2.496744 2.891655 3.512238 22 H 3.260259 2.120575 2.985137 3.473842 4.218065 23 H 3.292907 2.151856 3.391619 3.834183 4.173613 6 7 8 9 10 6 H 0.000000 7 H 2.506300 0.000000 8 H 4.306489 2.508779 0.000000 9 C 3.666510 3.864350 3.376337 0.000000 10 H 4.403194 4.817496 4.054621 1.092929 0.000000 11 C 2.560826 3.376329 3.864353 1.408489 2.234820 12 H 2.489862 4.054609 4.817499 2.234823 2.697879 13 C 4.460926 3.901750 3.083112 1.489230 2.250538 14 C 2.959342 3.083101 3.901745 2.329824 3.348733 15 O 3.113887 3.316760 4.705074 3.538358 4.535510 16 O 5.603329 4.705087 3.316779 2.503497 2.931654 17 O 4.113402 3.457216 3.457215 2.360186 3.343839 18 C 3.512240 3.987858 3.475945 2.727823 2.665760 19 H 4.218068 4.504957 3.824515 3.796004 3.666956 20 H 4.173609 4.932083 4.310865 2.721269 2.231929 21 C 2.211497 3.475947 3.987852 3.096142 3.348885 22 H 2.597729 3.824520 4.504948 4.194235 4.420566 23 H 2.496102 4.310868 4.932084 3.260212 3.340089 11 12 13 14 15 11 C 0.000000 12 H 1.092930 0.000000 13 C 2.329824 3.348734 0.000000 14 C 1.489229 2.250538 2.279232 0.000000 15 O 2.503497 2.931654 3.406996 1.220568 0.000000 16 O 3.538358 4.535512 1.220568 3.406996 4.439142 17 O 2.360186 3.343840 1.408961 1.408962 2.234836 18 C 3.096150 3.348901 3.896687 4.319191 5.305554 19 H 4.194242 4.420581 4.845778 5.350768 6.293027 20 H 3.260212 3.340100 4.043307 4.643803 5.698477 21 C 2.727830 2.665772 4.319188 3.896696 4.624745 22 H 3.796012 3.666967 5.350765 4.845789 5.438164 23 H 2.721286 2.231952 4.643807 4.043328 4.723647 16 17 18 19 20 16 O 0.000000 17 O 2.234836 0.000000 18 C 4.624733 4.677815 0.000000 19 H 5.438149 5.653695 1.126117 0.000000 20 H 4.723621 4.982411 1.122430 1.800940 0.000000 21 C 5.305548 4.677818 1.522966 2.169959 2.178412 22 H 6.293022 5.653700 2.169958 2.259131 2.900670 23 H 5.698478 4.982425 2.178413 2.900669 2.288714 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122430 1.800936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303463 1.357257 0.296937 2 6 0 1.303476 -1.357262 0.296925 3 6 0 0.846104 -0.698631 1.436052 4 6 0 0.846101 0.698611 1.436059 5 1 0 1.153377 2.444276 0.191703 6 1 0 1.153397 -2.444280 0.191673 7 1 0 0.349006 -1.254405 2.245619 8 1 0 0.349008 1.254374 2.245636 9 6 0 -0.277316 0.704245 -1.026172 10 1 0 0.142227 1.348939 -1.802604 11 6 0 -0.277319 -0.704244 -1.026176 12 1 0 0.142221 -1.348940 -1.802610 13 6 0 -1.466980 1.139617 -0.243258 14 6 0 -1.466982 -1.139615 -0.243261 15 8 0 -1.949487 -2.219570 0.057861 16 8 0 -1.949484 2.219572 0.057863 17 8 0 -2.154903 0.000001 0.218490 18 6 0 2.401728 0.761491 -0.515813 19 1 0 3.376306 1.129576 -0.088203 20 1 0 2.352531 1.144369 -1.569773 21 6 0 2.401733 -0.761475 -0.515819 22 1 0 3.376315 -1.129555 -0.088212 23 1 0 2.352548 -1.144345 -1.569783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577995 0.8580960 0.6509525 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083418 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150353 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826732 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.678884 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265265 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258665 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900622 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909897 Mulliken charges: 1 1 C -0.083421 2 C -0.083418 3 C -0.150354 4 C -0.150353 5 H 0.138724 6 H 0.138724 7 H 0.152715 8 H 0.152715 9 C -0.206892 10 H 0.173268 11 C -0.206896 12 H 0.173268 13 C 0.321116 14 C 0.321116 15 O -0.265265 16 O -0.265265 17 O -0.258665 18 C -0.140038 19 H 0.099378 20 H 0.090103 21 C -0.140039 22 H 0.099378 23 H 0.090103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055303 2 C 0.055306 3 C 0.002361 4 C 0.002361 9 C -0.033625 11 C -0.033628 13 C 0.321116 14 C 0.321116 15 O -0.265265 16 O -0.265265 17 O -0.258665 18 C 0.049443 21 C 0.049442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8571 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686220601958D+02 E-N=-8.394475325507D+02 KE=-4.711705797881D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FTS|RAM1|ZDO|C10H10O3|PN813|15-Oct-2015 |0||# opt=(calcfc,tight,ts,noeigen,modredundant) freq am1 geom=connect ivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.815840812 ,6.3445704833,-1.6138852675|C,-4.3678702983,4.0401648556,-0.2896540573 |C,-5.3708770281,5.0023248153,-0.383570204|C,-5.0867300277,6.188470847 7,-1.0651882471|H,-3.6127774967,7.1797332177,-2.3041597195|H,-4.606919 1206,3.0297423199,0.0806325615|H,-6.4019790887,4.7718745,-0.0751703099 |H,-5.891785184,6.9016308393,-1.299022338|C,-3.9790721078,4.768721002, -3.085604387|H,-3.0040580711,5.0695458384,-3.4771978168|C,-4.265512822 3,3.5730265005,-2.3985031747|H,-3.5527198652,2.7792643393,-2.161093879 2|C,-5.2318687632,5.1859808458,-3.7742258707|C,-5.6953914588,3.2510981 14,-2.6623467813|O,-6.4468738663,2.346103756,-2.3366995497|O,-5.544093 7873,6.1145724823,-4.5022505366|O,-6.2459501956,4.2502476078,-3.489244 3348|C,-2.6320138795,5.7535069687,-0.9276769191|H,-2.2507090487,6.5176 047049,-0.1935788415|H,-1.8043679892,5.5818702136,-1.6661832438|C,-2.9 417287832,4.460632286,-0.1847258366|H,-2.7101325175,4.5997856411,0.908 4987562|H,-2.2698009782,3.6389395605,-0.5496692128||Version=EM64W-G09R evD.01|State=1-A|HF=-0.0515048|RMSD=6.132e-009|RMSF=3.167e-007|Dipole= 2.0362627,0.2556231,1.2937198|PG=C01 [X(C10H10O3)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:53:01 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.815840812,6.3445704833,-1.6138852675 C,0,-4.3678702983,4.0401648556,-0.2896540573 C,0,-5.3708770281,5.0023248153,-0.383570204 C,0,-5.0867300277,6.1884708477,-1.0651882471 H,0,-3.6127774967,7.1797332177,-2.3041597195 H,0,-4.6069191206,3.0297423199,0.0806325615 H,0,-6.4019790887,4.7718745,-0.0751703099 H,0,-5.891785184,6.9016308393,-1.299022338 C,0,-3.9790721078,4.768721002,-3.085604387 H,0,-3.0040580711,5.0695458384,-3.4771978168 C,0,-4.2655128223,3.5730265005,-2.3985031747 H,0,-3.5527198652,2.7792643393,-2.1610938792 C,0,-5.2318687632,5.1859808458,-3.7742258707 C,0,-5.6953914588,3.251098114,-2.6623467813 O,0,-6.4468738663,2.346103756,-2.3366995497 O,0,-5.5440937873,6.1145724823,-4.5022505366 O,0,-6.2459501956,4.2502476078,-3.4892443348 C,0,-2.6320138795,5.7535069687,-0.9276769191 H,0,-2.2507090487,6.5176047049,-0.1935788415 H,0,-1.8043679892,5.5818702136,-1.6661832438 C,0,-2.9417287832,4.460632286,-0.1847258366 H,0,-2.7101325175,4.5997856411,0.9084987562 H,0,-2.2698009782,3.6389395605,-0.5496692128 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1024 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1024 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3972 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.1006 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.1006 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0929 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4085 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.4892 calculate D2E/DX2 analytically ! ! R13 R(10,20) 2.2319 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0929 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.4892 calculate D2E/DX2 analytically ! ! R16 R(12,23) 2.232 calculate D2E/DX2 analytically ! ! R17 R(13,16) 1.2206 calculate D2E/DX2 analytically ! ! R18 R(13,17) 1.409 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.2206 calculate D2E/DX2 analytically ! ! R20 R(14,17) 1.409 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1261 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1224 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1261 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1224 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 119.9726 calculate D2E/DX2 analytically ! ! A2 A(4,1,18) 119.9214 calculate D2E/DX2 analytically ! ! A3 A(5,1,18) 116.2572 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 119.9729 calculate D2E/DX2 analytically ! ! A5 A(3,2,21) 119.9214 calculate D2E/DX2 analytically ! ! A6 A(6,2,21) 116.2572 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2163 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 120.7315 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 120.3283 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 118.2164 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 120.7315 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.3283 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 126.1482 calculate D2E/DX2 analytically ! ! A14 A(10,9,13) 120.5095 calculate D2E/DX2 analytically ! ! A15 A(11,9,13) 106.9985 calculate D2E/DX2 analytically ! ! A16 A(9,10,20) 104.5944 calculate D2E/DX2 analytically ! ! A17 A(9,11,12) 126.1485 calculate D2E/DX2 analytically ! ! A18 A(9,11,14) 106.9985 calculate D2E/DX2 analytically ! ! A19 A(12,11,14) 120.5094 calculate D2E/DX2 analytically ! ! A20 A(11,12,23) 104.5941 calculate D2E/DX2 analytically ! ! A21 A(9,13,16) 134.7615 calculate D2E/DX2 analytically ! ! A22 A(9,13,17) 109.0179 calculate D2E/DX2 analytically ! ! A23 A(16,13,17) 116.2183 calculate D2E/DX2 analytically ! ! A24 A(11,14,15) 134.7616 calculate D2E/DX2 analytically ! ! A25 A(11,14,17) 109.0179 calculate D2E/DX2 analytically ! ! A26 A(15,14,17) 116.2183 calculate D2E/DX2 analytically ! ! A27 A(13,17,14) 107.9643 calculate D2E/DX2 analytically ! ! A28 A(1,18,19) 107.4561 calculate D2E/DX2 analytically ! ! A29 A(1,18,20) 110.0825 calculate D2E/DX2 analytically ! ! A30 A(1,18,21) 113.5597 calculate D2E/DX2 analytically ! ! A31 A(19,18,20) 106.4388 calculate D2E/DX2 analytically ! ! A32 A(19,18,21) 109.0784 calculate D2E/DX2 analytically ! ! A33 A(20,18,21) 109.9446 calculate D2E/DX2 analytically ! ! A34 A(10,20,18) 99.9406 calculate D2E/DX2 analytically ! ! A35 A(2,21,18) 113.56 calculate D2E/DX2 analytically ! ! A36 A(2,21,22) 107.456 calculate D2E/DX2 analytically ! ! A37 A(2,21,23) 110.0828 calculate D2E/DX2 analytically ! ! A38 A(18,21,22) 109.0782 calculate D2E/DX2 analytically ! ! A39 A(18,21,23) 109.9446 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 106.4385 calculate D2E/DX2 analytically ! ! A41 A(12,23,21) 99.9399 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) 169.2275 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) -1.057 calculate D2E/DX2 analytically ! ! D3 D(18,1,4,3) -33.6774 calculate D2E/DX2 analytically ! ! D4 D(18,1,4,8) 156.0381 calculate D2E/DX2 analytically ! ! D5 D(4,1,18,19) -88.513 calculate D2E/DX2 analytically ! ! D6 D(4,1,18,20) 155.9671 calculate D2E/DX2 analytically ! ! D7 D(4,1,18,21) 32.2121 calculate D2E/DX2 analytically ! ! D8 D(5,1,18,19) 69.4044 calculate D2E/DX2 analytically ! ! D9 D(5,1,18,20) -46.1155 calculate D2E/DX2 analytically ! ! D10 D(5,1,18,21) -169.8705 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -169.2274 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 1.0568 calculate D2E/DX2 analytically ! ! D13 D(21,2,3,4) 33.6769 calculate D2E/DX2 analytically ! ! D14 D(21,2,3,7) -156.0389 calculate D2E/DX2 analytically ! ! D15 D(3,2,21,18) -32.2119 calculate D2E/DX2 analytically ! ! D16 D(3,2,21,22) 88.5132 calculate D2E/DX2 analytically ! ! D17 D(3,2,21,23) -155.9674 calculate D2E/DX2 analytically ! ! D18 D(6,2,21,18) 169.8701 calculate D2E/DX2 analytically ! ! D19 D(6,2,21,22) -69.4048 calculate D2E/DX2 analytically ! ! D20 D(6,2,21,23) 46.1146 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) 0.0003 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 170.3254 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) -170.3245 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 0.0006 calculate D2E/DX2 analytically ! ! D25 D(11,9,10,20) -72.0917 calculate D2E/DX2 analytically ! ! D26 D(13,9,10,20) 139.6219 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 0.0001 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) -151.7332 calculate D2E/DX2 analytically ! ! D29 D(13,9,11,12) 151.7331 calculate D2E/DX2 analytically ! ! D30 D(13,9,11,14) -0.0002 calculate D2E/DX2 analytically ! ! D31 D(10,9,13,16) -25.4444 calculate D2E/DX2 analytically ! ! D32 D(10,9,13,17) 153.9736 calculate D2E/DX2 analytically ! ! D33 D(11,9,13,16) -179.0934 calculate D2E/DX2 analytically ! ! D34 D(11,9,13,17) 0.3247 calculate D2E/DX2 analytically ! ! D35 D(9,10,20,18) -20.1319 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,23) 72.0908 calculate D2E/DX2 analytically ! ! D37 D(14,11,12,23) -139.6225 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 179.0937 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,17) -0.3243 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,15) 25.4444 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,17) -153.9736 calculate D2E/DX2 analytically ! ! D42 D(11,12,23,21) 20.1326 calculate D2E/DX2 analytically ! ! D43 D(9,13,17,14) -0.5278 calculate D2E/DX2 analytically ! ! D44 D(16,13,17,14) 179.0116 calculate D2E/DX2 analytically ! ! D45 D(11,14,17,13) 0.5276 calculate D2E/DX2 analytically ! ! D46 D(15,14,17,13) -179.0118 calculate D2E/DX2 analytically ! ! D47 D(1,18,20,10) -33.8029 calculate D2E/DX2 analytically ! ! D48 D(19,18,20,10) -149.9629 calculate D2E/DX2 analytically ! ! D49 D(21,18,20,10) 92.0285 calculate D2E/DX2 analytically ! ! D50 D(1,18,21,2) -0.0001 calculate D2E/DX2 analytically ! ! D51 D(1,18,21,22) -119.8074 calculate D2E/DX2 analytically ! ! D52 D(1,18,21,23) 123.8306 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,2) 119.8074 calculate D2E/DX2 analytically ! ! D54 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D55 D(19,18,21,23) -116.3619 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,2) -123.8302 calculate D2E/DX2 analytically ! ! D57 D(20,18,21,22) 116.3625 calculate D2E/DX2 analytically ! ! D58 D(20,18,21,23) 0.0005 calculate D2E/DX2 analytically ! ! D59 D(2,21,23,12) 33.803 calculate D2E/DX2 analytically ! ! D60 D(18,21,23,12) -92.029 calculate D2E/DX2 analytically ! ! D61 D(22,21,23,12) 149.9628 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 -3.815841 6.344570 -1.613885 2 6 0 -4.367870 4.040165 -0.289654 3 6 0 -5.370877 5.002325 -0.383570 4 6 0 -5.086730 6.188471 -1.065188 5 1 0 -3.612777 7.179733 -2.304160 6 1 0 -4.606919 3.029742 0.080633 7 1 0 -6.401979 4.771875 -0.075170 8 1 0 -5.891785 6.901631 -1.299022 9 6 0 -3.979072 4.768721 -3.085604 10 1 0 -3.004058 5.069546 -3.477198 11 6 0 -4.265513 3.573027 -2.398503 12 1 0 -3.552720 2.779264 -2.161094 13 6 0 -5.231869 5.185981 -3.774226 14 6 0 -5.695391 3.251098 -2.662347 15 8 0 -6.446874 2.346104 -2.336700 16 8 0 -5.544094 6.114572 -4.502251 17 8 0 -6.245950 4.250248 -3.489244 18 6 0 -2.632014 5.753507 -0.927677 19 1 0 -2.250709 6.517605 -0.193579 20 1 0 -1.804368 5.581870 -1.666183 21 6 0 -2.941729 4.460632 -0.184726 22 1 0 -2.710133 4.599786 0.908499 23 1 0 -2.269801 3.638940 -0.549669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.714518 0.000000 3 C 2.394459 1.393052 0.000000 4 C 1.393052 2.394458 1.397242 0.000000 5 H 1.102366 3.805954 3.394214 2.165684 0.000000 6 H 3.805953 1.102366 2.165686 3.394214 4.888556 7 H 3.395457 2.172326 1.100631 2.171810 4.306486 8 H 2.172326 3.395457 2.171811 1.100631 2.506296 9 C 2.162384 2.915355 3.048390 2.706414 2.560822 10 H 2.399294 3.616634 3.895752 3.377470 2.489869 11 C 2.915354 2.162392 2.706414 3.048389 3.666510 12 H 3.616639 2.399297 3.377467 3.895752 4.403204 13 C 2.830996 3.768505 3.398470 2.892220 2.959324 14 C 3.768495 2.831009 2.892218 3.398462 4.460914 15 O 4.840716 3.373795 3.468140 4.269721 5.603315 16 O 3.373783 4.840727 4.269734 3.468146 3.113865 17 O 3.715991 3.716005 3.313093 3.313087 4.113382 18 C 1.490532 2.521074 2.891660 2.496745 2.211498 19 H 2.120577 3.260262 3.473848 2.985138 2.597729 20 H 2.151853 3.292906 3.834183 3.391616 2.496102 21 C 2.521070 1.490531 2.496744 2.891655 3.512238 22 H 3.260259 2.120575 2.985137 3.473842 4.218065 23 H 3.292907 2.151856 3.391619 3.834183 4.173613 6 7 8 9 10 6 H 0.000000 7 H 2.506300 0.000000 8 H 4.306489 2.508779 0.000000 9 C 3.666510 3.864350 3.376337 0.000000 10 H 4.403194 4.817496 4.054621 1.092929 0.000000 11 C 2.560826 3.376329 3.864353 1.408489 2.234820 12 H 2.489862 4.054609 4.817499 2.234823 2.697879 13 C 4.460926 3.901750 3.083112 1.489230 2.250538 14 C 2.959342 3.083101 3.901745 2.329824 3.348733 15 O 3.113887 3.316760 4.705074 3.538358 4.535510 16 O 5.603329 4.705087 3.316779 2.503497 2.931654 17 O 4.113402 3.457216 3.457215 2.360186 3.343839 18 C 3.512240 3.987858 3.475945 2.727823 2.665760 19 H 4.218068 4.504957 3.824515 3.796004 3.666956 20 H 4.173609 4.932083 4.310865 2.721269 2.231929 21 C 2.211497 3.475947 3.987852 3.096142 3.348885 22 H 2.597729 3.824520 4.504948 4.194235 4.420566 23 H 2.496102 4.310868 4.932084 3.260212 3.340089 11 12 13 14 15 11 C 0.000000 12 H 1.092930 0.000000 13 C 2.329824 3.348734 0.000000 14 C 1.489229 2.250538 2.279232 0.000000 15 O 2.503497 2.931654 3.406996 1.220568 0.000000 16 O 3.538358 4.535512 1.220568 3.406996 4.439142 17 O 2.360186 3.343840 1.408961 1.408962 2.234836 18 C 3.096150 3.348901 3.896687 4.319191 5.305554 19 H 4.194242 4.420581 4.845778 5.350768 6.293027 20 H 3.260212 3.340100 4.043307 4.643803 5.698477 21 C 2.727830 2.665772 4.319188 3.896696 4.624745 22 H 3.796012 3.666967 5.350765 4.845789 5.438164 23 H 2.721286 2.231952 4.643807 4.043328 4.723647 16 17 18 19 20 16 O 0.000000 17 O 2.234836 0.000000 18 C 4.624733 4.677815 0.000000 19 H 5.438149 5.653695 1.126117 0.000000 20 H 4.723621 4.982411 1.122430 1.800940 0.000000 21 C 5.305548 4.677818 1.522966 2.169959 2.178412 22 H 6.293022 5.653700 2.169958 2.259131 2.900670 23 H 5.698478 4.982425 2.178413 2.900669 2.288714 21 22 23 21 C 0.000000 22 H 1.126117 0.000000 23 H 1.122430 1.800936 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.303463 1.357257 0.296937 2 6 0 1.303476 -1.357262 0.296925 3 6 0 0.846104 -0.698631 1.436052 4 6 0 0.846101 0.698611 1.436059 5 1 0 1.153377 2.444276 0.191703 6 1 0 1.153397 -2.444280 0.191673 7 1 0 0.349006 -1.254405 2.245619 8 1 0 0.349008 1.254374 2.245636 9 6 0 -0.277316 0.704245 -1.026172 10 1 0 0.142227 1.348939 -1.802604 11 6 0 -0.277319 -0.704244 -1.026176 12 1 0 0.142221 -1.348940 -1.802610 13 6 0 -1.466980 1.139617 -0.243258 14 6 0 -1.466982 -1.139615 -0.243261 15 8 0 -1.949487 -2.219570 0.057861 16 8 0 -1.949484 2.219572 0.057863 17 8 0 -2.154903 0.000001 0.218490 18 6 0 2.401728 0.761491 -0.515813 19 1 0 3.376306 1.129576 -0.088203 20 1 0 2.352531 1.144369 -1.569773 21 6 0 2.401733 -0.761475 -0.515819 22 1 0 3.376315 -1.129555 -0.088212 23 1 0 2.352548 -1.144345 -1.569783 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577995 0.8580960 0.6509525 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 468.6220601958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\dielsalder_endo_ts_frequ.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) = -0.515048024590E-01 A.U. after 2 cycles NFock= 1 Conv=0.17D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.50D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55276 -1.45886 -1.44114 -1.36646 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18303 -0.96999 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83218 -0.81049 -0.68080 -0.66068 -0.64852 Alpha occ. eigenvalues -- -0.64367 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52975 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36843 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11753 0.12817 0.13413 0.13822 0.14165 Alpha virt. eigenvalues -- 0.14322 0.14626 0.15075 0.15205 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19772 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.083421 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.083418 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.150354 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.150353 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861276 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861276 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.847285 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847285 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.206892 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.826732 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826732 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.678884 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 3.678884 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.265265 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265265 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258665 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140038 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.900622 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909897 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140039 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.900622 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.909897 Mulliken charges: 1 1 C -0.083421 2 C -0.083418 3 C -0.150354 4 C -0.150353 5 H 0.138724 6 H 0.138724 7 H 0.152715 8 H 0.152715 9 C -0.206892 10 H 0.173268 11 C -0.206896 12 H 0.173268 13 C 0.321116 14 C 0.321116 15 O -0.265265 16 O -0.265265 17 O -0.258665 18 C -0.140038 19 H 0.099378 20 H 0.090103 21 C -0.140039 22 H 0.099378 23 H 0.090103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.055303 2 C 0.055306 3 C 0.002361 4 C 0.002361 9 C -0.033625 11 C -0.033628 13 C 0.321116 14 C 0.321116 15 O -0.265265 16 O -0.265265 17 O -0.258665 18 C 0.049443 21 C 0.049442 APT charges: 1 1 C -0.066524 2 C -0.066513 3 C -0.188998 4 C -0.188991 5 H 0.098173 6 H 0.098173 7 H 0.147450 8 H 0.147450 9 C -0.150685 10 H 0.116794 11 C -0.150695 12 H 0.116794 13 C 1.114999 14 C 1.115001 15 O -0.711024 16 O -0.711024 17 O -0.809748 18 C -0.041897 19 H 0.050500 20 H 0.036084 21 C -0.041902 22 H 0.050500 23 H 0.036085 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031649 2 C 0.031660 3 C -0.041549 4 C -0.041542 9 C -0.033892 11 C -0.033900 13 C 1.114999 14 C 1.115001 15 O -0.711024 16 O -0.711024 17 O -0.809748 18 C 0.044686 21 C 0.044682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8572 Y= 0.0000 Z= -1.9278 Tot= 6.1662 N-N= 4.686220601958D+02 E-N=-8.394475326058D+02 KE=-4.711705797929D+01 Exact polarizability: 98.589 0.000 121.594 0.849 0.000 82.628 Approx polarizability: 66.325 0.000 116.029 0.815 0.000 72.225 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.3870 -1.5222 -1.2988 -0.3722 -0.0104 0.5295 Low frequencies --- 1.5422 62.4330 111.7387 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5149656 23.5733983 8.9854206 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.3870 62.4330 111.7387 Red. masses -- 6.7021 4.3327 6.8013 Frc consts -- 2.5677 0.0100 0.0500 IR Inten -- 71.5733 1.5333 3.4382 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 2 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 3 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 4 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 5 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 6 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 7 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 8 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 9 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 10 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 11 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 12 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 13 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 14 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 15 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 16 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.20 -0.01 -0.15 17 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 18 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 19 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 20 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.06 0.00 -0.06 21 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 22 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 23 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 4 5 6 A A A Frequencies -- 113.6039 166.3803 188.0491 Red. masses -- 7.1834 15.5206 2.2253 Frc consts -- 0.0546 0.2531 0.0464 IR Inten -- 0.2325 0.9929 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.07 0.06 0.02 0.00 0.01 -0.09 -0.05 -0.03 2 6 -0.11 -0.07 -0.06 0.02 0.00 0.01 0.09 -0.05 0.03 3 6 -0.07 -0.08 -0.04 0.05 0.00 0.01 0.02 -0.08 0.00 4 6 0.07 -0.08 0.04 0.05 0.00 0.01 -0.02 -0.08 0.00 5 1 0.24 -0.05 0.13 0.01 0.00 0.01 -0.11 -0.05 0.03 6 1 -0.24 -0.05 -0.13 0.01 0.00 0.01 0.11 -0.05 -0.03 7 1 -0.15 -0.07 -0.08 0.07 0.00 0.03 0.00 -0.09 -0.02 8 1 0.15 -0.07 0.08 0.07 0.00 0.03 0.00 -0.09 0.02 9 6 -0.02 0.18 0.05 0.00 0.00 0.02 -0.01 0.02 0.00 10 1 -0.02 0.26 0.12 0.04 0.00 0.04 -0.06 0.02 -0.04 11 6 0.02 0.18 -0.05 0.00 0.00 0.02 0.01 0.02 0.00 12 1 0.02 0.26 -0.12 0.04 0.00 0.04 0.06 0.02 0.04 13 6 -0.11 0.08 -0.02 -0.07 0.00 -0.08 -0.01 0.03 0.00 14 6 0.11 0.08 0.02 -0.07 0.00 -0.08 0.01 0.03 0.00 15 8 0.32 0.02 0.15 0.21 -0.01 0.36 -0.01 0.04 -0.01 16 8 -0.32 0.02 -0.15 0.21 0.01 0.36 0.01 0.04 0.01 17 8 0.00 0.01 0.00 -0.44 0.00 -0.64 0.00 0.03 0.00 18 6 0.02 -0.14 -0.02 0.01 0.00 -0.02 -0.13 0.01 -0.12 19 1 0.07 -0.16 -0.12 0.01 0.00 -0.04 -0.11 0.24 -0.37 20 1 -0.06 -0.16 -0.02 -0.01 0.00 -0.02 -0.38 -0.17 -0.18 21 6 -0.02 -0.14 0.02 0.01 0.00 -0.02 0.13 0.01 0.12 22 1 -0.07 -0.16 0.12 0.01 0.00 -0.04 0.11 0.24 0.37 23 1 0.06 -0.16 0.02 -0.01 0.00 -0.02 0.38 -0.17 0.18 7 8 9 A A A Frequencies -- 221.7804 241.4426 340.3412 Red. masses -- 4.0734 3.2214 3.0427 Frc consts -- 0.1180 0.1106 0.2077 IR Inten -- 4.6956 0.6168 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.09 0.16 0.08 0.15 0.08 0.03 0.07 2 6 -0.10 0.00 0.09 -0.16 0.08 -0.15 0.08 -0.03 0.07 3 6 0.09 0.00 0.17 -0.12 0.02 -0.08 -0.15 0.00 -0.05 4 6 0.09 0.00 0.17 0.12 0.02 0.08 -0.15 0.00 -0.05 5 1 -0.14 0.00 0.11 0.16 0.08 0.20 0.21 0.06 0.15 6 1 -0.14 0.00 0.11 -0.16 0.08 -0.20 0.21 -0.06 0.15 7 1 0.24 0.00 0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 8 1 0.24 0.00 0.26 0.24 0.00 0.17 -0.31 0.00 -0.14 9 6 0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 0.14 10 1 0.04 0.01 -0.05 0.08 -0.06 0.05 0.07 0.00 0.13 11 6 0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 0.14 12 1 0.04 -0.01 -0.05 -0.08 -0.06 -0.05 0.07 0.00 0.13 13 6 0.05 0.00 -0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 14 6 0.05 0.00 -0.05 -0.03 -0.05 0.02 0.04 0.00 0.06 15 8 0.10 -0.02 -0.05 -0.05 -0.03 0.04 0.03 -0.02 -0.04 16 8 0.10 0.02 -0.05 0.05 -0.03 -0.04 0.03 0.02 -0.04 17 8 0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 -0.03 18 6 -0.22 0.00 -0.07 -0.02 0.07 -0.06 -0.07 0.00 -0.11 19 1 -0.15 -0.01 -0.22 0.09 0.13 -0.35 0.03 0.00 -0.33 20 1 -0.36 0.00 -0.06 -0.28 -0.01 -0.08 -0.28 -0.01 -0.11 21 6 -0.22 0.00 -0.07 0.02 0.07 0.06 -0.07 0.00 -0.11 22 1 -0.15 0.01 -0.22 -0.09 0.13 0.35 0.03 0.00 -0.33 23 1 -0.36 0.00 -0.06 0.28 -0.01 0.08 -0.28 0.01 -0.11 10 11 12 A A A Frequencies -- 392.2924 447.5271 492.3751 Red. masses -- 10.8462 7.7055 2.1132 Frc consts -- 0.9834 0.9093 0.3018 IR Inten -- 18.4977 0.2209 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.06 -0.06 0.00 -0.07 0.09 0.03 0.06 2 6 0.03 -0.01 0.06 0.06 0.00 0.07 -0.09 0.03 -0.06 3 6 -0.04 0.00 0.03 -0.03 0.02 0.00 0.17 -0.01 0.08 4 6 -0.04 0.00 0.03 0.03 0.02 0.00 -0.17 -0.01 -0.08 5 1 0.10 0.02 0.12 -0.02 0.02 -0.02 0.13 0.03 0.06 6 1 0.10 -0.02 0.12 0.02 0.02 0.02 -0.13 0.03 -0.06 7 1 -0.07 0.00 0.01 -0.10 0.06 -0.02 0.53 -0.06 0.26 8 1 -0.07 0.00 0.01 0.10 0.06 0.02 -0.53 -0.06 -0.26 9 6 0.17 0.02 -0.10 0.20 0.02 0.32 0.00 0.01 0.02 10 1 0.20 -0.01 -0.11 0.09 0.18 0.37 0.03 0.05 0.07 11 6 0.17 -0.02 -0.10 -0.20 0.02 -0.32 0.00 0.01 -0.02 12 1 0.20 0.01 -0.11 -0.09 0.18 -0.37 -0.03 0.05 -0.07 13 6 0.14 0.01 -0.11 0.13 -0.08 0.29 0.00 -0.01 0.02 14 6 0.14 -0.01 -0.11 -0.13 -0.08 -0.29 0.00 -0.01 -0.02 15 8 -0.32 0.28 0.22 -0.03 0.01 0.16 -0.01 0.00 0.02 16 8 -0.32 -0.28 0.22 0.03 0.01 -0.16 0.01 0.00 -0.02 17 8 0.25 0.00 -0.15 0.00 -0.07 0.00 0.00 -0.01 0.00 18 6 -0.05 0.00 -0.05 0.00 0.04 -0.03 0.01 -0.01 -0.01 19 1 0.01 0.00 -0.18 -0.02 0.08 -0.01 0.09 -0.01 -0.19 20 1 -0.17 -0.01 -0.05 0.03 0.01 -0.04 -0.14 -0.04 -0.02 21 6 -0.05 0.00 -0.05 0.00 0.04 0.03 -0.01 -0.01 0.01 22 1 0.01 0.00 -0.18 0.02 0.08 0.01 -0.09 -0.01 0.19 23 1 -0.17 0.01 -0.05 -0.03 0.01 0.04 0.14 -0.04 0.02 13 14 15 A A A Frequencies -- 549.6574 583.1998 600.5822 Red. masses -- 6.4142 5.5391 5.4332 Frc consts -- 1.1418 1.1100 1.1547 IR Inten -- 11.8653 0.8281 0.7992 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 2 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 3 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 4 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 5 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 6 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 7 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 8 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 -0.01 9 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 10 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 11 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 12 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 13 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 14 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 15 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 16 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 17 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 18 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 19 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 20 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 21 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 22 1 -0.08 0.10 0.12 0.19 -0.14 -0.08 -0.16 0.13 0.28 23 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 16 17 18 A A A Frequencies -- 677.8533 698.3404 732.3187 Red. masses -- 7.2713 12.1320 5.9004 Frc consts -- 1.9685 3.4859 1.8644 IR Inten -- 6.6278 1.3981 5.9367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 0.02 2 6 -0.03 0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 -0.02 3 6 -0.01 -0.01 0.05 0.00 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.01 0.01 0.05 0.00 0.00 -0.01 0.01 0.00 0.01 5 1 -0.21 -0.15 -0.18 0.00 0.02 0.02 -0.15 -0.05 -0.12 6 1 -0.21 0.15 -0.18 0.00 -0.02 0.02 0.15 -0.05 0.12 7 1 -0.02 -0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 1 -0.02 0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 0.01 9 6 -0.05 -0.03 -0.11 0.11 -0.03 -0.04 -0.22 -0.17 -0.11 10 1 -0.31 0.09 -0.15 -0.01 0.25 0.13 -0.41 -0.19 -0.20 11 6 -0.05 0.03 -0.11 0.11 0.03 -0.04 0.22 -0.17 0.11 12 1 -0.31 -0.09 -0.15 -0.01 -0.25 0.13 0.41 -0.19 0.20 13 6 0.26 -0.04 0.36 -0.06 -0.39 -0.06 0.09 0.05 0.31 14 6 0.26 0.04 0.36 -0.06 0.39 -0.06 -0.09 0.05 -0.31 15 8 -0.05 0.06 -0.09 0.13 0.37 -0.06 0.09 0.10 0.03 16 8 -0.05 -0.06 -0.09 0.13 -0.37 -0.06 -0.09 0.10 -0.03 17 8 -0.13 0.00 -0.18 -0.33 0.00 0.26 0.00 0.02 0.00 18 6 0.02 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.02 19 1 -0.02 0.01 0.04 0.00 0.00 0.00 0.02 -0.02 0.01 20 1 0.03 0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 0.03 21 6 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.02 22 1 -0.02 -0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.01 23 1 0.03 -0.04 0.00 -0.01 0.00 0.00 0.02 0.03 -0.03 19 20 21 A A A Frequencies -- 773.3494 800.3250 801.8200 Red. masses -- 6.3595 1.2579 1.1393 Frc consts -- 2.2409 0.4747 0.4316 IR Inten -- 2.2954 0.9342 62.5529 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 2 6 0.02 0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 3 6 0.00 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.01 -0.01 4 6 0.00 -0.03 -0.02 0.01 0.01 0.02 -0.06 -0.01 -0.01 5 1 0.13 0.05 0.12 -0.06 -0.05 -0.03 0.39 0.08 0.27 6 1 -0.13 0.05 -0.12 -0.06 0.05 -0.03 0.39 -0.08 0.27 7 1 -0.04 -0.03 -0.01 -0.12 -0.02 -0.07 0.40 -0.06 0.22 8 1 0.04 -0.03 0.01 -0.12 0.02 -0.07 0.40 0.06 0.22 9 6 0.01 0.27 -0.24 0.01 -0.02 0.02 -0.01 0.01 -0.03 10 1 -0.19 0.26 -0.34 0.23 0.03 0.19 -0.08 0.01 -0.06 11 6 -0.01 0.27 0.24 0.01 0.02 0.02 -0.01 -0.01 -0.03 12 1 0.19 0.26 0.34 0.23 -0.03 0.19 -0.08 -0.01 -0.06 13 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 15 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 -0.02 19 1 -0.04 -0.01 0.06 -0.11 -0.24 0.34 -0.03 -0.07 0.12 20 1 0.03 0.00 0.01 0.35 0.26 0.02 0.12 0.08 0.01 21 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 -0.02 22 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 -0.03 0.07 0.12 23 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 0.12 -0.08 0.01 22 23 24 A A A Frequencies -- 879.6765 895.8274 974.0034 Red. masses -- 1.5251 1.1396 1.5957 Frc consts -- 0.6953 0.5388 0.8919 IR Inten -- 1.6593 15.7503 0.1911 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 2 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 3 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 4 6 0.01 0.04 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 5 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 6 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 7 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 8 1 -0.17 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 9 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 10 1 -0.02 0.06 0.00 0.35 0.09 0.31 -0.30 -0.15 -0.31 11 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 12 1 0.02 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 13 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 14 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 18 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 19 1 0.15 0.02 -0.19 0.01 0.11 -0.09 0.12 0.03 -0.14 20 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 21 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 22 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 23 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 25 26 27 A A A Frequencies -- 980.7579 982.9023 995.1543 Red. masses -- 1.3121 1.4263 1.8998 Frc consts -- 0.7436 0.8119 1.1085 IR Inten -- 1.7848 6.1691 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 2 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 3 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 4 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 5 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 6 1 0.38 -0.05 0.23 -0.20 0.03 -0.14 0.26 0.06 0.14 7 1 -0.19 0.01 -0.14 0.49 -0.03 0.26 -0.10 -0.08 0.02 8 1 -0.19 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 9 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 10 1 0.24 0.18 0.27 -0.22 -0.11 -0.22 -0.33 -0.15 -0.31 11 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 12 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.33 -0.15 0.31 13 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 14 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 15 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 19 1 -0.07 0.16 -0.01 -0.04 0.01 0.06 0.11 -0.13 -0.14 20 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 21 6 -0.01 0.03 0.03 0.02 0.00 0.01 0.00 -0.04 -0.08 22 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 23 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 28 29 30 A A A Frequencies -- 1058.7375 1060.3994 1071.3756 Red. masses -- 2.1779 1.6520 1.9842 Frc consts -- 1.4383 1.0944 1.3419 IR Inten -- 1.7682 2.3208 7.1408 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.07 0.02 0.04 0.04 0.04 -0.04 0.01 -0.02 2 6 -0.07 -0.07 0.02 -0.04 0.04 -0.04 0.04 0.01 0.02 3 6 -0.01 0.02 0.02 0.05 0.00 -0.04 -0.02 0.00 0.00 4 6 -0.01 -0.02 0.02 -0.05 0.00 0.04 0.02 0.00 0.00 5 1 -0.25 0.09 0.45 -0.21 -0.01 -0.08 0.04 0.03 0.04 6 1 -0.25 -0.09 0.45 0.21 -0.01 0.08 -0.04 0.03 -0.04 7 1 -0.09 0.16 0.08 0.03 -0.20 -0.18 0.03 -0.02 0.02 8 1 -0.09 -0.16 0.08 -0.03 -0.20 0.18 -0.03 -0.02 -0.02 9 6 0.03 0.01 -0.05 0.04 0.02 0.00 0.06 0.03 -0.09 10 1 0.05 0.20 0.11 -0.06 -0.19 -0.22 0.56 -0.30 -0.08 11 6 0.03 -0.01 -0.05 -0.04 0.02 0.00 -0.06 0.03 0.09 12 1 0.05 -0.20 0.11 0.06 -0.19 0.22 -0.56 -0.30 0.08 13 6 -0.01 0.01 0.02 -0.01 0.01 0.01 -0.03 0.03 0.05 14 6 -0.01 -0.01 0.02 0.01 0.01 -0.01 0.03 0.03 -0.05 15 8 -0.01 -0.03 0.01 0.00 0.02 0.00 0.01 0.06 0.00 16 8 -0.01 0.03 0.01 0.00 0.02 0.00 -0.01 0.06 0.00 17 8 -0.03 0.00 0.01 0.00 -0.06 0.00 0.00 -0.16 0.00 18 6 0.10 0.14 -0.07 -0.01 -0.01 -0.12 0.03 0.00 0.04 19 1 0.08 0.17 -0.08 -0.11 -0.07 0.20 0.09 0.00 -0.15 20 1 0.08 0.18 -0.04 0.40 -0.13 -0.16 -0.11 -0.04 0.02 21 6 0.10 -0.14 -0.07 0.01 -0.01 0.12 -0.03 0.00 -0.04 22 1 0.08 -0.17 -0.08 0.11 -0.08 -0.20 -0.09 0.00 0.15 23 1 0.08 -0.18 -0.04 -0.40 -0.13 0.16 0.11 -0.04 -0.02 31 32 33 A A A Frequencies -- 1094.0641 1099.5460 1099.6983 Red. masses -- 1.5996 2.3307 1.7799 Frc consts -- 1.1281 1.6602 1.2682 IR Inten -- 5.1846 7.7832 13.9643 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 2 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 5 1 -0.03 -0.03 -0.16 0.03 0.00 -0.05 -0.05 -0.11 -0.16 6 1 -0.03 0.03 -0.16 0.03 0.00 -0.05 0.05 -0.11 0.16 7 1 0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.14 0.34 0.19 8 1 0.02 0.03 -0.01 0.00 0.01 -0.01 0.14 0.34 -0.19 9 6 0.11 0.03 -0.06 0.12 -0.01 -0.10 0.04 0.02 0.01 10 1 -0.27 0.55 0.16 0.43 -0.42 -0.28 -0.01 -0.12 -0.14 11 6 0.11 -0.03 -0.06 0.12 0.01 -0.10 -0.04 0.02 -0.01 12 1 -0.27 -0.55 0.16 0.43 0.42 -0.28 0.01 -0.12 0.14 13 6 -0.03 0.02 0.01 0.00 0.04 0.03 0.00 0.01 0.00 14 6 -0.03 -0.02 0.01 0.00 -0.04 0.03 0.00 0.01 0.00 15 8 -0.02 -0.05 0.02 -0.04 -0.06 0.02 0.00 0.02 0.00 16 8 -0.02 0.05 0.02 -0.04 0.06 0.02 0.00 0.02 0.00 17 8 -0.03 0.00 0.02 -0.16 0.00 0.10 0.00 -0.06 0.00 18 6 -0.03 -0.03 0.02 -0.01 -0.02 0.00 -0.10 0.01 0.02 19 1 0.05 -0.19 -0.01 0.01 -0.03 -0.03 -0.23 0.18 0.22 20 1 -0.06 0.05 0.05 0.01 -0.03 -0.01 -0.08 0.25 0.10 21 6 -0.03 0.03 0.02 -0.01 0.02 0.01 0.10 0.01 -0.02 22 1 0.05 0.19 -0.01 0.01 0.03 -0.03 0.23 0.18 -0.22 23 1 -0.06 -0.05 0.05 0.01 0.03 -0.01 0.08 0.25 -0.10 34 35 36 A A A Frequencies -- 1165.4636 1170.7369 1182.0129 Red. masses -- 1.2128 1.1503 1.2223 Frc consts -- 0.9706 0.9289 1.0062 IR Inten -- 1.6769 1.5631 0.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.02 0.00 0.00 -0.05 0.04 -0.01 2 6 0.01 -0.04 0.02 -0.02 0.00 0.00 -0.05 -0.04 -0.01 3 6 -0.02 -0.03 0.04 0.00 -0.01 0.00 -0.01 -0.02 0.04 4 6 -0.02 0.03 0.04 0.00 -0.01 0.00 -0.01 0.02 0.04 5 1 0.05 0.03 -0.19 0.09 0.00 -0.12 0.28 0.05 -0.34 6 1 0.05 -0.03 -0.19 -0.09 0.00 0.12 0.28 -0.05 -0.34 7 1 -0.03 -0.01 0.05 0.01 -0.05 -0.02 -0.13 0.38 0.25 8 1 -0.03 0.01 0.05 -0.01 -0.05 0.02 -0.13 -0.38 0.25 9 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 10 1 -0.12 0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 11 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 12 1 -0.12 -0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 13 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 -0.02 -0.02 19 1 -0.22 0.36 0.16 -0.16 0.51 0.07 0.12 -0.14 -0.11 20 1 0.26 -0.35 -0.19 0.05 -0.41 -0.09 0.00 0.11 0.03 21 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 0.02 -0.02 22 1 -0.22 -0.36 0.16 0.16 0.51 -0.07 0.12 0.14 -0.11 23 1 0.26 0.35 -0.19 -0.05 -0.41 0.09 0.00 -0.11 0.03 37 38 39 A A A Frequencies -- 1201.5384 1204.1031 1208.9245 Red. masses -- 1.4137 1.1495 3.0672 Frc consts -- 1.2025 0.9820 2.6412 IR Inten -- 1.1213 33.1251 233.9907 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.02 0.01 0.01 -0.02 -0.02 0.00 0.00 2 6 0.03 0.08 0.02 -0.01 0.01 0.02 0.02 0.00 0.00 3 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 0.01 0.00 4 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 0.01 0.00 5 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 -0.19 0.00 0.31 6 1 -0.14 0.09 0.15 -0.33 0.01 0.46 0.19 0.00 -0.31 7 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 -0.02 0.14 0.08 8 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 0.02 0.14 -0.08 9 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.05 0.02 10 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 -0.33 0.33 0.16 11 6 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.05 -0.02 12 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 0.33 0.33 -0.16 13 6 0.00 0.00 0.00 0.03 0.03 -0.02 0.12 0.14 -0.10 14 6 0.00 0.00 0.00 -0.03 0.03 0.02 -0.12 0.14 0.10 15 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 -0.01 16 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.01 17 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.25 0.00 18 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 19 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 0.03 -0.04 -0.01 20 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 0.02 -0.13 -0.04 21 6 -0.02 0.04 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 22 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 -0.03 -0.04 0.01 23 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 -0.02 -0.13 0.04 40 41 42 A A A Frequencies -- 1240.4246 1306.5485 1335.6766 Red. masses -- 1.1164 2.8469 1.3215 Frc consts -- 1.0121 2.8634 1.3891 IR Inten -- 2.6938 10.9634 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.02 0.00 0.00 -0.05 0.02 0.06 2 6 0.00 0.02 0.01 -0.02 0.00 0.00 0.05 0.02 -0.06 3 6 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 -0.06 -0.04 4 6 0.01 0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.06 0.04 5 1 0.17 -0.01 -0.20 -0.05 -0.01 0.02 0.21 0.02 -0.30 6 1 0.17 0.01 -0.20 0.05 -0.01 -0.02 -0.21 0.02 0.30 7 1 0.02 -0.04 -0.03 0.01 -0.08 -0.05 -0.07 0.39 0.22 8 1 0.02 0.04 -0.03 -0.01 -0.08 0.05 0.07 0.39 -0.22 9 6 0.02 -0.01 0.00 0.19 -0.08 -0.16 0.01 -0.01 -0.01 10 1 -0.03 0.00 -0.02 -0.23 0.56 0.17 -0.03 0.04 0.01 11 6 0.02 0.01 0.00 -0.19 -0.08 0.16 -0.01 -0.01 0.01 12 1 -0.03 0.00 -0.02 0.23 0.56 -0.17 0.03 0.04 -0.01 13 6 0.00 0.00 0.00 -0.08 -0.04 0.05 -0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.08 -0.04 -0.05 0.01 0.00 0.00 15 8 0.00 0.00 0.00 0.02 0.05 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 0.05 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 19 1 -0.19 0.35 0.16 -0.04 0.03 0.05 0.11 -0.21 -0.07 20 1 -0.25 0.39 0.14 -0.02 0.01 0.01 0.15 -0.22 -0.10 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 22 1 -0.19 -0.35 0.16 0.04 0.03 -0.05 -0.11 -0.21 0.07 23 1 -0.25 -0.39 0.14 0.02 0.01 -0.01 -0.15 -0.22 0.10 43 44 45 A A A Frequencies -- 1391.4349 1391.4876 1403.8568 Red. masses -- 1.1131 8.0482 1.4331 Frc consts -- 1.2697 9.1813 1.6641 IR Inten -- 2.6342 207.6061 10.5629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 2 6 0.01 0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 3 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 4 6 0.00 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 5 1 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 6 1 0.02 0.01 -0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 7 1 -0.01 0.04 0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 8 1 0.01 0.04 -0.03 0.00 0.01 0.01 -0.01 0.04 0.00 9 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 10 1 -0.03 0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 11 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 12 1 0.03 0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 13 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 14 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 15 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 18 6 -0.03 -0.05 0.02 0.02 0.00 -0.01 0.08 -0.08 -0.05 19 1 0.07 0.25 -0.41 -0.02 -0.08 0.14 -0.11 -0.17 0.42 20 1 0.44 0.24 0.08 -0.15 -0.06 -0.02 -0.48 -0.12 -0.03 21 6 0.03 -0.05 -0.02 0.02 0.00 -0.01 0.08 0.08 -0.05 22 1 -0.07 0.25 0.41 -0.02 0.08 0.14 -0.11 0.17 0.42 23 1 -0.44 0.24 -0.08 -0.16 0.06 -0.02 -0.48 0.12 -0.03 46 47 48 A A A Frequencies -- 1408.2407 1441.4029 1480.0426 Red. masses -- 2.1025 2.3167 5.6590 Frc consts -- 2.4566 2.8359 7.3036 IR Inten -- 1.5202 3.1192 98.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.01 -0.07 0.08 0.04 0.15 0.06 -0.07 2 6 0.03 0.05 -0.01 0.07 0.08 -0.04 0.15 -0.06 -0.07 3 6 0.00 0.01 0.00 0.01 -0.05 -0.04 -0.04 0.14 0.08 4 6 0.00 -0.01 0.00 -0.01 -0.05 0.04 -0.04 -0.14 0.08 5 1 0.18 -0.04 -0.16 0.01 0.07 -0.06 -0.12 0.01 -0.11 6 1 0.18 0.04 -0.16 -0.01 0.07 0.06 -0.12 -0.01 -0.11 7 1 0.00 0.07 0.03 -0.03 0.24 0.13 -0.05 0.06 0.01 8 1 0.00 -0.07 0.03 0.03 0.24 -0.13 -0.05 -0.06 0.01 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 -0.04 10 1 0.02 -0.01 0.00 0.00 0.01 0.01 0.43 0.07 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 -0.04 12 1 0.02 0.01 0.00 0.00 0.01 -0.01 0.43 -0.07 -0.01 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 14 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 -0.03 0.21 0.02 0.14 -0.11 -0.11 -0.05 0.00 0.02 19 1 0.05 -0.34 0.25 -0.17 0.30 0.19 -0.13 0.16 0.09 20 1 -0.21 -0.37 -0.16 -0.26 0.35 0.10 -0.08 0.10 0.05 21 6 -0.03 -0.21 0.02 -0.14 -0.11 0.11 -0.05 0.00 0.02 22 1 0.05 0.34 0.25 0.17 0.30 -0.19 -0.13 -0.16 0.09 23 1 -0.21 0.37 -0.16 0.26 0.35 -0.10 -0.08 -0.10 0.05 49 50 51 A A A Frequencies -- 1544.9554 1672.4977 1695.3794 Red. masses -- 4.5390 9.5412 8.4343 Frc consts -- 6.3832 15.7248 14.2835 IR Inten -- 2.8012 13.5528 18.2361 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 2 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.13 -0.34 3 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 4 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 5 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 6 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 7 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 8 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 9 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.01 0.00 10 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 11 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 12 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 19 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 20 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 21 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 22 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 23 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 52 53 54 A A A Frequencies -- 2099.3510 2175.7806 2985.5531 Red. masses -- 13.1578 12.8776 1.0862 Frc consts -- 34.1667 35.9181 5.7043 IR Inten -- 616.7940 199.8003 0.5080 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 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.04 -0.03 0.06 0.01 -0.04 0.00 0.00 0.00 10 1 0.00 0.02 0.03 0.02 0.07 -0.03 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 0.06 -0.01 -0.04 0.00 0.00 0.00 12 1 0.00 0.02 -0.03 0.02 -0.07 -0.03 0.00 0.00 0.00 13 6 -0.27 0.49 0.17 -0.24 0.53 0.15 0.00 0.00 0.00 14 6 0.27 0.49 -0.17 -0.24 -0.53 0.15 0.00 0.00 0.00 15 8 -0.15 -0.34 0.10 0.14 0.31 -0.09 0.00 0.00 0.00 16 8 0.15 -0.34 -0.10 0.14 -0.31 -0.09 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 19 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.50 0.19 0.20 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 22 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.50 0.19 -0.20 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 55 56 57 A A A Frequencies -- 3008.0711 3078.3851 3079.2746 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8771 IR Inten -- 11.2900 6.3386 2.0285 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 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.04 0.00 0.05 -0.02 -0.02 0.03 0.02 0.03 -0.03 19 1 -0.51 -0.20 -0.21 0.34 0.12 0.17 -0.36 -0.13 -0.18 20 1 0.00 0.14 -0.36 -0.04 0.19 -0.55 0.04 -0.18 0.54 21 6 0.04 0.00 0.05 -0.02 0.02 0.03 -0.02 0.03 0.03 22 1 -0.51 0.20 -0.21 0.34 -0.12 0.17 0.36 -0.13 0.18 23 1 0.00 -0.14 -0.36 -0.04 -0.19 -0.55 -0.04 -0.18 -0.53 58 59 60 A A A Frequencies -- 3164.4632 3165.4306 3179.5150 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4201 IR Inten -- 49.6866 10.5003 46.0258 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 0.01 -0.05 0.01 0.00 0.01 0.00 2 6 -0.01 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 3 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.02 0.03 -0.04 4 6 -0.01 0.01 0.01 -0.01 0.00 0.01 -0.02 0.03 0.04 5 1 -0.09 0.68 -0.07 -0.09 0.67 -0.07 0.02 -0.16 0.02 6 1 0.09 0.68 0.07 -0.09 -0.67 -0.07 -0.02 -0.16 -0.02 7 1 -0.07 -0.08 0.12 0.08 0.10 -0.14 -0.31 -0.35 0.51 8 1 0.07 -0.08 -0.12 0.08 -0.10 -0.14 0.31 -0.35 -0.51 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8852 3220.1753 3226.9858 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5156 6.6018 6.6719 IR Inten -- 73.8728 52.8118 86.2492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.03 -0.04 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 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 6 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 7 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 8 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 9 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 10 1 -0.01 -0.02 0.02 0.27 0.42 -0.50 -0.27 -0.42 0.50 11 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 12 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.840112103.192652772.46220 X 0.99984 0.00000 -0.01763 Y 0.00000 1.00000 0.00000 Z 0.01763 0.00000 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04118 0.03124 Rotational constants (GHZ): 1.25780 0.85810 0.65095 1 imaginary frequencies ignored. Zero-point vibrational energy 485714.7 (Joules/Mol) 116.08859 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.83 160.77 163.45 239.38 270.56 (Kelvin) 319.09 347.38 489.67 564.42 643.89 708.42 790.83 839.09 864.10 975.28 1004.75 1053.64 1112.68 1151.49 1153.64 1265.66 1288.89 1401.37 1411.09 1414.18 1431.80 1523.29 1525.68 1541.47 1574.11 1582.00 1582.22 1676.84 1684.43 1700.65 1728.74 1732.43 1739.37 1784.69 1879.83 1921.74 2001.96 2002.04 2019.83 2026.14 2073.85 2129.45 2222.84 2406.35 2439.27 3020.49 3130.46 4295.54 4327.94 4429.10 4430.38 4552.95 4554.34 4574.61 4589.53 4633.11 4642.91 Zero-point correction= 0.184999 (Hartree/Particle) Thermal correction to Energy= 0.195188 Thermal correction to Enthalpy= 0.196132 Thermal correction to Gibbs Free Energy= 0.148855 Sum of electronic and zero-point Energies= 0.133494 Sum of electronic and thermal Energies= 0.143683 Sum of electronic and thermal Enthalpies= 0.144627 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.482 39.445 99.503 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.705 33.484 27.561 Vibration 1 0.597 1.972 4.379 Vibration 2 0.607 1.940 3.238 Vibration 3 0.607 1.938 3.206 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.247 Vibration 6 0.648 1.808 1.945 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.211 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.340056D-68 -68.468449 -157.654430 Total V=0 0.421674D+17 16.624977 38.280423 Vib (Bot) 0.351653D-82 -82.453885 -189.857087 Vib (Bot) 1 0.330663D+01 0.519386 1.195931 Vib (Bot) 2 0.183227D+01 0.262990 0.605556 Vib (Bot) 3 0.180146D+01 0.255624 0.588595 Vib (Bot) 4 0.121265D+01 0.083737 0.192811 Vib (Bot) 5 0.106505D+01 0.027370 0.063022 Vib (Bot) 6 0.891222D+00 -0.050014 -0.115161 Vib (Bot) 7 0.811587D+00 -0.090665 -0.208764 Vib (Bot) 8 0.545467D+00 -0.263231 -0.606112 Vib (Bot) 9 0.456894D+00 -0.340184 -0.783304 Vib (Bot) 10 0.383957D+00 -0.415718 -0.957226 Vib (Bot) 11 0.336049D+00 -0.473598 -1.090499 Vib (Bot) 12 0.285604D+00 -0.544236 -1.253150 Vib (Bot) 13 0.260449D+00 -0.584278 -1.345350 Vib (Bot) 14 0.248476D+00 -0.604715 -1.392408 Vib (V=0) 0.436054D+03 2.639540 6.077766 Vib (V=0) 1 0.384422D+01 0.584809 1.346572 Vib (V=0) 2 0.239927D+01 0.380079 0.875163 Vib (V=0) 3 0.236956D+01 0.374667 0.862703 Vib (V=0) 4 0.181169D+01 0.258084 0.594260 Vib (V=0) 5 0.167658D+01 0.224423 0.516754 Vib (V=0) 6 0.152190D+01 0.182386 0.419959 Vib (V=0) 7 0.145324D+01 0.162338 0.373798 Vib (V=0) 8 0.123996D+01 0.093406 0.215076 Vib (V=0) 9 0.117731D+01 0.070892 0.163234 Vib (V=0) 10 0.113041D+01 0.053238 0.122585 Vib (V=0) 11 0.110244D+01 0.042353 0.097522 Vib (V=0) 12 0.107582D+01 0.031740 0.073084 Vib (V=0) 13 0.106377D+01 0.026847 0.061817 Vib (V=0) 14 0.105834D+01 0.024624 0.056699 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103543D+07 6.015121 13.850327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000413 0.000000252 0.000000199 2 6 0.000000315 -0.000000101 -0.000000801 3 6 0.000000142 -0.000000158 -0.000000513 4 6 -0.000000370 -0.000000203 0.000000090 5 1 0.000000066 -0.000000126 -0.000000149 6 1 -0.000000109 0.000000132 -0.000000058 7 1 0.000000059 0.000000104 0.000000249 8 1 -0.000000049 -0.000000097 -0.000000114 9 6 -0.000000453 -0.000000051 -0.000000325 10 1 0.000000365 0.000000391 0.000000086 11 6 -0.000000277 -0.000000350 0.000000548 12 1 -0.000000114 0.000000548 0.000000295 13 6 -0.000000223 -0.000000098 0.000000118 14 6 -0.000000028 0.000000429 -0.000000174 15 8 0.000000027 0.000000205 -0.000000087 16 8 -0.000000022 -0.000000104 0.000000149 17 8 0.000000326 -0.000000345 0.000000191 18 6 -0.000000584 -0.000000511 -0.000000431 19 1 -0.000000033 -0.000000079 0.000000090 20 1 0.000000263 0.000000209 0.000000050 21 6 0.000000958 -0.000000177 0.000000921 22 1 -0.000000147 0.000000199 -0.000000087 23 1 -0.000000524 -0.000000070 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000958 RMS 0.000000318 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001824 RMS 0.000000337 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 --- -0.36652 0.00118 0.00470 0.00740 0.01023 Eigenvalues --- 0.01039 0.01357 0.01486 0.01537 0.01949 Eigenvalues --- 0.02045 0.02413 0.02871 0.02949 0.03332 Eigenvalues --- 0.03703 0.03807 0.04419 0.04560 0.04716 Eigenvalues --- 0.05968 0.06478 0.06480 0.07628 0.08326 Eigenvalues --- 0.09007 0.09311 0.10918 0.11161 0.11290 Eigenvalues --- 0.11721 0.12884 0.15486 0.15635 0.17264 Eigenvalues --- 0.18791 0.18810 0.23823 0.25816 0.28820 Eigenvalues --- 0.31359 0.32030 0.32157 0.32997 0.34177 Eigenvalues --- 0.34848 0.35595 0.36160 0.36408 0.36552 Eigenvalues --- 0.38416 0.39528 0.41523 0.42241 0.42748 Eigenvalues --- 0.45066 0.48044 0.58088 0.62918 0.69960 Eigenvalues --- 0.88142 1.17467 1.18804 Eigenvectors required to have negative eigenvalues: A41 A34 R11 R7 R1 1 0.33306 0.33306 -0.28730 0.24673 -0.24260 R4 A16 A20 D47 D59 1 -0.24260 0.17360 0.17359 -0.16786 0.16786 Angle between quadratic step and forces= 75.93 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000609 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 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R2 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R3 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R4 2.63249 0.00000 0.00000 0.00000 0.00000 2.63249 R5 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R6 2.81670 0.00000 0.00000 0.00000 0.00000 2.81670 R7 2.64040 0.00000 0.00000 0.00000 0.00000 2.64040 R8 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R9 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R10 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R11 2.66166 0.00000 0.00000 0.00000 0.00000 2.66166 R12 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R13 4.21773 0.00000 0.00000 0.00002 0.00002 4.21775 R14 2.06534 0.00000 0.00000 0.00000 0.00000 2.06534 R15 2.81424 0.00000 0.00000 0.00000 0.00000 2.81424 R16 4.21778 0.00000 0.00000 -0.00003 -0.00003 4.21775 R17 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R18 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R19 2.30654 0.00000 0.00000 0.00000 0.00000 2.30654 R20 2.66255 0.00000 0.00000 0.00000 0.00000 2.66255 R21 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R22 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R23 2.87799 0.00000 0.00000 0.00000 0.00000 2.87799 R24 2.12805 0.00000 0.00000 0.00000 0.00000 2.12805 R25 2.12109 0.00000 0.00000 0.00000 0.00000 2.12108 A1 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A2 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A3 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A4 2.09392 0.00000 0.00000 0.00000 0.00000 2.09392 A5 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A6 2.02907 0.00000 0.00000 0.00000 0.00000 2.02907 A7 2.06326 0.00000 0.00000 0.00000 0.00000 2.06326 A8 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A9 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A10 2.06327 0.00000 0.00000 0.00000 0.00000 2.06326 A11 2.10716 0.00000 0.00000 0.00000 0.00000 2.10716 A12 2.10013 0.00000 0.00000 0.00000 0.00000 2.10013 A13 2.20170 0.00000 0.00000 0.00000 0.00000 2.20170 A14 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A15 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A16 1.82552 0.00000 0.00000 0.00000 0.00000 1.82552 A17 2.20171 0.00000 0.00000 0.00000 0.00000 2.20170 A18 1.86748 0.00000 0.00000 0.00000 0.00000 1.86748 A19 2.10329 0.00000 0.00000 0.00000 0.00000 2.10329 A20 1.82551 0.00000 0.00000 0.00001 0.00001 1.82552 A21 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A22 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A23 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A24 2.35203 0.00000 0.00000 0.00000 0.00000 2.35203 A25 1.90272 0.00000 0.00000 0.00000 0.00000 1.90272 A26 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A27 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A28 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A29 1.92130 0.00000 0.00000 0.00000 0.00000 1.92130 A30 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A31 1.85771 0.00000 0.00000 0.00000 0.00000 1.85771 A32 1.90378 0.00000 0.00000 0.00000 0.00000 1.90377 A33 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A34 1.74429 0.00000 0.00000 -0.00001 -0.00001 1.74428 A35 1.98200 0.00000 0.00000 0.00000 0.00000 1.98199 A36 1.87546 0.00000 0.00000 0.00000 0.00000 1.87546 A37 1.92131 0.00000 0.00000 0.00000 0.00000 1.92130 A38 1.90377 0.00000 0.00000 0.00000 0.00000 1.90377 A39 1.91890 0.00000 0.00000 0.00000 0.00000 1.91890 A40 1.85770 0.00000 0.00000 0.00000 0.00000 1.85771 A41 1.74428 0.00000 0.00000 0.00000 0.00000 1.74428 D1 2.95358 0.00000 0.00000 0.00000 0.00000 2.95357 D2 -0.01845 0.00000 0.00000 0.00000 0.00000 -0.01845 D3 -0.58778 0.00000 0.00000 0.00001 0.00001 -0.58778 D4 2.72338 0.00000 0.00000 0.00001 0.00001 2.72339 D5 -1.54484 0.00000 0.00000 0.00000 0.00000 -1.54484 D6 2.72214 0.00000 0.00000 0.00000 0.00000 2.72214 D7 0.56221 0.00000 0.00000 0.00000 0.00000 0.56220 D8 1.21134 0.00000 0.00000 0.00001 0.00001 1.21134 D9 -0.80487 0.00000 0.00000 0.00001 0.00001 -0.80486 D10 -2.96480 0.00000 0.00000 0.00000 0.00000 -2.96480 D11 -2.95358 0.00000 0.00000 0.00000 0.00000 -2.95357 D12 0.01844 0.00000 0.00000 0.00000 0.00000 0.01845 D13 0.58777 0.00000 0.00000 0.00000 0.00000 0.58778 D14 -2.72339 0.00000 0.00000 0.00001 0.00001 -2.72339 D15 -0.56220 0.00000 0.00000 0.00000 0.00000 -0.56220 D16 1.54485 0.00000 0.00000 0.00000 0.00000 1.54484 D17 -2.72214 0.00000 0.00000 0.00000 0.00000 -2.72214 D18 2.96479 0.00000 0.00000 0.00000 0.00000 2.96480 D19 -1.21134 0.00000 0.00000 0.00000 0.00000 -1.21134 D20 0.80485 0.00000 0.00000 0.00000 0.00000 0.80486 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 2.97274 0.00000 0.00000 -0.00001 -0.00001 2.97273 D23 -2.97272 0.00000 0.00000 -0.00001 -0.00001 -2.97273 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D25 -1.25824 0.00000 0.00000 0.00001 0.00001 -1.25822 D26 2.43686 0.00000 0.00000 0.00000 0.00000 2.43687 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.64824 0.00000 0.00000 -0.00001 -0.00001 -2.64825 D29 2.64824 0.00000 0.00000 0.00001 0.00001 2.64825 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.44409 0.00000 0.00000 0.00000 0.00000 -0.44409 D32 2.68735 0.00000 0.00000 0.00000 0.00000 2.68735 D33 -3.12577 0.00000 0.00000 -0.00001 -0.00001 -3.12578 D34 0.00567 0.00000 0.00000 -0.00001 -0.00001 0.00566 D35 -0.35137 0.00000 0.00000 -0.00001 -0.00001 -0.35138 D36 1.25822 0.00000 0.00000 0.00000 0.00000 1.25822 D37 -2.43687 0.00000 0.00000 0.00001 0.00001 -2.43687 D38 3.12578 0.00000 0.00000 0.00000 0.00000 3.12578 D39 -0.00566 0.00000 0.00000 0.00000 0.00000 -0.00566 D40 0.44409 0.00000 0.00000 0.00000 0.00000 0.44409 D41 -2.68735 0.00000 0.00000 0.00000 0.00000 -2.68735 D42 0.35138 0.00000 0.00000 -0.00001 -0.00001 0.35138 D43 -0.00921 0.00000 0.00000 0.00000 0.00000 -0.00921 D44 3.12434 0.00000 0.00000 0.00001 0.00001 3.12435 D45 0.00921 0.00000 0.00000 0.00000 0.00000 0.00921 D46 -3.12434 0.00000 0.00000 0.00000 0.00000 -3.12435 D47 -0.58997 0.00000 0.00000 0.00000 0.00000 -0.58997 D48 -2.61735 0.00000 0.00000 0.00000 0.00000 -2.61735 D49 1.60620 0.00000 0.00000 0.00000 0.00000 1.60620 D50 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 -2.09103 0.00000 0.00000 0.00000 0.00000 -2.09103 D52 2.16125 0.00000 0.00000 0.00000 0.00000 2.16125 D53 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -2.03090 0.00000 0.00000 -0.00001 -0.00001 -2.03091 D56 -2.16124 0.00000 0.00000 0.00000 0.00000 -2.16125 D57 2.03091 0.00000 0.00000 0.00000 0.00000 2.03091 D58 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D59 0.58997 0.00000 0.00000 0.00000 0.00000 0.58997 D60 -1.60621 0.00000 0.00000 0.00000 0.00000 -1.60620 D61 2.61734 0.00000 0.00000 0.00000 0.00000 2.61735 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000006 0.000040 YES Predicted change in Energy=-2.471692D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3931 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1024 -DE/DX = 0.0 ! ! R3 R(1,18) 1.4905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1024 -DE/DX = 0.0 ! ! R6 R(2,21) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3972 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1006 -DE/DX = 0.0 ! ! R9 R(4,8) 1.1006 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0929 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4085 -DE/DX = 0.0 ! ! R12 R(9,13) 1.4892 -DE/DX = 0.0 ! ! R13 R(10,20) 2.2319 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0929 -DE/DX = 0.0 ! ! R15 R(11,14) 1.4892 -DE/DX = 0.0 ! ! R16 R(12,23) 2.232 -DE/DX = 0.0 ! ! R17 R(13,16) 1.2206 -DE/DX = 0.0 ! ! R18 R(13,17) 1.409 -DE/DX = 0.0 ! ! R19 R(14,15) 1.2206 -DE/DX = 0.0 ! ! R20 R(14,17) 1.409 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1261 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1224 -DE/DX = 0.0 ! ! R23 R(18,21) 1.523 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1261 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1224 -DE/DX = 0.0 ! ! A1 A(4,1,5) 119.9726 -DE/DX = 0.0 ! ! A2 A(4,1,18) 119.9214 -DE/DX = 0.0 ! ! A3 A(5,1,18) 116.2572 -DE/DX = 0.0 ! ! A4 A(3,2,6) 119.9729 -DE/DX = 0.0 ! ! A5 A(3,2,21) 119.9214 -DE/DX = 0.0 ! ! A6 A(6,2,21) 116.2572 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.2163 -DE/DX = 0.0 ! ! A8 A(2,3,7) 120.7315 -DE/DX = 0.0 ! ! A9 A(4,3,7) 120.3283 -DE/DX = 0.0 ! ! A10 A(1,4,3) 118.2164 -DE/DX = 0.0 ! ! A11 A(1,4,8) 120.7315 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.3283 -DE/DX = 0.0 ! ! A13 A(10,9,11) 126.1482 -DE/DX = 0.0 ! ! A14 A(10,9,13) 120.5095 -DE/DX = 0.0 ! ! A15 A(11,9,13) 106.9985 -DE/DX = 0.0 ! ! A16 A(9,10,20) 104.5944 -DE/DX = 0.0 ! ! A17 A(9,11,12) 126.1485 -DE/DX = 0.0 ! ! A18 A(9,11,14) 106.9985 -DE/DX = 0.0 ! ! A19 A(12,11,14) 120.5094 -DE/DX = 0.0 ! ! A20 A(11,12,23) 104.5941 -DE/DX = 0.0 ! ! A21 A(9,13,16) 134.7615 -DE/DX = 0.0 ! ! A22 A(9,13,17) 109.0179 -DE/DX = 0.0 ! ! A23 A(16,13,17) 116.2183 -DE/DX = 0.0 ! ! A24 A(11,14,15) 134.7616 -DE/DX = 0.0 ! ! A25 A(11,14,17) 109.0179 -DE/DX = 0.0 ! ! A26 A(15,14,17) 116.2183 -DE/DX = 0.0 ! ! A27 A(13,17,14) 107.9643 -DE/DX = 0.0 ! ! A28 A(1,18,19) 107.4561 -DE/DX = 0.0 ! ! A29 A(1,18,20) 110.0825 -DE/DX = 0.0 ! ! A30 A(1,18,21) 113.5597 -DE/DX = 0.0 ! ! A31 A(19,18,20) 106.4388 -DE/DX = 0.0 ! ! A32 A(19,18,21) 109.0784 -DE/DX = 0.0 ! ! A33 A(20,18,21) 109.9446 -DE/DX = 0.0 ! ! A34 A(10,20,18) 99.9406 -DE/DX = 0.0 ! ! A35 A(2,21,18) 113.56 -DE/DX = 0.0 ! ! A36 A(2,21,22) 107.456 -DE/DX = 0.0 ! ! A37 A(2,21,23) 110.0828 -DE/DX = 0.0 ! ! A38 A(18,21,22) 109.0782 -DE/DX = 0.0 ! ! A39 A(18,21,23) 109.9446 -DE/DX = 0.0 ! ! A40 A(22,21,23) 106.4385 -DE/DX = 0.0 ! ! A41 A(12,23,21) 99.9399 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) 169.2275 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) -1.057 -DE/DX = 0.0 ! ! D3 D(18,1,4,3) -33.6774 -DE/DX = 0.0 ! ! D4 D(18,1,4,8) 156.0381 -DE/DX = 0.0 ! ! D5 D(4,1,18,19) -88.513 -DE/DX = 0.0 ! ! D6 D(4,1,18,20) 155.9671 -DE/DX = 0.0 ! ! D7 D(4,1,18,21) 32.2121 -DE/DX = 0.0 ! ! D8 D(5,1,18,19) 69.4044 -DE/DX = 0.0 ! ! D9 D(5,1,18,20) -46.1155 -DE/DX = 0.0 ! ! D10 D(5,1,18,21) -169.8705 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -169.2274 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 1.0568 -DE/DX = 0.0 ! ! D13 D(21,2,3,4) 33.6769 -DE/DX = 0.0 ! ! D14 D(21,2,3,7) -156.0389 -DE/DX = 0.0 ! ! D15 D(3,2,21,18) -32.2119 -DE/DX = 0.0 ! ! D16 D(3,2,21,22) 88.5132 -DE/DX = 0.0 ! ! D17 D(3,2,21,23) -155.9674 -DE/DX = 0.0 ! ! D18 D(6,2,21,18) 169.8701 -DE/DX = 0.0 ! ! D19 D(6,2,21,22) -69.4048 -DE/DX = 0.0 ! ! D20 D(6,2,21,23) 46.1146 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) 0.0003 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 170.3254 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) -170.3245 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 0.0006 -DE/DX = 0.0 ! ! D25 D(11,9,10,20) -72.0917 -DE/DX = 0.0 ! ! D26 D(13,9,10,20) 139.6219 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) 0.0001 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) -151.7332 -DE/DX = 0.0 ! ! D29 D(13,9,11,12) 151.7331 -DE/DX = 0.0 ! ! D30 D(13,9,11,14) -0.0002 -DE/DX = 0.0 ! ! D31 D(10,9,13,16) -25.4444 -DE/DX = 0.0 ! ! D32 D(10,9,13,17) 153.9736 -DE/DX = 0.0 ! ! D33 D(11,9,13,16) -179.0934 -DE/DX = 0.0 ! ! D34 D(11,9,13,17) 0.3247 -DE/DX = 0.0 ! ! D35 D(9,10,20,18) -20.1319 -DE/DX = 0.0 ! ! D36 D(9,11,12,23) 72.0908 -DE/DX = 0.0 ! ! D37 D(14,11,12,23) -139.6225 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 179.0937 -DE/DX = 0.0 ! ! D39 D(9,11,14,17) -0.3243 -DE/DX = 0.0 ! ! D40 D(12,11,14,15) 25.4444 -DE/DX = 0.0 ! ! D41 D(12,11,14,17) -153.9736 -DE/DX = 0.0 ! ! D42 D(11,12,23,21) 20.1326 -DE/DX = 0.0 ! ! D43 D(9,13,17,14) -0.5278 -DE/DX = 0.0 ! ! D44 D(16,13,17,14) 179.0116 -DE/DX = 0.0 ! ! D45 D(11,14,17,13) 0.5276 -DE/DX = 0.0 ! ! D46 D(15,14,17,13) -179.0118 -DE/DX = 0.0 ! ! D47 D(1,18,20,10) -33.8029 -DE/DX = 0.0 ! ! D48 D(19,18,20,10) -149.9629 -DE/DX = 0.0 ! ! D49 D(21,18,20,10) 92.0285 -DE/DX = 0.0 ! ! D50 D(1,18,21,2) -0.0001 -DE/DX = 0.0 ! ! D51 D(1,18,21,22) -119.8074 -DE/DX = 0.0 ! ! D52 D(1,18,21,23) 123.8306 -DE/DX = 0.0 ! ! D53 D(19,18,21,2) 119.8074 -DE/DX = 0.0 ! ! D54 D(19,18,21,22) 0.0 -DE/DX = 0.0 ! ! D55 D(19,18,21,23) -116.3619 -DE/DX = 0.0 ! ! D56 D(20,18,21,2) -123.8302 -DE/DX = 0.0 ! ! D57 D(20,18,21,22) 116.3625 -DE/DX = 0.0 ! ! D58 D(20,18,21,23) 0.0005 -DE/DX = 0.0 ! ! D59 D(2,21,23,12) 33.803 -DE/DX = 0.0 ! ! D60 D(18,21,23,12) -92.029 -DE/DX = 0.0 ! ! D61 D(22,21,23,12) 149.9628 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RAM1|ZDO|C10H10O3|PN813|15-Oct-201 5|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Ti tle Card Required||0,1|C,-3.815840812,6.3445704833,-1.6138852675|C,-4. 3678702983,4.0401648556,-0.2896540573|C,-5.3708770281,5.0023248153,-0. 383570204|C,-5.0867300277,6.1884708477,-1.0651882471|H,-3.6127774967,7 .1797332177,-2.3041597195|H,-4.6069191206,3.0297423199,0.0806325615|H, -6.4019790887,4.7718745,-0.0751703099|H,-5.891785184,6.9016308393,-1.2 99022338|C,-3.9790721078,4.768721002,-3.085604387|H,-3.0040580711,5.06 95458384,-3.4771978168|C,-4.2655128223,3.5730265005,-2.3985031747|H,-3 .5527198652,2.7792643393,-2.1610938792|C,-5.2318687632,5.1859808458,-3 .7742258707|C,-5.6953914588,3.251098114,-2.6623467813|O,-6.4468738663, 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:53:05 2015.