Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9760. 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 11-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.56777 1.46261 1.40288 H -4.00804 1.45174 0.42772 C -2.8229 2.57772 1.51568 H -2.88665 3.14638 0.61155 C -4.75607 1.30283 2.49809 H -5.30754 0.3978 2.35076 C -3.35114 3.38771 2.65874 H -2.70885 4.2179 2.86645 C -4.70867 3.86772 2.11256 C -5.58144 2.53996 2.09824 C -4.12374 1.25056 4.60461 C -3.36502 2.27541 4.5568 H -4.66941 4.37644 1.17205 H -5.93394 2.37566 1.10142 C -3.5799 3.10356 5.46812 C -4.92861 1.35139 5.55566 O -4.47623 2.45901 6.40625 O -3.07247 4.2421 5.64077 O -5.9063 0.62719 5.87694 H -1.80341 2.31236 1.70315 H -2.91831 0.61654 1.48822 H -2.36814 1.91513 4.70281 H -3.52002 0.38085 4.75964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3457 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.6239 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.4972 calculate D2E/DX2 analytically ! ! R7 R(3,20) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.54 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.54 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.2 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.589 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.276 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.25 calculate D2E/DX2 analytically ! ! R19 R(11,23) 1.07 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.25 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.07 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4488 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.2584 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.468 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.2584 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.2135 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 108.2135 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 108.3252 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 115.469 calculate D2E/DX2 analytically ! ! A5 A(3,1,21) 108.2135 calculate D2E/DX2 analytically ! ! A6 A(5,1,21) 108.2135 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 109.6677 calculate D2E/DX2 analytically ! ! A8 A(1,3,7) 108.4808 calculate D2E/DX2 analytically ! ! A9 A(1,3,20) 109.6677 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 109.6677 calculate D2E/DX2 analytically ! ! A11 A(4,3,20) 109.6706 calculate D2E/DX2 analytically ! ! A12 A(7,3,20) 109.6677 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 111.5616 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 97.9345 calculate D2E/DX2 analytically ! ! A15 A(1,5,11) 115.9627 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 111.5616 calculate D2E/DX2 analytically ! ! A17 A(6,5,11) 105.0625 calculate D2E/DX2 analytically ! ! A18 A(10,5,11) 114.9445 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 110.8645 calculate D2E/DX2 analytically ! ! A20 A(3,7,9) 102.056 calculate D2E/DX2 analytically ! ! A21 A(3,7,12) 112.7909 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 110.8645 calculate D2E/DX2 analytically ! ! A23 A(8,7,12) 103.2138 calculate D2E/DX2 analytically ! ! A24 A(9,7,12) 117.2591 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 103.116 calculate D2E/DX2 analytically ! ! A26 A(7,9,13) 115.315 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 114.1737 calculate D2E/DX2 analytically ! ! A28 A(5,10,9) 111.9961 calculate D2E/DX2 analytically ! ! A29 A(5,10,14) 107.1628 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 108.5213 calculate D2E/DX2 analytically ! ! A31 A(5,11,12) 96.6578 calculate D2E/DX2 analytically ! ! A32 A(5,11,16) 122.7876 calculate D2E/DX2 analytically ! ! A33 A(5,11,23) 108.6759 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 110.2779 calculate D2E/DX2 analytically ! ! A35 A(12,11,23) 108.8304 calculate D2E/DX2 analytically ! ! A36 A(16,11,23) 108.5802 calculate D2E/DX2 analytically ! ! A37 A(7,12,11) 116.2408 calculate D2E/DX2 analytically ! ! A38 A(7,12,15) 107.1646 calculate D2E/DX2 analytically ! ! A39 A(7,12,22) 106.385 calculate D2E/DX2 analytically ! ! A40 A(11,12,15) 113.7394 calculate D2E/DX2 analytically ! ! A41 A(11,12,22) 106.1653 calculate D2E/DX2 analytically ! ! A42 A(15,12,22) 106.484 calculate D2E/DX2 analytically ! ! A43 A(12,15,17) 106.481 calculate D2E/DX2 analytically ! ! A44 A(12,15,18) 129.0592 calculate D2E/DX2 analytically ! ! A45 A(17,15,18) 124.2738 calculate D2E/DX2 analytically ! ! A46 A(11,16,17) 107.6557 calculate D2E/DX2 analytically ! ! A47 A(11,16,19) 130.3976 calculate D2E/DX2 analytically ! ! A48 A(17,16,19) 121.7163 calculate D2E/DX2 analytically ! ! A49 A(15,17,16) 98.6924 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.7277 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 120.4836 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) -119.7604 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -120.6845 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) -0.9285 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,20) 118.8274 calculate D2E/DX2 analytically ! ! D7 D(21,1,3,4) 117.9033 calculate D2E/DX2 analytically ! ! D8 D(21,1,3,7) -122.3407 calculate D2E/DX2 analytically ! ! D9 D(21,1,3,20) -2.5847 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) 58.5445 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,10) -58.4591 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,11) 178.7565 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,6) 179.9567 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,10) 62.9531 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,11) -59.8314 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,6) -58.6311 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,10) -175.6347 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,11) 61.5808 calculate D2E/DX2 analytically ! ! D19 D(1,3,7,8) 172.4406 calculate D2E/DX2 analytically ! ! D20 D(1,3,7,9) -69.4501 calculate D2E/DX2 analytically ! ! D21 D(1,3,7,12) 57.2587 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,8) -67.8034 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,9) 50.3058 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,12) 177.0146 calculate D2E/DX2 analytically ! ! D25 D(20,3,7,8) 52.6846 calculate D2E/DX2 analytically ! ! D26 D(20,3,7,9) 170.7939 calculate D2E/DX2 analytically ! ! D27 D(20,3,7,12) -62.4973 calculate D2E/DX2 analytically ! ! D28 D(1,5,10,9) -54.7688 calculate D2E/DX2 analytically ! ! D29 D(1,5,10,14) 64.1335 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,9) -171.7724 calculate D2E/DX2 analytically ! ! D31 D(6,5,10,14) -52.8701 calculate D2E/DX2 analytically ! ! D32 D(11,5,10,9) 68.7575 calculate D2E/DX2 analytically ! ! D33 D(11,5,10,14) -172.3402 calculate D2E/DX2 analytically ! ! D34 D(1,5,11,12) 48.636 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,16) 167.9924 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,23) -63.8511 calculate D2E/DX2 analytically ! ! D37 D(6,5,11,12) 172.301 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,16) -68.3426 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,23) 59.8139 calculate D2E/DX2 analytically ! ! D40 D(10,5,11,12) -64.6809 calculate D2E/DX2 analytically ! ! D41 D(10,5,11,16) 54.6755 calculate D2E/DX2 analytically ! ! D42 D(10,5,11,23) -177.168 calculate D2E/DX2 analytically ! ! D43 D(3,7,9,10) 70.8434 calculate D2E/DX2 analytically ! ! D44 D(3,7,9,13) -54.281 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,10) -171.0474 calculate D2E/DX2 analytically ! ! D46 D(8,7,9,13) 63.8282 calculate D2E/DX2 analytically ! ! D47 D(12,7,9,10) -52.9111 calculate D2E/DX2 analytically ! ! D48 D(12,7,9,13) -178.0355 calculate D2E/DX2 analytically ! ! D49 D(3,7,12,11) -63.6219 calculate D2E/DX2 analytically ! ! D50 D(3,7,12,15) 167.9148 calculate D2E/DX2 analytically ! ! D51 D(3,7,12,22) 54.3137 calculate D2E/DX2 analytically ! ! D52 D(8,7,12,11) 176.6763 calculate D2E/DX2 analytically ! ! D53 D(8,7,12,15) 48.213 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,22) -65.388 calculate D2E/DX2 analytically ! ! D55 D(9,7,12,11) 54.4999 calculate D2E/DX2 analytically ! ! D56 D(9,7,12,15) -73.9634 calculate D2E/DX2 analytically ! ! D57 D(9,7,12,22) 172.4356 calculate D2E/DX2 analytically ! ! D58 D(7,9,10,5) -4.7484 calculate D2E/DX2 analytically ! ! D59 D(7,9,10,14) -122.8452 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,5) 121.1137 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,14) 3.0169 calculate D2E/DX2 analytically ! ! D62 D(5,11,12,7) 4.9641 calculate D2E/DX2 analytically ! ! D63 D(5,11,12,15) 130.1501 calculate D2E/DX2 analytically ! ! D64 D(5,11,12,22) -113.0922 calculate D2E/DX2 analytically ! ! D65 D(16,11,12,7) -123.6706 calculate D2E/DX2 analytically ! ! D66 D(16,11,12,15) 1.5153 calculate D2E/DX2 analytically ! ! D67 D(16,11,12,22) 118.2731 calculate D2E/DX2 analytically ! ! D68 D(23,11,12,7) 117.3241 calculate D2E/DX2 analytically ! ! D69 D(23,11,12,15) -117.4899 calculate D2E/DX2 analytically ! ! D70 D(23,11,12,22) -0.7322 calculate D2E/DX2 analytically ! ! D71 D(5,11,16,17) -125.1512 calculate D2E/DX2 analytically ! ! D72 D(5,11,16,19) 60.4109 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,17) -12.5063 calculate D2E/DX2 analytically ! ! D74 D(12,11,16,19) 173.0558 calculate D2E/DX2 analytically ! ! D75 D(23,11,16,17) 106.6513 calculate D2E/DX2 analytically ! ! D76 D(23,11,16,19) -67.7867 calculate D2E/DX2 analytically ! ! D77 D(7,12,15,17) 140.1873 calculate D2E/DX2 analytically ! ! D78 D(7,12,15,18) -44.6757 calculate D2E/DX2 analytically ! ! D79 D(11,12,15,17) 10.2932 calculate D2E/DX2 analytically ! ! D80 D(11,12,15,18) -174.5698 calculate D2E/DX2 analytically ! ! D81 D(22,12,15,17) -106.2786 calculate D2E/DX2 analytically ! ! D82 D(22,12,15,18) 68.8583 calculate D2E/DX2 analytically ! ! D83 D(12,15,17,16) -15.7708 calculate D2E/DX2 analytically ! ! D84 D(18,15,17,16) 168.7982 calculate D2E/DX2 analytically ! ! D85 D(11,16,17,15) 16.9581 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,15) -168.0198 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.567767 1.462610 1.402879 2 1 0 -4.008039 1.451743 0.427716 3 6 0 -2.822895 2.577716 1.515683 4 1 0 -2.886653 3.146376 0.611547 5 6 0 -4.756068 1.302834 2.498086 6 1 0 -5.307535 0.397804 2.350763 7 6 0 -3.351141 3.387710 2.658744 8 1 0 -2.708846 4.217899 2.866454 9 6 0 -4.708666 3.867724 2.112562 10 6 0 -5.581439 2.539963 2.098243 11 6 0 -4.123737 1.250559 4.604605 12 6 0 -3.365023 2.275412 4.556796 13 1 0 -4.669409 4.376438 1.172047 14 1 0 -5.933940 2.375656 1.101425 15 6 0 -3.579899 3.103555 5.468117 16 6 0 -4.928612 1.351394 5.555661 17 8 0 -4.476234 2.459009 6.406255 18 8 0 -3.072471 4.242098 5.640769 19 8 0 -5.906301 0.627186 5.876937 20 1 0 -1.803412 2.312363 1.703145 21 1 0 -2.918314 0.616544 1.488224 22 1 0 -2.368140 1.915126 4.702805 23 1 0 -3.520023 0.380849 4.759635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.345742 1.963684 0.000000 4 H 1.981209 2.040363 1.070000 0.000000 5 C 1.623904 2.206389 2.515471 3.233015 0.000000 6 H 2.249242 2.549037 3.409224 4.054650 1.070000 7 C 2.308709 3.026049 1.497239 2.113056 2.519194 8 H 3.235957 3.909855 2.127860 2.502874 3.581119 9 C 2.754973 3.027631 2.361465 2.468424 2.594134 10 C 2.387278 2.539779 2.819640 3.136857 1.540000 11 C 3.256550 4.183332 3.604854 4.590099 2.200000 12 C 3.263272 4.259249 3.103813 4.068464 2.668183 13 H 3.123667 3.089545 2.600596 2.237283 3.348571 14 H 2.554075 2.239776 3.145002 3.181186 2.118724 15 C 4.383950 5.321413 4.058485 4.905985 3.667023 16 C 4.371484 5.210888 4.717980 5.642324 3.062825 17 O 5.181882 6.080849 5.163847 6.047965 4.085197 18 O 5.092208 5.986425 4.455198 5.150553 4.620630 19 O 5.117018 5.829006 5.686167 6.571828 3.632654 20 H 1.981209 2.688451 1.070000 1.749450 3.220133 21 H 1.070000 1.734859 1.963684 2.677613 2.206389 22 H 3.540253 4.602215 3.286879 4.303861 3.307248 23 H 3.527081 4.488931 3.979377 5.025528 2.737238 6 7 8 9 10 6 H 0.000000 7 C 3.586345 0.000000 8 H 4.648897 1.070000 0.000000 9 C 3.529267 1.540000 2.165700 0.000000 10 C 2.174313 2.450932 3.414295 1.588989 0.000000 11 C 2.684842 2.991771 3.718628 3.660870 3.173218 12 C 3.487886 2.200000 2.657269 3.211714 3.320688 13 H 4.198345 2.219387 2.596143 1.070000 2.249951 14 H 2.421802 3.181249 4.112228 2.179441 1.070000 15 C 4.474786 2.832958 2.961274 3.621852 3.959779 16 C 3.365158 3.876484 4.513984 4.270272 3.713842 17 O 4.624570 4.021462 4.329844 4.524854 4.448258 18 O 5.531568 3.114499 2.798148 3.907113 4.662797 19 O 3.583998 4.950364 5.672737 5.109397 4.247680 20 H 4.045222 2.113056 2.409183 3.320733 3.805443 21 H 2.549548 3.039214 3.861755 3.763685 3.341242 22 H 4.058869 2.704252 2.964967 4.000007 4.183235 23 H 2.999692 3.671986 4.354893 4.536316 3.999277 11 12 13 14 15 11 C 0.000000 12 C 1.276031 0.000000 13 H 4.674541 4.191928 0.000000 14 H 4.100604 4.306852 2.367944 0.000000 15 C 2.115421 1.250000 4.611234 5.013915 0.000000 16 C 1.250000 2.072765 5.332368 4.679745 2.212862 17 O 2.197850 2.165409 5.577704 5.502098 1.448778 18 O 3.335880 2.264605 4.747392 5.681307 1.258400 19 O 2.277050 3.304166 6.141888 5.085610 3.422234 20 H 3.863910 3.253201 3.571612 4.174606 4.237559 21 H 3.401007 3.516749 4.159700 3.512561 4.739459 22 H 1.879737 1.070000 4.880589 5.088905 1.861834 23 H 1.070000 1.911685 5.491503 4.815470 2.814012 16 17 18 19 20 16 C 0.000000 17 O 1.467980 0.000000 18 O 3.436375 2.394979 0.000000 19 O 1.258400 2.383452 4.599343 0.000000 20 H 5.052941 5.411536 4.565004 6.090489 0.000000 21 H 4.596232 5.478030 5.514710 5.309329 2.040833 22 H 2.757023 2.764346 2.605888 3.944104 3.078096 23 H 1.886727 2.818589 3.985717 2.646387 4.002453 21 22 23 21 H 0.000000 22 H 3.510348 0.000000 23 H 3.334627 1.919394 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371933 -0.769361 -0.838898 2 1 0 -3.266746 -1.200944 -0.441474 3 6 0 -2.486192 0.569959 -0.774177 4 1 0 -3.426655 0.830370 -0.335297 5 6 0 -1.106123 -1.401549 -0.041948 6 1 0 -1.075915 -2.467156 -0.133976 7 6 0 -1.370957 1.101096 0.071912 8 1 0 -1.346941 2.170445 0.043343 9 6 0 -1.763292 0.598541 1.473736 10 6 0 -1.511220 -0.967463 1.378990 11 6 0 0.880794 -0.715116 -0.690769 12 6 0 0.616049 0.533122 -0.682549 13 1 0 -2.748070 0.865110 1.796311 14 1 0 -2.423783 -1.473554 1.615633 15 6 0 1.456170 1.221659 -0.063991 16 6 0 1.921944 -0.941461 -0.037107 17 8 0 2.576560 0.347484 0.217969 18 8 0 1.432559 2.451508 0.201501 19 8 0 2.455560 -2.031647 0.295038 20 1 0 -2.420731 0.984948 -1.758250 21 1 0 -2.292220 -1.048839 -1.868673 22 1 0 0.654016 0.852427 -1.703089 23 1 0 1.038164 -1.028131 -1.701787 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3160013 0.7115148 0.5617911 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 460.3419871842 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) = 0.480227625719 A.U. after 17 cycles NFock= 16 Conv=0.80D-08 -V/T= 1.0103 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.30D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.76D-03 Max=3.03D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.62D-04 Max=1.01D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.75D-04 Max=2.06D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=4.78D-05 Max=6.19D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.27D-05 Max=2.11D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.48D-06 Max=4.28D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=5.80D-07 Max=5.47D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 57 RMS=8.89D-08 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 23 RMS=1.83D-08 Max=2.93D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=3.68D-09 Max=4.58D-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 -- -1.65028 -1.49633 -1.42184 -1.35308 -1.28575 Alpha occ. eigenvalues -- -1.16736 -1.14311 -1.04001 -0.89317 -0.83704 Alpha occ. eigenvalues -- -0.82895 -0.79136 -0.70478 -0.69765 -0.66224 Alpha occ. eigenvalues -- -0.64667 -0.63343 -0.61324 -0.59950 -0.57259 Alpha occ. eigenvalues -- -0.55161 -0.52868 -0.52545 -0.50810 -0.49732 Alpha occ. eigenvalues -- -0.48486 -0.47316 -0.45866 -0.44261 -0.43023 Alpha occ. eigenvalues -- -0.42106 -0.41835 -0.35473 -0.34849 Alpha virt. eigenvalues -- -0.06254 -0.05092 -0.02595 0.03608 0.04111 Alpha virt. eigenvalues -- 0.07647 0.07949 0.09755 0.10859 0.10974 Alpha virt. eigenvalues -- 0.11769 0.12181 0.12427 0.12618 0.13483 Alpha virt. eigenvalues -- 0.13606 0.14002 0.14363 0.14758 0.14887 Alpha virt. eigenvalues -- 0.15241 0.15358 0.15420 0.16157 0.16628 Alpha virt. eigenvalues -- 0.18523 0.22299 0.22625 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170321 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.904204 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.167187 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.900995 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.965006 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873545 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.014338 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.876584 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.158083 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.186946 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.217678 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.210178 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.833571 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858200 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.672201 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.670536 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.257648 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.287940 19 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.273686 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.893358 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.902089 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.856434 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.849273 Mulliken charges: 1 1 C -0.170321 2 H 0.095796 3 C -0.167187 4 H 0.099005 5 C 0.034994 6 H 0.126455 7 C -0.014338 8 H 0.123416 9 C -0.158083 10 C -0.186946 11 C -0.217678 12 C -0.210178 13 H 0.166429 14 H 0.141800 15 C 0.327799 16 C 0.329464 17 O -0.257648 18 O -0.287940 19 O -0.273686 20 H 0.106642 21 H 0.097911 22 H 0.143566 23 H 0.150727 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023386 3 C 0.038460 5 C 0.161449 7 C 0.109078 9 C 0.008346 10 C -0.045146 11 C -0.066951 12 C -0.066612 15 C 0.327799 16 C 0.329464 17 O -0.257648 18 O -0.287940 19 O -0.273686 APT charges: 1 1 C -0.170321 2 H 0.095796 3 C -0.167187 4 H 0.099005 5 C 0.034994 6 H 0.126455 7 C -0.014338 8 H 0.123416 9 C -0.158083 10 C -0.186946 11 C -0.217678 12 C -0.210178 13 H 0.166429 14 H 0.141800 15 C 0.327799 16 C 0.329464 17 O -0.257648 18 O -0.287940 19 O -0.273686 20 H 0.106642 21 H 0.097911 22 H 0.143566 23 H 0.150727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.023386 3 C 0.038460 5 C 0.161449 7 C 0.109078 9 C 0.008346 10 C -0.045146 11 C -0.066951 12 C -0.066612 15 C 0.327799 16 C 0.329464 17 O -0.257648 18 O -0.287940 19 O -0.273686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9507 Y= -1.1077 Z= -3.4000 Tot= 8.7178 N-N= 4.603419871842D+02 E-N=-8.219222103542D+02 KE=-4.683795890753D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.013 -12.851 116.916 -11.591 2.461 52.762 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 -0.111854870 -0.156105190 0.044795542 2 1 -0.029191434 -0.013568201 -0.034809684 3 6 0.070630451 0.110509866 0.058022679 4 1 0.007570804 0.032841707 -0.035152080 5 6 -0.009267528 0.055570506 -0.011856750 6 1 -0.005025472 -0.022519971 0.012994163 7 6 -0.043327285 0.049109568 0.023385295 8 1 0.016304188 0.014551227 0.025883035 9 6 -0.037882350 -0.205251228 0.032611330 10 6 0.151276126 0.095841536 0.015829212 11 6 0.022051041 -0.229679021 -0.319823043 12 6 0.230942854 0.047713984 -0.322421504 13 1 -0.014907074 0.032638556 0.002940178 14 1 -0.043478386 0.001329694 -0.006705028 15 6 -0.024145038 0.294583294 0.241722093 16 6 -0.290381468 -0.030030802 0.264732942 17 8 -0.026014965 0.014994964 0.003848407 18 8 -0.036163014 -0.037284534 0.022947905 19 8 0.034395298 0.046344665 0.012075804 20 1 0.047223551 -0.000339668 0.006871186 21 1 0.015106250 -0.044068297 0.004558588 22 1 0.064673324 0.002077149 -0.022798019 23 1 0.011464997 -0.059259803 -0.019652252 ------------------------------------------------------------------- Cartesian Forces: Max 0.322421504 RMS 0.107087055 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.360855253 RMS 0.055878142 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02570 -0.00654 -0.00030 0.00188 0.00639 Eigenvalues --- 0.01073 0.01198 0.01386 0.01433 0.01692 Eigenvalues --- 0.02202 0.02450 0.02744 0.02813 0.03199 Eigenvalues --- 0.03549 0.03594 0.03822 0.03918 0.04026 Eigenvalues --- 0.04450 0.04736 0.04799 0.05006 0.05253 Eigenvalues --- 0.05980 0.06437 0.06746 0.06857 0.07357 Eigenvalues --- 0.07985 0.08885 0.10266 0.11452 0.12988 Eigenvalues --- 0.13774 0.14649 0.16709 0.18198 0.18595 Eigenvalues --- 0.18950 0.22771 0.24768 0.26590 0.31487 Eigenvalues --- 0.39306 0.39881 0.40064 0.40220 0.40620 Eigenvalues --- 0.40967 0.41630 0.41923 0.43177 0.43632 Eigenvalues --- 0.44140 0.49973 0.79564 0.88160 0.93490 Eigenvalues --- 0.96186 1.13515 1.29043 Eigenvectors required to have negative eigenvalues: R10 R13 D71 D69 D65 1 0.65996 0.56631 0.13294 -0.11663 0.11470 D41 D72 D67 D63 D75 1 -0.10982 0.10411 0.10317 -0.10233 0.09122 RFO step: Lambda0=7.397337556D-02 Lambda=-4.01199531D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.04873935 RMS(Int)= 0.00292884 Iteration 2 RMS(Cart)= 0.00388773 RMS(Int)= 0.00136076 Iteration 3 RMS(Cart)= 0.00001802 RMS(Int)= 0.00136071 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00136071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.04387 0.00000 0.01750 0.01750 2.03951 R2 2.54308 0.22379 0.00000 0.05999 0.05823 2.60131 R3 3.06873 -0.03219 0.00000 -0.03335 -0.03401 3.03472 R4 2.02201 0.04438 0.00000 0.01647 0.01647 2.03848 R5 2.02201 0.04671 0.00000 0.01781 0.01781 2.03982 R6 2.82937 0.02079 0.00000 0.00065 0.00002 2.82939 R7 2.02201 0.04628 0.00000 0.01658 0.01658 2.03859 R8 2.02201 0.01985 0.00000 0.00880 0.00880 2.03081 R9 2.91018 -0.02514 0.00000 -0.02665 -0.02662 2.88356 R10 4.15740 -0.07394 0.00000 0.10764 0.10827 4.26567 R11 2.02201 0.02610 0.00000 0.01027 0.01027 2.03228 R12 2.91018 -0.03375 0.00000 -0.03222 -0.03239 2.87778 R13 4.15740 -0.09821 0.00000 0.10994 0.11039 4.26779 R14 3.00275 -0.09734 0.00000 -0.07705 -0.07727 2.92548 R15 2.02201 0.01239 0.00000 0.00715 0.00715 2.02916 R16 2.02201 0.02037 0.00000 0.01067 0.01067 2.03267 R17 2.41135 0.25082 0.00000 0.05898 0.06429 2.47564 R18 2.36216 0.36066 0.00000 0.07999 0.08136 2.44351 R19 2.02201 0.05179 0.00000 0.00666 0.00666 2.02867 R20 2.36216 0.36086 0.00000 0.07820 0.07922 2.44138 R21 2.02201 0.05644 0.00000 0.00777 0.00777 2.02978 R22 2.73779 0.05589 0.00000 -0.00325 -0.00595 2.73185 R23 2.37803 -0.04517 0.00000 -0.01769 -0.01769 2.36035 R24 2.77408 0.04995 0.00000 -0.00933 -0.01178 2.76230 R25 2.37803 -0.05031 0.00000 -0.01825 -0.01825 2.35978 A1 1.88868 -0.00046 0.00000 -0.00176 -0.00157 1.88711 A2 1.88868 -0.00537 0.00000 -0.00516 -0.00513 1.88355 A3 1.89063 -0.00467 0.00000 -0.00168 -0.00170 1.88893 A4 2.01531 -0.01695 0.00000 -0.00665 -0.00684 2.00848 A5 1.88868 0.03069 0.00000 0.01282 0.01268 1.90136 A6 1.88868 -0.00293 0.00000 0.00255 0.00261 1.89129 A7 1.91406 -0.00906 0.00000 -0.00458 -0.00422 1.90984 A8 1.89335 -0.01396 0.00000 -0.00502 -0.00535 1.88800 A9 1.91406 0.02984 0.00000 0.01178 0.01160 1.92566 A10 1.91406 0.00081 0.00000 -0.00076 -0.00072 1.91334 A11 1.91411 -0.00661 0.00000 -0.00241 -0.00245 1.91166 A12 1.91406 -0.00102 0.00000 0.00098 0.00111 1.91517 A13 1.94712 -0.00125 0.00000 0.01382 0.01295 1.96006 A14 1.70928 0.01281 0.00000 0.02170 0.02150 1.73078 A15 2.02393 0.00397 0.00000 0.00078 0.00216 2.02609 A16 1.94712 0.02260 0.00000 0.01065 0.01025 1.95737 A17 1.83369 -0.00958 0.00000 -0.03001 -0.03056 1.80313 A18 2.00616 -0.02590 0.00000 -0.01198 -0.01215 1.99401 A19 1.93495 0.01282 0.00000 0.01807 0.01699 1.95194 A20 1.78121 0.00797 0.00000 0.01951 0.01919 1.80040 A21 1.96857 -0.00419 0.00000 -0.01313 -0.01199 1.95658 A22 1.93495 0.02489 0.00000 0.01656 0.01621 1.95116 A23 1.80142 -0.01035 0.00000 -0.02651 -0.02676 1.77466 A24 2.04656 -0.02818 0.00000 -0.01141 -0.01150 2.03506 A25 1.79971 0.05084 0.00000 0.02218 0.02178 1.82149 A26 2.01263 0.00474 0.00000 0.01134 0.01119 2.02381 A27 1.99271 -0.01700 0.00000 -0.00059 -0.00133 1.99138 A28 1.95470 0.03769 0.00000 0.01661 0.01640 1.97110 A29 1.87034 0.00792 0.00000 0.00956 0.00945 1.87980 A30 1.89405 -0.00087 0.00000 0.00717 0.00644 1.90049 A31 1.68700 0.00532 0.00000 -0.01149 -0.01242 1.67457 A32 2.14305 0.02417 0.00000 -0.09258 -0.09623 2.04682 A33 1.89675 -0.01814 0.00000 0.04950 0.05047 1.94722 A34 1.92471 -0.04890 0.00000 -0.02017 -0.02269 1.90202 A35 1.89945 0.02868 0.00000 0.02613 0.02536 1.92481 A36 1.89508 0.01004 0.00000 0.05105 0.05284 1.94793 A37 2.02878 -0.02323 0.00000 -0.01651 -0.01710 2.01168 A38 1.87038 0.05589 0.00000 -0.07584 -0.08182 1.78856 A39 1.85677 -0.01361 0.00000 0.04689 0.04759 1.90436 A40 1.98513 -0.06031 0.00000 -0.02079 -0.02203 1.96310 A41 1.85293 0.03472 0.00000 0.03454 0.03357 1.88651 A42 1.85850 0.01065 0.00000 0.04654 0.04793 1.90643 A43 1.85844 -0.00091 0.00000 0.00801 0.01023 1.86867 A44 2.25251 0.04018 0.00000 0.01590 0.01478 2.26729 A45 2.16899 -0.03799 0.00000 -0.02250 -0.02380 2.14518 A46 1.87895 -0.00253 0.00000 0.01029 0.01311 1.89206 A47 2.27587 0.03673 0.00000 0.01098 0.00951 2.28537 A48 2.12435 -0.03308 0.00000 -0.01924 -0.02089 2.10346 A49 1.72251 0.11249 0.00000 0.02111 0.02022 1.74273 D1 0.01270 -0.00371 0.00000 -0.00453 -0.00453 0.00817 D2 2.10284 -0.01648 0.00000 -0.01118 -0.01105 2.09179 D3 -2.09021 -0.00856 0.00000 -0.00606 -0.00610 -2.09632 D4 -2.10634 0.01507 0.00000 0.00799 0.00784 -2.09850 D5 -0.01621 0.00230 0.00000 0.00135 0.00132 -0.01489 D6 2.07393 0.01023 0.00000 0.00646 0.00626 2.08019 D7 2.05780 0.00705 0.00000 -0.00056 -0.00053 2.05728 D8 -2.13525 -0.00572 0.00000 -0.00720 -0.00704 -2.14229 D9 -0.04511 0.00221 0.00000 -0.00209 -0.00210 -0.04721 D10 1.02179 0.00228 0.00000 0.00847 0.00869 1.03048 D11 -1.02030 -0.02947 0.00000 -0.01971 -0.01948 -1.03978 D12 3.11989 -0.00857 0.00000 -0.02009 -0.02032 3.09957 D13 3.14084 -0.01386 0.00000 -0.00223 -0.00173 3.13911 D14 1.09874 -0.04561 0.00000 -0.03040 -0.02990 1.06884 D15 -1.04425 -0.02471 0.00000 -0.03078 -0.03074 -1.07500 D16 -1.02331 0.01228 0.00000 0.01185 0.01206 -1.01124 D17 -3.06540 -0.01948 0.00000 -0.01632 -0.01610 -3.08151 D18 1.07479 0.00142 0.00000 -0.01670 -0.01695 1.05784 D19 3.00966 0.01554 0.00000 -0.00689 -0.00752 3.00214 D20 -1.21213 0.05447 0.00000 0.03101 0.03057 -1.18156 D21 0.99935 0.02282 0.00000 0.02271 0.02247 1.02183 D22 -1.18339 -0.00340 0.00000 -0.01593 -0.01625 -1.19964 D23 0.87800 0.03553 0.00000 0.02198 0.02184 0.89984 D24 3.08949 0.00388 0.00000 0.01367 0.01374 3.10323 D25 0.91952 -0.01168 0.00000 -0.01876 -0.01903 0.90049 D26 2.98092 0.02725 0.00000 0.01915 0.01906 2.99998 D27 -1.09078 -0.00440 0.00000 0.01084 0.01096 -1.07982 D28 -0.95590 -0.00666 0.00000 0.00571 0.00584 -0.95005 D29 1.11934 0.01898 0.00000 0.03008 0.02975 1.14909 D30 -2.99799 -0.01992 0.00000 -0.02492 -0.02434 -3.02233 D31 -0.92276 0.00572 0.00000 -0.00055 -0.00044 -0.92319 D32 1.20005 -0.00587 0.00000 0.01507 0.01652 1.21657 D33 -3.00790 0.01977 0.00000 0.03944 0.04043 -2.96748 D34 0.84886 0.03316 0.00000 0.01543 0.01492 0.86378 D35 2.93202 -0.01359 0.00000 -0.06576 -0.06229 2.86973 D36 -1.11441 0.00456 0.00000 -0.02144 -0.02158 -1.13600 D37 3.00722 0.02680 0.00000 0.01079 0.00979 3.01701 D38 -1.19280 -0.01994 0.00000 -0.07040 -0.06742 -1.26022 D39 1.04395 -0.00180 0.00000 -0.02608 -0.02671 1.01724 D40 -1.12889 0.03230 0.00000 -0.00508 -0.00613 -1.13502 D41 0.95427 -0.01445 0.00000 -0.08627 -0.08334 0.87093 D42 -3.09216 0.00370 0.00000 -0.04196 -0.04263 -3.13480 D43 1.23645 -0.01379 0.00000 -0.01400 -0.01423 1.22222 D44 -0.94738 -0.03291 0.00000 -0.03672 -0.03648 -0.98386 D45 -2.98534 0.01652 0.00000 0.02498 0.02439 -2.96095 D46 1.11401 -0.00260 0.00000 0.00227 0.00214 1.11615 D47 -0.92347 0.00243 0.00000 -0.00528 -0.00654 -0.93001 D48 -3.10731 -0.01669 0.00000 -0.02799 -0.02879 -3.13609 D49 -1.11041 -0.01902 0.00000 -0.02944 -0.02915 -1.13956 D50 2.93067 0.03262 0.00000 0.07825 0.07484 3.00551 D51 0.94795 0.00132 0.00000 0.03786 0.03818 0.98613 D52 3.08358 -0.02585 0.00000 -0.02802 -0.02738 3.05621 D53 0.84148 0.02579 0.00000 0.07966 0.07662 0.91809 D54 -1.14124 -0.00551 0.00000 0.03928 0.03995 -1.10128 D55 0.95120 -0.03282 0.00000 -0.02223 -0.02146 0.92974 D56 -1.29090 0.01882 0.00000 0.08546 0.08253 -1.20837 D57 3.00957 -0.01248 0.00000 0.04507 0.04587 3.05543 D58 -0.08287 -0.00342 0.00000 -0.00302 -0.00281 -0.08568 D59 -2.14405 -0.03506 0.00000 -0.02925 -0.02888 -2.17294 D60 2.11383 0.02885 0.00000 0.02688 0.02668 2.14051 D61 0.05265 -0.00279 0.00000 0.00064 0.00060 0.05326 D62 0.08664 0.00319 0.00000 0.01111 0.01112 0.09776 D63 2.27155 0.00711 0.00000 -0.13048 -0.13201 2.13954 D64 -1.97383 0.00934 0.00000 -0.06293 -0.06369 -2.03752 D65 -2.15846 -0.00601 0.00000 0.13353 0.13503 -2.02343 D66 0.02645 -0.00208 0.00000 -0.00806 -0.00810 0.01834 D67 2.06425 0.00015 0.00000 0.05949 0.06022 2.12447 D68 2.04769 -0.00672 0.00000 0.06722 0.06814 2.11584 D69 -2.05059 -0.00279 0.00000 -0.07436 -0.07499 -2.12558 D70 -0.01278 -0.00057 0.00000 -0.00682 -0.00667 -0.01945 D71 -2.18430 0.02705 0.00000 0.09877 0.09471 -2.08959 D72 1.05437 0.01607 0.00000 0.07541 0.07189 1.12626 D73 -0.21828 0.00882 0.00000 0.00396 0.00474 -0.21353 D74 3.02039 -0.00216 0.00000 -0.01940 -0.01807 3.00232 D75 1.86142 0.02101 0.00000 0.05506 0.05505 1.91646 D76 -1.18310 0.01003 0.00000 0.03171 0.03223 -1.15087 D77 2.44673 -0.03936 0.00000 -0.09438 -0.09022 2.35651 D78 -0.77974 -0.02508 0.00000 -0.07725 -0.07367 -0.85341 D79 0.17965 -0.00832 0.00000 0.00675 0.00619 0.18584 D80 -3.04682 0.00596 0.00000 0.02388 0.02274 -3.02408 D81 -1.85491 -0.02439 0.00000 -0.05383 -0.05388 -1.90879 D82 1.20180 -0.01011 0.00000 -0.03670 -0.03733 1.16447 D83 -0.27525 -0.01379 0.00000 -0.00986 -0.00899 -0.28424 D84 2.94608 -0.03188 0.00000 -0.02820 -0.02630 2.91978 D85 0.29597 0.01238 0.00000 0.00594 0.00509 0.30106 D86 -2.93250 0.02671 0.00000 0.02868 0.02687 -2.90563 Item Value Threshold Converged? Maximum Force 0.360855 0.000450 NO RMS Force 0.055878 0.000300 NO Maximum Displacement 0.184832 0.001800 NO RMS Displacement 0.050076 0.001200 NO Predicted change in Energy=-1.142049D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.573323 1.448201 1.379133 2 1 0 -4.035093 1.448019 0.403647 3 6 0 -2.810739 2.588686 1.491688 4 1 0 -2.892109 3.166056 0.583292 5 6 0 -4.736099 1.295881 2.476258 6 1 0 -5.304209 0.393046 2.345780 7 6 0 -3.333795 3.388344 2.644387 8 1 0 -2.696989 4.224253 2.873071 9 6 0 -4.705522 3.838532 2.159833 10 6 0 -5.550951 2.541797 2.141423 11 6 0 -4.062015 1.179468 4.627405 12 6 0 -3.276238 2.226636 4.580248 13 1 0 -4.721415 4.385415 1.235887 14 1 0 -5.962709 2.408482 1.156692 15 6 0 -3.595584 3.123511 5.453572 16 6 0 -4.958403 1.367147 5.540229 17 8 0 -4.564758 2.523688 6.342822 18 8 0 -3.147407 4.277808 5.617401 19 8 0 -5.974349 0.704871 5.837898 20 1 0 -1.777169 2.332904 1.665068 21 1 0 -2.927315 0.586969 1.446801 22 1 0 -2.270331 1.897275 4.762968 23 1 0 -3.488043 0.291580 4.813593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079261 0.000000 3 C 1.376556 1.995995 0.000000 4 H 2.012074 2.071313 1.079426 0.000000 5 C 1.605906 2.193234 2.519471 3.237465 0.000000 6 H 2.245825 2.548629 3.430408 4.076050 1.074656 7 C 2.328604 3.045915 1.497249 2.119578 2.524505 8 H 3.272044 3.949184 2.143883 2.530007 3.590375 9 C 2.757725 3.041088 2.366164 2.495230 2.562447 10 C 2.384964 2.552263 2.816579 3.144346 1.525912 11 C 3.295802 4.232373 3.658456 4.655111 2.257293 12 C 3.307773 4.315797 3.144356 4.123800 2.724752 13 H 3.156875 3.129211 2.635214 2.293268 3.329258 14 H 2.584721 2.281506 3.174840 3.214232 2.117477 15 C 4.405476 5.338744 4.074131 4.921008 3.674970 16 C 4.386313 5.219533 4.742921 5.663645 3.072851 17 O 5.174729 6.058994 5.158905 6.031797 4.060441 18 O 5.113804 5.998244 4.470792 5.161727 4.613308 19 O 5.118403 5.817565 5.696202 6.570275 3.630864 20 H 2.022529 2.733574 1.078773 1.762802 3.238628 21 H 1.078715 1.748356 2.005611 2.720033 2.198644 22 H 3.653738 4.724394 3.386940 4.412041 3.416245 23 H 3.624992 4.591758 4.095179 5.149097 2.833619 6 7 8 9 10 6 H 0.000000 7 C 3.597709 0.000000 8 H 4.664095 1.075436 0.000000 9 C 3.502053 1.522858 2.166032 0.000000 10 C 2.172505 2.425983 3.392796 1.548099 0.000000 11 C 2.714280 3.056435 3.769841 3.684241 3.202027 12 C 3.530945 2.258415 2.690810 3.240289 3.349853 13 H 4.184558 2.214387 2.608572 1.073783 2.215187 14 H 2.430953 3.175618 4.111923 2.152174 1.075645 15 C 4.475848 2.833760 2.945861 3.548512 3.890011 16 C 3.357523 3.887221 4.515615 4.195089 3.644558 17 O 4.589419 3.992658 4.291812 4.387029 4.315630 18 O 5.517851 3.108810 2.781563 3.817783 4.568718 19 O 3.569483 4.936807 5.649543 4.995789 4.149396 20 H 4.082454 2.120402 2.425394 3.329709 3.809460 21 H 2.548607 3.073620 3.913711 3.774003 3.344745 22 H 4.160519 2.800470 3.027966 4.058935 4.248574 23 H 3.065756 3.784072 4.456154 4.594080 4.057039 11 12 13 14 15 11 C 0.000000 12 C 1.310050 0.000000 13 H 4.713311 4.234810 0.000000 14 H 4.143544 4.355563 2.335669 0.000000 15 C 2.163195 1.291922 4.544091 4.957593 0.000000 16 C 1.293052 2.118954 5.262458 4.616103 2.224770 17 O 2.236590 2.203449 5.437955 5.372475 1.445631 18 O 3.378803 2.302084 4.656903 5.596269 1.249041 19 O 2.312478 3.343240 6.024512 4.981577 3.414095 20 H 3.914891 3.279753 3.614634 4.216977 4.276033 21 H 3.428533 3.553695 4.206123 3.551857 4.789034 22 H 1.934879 1.074111 4.963764 5.186542 1.933102 23 H 1.073525 1.960549 5.575005 4.896751 2.905335 16 17 18 19 20 16 C 0.000000 17 O 1.461745 0.000000 18 O 3.428937 2.368977 0.000000 19 O 1.248744 2.355842 4.561370 0.000000 20 H 5.105860 5.448709 4.613149 6.138348 0.000000 21 H 4.635747 5.513902 5.573566 5.346031 2.102086 22 H 2.847964 2.855297 2.676987 4.036960 3.167012 23 H 1.961327 2.912071 4.080705 2.720611 4.123992 21 22 23 21 H 0.000000 22 H 3.625672 0.000000 23 H 3.425925 2.015848 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403198 -0.795334 -0.792966 2 1 0 -3.286158 -1.229017 -0.349002 3 6 0 -2.522800 0.574724 -0.733448 4 1 0 -3.455476 0.833245 -0.255490 5 6 0 -1.122001 -1.400206 -0.036923 6 1 0 -1.073756 -2.471333 -0.109340 7 6 0 -1.379654 1.108724 0.072664 8 1 0 -1.336406 2.182875 0.042795 9 6 0 -1.674033 0.593530 1.475166 10 6 0 -1.433944 -0.932986 1.381811 11 6 0 0.892022 -0.735785 -0.809986 12 6 0 0.620433 0.545802 -0.812327 13 1 0 -2.629814 0.862835 1.883782 14 1 0 -2.321762 -1.445692 1.707271 15 6 0 1.446949 1.227165 -0.090055 16 6 0 1.917211 -0.946982 -0.050797 17 8 0 2.534002 0.341114 0.260773 18 8 0 1.427633 2.435571 0.225359 19 8 0 2.436596 -2.011186 0.345523 20 1 0 -2.497065 0.996700 -1.725932 21 1 0 -2.361925 -1.098584 -1.827356 22 1 0 0.666684 0.894660 -1.827153 23 1 0 1.063922 -1.081600 -1.811643 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3040118 0.7135719 0.5673207 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 459.3074657112 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002556 -0.005490 -0.000110 Ang= 0.69 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) = 0.366105058121 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0078 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 -0.084457439 -0.123039410 0.043342264 2 1 -0.024468513 -0.011281465 -0.027684714 3 6 0.053060632 0.078121890 0.050251413 4 1 0.006207302 0.027052632 -0.027932946 5 6 -0.008974575 0.046198017 -0.008179356 6 1 -0.003116042 -0.019693534 0.012854893 7 6 -0.031882640 0.046043062 0.023821006 8 1 0.014104038 0.010453323 0.023512204 9 6 -0.033642645 -0.191190605 0.023263301 10 6 0.138615915 0.088284929 0.007078853 11 6 0.025642223 -0.175867154 -0.234198756 12 6 0.189968021 0.031890770 -0.233300932 13 1 -0.013853083 0.032805044 0.006634463 14 1 -0.043129189 0.000529132 -0.001323518 15 6 -0.036998137 0.226859610 0.169082422 16 6 -0.231120084 -0.005785516 0.184606719 17 8 -0.021066687 0.010981853 -0.009057877 18 8 -0.029554956 -0.029497194 0.018287702 19 8 0.027318308 0.036341596 0.010119503 20 1 0.037560057 -0.000612230 0.004653884 21 1 0.012419222 -0.034998742 0.003249248 22 1 0.051918882 0.004869780 -0.020926479 23 1 0.005449390 -0.048465788 -0.018153296 ------------------------------------------------------------------- Cartesian Forces: Max 0.234198756 RMS 0.082971154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.271433115 RMS 0.043314049 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02605 -0.00440 0.00188 0.00332 0.00642 Eigenvalues --- 0.01074 0.01201 0.01384 0.01485 0.01689 Eigenvalues --- 0.02204 0.02452 0.02746 0.02844 0.03204 Eigenvalues --- 0.03555 0.03614 0.03821 0.03919 0.04035 Eigenvalues --- 0.04450 0.04735 0.04803 0.05004 0.05252 Eigenvalues --- 0.05985 0.06427 0.06742 0.06851 0.07348 Eigenvalues --- 0.07985 0.08884 0.10274 0.11438 0.12985 Eigenvalues --- 0.13754 0.14637 0.16838 0.18202 0.18594 Eigenvalues --- 0.18963 0.22758 0.24790 0.26597 0.31508 Eigenvalues --- 0.39304 0.39881 0.40066 0.40220 0.40620 Eigenvalues --- 0.40967 0.41629 0.41921 0.43186 0.43601 Eigenvalues --- 0.44139 0.49968 0.79495 0.88159 0.93464 Eigenvalues --- 0.96024 1.13511 1.28445 Eigenvectors required to have negative eigenvalues: R10 R13 D71 D69 D75 1 0.67981 0.58498 0.10674 -0.10601 0.09146 D67 A17 A31 D41 D72 1 0.09003 -0.08887 -0.08543 -0.08517 0.08274 RFO step: Lambda0=7.076864354D-02 Lambda=-2.95233899D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.03734345 RMS(Int)= 0.00140252 Iteration 2 RMS(Cart)= 0.00179308 RMS(Int)= 0.00058402 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00058402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03951 0.03549 0.00000 0.01531 0.01531 2.05482 R2 2.60131 0.17257 0.00000 0.04824 0.04785 2.64917 R3 3.03472 -0.03033 0.00000 -0.03285 -0.03333 3.00139 R4 2.03848 0.03558 0.00000 0.01412 0.01412 2.05259 R5 2.03982 0.03751 0.00000 0.01557 0.01557 2.05539 R6 2.82939 0.01585 0.00000 -0.00422 -0.00400 2.82539 R7 2.03859 0.03688 0.00000 0.01411 0.01411 2.05270 R8 2.03081 0.01663 0.00000 0.00825 0.00825 2.03905 R9 2.88356 -0.02208 0.00000 -0.02791 -0.02789 2.85566 R10 4.26567 -0.07052 0.00000 0.08617 0.08607 4.35173 R11 2.03228 0.02148 0.00000 0.00752 0.00752 2.03980 R12 2.87778 -0.02826 0.00000 -0.03880 -0.03900 2.83879 R13 4.26779 -0.09096 0.00000 0.20065 0.20104 4.46883 R14 2.92548 -0.09189 0.00000 -0.06290 -0.06319 2.86229 R15 2.02916 0.01120 0.00000 0.00693 0.00693 2.03609 R16 2.03267 0.01766 0.00000 0.00945 0.00945 2.04212 R17 2.47564 0.19161 0.00000 0.04295 0.04481 2.52045 R18 2.44351 0.27140 0.00000 0.06291 0.06286 2.50637 R19 2.02867 0.03985 0.00000 0.00899 0.00899 2.03765 R20 2.44138 0.27143 0.00000 0.05890 0.05970 2.50108 R21 2.02978 0.04357 0.00000 0.00438 0.00438 2.03415 R22 2.73185 0.03407 0.00000 -0.00171 -0.00227 2.72958 R23 2.36035 -0.03547 0.00000 -0.01380 -0.01380 2.34655 R24 2.76230 0.02891 0.00000 -0.01316 -0.01430 2.74800 R25 2.35978 -0.03909 0.00000 -0.01386 -0.01386 2.34593 A1 1.88711 0.00009 0.00000 -0.00099 -0.00067 1.88645 A2 1.88355 -0.00487 0.00000 -0.00748 -0.00723 1.87632 A3 1.88893 -0.00396 0.00000 -0.00157 -0.00169 1.88724 A4 2.00848 -0.01465 0.00000 -0.00285 -0.00370 2.00477 A5 1.90136 0.02465 0.00000 0.01032 0.01044 1.91180 A6 1.89129 -0.00125 0.00000 0.00238 0.00259 1.89388 A7 1.90984 -0.00736 0.00000 -0.00386 -0.00359 1.90625 A8 1.88800 -0.01176 0.00000 -0.00279 -0.00296 1.88505 A9 1.92566 0.02429 0.00000 0.00945 0.00926 1.93492 A10 1.91334 0.00076 0.00000 -0.00283 -0.00285 1.91050 A11 1.91166 -0.00552 0.00000 -0.00211 -0.00213 1.90953 A12 1.91517 -0.00051 0.00000 0.00207 0.00216 1.91733 A13 1.96006 -0.00056 0.00000 0.00879 0.00868 1.96874 A14 1.73078 0.01407 0.00000 0.02200 0.02212 1.75290 A15 2.02609 0.00102 0.00000 0.00601 0.00592 2.03200 A16 1.95737 0.01827 0.00000 0.00884 0.00816 1.96553 A17 1.80313 -0.00870 0.00000 -0.02876 -0.02864 1.77449 A18 1.99401 -0.02253 0.00000 -0.01397 -0.01413 1.97988 A19 1.95194 0.01145 0.00000 0.02447 0.02293 1.97487 A20 1.80040 0.00806 0.00000 0.02741 0.02690 1.82730 A21 1.95658 -0.00504 0.00000 -0.02814 -0.02785 1.92874 A22 1.95116 0.02082 0.00000 0.02714 0.02608 1.97724 A23 1.77466 -0.00953 0.00000 -0.03734 -0.03699 1.73767 A24 2.03506 -0.02442 0.00000 -0.01185 -0.01156 2.02350 A25 1.82149 0.04332 0.00000 0.02056 0.02018 1.84167 A26 2.02381 0.00460 0.00000 0.01487 0.01494 2.03875 A27 1.99138 -0.01443 0.00000 -0.00465 -0.00513 1.98625 A28 1.97110 0.02981 0.00000 0.01679 0.01666 1.98776 A29 1.87980 0.00823 0.00000 0.01663 0.01624 1.89603 A30 1.90049 0.00040 0.00000 0.00576 0.00536 1.90585 A31 1.67457 0.00496 0.00000 0.01265 0.01277 1.68735 A32 2.04682 0.01349 0.00000 -0.04004 -0.04122 2.00560 A33 1.94722 -0.01555 0.00000 -0.00348 -0.00310 1.94412 A34 1.90202 -0.03723 0.00000 -0.01235 -0.01153 1.89049 A35 1.92481 0.02379 0.00000 0.01437 0.01377 1.93858 A36 1.94793 0.00987 0.00000 0.02829 0.02820 1.97612 A37 2.01168 -0.01872 0.00000 -0.04498 -0.04587 1.96581 A38 1.78856 0.03620 0.00000 -0.04474 -0.04746 1.74109 A39 1.90436 -0.01118 0.00000 0.01749 0.01840 1.92276 A40 1.96310 -0.04590 0.00000 -0.01620 -0.01825 1.94484 A41 1.88651 0.02990 0.00000 0.04403 0.04393 1.93043 A42 1.90643 0.01017 0.00000 0.04571 0.04568 1.95212 A43 1.86867 0.00119 0.00000 0.00412 0.00547 1.87415 A44 2.26729 0.03254 0.00000 0.01681 0.01609 2.28338 A45 2.14518 -0.03287 0.00000 -0.01998 -0.02074 2.12444 A46 1.89206 -0.00009 0.00000 0.00629 0.00646 1.89852 A47 2.28537 0.02936 0.00000 0.01078 0.01065 2.29602 A48 2.10346 -0.02861 0.00000 -0.01601 -0.01618 2.08728 A49 1.74273 0.08243 0.00000 0.01798 0.01756 1.76029 D1 0.00817 -0.00308 0.00000 -0.00484 -0.00490 0.00326 D2 2.09179 -0.01334 0.00000 -0.01211 -0.01210 2.07968 D3 -2.09632 -0.00681 0.00000 -0.00570 -0.00578 -2.10210 D4 -2.09850 0.01277 0.00000 0.00739 0.00726 -2.09125 D5 -0.01489 0.00251 0.00000 0.00012 0.00006 -0.01483 D6 2.08019 0.00903 0.00000 0.00653 0.00638 2.08657 D7 2.05728 0.00573 0.00000 -0.00162 -0.00156 2.05572 D8 -2.14229 -0.00452 0.00000 -0.00889 -0.00876 -2.15105 D9 -0.04721 0.00200 0.00000 -0.00248 -0.00244 -0.04965 D10 1.03048 0.00342 0.00000 0.00209 0.00217 1.03265 D11 -1.03978 -0.02527 0.00000 -0.02393 -0.02378 -1.06357 D12 3.09957 -0.00787 0.00000 -0.02499 -0.02493 3.07463 D13 3.13911 -0.00966 0.00000 -0.00658 -0.00635 3.13276 D14 1.06884 -0.03835 0.00000 -0.03259 -0.03230 1.03654 D15 -1.07500 -0.02096 0.00000 -0.03366 -0.03345 -1.10845 D16 -1.01124 0.01137 0.00000 0.00670 0.00667 -1.00458 D17 -3.08151 -0.01731 0.00000 -0.01932 -0.01929 -3.10080 D18 1.05784 0.00008 0.00000 -0.02038 -0.02043 1.03741 D19 3.00214 0.01133 0.00000 -0.02785 -0.02854 2.97360 D20 -1.18156 0.04671 0.00000 0.03326 0.03315 -1.14841 D21 1.02183 0.01918 0.00000 0.02067 0.02039 1.04222 D22 -1.19964 -0.00410 0.00000 -0.03579 -0.03623 -1.23587 D23 0.89984 0.03129 0.00000 0.02531 0.02546 0.92530 D24 3.10323 0.00376 0.00000 0.01272 0.01270 3.11594 D25 0.90049 -0.01074 0.00000 -0.03887 -0.03928 0.86122 D26 2.99998 0.02465 0.00000 0.02224 0.02241 3.02238 D27 -1.07982 -0.00288 0.00000 0.00965 0.00965 -1.07017 D28 -0.95005 -0.00364 0.00000 0.00709 0.00721 -0.94284 D29 1.14909 0.02080 0.00000 0.03589 0.03616 1.18525 D30 -3.02233 -0.01821 0.00000 -0.01880 -0.01904 -3.04137 D31 -0.92319 0.00624 0.00000 0.00999 0.00991 -0.91328 D32 1.21657 -0.00449 0.00000 0.02173 0.02160 1.23817 D33 -2.96748 0.01995 0.00000 0.05053 0.05055 -2.91693 D34 0.86378 0.02841 0.00000 -0.01350 -0.01405 0.84973 D35 2.86973 -0.00767 0.00000 -0.03446 -0.03413 2.83560 D36 -1.13600 0.00407 0.00000 -0.03459 -0.03471 -1.17071 D37 3.01701 0.02185 0.00000 -0.02006 -0.02067 2.99635 D38 -1.26022 -0.01422 0.00000 -0.04103 -0.04074 -1.30096 D39 1.01724 -0.00248 0.00000 -0.04116 -0.04132 0.97591 D40 -1.13502 0.02579 0.00000 -0.03658 -0.03704 -1.17206 D41 0.87093 -0.01029 0.00000 -0.05754 -0.05712 0.81381 D42 -3.13480 0.00146 0.00000 -0.05767 -0.05770 3.09069 D43 1.22222 -0.01396 0.00000 -0.02466 -0.02494 1.19728 D44 -0.98386 -0.03265 0.00000 -0.04499 -0.04531 -1.02918 D45 -2.96095 0.01500 0.00000 0.03458 0.03469 -2.92626 D46 1.11615 -0.00370 0.00000 0.01425 0.01432 1.13047 D47 -0.93001 0.00126 0.00000 -0.00225 -0.00251 -0.93252 D48 -3.13609 -0.01744 0.00000 -0.02258 -0.02289 3.12421 D49 -1.13956 -0.01627 0.00000 -0.05739 -0.05640 -1.19596 D50 3.00551 0.02587 0.00000 0.01938 0.01780 3.02331 D51 0.98613 0.00115 0.00000 -0.01778 -0.01773 0.96840 D52 3.05621 -0.02181 0.00000 -0.05117 -0.05037 3.00584 D53 0.91809 0.02033 0.00000 0.02560 0.02383 0.94192 D54 -1.10128 -0.00439 0.00000 -0.01156 -0.01170 -1.11299 D55 0.92974 -0.02742 0.00000 -0.05168 -0.05065 0.87909 D56 -1.20837 0.01473 0.00000 0.02509 0.02354 -1.18483 D57 3.05543 -0.01000 0.00000 -0.01207 -0.01199 3.04345 D58 -0.08568 -0.00267 0.00000 0.00528 0.00516 -0.08053 D59 -2.17294 -0.03218 0.00000 -0.03020 -0.03025 -2.20319 D60 2.14051 0.02657 0.00000 0.03690 0.03668 2.17719 D61 0.05326 -0.00294 0.00000 0.00142 0.00128 0.05453 D62 0.09776 0.00308 0.00000 0.03943 0.03823 0.13599 D63 2.13954 0.00337 0.00000 -0.06291 -0.06350 2.07603 D64 -2.03752 0.00756 0.00000 0.01380 0.01340 -2.02412 D65 -2.02343 -0.00179 0.00000 0.08202 0.08169 -1.94174 D66 0.01834 -0.00150 0.00000 -0.02032 -0.02005 -0.00170 D67 2.12447 0.00270 0.00000 0.05640 0.05686 2.18133 D68 2.11584 -0.00487 0.00000 0.04560 0.04503 2.16086 D69 -2.12558 -0.00458 0.00000 -0.05674 -0.05670 -2.18228 D70 -0.01945 -0.00038 0.00000 0.01997 0.02020 0.00075 D71 -2.08959 0.01853 0.00000 0.02860 0.02776 -2.06183 D72 1.12626 0.00947 0.00000 0.01226 0.01142 1.13768 D73 -0.21353 0.00758 0.00000 0.01534 0.01549 -0.19805 D74 3.00232 -0.00147 0.00000 -0.00101 -0.00085 3.00147 D75 1.91646 0.01856 0.00000 0.04348 0.04366 1.96012 D76 -1.15087 0.00951 0.00000 0.02714 0.02732 -1.12355 D77 2.35651 -0.03126 0.00000 -0.07806 -0.07661 2.27990 D78 -0.85341 -0.01867 0.00000 -0.06314 -0.06191 -0.91532 D79 0.18584 -0.00685 0.00000 0.01469 0.01464 0.20048 D80 -3.02408 0.00574 0.00000 0.02961 0.02935 -2.99474 D81 -1.90879 -0.02193 0.00000 -0.06137 -0.06161 -1.97040 D82 1.16447 -0.00933 0.00000 -0.04645 -0.04691 1.11756 D83 -0.28424 -0.00928 0.00000 -0.00982 -0.00989 -0.29413 D84 2.91978 -0.02382 0.00000 -0.02514 -0.02461 2.89517 D85 0.30106 0.00806 0.00000 -0.00192 -0.00219 0.29887 D86 -2.90563 0.01876 0.00000 0.01362 0.01307 -2.89256 Item Value Threshold Converged? Maximum Force 0.271433 0.000450 NO RMS Force 0.043314 0.000300 NO Maximum Displacement 0.159302 0.001800 NO RMS Displacement 0.037457 0.001200 NO Predicted change in Energy=-6.740957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.565280 1.435838 1.365011 2 1 0 -4.036415 1.424376 0.385081 3 6 0 -2.800664 2.606439 1.466610 4 1 0 -2.893214 3.175721 0.544458 5 6 0 -4.716281 1.293686 2.450175 6 1 0 -5.288777 0.386209 2.336077 7 6 0 -3.338232 3.412172 2.605575 8 1 0 -2.711107 4.251597 2.864835 9 6 0 -4.718542 3.814237 2.169964 10 6 0 -5.527267 2.533662 2.152959 11 6 0 -4.041136 1.145466 4.646825 12 6 0 -3.206513 2.185544 4.623079 13 1 0 -4.793502 4.388000 1.261076 14 1 0 -5.990773 2.418964 1.183527 15 6 0 -3.577725 3.123145 5.480284 16 6 0 -4.989435 1.392325 5.540636 17 8 0 -4.602926 2.554739 6.324241 18 8 0 -3.154712 4.277580 5.654226 19 8 0 -6.039093 0.789170 5.815458 20 1 0 -1.754815 2.371338 1.642249 21 1 0 -2.914307 0.569341 1.437230 22 1 0 -2.194196 1.862944 4.795817 23 1 0 -3.509650 0.226073 4.833706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087366 0.000000 3 C 1.401880 2.023378 0.000000 4 H 2.037689 2.097503 1.087664 0.000000 5 C 1.588266 2.178052 2.521965 3.239967 0.000000 6 H 2.239449 2.540194 3.446172 4.090232 1.079020 7 C 2.344450 3.060946 1.495134 2.121827 2.532026 8 H 3.302663 3.987330 2.160926 2.564141 3.597486 9 C 2.763104 3.059827 2.373128 2.526221 2.536080 10 C 2.382325 2.564868 2.812603 3.152420 1.511152 11 C 3.328822 4.270864 3.713082 4.719012 2.302837 12 C 3.362407 4.385060 3.210166 4.208771 2.792190 13 H 3.199155 3.181763 2.680972 2.365218 3.315826 14 H 2.623450 2.333717 3.208127 3.252071 2.120137 15 C 4.447767 5.390483 4.120726 4.983342 3.718170 16 C 4.412024 5.242998 4.781472 5.704072 3.104076 17 O 5.188700 6.072255 5.181447 6.059259 4.075719 18 O 5.161533 6.056572 4.522630 5.233755 4.648447 19 O 5.132681 5.822646 5.718598 6.586017 3.650959 20 H 2.056649 2.771806 1.086242 1.774297 3.253361 21 H 1.086185 1.759895 2.040477 2.755123 2.190398 22 H 3.719236 4.800074 3.464708 4.504005 3.490989 23 H 3.674026 4.637206 4.184033 5.241952 2.876973 6 7 8 9 10 6 H 0.000000 7 C 3.610223 0.000000 8 H 4.676024 1.079415 0.000000 9 C 3.479100 1.502221 2.168854 0.000000 10 C 2.168402 2.401774 3.374734 1.514661 0.000000 11 C 2.733612 3.130293 3.820015 3.703519 3.217925 12 C 3.578242 2.364803 2.757794 3.310083 3.407137 13 H 4.173159 2.208558 2.631923 1.077451 2.184591 14 H 2.439931 3.169331 4.116012 2.130357 1.080644 15 C 4.506058 2.899112 2.977416 3.568934 3.901192 16 C 3.372102 3.926938 4.530577 4.159384 3.615006 17 O 4.591118 4.020338 4.292528 4.342547 4.272522 18 O 5.541400 3.174410 2.824564 3.847120 4.574837 19 O 3.582101 4.947539 5.636495 4.917775 4.088902 20 H 4.112302 2.125686 2.438152 3.338281 3.810324 21 H 2.545500 3.102649 3.954536 3.784378 3.346399 22 H 4.219894 2.916520 3.114731 4.132187 4.306266 23 H 3.070682 3.891681 4.551810 4.629456 4.072119 11 12 13 14 15 11 C 0.000000 12 C 1.333762 0.000000 13 H 4.747987 4.321159 0.000000 14 H 4.173405 4.431378 2.305771 0.000000 15 C 2.195590 1.323516 4.569430 4.978031 0.000000 16 C 1.326314 2.156367 5.227533 4.587054 2.234347 17 O 2.261720 2.231641 5.388210 5.326490 1.444432 18 O 3.407453 2.332929 4.690159 5.611136 1.241739 19 O 2.341897 3.375669 5.936790 4.910535 3.408535 20 H 3.969572 3.320737 3.666856 4.260990 4.314942 21 H 3.450096 3.584290 4.259643 3.598627 4.827869 22 H 1.986998 1.076426 5.062281 5.269895 1.992675 23 H 1.078280 1.993937 5.633258 4.928341 2.969129 16 17 18 19 20 16 C 0.000000 17 O 1.454178 0.000000 18 O 3.421083 2.348281 0.000000 19 O 1.241412 2.332095 4.529310 0.000000 20 H 5.159327 5.483285 4.657190 6.186596 0.000000 21 H 4.671338 5.538602 5.620665 5.383446 2.152591 22 H 2.930802 2.935411 2.736771 4.120181 3.224362 23 H 2.012376 2.973152 4.148969 2.771101 4.226938 21 22 23 21 H 0.000000 22 H 3.670433 0.000000 23 H 3.465301 2.100287 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433518 -0.770081 -0.796383 2 1 0 -3.317361 -1.218410 -0.348961 3 6 0 -2.553047 0.622957 -0.694285 4 1 0 -3.488816 0.866488 -0.196248 5 6 0 -1.164113 -1.386644 -0.067650 6 1 0 -1.109555 -2.460340 -0.159768 7 6 0 -1.407462 1.126361 0.124033 8 1 0 -1.323080 2.202462 0.119316 9 6 0 -1.637475 0.554678 1.494048 10 6 0 -1.418802 -0.937419 1.352529 11 6 0 0.894246 -0.744528 -0.876291 12 6 0 0.650131 0.566519 -0.898308 13 1 0 -2.563488 0.814332 1.979827 14 1 0 -2.285473 -1.460957 1.730129 15 6 0 1.480705 1.226435 -0.106884 16 6 0 1.911218 -0.965407 -0.054045 17 8 0 2.525622 0.308687 0.283334 18 8 0 1.490421 2.416190 0.248509 19 8 0 2.403538 -2.018099 0.382494 20 1 0 -2.536019 1.085733 -1.676869 21 1 0 -2.402727 -1.056237 -1.843744 22 1 0 0.676774 0.939928 -1.907540 23 1 0 1.061792 -1.124451 -1.871416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2918950 0.7043519 0.5643274 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 457.5462587679 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.005835 -0.002253 0.005149 Ang= -0.93 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) = 0.298440917754 A.U. after 17 cycles NFock= 16 Conv=0.37D-08 -V/T= 1.0064 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 -0.063154872 -0.099257749 0.041782430 2 1 -0.019963878 -0.010006973 -0.022114702 3 6 0.039662461 0.055945283 0.044148209 4 1 0.005288289 0.022066706 -0.022345499 5 6 -0.012079305 0.038166738 -0.006962344 6 1 -0.001441210 -0.017089694 0.012782906 7 6 -0.021931298 0.046904206 0.019939288 8 1 0.011957971 0.007154893 0.021343543 9 6 -0.026624146 -0.173785251 0.015854061 10 6 0.123210585 0.078303053 -0.000433765 11 6 0.026187250 -0.132355136 -0.180929801 12 6 0.149719589 0.017947256 -0.172272928 13 1 -0.013010799 0.033045437 0.010006168 14 1 -0.042591819 -0.000859093 0.003563648 15 6 -0.034659546 0.174926895 0.125337262 16 6 -0.184100491 0.006924946 0.134634529 17 8 -0.016316855 0.008890304 -0.015118676 18 8 -0.023902893 -0.022177756 0.014785267 19 8 0.021423876 0.027316466 0.009303832 20 1 0.029812570 -0.000471261 0.003350166 21 1 0.010543231 -0.027578959 0.002836779 22 1 0.041753322 0.005975355 -0.020881979 23 1 0.000217969 -0.039985664 -0.018608393 ------------------------------------------------------------------- Cartesian Forces: Max 0.184100491 RMS 0.065691493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.210227645 RMS 0.034298029 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03256 -0.00342 0.00188 0.00447 0.00669 Eigenvalues --- 0.01071 0.01210 0.01378 0.01596 0.01685 Eigenvalues --- 0.02205 0.02450 0.02743 0.02948 0.03208 Eigenvalues --- 0.03565 0.03675 0.03827 0.03922 0.04072 Eigenvalues --- 0.04457 0.04767 0.04814 0.05008 0.05247 Eigenvalues --- 0.06014 0.06402 0.06734 0.06837 0.07310 Eigenvalues --- 0.07984 0.08882 0.10282 0.11429 0.12990 Eigenvalues --- 0.13685 0.14599 0.17218 0.18227 0.18597 Eigenvalues --- 0.19023 0.22738 0.24787 0.26613 0.31562 Eigenvalues --- 0.39300 0.39880 0.40070 0.40220 0.40620 Eigenvalues --- 0.40967 0.41628 0.41916 0.43208 0.43536 Eigenvalues --- 0.44137 0.49952 0.79314 0.88156 0.93382 Eigenvalues --- 0.95752 1.13499 1.27387 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 D75 1 -0.64490 -0.63826 -0.10277 0.09241 -0.08467 A17 D67 D41 D81 D82 1 0.07973 -0.07969 0.07268 0.07260 0.07259 RFO step: Lambda0=6.051175958D-02 Lambda=-2.24597357D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.327 Iteration 1 RMS(Cart)= 0.03655800 RMS(Int)= 0.00207444 Iteration 2 RMS(Cart)= 0.00273627 RMS(Int)= 0.00044123 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00044122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05482 0.02869 0.00000 0.01443 0.01443 2.06926 R2 2.64917 0.13603 0.00000 0.04655 0.04669 2.69586 R3 3.00139 -0.02702 0.00000 -0.03152 -0.03181 2.96958 R4 2.05259 0.02851 0.00000 0.01310 0.01310 2.06570 R5 2.05539 0.03004 0.00000 0.01465 0.01465 2.07004 R6 2.82539 0.01213 0.00000 -0.00592 -0.00551 2.81988 R7 2.05270 0.02935 0.00000 0.01310 0.01310 2.06580 R8 2.03905 0.01379 0.00000 0.00828 0.00828 2.04733 R9 2.85566 -0.01933 0.00000 -0.03183 -0.03193 2.82373 R10 4.35173 -0.06586 0.00000 0.04651 0.04635 4.39809 R11 2.03980 0.01764 0.00000 0.00668 0.00668 2.04647 R12 2.83879 -0.02221 0.00000 -0.04265 -0.04280 2.79599 R13 4.46883 -0.08073 0.00000 0.22515 0.22537 4.69420 R14 2.86229 -0.08007 0.00000 -0.03675 -0.03710 2.82519 R15 2.03609 0.01006 0.00000 0.00651 0.00651 2.04259 R16 2.04212 0.01516 0.00000 0.00833 0.00833 2.05045 R17 2.52045 0.14611 0.00000 0.02935 0.02997 2.55041 R18 2.50637 0.21023 0.00000 0.05743 0.05724 2.56360 R19 2.03765 0.03098 0.00000 0.01061 0.01061 2.04826 R20 2.50108 0.20893 0.00000 0.05186 0.05228 2.55336 R21 2.03415 0.03412 0.00000 0.00529 0.00529 2.03944 R22 2.72958 0.02087 0.00000 0.00043 0.00039 2.72997 R23 2.34655 -0.02669 0.00000 -0.01119 -0.01119 2.33536 R24 2.74800 0.01689 0.00000 -0.01285 -0.01334 2.73466 R25 2.34593 -0.02933 0.00000 -0.01122 -0.01122 2.33471 A1 1.88645 0.00064 0.00000 -0.00082 -0.00048 1.88597 A2 1.87632 -0.00454 0.00000 -0.00848 -0.00822 1.86810 A3 1.88724 -0.00338 0.00000 -0.00142 -0.00156 1.88567 A4 2.00477 -0.01261 0.00000 -0.00074 -0.00171 2.00307 A5 1.91180 0.01952 0.00000 0.00909 0.00927 1.92106 A6 1.89388 0.00017 0.00000 0.00192 0.00220 1.89609 A7 1.90625 -0.00609 0.00000 -0.00355 -0.00337 1.90288 A8 1.88505 -0.00967 0.00000 0.00138 0.00114 1.88619 A9 1.93492 0.01985 0.00000 0.00741 0.00734 1.94226 A10 1.91050 0.00079 0.00000 -0.00571 -0.00565 1.90484 A11 1.90953 -0.00460 0.00000 -0.00202 -0.00205 1.90749 A12 1.91733 -0.00046 0.00000 0.00235 0.00239 1.91972 A13 1.96874 0.00036 0.00000 0.00614 0.00628 1.97502 A14 1.75290 0.01510 0.00000 0.02454 0.02450 1.77740 A15 2.03200 -0.00223 0.00000 0.00256 0.00203 2.03404 A16 1.96553 0.01467 0.00000 0.00783 0.00708 1.97261 A17 1.77449 -0.00745 0.00000 -0.02319 -0.02300 1.75149 A18 1.97988 -0.01988 0.00000 -0.01702 -0.01676 1.96312 A19 1.97487 0.01021 0.00000 0.02537 0.02342 1.99829 A20 1.82730 0.00771 0.00000 0.03365 0.03271 1.86001 A21 1.92874 -0.00628 0.00000 -0.03882 -0.03871 1.89003 A22 1.97724 0.01699 0.00000 0.03150 0.02986 2.00710 A23 1.73767 -0.00846 0.00000 -0.03614 -0.03550 1.70217 A24 2.02350 -0.02090 0.00000 -0.01916 -0.01866 2.00484 A25 1.84167 0.03716 0.00000 0.01960 0.01937 1.86104 A26 2.03875 0.00423 0.00000 0.02102 0.02102 2.05978 A27 1.98625 -0.01195 0.00000 -0.00750 -0.00800 1.97825 A28 1.98776 0.02304 0.00000 0.01617 0.01595 2.00371 A29 1.89603 0.00832 0.00000 0.02586 0.02538 1.92141 A30 1.90585 0.00167 0.00000 0.00416 0.00358 1.90943 A31 1.68735 0.00525 0.00000 0.02993 0.02979 1.71714 A32 2.00560 0.00814 0.00000 -0.00761 -0.00808 1.99752 A33 1.94412 -0.01432 0.00000 -0.03672 -0.03662 1.90750 A34 1.89049 -0.02924 0.00000 -0.00615 -0.00538 1.88511 A35 1.93858 0.02016 0.00000 0.01178 0.01168 1.95026 A36 1.97612 0.00948 0.00000 0.01280 0.01234 1.98847 A37 1.96581 -0.01493 0.00000 -0.05597 -0.05653 1.90928 A38 1.74109 0.02266 0.00000 -0.01824 -0.01948 1.72161 A39 1.92276 -0.00899 0.00000 -0.00228 -0.00143 1.92133 A40 1.94484 -0.03480 0.00000 -0.01217 -0.01341 1.93144 A41 1.93043 0.02504 0.00000 0.04689 0.04631 1.97675 A42 1.95212 0.00955 0.00000 0.03455 0.03404 1.98615 A43 1.87415 0.00185 0.00000 -0.00092 -0.00028 1.87387 A44 2.28338 0.02668 0.00000 0.01867 0.01831 2.30169 A45 2.12444 -0.02797 0.00000 -0.01714 -0.01750 2.10694 A46 1.89852 0.00050 0.00000 -0.00029 -0.00051 1.89800 A47 2.29602 0.02376 0.00000 0.01164 0.01173 2.30775 A48 2.08728 -0.02385 0.00000 -0.01087 -0.01078 2.07650 A49 1.76029 0.06234 0.00000 0.01892 0.01869 1.77898 D1 0.00326 -0.00242 0.00000 -0.00596 -0.00602 -0.00275 D2 2.07968 -0.01050 0.00000 -0.01402 -0.01403 2.06565 D3 -2.10210 -0.00527 0.00000 -0.00582 -0.00590 -2.10800 D4 -2.09125 0.01105 0.00000 0.00594 0.00589 -2.08536 D5 -0.01483 0.00296 0.00000 -0.00212 -0.00212 -0.01695 D6 2.08657 0.00820 0.00000 0.00608 0.00601 2.09258 D7 2.05572 0.00472 0.00000 -0.00309 -0.00301 2.05271 D8 -2.15105 -0.00337 0.00000 -0.01115 -0.01102 -2.16207 D9 -0.04965 0.00187 0.00000 -0.00295 -0.00289 -0.05254 D10 1.03265 0.00445 0.00000 0.00027 0.00033 1.03299 D11 -1.06357 -0.02194 0.00000 -0.02630 -0.02611 -1.08968 D12 3.07463 -0.00680 0.00000 -0.02401 -0.02396 3.05067 D13 3.13276 -0.00604 0.00000 -0.00736 -0.00723 3.12553 D14 1.03654 -0.03242 0.00000 -0.03393 -0.03367 1.00287 D15 -1.10845 -0.01729 0.00000 -0.03164 -0.03152 -1.13997 D16 -1.00458 0.01076 0.00000 0.00546 0.00540 -0.99917 D17 -3.10080 -0.01562 0.00000 -0.02110 -0.02104 -3.12184 D18 1.03741 -0.00049 0.00000 -0.01881 -0.01890 1.01851 D19 2.97360 0.00788 0.00000 -0.03902 -0.03960 2.93400 D20 -1.14841 0.04047 0.00000 0.03866 0.03887 -1.10955 D21 1.04222 0.01627 0.00000 0.01419 0.01398 1.05620 D22 -1.23587 -0.00462 0.00000 -0.04572 -0.04617 -1.28203 D23 0.92530 0.02797 0.00000 0.03196 0.03230 0.95761 D24 3.11594 0.00377 0.00000 0.00749 0.00742 3.12335 D25 0.86122 -0.01007 0.00000 -0.05031 -0.05072 0.81049 D26 3.02238 0.02252 0.00000 0.02737 0.02775 3.05013 D27 -1.07017 -0.00168 0.00000 0.00290 0.00286 -1.06731 D28 -0.94284 -0.00081 0.00000 0.01006 0.01024 -0.93261 D29 1.18525 0.02294 0.00000 0.04521 0.04575 1.23100 D30 -3.04137 -0.01683 0.00000 -0.01519 -0.01556 -3.05693 D31 -0.91328 0.00692 0.00000 0.01996 0.01996 -0.89333 D32 1.23817 -0.00407 0.00000 0.02031 0.01976 1.25793 D33 -2.91693 0.01968 0.00000 0.05547 0.05528 -2.86165 D34 0.84973 0.02416 0.00000 -0.02385 -0.02479 0.82494 D35 2.83560 -0.00388 0.00000 -0.01673 -0.01708 2.81852 D36 -1.17071 0.00356 0.00000 -0.04004 -0.04000 -1.21071 D37 2.99635 0.01794 0.00000 -0.03154 -0.03235 2.96400 D38 -1.30096 -0.01010 0.00000 -0.02443 -0.02465 -1.32561 D39 0.97591 -0.00266 0.00000 -0.04773 -0.04757 0.92834 D40 -1.17206 0.02084 0.00000 -0.04536 -0.04598 -1.21804 D41 0.81381 -0.00720 0.00000 -0.03824 -0.03827 0.77554 D42 3.09069 0.00024 0.00000 -0.06155 -0.06119 3.02950 D43 1.19728 -0.01436 0.00000 -0.03611 -0.03642 1.16087 D44 -1.02918 -0.03307 0.00000 -0.05827 -0.05895 -1.08812 D45 -2.92626 0.01393 0.00000 0.03776 0.03841 -2.88785 D46 1.13047 -0.00479 0.00000 0.01560 0.01588 1.14635 D47 -0.93252 0.00076 0.00000 0.00011 0.00034 -0.93218 D48 3.12421 -0.01795 0.00000 -0.02204 -0.02219 3.10202 D49 -1.19596 -0.01353 0.00000 -0.05610 -0.05529 -1.25125 D50 3.02331 0.02034 0.00000 -0.00817 -0.00876 3.01455 D51 0.96840 0.00154 0.00000 -0.03724 -0.03690 0.93151 D52 3.00584 -0.01822 0.00000 -0.05051 -0.05006 2.95578 D53 0.94192 0.01565 0.00000 -0.00259 -0.00353 0.93839 D54 -1.11299 -0.00315 0.00000 -0.03165 -0.03167 -1.14465 D55 0.87909 -0.02274 0.00000 -0.05486 -0.05398 0.82510 D56 -1.18483 0.01113 0.00000 -0.00694 -0.00745 -1.19228 D57 3.04345 -0.00767 0.00000 -0.03600 -0.03559 3.00786 D58 -0.08053 -0.00198 0.00000 0.01063 0.01048 -0.07005 D59 -2.20319 -0.02963 0.00000 -0.03676 -0.03681 -2.23999 D60 2.17719 0.02460 0.00000 0.04840 0.04818 2.22537 D61 0.05453 -0.00304 0.00000 0.00100 0.00089 0.05542 D62 0.13599 0.00323 0.00000 0.04314 0.04215 0.17814 D63 2.07603 0.00156 0.00000 -0.01917 -0.01926 2.05677 D64 -2.02412 0.00704 0.00000 0.05173 0.05200 -1.97212 D65 -1.94174 0.00124 0.00000 0.04019 0.03948 -1.90226 D66 -0.00170 -0.00042 0.00000 -0.02212 -0.02192 -0.02363 D67 2.18133 0.00505 0.00000 0.04878 0.04934 2.23067 D68 2.16086 -0.00381 0.00000 0.02038 0.01965 2.18051 D69 -2.18228 -0.00548 0.00000 -0.04193 -0.04176 -2.22404 D70 0.00075 -0.00001 0.00000 0.02897 0.02950 0.03026 D71 -2.06183 0.01322 0.00000 -0.01154 -0.01153 -2.07336 D72 1.13768 0.00553 0.00000 -0.02125 -0.02135 1.11633 D73 -0.19805 0.00639 0.00000 0.01722 0.01724 -0.18080 D74 3.00147 -0.00130 0.00000 0.00751 0.00742 3.00889 D75 1.96012 0.01726 0.00000 0.03657 0.03687 1.99699 D76 -1.12355 0.00956 0.00000 0.02687 0.02705 -1.09650 D77 2.27990 -0.02515 0.00000 -0.06282 -0.06256 2.21734 D78 -0.91532 -0.01411 0.00000 -0.05018 -0.04998 -0.96530 D79 0.20048 -0.00584 0.00000 0.01665 0.01671 0.21719 D80 -2.99474 0.00520 0.00000 0.02929 0.02930 -2.96544 D81 -1.97040 -0.01962 0.00000 -0.06163 -0.06164 -2.03205 D82 1.11756 -0.00858 0.00000 -0.04899 -0.04906 1.06850 D83 -0.29413 -0.00629 0.00000 -0.01053 -0.01074 -0.30487 D84 2.89517 -0.01803 0.00000 -0.02305 -0.02290 2.87227 D85 0.29887 0.00533 0.00000 -0.00313 -0.00311 0.29576 D86 -2.89256 0.01367 0.00000 0.00604 0.00602 -2.88654 Item Value Threshold Converged? Maximum Force 0.210228 0.000450 NO RMS Force 0.034298 0.000300 NO Maximum Displacement 0.157348 0.001800 NO RMS Displacement 0.037774 0.001200 NO Predicted change in Energy=-4.861706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.549971 1.420519 1.359343 2 1 0 -4.021930 1.386586 0.371854 3 6 0 -2.789041 2.624206 1.444658 4 1 0 -2.885658 3.175283 0.502894 5 6 0 -4.699059 1.291277 2.423437 6 1 0 -5.269838 0.375688 2.325127 7 6 0 -3.350615 3.449164 2.554070 8 1 0 -2.733159 4.289770 2.845451 9 6 0 -4.734834 3.795918 2.163128 10 6 0 -5.508946 2.516975 2.150408 11 6 0 -4.041477 1.137105 4.650645 12 6 0 -3.154514 2.154242 4.664826 13 1 0 -4.876767 4.391382 1.272280 14 1 0 -6.026274 2.418179 1.201753 15 6 0 -3.545452 3.115737 5.529919 16 6 0 -5.020137 1.421529 5.546019 17 8 0 -4.611948 2.564819 6.333691 18 8 0 -3.130848 4.262374 5.731346 19 8 0 -6.096146 0.871326 5.802680 20 1 0 -1.733043 2.413561 1.633131 21 1 0 -2.891049 0.553006 1.449626 22 1 0 -2.135301 1.828979 4.806737 23 1 0 -3.558559 0.180942 4.816074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095003 0.000000 3 C 1.426589 2.050031 0.000000 4 H 2.062526 2.123140 1.095418 0.000000 5 C 1.571434 2.162541 2.526436 3.244440 0.000000 6 H 2.232119 2.528728 3.461996 4.103971 1.083400 7 C 2.362734 3.076842 1.492218 2.120972 2.547909 8 H 3.332911 4.025927 2.177027 2.598636 3.610238 9 C 2.773533 3.085737 2.382271 2.561448 2.518385 10 C 2.380248 2.579196 2.812021 3.166909 1.494254 11 C 3.339846 4.286103 3.749456 4.763814 2.327367 12 C 3.408952 4.446494 3.274739 4.293773 2.855547 13 H 3.254841 3.251201 2.740661 2.456698 3.311705 14 H 2.674366 2.402147 3.252864 3.305310 2.126951 15 C 4.501943 5.461010 4.183673 5.070489 3.782816 16 C 4.437302 5.269689 4.821347 5.750197 3.141747 17 O 5.213574 6.105723 5.218157 6.111542 4.113342 18 O 5.231273 6.147223 4.601752 5.345896 4.714761 19 O 5.150521 5.836244 5.744727 6.610838 3.680692 20 H 2.088617 2.807935 1.093172 1.784986 3.268235 21 H 1.093119 1.770689 2.073717 2.787950 2.182259 22 H 3.748688 4.839760 3.516154 4.571503 3.541483 23 H 3.672277 4.628108 4.234164 5.293618 2.873725 6 7 8 9 10 6 H 0.000000 7 C 3.630714 0.000000 8 H 4.693135 1.082947 0.000000 9 C 3.465609 1.479572 2.171671 0.000000 10 C 2.161668 2.385437 3.366137 1.495027 0.000000 11 C 2.738002 3.196644 3.861311 3.706450 3.210714 12 C 3.621055 2.484063 2.836925 3.383933 3.463700 13 H 4.169986 2.204517 2.660873 1.080894 2.164292 14 H 2.450701 3.170305 4.129067 2.119014 1.085051 15 C 4.555444 3.000802 3.040484 3.634909 3.954102 16 C 3.395626 3.981252 4.555233 4.142834 3.601265 17 O 4.614509 4.081490 4.321241 4.350208 4.278639 18 O 5.593205 3.287050 2.913297 3.939865 4.639492 19 O 3.608575 4.973595 5.633883 4.863409 4.048710 20 H 4.140133 2.130057 2.447471 3.347022 3.812573 21 H 2.540980 3.133485 3.992075 3.798040 3.346887 22 H 4.253912 3.029274 3.203057 4.197034 4.348667 23 H 3.028402 3.980097 4.631102 4.635708 4.045594 11 12 13 14 15 11 C 0.000000 12 C 1.349619 0.000000 13 H 4.764596 4.413650 0.000000 14 H 4.180362 4.506610 2.284703 0.000000 15 C 2.221295 1.351182 4.639737 5.037270 0.000000 16 C 1.356601 2.189502 5.206287 4.569275 2.246174 17 O 2.279572 2.253397 5.387424 5.325281 1.444636 18 O 3.429938 2.362679 4.790422 5.683464 1.235818 19 O 2.370546 3.404964 5.865339 4.854500 3.408492 20 H 4.007942 3.358422 3.731620 4.314851 4.354634 21 H 3.451257 3.601511 4.325235 3.656494 4.862574 22 H 2.033854 1.079227 5.154991 5.336922 2.041388 23 H 1.083893 2.019911 5.658970 4.915095 3.020392 16 17 18 19 20 16 C 0.000000 17 O 1.447120 0.000000 18 O 3.416747 2.331989 0.000000 19 O 1.235473 2.313597 4.505251 0.000000 20 H 5.205748 5.514185 4.708221 6.228989 0.000000 21 H 4.697636 5.555446 5.670101 5.415076 2.199163 22 H 3.005800 3.001138 2.787011 4.194913 3.251973 23 H 2.051362 3.015901 4.204610 2.808802 4.295140 21 22 23 21 H 0.000000 22 H 3.670076 0.000000 23 H 3.452097 2.177562 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460833 -0.720006 -0.824092 2 1 0 -3.354520 -1.186305 -0.396400 3 6 0 -2.576211 0.692144 -0.657728 4 1 0 -3.522673 0.916215 -0.153803 5 6 0 -1.218380 -1.367400 -0.112339 6 1 0 -1.164824 -2.441659 -0.242177 7 6 0 -1.444647 1.151156 0.199935 8 1 0 -1.310925 2.225402 0.229750 9 6 0 -1.626879 0.506896 1.519349 10 6 0 -1.433129 -0.960572 1.309340 11 6 0 0.877838 -0.744786 -0.909119 12 6 0 0.683727 0.590129 -0.951516 13 1 0 -2.518648 0.745032 2.081817 14 1 0 -2.277122 -1.499096 1.727672 15 6 0 1.538404 1.222929 -0.117979 16 6 0 1.900403 -0.992926 -0.052875 17 8 0 2.537704 0.261230 0.286384 18 8 0 1.597160 2.395066 0.269178 19 8 0 2.362446 -2.042584 0.406611 20 1 0 -2.548683 1.208703 -1.620762 21 1 0 -2.424134 -0.970674 -1.887449 22 1 0 0.678603 0.988401 -1.954553 23 1 0 1.022686 -1.161095 -1.899335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2789954 0.6906189 0.5568074 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 455.4511962298 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.009621 -0.001142 0.008245 Ang= -1.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.249044557381 A.U. after 18 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.0053 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 -0.044446141 -0.077688028 0.039947117 2 1 -0.015538493 -0.008823833 -0.017213141 3 6 0.027867889 0.036402637 0.039700099 4 1 0.004605355 0.017493907 -0.017353485 5 6 -0.016573204 0.032850089 -0.008989137 6 1 0.000150631 -0.014473638 0.012620393 7 6 -0.015770160 0.049793348 0.010245871 8 1 0.009906368 0.004442675 0.018812897 9 6 -0.019399261 -0.156876756 0.009296112 10 6 0.109114011 0.068132489 -0.007547950 11 6 0.026801068 -0.098303556 -0.138315808 12 6 0.113464552 0.006162584 -0.123252530 13 1 -0.012410667 0.033117724 0.013722216 14 1 -0.041654155 -0.002204370 0.008670393 15 6 -0.029165332 0.131468267 0.094603400 16 6 -0.142660223 0.013914757 0.098365262 17 8 -0.012498031 0.008191596 -0.017515690 18 8 -0.019071508 -0.016830368 0.011928450 19 8 0.016883986 0.019968710 0.008626790 20 1 0.022945421 -0.000460055 0.002373620 21 1 0.008903028 -0.020885821 0.002642483 22 1 0.032705869 0.006710281 -0.021230272 23 1 -0.004161006 -0.032102642 -0.020137088 ------------------------------------------------------------------- Cartesian Forces: Max 0.156876756 RMS 0.051869719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161154281 RMS 0.026896923 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04599 -0.00084 0.00188 0.00423 0.00686 Eigenvalues --- 0.01073 0.01219 0.01359 0.01613 0.01679 Eigenvalues --- 0.02203 0.02441 0.02736 0.03000 0.03200 Eigenvalues --- 0.03563 0.03698 0.03828 0.03924 0.04115 Eigenvalues --- 0.04471 0.04774 0.04867 0.05044 0.05238 Eigenvalues --- 0.06039 0.06373 0.06729 0.06825 0.07259 Eigenvalues --- 0.07983 0.08879 0.10267 0.11417 0.12992 Eigenvalues --- 0.13564 0.14549 0.17319 0.18236 0.18599 Eigenvalues --- 0.19056 0.22716 0.24681 0.26607 0.31566 Eigenvalues --- 0.39298 0.39880 0.40072 0.40220 0.40620 Eigenvalues --- 0.40965 0.41627 0.41910 0.43217 0.43467 Eigenvalues --- 0.44132 0.49916 0.79105 0.88152 0.93188 Eigenvalues --- 0.95613 1.13483 1.26322 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 D67 1 -0.68264 -0.59014 -0.12994 0.08579 -0.07865 D33 D75 D82 D81 R12 1 -0.07591 -0.07588 0.07487 0.07262 0.07219 RFO step: Lambda0=3.701231091D-02 Lambda=-1.75556771D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.04049995 RMS(Int)= 0.00211455 Iteration 2 RMS(Cart)= 0.00278233 RMS(Int)= 0.00048319 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00048318 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06926 0.02249 0.00000 0.01337 0.01337 2.08263 R2 2.69586 0.10391 0.00000 0.04457 0.04484 2.74070 R3 2.96958 -0.02333 0.00000 -0.02754 -0.02774 2.94184 R4 2.06570 0.02216 0.00000 0.01184 0.01184 2.07754 R5 2.07004 0.02331 0.00000 0.01369 0.01369 2.08373 R6 2.81988 0.00877 0.00000 -0.00737 -0.00697 2.81292 R7 2.06580 0.02266 0.00000 0.01196 0.01196 2.07776 R8 2.04733 0.01101 0.00000 0.00862 0.00862 2.05595 R9 2.82373 -0.01757 0.00000 -0.03503 -0.03525 2.78848 R10 4.39809 -0.05818 0.00000 -0.02899 -0.02913 4.36896 R11 2.04647 0.01416 0.00000 0.00655 0.00655 2.05302 R12 2.79599 -0.01752 0.00000 -0.04452 -0.04456 2.75142 R13 4.69420 -0.06670 0.00000 0.22317 0.22334 4.91754 R14 2.82519 -0.06836 0.00000 -0.02924 -0.02959 2.79561 R15 2.04259 0.00856 0.00000 0.00618 0.00618 2.04877 R16 2.05045 0.01248 0.00000 0.00747 0.00747 2.05792 R17 2.55041 0.10746 0.00000 0.02124 0.02151 2.57192 R18 2.56360 0.16115 0.00000 0.05732 0.05721 2.62082 R19 2.04826 0.02339 0.00000 0.01053 0.01053 2.05879 R20 2.55336 0.15910 0.00000 0.04865 0.04887 2.60223 R21 2.03944 0.02607 0.00000 0.00576 0.00576 2.04521 R22 2.72997 0.01122 0.00000 -0.00193 -0.00192 2.72804 R23 2.33536 -0.02007 0.00000 -0.00998 -0.00998 2.32538 R24 2.73466 0.00868 0.00000 -0.01619 -0.01648 2.71818 R25 2.33471 -0.02181 0.00000 -0.00972 -0.00972 2.32498 A1 1.88597 0.00075 0.00000 -0.00220 -0.00185 1.88412 A2 1.86810 -0.00400 0.00000 -0.00780 -0.00760 1.86049 A3 1.88567 -0.00281 0.00000 -0.00091 -0.00105 1.88462 A4 2.00307 -0.01062 0.00000 -0.00018 -0.00117 2.00189 A5 1.92106 0.01512 0.00000 0.00920 0.00937 1.93044 A6 1.89609 0.00124 0.00000 0.00130 0.00166 1.89775 A7 1.90288 -0.00507 0.00000 -0.00392 -0.00382 1.89905 A8 1.88619 -0.00757 0.00000 0.00452 0.00418 1.89037 A9 1.94226 0.01588 0.00000 0.00645 0.00650 1.94876 A10 1.90484 0.00058 0.00000 -0.00920 -0.00904 1.89580 A11 1.90749 -0.00374 0.00000 -0.00177 -0.00180 1.90568 A12 1.91972 -0.00033 0.00000 0.00359 0.00357 1.92329 A13 1.97502 0.00138 0.00000 0.00145 0.00176 1.97678 A14 1.77740 0.01549 0.00000 0.02562 0.02531 1.80272 A15 2.03404 -0.00509 0.00000 -0.00444 -0.00511 2.02892 A16 1.97261 0.01147 0.00000 0.00243 0.00192 1.97453 A17 1.75149 -0.00658 0.00000 -0.01318 -0.01316 1.73833 A18 1.96312 -0.01699 0.00000 -0.01309 -0.01235 1.95077 A19 1.99829 0.00879 0.00000 0.02328 0.02113 2.01942 A20 1.86001 0.00738 0.00000 0.03977 0.03808 1.89809 A21 1.89003 -0.00760 0.00000 -0.05106 -0.05076 1.83926 A22 2.00710 0.01329 0.00000 0.03005 0.02807 2.03518 A23 1.70217 -0.00717 0.00000 -0.02534 -0.02466 1.67752 A24 2.00484 -0.01776 0.00000 -0.02887 -0.02817 1.97667 A25 1.86104 0.03127 0.00000 0.02119 0.02115 1.88219 A26 2.05978 0.00403 0.00000 0.02308 0.02290 2.08268 A27 1.97825 -0.00966 0.00000 -0.00702 -0.00777 1.97047 A28 2.00371 0.01751 0.00000 0.01734 0.01688 2.02059 A29 1.92141 0.00829 0.00000 0.03341 0.03278 1.95420 A30 1.90943 0.00244 0.00000 0.00470 0.00369 1.91312 A31 1.71714 0.00533 0.00000 0.04697 0.04671 1.76385 A32 1.99752 0.00464 0.00000 -0.00306 -0.00327 1.99426 A33 1.90750 -0.01342 0.00000 -0.04806 -0.04837 1.85913 A34 1.88511 -0.02306 0.00000 -0.00867 -0.00823 1.87688 A35 1.95026 0.01735 0.00000 0.01108 0.01143 1.96170 A36 1.98847 0.00922 0.00000 0.00815 0.00760 1.99607 A37 1.90928 -0.01187 0.00000 -0.06502 -0.06529 1.84400 A38 1.72161 0.01341 0.00000 -0.00358 -0.00458 1.71703 A39 1.92133 -0.00705 0.00000 -0.00669 -0.00576 1.91557 A40 1.93144 -0.02616 0.00000 -0.00856 -0.00923 1.92221 A41 1.97675 0.02039 0.00000 0.04481 0.04371 2.02046 A42 1.98615 0.00887 0.00000 0.02687 0.02624 2.01239 A43 1.87387 0.00260 0.00000 -0.00272 -0.00241 1.87145 A44 2.30169 0.02138 0.00000 0.01999 0.01980 2.32149 A45 2.10694 -0.02363 0.00000 -0.01682 -0.01702 2.08992 A46 1.89800 0.00125 0.00000 0.00009 -0.00006 1.89795 A47 2.30775 0.01870 0.00000 0.00970 0.00976 2.31751 A48 2.07650 -0.01967 0.00000 -0.00952 -0.00945 2.06705 A49 1.77898 0.04606 0.00000 0.01707 0.01687 1.79585 D1 -0.00275 -0.00178 0.00000 -0.00799 -0.00802 -0.01077 D2 2.06565 -0.00823 0.00000 -0.01861 -0.01858 2.04707 D3 -2.10800 -0.00382 0.00000 -0.00728 -0.00735 -2.11535 D4 -2.08536 0.00949 0.00000 0.00361 0.00366 -2.08170 D5 -0.01695 0.00304 0.00000 -0.00702 -0.00691 -0.02386 D6 2.09258 0.00745 0.00000 0.00431 0.00433 2.09690 D7 2.05271 0.00375 0.00000 -0.00521 -0.00510 2.04761 D8 -2.16207 -0.00270 0.00000 -0.01584 -0.01567 -2.17773 D9 -0.05254 0.00172 0.00000 -0.00451 -0.00443 -0.05697 D10 1.03299 0.00534 0.00000 -0.00653 -0.00643 1.02655 D11 -1.08968 -0.01893 0.00000 -0.02637 -0.02608 -1.11575 D12 3.05067 -0.00598 0.00000 -0.02608 -0.02610 3.02457 D13 3.12553 -0.00312 0.00000 -0.01495 -0.01482 3.11072 D14 1.00287 -0.02739 0.00000 -0.03479 -0.03446 0.96841 D15 -1.13997 -0.01444 0.00000 -0.03450 -0.03448 -1.17445 D16 -0.99917 0.01011 0.00000 -0.00200 -0.00203 -1.00121 D17 -3.12184 -0.01415 0.00000 -0.02183 -0.02167 3.13968 D18 1.01851 -0.00121 0.00000 -0.02155 -0.02170 0.99681 D19 2.93400 0.00501 0.00000 -0.03996 -0.04040 2.89360 D20 -1.10955 0.03513 0.00000 0.04950 0.04996 -1.05959 D21 1.05620 0.01375 0.00000 0.00886 0.00872 1.06492 D22 -1.28203 -0.00506 0.00000 -0.04722 -0.04764 -1.32967 D23 0.95761 0.02506 0.00000 0.04224 0.04272 1.00033 D24 3.12335 0.00368 0.00000 0.00160 0.00148 3.12484 D25 0.81049 -0.00949 0.00000 -0.05289 -0.05327 0.75723 D26 3.05013 0.02063 0.00000 0.03657 0.03709 3.08722 D27 -1.06731 -0.00075 0.00000 -0.00408 -0.00415 -1.07145 D28 -0.93261 0.00184 0.00000 0.01244 0.01267 -0.91993 D29 1.23100 0.02494 0.00000 0.05861 0.05923 1.29022 D30 -3.05693 -0.01539 0.00000 -0.00666 -0.00680 -3.06373 D31 -0.89333 0.00771 0.00000 0.03951 0.03975 -0.85358 D32 1.25793 -0.00355 0.00000 0.01667 0.01616 1.27409 D33 -2.86165 0.01955 0.00000 0.06283 0.06271 -2.79894 D34 0.82494 0.02034 0.00000 -0.01996 -0.02107 0.80387 D35 2.81852 -0.00165 0.00000 -0.00459 -0.00501 2.81351 D36 -1.21071 0.00312 0.00000 -0.03779 -0.03751 -1.24822 D37 2.96400 0.01465 0.00000 -0.02988 -0.03075 2.93324 D38 -1.32561 -0.00734 0.00000 -0.01452 -0.01470 -1.34031 D39 0.92834 -0.00257 0.00000 -0.04772 -0.04720 0.88115 D40 -1.21804 0.01654 0.00000 -0.04072 -0.04146 -1.25950 D41 0.77554 -0.00546 0.00000 -0.02535 -0.02540 0.75014 D42 3.02950 -0.00069 0.00000 -0.05855 -0.05790 2.97159 D43 1.16087 -0.01494 0.00000 -0.04823 -0.04865 1.11221 D44 -1.08812 -0.03363 0.00000 -0.07677 -0.07767 -1.16579 D45 -2.88785 0.01270 0.00000 0.03783 0.03865 -2.84920 D46 1.14635 -0.00599 0.00000 0.00929 0.00964 1.15598 D47 -0.93218 0.00026 0.00000 0.00563 0.00594 -0.92624 D48 3.10202 -0.01844 0.00000 -0.02291 -0.02307 3.07895 D49 -1.25125 -0.01106 0.00000 -0.04444 -0.04400 -1.29525 D50 3.01455 0.01582 0.00000 -0.01134 -0.01178 3.00277 D51 0.93151 0.00170 0.00000 -0.03737 -0.03692 0.89459 D52 2.95578 -0.01501 0.00000 -0.04169 -0.04144 2.91434 D53 0.93839 0.01188 0.00000 -0.00859 -0.00922 0.92917 D54 -1.14465 -0.00225 0.00000 -0.03462 -0.03436 -1.17901 D55 0.82510 -0.01836 0.00000 -0.04858 -0.04761 0.77750 D56 -1.19228 0.00852 0.00000 -0.01548 -0.01538 -1.20767 D57 3.00786 -0.00560 0.00000 -0.04150 -0.04052 2.96733 D58 -0.07005 -0.00129 0.00000 0.01671 0.01651 -0.05355 D59 -2.23999 -0.02726 0.00000 -0.04430 -0.04424 -2.28423 D60 2.22537 0.02285 0.00000 0.05998 0.05967 2.28504 D61 0.05542 -0.00312 0.00000 -0.00104 -0.00107 0.05435 D62 0.17814 0.00309 0.00000 0.03596 0.03556 0.21370 D63 2.05677 0.00003 0.00000 -0.00544 -0.00520 2.05157 D64 -1.97212 0.00674 0.00000 0.06156 0.06233 -1.90979 D65 -1.90226 0.00361 0.00000 0.02103 0.02054 -1.88171 D66 -0.02363 0.00055 0.00000 -0.02038 -0.02022 -0.04384 D67 2.23067 0.00726 0.00000 0.04662 0.04731 2.27798 D68 2.18051 -0.00338 0.00000 0.00926 0.00889 2.18941 D69 -2.22404 -0.00643 0.00000 -0.03215 -0.03187 -2.25591 D70 0.03026 0.00027 0.00000 0.03485 0.03566 0.06592 D71 -2.07336 0.00983 0.00000 -0.03686 -0.03674 -2.11010 D72 1.11633 0.00329 0.00000 -0.04354 -0.04358 1.07275 D73 -0.18080 0.00499 0.00000 0.01311 0.01313 -0.16767 D74 3.00889 -0.00155 0.00000 0.00643 0.00629 3.01518 D75 1.99699 0.01639 0.00000 0.02662 0.02707 2.02406 D76 -1.09650 0.00985 0.00000 0.01994 0.02022 -1.07628 D77 2.21734 -0.02058 0.00000 -0.05905 -0.05907 2.15826 D78 -0.96530 -0.01094 0.00000 -0.04633 -0.04641 -1.01171 D79 0.21719 -0.00488 0.00000 0.01852 0.01859 0.23579 D80 -2.96544 0.00476 0.00000 0.03124 0.03126 -2.93418 D81 -2.03205 -0.01767 0.00000 -0.05837 -0.05810 -2.09015 D82 1.06850 -0.00804 0.00000 -0.04565 -0.04544 1.02306 D83 -0.30487 -0.00422 0.00000 -0.01419 -0.01437 -0.31924 D84 2.87227 -0.01374 0.00000 -0.02620 -0.02602 2.84625 D85 0.29576 0.00364 0.00000 0.00190 0.00198 0.29775 D86 -2.88654 0.01030 0.00000 0.00812 0.00826 -2.87828 Item Value Threshold Converged? Maximum Force 0.161154 0.000450 NO RMS Force 0.026897 0.000300 NO Maximum Displacement 0.180636 0.001800 NO RMS Displacement 0.041497 0.001200 NO Predicted change in Energy=-4.450238D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.531512 1.401561 1.369089 2 1 0 -4.000760 1.339048 0.373862 3 6 0 -2.775599 2.637803 1.430035 4 1 0 -2.872141 3.161486 0.464480 5 6 0 -4.682655 1.290899 2.411255 6 1 0 -5.253216 0.368581 2.324914 7 6 0 -3.364346 3.493859 2.495995 8 1 0 -2.757159 4.337607 2.811750 9 6 0 -4.750583 3.779597 2.154516 10 6 0 -5.490515 2.498567 2.153783 11 6 0 -4.044041 1.143042 4.628333 12 6 0 -3.108668 2.129291 4.696967 13 1 0 -4.968328 4.393052 1.287529 14 1 0 -6.071181 2.412332 1.236544 15 6 0 -3.510381 3.102654 5.584342 16 6 0 -5.048013 1.455597 5.532642 17 8 0 -4.611921 2.560526 6.343777 18 8 0 -3.101671 4.237698 5.826935 19 8 0 -6.148744 0.957243 5.764469 20 1 0 -1.711504 2.453003 1.636089 21 1 0 -2.865467 0.534655 1.485317 22 1 0 -2.083791 1.798897 4.805553 23 1 0 -3.612369 0.151570 4.760922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102080 0.000000 3 C 1.450315 2.074436 0.000000 4 H 2.085767 2.145524 1.102662 0.000000 5 C 1.556755 2.149016 2.532549 3.250691 0.000000 6 H 2.223716 2.513376 3.476890 4.114736 1.087964 7 C 2.382346 3.090580 1.488532 2.116552 2.568687 8 H 3.361735 4.059705 2.190619 2.627958 3.626343 9 C 2.785334 3.112755 2.393560 2.601313 2.502828 10 C 2.378415 2.594605 2.813178 3.185763 1.475599 11 C 3.309408 4.259204 3.751315 4.773378 2.311952 12 C 3.432660 4.484367 3.323005 4.362949 2.899106 13 H 3.319655 3.331354 2.812342 2.566742 3.311755 14 H 2.736631 2.486525 3.308948 3.375081 2.136718 15 C 4.545604 5.522670 4.244320 5.159825 3.837338 16 C 4.431463 5.265296 4.836617 5.773278 3.147010 17 O 5.220919 6.124167 5.246228 6.160692 4.133000 18 O 5.301021 6.240716 4.690279 5.474198 4.780168 19 O 5.134850 5.815347 5.743667 6.609440 3.674887 20 H 2.118784 2.841620 1.099502 1.794908 3.283154 21 H 1.099386 1.780806 2.105793 2.818225 2.175186 22 H 3.750073 4.850373 3.546333 4.617690 3.569988 23 H 3.615736 4.561496 4.239852 5.297825 2.822148 6 7 8 9 10 6 H 0.000000 7 C 3.655743 0.000000 8 H 4.713860 1.086411 0.000000 9 C 3.452058 1.455990 2.171882 0.000000 10 C 2.149985 2.372406 3.359498 1.479371 0.000000 11 C 2.714338 3.245796 3.893750 3.683802 3.170668 12 C 3.650454 2.602248 2.924767 3.447238 3.503904 13 H 4.165776 2.200386 2.686186 1.084162 2.147591 14 H 2.455715 3.175354 4.143754 2.110938 1.089007 15 C 4.597445 3.116448 3.127253 3.709455 4.006818 16 C 3.393115 4.026222 4.577908 4.111104 3.563745 17 O 4.622460 4.151262 4.367307 4.365234 4.281567 18 O 5.644764 3.423076 3.036447 4.051596 4.714149 19 O 3.602643 4.987004 5.625679 4.790855 3.980703 20 H 4.166895 2.134176 2.455057 3.356280 3.814578 21 H 2.536503 3.166582 4.029095 3.811973 3.345844 22 H 4.271372 3.137957 3.297533 4.250053 4.373464 23 H 2.945099 4.045034 4.696122 4.609931 3.979070 11 12 13 14 15 11 C 0.000000 12 C 1.361000 0.000000 13 H 4.751615 4.495244 0.000000 14 H 4.150256 4.564112 2.267627 0.000000 15 C 2.244734 1.377042 4.717344 5.092895 0.000000 16 C 1.386877 2.216591 5.162942 4.518702 2.253838 17 O 2.296628 2.271061 5.389882 5.313683 1.443619 18 O 3.449871 2.392124 4.910677 5.763821 1.230536 19 O 2.398980 3.428603 5.765515 4.756617 3.405319 20 H 4.013758 3.380212 3.806860 4.378135 4.387107 21 H 3.411410 3.593982 4.398678 3.723461 4.879809 22 H 2.074640 1.082277 5.237049 5.386409 2.083616 23 H 1.089466 2.041858 5.647411 4.855722 3.065505 16 17 18 19 20 16 C 0.000000 17 O 1.438397 0.000000 18 O 3.408070 2.315359 0.000000 19 O 1.230329 2.295199 4.477716 0.000000 20 H 5.225920 5.530489 4.762446 6.242589 0.000000 21 H 4.689614 5.546070 5.711214 5.410142 2.243752 22 H 3.071339 3.055757 2.833205 4.260486 3.257600 23 H 2.087370 3.050836 4.253661 2.844190 4.321396 21 22 23 21 H 0.000000 22 H 3.637759 0.000000 23 H 3.381450 2.247716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.472376 -0.657015 -0.860531 2 1 0 -3.378490 -1.142531 -0.463277 3 6 0 -2.587131 0.768610 -0.620040 4 1 0 -3.549117 0.968388 -0.119506 5 6 0 -1.259794 -1.339032 -0.161973 6 1 0 -1.213482 -2.412489 -0.332885 7 6 0 -1.483364 1.179645 0.290168 8 1 0 -1.305365 2.248964 0.362021 9 6 0 -1.617856 0.455138 1.545918 10 6 0 -1.444100 -0.985661 1.258785 11 6 0 0.835354 -0.735497 -0.930883 12 6 0 0.711844 0.618611 -0.989674 13 1 0 -2.467882 0.657913 2.187592 14 1 0 -2.254824 -1.550112 1.717103 15 6 0 1.604857 1.213948 -0.126919 16 6 0 1.869401 -1.023075 -0.052548 17 8 0 2.550730 0.200438 0.275768 18 8 0 1.728052 2.364658 0.291302 19 8 0 2.292513 -2.075346 0.424329 20 1 0 -2.540820 1.343069 -1.556393 21 1 0 -2.421163 -0.864593 -1.938927 22 1 0 0.674828 1.044890 -1.983776 23 1 0 0.944951 -1.185536 -1.916981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2681541 0.6811788 0.5519712 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 453.9538813642 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 -0.011661 -0.001262 0.010181 Ang= -1.78 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) = 0.203824189465 A.U. after 18 cycles NFock= 17 Conv=0.53D-08 -V/T= 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028336184 -0.058366450 0.037502321 2 1 -0.011526559 -0.007706123 -0.012831902 3 6 0.018359459 0.019117652 0.036260182 4 1 0.004143893 0.013483243 -0.012911708 5 6 -0.020471929 0.028528123 -0.012709611 6 1 0.001632937 -0.012149061 0.012302200 7 6 -0.011949811 0.052654694 -0.001343522 8 1 0.008180547 0.002492971 0.015676050 9 6 -0.011466681 -0.137106061 0.003580778 10 6 0.093746993 0.055522140 -0.014963768 11 6 0.026774675 -0.071043571 -0.099638551 12 6 0.083165719 -0.002683370 -0.082307624 13 1 -0.011734020 0.033150712 0.017554094 14 1 -0.040185760 -0.003532828 0.013952269 15 6 -0.023698024 0.094683514 0.070034316 16 6 -0.106764856 0.015766329 0.068784762 17 8 -0.009490778 0.008526028 -0.017776331 18 8 -0.014315114 -0.012241176 0.009554447 19 8 0.012390475 0.013389368 0.007981443 20 1 0.016900493 -0.000689943 0.001503104 21 1 0.007432883 -0.014889221 0.002424146 22 1 0.024801696 0.007661277 -0.020981824 23 1 -0.007590054 -0.024568247 -0.021645270 ------------------------------------------------------------------- Cartesian Forces: Max 0.137106061 RMS 0.040294008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.119459487 RMS 0.020596863 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05799 0.00155 0.00188 0.00407 0.00685 Eigenvalues --- 0.01074 0.01220 0.01340 0.01632 0.01676 Eigenvalues --- 0.02201 0.02432 0.02724 0.03017 0.03192 Eigenvalues --- 0.03555 0.03709 0.03824 0.03924 0.04146 Eigenvalues --- 0.04475 0.04759 0.04864 0.05107 0.05230 Eigenvalues --- 0.06084 0.06333 0.06718 0.06803 0.07202 Eigenvalues --- 0.07979 0.08874 0.10223 0.11374 0.12987 Eigenvalues --- 0.13366 0.14508 0.17378 0.18244 0.18591 Eigenvalues --- 0.19115 0.22690 0.24557 0.26590 0.31557 Eigenvalues --- 0.39295 0.39879 0.40073 0.40219 0.40619 Eigenvalues --- 0.40961 0.41625 0.41906 0.43227 0.43410 Eigenvalues --- 0.44124 0.49851 0.78941 0.88148 0.93045 Eigenvalues --- 0.95367 1.13466 1.25502 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D33 D69 1 -0.70352 -0.53598 -0.15938 -0.08507 0.08118 R12 D67 D44 D82 R9 1 0.08063 -0.08006 0.07791 0.07707 0.07635 RFO step: Lambda0=1.517317922D-02 Lambda=-1.37943199D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.595 Iteration 1 RMS(Cart)= 0.04409890 RMS(Int)= 0.00225578 Iteration 2 RMS(Cart)= 0.00211183 RMS(Int)= 0.00080920 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00080920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08263 0.01693 0.00000 0.01903 0.01903 2.10166 R2 2.74070 0.07605 0.00000 0.05712 0.05709 2.79779 R3 2.94184 -0.01924 0.00000 -0.05760 -0.05759 2.88425 R4 2.07754 0.01650 0.00000 0.01640 0.01640 2.09393 R5 2.08373 0.01735 0.00000 0.01816 0.01816 2.10189 R6 2.81292 0.00654 0.00000 -0.00810 -0.00814 2.80478 R7 2.07776 0.01675 0.00000 0.01578 0.01578 2.09354 R8 2.05595 0.00847 0.00000 0.01052 0.01052 2.06647 R9 2.78848 -0.01563 0.00000 -0.06081 -0.06053 2.72795 R10 4.36896 -0.04842 0.00000 0.04924 0.04870 4.41766 R11 2.05302 0.01106 0.00000 0.01166 0.01166 2.06468 R12 2.75142 -0.01325 0.00000 -0.05014 -0.05007 2.70135 R13 4.91754 -0.05123 0.00000 0.12580 0.12612 5.04365 R14 2.79561 -0.05383 0.00000 -0.06896 -0.06852 2.72709 R15 2.04877 0.00708 0.00000 0.00929 0.00929 2.05805 R16 2.05792 0.00996 0.00000 0.01116 0.01116 2.06909 R17 2.57192 0.07599 0.00000 0.03008 0.03020 2.60212 R18 2.62082 0.11946 0.00000 0.07512 0.07520 2.69601 R19 2.05879 0.01672 0.00000 0.00708 0.00708 2.06587 R20 2.60223 0.11748 0.00000 0.07009 0.07038 2.67261 R21 2.04521 0.01904 0.00000 0.01054 0.01054 2.05575 R22 2.72804 0.00485 0.00000 -0.02154 -0.02190 2.70614 R23 2.32538 -0.01416 0.00000 -0.01141 -0.01141 2.31397 R24 2.71818 0.00381 0.00000 -0.02062 -0.02119 2.69699 R25 2.32498 -0.01500 0.00000 -0.01172 -0.01172 2.31327 A1 1.88412 0.00073 0.00000 -0.00165 -0.00108 1.88303 A2 1.86049 -0.00341 0.00000 -0.01091 -0.01081 1.84969 A3 1.88462 -0.00225 0.00000 -0.00236 -0.00248 1.88213 A4 2.00189 -0.00859 0.00000 -0.00710 -0.00827 1.99362 A5 1.93044 0.01114 0.00000 0.01044 0.01040 1.94084 A6 1.89775 0.00201 0.00000 0.01072 0.01126 1.90900 A7 1.89905 -0.00409 0.00000 -0.00499 -0.00455 1.89451 A8 1.89037 -0.00534 0.00000 0.00901 0.00784 1.89821 A9 1.94876 0.01206 0.00000 0.00819 0.00836 1.95712 A10 1.89580 0.00015 0.00000 -0.01273 -0.01225 1.88355 A11 1.90568 -0.00294 0.00000 -0.00356 -0.00373 1.90195 A12 1.92329 -0.00017 0.00000 0.00344 0.00353 1.92682 A13 1.97678 0.00234 0.00000 0.02561 0.02343 2.00022 A14 1.80272 0.01553 0.00000 0.05859 0.05727 1.85999 A15 2.02892 -0.00753 0.00000 -0.03811 -0.03791 1.99101 A16 1.97453 0.00871 0.00000 0.01980 0.01728 1.99181 A17 1.73833 -0.00614 0.00000 -0.04362 -0.04354 1.69478 A18 1.95077 -0.01392 0.00000 -0.02590 -0.02452 1.92624 A19 2.01942 0.00721 0.00000 0.02444 0.02209 2.04151 A20 1.89809 0.00708 0.00000 0.04629 0.04277 1.94086 A21 1.83926 -0.00893 0.00000 -0.05626 -0.05517 1.78409 A22 2.03518 0.00973 0.00000 0.02663 0.02425 2.05943 A23 1.67752 -0.00566 0.00000 -0.02363 -0.02350 1.65402 A24 1.97667 -0.01485 0.00000 -0.04172 -0.04011 1.93657 A25 1.88219 0.02527 0.00000 0.04001 0.03933 1.92152 A26 2.08268 0.00386 0.00000 0.03095 0.02909 2.11176 A27 1.97047 -0.00731 0.00000 0.00887 0.00555 1.97602 A28 2.02059 0.01249 0.00000 0.01676 0.01631 2.03691 A29 1.95420 0.00799 0.00000 0.04450 0.04244 1.99664 A30 1.91312 0.00312 0.00000 0.02749 0.02432 1.93744 A31 1.76385 0.00502 0.00000 0.01537 0.01471 1.77856 A32 1.99426 0.00190 0.00000 -0.02888 -0.02891 1.96534 A33 1.85913 -0.01264 0.00000 -0.05178 -0.05149 1.80764 A34 1.87688 -0.01710 0.00000 -0.01308 -0.01274 1.86414 A35 1.96170 0.01474 0.00000 0.04088 0.04084 2.00254 A36 1.99607 0.00857 0.00000 0.03649 0.03483 2.03090 A37 1.84400 -0.00904 0.00000 -0.02674 -0.02717 1.81682 A38 1.71703 0.00676 0.00000 -0.01848 -0.01923 1.69780 A39 1.91557 -0.00552 0.00000 -0.02704 -0.02612 1.88945 A40 1.92221 -0.01926 0.00000 -0.01704 -0.01740 1.90481 A41 2.02046 0.01605 0.00000 0.04218 0.04157 2.06203 A42 2.01239 0.00798 0.00000 0.03047 0.02954 2.04193 A43 1.87145 0.00289 0.00000 0.00732 0.00771 1.87916 A44 2.32149 0.01651 0.00000 0.02308 0.02279 2.34428 A45 2.08992 -0.01920 0.00000 -0.02990 -0.03019 2.05972 A46 1.89795 0.00129 0.00000 0.00281 0.00289 1.90084 A47 2.31751 0.01423 0.00000 0.01564 0.01555 2.33307 A48 2.06705 -0.01532 0.00000 -0.01795 -0.01804 2.04902 A49 1.79585 0.03293 0.00000 0.02100 0.02048 1.81633 D1 -0.01077 -0.00124 0.00000 -0.00337 -0.00331 -0.01408 D2 2.04707 -0.00631 0.00000 -0.01627 -0.01607 2.03100 D3 -2.11535 -0.00247 0.00000 -0.00079 -0.00088 -2.11623 D4 -2.08170 0.00789 0.00000 0.01598 0.01606 -2.06564 D5 -0.02386 0.00281 0.00000 0.00308 0.00330 -0.02056 D6 2.09690 0.00666 0.00000 0.01857 0.01848 2.11539 D7 2.04761 0.00278 0.00000 -0.00130 -0.00106 2.04656 D8 -2.17773 -0.00229 0.00000 -0.01421 -0.01382 -2.19155 D9 -0.05697 0.00155 0.00000 0.00128 0.00137 -0.05560 D10 1.02655 0.00608 0.00000 0.03133 0.03221 1.05877 D11 -1.11575 -0.01617 0.00000 -0.04600 -0.04632 -1.16207 D12 3.02457 -0.00552 0.00000 -0.03370 -0.03360 2.99097 D13 3.11072 -0.00055 0.00000 0.01739 0.01864 3.12936 D14 0.96841 -0.02280 0.00000 -0.05994 -0.05990 0.90852 D15 -1.17445 -0.01215 0.00000 -0.04764 -0.04718 -1.22163 D16 -1.00121 0.00949 0.00000 0.03446 0.03525 -0.96595 D17 3.13968 -0.01275 0.00000 -0.04287 -0.04328 3.09639 D18 0.99681 -0.00210 0.00000 -0.03056 -0.03056 0.96625 D19 2.89360 0.00242 0.00000 -0.02858 -0.02939 2.86421 D20 -1.05959 0.03012 0.00000 0.07812 0.07834 -0.98125 D21 1.06492 0.01124 0.00000 0.02142 0.02136 1.08629 D22 -1.32967 -0.00534 0.00000 -0.03655 -0.03726 -1.36693 D23 1.00033 0.02236 0.00000 0.07015 0.07047 1.07080 D24 3.12484 0.00348 0.00000 0.01345 0.01350 3.13833 D25 0.75723 -0.00893 0.00000 -0.04667 -0.04719 0.71003 D26 3.08722 0.01877 0.00000 0.06003 0.06054 -3.13542 D27 -1.07145 -0.00011 0.00000 0.00333 0.00356 -1.06789 D28 -0.91993 0.00421 0.00000 0.03368 0.03487 -0.88506 D29 1.29022 0.02656 0.00000 0.12687 0.12816 1.41838 D30 -3.06373 -0.01376 0.00000 -0.04734 -0.04715 -3.11089 D31 -0.85358 0.00859 0.00000 0.04584 0.04614 -0.80744 D32 1.27409 -0.00277 0.00000 0.01090 0.01142 1.28551 D33 -2.79894 0.01958 0.00000 0.10409 0.10471 -2.69423 D34 0.80387 0.01656 0.00000 0.02337 0.02293 0.82681 D35 2.81351 0.00020 0.00000 0.00470 0.00422 2.81773 D36 -1.24822 0.00278 0.00000 -0.00921 -0.00879 -1.25701 D37 2.93324 0.01138 0.00000 0.00542 0.00564 2.93888 D38 -1.34031 -0.00498 0.00000 -0.01325 -0.01308 -1.35338 D39 0.88115 -0.00240 0.00000 -0.02716 -0.02609 0.85506 D40 -1.25950 0.01214 0.00000 -0.00692 -0.00699 -1.26649 D41 0.75014 -0.00422 0.00000 -0.02560 -0.02571 0.72443 D42 2.97159 -0.00164 0.00000 -0.03951 -0.03872 2.93288 D43 1.11221 -0.01566 0.00000 -0.06950 -0.07083 1.04138 D44 -1.16579 -0.03412 0.00000 -0.15099 -0.15239 -1.31818 D45 -2.84920 0.01099 0.00000 0.03728 0.03715 -2.81205 D46 1.15598 -0.00746 0.00000 -0.04420 -0.04441 1.11157 D47 -0.92624 -0.00032 0.00000 -0.00495 -0.00567 -0.93191 D48 3.07895 -0.01878 0.00000 -0.08644 -0.08724 2.99171 D49 -1.29525 -0.00886 0.00000 -0.02469 -0.02480 -1.32005 D50 3.00277 0.01194 0.00000 0.00810 0.00752 3.01029 D51 0.89459 0.00162 0.00000 -0.00657 -0.00659 0.88799 D52 2.91434 -0.01204 0.00000 -0.02671 -0.02689 2.88744 D53 0.92917 0.00876 0.00000 0.00609 0.00542 0.93460 D54 -1.17901 -0.00156 0.00000 -0.00859 -0.00869 -1.18770 D55 0.77750 -0.01412 0.00000 -0.02726 -0.02697 0.75053 D56 -1.20767 0.00668 0.00000 0.00554 0.00535 -1.20232 D57 2.96733 -0.00363 0.00000 -0.00913 -0.00876 2.95857 D58 -0.05355 -0.00072 0.00000 0.00499 0.00512 -0.04842 D59 -2.28423 -0.02486 0.00000 -0.09481 -0.09444 -2.37867 D60 2.28504 0.02106 0.00000 0.09127 0.09086 2.37590 D61 0.05435 -0.00308 0.00000 -0.00854 -0.00870 0.04565 D62 0.21370 0.00283 0.00000 0.00893 0.00877 0.22247 D63 2.05157 -0.00116 0.00000 -0.03090 -0.03098 2.02059 D64 -1.90979 0.00649 0.00000 0.03675 0.03708 -1.87271 D65 -1.88171 0.00528 0.00000 0.03943 0.03951 -1.84221 D66 -0.04384 0.00129 0.00000 -0.00040 -0.00024 -0.04408 D67 2.27798 0.00894 0.00000 0.06725 0.06782 2.34581 D68 2.18941 -0.00329 0.00000 -0.02651 -0.02665 2.16276 D69 -2.25591 -0.00728 0.00000 -0.06634 -0.06639 -2.32230 D70 0.06592 0.00037 0.00000 0.00131 0.00167 0.06758 D71 -2.11010 0.00704 0.00000 0.00897 0.00871 -2.10139 D72 1.07275 0.00154 0.00000 -0.00584 -0.00618 1.06657 D73 -0.16767 0.00372 0.00000 0.00478 0.00446 -0.16321 D74 3.01518 -0.00178 0.00000 -0.01003 -0.01043 3.00475 D75 2.02406 0.01573 0.00000 0.07404 0.07484 2.09890 D76 -1.07628 0.01023 0.00000 0.05923 0.05995 -1.01633 D77 2.15826 -0.01678 0.00000 -0.04501 -0.04478 2.11349 D78 -1.01171 -0.00844 0.00000 -0.02380 -0.02351 -1.03521 D79 0.23579 -0.00419 0.00000 -0.00231 -0.00220 0.23359 D80 -2.93418 0.00415 0.00000 0.01891 0.01907 -2.91511 D81 -2.09015 -0.01599 0.00000 -0.07573 -0.07586 -2.16601 D82 1.02306 -0.00765 0.00000 -0.05451 -0.05459 0.96847 D83 -0.31924 -0.00256 0.00000 -0.00120 -0.00139 -0.32063 D84 2.84625 -0.01022 0.00000 -0.01999 -0.01953 2.82672 D85 0.29775 0.00233 0.00000 -0.00052 -0.00030 0.29744 D86 -2.87828 0.00766 0.00000 0.01267 0.01265 -2.86563 Item Value Threshold Converged? Maximum Force 0.119459 0.000450 NO RMS Force 0.020597 0.000300 NO Maximum Displacement 0.173231 0.001800 NO RMS Displacement 0.043934 0.001200 NO Predicted change in Energy=-6.318937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.515837 1.369220 1.381776 2 1 0 -3.968039 1.286620 0.369072 3 6 0 -2.749921 2.635077 1.435987 4 1 0 -2.829217 3.139178 0.447683 5 6 0 -4.678390 1.297885 2.368135 6 1 0 -5.255810 0.370237 2.324982 7 6 0 -3.367075 3.523223 2.452473 8 1 0 -2.770445 4.370999 2.797499 9 6 0 -4.750936 3.746409 2.172180 10 6 0 -5.464077 2.491834 2.165473 11 6 0 -4.021892 1.125978 4.605190 12 6 0 -3.063339 2.110329 4.696345 13 1 0 -5.059998 4.420218 1.374341 14 1 0 -6.157318 2.438921 1.319629 15 6 0 -3.506281 3.106859 5.596864 16 6 0 -5.064939 1.480684 5.511622 17 8 0 -4.628203 2.578123 6.312711 18 8 0 -3.137425 4.243515 5.863998 19 8 0 -6.182323 1.031914 5.731952 20 1 0 -1.680192 2.466045 1.669326 21 1 0 -2.853477 0.493407 1.530215 22 1 0 -2.021288 1.806659 4.769460 23 1 0 -3.638143 0.105231 4.682182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112151 0.000000 3 C 1.480527 2.107239 0.000000 4 H 2.115828 2.176021 1.112273 0.000000 5 C 1.526278 2.121551 2.525070 3.240052 0.000000 6 H 2.217005 2.514696 3.492749 4.132752 1.093530 7 C 2.410031 3.115142 1.484226 2.110916 2.584336 8 H 3.401552 4.104252 2.206255 2.653766 3.642614 9 C 2.793069 3.148760 2.404392 2.652475 2.457423 10 C 2.381193 2.630157 2.814127 3.211284 1.443568 11 C 3.271950 4.239505 3.733515 4.770777 2.337725 12 C 3.426421 4.496918 3.317156 4.377725 2.947714 13 H 3.419514 3.467330 2.920100 2.734253 3.298820 14 H 2.850534 2.650339 3.415021 3.510969 2.142091 15 C 4.559215 5.554845 4.255297 5.193604 3.882128 16 C 4.412229 5.261812 4.827290 5.778627 3.172435 17 O 5.197396 6.118059 5.226244 6.160332 4.147434 18 O 5.338078 6.295026 4.726998 5.536336 4.824144 19 O 5.113507 5.807617 5.727725 6.603589 3.694296 20 H 2.157615 2.883739 1.107854 1.807147 3.292739 21 H 1.108062 1.794349 2.146242 2.858770 2.163239 22 H 3.728462 4.839804 3.511300 4.594139 3.617376 23 H 3.536284 4.484130 4.210325 5.271639 2.803453 6 7 8 9 10 6 H 0.000000 7 C 3.677621 0.000000 8 H 4.733541 1.092582 0.000000 9 C 3.417131 1.429492 2.168752 0.000000 10 C 2.137754 2.354474 3.344604 1.443112 0.000000 11 C 2.700564 3.287820 3.919697 3.649343 3.146058 12 C 3.668544 2.668986 2.966822 3.449080 3.509188 13 H 4.164662 2.198398 2.696267 1.089075 2.123166 14 H 2.470406 3.200703 4.169884 2.101018 1.094913 15 C 4.610332 3.174891 3.158472 3.699548 3.998208 16 C 3.379970 4.051309 4.580948 4.047713 3.518302 17 O 4.601156 4.169544 4.361466 4.303946 4.231514 18 O 5.658133 3.494290 3.091010 4.059563 4.707524 19 O 3.592171 4.988710 5.603697 4.699929 3.920079 20 H 4.196111 2.139280 2.467848 3.364769 3.816362 21 H 2.533383 3.208446 4.080272 3.820273 3.348506 22 H 4.301269 3.182164 3.320498 4.237862 4.370699 23 H 2.871144 4.089957 4.743596 4.560328 3.919659 11 12 13 14 15 11 C 0.000000 12 C 1.376982 0.000000 13 H 4.729489 4.511978 0.000000 14 H 4.132648 4.591611 2.265533 0.000000 15 C 2.274459 1.414286 4.687072 5.076306 0.000000 16 C 1.426668 2.251118 5.075232 4.436702 2.254135 17 O 2.322061 2.297884 5.288408 5.223834 1.432029 18 O 3.476480 2.432978 4.887180 5.746964 1.224500 19 O 2.438423 3.458833 5.632850 4.631295 3.388930 20 H 3.987310 3.347010 3.915214 4.490844 4.378447 21 H 3.349748 3.561300 4.506980 3.839887 4.877901 22 H 2.119605 1.087856 5.252741 5.422899 2.140169 23 H 1.093213 2.085909 5.619839 4.806154 3.140669 16 17 18 19 20 16 C 0.000000 17 O 1.427184 0.000000 18 O 3.387139 2.279757 0.000000 19 O 1.224127 2.267892 4.427552 0.000000 20 H 5.214469 5.501305 4.783116 6.231441 0.000000 21 H 4.660138 5.510713 5.738084 5.387560 2.299402 22 H 3.149742 3.126145 2.895175 4.340603 3.187784 23 H 2.148392 3.123146 4.332759 2.904069 4.299339 21 22 23 21 H 0.000000 22 H 3.593032 0.000000 23 H 3.271280 2.348764 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475072 -0.637864 -0.867516 2 1 0 -3.399334 -1.124645 -0.485856 3 6 0 -2.580631 0.813876 -0.596838 4 1 0 -3.557407 1.011573 -0.102901 5 6 0 -1.313352 -1.324974 -0.154908 6 1 0 -1.236788 -2.399832 -0.340986 7 6 0 -1.504099 1.202764 0.348028 8 1 0 -1.283625 2.269226 0.436261 9 6 0 -1.565012 0.428601 1.548199 10 6 0 -1.421374 -0.974146 1.241207 11 6 0 0.793392 -0.737831 -0.980649 12 6 0 0.701424 0.634637 -1.043513 13 1 0 -2.321858 0.627005 2.305764 14 1 0 -2.143185 -1.575033 1.804021 15 6 0 1.632493 1.203422 -0.143625 16 6 0 1.844908 -1.039297 -0.064780 17 8 0 2.533867 0.167155 0.261814 18 8 0 1.804403 2.326445 0.313176 19 8 0 2.254377 -2.076340 0.440557 20 1 0 -2.517196 1.417043 -1.523933 21 1 0 -2.409855 -0.838998 -1.955217 22 1 0 0.615064 1.098804 -2.023576 23 1 0 0.836957 -1.238347 -1.951577 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2619968 0.6803547 0.5548758 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 453.5162259847 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004170 -0.004384 0.006074 Ang= -0.98 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) = 0.139905811675 A.U. after 18 cycles NFock= 17 Conv=0.50D-08 -V/T= 1.0030 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 -0.007550803 -0.036585986 0.029353818 2 1 -0.006336754 -0.005814789 -0.007646396 3 6 0.010545141 0.000527411 0.031234348 4 1 0.003885621 0.008597825 -0.006927799 5 6 -0.027599281 0.016364584 -0.016927348 6 1 0.003715028 -0.009116636 0.011118970 7 6 -0.007024374 0.053497205 -0.008793506 8 1 0.005639249 -0.000081165 0.009989703 9 6 0.003930293 -0.091419773 -0.006111405 10 6 0.062474354 0.025808790 -0.023439085 11 6 0.030219142 -0.034023770 -0.047430659 12 6 0.044112305 -0.014592813 -0.039212702 13 1 -0.009773666 0.031501609 0.023171390 14 1 -0.035816450 -0.004647603 0.021085086 15 6 -0.016430112 0.057196825 0.038530692 16 6 -0.064891495 0.011330311 0.035353536 17 8 -0.007088269 0.006201790 -0.015664028 18 8 -0.006356028 -0.005778349 0.006789262 19 8 0.005535832 0.005508262 0.005978622 20 1 0.009332476 -0.001480114 0.000293932 21 1 0.005197261 -0.007721188 0.001512582 22 1 0.014721207 0.009733166 -0.020471731 23 1 -0.010440679 -0.015005590 -0.021787281 ------------------------------------------------------------------- Cartesian Forces: Max 0.091419773 RMS 0.025840577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069838104 RMS 0.013039171 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07138 0.00145 0.00189 0.00369 0.00689 Eigenvalues --- 0.01076 0.01200 0.01372 0.01585 0.01778 Eigenvalues --- 0.02194 0.02386 0.02702 0.03004 0.03213 Eigenvalues --- 0.03540 0.03711 0.03812 0.03919 0.04188 Eigenvalues --- 0.04426 0.04625 0.04742 0.04993 0.05195 Eigenvalues --- 0.06170 0.06323 0.06625 0.06738 0.07059 Eigenvalues --- 0.07974 0.08867 0.10051 0.11297 0.12907 Eigenvalues --- 0.13032 0.14463 0.17556 0.18360 0.18548 Eigenvalues --- 0.20201 0.22655 0.24758 0.26542 0.31724 Eigenvalues --- 0.39308 0.39877 0.40087 0.40219 0.40619 Eigenvalues --- 0.40963 0.41623 0.41910 0.43264 0.43351 Eigenvalues --- 0.44130 0.49790 0.78628 0.88144 0.92851 Eigenvalues --- 0.94978 1.13456 1.24525 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 R12 1 -0.64611 -0.51238 -0.23764 0.11061 0.09910 D29 D33 D82 R9 D67 1 -0.09874 -0.09448 0.09207 0.09131 -0.09084 RFO step: Lambda0=1.647935432D-05 Lambda=-9.64499562D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.06651062 RMS(Int)= 0.00234364 Iteration 2 RMS(Cart)= 0.00227443 RMS(Int)= 0.00075238 Iteration 3 RMS(Cart)= 0.00000231 RMS(Int)= 0.00075238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10166 0.00997 0.00000 0.01360 0.01360 2.11526 R2 2.79779 0.04611 0.00000 0.04324 0.04297 2.84076 R3 2.88425 -0.00821 0.00000 -0.03124 -0.03114 2.85310 R4 2.09393 0.00941 0.00000 0.01130 0.01130 2.10523 R5 2.10189 0.00978 0.00000 0.01229 0.01229 2.11418 R6 2.80478 0.00653 0.00000 0.00162 0.00132 2.80610 R7 2.09354 0.00930 0.00000 0.01095 0.01095 2.10449 R8 2.06647 0.00533 0.00000 0.00861 0.00861 2.07508 R9 2.72795 -0.00950 0.00000 -0.04717 -0.04688 2.68107 R10 4.41766 -0.03265 0.00000 -0.14551 -0.14591 4.27175 R11 2.06468 0.00617 0.00000 0.00845 0.00845 2.07313 R12 2.70135 -0.00800 0.00000 -0.03514 -0.03509 2.66625 R13 5.04365 -0.03377 0.00000 -0.13967 -0.13933 4.90432 R14 2.72709 -0.01821 0.00000 -0.01633 -0.01592 2.71116 R15 2.05805 0.00529 0.00000 0.00706 0.00706 2.06512 R16 2.06909 0.00661 0.00000 0.00570 0.00570 2.07478 R17 2.60212 0.03782 0.00000 0.01980 0.01981 2.62193 R18 2.69601 0.06984 0.00000 0.05443 0.05445 2.75046 R19 2.06587 0.00881 0.00000 0.00461 0.00461 2.07049 R20 2.67261 0.06976 0.00000 0.05567 0.05579 2.72841 R21 2.05575 0.01001 0.00000 0.00638 0.00638 2.06213 R22 2.70614 0.00200 0.00000 -0.01579 -0.01593 2.69022 R23 2.31397 -0.00580 0.00000 -0.00707 -0.00707 2.30690 R24 2.69699 0.00079 0.00000 -0.02026 -0.02052 2.67647 R25 2.31327 -0.00600 0.00000 -0.00652 -0.00652 2.30675 A1 1.88303 0.00089 0.00000 0.00362 0.00405 1.88708 A2 1.84969 -0.00229 0.00000 -0.01041 -0.01034 1.83935 A3 1.88213 -0.00164 0.00000 -0.00264 -0.00269 1.87944 A4 1.99362 -0.00586 0.00000 -0.00866 -0.00927 1.98436 A5 1.94084 0.00596 0.00000 0.00323 0.00307 1.94391 A6 1.90900 0.00264 0.00000 0.01413 0.01445 1.92345 A7 1.89451 -0.00264 0.00000 -0.00313 -0.00267 1.89183 A8 1.89821 -0.00086 0.00000 0.01702 0.01599 1.91420 A9 1.95712 0.00601 0.00000 0.00086 0.00098 1.95810 A10 1.88355 -0.00081 0.00000 -0.01179 -0.01143 1.87213 A11 1.90195 -0.00172 0.00000 -0.00328 -0.00347 1.89848 A12 1.92682 -0.00027 0.00000 -0.00030 -0.00013 1.92669 A13 2.00022 0.00245 0.00000 0.01900 0.01640 2.01662 A14 1.85999 0.01534 0.00000 0.05902 0.05771 1.91770 A15 1.99101 -0.01089 0.00000 -0.06071 -0.06035 1.93066 A16 1.99181 0.00467 0.00000 0.01787 0.01574 2.00755 A17 1.69478 -0.00423 0.00000 -0.01998 -0.01964 1.67515 A18 1.92624 -0.01052 0.00000 -0.02785 -0.02672 1.89952 A19 2.04151 0.00485 0.00000 0.01952 0.01832 2.05983 A20 1.94086 0.00786 0.00000 0.03289 0.02985 1.97072 A21 1.78409 -0.01120 0.00000 -0.05832 -0.05777 1.72633 A22 2.05943 0.00489 0.00000 0.01546 0.01415 2.07357 A23 1.65402 -0.00282 0.00000 -0.00461 -0.00446 1.64956 A24 1.93657 -0.01105 0.00000 -0.03444 -0.03310 1.90347 A25 1.92152 0.01594 0.00000 0.04037 0.03958 1.96110 A26 2.11176 0.00304 0.00000 0.01602 0.01295 2.12472 A27 1.97602 -0.00344 0.00000 0.02368 0.02069 1.99671 A28 2.03691 0.00496 0.00000 0.00049 0.00006 2.03697 A29 1.99664 0.00741 0.00000 0.04657 0.04412 2.04076 A30 1.93744 0.00457 0.00000 0.04220 0.03879 1.97623 A31 1.77856 0.00482 0.00000 0.02796 0.02781 1.80637 A32 1.96534 -0.00230 0.00000 -0.03229 -0.03231 1.93303 A33 1.80764 -0.01085 0.00000 -0.05104 -0.05126 1.75638 A34 1.86414 -0.00823 0.00000 -0.00492 -0.00477 1.85936 A35 2.00254 0.01010 0.00000 0.03409 0.03433 2.03686 A36 2.03090 0.00640 0.00000 0.02406 0.02223 2.05313 A37 1.81682 -0.00357 0.00000 -0.00524 -0.00534 1.81149 A38 1.69780 -0.00003 0.00000 -0.01858 -0.01892 1.67888 A39 1.88945 -0.00549 0.00000 -0.02931 -0.02887 1.86058 A40 1.90481 -0.01026 0.00000 -0.01507 -0.01523 1.88958 A41 2.06203 0.01006 0.00000 0.02990 0.02963 2.09166 A42 2.04193 0.00619 0.00000 0.02342 0.02274 2.06467 A43 1.87916 0.00061 0.00000 0.00595 0.00605 1.88521 A44 2.34428 0.00986 0.00000 0.01363 0.01349 2.35777 A45 2.05972 -0.01044 0.00000 -0.01947 -0.01959 2.04013 A46 1.90084 -0.00028 0.00000 0.00115 0.00110 1.90193 A47 2.33307 0.00854 0.00000 0.01053 0.01053 2.34360 A48 2.04902 -0.00818 0.00000 -0.01143 -0.01143 2.03759 A49 1.81633 0.01896 0.00000 0.01873 0.01849 1.83482 D1 -0.01408 -0.00071 0.00000 0.00084 0.00091 -0.01316 D2 2.03100 -0.00361 0.00000 -0.00555 -0.00540 2.02560 D3 -2.11623 -0.00057 0.00000 0.00650 0.00641 -2.10982 D4 -2.06564 0.00506 0.00000 0.01659 0.01657 -2.04907 D5 -0.02056 0.00217 0.00000 0.01019 0.01026 -0.01031 D6 2.11539 0.00520 0.00000 0.02224 0.02207 2.13746 D7 2.04656 0.00125 0.00000 0.00170 0.00190 2.04845 D8 -2.19155 -0.00165 0.00000 -0.00469 -0.00442 -2.19597 D9 -0.05560 0.00139 0.00000 0.00736 0.00740 -0.04821 D10 1.05877 0.00692 0.00000 0.03683 0.03754 1.09630 D11 -1.16207 -0.01328 0.00000 -0.04770 -0.04838 -1.21045 D12 2.99097 -0.00405 0.00000 -0.01631 -0.01587 2.97510 D13 3.12936 0.00314 0.00000 0.02939 0.03053 -3.12330 D14 0.90852 -0.01706 0.00000 -0.05514 -0.05538 0.85313 D15 -1.22163 -0.00784 0.00000 -0.02375 -0.02287 -1.24450 D16 -0.96595 0.00877 0.00000 0.03851 0.03919 -0.92676 D17 3.09639 -0.01144 0.00000 -0.04602 -0.04672 3.04967 D18 0.96625 -0.00221 0.00000 -0.01463 -0.01421 0.95204 D19 2.86421 -0.00126 0.00000 -0.01812 -0.01870 2.84551 D20 -0.98125 0.02234 0.00000 0.07155 0.07148 -0.90976 D21 1.08629 0.00678 0.00000 0.01384 0.01388 1.10017 D22 -1.36693 -0.00530 0.00000 -0.01912 -0.01964 -1.38656 D23 1.07080 0.01830 0.00000 0.07055 0.07055 1.14135 D24 3.13833 0.00274 0.00000 0.01285 0.01295 -3.13190 D25 0.71003 -0.00804 0.00000 -0.03039 -0.03073 0.67931 D26 -3.13542 0.01557 0.00000 0.05928 0.05946 -3.07596 D27 -1.06789 0.00001 0.00000 0.00157 0.00186 -1.06603 D28 -0.88506 0.00766 0.00000 0.03768 0.03861 -0.84646 D29 1.41838 0.02802 0.00000 0.15385 0.15520 1.57358 D30 -3.11089 -0.01107 0.00000 -0.04689 -0.04703 3.12527 D31 -0.80744 0.00929 0.00000 0.06928 0.06956 -0.73788 D32 1.28551 -0.00219 0.00000 -0.01561 -0.01555 1.26996 D33 -2.69423 0.01817 0.00000 0.10057 0.10105 -2.59318 D34 0.82681 0.01056 0.00000 0.02385 0.02413 0.85094 D35 2.81773 0.00270 0.00000 0.02005 0.01983 2.83755 D36 -1.25701 0.00169 0.00000 -0.00529 -0.00418 -1.26119 D37 2.93888 0.00640 0.00000 0.00904 0.00950 2.94838 D38 -1.35338 -0.00146 0.00000 0.00525 0.00519 -1.34819 D39 0.85506 -0.00247 0.00000 -0.02009 -0.01881 0.83625 D40 -1.26649 0.00589 0.00000 0.00952 0.00896 -1.25753 D41 0.72443 -0.00198 0.00000 0.00573 0.00465 0.72908 D42 2.93288 -0.00299 0.00000 -0.01961 -0.01936 2.91352 D43 1.04138 -0.01632 0.00000 -0.07243 -0.07308 0.96830 D44 -1.31818 -0.03363 0.00000 -0.17808 -0.17859 -1.49677 D45 -2.81205 0.00755 0.00000 0.02018 0.01981 -2.79224 D46 1.11157 -0.00976 0.00000 -0.08547 -0.08570 1.02588 D47 -0.93191 -0.00076 0.00000 -0.00026 -0.00051 -0.93243 D48 2.99171 -0.01807 0.00000 -0.10592 -0.10602 2.88569 D49 -1.32005 -0.00554 0.00000 -0.00620 -0.00644 -1.32649 D50 3.01029 0.00618 0.00000 0.01698 0.01671 3.02701 D51 0.88799 0.00126 0.00000 0.00997 0.00970 0.89770 D52 2.88744 -0.00737 0.00000 -0.01272 -0.01290 2.87454 D53 0.93460 0.00435 0.00000 0.01047 0.01025 0.94485 D54 -1.18770 -0.00057 0.00000 0.00346 0.00324 -1.18446 D55 0.75053 -0.00765 0.00000 -0.01597 -0.01564 0.73489 D56 -1.20232 0.00407 0.00000 0.00722 0.00751 -1.19480 D57 2.95857 -0.00085 0.00000 0.00021 0.00050 2.95907 D58 -0.04842 -0.00015 0.00000 0.00426 0.00455 -0.04387 D59 -2.37867 -0.02113 0.00000 -0.11102 -0.11113 -2.48980 D60 2.37590 0.01793 0.00000 0.09657 0.09730 2.47321 D61 0.04565 -0.00306 0.00000 -0.01871 -0.01838 0.02728 D62 0.22247 0.00237 0.00000 0.00628 0.00633 0.22879 D63 2.02059 -0.00261 0.00000 -0.02164 -0.02171 1.99888 D64 -1.87271 0.00611 0.00000 0.02995 0.03002 -1.84269 D65 -1.84221 0.00605 0.00000 0.03164 0.03186 -1.81034 D66 -0.04408 0.00107 0.00000 0.00372 0.00383 -0.04026 D67 2.34581 0.00979 0.00000 0.05531 0.05555 2.40136 D68 2.16276 -0.00350 0.00000 -0.02371 -0.02351 2.13925 D69 -2.32230 -0.00848 0.00000 -0.05163 -0.05155 -2.37385 D70 0.06758 0.00024 0.00000 -0.00004 0.00018 0.06776 D71 -2.10139 0.00245 0.00000 -0.00621 -0.00646 -2.10785 D72 1.06657 -0.00134 0.00000 -0.01862 -0.01889 1.04767 D73 -0.16321 0.00242 0.00000 0.00856 0.00825 -0.15496 D74 3.00475 -0.00136 0.00000 -0.00385 -0.00419 3.00056 D75 2.09890 0.01408 0.00000 0.07032 0.07093 2.16983 D76 -1.01633 0.01030 0.00000 0.05791 0.05849 -0.95784 D77 2.11349 -0.00968 0.00000 -0.03043 -0.03010 2.08339 D78 -1.03521 -0.00377 0.00000 -0.00965 -0.00931 -1.04452 D79 0.23359 -0.00327 0.00000 -0.01352 -0.01345 0.22014 D80 -2.91511 0.00264 0.00000 0.00726 0.00734 -2.90778 D81 -2.16601 -0.01387 0.00000 -0.06784 -0.06794 -2.23395 D82 0.96847 -0.00796 0.00000 -0.04706 -0.04715 0.92132 D83 -0.32063 -0.00029 0.00000 0.01283 0.01284 -0.30779 D84 2.82672 -0.00517 0.00000 -0.00415 -0.00375 2.82298 D85 0.29744 0.00043 0.00000 -0.01214 -0.01204 0.28540 D86 -2.86563 0.00378 0.00000 -0.00169 -0.00173 -2.86735 Item Value Threshold Converged? Maximum Force 0.069838 0.000450 NO RMS Force 0.013039 0.000300 NO Maximum Displacement 0.296251 0.001800 NO RMS Displacement 0.066680 0.001200 NO Predicted change in Energy=-5.595742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.500729 1.328295 1.429477 2 1 0 -3.929725 1.226420 0.400633 3 6 0 -2.725481 2.614929 1.487527 4 1 0 -2.780810 3.106024 0.483822 5 6 0 -4.686480 1.291717 2.363364 6 1 0 -5.264306 0.357968 2.358615 7 6 0 -3.358712 3.536531 2.464598 8 1 0 -2.768089 4.386035 2.829334 9 6 0 -4.739043 3.716930 2.234721 10 6 0 -5.455740 2.474277 2.212785 11 6 0 -4.002751 1.134575 4.512256 12 6 0 -3.035575 2.123792 4.617524 13 1 0 -5.111619 4.465501 1.531110 14 1 0 -6.261049 2.451942 1.466848 15 6 0 -3.514514 3.128924 5.536717 16 6 0 -5.075522 1.505544 5.423283 17 8 0 -4.650139 2.601076 6.213748 18 8 0 -3.178424 4.266245 5.826187 19 8 0 -6.198218 1.076838 5.637340 20 1 0 -1.655206 2.449765 1.747237 21 1 0 -2.841548 0.448517 1.609912 22 1 0 -1.980053 1.849449 4.654960 23 1 0 -3.650832 0.097272 4.537101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.119346 0.000000 3 C 1.503266 2.135299 0.000000 4 H 2.138427 2.204503 1.118776 0.000000 5 C 1.509797 2.104580 2.522598 3.233568 0.000000 6 H 2.216988 2.523690 3.506894 4.151435 1.098086 7 C 2.442939 3.150018 1.484924 2.107790 2.610059 8 H 3.441822 4.151042 2.222404 2.672081 3.670444 9 C 2.808454 3.197110 2.413946 2.696947 2.429191 10 C 2.397689 2.677642 2.828445 3.247101 1.418761 11 C 3.129390 4.113297 3.601646 4.648444 2.260513 12 C 3.318559 4.403062 3.183435 4.256428 2.915318 13 H 3.528081 3.628567 3.019962 2.894418 3.308518 14 H 2.980494 2.841442 3.539384 3.675082 2.151542 15 C 4.484627 5.492839 4.157247 5.105937 3.849546 16 C 4.296728 5.159242 4.716312 5.676752 3.091954 17 O 5.082358 6.016725 5.103103 6.048257 4.067088 18 O 5.297781 6.264313 4.664329 5.481338 4.807618 19 O 5.004576 5.708900 5.625528 6.508073 3.612540 20 H 2.182802 2.912619 1.113650 1.814905 3.302925 21 H 1.114041 1.803225 2.172969 2.886887 2.163897 22 H 3.603859 4.721089 3.342791 4.429287 3.589878 23 H 3.345934 4.296874 4.061376 5.122363 2.687824 6 7 8 9 10 6 H 0.000000 7 C 3.707531 0.000000 8 H 4.762143 1.097053 0.000000 9 C 3.402040 1.410921 2.164700 0.000000 10 C 2.129947 2.364174 3.355357 1.434686 0.000000 11 C 2.613965 3.221348 3.863756 3.521058 3.032086 12 C 3.631536 2.595254 2.896017 3.334313 3.429695 13 H 4.192839 2.192502 2.680267 1.092813 2.132621 14 H 2.484647 3.255057 4.218751 2.122811 1.097927 15 C 4.565118 3.102956 3.076914 3.570490 3.904542 16 C 3.277920 3.978211 4.511103 3.894916 3.374953 17 O 4.502309 4.074186 4.264088 4.133484 4.083231 18 O 5.625797 3.444600 3.027185 3.954226 4.631845 19 O 3.484107 4.917232 5.531859 4.547207 3.772490 20 H 4.216041 2.144202 2.481650 3.369480 3.829020 21 H 2.537423 3.245578 4.122674 3.830587 3.361720 22 H 4.275984 3.089439 3.223070 4.117896 4.293603 23 H 2.723429 4.026053 4.699914 4.425729 3.782894 11 12 13 14 15 11 C 0.000000 12 C 1.387466 0.000000 13 H 4.605636 4.395396 0.000000 14 H 4.013712 4.520855 2.319426 0.000000 15 C 2.294629 1.443810 4.514650 4.956369 0.000000 16 C 1.455481 2.278785 4.889954 4.237278 2.254989 17 O 2.337694 2.320032 5.061239 5.015011 1.423601 18 O 3.494751 2.464016 4.714300 5.638981 1.220757 19 O 2.467634 3.484027 5.433677 4.391795 3.379859 20 H 3.858241 3.201598 4.007080 4.614371 4.275329 21 H 3.200417 3.448177 4.614715 3.965750 4.801798 22 H 2.150051 1.091235 5.138956 5.371591 2.183832 23 H 1.095655 2.119385 5.500118 4.667350 3.195109 16 17 18 19 20 16 C 0.000000 17 O 1.416325 0.000000 18 O 3.373838 2.255867 0.000000 19 O 1.220678 2.247687 4.396263 0.000000 20 H 5.109151 5.379799 4.717799 6.136512 0.000000 21 H 4.544199 5.394425 5.697851 5.280359 2.330507 22 H 3.207884 3.181843 2.940879 4.399422 2.986763 23 H 2.190499 3.174711 4.389219 2.942660 4.159338 21 22 23 21 H 0.000000 22 H 3.460795 0.000000 23 H 3.057245 2.423947 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.436070 -0.635468 -0.849622 2 1 0 -3.372055 -1.118342 -0.470545 3 6 0 -2.522682 0.838395 -0.566714 4 1 0 -3.503078 1.045330 -0.069057 5 6 0 -1.306601 -1.327085 -0.124740 6 1 0 -1.204261 -2.402133 -0.323717 7 6 0 -1.453362 1.228091 0.387062 8 1 0 -1.203277 2.292710 0.474061 9 6 0 -1.435780 0.428403 1.549340 10 6 0 -1.324221 -0.969880 1.248204 11 6 0 0.687791 -0.733290 -1.007761 12 6 0 0.615082 0.650861 -1.070225 13 1 0 -2.065860 0.655410 2.412883 14 1 0 -1.915463 -1.606028 1.919914 15 6 0 1.599679 1.196960 -0.166383 16 6 0 1.772734 -1.050106 -0.090727 17 8 0 2.469887 0.141150 0.226864 18 8 0 1.819402 2.299632 0.309101 19 8 0 2.184528 -2.080069 0.418839 20 1 0 -2.456014 1.449560 -1.495288 21 1 0 -2.371037 -0.835848 -1.943562 22 1 0 0.466150 1.143952 -2.032240 23 1 0 0.654942 -1.271596 -1.961495 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570162 0.7138773 0.5778468 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 456.3415937765 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 -0.001463 -0.010195 0.004105 Ang= -1.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.825115363605E-01 A.U. after 17 cycles NFock= 16 Conv=0.61D-08 -V/T= 1.0018 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 0.002304325 -0.019730230 0.020611852 2 1 -0.002237521 -0.004021236 -0.004176947 3 6 0.005171136 -0.007566700 0.024723932 4 1 0.003682025 0.004916263 -0.003254849 5 6 -0.020486823 -0.001613515 -0.003813579 6 1 0.004328194 -0.006749848 0.007779332 7 6 0.002682544 0.036484114 0.000381239 8 1 0.004085133 -0.001496946 0.005215726 9 6 -0.005468661 -0.069924284 -0.015101106 10 6 0.044603092 0.032168464 -0.029027820 11 6 0.018126155 -0.020604552 -0.029998660 12 6 0.024931878 -0.001274552 -0.022445814 13 1 -0.007678234 0.025096411 0.025570066 14 1 -0.027053428 -0.003725246 0.024137344 15 6 -0.008542530 0.029729835 0.018800232 16 6 -0.036893693 0.005269030 0.016911632 17 8 -0.005849834 0.006085058 -0.011909775 18 8 -0.000897534 -0.000346698 0.005298108 19 8 0.000464549 0.000390224 0.004236334 20 1 0.004324113 -0.001964022 -0.000396491 21 1 0.002984396 -0.002971568 0.001413025 22 1 0.007746458 0.010325754 -0.017392960 23 1 -0.010325742 -0.008475758 -0.017560822 ------------------------------------------------------------------- Cartesian Forces: Max 0.069924284 RMS 0.017960175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038571443 RMS 0.008918449 Search for a saddle point. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07494 0.00127 0.00189 0.00274 0.00689 Eigenvalues --- 0.01081 0.01189 0.01442 0.01607 0.01838 Eigenvalues --- 0.02193 0.02357 0.02753 0.03006 0.03153 Eigenvalues --- 0.03507 0.03700 0.03791 0.03895 0.04222 Eigenvalues --- 0.04400 0.04534 0.04718 0.04947 0.05177 Eigenvalues --- 0.06020 0.06204 0.06594 0.06773 0.07017 Eigenvalues --- 0.07969 0.08842 0.09940 0.11282 0.12849 Eigenvalues --- 0.12931 0.14358 0.17284 0.18282 0.18502 Eigenvalues --- 0.19602 0.22622 0.24611 0.26483 0.31787 Eigenvalues --- 0.39315 0.39877 0.40086 0.40219 0.40618 Eigenvalues --- 0.40954 0.41621 0.41912 0.43247 0.43349 Eigenvalues --- 0.44121 0.49651 0.78481 0.88141 0.92766 Eigenvalues --- 0.94481 1.13444 1.23766 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 R9 1 -0.68414 -0.54676 -0.24257 0.09659 0.08758 D42 A26 D40 D69 D67 1 0.07403 -0.07366 0.07299 0.07229 -0.07208 RFO step: Lambda0=7.362492344D-03 Lambda=-7.33573393D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.06627247 RMS(Int)= 0.00556998 Iteration 2 RMS(Cart)= 0.00518409 RMS(Int)= 0.00157412 Iteration 3 RMS(Cart)= 0.00004667 RMS(Int)= 0.00157335 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00157335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11526 0.00506 0.00000 0.01237 0.01237 2.12763 R2 2.84076 0.02434 0.00000 0.05238 0.05243 2.89319 R3 2.85310 -0.00196 0.00000 -0.02197 -0.02185 2.83125 R4 2.10523 0.00434 0.00000 0.00899 0.00899 2.11422 R5 2.11418 0.00490 0.00000 0.01207 0.01207 2.12625 R6 2.80610 0.00531 0.00000 -0.00633 -0.00641 2.79969 R7 2.10449 0.00435 0.00000 0.00977 0.00977 2.11426 R8 2.07508 0.00343 0.00000 0.00634 0.00634 2.08142 R9 2.68107 0.00425 0.00000 -0.02033 -0.01915 2.66192 R10 4.27175 -0.03021 0.00000 0.03007 0.02964 4.30139 R11 2.07313 0.00277 0.00000 0.00457 0.00457 2.07770 R12 2.66625 0.00272 0.00000 -0.03381 -0.03382 2.63244 R13 4.90432 -0.03229 0.00000 0.05299 0.05267 4.95699 R14 2.71116 -0.01636 0.00000 0.02461 0.02600 2.73716 R15 2.06512 0.00335 0.00000 0.00541 0.00541 2.07052 R16 2.07478 0.00352 0.00000 0.00152 0.00152 2.07631 R17 2.62193 0.02495 0.00000 0.00467 0.00367 2.62560 R18 2.75046 0.03857 0.00000 0.07019 0.07030 2.82076 R19 2.07049 0.00431 0.00000 0.00084 0.00084 2.07133 R20 2.72841 0.03714 0.00000 0.06645 0.06659 2.79500 R21 2.06213 0.00430 0.00000 0.00075 0.00075 2.06288 R22 2.69022 0.00285 0.00000 -0.00279 -0.00313 2.68709 R23 2.30690 0.00069 0.00000 0.00192 0.00192 2.30882 R24 2.67647 0.00236 0.00000 0.00276 0.00241 2.67887 R25 2.30675 0.00018 0.00000 0.00009 0.00009 2.30684 A1 1.88708 0.00015 0.00000 0.00166 0.00219 1.88927 A2 1.83935 -0.00072 0.00000 -0.00771 -0.00764 1.83171 A3 1.87944 -0.00108 0.00000 -0.00204 -0.00221 1.87723 A4 1.98436 -0.00378 0.00000 -0.00781 -0.00915 1.97521 A5 1.94391 0.00327 0.00000 0.00316 0.00332 1.94723 A6 1.92345 0.00198 0.00000 0.01208 0.01282 1.93627 A7 1.89183 -0.00192 0.00000 -0.00570 -0.00553 1.88631 A8 1.91420 0.00061 0.00000 0.02926 0.02768 1.94188 A9 1.95810 0.00286 0.00000 -0.00591 -0.00531 1.95279 A10 1.87213 -0.00051 0.00000 -0.01616 -0.01541 1.85672 A11 1.89848 -0.00114 0.00000 -0.00472 -0.00502 1.89346 A12 1.92669 -0.00010 0.00000 0.00218 0.00228 1.92897 A13 2.01662 0.00130 0.00000 0.01950 0.01415 2.03077 A14 1.91770 0.01101 0.00000 0.07721 0.07286 1.99056 A15 1.93066 -0.00964 0.00000 -0.07847 -0.07722 1.85344 A16 2.00755 0.00333 0.00000 0.03194 0.02776 2.03531 A17 1.67515 -0.00266 0.00000 -0.03827 -0.03841 1.63673 A18 1.89952 -0.00731 0.00000 -0.04301 -0.03972 1.85979 A19 2.05983 0.00261 0.00000 0.00975 0.00490 2.06472 A20 1.97072 0.00623 0.00000 0.06796 0.06141 2.03213 A21 1.72633 -0.00969 0.00000 -0.08909 -0.08690 1.63943 A22 2.07357 0.00260 0.00000 0.02089 0.01739 2.09097 A23 1.64956 -0.00193 0.00000 -0.02677 -0.02759 1.62197 A24 1.90347 -0.00719 0.00000 -0.04802 -0.04447 1.85900 A25 1.96110 0.01015 0.00000 0.03076 0.02864 1.98973 A26 2.12472 0.00164 0.00000 0.03320 0.02847 2.15319 A27 1.99671 -0.00145 0.00000 0.02848 0.02352 2.02022 A28 2.03697 0.00235 0.00000 0.00875 0.00734 2.04431 A29 2.04076 0.00614 0.00000 0.05787 0.05293 2.09368 A30 1.97623 0.00324 0.00000 0.04053 0.03385 2.01008 A31 1.80637 0.00329 0.00000 0.01288 0.01212 1.81849 A32 1.93303 -0.00254 0.00000 -0.02831 -0.02820 1.90484 A33 1.75638 -0.00826 0.00000 -0.08846 -0.08739 1.66899 A34 1.85936 -0.00414 0.00000 0.00395 0.00397 1.86334 A35 2.03686 0.00742 0.00000 0.06175 0.06059 2.09745 A36 2.05313 0.00364 0.00000 0.02580 0.02091 2.07405 A37 1.81149 -0.00141 0.00000 0.00079 -0.00015 1.81134 A38 1.67888 -0.00160 0.00000 -0.02740 -0.02703 1.65185 A39 1.86058 -0.00484 0.00000 -0.07503 -0.07367 1.78691 A40 1.88958 -0.00504 0.00000 -0.00299 -0.00335 1.88623 A41 2.09166 0.00647 0.00000 0.04824 0.04684 2.13849 A42 2.06467 0.00374 0.00000 0.02717 0.02360 2.08827 A43 1.88521 -0.00041 0.00000 -0.00824 -0.00795 1.87727 A44 2.35777 0.00501 0.00000 0.00989 0.00969 2.36746 A45 2.04013 -0.00464 0.00000 -0.00184 -0.00205 2.03808 A46 1.90193 -0.00151 0.00000 -0.01691 -0.01668 1.88525 A47 2.34360 0.00444 0.00000 0.00862 0.00846 2.35206 A48 2.03759 -0.00289 0.00000 0.00845 0.00829 2.04588 A49 1.83482 0.01191 0.00000 0.02923 0.02879 1.86361 D1 -0.01316 -0.00025 0.00000 -0.00364 -0.00351 -0.01667 D2 2.02560 -0.00161 0.00000 -0.01004 -0.00989 2.01571 D3 -2.10982 0.00067 0.00000 0.00971 0.00958 -2.10024 D4 -2.04907 0.00276 0.00000 0.00941 0.00982 -2.03925 D5 -0.01031 0.00139 0.00000 0.00301 0.00344 -0.00687 D6 2.13746 0.00368 0.00000 0.02276 0.02291 2.16037 D7 2.04845 0.00041 0.00000 -0.00327 -0.00292 2.04553 D8 -2.19597 -0.00095 0.00000 -0.00968 -0.00930 -2.20527 D9 -0.04821 0.00134 0.00000 0.01007 0.01017 -0.03803 D10 1.09630 0.00615 0.00000 0.05614 0.05701 1.15332 D11 -1.21045 -0.01055 0.00000 -0.08290 -0.08364 -1.29409 D12 2.97510 -0.00242 0.00000 -0.02925 -0.02872 2.94638 D13 -3.12330 0.00379 0.00000 0.04890 0.04990 -3.07340 D14 0.85313 -0.01290 0.00000 -0.09013 -0.09076 0.76237 D15 -1.24450 -0.00478 0.00000 -0.03648 -0.03583 -1.28033 D16 -0.92676 0.00684 0.00000 0.05686 0.05760 -0.86916 D17 3.04967 -0.00985 0.00000 -0.08218 -0.08306 2.96661 D18 0.95204 -0.00173 0.00000 -0.02853 -0.02813 0.92390 D19 2.84551 -0.00225 0.00000 -0.05438 -0.05421 2.79130 D20 -0.90976 0.01601 0.00000 0.10282 0.10401 -0.80575 D21 1.10017 0.00484 0.00000 0.02482 0.02494 1.12511 D22 -1.38656 -0.00449 0.00000 -0.05460 -0.05490 -1.44147 D23 1.14135 0.01377 0.00000 0.10261 0.10332 1.24467 D24 -3.13190 0.00260 0.00000 0.02461 0.02425 -3.10766 D25 0.67931 -0.00622 0.00000 -0.06860 -0.06866 0.61065 D26 -3.07596 0.01204 0.00000 0.08861 0.08956 -2.98640 D27 -1.06603 0.00087 0.00000 0.01060 0.01049 -1.05554 D28 -0.84646 0.00768 0.00000 0.07350 0.07528 -0.77117 D29 1.57358 0.02472 0.00000 0.23351 0.23619 1.80978 D30 3.12527 -0.00783 0.00000 -0.05811 -0.05878 3.06649 D31 -0.73788 0.00921 0.00000 0.10190 0.10213 -0.63574 D32 1.26996 -0.00197 0.00000 -0.00237 -0.00211 1.26786 D33 -2.59318 0.01507 0.00000 0.15764 0.15880 -2.43438 D34 0.85094 0.00693 0.00000 0.01381 0.01364 0.86458 D35 2.83755 0.00277 0.00000 0.01289 0.01221 2.84976 D36 -1.26119 0.00089 0.00000 -0.02346 -0.02248 -1.28367 D37 2.94838 0.00379 0.00000 -0.00999 -0.00956 2.93882 D38 -1.34819 -0.00037 0.00000 -0.01091 -0.01099 -1.35918 D39 0.83625 -0.00226 0.00000 -0.04726 -0.04567 0.79057 D40 -1.25753 0.00400 0.00000 -0.00527 -0.00621 -1.26375 D41 0.72908 -0.00016 0.00000 -0.00619 -0.00764 0.72144 D42 2.91352 -0.00204 0.00000 -0.04253 -0.04233 2.87119 D43 0.96830 -0.01374 0.00000 -0.11737 -0.11877 0.84953 D44 -1.49677 -0.02862 0.00000 -0.26358 -0.26512 -1.76190 D45 -2.79224 0.00469 0.00000 0.03711 0.03752 -2.75472 D46 1.02588 -0.01019 0.00000 -0.10910 -0.10884 0.91704 D47 -0.93243 -0.00123 0.00000 -0.01804 -0.01809 -0.95052 D48 2.88569 -0.01611 0.00000 -0.16425 -0.16445 2.72124 D49 -1.32649 -0.00343 0.00000 -0.02625 -0.02617 -1.35265 D50 3.02701 0.00265 0.00000 -0.01497 -0.01462 3.01239 D51 0.89770 0.00076 0.00000 -0.00951 -0.00996 0.88774 D52 2.87454 -0.00395 0.00000 -0.01437 -0.01472 2.85982 D53 0.94485 0.00212 0.00000 -0.00309 -0.00317 0.94168 D54 -1.18446 0.00024 0.00000 0.00237 0.00149 -1.18297 D55 0.73489 -0.00367 0.00000 -0.01000 -0.00951 0.72538 D56 -1.19480 0.00240 0.00000 0.00128 0.00204 -1.19276 D57 2.95907 0.00052 0.00000 0.00674 0.00670 2.96577 D58 -0.04387 0.00060 0.00000 0.01341 0.01395 -0.02993 D59 -2.48980 -0.01700 0.00000 -0.14845 -0.14768 -2.63748 D60 2.47321 0.01517 0.00000 0.15014 0.15044 2.62365 D61 0.02728 -0.00244 0.00000 -0.01172 -0.01119 0.01609 D62 0.22879 0.00170 0.00000 0.01453 0.01432 0.24312 D63 1.99888 -0.00220 0.00000 -0.01625 -0.01644 1.98245 D64 -1.84269 0.00526 0.00000 0.08257 0.08344 -1.75925 D65 -1.81034 0.00481 0.00000 0.03886 0.03889 -1.77145 D66 -0.04026 0.00090 0.00000 0.00807 0.00813 -0.03213 D67 2.40136 0.00836 0.00000 0.10689 0.10801 2.50937 D68 2.13925 -0.00296 0.00000 -0.05697 -0.05815 2.08110 D69 -2.37385 -0.00687 0.00000 -0.08775 -0.08891 -2.46276 D70 0.06776 0.00059 0.00000 0.01107 0.01097 0.07873 D71 -2.10785 0.00127 0.00000 0.00063 0.00108 -2.10677 D72 1.04767 -0.00159 0.00000 -0.01379 -0.01343 1.03424 D73 -0.15496 0.00172 0.00000 0.00440 0.00398 -0.15098 D74 3.00056 -0.00114 0.00000 -0.01003 -0.01053 2.99003 D75 2.16983 0.01158 0.00000 0.12062 0.12111 2.29093 D76 -0.95784 0.00872 0.00000 0.10620 0.10660 -0.85124 D77 2.08339 -0.00599 0.00000 -0.02669 -0.02715 2.05624 D78 -1.04452 -0.00171 0.00000 -0.00873 -0.00904 -1.05357 D79 0.22014 -0.00280 0.00000 -0.01656 -0.01632 0.20381 D80 -2.90778 0.00149 0.00000 0.00140 0.00178 -2.90599 D81 -2.23395 -0.01146 0.00000 -0.12361 -0.12400 -2.35796 D82 0.92132 -0.00718 0.00000 -0.10565 -0.10590 0.81542 D83 -0.30779 0.00090 0.00000 0.01282 0.01255 -0.29524 D84 2.82298 -0.00241 0.00000 -0.00128 -0.00151 2.82147 D85 0.28540 -0.00072 0.00000 -0.00910 -0.00880 0.27660 D86 -2.86735 0.00164 0.00000 0.00251 0.00283 -2.86453 Item Value Threshold Converged? Maximum Force 0.038571 0.000450 NO RMS Force 0.008918 0.000300 NO Maximum Displacement 0.348173 0.001800 NO RMS Displacement 0.068843 0.001200 NO Predicted change in Energy=-4.878538D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468045 1.282311 1.460646 2 1 0 -3.841060 1.145432 0.407198 3 6 0 -2.694157 2.601636 1.527553 4 1 0 -2.697487 3.060839 0.500366 5 6 0 -4.701589 1.278644 2.310974 6 1 0 -5.262782 0.331884 2.354292 7 6 0 -3.365426 3.573475 2.421901 8 1 0 -2.772888 4.408255 2.823001 9 6 0 -4.741864 3.715645 2.261514 10 6 0 -5.463303 2.460258 2.222569 11 6 0 -3.986240 1.127731 4.466564 12 6 0 -3.012264 2.112973 4.572019 13 1 0 -5.202325 4.546421 1.715355 14 1 0 -6.390808 2.472398 1.633671 15 6 0 -3.507252 3.149666 5.503600 16 6 0 -5.098679 1.522609 5.380157 17 8 0 -4.661225 2.628957 6.151010 18 8 0 -3.178997 4.289456 5.796621 19 8 0 -6.230841 1.113580 5.582848 20 1 0 -1.632103 2.446618 1.843417 21 1 0 -2.812808 0.408415 1.702889 22 1 0 -1.944533 1.889634 4.530518 23 1 0 -3.697887 0.071731 4.410415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125891 0.000000 3 C 1.531012 2.165898 0.000000 4 H 2.163114 2.232762 1.125163 0.000000 5 C 1.498233 2.093470 2.528604 3.235884 0.000000 6 H 2.218782 2.544470 3.526061 4.179111 1.101439 7 C 2.486760 3.190713 1.481530 2.097912 2.657797 8 H 3.480054 4.197989 2.224467 2.686233 3.711674 9 C 2.860964 3.294834 2.443934 2.776668 2.437835 10 C 2.439087 2.766950 2.858532 3.313068 1.408629 11 C 3.054171 4.062000 3.532656 4.596577 2.276196 12 C 3.252441 4.355315 3.099799 4.192361 2.943170 13 H 3.704999 3.889864 3.179365 3.155529 3.359146 14 H 3.160505 3.125106 3.700431 3.907846 2.176522 15 C 4.453541 5.486501 4.095169 5.069118 3.888448 16 C 4.251973 5.143364 4.667825 5.651923 3.104366 17 O 5.023608 5.988730 5.024585 5.997713 4.070731 18 O 5.284614 6.274480 4.616140 5.458174 4.851084 19 O 4.965285 5.700826 5.582818 6.489069 3.615386 20 H 2.207443 2.938588 1.118820 1.821015 3.317305 21 H 1.118799 1.810888 2.203415 2.914569 2.166693 22 H 3.480524 4.599177 3.175954 4.263894 3.591803 23 H 3.196790 4.147177 3.964693 5.022355 2.621394 6 7 8 9 10 6 H 0.000000 7 C 3.756653 0.000000 8 H 4.799589 1.099472 0.000000 9 C 3.424879 1.393025 2.161444 0.000000 10 C 2.141854 2.383290 3.375432 1.448442 0.000000 11 C 2.593188 3.247725 3.864629 3.482888 2.998809 12 C 3.627040 2.623127 2.895631 3.301288 3.412933 13 H 4.263122 2.195456 2.673599 1.095674 2.162741 14 H 2.524587 3.314606 4.272165 2.158441 1.098733 15 C 4.576016 3.113935 3.051056 3.515070 3.881569 16 C 3.255859 3.995184 4.502811 3.829185 3.313985 17 O 4.478111 4.059244 4.219877 4.039254 4.013033 18 O 5.643949 3.454869 3.003574 3.907531 4.619292 19 O 3.460023 4.924760 5.516255 4.474265 3.700558 20 H 4.232602 2.146825 2.471638 3.384648 3.849939 21 H 2.536248 3.292410 4.153909 3.869249 3.391940 22 H 4.263018 3.049676 3.153607 4.038287 4.246644 23 H 2.596963 4.040659 4.709665 4.357266 3.688960 11 12 13 14 15 11 C 0.000000 12 C 1.389407 0.000000 13 H 4.553620 4.344946 0.000000 14 H 3.951628 4.491952 2.391806 0.000000 15 C 2.322304 1.479050 4.378926 4.873391 0.000000 16 C 1.492683 2.314032 4.752363 4.075274 2.279297 17 O 2.355131 2.340625 4.862560 4.839661 1.421947 18 O 3.523805 2.502904 4.562523 5.563056 1.221775 19 O 2.506895 3.518493 5.272545 4.179471 3.401450 20 H 3.763286 3.075944 4.143917 4.763395 4.172217 21 H 3.087435 3.343232 4.778392 4.131211 4.737310 22 H 2.180174 1.091629 5.059335 5.338605 2.230843 23 H 1.096100 2.159367 5.435948 4.552508 3.271862 16 17 18 19 20 16 C 0.000000 17 O 1.417598 0.000000 18 O 3.393238 2.253852 0.000000 19 O 1.220728 2.254521 4.409720 0.000000 20 H 5.037804 5.269173 4.627824 6.075254 0.000000 21 H 4.470899 5.304076 5.652894 5.218648 2.359678 22 H 3.287132 3.248540 2.980950 4.481305 2.761948 23 H 2.237781 3.239922 4.469902 2.979245 4.061654 21 22 23 21 H 0.000000 22 H 3.308080 0.000000 23 H 2.868347 2.528528 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414805 -0.631543 -0.863058 2 1 0 -3.379084 -1.104904 -0.525823 3 6 0 -2.479909 0.865397 -0.548525 4 1 0 -3.481331 1.081139 -0.083120 5 6 0 -1.344207 -1.348554 -0.098587 6 1 0 -1.206736 -2.415766 -0.333805 7 6 0 -1.460895 1.248002 0.456539 8 1 0 -1.169680 2.305868 0.526927 9 6 0 -1.352963 0.424286 1.574734 10 6 0 -1.269614 -0.987286 1.260883 11 6 0 0.632421 -0.730921 -1.043330 12 6 0 0.562452 0.655391 -1.104124 13 1 0 -1.789901 0.670332 2.548925 14 1 0 -1.669875 -1.661538 2.030552 15 6 0 1.585118 1.207010 -0.188996 16 6 0 1.747174 -1.065096 -0.108582 17 8 0 2.434532 0.135426 0.201049 18 8 0 1.824865 2.303252 0.294230 19 8 0 2.157426 -2.092449 0.407574 20 1 0 -2.375246 1.490260 -1.470669 21 1 0 -2.313987 -0.816933 -1.961774 22 1 0 0.314405 1.190868 -2.022487 23 1 0 0.508221 -1.329270 -1.953270 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2287821 0.7270500 0.5864256 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 456.1721769010 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.002001 -0.007956 0.001845 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.339103768062E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.0007 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 0.007905627 0.000079162 0.017945270 2 1 0.000921568 -0.002098398 -0.000354948 3 6 -0.002442597 -0.018389387 0.018650654 4 1 0.003087545 0.001527179 0.000312182 5 6 -0.029828200 0.011468947 -0.016996244 6 1 0.004410462 -0.002914249 0.005142365 7 6 -0.006743158 0.029354462 -0.005241466 8 1 0.002465733 -0.000793090 0.000125818 9 6 0.001101245 -0.055959746 -0.020064030 10 6 0.044434186 0.014711911 -0.029139334 11 6 0.016764674 0.001533780 0.008784724 12 6 -0.001420021 -0.007282046 0.006090462 13 1 -0.004426292 0.016065313 0.027658604 14 1 -0.016939030 -0.003932788 0.026057660 15 6 -0.005560087 0.008302668 0.000100830 16 6 -0.008589254 0.005033242 -0.000463120 17 8 -0.005148438 0.003036875 -0.012314604 18 8 -0.000894053 -0.008215138 0.002367362 19 8 0.007190819 0.001636018 0.002596843 20 1 0.000074711 -0.002408691 -0.001014653 21 1 0.001233838 0.001260369 0.001069958 22 1 0.002257256 0.010125722 -0.015519782 23 1 -0.009856532 -0.002142114 -0.015794549 ------------------------------------------------------------------- Cartesian Forces: Max 0.055959746 RMS 0.014082631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023313972 RMS 0.005644830 Search for a saddle point. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07342 -0.00236 0.00189 0.00311 0.00688 Eigenvalues --- 0.01079 0.01239 0.01442 0.01681 0.01732 Eigenvalues --- 0.02184 0.02345 0.02696 0.02895 0.03130 Eigenvalues --- 0.03457 0.03656 0.03745 0.03863 0.04190 Eigenvalues --- 0.04238 0.04474 0.04677 0.04883 0.05150 Eigenvalues --- 0.05952 0.06068 0.06436 0.06667 0.06926 Eigenvalues --- 0.07949 0.08812 0.09748 0.11157 0.12572 Eigenvalues --- 0.12814 0.14161 0.17010 0.18167 0.18429 Eigenvalues --- 0.19453 0.22576 0.24420 0.26398 0.31714 Eigenvalues --- 0.39293 0.39876 0.40084 0.40218 0.40617 Eigenvalues --- 0.40962 0.41620 0.41906 0.43206 0.43337 Eigenvalues --- 0.44123 0.49587 0.78233 0.88139 0.92723 Eigenvalues --- 0.94574 1.13442 1.23960 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R9 R12 1 -0.67585 -0.56600 -0.22462 0.10796 0.10306 A26 D69 D67 D42 D40 1 -0.07646 0.07616 -0.06969 0.06916 0.06858 RFO step: Lambda0=6.768737210D-04 Lambda=-5.59994848D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.05221559 RMS(Int)= 0.00240742 Iteration 2 RMS(Cart)= 0.00224990 RMS(Int)= 0.00091028 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.00091027 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12763 0.00028 0.00000 0.00164 0.00164 2.12927 R2 2.89319 -0.00184 0.00000 0.00873 0.00864 2.90184 R3 2.83125 -0.00360 0.00000 -0.01446 -0.01417 2.81707 R4 2.11422 -0.00003 0.00000 0.00016 0.00016 2.11439 R5 2.12625 0.00033 0.00000 0.00098 0.00098 2.12723 R6 2.79969 0.00202 0.00000 0.00106 0.00072 2.80040 R7 2.11426 0.00012 0.00000 0.00002 0.00002 2.11429 R8 2.08142 0.00046 0.00000 -0.00048 -0.00048 2.08094 R9 2.66192 -0.01497 0.00000 -0.05628 -0.05580 2.60612 R10 4.30139 -0.01170 0.00000 0.14280 0.14225 4.44364 R11 2.07770 0.00077 0.00000 0.00143 0.00143 2.07913 R12 2.63244 -0.00752 0.00000 -0.01470 -0.01469 2.61774 R13 4.95699 -0.01779 0.00000 -0.15291 -0.15263 4.80436 R14 2.73716 -0.01783 0.00000 -0.08071 -0.08020 2.65696 R15 2.07052 0.00025 0.00000 0.00206 0.00206 2.07258 R16 2.07631 0.00029 0.00000 0.00150 0.00150 2.07781 R17 2.62560 -0.00437 0.00000 -0.01544 -0.01566 2.60994 R18 2.82076 0.00390 0.00000 0.01722 0.01735 2.83811 R19 2.07133 0.00028 0.00000 -0.00560 -0.00560 2.06573 R20 2.79500 0.00421 0.00000 0.02109 0.02109 2.81609 R21 2.06288 0.00073 0.00000 0.00117 0.00117 2.06405 R22 2.68709 -0.00586 0.00000 -0.01544 -0.01570 2.67139 R23 2.30882 -0.00734 0.00000 -0.00429 -0.00429 2.30453 R24 2.67887 -0.00804 0.00000 -0.00766 -0.00773 2.67114 R25 2.30684 -0.00679 0.00000 -0.00401 -0.00401 2.30283 A1 1.88927 -0.00079 0.00000 -0.00068 -0.00068 1.88860 A2 1.83171 -0.00013 0.00000 -0.00014 0.00018 1.83189 A3 1.87723 -0.00037 0.00000 -0.00168 -0.00174 1.87549 A4 1.97521 -0.00138 0.00000 -0.00621 -0.00648 1.96873 A5 1.94723 0.00089 0.00000 -0.00152 -0.00135 1.94587 A6 1.93627 0.00167 0.00000 0.01019 0.01002 1.94630 A7 1.88631 -0.00179 0.00000 -0.00514 -0.00482 1.88148 A8 1.94188 -0.00060 0.00000 0.00623 0.00525 1.94713 A9 1.95279 0.00182 0.00000 0.00007 0.00026 1.95305 A10 1.85672 0.00075 0.00000 0.00041 0.00041 1.85713 A11 1.89346 -0.00092 0.00000 -0.00507 -0.00523 1.88823 A12 1.92897 0.00061 0.00000 0.00298 0.00355 1.93252 A13 2.03077 0.00028 0.00000 0.00606 0.00219 2.03296 A14 1.99056 0.00761 0.00000 0.04846 0.04634 2.03690 A15 1.85344 -0.00799 0.00000 -0.07075 -0.07026 1.78318 A16 2.03531 0.00155 0.00000 0.03111 0.02854 2.06386 A17 1.63673 -0.00181 0.00000 -0.02186 -0.02139 1.61534 A18 1.85979 -0.00441 0.00000 -0.03365 -0.03300 1.82680 A19 2.06472 0.00050 0.00000 -0.00262 -0.00247 2.06226 A20 2.03213 0.00311 0.00000 0.01351 0.01186 2.04399 A21 1.63943 -0.00605 0.00000 -0.02568 -0.02584 1.61359 A22 2.09097 0.00216 0.00000 0.01090 0.01084 2.10180 A23 1.62197 -0.00105 0.00000 0.00024 -0.00011 1.62186 A24 1.85900 -0.00563 0.00000 -0.02337 -0.02190 1.83710 A25 1.98973 0.00576 0.00000 0.03679 0.03600 2.02573 A26 2.15319 0.00056 0.00000 -0.01693 -0.02082 2.13237 A27 2.02022 -0.00031 0.00000 0.03674 0.03436 2.05458 A28 2.04431 0.00261 0.00000 0.01134 0.01127 2.05557 A29 2.09368 0.00274 0.00000 0.00793 0.00487 2.09855 A30 2.01008 0.00186 0.00000 0.03908 0.03603 2.04611 A31 1.81849 0.00215 0.00000 -0.04103 -0.04156 1.77693 A32 1.90484 -0.00346 0.00000 -0.00305 -0.00339 1.90145 A33 1.66899 -0.00600 0.00000 -0.04010 -0.03831 1.63069 A34 1.86334 -0.00130 0.00000 -0.00095 -0.00123 1.86210 A35 2.09745 0.00513 0.00000 0.04584 0.04389 2.14134 A36 2.07405 0.00187 0.00000 0.01799 0.01623 2.09027 A37 1.81134 -0.00088 0.00000 0.05520 0.05502 1.86636 A38 1.65185 -0.00181 0.00000 0.00143 0.00134 1.65319 A39 1.78691 -0.00469 0.00000 -0.08052 -0.08076 1.70615 A40 1.88623 -0.00233 0.00000 -0.00007 -0.00015 1.88608 A41 2.13849 0.00478 0.00000 0.01643 0.01710 2.15559 A42 2.08827 0.00194 0.00000 0.00243 0.00138 2.08965 A43 1.87727 0.00221 0.00000 0.00205 0.00201 1.87928 A44 2.36746 0.00099 0.00000 0.00047 0.00049 2.36795 A45 2.03808 -0.00325 0.00000 -0.00264 -0.00263 2.03545 A46 1.88525 0.00224 0.00000 -0.00043 -0.00029 1.88496 A47 2.35206 0.00122 0.00000 0.00724 0.00716 2.35922 A48 2.04588 -0.00346 0.00000 -0.00682 -0.00690 2.03898 A49 1.86361 -0.00033 0.00000 0.00665 0.00638 1.86999 D1 -0.01667 0.00032 0.00000 0.01069 0.01074 -0.00593 D2 2.01571 -0.00018 0.00000 0.01159 0.01127 2.02698 D3 -2.10024 0.00151 0.00000 0.02022 0.02010 -2.08014 D4 -2.03925 0.00177 0.00000 0.01486 0.01464 -2.02461 D5 -0.00687 0.00127 0.00000 0.01576 0.01517 0.00830 D6 2.16037 0.00297 0.00000 0.02440 0.02400 2.18437 D7 2.04553 -0.00011 0.00000 0.00732 0.00740 2.05294 D8 -2.20527 -0.00061 0.00000 0.00822 0.00793 -2.19733 D9 -0.03803 0.00109 0.00000 0.01685 0.01677 -0.02127 D10 1.15332 0.00527 0.00000 0.05966 0.05965 1.21297 D11 -1.29409 -0.00773 0.00000 -0.06481 -0.06573 -1.35982 D12 2.94638 -0.00135 0.00000 -0.00442 -0.00364 2.94274 D13 -3.07340 0.00350 0.00000 0.05547 0.05555 -3.01785 D14 0.76237 -0.00950 0.00000 -0.06900 -0.06983 0.69254 D15 -1.28033 -0.00312 0.00000 -0.00861 -0.00774 -1.28808 D16 -0.86916 0.00497 0.00000 0.05680 0.05672 -0.81244 D17 2.96661 -0.00803 0.00000 -0.06768 -0.06866 2.89795 D18 0.92390 -0.00166 0.00000 -0.00728 -0.00657 0.91733 D19 2.79130 -0.00105 0.00000 0.01893 0.01902 2.81032 D20 -0.80575 0.01243 0.00000 0.07062 0.07007 -0.73568 D21 1.12511 0.00341 0.00000 0.03303 0.03346 1.15857 D22 -1.44147 -0.00307 0.00000 0.01633 0.01629 -1.42518 D23 1.24467 0.01041 0.00000 0.06802 0.06733 1.31200 D24 -3.10766 0.00139 0.00000 0.03043 0.03072 -3.07693 D25 0.61065 -0.00341 0.00000 0.01209 0.01217 0.62282 D26 -2.98640 0.01006 0.00000 0.06378 0.06322 -2.92318 D27 -1.05554 0.00104 0.00000 0.02620 0.02661 -1.02893 D28 -0.77117 0.00701 0.00000 0.06123 0.06261 -0.70856 D29 1.80978 0.02121 0.00000 0.18395 0.18544 1.99522 D30 3.06649 -0.00551 0.00000 -0.05321 -0.05432 3.01217 D31 -0.63574 0.00869 0.00000 0.06952 0.06851 -0.56723 D32 1.26786 -0.00143 0.00000 -0.02057 -0.02060 1.24726 D33 -2.43438 0.01278 0.00000 0.10216 0.10224 -2.33214 D34 0.86458 0.00435 0.00000 0.04571 0.04630 0.91088 D35 2.84976 0.00244 0.00000 0.02319 0.02387 2.87363 D36 -1.28367 0.00046 0.00000 0.02295 0.02295 -1.26072 D37 2.93882 0.00211 0.00000 0.02749 0.02784 2.96666 D38 -1.35918 0.00019 0.00000 0.00497 0.00541 -1.35377 D39 0.79057 -0.00179 0.00000 0.00473 0.00449 0.79507 D40 -1.26375 0.00202 0.00000 0.04442 0.04326 -1.22048 D41 0.72144 0.00010 0.00000 0.02190 0.02083 0.74227 D42 2.87119 -0.00188 0.00000 0.02166 0.01991 2.89111 D43 0.84953 -0.01103 0.00000 -0.06158 -0.06224 0.78729 D44 -1.76190 -0.02331 0.00000 -0.18930 -0.18844 -1.95034 D45 -2.75472 0.00221 0.00000 -0.01276 -0.01361 -2.76833 D46 0.91704 -0.01008 0.00000 -0.14048 -0.13981 0.77722 D47 -0.95052 -0.00185 0.00000 -0.02306 -0.02361 -0.97413 D48 2.72124 -0.01413 0.00000 -0.15079 -0.14981 2.57142 D49 -1.35265 -0.00243 0.00000 -0.00024 0.00084 -1.35181 D50 3.01239 0.00069 0.00000 -0.01025 -0.00980 3.00258 D51 0.88774 0.00029 0.00000 0.00538 0.00489 0.89263 D52 2.85982 -0.00224 0.00000 0.00483 0.00562 2.86544 D53 0.94168 0.00088 0.00000 -0.00518 -0.00502 0.93665 D54 -1.18297 0.00048 0.00000 0.01046 0.00967 -1.17330 D55 0.72538 -0.00276 0.00000 -0.00115 -0.00061 0.72477 D56 -1.19276 0.00036 0.00000 -0.01116 -0.01126 -1.20402 D57 2.96577 -0.00003 0.00000 0.00447 0.00344 2.96921 D58 -0.02993 0.00063 0.00000 -0.00993 -0.00943 -0.03935 D59 -2.63748 -0.01317 0.00000 -0.11737 -0.11888 -2.75636 D60 2.62365 0.01203 0.00000 0.09041 0.09330 2.71695 D61 0.01609 -0.00177 0.00000 -0.01702 -0.01615 -0.00006 D62 0.24312 -0.00006 0.00000 -0.02194 -0.02217 0.22095 D63 1.98245 -0.00309 0.00000 0.00018 0.00026 1.98271 D64 -1.75925 0.00412 0.00000 0.02954 0.02959 -1.72965 D65 -1.77145 0.00341 0.00000 0.00052 0.00028 -1.77117 D66 -0.03213 0.00039 0.00000 0.02264 0.02272 -0.00941 D67 2.50937 0.00759 0.00000 0.05200 0.05204 2.56141 D68 2.08110 -0.00384 0.00000 -0.07957 -0.08099 2.00010 D69 -2.46276 -0.00687 0.00000 -0.05745 -0.05856 -2.52132 D70 0.07873 0.00034 0.00000 -0.02809 -0.02923 0.04950 D71 -2.10677 0.00031 0.00000 0.04302 0.04332 -2.06345 D72 1.03424 -0.00124 0.00000 0.03376 0.03422 1.06846 D73 -0.15098 0.00054 0.00000 -0.00632 -0.00660 -0.15758 D74 2.99003 -0.00101 0.00000 -0.01558 -0.01569 2.97434 D75 2.29093 0.00927 0.00000 0.08606 0.08545 2.37638 D76 -0.85124 0.00772 0.00000 0.07680 0.07635 -0.77489 D77 2.05624 -0.00315 0.00000 0.02882 0.02860 2.08484 D78 -1.05357 -0.00094 0.00000 0.03382 0.03381 -1.01976 D79 0.20381 -0.00113 0.00000 -0.03058 -0.03069 0.17312 D80 -2.90599 0.00108 0.00000 -0.02558 -0.02548 -2.93148 D81 -2.35796 -0.00930 0.00000 -0.06465 -0.06509 -2.42305 D82 0.81542 -0.00709 0.00000 -0.05964 -0.05988 0.75554 D83 -0.29524 0.00133 0.00000 0.02524 0.02520 -0.27004 D84 2.82147 -0.00034 0.00000 0.02137 0.02117 2.84264 D85 0.27660 -0.00118 0.00000 -0.01144 -0.01138 0.26522 D86 -2.86453 0.00005 0.00000 -0.00406 -0.00420 -2.86873 Item Value Threshold Converged? Maximum Force 0.023314 0.000450 NO RMS Force 0.005645 0.000300 NO Maximum Displacement 0.275007 0.001800 NO RMS Displacement 0.052286 0.001200 NO Predicted change in Energy=-3.192730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.462235 1.261608 1.465403 2 1 0 -3.777845 1.124395 0.392486 3 6 0 -2.671351 2.573792 1.568858 4 1 0 -2.623168 3.028572 0.540261 5 6 0 -4.735447 1.291887 2.240190 6 1 0 -5.291674 0.343924 2.307893 7 6 0 -3.363810 3.560549 2.430753 8 1 0 -2.775690 4.395419 2.840154 9 6 0 -4.736133 3.676058 2.281397 10 6 0 -5.453272 2.468980 2.207073 11 6 0 -3.970584 1.123088 4.457375 12 6 0 -3.034706 2.137329 4.511552 13 1 0 -5.204310 4.574315 1.860883 14 1 0 -6.443376 2.500502 1.729934 15 6 0 -3.535579 3.178483 5.452746 16 6 0 -5.083170 1.512632 5.387968 17 8 0 -4.664451 2.648181 6.118176 18 8 0 -3.225022 4.324290 5.731796 19 8 0 -6.200954 1.088525 5.623966 20 1 0 -1.624409 2.403114 1.924623 21 1 0 -2.832391 0.380231 1.745360 22 1 0 -1.959932 1.972147 4.408662 23 1 0 -3.695057 0.070547 4.351589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126760 0.000000 3 C 1.535586 2.170007 0.000000 4 H 2.163812 2.231817 1.125681 0.000000 5 C 1.490732 2.087837 2.520806 3.219869 0.000000 6 H 2.213319 2.563123 3.519173 4.177653 1.101183 7 C 2.495339 3.203249 1.481909 2.098931 2.657918 8 H 3.490280 4.206542 2.223827 2.679747 3.719210 9 C 2.849251 3.316216 2.446636 2.813435 2.384527 10 C 2.443778 2.812062 2.856114 3.331800 1.379101 11 C 3.038010 4.069457 3.483688 4.559626 2.351472 12 C 3.198232 4.306390 2.996994 4.090822 2.960807 13 H 3.763676 4.011601 3.240873 3.285675 3.337371 14 H 3.239141 3.284432 3.776174 4.035861 2.153632 15 C 4.424781 5.466645 4.024565 4.998748 3.914007 16 C 4.251701 5.177784 4.639885 5.643576 3.174610 17 O 5.001621 5.990954 4.967321 5.951863 4.108936 18 O 5.257223 6.249254 4.549819 5.384529 4.864994 19 O 4.982387 5.765512 5.577456 6.512172 3.693103 20 H 2.211678 2.935958 1.118833 1.818014 3.318579 21 H 1.118885 1.810506 2.206534 2.917147 2.167393 22 H 3.380022 4.489227 2.988742 4.064534 3.587270 23 H 3.130959 4.097798 3.880438 4.942173 2.651808 6 7 8 9 10 6 H 0.000000 7 C 3.752123 0.000000 8 H 4.798759 1.100229 0.000000 9 C 3.378231 1.385250 2.161719 0.000000 10 C 2.133575 2.367996 3.358780 1.406004 0.000000 11 C 2.640577 3.227474 3.840746 3.440727 3.012250 12 C 3.628542 2.542358 2.821282 3.199395 3.357094 13 H 4.254839 2.177135 2.624724 1.096763 2.148084 14 H 2.512226 3.331452 4.274953 2.144929 1.099527 15 C 4.583524 3.050888 2.980604 3.427297 3.836057 16 C 3.300941 3.986888 4.486232 3.801530 3.342106 17 O 4.496807 4.015117 4.167216 3.972725 3.993881 18 O 5.642470 3.391083 2.927209 3.822161 4.564093 19 O 3.518175 4.935270 5.515214 4.473677 3.760298 20 H 4.223268 2.149731 2.476475 3.380902 3.839832 21 H 2.523061 3.296451 4.162154 3.843702 3.383056 22 H 4.262023 2.899313 2.999654 3.890483 4.158997 23 H 2.607798 3.997430 4.672707 4.285935 3.666436 11 12 13 14 15 11 C 0.000000 12 C 1.381119 0.000000 13 H 4.491639 4.203823 0.000000 14 H 3.930764 4.414558 2.419325 0.000000 15 C 2.324788 1.490209 4.199344 4.772239 0.000000 16 C 1.501864 2.313992 4.672142 4.025824 2.274707 17 O 2.359157 2.344841 4.703827 4.737410 1.413636 18 O 3.525295 2.511576 4.354775 5.449670 1.219503 19 O 2.517275 3.516046 5.225401 4.149208 3.391380 20 H 3.682097 2.958341 4.187347 4.823881 4.086737 21 H 3.033537 3.283312 4.819718 4.187481 4.697808 22 H 2.183116 1.092250 4.877340 5.249382 2.242325 23 H 1.093137 2.175601 5.363337 4.508992 3.301097 16 17 18 19 20 16 C 0.000000 17 O 1.413507 0.000000 18 O 3.387676 2.242896 0.000000 19 O 1.218606 2.244463 4.397495 0.000000 20 H 4.975012 5.185345 4.554937 6.029763 0.000000 21 H 4.429100 5.255622 5.621515 5.185796 2.362924 22 H 3.305270 3.270150 2.980556 4.499335 2.543375 23 H 2.254007 3.271812 4.496691 2.989103 3.952039 21 22 23 21 H 0.000000 22 H 3.223128 0.000000 23 H 2.762703 2.574878 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411602 -0.667913 -0.834656 2 1 0 -3.399826 -1.102487 -0.511937 3 6 0 -2.445551 0.845376 -0.576140 4 1 0 -3.452823 1.097742 -0.141547 5 6 0 -1.392302 -1.372777 -0.006118 6 1 0 -1.231471 -2.439335 -0.227913 7 6 0 -1.440420 1.247716 0.435733 8 1 0 -1.143151 2.306098 0.480009 9 6 0 -1.303526 0.433507 1.548047 10 6 0 -1.254024 -0.949394 1.299081 11 6 0 0.617656 -0.744045 -1.052151 12 6 0 0.499784 0.631586 -1.087283 13 1 0 -1.601090 0.760843 2.551638 14 1 0 -1.517801 -1.619930 2.129601 15 6 0 1.544433 1.207846 -0.194335 16 6 0 1.763857 -1.055422 -0.132988 17 8 0 2.415828 0.159270 0.179199 18 8 0 1.777213 2.306967 0.279936 19 8 0 2.214874 -2.067686 0.373873 20 1 0 -2.315002 1.432909 -1.519299 21 1 0 -2.284322 -0.895104 -1.922814 22 1 0 0.175891 1.186635 -1.970472 23 1 0 0.436441 -1.374649 -1.926478 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2360775 0.7358446 0.5921792 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 457.5186642591 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.007187 -0.005779 -0.003531 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) = 0.525342196579E-02 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010015957 0.003543997 0.014707837 2 1 0.001257575 -0.001903407 -0.000068143 3 6 -0.003166595 -0.017613007 0.014687922 4 1 0.002840823 0.001326557 0.000618946 5 6 -0.017420151 -0.012550322 -0.015021719 6 1 0.003320242 -0.002756484 0.003632345 7 6 -0.001625030 0.023282395 -0.004873496 8 1 0.001503617 -0.000534526 -0.001039114 9 6 0.018439179 -0.004229427 -0.017681768 10 6 0.005140763 -0.006149034 -0.028465681 11 6 0.010482004 0.005135713 0.015597777 12 6 0.001073093 -0.005860283 0.012826506 13 1 -0.004131892 0.011873720 0.025227154 14 1 -0.013413820 -0.003114606 0.023611485 15 6 -0.003228331 0.002979631 -0.005691966 16 6 -0.002038666 0.001478247 -0.006195848 17 8 -0.006309469 0.002897756 -0.007737087 18 8 0.001875288 -0.003954690 0.002511519 19 8 0.003795310 -0.000876013 0.002123397 20 1 -0.000167611 -0.002484971 -0.000732522 21 1 0.000876843 0.001304617 0.001248211 22 1 0.000260547 0.009498288 -0.014662821 23 1 -0.009379678 -0.001294150 -0.014622935 ------------------------------------------------------------------- Cartesian Forces: Max 0.028465681 RMS 0.009858808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021594542 RMS 0.004728661 Search for a saddle point. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07663 -0.00141 0.00192 0.00490 0.00734 Eigenvalues --- 0.01081 0.01297 0.01395 0.01494 0.01766 Eigenvalues --- 0.02179 0.02272 0.02658 0.02828 0.03162 Eigenvalues --- 0.03501 0.03619 0.03679 0.03806 0.04022 Eigenvalues --- 0.04056 0.04193 0.04606 0.04852 0.05140 Eigenvalues --- 0.05948 0.06004 0.06346 0.06625 0.06879 Eigenvalues --- 0.07937 0.08797 0.09646 0.11105 0.12442 Eigenvalues --- 0.12756 0.14128 0.17805 0.18108 0.18543 Eigenvalues --- 0.20521 0.22561 0.24558 0.26368 0.32342 Eigenvalues --- 0.39278 0.39876 0.40119 0.40218 0.40616 Eigenvalues --- 0.41070 0.41620 0.41907 0.43225 0.43427 Eigenvalues --- 0.44231 0.49834 0.78047 0.88136 0.92769 Eigenvalues --- 0.94731 1.13445 1.23977 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R9 R12 1 -0.61234 -0.58959 -0.23437 0.10569 0.10539 D44 D29 D69 D67 D82 1 0.10020 -0.09679 0.09291 -0.08352 0.08297 RFO step: Lambda0=1.464815711D-03 Lambda=-5.00794255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.418 Iteration 1 RMS(Cart)= 0.06071168 RMS(Int)= 0.00416861 Iteration 2 RMS(Cart)= 0.00654640 RMS(Int)= 0.00052170 Iteration 3 RMS(Cart)= 0.00001056 RMS(Int)= 0.00052164 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12927 -0.00006 0.00000 0.00076 0.00076 2.13003 R2 2.90184 0.00052 0.00000 -0.00269 -0.00310 2.89874 R3 2.81707 0.00130 0.00000 -0.01513 -0.01515 2.80192 R4 2.11439 -0.00022 0.00000 0.00162 0.00162 2.11601 R5 2.12723 0.00009 0.00000 0.00003 0.00003 2.12726 R6 2.80040 0.00496 0.00000 0.00729 0.00700 2.80740 R7 2.11429 -0.00001 0.00000 0.00087 0.00087 2.11516 R8 2.08094 0.00092 0.00000 -0.00064 -0.00064 2.08029 R9 2.60612 0.00492 0.00000 0.01622 0.01689 2.62301 R10 4.44364 -0.00768 0.00000 -0.05105 -0.05046 4.39318 R11 2.07913 0.00001 0.00000 0.00143 0.00143 2.08057 R12 2.61774 -0.00301 0.00000 -0.01664 -0.01715 2.60059 R13 4.80436 -0.01086 0.00000 -0.25144 -0.25192 4.55244 R14 2.65696 0.02159 0.00000 0.07153 0.07171 2.72868 R15 2.07258 0.00182 0.00000 -0.00100 -0.00100 2.07158 R16 2.07781 0.00174 0.00000 -0.00466 -0.00466 2.07315 R17 2.60994 -0.00158 0.00000 0.00004 0.00037 2.61031 R18 2.83811 -0.00346 0.00000 0.00450 0.00466 2.84277 R19 2.06573 0.00030 0.00000 -0.00365 -0.00365 2.06208 R20 2.81609 -0.00175 0.00000 0.01030 0.01018 2.82626 R21 2.06405 0.00020 0.00000 -0.00172 -0.00172 2.06234 R22 2.67139 -0.00060 0.00000 -0.00628 -0.00645 2.66494 R23 2.30453 -0.00266 0.00000 -0.00098 -0.00098 2.30354 R24 2.67114 -0.00305 0.00000 -0.01139 -0.01131 2.65983 R25 2.30283 -0.00277 0.00000 -0.00035 -0.00035 2.30249 A1 1.88860 -0.00061 0.00000 0.00165 0.00146 1.89005 A2 1.83189 -0.00022 0.00000 0.00088 0.00093 1.83282 A3 1.87549 0.00010 0.00000 -0.00217 -0.00216 1.87334 A4 1.96873 0.00185 0.00000 0.01374 0.01387 1.98260 A5 1.94587 -0.00106 0.00000 -0.01075 -0.01069 1.93519 A6 1.94630 -0.00010 0.00000 -0.00317 -0.00332 1.94298 A7 1.88148 -0.00083 0.00000 -0.00043 -0.00041 1.88107 A8 1.94713 0.00369 0.00000 0.01758 0.01741 1.96455 A9 1.95305 -0.00163 0.00000 -0.00797 -0.00795 1.94510 A10 1.85713 -0.00089 0.00000 -0.00271 -0.00286 1.85427 A11 1.88823 -0.00014 0.00000 -0.00346 -0.00351 1.88473 A12 1.93252 -0.00030 0.00000 -0.00331 -0.00310 1.92943 A13 2.03296 0.00112 0.00000 0.00785 0.00690 2.03986 A14 2.03690 0.00518 0.00000 0.01440 0.01295 2.04985 A15 1.78318 -0.00912 0.00000 -0.04310 -0.04334 1.73984 A16 2.06386 0.00036 0.00000 0.02206 0.02102 2.08488 A17 1.61534 0.00031 0.00000 0.00864 0.00911 1.62445 A18 1.82680 -0.00314 0.00000 -0.04236 -0.04227 1.78453 A19 2.06226 0.00125 0.00000 -0.00494 -0.00507 2.05719 A20 2.04399 0.00414 0.00000 0.01096 0.01065 2.05464 A21 1.61359 -0.00912 0.00000 -0.01799 -0.01790 1.59569 A22 2.10180 -0.00130 0.00000 0.00372 0.00376 2.10557 A23 1.62186 0.00051 0.00000 0.00429 0.00452 1.62638 A24 1.83710 -0.00152 0.00000 -0.01130 -0.01138 1.82572 A25 2.02573 0.00101 0.00000 0.00680 0.00594 2.03167 A26 2.13237 0.00093 0.00000 0.00053 -0.00131 2.13106 A27 2.05458 0.00166 0.00000 0.02573 0.02456 2.07914 A28 2.05557 -0.00327 0.00000 -0.00512 -0.00475 2.05082 A29 2.09855 0.00421 0.00000 0.02087 0.01886 2.11741 A30 2.04611 0.00344 0.00000 0.02117 0.01890 2.06501 A31 1.77693 0.00272 0.00000 -0.00261 -0.00186 1.77507 A32 1.90145 -0.00291 0.00000 -0.02957 -0.03000 1.87145 A33 1.63069 -0.00626 0.00000 -0.03444 -0.03413 1.59655 A34 1.86210 0.00046 0.00000 0.00019 -0.00033 1.86177 A35 2.14134 0.00245 0.00000 0.02760 0.02674 2.16808 A36 2.09027 0.00153 0.00000 0.01637 0.01498 2.10526 A37 1.86636 0.00253 0.00000 0.04303 0.04302 1.90938 A38 1.65319 -0.00332 0.00000 -0.02824 -0.02793 1.62526 A39 1.70615 -0.00524 0.00000 -0.04964 -0.04982 1.65633 A40 1.88608 -0.00060 0.00000 -0.00573 -0.00547 1.88061 A41 2.15559 0.00193 0.00000 0.01293 0.01323 2.16882 A42 2.08965 0.00226 0.00000 0.01403 0.01281 2.10247 A43 1.87928 0.00019 0.00000 0.00702 0.00671 1.88599 A44 2.36795 0.00002 0.00000 -0.00522 -0.00507 2.36288 A45 2.03545 -0.00025 0.00000 -0.00184 -0.00168 2.03376 A46 1.88496 0.00092 0.00000 0.00625 0.00635 1.89131 A47 2.35922 -0.00008 0.00000 -0.00241 -0.00246 2.35675 A48 2.03898 -0.00085 0.00000 -0.00386 -0.00391 2.03507 A49 1.86999 -0.00036 0.00000 0.00230 0.00213 1.87212 D1 -0.00593 0.00022 0.00000 0.00453 0.00454 -0.00139 D2 2.02698 0.00069 0.00000 0.01075 0.01060 2.03758 D3 -2.08014 0.00187 0.00000 0.01374 0.01372 -2.06642 D4 -2.02461 -0.00017 0.00000 -0.00536 -0.00551 -2.03012 D5 0.00830 0.00030 0.00000 0.00086 0.00055 0.00885 D6 2.18437 0.00148 0.00000 0.00385 0.00366 2.18803 D7 2.05294 -0.00065 0.00000 -0.00334 -0.00335 2.04959 D8 -2.19733 -0.00018 0.00000 0.00288 0.00271 -2.19462 D9 -0.02127 0.00100 0.00000 0.00587 0.00583 -0.01544 D10 1.21297 0.00420 0.00000 0.03576 0.03572 1.24868 D11 -1.35982 -0.00731 0.00000 -0.04745 -0.04757 -1.40739 D12 2.94274 -0.00002 0.00000 0.02486 0.02476 2.96751 D13 -3.01785 0.00430 0.00000 0.04545 0.04541 -2.97244 D14 0.69254 -0.00722 0.00000 -0.03776 -0.03788 0.65466 D15 -1.28808 0.00008 0.00000 0.03455 0.03445 -1.25362 D16 -0.81244 0.00427 0.00000 0.03937 0.03936 -0.77309 D17 2.89795 -0.00725 0.00000 -0.04384 -0.04393 2.85402 D18 0.91733 0.00005 0.00000 0.02847 0.02840 0.94573 D19 2.81032 -0.00298 0.00000 0.00892 0.00915 2.81946 D20 -0.73568 0.00716 0.00000 0.03472 0.03481 -0.70087 D21 1.15857 0.00126 0.00000 0.01419 0.01399 1.17256 D22 -1.42518 -0.00253 0.00000 0.01620 0.01633 -1.40885 D23 1.31200 0.00761 0.00000 0.04199 0.04200 1.35400 D24 -3.07693 0.00171 0.00000 0.02146 0.02118 -3.05575 D25 0.62282 -0.00336 0.00000 0.00876 0.00891 0.63172 D26 -2.92318 0.00677 0.00000 0.03455 0.03457 -2.88861 D27 -1.02893 0.00088 0.00000 0.01402 0.01376 -1.01518 D28 -0.70856 0.00801 0.00000 0.04237 0.04232 -0.66624 D29 1.99522 0.01973 0.00000 0.13958 0.14022 2.13544 D30 3.01217 -0.00401 0.00000 -0.03756 -0.03839 2.97379 D31 -0.56723 0.00771 0.00000 0.05965 0.05951 -0.50772 D32 1.24726 -0.00263 0.00000 -0.03073 -0.03095 1.21631 D33 -2.33214 0.00908 0.00000 0.06649 0.06695 -2.26520 D34 0.91088 -0.00014 0.00000 0.00745 0.00809 0.91897 D35 2.87363 0.00055 0.00000 -0.00442 -0.00382 2.86982 D36 -1.26072 -0.00144 0.00000 -0.01066 -0.00968 -1.27039 D37 2.96666 -0.00039 0.00000 0.01083 0.01060 2.97726 D38 -1.35377 0.00029 0.00000 -0.00105 -0.00131 -1.35508 D39 0.79507 -0.00169 0.00000 -0.00728 -0.00717 0.78789 D40 -1.22048 -0.00055 0.00000 0.02830 0.02702 -1.19346 D41 0.74227 0.00014 0.00000 0.01642 0.01512 0.75739 D42 2.89111 -0.00185 0.00000 0.01018 0.00926 2.90036 D43 0.78729 -0.01046 0.00000 -0.04607 -0.04575 0.74154 D44 -1.95034 -0.02068 0.00000 -0.14237 -0.14189 -2.09223 D45 -2.76833 0.00057 0.00000 -0.02171 -0.02142 -2.78975 D46 0.77722 -0.00965 0.00000 -0.11801 -0.11756 0.65966 D47 -0.97413 -0.00034 0.00000 -0.02239 -0.02189 -0.99602 D48 2.57142 -0.01056 0.00000 -0.11869 -0.11803 2.45339 D49 -1.35181 0.00060 0.00000 0.02467 0.02471 -1.32710 D50 3.00258 0.00191 0.00000 0.03212 0.03269 3.03527 D51 0.89263 0.00122 0.00000 0.03244 0.03170 0.92433 D52 2.86544 0.00005 0.00000 0.03077 0.03090 2.89634 D53 0.93665 0.00136 0.00000 0.03822 0.03888 0.97553 D54 -1.17330 0.00066 0.00000 0.03854 0.03789 -1.13541 D55 0.72477 0.00161 0.00000 0.02794 0.02799 0.75276 D56 -1.20402 0.00292 0.00000 0.03540 0.03597 -1.16805 D57 2.96921 0.00222 0.00000 0.03571 0.03498 3.00419 D58 -0.03935 0.00068 0.00000 -0.00159 -0.00130 -0.04065 D59 -2.75636 -0.01094 0.00000 -0.09605 -0.09641 -2.85277 D60 2.71695 0.01026 0.00000 0.08443 0.08578 2.80273 D61 -0.00006 -0.00136 0.00000 -0.01003 -0.00933 -0.00939 D62 0.22095 0.00135 0.00000 -0.00595 -0.00633 0.21462 D63 1.98271 -0.00159 0.00000 -0.02277 -0.02308 1.95962 D64 -1.72965 0.00511 0.00000 0.01689 0.01645 -1.71320 D65 -1.77117 0.00325 0.00000 0.02778 0.02764 -1.74353 D66 -0.00941 0.00031 0.00000 0.01095 0.01088 0.00147 D67 2.56141 0.00701 0.00000 0.05061 0.05042 2.61183 D68 2.00010 -0.00364 0.00000 -0.04079 -0.04110 1.95900 D69 -2.52132 -0.00658 0.00000 -0.05762 -0.05786 -2.57918 D70 0.04950 0.00011 0.00000 -0.01796 -0.01832 0.03118 D71 -2.06345 -0.00127 0.00000 0.02574 0.02506 -2.03839 D72 1.06846 -0.00215 0.00000 0.02330 0.02280 1.09127 D73 -0.15758 0.00078 0.00000 0.00992 0.00997 -0.14761 D74 2.97434 -0.00009 0.00000 0.00747 0.00772 2.98205 D75 2.37638 0.00785 0.00000 0.08117 0.08107 2.45745 D76 -0.77489 0.00697 0.00000 0.07873 0.07881 -0.69608 D77 2.08484 -0.00015 0.00000 0.00580 0.00602 2.09086 D78 -1.01976 0.00100 0.00000 0.00722 0.00753 -1.01222 D79 0.17312 -0.00150 0.00000 -0.02853 -0.02855 0.14458 D80 -2.93148 -0.00034 0.00000 -0.02711 -0.02703 -2.95851 D81 -2.42305 -0.00782 0.00000 -0.06635 -0.06678 -2.48983 D82 0.75554 -0.00666 0.00000 -0.06493 -0.06526 0.69028 D83 -0.27004 0.00205 0.00000 0.03400 0.03413 -0.23590 D84 2.84264 0.00115 0.00000 0.03276 0.03282 2.87546 D85 0.26522 -0.00180 0.00000 -0.02762 -0.02769 0.23753 D86 -2.86873 -0.00111 0.00000 -0.02568 -0.02590 -2.89463 Item Value Threshold Converged? Maximum Force 0.021595 0.000450 NO RMS Force 0.004729 0.000300 NO Maximum Displacement 0.365746 0.001800 NO RMS Displacement 0.065659 0.001200 NO Predicted change in Energy=-2.458389D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.466362 1.241926 1.487310 2 1 0 -3.754383 1.113043 0.405213 3 6 0 -2.663487 2.542202 1.620238 4 1 0 -2.585352 3.004063 0.596633 5 6 0 -4.751119 1.259443 2.227262 6 1 0 -5.292699 0.304332 2.306698 7 6 0 -3.343107 3.546498 2.478467 8 1 0 -2.735961 4.368446 2.888284 9 6 0 -4.707359 3.677077 2.353493 10 6 0 -5.462615 2.451116 2.245739 11 6 0 -3.949633 1.129844 4.405650 12 6 0 -3.041054 2.169945 4.432277 13 1 0 -5.177226 4.621275 2.054427 14 1 0 -6.493183 2.505793 1.873602 15 6 0 -3.575762 3.219002 5.354431 16 6 0 -5.078930 1.519788 5.319784 17 8 0 -4.708812 2.690943 6.007186 18 8 0 -3.281978 4.371691 5.620730 19 8 0 -6.183288 1.068164 5.566738 20 1 0 -1.625770 2.346310 1.991169 21 1 0 -2.843174 0.357016 1.774351 22 1 0 -1.964984 2.049444 4.295980 23 1 0 -3.678325 0.081206 4.273435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127164 0.000000 3 C 1.533948 2.169985 0.000000 4 H 2.162085 2.231419 1.125695 0.000000 5 C 1.482713 2.082013 2.524314 3.223849 0.000000 6 H 2.210427 2.576058 3.520234 4.188389 1.100843 7 C 2.511699 3.223233 1.485614 2.099936 2.697447 8 H 3.503047 4.219060 2.224490 2.671308 3.763470 9 C 2.867107 3.358307 2.450105 2.835916 2.421323 10 C 2.454054 2.845353 2.869611 3.362134 1.388039 11 C 2.960207 4.005234 3.377491 4.458988 2.324769 12 C 3.116880 4.224112 2.861590 3.951656 2.935205 13 H 3.829971 4.129417 3.290889 3.385019 3.393134 14 H 3.302760 3.405428 3.838240 4.141264 2.171002 15 C 4.344585 5.381609 3.903139 4.864540 3.873050 16 C 4.167186 5.106161 4.535012 5.543389 3.120726 17 O 4.906385 5.897695 4.842601 5.820757 4.042129 18 O 5.187928 6.167947 4.442240 5.253309 4.833228 19 O 4.904448 5.704641 5.489686 6.433879 3.638653 20 H 2.204839 2.926977 1.119294 1.816086 3.317352 21 H 1.119742 1.810088 2.197971 2.908668 2.158648 22 H 3.285552 4.383704 2.808969 3.870571 3.558967 23 H 3.025673 4.004200 3.758438 4.822506 2.593445 6 7 8 9 10 6 H 0.000000 7 C 3.787090 0.000000 8 H 4.836545 1.100988 0.000000 9 C 3.423481 1.376173 2.156479 0.000000 10 C 2.154361 2.397152 3.394652 1.443954 0.000000 11 C 2.625052 3.149940 3.776763 3.357662 2.949591 12 C 3.615038 2.409047 2.703776 3.060941 3.274746 13 H 4.325849 2.167706 2.592107 1.096233 2.197189 14 H 2.544634 3.372225 4.314599 2.188919 1.097062 15 C 4.553224 2.903885 2.847520 3.239748 3.716695 16 C 3.256028 3.897912 4.417754 3.686577 3.234863 17 O 4.441897 3.879301 4.053851 3.784433 3.843724 18 O 5.618649 3.249384 2.786469 3.631672 4.453578 19 O 3.464744 4.873005 5.472663 4.394285 3.668918 20 H 4.208990 2.151083 2.475151 3.376153 3.846709 21 H 2.507258 3.304316 4.164601 3.851415 3.386582 22 H 4.251628 2.728322 2.820245 3.734041 4.074095 23 H 2.554221 3.916954 4.602947 4.204210 3.593288 11 12 13 14 15 11 C 0.000000 12 C 1.381316 0.000000 13 H 4.384669 4.028203 0.000000 14 H 3.843715 4.310081 2.497940 0.000000 15 C 2.324768 1.495593 3.926968 4.597409 0.000000 16 C 1.504330 2.315882 4.504603 3.853374 2.268930 17 O 2.361842 2.352274 4.423787 4.506082 1.410226 18 O 3.525870 2.513593 4.046329 5.275830 1.218982 19 O 2.518162 3.517748 5.096380 3.975181 3.386793 20 H 3.565087 2.827215 4.218093 4.871443 3.984418 21 H 2.957237 3.223420 4.869307 4.236704 4.641618 22 H 2.190097 1.091341 4.685869 5.155652 2.254504 23 H 1.091206 2.189560 5.270952 4.422810 3.320366 16 17 18 19 20 16 C 0.000000 17 O 1.407521 0.000000 18 O 3.384222 2.238329 0.000000 19 O 1.218424 2.236400 4.397022 0.000000 20 H 4.866942 5.074673 4.474249 5.932058 0.000000 21 H 4.349798 5.181188 5.577167 5.103361 2.342300 22 H 3.320447 3.296716 2.980313 4.513516 2.348478 23 H 2.264080 3.298260 4.514483 2.986897 3.814763 21 22 23 21 H 0.000000 22 H 3.161351 0.000000 23 H 2.649334 2.609599 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.392060 -0.710789 -0.756551 2 1 0 -3.381863 -1.116026 -0.400780 3 6 0 -2.397639 0.811017 -0.564010 4 1 0 -3.392147 1.097812 -0.121416 5 6 0 -1.373734 -1.409122 0.064289 6 1 0 -1.208743 -2.476339 -0.149445 7 6 0 -1.365671 1.267025 0.402503 8 1 0 -1.075741 2.328973 0.382960 9 6 0 -1.164915 0.505847 1.531289 10 6 0 -1.142976 -0.925853 1.344857 11 6 0 0.551849 -0.757006 -1.063285 12 6 0 0.408039 0.616499 -1.092246 13 1 0 -1.308754 0.910441 2.539922 14 1 0 -1.262976 -1.567358 2.226682 15 6 0 1.470239 1.204702 -0.219006 16 6 0 1.718161 -1.049855 -0.159425 17 8 0 2.346840 0.167776 0.161903 18 8 0 1.706689 2.311399 0.234017 19 8 0 2.196777 -2.057141 0.331348 20 1 0 -2.286098 1.347419 -1.540048 21 1 0 -2.293171 -0.975581 -1.840032 22 1 0 0.020741 1.175888 -1.945538 23 1 0 0.318542 -1.416279 -1.900935 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353848 0.7759535 0.6150947 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 460.8803924364 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 0.010294 -0.012961 -0.002314 Ang= 1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.152194689314E-01 A.U. after 14 cycles NFock= 13 Conv=0.97D-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 0.011822478 0.002983197 0.009739829 2 1 0.001619855 -0.001641418 -0.000421361 3 6 -0.003118180 -0.013325711 0.011115762 4 1 0.002684085 0.001001556 0.000385755 5 6 -0.023564943 0.007589250 -0.008480098 6 1 0.001633604 -0.001088246 0.001738323 7 6 0.001940230 0.012894777 -0.004513407 8 1 0.001252829 -0.000015962 -0.001744979 9 6 -0.007642407 -0.031433890 -0.019669416 10 6 0.027631880 0.012712011 -0.023015883 11 6 0.005084182 0.005963991 0.014074425 12 6 0.000566002 -0.002063361 0.015761157 13 1 -0.004659273 0.005410219 0.022209249 14 1 -0.008056665 -0.002019558 0.020723931 15 6 0.000460525 0.000304441 -0.006794414 16 6 -0.000069500 -0.003443573 -0.007934603 17 8 -0.004796737 0.004293191 -0.005185026 18 8 0.002630815 -0.001655059 0.002775655 19 8 0.001745209 -0.002017950 0.001925154 20 1 -0.000045114 -0.002036206 -0.000846052 21 1 0.000760674 0.000795741 0.001030748 22 1 -0.000202559 0.008032809 -0.011573218 23 1 -0.007676991 -0.001240248 -0.011301529 ------------------------------------------------------------------- Cartesian Forces: Max 0.031433890 RMS 0.009713307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016214807 RMS 0.003792187 Search for a saddle point. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07893 0.00145 0.00242 0.00468 0.00711 Eigenvalues --- 0.01103 0.01299 0.01338 0.01471 0.01757 Eigenvalues --- 0.02173 0.02262 0.02635 0.02890 0.03175 Eigenvalues --- 0.03448 0.03578 0.03604 0.03835 0.03900 Eigenvalues --- 0.04178 0.04260 0.04641 0.04812 0.05128 Eigenvalues --- 0.05780 0.05999 0.06288 0.06586 0.06846 Eigenvalues --- 0.07959 0.08794 0.09595 0.11038 0.12449 Eigenvalues --- 0.12704 0.14060 0.17958 0.18189 0.18777 Eigenvalues --- 0.22493 0.23042 0.24683 0.26791 0.32962 Eigenvalues --- 0.39268 0.39882 0.40138 0.40217 0.40616 Eigenvalues --- 0.41199 0.41622 0.41908 0.43240 0.43549 Eigenvalues --- 0.44323 0.49945 0.78049 0.88125 0.92789 Eigenvalues --- 0.94745 1.13435 1.23971 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 R9 1 -0.64728 -0.57758 -0.24852 0.10767 0.09837 D69 D67 D44 D43 A26 1 0.08207 -0.07497 0.07439 0.07303 -0.07223 RFO step: Lambda0=2.266682969D-05 Lambda=-3.70098327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.886 Iteration 1 RMS(Cart)= 0.06897651 RMS(Int)= 0.00623238 Iteration 2 RMS(Cart)= 0.00600017 RMS(Int)= 0.00141747 Iteration 3 RMS(Cart)= 0.00006348 RMS(Int)= 0.00141571 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00141571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13003 0.00018 0.00000 -0.00082 -0.00082 2.12921 R2 2.89874 -0.00518 0.00000 0.00137 0.00106 2.89981 R3 2.80192 0.00501 0.00000 0.05970 0.06051 2.86243 R4 2.11601 0.00006 0.00000 -0.00167 -0.00167 2.11433 R5 2.12726 0.00025 0.00000 0.00197 0.00197 2.12922 R6 2.80740 0.00139 0.00000 -0.00353 -0.00461 2.80279 R7 2.11516 0.00003 0.00000 0.00132 0.00132 2.11648 R8 2.08029 0.00027 0.00000 -0.00069 -0.00069 2.07960 R9 2.62301 -0.00899 0.00000 -0.05715 -0.05601 2.56701 R10 4.39318 -0.00464 0.00000 0.00814 0.00746 4.40063 R11 2.08057 0.00003 0.00000 -0.00151 -0.00151 2.07906 R12 2.60059 0.00302 0.00000 0.02093 0.02155 2.62214 R13 4.55244 -0.00795 0.00000 -0.16659 -0.16681 4.38562 R14 2.72868 -0.01621 0.00000 -0.09592 -0.09415 2.63453 R15 2.07158 0.00060 0.00000 0.00338 0.00338 2.07496 R16 2.07315 0.00044 0.00000 0.00329 0.00329 2.07644 R17 2.61031 -0.00076 0.00000 -0.02375 -0.02477 2.58554 R18 2.84277 -0.00583 0.00000 0.00475 0.00479 2.84756 R19 2.06208 0.00065 0.00000 0.00186 0.00186 2.06394 R20 2.82626 -0.00389 0.00000 0.01415 0.01435 2.84061 R21 2.06234 0.00036 0.00000 -0.00043 -0.00043 2.06190 R22 2.66494 0.00044 0.00000 0.00852 0.00827 2.67321 R23 2.30354 -0.00032 0.00000 0.00187 0.00187 2.30542 R24 2.65983 0.00049 0.00000 0.01618 0.01580 2.67563 R25 2.30249 -0.00044 0.00000 0.00108 0.00108 2.30357 A1 1.89005 -0.00091 0.00000 -0.00204 -0.00269 1.88736 A2 1.83282 0.00048 0.00000 0.00497 0.00552 1.83834 A3 1.87334 -0.00039 0.00000 -0.00173 -0.00166 1.87167 A4 1.98260 -0.00088 0.00000 -0.00405 -0.00356 1.97904 A5 1.93519 0.00062 0.00000 0.00578 0.00615 1.94134 A6 1.94298 0.00102 0.00000 -0.00294 -0.00377 1.93921 A7 1.88107 -0.00118 0.00000 -0.00059 0.00034 1.88141 A8 1.96455 -0.00086 0.00000 0.00746 0.00583 1.97038 A9 1.94510 0.00129 0.00000 -0.00435 -0.00445 1.94065 A10 1.85427 0.00095 0.00000 -0.00144 -0.00168 1.85259 A11 1.88473 -0.00084 0.00000 -0.01208 -0.01232 1.87240 A12 1.92943 0.00055 0.00000 0.00989 0.01110 1.94053 A13 2.03986 -0.00059 0.00000 -0.01097 -0.01314 2.02672 A14 2.04985 0.00411 0.00000 0.03371 0.02988 2.07973 A15 1.73984 -0.00462 0.00000 -0.07396 -0.07295 1.66689 A16 2.08488 0.00035 0.00000 0.03267 0.03127 2.11615 A17 1.62445 -0.00089 0.00000 0.01661 0.01628 1.64073 A18 1.78453 -0.00264 0.00000 -0.05723 -0.05640 1.72813 A19 2.05719 -0.00054 0.00000 -0.00146 -0.00133 2.05586 A20 2.05464 0.00178 0.00000 0.01817 0.01594 2.07058 A21 1.59569 -0.00198 0.00000 -0.01633 -0.01642 1.57926 A22 2.10557 0.00152 0.00000 0.00784 0.00739 2.11295 A23 1.62638 -0.00121 0.00000 0.00450 0.00373 1.63012 A24 1.82572 -0.00413 0.00000 -0.05231 -0.05025 1.77546 A25 2.03167 0.00296 0.00000 0.04355 0.04265 2.07433 A26 2.13106 0.00156 0.00000 0.00050 -0.00559 2.12547 A27 2.07914 -0.00221 0.00000 0.00230 -0.00406 2.07508 A28 2.05082 0.00216 0.00000 0.01918 0.01815 2.06897 A29 2.11741 0.00163 0.00000 0.00647 -0.00082 2.11659 A30 2.06501 -0.00086 0.00000 0.02922 0.02230 2.08732 A31 1.77507 0.00145 0.00000 0.02341 0.02298 1.79805 A32 1.87145 -0.00289 0.00000 -0.02045 -0.02135 1.85011 A33 1.59655 -0.00364 0.00000 -0.08234 -0.08166 1.51489 A34 1.86177 0.00126 0.00000 0.01813 0.01841 1.88018 A35 2.16808 0.00247 0.00000 0.04097 0.04019 2.20827 A36 2.10526 -0.00070 0.00000 -0.00973 -0.01354 2.09172 A37 1.90938 -0.00190 0.00000 0.00751 0.00694 1.91632 A38 1.62526 -0.00043 0.00000 0.01095 0.01162 1.63688 A39 1.65633 -0.00343 0.00000 -0.09127 -0.09073 1.56560 A40 1.88061 -0.00020 0.00000 0.00104 0.00056 1.88117 A41 2.16882 0.00349 0.00000 0.04613 0.04514 2.21396 A42 2.10247 -0.00021 0.00000 -0.00522 -0.00710 2.09536 A43 1.88599 0.00012 0.00000 -0.00452 -0.00443 1.88156 A44 2.36288 -0.00034 0.00000 -0.00765 -0.00771 2.35517 A45 2.03376 0.00019 0.00000 0.01243 0.01237 2.04614 A46 1.89131 0.00009 0.00000 -0.01265 -0.01282 1.87849 A47 2.35675 -0.00062 0.00000 0.00001 0.00009 2.35684 A48 2.03507 0.00052 0.00000 0.01266 0.01275 2.04781 A49 1.87212 -0.00096 0.00000 0.00888 0.00826 1.88039 D1 -0.00139 0.00056 0.00000 0.01110 0.01110 0.00971 D2 2.03758 0.00049 0.00000 0.01323 0.01259 2.05017 D3 -2.06642 0.00157 0.00000 0.02870 0.02839 -2.03803 D4 -2.03012 0.00107 0.00000 0.00865 0.00809 -2.02203 D5 0.00885 0.00101 0.00000 0.01077 0.00958 0.01843 D6 2.18803 0.00209 0.00000 0.02624 0.02538 2.21342 D7 2.04959 -0.00010 0.00000 0.01108 0.01096 2.06055 D8 -2.19462 -0.00017 0.00000 0.01320 0.01245 -2.18217 D9 -0.01544 0.00091 0.00000 0.02867 0.02825 0.01282 D10 1.24868 0.00311 0.00000 0.04042 0.03947 1.28815 D11 -1.40739 -0.00500 0.00000 -0.08365 -0.08403 -1.49142 D12 2.96751 -0.00054 0.00000 0.01700 0.01723 2.98474 D13 -2.97244 0.00183 0.00000 0.03893 0.03779 -2.93465 D14 0.65466 -0.00627 0.00000 -0.08515 -0.08570 0.56896 D15 -1.25362 -0.00181 0.00000 0.01550 0.01556 -1.23807 D16 -0.77309 0.00280 0.00000 0.04109 0.04017 -0.73292 D17 2.85402 -0.00531 0.00000 -0.08299 -0.08333 2.77070 D18 0.94573 -0.00085 0.00000 0.01767 0.01793 0.96367 D19 2.81946 0.00014 0.00000 0.02818 0.02755 2.84701 D20 -0.70087 0.00809 0.00000 0.09745 0.09630 -0.60457 D21 1.17256 0.00260 0.00000 0.03187 0.03211 1.20468 D22 -1.40885 -0.00117 0.00000 0.03067 0.03011 -1.37874 D23 1.35400 0.00679 0.00000 0.09994 0.09886 1.45286 D24 -3.05575 0.00129 0.00000 0.03435 0.03467 -3.02108 D25 0.63172 -0.00134 0.00000 0.02063 0.02024 0.65196 D26 -2.88861 0.00661 0.00000 0.08990 0.08899 -2.79962 D27 -1.01518 0.00112 0.00000 0.02432 0.02480 -0.99037 D28 -0.66624 0.00544 0.00000 0.07774 0.07899 -0.58725 D29 2.13544 0.01491 0.00000 0.26403 0.26445 2.39989 D30 2.97379 -0.00265 0.00000 -0.03718 -0.03835 2.93544 D31 -0.50772 0.00682 0.00000 0.14911 0.14711 -0.36061 D32 1.21631 -0.00007 0.00000 -0.03248 -0.03165 1.18466 D33 -2.26520 0.00939 0.00000 0.15381 0.15381 -2.11138 D34 0.91897 0.00225 0.00000 0.02669 0.02825 0.94722 D35 2.86982 0.00324 0.00000 0.04934 0.05038 2.92020 D36 -1.27039 0.00043 0.00000 0.00246 0.00470 -1.26570 D37 2.97726 0.00075 0.00000 0.00794 0.00770 2.98496 D38 -1.35508 0.00174 0.00000 0.03059 0.02984 -1.32524 D39 0.78789 -0.00107 0.00000 -0.01629 -0.01584 0.77205 D40 -1.19346 0.00035 0.00000 0.03565 0.03363 -1.15983 D41 0.75739 0.00134 0.00000 0.05830 0.05576 0.81315 D42 2.90036 -0.00148 0.00000 0.01142 0.01008 2.91044 D43 0.74154 -0.00687 0.00000 -0.08867 -0.09003 0.65151 D44 -2.09223 -0.01489 0.00000 -0.25741 -0.25810 -2.35033 D45 -2.78975 0.00085 0.00000 -0.01941 -0.02083 -2.81058 D46 0.65966 -0.00717 0.00000 -0.18815 -0.18890 0.47076 D47 -0.99602 -0.00278 0.00000 -0.04559 -0.04677 -1.04279 D48 2.45339 -0.01079 0.00000 -0.21432 -0.21484 2.23855 D49 -1.32710 -0.00177 0.00000 0.00648 0.00624 -1.32086 D50 3.03527 -0.00103 0.00000 -0.00035 -0.00039 3.03488 D51 0.92433 -0.00036 0.00000 0.01396 0.01431 0.93864 D52 2.89634 -0.00101 0.00000 0.00894 0.00860 2.90495 D53 0.97553 -0.00027 0.00000 0.00210 0.00198 0.97751 D54 -1.13541 0.00040 0.00000 0.01642 0.01668 -1.11873 D55 0.75276 -0.00124 0.00000 0.01132 0.01067 0.76343 D56 -1.16805 -0.00050 0.00000 0.00449 0.00404 -1.16401 D57 3.00419 0.00017 0.00000 0.01880 0.01875 3.02293 D58 -0.04065 0.00087 0.00000 0.00911 0.00956 -0.03109 D59 -2.85277 -0.00878 0.00000 -0.16698 -0.16811 -3.02088 D60 2.80273 0.00930 0.00000 0.17195 0.17211 2.97484 D61 -0.00939 -0.00035 0.00000 -0.00414 -0.00556 -0.01495 D62 0.21462 -0.00102 0.00000 -0.02421 -0.02527 0.18935 D63 1.95962 -0.00232 0.00000 -0.00851 -0.00917 1.95045 D64 -1.71320 0.00309 0.00000 0.06479 0.06574 -1.64746 D65 -1.74353 0.00113 0.00000 -0.01753 -0.01799 -1.76152 D66 0.00147 -0.00017 0.00000 -0.00184 -0.00189 -0.00042 D67 2.61183 0.00524 0.00000 0.07146 0.07303 2.68486 D68 1.95900 -0.00372 0.00000 -0.09690 -0.09879 1.86021 D69 -2.57918 -0.00502 0.00000 -0.08121 -0.08269 -2.66187 D70 0.03118 0.00039 0.00000 -0.00791 -0.00778 0.02341 D71 -2.03839 -0.00022 0.00000 0.00074 0.00170 -2.03669 D72 1.09127 -0.00100 0.00000 0.00239 0.00335 1.09462 D73 -0.14761 0.00074 0.00000 0.02629 0.02623 -0.12138 D74 2.98205 -0.00004 0.00000 0.02795 0.02788 3.00994 D75 2.45745 0.00657 0.00000 0.12143 0.12055 2.57799 D76 -0.69608 0.00580 0.00000 0.12308 0.12220 -0.57388 D77 2.09086 -0.00266 0.00000 -0.01004 -0.01045 2.08041 D78 -1.01222 -0.00150 0.00000 -0.01921 -0.01969 -1.03191 D79 0.14458 -0.00044 0.00000 -0.02223 -0.02226 0.12231 D80 -2.95851 0.00072 0.00000 -0.03141 -0.03150 -2.99001 D81 -2.48983 -0.00695 0.00000 -0.11073 -0.10987 -2.59969 D82 0.69028 -0.00579 0.00000 -0.11990 -0.11911 0.57117 D83 -0.23590 0.00111 0.00000 0.03786 0.03800 -0.19790 D84 2.87546 0.00018 0.00000 0.04464 0.04493 2.92039 D85 0.23753 -0.00122 0.00000 -0.04026 -0.04024 0.19729 D86 -2.89463 -0.00060 0.00000 -0.04151 -0.04149 -2.93612 Item Value Threshold Converged? Maximum Force 0.016215 0.000450 NO RMS Force 0.003792 0.000300 NO Maximum Displacement 0.467726 0.001800 NO RMS Displacement 0.073062 0.001200 NO Predicted change in Energy=-2.922345D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.445233 1.214352 1.495427 2 1 0 -3.674988 1.080118 0.400568 3 6 0 -2.629331 2.503804 1.657727 4 1 0 -2.498373 2.959420 0.635574 5 6 0 -4.793348 1.265042 2.184213 6 1 0 -5.328766 0.307638 2.272271 7 6 0 -3.322666 3.525794 2.479082 8 1 0 -2.720670 4.352307 2.885157 9 6 0 -4.704553 3.620007 2.396145 10 6 0 -5.451808 2.450521 2.263764 11 6 0 -3.941430 1.174820 4.349624 12 6 0 -3.052221 2.214376 4.374611 13 1 0 -5.213546 4.588355 2.301938 14 1 0 -6.533634 2.515377 2.082607 15 6 0 -3.599413 3.264403 5.300672 16 6 0 -5.087213 1.529119 5.261920 17 8 0 -4.746755 2.729180 5.931740 18 8 0 -3.293177 4.411993 5.579228 19 8 0 -6.172249 1.034933 5.515753 20 1 0 -1.606343 2.287767 2.059236 21 1 0 -2.858644 0.319762 1.823246 22 1 0 -1.979965 2.163144 4.179242 23 1 0 -3.710241 0.126334 4.149353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126730 0.000000 3 C 1.534511 2.168116 0.000000 4 H 2.163597 2.229670 1.126735 0.000000 5 C 1.514731 2.113365 2.548468 3.245937 0.000000 6 H 2.230093 2.614379 3.533803 4.209733 1.100477 7 C 2.515028 3.228882 1.483173 2.097322 2.713089 8 H 3.507578 4.217952 2.220786 2.655216 3.783982 9 C 2.860832 3.390187 2.469356 2.898830 2.366149 10 C 2.478870 2.916606 2.887299 3.410683 1.358403 11 C 2.897277 3.959166 3.276295 4.365933 2.328714 12 C 3.073143 4.179401 2.764790 3.852562 2.954760 13 H 3.893750 4.276691 3.382089 3.578039 3.351840 14 H 3.402303 3.614012 3.927371 4.309805 2.145287 15 C 4.325087 5.365429 3.845858 4.802962 3.890404 16 C 4.120880 5.082197 4.470057 5.490987 3.102962 17 O 4.865135 5.870430 4.775088 5.758264 4.023659 18 O 5.188975 6.169739 4.411355 5.213578 4.866204 19 O 4.861258 5.692404 5.440056 6.404464 3.612959 20 H 2.202639 2.913569 1.119994 1.809322 3.349416 21 H 1.118858 1.807919 2.202276 2.916874 2.183331 22 H 3.201575 4.280703 2.625978 3.668839 3.563966 23 H 2.880510 3.868376 3.609561 4.673504 2.516258 6 7 8 9 10 6 H 0.000000 7 C 3.797860 0.000000 8 H 4.851509 1.100190 0.000000 9 C 3.372947 1.387576 2.170527 0.000000 10 C 2.146430 2.394957 3.385562 1.394135 0.000000 11 C 2.644258 3.067389 3.705582 3.221394 2.873929 12 C 3.638426 2.320773 2.626622 2.936040 3.204600 13 H 4.282370 2.176199 2.571049 1.098019 2.151408 14 H 2.522259 3.389462 4.307795 2.159642 1.098805 15 C 4.572126 2.847154 2.791135 3.127950 3.649190 16 C 3.238574 3.852860 4.384053 3.568040 3.157666 17 O 4.426546 3.818831 4.002653 3.646339 3.745504 18 O 5.650249 3.224457 2.754877 3.570888 4.415808 19 O 3.429372 4.852409 5.462453 4.309140 3.619165 20 H 4.221697 2.157486 2.487206 3.389289 3.854338 21 H 2.510632 3.305159 4.172302 3.824554 3.385068 22 H 4.277138 2.559336 2.648722 3.567249 3.975592 23 H 2.485142 3.807407 4.520651 4.033379 3.462708 11 12 13 14 15 11 C 0.000000 12 C 1.368209 0.000000 13 H 4.178937 3.821397 0.000000 14 H 3.695400 4.179010 2.467383 0.000000 15 C 2.321169 1.503185 3.653859 4.418896 0.000000 16 C 1.506862 2.323379 4.258683 3.629445 2.286103 17 O 2.359592 2.358203 4.104862 4.249055 1.414604 18 O 3.522988 2.517674 3.802572 5.130700 1.219974 19 O 2.521107 3.525318 4.886156 3.756168 3.411199 20 H 3.455019 2.730734 4.285268 4.932601 3.928493 21 H 2.878565 3.183787 4.898529 4.288770 4.616508 22 H 2.202989 1.091113 4.456676 5.025520 2.256766 23 H 1.092190 2.200830 5.057914 4.236805 3.344443 16 17 18 19 20 16 C 0.000000 17 O 1.415880 0.000000 18 O 3.410310 2.251447 0.000000 19 O 1.218996 2.252897 4.438199 0.000000 20 H 4.790531 5.005329 4.443882 5.862132 0.000000 21 H 4.272417 5.123473 5.571586 5.012590 2.344566 22 H 3.350996 3.323669 2.956655 4.542507 2.156281 23 H 2.258686 3.320553 4.537109 2.958730 3.669709 21 22 23 21 H 0.000000 22 H 3.117828 0.000000 23 H 2.484634 2.672704 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403763 -0.689356 -0.720360 2 1 0 -3.412381 -1.054481 -0.375552 3 6 0 -2.362311 0.834683 -0.546254 4 1 0 -3.350307 1.158711 -0.112204 5 6 0 -1.396572 -1.420831 0.142728 6 1 0 -1.243679 -2.485926 -0.088020 7 6 0 -1.324035 1.277499 0.415878 8 1 0 -1.025718 2.336312 0.397420 9 6 0 -1.050367 0.475603 1.514712 10 6 0 -1.071832 -0.909602 1.358642 11 6 0 0.473648 -0.724265 -1.057266 12 6 0 0.346724 0.638034 -1.062511 13 1 0 -0.946041 0.894186 2.524440 14 1 0 -0.970416 -1.556726 2.240865 15 6 0 1.451321 1.205292 -0.215368 16 6 0 1.666919 -1.070597 -0.204745 17 8 0 2.311567 0.141070 0.143118 18 8 0 1.723181 2.312999 0.217543 19 8 0 2.150177 -2.104608 0.223312 20 1 0 -2.246733 1.351893 -1.532926 21 1 0 -2.296917 -0.977300 -1.796239 22 1 0 -0.114844 1.249250 -1.839618 23 1 0 0.149243 -1.410373 -1.842694 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2346186 0.8021694 0.6257956 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 463.1397832448 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.004196 -0.013140 0.005266 Ang= -1.69 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) = -0.373369637882E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009536596 0.005702557 0.013731061 2 1 0.000585321 -0.001466687 0.000945372 3 6 -0.004980592 -0.011408492 0.003431640 4 1 0.002190042 0.000325757 0.000069617 5 6 0.017225215 -0.023543907 -0.017693330 6 1 0.001108292 -0.000638132 -0.000462859 7 6 -0.013387098 0.009251839 -0.005354266 8 1 0.000094615 0.001274179 -0.002561792 9 6 0.027503737 0.021616574 -0.009703761 10 6 -0.015172196 -0.005087272 -0.018289368 11 6 -0.006592542 -0.009243925 0.014500318 12 6 0.006031996 0.010168008 0.019932737 13 1 -0.000261492 0.003503469 0.015535784 14 1 -0.004910369 -0.001261749 0.014051418 15 6 -0.002639458 -0.005493290 -0.004784171 16 6 0.007144314 0.003848964 -0.006336037 17 8 -0.003531307 0.001742776 -0.007534745 18 8 -0.000183509 -0.005315253 0.002321900 19 8 0.005027180 0.001429822 0.001935270 20 1 -0.000297433 -0.001362083 -0.000601070 21 1 -0.000223248 0.001380605 0.001733138 22 1 -0.000532201 0.004144754 -0.006865234 23 1 -0.004662672 0.000431487 -0.008001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.027503737 RMS 0.009070642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026257247 RMS 0.004121995 Search for a saddle point. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08076 0.00178 0.00301 0.00606 0.00889 Eigenvalues --- 0.01081 0.01184 0.01299 0.01518 0.01770 Eigenvalues --- 0.02165 0.02460 0.02611 0.02738 0.03008 Eigenvalues --- 0.03240 0.03439 0.03545 0.03760 0.03822 Eigenvalues --- 0.04118 0.04155 0.04547 0.04707 0.05122 Eigenvalues --- 0.05237 0.06002 0.06262 0.06499 0.06787 Eigenvalues --- 0.07968 0.08780 0.09403 0.10907 0.12278 Eigenvalues --- 0.12563 0.13904 0.17762 0.18306 0.19205 Eigenvalues --- 0.22507 0.23762 0.24623 0.27871 0.33244 Eigenvalues --- 0.39243 0.39894 0.40152 0.40217 0.40615 Eigenvalues --- 0.41303 0.41623 0.41907 0.43215 0.43640 Eigenvalues --- 0.44343 0.49895 0.77687 0.88102 0.92786 Eigenvalues --- 0.94673 1.13408 1.24131 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 D29 1 0.59586 0.57178 0.23758 -0.13457 0.12964 R12 D69 D33 R9 D82 1 -0.10558 -0.10078 0.09919 -0.09647 -0.09174 RFO step: Lambda0=3.469600969D-03 Lambda=-2.36383966D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.05687474 RMS(Int)= 0.00156590 Iteration 2 RMS(Cart)= 0.00150724 RMS(Int)= 0.00057145 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.00057145 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12921 -0.00086 0.00000 0.00158 0.00158 2.13079 R2 2.89981 0.00039 0.00000 -0.00649 -0.00701 2.89280 R3 2.86243 -0.01562 0.00000 -0.08421 -0.08473 2.77770 R4 2.11433 -0.00071 0.00000 0.00347 0.00347 2.11781 R5 2.12922 0.00032 0.00000 -0.00049 -0.00049 2.12873 R6 2.80279 0.00560 0.00000 0.01894 0.01906 2.82185 R7 2.11648 -0.00022 0.00000 -0.00009 -0.00009 2.11639 R8 2.07960 -0.00002 0.00000 0.00008 0.00008 2.07968 R9 2.56701 0.01653 0.00000 0.07860 0.07891 2.64592 R10 4.40063 0.00061 0.00000 -0.16413 -0.16333 4.23730 R11 2.07906 0.00006 0.00000 0.00134 0.00134 2.08040 R12 2.62214 -0.01305 0.00000 -0.02848 -0.02896 2.59318 R13 4.38562 0.00337 0.00000 -0.17517 -0.17556 4.21007 R14 2.63453 0.02626 0.00000 0.00272 0.00259 2.63712 R15 2.07496 0.00188 0.00000 0.00266 0.00266 2.07761 R16 2.07644 0.00244 0.00000 -0.00124 -0.00124 2.07520 R17 2.58554 0.00686 0.00000 0.01537 0.01594 2.60148 R18 2.84756 -0.00979 0.00000 -0.00752 -0.00750 2.84005 R19 2.06394 0.00007 0.00000 0.00072 0.00072 2.06466 R20 2.84061 -0.00819 0.00000 -0.00611 -0.00617 2.83444 R21 2.06190 0.00051 0.00000 0.00087 0.00087 2.06277 R22 2.67321 -0.00419 0.00000 -0.00696 -0.00693 2.66629 R23 2.30542 -0.00452 0.00000 -0.00252 -0.00252 2.30289 R24 2.67563 -0.00458 0.00000 -0.01725 -0.01716 2.65847 R25 2.30357 -0.00465 0.00000 -0.00086 -0.00086 2.30271 A1 1.88736 -0.00131 0.00000 -0.00232 -0.00215 1.88522 A2 1.83834 -0.00059 0.00000 0.01107 0.01095 1.84929 A3 1.87167 0.00074 0.00000 -0.00791 -0.00803 1.86365 A4 1.97904 0.00430 0.00000 0.01499 0.01457 1.99361 A5 1.94134 -0.00101 0.00000 -0.01449 -0.01466 1.92668 A6 1.93921 -0.00226 0.00000 -0.00121 -0.00082 1.93839 A7 1.88141 -0.00001 0.00000 0.00018 -0.00017 1.88124 A8 1.97038 0.00317 0.00000 0.01087 0.01115 1.98153 A9 1.94065 -0.00223 0.00000 -0.00619 -0.00611 1.93454 A10 1.85259 -0.00079 0.00000 0.00629 0.00634 1.85893 A11 1.87240 -0.00011 0.00000 -0.00771 -0.00767 1.86473 A12 1.94053 -0.00011 0.00000 -0.00368 -0.00393 1.93660 A13 2.02672 0.00128 0.00000 0.02208 0.02193 2.04864 A14 2.07973 -0.00006 0.00000 -0.00240 -0.00238 2.07735 A15 1.66689 -0.00247 0.00000 -0.00915 -0.00967 1.65722 A16 2.11615 0.00043 0.00000 -0.01104 -0.01119 2.10495 A17 1.64073 0.00005 0.00000 0.03397 0.03396 1.67469 A18 1.72813 -0.00201 0.00000 -0.04586 -0.04611 1.68202 A19 2.05586 0.00268 0.00000 -0.00066 -0.00099 2.05487 A20 2.07058 0.00178 0.00000 0.00430 0.00462 2.07520 A21 1.57926 -0.00637 0.00000 -0.00124 -0.00136 1.57790 A22 2.11295 -0.00347 0.00000 -0.00319 -0.00322 2.10974 A23 1.63012 0.00046 0.00000 0.01827 0.01887 1.64898 A24 1.77546 0.00285 0.00000 -0.01817 -0.01853 1.75694 A25 2.07433 -0.00177 0.00000 -0.00380 -0.00460 2.06972 A26 2.12547 -0.00089 0.00000 -0.04423 -0.04557 2.07989 A27 2.07508 0.00325 0.00000 0.05826 0.05729 2.13237 A28 2.06897 -0.00350 0.00000 0.00762 0.00745 2.07642 A29 2.11659 0.00255 0.00000 -0.00107 -0.00279 2.11380 A30 2.08732 0.00175 0.00000 0.00589 0.00405 2.09137 A31 1.79805 0.00125 0.00000 0.03848 0.03922 1.83727 A32 1.85011 0.00159 0.00000 -0.00660 -0.00689 1.84321 A33 1.51489 -0.00461 0.00000 -0.03867 -0.03893 1.47596 A34 1.88018 -0.00261 0.00000 -0.01120 -0.01139 1.86879 A35 2.20827 0.00149 0.00000 0.01102 0.01126 2.21953 A36 2.09172 0.00237 0.00000 0.00529 0.00511 2.09683 A37 1.91632 0.00022 0.00000 -0.00841 -0.00850 1.90782 A38 1.63688 -0.00039 0.00000 0.01861 0.01888 1.65576 A39 1.56560 -0.00135 0.00000 -0.01812 -0.01841 1.54719 A40 1.88117 -0.00042 0.00000 0.00040 0.00029 1.88145 A41 2.21396 -0.00090 0.00000 -0.00397 -0.00415 2.20981 A42 2.09536 0.00223 0.00000 0.00957 0.00976 2.10513 A43 1.88156 0.00062 0.00000 0.00461 0.00429 1.88585 A44 2.35517 0.00124 0.00000 0.00354 0.00370 2.35886 A45 2.04614 -0.00188 0.00000 -0.00817 -0.00801 2.03813 A46 1.87849 0.00269 0.00000 0.01481 0.01463 1.89312 A47 2.35684 0.00024 0.00000 -0.00154 -0.00145 2.35539 A48 2.04781 -0.00293 0.00000 -0.01324 -0.01315 2.03466 A49 1.88039 0.00015 0.00000 0.00093 0.00073 1.88112 D1 0.00971 -0.00035 0.00000 0.01162 0.01162 0.02133 D2 2.05017 0.00050 0.00000 0.02570 0.02583 2.07600 D3 -2.03803 0.00104 0.00000 0.02432 0.02437 -2.01366 D4 -2.02203 -0.00128 0.00000 -0.00925 -0.00917 -2.03121 D5 0.01843 -0.00043 0.00000 0.00483 0.00504 0.02347 D6 2.21342 0.00011 0.00000 0.00345 0.00358 2.21699 D7 2.06055 -0.00083 0.00000 -0.00770 -0.00754 2.05301 D8 -2.18217 0.00002 0.00000 0.00638 0.00667 -2.17550 D9 0.01282 0.00057 0.00000 0.00501 0.00521 0.01802 D10 1.28815 0.00050 0.00000 -0.02751 -0.02728 1.26088 D11 -1.49142 -0.00433 0.00000 -0.05003 -0.05009 -1.54151 D12 2.98474 -0.00049 0.00000 0.00959 0.00975 2.99449 D13 -2.93465 0.00087 0.00000 -0.01518 -0.01464 -2.94929 D14 0.56896 -0.00396 0.00000 -0.03770 -0.03746 0.53151 D15 -1.23807 -0.00013 0.00000 0.02192 0.02238 -1.21569 D16 -0.73292 0.00107 0.00000 -0.02381 -0.02355 -0.75646 D17 2.77070 -0.00375 0.00000 -0.04632 -0.04636 2.72434 D18 0.96367 0.00008 0.00000 0.01329 0.01348 0.97715 D19 2.84701 -0.00212 0.00000 0.01416 0.01458 2.86160 D20 -0.60457 0.00068 0.00000 0.01512 0.01543 -0.58914 D21 1.20468 0.00061 0.00000 -0.00582 -0.00599 1.19868 D22 -1.37874 -0.00089 0.00000 0.02434 0.02472 -1.35402 D23 1.45286 0.00191 0.00000 0.02530 0.02557 1.47843 D24 -3.02108 0.00185 0.00000 0.00435 0.00414 -3.01693 D25 0.65196 -0.00153 0.00000 0.01689 0.01720 0.66917 D26 -2.79962 0.00127 0.00000 0.01785 0.01805 -2.78157 D27 -0.99037 0.00120 0.00000 -0.00310 -0.00337 -0.99375 D28 -0.58725 0.00350 0.00000 0.02357 0.02364 -0.56362 D29 2.39989 0.00958 0.00000 0.11667 0.11724 2.51713 D30 2.93544 -0.00176 0.00000 -0.00728 -0.00704 2.92839 D31 -0.36061 0.00433 0.00000 0.08582 0.08656 -0.27405 D32 1.18466 -0.00064 0.00000 -0.01547 -0.01548 1.16918 D33 -2.11138 0.00545 0.00000 0.07763 0.07812 -2.03326 D34 0.94722 -0.00110 0.00000 0.01747 0.01765 0.96486 D35 2.92020 -0.00288 0.00000 0.01840 0.01854 2.93874 D36 -1.26570 -0.00162 0.00000 0.01169 0.01232 -1.25337 D37 2.98496 -0.00010 0.00000 0.04354 0.04353 3.02849 D38 -1.32524 -0.00188 0.00000 0.04447 0.04443 -1.28081 D39 0.77205 -0.00063 0.00000 0.03776 0.03821 0.81026 D40 -1.15983 -0.00002 0.00000 0.03163 0.03066 -1.12918 D41 0.81315 -0.00180 0.00000 0.03257 0.03155 0.84470 D42 2.91044 -0.00054 0.00000 0.02585 0.02533 2.93577 D43 0.65151 -0.00578 0.00000 -0.03975 -0.03966 0.61185 D44 -2.35033 -0.01095 0.00000 -0.12999 -0.12805 -2.47838 D45 -2.81058 -0.00172 0.00000 -0.03823 -0.03831 -2.84889 D46 0.47076 -0.00689 0.00000 -0.12847 -0.12670 0.34406 D47 -1.04279 -0.00044 0.00000 -0.02902 -0.02861 -1.07140 D48 2.23855 -0.00562 0.00000 -0.11927 -0.11700 2.12155 D49 -1.32086 0.00400 0.00000 0.05172 0.05148 -1.26939 D50 3.03488 0.00457 0.00000 0.04541 0.04529 3.08017 D51 0.93864 0.00245 0.00000 0.03654 0.03644 0.97508 D52 2.90495 0.00175 0.00000 0.05172 0.05173 2.95667 D53 0.97751 0.00232 0.00000 0.04541 0.04554 1.02305 D54 -1.11873 0.00019 0.00000 0.03655 0.03669 -1.08205 D55 0.76343 0.00465 0.00000 0.05354 0.05367 0.81710 D56 -1.16401 0.00522 0.00000 0.04723 0.04748 -1.11653 D57 3.02293 0.00309 0.00000 0.03836 0.03863 3.06156 D58 -0.03109 0.00036 0.00000 0.00682 0.00695 -0.02414 D59 -3.02088 -0.00570 0.00000 -0.08405 -0.08480 -3.10568 D60 2.97484 0.00506 0.00000 0.08626 0.08963 3.06447 D61 -0.01495 -0.00100 0.00000 -0.00461 -0.00212 -0.01708 D62 0.18935 0.00234 0.00000 -0.01237 -0.01284 0.17651 D63 1.95045 0.00181 0.00000 0.00557 0.00529 1.95574 D64 -1.64746 0.00453 0.00000 0.02222 0.02193 -1.62553 D65 -1.76152 0.00100 0.00000 -0.01759 -0.01781 -1.77933 D66 -0.00042 0.00047 0.00000 0.00035 0.00032 -0.00010 D67 2.68486 0.00320 0.00000 0.01700 0.01696 2.70182 D68 1.86021 -0.00216 0.00000 -0.02902 -0.02902 1.83119 D69 -2.66187 -0.00269 0.00000 -0.01107 -0.01089 -2.67276 D70 0.02341 0.00003 0.00000 0.00557 0.00575 0.02915 D71 -2.03669 -0.00032 0.00000 -0.01156 -0.01198 -2.04867 D72 1.09462 -0.00047 0.00000 -0.00825 -0.00866 1.08596 D73 -0.12138 0.00070 0.00000 0.02432 0.02448 -0.09690 D74 3.00994 0.00055 0.00000 0.02763 0.02780 3.03773 D75 2.57799 0.00345 0.00000 0.03714 0.03720 2.61519 D76 -0.57388 0.00331 0.00000 0.04044 0.04051 -0.53337 D77 2.08041 -0.00158 0.00000 -0.02779 -0.02769 2.05272 D78 -1.03191 -0.00090 0.00000 -0.02689 -0.02685 -1.05876 D79 0.12231 -0.00158 0.00000 -0.02583 -0.02577 0.09655 D80 -2.99001 -0.00091 0.00000 -0.02492 -0.02492 -3.01493 D81 -2.59969 -0.00319 0.00000 -0.03716 -0.03711 -2.63680 D82 0.57117 -0.00251 0.00000 -0.03626 -0.03626 0.53491 D83 -0.19790 0.00202 0.00000 0.04123 0.04121 -0.15669 D84 2.92039 0.00153 0.00000 0.04069 0.04073 2.96112 D85 0.19729 -0.00148 0.00000 -0.03981 -0.04003 0.15727 D86 -2.93612 -0.00138 0.00000 -0.04249 -0.04270 -2.97882 Item Value Threshold Converged? Maximum Force 0.026257 0.000450 NO RMS Force 0.004122 0.000300 NO Maximum Displacement 0.319300 0.001800 NO RMS Displacement 0.057132 0.001200 NO Predicted change in Energy=-1.131927D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.460934 1.187647 1.526882 2 1 0 -3.674661 1.034861 0.430351 3 6 0 -2.639266 2.470748 1.674770 4 1 0 -2.500406 2.910812 0.647150 5 6 0 -4.771135 1.230456 2.191809 6 1 0 -5.325042 0.283599 2.280098 7 6 0 -3.313219 3.518816 2.497669 8 1 0 -2.696384 4.348629 2.875702 9 6 0 -4.680564 3.623546 2.447882 10 6 0 -5.434825 2.457958 2.306721 11 6 0 -3.933595 1.204708 4.271640 12 6 0 -3.061702 2.268734 4.324537 13 1 0 -5.142787 4.620819 2.470904 14 1 0 -6.528517 2.520985 2.230588 15 6 0 -3.640628 3.289918 5.258235 16 6 0 -5.087505 1.534379 5.176346 17 8 0 -4.801231 2.739968 5.842447 18 8 0 -3.353258 4.430506 5.576921 19 8 0 -6.157257 1.010383 5.433066 20 1 0 -1.616715 2.245500 2.072172 21 1 0 -2.865455 0.301261 1.867002 22 1 0 -1.988551 2.241484 4.126722 23 1 0 -3.690927 0.162850 4.049482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127565 0.000000 3 C 1.530803 2.163884 0.000000 4 H 2.160056 2.223751 1.126473 0.000000 5 C 1.469893 2.084046 2.520023 3.219593 0.000000 6 H 2.204435 2.590312 3.516168 4.188954 1.100521 7 C 2.529545 3.251842 1.493258 2.110629 2.730506 8 H 3.520748 4.232946 2.229784 2.659355 3.807271 9 C 2.875647 3.432719 2.468509 2.916112 2.408456 10 C 2.473477 2.940093 2.866125 3.401480 1.400162 11 C 2.785210 3.853751 3.165734 4.254615 2.242283 12 C 3.025725 4.130720 2.690822 3.774982 2.923818 13 H 3.937827 4.379309 3.394739 3.637634 3.422074 14 H 3.418049 3.686992 3.929087 4.345678 2.180680 15 C 4.286587 5.328687 3.809853 4.765074 3.862952 16 C 4.010554 4.976958 4.373979 5.394559 3.016607 17 O 4.778096 5.785096 4.702776 5.684549 3.950531 18 O 5.189465 6.174212 4.424615 5.228716 4.869259 19 O 4.749722 5.584894 5.351048 6.315789 3.532070 20 H 2.194889 2.897648 1.119945 1.803950 3.315870 21 H 1.120695 1.804702 2.189701 2.903628 2.144882 22 H 3.168225 4.238167 2.547167 3.580142 3.536783 23 H 2.732512 3.722739 3.474427 4.532605 2.399496 6 7 8 9 10 6 H 0.000000 7 C 3.815940 0.000000 8 H 4.877403 1.100902 0.000000 9 C 3.405694 1.372254 2.155399 0.000000 10 C 2.177292 2.379726 3.376009 1.395504 0.000000 11 C 2.598231 2.981096 3.655622 3.120069 2.772225 12 C 3.639120 2.227871 2.560965 2.824547 3.120753 13 H 4.345239 2.135989 2.494562 1.099425 2.188655 14 H 2.541004 3.377150 4.294380 2.162820 1.098149 15 C 4.554614 2.789321 2.772891 3.015105 3.552849 16 C 3.163720 3.776426 4.350911 3.460453 3.034530 17 O 4.358722 3.742770 3.977405 3.509751 3.603100 18 O 5.652770 3.211631 2.781146 3.493396 4.349492 19 O 3.340959 4.795555 5.446251 4.233270 3.520144 20 H 4.200474 2.163448 2.496898 3.380435 3.831203 21 H 2.494099 3.309214 4.174596 3.830094 3.383247 22 H 4.286665 2.457668 2.550713 3.460568 3.903341 23 H 2.411562 3.716625 4.459555 3.939661 3.368371 11 12 13 14 15 11 C 0.000000 12 C 1.376643 0.000000 13 H 4.046555 3.646804 0.000000 14 H 3.554166 4.057962 2.527311 0.000000 15 C 2.325360 1.499921 3.434675 4.254152 0.000000 16 C 1.502892 2.317053 4.104703 3.424529 2.276418 17 O 2.361620 2.356284 3.875767 4.009613 1.410939 18 O 3.527934 2.515299 3.589705 4.992643 1.218640 19 O 2.516217 3.520617 4.778997 3.560284 3.400040 20 H 3.359887 2.676131 4.270166 4.922072 3.916380 21 H 2.781982 3.154195 4.920318 4.298534 4.586222 22 H 2.208869 1.091571 4.283944 4.927954 2.260287 23 H 1.092571 2.215024 4.947050 4.113526 3.352935 16 17 18 19 20 16 C 0.000000 17 O 1.406801 0.000000 18 O 3.399356 2.241662 0.000000 19 O 1.218543 2.235591 4.424969 0.000000 20 H 4.710411 4.959901 4.480302 5.782530 0.000000 21 H 4.172511 5.049623 5.572443 4.904654 2.319809 22 H 3.347420 3.332172 2.959277 4.538750 2.087931 23 H 2.258616 3.330021 4.545325 2.952186 3.542534 21 22 23 21 H 0.000000 22 H 3.104796 0.000000 23 H 2.337474 2.687893 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.390001 -0.690369 -0.649795 2 1 0 -3.399961 -1.036133 -0.286711 3 6 0 -2.335582 0.833716 -0.517266 4 1 0 -3.312652 1.175600 -0.072978 5 6 0 -1.400036 -1.402846 0.170529 6 1 0 -1.264876 -2.478319 -0.019825 7 6 0 -1.260626 1.314339 0.401042 8 1 0 -0.977433 2.376799 0.346597 9 6 0 -0.934294 0.553684 1.495570 10 6 0 -0.988178 -0.836217 1.382865 11 6 0 0.368532 -0.729722 -1.032343 12 6 0 0.296175 0.644958 -1.045233 13 1 0 -0.687568 1.055174 2.442338 14 1 0 -0.764081 -1.464061 2.255518 15 6 0 1.449348 1.172325 -0.244084 16 6 0 1.576109 -1.100412 -0.218076 17 8 0 2.261662 0.079235 0.124763 18 8 0 1.794934 2.271595 0.152473 19 8 0 2.052989 -2.145701 0.187884 20 1 0 -2.249362 1.318322 -1.523248 21 1 0 -2.312702 -0.991701 -1.726448 22 1 0 -0.181423 1.264625 -1.806441 23 1 0 -0.015295 -1.418072 -1.789022 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2478595 0.8356810 0.6428820 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 466.5246865498 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.008723 -0.012691 0.010683 Ang= 2.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.436889234051E-01 A.U. after 13 cycles NFock= 12 Conv=0.91D-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 0.014102080 0.002119219 -0.003305048 2 1 0.001413295 -0.001412653 -0.000997384 3 6 -0.002744673 -0.001606976 0.000459303 4 1 0.001553291 0.000685453 0.000092967 5 6 -0.024094424 0.020053493 0.005720506 6 1 -0.000820716 0.000403481 -0.000889795 7 6 0.015689417 -0.002717491 -0.005267638 8 1 0.001229689 0.001158383 -0.003022023 9 6 -0.000804742 0.011732182 -0.009188973 10 6 -0.000873737 -0.024571281 -0.015646196 11 6 -0.009903427 -0.010944615 0.010061005 12 6 0.008572690 0.012645625 0.015179977 13 1 -0.004964453 -0.000983789 0.010344270 14 1 -0.002022544 -0.002228915 0.009342890 15 6 0.000151672 -0.006848532 -0.004066306 16 6 0.004586372 -0.001758727 -0.005698115 17 8 -0.002432381 0.004955704 -0.003165640 18 8 0.001648718 -0.000343175 0.002441466 19 8 0.000126613 -0.001844640 0.001595000 20 1 0.000052332 -0.000875843 -0.000444118 21 1 0.000912426 -0.000030765 0.000800630 22 1 0.000365430 0.002392905 -0.001695937 23 1 -0.001742928 0.000020956 -0.002650839 ------------------------------------------------------------------- Cartesian Forces: Max 0.024571281 RMS 0.007443787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017881463 RMS 0.003242570 Search for a saddle point. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07904 -0.00925 0.00211 0.00551 0.00750 Eigenvalues --- 0.01088 0.01209 0.01463 0.01504 0.01822 Eigenvalues --- 0.02159 0.02422 0.02592 0.02739 0.02995 Eigenvalues --- 0.03226 0.03397 0.03530 0.03735 0.03895 Eigenvalues --- 0.04075 0.04178 0.04517 0.04675 0.05039 Eigenvalues --- 0.05131 0.06070 0.06318 0.06484 0.06845 Eigenvalues --- 0.08033 0.08878 0.09388 0.10942 0.12332 Eigenvalues --- 0.12569 0.13899 0.17759 0.18438 0.21400 Eigenvalues --- 0.22498 0.23665 0.24608 0.30931 0.34132 Eigenvalues --- 0.39235 0.39946 0.40153 0.40219 0.40615 Eigenvalues --- 0.41534 0.41627 0.41906 0.43199 0.43837 Eigenvalues --- 0.44334 0.49855 0.77531 0.88067 0.92813 Eigenvalues --- 0.94744 1.13363 1.24099 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 D29 1 0.58085 0.57158 0.22980 -0.14383 0.13744 R12 D69 D43 D64 D33 1 -0.12922 -0.10470 -0.09962 0.09960 0.09855 RFO step: Lambda0=1.392231678D-03 Lambda=-2.43952548D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.07909125 RMS(Int)= 0.00324779 Iteration 2 RMS(Cart)= 0.00348631 RMS(Int)= 0.00114038 Iteration 3 RMS(Cart)= 0.00001082 RMS(Int)= 0.00114034 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00114034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13079 0.00089 0.00000 -0.00239 -0.00239 2.12840 R2 2.89280 -0.00004 0.00000 -0.01347 -0.01437 2.87843 R3 2.77770 0.01715 0.00000 0.08891 0.08856 2.86625 R4 2.11781 0.00075 0.00000 0.00015 0.00015 2.11796 R5 2.12873 0.00037 0.00000 0.00075 0.00075 2.12947 R6 2.82185 -0.00026 0.00000 -0.00888 -0.00931 2.81254 R7 2.11639 0.00007 0.00000 0.00282 0.00282 2.11921 R8 2.07968 -0.00001 0.00000 0.00370 0.00370 2.08338 R9 2.64592 -0.01788 0.00000 -0.07481 -0.07373 2.57220 R10 4.23730 0.00407 0.00000 -0.15911 -0.16058 4.07672 R11 2.08040 0.00052 0.00000 0.00072 0.00072 2.08113 R12 2.59318 0.01394 0.00000 0.06230 0.06181 2.65499 R13 4.21007 0.00605 0.00000 -0.08651 -0.08495 4.12512 R14 2.63712 0.01264 0.00000 0.03434 0.03495 2.67207 R15 2.07761 0.00141 0.00000 -0.00242 -0.00242 2.07519 R16 2.07520 0.00124 0.00000 0.00107 0.00107 2.07627 R17 2.60148 0.01182 0.00000 0.02840 0.02861 2.63009 R18 2.84005 -0.00671 0.00000 -0.00658 -0.00705 2.83300 R19 2.06466 0.00013 0.00000 0.00140 0.00140 2.06606 R20 2.83444 -0.00599 0.00000 -0.00278 -0.00247 2.83197 R21 2.06277 0.00061 0.00000 0.00079 0.00079 2.06356 R22 2.66629 0.00047 0.00000 -0.00794 -0.00748 2.65881 R23 2.30289 0.00071 0.00000 0.00275 0.00275 2.30565 R24 2.65847 0.00250 0.00000 -0.00614 -0.00617 2.65230 R25 2.30271 0.00102 0.00000 0.00304 0.00304 2.30575 A1 1.88522 -0.00019 0.00000 0.00944 0.00952 1.89474 A2 1.84929 -0.00019 0.00000 0.01085 0.01115 1.86043 A3 1.86365 -0.00015 0.00000 -0.00304 -0.00303 1.86062 A4 1.99361 0.00115 0.00000 -0.00139 -0.00169 1.99192 A5 1.92668 -0.00115 0.00000 -0.00118 -0.00124 1.92544 A6 1.93839 0.00049 0.00000 -0.01351 -0.01370 1.92469 A7 1.88124 -0.00013 0.00000 0.01608 0.01694 1.89818 A8 1.98153 -0.00049 0.00000 0.00195 0.00146 1.98299 A9 1.93454 0.00047 0.00000 -0.01276 -0.01335 1.92120 A10 1.85893 0.00095 0.00000 0.00373 0.00348 1.86241 A11 1.86473 -0.00053 0.00000 -0.01227 -0.01227 1.85246 A12 1.93660 -0.00026 0.00000 0.00353 0.00395 1.94055 A13 2.04864 0.00076 0.00000 -0.01333 -0.01412 2.03453 A14 2.07735 0.00208 0.00000 0.01501 0.01586 2.09321 A15 1.65722 -0.00177 0.00000 0.02035 0.01950 1.67671 A16 2.10495 -0.00251 0.00000 -0.00622 -0.00638 2.09857 A17 1.67469 -0.00099 0.00000 0.02881 0.03023 1.70492 A18 1.68202 0.00176 0.00000 -0.03498 -0.03519 1.64683 A19 2.05487 0.00011 0.00000 0.00857 0.00568 2.06055 A20 2.07520 -0.00066 0.00000 -0.00558 -0.00360 2.07161 A21 1.57790 0.00309 0.00000 0.07727 0.07762 1.65552 A22 2.10974 0.00087 0.00000 -0.01103 -0.01038 2.09936 A23 1.64898 -0.00053 0.00000 0.03212 0.03101 1.68000 A24 1.75694 -0.00342 0.00000 -0.07915 -0.08002 1.67692 A25 2.06972 -0.00095 0.00000 0.00880 0.00699 2.07671 A26 2.07989 0.00492 0.00000 0.04762 0.04544 2.12533 A27 2.13237 -0.00380 0.00000 -0.05126 -0.05281 2.07957 A28 2.07642 0.00007 0.00000 -0.01131 -0.01178 2.06464 A29 2.11380 -0.00107 0.00000 -0.02205 -0.02469 2.08912 A30 2.09137 0.00120 0.00000 0.03970 0.03650 2.12786 A31 1.83727 0.00131 0.00000 0.05863 0.05756 1.89483 A32 1.84321 -0.00213 0.00000 -0.06528 -0.06540 1.77781 A33 1.47596 0.00006 0.00000 0.00278 0.00384 1.47980 A34 1.86879 0.00038 0.00000 -0.00228 -0.00128 1.86751 A35 2.21953 -0.00059 0.00000 -0.00424 -0.00485 2.21468 A36 2.09683 0.00047 0.00000 0.00594 0.00560 2.10243 A37 1.90782 -0.00246 0.00000 -0.03376 -0.03387 1.87395 A38 1.65576 0.00325 0.00000 0.02338 0.02464 1.68040 A39 1.54719 -0.00092 0.00000 0.00112 0.00013 1.54732 A40 1.88145 -0.00180 0.00000 -0.00992 -0.01125 1.87020 A41 2.20981 0.00120 0.00000 0.00601 0.00710 2.21690 A42 2.10513 0.00088 0.00000 0.00952 0.00964 2.11477 A43 1.88585 0.00105 0.00000 0.01215 0.01202 1.89787 A44 2.35886 -0.00031 0.00000 -0.00343 -0.00339 2.35548 A45 2.03813 -0.00076 0.00000 -0.00849 -0.00844 2.02969 A46 1.89312 -0.00048 0.00000 0.00921 0.00792 1.90104 A47 2.35539 -0.00019 0.00000 -0.00465 -0.00401 2.35138 A48 2.03466 0.00067 0.00000 -0.00453 -0.00389 2.03077 A49 1.88112 0.00114 0.00000 0.00255 0.00189 1.88300 D1 0.02133 0.00084 0.00000 0.02353 0.02337 0.04469 D2 2.07600 0.00165 0.00000 0.03993 0.03999 2.11600 D3 -2.01366 0.00130 0.00000 0.03586 0.03568 -1.97798 D4 -2.03121 0.00052 0.00000 0.00439 0.00386 -2.02735 D5 0.02347 0.00133 0.00000 0.02079 0.02048 0.04395 D6 2.21699 0.00098 0.00000 0.01673 0.01617 2.23316 D7 2.05301 -0.00009 0.00000 0.02468 0.02455 2.07756 D8 -2.17550 0.00072 0.00000 0.04108 0.04118 -2.13432 D9 0.01802 0.00037 0.00000 0.03702 0.03686 0.05489 D10 1.26088 0.00061 0.00000 -0.03910 -0.03939 1.22149 D11 -1.54151 0.00007 0.00000 -0.02356 -0.02372 -1.56523 D12 2.99449 -0.00134 0.00000 0.00239 0.00275 2.99724 D13 -2.94929 0.00090 0.00000 -0.02094 -0.02097 -2.97027 D14 0.53151 0.00036 0.00000 -0.00540 -0.00531 0.52620 D15 -1.21569 -0.00105 0.00000 0.02055 0.02117 -1.19451 D16 -0.75646 0.00066 0.00000 -0.03485 -0.03513 -0.79159 D17 2.72434 0.00012 0.00000 -0.01931 -0.01946 2.70488 D18 0.97715 -0.00129 0.00000 0.00664 0.00701 0.98416 D19 2.86160 0.00099 0.00000 0.03662 0.03542 2.89701 D20 -0.58914 0.00222 0.00000 0.00686 0.00605 -0.58309 D21 1.19868 -0.00005 0.00000 -0.04104 -0.04250 1.15618 D22 -1.35402 0.00118 0.00000 0.06000 0.05957 -1.29445 D23 1.47843 0.00241 0.00000 0.03023 0.03020 1.50863 D24 -3.01693 0.00014 0.00000 -0.01767 -0.01835 -3.03529 D25 0.66917 0.00096 0.00000 0.04937 0.04899 0.71816 D26 -2.78157 0.00219 0.00000 0.01960 0.01963 -2.76194 D27 -0.99375 -0.00008 0.00000 -0.02830 -0.02893 -1.02268 D28 -0.56362 0.00168 0.00000 0.00019 -0.00002 -0.56364 D29 2.51713 0.00558 0.00000 0.12221 0.11987 2.63700 D30 2.92839 0.00043 0.00000 0.01746 0.01753 2.94592 D31 -0.27405 0.00433 0.00000 0.13948 0.13742 -0.13662 D32 1.16918 0.00107 0.00000 0.00658 0.00496 1.17414 D33 -2.03326 0.00498 0.00000 0.12860 0.12485 -1.90841 D34 0.96486 -0.00073 0.00000 0.02202 0.02292 0.98779 D35 2.93874 -0.00064 0.00000 0.01695 0.01581 2.95455 D36 -1.25337 -0.00024 0.00000 0.02057 0.02028 -1.23309 D37 3.02849 -0.00040 0.00000 0.01626 0.01737 3.04587 D38 -1.28081 -0.00031 0.00000 0.01119 0.01026 -1.27055 D39 0.81026 0.00009 0.00000 0.01482 0.01474 0.82499 D40 -1.12918 -0.00282 0.00000 0.00883 0.00942 -1.11975 D41 0.84470 -0.00273 0.00000 0.00376 0.00231 0.84701 D42 2.93577 -0.00234 0.00000 0.00738 0.00678 2.94256 D43 0.61185 -0.00080 0.00000 -0.01375 -0.01363 0.59823 D44 -2.47838 -0.00443 0.00000 -0.12290 -0.12579 -2.60417 D45 -2.84889 0.00031 0.00000 -0.04088 -0.04071 -2.88960 D46 0.34406 -0.00332 0.00000 -0.15003 -0.15287 0.19119 D47 -1.07140 -0.00228 0.00000 -0.05707 -0.05712 -1.12853 D48 2.12155 -0.00591 0.00000 -0.16622 -0.16928 1.95226 D49 -1.26939 0.00057 0.00000 0.07274 0.07222 -1.19716 D50 3.08017 0.00175 0.00000 0.08153 0.08247 -3.12055 D51 0.97508 0.00087 0.00000 0.07134 0.07200 1.04707 D52 2.95667 0.00021 0.00000 0.05540 0.05306 3.00973 D53 1.02305 0.00139 0.00000 0.06419 0.06330 1.08635 D54 -1.08205 0.00051 0.00000 0.05400 0.05283 -1.02922 D55 0.81710 0.00018 0.00000 0.07497 0.07280 0.88990 D56 -1.11653 0.00136 0.00000 0.08376 0.08305 -1.03348 D57 3.06156 0.00048 0.00000 0.07357 0.07257 3.13414 D58 -0.02414 0.00063 0.00000 0.01796 0.01807 -0.00607 D59 -3.10568 -0.00315 0.00000 -0.10028 -0.10240 3.07510 D60 3.06447 0.00464 0.00000 0.13369 0.13024 -3.08847 D61 -0.01708 0.00087 0.00000 0.01544 0.00977 -0.00731 D62 0.17651 -0.00344 0.00000 -0.06336 -0.06516 0.11135 D63 1.95574 -0.00152 0.00000 -0.05467 -0.05538 1.90037 D64 -1.62553 -0.00075 0.00000 -0.03954 -0.04044 -1.66597 D65 -1.77933 -0.00177 0.00000 -0.01476 -0.01581 -1.79514 D66 -0.00010 0.00015 0.00000 -0.00607 -0.00602 -0.00612 D67 2.70182 0.00091 0.00000 0.00907 0.00891 2.71073 D68 1.83119 -0.00254 0.00000 -0.01523 -0.01641 1.81478 D69 -2.67276 -0.00062 0.00000 -0.00654 -0.00662 -2.67938 D70 0.02915 0.00015 0.00000 0.00859 0.00831 0.03747 D71 -2.04867 0.00024 0.00000 0.00809 0.00890 -2.03977 D72 1.08596 0.00022 0.00000 0.01417 0.01485 1.10081 D73 -0.09690 0.00093 0.00000 0.04440 0.04427 -0.05262 D74 3.03773 0.00091 0.00000 0.05048 0.05022 3.08795 D75 2.61519 0.00129 0.00000 0.04178 0.04163 2.65682 D76 -0.53337 0.00127 0.00000 0.04786 0.04758 -0.48579 D77 2.05272 -0.00286 0.00000 -0.06332 -0.06336 1.98936 D78 -1.05876 -0.00223 0.00000 -0.07363 -0.07367 -1.13244 D79 0.09655 -0.00105 0.00000 -0.03378 -0.03372 0.06282 D80 -3.01493 -0.00042 0.00000 -0.04409 -0.04403 -3.05897 D81 -2.63680 -0.00191 0.00000 -0.04719 -0.04727 -2.68407 D82 0.53491 -0.00129 0.00000 -0.05751 -0.05758 0.47732 D83 -0.15669 0.00143 0.00000 0.06109 0.06103 -0.09566 D84 2.96112 0.00094 0.00000 0.06926 0.06919 3.03030 D85 0.15727 -0.00148 0.00000 -0.06533 -0.06526 0.09201 D86 -2.97882 -0.00146 0.00000 -0.07013 -0.06996 -3.04878 Item Value Threshold Converged? Maximum Force 0.017881 0.000450 NO RMS Force 0.003243 0.000300 NO Maximum Displacement 0.451075 0.001800 NO RMS Displacement 0.079250 0.001200 NO Predicted change in Energy=-1.329532D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.449949 1.180297 1.503257 2 1 0 -3.691542 1.014395 0.415752 3 6 0 -2.615840 2.448835 1.626583 4 1 0 -2.502440 2.908785 0.604126 5 6 0 -4.775735 1.236118 2.237916 6 1 0 -5.335596 0.289720 2.317574 7 6 0 -3.233708 3.486496 2.496432 8 1 0 -2.603566 4.326454 2.828427 9 6 0 -4.634030 3.597237 2.523867 10 6 0 -5.416657 2.426867 2.393029 11 6 0 -3.935398 1.242292 4.224813 12 6 0 -3.058214 2.317557 4.331620 13 1 0 -5.134692 4.558581 2.700143 14 1 0 -6.512493 2.449319 2.469287 15 6 0 -3.703984 3.327120 5.231399 16 6 0 -5.133314 1.568720 5.065009 17 8 0 -4.916681 2.796951 5.708772 18 8 0 -3.424241 4.455351 5.602173 19 8 0 -6.198668 1.018824 5.291732 20 1 0 -1.579116 2.195880 1.971313 21 1 0 -2.857014 0.290446 1.839007 22 1 0 -1.976042 2.300150 4.186550 23 1 0 -3.675643 0.202172 4.010315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126302 0.000000 3 C 1.523199 2.163531 0.000000 4 H 2.166537 2.244585 1.126868 0.000000 5 C 1.516756 2.131881 2.551384 3.261128 0.000000 6 H 2.238729 2.616294 3.540667 4.221633 1.102479 7 C 2.520260 3.263452 1.488334 2.109342 2.740233 8 H 3.517207 4.239626 2.229357 2.639607 3.823245 9 C 2.878418 3.464608 2.489385 2.950093 2.382590 10 C 2.492703 2.980054 2.903877 3.453271 1.361148 11 C 2.765207 3.823656 3.154010 4.235557 2.157305 12 C 3.073508 4.175327 2.744112 3.814793 2.915988 13 H 3.960265 4.456723 3.456613 3.747515 3.373613 14 H 3.452942 3.772768 3.986735 4.446399 2.131131 15 C 4.309573 5.342219 3.866541 4.798997 3.805506 16 C 3.958619 4.899140 4.351442 5.349463 2.868962 17 O 4.738272 5.717913 4.698864 5.647874 3.808268 18 O 5.246690 6.229814 4.526028 5.312444 4.848528 19 O 4.683382 5.482780 5.321175 6.261606 3.376055 20 H 2.179564 2.877154 1.121437 1.797209 3.348222 21 H 1.120774 1.801719 2.182185 2.916565 2.175986 22 H 3.259836 4.337628 2.642892 3.671688 3.573181 23 H 2.700556 3.685219 3.442797 4.506027 2.328228 6 7 8 9 10 6 H 0.000000 7 C 3.830053 0.000000 8 H 4.901039 1.101285 0.000000 9 C 3.387392 1.404962 2.178829 0.000000 10 C 2.140014 2.428739 3.422205 1.413999 0.000000 11 C 2.550590 2.918239 3.638094 2.987821 2.636812 12 C 3.654446 2.182917 2.549894 2.718225 3.054888 13 H 4.290676 2.191941 2.544983 1.098143 2.172103 14 H 2.464137 3.439027 4.351130 2.202117 1.098716 15 C 4.514237 2.779677 2.825573 2.875531 3.435120 16 C 3.037295 3.726118 4.359704 3.289616 2.820670 17 O 4.238151 3.691476 3.998283 3.296054 3.373587 18 O 5.638648 3.258928 2.895477 3.417004 4.287550 19 O 3.181525 4.763832 5.471110 4.093578 3.316113 20 H 4.226640 2.163125 2.514655 3.406114 3.867547 21 H 2.524361 3.284637 4.163238 3.815978 3.379794 22 H 4.338376 2.417776 2.518769 3.392912 3.882088 23 H 2.372442 3.643340 4.422206 3.828120 3.255151 11 12 13 14 15 11 C 0.000000 12 C 1.391782 0.000000 13 H 3.841965 3.463476 0.000000 14 H 3.343682 3.926537 2.529944 0.000000 15 C 2.326644 1.498612 3.157638 4.035780 0.000000 16 C 1.499162 2.324792 3.812068 3.068447 2.272144 17 O 2.362628 2.362259 3.493239 3.627910 1.406982 18 O 3.533008 2.513651 3.370175 4.834920 1.220097 19 O 2.512099 3.531427 4.514228 3.179780 3.399311 20 H 3.397007 2.788114 4.330782 4.964919 4.052521 21 H 2.785857 3.219127 4.913893 4.291913 4.631098 22 H 2.227016 1.091990 4.157762 4.852900 2.265427 23 H 1.093313 2.226951 4.777413 3.933466 3.355167 16 17 18 19 20 16 C 0.000000 17 O 1.403535 0.000000 18 O 3.397369 2.233614 0.000000 19 O 1.220151 2.231400 4.427588 0.000000 20 H 4.753588 5.046704 4.657557 5.809552 0.000000 21 H 4.150014 5.049740 5.641773 4.859887 2.298087 22 H 3.357833 3.348332 2.957390 4.549043 2.252931 23 H 2.259344 3.340331 4.548269 2.945268 3.539466 21 22 23 21 H 0.000000 22 H 3.213407 0.000000 23 H 2.322181 2.705774 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.439867 -0.661455 -0.553358 2 1 0 -3.415551 -1.033399 -0.131156 3 6 0 -2.395729 0.854290 -0.409466 4 1 0 -3.328598 1.195060 0.122948 5 6 0 -1.338864 -1.387698 0.195582 6 1 0 -1.228831 -2.464851 -0.012007 7 6 0 -1.241935 1.343676 0.393278 8 1 0 -1.000245 2.417314 0.351858 9 6 0 -0.777297 0.553397 1.457933 10 6 0 -0.830150 -0.854689 1.340062 11 6 0 0.281098 -0.687807 -1.045322 12 6 0 0.269241 0.703924 -1.046233 13 1 0 -0.323541 0.998561 2.353394 14 1 0 -0.424001 -1.518209 2.115924 15 6 0 1.455695 1.156584 -0.250454 16 6 0 1.481328 -1.115410 -0.255330 17 8 0 2.196900 0.025832 0.138920 18 8 0 1.880684 2.236905 0.124947 19 8 0 1.938941 -2.190211 0.097034 20 1 0 -2.419856 1.337872 -1.420993 21 1 0 -2.428697 -0.950092 -1.636270 22 1 0 -0.196929 1.356960 -1.786957 23 1 0 -0.147077 -1.348300 -1.804102 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2641790 0.8642361 0.6523419 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 468.9809815170 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.007097 -0.018958 0.008217 Ang= -2.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.467477207894E-01 A.U. after 15 cycles NFock= 14 Conv=0.49D-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 -0.013527582 -0.000594102 0.007276813 2 1 -0.000416330 -0.000571244 0.000869549 3 6 -0.001359632 -0.000947005 0.000869886 4 1 0.000355944 0.000048078 -0.000361016 5 6 0.027431274 -0.025114398 -0.016096515 6 1 0.001600926 -0.001110117 -0.001949581 7 6 -0.024353428 -0.000295513 -0.000683832 8 1 -0.000254278 0.000271563 -0.002550398 9 6 0.008934279 -0.005013441 -0.008275885 10 6 -0.002947464 0.033950896 -0.005196325 11 6 -0.003962160 -0.009445437 0.009094015 12 6 0.001677991 0.009718634 0.007147902 13 1 0.001721313 0.000526725 0.005276121 14 1 -0.001290749 0.004138189 0.005310099 15 6 0.005014895 -0.002928030 -0.002964293 16 6 0.002500192 -0.005125590 -0.002938676 17 8 -0.002309054 0.003589395 -0.000821862 18 8 0.001460685 -0.000633489 0.001164536 19 8 0.000335474 -0.001281308 0.000808555 20 1 -0.000245925 0.000162367 0.001348200 21 1 -0.000720108 0.000444213 0.001328242 22 1 -0.000186196 0.000688500 -0.000024164 23 1 0.000539931 -0.000478886 0.001368632 ------------------------------------------------------------------- Cartesian Forces: Max 0.033950896 RMS 0.007970501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030741478 RMS 0.003855061 Search for a saddle point. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07870 -0.00941 0.00210 0.00626 0.00868 Eigenvalues --- 0.01102 0.01224 0.01463 0.01534 0.01852 Eigenvalues --- 0.02170 0.02415 0.02480 0.02621 0.03131 Eigenvalues --- 0.03193 0.03380 0.03506 0.03717 0.03895 Eigenvalues --- 0.04137 0.04270 0.04461 0.04620 0.05002 Eigenvalues --- 0.05204 0.06043 0.06309 0.06465 0.06884 Eigenvalues --- 0.08046 0.08872 0.09349 0.10936 0.12287 Eigenvalues --- 0.12581 0.13866 0.17782 0.18486 0.22424 Eigenvalues --- 0.22655 0.24519 0.25298 0.32192 0.36660 Eigenvalues --- 0.39240 0.40031 0.40190 0.40241 0.40615 Eigenvalues --- 0.41618 0.41888 0.42334 0.43066 0.44149 Eigenvalues --- 0.44321 0.49929 0.77534 0.87991 0.92793 Eigenvalues --- 0.94492 1.13247 1.24064 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 D29 1 0.57737 0.56348 0.24245 -0.14901 0.14137 R12 D69 D33 D64 D43 1 -0.11807 -0.10756 0.10463 0.10293 -0.10078 RFO step: Lambda0=5.628103866D-04 Lambda=-1.94485873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.08143825 RMS(Int)= 0.00394955 Iteration 2 RMS(Cart)= 0.00422601 RMS(Int)= 0.00103087 Iteration 3 RMS(Cart)= 0.00001258 RMS(Int)= 0.00103079 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00103079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12840 -0.00067 0.00000 -0.00109 -0.00109 2.12731 R2 2.87843 -0.00058 0.00000 -0.01207 -0.01244 2.86599 R3 2.86625 -0.01919 0.00000 -0.05987 -0.06015 2.80610 R4 2.11796 -0.00034 0.00000 0.00278 0.00278 2.12074 R5 2.12947 0.00038 0.00000 -0.00038 -0.00038 2.12910 R6 2.81254 0.00015 0.00000 0.01016 0.01015 2.82269 R7 2.11921 0.00015 0.00000 0.00120 0.00120 2.12041 R8 2.08338 0.00000 0.00000 -0.00064 -0.00064 2.08275 R9 2.57220 0.03074 0.00000 0.15169 0.15156 2.72376 R10 4.07672 0.00744 0.00000 0.00551 0.00645 4.08317 R11 2.08113 -0.00071 0.00000 0.00392 0.00392 2.08504 R12 2.65499 -0.01683 0.00000 -0.02854 -0.02863 2.62636 R13 4.12512 0.00546 0.00000 -0.09157 -0.09215 4.03297 R14 2.67207 -0.01085 0.00000 -0.11565 -0.11590 2.55617 R15 2.07519 0.00052 0.00000 0.00430 0.00430 2.07949 R16 2.07627 0.00174 0.00000 -0.00009 -0.00009 2.07618 R17 2.63009 0.00598 0.00000 0.03330 0.03410 2.66419 R18 2.83300 -0.00425 0.00000 -0.01769 -0.01723 2.81577 R19 2.06606 0.00032 0.00000 0.00275 0.00275 2.06881 R20 2.83197 -0.00618 0.00000 -0.01898 -0.01932 2.81265 R21 2.06356 -0.00019 0.00000 0.00396 0.00396 2.06752 R22 2.65881 0.00246 0.00000 -0.00003 -0.00044 2.65837 R23 2.30565 0.00010 0.00000 0.00591 0.00591 2.31156 R24 2.65230 0.00400 0.00000 0.02021 0.02029 2.67259 R25 2.30575 0.00043 0.00000 0.00472 0.00472 2.31047 A1 1.89474 -0.00074 0.00000 0.00834 0.00875 1.90349 A2 1.86043 0.00095 0.00000 0.02312 0.02362 1.88406 A3 1.86062 0.00011 0.00000 -0.00248 -0.00247 1.85815 A4 1.99192 -0.00099 0.00000 -0.01904 -0.01928 1.97264 A5 1.92544 0.00217 0.00000 0.00166 0.00121 1.92665 A6 1.92469 -0.00147 0.00000 -0.00947 -0.00990 1.91479 A7 1.89818 -0.00045 0.00000 0.00949 0.01002 1.90820 A8 1.98299 0.00196 0.00000 -0.00074 -0.00083 1.98216 A9 1.92120 -0.00045 0.00000 -0.00425 -0.00487 1.91632 A10 1.86241 -0.00098 0.00000 0.00986 0.00947 1.87187 A11 1.85246 0.00053 0.00000 -0.00169 -0.00163 1.85083 A12 1.94055 -0.00071 0.00000 -0.01167 -0.01132 1.92923 A13 2.03453 -0.00123 0.00000 -0.01661 -0.01725 2.01727 A14 2.09321 -0.00263 0.00000 -0.00785 -0.00686 2.08635 A15 1.67671 0.00186 0.00000 0.00677 0.00522 1.68194 A16 2.09857 0.00389 0.00000 0.00764 0.00619 2.10476 A17 1.70492 -0.00162 0.00000 0.04060 0.04162 1.74654 A18 1.64683 -0.00035 0.00000 0.00010 0.00031 1.64714 A19 2.06055 -0.00018 0.00000 -0.03517 -0.03710 2.02344 A20 2.07161 0.00252 0.00000 0.02925 0.02957 2.10118 A21 1.65552 -0.00407 0.00000 0.05222 0.05164 1.70717 A22 2.09936 -0.00270 0.00000 -0.01937 -0.02052 2.07884 A23 1.68000 -0.00091 0.00000 0.03260 0.03509 1.71509 A24 1.67692 0.00596 0.00000 -0.00980 -0.01185 1.66506 A25 2.07671 0.00151 0.00000 -0.02072 -0.02119 2.05552 A26 2.12533 -0.00299 0.00000 -0.01955 -0.02275 2.10258 A27 2.07957 0.00142 0.00000 0.03334 0.02906 2.10863 A28 2.06464 -0.00205 0.00000 0.01041 0.00954 2.07417 A29 2.08912 0.00578 0.00000 -0.00522 -0.00931 2.07981 A30 2.12786 -0.00384 0.00000 -0.01263 -0.01654 2.11132 A31 1.89483 -0.00428 0.00000 -0.02465 -0.02716 1.86767 A32 1.77781 0.00337 0.00000 -0.07047 -0.07006 1.70775 A33 1.47980 0.00087 0.00000 0.11488 0.11566 1.59546 A34 1.86751 -0.00048 0.00000 -0.00565 -0.00721 1.86030 A35 2.21468 0.00138 0.00000 -0.00959 -0.01048 2.20420 A36 2.10243 -0.00078 0.00000 -0.00027 0.00144 2.10388 A37 1.87395 -0.00012 0.00000 0.01009 0.00815 1.88210 A38 1.68040 -0.00067 0.00000 0.02333 0.02365 1.70405 A39 1.54732 0.00133 0.00000 0.00941 0.01060 1.55792 A40 1.87020 0.00156 0.00000 0.00466 0.00466 1.87486 A41 2.21690 -0.00126 0.00000 -0.01064 -0.01115 2.20576 A42 2.11477 -0.00065 0.00000 -0.01239 -0.01272 2.10205 A43 1.89787 -0.00066 0.00000 0.00504 0.00331 1.90118 A44 2.35548 -0.00038 0.00000 -0.00945 -0.00883 2.34665 A45 2.02969 0.00104 0.00000 0.00495 0.00557 2.03526 A46 1.90104 -0.00073 0.00000 0.00430 0.00388 1.90492 A47 2.35138 -0.00028 0.00000 -0.00714 -0.00702 2.34436 A48 2.03077 0.00101 0.00000 0.00285 0.00298 2.03375 A49 1.88300 0.00039 0.00000 0.00213 0.00037 1.88337 D1 0.04469 -0.00083 0.00000 0.02051 0.02042 0.06511 D2 2.11600 -0.00114 0.00000 0.03894 0.03881 2.15480 D3 -1.97798 -0.00096 0.00000 0.01947 0.01939 -1.95859 D4 -2.02735 -0.00089 0.00000 -0.00253 -0.00321 -2.03056 D5 0.04395 -0.00121 0.00000 0.01591 0.01518 0.05913 D6 2.23316 -0.00102 0.00000 -0.00356 -0.00424 2.22892 D7 2.07756 0.00008 0.00000 0.02329 0.02324 2.10080 D8 -2.13432 -0.00023 0.00000 0.04173 0.04163 -2.09269 D9 0.05489 -0.00005 0.00000 0.02226 0.02221 0.07710 D10 1.22149 -0.00056 0.00000 -0.08023 -0.07991 1.14158 D11 -1.56523 -0.00147 0.00000 -0.03130 -0.03165 -1.59688 D12 2.99724 -0.00167 0.00000 -0.03394 -0.03376 2.96347 D13 -2.97027 -0.00143 0.00000 -0.06536 -0.06458 -3.03485 D14 0.52620 -0.00235 0.00000 -0.01642 -0.01632 0.50988 D15 -1.19451 -0.00254 0.00000 -0.01907 -0.01843 -1.21295 D16 -0.79159 -0.00047 0.00000 -0.08524 -0.08488 -0.87648 D17 2.70488 -0.00139 0.00000 -0.03631 -0.03663 2.66825 D18 0.98416 -0.00158 0.00000 -0.03895 -0.03874 0.94542 D19 2.89701 -0.00036 0.00000 0.04858 0.04769 2.94470 D20 -0.58309 -0.00204 0.00000 -0.03525 -0.03575 -0.61883 D21 1.15618 0.00297 0.00000 -0.01157 -0.01243 1.14375 D22 -1.29445 -0.00041 0.00000 0.06661 0.06619 -1.22826 D23 1.50863 -0.00209 0.00000 -0.01722 -0.01724 1.49139 D24 -3.03529 0.00292 0.00000 0.00646 0.00607 -3.02921 D25 0.71816 -0.00071 0.00000 0.06422 0.06375 0.78191 D26 -2.76194 -0.00238 0.00000 -0.01961 -0.01969 -2.78163 D27 -1.02268 0.00263 0.00000 0.00407 0.00363 -1.01905 D28 -0.56364 -0.00041 0.00000 -0.02465 -0.02488 -0.58853 D29 2.63700 0.00169 0.00000 0.11540 0.11612 2.75311 D30 2.94592 -0.00025 0.00000 0.03118 0.03077 2.97669 D31 -0.13662 0.00184 0.00000 0.17123 0.17177 0.03515 D32 1.17414 0.00110 0.00000 -0.01806 -0.01982 1.15432 D33 -1.90841 0.00319 0.00000 0.12200 0.12118 -1.78723 D34 0.98779 0.00166 0.00000 0.11130 0.11088 1.09866 D35 2.95455 0.00107 0.00000 0.06408 0.06557 3.02012 D36 -1.23309 0.00049 0.00000 0.08447 0.08364 -1.14945 D37 3.04587 0.00047 0.00000 0.10345 0.10281 -3.13450 D38 -1.27055 -0.00012 0.00000 0.05623 0.05750 -1.21305 D39 0.82499 -0.00070 0.00000 0.07662 0.07557 0.90057 D40 -1.11975 0.00410 0.00000 0.11825 0.11701 -1.00274 D41 0.84701 0.00352 0.00000 0.07102 0.07170 0.91871 D42 2.94256 0.00294 0.00000 0.09142 0.08977 3.03233 D43 0.59823 -0.00134 0.00000 -0.00395 -0.00366 0.59457 D44 -2.60417 -0.00247 0.00000 -0.13663 -0.13520 -2.73937 D45 -2.88960 -0.00253 0.00000 -0.09254 -0.09256 -2.98216 D46 0.19119 -0.00365 0.00000 -0.22522 -0.22410 -0.03291 D47 -1.12853 -0.00053 0.00000 -0.06441 -0.06311 -1.19164 D48 1.95226 -0.00165 0.00000 -0.19709 -0.19465 1.75761 D49 -1.19716 0.00044 0.00000 0.10348 0.10429 -1.09288 D50 -3.12055 -0.00095 0.00000 0.08741 0.08811 -3.03243 D51 1.04707 -0.00043 0.00000 0.09789 0.09832 1.14539 D52 3.00973 0.00147 0.00000 0.12515 0.12499 3.13472 D53 1.08635 0.00007 0.00000 0.10908 0.10882 1.19517 D54 -1.02922 0.00060 0.00000 0.11956 0.11902 -0.91019 D55 0.88990 0.00326 0.00000 0.14062 0.14174 1.03164 D56 -1.03348 0.00186 0.00000 0.12455 0.12556 -0.90792 D57 3.13414 0.00238 0.00000 0.13503 0.13577 -3.01328 D58 -0.00607 0.00033 0.00000 0.02704 0.02647 0.02040 D59 3.07510 -0.00147 0.00000 -0.11601 -0.11689 2.95821 D60 -3.08847 0.00158 0.00000 0.15800 0.16032 -2.92815 D61 -0.00731 -0.00022 0.00000 0.01495 0.01697 0.00966 D62 0.11135 0.00289 0.00000 -0.10343 -0.10275 0.00860 D63 1.90037 0.00271 0.00000 -0.07168 -0.07114 1.82923 D64 -1.66597 0.00182 0.00000 -0.11940 -0.11830 -1.78427 D65 -1.79514 0.00115 0.00000 -0.00937 -0.00952 -1.80466 D66 -0.00612 0.00096 0.00000 0.02238 0.02209 0.01597 D67 2.71073 0.00007 0.00000 -0.02534 -0.02507 2.68565 D68 1.81478 0.00121 0.00000 0.02483 0.02416 1.83895 D69 -2.67938 0.00103 0.00000 0.05658 0.05577 -2.62361 D70 0.03747 0.00014 0.00000 0.00886 0.00861 0.04607 D71 -2.03977 0.00311 0.00000 0.09879 0.09901 -1.94076 D72 1.10081 0.00281 0.00000 0.12023 0.12054 1.22135 D73 -0.05262 -0.00037 0.00000 0.03933 0.03935 -0.01327 D74 3.08795 -0.00066 0.00000 0.06077 0.06088 -3.13435 D75 2.65682 0.00026 0.00000 0.00491 0.00436 2.66118 D76 -0.48579 -0.00003 0.00000 0.02634 0.02589 -0.45990 D77 1.98936 -0.00127 0.00000 -0.05622 -0.05762 1.93174 D78 -1.13244 -0.00114 0.00000 -0.09202 -0.09303 -1.22546 D79 0.06282 -0.00126 0.00000 -0.07676 -0.07654 -0.01372 D80 -3.05897 -0.00112 0.00000 -0.11255 -0.11196 3.11226 D81 -2.68407 -0.00020 0.00000 -0.03258 -0.03284 -2.71691 D82 0.47732 -0.00007 0.00000 -0.06838 -0.06825 0.40907 D83 -0.09566 0.00102 0.00000 0.10130 0.10093 0.00527 D84 3.03030 0.00090 0.00000 0.12936 0.12902 -3.12386 D85 0.09201 -0.00042 0.00000 -0.08748 -0.08729 0.00471 D86 -3.04878 -0.00018 0.00000 -0.10447 -0.10450 3.12990 Item Value Threshold Converged? Maximum Force 0.030741 0.000450 NO RMS Force 0.003855 0.000300 NO Maximum Displacement 0.334002 0.001800 NO RMS Displacement 0.081678 0.001200 NO Predicted change in Energy=-1.547361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.478845 1.148461 1.498003 2 1 0 -3.723052 0.954303 0.416375 3 6 0 -2.634341 2.404268 1.597417 4 1 0 -2.523431 2.861169 0.573540 5 6 0 -4.758202 1.248254 2.245194 6 1 0 -5.356907 0.323957 2.289296 7 6 0 -3.221524 3.449954 2.487872 8 1 0 -2.558373 4.293908 2.743550 9 6 0 -4.598350 3.629581 2.548370 10 6 0 -5.383119 2.535882 2.415447 11 6 0 -3.884054 1.226784 4.221075 12 6 0 -3.077712 2.378316 4.327854 13 1 0 -5.021779 4.590673 2.876889 14 1 0 -6.460811 2.584659 2.623466 15 6 0 -3.806272 3.354773 5.182861 16 6 0 -5.126157 1.503898 4.996068 17 8 0 -5.039641 2.796053 5.564413 18 8 0 -3.557093 4.474450 5.607720 19 8 0 -6.140354 0.866469 5.240941 20 1 0 -1.596901 2.139034 1.932701 21 1 0 -2.898807 0.257721 1.857961 22 1 0 -1.987175 2.416554 4.248548 23 1 0 -3.531663 0.199446 4.083537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125723 0.000000 3 C 1.516615 2.163920 0.000000 4 H 2.168137 2.258302 1.126670 0.000000 5 C 1.484927 2.121914 2.503351 3.223371 0.000000 6 H 2.198424 2.564108 3.495533 4.172511 1.102143 7 C 2.518516 3.281905 1.493704 2.121007 2.695877 8 H 3.506065 4.233814 2.211364 2.600559 3.789935 9 C 2.917622 3.531098 2.502605 2.965754 2.405864 10 C 2.528418 3.041957 2.870936 3.417053 1.441351 11 C 2.754169 3.817841 3.135575 4.222206 2.160718 12 C 3.111512 4.212356 2.766322 3.825604 2.904920 13 H 4.016317 4.578647 3.480988 3.812919 3.411785 14 H 3.495920 3.876163 3.965752 4.447654 2.197259 15 C 4.307343 5.337468 3.890024 4.809903 3.738112 16 C 3.882838 4.821239 4.309367 5.308025 2.787123 17 O 4.656859 5.623855 4.655751 5.589666 3.673160 18 O 5.287542 6.274475 4.606479 5.386474 4.812233 19 O 4.601384 5.396990 5.285094 6.232623 3.321236 20 H 2.170693 2.867638 1.122073 1.796456 3.299237 21 H 1.122245 1.800772 2.178415 2.927215 2.142069 22 H 3.376187 4.453874 2.729005 3.740446 3.613439 23 H 2.754706 3.748935 3.441979 4.519002 2.446202 6 7 8 9 10 6 H 0.000000 7 C 3.790930 0.000000 8 H 4.878386 1.103358 0.000000 9 C 3.401423 1.389811 2.154282 0.000000 10 C 2.215675 2.348035 3.343276 1.352667 0.000000 11 C 2.591556 2.895759 3.653459 3.013568 2.687234 12 C 3.683862 2.134156 2.539532 2.654160 2.999505 13 H 4.320006 2.166447 2.484797 1.100417 2.136742 14 H 2.537922 3.355608 4.262039 2.136882 1.098668 15 C 4.468001 2.759340 2.896457 2.764679 3.288710 16 C 2.961777 3.702136 4.410386 3.284560 2.791170 17 O 4.115618 3.632938 4.044443 3.160067 3.178310 18 O 5.610514 3.300856 3.038668 3.340306 4.157286 19 O 3.101664 4.772143 5.551115 4.154817 3.368050 20 H 4.190383 2.160122 2.495073 3.407268 3.837445 21 H 2.496536 3.269753 4.146200 3.838561 3.416521 22 H 4.424107 2.385689 2.473003 3.343691 3.860950 23 H 2.562482 3.634299 4.416727 3.906453 3.416042 11 12 13 14 15 11 C 0.000000 12 C 1.409828 0.000000 13 H 3.796973 3.283172 0.000000 14 H 3.322026 3.793794 2.481760 0.000000 15 C 2.336540 1.488390 2.884859 3.766982 0.000000 16 C 1.490043 2.325348 3.745664 2.928922 2.280949 17 O 2.366970 2.356427 3.231681 3.273161 1.406750 18 O 3.546411 2.502328 3.101007 4.572599 1.223223 19 O 2.502167 3.535418 4.550785 3.147387 3.412179 20 H 3.361536 2.826095 4.316459 4.932886 4.113743 21 H 2.737536 3.260261 4.931501 4.323022 4.633593 22 H 2.239299 1.094085 3.977067 4.762622 2.249957 23 H 1.094768 2.239025 4.791588 4.049809 3.352612 16 17 18 19 20 16 C 0.000000 17 O 1.414273 0.000000 18 O 3.414713 2.239830 0.000000 19 O 1.222650 2.244883 4.452560 0.000000 20 H 4.716277 5.047124 4.775174 5.762537 0.000000 21 H 4.044968 4.976353 5.681095 4.724697 2.289079 22 H 3.353347 3.345604 2.923512 4.542741 2.364843 23 H 2.253157 3.348038 4.538660 2.930831 3.483016 21 22 23 21 H 0.000000 22 H 3.347617 0.000000 23 H 2.314539 2.707072 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428356 -0.747743 -0.464533 2 1 0 -3.388488 -1.124802 -0.013727 3 6 0 -2.426160 0.768444 -0.428571 4 1 0 -3.352539 1.130306 0.100828 5 6 0 -1.300674 -1.348269 0.292244 6 1 0 -1.200087 -2.442559 0.207796 7 6 0 -1.251087 1.347150 0.289381 8 1 0 -1.104072 2.434779 0.176028 9 6 0 -0.722026 0.705833 1.403105 10 6 0 -0.751278 -0.646342 1.424919 11 6 0 0.259677 -0.719699 -1.063819 12 6 0 0.265929 0.690111 -1.060280 13 1 0 -0.137609 1.269098 2.146143 14 1 0 -0.200371 -1.211494 2.189234 15 6 0 1.443609 1.128514 -0.262673 16 6 0 1.427114 -1.152308 -0.245181 17 8 0 2.118638 -0.008573 0.217240 18 8 0 1.923145 2.214900 0.030725 19 8 0 1.891866 -2.237344 0.073527 20 1 0 -2.487742 1.173455 -1.473186 21 1 0 -2.409766 -1.113703 -1.525269 22 1 0 -0.156150 1.342875 -1.830196 23 1 0 -0.132855 -1.363963 -1.857141 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2661785 0.8794867 0.6618563 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 470.4809925317 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999645 0.025711 -0.006857 0.001622 Ang= 3.06 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) = -0.468028405154E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-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 -0.001918344 -0.000453392 -0.000819794 2 1 -0.000187269 -0.000399802 -0.000474383 3 6 0.002279183 0.004667830 0.000618033 4 1 -0.000298245 0.000049989 -0.000054641 5 6 -0.011496091 0.029603616 0.014266089 6 1 -0.001440760 0.002958219 0.002138131 7 6 0.023565141 -0.002006322 0.005152042 8 1 0.001121594 -0.000213868 0.000097715 9 6 0.007980926 0.028569523 0.002190841 10 6 -0.014895351 -0.066378309 -0.008128277 11 6 -0.010791631 -0.004750839 -0.010759371 12 6 0.008000763 0.011059333 -0.009699352 13 1 -0.000217997 0.002979462 -0.001198441 14 1 -0.002473266 -0.001618678 -0.001689666 15 6 0.002372961 0.001405338 0.003779940 16 6 -0.000728035 -0.002423958 0.004701286 17 8 -0.002025636 -0.003493967 -0.001729718 18 8 -0.001876242 -0.003969785 -0.001478611 19 8 0.003118481 0.004009251 -0.000464015 20 1 -0.000090647 0.000721336 0.001538421 21 1 0.000582478 -0.000295678 0.000122246 22 1 -0.000210075 -0.001781589 0.001998906 23 1 -0.000371935 0.001762292 -0.000107382 ------------------------------------------------------------------- Cartesian Forces: Max 0.066378309 RMS 0.010844058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040748239 RMS 0.004972370 Search for a saddle point. Step number 14 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07910 -0.00525 0.00258 0.00679 0.00850 Eigenvalues --- 0.01142 0.01194 0.01472 0.01599 0.01824 Eigenvalues --- 0.02154 0.02228 0.02446 0.02664 0.03070 Eigenvalues --- 0.03239 0.03377 0.03495 0.03704 0.03865 Eigenvalues --- 0.03916 0.04175 0.04430 0.04661 0.05004 Eigenvalues --- 0.05185 0.06086 0.06327 0.06530 0.06932 Eigenvalues --- 0.08053 0.08872 0.09336 0.10987 0.12302 Eigenvalues --- 0.12561 0.13852 0.17719 0.18528 0.22374 Eigenvalues --- 0.22624 0.24586 0.27789 0.32840 0.38066 Eigenvalues --- 0.39262 0.40034 0.40214 0.40471 0.40619 Eigenvalues --- 0.41618 0.41904 0.42751 0.43139 0.44306 Eigenvalues --- 0.44598 0.49952 0.77481 0.87829 0.92852 Eigenvalues --- 0.94541 1.12983 1.24033 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 D29 1 -0.58076 -0.56841 -0.23258 0.14148 -0.13818 R12 D64 D69 D33 D75 1 0.11848 -0.11008 0.10726 -0.10464 -0.09909 RFO step: Lambda0=2.777676762D-06 Lambda=-1.72791641D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.07625240 RMS(Int)= 0.00281585 Iteration 2 RMS(Cart)= 0.00369495 RMS(Int)= 0.00106693 Iteration 3 RMS(Cart)= 0.00000737 RMS(Int)= 0.00106691 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12731 0.00057 0.00000 -0.00013 -0.00013 2.12718 R2 2.86599 0.00672 0.00000 0.00051 0.00066 2.86664 R3 2.80610 0.00531 0.00000 -0.01663 -0.01735 2.78875 R4 2.12074 0.00057 0.00000 0.00342 0.00342 2.12416 R5 2.12910 0.00004 0.00000 -0.00075 -0.00075 2.12835 R6 2.82269 -0.00475 0.00000 0.00732 0.00829 2.83098 R7 2.12041 0.00021 0.00000 0.00272 0.00272 2.12313 R8 2.08275 -0.00161 0.00000 0.00674 0.00674 2.08949 R9 2.72376 -0.03370 0.00000 -0.09898 -0.09898 2.62478 R10 4.08317 -0.00769 0.00000 -0.08929 -0.08911 3.99405 R11 2.08504 0.00053 0.00000 0.00121 0.00121 2.08626 R12 2.62636 0.01441 0.00000 0.01419 0.01401 2.64038 R13 4.03297 -0.00528 0.00000 -0.01057 -0.01076 4.02221 R14 2.55617 0.04075 0.00000 0.12903 0.12879 2.68496 R15 2.07949 0.00233 0.00000 -0.00238 -0.00238 2.07711 R16 2.07618 0.00203 0.00000 0.00205 0.00205 2.07823 R17 2.66419 0.00942 0.00000 0.01943 0.01923 2.68342 R18 2.81577 -0.00074 0.00000 -0.00535 -0.00546 2.81031 R19 2.06881 -0.00176 0.00000 -0.00095 -0.00095 2.06786 R20 2.81265 -0.00009 0.00000 -0.00746 -0.00746 2.80519 R21 2.06752 -0.00042 0.00000 0.00052 0.00052 2.06804 R22 2.65837 0.00177 0.00000 0.00806 0.00824 2.66662 R23 2.31156 -0.00453 0.00000 -0.00344 -0.00344 2.30812 R24 2.67259 -0.00341 0.00000 -0.01136 -0.01123 2.66136 R25 2.31047 -0.00477 0.00000 -0.00205 -0.00205 2.30842 A1 1.90349 0.00015 0.00000 0.01899 0.02034 1.92384 A2 1.88406 -0.00246 0.00000 0.01400 0.01416 1.89822 A3 1.85815 0.00076 0.00000 -0.00398 -0.00413 1.85401 A4 1.97264 0.00538 0.00000 -0.01473 -0.01629 1.95635 A5 1.92665 -0.00335 0.00000 -0.01120 -0.01175 1.91490 A6 1.91479 -0.00070 0.00000 -0.00167 -0.00114 1.91365 A7 1.90820 -0.00023 0.00000 0.00426 0.00407 1.91227 A8 1.98216 -0.00087 0.00000 0.00552 0.00555 1.98770 A9 1.91632 0.00138 0.00000 -0.00318 -0.00332 1.91301 A10 1.87187 0.00125 0.00000 0.01334 0.01355 1.88542 A11 1.85083 0.00023 0.00000 0.00681 0.00694 1.85777 A12 1.92923 -0.00169 0.00000 -0.02584 -0.02617 1.90305 A13 2.01727 0.00226 0.00000 -0.02599 -0.02674 1.99053 A14 2.08635 0.00332 0.00000 0.06111 0.06388 2.15023 A15 1.68194 -0.00714 0.00000 -0.09343 -0.09688 1.58505 A16 2.10476 -0.00584 0.00000 -0.03862 -0.04006 2.06470 A17 1.74654 0.00059 0.00000 0.00042 0.00002 1.74656 A18 1.64714 0.00699 0.00000 0.09982 0.10142 1.74856 A19 2.02344 0.00115 0.00000 -0.02947 -0.02896 1.99449 A20 2.10118 -0.00373 0.00000 0.00169 0.00230 2.10348 A21 1.70717 -0.00211 0.00000 -0.05719 -0.05773 1.64944 A22 2.07884 0.00268 0.00000 0.02010 0.01863 2.09747 A23 1.71509 0.00143 0.00000 0.03524 0.03452 1.74961 A24 1.66506 0.00041 0.00000 0.04009 0.03998 1.70504 A25 2.05552 -0.00391 0.00000 -0.02077 -0.02201 2.03352 A26 2.10258 0.00115 0.00000 -0.04543 -0.04567 2.05691 A27 2.10863 0.00260 0.00000 0.04970 0.04693 2.15555 A28 2.07417 -0.00122 0.00000 -0.02625 -0.02692 2.04726 A29 2.07981 -0.00122 0.00000 0.05890 0.05665 2.13646 A30 2.11132 0.00246 0.00000 -0.04685 -0.04686 2.06446 A31 1.86767 0.00329 0.00000 0.00863 0.00754 1.87521 A32 1.70775 -0.00052 0.00000 -0.01131 -0.01092 1.69683 A33 1.59546 -0.00089 0.00000 0.02216 0.02276 1.61823 A34 1.86030 0.00073 0.00000 -0.00175 -0.00200 1.85830 A35 2.20420 -0.00196 0.00000 -0.00871 -0.00883 2.19538 A36 2.10388 0.00035 0.00000 -0.00082 -0.00065 2.10323 A37 1.88210 0.00010 0.00000 -0.01159 -0.01355 1.86855 A38 1.70405 0.00421 0.00000 0.06388 0.06516 1.76921 A39 1.55792 -0.00177 0.00000 -0.02878 -0.02848 1.52944 A40 1.87486 -0.00338 0.00000 -0.00142 -0.00171 1.87315 A41 2.20576 0.00105 0.00000 -0.00126 -0.00146 2.20429 A42 2.10205 0.00149 0.00000 -0.00489 -0.00447 2.09758 A43 1.90118 0.00065 0.00000 -0.00410 -0.00519 1.89600 A44 2.34665 0.00072 0.00000 0.00680 0.00714 2.35379 A45 2.03526 -0.00137 0.00000 -0.00308 -0.00272 2.03254 A46 1.90492 -0.00014 0.00000 0.00103 -0.00011 1.90481 A47 2.34436 0.00209 0.00000 0.00616 0.00670 2.35105 A48 2.03375 -0.00194 0.00000 -0.00738 -0.00684 2.02691 A49 1.88337 0.00216 0.00000 0.00624 0.00502 1.88839 D1 0.06511 0.00105 0.00000 0.03380 0.03385 0.09896 D2 2.15480 0.00191 0.00000 0.05736 0.05781 2.21261 D3 -1.95859 0.00013 0.00000 0.02497 0.02504 -1.93355 D4 -2.03056 0.00059 0.00000 0.01248 0.01252 -2.01804 D5 0.05913 0.00145 0.00000 0.03604 0.03648 0.09561 D6 2.22892 -0.00034 0.00000 0.00365 0.00371 2.23263 D7 2.10080 0.00013 0.00000 0.03374 0.03394 2.13474 D8 -2.09269 0.00099 0.00000 0.05730 0.05790 -2.03479 D9 0.07710 -0.00079 0.00000 0.02491 0.02513 0.10223 D10 1.14158 0.00034 0.00000 -0.05349 -0.05373 1.08784 D11 -1.59688 0.00241 0.00000 -0.03456 -0.03519 -1.63207 D12 2.96347 -0.00219 0.00000 -0.10805 -0.10566 2.85781 D13 -3.03485 0.00222 0.00000 -0.02930 -0.02882 -3.06366 D14 0.50988 0.00429 0.00000 -0.01037 -0.01027 0.49961 D15 -1.21295 -0.00031 0.00000 -0.08386 -0.08075 -1.29369 D16 -0.87648 0.00117 0.00000 -0.05561 -0.05607 -0.93255 D17 2.66825 0.00324 0.00000 -0.03668 -0.03753 2.63072 D18 0.94542 -0.00136 0.00000 -0.11018 -0.10800 0.83742 D19 2.94470 0.00018 0.00000 0.00178 0.00214 2.94685 D20 -0.61883 0.00115 0.00000 -0.01283 -0.01300 -0.63183 D21 1.14375 -0.00062 0.00000 -0.00050 -0.00107 1.14268 D22 -1.22826 0.00022 0.00000 0.01984 0.02047 -1.20779 D23 1.49139 0.00119 0.00000 0.00523 0.00532 1.49671 D24 -3.02921 -0.00059 0.00000 0.01755 0.01725 -3.01196 D25 0.78191 0.00032 0.00000 0.02197 0.02246 0.80437 D26 -2.78163 0.00129 0.00000 0.00736 0.00732 -2.77431 D27 -1.01905 -0.00049 0.00000 0.01969 0.01924 -0.99980 D28 -0.58853 0.00028 0.00000 -0.00006 -0.00080 -0.58932 D29 2.75311 -0.00008 0.00000 0.08392 0.08544 2.83856 D30 2.97669 0.00042 0.00000 0.01526 0.01398 2.99067 D31 0.03515 0.00006 0.00000 0.09925 0.10022 0.13537 D32 1.15432 -0.00333 0.00000 -0.03921 -0.03756 1.11676 D33 -1.78723 -0.00369 0.00000 0.04478 0.04868 -1.73855 D34 1.09866 -0.00159 0.00000 0.11884 0.11747 1.21613 D35 3.02012 -0.00015 0.00000 0.11493 0.11310 3.13322 D36 -1.14945 -0.00001 0.00000 0.11673 0.11511 -1.03434 D37 -3.13450 -0.00096 0.00000 0.06782 0.06781 -3.06669 D38 -1.21305 0.00048 0.00000 0.06391 0.06344 -1.14961 D39 0.90057 0.00062 0.00000 0.06571 0.06546 0.96602 D40 -1.00274 -0.00509 0.00000 0.05364 0.05498 -0.94776 D41 0.91871 -0.00365 0.00000 0.04973 0.05061 0.96932 D42 3.03233 -0.00351 0.00000 0.05153 0.05263 3.08495 D43 0.59457 0.00072 0.00000 -0.01273 -0.01305 0.58152 D44 -2.73937 0.00006 0.00000 -0.10241 -0.09991 -2.83927 D45 -2.98216 0.00129 0.00000 -0.03973 -0.04061 -3.02277 D46 -0.03291 0.00063 0.00000 -0.12940 -0.12747 -0.16037 D47 -1.19164 0.00380 0.00000 0.02952 0.02987 -1.16177 D48 1.75761 0.00314 0.00000 -0.06015 -0.05699 1.70062 D49 -1.09288 0.00058 0.00000 0.04813 0.04800 -1.04488 D50 -3.03243 0.00254 0.00000 0.02743 0.02761 -3.00482 D51 1.14539 0.00103 0.00000 0.03252 0.03287 1.17826 D52 3.13472 -0.00045 0.00000 0.08404 0.08461 -3.06386 D53 1.19517 0.00151 0.00000 0.06334 0.06422 1.25938 D54 -0.91019 0.00000 0.00000 0.06843 0.06947 -0.84072 D55 1.03164 -0.00358 0.00000 0.04747 0.04663 1.07827 D56 -0.90792 -0.00162 0.00000 0.02677 0.02624 -0.88168 D57 -3.01328 -0.00313 0.00000 0.03187 0.03150 -2.98178 D58 0.02040 -0.00053 0.00000 0.00431 0.00392 0.02432 D59 2.95821 -0.00062 0.00000 -0.06869 -0.06645 2.89176 D60 -2.92815 0.00030 0.00000 0.10534 0.10742 -2.82073 D61 0.00966 0.00022 0.00000 0.03234 0.03705 0.04671 D62 0.00860 -0.00302 0.00000 -0.07825 -0.07872 -0.07012 D63 1.82923 0.00037 0.00000 -0.01160 -0.01157 1.81766 D64 -1.78427 -0.00126 0.00000 -0.02953 -0.02924 -1.81351 D65 -1.80466 -0.00399 0.00000 -0.06827 -0.06864 -1.87330 D66 0.01597 -0.00059 0.00000 -0.00162 -0.00149 0.01448 D67 2.68565 -0.00223 0.00000 -0.01955 -0.01916 2.66649 D68 1.83895 -0.00245 0.00000 -0.04570 -0.04641 1.79254 D69 -2.62361 0.00094 0.00000 0.02095 0.02074 -2.60287 D70 0.04607 -0.00069 0.00000 0.00302 0.00307 0.04915 D71 -1.94076 -0.00229 0.00000 0.04777 0.04865 -1.89210 D72 1.22135 -0.00227 0.00000 0.06045 0.06120 1.28256 D73 -0.01327 0.00125 0.00000 0.05241 0.05223 0.03896 D74 -3.13435 0.00126 0.00000 0.06509 0.06478 -3.06957 D75 2.66118 -0.00099 0.00000 0.02870 0.02861 2.68979 D76 -0.45990 -0.00098 0.00000 0.04138 0.04116 -0.41874 D77 1.93174 0.00061 0.00000 -0.03782 -0.03839 1.89335 D78 -1.22546 0.00056 0.00000 -0.07003 -0.07072 -1.29619 D79 -0.01372 -0.00025 0.00000 -0.04981 -0.04940 -0.06311 D80 3.11226 -0.00029 0.00000 -0.08202 -0.08173 3.03053 D81 -2.71691 0.00130 0.00000 -0.03425 -0.03393 -2.75084 D82 0.40907 0.00126 0.00000 -0.06646 -0.06626 0.34281 D83 0.00527 0.00107 0.00000 0.08246 0.08234 0.08761 D84 -3.12386 0.00109 0.00000 0.10807 0.10783 -3.01603 D85 0.00471 -0.00141 0.00000 -0.08371 -0.08365 -0.07893 D86 3.12990 -0.00137 0.00000 -0.09369 -0.09342 3.03648 Item Value Threshold Converged? Maximum Force 0.040748 0.000450 NO RMS Force 0.004972 0.000300 NO Maximum Displacement 0.355115 0.001800 NO RMS Displacement 0.077071 0.001200 NO Predicted change in Energy=-1.092301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.502972 1.134468 1.573721 2 1 0 -3.693460 0.835908 0.505231 3 6 0 -2.645454 2.384791 1.624030 4 1 0 -2.489177 2.777215 0.579963 5 6 0 -4.799847 1.323274 2.252165 6 1 0 -5.419135 0.408674 2.303040 7 6 0 -3.230012 3.488406 2.451440 8 1 0 -2.534314 4.321436 2.653631 9 6 0 -4.610154 3.705278 2.471862 10 6 0 -5.434835 2.554727 2.349947 11 6 0 -3.857867 1.237377 4.142254 12 6 0 -3.082605 2.418419 4.285493 13 1 0 -4.972201 4.674803 2.842122 14 1 0 -6.501840 2.649606 2.598861 15 6 0 -3.816125 3.319288 5.209586 16 6 0 -5.078904 1.431650 4.968665 17 8 0 -5.048117 2.717276 5.542779 18 8 0 -3.571300 4.389739 5.744395 19 8 0 -6.037977 0.734237 5.261951 20 1 0 -1.627071 2.127715 2.022889 21 1 0 -2.950843 0.276726 2.045879 22 1 0 -1.995090 2.495002 4.190254 23 1 0 -3.465265 0.232552 3.958940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125653 0.000000 3 C 1.516963 2.179235 0.000000 4 H 2.171163 2.285728 1.126274 0.000000 5 C 1.475744 2.124476 2.482495 3.201468 0.000000 6 H 2.174939 2.528359 3.472664 4.142901 1.105712 7 C 2.527038 3.322386 1.498092 2.134725 2.681769 8 H 3.501610 4.255366 2.196138 2.585876 3.779258 9 C 2.939655 3.597395 2.514468 2.989837 2.399623 10 C 2.520269 3.064262 2.887296 3.443725 1.388973 11 C 2.594977 3.662805 3.021251 4.115134 2.113562 12 C 3.029678 4.143412 2.697335 3.769859 2.877966 13 H 4.037504 4.672617 3.484487 3.857928 3.407418 14 H 3.512800 3.944589 3.986493 4.493739 2.185436 15 C 4.253353 5.321012 3.885867 4.846446 3.701097 16 C 3.754667 4.711327 4.244613 5.270477 2.732945 17 O 4.543806 5.545406 4.608680 5.584022 3.582320 18 O 5.291123 6.331941 4.674871 5.517480 4.807099 19 O 4.493270 5.304100 5.240993 6.220027 3.307376 20 H 2.169631 2.870890 1.123513 1.801974 3.281190 21 H 1.124056 1.799378 2.171441 2.935045 2.134628 22 H 3.312251 4.383656 2.649646 3.654854 3.604968 23 H 2.550322 3.513434 3.279638 4.341145 2.425668 6 7 8 9 10 6 H 0.000000 7 C 3.781405 0.000000 8 H 4.873891 1.104000 0.000000 9 C 3.398610 1.397227 2.172971 0.000000 10 C 2.146623 2.396518 3.409766 1.420820 0.000000 11 C 2.550885 2.884473 3.671405 3.073545 2.726646 12 C 3.664501 2.128462 2.566139 2.697901 3.049246 13 H 4.323218 2.143686 2.470564 1.099158 2.225082 14 H 2.506299 3.380854 4.305725 2.170033 1.099754 15 C 4.414671 2.824801 3.029892 2.876561 3.373768 16 C 2.875377 3.739662 4.492793 3.409272 2.871527 17 O 3.995398 3.668314 4.152073 3.255532 3.220271 18 O 5.577302 3.431098 3.260802 3.501025 4.285126 19 O 3.040413 4.834158 5.652166 4.318606 3.486793 20 H 4.172929 2.145823 2.456286 3.404273 3.845565 21 H 2.485157 3.249200 4.111270 3.832720 3.384075 22 H 4.431526 2.352734 2.447005 3.355026 3.901556 23 H 2.567222 3.595620 4.391979 3.947404 3.443916 11 12 13 14 15 11 C 0.000000 12 C 1.420003 0.000000 13 H 3.840309 3.277980 0.000000 14 H 3.371505 3.819599 2.549586 0.000000 15 C 2.339934 1.484440 2.962907 3.804921 0.000000 16 C 1.487154 2.329302 3.879640 3.020618 2.283820 17 O 2.359717 2.352301 3.336349 3.283983 1.411113 18 O 3.547726 2.500664 3.235270 4.637942 1.221403 19 O 2.501949 3.538949 4.745472 3.312982 3.409084 20 H 3.203258 2.706006 4.283538 4.936343 4.045595 21 H 2.477969 3.101625 4.905402 4.306498 4.473805 22 H 2.248080 1.094360 3.928381 4.781968 2.243803 23 H 1.094264 2.243008 4.822005 4.112511 3.348904 16 17 18 19 20 16 C 0.000000 17 O 1.408329 0.000000 18 O 3.409534 2.240261 0.000000 19 O 1.221565 2.234083 4.436208 0.000000 20 H 4.590997 4.943760 4.769318 5.647070 0.000000 21 H 3.795414 4.752173 5.566045 4.481387 2.275755 22 H 3.353588 3.346595 2.913730 4.538035 2.228858 23 H 2.249713 3.344820 4.525627 2.927178 3.273972 21 22 23 21 H 0.000000 22 H 3.229946 0.000000 23 H 1.981510 2.708062 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323866 -0.791764 -0.532317 2 1 0 -3.310505 -1.226418 -0.208723 3 6 0 -2.390492 0.723714 -0.524362 4 1 0 -3.378305 1.055574 -0.097059 5 6 0 -1.264344 -1.305383 0.357306 6 1 0 -1.135207 -2.402802 0.317394 7 6 0 -1.299689 1.374724 0.269750 8 1 0 -1.222708 2.466512 0.125222 9 6 0 -0.833128 0.787713 1.448725 10 6 0 -0.832394 -0.632417 1.492991 11 6 0 0.223538 -0.707854 -1.019760 12 6 0 0.261652 0.711632 -1.015892 13 1 0 -0.258080 1.416673 2.142898 14 1 0 -0.260032 -1.128651 2.290245 15 6 0 1.465344 1.119395 -0.248807 16 6 0 1.400340 -1.163444 -0.232866 17 8 0 2.085354 -0.038782 0.266414 18 8 0 2.022397 2.182133 -0.020541 19 8 0 1.887991 -2.251729 0.031807 20 1 0 -2.355142 1.108192 -1.579449 21 1 0 -2.147829 -1.158100 -1.580321 22 1 0 -0.151510 1.372880 -1.783793 23 1 0 -0.188387 -1.334734 -1.816474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511082 0.8760175 0.6641074 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 470.2214533128 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.006985 0.008864 0.000901 Ang= 1.30 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) = -0.461356426110E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 0.007496657 0.002424173 -0.009507674 2 1 0.000455573 0.001317306 -0.000409987 3 6 0.003899613 0.005582892 -0.000920528 4 1 -0.000769466 0.000249323 0.000715414 5 6 -0.011685754 -0.014150628 0.003926989 6 1 -0.001084909 -0.000495979 0.002396559 7 6 0.004162188 -0.003675758 -0.005121919 8 1 -0.001450459 -0.000007059 0.002330357 9 6 -0.005905553 -0.025409871 0.004544310 10 6 0.015848825 0.034622921 0.010606489 11 6 -0.002615876 0.007696291 0.003353087 12 6 0.002406475 -0.001219555 -0.007395718 13 1 -0.006610814 -0.000702292 -0.005404500 14 1 -0.001152791 -0.002340458 -0.004631088 15 6 -0.002190685 -0.001204133 0.002759906 16 6 -0.000570457 -0.001888047 0.004088652 17 8 0.000589347 0.001991733 0.002956199 18 8 -0.001977453 -0.001245011 -0.002366566 19 8 0.000237995 0.001497107 -0.001525055 20 1 0.000329229 0.000043737 -0.000887314 21 1 0.001198860 -0.001393971 -0.003740360 22 1 0.000043614 -0.002262593 0.002473880 23 1 -0.000654158 0.000569872 0.001758866 ------------------------------------------------------------------- Cartesian Forces: Max 0.034622921 RMS 0.006839885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026127503 RMS 0.003251900 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07911 -0.00451 0.00259 0.00683 0.00891 Eigenvalues --- 0.01155 0.01238 0.01482 0.01596 0.01720 Eigenvalues --- 0.02169 0.02249 0.02466 0.02830 0.02946 Eigenvalues --- 0.03334 0.03452 0.03528 0.03743 0.03856 Eigenvalues --- 0.04158 0.04272 0.04443 0.04868 0.04984 Eigenvalues --- 0.05179 0.06139 0.06389 0.06577 0.07120 Eigenvalues --- 0.08083 0.08888 0.09323 0.11106 0.12448 Eigenvalues --- 0.12632 0.13881 0.17674 0.18536 0.22368 Eigenvalues --- 0.22788 0.24804 0.30483 0.34539 0.38428 Eigenvalues --- 0.39319 0.40057 0.40219 0.40608 0.40971 Eigenvalues --- 0.41617 0.41903 0.42370 0.43786 0.44332 Eigenvalues --- 0.45017 0.50063 0.77087 0.87630 0.92850 Eigenvalues --- 0.94525 1.12660 1.24010 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D29 D44 1 -0.57796 -0.57795 -0.22008 -0.12473 0.12214 D64 R12 D69 D67 D33 1 -0.11749 0.11592 0.10874 -0.10142 -0.09606 RFO step: Lambda0=4.688974783D-04 Lambda=-9.59585829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08116804 RMS(Int)= 0.00306010 Iteration 2 RMS(Cart)= 0.00383886 RMS(Int)= 0.00099561 Iteration 3 RMS(Cart)= 0.00000676 RMS(Int)= 0.00099559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12718 -0.00004 0.00000 0.00201 0.00201 2.12919 R2 2.86664 0.00144 0.00000 0.00562 0.00559 2.87223 R3 2.78875 0.01473 0.00000 0.01710 0.01656 2.80531 R4 2.12416 0.00008 0.00000 -0.00287 -0.00287 2.12129 R5 2.12835 -0.00068 0.00000 0.00013 0.00013 2.12848 R6 2.83098 -0.00187 0.00000 -0.01278 -0.01224 2.81874 R7 2.12313 -0.00003 0.00000 -0.00270 -0.00270 2.12043 R8 2.08949 0.00113 0.00000 -0.00512 -0.00512 2.08438 R9 2.62478 0.00587 0.00000 0.00229 0.00205 2.62682 R10 3.99405 0.00299 0.00000 0.06255 0.06222 4.05627 R11 2.08626 -0.00049 0.00000 -0.00127 -0.00127 2.08499 R12 2.64038 0.00116 0.00000 0.00536 0.00548 2.64586 R13 4.02221 0.00105 0.00000 -0.00379 -0.00337 4.01884 R14 2.68496 -0.02613 0.00000 -0.02311 -0.02325 2.66171 R15 2.07711 -0.00026 0.00000 0.00025 0.00025 2.07736 R16 2.07823 -0.00013 0.00000 -0.00099 -0.00099 2.07725 R17 2.68342 -0.00235 0.00000 -0.01808 -0.01821 2.66521 R18 2.81031 0.00273 0.00000 0.00810 0.00800 2.81832 R19 2.06786 -0.00105 0.00000 -0.00051 -0.00051 2.06735 R20 2.80519 0.00289 0.00000 0.01076 0.01070 2.81589 R21 2.06804 -0.00033 0.00000 -0.00192 -0.00192 2.06612 R22 2.66662 -0.00177 0.00000 -0.00455 -0.00430 2.66232 R23 2.30812 -0.00252 0.00000 -0.00117 -0.00117 2.30694 R24 2.66136 -0.00002 0.00000 0.00232 0.00253 2.66389 R25 2.30842 -0.00141 0.00000 -0.00209 -0.00209 2.30633 A1 1.92384 0.00060 0.00000 -0.02650 -0.02500 1.89883 A2 1.89822 0.00120 0.00000 -0.02271 -0.02199 1.87623 A3 1.85401 -0.00115 0.00000 0.00389 0.00372 1.85773 A4 1.95635 -0.00236 0.00000 0.02969 0.02791 1.98426 A5 1.91490 -0.00033 0.00000 0.00907 0.00833 1.92324 A6 1.91365 0.00214 0.00000 0.00492 0.00490 1.91856 A7 1.91227 0.00128 0.00000 -0.00870 -0.00808 1.90419 A8 1.98770 -0.00137 0.00000 -0.01093 -0.01160 1.97610 A9 1.91301 -0.00034 0.00000 0.01051 0.01006 1.92307 A10 1.88542 -0.00118 0.00000 -0.00916 -0.00924 1.87618 A11 1.85777 -0.00025 0.00000 0.00017 0.00017 1.85794 A12 1.90305 0.00193 0.00000 0.01859 0.01887 1.92192 A13 1.99053 0.00254 0.00000 0.01744 0.01799 2.00852 A14 2.15023 -0.00581 0.00000 -0.04212 -0.04037 2.10986 A15 1.58505 0.00756 0.00000 0.06805 0.06495 1.65001 A16 2.06470 0.00265 0.00000 0.03375 0.03176 2.09646 A17 1.74656 -0.00007 0.00000 -0.02465 -0.02317 1.72338 A18 1.74856 -0.00582 0.00000 -0.06450 -0.06375 1.68481 A19 1.99449 -0.00124 0.00000 0.03330 0.03325 2.02774 A20 2.10348 -0.00059 0.00000 -0.01275 -0.01222 2.09126 A21 1.64944 0.00807 0.00000 0.00361 0.00295 1.65238 A22 2.09747 0.00129 0.00000 -0.00846 -0.00928 2.08819 A23 1.74961 -0.00068 0.00000 -0.03788 -0.03660 1.71301 A24 1.70504 -0.00582 0.00000 0.00651 0.00602 1.71106 A25 2.03352 0.00542 0.00000 0.02423 0.02348 2.05700 A26 2.05691 0.00463 0.00000 0.01362 0.01094 2.06785 A27 2.15555 -0.00929 0.00000 -0.00701 -0.01018 2.14537 A28 2.04726 0.00281 0.00000 0.00466 0.00379 2.05104 A29 2.13646 -0.00349 0.00000 -0.00327 -0.00592 2.13054 A30 2.06446 0.00126 0.00000 0.02700 0.02466 2.08913 A31 1.87521 -0.00145 0.00000 0.00866 0.00535 1.88056 A32 1.69683 0.00090 0.00000 0.03932 0.04064 1.73748 A33 1.61823 0.00087 0.00000 -0.05116 -0.04994 1.56828 A34 1.85830 0.00093 0.00000 0.00617 0.00564 1.86393 A35 2.19538 -0.00022 0.00000 0.00696 0.00702 2.20239 A36 2.10323 -0.00093 0.00000 -0.00747 -0.00684 2.09639 A37 1.86855 0.00084 0.00000 0.01030 0.00714 1.87569 A38 1.76921 0.00021 0.00000 -0.06626 -0.06464 1.70457 A39 1.52944 0.00027 0.00000 0.03851 0.03947 1.56891 A40 1.87315 -0.00236 0.00000 -0.00250 -0.00297 1.87017 A41 2.20429 0.00124 0.00000 0.00027 -0.00001 2.20429 A42 2.09758 0.00057 0.00000 0.00726 0.00804 2.10562 A43 1.89600 0.00296 0.00000 0.00706 0.00513 1.90113 A44 2.35379 -0.00063 0.00000 -0.00163 -0.00111 2.35268 A45 2.03254 -0.00232 0.00000 -0.00369 -0.00317 2.02937 A46 1.90481 0.00051 0.00000 0.00033 -0.00144 1.90337 A47 2.35105 -0.00003 0.00000 0.00086 0.00161 2.35267 A48 2.02691 -0.00045 0.00000 -0.00052 0.00023 2.02714 A49 1.88839 -0.00199 0.00000 -0.00059 -0.00267 1.88572 D1 0.09896 0.00042 0.00000 -0.06221 -0.06231 0.03665 D2 2.21261 -0.00110 0.00000 -0.08783 -0.08753 2.12508 D3 -1.93355 0.00018 0.00000 -0.06345 -0.06360 -1.99715 D4 -2.01804 0.00007 0.00000 -0.03488 -0.03532 -2.05336 D5 0.09561 -0.00145 0.00000 -0.06050 -0.06054 0.03507 D6 2.23263 -0.00016 0.00000 -0.03612 -0.03661 2.19603 D7 2.13474 -0.00083 0.00000 -0.06763 -0.06756 2.06718 D8 -2.03479 -0.00234 0.00000 -0.09325 -0.09278 -2.12757 D9 0.10223 -0.00106 0.00000 -0.06887 -0.06885 0.03338 D10 1.08784 -0.00017 0.00000 0.10862 0.10855 1.19639 D11 -1.63207 0.00061 0.00000 0.07573 0.07529 -1.55678 D12 2.85781 0.00349 0.00000 0.11450 0.11634 2.97416 D13 -3.06366 -0.00013 0.00000 0.07891 0.07966 -2.98401 D14 0.49961 0.00065 0.00000 0.04602 0.04640 0.54601 D15 -1.29369 0.00352 0.00000 0.08479 0.08745 -1.20624 D16 -0.93255 -0.00064 0.00000 0.11399 0.11372 -0.81883 D17 2.63072 0.00014 0.00000 0.08110 0.08047 2.71119 D18 0.83742 0.00301 0.00000 0.11987 0.12152 0.95894 D19 2.94685 0.00062 0.00000 0.00970 0.00884 2.95568 D20 -0.63183 -0.00029 0.00000 0.03653 0.03583 -0.59600 D21 1.14268 -0.00228 0.00000 0.04385 0.04221 1.18489 D22 -1.20779 0.00050 0.00000 -0.01526 -0.01530 -1.22310 D23 1.49671 -0.00042 0.00000 0.01158 0.01169 1.50840 D24 -3.01196 -0.00240 0.00000 0.01890 0.01807 -2.99390 D25 0.80437 0.00058 0.00000 -0.01024 -0.01026 0.79410 D26 -2.77431 -0.00034 0.00000 0.01660 0.01673 -2.75758 D27 -0.99980 -0.00232 0.00000 0.02392 0.02311 -0.97669 D28 -0.58932 -0.00146 0.00000 0.00398 0.00385 -0.58547 D29 2.83856 -0.00405 0.00000 -0.11386 -0.11268 2.72587 D30 2.99067 -0.00050 0.00000 -0.02552 -0.02679 2.96389 D31 0.13537 -0.00309 0.00000 -0.14336 -0.14332 -0.00795 D32 1.11676 0.00224 0.00000 0.03180 0.03057 1.14733 D33 -1.73855 -0.00035 0.00000 -0.08604 -0.08596 -1.82451 D34 1.21613 -0.00394 0.00000 -0.14598 -0.14634 1.06979 D35 3.13322 -0.00296 0.00000 -0.12225 -0.12274 3.01047 D36 -1.03434 -0.00363 0.00000 -0.13370 -0.13431 -1.16865 D37 -3.06669 0.00017 0.00000 -0.11684 -0.11761 3.09888 D38 -1.14961 0.00115 0.00000 -0.09312 -0.09401 -1.24363 D39 0.96602 0.00048 0.00000 -0.10456 -0.10558 0.86044 D40 -0.94776 0.00112 0.00000 -0.10927 -0.10878 -1.05654 D41 0.96932 0.00210 0.00000 -0.08555 -0.08518 0.88414 D42 3.08495 0.00143 0.00000 -0.09699 -0.09675 2.98821 D43 0.58152 0.00323 0.00000 0.02152 0.02170 0.60322 D44 -2.83927 0.00442 0.00000 0.13309 0.13371 -2.70556 D45 -3.02277 0.00160 0.00000 0.06011 0.06010 -2.96267 D46 -0.16037 0.00279 0.00000 0.17169 0.17212 0.01174 D47 -1.16177 -0.00258 0.00000 0.01625 0.01748 -1.14429 D48 1.70062 -0.00139 0.00000 0.12783 0.12949 1.83012 D49 -1.04488 -0.00234 0.00000 -0.10475 -0.10482 -1.14970 D50 -3.00482 -0.00012 0.00000 -0.07809 -0.07786 -3.08268 D51 1.17826 -0.00077 0.00000 -0.08893 -0.08843 1.08983 D52 -3.06386 -0.00287 0.00000 -0.13334 -0.13340 3.08593 D53 1.25938 -0.00065 0.00000 -0.10668 -0.10644 1.15294 D54 -0.84072 -0.00131 0.00000 -0.11752 -0.11700 -0.95773 D55 1.07827 -0.00229 0.00000 -0.11592 -0.11566 0.96262 D56 -0.88168 -0.00007 0.00000 -0.08926 -0.08870 -0.97037 D57 -2.98178 -0.00073 0.00000 -0.10010 -0.09926 -3.08104 D58 0.02432 0.00069 0.00000 -0.02622 -0.02662 -0.00230 D59 2.89176 0.00235 0.00000 0.08168 0.08197 2.97373 D60 -2.82073 -0.00320 0.00000 -0.14875 -0.14801 -2.96875 D61 0.04671 -0.00154 0.00000 -0.04085 -0.03943 0.00728 D62 -0.07012 0.00080 0.00000 0.11877 0.11886 0.04874 D63 1.81766 0.00039 0.00000 0.04722 0.04782 1.86548 D64 -1.81351 -0.00079 0.00000 0.05973 0.06073 -1.75278 D65 -1.87330 -0.00003 0.00000 0.06926 0.06895 -1.80435 D66 0.01448 -0.00043 0.00000 -0.00229 -0.00210 0.01238 D67 2.66649 -0.00161 0.00000 0.01022 0.01081 2.67730 D68 1.79254 0.00063 0.00000 0.06095 0.05998 1.85251 D69 -2.60287 0.00022 0.00000 -0.01061 -0.01106 -2.61393 D70 0.04915 -0.00095 0.00000 0.00191 0.00184 0.05099 D71 -1.89210 0.00110 0.00000 -0.08958 -0.08757 -1.97967 D72 1.28256 0.00019 0.00000 -0.11665 -0.11502 1.16754 D73 0.03896 0.00010 0.00000 -0.06447 -0.06488 -0.02592 D74 -3.06957 -0.00081 0.00000 -0.09155 -0.09232 3.12129 D75 2.68979 -0.00029 0.00000 -0.05176 -0.05185 2.63794 D76 -0.41874 -0.00120 0.00000 -0.07883 -0.07930 -0.49803 D77 1.89335 0.00070 0.00000 0.05046 0.04912 1.94247 D78 -1.29619 0.00085 0.00000 0.09905 0.09777 -1.19842 D79 -0.06311 0.00050 0.00000 0.06768 0.06808 0.00497 D80 3.03053 0.00064 0.00000 0.11626 0.11674 -3.13592 D81 -2.75084 0.00129 0.00000 0.05818 0.05850 -2.69234 D82 0.34281 0.00144 0.00000 0.10677 0.10716 0.44997 D83 0.08761 -0.00047 0.00000 -0.10840 -0.10888 -0.02127 D84 -3.01603 -0.00061 0.00000 -0.14686 -0.14740 3.11976 D85 -0.07893 0.00033 0.00000 0.10777 0.10799 0.02906 D86 3.03648 0.00106 0.00000 0.12923 0.12973 -3.11697 Item Value Threshold Converged? Maximum Force 0.026128 0.000450 NO RMS Force 0.003252 0.000300 NO Maximum Displacement 0.333325 0.001800 NO RMS Displacement 0.080743 0.001200 NO Predicted change in Energy=-7.264101D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.482545 1.165807 1.521811 2 1 0 -3.708507 0.983573 0.433129 3 6 0 -2.628220 2.417160 1.641833 4 1 0 -2.475134 2.858652 0.616992 5 6 0 -4.779807 1.258358 2.237567 6 1 0 -5.348570 0.315260 2.298366 7 6 0 -3.246498 3.471656 2.496634 8 1 0 -2.597204 4.321733 2.767053 9 6 0 -4.637424 3.631470 2.508389 10 6 0 -5.433675 2.477323 2.374799 11 6 0 -3.896622 1.233411 4.193779 12 6 0 -3.059317 2.363175 4.301901 13 1 0 -5.049919 4.613842 2.779010 14 1 0 -6.518800 2.542471 2.537805 15 6 0 -3.743951 3.333006 5.202520 16 6 0 -5.108583 1.514959 5.016044 17 8 0 -4.967877 2.778201 5.625623 18 8 0 -3.480354 4.447062 5.626436 19 8 0 -6.139818 0.910626 5.262731 20 1 0 -1.608817 2.154198 2.030089 21 1 0 -2.910094 0.269808 1.881771 22 1 0 -1.971375 2.375160 4.194020 23 1 0 -3.571454 0.201655 4.030797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126719 0.000000 3 C 1.519921 2.164060 0.000000 4 H 2.167787 2.251874 1.126343 0.000000 5 C 1.484507 2.116409 2.515363 3.240174 0.000000 6 H 2.192833 2.572072 3.499903 4.189570 1.103005 7 C 2.514546 3.265282 1.491615 2.122223 2.704967 8 H 3.506327 4.222026 2.212348 2.603511 3.798471 9 C 2.895958 3.490122 2.502472 2.974916 2.392756 10 C 2.500914 2.996261 2.900248 3.462407 1.390055 11 C 2.704708 3.773631 3.085861 4.177971 2.146486 12 C 3.056422 4.158383 2.695315 3.763684 2.905544 13 H 3.990759 4.525638 3.461678 3.792694 3.409604 14 H 3.485153 3.841559 3.994381 4.487842 2.182472 15 C 4.279334 5.316783 3.842151 4.781419 3.764055 16 C 3.869828 4.821379 4.283861 5.300210 2.809603 17 O 4.652666 5.636373 4.634105 5.595232 3.718093 18 O 5.254958 6.246459 4.552329 5.350518 4.831236 19 O 4.595727 5.407555 5.264207 6.229575 3.334991 20 H 2.178559 2.886060 1.122085 1.801001 3.301629 21 H 1.122536 1.801524 2.179024 2.913928 2.144679 22 H 3.299526 4.370176 2.635691 3.644539 3.600312 23 H 2.689332 3.684209 3.391947 4.462692 2.406743 6 7 8 9 10 6 H 0.000000 7 C 3.797480 0.000000 8 H 4.882776 1.103331 0.000000 9 C 3.398101 1.400126 2.169301 0.000000 10 C 2.165087 2.405678 3.406065 1.408516 0.000000 11 C 2.558074 2.883176 3.641671 3.023246 2.686734 12 C 3.667259 2.126677 2.530860 2.704751 3.060120 13 H 4.335668 2.153289 2.470077 1.099292 2.208024 14 H 2.527299 3.401917 4.312452 2.174019 1.099232 15 C 4.485053 2.754723 2.867770 2.854070 3.403435 16 C 2.980376 3.693704 4.386680 3.315108 2.829842 17 O 4.157120 3.637939 4.021692 3.248756 3.297780 18 O 5.624772 3.286604 2.995285 3.424357 4.274164 19 O 3.125379 4.751997 5.514905 4.152901 3.360555 20 H 4.176052 2.152988 2.493638 3.403463 3.853929 21 H 2.474223 3.277661 4.159293 3.831069 3.388903 22 H 4.386586 2.389427 2.493400 3.395215 3.912484 23 H 2.484424 3.626591 4.418287 3.900981 3.374739 11 12 13 14 15 11 C 0.000000 12 C 1.410368 0.000000 13 H 3.841742 3.368560 0.000000 14 H 3.366260 3.887442 2.550758 0.000000 15 C 2.334345 1.490104 3.036362 3.927523 0.000000 16 C 1.491388 2.330014 3.822412 3.030868 2.280853 17 O 2.363079 2.359468 3.388143 3.463459 1.408837 18 O 3.543069 2.504845 3.255639 4.732785 1.220782 19 O 2.505749 3.538727 4.590268 3.198714 3.407599 20 H 3.280770 2.703469 4.295569 4.951410 4.001586 21 H 2.692053 3.203355 4.924888 4.314874 4.594112 22 H 2.238341 1.093343 4.060959 4.842532 2.253124 23 H 1.093992 2.237846 4.818737 4.049110 3.347843 16 17 18 19 20 16 C 0.000000 17 O 1.409669 0.000000 18 O 3.408949 2.235580 0.000000 19 O 1.220458 2.234497 4.439753 0.000000 20 H 4.644665 4.959891 4.657637 5.703193 0.000000 21 H 4.025844 4.954083 5.638897 4.719391 2.294831 22 H 3.355257 3.345289 2.936258 4.545649 2.205191 23 H 2.249055 3.336474 4.536281 2.935438 3.415729 21 22 23 21 H 0.000000 22 H 3.264995 0.000000 23 H 2.249523 2.703890 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.404217 -0.690684 -0.526914 2 1 0 -3.389050 -1.049646 -0.113700 3 6 0 -2.367603 0.827157 -0.456355 4 1 0 -3.316343 1.196762 0.025241 5 6 0 -1.326270 -1.350172 0.252104 6 1 0 -1.233817 -2.437906 0.094289 7 6 0 -1.224085 1.351258 0.345268 8 1 0 -1.041826 2.437525 0.280880 9 6 0 -0.772101 0.638225 1.462250 10 6 0 -0.824963 -0.768356 1.410739 11 6 0 0.249253 -0.696383 -1.050850 12 6 0 0.262258 0.713845 -1.035761 13 1 0 -0.251599 1.187730 2.259474 14 1 0 -0.335871 -1.360868 2.196887 15 6 0 1.456726 1.133934 -0.250152 16 6 0 1.429201 -1.146741 -0.257666 17 8 0 2.143520 -0.015797 0.187172 18 8 0 1.937592 2.207511 0.076203 19 8 0 1.884634 -2.231914 0.065595 20 1 0 -2.345651 1.262380 -1.490364 21 1 0 -2.365783 -1.029917 -1.596274 22 1 0 -0.164601 1.373201 -1.796314 23 1 0 -0.150629 -1.330162 -1.847867 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2569375 0.8773707 0.6621604 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 470.0431422274 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999759 -0.021616 -0.002720 0.002739 Ang= -2.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.507389502404E-01 A.U. after 15 cycles NFock= 14 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 0.003057385 -0.000573577 -0.004455072 2 1 0.000092018 -0.000448537 -0.000126315 3 6 0.000504187 0.002366822 -0.000899865 4 1 0.000151145 0.000005867 0.000081013 5 6 -0.000633546 -0.007118376 0.005009677 6 1 -0.001441938 0.000215975 0.000789573 7 6 -0.000944379 -0.002569096 0.001115406 8 1 -0.000303905 -0.000036114 -0.000325480 9 6 -0.001530227 -0.011494413 -0.001850900 10 6 0.007908000 0.022449358 0.001825974 11 6 -0.004576177 -0.002471796 -0.000891006 12 6 0.000094857 0.005698236 -0.003003438 13 1 -0.004486322 -0.001719957 -0.000401693 14 1 -0.000356691 -0.001357902 -0.000288935 15 6 0.000153682 -0.001891193 0.001268688 16 6 0.002037206 -0.000413949 0.001569569 17 8 -0.000551874 0.000371804 -0.001362308 18 8 0.000173966 -0.000387597 0.000241158 19 8 -0.000049051 -0.000307133 0.000372492 20 1 0.000110014 -0.000158686 -0.000122502 21 1 0.000396966 0.000005696 -0.000036095 22 1 0.000033511 -0.000925311 0.001607375 23 1 0.000161171 0.000759877 -0.000117316 ------------------------------------------------------------------- Cartesian Forces: Max 0.022449358 RMS 0.003702165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014851703 RMS 0.001625921 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07964 -0.00006 0.00439 0.00933 0.00987 Eigenvalues --- 0.01161 0.01267 0.01492 0.01566 0.01973 Eigenvalues --- 0.02170 0.02434 0.02627 0.02907 0.03080 Eigenvalues --- 0.03394 0.03495 0.03644 0.03803 0.03950 Eigenvalues --- 0.04175 0.04363 0.04589 0.04776 0.05031 Eigenvalues --- 0.05275 0.06130 0.06379 0.06605 0.07150 Eigenvalues --- 0.08119 0.08935 0.09390 0.11214 0.12540 Eigenvalues --- 0.12728 0.13929 0.17799 0.18527 0.22447 Eigenvalues --- 0.22771 0.24818 0.31009 0.35647 0.38703 Eigenvalues --- 0.39368 0.40061 0.40221 0.40610 0.41305 Eigenvalues --- 0.41622 0.41915 0.42861 0.44120 0.44342 Eigenvalues --- 0.46024 0.50173 0.77451 0.87883 0.92858 Eigenvalues --- 0.94901 1.13077 1.24065 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 D29 1 -0.58310 -0.57951 -0.20601 0.12818 -0.12690 R12 D69 D64 D75 D67 1 0.11905 0.11548 -0.10545 -0.10233 -0.10112 RFO step: Lambda0=3.456393105D-04 Lambda=-3.45454634D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.860 Iteration 1 RMS(Cart)= 0.07282112 RMS(Int)= 0.00262984 Iteration 2 RMS(Cart)= 0.00343494 RMS(Int)= 0.00053850 Iteration 3 RMS(Cart)= 0.00000396 RMS(Int)= 0.00053849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12919 0.00018 0.00000 0.00079 0.00079 2.12998 R2 2.87223 0.00050 0.00000 0.01033 0.00982 2.88205 R3 2.80531 0.00479 0.00000 0.01648 0.01633 2.82165 R4 2.12129 0.00019 0.00000 0.00083 0.00083 2.12212 R5 2.12848 -0.00005 0.00000 -0.00229 -0.00229 2.12619 R6 2.81874 0.00027 0.00000 -0.00374 -0.00398 2.81477 R7 2.12043 0.00009 0.00000 0.00069 0.00069 2.12113 R8 2.08438 0.00060 0.00000 -0.00023 -0.00023 2.08414 R9 2.62682 0.00586 0.00000 0.02430 0.02435 2.65117 R10 4.05627 -0.00184 0.00000 -0.04460 -0.04413 4.01214 R11 2.08499 -0.00029 0.00000 0.00052 0.00052 2.08551 R12 2.64586 -0.00013 0.00000 -0.02831 -0.02868 2.61717 R13 4.01884 0.00006 0.00000 0.11123 0.11126 4.13010 R14 2.66171 -0.01485 0.00000 -0.01888 -0.01923 2.64248 R15 2.07736 0.00005 0.00000 0.00084 0.00084 2.07820 R16 2.07725 0.00023 0.00000 -0.00012 -0.00012 2.07713 R17 2.66521 0.00240 0.00000 -0.01746 -0.01608 2.64913 R18 2.81832 -0.00064 0.00000 -0.00144 -0.00112 2.81719 R19 2.06735 -0.00065 0.00000 0.00250 0.00250 2.06985 R20 2.81589 -0.00054 0.00000 -0.00402 -0.00404 2.81185 R21 2.06612 -0.00014 0.00000 0.00136 0.00136 2.06748 R22 2.66232 -0.00067 0.00000 0.00975 0.00923 2.67155 R23 2.30694 -0.00023 0.00000 -0.00159 -0.00159 2.30535 R24 2.66389 -0.00091 0.00000 -0.00396 -0.00427 2.65961 R25 2.30633 0.00027 0.00000 0.00017 0.00017 2.30650 A1 1.89883 0.00042 0.00000 -0.00226 -0.00202 1.89681 A2 1.87623 0.00082 0.00000 -0.00457 -0.00430 1.87193 A3 1.85773 -0.00043 0.00000 -0.00398 -0.00410 1.85363 A4 1.98426 -0.00204 0.00000 0.01524 0.01455 1.99881 A5 1.92324 0.00068 0.00000 -0.00593 -0.00580 1.91743 A6 1.91856 0.00064 0.00000 0.00026 0.00041 1.91897 A7 1.90419 0.00026 0.00000 0.01399 0.01462 1.91882 A8 1.97610 -0.00025 0.00000 -0.01927 -0.02012 1.95598 A9 1.92307 -0.00017 0.00000 -0.00292 -0.00322 1.91985 A10 1.87618 -0.00019 0.00000 0.00733 0.00758 1.88376 A11 1.85794 -0.00010 0.00000 0.00597 0.00585 1.86379 A12 1.92192 0.00045 0.00000 -0.00303 -0.00286 1.91906 A13 2.00852 0.00078 0.00000 0.01861 0.01857 2.02709 A14 2.10986 -0.00226 0.00000 -0.02273 -0.02274 2.08711 A15 1.65001 0.00236 0.00000 -0.00964 -0.00967 1.64033 A16 2.09646 0.00123 0.00000 0.00057 0.00049 2.09695 A17 1.72338 -0.00083 0.00000 -0.00983 -0.00975 1.71363 A18 1.68481 -0.00091 0.00000 0.02685 0.02735 1.71216 A19 2.02774 -0.00069 0.00000 -0.01544 -0.01592 2.01182 A20 2.09126 -0.00002 0.00000 0.02661 0.02709 2.11835 A21 1.65238 0.00179 0.00000 -0.05788 -0.05802 1.59437 A22 2.08819 0.00041 0.00000 -0.00046 -0.00075 2.08744 A23 1.71301 -0.00028 0.00000 0.00761 0.00721 1.72022 A24 1.71106 -0.00076 0.00000 0.02281 0.02294 1.73400 A25 2.05700 0.00214 0.00000 0.00779 0.00731 2.06431 A26 2.06785 0.00392 0.00000 0.11998 0.11996 2.18782 A27 2.14537 -0.00602 0.00000 -0.12962 -0.12910 2.01627 A28 2.05104 0.00165 0.00000 0.00189 0.00177 2.05282 A29 2.13054 -0.00223 0.00000 -0.07391 -0.07364 2.05690 A30 2.08913 0.00058 0.00000 0.06947 0.06925 2.15838 A31 1.88056 -0.00107 0.00000 0.01364 0.01304 1.89360 A32 1.73748 0.00143 0.00000 0.08430 0.08298 1.82046 A33 1.56828 0.00008 0.00000 -0.06974 -0.06923 1.49905 A34 1.86393 -0.00041 0.00000 0.00662 0.00556 1.86950 A35 2.20239 0.00069 0.00000 0.00067 -0.00006 2.20233 A36 2.09639 -0.00046 0.00000 -0.01598 -0.01441 2.08198 A37 1.87569 -0.00030 0.00000 -0.01414 -0.01467 1.86103 A38 1.70457 0.00125 0.00000 0.08114 0.08068 1.78525 A39 1.56891 0.00031 0.00000 -0.04872 -0.04934 1.51957 A40 1.87017 -0.00085 0.00000 0.00649 0.00665 1.87682 A41 2.20429 0.00043 0.00000 -0.01089 -0.01195 2.19234 A42 2.10562 -0.00014 0.00000 0.00115 0.00199 2.10761 A43 1.90113 0.00073 0.00000 -0.01118 -0.01105 1.89008 A44 2.35268 -0.00040 0.00000 0.00756 0.00747 2.36015 A45 2.02937 -0.00033 0.00000 0.00363 0.00353 2.03291 A46 1.90337 0.00058 0.00000 -0.00858 -0.00794 1.89543 A47 2.35267 -0.00029 0.00000 0.00526 0.00494 2.35760 A48 2.02714 -0.00029 0.00000 0.00328 0.00295 2.03009 A49 1.88572 -0.00004 0.00000 0.00737 0.00717 1.89289 D1 0.03665 -0.00015 0.00000 -0.07222 -0.07225 -0.03560 D2 2.12508 -0.00037 0.00000 -0.06568 -0.06571 2.05937 D3 -1.99715 -0.00008 0.00000 -0.08594 -0.08610 -2.08325 D4 -2.05336 -0.00018 0.00000 -0.07465 -0.07476 -2.12812 D5 0.03507 -0.00040 0.00000 -0.06811 -0.06822 -0.03315 D6 2.19603 -0.00011 0.00000 -0.08837 -0.08861 2.10742 D7 2.06718 -0.00005 0.00000 -0.08165 -0.08155 1.98563 D8 -2.12757 -0.00026 0.00000 -0.07511 -0.07501 -2.20259 D9 0.03338 0.00002 0.00000 -0.09536 -0.09540 -0.06202 D10 1.19639 -0.00040 0.00000 0.01989 0.01989 1.21628 D11 -1.55678 -0.00007 0.00000 0.02883 0.02918 -1.52760 D12 2.97416 -0.00003 0.00000 0.00746 0.00729 2.98144 D13 -2.98401 -0.00058 0.00000 0.02339 0.02345 -2.96056 D14 0.54601 -0.00024 0.00000 0.03233 0.03273 0.57874 D15 -1.20624 -0.00020 0.00000 0.01096 0.01084 -1.19540 D16 -0.81883 -0.00069 0.00000 0.02698 0.02689 -0.79194 D17 2.71119 -0.00035 0.00000 0.03592 0.03617 2.74736 D18 0.95894 -0.00031 0.00000 0.01455 0.01428 0.97322 D19 2.95568 0.00028 0.00000 0.02156 0.02129 2.97697 D20 -0.59600 -0.00039 0.00000 0.04853 0.04848 -0.54752 D21 1.18489 -0.00021 0.00000 0.04579 0.04457 1.22946 D22 -1.22310 0.00033 0.00000 0.03215 0.03218 -1.19092 D23 1.50840 -0.00034 0.00000 0.05912 0.05937 1.56777 D24 -2.99390 -0.00016 0.00000 0.05638 0.05547 -2.93843 D25 0.79410 0.00033 0.00000 0.04174 0.04186 0.83596 D26 -2.75758 -0.00033 0.00000 0.06871 0.06905 -2.68854 D27 -0.97669 -0.00015 0.00000 0.06597 0.06514 -0.91155 D28 -0.58547 -0.00093 0.00000 0.01342 0.01365 -0.57182 D29 2.72587 -0.00101 0.00000 0.02345 0.02274 2.74861 D30 2.96389 -0.00042 0.00000 0.01924 0.01965 2.98354 D31 -0.00795 -0.00050 0.00000 0.02927 0.02874 0.02079 D32 1.14733 0.00082 0.00000 0.01391 0.01384 1.16117 D33 -1.82451 0.00074 0.00000 0.02395 0.02293 -1.80158 D34 1.06979 0.00008 0.00000 -0.01319 -0.01384 1.05595 D35 3.01047 -0.00010 0.00000 0.03264 0.03383 3.04430 D36 -1.16865 -0.00042 0.00000 0.01097 0.01017 -1.15848 D37 3.09888 0.00125 0.00000 0.00224 0.00165 3.10053 D38 -1.24363 0.00106 0.00000 0.04807 0.04932 -1.19431 D39 0.86044 0.00074 0.00000 0.02640 0.02566 0.88610 D40 -1.05654 0.00210 0.00000 0.00735 0.00677 -1.04977 D41 0.88414 0.00191 0.00000 0.05318 0.05444 0.93858 D42 2.98821 0.00159 0.00000 0.03151 0.03078 3.01899 D43 0.60322 0.00119 0.00000 0.00161 0.00127 0.60449 D44 -2.70556 0.00079 0.00000 -0.02325 -0.02426 -2.72982 D45 -2.96267 0.00024 0.00000 0.02632 0.02647 -2.93620 D46 0.01174 -0.00016 0.00000 0.00146 0.00094 0.01268 D47 -1.14429 -0.00045 0.00000 0.04942 0.04925 -1.09505 D48 1.83012 -0.00085 0.00000 0.02456 0.02372 1.85384 D49 -1.14970 -0.00109 0.00000 -0.04451 -0.04488 -1.19457 D50 -3.08268 -0.00057 0.00000 -0.07925 -0.07989 3.12061 D51 1.08983 -0.00058 0.00000 -0.07919 -0.07859 1.01124 D52 3.08593 -0.00070 0.00000 -0.01820 -0.01854 3.06739 D53 1.15294 -0.00019 0.00000 -0.05294 -0.05355 1.09939 D54 -0.95773 -0.00019 0.00000 -0.05288 -0.05225 -1.00998 D55 0.96262 -0.00087 0.00000 -0.02548 -0.02586 0.93676 D56 -0.97037 -0.00035 0.00000 -0.06022 -0.06087 -1.03125 D57 -3.08104 -0.00036 0.00000 -0.06016 -0.05957 -3.14061 D58 -0.00230 0.00036 0.00000 -0.01828 -0.01850 -0.02080 D59 2.97373 0.00015 0.00000 -0.04242 -0.04306 2.93067 D60 -2.96875 -0.00028 0.00000 -0.01859 -0.01967 -2.98842 D61 0.00728 -0.00050 0.00000 -0.04273 -0.04423 -0.03695 D62 0.04874 0.00021 0.00000 0.01317 0.01307 0.06181 D63 1.86548 0.00115 0.00000 0.10112 0.10056 1.96604 D64 -1.75278 -0.00017 0.00000 0.09538 0.09507 -1.65772 D65 -1.80435 -0.00080 0.00000 -0.09010 -0.08968 -1.89403 D66 0.01238 0.00015 0.00000 -0.00215 -0.00218 0.01020 D67 2.67730 -0.00117 0.00000 -0.00790 -0.00768 2.66963 D68 1.85251 -0.00023 0.00000 -0.06844 -0.06830 1.78421 D69 -2.61393 0.00071 0.00000 0.01951 0.01919 -2.59474 D70 0.05099 -0.00061 0.00000 0.01376 0.01370 0.06468 D71 -1.97967 0.00089 0.00000 -0.03353 -0.03492 -2.01459 D72 1.16754 0.00067 0.00000 -0.02636 -0.02750 1.14004 D73 -0.02592 0.00017 0.00000 0.01646 0.01673 -0.00919 D74 3.12129 -0.00005 0.00000 0.02363 0.02415 -3.13774 D75 2.63794 0.00005 0.00000 0.00170 0.00162 2.63956 D76 -0.49803 -0.00017 0.00000 0.00888 0.00904 -0.48899 D77 1.94247 -0.00050 0.00000 0.00473 0.00583 1.94830 D78 -1.19842 -0.00048 0.00000 -0.00721 -0.00636 -1.20477 D79 0.00497 -0.00043 0.00000 -0.01274 -0.01291 -0.00794 D80 -3.13592 -0.00042 0.00000 -0.02468 -0.02510 3.12217 D81 -2.69234 0.00060 0.00000 -0.00331 -0.00307 -2.69540 D82 0.44997 0.00061 0.00000 -0.01526 -0.01526 0.43471 D83 -0.02127 0.00053 0.00000 0.02296 0.02338 0.00211 D84 3.11976 0.00052 0.00000 0.03241 0.03297 -3.13045 D85 0.02906 -0.00043 0.00000 -0.02445 -0.02488 0.00418 D86 -3.11697 -0.00026 0.00000 -0.03011 -0.03071 3.13551 Item Value Threshold Converged? Maximum Force 0.014852 0.000450 NO RMS Force 0.001626 0.000300 NO Maximum Displacement 0.321174 0.001800 NO RMS Displacement 0.072410 0.001200 NO Predicted change in Energy=-1.972138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.476153 1.177510 1.535714 2 1 0 -3.687197 0.994883 0.443679 3 6 0 -2.598788 2.418503 1.662771 4 1 0 -2.350597 2.819197 0.641124 5 6 0 -4.793870 1.276289 2.230958 6 1 0 -5.373278 0.341146 2.309329 7 6 0 -3.271758 3.503535 2.429881 8 1 0 -2.629860 4.361446 2.694269 9 6 0 -4.647229 3.662247 2.398703 10 6 0 -5.444353 2.516842 2.309306 11 6 0 -3.937007 1.264611 4.173468 12 6 0 -3.086840 2.373021 4.291169 13 1 0 -5.184682 4.598368 2.609052 14 1 0 -6.531802 2.517262 2.469374 15 6 0 -3.692799 3.299155 5.285721 16 6 0 -5.091782 1.498491 5.086846 17 8 0 -4.905205 2.731243 5.739766 18 8 0 -3.380259 4.373880 5.771041 19 8 0 -6.100939 0.877935 5.380524 20 1 0 -1.624391 2.151330 2.151715 21 1 0 -2.916437 0.275447 1.901874 22 1 0 -2.006944 2.369083 4.115710 23 1 0 -3.632392 0.237145 3.947102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127135 0.000000 3 C 1.525116 2.167375 0.000000 4 H 2.182270 2.270155 1.125130 0.000000 5 C 1.493150 2.120915 2.538872 3.298138 0.000000 6 H 2.212932 2.598248 3.525797 4.249734 1.102882 7 C 2.500341 3.226596 1.489510 2.125208 2.704999 8 H 3.492265 4.185315 2.199996 2.583007 3.796813 9 C 2.879251 3.443634 2.506911 3.012364 2.396339 10 C 2.503211 2.980691 2.919746 3.527828 1.402940 11 C 2.679126 3.747864 3.070162 4.172635 2.123133 12 C 3.028753 4.130723 2.673712 3.750194 2.891580 13 H 3.971573 4.462780 3.511994 3.882039 3.366288 14 H 3.464628 3.809575 4.016088 4.573416 2.148783 15 C 4.314032 5.362376 3.885637 4.858410 3.825693 16 C 3.914566 4.877037 4.334251 5.387282 2.879969 17 O 4.704288 5.705000 4.694598 5.703499 3.800134 18 O 5.306974 6.316061 4.616501 5.458323 4.911777 19 O 4.664956 5.496569 5.334801 6.347872 3.433203 20 H 2.181010 2.917178 1.122451 1.804246 3.289008 21 H 1.122975 1.799442 2.179624 2.894879 2.152843 22 H 3.199188 4.265617 2.523812 3.520432 3.537434 23 H 2.592969 3.584849 3.323376 4.386283 2.318189 6 7 8 9 10 6 H 0.000000 7 C 3.798898 0.000000 8 H 4.882349 1.103606 0.000000 9 C 3.400713 1.384948 2.155461 0.000000 10 C 2.176857 2.389198 3.387053 1.398338 0.000000 11 C 2.527978 2.914693 3.672472 3.066409 2.704676 12 C 3.644722 2.185555 2.590898 2.770982 3.083234 13 H 4.271924 2.211343 2.567198 1.099738 2.118968 14 H 2.470480 3.406197 4.321660 2.206264 1.099167 15 C 4.520259 2.893937 2.995651 3.062294 3.541046 16 C 3.022133 3.793700 4.470123 3.479308 2.979275 17 O 4.207084 3.770931 4.136400 3.477933 3.479182 18 O 5.676136 3.454363 3.166983 3.672097 4.437644 19 O 3.201542 4.858429 5.603499 4.330926 3.542528 20 H 4.166025 2.149338 2.487960 3.388425 3.840643 21 H 2.491266 3.290227 4.171978 3.835739 3.402971 22 H 4.325245 2.393482 2.525475 3.404627 3.885962 23 H 2.392446 3.619575 4.425440 3.893425 3.341047 11 12 13 14 15 11 C 0.000000 12 C 1.401859 0.000000 13 H 3.888190 3.490362 0.000000 14 H 3.347541 3.899680 2.482991 0.000000 15 C 2.331548 1.487967 3.328397 4.074691 0.000000 16 C 1.490794 2.327595 3.969551 3.156376 2.288908 17 O 2.354083 2.352277 3.655904 3.658834 1.413722 18 O 3.539741 2.505904 3.647535 4.927500 1.219939 19 O 2.507809 3.536491 4.728869 3.368654 3.416202 20 H 3.197179 2.600994 4.344286 4.931278 3.926552 21 H 2.679580 3.183957 4.932817 4.291696 4.603908 22 H 2.224486 1.094064 4.163861 4.817335 2.253013 23 H 1.095316 2.231137 4.818739 3.973561 3.342373 16 17 18 19 20 16 C 0.000000 17 O 1.407407 0.000000 18 O 3.415450 2.241583 0.000000 19 O 1.220546 2.234634 4.447048 0.000000 20 H 4.589554 4.896341 4.595903 5.664471 0.000000 21 H 4.046235 4.971473 5.655329 4.754477 2.291449 22 H 3.349219 3.341951 2.940294 4.536968 2.012720 23 H 2.240498 3.324789 4.528013 2.925583 3.304480 21 22 23 21 H 0.000000 22 H 3.179868 0.000000 23 H 2.167260 2.686200 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375361 -0.694547 -0.632915 2 1 0 -3.382319 -1.060631 -0.282984 3 6 0 -2.357128 0.828724 -0.560174 4 1 0 -3.358019 1.208337 -0.213724 5 6 0 -1.342278 -1.367634 0.209220 6 1 0 -1.211671 -2.450404 0.045213 7 6 0 -1.323146 1.331462 0.386810 8 1 0 -1.151287 2.421311 0.361561 9 6 0 -0.962612 0.607910 1.511340 10 6 0 -0.956219 -0.787869 1.427034 11 6 0 0.281757 -0.684458 -0.975463 12 6 0 0.284027 0.717325 -0.960958 13 1 0 -0.514023 1.029661 2.422559 14 1 0 -0.508100 -1.442226 2.188070 15 6 0 1.500098 1.156040 -0.224245 16 6 0 1.493922 -1.132845 -0.232448 17 8 0 2.201564 0.004270 0.199995 18 8 0 1.996130 2.232345 0.065188 19 8 0 1.981168 -2.214664 0.053893 20 1 0 -2.182848 1.259772 -1.581801 21 1 0 -2.274941 -1.026725 -1.700925 22 1 0 -0.177144 1.362967 -1.714247 23 1 0 -0.128905 -1.322310 -1.765538 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488122 0.8371523 0.6404489 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 467.0146069480 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999858 -0.005080 0.015264 -0.004927 Ang= -1.93 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) = -0.484662232670E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000572040 -0.002081217 -0.005557407 2 1 -0.000090750 0.000007454 0.000292956 3 6 -0.006647739 -0.002257380 0.000379647 4 1 -0.000482599 -0.000873748 -0.000085863 5 6 0.000053359 0.008390951 -0.000445379 6 1 -0.000104789 0.000799136 -0.000386184 7 6 0.008249632 0.007826121 0.001649627 8 1 -0.000323551 0.000215317 0.000786888 9 6 -0.016288548 -0.006237969 0.002136304 10 6 0.007901891 -0.016900241 -0.000534548 11 6 -0.004233068 -0.009214539 0.000455458 12 6 0.005178572 0.006921538 0.000097016 13 1 0.007405507 0.005255282 0.000701764 14 1 -0.000386252 0.005718791 -0.000806969 15 6 -0.003475967 -0.003685329 -0.002113507 16 6 0.000338804 0.002963844 0.000012620 17 8 -0.000055908 0.003413442 0.001542497 18 8 -0.000822139 -0.001151141 -0.000211594 19 8 0.000953833 0.000242071 -0.000422661 20 1 0.000911227 -0.000132935 -0.002362556 21 1 0.000096783 0.000340068 -0.000154759 22 1 -0.000211078 0.000813471 0.002994129 23 1 0.001460741 -0.000372986 0.002032518 ------------------------------------------------------------------- Cartesian Forces: Max 0.016900241 RMS 0.004374748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009425318 RMS 0.001935314 Search for a saddle point. Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08008 -0.00261 0.00475 0.00882 0.00988 Eigenvalues --- 0.01143 0.01301 0.01505 0.01577 0.02076 Eigenvalues --- 0.02170 0.02513 0.02859 0.03104 0.03332 Eigenvalues --- 0.03492 0.03576 0.03684 0.03870 0.04133 Eigenvalues --- 0.04329 0.04478 0.04794 0.05002 0.05251 Eigenvalues --- 0.05962 0.06371 0.06604 0.07153 0.07484 Eigenvalues --- 0.08140 0.09098 0.09354 0.11335 0.12478 Eigenvalues --- 0.12768 0.13996 0.17821 0.18536 0.22505 Eigenvalues --- 0.22772 0.24866 0.31225 0.35653 0.38708 Eigenvalues --- 0.39353 0.40060 0.40221 0.40610 0.41297 Eigenvalues --- 0.41634 0.41914 0.42791 0.44121 0.44398 Eigenvalues --- 0.46209 0.50145 0.77354 0.87836 0.92886 Eigenvalues --- 0.94932 1.13003 1.24076 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 D29 1 -0.58787 -0.57728 -0.20380 0.13054 -0.12420 R12 D69 D64 D33 D67 1 0.11918 0.11448 -0.10923 -0.10069 -0.10027 RFO step: Lambda0=1.687688364D-08 Lambda=-6.33187403D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.691 Iteration 1 RMS(Cart)= 0.05149649 RMS(Int)= 0.00222371 Iteration 2 RMS(Cart)= 0.00241570 RMS(Int)= 0.00045544 Iteration 3 RMS(Cart)= 0.00000603 RMS(Int)= 0.00045539 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12998 -0.00027 0.00000 0.00088 0.00088 2.13086 R2 2.88205 0.00039 0.00000 -0.00186 -0.00208 2.87997 R3 2.82165 0.00104 0.00000 0.00322 0.00303 2.82467 R4 2.12212 -0.00028 0.00000 -0.00096 -0.00096 2.12115 R5 2.12619 -0.00034 0.00000 -0.00195 -0.00195 2.12424 R6 2.81477 0.00306 0.00000 0.01217 0.01220 2.82696 R7 2.12113 -0.00021 0.00000 0.00170 0.00170 2.12283 R8 2.08414 -0.00065 0.00000 0.00041 0.00041 2.08455 R9 2.65117 -0.00712 0.00000 -0.01142 -0.01188 2.63929 R10 4.01214 0.00320 0.00000 -0.05936 -0.05966 3.95248 R11 2.08551 0.00017 0.00000 -0.00503 -0.00503 2.08049 R12 2.61717 0.00167 0.00000 0.02392 0.02457 2.64174 R13 4.13010 0.00020 0.00000 0.09181 0.09212 4.22222 R14 2.64248 -0.00076 0.00000 -0.01470 -0.01451 2.62797 R15 2.07820 0.00099 0.00000 0.00277 0.00277 2.08097 R16 2.07713 0.00027 0.00000 0.00329 0.00329 2.08041 R17 2.64913 0.00475 0.00000 0.00477 0.00489 2.65402 R18 2.81719 0.00060 0.00000 0.00310 0.00327 2.82046 R19 2.06985 0.00034 0.00000 0.00230 0.00230 2.07215 R20 2.81185 -0.00125 0.00000 -0.00766 -0.00775 2.80410 R21 2.06748 -0.00069 0.00000 -0.00077 -0.00077 2.06671 R22 2.67155 -0.00136 0.00000 -0.00026 -0.00044 2.67110 R23 2.30535 -0.00131 0.00000 -0.00008 -0.00008 2.30527 R24 2.65961 0.00128 0.00000 -0.00672 -0.00675 2.65286 R25 2.30650 -0.00101 0.00000 0.00083 0.00083 2.30732 A1 1.89681 0.00123 0.00000 0.00116 0.00139 1.89820 A2 1.87193 -0.00010 0.00000 -0.01030 -0.00969 1.86224 A3 1.85363 -0.00027 0.00000 -0.00430 -0.00449 1.84914 A4 1.99881 -0.00191 0.00000 -0.00134 -0.00286 1.99595 A5 1.91743 -0.00018 0.00000 0.00309 0.00367 1.92111 A6 1.91897 0.00134 0.00000 0.01093 0.01123 1.93020 A7 1.91882 -0.00114 0.00000 0.00000 0.00033 1.91915 A8 1.95598 0.00210 0.00000 0.01623 0.01491 1.97089 A9 1.91985 -0.00092 0.00000 -0.01077 -0.01042 1.90942 A10 1.88376 -0.00012 0.00000 0.00391 0.00405 1.88781 A11 1.86379 -0.00021 0.00000 -0.00197 -0.00218 1.86161 A12 1.91906 0.00019 0.00000 -0.00800 -0.00737 1.91169 A13 2.02709 -0.00009 0.00000 0.02884 0.02726 2.05435 A14 2.08711 0.00016 0.00000 -0.01894 -0.01844 2.06868 A15 1.64033 0.00445 0.00000 0.08038 0.07979 1.72012 A16 2.09695 -0.00048 0.00000 -0.02584 -0.02559 2.07136 A17 1.71363 -0.00021 0.00000 0.00971 0.00769 1.72132 A18 1.71216 -0.00301 0.00000 -0.04612 -0.04607 1.66609 A19 2.01182 0.00274 0.00000 0.03197 0.03190 2.04373 A20 2.11835 -0.00372 0.00000 -0.02613 -0.02640 2.09195 A21 1.59437 0.00405 0.00000 0.02588 0.02475 1.61911 A22 2.08744 0.00080 0.00000 0.00302 0.00302 2.09046 A23 1.72022 -0.00034 0.00000 0.01376 0.01307 1.73330 A24 1.73400 -0.00306 0.00000 -0.05905 -0.05862 1.67538 A25 2.06431 -0.00032 0.00000 0.01355 0.01343 2.07774 A26 2.18782 -0.00904 0.00000 -0.13809 -0.13790 2.04992 A27 2.01627 0.00943 0.00000 0.12270 0.12269 2.13896 A28 2.05282 0.00281 0.00000 0.01009 0.00883 2.06164 A29 2.05690 0.00437 0.00000 0.08729 0.08784 2.14474 A30 2.15838 -0.00708 0.00000 -0.09862 -0.09790 2.06048 A31 1.89360 -0.00065 0.00000 0.02975 0.02944 1.92304 A32 1.82046 -0.00037 0.00000 0.02659 0.02667 1.84713 A33 1.49905 0.00173 0.00000 -0.02071 -0.02052 1.47853 A34 1.86950 -0.00142 0.00000 -0.01259 -0.01314 1.85636 A35 2.20233 -0.00029 0.00000 -0.01052 -0.01035 2.19198 A36 2.08198 0.00140 0.00000 0.00625 0.00611 2.08809 A37 1.86103 -0.00019 0.00000 -0.02074 -0.02105 1.83997 A38 1.78525 -0.00077 0.00000 0.04572 0.04563 1.83088 A39 1.51957 0.00126 0.00000 -0.01691 -0.01706 1.50251 A40 1.87682 -0.00101 0.00000 0.00909 0.00943 1.88626 A41 2.19234 0.00021 0.00000 -0.01059 -0.01109 2.18125 A42 2.10761 0.00064 0.00000 -0.00090 -0.00080 2.10681 A43 1.89008 0.00246 0.00000 -0.00322 -0.00344 1.88664 A44 2.36015 -0.00057 0.00000 0.00371 0.00376 2.36392 A45 2.03291 -0.00189 0.00000 -0.00062 -0.00057 2.03234 A46 1.89543 0.00120 0.00000 0.00717 0.00732 1.90275 A47 2.35760 -0.00099 0.00000 -0.00788 -0.00803 2.34958 A48 2.03009 -0.00020 0.00000 0.00052 0.00037 2.03046 A49 1.89289 -0.00123 0.00000 -0.00034 -0.00054 1.89235 D1 -0.03560 -0.00050 0.00000 -0.12051 -0.12057 -0.15616 D2 2.05937 -0.00006 0.00000 -0.10497 -0.10528 1.95410 D3 -2.08325 0.00098 0.00000 -0.11168 -0.11196 -2.19521 D4 -2.12812 -0.00002 0.00000 -0.10731 -0.10736 -2.23548 D5 -0.03315 0.00042 0.00000 -0.09176 -0.09207 -0.12521 D6 2.10742 0.00146 0.00000 -0.09848 -0.09875 2.00867 D7 1.98563 -0.00023 0.00000 -0.12330 -0.12313 1.86249 D8 -2.20259 0.00021 0.00000 -0.10776 -0.10784 -2.31043 D9 -0.06202 0.00125 0.00000 -0.11447 -0.11453 -0.17655 D10 1.21628 -0.00063 0.00000 0.02933 0.02875 1.24503 D11 -1.52760 0.00058 0.00000 0.07686 0.07649 -1.45111 D12 2.98144 0.00141 0.00000 0.08642 0.08735 3.06880 D13 -2.96056 -0.00034 0.00000 0.02260 0.02187 -2.93870 D14 0.57874 0.00086 0.00000 0.07013 0.06961 0.64835 D15 -1.19540 0.00169 0.00000 0.07968 0.08047 -1.11493 D16 -0.79194 -0.00094 0.00000 0.03443 0.03366 -0.75828 D17 2.74736 0.00026 0.00000 0.08196 0.08140 2.82876 D18 0.97322 0.00109 0.00000 0.09152 0.09227 1.06549 D19 2.97697 0.00052 0.00000 0.04588 0.04597 3.02294 D20 -0.54752 0.00029 0.00000 0.07207 0.07187 -0.47566 D21 1.22946 -0.00136 0.00000 0.01461 0.01450 1.24396 D22 -1.19092 0.00033 0.00000 0.05863 0.05866 -1.13225 D23 1.56777 0.00009 0.00000 0.08482 0.08456 1.65233 D24 -2.93843 -0.00155 0.00000 0.02737 0.02719 -2.91124 D25 0.83596 0.00011 0.00000 0.05417 0.05437 0.89033 D26 -2.68854 -0.00013 0.00000 0.08036 0.08027 -2.60827 D27 -0.91155 -0.00177 0.00000 0.02291 0.02290 -0.88865 D28 -0.57182 -0.00168 0.00000 -0.00213 -0.00178 -0.57360 D29 2.74861 -0.00151 0.00000 0.01575 0.01646 2.76508 D30 2.98354 -0.00053 0.00000 0.03474 0.03428 3.01782 D31 0.02079 -0.00036 0.00000 0.05262 0.05253 0.07331 D32 1.16117 0.00178 0.00000 0.06015 0.05994 1.22111 D33 -1.80158 0.00195 0.00000 0.07803 0.07819 -1.72339 D34 1.05595 -0.00006 0.00000 -0.01879 -0.01982 1.03613 D35 3.04430 -0.00212 0.00000 -0.00766 -0.00811 3.03619 D36 -1.15848 -0.00027 0.00000 -0.00482 -0.00565 -1.16413 D37 3.10053 0.00069 0.00000 0.02801 0.02811 3.12863 D38 -1.19431 -0.00137 0.00000 0.03914 0.03981 -1.15450 D39 0.88610 0.00048 0.00000 0.04198 0.04228 0.92838 D40 -1.04977 -0.00065 0.00000 -0.00840 -0.00794 -1.05771 D41 0.93858 -0.00271 0.00000 0.00273 0.00377 0.94235 D42 3.01899 -0.00086 0.00000 0.00557 0.00623 3.02522 D43 0.60449 -0.00023 0.00000 -0.00177 -0.00170 0.60279 D44 -2.72982 0.00129 0.00000 0.00075 0.00151 -2.72830 D45 -2.93620 -0.00012 0.00000 0.03129 0.03081 -2.90539 D46 0.01268 0.00139 0.00000 0.03381 0.03402 0.04670 D47 -1.09505 -0.00221 0.00000 0.01123 0.01052 -1.08453 D48 1.85384 -0.00069 0.00000 0.01375 0.01373 1.86757 D49 -1.19457 0.00314 0.00000 0.04207 0.04234 -1.15224 D50 3.12061 0.00464 0.00000 0.02054 0.02097 3.14158 D51 1.01124 0.00375 0.00000 0.02201 0.02258 1.03383 D52 3.06739 -0.00034 0.00000 0.00360 0.00342 3.07081 D53 1.09939 0.00116 0.00000 -0.01793 -0.01795 1.08144 D54 -1.00998 0.00027 0.00000 -0.01646 -0.01634 -1.02631 D55 0.93676 -0.00022 0.00000 0.01303 0.01267 0.94943 D56 -1.03125 0.00128 0.00000 -0.00850 -0.00870 -1.03995 D57 -3.14061 0.00039 0.00000 -0.00703 -0.00709 3.13549 D58 -0.02080 -0.00016 0.00000 -0.03740 -0.03747 -0.05827 D59 2.93067 0.00101 0.00000 -0.03492 -0.03478 2.89589 D60 -2.98842 0.00040 0.00000 -0.01216 -0.01181 -3.00023 D61 -0.03695 0.00157 0.00000 -0.00968 -0.00912 -0.04607 D62 0.06181 -0.00011 0.00000 -0.01439 -0.01402 0.04779 D63 1.96604 -0.00149 0.00000 0.03215 0.03225 1.99830 D64 -1.65772 -0.00168 0.00000 0.02782 0.02789 -1.62982 D65 -1.89403 0.00131 0.00000 -0.05286 -0.05237 -1.94640 D66 0.01020 -0.00007 0.00000 -0.00633 -0.00609 0.00411 D67 2.66963 -0.00026 0.00000 -0.01066 -0.01046 2.65917 D68 1.78421 0.00152 0.00000 -0.02288 -0.02278 1.76143 D69 -2.59474 0.00014 0.00000 0.02366 0.02349 -2.57125 D70 0.06468 -0.00005 0.00000 0.01932 0.01913 0.08381 D71 -2.01459 0.00156 0.00000 -0.01816 -0.01789 -2.03248 D72 1.14004 0.00131 0.00000 0.00141 0.00161 1.14165 D73 -0.00919 0.00006 0.00000 0.02227 0.02212 0.01293 D74 -3.13774 -0.00019 0.00000 0.04184 0.04162 -3.09612 D75 2.63956 -0.00067 0.00000 -0.01081 -0.01085 2.62872 D76 -0.48899 -0.00092 0.00000 0.00875 0.00865 -0.48034 D77 1.94830 -0.00086 0.00000 -0.01165 -0.01131 1.93699 D78 -1.20477 -0.00072 0.00000 -0.02793 -0.02769 -1.23247 D79 -0.00794 0.00004 0.00000 -0.01157 -0.01170 -0.01964 D80 3.12217 0.00018 0.00000 -0.02785 -0.02808 3.09410 D81 -2.69540 0.00034 0.00000 -0.00408 -0.00397 -2.69938 D82 0.43471 0.00048 0.00000 -0.02036 -0.02035 0.41436 D83 0.00211 0.00000 0.00000 0.02560 0.02561 0.02772 D84 -3.13045 -0.00012 0.00000 0.03837 0.03841 -3.09205 D85 0.00418 -0.00002 0.00000 -0.02953 -0.02959 -0.02541 D86 3.13551 0.00016 0.00000 -0.04503 -0.04516 3.09034 Item Value Threshold Converged? Maximum Force 0.009425 0.000450 NO RMS Force 0.001935 0.000300 NO Maximum Displacement 0.290842 0.001800 NO RMS Displacement 0.051437 0.001200 NO Predicted change in Energy=-3.746862D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.476982 1.171915 1.480082 2 1 0 -3.757559 1.058615 0.393839 3 6 0 -2.590287 2.402146 1.631493 4 1 0 -2.301850 2.794299 0.618269 5 6 0 -4.756712 1.235794 2.249820 6 1 0 -5.347056 0.308452 2.341234 7 6 0 -3.253627 3.508936 2.388398 8 1 0 -2.636517 4.385789 2.638171 9 6 0 -4.647091 3.620488 2.379691 10 6 0 -5.416898 2.462828 2.345627 11 6 0 -3.955780 1.289391 4.181213 12 6 0 -3.119861 2.408364 4.328230 13 1 0 -5.078210 4.612959 2.584115 14 1 0 -6.490228 2.547772 2.575288 15 6 0 -3.737736 3.316715 5.325719 16 6 0 -5.114379 1.506934 5.096608 17 8 0 -4.957223 2.740350 5.748330 18 8 0 -3.428070 4.375571 5.846373 19 8 0 -6.101320 0.855526 5.400607 20 1 0 -1.635891 2.112901 2.148582 21 1 0 -2.900921 0.246538 1.747967 22 1 0 -2.038067 2.408196 4.167588 23 1 0 -3.622298 0.268089 3.961853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127602 0.000000 3 C 1.524015 2.167807 0.000000 4 H 2.180776 2.276413 1.124100 0.000000 5 C 1.494753 2.115269 2.536947 3.334253 0.000000 6 H 2.232560 2.623278 3.533703 4.292006 1.103098 7 C 2.517258 3.199419 1.495964 2.133059 2.728670 8 H 3.518030 4.166995 2.224944 2.593231 3.816872 9 C 2.859014 3.361260 2.504915 3.047187 2.390742 10 C 2.485739 2.921420 2.916059 3.577312 1.396652 11 C 2.745752 3.799572 3.099011 4.206518 2.091564 12 C 3.125426 4.208078 2.748251 3.818625 2.893785 13 H 3.952670 4.378902 3.461928 3.857492 3.408864 14 H 3.488855 3.800498 4.015158 4.629601 2.198248 15 C 4.411018 5.424284 3.974970 4.949219 3.850935 16 C 3.984039 4.915077 4.379437 5.442715 2.881952 17 O 4.782158 5.739164 4.760789 5.776801 3.813590 18 O 5.415745 6.390687 4.728795 5.576904 4.955672 19 O 4.728400 5.531924 5.378253 6.408242 3.446743 20 H 2.173008 2.948240 1.123351 1.802682 3.243315 21 H 1.122467 1.796374 2.180987 2.850647 2.162046 22 H 3.289612 4.361101 2.595527 3.579988 3.527518 23 H 2.645223 3.657041 3.324127 4.393730 2.270331 6 7 8 9 10 6 H 0.000000 7 C 3.824626 0.000000 8 H 4.905086 1.100946 0.000000 9 C 3.385411 1.397949 2.166774 0.000000 10 C 2.155512 2.403312 3.393211 1.390661 0.000000 11 C 2.506673 2.938296 3.702582 3.026120 2.623203 12 C 3.649408 2.234302 2.645776 2.756535 3.034808 13 H 4.319728 2.141559 2.452834 1.101204 2.189668 14 H 2.525110 3.381471 4.270052 2.141524 1.100907 15 C 4.532848 2.983147 3.094918 3.098110 3.525572 16 C 3.013733 3.847702 4.524546 3.473774 2.927994 17 O 4.204093 3.844750 4.215001 3.495504 3.444808 18 O 5.701751 3.569185 3.304424 3.751539 4.457493 19 O 3.198119 4.921722 5.665569 4.345771 3.519198 20 H 4.131089 2.150232 2.531199 3.375435 3.802275 21 H 2.517811 3.343321 4.242142 3.851198 3.405772 22 H 4.323644 2.419655 2.570628 3.387216 3.839143 23 H 2.367028 3.621432 4.436141 3.846038 3.263381 11 12 13 14 15 11 C 0.000000 12 C 1.404449 0.000000 13 H 3.854435 3.425976 0.000000 14 H 3.253604 3.801528 2.501772 0.000000 15 C 2.338265 1.483865 3.315646 3.966403 0.000000 16 C 1.492523 2.319716 3.995162 3.055055 2.285376 17 O 2.358819 2.345804 3.678798 3.529218 1.413487 18 O 3.546230 2.503928 3.663556 4.839179 1.219897 19 O 2.505694 3.528512 4.806005 3.316229 3.413150 20 H 3.192436 2.653363 4.276628 4.892421 3.995138 21 H 2.849729 3.373305 4.950289 4.343186 4.788168 22 H 2.220255 1.093656 4.075639 4.730394 2.248455 23 H 1.096534 2.228778 4.784948 3.917210 3.341793 16 17 18 19 20 16 C 0.000000 17 O 1.403836 0.000000 18 O 3.410991 2.240953 0.000000 19 O 1.220984 2.232136 4.442487 0.000000 20 H 4.599776 4.937928 4.690975 5.665397 0.000000 21 H 4.207302 5.142993 5.841552 4.894405 2.290001 22 H 3.337521 3.336247 2.936153 4.521188 2.079743 23 H 2.246934 3.329504 4.523334 2.925858 3.261456 21 22 23 21 H 0.000000 22 H 3.357357 0.000000 23 H 2.328549 2.670612 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.446763 -0.694432 -0.590016 2 1 0 -3.418757 -1.039361 -0.134234 3 6 0 -2.403001 0.828587 -0.556606 4 1 0 -3.403238 1.234407 -0.242856 5 6 0 -1.351567 -1.359714 0.179551 6 1 0 -1.210030 -2.444321 0.036650 7 6 0 -1.368027 1.361308 0.383046 8 1 0 -1.197405 2.448936 0.376874 9 6 0 -0.978414 0.603772 1.491469 10 6 0 -0.934010 -0.781742 1.380481 11 6 0 0.275934 -0.680212 -0.944798 12 6 0 0.316487 0.723639 -0.939034 13 1 0 -0.548004 1.143588 2.349371 14 1 0 -0.408544 -1.347496 2.165212 15 6 0 1.545144 1.145776 -0.222056 16 6 0 1.494637 -1.139032 -0.215502 17 8 0 2.217516 -0.016744 0.218859 18 8 0 2.080411 2.212173 0.031786 19 8 0 1.980842 -2.229187 0.041341 20 1 0 -2.207221 1.219076 -1.591548 21 1 0 -2.458788 -1.056248 -1.652501 22 1 0 -0.135541 1.367011 -1.699183 23 1 0 -0.145139 -1.303226 -1.742881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2646049 0.8191881 0.6258154 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 465.9032568422 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002490 -0.001891 0.003548 Ang= 0.54 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) = -0.481070182347E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.001821565 -0.002183726 -0.002681319 2 1 0.000153300 0.000098245 0.000166557 3 6 -0.003501183 0.001733584 0.007596639 4 1 -0.000979587 -0.000292662 -0.000214484 5 6 -0.003813251 0.005547422 -0.000912003 6 1 0.002329684 -0.001149351 -0.000819609 7 6 -0.006090957 -0.007101198 -0.002143875 8 1 0.000890680 -0.001167424 0.000117533 9 6 0.015781854 0.008767091 0.004494777 10 6 -0.002626497 0.002933064 -0.000495299 11 6 0.000159154 -0.007989376 0.001732652 12 6 0.009503864 0.004764217 -0.006217819 13 1 -0.004608502 -0.001825571 -0.000085255 14 1 -0.000907144 -0.004313679 -0.002195854 15 6 -0.002851113 -0.003338023 -0.003600543 16 6 -0.002011889 -0.000891353 -0.000682345 17 8 -0.000696331 0.003826869 0.003301492 18 8 -0.001079037 -0.000589731 -0.000674904 19 8 0.000314251 0.000579985 -0.000942488 20 1 0.000902430 0.000390768 -0.001626669 21 1 -0.000383014 0.000836962 0.001607311 22 1 -0.000374136 0.001810184 0.001276647 23 1 0.001708989 -0.000446296 0.002998857 ------------------------------------------------------------------- Cartesian Forces: Max 0.015781854 RMS 0.003725309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005470302 RMS 0.001542697 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08008 -0.00657 0.00602 0.00989 0.01081 Eigenvalues --- 0.01321 0.01489 0.01582 0.01845 0.02087 Eigenvalues --- 0.02371 0.02534 0.02909 0.03079 0.03358 Eigenvalues --- 0.03477 0.03652 0.03710 0.03864 0.04132 Eigenvalues --- 0.04322 0.04519 0.04887 0.05013 0.05306 Eigenvalues --- 0.06142 0.06352 0.06602 0.07155 0.08112 Eigenvalues --- 0.08850 0.09347 0.09930 0.11348 0.12595 Eigenvalues --- 0.12796 0.14029 0.17815 0.18546 0.22500 Eigenvalues --- 0.22770 0.24873 0.31201 0.35788 0.38711 Eigenvalues --- 0.39353 0.40065 0.40222 0.40610 0.41352 Eigenvalues --- 0.41634 0.41915 0.42696 0.44125 0.44395 Eigenvalues --- 0.46212 0.50176 0.77481 0.87777 0.92890 Eigenvalues --- 0.94787 1.12905 1.24065 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 D29 1 -0.58724 -0.57762 -0.20436 0.12978 -0.12533 R12 D69 D64 D33 D75 1 0.11793 0.11348 -0.11009 -0.10328 -0.10017 RFO step: Lambda0=6.384125383D-07 Lambda=-7.58580143D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.840 Iteration 1 RMS(Cart)= 0.08074444 RMS(Int)= 0.00321676 Iteration 2 RMS(Cart)= 0.00431329 RMS(Int)= 0.00115372 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00115371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13086 -0.00021 0.00000 0.00305 0.00305 2.13391 R2 2.87997 -0.00006 0.00000 -0.00240 -0.00275 2.87722 R3 2.82467 -0.00279 0.00000 -0.02760 -0.02716 2.79751 R4 2.12115 -0.00050 0.00000 -0.00032 -0.00032 2.12083 R5 2.12424 -0.00016 0.00000 -0.00080 -0.00080 2.12344 R6 2.82696 -0.00443 0.00000 -0.01954 -0.02015 2.80682 R7 2.12283 -0.00008 0.00000 0.00102 0.00102 2.12384 R8 2.08455 -0.00035 0.00000 -0.00006 -0.00006 2.08449 R9 2.63929 -0.00057 0.00000 -0.01042 -0.01117 2.62812 R10 3.95248 0.00240 0.00000 0.07160 0.07241 4.02490 R11 2.08049 -0.00040 0.00000 0.00096 0.00096 2.08145 R12 2.64174 -0.00538 0.00000 -0.01808 -0.01828 2.62346 R13 4.22222 -0.00453 0.00000 -0.07692 -0.07695 4.14527 R14 2.62797 0.00449 0.00000 0.04343 0.04241 2.67038 R15 2.08097 0.00014 0.00000 0.00026 0.00026 2.08123 R16 2.08041 0.00009 0.00000 0.00052 0.00052 2.08094 R17 2.65402 0.00316 0.00000 0.02171 0.02414 2.67816 R18 2.82046 0.00136 0.00000 -0.00106 0.00024 2.82070 R19 2.07215 0.00034 0.00000 -0.00551 -0.00551 2.06664 R20 2.80410 -0.00103 0.00000 0.00368 0.00301 2.80711 R21 2.06671 -0.00056 0.00000 -0.00465 -0.00465 2.06206 R22 2.67110 0.00061 0.00000 -0.01196 -0.01345 2.65765 R23 2.30527 -0.00107 0.00000 0.00166 0.00166 2.30693 R24 2.65286 0.00261 0.00000 -0.00282 -0.00311 2.64976 R25 2.30732 -0.00080 0.00000 0.00006 0.00006 2.30739 A1 1.89820 -0.00001 0.00000 -0.01541 -0.01473 1.88347 A2 1.86224 0.00039 0.00000 -0.00605 -0.00549 1.85675 A3 1.84914 0.00034 0.00000 0.00272 0.00247 1.85161 A4 1.99595 -0.00088 0.00000 0.00907 0.00729 2.00324 A5 1.92111 0.00047 0.00000 0.00155 0.00184 1.92294 A6 1.93020 -0.00021 0.00000 0.00687 0.00735 1.93755 A7 1.91915 -0.00120 0.00000 0.00541 0.00674 1.92589 A8 1.97089 0.00148 0.00000 -0.01799 -0.02040 1.95049 A9 1.90942 0.00007 0.00000 0.00391 0.00401 1.91343 A10 1.88781 -0.00043 0.00000 0.01618 0.01690 1.90472 A11 1.86161 -0.00003 0.00000 -0.00537 -0.00576 1.85585 A12 1.91169 0.00001 0.00000 -0.00141 -0.00067 1.91102 A13 2.05435 -0.00107 0.00000 -0.00164 -0.00141 2.05295 A14 2.06868 -0.00011 0.00000 -0.00617 -0.00648 2.06220 A15 1.72012 -0.00075 0.00000 0.01430 0.01383 1.73395 A16 2.07136 0.00103 0.00000 0.00178 0.00167 2.07303 A17 1.72132 0.00009 0.00000 -0.00775 -0.00760 1.71372 A18 1.66609 0.00101 0.00000 0.00704 0.00759 1.67369 A19 2.04373 0.00024 0.00000 -0.00046 -0.00010 2.04363 A20 2.09195 0.00108 0.00000 0.02818 0.02835 2.12030 A21 1.61911 -0.00132 0.00000 -0.00323 -0.00432 1.61479 A22 2.09046 -0.00117 0.00000 -0.01908 -0.01987 2.07059 A23 1.73330 -0.00067 0.00000 -0.01831 -0.01775 1.71555 A24 1.67538 0.00161 0.00000 -0.00104 -0.00096 1.67442 A25 2.07774 -0.00072 0.00000 -0.01456 -0.01484 2.06289 A26 2.04992 0.00547 0.00000 0.09852 0.09839 2.14831 A27 2.13896 -0.00457 0.00000 -0.08659 -0.08621 2.05275 A28 2.06164 -0.00052 0.00000 -0.01082 -0.01174 2.04990 A29 2.14474 -0.00418 0.00000 -0.06320 -0.06259 2.08216 A30 2.06048 0.00474 0.00000 0.07133 0.07157 2.13205 A31 1.92304 -0.00279 0.00000 -0.05714 -0.05921 1.86383 A32 1.84713 -0.00123 0.00000 -0.10884 -0.11122 1.73591 A33 1.47853 0.00322 0.00000 0.12947 0.13094 1.60946 A34 1.85636 0.00096 0.00000 0.00426 -0.00004 1.85632 A35 2.19198 -0.00083 0.00000 -0.01532 -0.01525 2.17673 A36 2.08809 0.00013 0.00000 0.02507 0.02874 2.11683 A37 1.83997 0.00173 0.00000 0.04627 0.04584 1.88581 A38 1.83088 -0.00193 0.00000 -0.06472 -0.06571 1.76517 A39 1.50251 0.00026 0.00000 0.00980 0.00951 1.51202 A40 1.88626 -0.00209 0.00000 -0.02308 -0.02055 1.86571 A41 2.18125 0.00097 0.00000 0.01973 0.01779 2.19904 A42 2.10681 0.00119 0.00000 0.00745 0.00695 2.11376 A43 1.88664 0.00305 0.00000 0.02248 0.02192 1.90856 A44 2.36392 -0.00088 0.00000 -0.00837 -0.00808 2.35584 A45 2.03234 -0.00217 0.00000 -0.01410 -0.01384 2.01850 A46 1.90275 -0.00039 0.00000 0.00578 0.00814 1.91089 A47 2.34958 -0.00010 0.00000 -0.00450 -0.00569 2.34389 A48 2.03046 0.00051 0.00000 -0.00105 -0.00227 2.02819 A49 1.89235 -0.00152 0.00000 -0.01000 -0.01042 1.88193 D1 -0.15616 -0.00010 0.00000 -0.13691 -0.13692 -0.29309 D2 1.95410 -0.00050 0.00000 -0.12454 -0.12445 1.82965 D3 -2.19521 0.00058 0.00000 -0.13582 -0.13622 -2.33143 D4 -2.23548 -0.00002 0.00000 -0.12413 -0.12418 -2.35966 D5 -0.12521 -0.00042 0.00000 -0.11176 -0.11171 -0.23693 D6 2.00867 0.00066 0.00000 -0.12304 -0.12349 1.88518 D7 1.86249 0.00056 0.00000 -0.14155 -0.14129 1.72120 D8 -2.31043 0.00016 0.00000 -0.12918 -0.12882 -2.43925 D9 -0.17655 0.00124 0.00000 -0.14047 -0.14059 -0.31715 D10 1.24503 0.00014 0.00000 0.08405 0.08419 1.32922 D11 -1.45111 0.00021 0.00000 0.09779 0.09811 -1.35300 D12 3.06880 -0.00050 0.00000 0.08284 0.08294 -3.13144 D13 -2.93870 -0.00014 0.00000 0.06600 0.06629 -2.87241 D14 0.64835 -0.00007 0.00000 0.07974 0.08021 0.72856 D15 -1.11493 -0.00078 0.00000 0.06479 0.06504 -1.04989 D16 -0.75828 -0.00037 0.00000 0.08072 0.08063 -0.67765 D17 2.82876 -0.00030 0.00000 0.09446 0.09455 2.92331 D18 1.06549 -0.00101 0.00000 0.07951 0.07938 1.14487 D19 3.02294 0.00001 0.00000 0.04891 0.04799 3.07093 D20 -0.47566 0.00020 0.00000 0.07078 0.07031 -0.40535 D21 1.24396 0.00144 0.00000 0.07148 0.07041 1.31437 D22 -1.13225 -0.00085 0.00000 0.05543 0.05490 -1.07735 D23 1.65233 -0.00066 0.00000 0.07730 0.07722 1.72955 D24 -2.91124 0.00058 0.00000 0.07799 0.07732 -2.83392 D25 0.89033 -0.00111 0.00000 0.05724 0.05710 0.94743 D26 -2.60827 -0.00092 0.00000 0.07911 0.07941 -2.52885 D27 -0.88865 0.00032 0.00000 0.07981 0.07952 -0.80914 D28 -0.57360 -0.00054 0.00000 0.00800 0.00839 -0.56522 D29 2.76508 -0.00129 0.00000 0.01574 0.01532 2.78040 D30 3.01782 0.00007 0.00000 0.02278 0.02330 3.04111 D31 0.07331 -0.00068 0.00000 0.03052 0.03023 0.10355 D32 1.22111 -0.00085 0.00000 0.02728 0.02731 1.24843 D33 -1.72339 -0.00160 0.00000 0.03503 0.03425 -1.68914 D34 1.03613 0.00030 0.00000 0.04796 0.04466 1.08079 D35 3.03619 -0.00058 0.00000 -0.03262 -0.02859 3.00759 D36 -1.16413 0.00037 0.00000 0.02306 0.02183 -1.14229 D37 3.12863 -0.00099 0.00000 0.04796 0.04477 -3.10978 D38 -1.15450 -0.00187 0.00000 -0.03261 -0.02848 -1.18298 D39 0.92838 -0.00092 0.00000 0.02306 0.02194 0.95032 D40 -1.05771 0.00032 0.00000 0.04988 0.04670 -1.01101 D41 0.94235 -0.00056 0.00000 -0.03069 -0.02655 0.91579 D42 3.02522 0.00040 0.00000 0.02498 0.02387 3.04909 D43 0.60279 -0.00130 0.00000 0.00552 0.00512 0.60791 D44 -2.72830 -0.00078 0.00000 -0.01892 -0.02008 -2.74838 D45 -2.90539 -0.00081 0.00000 0.03214 0.03202 -2.87337 D46 0.04670 -0.00028 0.00000 0.00769 0.00682 0.05353 D47 -1.08453 -0.00090 0.00000 0.00503 0.00585 -1.07868 D48 1.86757 -0.00037 0.00000 -0.01941 -0.01935 1.84821 D49 -1.15224 -0.00025 0.00000 0.04394 0.04481 -1.10743 D50 3.14158 0.00218 0.00000 0.07777 0.07821 -3.06340 D51 1.03383 0.00102 0.00000 0.07250 0.07309 1.10692 D52 3.07081 -0.00012 0.00000 0.04770 0.04816 3.11897 D53 1.08144 0.00231 0.00000 0.08153 0.08156 1.16300 D54 -1.02631 0.00116 0.00000 0.07626 0.07644 -0.94987 D55 0.94943 0.00083 0.00000 0.07186 0.07274 1.02217 D56 -1.03995 0.00326 0.00000 0.10569 0.10615 -0.93380 D57 3.13549 0.00210 0.00000 0.10043 0.10103 -3.04667 D58 -0.05827 0.00115 0.00000 -0.04061 -0.04033 -0.09861 D59 2.89589 0.00087 0.00000 -0.06293 -0.06316 2.83273 D60 -3.00023 -0.00057 0.00000 -0.03637 -0.03714 -3.03736 D61 -0.04607 -0.00085 0.00000 -0.05868 -0.05996 -0.10603 D62 0.04779 0.00031 0.00000 -0.07110 -0.06971 -0.02192 D63 1.99830 -0.00198 0.00000 -0.13310 -0.13285 1.86545 D64 -1.62982 -0.00163 0.00000 -0.12443 -0.12394 -1.75376 D65 -1.94640 0.00260 0.00000 0.08201 0.08289 -1.86351 D66 0.00411 0.00031 0.00000 0.02002 0.01975 0.02386 D67 2.65917 0.00067 0.00000 0.02868 0.02866 2.68783 D68 1.76143 0.00200 0.00000 0.04794 0.04859 1.81002 D69 -2.57125 -0.00029 0.00000 -0.01405 -0.01455 -2.58580 D70 0.08381 0.00006 0.00000 -0.00538 -0.00564 0.07817 D71 -2.03248 0.00278 0.00000 0.10768 0.10551 -1.92697 D72 1.14165 0.00204 0.00000 0.09834 0.09660 1.23825 D73 0.01293 -0.00054 0.00000 -0.00742 -0.00714 0.00579 D74 -3.09612 -0.00129 0.00000 -0.01676 -0.01606 -3.11218 D75 2.62872 -0.00038 0.00000 0.00904 0.00905 2.63777 D76 -0.48034 -0.00112 0.00000 -0.00030 0.00014 -0.48020 D77 1.93699 0.00017 0.00000 -0.01342 -0.01204 1.92494 D78 -1.23247 0.00048 0.00000 -0.01295 -0.01172 -1.24419 D79 -0.01964 -0.00002 0.00000 -0.02633 -0.02666 -0.04629 D80 3.09410 0.00029 0.00000 -0.02587 -0.02634 3.06776 D81 -2.69938 -0.00034 0.00000 -0.03916 -0.03918 -2.73855 D82 0.41436 -0.00003 0.00000 -0.03869 -0.03886 0.37550 D83 0.02772 -0.00032 0.00000 0.02148 0.02212 0.04984 D84 -3.09205 -0.00057 0.00000 0.02114 0.02190 -3.07015 D85 -0.02541 0.00058 0.00000 -0.00890 -0.00932 -0.03473 D86 3.09034 0.00116 0.00000 -0.00159 -0.00233 3.08801 Item Value Threshold Converged? Maximum Force 0.005470 0.000450 NO RMS Force 0.001543 0.000300 NO Maximum Displacement 0.296876 0.001800 NO RMS Displacement 0.081458 0.001200 NO Predicted change in Energy=-5.285260D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.532489 1.202529 1.453774 2 1 0 -3.870308 1.215715 0.376354 3 6 0 -2.577327 2.370239 1.659443 4 1 0 -2.210214 2.753771 0.669102 5 6 0 -4.761523 1.253848 2.277401 6 1 0 -5.355277 0.328678 2.368356 7 6 0 -3.220346 3.482822 2.404299 8 1 0 -2.586693 4.346076 2.662139 9 6 0 -4.599520 3.640291 2.424286 10 6 0 -5.404249 2.478713 2.421502 11 6 0 -3.879611 1.240154 4.216074 12 6 0 -3.086685 2.410757 4.313388 13 1 0 -5.091861 4.601889 2.638477 14 1 0 -6.464247 2.499337 2.719132 15 6 0 -3.804980 3.344832 5.217899 16 6 0 -5.098194 1.487955 5.041697 17 8 0 -5.029605 2.770840 5.603519 18 8 0 -3.561576 4.441465 5.695857 19 8 0 -6.082428 0.825152 5.329542 20 1 0 -1.668014 2.020132 2.219533 21 1 0 -2.991543 0.229877 1.598242 22 1 0 -2.003378 2.463372 4.193434 23 1 0 -3.484497 0.230122 4.075647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.129216 0.000000 3 C 1.522557 2.156627 0.000000 4 H 2.184141 2.281935 1.123674 0.000000 5 C 1.480378 2.099928 2.529607 3.368319 0.000000 6 H 2.218701 2.638189 3.519592 4.319717 1.103066 7 C 2.490114 3.110432 1.485303 2.136069 2.712868 8 H 3.498080 4.083092 2.215721 2.578637 3.799971 9 C 2.832513 3.256431 2.507445 3.094409 2.396441 10 C 2.463459 2.851450 2.929844 3.653549 1.390739 11 C 2.784279 3.839809 3.083731 4.202253 2.129885 12 C 3.136232 4.188368 2.702686 3.763865 2.879022 13 H 3.923113 4.251537 3.501664 3.949414 3.383619 14 H 3.446454 3.723549 4.030850 4.729075 2.155374 15 C 4.339626 5.289420 3.888390 4.856356 3.732790 16 C 3.925060 4.831899 4.309621 5.390946 2.794546 17 O 4.682024 5.575450 4.661533 5.683109 3.665542 18 O 5.337305 6.228796 4.642345 5.471998 4.825622 19 O 4.654695 5.438758 5.304965 6.358720 3.353228 20 H 2.175115 2.982364 1.123889 1.798901 3.187528 21 H 1.122295 1.799198 2.180933 2.800682 2.154670 22 H 3.381367 4.428564 2.599847 3.542320 3.569523 23 H 2.796802 3.847729 3.352775 4.426867 2.431564 6 7 8 9 10 6 H 0.000000 7 C 3.808916 0.000000 8 H 4.887827 1.101456 0.000000 9 C 3.397216 1.388278 2.146201 0.000000 10 C 2.151249 2.403739 3.388741 1.413103 0.000000 11 C 2.534253 2.957485 3.705820 3.080491 2.660645 12 C 3.642076 2.193584 2.592696 2.714614 2.992483 13 H 4.289835 2.193107 2.518307 1.101340 2.156975 14 H 2.462645 3.404299 4.295243 2.205882 1.101183 15 C 4.429503 2.877010 3.003102 2.919394 3.335814 16 C 2.925195 3.802851 4.487626 3.425210 2.817923 17 O 4.066510 3.743708 4.135324 3.323919 3.217286 18 O 5.586112 3.445257 3.187937 3.524540 4.239014 19 O 3.089314 4.879731 5.633126 4.308658 3.413340 20 H 4.059442 2.140873 2.539663 3.355676 3.769686 21 H 2.487986 3.359127 4.270700 3.859904 3.399437 22 H 4.372992 2.391924 2.495936 3.354844 3.834827 23 H 2.534635 3.666503 4.443550 3.949623 3.387891 11 12 13 14 15 11 C 0.000000 12 C 1.417221 0.000000 13 H 3.906357 3.409857 0.000000 14 H 3.241407 3.735964 2.512105 0.000000 15 C 2.332144 1.485458 3.144786 3.745717 0.000000 16 C 1.492649 2.329843 3.933458 2.878073 2.269678 17 O 2.364422 2.359881 3.485412 3.232894 1.406369 18 O 3.541087 2.502103 3.422731 4.588927 1.220776 19 O 2.502887 3.538530 4.742025 3.124568 3.398238 20 H 3.079887 2.559188 4.308563 4.845935 3.913011 21 H 2.943190 3.483864 4.960637 4.297269 4.844228 22 H 2.239872 1.091197 4.065696 4.698320 2.252171 23 H 1.093618 2.229337 4.874570 3.983513 3.332997 16 17 18 19 20 16 C 0.000000 17 O 1.402192 0.000000 18 O 3.392984 2.225898 0.000000 19 O 1.221016 2.229171 4.423416 0.000000 20 H 4.473696 4.828583 4.640395 5.530568 0.000000 21 H 4.228253 5.162600 5.903632 4.881652 2.311437 22 H 3.353934 3.352749 2.932254 4.540172 2.050663 23 H 2.262612 3.343202 4.512919 2.945430 3.154189 21 22 23 21 H 0.000000 22 H 3.563705 0.000000 23 H 2.525974 2.682348 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428037 -0.781908 -0.431449 2 1 0 -3.334884 -1.060562 0.181012 3 6 0 -2.399941 0.734663 -0.563357 4 1 0 -3.403994 1.167957 -0.304943 5 6 0 -1.258937 -1.365936 0.263989 6 1 0 -1.093416 -2.451791 0.162611 7 6 0 -1.366664 1.344362 0.312275 8 1 0 -1.223401 2.433762 0.235541 9 6 0 -0.894901 0.689183 1.441653 10 6 0 -0.778596 -0.718424 1.397195 11 6 0 0.287604 -0.700231 -1.040410 12 6 0 0.265106 0.716536 -1.012479 13 1 0 -0.426468 1.213592 2.289306 14 1 0 -0.161779 -1.278591 2.117163 15 6 0 1.451791 1.151894 -0.232205 16 6 0 1.478075 -1.117608 -0.242554 17 8 0 2.134419 0.020097 0.248345 18 8 0 1.952446 2.229472 0.047912 19 8 0 1.982545 -2.193828 0.036986 20 1 0 -2.199567 1.017039 -1.632581 21 1 0 -2.575242 -1.255374 -1.438280 22 1 0 -0.183207 1.365809 -1.766250 23 1 0 -0.086322 -1.312952 -1.865487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2680558 0.8566214 0.6498249 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 468.9692606593 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999794 0.013540 -0.009770 -0.011510 Ang= 2.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.480094211404E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 0.007795901 -0.005904904 -0.010407285 2 1 0.000230715 -0.001065863 -0.000245646 3 6 -0.001602061 -0.003570468 0.004371135 4 1 -0.001693562 -0.000191613 -0.000566091 5 6 -0.005983241 -0.001517859 0.002375252 6 1 0.002476690 -0.001648882 0.000696008 7 6 -0.002444170 0.007133110 0.001143592 8 1 0.002177311 0.000233658 -0.000935791 9 6 -0.016511848 -0.013184992 0.004756374 10 6 0.007126722 0.011579413 0.000017375 11 6 0.006664869 0.010167485 0.000755756 12 6 -0.003706293 -0.007199315 0.002310454 13 1 0.004198415 0.001253235 0.000078327 14 1 0.000323161 0.004404941 -0.002749147 15 6 0.003464106 0.004035235 -0.000692436 16 6 -0.000715763 -0.006964269 -0.000889416 17 8 -0.001639016 0.000465877 0.002013083 18 8 0.000795404 0.001323812 -0.000842120 19 8 -0.000859512 -0.000425884 -0.000648948 20 1 0.001427417 -0.000194412 -0.002190650 21 1 0.000128299 0.000750546 0.001921524 22 1 0.000740819 0.000295617 0.002334911 23 1 -0.002394364 0.000225533 -0.002606261 ------------------------------------------------------------------- Cartesian Forces: Max 0.016511848 RMS 0.004502918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012442630 RMS 0.001966456 Search for a saddle point. Step number 19 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07997 -0.00201 0.00606 0.00999 0.01095 Eigenvalues --- 0.01314 0.01484 0.01599 0.01868 0.02081 Eigenvalues --- 0.02447 0.02745 0.03039 0.03122 0.03373 Eigenvalues --- 0.03488 0.03604 0.03683 0.03851 0.04135 Eigenvalues --- 0.04304 0.04511 0.04982 0.05022 0.05313 Eigenvalues --- 0.06317 0.06383 0.06646 0.07157 0.08115 Eigenvalues --- 0.08902 0.09320 0.10448 0.11331 0.12664 Eigenvalues --- 0.12828 0.14030 0.17755 0.18551 0.22481 Eigenvalues --- 0.22768 0.25033 0.31342 0.35877 0.38727 Eigenvalues --- 0.39376 0.40065 0.40223 0.40610 0.41479 Eigenvalues --- 0.41631 0.41917 0.42640 0.44192 0.44368 Eigenvalues --- 0.46517 0.50100 0.77409 0.87744 0.92895 Eigenvalues --- 0.94921 1.12856 1.24032 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D44 D29 1 -0.59047 -0.57506 -0.20297 0.13023 -0.12188 D64 R12 D69 D75 D33 1 -0.11614 0.11541 0.11080 -0.10281 -0.10011 RFO step: Lambda0=4.379386315D-05 Lambda=-4.71010610D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06405096 RMS(Int)= 0.00386188 Iteration 2 RMS(Cart)= 0.00400974 RMS(Int)= 0.00077232 Iteration 3 RMS(Cart)= 0.00001717 RMS(Int)= 0.00077209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13391 0.00015 0.00000 -0.00383 -0.00383 2.13008 R2 2.87722 -0.00193 0.00000 -0.00121 -0.00139 2.87583 R3 2.79751 0.00683 0.00000 0.01591 0.01601 2.81352 R4 2.12083 -0.00034 0.00000 0.00044 0.00044 2.12127 R5 2.12344 -0.00012 0.00000 0.00290 0.00290 2.12634 R6 2.80682 0.00447 0.00000 0.01090 0.01069 2.81750 R7 2.12384 0.00012 0.00000 -0.00167 -0.00167 2.12217 R8 2.08449 0.00011 0.00000 -0.00076 -0.00076 2.08373 R9 2.62812 0.00769 0.00000 0.00865 0.00840 2.63652 R10 4.02490 0.00064 0.00000 0.03496 0.03514 4.06004 R11 2.08145 0.00122 0.00000 0.00134 0.00134 2.08279 R12 2.62346 0.00235 0.00000 0.01114 0.01115 2.63462 R13 4.14527 0.00153 0.00000 -0.03899 -0.03892 4.10636 R14 2.67038 -0.01244 0.00000 -0.02042 -0.02068 2.64970 R15 2.08123 -0.00077 0.00000 -0.00116 -0.00116 2.08007 R16 2.08094 -0.00097 0.00000 -0.00124 -0.00124 2.07970 R17 2.67816 -0.00448 0.00000 -0.01265 -0.01245 2.66571 R18 2.82070 -0.00014 0.00000 -0.00301 -0.00303 2.81767 R19 2.06664 -0.00074 0.00000 0.00012 0.00012 2.06676 R20 2.80711 0.00021 0.00000 0.00382 0.00372 2.81083 R21 2.06206 0.00049 0.00000 0.00316 0.00316 2.06523 R22 2.65765 0.00341 0.00000 0.00330 0.00345 2.66110 R23 2.30693 0.00102 0.00000 -0.00039 -0.00039 2.30654 R24 2.64976 0.00352 0.00000 0.00749 0.00769 2.65745 R25 2.30739 0.00077 0.00000 -0.00057 -0.00057 2.30682 A1 1.88347 0.00190 0.00000 0.01431 0.01595 1.89942 A2 1.85675 0.00078 0.00000 0.01071 0.01203 1.86878 A3 1.85161 -0.00048 0.00000 0.00203 0.00147 1.85308 A4 2.00324 -0.00491 0.00000 -0.00862 -0.01289 1.99034 A5 1.92294 0.00109 0.00000 -0.00496 -0.00426 1.91868 A6 1.93755 0.00193 0.00000 -0.01106 -0.00993 1.92762 A7 1.92589 -0.00213 0.00000 -0.01619 -0.01395 1.91194 A8 1.95049 0.00261 0.00000 0.02897 0.02461 1.97510 A9 1.91343 -0.00020 0.00000 0.00127 0.00145 1.91488 A10 1.90472 -0.00026 0.00000 -0.02105 -0.01974 1.88498 A11 1.85585 0.00019 0.00000 0.00198 0.00132 1.85717 A12 1.91102 -0.00034 0.00000 0.00365 0.00483 1.91585 A13 2.05295 -0.00259 0.00000 -0.01135 -0.01109 2.04186 A14 2.06220 0.00082 0.00000 0.02286 0.02166 2.08385 A15 1.73395 0.00108 0.00000 -0.04091 -0.04174 1.69221 A16 2.07303 0.00204 0.00000 0.00743 0.00739 2.08042 A17 1.71372 -0.00004 0.00000 -0.00052 -0.00041 1.71331 A18 1.67369 -0.00153 0.00000 0.00040 0.00111 1.67479 A19 2.04363 -0.00098 0.00000 -0.01062 -0.01001 2.03361 A20 2.12030 -0.00046 0.00000 -0.02179 -0.02300 2.09730 A21 1.61479 0.00052 0.00000 0.03429 0.03307 1.64786 A22 2.07059 0.00134 0.00000 0.01812 0.01769 2.08828 A23 1.71555 -0.00013 0.00000 -0.00039 0.00025 1.71580 A24 1.67442 -0.00015 0.00000 0.00785 0.00880 1.68322 A25 2.06289 0.00113 0.00000 0.00137 0.00044 2.06334 A26 2.14831 -0.00482 0.00000 -0.02890 -0.02864 2.11967 A27 2.05275 0.00387 0.00000 0.03068 0.03132 2.08407 A28 2.04990 0.00087 0.00000 0.01044 0.00916 2.05906 A29 2.08216 0.00399 0.00000 0.02509 0.02577 2.10792 A30 2.13205 -0.00485 0.00000 -0.03257 -0.03202 2.10003 A31 1.86383 0.00210 0.00000 0.00991 0.00906 1.87289 A32 1.73591 -0.00081 0.00000 0.02419 0.02438 1.76029 A33 1.60946 -0.00200 0.00000 -0.04534 -0.04488 1.56458 A34 1.85632 0.00112 0.00000 0.00633 0.00627 1.86259 A35 2.17673 0.00079 0.00000 0.01635 0.01614 2.19287 A36 2.11683 -0.00153 0.00000 -0.01417 -0.01404 2.10279 A37 1.88581 -0.00190 0.00000 -0.00267 -0.00343 1.88238 A38 1.76517 -0.00143 0.00000 -0.01277 -0.01233 1.75284 A39 1.51202 0.00187 0.00000 0.01744 0.01763 1.52965 A40 1.86571 0.00235 0.00000 0.00365 0.00377 1.86948 A41 2.19904 -0.00018 0.00000 0.00102 0.00084 2.19988 A42 2.11376 -0.00175 0.00000 -0.00718 -0.00707 2.10669 A43 1.90856 -0.00192 0.00000 -0.00607 -0.00632 1.90224 A44 2.35584 -0.00033 0.00000 -0.00074 -0.00062 2.35522 A45 2.01850 0.00225 0.00000 0.00694 0.00706 2.02556 A46 1.91089 -0.00105 0.00000 -0.00619 -0.00631 1.90458 A47 2.34389 0.00009 0.00000 0.00682 0.00687 2.35076 A48 2.02819 0.00096 0.00000 -0.00052 -0.00047 2.02772 A49 1.88193 -0.00047 0.00000 0.00343 0.00350 1.88544 D1 -0.29309 -0.00007 0.00000 0.20956 0.20953 -0.08356 D2 1.82965 -0.00011 0.00000 0.19118 0.19114 2.02079 D3 -2.33143 0.00106 0.00000 0.21590 0.21520 -2.11624 D4 -2.35966 0.00065 0.00000 0.19135 0.19122 -2.16844 D5 -0.23693 0.00061 0.00000 0.17297 0.17284 -0.06409 D6 1.88518 0.00178 0.00000 0.19769 0.19689 2.08207 D7 1.72120 0.00100 0.00000 0.21737 0.21796 1.93917 D8 -2.43925 0.00096 0.00000 0.19899 0.19958 -2.23967 D9 -0.31715 0.00213 0.00000 0.22371 0.22364 -0.09351 D10 1.32922 0.00053 0.00000 -0.09472 -0.09451 1.23471 D11 -1.35300 -0.00060 0.00000 -0.13953 -0.13938 -1.49238 D12 -3.13144 0.00032 0.00000 -0.12262 -0.12164 3.03010 D13 -2.87241 0.00052 0.00000 -0.07451 -0.07396 -2.94637 D14 0.72856 -0.00061 0.00000 -0.11931 -0.11883 0.60973 D15 -1.04989 0.00032 0.00000 -0.10241 -0.10109 -1.15098 D16 -0.67765 -0.00031 0.00000 -0.09757 -0.09791 -0.77556 D17 2.92331 -0.00144 0.00000 -0.14237 -0.14278 2.78053 D18 1.14487 -0.00052 0.00000 -0.12547 -0.12504 1.01982 D19 3.07093 0.00088 0.00000 -0.07567 -0.07721 2.99372 D20 -0.40535 0.00081 0.00000 -0.11962 -0.12032 -0.52567 D21 1.31437 0.00089 0.00000 -0.09186 -0.09330 1.22106 D22 -1.07735 -0.00026 0.00000 -0.09151 -0.09252 -1.16987 D23 1.72955 -0.00033 0.00000 -0.13545 -0.13562 1.59393 D24 -2.83392 -0.00025 0.00000 -0.10770 -0.10861 -2.94252 D25 0.94743 -0.00036 0.00000 -0.09896 -0.09934 0.84809 D26 -2.52885 -0.00044 0.00000 -0.14290 -0.14244 -2.67130 D27 -0.80914 -0.00035 0.00000 -0.11514 -0.11543 -0.92456 D28 -0.56522 -0.00169 0.00000 -0.01617 -0.01491 -0.58013 D29 2.78040 -0.00116 0.00000 -0.02779 -0.02733 2.75307 D30 3.04111 -0.00159 0.00000 -0.05656 -0.05598 2.98514 D31 0.10355 -0.00107 0.00000 -0.06818 -0.06839 0.03515 D32 1.24843 -0.00112 0.00000 -0.05789 -0.05787 1.19056 D33 -1.68914 -0.00059 0.00000 -0.06952 -0.07028 -1.75942 D34 1.08079 0.00176 0.00000 -0.00212 -0.00311 1.07769 D35 3.00759 0.00327 0.00000 0.01690 0.01622 3.02381 D36 -1.14229 0.00114 0.00000 -0.00401 -0.00491 -1.14720 D37 -3.10978 -0.00068 0.00000 -0.02480 -0.02497 -3.13475 D38 -1.18298 0.00083 0.00000 -0.00578 -0.00565 -1.18862 D39 0.95032 -0.00130 0.00000 -0.02669 -0.02677 0.92355 D40 -1.01101 0.00106 0.00000 -0.01716 -0.01718 -1.02818 D41 0.91579 0.00258 0.00000 0.00186 0.00215 0.91794 D42 3.04909 0.00044 0.00000 -0.01905 -0.01898 3.03011 D43 0.60791 -0.00082 0.00000 -0.00202 -0.00349 0.60442 D44 -2.74838 0.00070 0.00000 0.01931 0.01812 -2.73026 D45 -2.87337 -0.00134 0.00000 -0.05208 -0.05338 -2.92675 D46 0.05353 0.00019 0.00000 -0.03076 -0.03177 0.02176 D47 -1.07868 -0.00126 0.00000 -0.04377 -0.04356 -1.12224 D48 1.84821 0.00026 0.00000 -0.02245 -0.02195 1.82626 D49 -1.10743 -0.00002 0.00000 -0.01410 -0.01328 -1.12071 D50 -3.06340 -0.00135 0.00000 -0.01171 -0.01103 -3.07443 D51 1.10692 0.00015 0.00000 -0.00714 -0.00652 1.10040 D52 3.11897 0.00090 0.00000 -0.00969 -0.00960 3.10937 D53 1.16300 -0.00043 0.00000 -0.00730 -0.00735 1.15565 D54 -0.94987 0.00106 0.00000 -0.00272 -0.00284 -0.95271 D55 1.02217 -0.00042 0.00000 -0.03009 -0.02999 0.99218 D56 -0.93380 -0.00175 0.00000 -0.02770 -0.02773 -0.96153 D57 -3.04667 -0.00025 0.00000 -0.02313 -0.02322 -3.06990 D58 -0.09861 0.00084 0.00000 0.06348 0.06339 -0.03521 D59 2.83273 0.00143 0.00000 0.08284 0.08294 2.91567 D60 -3.03736 0.00047 0.00000 0.05053 0.04960 -2.98776 D61 -0.10603 0.00105 0.00000 0.06990 0.06915 -0.03687 D62 -0.02192 0.00080 0.00000 0.03668 0.03658 0.01466 D63 1.86545 -0.00060 0.00000 0.02267 0.02279 1.88824 D64 -1.75376 -0.00008 0.00000 0.01540 0.01569 -1.73807 D65 -1.86351 0.00044 0.00000 0.00338 0.00308 -1.86042 D66 0.02386 -0.00095 0.00000 -0.01064 -0.01070 0.01316 D67 2.68783 -0.00043 0.00000 -0.01791 -0.01780 2.67004 D68 1.81002 0.00024 0.00000 -0.00687 -0.00741 1.80261 D69 -2.58580 -0.00116 0.00000 -0.02088 -0.02120 -2.60700 D70 0.07817 -0.00064 0.00000 -0.02816 -0.02829 0.04988 D71 -1.92697 -0.00167 0.00000 -0.02330 -0.02293 -1.94990 D72 1.23825 -0.00217 0.00000 -0.02915 -0.02878 1.20947 D73 0.00579 0.00062 0.00000 -0.00163 -0.00166 0.00413 D74 -3.11218 0.00012 0.00000 -0.00748 -0.00750 -3.11968 D75 2.63777 0.00164 0.00000 0.01925 0.01897 2.65674 D76 -0.48020 0.00114 0.00000 0.01340 0.01313 -0.46707 D77 1.92494 -0.00081 0.00000 0.01290 0.01235 1.93729 D78 -1.24419 -0.00068 0.00000 0.01897 0.01854 -1.22565 D79 -0.04629 0.00107 0.00000 0.01986 0.01992 -0.02637 D80 3.06776 0.00120 0.00000 0.02593 0.02611 3.09387 D81 -2.73855 0.00014 0.00000 0.02419 0.02417 -2.71439 D82 0.37550 0.00027 0.00000 0.03026 0.03036 0.40586 D83 0.04984 -0.00075 0.00000 -0.02084 -0.02093 0.02891 D84 -3.07015 -0.00082 0.00000 -0.02552 -0.02572 -3.09586 D85 -0.03473 0.00006 0.00000 0.01392 0.01404 -0.02069 D86 3.08801 0.00045 0.00000 0.01871 0.01880 3.10682 Item Value Threshold Converged? Maximum Force 0.012443 0.000450 NO RMS Force 0.001966 0.000300 NO Maximum Displacement 0.326678 0.001800 NO RMS Displacement 0.064604 0.001200 NO Predicted change in Energy=-3.196821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.495530 1.174211 1.483507 2 1 0 -3.766881 1.049963 0.396542 3 6 0 -2.605326 2.399719 1.630520 4 1 0 -2.371491 2.819394 0.613029 5 6 0 -4.771678 1.256619 2.245955 6 1 0 -5.364536 0.330787 2.330912 7 6 0 -3.228316 3.483030 2.443710 8 1 0 -2.580573 4.334917 2.707309 9 6 0 -4.613616 3.639424 2.458604 10 6 0 -5.411605 2.489242 2.378911 11 6 0 -3.902281 1.243611 4.210628 12 6 0 -3.086294 2.389444 4.316086 13 1 0 -5.079928 4.604489 2.709207 14 1 0 -6.488510 2.543783 2.599052 15 6 0 -3.776420 3.335321 5.233406 16 6 0 -5.106816 1.495871 5.052459 17 8 0 -5.001480 2.770413 5.637281 18 8 0 -3.511354 4.431208 5.700913 19 8 0 -6.104990 0.853460 5.337250 20 1 0 -1.622283 2.101632 2.084296 21 1 0 -2.925882 0.250710 1.771112 22 1 0 -2.000159 2.418455 4.198469 23 1 0 -3.548614 0.222863 4.039937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127192 0.000000 3 C 1.521823 2.166507 0.000000 4 H 2.174355 2.263817 1.125209 0.000000 5 C 1.488849 2.114864 2.525573 3.296909 0.000000 6 H 2.218703 2.609886 3.519129 4.254716 1.102662 7 C 2.514764 3.225022 1.490959 2.127430 2.716244 8 H 3.510684 4.187827 2.214742 2.593557 3.806535 9 C 2.877187 3.416777 2.501164 3.017569 2.397491 10 C 2.490462 2.950666 2.905737 3.531237 1.395186 11 C 2.758161 3.821398 3.110568 4.215345 2.148479 12 C 3.109303 4.197646 2.728314 3.795844 2.899872 13 H 3.972337 4.439276 3.485432 3.862145 3.393796 14 H 3.475356 3.806549 4.004738 4.579312 2.174622 15 C 4.337170 5.349599 3.902256 4.856737 3.773117 16 C 3.929011 4.865369 4.334058 5.379801 2.836551 17 O 4.697828 5.652391 4.683279 5.671186 3.720951 18 O 5.328676 6.295591 4.638527 5.457454 4.858309 19 O 4.665136 5.469548 5.327139 6.334207 3.390629 20 H 2.174882 2.924692 1.123006 1.800312 3.264793 21 H 1.122528 1.798757 2.177329 2.871697 2.155062 22 H 3.339955 4.410071 2.638359 3.626847 3.583783 23 H 2.728226 3.742467 3.381387 4.457722 2.404768 6 7 8 9 10 6 H 0.000000 7 C 3.809566 0.000000 8 H 4.891338 1.102165 0.000000 9 C 3.395183 1.394179 2.163060 0.000000 10 C 2.159502 2.399701 3.395453 1.402161 0.000000 11 C 2.550445 2.931080 3.682805 3.052132 2.680456 12 C 3.656415 2.172991 2.574642 2.710240 3.028147 13 H 4.299842 2.180969 2.513851 1.100727 2.166420 14 H 2.496512 3.396348 4.300216 2.176094 1.100528 15 C 4.469207 2.846865 2.968233 2.914259 3.396737 16 C 2.971642 3.779303 4.465626 3.400904 2.868369 17 O 4.125004 3.721670 4.110134 3.318073 3.296094 18 O 5.621800 3.404192 3.136445 3.514893 4.291606 19 O 3.139988 4.854118 5.608801 4.274623 3.450846 20 H 4.147430 2.148671 2.508791 3.384226 3.820472 21 H 2.503362 3.315380 4.204337 3.847658 3.399892 22 H 4.377803 2.391834 2.496651 3.368688 3.867011 23 H 2.495994 3.644066 4.429672 3.912510 3.371382 11 12 13 14 15 11 C 0.000000 12 C 1.410635 0.000000 13 H 3.864793 3.385714 0.000000 14 H 3.313036 3.814066 2.498549 0.000000 15 C 2.331774 1.487425 3.111511 3.862873 0.000000 16 C 1.491046 2.328783 3.892949 3.004397 2.277339 17 O 2.361081 2.357675 3.455952 3.390200 1.408194 18 O 3.540416 2.503442 3.382418 4.695463 1.220570 19 O 2.504680 3.537591 4.693355 3.240680 3.404799 20 H 3.233556 2.684595 4.313945 4.913313 4.009887 21 H 2.808993 3.328183 4.947254 4.316942 4.714416 22 H 2.235727 1.092870 4.059757 4.766460 2.250964 23 H 1.093683 2.232504 4.828500 4.013205 3.341206 16 17 18 19 20 16 C 0.000000 17 O 1.406261 0.000000 18 O 3.403262 2.232211 0.000000 19 O 1.220717 2.232143 4.433901 0.000000 20 H 4.617241 4.948732 4.698450 5.677527 0.000000 21 H 4.132086 5.060066 5.767380 4.815326 2.285469 22 H 3.351385 3.346937 2.931249 4.538245 2.170921 23 H 2.252498 3.339512 4.524422 2.935257 3.326418 21 22 23 21 H 0.000000 22 H 3.383511 0.000000 23 H 2.352899 2.691370 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425118 -0.749386 -0.504946 2 1 0 -3.384215 -1.099191 -0.027106 3 6 0 -2.407646 0.772306 -0.514512 4 1 0 -3.388563 1.162500 -0.125095 5 6 0 -1.305815 -1.363955 0.260650 6 1 0 -1.158165 -2.450619 0.145654 7 6 0 -1.317021 1.351597 0.320902 8 1 0 -1.161253 2.439784 0.241200 9 6 0 -0.861431 0.670435 1.448818 10 6 0 -0.834214 -0.730953 1.411061 11 6 0 0.283115 -0.702343 -1.025249 12 6 0 0.274212 0.708199 -1.011729 13 1 0 -0.364407 1.198571 2.276851 14 1 0 -0.291271 -1.297142 2.182944 15 6 0 1.466830 1.146031 -0.238167 16 6 0 1.476354 -1.131286 -0.240771 17 8 0 2.152638 0.008490 0.229463 18 8 0 1.961736 2.224949 0.046076 19 8 0 1.971024 -2.208941 0.049249 20 1 0 -2.315286 1.143471 -1.570376 21 1 0 -2.440231 -1.138545 -1.557751 22 1 0 -0.164483 1.355839 -1.774929 23 1 0 -0.110906 -1.334512 -1.826031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625405 0.8526302 0.6470922 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 468.3493677945 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.003584 0.000912 0.004884 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.510161952485E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000582513 -0.002405971 -0.002216182 2 1 -0.000001749 -0.000140209 0.000036734 3 6 -0.000398129 0.000299858 0.002909317 4 1 -0.000628901 0.000021087 -0.000069132 5 6 -0.002920933 0.002307291 0.001418614 6 1 0.001408781 -0.000736249 0.000066889 7 6 -0.003092261 0.000855937 -0.000749885 8 1 0.000449088 -0.000212943 -0.000192097 9 6 -0.003030321 -0.005322501 0.001786250 10 6 0.004752644 0.003559373 0.000209476 11 6 0.001471489 0.001467690 -0.000539158 12 6 0.000814168 -0.000571641 -0.000774735 13 1 0.001428837 0.000481877 -0.000192175 14 1 -0.000051514 0.000294048 -0.001455013 15 6 0.000898145 0.000601891 -0.000399431 16 6 -0.000133143 -0.002178850 -0.000582473 17 8 -0.000949855 0.000670915 0.001317761 18 8 0.000145611 0.000489182 -0.000535596 19 8 -0.000191275 -0.000146813 -0.000432756 20 1 0.000437304 0.000164161 -0.000602681 21 1 -0.000369530 0.000288843 0.001035800 22 1 0.000059574 -0.000130220 0.001119490 23 1 -0.000680543 0.000343244 -0.001159019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005322501 RMS 0.001483341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004442759 RMS 0.000623394 Search for a saddle point. Step number 20 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07963 0.00063 0.00514 0.01003 0.01103 Eigenvalues --- 0.01291 0.01442 0.01516 0.01853 0.02067 Eigenvalues --- 0.02455 0.02667 0.03046 0.03220 0.03375 Eigenvalues --- 0.03493 0.03679 0.03764 0.03898 0.04147 Eigenvalues --- 0.04323 0.04532 0.05003 0.05060 0.05401 Eigenvalues --- 0.06349 0.06511 0.06734 0.07147 0.08114 Eigenvalues --- 0.08904 0.09372 0.10579 0.11298 0.12721 Eigenvalues --- 0.12906 0.14046 0.17919 0.18548 0.22496 Eigenvalues --- 0.22826 0.25053 0.31441 0.35968 0.38742 Eigenvalues --- 0.39423 0.40067 0.40223 0.40611 0.41517 Eigenvalues --- 0.41635 0.41926 0.42730 0.44216 0.44435 Eigenvalues --- 0.46616 0.50498 0.77514 0.87786 0.92901 Eigenvalues --- 0.94977 1.12925 1.24055 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D64 D44 1 -0.59981 -0.56179 -0.20192 -0.12889 0.12821 D29 R12 D69 D33 D67 1 -0.12444 0.11937 0.10730 -0.10185 -0.09993 RFO step: Lambda0=4.317818702D-05 Lambda=-1.21925339D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03029624 RMS(Int)= 0.00058674 Iteration 2 RMS(Cart)= 0.00079707 RMS(Int)= 0.00027815 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13008 -0.00002 0.00000 -0.00138 -0.00138 2.12870 R2 2.87583 -0.00018 0.00000 -0.00004 -0.00041 2.87542 R3 2.81352 -0.00024 0.00000 0.01174 0.01162 2.82514 R4 2.12127 -0.00016 0.00000 -0.00176 -0.00176 2.11951 R5 2.12634 -0.00006 0.00000 0.00113 0.00113 2.12747 R6 2.81750 -0.00086 0.00000 -0.00386 -0.00403 2.81347 R7 2.12217 0.00010 0.00000 -0.00024 -0.00024 2.12193 R8 2.08373 -0.00013 0.00000 -0.00141 -0.00141 2.08232 R9 2.63652 -0.00029 0.00000 -0.00487 -0.00492 2.63160 R10 4.06004 -0.00118 0.00000 0.02160 0.02146 4.08149 R11 2.08279 0.00005 0.00000 0.00062 0.00062 2.08341 R12 2.63462 -0.00166 0.00000 -0.01320 -0.01304 2.62158 R13 4.10636 -0.00063 0.00000 0.03602 0.03630 4.14266 R14 2.64970 -0.00444 0.00000 -0.01378 -0.01366 2.63605 R15 2.08007 -0.00023 0.00000 0.00136 0.00136 2.08143 R16 2.07970 -0.00023 0.00000 0.00157 0.00157 2.08127 R17 2.66571 -0.00062 0.00000 -0.00065 -0.00008 2.66563 R18 2.81767 -0.00012 0.00000 0.00209 0.00208 2.81975 R19 2.06676 -0.00036 0.00000 -0.00561 -0.00561 2.06115 R20 2.81083 0.00007 0.00000 0.00751 0.00770 2.81853 R21 2.06523 -0.00006 0.00000 -0.00089 -0.00089 2.06433 R22 2.66110 0.00129 0.00000 0.00583 0.00562 2.66673 R23 2.30654 0.00027 0.00000 0.00014 0.00014 2.30668 R24 2.65745 0.00147 0.00000 0.00033 0.00000 2.65745 R25 2.30682 0.00013 0.00000 0.00080 0.00080 2.30762 A1 1.89942 0.00035 0.00000 -0.00012 -0.00003 1.89939 A2 1.86878 0.00028 0.00000 0.00331 0.00331 1.87209 A3 1.85308 0.00004 0.00000 0.00848 0.00846 1.86154 A4 1.99034 -0.00135 0.00000 -0.01110 -0.01121 1.97913 A5 1.91868 0.00067 0.00000 0.00628 0.00617 1.92485 A6 1.92762 0.00009 0.00000 -0.00545 -0.00539 1.92223 A7 1.91194 -0.00065 0.00000 -0.00755 -0.00743 1.90450 A8 1.97510 0.00043 0.00000 0.00466 0.00453 1.97963 A9 1.91488 0.00033 0.00000 0.00545 0.00539 1.92028 A10 1.88498 -0.00005 0.00000 -0.00352 -0.00347 1.88151 A11 1.85717 0.00003 0.00000 -0.00052 -0.00053 1.85665 A12 1.91585 -0.00013 0.00000 0.00096 0.00094 1.91679 A13 2.04186 -0.00114 0.00000 -0.02611 -0.02695 2.01490 A14 2.08385 0.00016 0.00000 0.00548 0.00579 2.08964 A15 1.69221 -0.00025 0.00000 -0.04041 -0.04055 1.65166 A16 2.08042 0.00106 0.00000 0.02982 0.03005 2.11048 A17 1.71331 -0.00006 0.00000 -0.01025 -0.01118 1.70213 A18 1.67479 0.00012 0.00000 0.02795 0.02771 1.70250 A19 2.03361 -0.00033 0.00000 -0.01644 -0.01682 2.01679 A20 2.09730 0.00003 0.00000 0.00831 0.00845 2.10576 A21 1.64786 -0.00038 0.00000 -0.01567 -0.01575 1.63211 A22 2.08828 0.00032 0.00000 0.01203 0.01220 2.10048 A23 1.71580 -0.00015 0.00000 -0.01450 -0.01481 1.70099 A24 1.68322 0.00043 0.00000 0.01888 0.01887 1.70210 A25 2.06334 0.00049 0.00000 -0.00077 -0.00100 2.06233 A26 2.11967 -0.00170 0.00000 -0.02579 -0.02583 2.09384 A27 2.08407 0.00131 0.00000 0.02986 0.02997 2.11404 A28 2.05906 0.00054 0.00000 0.00430 0.00388 2.06294 A29 2.10792 -0.00003 0.00000 -0.00245 -0.00226 2.10566 A30 2.10003 -0.00047 0.00000 0.00060 0.00074 2.10078 A31 1.87289 0.00045 0.00000 0.01693 0.01683 1.88972 A32 1.76029 -0.00050 0.00000 -0.05370 -0.05375 1.70654 A33 1.56458 -0.00044 0.00000 -0.01458 -0.01457 1.55002 A34 1.86259 0.00032 0.00000 0.00276 0.00280 1.86539 A35 2.19287 0.00033 0.00000 0.01464 0.01453 2.20740 A36 2.10279 -0.00042 0.00000 0.00830 0.00703 2.10982 A37 1.88238 -0.00091 0.00000 -0.02485 -0.02512 1.85726 A38 1.75284 -0.00040 0.00000 -0.04667 -0.04736 1.70548 A39 1.52965 0.00083 0.00000 0.05324 0.05325 1.58290 A40 1.86948 0.00040 0.00000 -0.00265 -0.00351 1.86596 A41 2.19988 0.00017 0.00000 0.01735 0.01758 2.21746 A42 2.10669 -0.00041 0.00000 -0.00990 -0.00940 2.09729 A43 1.90224 -0.00009 0.00000 0.00127 0.00161 1.90385 A44 2.35522 -0.00041 0.00000 -0.00455 -0.00473 2.35048 A45 2.02556 0.00050 0.00000 0.00339 0.00321 2.02877 A46 1.90458 -0.00001 0.00000 0.00148 0.00152 1.90610 A47 2.35076 -0.00034 0.00000 -0.00395 -0.00400 2.34676 A48 2.02772 0.00035 0.00000 0.00262 0.00258 2.03030 A49 1.88544 -0.00061 0.00000 -0.00206 -0.00227 1.88317 D1 -0.08356 0.00000 0.00000 0.02492 0.02492 -0.05864 D2 2.02079 -0.00024 0.00000 0.01819 0.01825 2.03904 D3 -2.11624 0.00014 0.00000 0.02677 0.02676 -2.08947 D4 -2.16844 0.00027 0.00000 0.02794 0.02791 -2.14053 D5 -0.06409 0.00002 0.00000 0.02121 0.02124 -0.04285 D6 2.08207 0.00041 0.00000 0.02980 0.02975 2.11183 D7 1.93917 0.00062 0.00000 0.03851 0.03855 1.97771 D8 -2.23967 0.00038 0.00000 0.03179 0.03188 -2.20779 D9 -0.09351 0.00076 0.00000 0.04037 0.04040 -0.05312 D10 1.23471 0.00027 0.00000 0.01485 0.01449 1.24920 D11 -1.49238 -0.00018 0.00000 -0.01559 -0.01559 -1.50797 D12 3.03010 -0.00020 0.00000 -0.02547 -0.02499 3.00511 D13 -2.94637 0.00007 0.00000 0.01014 0.00984 -2.93652 D14 0.60973 -0.00038 0.00000 -0.02030 -0.02023 0.58950 D15 -1.15098 -0.00040 0.00000 -0.03017 -0.02963 -1.18061 D16 -0.77556 0.00002 0.00000 0.00576 0.00541 -0.77016 D17 2.78053 -0.00043 0.00000 -0.02468 -0.02466 2.75587 D18 1.01982 -0.00045 0.00000 -0.03456 -0.03407 0.98576 D19 2.99372 0.00034 0.00000 -0.01670 -0.01675 2.97697 D20 -0.52567 0.00049 0.00000 -0.00322 -0.00335 -0.52902 D21 1.22106 0.00077 0.00000 0.01093 0.01071 1.23177 D22 -1.16987 -0.00024 0.00000 -0.02571 -0.02566 -1.19553 D23 1.59393 -0.00009 0.00000 -0.01223 -0.01226 1.58166 D24 -2.94252 0.00019 0.00000 0.00192 0.00179 -2.94073 D25 0.84809 -0.00030 0.00000 -0.02777 -0.02770 0.82039 D26 -2.67130 -0.00015 0.00000 -0.01429 -0.01430 -2.68560 D27 -0.92456 0.00013 0.00000 -0.00015 -0.00025 -0.92481 D28 -0.58013 -0.00036 0.00000 -0.00801 -0.00792 -0.58805 D29 2.75307 -0.00055 0.00000 -0.02248 -0.02242 2.73065 D30 2.98514 -0.00030 0.00000 -0.02570 -0.02579 2.95935 D31 0.03515 -0.00048 0.00000 -0.04017 -0.04030 -0.00514 D32 1.19056 -0.00055 0.00000 -0.03738 -0.03752 1.15305 D33 -1.75942 -0.00073 0.00000 -0.05185 -0.05202 -1.81145 D34 1.07769 0.00092 0.00000 0.03667 0.03669 1.11438 D35 3.02381 0.00121 0.00000 0.02323 0.02290 3.04671 D36 -1.14720 0.00063 0.00000 0.02271 0.02292 -1.12428 D37 -3.13475 -0.00033 0.00000 -0.00184 -0.00152 -3.13626 D38 -1.18862 -0.00003 0.00000 -0.01529 -0.01532 -1.20394 D39 0.92355 -0.00061 0.00000 -0.01580 -0.01529 0.90826 D40 -1.02818 0.00078 0.00000 0.03319 0.03357 -0.99461 D41 0.91794 0.00107 0.00000 0.01974 0.01977 0.93771 D42 3.03011 0.00049 0.00000 0.01922 0.01980 3.04991 D43 0.60442 -0.00058 0.00000 -0.02219 -0.02221 0.58222 D44 -2.73026 0.00015 0.00000 0.00074 0.00050 -2.72976 D45 -2.92675 -0.00057 0.00000 -0.01443 -0.01442 -2.94117 D46 0.02176 0.00017 0.00000 0.00850 0.00828 0.03004 D47 -1.12224 -0.00040 0.00000 -0.01693 -0.01701 -1.13925 D48 1.82626 0.00033 0.00000 0.00600 0.00569 1.83196 D49 -1.12071 -0.00045 0.00000 0.00407 0.00432 -1.11639 D50 -3.07443 -0.00042 0.00000 0.03480 0.03399 -3.04044 D51 1.10040 -0.00013 0.00000 0.03767 0.03779 1.13819 D52 3.10937 -0.00001 0.00000 0.02648 0.02668 3.13605 D53 1.15565 0.00002 0.00000 0.05722 0.05636 1.21201 D54 -0.95271 0.00031 0.00000 0.06009 0.06016 -0.89255 D55 0.99218 -0.00041 0.00000 0.01272 0.01295 1.00513 D56 -0.96153 -0.00038 0.00000 0.04345 0.04262 -0.91891 D57 -3.06990 -0.00010 0.00000 0.04632 0.04643 -3.02347 D58 -0.03521 0.00041 0.00000 0.02702 0.02701 -0.00821 D59 2.91567 0.00064 0.00000 0.04107 0.04113 2.95680 D60 -2.98776 0.00003 0.00000 0.01082 0.01041 -2.97735 D61 -0.03687 0.00026 0.00000 0.02487 0.02453 -0.01234 D62 0.01466 0.00012 0.00000 -0.01984 -0.01981 -0.00515 D63 1.88824 -0.00055 0.00000 -0.08437 -0.08448 1.80376 D64 -1.73807 -0.00033 0.00000 -0.07827 -0.07839 -1.81646 D65 -1.86042 0.00036 0.00000 0.03246 0.03271 -1.82772 D66 0.01316 -0.00030 0.00000 -0.03206 -0.03196 -0.01880 D67 2.67004 -0.00009 0.00000 -0.02596 -0.02587 2.64416 D68 1.80261 0.00005 0.00000 -0.01850 -0.01833 1.78427 D69 -2.60700 -0.00062 0.00000 -0.08302 -0.08299 -2.68999 D70 0.04988 -0.00040 0.00000 -0.07692 -0.07691 -0.02703 D71 -1.94990 -0.00028 0.00000 0.02230 0.02214 -1.92777 D72 1.20947 -0.00055 0.00000 0.01087 0.01069 1.22016 D73 0.00413 0.00011 0.00000 0.02020 0.02021 0.02434 D74 -3.11968 -0.00016 0.00000 0.00876 0.00877 -3.11091 D75 2.65674 0.00066 0.00000 0.07038 0.07059 2.72733 D76 -0.46707 0.00039 0.00000 0.05895 0.05915 -0.40792 D77 1.93729 -0.00062 0.00000 -0.01315 -0.01282 1.92447 D78 -1.22565 -0.00039 0.00000 -0.00670 -0.00644 -1.23209 D79 -0.02637 0.00041 0.00000 0.03407 0.03394 0.00757 D80 3.09387 0.00064 0.00000 0.04051 0.04032 3.13419 D81 -2.71439 0.00003 0.00000 0.01940 0.01949 -2.69490 D82 0.40586 0.00026 0.00000 0.02584 0.02587 0.43172 D83 0.02891 -0.00036 0.00000 -0.02126 -0.02118 0.00773 D84 -3.09586 -0.00053 0.00000 -0.02623 -0.02613 -3.12199 D85 -0.02069 0.00016 0.00000 0.00118 0.00116 -0.01954 D86 3.10682 0.00037 0.00000 0.01016 0.01020 3.11701 Item Value Threshold Converged? Maximum Force 0.004443 0.000450 NO RMS Force 0.000623 0.000300 NO Maximum Displacement 0.121635 0.001800 NO RMS Displacement 0.030450 0.001200 NO Predicted change in Energy=-6.573875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.509081 1.167241 1.505012 2 1 0 -3.769588 1.025502 0.418293 3 6 0 -2.623899 2.397339 1.641380 4 1 0 -2.407581 2.811373 0.617062 5 6 0 -4.795407 1.274964 2.259187 6 1 0 -5.368993 0.338799 2.353093 7 6 0 -3.241213 3.483986 2.450531 8 1 0 -2.573636 4.322523 2.708765 9 6 0 -4.618229 3.650170 2.478131 10 6 0 -5.420635 2.512942 2.384854 11 6 0 -3.860632 1.230408 4.205746 12 6 0 -3.048009 2.376423 4.332478 13 1 0 -5.048988 4.631696 2.731576 14 1 0 -6.503302 2.578246 2.576061 15 6 0 -3.783904 3.335698 5.205875 16 6 0 -5.084767 1.474760 5.023241 17 8 0 -5.010172 2.756758 5.596382 18 8 0 -3.551644 4.452424 5.640556 19 8 0 -6.082026 0.821025 5.286474 20 1 0 -1.632121 2.110317 2.082802 21 1 0 -2.950179 0.248667 1.824120 22 1 0 -1.958782 2.421922 4.262835 23 1 0 -3.521775 0.215386 3.994644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126460 0.000000 3 C 1.521606 2.165752 0.000000 4 H 2.169084 2.254752 1.125808 0.000000 5 C 1.494998 2.122128 2.521281 3.280067 0.000000 6 H 2.205636 2.602520 3.504235 4.230530 1.101918 7 C 2.516559 3.233159 1.488827 2.123431 2.707750 8 H 3.504267 4.188904 2.201856 2.585802 3.798158 9 C 2.888270 3.442675 2.499418 3.009007 2.391847 10 C 2.497813 2.967456 2.896178 3.506086 1.392584 11 C 2.724251 3.794085 3.076883 4.182040 2.159834 12 C 3.109546 4.203155 2.724392 3.795213 2.926628 13 H 3.984749 4.471329 3.473030 3.842106 3.399281 14 H 3.479000 3.813157 3.994512 4.546092 2.171603 15 C 4.298153 5.315840 3.864163 4.819376 3.735336 16 C 3.867207 4.810101 4.282990 5.326187 2.786331 17 O 4.638874 5.599010 4.633090 5.618727 3.657692 18 O 5.281757 6.250066 4.591023 5.407164 4.803838 19 O 4.586870 5.393364 5.265940 6.266294 3.320530 20 H 2.178581 2.918249 1.122880 1.800336 3.276478 21 H 1.121597 1.803124 2.180973 2.884244 2.155791 22 H 3.403417 4.473200 2.704628 3.693881 3.657399 23 H 2.665419 3.675321 3.332409 4.403253 2.399303 6 7 8 9 10 6 H 0.000000 7 C 3.798571 0.000000 8 H 4.879609 1.102492 0.000000 9 C 3.397714 1.387282 2.164627 0.000000 10 C 2.174988 2.386864 3.388938 1.394935 0.000000 11 C 2.549988 2.922853 3.668581 3.068200 2.719218 12 C 3.668357 2.192201 2.578522 2.743469 3.072659 13 H 4.321414 2.159693 2.494689 1.101445 2.178866 14 H 2.520217 3.387823 4.301440 2.170740 1.101360 15 C 4.430832 2.812192 2.945188 2.869769 3.363625 16 C 2.915627 3.748935 4.446609 3.380480 2.855121 17 O 4.061305 3.681638 4.089824 3.267307 3.246820 18 O 5.570644 3.348208 3.093343 3.432512 4.225436 19 O 3.057071 4.817069 5.586938 4.246593 3.423364 20 H 4.144339 2.147410 2.484379 3.382939 3.821803 21 H 2.477619 3.308229 4.185772 3.844521 3.397721 22 H 4.429002 2.461109 2.530902 3.430221 3.939483 23 H 2.474294 3.625844 4.406930 3.911491 3.387603 11 12 13 14 15 11 C 0.000000 12 C 1.410592 0.000000 13 H 3.892830 3.413658 0.000000 14 H 3.384707 3.881338 2.521086 0.000000 15 C 2.332036 1.491500 3.066301 3.858080 0.000000 16 C 1.492150 2.332067 3.901186 3.036216 2.277870 17 O 2.363272 2.364782 3.424036 3.373966 1.411170 18 O 3.540556 2.504894 3.276636 4.649296 1.220643 19 O 2.504029 3.540429 4.702753 3.257551 3.407556 20 H 3.201155 2.671440 4.295724 4.918401 3.985639 21 H 2.732194 3.290710 4.943624 4.314746 4.654151 22 H 2.244994 1.092399 4.096002 4.849980 2.248418 23 H 1.090715 2.238006 4.840611 4.060170 3.357401 16 17 18 19 20 16 C 0.000000 17 O 1.406262 0.000000 18 O 3.405587 2.237083 0.000000 19 O 1.221142 2.234272 4.440187 0.000000 20 H 4.579397 4.916744 4.672007 5.632713 0.000000 21 H 4.036600 4.976349 5.709510 4.703611 2.295634 22 H 3.353672 3.346856 2.925451 4.540028 2.226287 23 H 2.255433 3.352531 4.545592 2.930957 3.288875 21 22 23 21 H 0.000000 22 H 3.413684 0.000000 23 H 2.244772 2.717292 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.393655 -0.766228 -0.490944 2 1 0 -3.357018 -1.116128 -0.023598 3 6 0 -2.384163 0.755143 -0.515919 4 1 0 -3.366057 1.136601 -0.118653 5 6 0 -1.274336 -1.353838 0.307090 6 1 0 -1.125644 -2.438991 0.186437 7 6 0 -1.296974 1.353818 0.306403 8 1 0 -1.154176 2.440535 0.187473 9 6 0 -0.828398 0.705147 1.439634 10 6 0 -0.811108 -0.689681 1.440053 11 6 0 0.270914 -0.703494 -1.054578 12 6 0 0.283152 0.706975 -1.068567 13 1 0 -0.335864 1.280894 2.239076 14 1 0 -0.290787 -1.239789 2.239829 15 6 0 1.451574 1.138887 -0.248313 16 6 0 1.447825 -1.138979 -0.247272 17 8 0 2.124374 -0.003971 0.233989 18 8 0 1.928695 2.218064 0.064259 19 8 0 1.921076 -2.222114 0.059386 20 1 0 -2.306943 1.121830 -1.574425 21 1 0 -2.377286 -1.172408 -1.536282 22 1 0 -0.110746 1.360898 -1.849953 23 1 0 -0.157634 -1.355783 -1.816499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2517261 0.8702531 0.6599139 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 469.3782861334 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005445 -0.001086 0.001021 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) = -0.510517600230E-01 A.U. after 14 cycles NFock= 13 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 -0.003048855 0.000758000 0.000370133 2 1 -0.000045428 -0.000545504 0.000239287 3 6 0.000673237 -0.001162716 0.000427988 4 1 -0.000195090 0.000282979 -0.000014597 5 6 0.002472410 -0.000333254 -0.004784117 6 1 -0.001449012 0.000781444 0.000404634 7 6 0.006561593 0.001238507 -0.001331554 8 1 -0.000542226 0.000604252 0.000393528 9 6 0.001750261 0.004711965 0.001256858 10 6 -0.003380760 -0.006042355 0.000394473 11 6 0.002658324 0.007029745 0.004636968 12 6 -0.007413097 -0.002866653 0.002098241 13 1 -0.001396098 -0.000895268 0.000073984 14 1 0.000217529 0.000045578 -0.000286308 15 6 0.001020107 -0.001697021 0.000371303 16 6 0.000276072 -0.001964205 -0.001190555 17 8 0.001892638 0.001274809 -0.000188140 18 8 -0.000455685 -0.000503238 -0.000182529 19 8 0.000519544 0.000287618 -0.000009017 20 1 0.000128780 -0.000187766 -0.000407085 21 1 0.000182097 0.000127070 0.000087917 22 1 -0.000965166 0.000045392 -0.002364511 23 1 0.000538824 -0.000989377 0.000003098 ------------------------------------------------------------------- Cartesian Forces: Max 0.007413097 RMS 0.002215191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004687070 RMS 0.000891886 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08226 -0.00398 0.00315 0.01003 0.01115 Eigenvalues --- 0.01329 0.01419 0.01871 0.01996 0.02300 Eigenvalues --- 0.02493 0.02722 0.03067 0.03202 0.03440 Eigenvalues --- 0.03493 0.03684 0.03860 0.04061 0.04140 Eigenvalues --- 0.04349 0.04609 0.04994 0.05058 0.05621 Eigenvalues --- 0.06370 0.06477 0.06785 0.07146 0.08103 Eigenvalues --- 0.08926 0.09390 0.10695 0.11252 0.12711 Eigenvalues --- 0.12858 0.13960 0.17876 0.18541 0.22509 Eigenvalues --- 0.22845 0.25048 0.31407 0.36074 0.38776 Eigenvalues --- 0.39405 0.40068 0.40223 0.40611 0.41553 Eigenvalues --- 0.41652 0.41926 0.42779 0.44231 0.44420 Eigenvalues --- 0.46714 0.50648 0.77479 0.87809 0.92905 Eigenvalues --- 0.95031 1.12961 1.24130 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 D44 1 -0.59635 -0.56971 -0.19904 0.13695 0.12847 D75 D76 R12 D29 D43 1 -0.12326 -0.11814 0.11751 -0.11523 0.10541 RFO step: Lambda0=1.264078952D-04 Lambda=-4.12130284D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08648403 RMS(Int)= 0.00315198 Iteration 2 RMS(Cart)= 0.00466338 RMS(Int)= 0.00119041 Iteration 3 RMS(Cart)= 0.00000760 RMS(Int)= 0.00119040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12870 -0.00015 0.00000 0.00100 0.00100 2.12970 R2 2.87542 0.00090 0.00000 -0.00669 -0.00521 2.87021 R3 2.82514 -0.00196 0.00000 -0.04124 -0.04111 2.78403 R4 2.11951 0.00001 0.00000 0.00146 0.00146 2.12097 R5 2.12747 0.00008 0.00000 -0.00018 -0.00018 2.12729 R6 2.81347 0.00080 0.00000 -0.00080 0.00035 2.81383 R7 2.12193 0.00000 0.00000 0.00057 0.00057 2.12251 R8 2.08232 0.00012 0.00000 0.00073 0.00073 2.08305 R9 2.63160 -0.00193 0.00000 -0.01977 -0.02024 2.61136 R10 4.08149 0.00295 0.00000 0.05146 0.05134 4.13284 R11 2.08341 0.00022 0.00000 -0.00520 -0.00520 2.07820 R12 2.62158 0.00259 0.00000 0.03754 0.03658 2.65816 R13 4.14266 0.00039 0.00000 -0.13269 -0.13248 4.01018 R14 2.63605 0.00469 0.00000 -0.00762 -0.00915 2.62690 R15 2.08143 -0.00023 0.00000 -0.00001 -0.00001 2.08142 R16 2.08127 -0.00026 0.00000 0.00244 0.00244 2.08371 R17 2.66563 -0.00460 0.00000 -0.01374 -0.01394 2.65170 R18 2.81975 -0.00169 0.00000 -0.02837 -0.02871 2.79104 R19 2.06115 0.00109 0.00000 0.00034 0.00034 2.06149 R20 2.81853 -0.00188 0.00000 -0.02237 -0.02206 2.79647 R21 2.06433 -0.00081 0.00000 -0.00249 -0.00249 2.06185 R22 2.66673 -0.00195 0.00000 -0.00930 -0.00905 2.65767 R23 2.30668 -0.00061 0.00000 0.00049 0.00049 2.30717 R24 2.65745 0.00025 0.00000 0.03071 0.03054 2.68799 R25 2.30762 -0.00058 0.00000 -0.00242 -0.00242 2.30521 A1 1.89939 0.00047 0.00000 0.00538 0.00616 1.90555 A2 1.87209 -0.00061 0.00000 -0.00388 -0.00290 1.86919 A3 1.86154 0.00007 0.00000 -0.00485 -0.00518 1.85636 A4 1.97913 0.00106 0.00000 0.00747 0.00522 1.98435 A5 1.92485 -0.00095 0.00000 -0.01401 -0.01347 1.91137 A6 1.92223 -0.00008 0.00000 0.00944 0.00983 1.93206 A7 1.90450 0.00037 0.00000 0.00357 0.00462 1.90912 A8 1.97963 -0.00017 0.00000 0.01118 0.01032 1.98995 A9 1.92028 -0.00031 0.00000 -0.00638 -0.00690 1.91338 A10 1.88151 -0.00014 0.00000 -0.00599 -0.00616 1.87535 A11 1.85665 -0.00005 0.00000 -0.00102 -0.00115 1.85549 A12 1.91679 0.00031 0.00000 -0.00202 -0.00136 1.91544 A13 2.01490 0.00038 0.00000 0.02120 0.02216 2.03707 A14 2.08964 0.00070 0.00000 -0.00945 -0.00900 2.08064 A15 1.65166 0.00016 0.00000 -0.00033 -0.00274 1.64892 A16 2.11048 -0.00107 0.00000 -0.00436 -0.00567 2.10480 A17 1.70213 0.00059 0.00000 -0.02578 -0.02395 1.67818 A18 1.70250 -0.00071 0.00000 0.00715 0.00710 1.70960 A19 2.01679 0.00071 0.00000 0.03084 0.03156 2.04836 A20 2.10576 -0.00062 0.00000 -0.03365 -0.03322 2.07254 A21 1.63211 0.00032 0.00000 0.03366 0.03074 1.66285 A22 2.10048 0.00006 0.00000 0.01223 0.01091 2.11140 A23 1.70099 0.00055 0.00000 -0.01488 -0.01359 1.68739 A24 1.70210 -0.00122 0.00000 -0.04254 -0.04198 1.66011 A25 2.06233 -0.00078 0.00000 0.01538 0.01498 2.07731 A26 2.09384 0.00204 0.00000 0.02979 0.02990 2.12374 A27 2.11404 -0.00127 0.00000 -0.04138 -0.04149 2.07255 A28 2.06294 -0.00019 0.00000 -0.00327 -0.00339 2.05956 A29 2.10566 0.00017 0.00000 0.02657 0.02613 2.13180 A30 2.10078 0.00002 0.00000 -0.01531 -0.01605 2.08473 A31 1.88972 0.00010 0.00000 -0.03439 -0.03756 1.85216 A32 1.70654 0.00014 0.00000 -0.02786 -0.02689 1.67964 A33 1.55002 -0.00024 0.00000 -0.00322 -0.00108 1.54894 A34 1.86539 0.00070 0.00000 0.01010 0.01093 1.87631 A35 2.20740 -0.00036 0.00000 0.01217 0.00994 2.21734 A36 2.10982 -0.00035 0.00000 0.00782 0.00699 2.11682 A37 1.85726 0.00151 0.00000 0.05043 0.04555 1.90281 A38 1.70548 0.00042 0.00000 0.06125 0.06244 1.76792 A39 1.58290 -0.00167 0.00000 -0.07163 -0.06988 1.51302 A40 1.86596 0.00057 0.00000 0.00262 0.00164 1.86760 A41 2.21746 -0.00065 0.00000 -0.00789 -0.00790 2.20956 A42 2.09729 0.00006 0.00000 -0.00823 -0.00741 2.08988 A43 1.90385 0.00003 0.00000 0.00322 0.00318 1.90703 A44 2.35048 0.00035 0.00000 0.00329 0.00329 2.35377 A45 2.02877 -0.00038 0.00000 -0.00638 -0.00638 2.02239 A46 1.90610 -0.00074 0.00000 -0.01013 -0.01118 1.89493 A47 2.34676 0.00040 0.00000 0.00726 0.00772 2.35449 A48 2.03030 0.00033 0.00000 0.00279 0.00329 2.03359 A49 1.88317 -0.00055 0.00000 -0.00699 -0.00752 1.87564 D1 -0.05864 0.00027 0.00000 -0.07324 -0.07348 -0.13213 D2 2.03904 0.00025 0.00000 -0.07105 -0.07124 1.96780 D3 -2.08947 0.00030 0.00000 -0.07046 -0.07083 -2.16030 D4 -2.14053 0.00004 0.00000 -0.07677 -0.07744 -2.21797 D5 -0.04285 0.00001 0.00000 -0.07458 -0.07519 -0.11804 D6 2.11183 0.00006 0.00000 -0.07399 -0.07478 2.03704 D7 1.97771 0.00009 0.00000 -0.08390 -0.08378 1.89393 D8 -2.20779 0.00006 0.00000 -0.08171 -0.08154 -2.28933 D9 -0.05312 0.00011 0.00000 -0.08111 -0.08113 -0.13425 D10 1.24920 -0.00047 0.00000 0.08119 0.08132 1.33051 D11 -1.50797 -0.00026 0.00000 0.06205 0.06151 -1.44645 D12 3.00511 0.00034 0.00000 0.05577 0.05664 3.06174 D13 -2.93652 0.00036 0.00000 0.08983 0.09024 -2.84628 D14 0.58950 0.00057 0.00000 0.07069 0.07044 0.65994 D15 -1.18061 0.00116 0.00000 0.06441 0.06556 -1.11505 D16 -0.77016 -0.00017 0.00000 0.08418 0.08397 -0.68618 D17 2.75587 0.00004 0.00000 0.06504 0.06417 2.82004 D18 0.98576 0.00064 0.00000 0.05876 0.05929 1.04505 D19 2.97697 -0.00024 0.00000 0.02896 0.02826 3.00524 D20 -0.52902 0.00024 0.00000 0.05962 0.05895 -0.47006 D21 1.23177 -0.00111 0.00000 0.02438 0.02238 1.25415 D22 -1.19553 0.00003 0.00000 0.03637 0.03633 -1.15920 D23 1.58166 0.00050 0.00000 0.06703 0.06702 1.64868 D24 -2.94073 -0.00085 0.00000 0.03178 0.03044 -2.91029 D25 0.82039 0.00005 0.00000 0.03078 0.03088 0.85126 D26 -2.68560 0.00053 0.00000 0.06144 0.06157 -2.62403 D27 -0.92481 -0.00082 0.00000 0.02619 0.02499 -0.89983 D28 -0.58805 -0.00009 0.00000 -0.01574 -0.01584 -0.60389 D29 2.73065 -0.00012 0.00000 -0.06488 -0.06431 2.66634 D30 2.95935 -0.00022 0.00000 -0.04152 -0.04258 2.91677 D31 -0.00514 -0.00025 0.00000 -0.09067 -0.09104 -0.09619 D32 1.15305 -0.00017 0.00000 -0.01402 -0.01694 1.13611 D33 -1.81145 -0.00020 0.00000 -0.06317 -0.06540 -1.87685 D34 1.11438 -0.00033 0.00000 0.11030 0.10728 1.22166 D35 3.04671 0.00051 0.00000 0.10069 0.09964 -3.13684 D36 -1.12428 0.00013 0.00000 0.10651 0.10522 -1.01906 D37 -3.13626 0.00019 0.00000 0.12784 0.12577 -3.01050 D38 -1.20394 0.00103 0.00000 0.11824 0.11813 -1.08581 D39 0.90826 0.00065 0.00000 0.12406 0.12371 1.03197 D40 -0.99461 -0.00095 0.00000 0.11880 0.11583 -0.87878 D41 0.93771 -0.00011 0.00000 0.10920 0.10819 1.04590 D42 3.04991 -0.00050 0.00000 0.11502 0.11377 -3.11950 D43 0.58222 -0.00039 0.00000 -0.00582 -0.00563 0.57659 D44 -2.72976 -0.00061 0.00000 0.01474 0.01453 -2.71523 D45 -2.94117 0.00024 0.00000 0.02950 0.03001 -2.91116 D46 0.03004 0.00002 0.00000 0.05007 0.05017 0.08021 D47 -1.13925 0.00013 0.00000 -0.01178 -0.00997 -1.14922 D48 1.83196 -0.00009 0.00000 0.00878 0.01019 1.84215 D49 -1.11639 0.00118 0.00000 0.14741 0.15018 -0.96622 D50 -3.04044 0.00004 0.00000 0.10955 0.10894 -2.93149 D51 1.13819 0.00022 0.00000 0.12392 0.12467 1.26286 D52 3.13605 0.00033 0.00000 0.11208 0.11455 -3.03258 D53 1.21201 -0.00081 0.00000 0.07423 0.07331 1.28532 D54 -0.89255 -0.00064 0.00000 0.08859 0.08904 -0.80351 D55 1.00513 0.00042 0.00000 0.11305 0.11521 1.12034 D56 -0.91891 -0.00072 0.00000 0.07520 0.07398 -0.84494 D57 -3.02347 -0.00054 0.00000 0.08956 0.08970 -2.93377 D58 -0.00821 -0.00006 0.00000 -0.02374 -0.02363 -0.03184 D59 2.95680 -0.00001 0.00000 0.02966 0.02790 2.98470 D60 -2.97735 -0.00017 0.00000 -0.05191 -0.05030 -3.02765 D61 -0.01234 -0.00013 0.00000 0.00150 0.00123 -0.01111 D62 -0.00515 -0.00034 0.00000 -0.14498 -0.14632 -0.15147 D63 1.80376 0.00092 0.00000 -0.05655 -0.05651 1.74726 D64 -1.81646 0.00095 0.00000 -0.08764 -0.08676 -1.90322 D65 -1.82772 -0.00083 0.00000 -0.10415 -0.10585 -1.93357 D66 -0.01880 0.00043 0.00000 -0.01572 -0.01604 -0.03484 D67 2.64416 0.00046 0.00000 -0.04681 -0.04629 2.59787 D68 1.78427 -0.00076 0.00000 -0.17175 -0.17414 1.61013 D69 -2.68999 0.00049 0.00000 -0.08333 -0.08433 -2.77432 D70 -0.02703 0.00053 0.00000 -0.11442 -0.11458 -0.14161 D71 -1.92777 -0.00059 0.00000 0.09137 0.09370 -1.83406 D72 1.22016 -0.00023 0.00000 0.10720 0.10936 1.32952 D73 0.02434 -0.00024 0.00000 0.04634 0.04589 0.07023 D74 -3.11091 0.00012 0.00000 0.06217 0.06154 -3.04938 D75 2.72733 -0.00032 0.00000 0.11073 0.11030 2.83763 D76 -0.40792 0.00003 0.00000 0.12656 0.12595 -0.28197 D77 1.92447 0.00142 0.00000 0.05771 0.05500 1.97947 D78 -1.23209 0.00139 0.00000 0.06970 0.06768 -1.16441 D79 0.00757 -0.00050 0.00000 -0.01998 -0.01989 -0.01232 D80 3.13419 -0.00054 0.00000 -0.00799 -0.00720 3.12698 D81 -2.69490 -0.00029 0.00000 0.00871 0.00829 -2.68661 D82 0.43172 -0.00032 0.00000 0.02070 0.02097 0.45270 D83 0.00773 0.00036 0.00000 0.04895 0.04824 0.05597 D84 -3.12199 0.00037 0.00000 0.03937 0.03817 -3.08382 D85 -0.01954 -0.00007 0.00000 -0.05867 -0.05773 -0.07727 D86 3.11701 -0.00035 0.00000 -0.07125 -0.07009 3.04692 Item Value Threshold Converged? Maximum Force 0.004687 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.373334 0.001800 NO RMS Displacement 0.086497 0.001200 NO Predicted change in Energy=-2.071898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.575951 1.172956 1.491821 2 1 0 -3.875967 1.095676 0.408252 3 6 0 -2.613441 2.335591 1.661395 4 1 0 -2.333448 2.739603 0.648673 5 6 0 -4.815655 1.311497 2.275651 6 1 0 -5.412521 0.396836 2.424725 7 6 0 -3.164352 3.467332 2.456896 8 1 0 -2.473428 4.279494 2.726043 9 6 0 -4.556906 3.664782 2.477916 10 6 0 -5.396009 2.558918 2.404874 11 6 0 -3.801251 1.247628 4.212114 12 6 0 -3.089016 2.451939 4.318773 13 1 0 -4.998128 4.651481 2.689867 14 1 0 -6.478567 2.688046 2.569910 15 6 0 -3.891093 3.354832 5.173963 16 6 0 -5.020069 1.377849 5.036085 17 8 0 -5.074967 2.699936 5.557969 18 8 0 -3.749204 4.491002 5.597741 19 8 0 -5.925260 0.626720 5.359346 20 1 0 -1.660120 1.970902 2.130136 21 1 0 -3.052274 0.212847 1.744136 22 1 0 -2.005863 2.573662 4.269524 23 1 0 -3.401074 0.269038 3.943288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126989 0.000000 3 C 1.518848 2.168347 0.000000 4 H 2.170044 2.267082 1.125712 0.000000 5 C 1.473244 2.101612 2.505159 3.293614 0.000000 6 H 2.201287 2.629742 3.489454 4.257183 1.102305 7 C 2.522883 3.213734 1.489013 2.118881 2.721631 8 H 3.519863 4.180426 2.220774 2.589657 3.807609 9 C 2.853744 3.368604 2.492090 3.024211 2.376092 10 C 2.463162 2.904842 2.888826 3.534992 1.381872 11 C 2.730629 3.807630 3.016741 4.132620 2.187004 12 C 3.140790 4.213184 2.702104 3.758093 2.907961 13 H 3.944368 4.371357 3.479631 3.862935 3.370515 14 H 3.447166 3.739243 3.986079 4.569007 2.178705 15 C 4.291627 5.274089 3.874194 4.825247 3.664730 16 C 3.832657 4.775503 4.254134 5.321812 2.768787 17 O 4.594809 5.525472 4.623326 5.623049 3.573320 18 O 5.281858 6.202830 4.629316 5.437374 4.720472 19 O 4.558001 5.378927 5.250069 6.289342 3.348032 20 H 2.171306 2.939537 1.123182 1.799723 3.226978 21 H 1.122369 1.800679 2.169208 2.846269 2.144540 22 H 3.484650 4.537748 2.688525 3.639424 3.669268 23 H 2.618652 3.661329 3.177741 4.254174 2.422554 6 7 8 9 10 6 H 0.000000 7 C 3.805686 0.000000 8 H 4.878944 1.099738 0.000000 9 C 3.378517 1.406640 2.186394 0.000000 10 C 2.162236 2.410024 3.406612 1.390095 0.000000 11 C 2.552411 2.900606 3.628186 3.069380 2.743876 12 C 3.634494 2.122095 2.501139 2.648480 2.999445 13 H 4.282993 2.195272 2.552213 1.101442 2.149035 14 H 2.531241 3.406477 4.312566 2.157604 1.102653 15 C 4.315414 2.814829 2.976085 2.794288 3.250554 16 C 2.817021 3.802872 4.499023 3.462485 2.908526 17 O 3.903259 3.722365 4.157260 3.268951 3.172532 18 O 5.440299 3.354827 3.149442 3.326910 4.079132 19 O 2.987934 4.910795 5.673815 4.405093 3.569650 20 H 4.079825 2.146808 2.519161 3.373655 3.791847 21 H 2.463294 3.333506 4.223366 3.836432 3.381378 22 H 4.443780 2.329456 2.347512 3.302760 3.869138 23 H 2.523546 3.534753 4.292547 3.874834 3.404413 11 12 13 14 15 11 C 0.000000 12 C 1.403217 0.000000 13 H 3.916116 3.337069 0.000000 14 H 3.455382 3.821430 2.461944 0.000000 15 C 2.318088 1.479829 3.012898 3.731048 0.000000 16 C 1.476957 2.323181 4.027640 3.150532 2.280802 17 O 2.354331 2.353956 3.469934 3.301322 1.406381 18 O 3.527343 2.495874 3.168800 4.457335 1.220902 19 O 2.492605 3.529659 4.917763 3.512288 3.408049 20 H 3.072816 2.657681 4.317534 4.891332 4.019625 21 H 2.778967 3.412278 4.937837 4.306739 4.726458 22 H 2.232730 1.091084 3.970680 4.786111 2.232114 23 H 1.090893 2.236833 4.829850 4.148341 3.358095 16 17 18 19 20 16 C 0.000000 17 O 1.422424 0.000000 18 O 3.409146 2.228710 0.000000 19 O 1.219862 2.249594 4.441253 0.000000 20 H 4.481685 4.893128 4.768591 5.515980 0.000000 21 H 4.008288 4.982190 5.799879 4.636279 2.275488 22 H 3.332120 3.330981 2.911974 4.509985 2.249408 23 H 2.246066 3.364279 4.547900 2.916277 3.035585 21 22 23 21 H 0.000000 22 H 3.611926 0.000000 23 H 2.227350 2.713731 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352540 -0.912307 -0.353556 2 1 0 -3.281239 -1.218662 0.206594 3 6 0 -2.400982 0.582114 -0.620498 4 1 0 -3.408351 0.983237 -0.317949 5 6 0 -1.198009 -1.331280 0.460059 6 1 0 -0.946424 -2.404420 0.447755 7 6 0 -1.369622 1.363145 0.116691 8 1 0 -1.267732 2.429026 -0.134187 9 6 0 -0.877581 0.855407 1.332723 10 6 0 -0.773394 -0.521141 1.495891 11 6 0 0.287265 -0.725271 -1.026447 12 6 0 0.265067 0.677574 -1.049959 13 1 0 -0.444282 1.514314 2.101663 14 1 0 -0.253201 -0.924303 2.380597 15 6 0 1.413659 1.142225 -0.240806 16 6 0 1.471992 -1.137823 -0.246944 17 8 0 2.101457 0.027616 0.271530 18 8 0 1.869675 2.234116 0.059903 19 8 0 2.002954 -2.204888 0.012891 20 1 0 -2.304173 0.771731 -1.723317 21 1 0 -2.373489 -1.468152 -1.328394 22 1 0 -0.123509 1.308682 -1.850694 23 1 0 -0.185420 -1.402067 -1.739583 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591618 0.8761104 0.6616511 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 470.3124041632 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999459 0.029572 0.000236 -0.014403 Ang= 3.77 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) = -0.487691002628E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-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 0.010069278 -0.004118975 -0.007311715 2 1 0.000566518 -0.000145482 -0.000812106 3 6 0.006016479 0.003093167 -0.001719486 4 1 -0.000257023 -0.000393192 -0.000572374 5 6 -0.006622566 -0.012982716 0.006455876 6 1 -0.001250675 -0.000366123 -0.000978844 7 6 -0.018212510 -0.002526702 0.002493847 8 1 -0.000510727 0.002076640 -0.002677705 9 6 0.012378106 0.010192062 -0.001724709 10 6 -0.009534325 0.007165668 -0.001995235 11 6 -0.000230694 -0.004538681 -0.006499598 12 6 0.009800009 -0.000270058 -0.001614633 13 1 0.003248833 0.000978013 0.001205205 14 1 0.000927470 -0.002054465 0.001416071 15 6 -0.006631618 0.006195057 0.006078963 16 6 -0.004298692 0.007478074 0.005427509 17 8 -0.000614056 -0.009842093 -0.000071496 18 8 0.001072578 0.001828470 0.000390268 19 8 -0.001407463 0.001468613 0.000084061 20 1 0.000562236 0.000132212 -0.000119255 21 1 0.000087396 -0.000803989 -0.000038289 22 1 0.003429614 -0.001847022 0.001068673 23 1 0.001411832 -0.000718480 0.001514973 ------------------------------------------------------------------- Cartesian Forces: Max 0.018212510 RMS 0.005070772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013382700 RMS 0.002565184 Search for a saddle point. Step number 22 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08167 -0.00167 0.00385 0.01007 0.01202 Eigenvalues --- 0.01363 0.01447 0.01872 0.02000 0.02293 Eigenvalues --- 0.02486 0.02728 0.03073 0.03203 0.03431 Eigenvalues --- 0.03499 0.03687 0.03868 0.04138 0.04324 Eigenvalues --- 0.04386 0.04618 0.05022 0.05055 0.05626 Eigenvalues --- 0.06450 0.06508 0.06889 0.07131 0.08106 Eigenvalues --- 0.09005 0.09409 0.10729 0.11383 0.12691 Eigenvalues --- 0.12874 0.13938 0.17878 0.18548 0.22544 Eigenvalues --- 0.23128 0.25399 0.31385 0.36138 0.38772 Eigenvalues --- 0.39405 0.40067 0.40223 0.40610 0.41526 Eigenvalues --- 0.41664 0.41924 0.42581 0.44230 0.44490 Eigenvalues --- 0.46877 0.50607 0.77343 0.87687 0.92951 Eigenvalues --- 0.94982 1.12771 1.24329 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 D75 1 -0.58591 -0.57344 -0.19670 0.14586 -0.13267 D76 D44 D68 R12 D29 1 -0.12910 0.12679 0.11425 0.11164 -0.11024 RFO step: Lambda0=1.946931986D-04 Lambda=-5.12541000D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07556860 RMS(Int)= 0.00303852 Iteration 2 RMS(Cart)= 0.00366004 RMS(Int)= 0.00096917 Iteration 3 RMS(Cart)= 0.00000731 RMS(Int)= 0.00096916 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12970 0.00064 0.00000 -0.00207 -0.00207 2.12763 R2 2.87021 0.00396 0.00000 -0.00862 -0.00967 2.86054 R3 2.78403 0.01338 0.00000 0.10351 0.10257 2.88659 R4 2.12097 0.00072 0.00000 -0.00445 -0.00445 2.11652 R5 2.12729 0.00031 0.00000 -0.00050 -0.00050 2.12678 R6 2.81383 0.00527 0.00000 0.00177 0.00159 2.81542 R7 2.12251 0.00038 0.00000 0.00094 0.00094 2.12345 R8 2.08305 0.00085 0.00000 -0.00171 -0.00171 2.08134 R9 2.61136 0.01202 0.00000 0.04439 0.04469 2.65604 R10 4.13284 0.00116 0.00000 -0.07500 -0.07601 4.05682 R11 2.07820 0.00056 0.00000 0.00966 0.00966 2.08786 R12 2.65816 -0.00926 0.00000 -0.05530 -0.05455 2.60362 R13 4.01018 0.00531 0.00000 0.02469 0.02573 4.03591 R14 2.62690 0.00888 0.00000 0.02795 0.02908 2.65598 R15 2.08142 -0.00019 0.00000 -0.00079 -0.00079 2.08063 R16 2.08371 -0.00094 0.00000 -0.00716 -0.00716 2.07655 R17 2.65170 0.00578 0.00000 0.01683 0.01625 2.66795 R18 2.79104 0.00743 0.00000 -0.00564 -0.00564 2.78540 R19 2.06149 0.00079 0.00000 0.00498 0.00498 2.06647 R20 2.79647 0.01024 0.00000 -0.00402 -0.00444 2.79203 R21 2.06185 0.00315 0.00000 0.00531 0.00531 2.06716 R22 2.65767 0.00264 0.00000 0.02513 0.02557 2.68324 R23 2.30717 0.00196 0.00000 -0.00209 -0.00209 2.30508 R24 2.68799 -0.00601 0.00000 -0.03777 -0.03706 2.65093 R25 2.30521 0.00016 0.00000 0.00147 0.00147 2.30667 A1 1.90555 -0.00022 0.00000 0.00737 0.00816 1.91371 A2 1.86919 0.00171 0.00000 -0.00982 -0.00979 1.85940 A3 1.85636 -0.00065 0.00000 0.00893 0.00839 1.86475 A4 1.98435 -0.00303 0.00000 -0.02429 -0.02716 1.95720 A5 1.91137 0.00184 0.00000 0.01609 0.01656 1.92793 A6 1.93206 0.00046 0.00000 0.00336 0.00515 1.93721 A7 1.90912 -0.00079 0.00000 -0.00145 -0.00141 1.90770 A8 1.98995 0.00133 0.00000 -0.01588 -0.01802 1.97194 A9 1.91338 -0.00027 0.00000 0.00764 0.00886 1.92224 A10 1.87535 -0.00024 0.00000 0.01262 0.01399 1.88934 A11 1.85549 0.00016 0.00000 0.00138 0.00104 1.85653 A12 1.91544 -0.00027 0.00000 -0.00314 -0.00321 1.91222 A13 2.03707 0.00094 0.00000 0.02705 0.02592 2.06299 A14 2.08064 -0.00156 0.00000 -0.03951 -0.04071 2.03993 A15 1.64892 0.00020 0.00000 0.01783 0.01758 1.66650 A16 2.10480 0.00069 0.00000 -0.01254 -0.01287 2.09193 A17 1.67818 0.00043 0.00000 0.03146 0.03237 1.71055 A18 1.70960 -0.00079 0.00000 0.01925 0.01866 1.72826 A19 2.04836 -0.00191 0.00000 -0.04448 -0.04458 2.00377 A20 2.07254 0.00436 0.00000 0.07236 0.07221 2.14475 A21 1.66285 -0.00068 0.00000 0.02114 0.02064 1.68349 A22 2.11140 -0.00306 0.00000 -0.03530 -0.03482 2.07657 A23 1.68739 0.00062 0.00000 0.00547 0.00651 1.69391 A24 1.66011 0.00189 0.00000 -0.00307 -0.00541 1.65471 A25 2.07731 0.00029 0.00000 -0.03071 -0.03158 2.04573 A26 2.12374 -0.00370 0.00000 -0.05541 -0.05501 2.06874 A27 2.07255 0.00336 0.00000 0.08226 0.08210 2.15465 A28 2.05956 -0.00146 0.00000 0.00075 -0.00101 2.05854 A29 2.13180 -0.00128 0.00000 -0.06488 -0.06457 2.06722 A30 2.08473 0.00262 0.00000 0.05693 0.05633 2.14106 A31 1.85216 0.00099 0.00000 0.04194 0.03940 1.89156 A32 1.67964 0.00139 0.00000 -0.02665 -0.02489 1.65476 A33 1.54894 -0.00103 0.00000 0.01727 0.01834 1.56728 A34 1.87631 -0.00176 0.00000 -0.00371 -0.00430 1.87202 A35 2.21734 0.00040 0.00000 -0.02277 -0.02275 2.19459 A36 2.11682 0.00096 0.00000 0.01254 0.01262 2.12944 A37 1.90281 -0.00096 0.00000 -0.06796 -0.06926 1.83356 A38 1.76792 0.00106 0.00000 0.08706 0.08782 1.85574 A39 1.51302 0.00135 0.00000 0.00714 0.00612 1.51914 A40 1.86760 -0.00162 0.00000 -0.00519 -0.00400 1.86360 A41 2.20956 -0.00013 0.00000 -0.01451 -0.01470 2.19485 A42 2.08988 0.00112 0.00000 0.01073 0.00944 2.09932 A43 1.90703 -0.00164 0.00000 -0.00570 -0.00672 1.90030 A44 2.35377 -0.00020 0.00000 0.00198 0.00248 2.35625 A45 2.02239 0.00183 0.00000 0.00371 0.00422 2.02661 A46 1.89493 0.00208 0.00000 0.01041 0.01000 1.90493 A47 2.35449 0.00095 0.00000 0.00274 0.00294 2.35743 A48 2.03359 -0.00303 0.00000 -0.01318 -0.01297 2.02062 A49 1.87564 0.00300 0.00000 0.00114 0.00129 1.87693 D1 -0.13213 -0.00033 0.00000 -0.16259 -0.16257 -0.29469 D2 1.96780 -0.00031 0.00000 -0.15807 -0.15766 1.81013 D3 -2.16030 0.00008 0.00000 -0.16777 -0.16807 -2.32837 D4 -2.21797 -0.00038 0.00000 -0.13955 -0.13853 -2.35650 D5 -0.11804 -0.00036 0.00000 -0.13502 -0.13363 -0.25167 D6 2.03704 0.00003 0.00000 -0.14472 -0.14403 1.89301 D7 1.89393 -0.00020 0.00000 -0.13870 -0.13804 1.75589 D8 -2.28933 -0.00018 0.00000 -0.13417 -0.13314 -2.42247 D9 -0.13425 0.00021 0.00000 -0.14387 -0.14355 -0.27779 D10 1.33051 -0.00013 0.00000 0.05408 0.05371 1.38423 D11 -1.44645 -0.00050 0.00000 0.12844 0.12816 -1.31829 D12 3.06174 0.00061 0.00000 0.10332 0.10513 -3.11632 D13 -2.84628 -0.00110 0.00000 0.04151 0.04108 -2.80520 D14 0.65994 -0.00146 0.00000 0.11586 0.11552 0.77546 D15 -1.11505 -0.00036 0.00000 0.09075 0.09249 -1.02256 D16 -0.68618 -0.00057 0.00000 0.04726 0.04662 -0.63956 D17 2.82004 -0.00093 0.00000 0.12162 0.12107 2.94111 D18 1.04505 0.00017 0.00000 0.09651 0.09803 1.14308 D19 3.00524 0.00089 0.00000 0.09806 0.09862 3.10386 D20 -0.47006 -0.00166 0.00000 0.06732 0.06823 -0.40183 D21 1.25415 0.00091 0.00000 0.08871 0.08932 1.34347 D22 -1.15920 0.00058 0.00000 0.09506 0.09513 -1.06407 D23 1.64868 -0.00197 0.00000 0.06432 0.06475 1.71343 D24 -2.91029 0.00060 0.00000 0.08571 0.08584 -2.82446 D25 0.85126 0.00050 0.00000 0.10194 0.10235 0.95361 D26 -2.62403 -0.00206 0.00000 0.07120 0.07196 -2.55207 D27 -0.89983 0.00052 0.00000 0.09259 0.09305 -0.80677 D28 -0.60389 0.00024 0.00000 -0.05789 -0.05706 -0.66095 D29 2.66634 0.00117 0.00000 0.00255 0.00238 2.66872 D30 2.91677 -0.00016 0.00000 0.01133 0.01057 2.92734 D31 -0.09619 0.00077 0.00000 0.07177 0.07001 -0.02618 D32 1.13611 -0.00036 0.00000 -0.03502 -0.03616 1.09995 D33 -1.87685 0.00057 0.00000 0.02542 0.02328 -1.85357 D34 1.22166 -0.00047 0.00000 0.07450 0.07499 1.29665 D35 -3.13684 -0.00164 0.00000 0.07062 0.06983 -3.06701 D36 -1.01906 -0.00073 0.00000 0.08414 0.08335 -0.93571 D37 -3.01050 0.00057 0.00000 0.10943 0.11019 -2.90030 D38 -1.08581 -0.00059 0.00000 0.10555 0.10503 -0.98079 D39 1.03197 0.00032 0.00000 0.11907 0.11855 1.15052 D40 -0.87878 0.00122 0.00000 0.10794 0.10953 -0.76925 D41 1.04590 0.00005 0.00000 0.10407 0.10436 1.15027 D42 -3.11950 0.00096 0.00000 0.11758 0.11788 -3.00161 D43 0.57659 0.00100 0.00000 -0.00790 -0.00727 0.56932 D44 -2.71523 0.00087 0.00000 -0.03078 -0.03018 -2.74542 D45 -2.91116 -0.00135 0.00000 -0.04054 -0.03959 -2.95075 D46 0.08021 -0.00148 0.00000 -0.06343 -0.06250 0.01770 D47 -1.14922 -0.00006 0.00000 -0.04332 -0.04217 -1.19139 D48 1.84215 -0.00019 0.00000 -0.06620 -0.06508 1.77707 D49 -0.96622 -0.00274 0.00000 0.05380 0.05243 -0.91379 D50 -2.93149 -0.00107 0.00000 0.04431 0.04601 -2.88548 D51 1.26286 -0.00253 0.00000 0.02783 0.02769 1.29055 D52 -3.03258 -0.00077 0.00000 0.09442 0.09298 -2.93960 D53 1.28532 0.00090 0.00000 0.08493 0.08656 1.37189 D54 -0.80351 -0.00056 0.00000 0.06845 0.06825 -0.73526 D55 1.12034 0.00188 0.00000 0.13013 0.12848 1.24883 D56 -0.84494 0.00355 0.00000 0.12064 0.12207 -0.72287 D57 -2.93377 0.00209 0.00000 0.10416 0.10375 -2.83002 D58 -0.03184 0.00050 0.00000 0.02224 0.02251 -0.00932 D59 2.98470 -0.00069 0.00000 -0.04566 -0.04900 2.93570 D60 -3.02765 0.00124 0.00000 0.05608 0.05915 -2.96850 D61 -0.01111 0.00005 0.00000 -0.01182 -0.01236 -0.02347 D62 -0.15147 0.00150 0.00000 -0.10413 -0.10308 -0.25455 D63 1.74726 0.00154 0.00000 -0.03674 -0.03566 1.71159 D64 -1.90322 0.00054 0.00000 -0.05102 -0.05027 -1.95349 D65 -1.93357 0.00022 0.00000 -0.08934 -0.08881 -2.02237 D66 -0.03484 0.00025 0.00000 -0.02195 -0.02139 -0.05623 D67 2.59787 -0.00075 0.00000 -0.03623 -0.03600 2.56187 D68 1.61013 0.00112 0.00000 -0.05664 -0.05715 1.55299 D69 -2.77432 0.00116 0.00000 0.01075 0.01027 -2.76406 D70 -0.14161 0.00015 0.00000 -0.00353 -0.00434 -0.14595 D71 -1.83406 -0.00167 0.00000 0.00217 0.00393 -1.83013 D72 1.32952 -0.00105 0.00000 0.00418 0.00574 1.33526 D73 0.07023 -0.00048 0.00000 0.03641 0.03599 0.10622 D74 -3.04938 0.00014 0.00000 0.03842 0.03780 -3.01157 D75 2.83763 -0.00143 0.00000 -0.00353 -0.00384 2.83379 D76 -0.28197 -0.00081 0.00000 -0.00151 -0.00203 -0.28400 D77 1.97947 -0.00081 0.00000 -0.03845 -0.03939 1.94008 D78 -1.16441 -0.00134 0.00000 -0.04354 -0.04438 -1.20879 D79 -0.01232 0.00037 0.00000 0.00151 0.00153 -0.01080 D80 3.12698 -0.00015 0.00000 -0.00358 -0.00346 3.12352 D81 -2.68661 0.00165 0.00000 0.02296 0.02326 -2.66335 D82 0.45270 0.00113 0.00000 0.01787 0.01827 0.47097 D83 0.05597 -0.00055 0.00000 0.02113 0.02081 0.07678 D84 -3.08382 -0.00014 0.00000 0.02514 0.02474 -3.05908 D85 -0.07727 0.00054 0.00000 -0.03521 -0.03486 -0.11213 D86 3.04692 0.00009 0.00000 -0.03664 -0.03612 3.01080 Item Value Threshold Converged? Maximum Force 0.013383 0.000450 NO RMS Force 0.002565 0.000300 NO Maximum Displacement 0.276881 0.001800 NO RMS Displacement 0.075880 0.001200 NO Predicted change in Energy=-3.507713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.594977 1.156956 1.448970 2 1 0 -3.954681 1.172031 0.382189 3 6 0 -2.597514 2.274779 1.665598 4 1 0 -2.228220 2.642377 0.668040 5 6 0 -4.834460 1.313094 2.327959 6 1 0 -5.464199 0.426394 2.501949 7 6 0 -3.173037 3.432699 2.405642 8 1 0 -2.460086 4.250778 2.613329 9 6 0 -4.524280 3.699031 2.444096 10 6 0 -5.397532 2.598281 2.409975 11 6 0 -3.768430 1.293070 4.191246 12 6 0 -3.112519 2.534129 4.342179 13 1 0 -4.851609 4.726822 2.664895 14 1 0 -6.471715 2.686365 2.624155 15 6 0 -3.968677 3.365858 5.212909 16 6 0 -4.981181 1.334787 5.027957 17 8 0 -5.128435 2.624129 5.560677 18 8 0 -3.891976 4.491356 5.676882 19 8 0 -5.831513 0.523746 5.358269 20 1 0 -1.696241 1.888093 2.214086 21 1 0 -3.109153 0.161312 1.613580 22 1 0 -2.030332 2.692103 4.319375 23 1 0 -3.293797 0.350376 3.905141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125893 0.000000 3 C 1.513733 2.169123 0.000000 4 H 2.164336 2.285671 1.125446 0.000000 5 C 1.527520 2.140077 2.523388 3.363749 0.000000 6 H 2.266380 2.707029 3.511965 4.329592 1.101400 7 C 2.504448 3.133041 1.489856 2.129918 2.694269 8 H 3.495060 4.085399 2.195827 2.534733 3.788017 9 C 2.883752 3.310835 2.519321 3.089140 2.408816 10 C 2.500030 2.868435 2.915279 3.616742 1.405518 11 C 2.751126 3.815528 2.951897 4.075029 2.146779 12 C 3.240375 4.271542 2.737988 3.780609 2.917720 13 H 3.975114 4.318768 3.477363 3.900578 3.430358 14 H 3.463491 3.695278 4.012190 4.672855 2.157362 15 C 4.380198 5.305556 3.956508 4.920208 3.645045 16 C 3.842178 4.760604 4.227400 5.319536 2.704068 17 O 4.627118 5.504818 4.658245 5.687660 3.500814 18 O 5.392743 6.249450 4.762273 5.592433 4.712209 19 O 4.548150 5.357625 5.211591 6.282560 3.286330 20 H 2.173744 2.994852 1.123680 1.800612 3.192492 21 H 1.120013 1.803550 2.175137 2.797457 2.193997 22 H 3.611650 4.638445 2.745612 3.657032 3.705474 23 H 2.602703 3.677373 3.033758 4.107012 2.405820 6 7 8 9 10 6 H 0.000000 7 C 3.781080 0.000000 8 H 4.864465 1.104847 0.000000 9 C 3.405430 1.377776 2.143352 0.000000 10 C 2.174856 2.375847 3.376491 1.405484 0.000000 11 C 2.545679 2.849718 3.598559 3.067979 2.744172 12 C 3.655051 2.135712 2.522196 2.636813 2.993128 13 H 4.346895 2.135314 2.438987 1.101022 2.212171 14 H 2.477396 3.389106 4.305888 2.202367 1.098864 15 C 4.269231 2.918605 3.133168 2.843593 3.238401 16 C 2.727489 3.814073 4.548555 3.531961 2.936596 17 O 3.781348 3.798896 4.295688 3.351641 3.162279 18 O 5.392217 3.512640 3.390213 3.387992 4.064864 19 O 2.881485 4.924176 5.726428 4.503743 3.631043 20 H 4.051782 2.145560 2.514982 3.366037 3.773896 21 H 2.530951 3.366514 4.259639 3.899717 3.436530 22 H 4.497546 2.348751 2.350478 3.278772 3.872034 23 H 2.585609 3.429839 4.192492 3.855157 3.422616 11 12 13 14 15 11 C 0.000000 12 C 1.411818 0.000000 13 H 3.910713 3.262762 0.000000 14 H 3.421227 3.776107 2.605738 0.000000 15 C 2.319557 1.477481 3.020623 3.664500 0.000000 16 C 1.473971 2.323922 4.136031 3.134760 2.276976 17 O 2.344498 2.357277 3.589360 3.229774 1.419910 18 O 3.528656 2.493937 3.169922 4.385452 1.219795 19 O 2.492009 3.530865 5.087270 3.544314 3.401307 20 H 2.925267 2.636662 4.268249 4.859069 4.042362 21 H 2.891347 3.616010 4.998529 4.324810 4.895208 22 H 2.234882 1.093894 3.851881 4.753913 2.238198 23 H 1.093529 2.234422 4.808146 4.146919 3.355421 16 17 18 19 20 16 C 0.000000 17 O 1.402810 0.000000 18 O 3.401676 2.242515 0.000000 19 O 1.220638 2.224162 4.427781 0.000000 20 H 4.360602 4.849884 4.856870 5.371015 0.000000 21 H 4.066879 5.071740 5.989367 4.643845 2.310563 22 H 3.324441 3.338217 2.923329 4.497783 2.278221 23 H 2.253230 3.358072 4.543633 2.929443 2.788625 21 22 23 21 H 0.000000 22 H 3.858767 0.000000 23 H 2.306749 2.692883 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398543 -0.928702 -0.292341 2 1 0 -3.285019 -1.148895 0.365922 3 6 0 -2.410893 0.531528 -0.691043 4 1 0 -3.434492 0.959895 -0.502959 5 6 0 -1.155175 -1.294160 0.516234 6 1 0 -0.872055 -2.356388 0.584028 7 6 0 -1.417768 1.348413 0.061335 8 1 0 -1.375024 2.412598 -0.232557 9 6 0 -0.919046 0.974706 1.290109 10 6 0 -0.773441 -0.401959 1.532963 11 6 0 0.252158 -0.705383 -0.994201 12 6 0 0.300195 0.705103 -1.032293 13 1 0 -0.507433 1.754246 1.949762 14 1 0 -0.215893 -0.796804 2.393625 15 6 0 1.476089 1.113412 -0.236362 16 6 0 1.436182 -1.163197 -0.245148 17 8 0 2.108084 -0.048928 0.279092 18 8 0 1.995217 2.179118 0.051175 19 8 0 1.945037 -2.247929 -0.011948 20 1 0 -2.222939 0.632904 -1.794245 21 1 0 -2.495543 -1.582333 -1.196657 22 1 0 -0.056352 1.334896 -1.852561 23 1 0 -0.260491 -1.346785 -1.716420 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2642600 0.8607838 0.6536968 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 469.3488275789 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.013650 0.000083 0.008009 Ang= 1.81 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) = -0.464009773956E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022257621 -0.002186662 0.012521729 2 1 0.000180229 -0.000334402 0.000838631 3 6 0.000422612 0.001130068 0.000366051 4 1 -0.000328806 0.000397937 -0.000018636 5 6 0.018234026 0.008335511 -0.013915328 6 1 0.002452703 -0.000175091 -0.002055929 7 6 0.024698746 0.003202714 0.003241332 8 1 0.000675572 0.000889413 -0.001131470 9 6 -0.024427772 -0.009403856 -0.002268415 10 6 0.006802849 -0.001786544 0.002247129 11 6 0.004327822 -0.003879554 -0.009359298 12 6 0.009572987 -0.006019670 -0.007199856 13 1 -0.005676413 -0.002158394 -0.000603781 14 1 -0.000128896 0.004564329 0.000022674 15 6 -0.010598715 0.003671236 0.005103300 16 6 -0.006884933 -0.002475667 0.004075769 17 8 0.007059862 0.009466513 0.003974686 18 8 -0.000836835 0.000296195 0.000474328 19 8 -0.003174386 -0.003295577 -0.000972127 20 1 0.000092566 -0.000019551 -0.000114989 21 1 -0.001259843 0.000338817 0.001572930 22 1 0.000773209 -0.000522013 0.000978694 23 1 0.000281036 -0.000035751 0.002222576 ------------------------------------------------------------------- Cartesian Forces: Max 0.024698746 RMS 0.007034149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022813908 RMS 0.003449116 Search for a saddle point. Step number 23 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08221 -0.00875 0.00447 0.01009 0.01208 Eigenvalues --- 0.01351 0.01429 0.01876 0.02046 0.02354 Eigenvalues --- 0.02493 0.02746 0.03094 0.03271 0.03434 Eigenvalues --- 0.03517 0.03689 0.03860 0.04132 0.04311 Eigenvalues --- 0.04433 0.04652 0.05006 0.05047 0.05624 Eigenvalues --- 0.06467 0.06566 0.06953 0.07162 0.08126 Eigenvalues --- 0.09113 0.09484 0.10685 0.11572 0.12765 Eigenvalues --- 0.12855 0.14052 0.17697 0.18559 0.22512 Eigenvalues --- 0.24292 0.26157 0.31379 0.36302 0.38764 Eigenvalues --- 0.39381 0.40072 0.40223 0.40610 0.41553 Eigenvalues --- 0.41672 0.41918 0.42425 0.44219 0.44587 Eigenvalues --- 0.46915 0.50500 0.77065 0.87617 0.92959 Eigenvalues --- 0.94776 1.12656 1.24472 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 D75 1 -0.57955 -0.57647 -0.19691 0.14230 -0.13492 D76 D44 R12 D29 D43 1 -0.13161 0.12419 0.11423 -0.10837 0.10453 RFO step: Lambda0=1.636459252D-04 Lambda=-1.20618318D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.842 Iteration 1 RMS(Cart)= 0.06206302 RMS(Int)= 0.00216834 Iteration 2 RMS(Cart)= 0.00277272 RMS(Int)= 0.00056796 Iteration 3 RMS(Cart)= 0.00000422 RMS(Int)= 0.00056794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12763 -0.00086 0.00000 0.00577 0.00577 2.13340 R2 2.86054 0.00497 0.00000 0.02012 0.02010 2.88064 R3 2.88659 -0.02281 0.00000 -0.13329 -0.13314 2.75345 R4 2.11652 -0.00062 0.00000 0.00233 0.00233 2.11885 R5 2.12678 0.00004 0.00000 -0.00132 -0.00132 2.12546 R6 2.81542 -0.00193 0.00000 0.00065 0.00095 2.81637 R7 2.12345 0.00002 0.00000 0.00144 0.00144 2.12489 R8 2.08134 -0.00159 0.00000 0.00254 0.00254 2.08388 R9 2.65604 -0.00483 0.00000 -0.00878 -0.00954 2.64650 R10 4.05682 0.00028 0.00000 -0.00713 -0.00712 4.04970 R11 2.08786 0.00088 0.00000 -0.00259 -0.00259 2.08527 R12 2.60362 0.01987 0.00000 0.07823 0.07868 2.68230 R13 4.03591 -0.00037 0.00000 0.13778 0.13787 4.17378 R14 2.65598 -0.01313 0.00000 -0.03000 -0.03040 2.62558 R15 2.08063 -0.00045 0.00000 -0.00385 -0.00385 2.07678 R16 2.07655 0.00050 0.00000 0.00160 0.00160 2.07815 R17 2.66795 0.00248 0.00000 -0.00287 -0.00292 2.66503 R18 2.78540 0.01030 0.00000 0.01458 0.01449 2.79989 R19 2.06647 -0.00043 0.00000 0.00050 0.00050 2.06697 R20 2.79203 0.01089 0.00000 0.01900 0.01899 2.81103 R21 2.06716 0.00067 0.00000 -0.00133 -0.00133 2.06583 R22 2.68324 -0.00512 0.00000 -0.03000 -0.02986 2.65338 R23 2.30508 0.00040 0.00000 0.00225 0.00225 2.30733 R24 2.65093 0.00765 0.00000 0.03239 0.03249 2.68342 R25 2.30667 0.00414 0.00000 -0.00024 -0.00024 2.30643 A1 1.91371 -0.00078 0.00000 -0.02082 -0.02061 1.89310 A2 1.85940 -0.00165 0.00000 0.00026 0.00163 1.86103 A3 1.86475 0.00089 0.00000 -0.00283 -0.00323 1.86152 A4 1.95720 0.00396 0.00000 0.00931 0.00722 1.96442 A5 1.92793 -0.00068 0.00000 -0.00035 0.00046 1.92839 A6 1.93721 -0.00191 0.00000 0.01321 0.01307 1.95027 A7 1.90770 0.00043 0.00000 0.00108 0.00236 1.91006 A8 1.97194 -0.00259 0.00000 -0.00003 -0.00133 1.97061 A9 1.92224 0.00122 0.00000 -0.00389 -0.00442 1.91782 A10 1.88934 0.00124 0.00000 0.00725 0.00688 1.89621 A11 1.85653 -0.00032 0.00000 -0.00055 -0.00074 1.85579 A12 1.91222 0.00015 0.00000 -0.00367 -0.00253 1.90970 A13 2.06299 -0.00239 0.00000 -0.00559 -0.00535 2.05764 A14 2.03993 0.00313 0.00000 0.01053 0.01026 2.05019 A15 1.66650 -0.00094 0.00000 0.00634 0.00570 1.67220 A16 2.09193 -0.00112 0.00000 -0.01304 -0.01294 2.07900 A17 1.71055 -0.00036 0.00000 -0.00739 -0.00711 1.70344 A18 1.72826 0.00217 0.00000 0.01985 0.01949 1.74775 A19 2.00377 0.00247 0.00000 0.01346 0.01517 2.01894 A20 2.14475 -0.00610 0.00000 -0.04445 -0.04537 2.09938 A21 1.68349 -0.00176 0.00000 -0.05946 -0.06072 1.62277 A22 2.07657 0.00366 0.00000 0.02875 0.02775 2.10432 A23 1.69391 0.00089 0.00000 0.06308 0.06315 1.75705 A24 1.65471 0.00077 0.00000 0.00491 0.00330 1.65801 A25 2.04573 -0.00090 0.00000 0.02034 0.02031 2.06604 A26 2.06874 0.00650 0.00000 0.06342 0.06323 2.13196 A27 2.15465 -0.00558 0.00000 -0.08710 -0.08688 2.06777 A28 2.05854 0.00294 0.00000 -0.00827 -0.00960 2.04895 A29 2.06722 0.00346 0.00000 0.07068 0.07140 2.13862 A30 2.14106 -0.00614 0.00000 -0.06109 -0.06047 2.08059 A31 1.89156 0.00012 0.00000 0.03453 0.03454 1.92610 A32 1.65476 0.00059 0.00000 -0.03613 -0.03611 1.61865 A33 1.56728 0.00016 0.00000 0.01207 0.01218 1.57947 A34 1.87202 -0.00090 0.00000 0.00511 0.00541 1.87743 A35 2.19459 0.00016 0.00000 -0.01212 -0.01265 2.18195 A36 2.12944 0.00040 0.00000 0.00102 0.00116 2.13060 A37 1.83356 -0.00113 0.00000 -0.04139 -0.04158 1.79198 A38 1.85574 0.00029 0.00000 0.00280 0.00267 1.85841 A39 1.51914 0.00082 0.00000 0.03154 0.03172 1.55087 A40 1.86360 -0.00046 0.00000 -0.00747 -0.00786 1.85575 A41 2.19485 0.00085 0.00000 0.01475 0.01522 2.21008 A42 2.09932 -0.00037 0.00000 -0.00401 -0.00415 2.09517 A43 1.90030 0.00123 0.00000 0.01359 0.01328 1.91358 A44 2.35625 0.00044 0.00000 -0.01264 -0.01258 2.34367 A45 2.02661 -0.00167 0.00000 -0.00107 -0.00102 2.02559 A46 1.90493 -0.00174 0.00000 -0.00933 -0.00974 1.89519 A47 2.35743 -0.00072 0.00000 -0.00144 -0.00131 2.35612 A48 2.02062 0.00245 0.00000 0.01113 0.01126 2.03188 A49 1.87693 0.00197 0.00000 0.00063 0.00042 1.87736 D1 -0.29469 0.00070 0.00000 -0.13216 -0.13249 -0.42718 D2 1.81013 0.00087 0.00000 -0.12222 -0.12297 1.68717 D3 -2.32837 0.00014 0.00000 -0.12989 -0.13043 -2.45880 D4 -2.35650 0.00080 0.00000 -0.12470 -0.12554 -2.48204 D5 -0.25167 0.00097 0.00000 -0.11476 -0.11602 -0.36769 D6 1.89301 0.00024 0.00000 -0.12243 -0.12348 1.76953 D7 1.75589 0.00091 0.00000 -0.14846 -0.14842 1.60746 D8 -2.42247 0.00108 0.00000 -0.13851 -0.13890 -2.56137 D9 -0.27779 0.00034 0.00000 -0.14619 -0.14636 -0.42415 D10 1.38423 -0.00028 0.00000 0.08229 0.08235 1.46658 D11 -1.31829 0.00089 0.00000 0.10454 0.10407 -1.21422 D12 -3.11632 -0.00175 0.00000 0.07617 0.07623 -3.04009 D13 -2.80520 -0.00001 0.00000 0.06234 0.06231 -2.74289 D14 0.77546 0.00116 0.00000 0.08459 0.08404 0.85950 D15 -1.02256 -0.00147 0.00000 0.05622 0.05619 -0.96637 D16 -0.63956 0.00060 0.00000 0.07867 0.07843 -0.56113 D17 2.94111 0.00176 0.00000 0.10092 0.10016 3.04126 D18 1.14308 -0.00087 0.00000 0.07255 0.07231 1.21539 D19 3.10386 0.00023 0.00000 0.11184 0.11069 -3.06864 D20 -0.40183 0.00124 0.00000 0.11216 0.11016 -0.29167 D21 1.34347 -0.00041 0.00000 0.06771 0.06743 1.41089 D22 -1.06407 -0.00003 0.00000 0.11823 0.11762 -0.94645 D23 1.71343 0.00098 0.00000 0.11854 0.11709 1.83053 D24 -2.82446 -0.00067 0.00000 0.07409 0.07436 -2.75010 D25 0.95361 0.00035 0.00000 0.11961 0.11918 1.07279 D26 -2.55207 0.00136 0.00000 0.11992 0.11865 -2.43342 D27 -0.80677 -0.00029 0.00000 0.07547 0.07591 -0.73086 D28 -0.66095 -0.00036 0.00000 0.00689 0.00750 -0.65345 D29 2.66872 -0.00117 0.00000 0.00622 0.00650 2.67522 D30 2.92734 0.00114 0.00000 0.02744 0.02740 2.95474 D31 -0.02618 0.00032 0.00000 0.02676 0.02640 0.00022 D32 1.09995 0.00055 0.00000 0.02777 0.02781 1.12776 D33 -1.85357 -0.00026 0.00000 0.02710 0.02681 -1.82676 D34 1.29665 0.00181 0.00000 0.03690 0.03702 1.33367 D35 -3.06701 0.00109 0.00000 0.03578 0.03531 -3.03170 D36 -0.93571 0.00154 0.00000 0.03621 0.03584 -0.89987 D37 -2.90030 -0.00092 0.00000 0.03112 0.03138 -2.86892 D38 -0.98079 -0.00164 0.00000 0.03000 0.02967 -0.95111 D39 1.15052 -0.00119 0.00000 0.03043 0.03021 1.18072 D40 -0.76925 -0.00162 0.00000 0.02071 0.02098 -0.74827 D41 1.15027 -0.00234 0.00000 0.01958 0.01928 1.16954 D42 -3.00161 -0.00189 0.00000 0.02002 0.01981 -2.98181 D43 0.56932 -0.00147 0.00000 -0.03050 -0.03105 0.53826 D44 -2.74542 -0.00194 0.00000 -0.05995 -0.06047 -2.80588 D45 -2.95075 -0.00076 0.00000 -0.03403 -0.03509 -2.98585 D46 0.01770 -0.00123 0.00000 -0.06348 -0.06451 -0.04681 D47 -1.19139 0.00142 0.00000 0.04742 0.04718 -1.14421 D48 1.77707 0.00095 0.00000 0.01797 0.01776 1.79483 D49 -0.91379 0.00147 0.00000 0.03961 0.03943 -0.87436 D50 -2.88548 0.00236 0.00000 0.06471 0.06456 -2.82093 D51 1.29055 0.00246 0.00000 0.05882 0.05836 1.34891 D52 -2.93960 -0.00088 0.00000 0.02553 0.02620 -2.91340 D53 1.37189 0.00000 0.00000 0.05063 0.05133 1.42322 D54 -0.73526 0.00010 0.00000 0.04474 0.04513 -0.69013 D55 1.24883 -0.00492 0.00000 -0.01542 -0.01550 1.23333 D56 -0.72287 -0.00404 0.00000 0.00968 0.00963 -0.71324 D57 -2.83002 -0.00394 0.00000 0.00379 0.00343 -2.82659 D58 -0.00932 -0.00172 0.00000 -0.05149 -0.05079 -0.06011 D59 2.93570 0.00030 0.00000 -0.03536 -0.03484 2.90086 D60 -2.96850 -0.00255 0.00000 -0.03740 -0.03821 -3.00671 D61 -0.02347 -0.00054 0.00000 -0.02127 -0.02226 -0.04574 D62 -0.25455 0.00028 0.00000 -0.02992 -0.03010 -0.28465 D63 1.71159 -0.00009 0.00000 -0.04805 -0.04770 1.66390 D64 -1.95349 -0.00022 0.00000 -0.04433 -0.04415 -1.99764 D65 -2.02237 -0.00006 0.00000 -0.00469 -0.00492 -2.02729 D66 -0.05623 -0.00043 0.00000 -0.02282 -0.02251 -0.07874 D67 2.56187 -0.00056 0.00000 -0.01910 -0.01896 2.54291 D68 1.55299 0.00067 0.00000 0.00828 0.00786 1.56085 D69 -2.76406 0.00031 0.00000 -0.00985 -0.00973 -2.77378 D70 -0.14595 0.00017 0.00000 -0.00613 -0.00618 -0.15214 D71 -1.83013 -0.00074 0.00000 -0.02845 -0.02831 -1.85844 D72 1.33526 -0.00053 0.00000 -0.04897 -0.04889 1.28637 D73 0.10622 -0.00059 0.00000 -0.00370 -0.00355 0.10267 D74 -3.01157 -0.00037 0.00000 -0.02422 -0.02413 -3.03571 D75 2.83379 -0.00135 0.00000 -0.02012 -0.02010 2.81369 D76 -0.28400 -0.00113 0.00000 -0.04063 -0.04069 -0.32469 D77 1.94008 -0.00025 0.00000 -0.00849 -0.00849 1.93159 D78 -1.20879 -0.00093 0.00000 -0.03128 -0.03134 -1.24012 D79 -0.01080 0.00111 0.00000 0.04037 0.04053 0.02974 D80 3.12352 0.00043 0.00000 0.01758 0.01769 3.14121 D81 -2.66335 0.00079 0.00000 0.03005 0.03017 -2.63317 D82 0.47097 0.00011 0.00000 0.00725 0.00733 0.47830 D83 0.07678 -0.00128 0.00000 -0.04249 -0.04258 0.03420 D84 -3.05908 -0.00075 0.00000 -0.02447 -0.02431 -3.08339 D85 -0.11213 0.00110 0.00000 0.02916 0.02913 -0.08300 D86 3.01080 0.00089 0.00000 0.04512 0.04525 3.05605 Item Value Threshold Converged? Maximum Force 0.022814 0.000450 NO RMS Force 0.003449 0.000300 NO Maximum Displacement 0.224928 0.001800 NO RMS Displacement 0.062009 0.001200 NO Predicted change in Energy=-8.351494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.654306 1.170799 1.469660 2 1 0 -4.027621 1.266612 0.408541 3 6 0 -2.596983 2.242658 1.708174 4 1 0 -2.137955 2.540835 0.725606 5 6 0 -4.815223 1.328443 2.335947 6 1 0 -5.439312 0.440027 2.529009 7 6 0 -3.145139 3.461699 2.367446 8 1 0 -2.434370 4.295773 2.497028 9 6 0 -4.544881 3.696270 2.388097 10 6 0 -5.397894 2.599776 2.410220 11 6 0 -3.717059 1.308687 4.176094 12 6 0 -3.073619 2.547472 4.376748 13 1 0 -4.968130 4.693221 2.574423 14 1 0 -6.459376 2.750479 2.654972 15 6 0 -3.978255 3.353635 5.239582 16 6 0 -4.951584 1.308074 4.995361 17 8 0 -5.111447 2.594962 5.573958 18 8 0 -3.925254 4.476834 5.715414 19 8 0 -5.808466 0.481561 5.264197 20 1 0 -1.761526 1.823335 2.333112 21 1 0 -3.203882 0.148055 1.560789 22 1 0 -1.995413 2.726820 4.396026 23 1 0 -3.216871 0.382541 3.878694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.128945 0.000000 3 C 1.524370 2.165280 0.000000 4 H 2.174841 2.301089 1.124747 0.000000 5 C 1.457064 2.083035 2.480016 3.351247 0.000000 6 H 2.200567 2.678153 3.464403 4.308668 1.102743 7 C 2.512667 3.071561 1.490361 2.134959 2.709419 8 H 3.508447 4.009495 2.205451 2.511097 3.807816 9 C 2.831017 3.176388 2.523805 3.145187 2.383780 10 C 2.442689 2.767977 2.909554 3.669959 1.400468 11 C 2.710671 3.780565 2.866619 3.989690 2.143011 12 C 3.268576 4.277544 2.727889 3.769131 2.946877 13 H 3.918431 4.161401 3.518236 4.007590 3.376683 14 H 3.430565 3.627913 4.009039 4.737202 2.197090 15 C 4.368299 5.262800 3.951332 4.941997 3.637721 16 C 3.759301 4.679139 4.150083 5.259944 2.662985 17 O 4.582223 5.442493 4.625034 5.687803 3.489489 18 O 5.387923 6.203137 4.776381 5.642758 4.703744 19 O 4.417462 5.231168 5.104938 6.189674 3.205993 20 H 2.180360 3.024748 1.124441 1.800162 3.093541 21 H 1.121245 1.804824 2.185729 2.749387 2.142570 22 H 3.706312 4.707666 2.796578 3.677893 3.761744 23 H 2.572187 3.671629 2.924971 3.970423 2.414442 6 7 8 9 10 6 H 0.000000 7 C 3.797345 0.000000 8 H 4.888505 1.103479 0.000000 9 C 3.379790 1.419411 2.196708 0.000000 10 C 2.163409 2.412394 3.415613 1.389395 0.000000 11 C 2.536457 2.869453 3.658857 3.095606 2.758700 12 C 3.667692 2.208669 2.645476 2.727468 3.045032 13 H 4.279455 2.209702 2.565910 1.098986 2.143402 14 H 2.528752 3.401863 4.314343 2.151984 1.099709 15 C 4.239222 2.992478 3.285241 2.927359 3.254069 16 C 2.659751 3.848022 4.637281 3.559032 2.924147 17 O 3.744723 3.859964 4.418936 3.418126 3.176683 18 O 5.361097 3.584406 3.551552 3.473364 4.076312 19 O 2.760299 4.936162 5.795685 4.494769 3.577791 20 H 3.934213 2.144715 2.567594 3.355291 3.719137 21 H 2.453538 3.410921 4.321141 3.882338 3.397963 22 H 4.536036 2.444802 2.502097 3.386946 3.941629 23 H 2.600808 3.430777 4.223115 3.868629 3.439391 11 12 13 14 15 11 C 0.000000 12 C 1.410271 0.000000 13 H 3.947861 3.382571 0.000000 14 H 3.451505 3.803824 2.450419 0.000000 15 C 2.319708 1.487531 3.142836 3.633176 0.000000 16 C 1.481638 2.333568 4.161783 3.135505 2.278449 17 O 2.356448 2.363961 3.663392 3.218941 1.404106 18 O 3.528457 2.497949 3.316661 4.332249 1.220984 19 O 2.498417 3.540472 5.067458 3.518484 3.405743 20 H 2.735973 2.534247 4.310080 4.799270 3.962735 21 H 2.906929 3.701863 4.979815 4.309071 4.940538 22 H 2.241325 1.093191 4.002751 4.791534 2.244136 23 H 1.093792 2.226096 4.832184 4.197437 3.355461 16 17 18 19 20 16 C 0.000000 17 O 1.420004 0.000000 18 O 3.407766 2.229015 0.000000 19 O 1.220510 2.246831 4.439853 0.000000 20 H 4.186828 4.724453 4.812768 5.173909 0.000000 21 H 4.024473 5.072641 6.043146 4.539858 2.341674 22 H 3.333315 3.333854 2.920209 4.509355 2.264200 23 H 2.261147 3.370185 4.542971 2.940372 2.565685 21 22 23 21 H 0.000000 22 H 4.018581 0.000000 23 H 2.329772 2.693555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363520 -0.905002 -0.264784 2 1 0 -3.242497 -1.046637 0.429374 3 6 0 -2.352914 0.542973 -0.741191 4 1 0 -3.392872 0.966304 -0.675373 5 6 0 -1.170656 -1.251473 0.496838 6 1 0 -0.887458 -2.315577 0.556201 7 6 0 -1.435153 1.408182 0.052727 8 1 0 -1.445427 2.480693 -0.206657 9 6 0 -0.960769 0.976224 1.318862 10 6 0 -0.790241 -0.386351 1.530355 11 6 0 0.229994 -0.669454 -1.017075 12 6 0 0.349324 0.735067 -1.061175 13 1 0 -0.551664 1.676774 2.060234 14 1 0 -0.216597 -0.726027 2.404948 15 6 0 1.526822 1.081284 -0.220710 16 6 0 1.384740 -1.192540 -0.250137 17 8 0 2.113696 -0.093488 0.276285 18 8 0 2.076223 2.127204 0.087530 19 8 0 1.817616 -2.304378 0.006924 20 1 0 -2.062022 0.586358 -1.826487 21 1 0 -2.521197 -1.601439 -1.129251 22 1 0 0.054255 1.389128 -1.885921 23 1 0 -0.300561 -1.277754 -1.755223 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2526394 0.8638340 0.6581781 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 469.2426683434 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.001263 0.004466 0.011078 Ang= -1.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.452447586578E-01 A.U. after 15 cycles NFock= 14 Conv=0.78D-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 0.022394282 -0.002349951 -0.017479959 2 1 0.001705993 -0.001445332 -0.001510142 3 6 0.001702462 0.000272354 -0.000410787 4 1 -0.001042011 -0.000053101 -0.000317192 5 6 -0.026635365 0.003160567 0.012695750 6 1 -0.000072127 -0.001427352 0.000208655 7 6 -0.026168128 0.004819106 0.003182638 8 1 -0.002942359 -0.001273897 0.002260291 9 6 0.028855283 0.000810053 0.002314931 10 6 0.000389160 -0.003911299 0.003649579 11 6 0.002999819 -0.002158592 0.000461930 12 6 -0.002091277 -0.000810974 -0.006676589 13 1 0.004197738 0.002679964 -0.001064314 14 1 -0.000985649 -0.002985222 -0.000687844 15 6 0.002095948 0.004795574 0.002035844 16 6 -0.003496026 0.005922014 0.003872059 17 8 -0.000351197 -0.009327176 -0.001175774 18 8 -0.000230014 0.001361453 -0.000243157 19 8 -0.000129952 0.001591543 0.000058498 20 1 0.000386731 -0.000061961 -0.001211010 21 1 0.001251611 0.000252551 0.000839375 22 1 -0.000922702 0.000726848 -0.002719364 23 1 -0.000912218 -0.000587171 0.001916583 ------------------------------------------------------------------- Cartesian Forces: Max 0.028855283 RMS 0.007235183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026667158 RMS 0.003533936 Search for a saddle point. Step number 24 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08275 -0.00868 0.00427 0.01011 0.01252 Eigenvalues --- 0.01357 0.01460 0.01874 0.02063 0.02397 Eigenvalues --- 0.02499 0.02795 0.03103 0.03402 0.03474 Eigenvalues --- 0.03552 0.03682 0.03848 0.04140 0.04302 Eigenvalues --- 0.04491 0.04648 0.05022 0.05069 0.05641 Eigenvalues --- 0.06491 0.06545 0.06899 0.07173 0.08130 Eigenvalues --- 0.09122 0.09581 0.10688 0.11615 0.12843 Eigenvalues --- 0.12857 0.14264 0.17460 0.18569 0.22515 Eigenvalues --- 0.24760 0.30264 0.31617 0.36537 0.38801 Eigenvalues --- 0.39363 0.40086 0.40225 0.40610 0.41611 Eigenvalues --- 0.41710 0.41967 0.42657 0.44227 0.44722 Eigenvalues --- 0.46979 0.50362 0.76754 0.87713 0.92952 Eigenvalues --- 0.94693 1.12781 1.24482 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 D75 1 -0.58337 -0.57487 -0.19736 0.14049 -0.13372 D76 D44 R12 D29 D43 1 -0.12777 0.12691 0.11651 -0.10876 0.10654 RFO step: Lambda0=9.852784152D-05 Lambda=-9.94663831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06395269 RMS(Int)= 0.00319027 Iteration 2 RMS(Cart)= 0.00365590 RMS(Int)= 0.00080677 Iteration 3 RMS(Cart)= 0.00000919 RMS(Int)= 0.00080672 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13340 0.00073 0.00000 -0.00350 -0.00350 2.12989 R2 2.88064 -0.00194 0.00000 -0.00429 -0.00419 2.87645 R3 2.75345 0.02667 0.00000 0.14611 0.14577 2.89922 R4 2.11885 0.00034 0.00000 -0.00793 -0.00793 2.11091 R5 2.12546 -0.00016 0.00000 -0.00368 -0.00368 2.12178 R6 2.81637 0.00458 0.00000 0.02165 0.02142 2.83780 R7 2.12489 -0.00036 0.00000 0.00138 0.00138 2.12626 R8 2.08388 0.00123 0.00000 -0.00218 -0.00218 2.08171 R9 2.64650 -0.00266 0.00000 -0.04012 -0.03952 2.60698 R10 4.04970 0.00083 0.00000 -0.00055 -0.00132 4.04839 R11 2.08527 -0.00259 0.00000 -0.00218 -0.00218 2.08309 R12 2.68230 -0.02566 0.00000 -0.11574 -0.11592 2.56638 R13 4.17378 -0.00431 0.00000 -0.08547 -0.08482 4.08896 R14 2.62558 0.01026 0.00000 0.01461 0.01509 2.64067 R15 2.07678 0.00063 0.00000 0.00686 0.00686 2.08364 R16 2.07815 0.00039 0.00000 0.00288 0.00288 2.08103 R17 2.66503 0.00100 0.00000 0.00089 0.00042 2.66544 R18 2.79989 0.00347 0.00000 0.01247 0.01213 2.81202 R19 2.06697 -0.00044 0.00000 -0.00454 -0.00454 2.06242 R20 2.81103 0.00267 0.00000 0.00025 0.00045 2.81148 R21 2.06583 -0.00084 0.00000 -0.00297 -0.00297 2.06286 R22 2.65338 0.00276 0.00000 0.00499 0.00535 2.65873 R23 2.30733 0.00115 0.00000 -0.00039 -0.00039 2.30694 R24 2.68342 -0.00649 0.00000 -0.02374 -0.02372 2.65970 R25 2.30643 -0.00097 0.00000 0.00057 0.00057 2.30700 A1 1.89310 0.00033 0.00000 0.00259 0.00252 1.89562 A2 1.86103 0.00288 0.00000 -0.00574 -0.00661 1.85442 A3 1.86152 -0.00125 0.00000 0.01445 0.01387 1.87539 A4 1.96442 -0.00616 0.00000 -0.04687 -0.04975 1.91467 A5 1.92839 0.00199 0.00000 0.02773 0.02855 1.95694 A6 1.95027 0.00243 0.00000 0.00968 0.01210 1.96237 A7 1.91006 -0.00156 0.00000 0.00879 0.00896 1.91903 A8 1.97061 0.00260 0.00000 -0.01184 -0.01590 1.95470 A9 1.91782 -0.00046 0.00000 -0.00234 -0.00037 1.91745 A10 1.89621 -0.00043 0.00000 0.02119 0.02365 1.91986 A11 1.85579 0.00037 0.00000 -0.00202 -0.00254 1.85326 A12 1.90970 -0.00066 0.00000 -0.01291 -0.01302 1.89668 A13 2.05764 0.00105 0.00000 -0.01227 -0.01102 2.04663 A14 2.05019 -0.00263 0.00000 -0.03670 -0.03830 2.01189 A15 1.67220 0.00172 0.00000 0.01823 0.01832 1.69052 A16 2.07900 0.00225 0.00000 0.04767 0.04793 2.12693 A17 1.70344 0.00010 0.00000 -0.01869 -0.01881 1.68463 A18 1.74775 -0.00323 0.00000 0.00225 0.00305 1.75080 A19 2.01894 -0.00205 0.00000 -0.00762 -0.00735 2.01159 A20 2.09938 0.00442 0.00000 0.03412 0.03284 2.13222 A21 1.62277 0.00228 0.00000 -0.04884 -0.04919 1.57357 A22 2.10432 -0.00224 0.00000 -0.01165 -0.01149 2.09283 A23 1.75705 -0.00099 0.00000 -0.00622 -0.00693 1.75012 A24 1.65801 -0.00126 0.00000 0.01518 0.01614 1.67415 A25 2.06604 0.00315 0.00000 0.01138 0.00995 2.07599 A26 2.13196 -0.00634 0.00000 -0.03666 -0.03614 2.09582 A27 2.06777 0.00324 0.00000 0.02826 0.02896 2.09673 A28 2.04895 -0.00100 0.00000 0.00638 0.00586 2.05481 A29 2.13862 -0.00278 0.00000 0.02847 0.02881 2.16743 A30 2.08059 0.00373 0.00000 -0.03309 -0.03296 2.04763 A31 1.92610 -0.00253 0.00000 -0.04740 -0.04751 1.87859 A32 1.61865 0.00153 0.00000 0.01325 0.01291 1.63155 A33 1.57947 0.00061 0.00000 0.03920 0.03919 1.61866 A34 1.87743 -0.00076 0.00000 -0.01726 -0.01725 1.86017 A35 2.18195 0.00104 0.00000 0.00175 0.00188 2.18383 A36 2.13060 -0.00012 0.00000 0.01260 0.01229 2.14289 A37 1.79198 0.00306 0.00000 0.04673 0.04659 1.83857 A38 1.85841 -0.00047 0.00000 0.01459 0.01372 1.87213 A39 1.55087 -0.00222 0.00000 -0.06141 -0.06142 1.48944 A40 1.85575 -0.00030 0.00000 0.01424 0.01360 1.86934 A41 2.21008 0.00038 0.00000 -0.00704 -0.00683 2.20325 A42 2.09517 -0.00018 0.00000 -0.00460 -0.00432 2.09085 A43 1.91358 -0.00158 0.00000 -0.00880 -0.00911 1.90447 A44 2.34367 0.00068 0.00000 0.00642 0.00654 2.35021 A45 2.02559 0.00089 0.00000 0.00269 0.00281 2.02840 A46 1.89519 0.00093 0.00000 0.01565 0.01442 1.90961 A47 2.35612 0.00089 0.00000 -0.00433 -0.00387 2.35224 A48 2.03188 -0.00181 0.00000 -0.01125 -0.01080 2.02108 A49 1.87736 0.00182 0.00000 0.00388 0.00318 1.88053 D1 -0.42718 0.00032 0.00000 -0.20432 -0.20406 -0.63125 D2 1.68717 0.00040 0.00000 -0.17900 -0.17830 1.50887 D3 -2.45880 0.00104 0.00000 -0.20562 -0.20600 -2.66480 D4 -2.48204 0.00022 0.00000 -0.17097 -0.16918 -2.65122 D5 -0.36769 0.00031 0.00000 -0.14566 -0.14341 -0.51110 D6 1.76953 0.00094 0.00000 -0.17228 -0.17111 1.59841 D7 1.60746 0.00013 0.00000 -0.16984 -0.16895 1.43851 D8 -2.56137 0.00021 0.00000 -0.14452 -0.14318 -2.70455 D9 -0.42415 0.00085 0.00000 -0.17115 -0.17088 -0.59503 D10 1.46658 0.00018 0.00000 0.12291 0.12310 1.58968 D11 -1.21422 -0.00190 0.00000 0.11303 0.11327 -1.10094 D12 -3.04009 0.00149 0.00000 0.10899 0.10926 -2.93083 D13 -2.74289 -0.00108 0.00000 0.09572 0.09534 -2.64755 D14 0.85950 -0.00316 0.00000 0.08585 0.08551 0.94501 D15 -0.96637 0.00023 0.00000 0.08181 0.08149 -0.88488 D16 -0.56113 -0.00130 0.00000 0.10385 0.10391 -0.45722 D17 3.04126 -0.00339 0.00000 0.09397 0.09408 3.13534 D18 1.21539 0.00000 0.00000 0.08994 0.09006 1.30545 D19 -3.06864 0.00046 0.00000 0.07531 0.07622 -2.99242 D20 -0.29167 0.00028 0.00000 0.11530 0.11704 -0.17463 D21 1.41089 0.00075 0.00000 0.10830 0.10922 1.52011 D22 -0.94645 -0.00012 0.00000 0.09360 0.09367 -0.85277 D23 1.83053 -0.00029 0.00000 0.13359 0.13449 1.96502 D24 -2.75010 0.00017 0.00000 0.12659 0.12667 -2.62342 D25 1.07279 -0.00027 0.00000 0.09589 0.09647 1.16926 D26 -2.43342 -0.00045 0.00000 0.13588 0.13729 -2.29613 D27 -0.73086 0.00002 0.00000 0.12889 0.12947 -0.60139 D28 -0.65345 0.00072 0.00000 0.00446 0.00423 -0.64922 D29 2.67522 0.00062 0.00000 -0.00276 -0.00318 2.67204 D30 2.95474 -0.00104 0.00000 0.01109 0.01131 2.96605 D31 0.00022 -0.00114 0.00000 0.00387 0.00391 0.00413 D32 1.12776 0.00011 0.00000 0.01619 0.01579 1.14356 D33 -1.82676 0.00000 0.00000 0.00897 0.00839 -1.81837 D34 1.33367 -0.00149 0.00000 -0.01386 -0.01554 1.31813 D35 -3.03170 -0.00215 0.00000 -0.03586 -0.03754 -3.06925 D36 -0.89987 -0.00217 0.00000 -0.02027 -0.02109 -0.92096 D37 -2.86892 -0.00003 0.00000 -0.02621 -0.02680 -2.89572 D38 -0.95111 -0.00070 0.00000 -0.04821 -0.04881 -0.99992 D39 1.18072 -0.00072 0.00000 -0.03262 -0.03235 1.14838 D40 -0.74827 0.00150 0.00000 0.01899 0.01878 -0.72949 D41 1.16954 0.00083 0.00000 -0.00300 -0.00323 1.16632 D42 -2.98181 0.00081 0.00000 0.01259 0.01323 -2.96857 D43 0.53826 0.00152 0.00000 -0.00443 -0.00429 0.53398 D44 -2.80588 0.00222 0.00000 0.01617 0.01554 -2.79035 D45 -2.98585 0.00147 0.00000 0.03902 0.03983 -2.94601 D46 -0.04681 0.00217 0.00000 0.05962 0.05966 0.01285 D47 -1.14421 -0.00107 0.00000 0.03833 0.03880 -1.10541 D48 1.79483 -0.00037 0.00000 0.05893 0.05863 1.85345 D49 -0.87436 -0.00264 0.00000 -0.02718 -0.02508 -0.89944 D50 -2.82093 -0.00339 0.00000 -0.06712 -0.06592 -2.88685 D51 1.34891 -0.00239 0.00000 -0.04405 -0.04323 1.30568 D52 -2.91340 -0.00093 0.00000 -0.00678 -0.00590 -2.91930 D53 1.42322 -0.00168 0.00000 -0.04672 -0.04674 1.37648 D54 -0.69013 -0.00067 0.00000 -0.02366 -0.02405 -0.71418 D55 1.23333 0.00198 0.00000 0.00251 0.00317 1.23650 D56 -0.71324 0.00123 0.00000 -0.03743 -0.03767 -0.75090 D57 -2.82659 0.00223 0.00000 -0.01436 -0.01498 -2.84156 D58 -0.06011 0.00075 0.00000 -0.03613 -0.03649 -0.09660 D59 2.90086 0.00014 0.00000 -0.02247 -0.02304 2.87782 D60 -3.00671 0.00121 0.00000 -0.04836 -0.04866 -3.05537 D61 -0.04574 0.00060 0.00000 -0.03470 -0.03521 -0.08095 D62 -0.28465 0.00076 0.00000 -0.00544 -0.00572 -0.29038 D63 1.66390 0.00137 0.00000 0.03463 0.03508 1.69897 D64 -1.99764 0.00109 0.00000 0.03953 0.03972 -1.95792 D65 -2.02729 0.00033 0.00000 0.00526 0.00428 -2.02300 D66 -0.07874 0.00095 0.00000 0.04533 0.04508 -0.03366 D67 2.54291 0.00067 0.00000 0.05024 0.04973 2.59263 D68 1.56085 0.00008 0.00000 0.00916 0.00858 1.56943 D69 -2.77378 0.00070 0.00000 0.04923 0.04938 -2.72441 D70 -0.15214 0.00042 0.00000 0.05414 0.05403 -0.09811 D71 -1.85844 0.00127 0.00000 -0.02304 -0.02295 -1.88138 D72 1.28637 0.00125 0.00000 -0.05240 -0.05213 1.23424 D73 0.10267 -0.00101 0.00000 -0.07185 -0.07186 0.03081 D74 -3.03571 -0.00103 0.00000 -0.10120 -0.10105 -3.13676 D75 2.81369 -0.00040 0.00000 -0.07865 -0.07901 2.73468 D76 -0.32469 -0.00042 0.00000 -0.10801 -0.10819 -0.43289 D77 1.93159 0.00277 0.00000 0.06138 0.06129 1.99288 D78 -1.24012 0.00249 0.00000 0.07493 0.07517 -1.16496 D79 0.02974 -0.00034 0.00000 -0.00289 -0.00344 0.02630 D80 3.14121 -0.00062 0.00000 0.01066 0.01044 -3.13154 D81 -2.63317 -0.00029 0.00000 -0.00601 -0.00633 -2.63951 D82 0.47830 -0.00057 0.00000 0.00755 0.00754 0.48584 D83 0.03420 -0.00022 0.00000 -0.04125 -0.04104 -0.00684 D84 -3.08339 0.00000 0.00000 -0.05217 -0.05216 -3.13555 D85 -0.08300 0.00074 0.00000 0.06819 0.06866 -0.01434 D86 3.05605 0.00076 0.00000 0.09137 0.09168 -3.13546 Item Value Threshold Converged? Maximum Force 0.026667 0.000450 NO RMS Force 0.003534 0.000300 NO Maximum Displacement 0.328765 0.001800 NO RMS Displacement 0.064560 0.001200 NO Predicted change in Energy=-8.088713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.641396 1.184018 1.404185 2 1 0 -4.035059 1.406111 0.371693 3 6 0 -2.588973 2.225508 1.757242 4 1 0 -1.997721 2.498110 0.842481 5 6 0 -4.837170 1.313528 2.356619 6 1 0 -5.423151 0.402636 2.557628 7 6 0 -3.197938 3.458103 2.361366 8 1 0 -2.505570 4.304260 2.501961 9 6 0 -4.539072 3.671681 2.370989 10 6 0 -5.398695 2.571535 2.429292 11 6 0 -3.714861 1.288481 4.181257 12 6 0 -3.102255 2.551005 4.323505 13 1 0 -4.935319 4.691598 2.507050 14 1 0 -6.450648 2.765386 2.691071 15 6 0 -3.967301 3.357984 5.225694 16 6 0 -4.932415 1.308514 5.036515 17 8 0 -5.059027 2.573441 5.640545 18 8 0 -3.920697 4.494596 5.668690 19 8 0 -5.815304 0.505790 5.294433 20 1 0 -1.852433 1.791881 2.489010 21 1 0 -3.220299 0.149528 1.386814 22 1 0 -2.031930 2.758652 4.269482 23 1 0 -3.197329 0.366222 3.911577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127092 0.000000 3 C 1.522151 2.163868 0.000000 4 H 2.178076 2.358993 1.122800 0.000000 5 C 1.534203 2.142868 2.499070 3.429040 0.000000 6 H 2.261779 2.777062 3.463531 4.366499 1.101592 7 C 2.506854 2.978296 1.501697 2.160815 2.699316 8 H 3.497302 3.908536 2.209700 2.504789 3.794991 9 C 2.815848 3.063335 2.504194 3.189368 2.376963 10 C 2.462549 2.729731 2.909626 3.753663 1.379555 11 C 2.780007 3.824806 2.832224 3.944515 2.142314 12 C 3.268295 4.218735 2.637254 3.652441 2.899986 13 H 3.897906 4.020528 3.485564 4.026371 3.382842 14 H 3.471123 3.614168 4.009493 4.828797 2.196147 15 C 4.408659 5.232182 3.900314 4.881720 3.628782 16 C 3.856948 4.751351 4.133549 5.255234 2.681592 17 O 4.678346 5.492901 4.615437 5.691984 3.524311 18 O 5.405917 6.132699 4.713987 5.565617 4.682833 19 O 4.507760 5.311611 5.087077 6.193800 3.199990 20 H 2.178699 3.065241 1.125170 1.797478 3.025724 21 H 1.117047 1.809228 2.201246 2.703116 2.215782 22 H 3.644143 4.586355 2.627905 3.437061 3.690094 23 H 2.674509 3.783376 2.910017 3.924711 2.450380 6 7 8 9 10 6 H 0.000000 7 C 3.784967 0.000000 8 H 4.872171 1.102326 0.000000 9 C 3.391620 1.358068 2.133645 0.000000 10 C 2.172830 2.373594 3.373098 1.397381 0.000000 11 C 2.517766 2.878624 3.657505 3.104197 2.747891 12 C 3.622205 2.163786 2.597683 2.670707 2.976928 13 H 4.316913 2.135703 2.460435 1.102613 2.171505 14 H 2.579951 3.341958 4.238813 2.139613 1.101232 15 C 4.239358 2.967544 3.232772 2.928254 3.238403 16 C 2.684458 3.845200 4.613896 3.583895 2.934322 17 O 3.788054 3.872892 4.400748 3.488048 3.229167 18 O 5.355391 3.540493 3.473757 3.454622 4.046769 19 O 2.766681 4.916263 5.760262 4.494236 3.556669 20 H 3.832067 2.145454 2.595921 3.281099 3.631446 21 H 2.507474 3.449192 4.360756 3.887586 3.420276 22 H 4.470082 2.343013 2.395280 3.274699 3.841408 23 H 2.605530 3.458740 4.239539 3.885839 3.450592 11 12 13 14 15 11 C 0.000000 12 C 1.410492 0.000000 13 H 3.984181 3.352875 0.000000 14 H 3.447671 3.731291 2.457718 0.000000 15 C 2.331827 1.487772 3.179090 3.597568 0.000000 16 C 1.488054 2.324145 4.224152 3.150970 2.273227 17 O 2.363774 2.358825 3.784268 3.266932 1.406938 18 O 3.540339 2.501383 3.326295 4.272825 1.220780 19 O 2.502724 3.533587 5.105376 3.505272 3.399242 20 H 2.566272 2.345996 4.232361 4.704479 3.796681 21 H 3.057894 3.795416 4.982633 4.356484 5.058577 22 H 2.236391 1.091619 3.907955 4.692173 2.240357 23 H 1.091388 2.225309 4.868489 4.222524 3.357142 16 17 18 19 20 16 C 0.000000 17 O 1.407452 0.000000 18 O 3.402107 2.233253 0.000000 19 O 1.220811 2.228661 4.431724 0.000000 20 H 4.026129 4.563470 4.657548 5.022825 0.000000 21 H 4.194628 5.229771 6.140410 4.704302 2.404832 22 H 3.332274 3.328278 2.922110 4.521043 2.033949 23 H 2.272427 3.365571 4.544687 2.964045 2.421765 21 22 23 21 H 0.000000 22 H 4.065652 0.000000 23 H 2.534149 2.685140 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424161 -0.903001 -0.249331 2 1 0 -3.260344 -0.937865 0.505598 3 6 0 -2.311285 0.517695 -0.783959 4 1 0 -3.332311 0.976671 -0.870709 5 6 0 -1.143830 -1.272867 0.510755 6 1 0 -0.861969 -2.337479 0.536463 7 6 0 -1.434077 1.376203 0.081237 8 1 0 -1.431144 2.449432 -0.170347 9 6 0 -0.994221 0.964788 1.298453 10 6 0 -0.782073 -0.399265 1.515306 11 6 0 0.238808 -0.691951 -1.019067 12 6 0 0.307811 0.716852 -1.020150 13 1 0 -0.645905 1.703748 2.038973 14 1 0 -0.193717 -0.684678 2.401358 15 6 0 1.504663 1.096970 -0.222329 16 6 0 1.423208 -1.174511 -0.258384 17 8 0 2.155921 -0.070513 0.216215 18 8 0 2.019509 2.155592 0.101025 19 8 0 1.860198 -2.272930 0.046402 20 1 0 -1.885189 0.501586 -1.825204 21 1 0 -2.669056 -1.637347 -1.054661 22 1 0 -0.050700 1.379858 -1.809785 23 1 0 -0.263756 -1.296602 -1.776004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2630176 0.8624933 0.6572508 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 469.6883969471 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.002412 0.000597 -0.005653 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.419447133353E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-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 -0.016864686 0.007764829 0.015683627 2 1 0.000706146 -0.002310606 0.000996468 3 6 -0.000253663 -0.001266264 -0.000998906 4 1 -0.002333242 0.001301090 -0.000645239 5 6 0.019004516 -0.019680725 -0.023129919 6 1 0.000671594 0.000603136 -0.001263135 7 6 0.040883819 -0.006291062 -0.007493454 8 1 0.001665792 0.000360404 0.000490571 9 6 -0.029713757 0.012886606 0.001121475 10 6 -0.012328462 0.010243173 0.002865873 11 6 -0.000388978 0.007921598 0.004681343 12 6 0.001505615 -0.004185964 0.006689536 13 1 -0.001725759 0.000015371 0.000361716 14 1 -0.001174051 -0.005287873 -0.000055359 15 6 0.000634507 0.003715246 0.001064974 16 6 -0.003161076 -0.003299440 -0.000731354 17 8 0.000453691 0.000621794 0.000251689 18 8 -0.000042415 -0.000573890 -0.000137845 19 8 0.000263240 -0.001688837 0.000620553 20 1 0.002901626 -0.001972620 -0.005427032 21 1 -0.000207216 0.001539957 0.003695219 22 1 0.001912690 0.000961090 0.001917771 23 1 -0.002409930 -0.001377011 -0.000558571 ------------------------------------------------------------------- Cartesian Forces: Max 0.040883819 RMS 0.008744641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035944441 RMS 0.004073890 Search for a saddle point. Step number 25 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08246 -0.00663 0.00319 0.01014 0.01232 Eigenvalues --- 0.01368 0.01523 0.01873 0.02092 0.02395 Eigenvalues --- 0.02503 0.02796 0.03092 0.03408 0.03507 Eigenvalues --- 0.03623 0.03765 0.03924 0.04154 0.04390 Eigenvalues --- 0.04655 0.04925 0.05057 0.05268 0.05687 Eigenvalues --- 0.06493 0.06637 0.06942 0.07182 0.08165 Eigenvalues --- 0.09102 0.09602 0.10713 0.11622 0.12843 Eigenvalues --- 0.12992 0.14291 0.17117 0.18553 0.22591 Eigenvalues --- 0.24826 0.30641 0.34000 0.36652 0.38810 Eigenvalues --- 0.39309 0.40088 0.40226 0.40609 0.41633 Eigenvalues --- 0.41733 0.41997 0.42914 0.44282 0.44657 Eigenvalues --- 0.47063 0.50641 0.76585 0.87855 0.92958 Eigenvalues --- 0.94867 1.13015 1.24507 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 D75 1 -0.57918 -0.57470 -0.19746 0.13788 -0.12977 D44 R12 D76 D43 D29 1 0.12846 0.12256 -0.12183 0.10847 -0.10773 RFO step: Lambda0=1.652088297D-04 Lambda=-1.24649572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.05454147 RMS(Int)= 0.00260412 Iteration 2 RMS(Cart)= 0.00274485 RMS(Int)= 0.00057051 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00057049 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12989 -0.00161 0.00000 0.00149 0.00149 2.13138 R2 2.87645 0.00138 0.00000 -0.00759 -0.00758 2.86887 R3 2.89922 -0.01883 0.00000 -0.06734 -0.06750 2.83173 R4 2.11091 -0.00156 0.00000 -0.00010 -0.00010 2.11081 R5 2.12178 -0.00039 0.00000 -0.00134 -0.00134 2.12045 R6 2.83780 -0.00029 0.00000 -0.01865 -0.01846 2.81934 R7 2.12626 -0.00087 0.00000 -0.00001 -0.00001 2.12625 R8 2.08171 -0.00109 0.00000 -0.00392 -0.00392 2.07779 R9 2.60698 0.01235 0.00000 0.05532 0.05465 2.66163 R10 4.04839 0.00573 0.00000 -0.01555 -0.01592 4.03247 R11 2.08309 0.00139 0.00000 -0.00411 -0.00411 2.07898 R12 2.56638 0.03594 0.00000 0.10509 0.10482 2.67120 R13 4.08896 0.00816 0.00000 0.01822 0.01925 4.10821 R14 2.64067 0.00519 0.00000 -0.00736 -0.00843 2.63223 R15 2.08364 0.00068 0.00000 -0.00064 -0.00064 2.08299 R16 2.08103 0.00018 0.00000 -0.00088 -0.00088 2.08015 R17 2.66544 0.00116 0.00000 0.00250 0.00340 2.66885 R18 2.81202 0.00063 0.00000 -0.00349 -0.00338 2.80864 R19 2.06242 0.00016 0.00000 0.00279 0.00279 2.06521 R20 2.81148 0.00111 0.00000 -0.00374 -0.00386 2.80762 R21 2.06286 0.00196 0.00000 0.00450 0.00450 2.06736 R22 2.65873 0.00327 0.00000 0.02467 0.02462 2.68335 R23 2.30694 -0.00059 0.00000 -0.00219 -0.00219 2.30475 R24 2.65970 0.00352 0.00000 0.00357 0.00365 2.66335 R25 2.30700 0.00105 0.00000 0.00101 0.00101 2.30801 A1 1.89562 0.00011 0.00000 -0.01339 -0.01224 1.88338 A2 1.85442 -0.00364 0.00000 -0.01061 -0.00975 1.84466 A3 1.87539 0.00187 0.00000 0.00879 0.00832 1.88371 A4 1.91467 0.00946 0.00000 0.02633 0.02393 1.93860 A5 1.95694 -0.00510 0.00000 -0.00822 -0.00793 1.94902 A6 1.96237 -0.00277 0.00000 -0.00413 -0.00339 1.95898 A7 1.91903 0.00235 0.00000 0.01126 0.01207 1.93110 A8 1.95470 -0.00131 0.00000 -0.01513 -0.01523 1.93947 A9 1.91745 -0.00291 0.00000 -0.01551 -0.01602 1.90143 A10 1.91986 -0.00028 0.00000 0.01020 0.01010 1.92996 A11 1.85326 -0.00098 0.00000 -0.01764 -0.01778 1.83548 A12 1.89668 0.00314 0.00000 0.02681 0.02687 1.92355 A13 2.04663 0.00040 0.00000 -0.00698 -0.00738 2.03925 A14 2.01189 0.00262 0.00000 -0.01539 -0.01379 1.99810 A15 1.69052 -0.00042 0.00000 0.06703 0.06499 1.75552 A16 2.12693 -0.00296 0.00000 0.01866 0.01777 2.14470 A17 1.68463 0.00100 0.00000 0.00068 0.00211 1.68674 A18 1.75080 -0.00069 0.00000 -0.05652 -0.05630 1.69450 A19 2.01159 0.00239 0.00000 0.02505 0.02452 2.03611 A20 2.13222 -0.00315 0.00000 -0.02154 -0.02091 2.11131 A21 1.57357 0.00161 0.00000 0.03526 0.03413 1.60770 A22 2.09283 0.00069 0.00000 -0.00680 -0.00698 2.08585 A23 1.75012 0.00110 0.00000 0.01791 0.01781 1.76793 A24 1.67415 -0.00247 0.00000 -0.04067 -0.04046 1.63370 A25 2.07599 -0.00507 0.00000 0.00523 0.00453 2.08053 A26 2.09582 0.00409 0.00000 -0.05610 -0.05580 2.04002 A27 2.09673 0.00114 0.00000 0.05098 0.05136 2.14810 A28 2.05481 -0.00127 0.00000 -0.01910 -0.02012 2.03469 A29 2.16743 -0.00495 0.00000 -0.13138 -0.13070 2.03674 A30 2.04763 0.00628 0.00000 0.14975 0.15012 2.19775 A31 1.87859 0.00408 0.00000 0.03571 0.03442 1.91302 A32 1.63155 -0.00061 0.00000 0.02977 0.02953 1.66108 A33 1.61866 -0.00222 0.00000 -0.01723 -0.01647 1.60219 A34 1.86017 0.00224 0.00000 0.01213 0.01146 1.87163 A35 2.18383 -0.00215 0.00000 -0.01065 -0.01096 2.17287 A36 2.14289 -0.00051 0.00000 -0.02240 -0.02247 2.12042 A37 1.83857 -0.00190 0.00000 -0.02162 -0.02192 1.81664 A38 1.87213 0.00136 0.00000 0.04055 0.04081 1.91294 A39 1.48944 0.00062 0.00000 -0.00441 -0.00432 1.48512 A40 1.86934 0.00049 0.00000 0.00174 0.00203 1.87138 A41 2.20325 -0.00068 0.00000 -0.00075 -0.00105 2.20220 A42 2.09085 0.00013 0.00000 -0.00722 -0.00734 2.08352 A43 1.90447 -0.00206 0.00000 -0.01130 -0.01161 1.89286 A44 2.35021 0.00110 0.00000 0.00792 0.00806 2.35828 A45 2.02840 0.00096 0.00000 0.00347 0.00362 2.03202 A46 1.90961 -0.00301 0.00000 -0.01163 -0.01159 1.89802 A47 2.35224 0.00048 0.00000 0.00200 0.00197 2.35422 A48 2.02108 0.00255 0.00000 0.00949 0.00945 2.03053 A49 1.88053 0.00229 0.00000 0.00938 0.00921 1.88974 D1 -0.63125 0.00148 0.00000 -0.09306 -0.09336 -0.72460 D2 1.50887 0.00189 0.00000 -0.08242 -0.08245 1.42642 D3 -2.66480 0.00300 0.00000 -0.06915 -0.06942 -2.73422 D4 -2.65122 0.00060 0.00000 -0.08728 -0.08771 -2.73893 D5 -0.51110 0.00100 0.00000 -0.07664 -0.07680 -0.58791 D6 1.59841 0.00211 0.00000 -0.06337 -0.06377 1.53464 D7 1.43851 0.00078 0.00000 -0.09581 -0.09562 1.34290 D8 -2.70455 0.00118 0.00000 -0.08518 -0.08471 -2.78926 D9 -0.59503 0.00229 0.00000 -0.07190 -0.07168 -0.66672 D10 1.58968 -0.00138 0.00000 0.06974 0.07010 1.65978 D11 -1.10094 -0.00071 0.00000 0.07268 0.07246 -1.02848 D12 -2.93083 -0.00037 0.00000 0.10572 0.10666 -2.82417 D13 -2.64755 0.00159 0.00000 0.06157 0.06235 -2.58521 D14 0.94501 0.00225 0.00000 0.06451 0.06471 1.00972 D15 -0.88488 0.00259 0.00000 0.09755 0.09890 -0.78598 D16 -0.45722 0.00010 0.00000 0.06787 0.06783 -0.38938 D17 3.13534 0.00077 0.00000 0.07081 0.07020 -3.07765 D18 1.30545 0.00111 0.00000 0.10385 0.10439 1.40984 D19 -2.99242 -0.00289 0.00000 0.05653 0.05578 -2.93664 D20 -0.17463 -0.00296 0.00000 0.04474 0.04376 -0.13086 D21 1.52011 -0.00512 0.00000 0.01719 0.01548 1.53560 D22 -0.85277 -0.00099 0.00000 0.06777 0.06781 -0.78496 D23 1.96502 -0.00106 0.00000 0.05597 0.05580 2.02082 D24 -2.62342 -0.00322 0.00000 0.02843 0.02752 -2.59591 D25 1.16926 -0.00053 0.00000 0.06749 0.06771 1.23697 D26 -2.29613 -0.00060 0.00000 0.05570 0.05569 -2.24044 D27 -0.60139 -0.00276 0.00000 0.02815 0.02741 -0.57398 D28 -0.64922 0.00103 0.00000 0.00833 0.00880 -0.64042 D29 2.67204 -0.00002 0.00000 -0.00278 -0.00258 2.66946 D30 2.96605 0.00069 0.00000 0.01923 0.01913 2.98518 D31 0.00413 -0.00036 0.00000 0.00812 0.00774 0.01187 D32 1.14356 0.00096 0.00000 0.05083 0.04983 1.19339 D33 -1.81837 -0.00009 0.00000 0.03972 0.03844 -1.77992 D34 1.31813 -0.00366 0.00000 -0.07101 -0.07244 1.24569 D35 -3.06925 -0.00080 0.00000 -0.04140 -0.04190 -3.11115 D36 -0.92096 -0.00160 0.00000 -0.06285 -0.06362 -0.98458 D37 -2.89572 -0.00313 0.00000 -0.06492 -0.06554 -2.96126 D38 -0.99992 -0.00027 0.00000 -0.03531 -0.03501 -1.03492 D39 1.14838 -0.00107 0.00000 -0.05676 -0.05672 1.09165 D40 -0.72949 -0.00612 0.00000 -0.05990 -0.06021 -0.78970 D41 1.16632 -0.00326 0.00000 -0.03029 -0.02968 1.13664 D42 -2.96857 -0.00406 0.00000 -0.05175 -0.05140 -3.01997 D43 0.53398 -0.00198 0.00000 0.00152 0.00136 0.53534 D44 -2.79035 -0.00091 0.00000 0.00766 0.00734 -2.78300 D45 -2.94601 -0.00179 0.00000 -0.00531 -0.00546 -2.95148 D46 0.01285 -0.00072 0.00000 0.00082 0.00051 0.01337 D47 -1.10541 -0.00185 0.00000 -0.01136 -0.01105 -1.11646 D48 1.85345 -0.00078 0.00000 -0.00522 -0.00508 1.84838 D49 -0.89944 0.00402 0.00000 0.01073 0.01104 -0.88840 D50 -2.88685 0.00374 0.00000 0.00098 0.00146 -2.88539 D51 1.30568 0.00330 0.00000 0.00654 0.00687 1.31255 D52 -2.91930 0.00116 0.00000 -0.02359 -0.02382 -2.94312 D53 1.37648 0.00088 0.00000 -0.03333 -0.03340 1.34308 D54 -0.71418 0.00044 0.00000 -0.02778 -0.02799 -0.74217 D55 1.23650 0.00088 0.00000 -0.00939 -0.00927 1.22723 D56 -0.75090 0.00060 0.00000 -0.01914 -0.01885 -0.76975 D57 -2.84156 0.00015 0.00000 -0.01358 -0.01345 -2.85501 D58 -0.09660 0.00067 0.00000 -0.03115 -0.03101 -0.12761 D59 2.87782 0.00054 0.00000 -0.04894 -0.04968 2.82814 D60 -3.05537 -0.00072 0.00000 -0.02581 -0.02556 -3.08093 D61 -0.08095 -0.00085 0.00000 -0.04360 -0.04424 -0.12519 D62 -0.29038 -0.00034 0.00000 0.01724 0.01758 -0.27280 D63 1.69897 0.00054 0.00000 0.05406 0.05454 1.75351 D64 -1.95792 0.00055 0.00000 0.03967 0.04006 -1.91787 D65 -2.02300 -0.00193 0.00000 -0.03284 -0.03293 -2.05593 D66 -0.03366 -0.00105 0.00000 0.00398 0.00404 -0.02962 D67 2.59263 -0.00104 0.00000 -0.01041 -0.01045 2.58219 D68 1.56943 -0.00109 0.00000 0.01802 0.01782 1.58725 D69 -2.72441 -0.00021 0.00000 0.05485 0.05478 -2.66963 D70 -0.09811 -0.00020 0.00000 0.04046 0.04030 -0.05782 D71 -1.88138 -0.00342 0.00000 -0.07652 -0.07610 -1.95748 D72 1.23424 -0.00230 0.00000 -0.08390 -0.08362 1.15061 D73 0.03081 0.00107 0.00000 -0.02665 -0.02673 0.00407 D74 -3.13676 0.00218 0.00000 -0.03403 -0.03426 3.11217 D75 2.73468 -0.00030 0.00000 -0.07258 -0.07233 2.66235 D76 -0.43289 0.00081 0.00000 -0.07996 -0.07985 -0.51274 D77 1.99288 -0.00074 0.00000 0.01405 0.01406 2.00694 D78 -1.16496 -0.00095 0.00000 0.02127 0.02127 -1.14369 D79 0.02630 0.00058 0.00000 0.01921 0.01910 0.04540 D80 -3.13154 0.00037 0.00000 0.02643 0.02631 -3.10523 D81 -2.63951 0.00087 0.00000 0.03045 0.03047 -2.60904 D82 0.48584 0.00066 0.00000 0.03767 0.03768 0.52351 D83 -0.00684 0.00009 0.00000 -0.03589 -0.03605 -0.04289 D84 -3.13555 0.00024 0.00000 -0.04169 -0.04181 3.10582 D85 -0.01434 -0.00068 0.00000 0.03883 0.03890 0.02456 D86 -3.13546 -0.00155 0.00000 0.04470 0.04491 -3.09055 Item Value Threshold Converged? Maximum Force 0.035944 0.000450 NO RMS Force 0.004074 0.000300 NO Maximum Displacement 0.369579 0.001800 NO RMS Displacement 0.054355 0.001200 NO Predicted change in Energy=-7.406084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.659751 1.216456 1.372359 2 1 0 -4.086528 1.526712 0.375509 3 6 0 -2.573383 2.209454 1.744532 4 1 0 -1.948940 2.466941 0.848507 5 6 0 -4.802283 1.280063 2.339848 6 1 0 -5.346200 0.343214 2.528015 7 6 0 -3.156271 3.442460 2.349343 8 1 0 -2.478810 4.300840 2.470003 9 6 0 -4.554275 3.650089 2.373002 10 6 0 -5.403733 2.548871 2.450210 11 6 0 -3.744734 1.327933 4.192627 12 6 0 -3.112206 2.581428 4.345047 13 1 0 -4.901902 4.688184 2.501531 14 1 0 -6.462564 2.569813 2.750418 15 6 0 -3.958705 3.393304 5.257015 16 6 0 -4.963951 1.343619 5.042483 17 8 0 -5.052261 2.594962 5.684908 18 8 0 -3.911841 4.530051 5.696433 19 8 0 -5.869963 0.555270 5.264608 20 1 0 -1.863357 1.720197 2.467363 21 1 0 -3.253475 0.181487 1.265348 22 1 0 -2.035671 2.771104 4.301140 23 1 0 -3.223762 0.396115 3.958847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127878 0.000000 3 C 1.518141 2.151736 0.000000 4 H 2.182890 2.382654 1.122092 0.000000 5 C 1.498486 2.105177 2.487200 3.431377 0.000000 6 H 2.223107 2.760566 3.432959 4.344231 1.099517 7 C 2.482556 2.903703 1.491931 2.159119 2.717611 8 H 3.480355 3.829811 2.215660 2.504635 3.813209 9 C 2.779214 2.952541 2.528702 3.242175 2.383198 10 C 2.445111 2.661621 2.936676 3.808906 1.408474 11 C 2.823749 3.837542 2.853473 3.962998 2.133891 12 C 3.316598 4.221251 2.681673 3.686745 2.927581 13 H 3.856276 3.896115 3.484128 4.048012 3.413409 14 H 3.403878 3.517641 4.033285 4.899046 2.142092 15 C 4.463025 5.227773 3.957039 4.932773 3.699632 16 C 3.897040 4.752267 4.164248 5.285979 2.708211 17 O 4.736818 5.501229 4.671190 5.747849 3.602898 18 O 5.453538 6.112511 4.774323 5.622436 4.756256 19 O 4.524578 5.294113 5.098500 6.207323 3.196793 20 H 2.163289 3.058722 1.125164 1.784837 2.974435 21 H 1.116992 1.815329 2.191984 2.664370 2.181793 22 H 3.692198 4.600555 2.672233 3.467090 3.704593 23 H 2.748266 3.855247 2.935027 3.948127 2.427807 6 7 8 9 10 6 H 0.000000 7 C 3.799084 0.000000 8 H 4.887545 1.100149 0.000000 9 C 3.403909 1.413536 2.177256 0.000000 10 C 2.207779 2.420694 3.409540 1.392918 0.000000 11 C 2.511035 2.866219 3.661718 3.059216 2.697959 12 C 3.647181 2.173972 2.621710 2.666563 2.973644 13 H 4.367707 2.149934 2.454059 1.102273 2.197983 14 H 2.500695 3.442956 4.352630 2.225086 1.100766 15 C 4.321531 3.016766 3.283466 2.956040 3.267924 16 C 2.733033 3.863399 4.640985 3.551587 2.892390 17 O 3.888797 3.929254 4.457386 3.511411 3.254063 18 O 5.442964 3.599549 3.537791 3.497462 4.085189 19 O 2.794322 4.919224 5.773997 4.435124 3.480324 20 H 3.745658 2.156791 2.653019 3.312768 3.636105 21 H 2.449486 3.437796 4.361235 3.866546 3.410574 22 H 4.471937 2.348612 2.426835 3.291458 3.849568 23 H 2.560238 3.446053 4.244820 3.856620 3.415057 11 12 13 14 15 11 C 0.000000 12 C 1.412293 0.000000 13 H 3.935751 3.322648 0.000000 14 H 3.317957 3.710509 2.642935 0.000000 15 C 2.333338 1.485729 3.187323 3.637373 0.000000 16 C 1.486268 2.333998 4.200762 3.000493 2.292980 17 O 2.354123 2.357801 3.812883 3.255890 1.419968 18 O 3.541598 2.502557 3.348525 4.362078 1.219622 19 O 2.502549 3.543463 5.064851 3.275777 3.421608 20 H 2.582632 2.413926 4.247691 4.685582 3.869358 21 H 3.181923 3.906945 4.955378 4.267058 5.171704 22 H 2.239512 1.093999 3.889611 4.694959 2.235820 23 H 1.092863 2.221978 4.833403 4.083516 3.347913 16 17 18 19 20 16 C 0.000000 17 O 1.409386 0.000000 18 O 3.418762 2.246166 0.000000 19 O 1.221348 2.237327 4.451920 0.000000 20 H 4.048054 4.613776 4.745362 5.023398 0.000000 21 H 4.306161 5.347243 6.243233 4.793725 2.396851 22 H 3.340977 3.323501 2.925876 4.532106 2.120575 23 H 2.258381 3.340303 4.536748 2.955117 2.414212 21 22 23 21 H 0.000000 22 H 4.171954 0.000000 23 H 2.702200 2.677555 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475118 -0.822872 -0.226247 2 1 0 -3.252152 -0.799363 0.590927 3 6 0 -2.327827 0.586453 -0.771095 4 1 0 -3.331481 1.077367 -0.874895 5 6 0 -1.209111 -1.281341 0.431394 6 1 0 -0.982279 -2.355821 0.376829 7 6 0 -1.430056 1.406147 0.093755 8 1 0 -1.414403 2.489410 -0.097626 9 6 0 -0.962654 0.911112 1.332529 10 6 0 -0.769155 -0.459589 1.487311 11 6 0 0.232060 -0.651246 -1.010652 12 6 0 0.339516 0.756792 -0.989345 13 1 0 -0.609891 1.655005 2.065459 14 1 0 -0.164752 -0.942083 2.270627 15 6 0 1.555550 1.093335 -0.204876 16 6 0 1.403948 -1.193561 -0.274741 17 8 0 2.191082 -0.116648 0.180286 18 8 0 2.096056 2.127308 0.150412 19 8 0 1.789742 -2.312352 0.027185 20 1 0 -1.916917 0.532575 -1.817157 21 1 0 -2.824749 -1.534734 -1.012811 22 1 0 -0.002003 1.442389 -1.770468 23 1 0 -0.259325 -1.222584 -1.802146 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2667223 0.8515330 0.6470208 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 468.6020597395 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.014008 -0.001460 0.011380 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.422389749650E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-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 -0.001753206 0.001022350 0.000546870 2 1 0.001595365 -0.003378882 -0.001959484 3 6 0.002378794 -0.002435464 0.000205076 4 1 -0.003028729 0.001654255 -0.002117113 5 6 0.006599025 0.004104384 -0.001498247 6 1 -0.002791972 0.001527703 0.000443990 7 6 -0.017629767 -0.002985034 0.004617451 8 1 0.000047893 0.000041338 0.000897324 9 6 0.012134253 0.002855699 0.002294191 10 6 0.003498634 -0.010264270 0.001746644 11 6 -0.002427338 -0.003403552 -0.003618637 12 6 0.005488813 0.003995473 -0.004238492 13 1 -0.004546810 -0.002801722 0.000472920 14 1 0.000890729 0.009140885 -0.001548894 15 6 -0.006762144 -0.005921025 0.000776024 16 6 -0.000219767 0.004295395 0.000997735 17 8 0.003397702 0.004872578 -0.001907285 18 8 -0.000869226 -0.001461172 0.000666914 19 8 0.001273656 0.000050981 0.001169730 20 1 0.002337849 0.000498948 -0.001619843 21 1 0.001142289 0.000174808 0.002113215 22 1 0.000575611 -0.000542159 0.001999912 23 1 -0.001331655 -0.001041514 -0.000440000 ------------------------------------------------------------------- Cartesian Forces: Max 0.017629767 RMS 0.004036847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011615248 RMS 0.002033592 Search for a saddle point. Step number 26 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08310 -0.00684 0.00270 0.01058 0.01230 Eigenvalues --- 0.01373 0.01525 0.01898 0.02097 0.02457 Eigenvalues --- 0.02566 0.03017 0.03155 0.03427 0.03526 Eigenvalues --- 0.03624 0.03763 0.03919 0.04156 0.04380 Eigenvalues --- 0.04681 0.05011 0.05083 0.05624 0.06451 Eigenvalues --- 0.06505 0.06829 0.07034 0.07713 0.08420 Eigenvalues --- 0.09141 0.09738 0.10732 0.11662 0.12861 Eigenvalues --- 0.13365 0.14294 0.17008 0.18546 0.22748 Eigenvalues --- 0.24877 0.30600 0.35549 0.36966 0.38806 Eigenvalues --- 0.39299 0.40087 0.40226 0.40610 0.41638 Eigenvalues --- 0.41739 0.41995 0.43116 0.44316 0.44688 Eigenvalues --- 0.47296 0.51572 0.76512 0.87930 0.92972 Eigenvalues --- 0.94876 1.13134 1.24547 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 D75 1 -0.57649 -0.57631 -0.19799 0.14308 -0.13728 D76 D44 R12 D43 D29 1 -0.13073 0.12875 0.12366 0.10744 -0.10618 RFO step: Lambda0=3.815702166D-05 Lambda=-7.88860668D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06613028 RMS(Int)= 0.00351326 Iteration 2 RMS(Cart)= 0.00392094 RMS(Int)= 0.00085756 Iteration 3 RMS(Cart)= 0.00001075 RMS(Int)= 0.00085747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13138 0.00020 0.00000 -0.00115 -0.00115 2.13023 R2 2.86887 -0.00059 0.00000 0.00259 0.00276 2.87163 R3 2.83173 -0.00021 0.00000 -0.00412 -0.00420 2.82753 R4 2.11081 0.00005 0.00000 0.00347 0.00347 2.11428 R5 2.12045 0.00038 0.00000 0.00262 0.00262 2.12307 R6 2.81934 0.00327 0.00000 0.00099 0.00112 2.82046 R7 2.12625 0.00022 0.00000 -0.00131 -0.00131 2.12494 R8 2.07779 0.00016 0.00000 0.00266 0.00266 2.08044 R9 2.66163 -0.00271 0.00000 -0.01157 -0.01186 2.64977 R10 4.03247 -0.00326 0.00000 0.01786 0.01738 4.04985 R11 2.07898 0.00016 0.00000 0.00267 0.00267 2.08165 R12 2.67120 -0.01162 0.00000 -0.01298 -0.01296 2.65824 R13 4.10821 -0.00322 0.00000 -0.01678 -0.01619 4.09202 R14 2.63223 -0.00462 0.00000 -0.00063 -0.00093 2.63130 R15 2.08299 -0.00115 0.00000 -0.00165 -0.00165 2.08135 R16 2.08015 -0.00111 0.00000 -0.00037 -0.00037 2.07977 R17 2.66885 0.00095 0.00000 0.00011 -0.00020 2.66865 R18 2.80864 0.00127 0.00000 -0.00407 -0.00421 2.80443 R19 2.06521 0.00035 0.00000 -0.00077 -0.00077 2.06444 R20 2.80762 0.00108 0.00000 -0.00019 -0.00033 2.80729 R21 2.06736 0.00039 0.00000 -0.00067 -0.00067 2.06669 R22 2.68335 -0.00771 0.00000 -0.01180 -0.01143 2.67192 R23 2.30475 -0.00116 0.00000 0.00108 0.00108 2.30583 R24 2.66335 -0.00148 0.00000 0.00133 0.00170 2.66506 R25 2.30801 -0.00076 0.00000 -0.00044 -0.00044 2.30757 A1 1.88338 -0.00001 0.00000 0.00891 0.01012 1.89350 A2 1.84466 0.00075 0.00000 0.00779 0.00857 1.85323 A3 1.88371 -0.00083 0.00000 -0.00817 -0.00891 1.87480 A4 1.93860 -0.00180 0.00000 0.02274 0.01732 1.95592 A5 1.94902 0.00058 0.00000 -0.01516 -0.01349 1.93553 A6 1.95898 0.00130 0.00000 -0.01478 -0.01259 1.94639 A7 1.93110 -0.00063 0.00000 -0.01449 -0.01270 1.91840 A8 1.93947 -0.00066 0.00000 0.02957 0.02499 1.96446 A9 1.90143 0.00108 0.00000 0.00458 0.00579 1.90722 A10 1.92996 0.00033 0.00000 -0.02356 -0.02176 1.90820 A11 1.83548 0.00020 0.00000 0.01413 0.01332 1.84879 A12 1.92355 -0.00026 0.00000 -0.01115 -0.01036 1.91319 A13 2.03925 0.00108 0.00000 0.00272 0.00382 2.04306 A14 1.99810 -0.00020 0.00000 0.03087 0.03010 2.02819 A15 1.75552 0.00167 0.00000 -0.05169 -0.05301 1.70250 A16 2.14470 -0.00077 0.00000 -0.02687 -0.02709 2.11761 A17 1.68674 -0.00051 0.00000 0.00675 0.00729 1.69403 A18 1.69450 -0.00130 0.00000 0.02714 0.02817 1.72267 A19 2.03611 -0.00058 0.00000 -0.01267 -0.01128 2.02483 A20 2.11131 0.00122 0.00000 0.00012 -0.00141 2.10990 A21 1.60770 0.00051 0.00000 0.01833 0.01700 1.62471 A22 2.08585 -0.00075 0.00000 0.00772 0.00778 2.09363 A23 1.76793 -0.00065 0.00000 -0.02336 -0.02316 1.74477 A24 1.63370 0.00058 0.00000 0.01880 0.01967 1.65337 A25 2.08053 0.00045 0.00000 -0.00660 -0.00759 2.07293 A26 2.04002 0.00525 0.00000 0.03243 0.03290 2.07292 A27 2.14810 -0.00556 0.00000 -0.02597 -0.02540 2.12269 A28 2.03469 0.00172 0.00000 0.01448 0.01310 2.04778 A29 2.03674 0.00853 0.00000 0.04272 0.04343 2.08016 A30 2.19775 -0.01018 0.00000 -0.05738 -0.05667 2.14108 A31 1.91302 -0.00059 0.00000 -0.01216 -0.01272 1.90030 A32 1.66108 0.00201 0.00000 -0.01095 -0.01058 1.65051 A33 1.60219 -0.00083 0.00000 -0.00945 -0.00915 1.59304 A34 1.87163 -0.00252 0.00000 -0.00126 -0.00129 1.87035 A35 2.17287 0.00183 0.00000 0.01004 0.00940 2.18227 A36 2.12042 0.00051 0.00000 0.00803 0.00811 2.12853 A37 1.81664 -0.00040 0.00000 0.01540 0.01469 1.83134 A38 1.91294 -0.00061 0.00000 -0.04581 -0.04524 1.86770 A39 1.48512 0.00162 0.00000 0.02236 0.02240 1.50753 A40 1.87138 -0.00134 0.00000 -0.00475 -0.00453 1.86685 A41 2.20220 0.00083 0.00000 0.00169 0.00088 2.20308 A42 2.08352 0.00024 0.00000 0.00550 0.00601 2.08953 A43 1.89286 0.00282 0.00000 0.00859 0.00792 1.90078 A44 2.35828 0.00010 0.00000 -0.00560 -0.00528 2.35300 A45 2.03202 -0.00292 0.00000 -0.00303 -0.00270 2.02932 A46 1.89802 0.00180 0.00000 0.00425 0.00351 1.90153 A47 2.35422 -0.00064 0.00000 -0.00087 -0.00060 2.35361 A48 2.03053 -0.00116 0.00000 -0.00279 -0.00252 2.02801 A49 1.88974 -0.00078 0.00000 -0.00525 -0.00552 1.88423 D1 -0.72460 0.00197 0.00000 0.21736 0.21734 -0.50726 D2 1.42642 0.00148 0.00000 0.19768 0.19777 1.62419 D3 -2.73422 0.00146 0.00000 0.20575 0.20509 -2.52913 D4 -2.73893 0.00205 0.00000 0.19054 0.19115 -2.54779 D5 -0.58791 0.00156 0.00000 0.17086 0.17158 -0.41633 D6 1.53464 0.00154 0.00000 0.17893 0.17889 1.71353 D7 1.34290 0.00129 0.00000 0.20411 0.20487 1.54777 D8 -2.78926 0.00080 0.00000 0.18443 0.18530 -2.60396 D9 -0.66672 0.00078 0.00000 0.19250 0.19262 -0.47410 D10 1.65978 -0.00143 0.00000 -0.14018 -0.13966 1.52013 D11 -1.02848 -0.00143 0.00000 -0.14693 -0.14705 -1.17552 D12 -2.82417 -0.00075 0.00000 -0.16059 -0.15968 -2.98385 D13 -2.58521 -0.00193 0.00000 -0.11356 -0.11329 -2.69850 D14 1.00972 -0.00194 0.00000 -0.12031 -0.12068 0.88904 D15 -0.78598 -0.00125 0.00000 -0.13397 -0.13331 -0.91929 D16 -0.38938 -0.00157 0.00000 -0.12726 -0.12746 -0.51685 D17 -3.07765 -0.00158 0.00000 -0.13401 -0.13485 3.07069 D18 1.40984 -0.00089 0.00000 -0.14767 -0.14748 1.26236 D19 -2.93664 -0.00011 0.00000 -0.11538 -0.11602 -3.05267 D20 -0.13086 -0.00065 0.00000 -0.12970 -0.13012 -0.26098 D21 1.53560 0.00046 0.00000 -0.09657 -0.09689 1.43870 D22 -0.78496 -0.00114 0.00000 -0.12988 -0.13049 -0.91545 D23 2.02082 -0.00169 0.00000 -0.14419 -0.14459 1.87623 D24 -2.59591 -0.00058 0.00000 -0.11106 -0.11136 -2.70727 D25 1.23697 -0.00086 0.00000 -0.13319 -0.13293 1.10404 D26 -2.24044 -0.00140 0.00000 -0.14750 -0.14702 -2.38746 D27 -0.57398 -0.00030 0.00000 -0.11438 -0.11380 -0.68778 D28 -0.64042 -0.00092 0.00000 -0.00485 -0.00412 -0.64454 D29 2.66946 -0.00029 0.00000 0.00220 0.00270 2.67216 D30 2.98518 -0.00148 0.00000 -0.02198 -0.02173 2.96345 D31 0.01187 -0.00085 0.00000 -0.01493 -0.01492 -0.00304 D32 1.19339 0.00025 0.00000 -0.04164 -0.04181 1.15157 D33 -1.77992 0.00088 0.00000 -0.03459 -0.03499 -1.81492 D34 1.24569 0.00061 0.00000 0.03127 0.02930 1.27500 D35 -3.11115 -0.00143 0.00000 0.02259 0.02087 -3.09029 D36 -0.98458 -0.00084 0.00000 0.02848 0.02706 -0.95751 D37 -2.96126 0.00198 0.00000 0.02376 0.02315 -2.93811 D38 -1.03492 -0.00005 0.00000 0.01509 0.01471 -1.02021 D39 1.09165 0.00054 0.00000 0.02098 0.02091 1.11257 D40 -0.78970 0.00078 0.00000 0.00371 0.00356 -0.78615 D41 1.13664 -0.00126 0.00000 -0.00496 -0.00488 1.13176 D42 -3.01997 -0.00066 0.00000 0.00093 0.00132 -3.01866 D43 0.53534 -0.00008 0.00000 0.01672 0.01581 0.55115 D44 -2.78300 0.00022 0.00000 0.01321 0.01256 -2.77044 D45 -2.95148 -0.00059 0.00000 -0.00188 -0.00251 -2.95398 D46 0.01337 -0.00029 0.00000 -0.00539 -0.00575 0.00762 D47 -1.11646 -0.00116 0.00000 -0.01618 -0.01594 -1.13240 D48 1.84838 -0.00086 0.00000 -0.01969 -0.01918 1.82920 D49 -0.88840 -0.00192 0.00000 -0.01894 -0.01761 -0.90601 D50 -2.88539 0.00009 0.00000 -0.00124 -0.00001 -2.88540 D51 1.31255 -0.00070 0.00000 -0.01047 -0.00930 1.30325 D52 -2.94312 -0.00135 0.00000 -0.00696 -0.00656 -2.94968 D53 1.34308 0.00066 0.00000 0.01075 0.01103 1.35412 D54 -0.74217 -0.00012 0.00000 0.00152 0.00175 -0.74042 D55 1.22723 -0.00060 0.00000 -0.01553 -0.01520 1.21203 D56 -0.76975 0.00141 0.00000 0.00217 0.00240 -0.76736 D57 -2.85501 0.00063 0.00000 -0.00706 -0.00688 -2.86189 D58 -0.12761 0.00063 0.00000 0.04807 0.04812 -0.07949 D59 2.82814 0.00212 0.00000 0.05213 0.05228 2.88042 D60 -3.08093 -0.00089 0.00000 0.04546 0.04520 -3.03573 D61 -0.12519 0.00060 0.00000 0.04951 0.04936 -0.07583 D62 -0.27280 0.00200 0.00000 0.01834 0.01834 -0.25446 D63 1.75351 0.00054 0.00000 -0.02836 -0.02798 1.72553 D64 -1.91787 -0.00002 0.00000 -0.02229 -0.02184 -1.93971 D65 -2.05593 0.00104 0.00000 0.03608 0.03575 -2.02018 D66 -0.02962 -0.00042 0.00000 -0.01063 -0.01057 -0.04019 D67 2.58219 -0.00098 0.00000 -0.00456 -0.00443 2.57776 D68 1.58725 0.00145 0.00000 0.00143 0.00089 1.58814 D69 -2.66963 -0.00001 0.00000 -0.04528 -0.04543 -2.71506 D70 -0.05782 -0.00057 0.00000 -0.03920 -0.03929 -0.09711 D71 -1.95748 0.00096 0.00000 0.05693 0.05726 -1.90022 D72 1.15061 0.00102 0.00000 0.08041 0.08071 1.23132 D73 0.00407 0.00051 0.00000 0.03954 0.03950 0.04357 D74 3.11217 0.00057 0.00000 0.06302 0.06295 -3.10807 D75 2.66235 0.00061 0.00000 0.07374 0.07362 2.73597 D76 -0.51274 0.00068 0.00000 0.09721 0.09706 -0.41568 D77 2.00694 -0.00107 0.00000 -0.02763 -0.02764 1.97930 D78 -1.14369 -0.00130 0.00000 -0.03356 -0.03357 -1.17726 D79 0.04540 0.00039 0.00000 -0.02106 -0.02125 0.02415 D80 -3.10523 0.00015 0.00000 -0.02700 -0.02718 -3.13241 D81 -2.60904 0.00064 0.00000 -0.02557 -0.02536 -2.63440 D82 0.52351 0.00041 0.00000 -0.03150 -0.03129 0.49223 D83 -0.04289 -0.00005 0.00000 0.04605 0.04606 0.00317 D84 3.10582 0.00013 0.00000 0.05076 0.05078 -3.12659 D85 0.02456 -0.00029 0.00000 -0.05291 -0.05284 -0.02828 D86 -3.09055 -0.00034 0.00000 -0.07148 -0.07137 3.12126 Item Value Threshold Converged? Maximum Force 0.011615 0.000450 NO RMS Force 0.002034 0.000300 NO Maximum Displacement 0.376513 0.001800 NO RMS Displacement 0.066265 0.001200 NO Predicted change in Energy=-6.773393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.633585 1.186197 1.424572 2 1 0 -4.023083 1.343067 0.378429 3 6 0 -2.586977 2.249337 1.713601 4 1 0 -2.081519 2.558284 0.758998 5 6 0 -4.817617 1.301658 2.332062 6 1 0 -5.402258 0.386215 2.511475 7 6 0 -3.163521 3.454119 2.379730 8 1 0 -2.471679 4.296768 2.536997 9 6 0 -4.552929 3.672982 2.399360 10 6 0 -5.404544 2.571663 2.425672 11 6 0 -3.749432 1.300399 4.189963 12 6 0 -3.098315 2.544078 4.343542 13 1 0 -4.926149 4.695675 2.566362 14 1 0 -6.472061 2.652017 2.681024 15 6 0 -3.950587 3.372333 5.234891 16 6 0 -4.972534 1.339808 5.029514 17 8 0 -5.076243 2.612487 5.628218 18 8 0 -3.879216 4.504382 5.684603 19 8 0 -5.864570 0.547471 5.289495 20 1 0 -1.780139 1.809447 2.361633 21 1 0 -3.184112 0.162404 1.464590 22 1 0 -2.018874 2.716803 4.311499 23 1 0 -3.254621 0.360974 3.932867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127267 0.000000 3 C 1.519602 2.160187 0.000000 4 H 2.175895 2.321907 1.123479 0.000000 5 C 1.496263 2.109426 2.501268 3.397038 0.000000 6 H 2.224755 2.714327 3.468952 4.337783 1.100923 7 C 2.505346 3.033248 1.492525 2.144766 2.715031 8 H 3.501880 3.973741 2.209807 2.517108 3.810000 9 C 2.824802 3.129441 2.522300 3.168786 2.387000 10 C 2.461303 2.758457 2.923974 3.717590 1.402198 11 C 2.770172 3.821583 2.895540 4.016930 2.143086 12 C 3.263547 4.244966 2.695352 3.725994 2.923295 13 H 3.910350 4.103969 3.490487 3.990856 3.403825 14 H 3.432819 3.607324 4.023920 4.793728 2.163892 15 C 4.404340 5.263877 3.939547 4.918303 3.669585 16 C 3.848635 4.747005 4.184902 5.299053 2.702166 17 O 4.667569 5.502804 4.653229 5.716696 3.556656 18 O 5.405419 6.178195 4.745942 5.592906 4.730494 19 O 4.508092 5.304961 5.140620 6.235402 3.226657 20 H 2.168360 3.030083 1.124471 1.794442 3.079772 21 H 1.118830 1.810410 2.184918 2.730167 2.172268 22 H 3.644776 4.623099 2.700063 3.556588 3.708607 23 H 2.667612 3.766838 2.989449 4.034574 2.427018 6 7 8 9 10 6 H 0.000000 7 C 3.800176 0.000000 8 H 4.886856 1.101560 0.000000 9 C 3.396582 1.406678 2.177074 0.000000 10 C 2.187133 2.408947 3.404420 1.392425 0.000000 11 C 2.526834 2.873804 3.652831 3.079127 2.732807 12 C 3.649793 2.165406 2.593877 2.677717 2.999613 13 H 4.336028 2.164059 2.486848 1.101400 2.181761 14 H 2.511391 3.417687 4.327702 2.191979 1.100569 15 C 4.294327 2.962787 3.212534 2.914352 3.262940 16 C 2.726633 3.842421 4.605488 3.540831 2.912747 17 O 3.844042 3.862580 4.379063 3.438609 3.219588 18 O 5.417352 3.540827 3.454227 3.455132 4.084442 19 O 2.820839 4.920468 5.757185 4.454448 3.537012 20 H 3.894584 2.149190 2.587614 3.341041 3.704239 21 H 2.462972 3.416620 4.330194 3.882218 3.414459 22 H 4.485423 2.363383 2.418714 3.315417 3.878166 23 H 2.575526 3.462381 4.248755 3.873841 3.432339 11 12 13 14 15 11 C 0.000000 12 C 1.412189 0.000000 13 H 3.943177 3.335972 0.000000 14 H 3.393594 3.762682 2.565059 0.000000 15 C 2.329216 1.485556 3.134326 3.660454 0.000000 16 C 1.484041 2.330991 4.163065 3.079916 2.284231 17 O 2.355967 2.359506 3.706367 3.261261 1.413921 18 O 3.537839 2.500209 3.294858 4.378994 1.220193 19 O 2.499936 3.540259 5.050117 3.406212 3.412647 20 H 2.734966 2.491031 4.274296 4.777663 3.925439 21 H 3.007038 3.737391 4.979874 4.299825 5.010618 22 H 2.239599 1.093643 3.926027 4.742734 2.239171 23 H 1.092453 2.226887 4.842620 4.143417 3.353791 16 17 18 19 20 16 C 0.000000 17 O 1.410288 0.000000 18 O 3.411600 2.239491 0.000000 19 O 1.221113 2.236177 4.444647 0.000000 20 H 4.186829 4.709538 4.765599 5.181461 0.000000 21 H 4.158536 5.188339 6.094625 4.686473 2.342771 22 H 3.337030 3.330486 2.922623 4.522373 2.163855 23 H 2.260967 3.355865 4.541644 2.947380 2.596334 21 22 23 21 H 0.000000 22 H 3.998453 0.000000 23 H 2.477255 2.687074 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.420846 -0.873230 -0.272590 2 1 0 -3.272125 -0.978398 0.458844 3 6 0 -2.355069 0.574204 -0.730629 4 1 0 -3.379499 1.034021 -0.694367 5 6 0 -1.185348 -1.286659 0.463225 6 1 0 -0.934974 -2.358724 0.458865 7 6 0 -1.416618 1.392908 0.091967 8 1 0 -1.389850 2.470594 -0.134553 9 6 0 -0.945470 0.923803 1.331605 10 6 0 -0.777597 -0.446962 1.509555 11 6 0 0.240475 -0.677126 -1.016071 12 6 0 0.319953 0.732817 -1.020500 13 1 0 -0.561224 1.652371 2.062787 14 1 0 -0.198112 -0.871297 2.343456 15 6 0 1.515356 1.102043 -0.219527 16 6 0 1.415558 -1.179617 -0.261710 17 8 0 2.151759 -0.079665 0.225144 18 8 0 2.041438 2.153909 0.105570 19 8 0 1.850323 -2.285774 0.018493 20 1 0 -2.039570 0.608201 -1.809397 21 1 0 -2.633121 -1.555108 -1.133846 22 1 0 -0.024665 1.397094 -1.818015 23 1 0 -0.257370 -1.279605 -1.779369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2592074 0.8593747 0.6527790 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 468.9640422900 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.003827 -0.000881 -0.007597 Ang= 0.98 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) = -0.476421383957E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 -0.002751140 0.000964297 0.000340509 2 1 0.001111859 -0.002098607 -0.000848142 3 6 0.001600520 -0.000474431 0.000876372 4 1 -0.001793063 0.000657902 -0.000980852 5 6 0.004820655 0.000989148 -0.001602156 6 1 -0.001045855 0.000610405 -0.000173531 7 6 -0.011027976 -0.002310718 0.003055671 8 1 -0.000694322 0.000105112 0.000519469 9 6 0.009587351 0.001939004 0.001328081 10 6 0.001031448 -0.004917178 0.002196165 11 6 -0.001373258 -0.000488812 -0.004036857 12 6 0.003996985 0.001320019 -0.005038774 13 1 -0.001955833 -0.001242333 -0.000171809 14 1 0.000526921 0.003700770 -0.000956696 15 6 -0.004124909 -0.000969934 0.001827982 16 6 -0.001696168 0.001770478 0.001898076 17 8 0.002799712 0.001522240 -0.000578618 18 8 -0.000643689 -0.000356773 0.000229275 19 8 0.000134464 0.000001642 0.000266176 20 1 0.001377193 0.000300829 -0.001113066 21 1 0.000580701 0.000281276 0.001456599 22 1 0.000446438 -0.000528752 0.001090949 23 1 -0.000908033 -0.000775584 0.000415178 ------------------------------------------------------------------- Cartesian Forces: Max 0.011027976 RMS 0.002550686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008592523 RMS 0.001144690 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08245 -0.00009 0.00327 0.01038 0.01206 Eigenvalues --- 0.01362 0.01477 0.01888 0.02050 0.02455 Eigenvalues --- 0.02569 0.02989 0.03136 0.03438 0.03520 Eigenvalues --- 0.03635 0.03755 0.03905 0.04144 0.04364 Eigenvalues --- 0.04647 0.05006 0.05050 0.05608 0.06461 Eigenvalues --- 0.06546 0.06885 0.07083 0.07807 0.08506 Eigenvalues --- 0.09214 0.09850 0.10733 0.11733 0.12866 Eigenvalues --- 0.13639 0.14321 0.17455 0.18566 0.22799 Eigenvalues --- 0.24901 0.30902 0.36023 0.37325 0.38823 Eigenvalues --- 0.39358 0.40098 0.40229 0.40611 0.41633 Eigenvalues --- 0.41739 0.42003 0.43009 0.44404 0.44785 Eigenvalues --- 0.47549 0.52210 0.76869 0.87831 0.92992 Eigenvalues --- 0.94936 1.12972 1.24669 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 D75 1 -0.57857 -0.57729 -0.19491 0.14130 -0.13333 D44 D76 R12 D29 D43 1 0.12617 -0.12542 0.12442 -0.10777 0.10561 RFO step: Lambda0=3.197550006D-05 Lambda=-4.46963848D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09042777 RMS(Int)= 0.00333068 Iteration 2 RMS(Cart)= 0.00447220 RMS(Int)= 0.00123412 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00123411 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13023 0.00011 0.00000 0.00218 0.00218 2.13240 R2 2.87163 0.00014 0.00000 0.00973 0.01067 2.88230 R3 2.82753 -0.00163 0.00000 -0.04409 -0.04396 2.78356 R4 2.11428 0.00003 0.00000 0.00417 0.00417 2.11845 R5 2.12307 0.00021 0.00000 0.00204 0.00204 2.12511 R6 2.82046 0.00122 0.00000 -0.00658 -0.00606 2.81440 R7 2.12494 0.00023 0.00000 -0.00049 -0.00049 2.12446 R8 2.08044 0.00002 0.00000 0.00109 0.00109 2.08153 R9 2.64977 -0.00136 0.00000 -0.01410 -0.01465 2.63512 R10 4.04985 -0.00251 0.00000 -0.01691 -0.01702 4.03282 R11 2.08165 -0.00028 0.00000 0.00388 0.00388 2.08553 R12 2.65824 -0.00859 0.00000 -0.05954 -0.05931 2.59893 R13 4.09202 -0.00285 0.00000 0.00515 0.00490 4.09692 R14 2.63130 -0.00101 0.00000 0.03260 0.03229 2.66360 R15 2.08135 -0.00052 0.00000 -0.00102 -0.00102 2.08032 R16 2.07977 -0.00046 0.00000 -0.00254 -0.00254 2.07723 R17 2.66865 0.00084 0.00000 -0.00595 -0.00633 2.66232 R18 2.80443 0.00242 0.00000 0.01200 0.01240 2.81683 R19 2.06444 0.00016 0.00000 0.00431 0.00431 2.06874 R20 2.80729 0.00263 0.00000 0.01170 0.01138 2.81867 R21 2.06669 0.00033 0.00000 -0.00013 -0.00013 2.06656 R22 2.67192 -0.00351 0.00000 -0.01210 -0.01243 2.65950 R23 2.30583 -0.00028 0.00000 0.00003 0.00003 2.30586 R24 2.66506 -0.00070 0.00000 0.00390 0.00401 2.66907 R25 2.30757 -0.00004 0.00000 -0.00115 -0.00115 2.30642 A1 1.89350 0.00000 0.00000 -0.00120 -0.00026 1.89324 A2 1.85323 0.00068 0.00000 0.00605 0.00646 1.85969 A3 1.87480 -0.00044 0.00000 -0.00799 -0.00839 1.86641 A4 1.95592 -0.00106 0.00000 0.01870 0.01632 1.97224 A5 1.93553 0.00035 0.00000 -0.01380 -0.01354 1.92199 A6 1.94639 0.00049 0.00000 -0.00199 -0.00097 1.94541 A7 1.91840 -0.00047 0.00000 -0.00749 -0.00682 1.91158 A8 1.96446 -0.00028 0.00000 -0.00402 -0.00516 1.95930 A9 1.90722 0.00059 0.00000 0.00963 0.00961 1.91683 A10 1.90820 0.00016 0.00000 -0.00266 -0.00223 1.90597 A11 1.84879 0.00005 0.00000 -0.00237 -0.00251 1.84628 A12 1.91319 -0.00003 0.00000 0.00706 0.00724 1.92043 A13 2.04306 0.00035 0.00000 0.01068 0.01111 2.05417 A14 2.02819 -0.00003 0.00000 0.02377 0.02418 2.05237 A15 1.70250 0.00106 0.00000 0.04014 0.03868 1.74118 A16 2.11761 -0.00020 0.00000 -0.01496 -0.01667 2.10094 A17 1.69403 -0.00012 0.00000 -0.00550 -0.00490 1.68913 A18 1.72267 -0.00115 0.00000 -0.07452 -0.07527 1.64739 A19 2.02483 -0.00019 0.00000 -0.00222 -0.00156 2.02327 A20 2.10990 0.00092 0.00000 0.02256 0.02249 2.13239 A21 1.62471 0.00010 0.00000 0.01662 0.01491 1.63962 A22 2.09363 -0.00080 0.00000 -0.01983 -0.02026 2.07337 A23 1.74477 -0.00032 0.00000 -0.02511 -0.02328 1.72149 A24 1.65337 0.00046 0.00000 0.00829 0.00713 1.66050 A25 2.07293 0.00026 0.00000 -0.01091 -0.01131 2.06162 A26 2.07292 0.00224 0.00000 0.07250 0.07282 2.14574 A27 2.12269 -0.00240 0.00000 -0.06013 -0.06024 2.06245 A28 2.04778 0.00063 0.00000 0.00397 0.00302 2.05080 A29 2.08016 0.00355 0.00000 0.06834 0.06867 2.14883 A30 2.14108 -0.00411 0.00000 -0.07425 -0.07384 2.06724 A31 1.90030 -0.00026 0.00000 0.04630 0.04043 1.94073 A32 1.65051 0.00141 0.00000 0.07143 0.07263 1.72314 A33 1.59304 -0.00066 0.00000 -0.07524 -0.07266 1.52038 A34 1.87035 -0.00115 0.00000 0.00488 0.00365 1.87400 A35 2.18227 0.00098 0.00000 0.01983 0.01982 2.20208 A36 2.12853 0.00000 0.00000 -0.04149 -0.04047 2.08806 A37 1.83134 -0.00022 0.00000 -0.01560 -0.02113 1.81021 A38 1.86770 -0.00021 0.00000 -0.05160 -0.05046 1.81724 A39 1.50753 0.00087 0.00000 0.04858 0.05110 1.55863 A40 1.86685 -0.00067 0.00000 -0.00531 -0.00421 1.86264 A41 2.20308 0.00040 0.00000 0.01107 0.01032 2.21340 A42 2.08953 0.00005 0.00000 0.00119 0.00103 2.09056 A43 1.90078 0.00082 0.00000 0.00365 0.00310 1.90388 A44 2.35300 0.00041 0.00000 0.00100 0.00127 2.35427 A45 2.02932 -0.00124 0.00000 -0.00461 -0.00433 2.02499 A46 1.90153 0.00044 0.00000 -0.00671 -0.00624 1.89529 A47 2.35361 -0.00011 0.00000 0.00070 0.00046 2.35407 A48 2.02801 -0.00034 0.00000 0.00605 0.00580 2.03381 A49 1.88423 0.00055 0.00000 0.00407 0.00376 1.88799 D1 -0.50726 0.00106 0.00000 0.11501 0.11489 -0.39237 D2 1.62419 0.00074 0.00000 0.10345 0.10372 1.72791 D3 -2.52913 0.00093 0.00000 0.11658 0.11632 -2.41281 D4 -2.54779 0.00084 0.00000 0.09749 0.09743 -2.45035 D5 -0.41633 0.00052 0.00000 0.08593 0.08626 -0.33007 D6 1.71353 0.00071 0.00000 0.09906 0.09886 1.81239 D7 1.54777 0.00073 0.00000 0.09658 0.09690 1.64467 D8 -2.60396 0.00041 0.00000 0.08502 0.08573 -2.51823 D9 -0.47410 0.00060 0.00000 0.09815 0.09832 -0.37577 D10 1.52013 -0.00084 0.00000 -0.05364 -0.05330 1.46683 D11 -1.17552 -0.00107 0.00000 -0.09279 -0.09320 -1.26873 D12 -2.98385 -0.00031 0.00000 -0.03527 -0.03415 -3.01800 D13 -2.69850 -0.00100 0.00000 -0.04111 -0.04036 -2.73886 D14 0.88904 -0.00123 0.00000 -0.08026 -0.08026 0.80878 D15 -0.91929 -0.00048 0.00000 -0.02275 -0.02121 -0.94050 D16 -0.51685 -0.00097 0.00000 -0.04660 -0.04655 -0.56339 D17 3.07069 -0.00120 0.00000 -0.08575 -0.08645 2.98424 D18 1.26236 -0.00044 0.00000 -0.02823 -0.02740 1.23497 D19 -3.05267 0.00004 0.00000 -0.05302 -0.05341 -3.10608 D20 -0.26098 -0.00035 0.00000 -0.05577 -0.05573 -0.31671 D21 1.43870 0.00037 0.00000 -0.03292 -0.03460 1.40410 D22 -0.91545 -0.00064 0.00000 -0.06723 -0.06713 -0.98259 D23 1.87623 -0.00103 0.00000 -0.06998 -0.06945 1.80678 D24 -2.70727 -0.00031 0.00000 -0.04713 -0.04832 -2.75559 D25 1.10404 -0.00050 0.00000 -0.06762 -0.06736 1.03668 D26 -2.38746 -0.00090 0.00000 -0.07036 -0.06968 -2.45714 D27 -0.68778 -0.00017 0.00000 -0.04752 -0.04854 -0.73632 D28 -0.64454 -0.00029 0.00000 0.01864 0.01856 -0.62598 D29 2.67216 -0.00029 0.00000 0.03841 0.03982 2.71197 D30 2.96345 -0.00068 0.00000 -0.02992 -0.03045 2.93299 D31 -0.00304 -0.00068 0.00000 -0.01015 -0.00920 -0.01224 D32 1.15157 0.00029 0.00000 0.03084 0.02738 1.17895 D33 -1.81492 0.00029 0.00000 0.05062 0.04863 -1.76628 D34 1.27500 0.00009 0.00000 -0.14422 -0.14716 1.12784 D35 -3.09029 -0.00065 0.00000 -0.10127 -0.10065 3.09225 D36 -0.95751 -0.00061 0.00000 -0.14569 -0.14687 -1.10438 D37 -2.93811 0.00065 0.00000 -0.12584 -0.12817 -3.06629 D38 -1.02021 -0.00009 0.00000 -0.08289 -0.08166 -1.10187 D39 1.11257 -0.00005 0.00000 -0.12732 -0.12789 0.98468 D40 -0.78615 0.00012 0.00000 -0.16141 -0.16268 -0.94882 D41 1.13176 -0.00061 0.00000 -0.11846 -0.11617 1.01559 D42 -3.01866 -0.00058 0.00000 -0.16289 -0.16239 3.10214 D43 0.55115 -0.00016 0.00000 -0.01040 -0.00974 0.54140 D44 -2.77044 0.00018 0.00000 -0.00791 -0.00814 -2.77858 D45 -2.95398 -0.00043 0.00000 -0.00934 -0.00810 -2.96209 D46 0.00762 -0.00009 0.00000 -0.00684 -0.00650 0.00112 D47 -1.13240 -0.00071 0.00000 -0.03842 -0.03560 -1.16800 D48 1.82920 -0.00036 0.00000 -0.03592 -0.03400 1.79520 D49 -0.90601 -0.00116 0.00000 -0.14071 -0.13896 -1.04497 D50 -2.88540 -0.00021 0.00000 -0.10589 -0.10593 -2.99133 D51 1.30325 -0.00052 0.00000 -0.11719 -0.11637 1.18688 D52 -2.94968 -0.00094 0.00000 -0.13839 -0.13702 -3.08670 D53 1.35412 0.00001 0.00000 -0.10357 -0.10400 1.25012 D54 -0.74042 -0.00030 0.00000 -0.11487 -0.11443 -0.85485 D55 1.21203 -0.00016 0.00000 -0.11483 -0.11321 1.09882 D56 -0.76736 0.00079 0.00000 -0.08001 -0.08018 -0.84754 D57 -2.86189 0.00048 0.00000 -0.09131 -0.09061 -2.95251 D58 -0.07949 0.00017 0.00000 0.02402 0.02397 -0.05552 D59 2.88042 0.00102 0.00000 0.01925 0.01873 2.89915 D60 -3.03573 -0.00069 0.00000 0.00705 0.00836 -3.02737 D61 -0.07583 0.00016 0.00000 0.00227 0.00312 -0.07270 D62 -0.25446 0.00142 0.00000 0.16843 0.16938 -0.08507 D63 1.72553 0.00079 0.00000 0.10100 0.10237 1.82790 D64 -1.93971 0.00033 0.00000 0.11390 0.11596 -1.82375 D65 -2.02018 0.00040 0.00000 0.06846 0.06814 -1.95204 D66 -0.04019 -0.00022 0.00000 0.00103 0.00112 -0.03907 D67 2.57776 -0.00069 0.00000 0.01392 0.01471 2.59247 D68 1.58814 0.00086 0.00000 0.11667 0.11586 1.70400 D69 -2.71506 0.00024 0.00000 0.04924 0.04884 -2.66621 D70 -0.09711 -0.00023 0.00000 0.06213 0.06243 -0.03468 D71 -1.90022 0.00011 0.00000 -0.09508 -0.09226 -1.99247 D72 1.23132 0.00019 0.00000 -0.08985 -0.08773 1.14360 D73 0.04357 0.00011 0.00000 -0.01877 -0.01931 0.02426 D74 -3.10807 0.00019 0.00000 -0.01353 -0.01478 -3.12285 D75 2.73597 0.00000 0.00000 -0.04571 -0.04474 2.69123 D76 -0.41568 0.00008 0.00000 -0.04048 -0.04021 -0.45589 D77 1.97930 -0.00031 0.00000 -0.02651 -0.02951 1.94979 D78 -1.17726 -0.00054 0.00000 -0.02284 -0.02546 -1.20271 D79 0.02415 0.00034 0.00000 0.01703 0.01760 0.04175 D80 -3.13241 0.00011 0.00000 0.02070 0.02165 -3.11076 D81 -2.63440 0.00063 0.00000 0.00142 0.00167 -2.63273 D82 0.49223 0.00040 0.00000 0.00509 0.00572 0.49795 D83 0.00317 -0.00026 0.00000 -0.02873 -0.02974 -0.02657 D84 -3.12659 -0.00008 0.00000 -0.03167 -0.03297 3.12363 D85 -0.02828 0.00008 0.00000 0.02953 0.03043 0.00216 D86 3.12126 0.00002 0.00000 0.02541 0.02686 -3.13506 Item Value Threshold Converged? Maximum Force 0.008593 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.362196 0.001800 NO RMS Displacement 0.090600 0.001200 NO Predicted change in Energy=-3.550741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.577639 1.179327 1.412554 2 1 0 -3.943019 1.272709 0.349019 3 6 0 -2.584923 2.305233 1.683181 4 1 0 -2.158111 2.672090 0.709589 5 6 0 -4.771011 1.244856 2.273537 6 1 0 -5.335713 0.313454 2.437560 7 6 0 -3.210687 3.447681 2.405186 8 1 0 -2.553682 4.312391 2.601617 9 6 0 -4.573441 3.627313 2.450581 10 6 0 -5.395846 2.483052 2.418221 11 6 0 -3.832178 1.310899 4.188876 12 6 0 -3.076358 2.489499 4.345305 13 1 0 -5.042189 4.598071 2.673736 14 1 0 -6.456643 2.593004 2.684518 15 6 0 -3.857778 3.383832 5.247718 16 6 0 -5.052153 1.449061 5.034137 17 8 0 -5.026884 2.716156 5.657622 18 8 0 -3.701145 4.509950 5.690704 19 8 0 -6.013775 0.739136 5.280955 20 1 0 -1.711439 1.910431 2.270560 21 1 0 -3.065727 0.185486 1.495938 22 1 0 -1.987526 2.580637 4.300065 23 1 0 -3.436697 0.314299 3.967916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.128419 0.000000 3 C 1.525250 2.165760 0.000000 4 H 2.176594 2.296557 1.124559 0.000000 5 C 1.472998 2.095261 2.500380 3.363060 0.000000 6 H 2.211605 2.687335 3.478953 4.318124 1.101499 7 C 2.503079 3.081337 1.489316 2.141146 2.702662 8 H 3.504062 4.030400 2.207530 2.535120 3.799205 9 C 2.839324 3.218409 2.508187 3.126871 2.397182 10 C 2.452946 2.803076 2.910875 3.665799 1.394447 11 C 2.791069 3.841647 2.970329 4.093993 2.134079 12 C 3.250979 4.266378 2.713369 3.754324 2.951814 13 H 3.927251 4.203632 3.503779 3.985622 3.387883 14 H 3.450368 3.676417 4.009452 4.731170 2.197217 15 C 4.432472 5.334919 3.935666 4.897965 3.775575 16 C 3.919542 4.817843 4.248430 5.345371 2.782382 17 O 4.741598 5.607100 4.682757 5.719688 3.698949 18 O 5.423179 6.250746 4.708181 5.529031 4.845872 19 O 4.592717 5.375567 5.210918 6.284890 3.293141 20 H 2.180226 3.013130 1.124214 1.793396 3.131130 21 H 1.121038 1.807517 2.181641 2.761397 2.152885 22 H 3.581877 4.598412 2.698298 3.595689 3.693090 23 H 2.701483 3.777741 3.147912 4.220267 2.348882 6 7 8 9 10 6 H 0.000000 7 C 3.786841 0.000000 8 H 4.874229 1.103614 0.000000 9 C 3.400425 1.375292 2.138123 0.000000 10 C 2.170517 2.388640 3.384969 1.409514 0.000000 11 C 2.514482 2.851954 3.628071 2.989468 2.637085 12 C 3.671423 2.167999 2.576155 2.669430 3.015579 13 H 4.301148 2.179430 2.505890 1.100860 2.159552 14 H 2.552219 3.368194 4.265709 2.161243 1.099224 15 C 4.416843 2.915955 3.092692 2.897487 3.344115 16 C 2.848196 3.781119 4.512003 3.413021 2.833774 17 O 4.029534 3.796319 4.243096 3.364659 3.268667 18 O 5.555657 3.487634 3.301236 3.469632 4.205885 19 O 2.953958 4.843921 5.649713 4.292685 3.408566 20 H 3.964036 2.151513 2.566785 3.342327 3.731561 21 H 2.460866 3.389641 4.303030 3.876947 3.399833 22 H 4.451898 2.416289 2.490830 3.347100 3.894547 23 H 2.438903 3.508745 4.316391 3.817140 3.308067 11 12 13 14 15 11 C 0.000000 12 C 1.408841 0.000000 13 H 3.816448 3.332373 0.000000 14 H 3.285529 3.767658 2.453791 0.000000 15 C 2.327843 1.491576 3.082627 3.734903 0.000000 16 C 1.490602 2.336828 3.935461 2.966800 2.283744 17 O 2.357814 2.361800 3.527805 3.301321 1.407345 18 O 3.536465 2.506527 3.302765 4.506062 1.220209 19 O 2.505777 3.545085 4.757410 3.220937 3.412308 20 H 2.921799 2.550077 4.298820 4.811883 3.954890 21 H 3.017601 3.664353 4.976396 4.325179 4.993257 22 H 2.242172 1.093576 4.005740 4.752173 2.245220 23 H 1.094732 2.236909 4.754283 3.994956 3.352199 16 17 18 19 20 16 C 0.000000 17 O 1.412410 0.000000 18 O 3.409596 2.230779 0.000000 19 O 1.220504 2.241526 4.442431 0.000000 20 H 4.360113 4.807656 4.734323 5.380010 0.000000 21 H 4.249865 5.250718 6.058118 4.829479 2.325848 22 H 3.348322 3.331520 2.931316 4.534749 2.155062 23 H 2.243704 3.339568 4.543282 2.923335 2.899167 21 22 23 21 H 0.000000 22 H 3.842186 0.000000 23 H 2.502975 2.710480 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.491548 -0.733363 -0.359889 2 1 0 -3.372823 -0.901355 0.324555 3 6 0 -2.356819 0.764236 -0.615689 4 1 0 -3.344939 1.267752 -0.429349 5 6 0 -1.317674 -1.309322 0.318353 6 1 0 -1.138827 -2.390054 0.202885 7 6 0 -1.316789 1.392361 0.245624 8 1 0 -1.193015 2.483398 0.134798 9 6 0 -0.844901 0.784525 1.385485 10 6 0 -0.807873 -0.624065 1.420626 11 6 0 0.222454 -0.656103 -1.006640 12 6 0 0.327330 0.748816 -1.012526 13 1 0 -0.347939 1.337875 2.197105 14 1 0 -0.227246 -1.112874 2.215756 15 6 0 1.545503 1.091543 -0.222975 16 6 0 1.400435 -1.187228 -0.263565 17 8 0 2.174706 -0.097126 0.191502 18 8 0 2.089256 2.130664 0.113880 19 8 0 1.808198 -2.301891 0.020842 20 1 0 -2.120495 0.946168 -1.699621 21 1 0 -2.715601 -1.269713 -1.318457 22 1 0 -0.022316 1.428830 -1.794342 23 1 0 -0.254792 -1.271599 -1.775951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2737424 0.8555094 0.6468567 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 469.0140266443 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999465 -0.028820 -0.003417 0.015058 Ang= -3.75 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) = -0.479325086293E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 0.013627223 -0.001118415 -0.008060533 2 1 0.001139718 -0.001422692 -0.000548663 3 6 -0.000333536 -0.003432585 -0.000338046 4 1 -0.001805041 0.000684650 -0.000193107 5 6 -0.015709797 0.004579905 0.006481475 6 1 -0.001042309 -0.000628835 -0.001095412 7 6 0.018047444 0.007418524 0.000473298 8 1 0.001791404 -0.000537301 0.000274503 9 6 -0.024495846 -0.007900405 -0.002420068 10 6 0.003578357 0.009661984 0.001434414 11 6 0.003598720 -0.006984215 0.005622707 12 6 -0.003006051 -0.001371174 0.000758398 13 1 0.003071905 0.001357343 0.000157451 14 1 -0.000910872 -0.003412723 -0.000938319 15 6 0.001198124 -0.001122048 -0.001071203 16 6 0.001274366 0.005049734 -0.000454983 17 8 -0.002684226 -0.003299501 -0.000746237 18 8 0.000660620 0.000486945 0.000231795 19 8 0.001025188 0.000790837 0.000636790 20 1 -0.000095948 0.000204364 -0.000547598 21 1 0.000305184 0.000217239 0.001039447 22 1 -0.000874100 0.000077255 -0.001136946 23 1 0.001639473 0.000701112 0.000440838 ------------------------------------------------------------------- Cartesian Forces: Max 0.024495846 RMS 0.005294239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017497649 RMS 0.002193712 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08269 -0.00500 0.00405 0.01041 0.01209 Eigenvalues --- 0.01371 0.01534 0.01878 0.02149 0.02446 Eigenvalues --- 0.02564 0.03025 0.03421 0.03443 0.03517 Eigenvalues --- 0.03656 0.03776 0.03940 0.04214 0.04540 Eigenvalues --- 0.04711 0.05027 0.05106 0.05640 0.06477 Eigenvalues --- 0.06705 0.06946 0.07098 0.07811 0.08481 Eigenvalues --- 0.09263 0.09889 0.10729 0.11812 0.12873 Eigenvalues --- 0.13718 0.14396 0.17656 0.18564 0.22853 Eigenvalues --- 0.24900 0.31361 0.36095 0.37464 0.38850 Eigenvalues --- 0.39393 0.40120 0.40231 0.40611 0.41642 Eigenvalues --- 0.41775 0.42031 0.43142 0.44479 0.44824 Eigenvalues --- 0.47616 0.52594 0.77194 0.87894 0.92988 Eigenvalues --- 0.95086 1.13071 1.24681 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 D75 1 -0.58017 -0.57792 -0.19525 0.14448 -0.13082 R12 D44 D76 D68 D29 1 0.12598 0.12490 -0.12301 0.11033 -0.10729 RFO step: Lambda0=6.698701218D-06 Lambda=-9.95129947D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.796 Iteration 1 RMS(Cart)= 0.08950724 RMS(Int)= 0.00374841 Iteration 2 RMS(Cart)= 0.00540288 RMS(Int)= 0.00110532 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00110527 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13240 0.00003 0.00000 -0.00368 -0.00368 2.12873 R2 2.88230 -0.00190 0.00000 -0.00110 -0.00266 2.87964 R3 2.78356 0.01477 0.00000 0.05054 0.04938 2.83295 R4 2.11845 0.00002 0.00000 -0.00021 -0.00021 2.11824 R5 2.12511 -0.00029 0.00000 0.00056 0.00056 2.12567 R6 2.81440 0.00208 0.00000 0.00038 0.00024 2.81464 R7 2.12446 -0.00043 0.00000 -0.00127 -0.00127 2.12319 R8 2.08153 0.00090 0.00000 0.00127 0.00127 2.08281 R9 2.63512 0.00225 0.00000 0.00096 0.00157 2.63670 R10 4.03282 0.00476 0.00000 0.11131 0.11232 4.14514 R11 2.08553 0.00069 0.00000 -0.00265 -0.00265 2.08288 R12 2.59893 0.01750 0.00000 0.07596 0.07569 2.67461 R13 4.09692 0.00199 0.00000 0.00414 0.00387 4.10079 R14 2.66360 -0.00522 0.00000 -0.04641 -0.04602 2.61758 R15 2.08032 -0.00008 0.00000 -0.00174 -0.00174 2.07858 R16 2.07723 0.00031 0.00000 0.00407 0.00407 2.08130 R17 2.66232 -0.00037 0.00000 0.00018 0.00071 2.66304 R18 2.81683 -0.00083 0.00000 0.00538 0.00539 2.82222 R19 2.06874 -0.00013 0.00000 -0.00541 -0.00541 2.06334 R20 2.81867 -0.00104 0.00000 -0.00065 -0.00106 2.81761 R21 2.06656 -0.00082 0.00000 -0.00340 -0.00340 2.06316 R22 2.65950 0.00092 0.00000 -0.00266 -0.00223 2.65727 R23 2.30586 0.00062 0.00000 0.00132 0.00132 2.30718 R24 2.66907 -0.00357 0.00000 -0.02021 -0.01953 2.64954 R25 2.30642 -0.00114 0.00000 0.00042 0.00042 2.30684 A1 1.89324 0.00018 0.00000 0.00800 0.01016 1.90340 A2 1.85969 0.00047 0.00000 0.00468 0.00558 1.86527 A3 1.86641 -0.00041 0.00000 -0.00439 -0.00505 1.86136 A4 1.97224 -0.00131 0.00000 0.00807 0.00356 1.97580 A5 1.92199 0.00031 0.00000 -0.00163 -0.00118 1.92080 A6 1.94541 0.00080 0.00000 -0.01451 -0.01278 1.93264 A7 1.91158 -0.00102 0.00000 -0.01051 -0.00892 1.90265 A8 1.95930 0.00159 0.00000 0.02286 0.02057 1.97987 A9 1.91683 0.00002 0.00000 0.00004 0.00003 1.91686 A10 1.90597 -0.00030 0.00000 -0.01591 -0.01495 1.89102 A11 1.84628 0.00066 0.00000 0.01610 0.01566 1.86194 A12 1.92043 -0.00101 0.00000 -0.01323 -0.01279 1.90764 A13 2.05417 -0.00008 0.00000 -0.00731 -0.00801 2.04616 A14 2.05237 0.00069 0.00000 0.01953 0.02078 2.07315 A15 1.74118 -0.00290 0.00000 -0.07813 -0.07952 1.66166 A16 2.10094 -0.00074 0.00000 -0.00806 -0.00850 2.09244 A17 1.68913 0.00043 0.00000 0.00090 0.00159 1.69072 A18 1.64739 0.00271 0.00000 0.06582 0.06553 1.71292 A19 2.02327 -0.00053 0.00000 0.00998 0.00897 2.03224 A20 2.13239 -0.00135 0.00000 -0.03150 -0.03001 2.10238 A21 1.63962 -0.00071 0.00000 -0.06633 -0.06659 1.57303 A22 2.07337 0.00201 0.00000 0.01957 0.01934 2.09270 A23 1.72149 0.00048 0.00000 -0.00441 -0.00313 1.71836 A24 1.66050 -0.00018 0.00000 0.07277 0.07013 1.73064 A25 2.06162 -0.00011 0.00000 0.01181 0.00939 2.07101 A26 2.14574 -0.00333 0.00000 -0.08275 -0.08140 2.06434 A27 2.06245 0.00333 0.00000 0.06939 0.07037 2.13281 A28 2.05080 0.00066 0.00000 0.01084 0.00923 2.06003 A29 2.14883 -0.00399 0.00000 -0.05455 -0.05417 2.09466 A30 2.06724 0.00335 0.00000 0.04910 0.04985 2.11709 A31 1.94073 -0.00116 0.00000 -0.06954 -0.07092 1.86981 A32 1.72314 -0.00071 0.00000 0.01969 0.01912 1.74225 A33 1.52038 0.00173 0.00000 0.02688 0.02745 1.54783 A34 1.87400 -0.00055 0.00000 -0.01515 -0.01597 1.85803 A35 2.20208 -0.00042 0.00000 0.00258 0.00327 2.20535 A36 2.08806 0.00105 0.00000 0.02692 0.02651 2.11457 A37 1.81021 0.00192 0.00000 0.07395 0.07198 1.88219 A38 1.81724 0.00009 0.00000 -0.07697 -0.07499 1.74225 A39 1.55863 -0.00163 0.00000 -0.01856 -0.01802 1.54062 A40 1.86264 -0.00056 0.00000 0.00635 0.00678 1.86943 A41 2.21340 0.00024 0.00000 -0.01417 -0.01319 2.20021 A42 2.09056 0.00021 0.00000 0.01625 0.01487 2.10543 A43 1.90388 0.00059 0.00000 0.00009 -0.00079 1.90309 A44 2.35427 -0.00086 0.00000 -0.00195 -0.00153 2.35274 A45 2.02499 0.00027 0.00000 0.00194 0.00237 2.02735 A46 1.89529 0.00170 0.00000 0.01514 0.01488 1.91017 A47 2.35407 -0.00020 0.00000 -0.00608 -0.00596 2.34811 A48 2.03381 -0.00150 0.00000 -0.00903 -0.00891 2.02490 A49 1.88799 -0.00115 0.00000 -0.00429 -0.00410 1.88389 D1 -0.39237 0.00095 0.00000 0.16078 0.16066 -0.23171 D2 1.72791 0.00091 0.00000 0.14850 0.14902 1.87693 D3 -2.41281 0.00073 0.00000 0.14737 0.14690 -2.26591 D4 -2.45035 0.00104 0.00000 0.14485 0.14470 -2.30565 D5 -0.33007 0.00100 0.00000 0.13256 0.13306 -0.19701 D6 1.81239 0.00082 0.00000 0.13144 0.13094 1.94333 D7 1.64467 0.00073 0.00000 0.15922 0.15980 1.80447 D8 -2.51823 0.00069 0.00000 0.14693 0.14816 -2.37008 D9 -0.37577 0.00051 0.00000 0.14581 0.14604 -0.22973 D10 1.46683 -0.00005 0.00000 -0.11163 -0.11135 1.35548 D11 -1.26873 0.00045 0.00000 -0.12028 -0.12038 -1.38911 D12 -3.01800 -0.00126 0.00000 -0.15796 -0.15588 3.10931 D13 -2.73886 -0.00029 0.00000 -0.09411 -0.09301 -2.83187 D14 0.80878 0.00022 0.00000 -0.10275 -0.10205 0.70673 D15 -0.94050 -0.00149 0.00000 -0.14044 -0.13754 -1.07804 D16 -0.56339 -0.00026 0.00000 -0.10149 -0.10186 -0.66525 D17 2.98424 0.00025 0.00000 -0.11013 -0.11089 2.87335 D18 1.23497 -0.00146 0.00000 -0.14782 -0.14639 1.08858 D19 -3.10608 0.00014 0.00000 -0.08936 -0.09070 3.08641 D20 -0.31671 0.00096 0.00000 -0.09096 -0.09159 -0.40830 D21 1.40410 0.00006 0.00000 -0.05225 -0.05457 1.34953 D22 -0.98259 -0.00032 0.00000 -0.09862 -0.09901 -1.08159 D23 1.80678 0.00050 0.00000 -0.10022 -0.09990 1.70688 D24 -2.75559 -0.00040 0.00000 -0.06151 -0.06288 -2.81847 D25 1.03668 -0.00026 0.00000 -0.09578 -0.09571 0.94098 D26 -2.45714 0.00056 0.00000 -0.09738 -0.09660 -2.55373 D27 -0.73632 -0.00034 0.00000 -0.05867 -0.05958 -0.79590 D28 -0.62598 0.00063 0.00000 0.02972 0.02956 -0.59642 D29 2.71197 0.00011 0.00000 -0.00829 -0.00723 2.70474 D30 2.93299 0.00097 0.00000 0.02041 0.01991 2.95290 D31 -0.01224 0.00045 0.00000 -0.01759 -0.01689 -0.02913 D32 1.17895 -0.00105 0.00000 -0.01931 -0.02034 1.15861 D33 -1.76628 -0.00157 0.00000 -0.05732 -0.05713 -1.82342 D34 1.12784 0.00097 0.00000 -0.02968 -0.03005 1.09779 D35 3.09225 -0.00037 0.00000 -0.05991 -0.06156 3.03069 D36 -1.10438 0.00093 0.00000 -0.02812 -0.02902 -1.13340 D37 -3.06629 0.00032 0.00000 -0.05541 -0.05464 -3.12093 D38 -1.10187 -0.00101 0.00000 -0.08564 -0.08615 -1.18802 D39 0.98468 0.00028 0.00000 -0.05385 -0.05361 0.93107 D40 -0.94882 0.00014 0.00000 -0.05126 -0.04945 -0.99827 D41 1.01559 -0.00120 0.00000 -0.08149 -0.08096 0.93463 D42 3.10214 0.00010 0.00000 -0.04969 -0.04842 3.05372 D43 0.54140 0.00039 0.00000 0.02865 0.02798 0.56938 D44 -2.77858 -0.00001 0.00000 0.02590 0.02518 -2.75340 D45 -2.96209 0.00072 0.00000 0.02476 0.02460 -2.93749 D46 0.00112 0.00032 0.00000 0.02201 0.02180 0.02291 D47 -1.16800 0.00160 0.00000 0.06639 0.06901 -1.09899 D48 1.79520 0.00120 0.00000 0.06364 0.06621 1.86141 D49 -1.04497 -0.00028 0.00000 -0.08988 -0.09130 -1.13627 D50 -2.99133 -0.00041 0.00000 -0.09610 -0.09411 -3.08544 D51 1.18688 -0.00018 0.00000 -0.09734 -0.09759 1.08930 D52 -3.08670 0.00034 0.00000 -0.08578 -0.08765 3.10883 D53 1.25012 0.00021 0.00000 -0.09200 -0.09046 1.15966 D54 -0.85485 0.00044 0.00000 -0.09324 -0.09394 -0.94879 D55 1.09882 -0.00178 0.00000 -0.12167 -0.12469 0.97414 D56 -0.84754 -0.00191 0.00000 -0.12789 -0.12749 -0.97503 D57 -2.95251 -0.00168 0.00000 -0.12913 -0.13097 -3.08348 D58 -0.05552 0.00006 0.00000 0.00539 0.00511 -0.05040 D59 2.89915 -0.00028 0.00000 0.02977 0.03032 2.92947 D60 -3.02737 0.00111 0.00000 0.02357 0.02403 -3.00334 D61 -0.07270 0.00077 0.00000 0.04794 0.04924 -0.02347 D62 -0.08507 -0.00161 0.00000 0.08560 0.08433 -0.00074 D63 1.82790 -0.00093 0.00000 0.03277 0.03285 1.86075 D64 -1.82375 -0.00112 0.00000 0.05590 0.05577 -1.76798 D65 -1.95204 0.00000 0.00000 0.10130 0.09960 -1.85245 D66 -0.03907 0.00068 0.00000 0.04847 0.04812 0.00905 D67 2.59247 0.00049 0.00000 0.07161 0.07104 2.66350 D68 1.70400 -0.00047 0.00000 0.06551 0.06443 1.76843 D69 -2.66621 0.00021 0.00000 0.01269 0.01295 -2.65327 D70 -0.03468 0.00002 0.00000 0.03582 0.03587 0.00119 D71 -1.99247 0.00131 0.00000 0.03215 0.03375 -1.95872 D72 1.14360 0.00151 0.00000 0.03778 0.03917 1.18277 D73 0.02426 -0.00043 0.00000 -0.04060 -0.04083 -0.01656 D74 -3.12285 -0.00024 0.00000 -0.03498 -0.03541 3.12493 D75 2.69123 -0.00047 0.00000 -0.01497 -0.01509 2.67614 D76 -0.45589 -0.00028 0.00000 -0.00935 -0.00967 -0.46556 D77 1.94979 0.00128 0.00000 0.01223 0.01047 1.96027 D78 -1.20271 0.00121 0.00000 0.02208 0.02083 -1.18188 D79 0.04175 -0.00068 0.00000 -0.04081 -0.04062 0.00113 D80 -3.11076 -0.00075 0.00000 -0.03096 -0.03026 -3.14102 D81 -2.63273 -0.00054 0.00000 -0.05162 -0.05240 -2.68513 D82 0.49795 -0.00061 0.00000 -0.04177 -0.04204 0.45591 D83 -0.02657 0.00040 0.00000 0.01560 0.01502 -0.01156 D84 3.12363 0.00047 0.00000 0.00786 0.00685 3.13048 D85 0.00216 0.00000 0.00000 0.01448 0.01515 0.01730 D86 -3.13506 -0.00016 0.00000 0.01003 0.01086 -3.12421 Item Value Threshold Converged? Maximum Force 0.017498 0.000450 NO RMS Force 0.002194 0.000300 NO Maximum Displacement 0.368072 0.001800 NO RMS Displacement 0.089542 0.001200 NO Predicted change in Energy=-8.026329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.524487 1.185296 1.466333 2 1 0 -3.800687 1.151841 0.374757 3 6 0 -2.602392 2.373754 1.710048 4 1 0 -2.238730 2.764535 0.719926 5 6 0 -4.807545 1.265248 2.237543 6 1 0 -5.383679 0.333166 2.356197 7 6 0 -3.258451 3.492073 2.443115 8 1 0 -2.620864 4.355590 2.693502 9 6 0 -4.666058 3.637836 2.418691 10 6 0 -5.450741 2.498720 2.345494 11 6 0 -3.854429 1.237897 4.212974 12 6 0 -3.056972 2.396107 4.305199 13 1 0 -5.091025 4.629602 2.632394 14 1 0 -6.537166 2.540004 2.521585 15 6 0 -3.753377 3.335701 5.230032 16 6 0 -5.049614 1.477307 5.075888 17 8 0 -4.945039 2.738948 5.678504 18 8 0 -3.517976 4.454959 5.657189 19 8 0 -6.049503 0.833500 5.351400 20 1 0 -1.692747 2.039991 2.278817 21 1 0 -2.985621 0.228349 1.690714 22 1 0 -1.973753 2.442486 4.176896 23 1 0 -3.503708 0.225659 4.001900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126474 0.000000 3 C 1.523840 2.170710 0.000000 4 H 2.168938 2.271482 1.124856 0.000000 5 C 1.499131 2.120518 2.523833 3.339136 0.000000 6 H 2.230376 2.664996 3.509568 4.298796 1.102174 7 C 2.519146 3.169986 1.489442 2.130380 2.720423 8 H 3.517563 4.127054 2.212510 2.563686 3.813094 9 C 2.867948 3.332673 2.521665 3.088750 2.383696 10 C 2.491678 2.901821 2.921044 3.609728 1.395280 11 C 2.766887 3.839558 3.020332 4.140349 2.193514 12 C 3.121505 4.189234 2.634758 3.695868 2.935736 13 H 3.959417 4.342432 3.483226 3.907888 3.399286 14 H 3.467712 3.744888 4.021030 4.666148 2.167320 15 C 4.340744 5.324019 3.826277 4.791809 3.788539 16 C 3.929398 4.875078 4.256923 5.341576 2.856531 17 O 4.708948 5.653158 4.622771 5.649093 3.745786 18 O 5.315450 6.236554 4.555176 5.373134 4.850899 19 O 4.646849 5.470420 5.245417 6.300908 3.380085 20 H 2.178510 2.976183 1.123544 1.803664 3.209968 21 H 1.120924 1.802474 2.179450 2.816472 2.166469 22 H 3.366372 4.411317 2.546616 3.482036 3.630063 23 H 2.711168 3.755287 3.267915 4.337904 2.427692 6 7 8 9 10 6 H 0.000000 7 C 3.808260 0.000000 8 H 4.891505 1.102213 0.000000 9 C 3.382268 1.415345 2.184836 0.000000 10 C 2.166619 2.408820 3.402540 1.385161 0.000000 11 C 2.569973 2.927268 3.681098 3.104497 2.761406 12 C 3.669864 2.170044 2.574360 2.773078 3.095336 13 H 4.315240 2.165208 2.486063 1.099938 2.179992 14 H 2.495601 3.415050 4.320108 2.171835 1.101378 15 C 4.464530 2.834839 2.959179 2.971180 3.449948 16 C 2.969407 3.768162 4.456355 3.446114 2.942659 17 O 4.125278 3.725523 4.114068 3.392965 3.379705 18 O 5.600587 3.365230 3.098084 3.531806 4.304623 19 O 3.108842 4.828675 5.587943 4.287075 3.488115 20 H 4.067213 2.141720 2.528906 3.378351 3.786475 21 H 2.490891 3.360422 4.262951 3.870197 3.414694 22 H 4.403609 2.399600 2.505829 3.430548 3.930222 23 H 2.500837 3.627592 4.421272 3.937075 3.420734 11 12 13 14 15 11 C 0.000000 12 C 1.409218 0.000000 13 H 3.940947 3.453135 0.000000 14 H 3.428317 3.913277 2.543624 0.000000 15 C 2.333538 1.491017 3.195497 3.964631 0.000000 16 C 1.493454 2.325678 3.988652 3.141115 2.271039 17 O 2.364395 2.359726 3.588129 3.541270 1.406164 18 O 3.542379 2.505848 3.413849 4.755478 1.220908 19 O 2.505574 3.534335 4.766767 3.340334 3.398225 20 H 3.009516 2.468633 4.287119 4.876202 3.825537 21 H 2.852334 3.397028 4.968955 4.318283 4.771987 22 H 2.233670 1.091777 4.109300 4.855339 2.252552 23 H 1.091871 2.236607 4.877482 4.092603 3.353059 16 17 18 19 20 16 C 0.000000 17 O 1.402078 0.000000 18 O 3.398564 2.231962 0.000000 19 O 1.220726 2.226561 4.429120 0.000000 20 H 4.405540 4.756450 4.536180 5.466051 0.000000 21 H 4.156846 5.103421 5.820701 4.811882 2.302050 22 H 3.346742 3.342343 2.936995 4.536522 1.960529 23 H 2.260508 3.347396 4.541714 2.944773 3.088753 21 22 23 21 H 0.000000 22 H 3.479567 0.000000 23 H 2.368545 2.699205 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.432781 -0.719695 -0.509667 2 1 0 -3.399285 -0.978474 0.007874 3 6 0 -2.308836 0.796215 -0.603177 4 1 0 -3.303961 1.260961 -0.360197 5 6 0 -1.330731 -1.354637 0.283886 6 1 0 -1.173974 -2.437672 0.152552 7 6 0 -1.287743 1.365208 0.319890 8 1 0 -1.118856 2.452455 0.254737 9 6 0 -0.900259 0.659464 1.483928 10 6 0 -0.893977 -0.725269 1.450054 11 6 0 0.280954 -0.692706 -1.048713 12 6 0 0.291621 0.716165 -1.019304 13 1 0 -0.453964 1.227532 2.313375 14 1 0 -0.418227 -1.315034 2.249348 15 6 0 1.484143 1.129344 -0.225385 16 6 0 1.465810 -1.141386 -0.258012 17 8 0 2.168588 -0.020588 0.206461 18 8 0 1.965535 2.200027 0.110050 19 8 0 1.926206 -2.228542 0.052311 20 1 0 -2.062764 1.094108 -1.658193 21 1 0 -2.489358 -1.164815 -1.536866 22 1 0 -0.126744 1.378073 -1.780109 23 1 0 -0.144702 -1.320533 -1.834100 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2472089 0.8525138 0.6523069 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 468.0067142677 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.011967 0.008859 -0.012359 Ang= -2.22 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) = -0.486389900161E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 -0.005567948 0.000900732 0.003962626 2 1 0.000195127 -0.000272922 0.000187779 3 6 -0.001719747 -0.000191765 -0.003591090 4 1 -0.000156558 0.000115955 -0.000268672 5 6 0.005278722 -0.000553798 -0.001837567 6 1 0.001251774 0.000160745 -0.000648849 7 6 -0.021383037 -0.001657110 -0.000246206 8 1 -0.001214503 -0.000386930 -0.000174425 9 6 0.031703250 0.009140556 0.003942639 10 6 -0.002843277 -0.010941024 0.000513450 11 6 -0.002290158 0.005988629 0.000140808 12 6 -0.004583700 0.000304872 0.003451216 13 1 -0.002623549 -0.000679201 -0.000400667 14 1 0.000255421 0.001264392 -0.000082111 15 6 0.003120451 0.001765182 -0.001309565 16 6 0.000036859 -0.006898392 -0.003879056 17 8 -0.001011435 0.003679005 0.001512461 18 8 0.000446385 -0.000731079 -0.000141909 19 8 -0.000466629 -0.001485975 0.000195549 20 1 0.001862631 -0.000797836 -0.004031451 21 1 -0.000419508 0.000197379 0.001053045 22 1 0.000925617 0.000783059 0.002682092 23 1 -0.000796189 0.000295525 -0.001030099 ------------------------------------------------------------------- Cartesian Forces: Max 0.031703250 RMS 0.005389039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022240680 RMS 0.002490482 Search for a saddle point. Step number 29 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 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 --- -0.08415 -0.00854 0.00326 0.00736 0.01086 Eigenvalues --- 0.01346 0.01543 0.01890 0.02211 0.02462 Eigenvalues --- 0.02564 0.03001 0.03401 0.03498 0.03512 Eigenvalues --- 0.03681 0.03788 0.03940 0.04247 0.04605 Eigenvalues --- 0.04848 0.05040 0.05308 0.05779 0.06481 Eigenvalues --- 0.06933 0.07089 0.07626 0.07898 0.08634 Eigenvalues --- 0.09301 0.09881 0.10882 0.11914 0.12903 Eigenvalues --- 0.13709 0.14446 0.17897 0.18570 0.22890 Eigenvalues --- 0.25253 0.31902 0.36157 0.38015 0.38872 Eigenvalues --- 0.39410 0.40141 0.40236 0.40612 0.41648 Eigenvalues --- 0.41823 0.42124 0.43205 0.44561 0.44897 Eigenvalues --- 0.47676 0.53075 0.77420 0.87907 0.93026 Eigenvalues --- 0.95307 1.13092 1.24887 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 D75 1 -0.58914 -0.56981 -0.19329 0.15254 -0.13282 R12 D44 D76 D68 D43 1 0.12879 0.12246 -0.12229 0.11734 0.10778 RFO step: Lambda0=2.229199977D-04 Lambda=-1.16543447D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06806981 RMS(Int)= 0.00325461 Iteration 2 RMS(Cart)= 0.00388745 RMS(Int)= 0.00060744 Iteration 3 RMS(Cart)= 0.00000542 RMS(Int)= 0.00060742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12873 -0.00022 0.00000 -0.00208 -0.00208 2.12665 R2 2.87964 -0.00089 0.00000 -0.00979 -0.00988 2.86976 R3 2.83295 -0.00710 0.00000 -0.03394 -0.03376 2.79919 R4 2.11824 -0.00016 0.00000 0.00308 0.00308 2.12132 R5 2.12567 0.00023 0.00000 0.00297 0.00297 2.12864 R6 2.81464 0.00377 0.00000 0.01776 0.01753 2.83216 R7 2.12319 -0.00030 0.00000 -0.00301 -0.00301 2.12018 R8 2.08281 -0.00086 0.00000 -0.00027 -0.00027 2.08254 R9 2.63670 -0.00476 0.00000 -0.02300 -0.02279 2.61391 R10 4.14514 -0.00308 0.00000 -0.07962 -0.07868 4.06646 R11 2.08288 -0.00105 0.00000 0.00155 0.00155 2.08443 R12 2.67461 -0.02224 0.00000 -0.08362 -0.08389 2.59072 R13 4.10079 0.00225 0.00000 -0.05076 -0.05162 4.04917 R14 2.61758 0.00885 0.00000 0.03197 0.03190 2.64947 R15 2.07858 0.00032 0.00000 0.00198 0.00198 2.08056 R16 2.08130 -0.00022 0.00000 -0.00094 -0.00094 2.08036 R17 2.66304 -0.00117 0.00000 -0.00983 -0.00986 2.65318 R18 2.82222 -0.00251 0.00000 -0.01624 -0.01624 2.80598 R19 2.06334 -0.00033 0.00000 0.00132 0.00132 2.06466 R20 2.81761 -0.00188 0.00000 -0.00554 -0.00565 2.81196 R21 2.06316 0.00064 0.00000 0.00641 0.00641 2.06957 R22 2.65727 0.00277 0.00000 0.01799 0.01809 2.67536 R23 2.30718 -0.00063 0.00000 -0.00157 -0.00157 2.30561 R24 2.64954 0.00563 0.00000 0.03515 0.03533 2.68487 R25 2.30684 0.00121 0.00000 -0.00113 -0.00113 2.30571 A1 1.90340 -0.00005 0.00000 0.00876 0.00929 1.91269 A2 1.86527 -0.00079 0.00000 0.00899 0.01006 1.87533 A3 1.86136 0.00037 0.00000 0.00476 0.00438 1.86574 A4 1.97580 0.00116 0.00000 0.00301 -0.00004 1.97577 A5 1.92080 -0.00041 0.00000 -0.00633 -0.00529 1.91551 A6 1.93264 -0.00032 0.00000 -0.01805 -0.01741 1.91523 A7 1.90265 0.00147 0.00000 0.00411 0.00525 1.90790 A8 1.97987 -0.00142 0.00000 0.00521 0.00169 1.98156 A9 1.91686 -0.00149 0.00000 -0.00554 -0.00495 1.91191 A10 1.89102 0.00015 0.00000 -0.01820 -0.01735 1.87368 A11 1.86194 -0.00123 0.00000 -0.01670 -0.01706 1.84488 A12 1.90764 0.00252 0.00000 0.02938 0.03069 1.93832 A13 2.04616 -0.00078 0.00000 -0.03569 -0.03520 2.01096 A14 2.07315 -0.00135 0.00000 0.01558 0.01499 2.08813 A15 1.66166 0.00537 0.00000 0.01810 0.01776 1.67942 A16 2.09244 0.00201 0.00000 0.03273 0.03234 2.12479 A17 1.69072 -0.00036 0.00000 -0.01700 -0.01674 1.67398 A18 1.71292 -0.00459 0.00000 -0.03302 -0.03237 1.68056 A19 2.03224 0.00059 0.00000 -0.00416 -0.00452 2.02772 A20 2.10238 0.00055 0.00000 -0.00971 -0.01009 2.09229 A21 1.57303 0.00423 0.00000 0.08692 0.08624 1.65926 A22 2.09270 -0.00153 0.00000 -0.00169 -0.00201 2.09070 A23 1.71836 -0.00010 0.00000 -0.00051 -0.00018 1.71818 A24 1.73064 -0.00273 0.00000 -0.03966 -0.03961 1.69102 A25 2.07101 0.00141 0.00000 0.00239 0.00100 2.07201 A26 2.06434 0.00207 0.00000 0.04220 0.04274 2.10708 A27 2.13281 -0.00331 0.00000 -0.03891 -0.03863 2.09419 A28 2.06003 -0.00093 0.00000 -0.00632 -0.00753 2.05250 A29 2.09466 0.00179 0.00000 0.01301 0.01285 2.10751 A30 2.11709 -0.00081 0.00000 0.00155 0.00142 2.11851 A31 1.86981 0.00095 0.00000 0.02937 0.02947 1.89928 A32 1.74225 -0.00072 0.00000 -0.00516 -0.00548 1.73678 A33 1.54783 -0.00071 0.00000 -0.03857 -0.03871 1.50912 A34 1.85803 0.00157 0.00000 0.01626 0.01630 1.87433 A35 2.20535 -0.00053 0.00000 0.00288 0.00285 2.20821 A36 2.11457 -0.00088 0.00000 -0.01153 -0.01182 2.10275 A37 1.88219 -0.00136 0.00000 -0.02514 -0.02590 1.85629 A38 1.74225 -0.00063 0.00000 -0.00233 -0.00189 1.74036 A39 1.54062 0.00172 0.00000 0.06175 0.06223 1.60285 A40 1.86943 0.00177 0.00000 0.00661 0.00662 1.87605 A41 2.20021 -0.00098 0.00000 -0.00865 -0.00895 2.19126 A42 2.10543 -0.00083 0.00000 -0.01835 -0.01887 2.08657 A43 1.90309 -0.00140 0.00000 -0.00936 -0.00975 1.89334 A44 2.35274 0.00019 0.00000 -0.00107 -0.00091 2.35183 A45 2.02735 0.00120 0.00000 0.01043 0.01058 2.03794 A46 1.91017 -0.00179 0.00000 -0.01536 -0.01557 1.89461 A47 2.34811 -0.00008 0.00000 0.00782 0.00792 2.35603 A48 2.02490 0.00187 0.00000 0.00754 0.00763 2.03254 A49 1.88389 -0.00014 0.00000 0.00157 0.00141 1.88530 D1 -0.23171 -0.00012 0.00000 0.17844 0.17842 -0.05329 D2 1.87693 0.00019 0.00000 0.16161 0.16116 2.03809 D3 -2.26591 0.00135 0.00000 0.19931 0.19870 -2.06721 D4 -2.30565 0.00018 0.00000 0.15928 0.15933 -2.14633 D5 -0.19701 0.00049 0.00000 0.14246 0.14206 -0.05495 D6 1.94333 0.00165 0.00000 0.18015 0.17961 2.12294 D7 1.80447 0.00006 0.00000 0.18567 0.18609 1.99056 D8 -2.37008 0.00037 0.00000 0.16884 0.16883 -2.20125 D9 -0.22973 0.00153 0.00000 0.20654 0.20638 -0.02336 D10 1.35548 -0.00078 0.00000 -0.06229 -0.06237 1.29311 D11 -1.38911 -0.00092 0.00000 -0.10308 -0.10273 -1.49185 D12 3.10931 0.00157 0.00000 -0.07861 -0.07874 3.03057 D13 -2.83187 -0.00068 0.00000 -0.04358 -0.04395 -2.87581 D14 0.70673 -0.00082 0.00000 -0.08436 -0.08431 0.62241 D15 -1.07804 0.00167 0.00000 -0.05989 -0.06032 -1.13836 D16 -0.66525 -0.00059 0.00000 -0.06366 -0.06411 -0.72936 D17 2.87335 -0.00074 0.00000 -0.10445 -0.10448 2.76887 D18 1.08858 0.00175 0.00000 -0.07998 -0.08049 1.00809 D19 3.08641 -0.00073 0.00000 -0.06874 -0.06887 3.01754 D20 -0.40830 -0.00222 0.00000 -0.11639 -0.11615 -0.52445 D21 1.34953 -0.00280 0.00000 -0.11167 -0.11220 1.23733 D22 -1.08159 0.00033 0.00000 -0.07301 -0.07332 -1.15492 D23 1.70688 -0.00116 0.00000 -0.12066 -0.12060 1.58628 D24 -2.81847 -0.00174 0.00000 -0.11594 -0.11666 -2.93513 D25 0.94098 0.00031 0.00000 -0.08704 -0.08704 0.85394 D26 -2.55373 -0.00117 0.00000 -0.13470 -0.13432 -2.68805 D27 -0.79590 -0.00176 0.00000 -0.12998 -0.13037 -0.92627 D28 -0.59642 -0.00097 0.00000 -0.03242 -0.03163 -0.62805 D29 2.70474 -0.00121 0.00000 -0.08970 -0.08902 2.61572 D30 2.95290 -0.00044 0.00000 -0.05838 -0.05885 2.89405 D31 -0.02913 -0.00069 0.00000 -0.11566 -0.11624 -0.14537 D32 1.15861 0.00228 0.00000 -0.02675 -0.02654 1.13207 D33 -1.82342 0.00204 0.00000 -0.08403 -0.08393 -1.90734 D34 1.09779 -0.00102 0.00000 0.00505 0.00403 1.10182 D35 3.03069 0.00070 0.00000 0.02960 0.02878 3.05947 D36 -1.13340 -0.00039 0.00000 0.01017 0.00978 -1.12363 D37 -3.12093 -0.00088 0.00000 -0.03089 -0.03159 3.13067 D38 -1.18802 0.00084 0.00000 -0.00635 -0.00684 -1.19486 D39 0.93107 -0.00025 0.00000 -0.02578 -0.02584 0.90522 D40 -0.99827 0.00006 0.00000 -0.00869 -0.00883 -1.00710 D41 0.93463 0.00178 0.00000 0.01585 0.01592 0.95055 D42 3.05372 0.00069 0.00000 -0.00357 -0.00309 3.05063 D43 0.56938 0.00064 0.00000 0.00334 0.00271 0.57209 D44 -2.75340 0.00129 0.00000 0.03307 0.03308 -2.72032 D45 -2.93749 -0.00045 0.00000 -0.04652 -0.04686 -2.98435 D46 0.02291 0.00019 0.00000 -0.01680 -0.01649 0.00642 D47 -1.09899 -0.00282 0.00000 -0.07309 -0.07262 -1.17161 D48 1.86141 -0.00218 0.00000 -0.04337 -0.04225 1.81917 D49 -1.13627 0.00210 0.00000 0.02896 0.03063 -1.10564 D50 -3.08544 0.00085 0.00000 0.03058 0.03212 -3.05332 D51 1.08930 0.00142 0.00000 0.03806 0.03909 1.12838 D52 3.10883 0.00080 0.00000 0.01865 0.01886 3.12769 D53 1.15966 -0.00045 0.00000 0.02027 0.02035 1.18001 D54 -0.94879 0.00012 0.00000 0.02775 0.02732 -0.92147 D55 0.97414 0.00319 0.00000 0.03159 0.03143 1.00556 D56 -0.97503 0.00194 0.00000 0.03321 0.03291 -0.94212 D57 -3.08348 0.00251 0.00000 0.04070 0.03988 -3.04360 D58 -0.05040 0.00031 0.00000 0.06295 0.06284 0.01243 D59 2.92947 0.00081 0.00000 0.12209 0.12170 3.05116 D60 -3.00334 -0.00097 0.00000 0.02295 0.02385 -2.97949 D61 -0.02347 -0.00047 0.00000 0.08210 0.08271 0.05924 D62 -0.00074 0.00058 0.00000 0.00344 0.00341 0.00267 D63 1.86075 0.00006 0.00000 -0.00687 -0.00674 1.85401 D64 -1.76798 -0.00013 0.00000 -0.05398 -0.05366 -1.82164 D65 -1.85245 0.00037 0.00000 -0.00904 -0.00956 -1.86201 D66 0.00905 -0.00015 0.00000 -0.01934 -0.01971 -0.01067 D67 2.66350 -0.00034 0.00000 -0.06645 -0.06663 2.59687 D68 1.76843 0.00018 0.00000 -0.02247 -0.02276 1.74567 D69 -2.65327 -0.00034 0.00000 -0.03277 -0.03290 -2.68617 D70 0.00119 -0.00053 0.00000 -0.07988 -0.07982 -0.07863 D71 -1.95872 -0.00092 0.00000 -0.03585 -0.03596 -1.99468 D72 1.18277 -0.00073 0.00000 -0.04260 -0.04263 1.14014 D73 -0.01656 0.00031 0.00000 -0.00107 -0.00098 -0.01755 D74 3.12493 0.00050 0.00000 -0.00782 -0.00766 3.11727 D75 2.67614 0.00055 0.00000 0.01576 0.01550 2.69164 D76 -0.46556 0.00074 0.00000 0.00901 0.00883 -0.45673 D77 1.96027 -0.00119 0.00000 0.00786 0.00736 1.96763 D78 -1.18188 -0.00108 0.00000 0.02301 0.02265 -1.15923 D79 0.00113 0.00000 0.00000 0.03419 0.03436 0.03549 D80 -3.14102 0.00011 0.00000 0.04933 0.04964 -3.09137 D81 -2.68513 0.00028 0.00000 0.07550 0.07522 -2.60991 D82 0.45591 0.00040 0.00000 0.09065 0.09050 0.54641 D83 -0.01156 0.00020 0.00000 -0.03469 -0.03475 -0.04630 D84 3.13048 0.00011 0.00000 -0.04665 -0.04690 3.08357 D85 0.01730 -0.00032 0.00000 0.02247 0.02250 0.03981 D86 -3.12421 -0.00047 0.00000 0.02782 0.02777 -3.09644 Item Value Threshold Converged? Maximum Force 0.022241 0.000450 NO RMS Force 0.002490 0.000300 NO Maximum Displacement 0.420881 0.001800 NO RMS Displacement 0.067868 0.001200 NO Predicted change in Energy=-8.405395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.518202 1.167476 1.486034 2 1 0 -3.789150 1.035896 0.401719 3 6 0 -2.626061 2.386255 1.643637 4 1 0 -2.410788 2.824189 0.628400 5 6 0 -4.782795 1.267061 2.250914 6 1 0 -5.330412 0.319239 2.378295 7 6 0 -3.236800 3.471090 2.478072 8 1 0 -2.581698 4.324183 2.722515 9 6 0 -4.598405 3.628935 2.502953 10 6 0 -5.410664 2.492998 2.378052 11 6 0 -3.876022 1.263127 4.202406 12 6 0 -3.067905 2.404277 4.328657 13 1 0 -5.047435 4.601089 2.758797 14 1 0 -6.505257 2.557319 2.476367 15 6 0 -3.773157 3.354059 5.231296 16 6 0 -5.085649 1.481523 5.035428 17 8 0 -4.974292 2.747281 5.671081 18 8 0 -3.548639 4.483595 5.634192 19 8 0 -6.098307 0.842630 5.270071 20 1 0 -1.631052 2.072242 2.056096 21 1 0 -2.958846 0.245172 1.796851 22 1 0 -1.974013 2.418670 4.277756 23 1 0 -3.539014 0.250261 3.969508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125373 0.000000 3 C 1.518610 2.172235 0.000000 4 H 2.169470 2.269198 1.126426 0.000000 5 C 1.481268 2.111939 2.504572 3.268580 0.000000 6 H 2.190831 2.606902 3.482211 4.226241 1.102034 7 C 2.523879 3.247538 1.498716 2.126514 2.701749 8 H 3.517204 4.202007 2.218448 2.581571 3.796476 9 C 2.873978 3.434229 2.484516 2.991192 2.382430 10 C 2.476715 2.942506 2.881801 3.488585 1.383222 11 C 2.741507 3.808464 3.061228 4.166215 2.151877 12 C 3.132563 4.220604 2.721191 3.781538 2.924231 13 H 3.968398 4.455299 3.465851 3.827253 3.382857 14 H 3.440192 3.741140 3.971255 4.500097 2.163901 15 C 4.344322 5.357139 3.888929 4.829437 3.775925 16 C 3.892777 4.832261 4.286299 5.327244 2.809134 17 O 4.704317 5.665648 4.675985 5.657393 3.731657 18 O 5.310818 6.270824 4.601577 5.395024 4.828644 19 O 4.591449 5.391697 5.252646 6.250558 3.320545 20 H 2.169079 2.910045 1.121949 1.792130 3.258796 21 H 1.122555 1.805836 2.172201 2.883917 2.139444 22 H 3.426911 4.497826 2.713816 3.697704 3.650144 23 H 2.647520 3.661818 3.287192 4.365891 2.352540 6 7 8 9 10 6 H 0.000000 7 C 3.785147 0.000000 8 H 4.869650 1.103031 0.000000 9 C 3.391971 1.370949 2.144454 0.000000 10 C 2.175240 2.385866 3.387468 1.402041 0.000000 11 C 2.516655 2.873506 3.638051 3.001171 2.682531 12 C 3.642834 2.142727 2.549926 2.678696 3.049795 13 H 4.308027 2.152697 2.481501 1.100984 2.172775 14 H 2.529601 3.393787 4.310070 2.187499 1.100880 15 C 4.446885 2.807422 2.941886 2.863642 3.400567 16 C 2.910527 3.730508 4.438473 3.355923 2.861881 17 O 4.106659 3.706492 4.111589 3.309931 3.331534 18 O 5.578301 3.329189 3.072173 3.411321 4.246417 19 O 3.037428 4.784588 5.565769 4.203587 3.400050 20 H 4.106348 2.171006 2.533590 3.380556 3.816563 21 H 2.442926 3.308756 4.199693 3.825779 3.376674 22 H 4.391011 2.437433 2.533581 3.391475 3.927463 23 H 2.397045 3.562226 4.366724 3.832563 3.326511 11 12 13 14 15 11 C 0.000000 12 C 1.404001 0.000000 13 H 3.820759 3.347981 0.000000 14 H 3.401032 3.907658 2.526263 0.000000 15 C 2.332636 1.488026 3.048297 3.960908 0.000000 16 C 1.484863 2.328582 3.862150 3.117919 2.295080 17 O 2.359219 2.356707 3.453021 3.547694 1.415739 18 O 3.539577 2.501817 3.244702 4.735397 1.220076 19 O 2.501055 3.536713 4.640780 3.303112 3.422733 20 H 3.209548 2.709118 4.308193 4.916279 4.039004 21 H 2.768418 3.329215 4.925602 4.287749 4.703583 22 H 2.226791 1.095170 4.064002 4.878155 2.240783 23 H 1.092572 2.233992 4.761393 4.043586 3.358645 16 17 18 19 20 16 C 0.000000 17 O 1.420774 0.000000 18 O 3.425398 2.246917 0.000000 19 O 1.220130 2.247646 4.459823 0.000000 20 H 4.599957 4.970014 4.721708 5.638966 0.000000 21 H 4.066969 5.033113 5.747805 4.719791 2.273418 22 H 3.336853 3.324307 2.929724 4.525306 2.274512 23 H 2.245946 3.345218 4.548888 2.931270 3.258999 21 22 23 21 H 0.000000 22 H 3.442220 0.000000 23 H 2.248790 2.691884 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.433705 -0.712498 -0.481723 2 1 0 -3.398642 -1.039884 -0.004044 3 6 0 -2.369523 0.804455 -0.511912 4 1 0 -3.329049 1.226244 -0.099312 5 6 0 -1.326700 -1.328302 0.286053 6 1 0 -1.183025 -2.408054 0.118805 7 6 0 -1.245649 1.372190 0.300943 8 1 0 -1.082872 2.459643 0.213615 9 6 0 -0.801493 0.704148 1.412675 10 6 0 -0.846145 -0.697167 1.419208 11 6 0 0.252737 -0.688403 -1.027904 12 6 0 0.300627 0.714781 -1.028765 13 1 0 -0.288134 1.242152 2.224575 14 1 0 -0.424079 -1.280300 2.252125 15 6 0 1.497112 1.121892 -0.243330 16 6 0 1.425246 -1.172029 -0.255800 17 8 0 2.176303 -0.046684 0.177917 18 8 0 1.975396 2.189938 0.101788 19 8 0 1.850787 -2.268033 0.070402 20 1 0 -2.315629 1.156743 -1.575754 21 1 0 -2.436380 -1.113013 -1.530394 22 1 0 -0.065050 1.363885 -1.831473 23 1 0 -0.212071 -1.323591 -1.785667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2601053 0.8686022 0.6542812 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 469.4047511270 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002616 -0.007502 0.005747 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491752574446E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 0.006488339 -0.001964369 -0.000695127 2 1 0.000428327 -0.000164348 -0.000537366 3 6 0.002492227 0.004944406 -0.000431761 4 1 -0.000836697 0.000222052 0.000037486 5 6 -0.001557342 -0.010906933 0.001732958 6 1 -0.003932751 0.000740361 -0.001410143 7 6 0.028667167 -0.005741668 -0.003128583 8 1 0.001390941 -0.000681995 0.000301394 9 6 -0.028852139 0.002887272 -0.001978010 10 6 -0.005834655 0.011074409 -0.002568148 11 6 -0.000931666 -0.006027622 -0.000106648 12 6 0.005852961 0.002125727 0.000804149 13 1 -0.001033115 0.000292882 0.000433450 14 1 0.000896276 0.001149841 0.003667575 15 6 -0.007562309 -0.005232414 0.001379261 16 6 0.000635070 0.009670761 0.004654507 17 8 0.001967054 -0.003123882 -0.005156320 18 8 -0.000780844 -0.001313183 0.001533830 19 8 0.001109162 0.001182164 0.001393938 20 1 -0.000159178 0.001415844 0.001938289 21 1 0.000728552 -0.000636737 -0.001014905 22 1 -0.000931537 0.000925796 -0.002820930 23 1 0.001756158 -0.000838365 0.001971103 ------------------------------------------------------------------- Cartesian Forces: Max 0.028852139 RMS 0.005978402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026890607 RMS 0.002958937 Search for a saddle point. Step number 30 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 20 21 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 --- -0.08293 -0.00556 0.00200 0.00664 0.01084 Eigenvalues --- 0.01347 0.01548 0.01892 0.02217 0.02456 Eigenvalues --- 0.02563 0.02976 0.03449 0.03527 0.03558 Eigenvalues --- 0.03723 0.03830 0.03960 0.04255 0.04608 Eigenvalues --- 0.04874 0.05031 0.05359 0.05794 0.06468 Eigenvalues --- 0.07017 0.07099 0.07652 0.07980 0.08776 Eigenvalues --- 0.09315 0.09921 0.10948 0.11957 0.12891 Eigenvalues --- 0.13812 0.14494 0.18047 0.18558 0.22908 Eigenvalues --- 0.26046 0.32483 0.36282 0.38783 0.38875 Eigenvalues --- 0.39448 0.40204 0.40275 0.40618 0.41652 Eigenvalues --- 0.41849 0.42341 0.43292 0.44610 0.45008 Eigenvalues --- 0.47744 0.53995 0.77715 0.87964 0.93042 Eigenvalues --- 0.95304 1.13178 1.25008 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.59261 -0.56739 -0.19220 0.14830 0.12733 D75 D44 D76 D68 D43 1 -0.12724 0.12239 -0.11589 0.11356 0.10673 RFO step: Lambda0=8.495773011D-05 Lambda=-5.59895589D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07435116 RMS(Int)= 0.00282750 Iteration 2 RMS(Cart)= 0.00371322 RMS(Int)= 0.00074248 Iteration 3 RMS(Cart)= 0.00000792 RMS(Int)= 0.00074246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12665 0.00043 0.00000 -0.00204 -0.00204 2.12460 R2 2.86976 0.00531 0.00000 0.00829 0.00879 2.87854 R3 2.79919 0.01059 0.00000 0.04307 0.04332 2.84251 R4 2.12132 0.00061 0.00000 0.00098 0.00098 2.12230 R5 2.12864 -0.00011 0.00000 0.00368 0.00368 2.13232 R6 2.83216 -0.00347 0.00000 -0.02177 -0.02159 2.81058 R7 2.12018 0.00018 0.00000 0.00095 0.00095 2.12113 R8 2.08254 0.00115 0.00000 -0.00197 -0.00197 2.08057 R9 2.61391 0.01267 0.00000 0.05249 0.05237 2.66628 R10 4.06646 0.00404 0.00000 0.14582 0.14558 4.21204 R11 2.08443 0.00037 0.00000 -0.00098 -0.00098 2.08344 R12 2.59072 0.02689 0.00000 0.09761 0.09798 2.68870 R13 4.04917 0.00094 0.00000 -0.10426 -0.10451 3.94466 R14 2.64947 -0.00388 0.00000 -0.00531 -0.00503 2.64444 R15 2.08056 0.00078 0.00000 -0.00284 -0.00284 2.07772 R16 2.08036 -0.00050 0.00000 -0.00713 -0.00713 2.07323 R17 2.65318 0.00303 0.00000 0.00810 0.00745 2.66063 R18 2.80598 0.00215 0.00000 -0.00955 -0.00944 2.79655 R19 2.06466 0.00090 0.00000 -0.00252 -0.00252 2.06214 R20 2.81196 0.00148 0.00000 0.00621 0.00614 2.81810 R21 2.06957 -0.00079 0.00000 -0.00213 -0.00213 2.06744 R22 2.67536 -0.00581 0.00000 -0.02518 -0.02530 2.65006 R23 2.30561 -0.00085 0.00000 -0.00261 -0.00261 2.30300 R24 2.68487 -0.00849 0.00000 -0.04458 -0.04464 2.64024 R25 2.30571 -0.00127 0.00000 0.00114 0.00114 2.30685 A1 1.91269 -0.00055 0.00000 0.00844 0.00850 1.92119 A2 1.87533 0.00023 0.00000 -0.00243 -0.00226 1.87306 A3 1.86574 -0.00034 0.00000 0.00580 0.00576 1.87150 A4 1.97577 0.00030 0.00000 -0.00439 -0.00467 1.97110 A5 1.91551 -0.00008 0.00000 -0.00274 -0.00268 1.91283 A6 1.91523 0.00042 0.00000 -0.00399 -0.00401 1.91122 A7 1.90790 -0.00022 0.00000 -0.00728 -0.00689 1.90101 A8 1.98156 0.00082 0.00000 0.01474 0.01441 1.99598 A9 1.91191 0.00084 0.00000 0.00706 0.00692 1.91883 A10 1.87368 -0.00024 0.00000 -0.01342 -0.01339 1.86028 A11 1.84488 0.00069 0.00000 0.00310 0.00301 1.84789 A12 1.93832 -0.00190 0.00000 -0.00557 -0.00553 1.93280 A13 2.01096 0.00234 0.00000 0.03933 0.03893 2.04989 A14 2.08813 0.00012 0.00000 -0.02407 -0.02398 2.06415 A15 1.67942 -0.00382 0.00000 -0.05007 -0.05010 1.62933 A16 2.12479 -0.00248 0.00000 -0.00619 -0.00607 2.11872 A17 1.67398 0.00119 0.00000 -0.01515 -0.01350 1.66048 A18 1.68056 0.00249 0.00000 0.03785 0.03672 1.71727 A19 2.02772 -0.00063 0.00000 0.00313 0.00297 2.03069 A20 2.09229 0.00086 0.00000 0.00039 0.00011 2.09240 A21 1.65926 -0.00130 0.00000 0.03653 0.03570 1.69497 A22 2.09070 -0.00004 0.00000 -0.01898 -0.01919 2.07151 A23 1.71818 0.00050 0.00000 -0.00298 -0.00219 1.71599 A24 1.69102 0.00032 0.00000 0.00569 0.00508 1.69610 A25 2.07201 -0.00192 0.00000 -0.01577 -0.01584 2.05617 A26 2.10708 0.00176 0.00000 0.02444 0.02437 2.13145 A27 2.09419 0.00003 0.00000 -0.00995 -0.00995 2.08423 A28 2.05250 0.00020 0.00000 0.00580 0.00494 2.05744 A29 2.10751 0.00139 0.00000 0.03318 0.03343 2.14094 A30 2.11851 -0.00170 0.00000 -0.03591 -0.03585 2.08266 A31 1.89928 -0.00046 0.00000 -0.01324 -0.01634 1.88294 A32 1.73678 0.00091 0.00000 -0.03087 -0.02955 1.70723 A33 1.50912 0.00104 0.00000 -0.03405 -0.03240 1.47672 A34 1.87433 -0.00166 0.00000 -0.00376 -0.00408 1.87025 A35 2.20821 -0.00027 0.00000 0.00441 0.00267 2.21088 A36 2.10275 0.00135 0.00000 0.03823 0.03667 2.13942 A37 1.85629 0.00209 0.00000 0.01846 0.01579 1.87208 A38 1.74036 0.00207 0.00000 0.03880 0.04026 1.78062 A39 1.60285 -0.00278 0.00000 0.00564 0.00695 1.60980 A40 1.87605 -0.00370 0.00000 -0.02476 -0.02464 1.85141 A41 2.19126 0.00119 0.00000 -0.01273 -0.01310 2.17816 A42 2.08657 0.00213 0.00000 0.00620 0.00454 2.09110 A43 1.89334 0.00269 0.00000 0.01720 0.01661 1.90995 A44 2.35183 0.00037 0.00000 0.00465 0.00437 2.35620 A45 2.03794 -0.00306 0.00000 -0.02248 -0.02281 2.01513 A46 1.89461 0.00187 0.00000 0.01715 0.01714 1.91174 A47 2.35603 0.00061 0.00000 0.00521 0.00510 2.36113 A48 2.03254 -0.00248 0.00000 -0.02249 -0.02264 2.00990 A49 1.88530 0.00084 0.00000 -0.00784 -0.00826 1.87704 D1 -0.05329 0.00054 0.00000 0.00533 0.00527 -0.04802 D2 2.03809 0.00062 0.00000 -0.00722 -0.00728 2.03081 D3 -2.06721 -0.00063 0.00000 0.00176 0.00170 -2.06551 D4 -2.14633 0.00044 0.00000 0.00540 0.00530 -2.14103 D5 -0.05495 0.00052 0.00000 -0.00715 -0.00725 -0.06220 D6 2.12294 -0.00072 0.00000 0.00183 0.00172 2.12466 D7 1.99056 -0.00025 0.00000 0.01571 0.01570 2.00626 D8 -2.20125 -0.00017 0.00000 0.00316 0.00315 -2.19810 D9 -0.02336 -0.00142 0.00000 0.01214 0.01212 -0.01123 D10 1.29311 -0.00015 0.00000 0.05566 0.05596 1.34907 D11 -1.49185 0.00038 0.00000 0.03027 0.03005 -1.46179 D12 3.03057 -0.00027 0.00000 0.02130 0.02122 3.05178 D13 -2.87581 -0.00050 0.00000 0.06183 0.06214 -2.81368 D14 0.62241 0.00003 0.00000 0.03644 0.03623 0.65865 D15 -1.13836 -0.00062 0.00000 0.02747 0.02740 -1.11096 D16 -0.72936 -0.00009 0.00000 0.05222 0.05248 -0.67688 D17 2.76887 0.00044 0.00000 0.02682 0.02658 2.79544 D18 1.00809 -0.00021 0.00000 0.01786 0.01774 1.02583 D19 3.01754 -0.00038 0.00000 0.04265 0.04250 3.06004 D20 -0.52445 0.00009 0.00000 -0.00238 -0.00230 -0.52675 D21 1.23733 -0.00015 0.00000 0.02636 0.02544 1.26277 D22 -1.15492 -0.00031 0.00000 0.03338 0.03340 -1.12151 D23 1.58628 0.00016 0.00000 -0.01165 -0.01139 1.57489 D24 -2.93513 -0.00008 0.00000 0.01709 0.01635 -2.91878 D25 0.85394 -0.00063 0.00000 0.02648 0.02661 0.88054 D26 -2.68805 -0.00016 0.00000 -0.01855 -0.01819 -2.70624 D27 -0.92627 -0.00039 0.00000 0.01019 0.00955 -0.91672 D28 -0.62805 0.00147 0.00000 -0.05809 -0.05844 -0.68649 D29 2.61572 0.00280 0.00000 -0.08939 -0.08978 2.52594 D30 2.89405 0.00099 0.00000 -0.09429 -0.09458 2.79946 D31 -0.14537 0.00232 0.00000 -0.12559 -0.12593 -0.27129 D32 1.13207 -0.00149 0.00000 -0.09935 -0.10077 1.03130 D33 -1.90734 -0.00015 0.00000 -0.13066 -0.13211 -2.03946 D34 1.10182 -0.00076 0.00000 0.08835 0.08727 1.18909 D35 3.05947 -0.00233 0.00000 0.06649 0.06567 3.12514 D36 -1.12363 -0.00078 0.00000 0.09907 0.09851 -1.02512 D37 3.13067 0.00119 0.00000 0.11737 0.11726 -3.03525 D38 -1.19486 -0.00038 0.00000 0.09552 0.09567 -1.09920 D39 0.90522 0.00117 0.00000 0.12809 0.12850 1.03373 D40 -1.00710 -0.00062 0.00000 0.11539 0.11540 -0.89170 D41 0.95055 -0.00220 0.00000 0.09354 0.09380 1.04435 D42 3.05063 -0.00065 0.00000 0.12612 0.12664 -3.10591 D43 0.57209 0.00049 0.00000 -0.02319 -0.02316 0.54894 D44 -2.72032 -0.00052 0.00000 -0.03383 -0.03462 -2.75494 D45 -2.98435 0.00085 0.00000 -0.06458 -0.06378 -3.04813 D46 0.00642 -0.00016 0.00000 -0.07522 -0.07524 -0.06882 D47 -1.17161 0.00163 0.00000 -0.06963 -0.06834 -1.23995 D48 1.81917 0.00062 0.00000 -0.08027 -0.07980 1.73937 D49 -1.10564 -0.00125 0.00000 0.09357 0.09412 -1.01152 D50 -3.05332 0.00135 0.00000 0.10001 0.09986 -2.95346 D51 1.12838 -0.00051 0.00000 0.08710 0.08722 1.21560 D52 3.12769 -0.00041 0.00000 0.08309 0.08354 -3.07195 D53 1.18001 0.00218 0.00000 0.08953 0.08928 1.26930 D54 -0.92147 0.00032 0.00000 0.07661 0.07664 -0.84483 D55 1.00556 -0.00056 0.00000 0.10207 0.10271 1.10827 D56 -0.94212 0.00203 0.00000 0.10850 0.10845 -0.83367 D57 -3.04360 0.00017 0.00000 0.09559 0.09580 -2.94780 D58 0.01243 0.00002 0.00000 0.05723 0.05716 0.06959 D59 3.05116 -0.00113 0.00000 0.09304 0.09162 -3.14040 D60 -2.97949 0.00087 0.00000 0.06473 0.06523 -2.91426 D61 0.05924 -0.00028 0.00000 0.10054 0.09969 0.15894 D62 0.00267 -0.00128 0.00000 -0.11403 -0.11353 -0.11086 D63 1.85401 0.00043 0.00000 -0.07274 -0.07199 1.78202 D64 -1.82164 0.00012 0.00000 -0.13031 -0.12895 -1.95058 D65 -1.86201 -0.00137 0.00000 -0.07142 -0.07150 -1.93352 D66 -0.01067 0.00034 0.00000 -0.03012 -0.02997 -0.04063 D67 2.59687 0.00002 0.00000 -0.08769 -0.08693 2.50995 D68 1.74567 -0.00040 0.00000 -0.16803 -0.16824 1.57743 D69 -2.68617 0.00131 0.00000 -0.12673 -0.12670 -2.81287 D70 -0.07863 0.00100 0.00000 -0.18430 -0.18366 -0.26229 D71 -1.99468 0.00086 0.00000 0.03351 0.03562 -1.95905 D72 1.14014 0.00123 0.00000 0.00739 0.00859 1.14873 D73 -0.01755 0.00021 0.00000 0.00506 0.00486 -0.01268 D74 3.11727 0.00058 0.00000 -0.02106 -0.02217 3.09510 D75 2.69164 -0.00115 0.00000 0.08482 0.08650 2.77814 D76 -0.45673 -0.00078 0.00000 0.05870 0.05947 -0.39726 D77 1.96763 0.00125 0.00000 0.07382 0.07165 2.03927 D78 -1.15923 0.00075 0.00000 0.13071 0.12869 -1.03054 D79 0.03549 -0.00073 0.00000 0.04557 0.04630 0.08178 D80 -3.09137 -0.00124 0.00000 0.10246 0.10334 -2.98803 D81 -2.60991 -0.00025 0.00000 0.10510 0.10556 -2.50435 D82 0.54641 -0.00075 0.00000 0.16199 0.16261 0.70902 D83 -0.04630 0.00076 0.00000 -0.04232 -0.04353 -0.08983 D84 3.08357 0.00119 0.00000 -0.08738 -0.08801 2.99557 D85 0.03981 -0.00062 0.00000 0.02356 0.02428 0.06408 D86 -3.09644 -0.00093 0.00000 0.04411 0.04521 -3.05123 Item Value Threshold Converged? Maximum Force 0.026891 0.000450 NO RMS Force 0.002959 0.000300 NO Maximum Displacement 0.413564 0.001800 NO RMS Displacement 0.074156 0.001200 NO Predicted change in Energy=-3.881487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.552077 1.148982 1.474302 2 1 0 -3.825110 1.038121 0.389316 3 6 0 -2.620911 2.340087 1.660099 4 1 0 -2.394220 2.788370 0.649713 5 6 0 -4.835371 1.281936 2.247650 6 1 0 -5.414737 0.363891 2.431253 7 6 0 -3.184581 3.435280 2.493686 8 1 0 -2.509518 4.278166 2.715858 9 6 0 -4.589059 3.662245 2.510680 10 6 0 -5.431016 2.557669 2.339573 11 6 0 -3.800542 1.263071 4.221691 12 6 0 -3.056736 2.453462 4.331355 13 1 0 -5.021254 4.631132 2.799343 14 1 0 -6.518238 2.704408 2.347344 15 6 0 -3.846595 3.353600 5.220047 16 6 0 -4.997765 1.415906 5.078026 17 8 0 -4.968203 2.664723 5.703819 18 8 0 -3.767487 4.523776 5.551184 19 8 0 -5.979709 0.734336 5.325895 20 1 0 -1.635085 1.994865 2.071034 21 1 0 -3.024444 0.206691 1.782504 22 1 0 -1.964109 2.509032 4.333493 23 1 0 -3.427797 0.288817 3.901232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124292 0.000000 3 C 1.523260 2.181765 0.000000 4 H 2.169832 2.275659 1.128374 0.000000 5 C 1.504190 2.129197 2.523634 3.283590 0.000000 6 H 2.236432 2.674137 3.507918 4.263274 1.100992 7 C 2.530090 3.253463 1.487292 2.107937 2.724432 8 H 3.524228 4.200176 2.209794 2.549851 3.821807 9 C 2.909622 3.459745 2.518967 3.007353 2.407431 10 C 2.502699 2.948129 2.899261 3.482956 1.410935 11 C 2.760960 3.839050 3.018815 4.130775 2.228915 12 C 3.179588 4.258317 2.708949 3.755739 2.979570 13 H 4.004945 4.488732 3.508334 3.862381 3.399416 14 H 3.461164 3.723348 3.974190 4.460552 2.205766 15 C 4.356339 5.357039 3.899069 4.828750 3.755611 16 C 3.892055 4.847870 4.264478 5.317148 2.838195 17 O 4.710807 5.674191 4.686879 5.673153 3.724896 18 O 5.296848 6.228804 4.606916 5.377910 4.750078 19 O 4.571662 5.394848 5.224750 6.240309 3.329409 20 H 2.178638 2.922284 1.122452 1.796131 3.283487 21 H 1.123075 1.809230 2.174672 2.888851 2.156842 22 H 3.542083 4.602547 2.758072 3.719308 3.755083 23 H 2.577852 3.612876 3.143477 4.229470 2.387862 6 7 8 9 10 6 H 0.000000 7 C 3.796173 0.000000 8 H 4.882915 1.102510 0.000000 9 C 3.401058 1.422800 2.178520 0.000000 10 C 2.195754 2.416696 3.411283 1.399378 0.000000 11 C 2.572901 2.843221 3.609027 3.050468 2.806564 12 C 3.679248 2.087424 2.497764 2.669087 3.100848 13 H 4.301124 2.212884 2.537789 1.099482 2.162994 14 H 2.588971 3.415971 4.322309 2.160061 1.097107 15 C 4.378905 2.806774 2.985559 2.826161 3.382459 16 C 2.878543 3.747576 4.468081 3.435746 2.998409 17 O 4.025284 3.752336 4.192403 3.366740 3.397618 18 O 5.454544 3.297408 3.111572 3.265253 4.116716 19 O 2.972436 4.809287 5.604752 4.293250 3.541712 20 H 4.132264 2.157399 2.528615 3.420440 3.846811 21 H 2.481751 3.309865 4.208706 3.862527 3.410133 22 H 4.486311 2.394238 2.458465 3.397486 3.999691 23 H 2.472733 3.455513 4.261837 3.829123 3.405783 11 12 13 14 15 11 C 0.000000 12 C 1.407943 0.000000 13 H 3.854485 3.308873 0.000000 14 H 3.602291 3.997658 2.481438 0.000000 15 C 2.317143 1.491274 2.978544 3.976374 0.000000 16 C 1.479869 2.324142 3.940892 3.380636 2.258323 17 O 2.350482 2.362625 3.507929 3.697311 1.402353 18 O 3.521484 2.505864 3.025902 4.597969 1.218697 19 O 2.499519 3.533875 4.742059 3.611504 3.379634 20 H 3.138479 2.709327 4.352755 4.942163 4.080836 21 H 2.769097 3.397891 4.959525 4.331769 4.732406 22 H 2.222027 1.094042 4.025302 4.972228 2.245669 23 H 1.091239 2.237940 4.754889 4.219061 3.362671 16 17 18 19 20 16 C 0.000000 17 O 1.397152 0.000000 18 O 3.375844 2.218354 0.000000 19 O 1.220733 2.211869 4.393693 0.000000 20 H 4.548056 4.975492 4.801456 5.573043 0.000000 21 H 4.026992 5.019645 5.778606 4.644094 2.282791 22 H 3.309430 3.305544 2.965492 4.501050 2.343362 23 H 2.262736 3.356650 4.557698 2.956417 3.077993 21 22 23 21 H 0.000000 22 H 3.596196 0.000000 23 H 2.158344 2.694176 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.421396 -0.817364 -0.414932 2 1 0 -3.379897 -1.112390 0.093268 3 6 0 -2.375791 0.692794 -0.608999 4 1 0 -3.343556 1.138761 -0.237824 5 6 0 -1.289200 -1.334274 0.429771 6 1 0 -1.056592 -2.408430 0.364456 7 6 0 -1.281996 1.374012 0.133694 8 1 0 -1.168754 2.455952 -0.045506 9 6 0 -0.817317 0.833312 1.364984 10 6 0 -0.864934 -0.555797 1.527364 11 6 0 0.266189 -0.703658 -1.036910 12 6 0 0.295753 0.703824 -1.057481 13 1 0 -0.294108 1.446784 2.112490 14 1 0 -0.513925 -0.999278 2.467449 15 6 0 1.485048 1.103752 -0.251544 16 6 0 1.453611 -1.154206 -0.277273 17 8 0 2.192458 -0.043092 0.136932 18 8 0 1.920521 2.158164 0.177176 19 8 0 1.896973 -2.234367 0.078917 20 1 0 -2.325111 0.936752 -1.703447 21 1 0 -2.405222 -1.326435 -1.415873 22 1 0 -0.022277 1.322747 -1.901708 23 1 0 -0.269977 -1.354489 -1.729548 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2600379 0.8590195 0.6577233 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 468.8649570546 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 0.022663 0.001795 -0.007711 Ang= 2.75 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) = -0.460682582273E-01 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008304833 0.000807171 0.011200522 2 1 0.000537630 0.000404724 0.000162712 3 6 -0.000379009 0.001016715 -0.007415135 4 1 -0.000090737 -0.001278540 -0.000265352 5 6 0.007276262 0.015350536 0.003192782 6 1 -0.001274499 0.001836441 -0.003452219 7 6 -0.022358201 0.002621061 0.012709449 8 1 0.000080107 -0.000155356 0.000287712 9 6 0.013503664 -0.015854204 -0.006941830 10 6 0.015269350 -0.003441797 -0.002115154 11 6 -0.007677226 -0.007589620 -0.013223046 12 6 0.004475059 0.005982849 -0.005644528 13 1 0.003339298 0.001218525 -0.001660885 14 1 -0.001624376 -0.004027304 0.005717017 15 6 0.001270241 0.006061213 -0.000634853 16 6 -0.005052131 -0.011071337 -0.003389522 17 8 -0.002050191 0.007950197 0.003854445 18 8 0.004414071 0.005580065 0.003507681 19 8 -0.002307981 -0.006104542 0.000617291 20 1 -0.000753711 0.000402611 0.001705509 21 1 -0.000285600 0.000115815 -0.001632413 22 1 0.000893064 0.001138818 -0.001834854 23 1 0.001099753 -0.000964042 0.005254670 ------------------------------------------------------------------- Cartesian Forces: Max 0.022358201 RMS 0.006418964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021291900 RMS 0.003421598 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08246 -0.00367 0.00259 0.00890 0.01087 Eigenvalues --- 0.01346 0.01586 0.01896 0.02234 0.02454 Eigenvalues --- 0.02576 0.03028 0.03466 0.03555 0.03562 Eigenvalues --- 0.03784 0.03818 0.03954 0.04262 0.04596 Eigenvalues --- 0.04830 0.05034 0.05359 0.05820 0.06431 Eigenvalues --- 0.07013 0.07109 0.07654 0.08134 0.08866 Eigenvalues --- 0.09314 0.09942 0.10963 0.11963 0.12857 Eigenvalues --- 0.13866 0.14481 0.18009 0.18499 0.22900 Eigenvalues --- 0.26489 0.32805 0.36390 0.38864 0.38941 Eigenvalues --- 0.39459 0.40215 0.40336 0.40623 0.41653 Eigenvalues --- 0.41849 0.42399 0.43400 0.44617 0.45208 Eigenvalues --- 0.47750 0.54988 0.77794 0.88022 0.93048 Eigenvalues --- 0.95448 1.13273 1.25180 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 0.58030 0.57588 0.18957 -0.13332 -0.13062 D44 D75 D76 D29 D64 1 -0.11707 0.11605 0.10907 0.10894 0.10769 RFO step: Lambda0=5.385073867D-04 Lambda=-8.26886944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09784000 RMS(Int)= 0.00416598 Iteration 2 RMS(Cart)= 0.00541004 RMS(Int)= 0.00136593 Iteration 3 RMS(Cart)= 0.00001168 RMS(Int)= 0.00136589 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00136589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12460 -0.00033 0.00000 0.00485 0.00485 2.12946 R2 2.87854 -0.00325 0.00000 -0.00129 -0.00040 2.87814 R3 2.84251 -0.01166 0.00000 -0.05961 -0.05871 2.78380 R4 2.12230 -0.00068 0.00000 -0.00048 -0.00048 2.12182 R5 2.13232 -0.00029 0.00000 -0.00317 -0.00317 2.12915 R6 2.81058 0.00002 0.00000 0.01957 0.01928 2.82985 R7 2.12113 -0.00016 0.00000 0.00007 0.00007 2.12119 R8 2.08057 -0.00144 0.00000 0.00147 0.00147 2.08204 R9 2.66628 -0.01624 0.00000 -0.06609 -0.06698 2.59930 R10 4.21204 -0.00773 0.00000 0.08820 0.08780 4.29984 R11 2.08344 -0.00001 0.00000 0.00266 0.00266 2.08610 R12 2.68870 -0.02129 0.00000 -0.07543 -0.07546 2.61324 R13 3.94466 -0.00734 0.00000 -0.00436 -0.00404 3.94062 R14 2.64444 -0.00683 0.00000 -0.00978 -0.01077 2.63367 R15 2.07772 -0.00067 0.00000 0.00346 0.00346 2.08118 R16 2.07323 0.00111 0.00000 0.00948 0.00948 2.08271 R17 2.66063 0.00920 0.00000 0.00457 0.00470 2.66532 R18 2.79655 0.00332 0.00000 -0.01351 -0.01327 2.78328 R19 2.06214 -0.00031 0.00000 -0.00190 -0.00190 2.06024 R20 2.81810 0.00509 0.00000 -0.00068 -0.00109 2.81701 R21 2.06744 0.00095 0.00000 0.00414 0.00414 2.07157 R22 2.65006 0.00751 0.00000 0.00731 0.00736 2.65742 R23 2.30300 0.00660 0.00000 0.00997 0.00997 2.31297 R24 2.64024 0.01431 0.00000 0.08174 0.08221 2.72244 R25 2.30685 0.00539 0.00000 0.00156 0.00156 2.30841 A1 1.92119 -0.00199 0.00000 -0.01283 -0.01180 1.90939 A2 1.87306 0.00050 0.00000 0.00388 0.00365 1.87671 A3 1.87150 -0.00030 0.00000 -0.02131 -0.02143 1.85007 A4 1.97110 0.00048 0.00000 -0.01034 -0.01104 1.96006 A5 1.91283 0.00138 0.00000 0.00887 0.00808 1.92092 A6 1.91122 -0.00014 0.00000 0.03100 0.03142 1.94264 A7 1.90101 -0.00036 0.00000 -0.01260 -0.01176 1.88925 A8 1.99598 -0.00252 0.00000 -0.00890 -0.01054 1.98543 A9 1.91883 0.00150 0.00000 0.01544 0.01526 1.93409 A10 1.86028 0.00169 0.00000 0.02278 0.02356 1.88384 A11 1.84789 0.00002 0.00000 0.01611 0.01607 1.86396 A12 1.93280 -0.00016 0.00000 -0.03047 -0.03013 1.90267 A13 2.04989 -0.00068 0.00000 0.02223 0.02212 2.07202 A14 2.06415 -0.00028 0.00000 0.03333 0.03411 2.09826 A15 1.62933 0.00316 0.00000 -0.02971 -0.03201 1.59732 A16 2.11872 0.00066 0.00000 -0.04712 -0.04800 2.07072 A17 1.66048 -0.00106 0.00000 -0.00923 -0.00645 1.65403 A18 1.71727 -0.00112 0.00000 0.01480 0.01453 1.73180 A19 2.03069 -0.00016 0.00000 -0.02841 -0.02805 2.00264 A20 2.09240 -0.00208 0.00000 0.01074 0.01123 2.10363 A21 1.69497 0.00212 0.00000 0.00160 -0.00027 1.69469 A22 2.07151 0.00185 0.00000 0.03168 0.03055 2.10206 A23 1.71599 -0.00102 0.00000 -0.01452 -0.01232 1.70367 A24 1.69610 -0.00022 0.00000 -0.01867 -0.01938 1.67672 A25 2.05617 0.00301 0.00000 -0.00172 -0.00208 2.05409 A26 2.13145 -0.00518 0.00000 -0.06471 -0.06533 2.06612 A27 2.08423 0.00214 0.00000 0.05544 0.05335 2.13758 A28 2.05744 0.00178 0.00000 0.00891 0.00780 2.06524 A29 2.14094 -0.00467 0.00000 -0.07254 -0.07288 2.06806 A30 2.08266 0.00287 0.00000 0.05911 0.05796 2.14063 A31 1.88294 -0.00320 0.00000 -0.05494 -0.05909 1.82385 A32 1.70723 0.00062 0.00000 -0.04042 -0.03615 1.67108 A33 1.47672 0.00277 0.00000 0.04233 0.04253 1.51924 A34 1.87025 0.00165 0.00000 0.02534 0.02418 1.89443 A35 2.21088 0.00031 0.00000 -0.00523 -0.00519 2.20569 A36 2.13942 -0.00227 0.00000 -0.00361 -0.00348 2.13594 A37 1.87208 -0.00131 0.00000 0.01846 0.01454 1.88662 A38 1.78062 -0.00031 0.00000 0.04531 0.04472 1.82534 A39 1.60980 0.00092 0.00000 -0.03838 -0.03543 1.57437 A40 1.85141 0.00201 0.00000 0.00364 0.00468 1.85609 A41 2.17816 0.00003 0.00000 -0.00085 -0.00191 2.17625 A42 2.09110 -0.00179 0.00000 -0.01444 -0.01421 2.07689 A43 1.90995 -0.00258 0.00000 -0.00106 -0.00229 1.90766 A44 2.35620 -0.00124 0.00000 -0.02147 -0.02106 2.33514 A45 2.01513 0.00386 0.00000 0.02432 0.02470 2.03983 A46 1.91174 -0.00351 0.00000 -0.02953 -0.02986 1.88188 A47 2.36113 -0.00191 0.00000 -0.00097 -0.00104 2.36009 A48 2.00990 0.00543 0.00000 0.03138 0.03131 2.04121 A49 1.87704 0.00245 0.00000 0.00531 0.00477 1.88182 D1 -0.04802 -0.00015 0.00000 -0.06626 -0.06607 -0.11409 D2 2.03081 0.00011 0.00000 -0.05194 -0.05121 1.97960 D3 -2.06551 -0.00081 0.00000 -0.08699 -0.08711 -2.15262 D4 -2.14103 0.00028 0.00000 -0.05536 -0.05545 -2.19649 D5 -0.06220 0.00055 0.00000 -0.04104 -0.04060 -0.10280 D6 2.12466 -0.00037 0.00000 -0.07609 -0.07649 2.04817 D7 2.00626 -0.00087 0.00000 -0.09455 -0.09427 1.91199 D8 -2.19810 -0.00060 0.00000 -0.08023 -0.07941 -2.27751 D9 -0.01123 -0.00152 0.00000 -0.11528 -0.11531 -0.12654 D10 1.34907 -0.00074 0.00000 0.03354 0.03406 1.38312 D11 -1.46179 0.00009 0.00000 0.01607 0.01532 -1.44647 D12 3.05178 -0.00034 0.00000 0.01012 0.01172 3.06350 D13 -2.81368 -0.00258 0.00000 0.01367 0.01502 -2.79866 D14 0.65865 -0.00175 0.00000 -0.00380 -0.00371 0.65493 D15 -1.11096 -0.00219 0.00000 -0.00975 -0.00732 -1.11828 D16 -0.67688 -0.00058 0.00000 0.04047 0.04089 -0.63599 D17 2.79544 0.00025 0.00000 0.02299 0.02216 2.81760 D18 1.02583 -0.00019 0.00000 0.01704 0.01855 1.04439 D19 3.06004 0.00058 0.00000 0.00630 0.00636 3.06640 D20 -0.52675 0.00013 0.00000 0.04723 0.04728 -0.47947 D21 1.26277 0.00065 0.00000 0.02890 0.02698 1.28975 D22 -1.12151 -0.00023 0.00000 0.00097 0.00147 -1.12004 D23 1.57489 -0.00068 0.00000 0.04190 0.04239 1.61728 D24 -2.91878 -0.00016 0.00000 0.02357 0.02209 -2.89669 D25 0.88054 0.00064 0.00000 0.01731 0.01784 0.89838 D26 -2.70624 0.00020 0.00000 0.05824 0.05875 -2.64749 D27 -0.91672 0.00071 0.00000 0.03992 0.03845 -0.87827 D28 -0.68649 0.00086 0.00000 0.05048 0.05069 -0.63580 D29 2.52594 0.00097 0.00000 0.12252 0.12174 2.64768 D30 2.79946 0.00200 0.00000 0.01778 0.01810 2.81756 D31 -0.27129 0.00210 0.00000 0.08981 0.08915 -0.18215 D32 1.03130 0.00382 0.00000 0.03207 0.02973 1.06102 D33 -2.03946 0.00392 0.00000 0.10411 0.10077 -1.93869 D34 1.18909 0.00132 0.00000 0.15457 0.15272 1.34181 D35 3.12514 0.00250 0.00000 0.15112 0.15161 -3.00643 D36 -1.02512 0.00047 0.00000 0.15284 0.15253 -0.87258 D37 -3.03525 0.00093 0.00000 0.17202 0.17052 -2.86473 D38 -1.09920 0.00211 0.00000 0.16858 0.16941 -0.92979 D39 1.03373 0.00008 0.00000 0.17030 0.17033 1.20406 D40 -0.89170 0.00114 0.00000 0.12429 0.12238 -0.76932 D41 1.04435 0.00232 0.00000 0.12085 0.12127 1.16562 D42 -3.10591 0.00029 0.00000 0.12256 0.12219 -2.98372 D43 0.54894 0.00112 0.00000 0.00452 0.00406 0.55300 D44 -2.75494 0.00118 0.00000 -0.06811 -0.06777 -2.82270 D45 -3.04813 0.00013 0.00000 0.03115 0.03231 -3.01582 D46 -0.06882 0.00020 0.00000 -0.04147 -0.03952 -0.10834 D47 -1.23995 -0.00071 0.00000 0.01139 0.01367 -1.22628 D48 1.73937 -0.00065 0.00000 -0.06124 -0.05816 1.68120 D49 -1.01152 0.00012 0.00000 0.12534 0.12749 -0.88402 D50 -2.95346 -0.00150 0.00000 0.09601 0.09697 -2.85649 D51 1.21560 0.00016 0.00000 0.11354 0.11458 1.33018 D52 -3.07195 0.00002 0.00000 0.15754 0.15911 -2.91284 D53 1.26930 -0.00161 0.00000 0.12821 0.12858 1.39788 D54 -0.84483 0.00006 0.00000 0.14574 0.14619 -0.69864 D55 1.10827 -0.00160 0.00000 0.13262 0.13477 1.24304 D56 -0.83367 -0.00323 0.00000 0.10328 0.10425 -0.72942 D57 -2.94780 -0.00157 0.00000 0.12082 0.12186 -2.82594 D58 0.06959 -0.00181 0.00000 -0.06213 -0.06194 0.00765 D59 -3.14040 -0.00222 0.00000 -0.13714 -0.14169 3.00110 D60 -2.91426 -0.00116 0.00000 0.01986 0.02467 -2.88959 D61 0.15894 -0.00157 0.00000 -0.05514 -0.05508 0.10385 D62 -0.11086 0.00055 0.00000 -0.14464 -0.14174 -0.25260 D63 1.78202 0.00052 0.00000 -0.08466 -0.08277 1.69925 D64 -1.95058 0.00039 0.00000 -0.10837 -0.10566 -2.05624 D65 -1.93352 0.00045 0.00000 -0.08755 -0.08697 -2.02048 D66 -0.04063 0.00042 0.00000 -0.02757 -0.02800 -0.06863 D67 2.50995 0.00029 0.00000 -0.05128 -0.05089 2.45906 D68 1.57743 0.00178 0.00000 -0.13450 -0.13452 1.44291 D69 -2.81287 0.00175 0.00000 -0.07451 -0.07555 -2.88842 D70 -0.26229 0.00162 0.00000 -0.09823 -0.09844 -0.36073 D71 -1.95905 0.00242 0.00000 0.12632 0.12861 -1.83044 D72 1.14873 0.00302 0.00000 0.16217 0.16459 1.31332 D73 -0.01268 -0.00036 0.00000 0.05817 0.05685 0.04417 D74 3.09510 0.00025 0.00000 0.09402 0.09283 -3.09526 D75 2.77814 -0.00100 0.00000 0.10196 0.10133 2.87946 D76 -0.39726 -0.00040 0.00000 0.13782 0.13731 -0.25996 D77 2.03927 -0.00135 0.00000 0.02885 0.02563 2.06491 D78 -1.03054 -0.00222 0.00000 -0.00611 -0.00812 -1.03866 D79 0.08178 -0.00048 0.00000 -0.01070 -0.01097 0.07081 D80 -2.98803 -0.00136 0.00000 -0.04566 -0.04473 -3.03276 D81 -2.50435 -0.00101 0.00000 0.00647 0.00585 -2.49850 D82 0.70902 -0.00188 0.00000 -0.02850 -0.02791 0.68111 D83 -0.08983 0.00020 0.00000 0.04678 0.04623 -0.04360 D84 2.99557 0.00072 0.00000 0.07227 0.07166 3.06723 D85 0.06408 0.00014 0.00000 -0.06451 -0.06307 0.00102 D86 -3.05123 -0.00021 0.00000 -0.09196 -0.09106 3.14089 Item Value Threshold Converged? Maximum Force 0.021292 0.000450 NO RMS Force 0.003422 0.000300 NO Maximum Displacement 0.492591 0.001800 NO RMS Displacement 0.098226 0.001200 NO Predicted change in Energy=-6.173856D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614374 1.145490 1.485345 2 1 0 -3.890401 1.060493 0.396127 3 6 0 -2.619424 2.284121 1.667738 4 1 0 -2.328325 2.664955 0.648093 5 6 0 -4.858904 1.363849 2.242681 6 1 0 -5.504591 0.498205 2.460962 7 6 0 -3.160657 3.438094 2.453806 8 1 0 -2.430349 4.239865 2.659821 9 6 0 -4.517189 3.706486 2.463996 10 6 0 -5.391755 2.627436 2.349429 11 6 0 -3.741753 1.270613 4.222735 12 6 0 -3.102769 2.523663 4.327007 13 1 0 -4.850556 4.706572 2.782712 14 1 0 -6.481697 2.729316 2.477173 15 6 0 -3.978538 3.371039 5.185592 16 6 0 -4.945093 1.286374 5.071857 17 8 0 -5.058798 2.600487 5.651221 18 8 0 -3.957158 4.549709 5.514818 19 8 0 -5.807216 0.473668 5.369265 20 1 0 -1.678574 1.917060 2.157683 21 1 0 -3.135569 0.167861 1.760503 22 1 0 -2.016984 2.668774 4.368652 23 1 0 -3.293891 0.344435 3.861881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126859 0.000000 3 C 1.523048 2.174774 0.000000 4 H 2.159557 2.253412 1.126698 0.000000 5 C 1.473123 2.107080 2.488520 3.261812 0.000000 6 H 2.223448 2.680545 3.484665 4.250878 1.101770 7 C 2.529784 3.227933 1.497494 2.133335 2.689071 8 H 3.515176 4.167070 2.201116 2.556912 3.787262 9 C 2.886439 3.416171 2.501732 3.028764 2.377750 10 C 2.470199 2.919719 2.875480 3.504362 1.375491 11 C 2.743207 3.835255 2.968978 4.089014 2.275375 12 C 3.199397 4.267675 2.713432 3.762198 2.962025 13 H 3.986554 4.462239 3.476980 3.884127 3.386075 14 H 3.422537 3.718943 3.971213 4.538741 2.133763 15 C 4.333302 5.318399 3.924777 4.879616 3.669411 16 C 3.828019 4.798526 4.241729 5.321433 2.831548 17 O 4.643048 5.599353 4.681749 5.700082 3.631442 18 O 5.286100 6.195166 4.660734 5.467211 4.655075 19 O 4.510514 5.361964 5.209709 6.260502 3.386332 20 H 2.189676 2.954482 1.122488 1.805654 3.229205 21 H 1.122820 1.796687 2.180268 2.850364 2.152386 22 H 3.631186 4.677309 2.793891 3.733565 3.781414 23 H 2.528304 3.588874 3.005254 4.079898 2.471898 6 7 8 9 10 6 H 0.000000 7 C 3.759923 0.000000 8 H 4.846703 1.103916 0.000000 9 C 3.356790 1.382866 2.162809 0.000000 10 C 2.135134 2.376101 3.386177 1.393678 0.000000 11 C 2.609226 2.857403 3.602630 3.102892 2.841258 12 C 3.654224 2.085285 2.485359 2.621157 3.026721 13 H 4.271024 2.138452 2.467857 1.101311 2.191675 14 H 2.435745 3.395911 4.327648 2.194157 1.102122 15 C 4.243304 2.852381 3.087275 2.794594 3.254835 16 C 2.784066 3.829921 4.567818 3.583432 3.067502 17 O 3.846567 3.811560 4.306365 3.416867 3.318647 18 O 5.304269 3.352595 3.252408 3.214370 3.971509 19 O 2.924109 4.928691 5.738341 4.533858 3.732390 20 H 4.091886 2.144249 2.492536 3.369512 3.785381 21 H 2.492395 3.343010 4.229341 3.863371 3.389205 22 H 4.529245 2.359338 2.357818 3.309923 3.932944 23 H 2.621719 3.401640 4.167137 3.841085 3.449730 11 12 13 14 15 11 C 0.000000 12 C 1.410428 0.000000 13 H 3.887020 3.194479 0.000000 14 H 3.561192 3.857633 2.581379 0.000000 15 C 2.322703 1.490700 2.884076 3.743414 0.000000 16 C 1.472848 2.340906 4.116658 3.342995 2.300650 17 O 2.354515 2.363366 3.564731 3.480779 1.406245 18 O 3.531054 2.499147 2.878744 4.349070 1.223972 19 O 2.493149 3.550045 5.052023 3.729218 3.431116 20 H 2.989823 2.665007 4.270072 4.881785 4.070887 21 H 2.765160 3.483937 4.958426 4.274486 4.764680 22 H 2.225079 1.096230 3.833661 4.849229 2.237914 23 H 1.090231 2.236494 4.755634 4.215113 3.373616 16 17 18 19 20 16 C 0.000000 17 O 1.440654 0.000000 18 O 3.438252 2.243141 0.000000 19 O 1.221556 2.272221 4.478617 0.000000 20 H 4.422705 4.908951 4.836646 5.426170 0.000000 21 H 3.935799 4.975356 5.828419 4.500486 2.310905 22 H 3.313510 3.301860 2.935283 4.492836 2.359657 23 H 2.253388 3.377337 4.566887 2.933549 2.826073 21 22 23 21 H 0.000000 22 H 3.782624 0.000000 23 H 2.114718 2.699975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330750 -1.002612 -0.285608 2 1 0 -3.276724 -1.273041 0.263769 3 6 0 -2.395941 0.456523 -0.717289 4 1 0 -3.424766 0.849246 -0.479097 5 6 0 -1.200123 -1.267487 0.620822 6 1 0 -0.849081 -2.304998 0.740146 7 6 0 -1.396569 1.334371 -0.029446 8 1 0 -1.378758 2.379779 -0.383614 9 6 0 -0.931852 1.014371 1.233074 10 6 0 -0.836986 -0.335798 1.565313 11 6 0 0.303990 -0.744614 -1.004471 12 6 0 0.287629 0.664601 -1.060612 13 1 0 -0.451653 1.805417 1.830184 14 1 0 -0.358914 -0.687423 2.494011 15 6 0 1.440805 1.130624 -0.238910 16 6 0 1.493436 -1.169411 -0.246811 17 8 0 2.171859 0.016471 0.210255 18 8 0 1.829869 2.231835 0.127248 19 8 0 1.992536 -2.243215 0.053261 20 1 0 -2.262003 0.550317 -1.827803 21 1 0 -2.295276 -1.669971 -1.187882 22 1 0 -0.011336 1.250639 -1.937481 23 1 0 -0.247441 -1.424089 -1.654733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2448509 0.8649205 0.6549199 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 468.8767886508 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999029 0.038673 0.002484 -0.020980 Ang= 5.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.455297746836E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-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 0.010209727 -0.002269512 -0.002858100 2 1 0.000133042 0.000296334 -0.000378640 3 6 0.001341613 0.003669205 -0.001746572 4 1 0.000505595 0.000635915 0.001234959 5 6 -0.005319186 -0.015372629 0.004538139 6 1 0.000853637 -0.003155781 -0.003300828 7 6 0.017067204 -0.002507115 -0.006393866 8 1 -0.000814555 0.000980657 0.000050786 9 6 -0.004452510 0.009171338 0.003458336 10 6 -0.015090083 0.005298867 0.001386179 11 6 0.002978240 0.005478678 -0.005682800 12 6 0.002365158 -0.012408714 0.006832140 13 1 -0.004820350 0.000156729 -0.003153772 14 1 0.000931767 0.004794966 0.003023061 15 6 -0.007215174 0.004365854 0.003507355 16 6 -0.003201804 0.015607495 0.005176185 17 8 0.001313933 -0.014553269 -0.006521518 18 8 -0.000247477 -0.006752922 0.001178712 19 8 0.003664230 0.007828816 0.000565339 20 1 -0.000591947 -0.001276427 -0.000514986 21 1 -0.000106996 0.000054129 -0.000090458 22 1 0.000241680 0.000857624 -0.003476852 23 1 0.000254255 -0.000900237 0.003167201 ------------------------------------------------------------------- Cartesian Forces: Max 0.017067204 RMS 0.005736585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017871775 RMS 0.003176060 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08271 -0.00370 0.00446 0.00714 0.01099 Eigenvalues --- 0.01349 0.01553 0.01894 0.02227 0.02445 Eigenvalues --- 0.02609 0.03138 0.03440 0.03515 0.03545 Eigenvalues --- 0.03782 0.03843 0.03962 0.04267 0.04575 Eigenvalues --- 0.04777 0.05038 0.05361 0.05819 0.06490 Eigenvalues --- 0.06969 0.07097 0.07673 0.08389 0.08900 Eigenvalues --- 0.09343 0.09910 0.10924 0.11940 0.12823 Eigenvalues --- 0.13766 0.14406 0.17926 0.18568 0.22948 Eigenvalues --- 0.26830 0.33112 0.36384 0.38850 0.38945 Eigenvalues --- 0.39455 0.40216 0.40356 0.40625 0.41653 Eigenvalues --- 0.41839 0.42411 0.43350 0.44602 0.45413 Eigenvalues --- 0.47793 0.55592 0.77691 0.87922 0.93176 Eigenvalues --- 0.95239 1.13124 1.25226 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 R12 1 0.58209 0.57447 0.18838 -0.13287 -0.12942 D44 D75 D29 D76 D64 1 -0.11983 0.11939 0.11524 0.11505 0.10677 RFO step: Lambda0=5.873829054D-05 Lambda=-9.08070538D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.806 Iteration 1 RMS(Cart)= 0.06740013 RMS(Int)= 0.00282330 Iteration 2 RMS(Cart)= 0.00320140 RMS(Int)= 0.00086768 Iteration 3 RMS(Cart)= 0.00000774 RMS(Int)= 0.00086765 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12946 0.00031 0.00000 0.00031 0.00031 2.12977 R2 2.87814 0.00398 0.00000 -0.00047 -0.00112 2.87703 R3 2.78380 0.01191 0.00000 0.04790 0.04713 2.83093 R4 2.12182 -0.00011 0.00000 -0.00340 -0.00340 2.11842 R5 2.12915 -0.00077 0.00000 -0.00283 -0.00283 2.12632 R6 2.82985 0.00064 0.00000 -0.01087 -0.01081 2.81905 R7 2.12119 -0.00030 0.00000 0.00197 0.00197 2.12316 R8 2.08204 0.00133 0.00000 0.00022 0.00022 2.08227 R9 2.59930 0.01613 0.00000 0.04056 0.04120 2.64050 R10 4.29984 0.00082 0.00000 -0.13992 -0.13975 4.16009 R11 2.08610 0.00018 0.00000 -0.00230 -0.00230 2.08380 R12 2.61324 0.01477 0.00000 0.02586 0.02580 2.63904 R13 3.94062 0.00591 0.00000 0.09787 0.09781 4.03843 R14 2.63367 0.00519 0.00000 0.01207 0.01271 2.64638 R15 2.08118 0.00069 0.00000 0.00205 0.00205 2.08322 R16 2.08271 -0.00013 0.00000 -0.00211 -0.00211 2.08060 R17 2.66532 -0.00617 0.00000 -0.00554 -0.00557 2.65975 R18 2.78328 0.00158 0.00000 0.00927 0.00920 2.79248 R19 2.06024 -0.00018 0.00000 -0.00074 -0.00074 2.05950 R20 2.81701 0.00475 0.00000 -0.00102 -0.00102 2.81600 R21 2.07157 0.00022 0.00000 -0.00288 -0.00288 2.06869 R22 2.65742 -0.00454 0.00000 0.02032 0.02041 2.67783 R23 2.31297 -0.00619 0.00000 -0.01030 -0.01030 2.30267 R24 2.72244 -0.01787 0.00000 -0.07617 -0.07611 2.64633 R25 2.30841 -0.00766 0.00000 -0.00309 -0.00309 2.30531 A1 1.90939 0.00002 0.00000 -0.00768 -0.00633 1.90306 A2 1.87671 -0.00019 0.00000 -0.00713 -0.00641 1.87031 A3 1.85007 0.00014 0.00000 0.00594 0.00556 1.85562 A4 1.96006 0.00061 0.00000 0.01103 0.00870 1.96877 A5 1.92092 -0.00056 0.00000 0.00633 0.00646 1.92738 A6 1.94264 -0.00003 0.00000 -0.00924 -0.00858 1.93406 A7 1.88925 0.00109 0.00000 0.01402 0.01467 1.90392 A8 1.98543 0.00148 0.00000 0.00585 0.00503 1.99046 A9 1.93409 -0.00212 0.00000 -0.02005 -0.02017 1.91392 A10 1.88384 -0.00115 0.00000 -0.00708 -0.00699 1.87685 A11 1.86396 0.00012 0.00000 -0.00092 -0.00097 1.86299 A12 1.90267 0.00052 0.00000 0.00811 0.00845 1.91112 A13 2.07202 0.00033 0.00000 -0.03983 -0.04054 2.03148 A14 2.09826 -0.00083 0.00000 -0.03705 -0.03712 2.06114 A15 1.59732 -0.00228 0.00000 0.00938 0.00943 1.60675 A16 2.07072 0.00062 0.00000 0.05510 0.05303 2.12375 A17 1.65403 0.00214 0.00000 0.05003 0.05035 1.70437 A18 1.73180 -0.00023 0.00000 0.00793 0.00675 1.73854 A19 2.00264 0.00028 0.00000 0.00858 0.00844 2.01107 A20 2.10363 0.00128 0.00000 -0.00119 -0.00261 2.10102 A21 1.69469 -0.00124 0.00000 -0.01478 -0.01484 1.67985 A22 2.10206 -0.00145 0.00000 0.00626 0.00702 2.10909 A23 1.70367 0.00180 0.00000 0.02253 0.02316 1.72683 A24 1.67672 -0.00079 0.00000 -0.03959 -0.03991 1.63681 A25 2.05409 0.00023 0.00000 0.01556 0.01474 2.06883 A26 2.06612 0.00485 0.00000 0.05461 0.05535 2.12146 A27 2.13758 -0.00499 0.00000 -0.06416 -0.06437 2.07321 A28 2.06524 -0.00266 0.00000 -0.00313 -0.00349 2.06175 A29 2.06806 0.00658 0.00000 0.07043 0.06942 2.13749 A30 2.14063 -0.00397 0.00000 -0.07384 -0.07357 2.06706 A31 1.82385 0.00382 0.00000 0.04243 0.04037 1.86422 A32 1.67108 -0.00103 0.00000 -0.06197 -0.06120 1.60989 A33 1.51924 -0.00099 0.00000 0.04575 0.04631 1.56555 A34 1.89443 -0.00224 0.00000 -0.01716 -0.01690 1.87753 A35 2.20569 -0.00022 0.00000 -0.00263 -0.00415 2.20154 A36 2.13594 0.00199 0.00000 0.00923 0.01000 2.14594 A37 1.88662 0.00068 0.00000 -0.03749 -0.03865 1.84797 A38 1.82534 0.00182 0.00000 0.04487 0.04612 1.87146 A39 1.57437 -0.00167 0.00000 -0.04094 -0.04036 1.53401 A40 1.85609 -0.00267 0.00000 0.00061 0.00027 1.85636 A41 2.17625 0.00072 0.00000 0.02275 0.02219 2.19845 A42 2.07689 0.00177 0.00000 0.00120 0.00120 2.07809 A43 1.90766 -0.00011 0.00000 -0.00622 -0.00687 1.90079 A44 2.33514 0.00207 0.00000 0.01610 0.01618 2.35132 A45 2.03983 -0.00194 0.00000 -0.00884 -0.00876 2.03107 A46 1.88188 0.00458 0.00000 0.02462 0.02392 1.90580 A47 2.36009 0.00238 0.00000 -0.00237 -0.00213 2.35796 A48 2.04121 -0.00696 0.00000 -0.02229 -0.02204 2.01917 A49 1.88182 0.00047 0.00000 -0.00054 -0.00118 1.88063 D1 -0.11409 0.00003 0.00000 -0.12244 -0.12256 -0.23665 D2 1.97960 0.00028 0.00000 -0.11790 -0.11781 1.86179 D3 -2.15262 0.00043 0.00000 -0.11839 -0.11857 -2.27119 D4 -2.19649 -0.00013 0.00000 -0.11537 -0.11578 -2.31227 D5 -0.10280 0.00012 0.00000 -0.11082 -0.11103 -0.21382 D6 2.04817 0.00027 0.00000 -0.11131 -0.11179 1.93638 D7 1.91199 -0.00012 0.00000 -0.11610 -0.11585 1.79614 D8 -2.27751 0.00013 0.00000 -0.11155 -0.11110 -2.38860 D9 -0.12654 0.00028 0.00000 -0.11204 -0.11186 -0.23840 D10 1.38312 0.00011 0.00000 0.00910 0.01086 1.39399 D11 -1.44647 -0.00044 0.00000 0.07750 0.07640 -1.37007 D12 3.06350 0.00133 0.00000 0.06805 0.06869 3.13219 D13 -2.79866 0.00038 0.00000 0.00157 0.00402 -2.79464 D14 0.65493 -0.00017 0.00000 0.06996 0.06955 0.72448 D15 -1.11828 0.00160 0.00000 0.06051 0.06184 -1.05644 D16 -0.63599 0.00008 0.00000 0.01111 0.01247 -0.62352 D17 2.81760 -0.00047 0.00000 0.07951 0.07801 2.89561 D18 1.04439 0.00129 0.00000 0.07006 0.07030 1.11468 D19 3.06640 -0.00061 0.00000 0.04186 0.04153 3.10793 D20 -0.47947 -0.00068 0.00000 0.07850 0.07791 -0.40156 D21 1.28975 -0.00208 0.00000 0.02197 0.02106 1.31081 D22 -1.12004 0.00090 0.00000 0.05829 0.05834 -1.06171 D23 1.61728 0.00083 0.00000 0.09493 0.09471 1.71199 D24 -2.89669 -0.00057 0.00000 0.03840 0.03786 -2.85882 D25 0.89838 0.00069 0.00000 0.05765 0.05782 0.95620 D26 -2.64749 0.00063 0.00000 0.09429 0.09420 -2.55329 D27 -0.87827 -0.00078 0.00000 0.03776 0.03735 -0.84091 D28 -0.63580 0.00162 0.00000 0.01877 0.01854 -0.61726 D29 2.64768 0.00235 0.00000 0.07481 0.07637 2.72405 D30 2.81756 0.00112 0.00000 0.10384 0.10525 2.92282 D31 -0.18215 0.00186 0.00000 0.15989 0.16309 -0.01906 D32 1.06102 -0.00141 0.00000 0.02587 0.02462 1.08564 D33 -1.93869 -0.00068 0.00000 0.08191 0.08245 -1.85623 D34 1.34181 -0.00193 0.00000 0.04824 0.04962 1.39143 D35 -3.00643 -0.00382 0.00000 0.01938 0.01912 -2.98731 D36 -0.87258 -0.00191 0.00000 0.03246 0.03147 -0.84111 D37 -2.86473 -0.00168 0.00000 0.01302 0.01466 -2.85007 D38 -0.92979 -0.00357 0.00000 -0.01583 -0.01584 -0.94563 D39 1.20406 -0.00166 0.00000 -0.00276 -0.00349 1.20057 D40 -0.76932 -0.00058 0.00000 0.08313 0.08471 -0.68462 D41 1.16562 -0.00247 0.00000 0.05428 0.05420 1.21982 D42 -2.98372 -0.00056 0.00000 0.06736 0.06655 -2.91717 D43 0.55300 0.00078 0.00000 0.00728 0.00729 0.56028 D44 -2.82270 0.00049 0.00000 0.02551 0.02692 -2.79578 D45 -3.01582 0.00115 0.00000 0.04640 0.04586 -2.96996 D46 -0.10834 0.00087 0.00000 0.06462 0.06550 -0.04284 D47 -1.22628 0.00245 0.00000 0.04981 0.04982 -1.17646 D48 1.68120 0.00216 0.00000 0.06804 0.06946 1.75066 D49 -0.88402 -0.00036 0.00000 0.07637 0.07459 -0.80943 D50 -2.85649 0.00153 0.00000 0.07059 0.07036 -2.78613 D51 1.33018 -0.00010 0.00000 0.07478 0.07530 1.40548 D52 -2.91284 -0.00076 0.00000 0.06603 0.06446 -2.84838 D53 1.39788 0.00113 0.00000 0.06025 0.06024 1.45812 D54 -0.69864 -0.00049 0.00000 0.06444 0.06517 -0.63347 D55 1.24304 0.00053 0.00000 0.06373 0.06177 1.30481 D56 -0.72942 0.00242 0.00000 0.05795 0.05755 -0.67188 D57 -2.82594 0.00080 0.00000 0.06214 0.06248 -2.76346 D58 0.00765 -0.00022 0.00000 -0.04474 -0.04471 -0.03706 D59 3.00110 -0.00007 0.00000 -0.09053 -0.08807 2.91302 D60 -2.88959 -0.00136 0.00000 -0.08133 -0.08061 -2.97020 D61 0.10385 -0.00121 0.00000 -0.12712 -0.12397 -0.02012 D62 -0.25260 -0.00100 0.00000 -0.09532 -0.09585 -0.34845 D63 1.69925 0.00013 0.00000 -0.06051 -0.06056 1.63870 D64 -2.05624 0.00029 0.00000 -0.02328 -0.02285 -2.07909 D65 -2.02048 -0.00063 0.00000 -0.03785 -0.03773 -2.05822 D66 -0.06863 0.00051 0.00000 -0.00304 -0.00244 -0.07107 D67 2.45906 0.00067 0.00000 0.03419 0.03527 2.49432 D68 1.44291 0.00059 0.00000 -0.00430 -0.00504 1.43787 D69 -2.88842 0.00173 0.00000 0.03052 0.03025 -2.85817 D70 -0.36073 0.00189 0.00000 0.06774 0.06796 -0.29278 D71 -1.83044 -0.00313 0.00000 0.02094 0.02181 -1.80863 D72 1.31332 -0.00189 0.00000 0.04540 0.04588 1.35920 D73 0.04417 0.00011 0.00000 0.03923 0.03952 0.08369 D74 -3.09526 0.00135 0.00000 0.06369 0.06359 -3.03166 D75 2.87946 -0.00150 0.00000 0.00494 0.00520 2.88466 D76 -0.25996 -0.00026 0.00000 0.02940 0.02926 -0.23069 D77 2.06491 -0.00009 0.00000 -0.05671 -0.05721 2.00770 D78 -1.03866 -0.00077 0.00000 -0.09192 -0.09279 -1.13145 D79 0.07081 -0.00054 0.00000 -0.03457 -0.03411 0.03670 D80 -3.03276 -0.00122 0.00000 -0.06978 -0.06970 -3.10245 D81 -2.49850 -0.00038 0.00000 -0.07831 -0.07754 -2.57605 D82 0.68111 -0.00106 0.00000 -0.11352 -0.11313 0.56799 D83 -0.04360 0.00054 0.00000 0.05896 0.05874 0.01514 D84 3.06723 0.00118 0.00000 0.08806 0.08757 -3.12839 D85 0.00102 -0.00032 0.00000 -0.06049 -0.06066 -0.05964 D86 3.14089 -0.00129 0.00000 -0.07981 -0.07949 3.06140 Item Value Threshold Converged? Maximum Force 0.017872 0.000450 NO RMS Force 0.003176 0.000300 NO Maximum Displacement 0.327327 0.001800 NO RMS Displacement 0.067591 0.001200 NO Predicted change in Energy=-6.591833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636984 1.144337 1.488942 2 1 0 -3.964072 1.123342 0.410629 3 6 0 -2.604786 2.248160 1.673382 4 1 0 -2.248523 2.591355 0.662756 5 6 0 -4.865904 1.353957 2.319612 6 1 0 -5.490099 0.464824 2.503952 7 6 0 -3.118694 3.445772 2.399341 8 1 0 -2.377803 4.243806 2.573024 9 6 0 -4.487496 3.721208 2.427257 10 6 0 -5.386420 2.647537 2.409810 11 6 0 -3.707991 1.292378 4.190899 12 6 0 -3.113653 2.559029 4.343723 13 1 0 -4.868481 4.728778 2.661620 14 1 0 -6.442670 2.844198 2.650387 15 6 0 -4.039980 3.357384 5.195267 16 6 0 -4.933431 1.271973 5.016444 17 8 0 -5.136119 2.541756 5.571089 18 8 0 -4.050441 4.503016 5.610252 19 8 0 -5.754379 0.423519 5.323650 20 1 0 -1.706978 1.840026 2.211609 21 1 0 -3.180249 0.142390 1.699132 22 1 0 -2.039236 2.763642 4.390004 23 1 0 -3.210177 0.386180 3.846315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127025 0.000000 3 C 1.522457 2.169658 0.000000 4 H 2.168933 2.271946 1.125199 0.000000 5 C 1.498065 2.123840 2.515923 3.335717 0.000000 6 H 2.219464 2.672902 3.492158 4.291847 1.101889 7 C 2.528647 3.172273 1.491776 2.122017 2.726681 8 H 3.516743 4.114547 2.200792 2.529117 3.821791 9 C 2.871249 3.330115 2.506551 3.066436 2.399720 10 C 2.483574 2.888420 2.905051 3.591901 1.397291 11 C 2.706942 3.792702 2.910064 4.033012 2.201425 12 C 3.228778 4.272427 2.736112 3.781404 2.935917 13 H 3.967364 4.345582 3.500628 3.927877 3.392107 14 H 3.479994 3.757833 4.004892 4.648169 2.194635 15 C 4.335532 5.281048 3.961545 4.933536 3.600731 16 C 3.760364 4.709063 4.189462 5.282434 2.698923 17 O 4.567726 5.478680 4.656820 5.694946 3.472174 18 O 5.332624 6.202075 4.761643 5.601703 4.627080 19 O 4.439362 5.275673 5.154970 6.222096 3.267928 20 H 2.175122 2.975170 1.123530 1.804637 3.197927 21 H 1.121019 1.799135 2.183137 2.817733 2.166639 22 H 3.686613 4.714976 2.822340 3.737093 3.776743 23 H 2.512802 3.593842 2.924911 3.990317 2.451295 6 7 8 9 10 6 H 0.000000 7 C 3.810585 0.000000 8 H 4.896107 1.102698 0.000000 9 C 3.408098 1.396518 2.178339 0.000000 10 C 2.187202 2.404136 3.409764 1.400406 0.000000 11 C 2.589699 2.862527 3.619095 3.101173 2.797474 12 C 3.663051 2.137046 2.552514 2.628868 2.985519 13 H 4.311911 2.185554 2.539000 1.102394 2.159452 14 H 2.567150 3.387289 4.299771 2.154446 1.101007 15 C 4.208673 2.945129 3.228736 2.827458 3.174202 16 C 2.697032 3.855892 4.618802 3.591866 2.981932 17 O 3.721059 3.866166 4.415164 3.419869 3.172937 18 O 5.294215 3.506546 3.477019 3.306614 3.933252 19 O 2.832357 4.963108 5.793255 4.568243 3.684036 20 H 4.035919 2.146301 2.521664 3.364020 3.772221 21 H 2.467206 3.377339 4.269570 3.879046 3.412920 22 H 4.555240 2.365011 2.367896 3.280745 3.890796 23 H 2.646916 3.385736 4.146733 3.842874 3.451568 11 12 13 14 15 11 C 0.000000 12 C 1.407479 0.000000 13 H 3.936277 3.258328 0.000000 14 H 3.501398 3.745806 2.455573 0.000000 15 C 2.320177 1.490161 2.997750 3.537329 0.000000 16 C 1.477716 2.328231 4.183170 3.216818 2.275780 17 O 2.346363 2.365818 3.649617 3.213883 1.417044 18 O 3.527043 2.502150 3.068320 4.151534 1.218521 19 O 2.495144 3.534698 5.138723 3.671481 3.400473 20 H 2.867327 2.653603 4.306100 4.860830 4.080134 21 H 2.794618 3.583077 4.981111 4.341434 4.826830 22 H 2.233608 1.094706 3.854050 4.735292 2.236952 23 H 1.089840 2.231144 4.797044 4.233333 3.366942 16 17 18 19 20 16 C 0.000000 17 O 1.400379 0.000000 18 O 3.401753 2.242047 0.000000 19 O 1.219920 2.220450 4.430332 0.000000 20 H 4.312746 4.851550 4.912648 5.298372 0.000000 21 H 3.918439 4.957262 5.921922 4.454471 2.305456 22 H 3.315700 3.321879 2.925641 4.488893 2.389324 23 H 2.263501 3.366097 4.556957 2.942257 2.654343 21 22 23 21 H 0.000000 22 H 3.926024 0.000000 23 H 2.161186 2.705369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312608 -1.028642 -0.215892 2 1 0 -3.215914 -1.257630 0.417975 3 6 0 -2.411854 0.403471 -0.722922 4 1 0 -3.457215 0.782844 -0.551549 5 6 0 -1.103481 -1.259806 0.637789 6 1 0 -0.780980 -2.306662 0.757144 7 6 0 -1.474319 1.351499 -0.053842 8 1 0 -1.506393 2.387777 -0.429398 9 6 0 -0.967030 1.065354 1.215426 10 6 0 -0.753931 -0.274042 1.564345 11 6 0 0.258070 -0.719108 -1.005408 12 6 0 0.288185 0.686862 -1.063197 13 1 0 -0.548960 1.855088 1.861036 14 1 0 -0.157948 -0.493015 2.463829 15 6 0 1.455329 1.115840 -0.242020 16 6 0 1.445358 -1.159917 -0.244042 17 8 0 2.121977 -0.035731 0.245298 18 8 0 1.927388 2.191797 0.080891 19 8 0 1.952427 -2.238021 0.018213 20 1 0 -2.237807 0.424465 -1.832691 21 1 0 -2.338532 -1.750081 -1.073527 22 1 0 -0.016984 1.301904 -1.915827 23 1 0 -0.295926 -1.378126 -1.673640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2547549 0.8690296 0.6591661 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 469.5998634901 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.007059 -0.005630 0.001179 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474311671557E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.004809211 0.002399868 0.000899886 2 1 0.000027046 -0.000133013 0.000370010 3 6 0.000974119 -0.000291857 0.000048105 4 1 0.000105832 -0.000348193 -0.000293893 5 6 0.002500290 0.006021566 -0.006790435 6 1 -0.000753670 0.001687152 -0.000088450 7 6 -0.007060645 0.001339640 -0.001732111 8 1 -0.001616884 0.000763264 0.000336511 9 6 0.002983717 -0.001508418 0.001652141 10 6 0.003849550 -0.006548562 0.001818597 11 6 0.001149573 0.002639300 -0.003379651 12 6 0.005436743 -0.005249872 0.003192250 13 1 0.002491697 0.000282007 -0.001644221 14 1 -0.000318915 -0.003349936 -0.000907931 15 6 -0.005692684 -0.001451661 0.000994269 16 6 -0.000985209 -0.004417627 0.000143515 17 8 0.005292495 0.012709261 0.002883097 18 8 -0.000519265 0.001574179 0.001820958 19 8 -0.003810695 -0.005006481 -0.000509936 20 1 0.000127358 0.000336002 -0.000178703 21 1 0.000166668 0.000317907 0.000591985 22 1 0.000246106 0.000056916 -0.002374545 23 1 0.000215983 -0.001821445 0.003148551 ------------------------------------------------------------------- Cartesian Forces: Max 0.012709261 RMS 0.003147515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009483581 RMS 0.001739429 Search for a saddle point. Step number 33 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 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 --- -0.08293 -0.00116 0.00360 0.00871 0.01074 Eigenvalues --- 0.01348 0.01534 0.01867 0.02288 0.02446 Eigenvalues --- 0.02599 0.03323 0.03430 0.03495 0.03535 Eigenvalues --- 0.03778 0.03846 0.03954 0.04263 0.04582 Eigenvalues --- 0.04780 0.04998 0.05413 0.05789 0.06524 Eigenvalues --- 0.06913 0.07104 0.07691 0.08484 0.09104 Eigenvalues --- 0.09553 0.10050 0.10942 0.11869 0.12929 Eigenvalues --- 0.13800 0.14321 0.17849 0.18608 0.23222 Eigenvalues --- 0.26880 0.33341 0.36381 0.38848 0.39004 Eigenvalues --- 0.39453 0.40216 0.40367 0.40627 0.41653 Eigenvalues --- 0.41812 0.42429 0.43129 0.44584 0.45507 Eigenvalues --- 0.47907 0.56041 0.77527 0.87796 0.93196 Eigenvalues --- 0.94937 1.12932 1.25364 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 R12 1 0.58434 0.56691 0.19045 -0.13263 -0.12625 D29 D75 D76 D44 D67 1 0.12454 0.12356 0.12217 -0.11897 0.10438 RFO step: Lambda0=2.346578274D-04 Lambda=-4.32785712D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12933727 RMS(Int)= 0.00623476 Iteration 2 RMS(Cart)= 0.00892653 RMS(Int)= 0.00222430 Iteration 3 RMS(Cart)= 0.00003239 RMS(Int)= 0.00222423 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00222423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12977 -0.00036 0.00000 -0.00102 -0.00102 2.12875 R2 2.87703 -0.00104 0.00000 -0.00323 -0.00334 2.87368 R3 2.83093 -0.00508 0.00000 -0.01187 -0.01139 2.81954 R4 2.11842 -0.00011 0.00000 0.00142 0.00142 2.11984 R5 2.12632 0.00019 0.00000 0.00226 0.00226 2.12858 R6 2.81905 -0.00017 0.00000 0.00280 0.00226 2.82130 R7 2.12316 -0.00011 0.00000 -0.00050 -0.00050 2.12267 R8 2.08227 -0.00095 0.00000 -0.00007 -0.00007 2.08220 R9 2.64050 -0.00930 0.00000 -0.00199 -0.00135 2.63915 R10 4.16009 0.00297 0.00000 -0.03573 -0.03574 4.12435 R11 2.08380 -0.00048 0.00000 0.00072 0.00072 2.08452 R12 2.63904 -0.00595 0.00000 0.00254 0.00347 2.64251 R13 4.03843 0.00228 0.00000 0.01594 0.01496 4.05339 R14 2.64638 0.00081 0.00000 -0.00640 -0.00474 2.64164 R15 2.08322 -0.00095 0.00000 -0.00422 -0.00422 2.07901 R16 2.08060 -0.00049 0.00000 -0.00211 -0.00211 2.07849 R17 2.65975 0.00021 0.00000 0.00537 0.00353 2.66328 R18 2.79248 0.00474 0.00000 0.00786 0.00831 2.80078 R19 2.05950 0.00062 0.00000 0.00302 0.00302 2.06252 R20 2.81600 0.00456 0.00000 -0.01251 -0.01316 2.80284 R21 2.06869 0.00015 0.00000 0.00058 0.00058 2.06928 R22 2.67783 -0.00541 0.00000 0.00130 0.00126 2.67908 R23 2.30267 0.00210 0.00000 0.00226 0.00226 2.30493 R24 2.64633 0.00948 0.00000 0.00398 0.00459 2.65093 R25 2.30531 0.00592 0.00000 0.00141 0.00141 2.30672 A1 1.90306 -0.00023 0.00000 0.00067 0.00251 1.90557 A2 1.87031 -0.00013 0.00000 -0.00454 -0.00384 1.86647 A3 1.85562 0.00022 0.00000 0.00811 0.00776 1.86338 A4 1.96877 0.00043 0.00000 0.00709 0.00496 1.97373 A5 1.92738 -0.00009 0.00000 -0.00270 -0.00322 1.92415 A6 1.93406 -0.00021 0.00000 -0.00841 -0.00778 1.92628 A7 1.90392 -0.00025 0.00000 -0.00181 0.00038 1.90430 A8 1.99046 -0.00125 0.00000 0.00030 -0.00224 1.98822 A9 1.91392 0.00095 0.00000 0.00422 0.00355 1.91747 A10 1.87685 0.00077 0.00000 -0.00088 -0.00029 1.87656 A11 1.86299 -0.00030 0.00000 -0.00521 -0.00559 1.85740 A12 1.91112 0.00013 0.00000 0.00283 0.00379 1.91491 A13 2.03148 0.00052 0.00000 -0.00553 -0.00532 2.02615 A14 2.06114 0.00063 0.00000 0.01531 0.01548 2.07661 A15 1.60675 0.00141 0.00000 0.03955 0.03761 1.64435 A16 2.12375 -0.00130 0.00000 -0.00823 -0.00824 2.11551 A17 1.70437 -0.00033 0.00000 -0.03048 -0.02726 1.67711 A18 1.73854 -0.00051 0.00000 -0.01024 -0.01313 1.72542 A19 2.01107 0.00016 0.00000 0.01438 0.01409 2.02516 A20 2.10102 -0.00014 0.00000 -0.00502 -0.00494 2.09608 A21 1.67985 0.00065 0.00000 -0.01717 -0.01956 1.66029 A22 2.10909 -0.00014 0.00000 -0.00840 -0.00777 2.10132 A23 1.72683 -0.00054 0.00000 -0.03348 -0.02959 1.69725 A24 1.63681 0.00019 0.00000 0.04561 0.04333 1.68014 A25 2.06883 -0.00080 0.00000 -0.00523 -0.00644 2.06239 A26 2.12146 -0.00205 0.00000 -0.00790 -0.00738 2.11408 A27 2.07321 0.00299 0.00000 0.01728 0.01750 2.09071 A28 2.06175 0.00131 0.00000 -0.00021 -0.00181 2.05993 A29 2.13749 -0.00400 0.00000 -0.00969 -0.00911 2.12838 A30 2.06706 0.00281 0.00000 0.01523 0.01560 2.08266 A31 1.86422 -0.00075 0.00000 0.01474 0.00451 1.86873 A32 1.60989 0.00119 0.00000 0.09149 0.09686 1.70675 A33 1.56555 0.00013 0.00000 -0.03889 -0.03514 1.53041 A34 1.87753 -0.00017 0.00000 -0.01020 -0.01159 1.86594 A35 2.20154 0.00043 0.00000 0.00535 0.00590 2.20744 A36 2.14594 -0.00047 0.00000 -0.01630 -0.01685 2.12909 A37 1.84797 -0.00071 0.00000 0.04121 0.03140 1.87936 A38 1.87146 -0.00074 0.00000 -0.09311 -0.08918 1.78229 A39 1.53401 0.00046 0.00000 -0.00248 0.00230 1.53631 A40 1.85636 0.00072 0.00000 0.01050 0.01244 1.86880 A41 2.19845 0.00028 0.00000 -0.00433 -0.00424 2.19421 A42 2.07809 -0.00051 0.00000 0.02109 0.01861 2.09670 A43 1.90079 0.00116 0.00000 0.00059 -0.00075 1.90004 A44 2.35132 0.00060 0.00000 0.00204 0.00271 2.35404 A45 2.03107 -0.00176 0.00000 -0.00265 -0.00203 2.02904 A46 1.90580 -0.00245 0.00000 0.00400 0.00415 1.90995 A47 2.35796 -0.00082 0.00000 -0.00580 -0.00595 2.35201 A48 2.01917 0.00327 0.00000 0.00219 0.00205 2.02122 A49 1.88063 0.00075 0.00000 -0.00219 -0.00216 1.87848 D1 -0.23665 0.00001 0.00000 0.11949 0.11946 -0.11719 D2 1.86179 -0.00001 0.00000 0.11726 0.11788 1.97967 D3 -2.27119 -0.00002 0.00000 0.12441 0.12397 -2.14723 D4 -2.31227 0.00007 0.00000 0.12029 0.11946 -2.19281 D5 -0.21382 0.00004 0.00000 0.11806 0.11788 -0.09594 D6 1.93638 0.00003 0.00000 0.12521 0.12396 2.06034 D7 1.79614 0.00009 0.00000 0.12815 0.12849 1.92463 D8 -2.38860 0.00007 0.00000 0.12592 0.12691 -2.26169 D9 -0.23840 0.00006 0.00000 0.13307 0.13299 -0.10541 D10 1.39399 -0.00059 0.00000 -0.07046 -0.07034 1.32365 D11 -1.37007 0.00010 0.00000 -0.07270 -0.07360 -1.44367 D12 3.13219 -0.00019 0.00000 -0.08519 -0.08256 3.04963 D13 -2.79464 -0.00071 0.00000 -0.06839 -0.06681 -2.86145 D14 0.72448 -0.00002 0.00000 -0.07064 -0.07007 0.65442 D15 -1.05644 -0.00030 0.00000 -0.08313 -0.07903 -1.13547 D16 -0.62352 -0.00067 0.00000 -0.07312 -0.07334 -0.69686 D17 2.89561 0.00002 0.00000 -0.07537 -0.07660 2.81900 D18 1.11468 -0.00026 0.00000 -0.08786 -0.08557 1.02912 D19 3.10793 0.00057 0.00000 -0.09541 -0.09729 3.01064 D20 -0.40156 0.00023 0.00000 -0.09430 -0.09482 -0.49638 D21 1.31081 0.00081 0.00000 -0.05211 -0.05679 1.25403 D22 -1.06171 0.00000 0.00000 -0.09814 -0.09844 -1.16015 D23 1.71199 -0.00034 0.00000 -0.09703 -0.09597 1.61602 D24 -2.85882 0.00024 0.00000 -0.05484 -0.05794 -2.91676 D25 0.95620 0.00013 0.00000 -0.10331 -0.10324 0.85296 D26 -2.55329 -0.00022 0.00000 -0.10220 -0.10077 -2.65406 D27 -0.84091 0.00037 0.00000 -0.06001 -0.06274 -0.90365 D28 -0.61726 -0.00012 0.00000 -0.01593 -0.01639 -0.63365 D29 2.72405 -0.00117 0.00000 -0.04885 -0.04759 2.67647 D30 2.92282 0.00017 0.00000 -0.01930 -0.02085 2.90197 D31 -0.01906 -0.00088 0.00000 -0.05221 -0.05205 -0.07111 D32 1.08564 0.00137 0.00000 0.02787 0.02372 1.10936 D33 -1.85623 0.00032 0.00000 -0.00505 -0.00748 -1.86372 D34 1.39143 -0.00039 0.00000 -0.17966 -0.17980 1.21163 D35 -2.98731 -0.00028 0.00000 -0.15777 -0.15681 3.13906 D36 -0.84111 -0.00073 0.00000 -0.17401 -0.17411 -1.01522 D37 -2.85007 0.00034 0.00000 -0.18190 -0.18242 -3.03249 D38 -0.94563 0.00044 0.00000 -0.16001 -0.15943 -1.10506 D39 1.20057 0.00000 0.00000 -0.17626 -0.17672 1.02385 D40 -0.68462 -0.00127 0.00000 -0.20238 -0.20183 -0.88645 D41 1.21982 -0.00116 0.00000 -0.18049 -0.17884 1.04098 D42 -2.91717 -0.00161 0.00000 -0.19674 -0.19613 -3.11330 D43 0.56028 -0.00024 0.00000 0.00791 0.00821 0.56849 D44 -2.79578 0.00088 0.00000 0.03235 0.03097 -2.76481 D45 -2.96996 -0.00055 0.00000 0.01392 0.01542 -2.95454 D46 -0.04284 0.00057 0.00000 0.03836 0.03818 -0.00466 D47 -1.17646 -0.00109 0.00000 0.00123 0.00581 -1.17065 D48 1.75066 0.00003 0.00000 0.02568 0.02857 1.77923 D49 -0.80943 -0.00090 0.00000 -0.19089 -0.19117 -1.00061 D50 -2.78613 -0.00106 0.00000 -0.18054 -0.17900 -2.96512 D51 1.40548 -0.00057 0.00000 -0.18936 -0.18914 1.21634 D52 -2.84838 -0.00111 0.00000 -0.19498 -0.19608 -3.04446 D53 1.45812 -0.00127 0.00000 -0.18463 -0.18391 1.27421 D54 -0.63347 -0.00078 0.00000 -0.19345 -0.19405 -0.82752 D55 1.30481 -0.00091 0.00000 -0.19079 -0.19204 1.11277 D56 -0.67188 -0.00108 0.00000 -0.18044 -0.17987 -0.85174 D57 -2.76346 -0.00059 0.00000 -0.18926 -0.19001 -2.95347 D58 -0.03706 -0.00019 0.00000 0.04474 0.04473 0.00767 D59 2.91302 0.00003 0.00000 0.07348 0.07226 2.98529 D60 -2.97020 -0.00067 0.00000 0.02404 0.02534 -2.94486 D61 -0.02012 -0.00045 0.00000 0.05277 0.05288 0.03276 D62 -0.34845 0.00163 0.00000 0.22116 0.22278 -0.12567 D63 1.63870 0.00079 0.00000 0.13884 0.14102 1.77972 D64 -2.07909 0.00147 0.00000 0.19396 0.19692 -1.88217 D65 -2.05822 0.00064 0.00000 0.11823 0.11779 -1.94043 D66 -0.07107 -0.00019 0.00000 0.03591 0.03603 -0.03504 D67 2.49432 0.00049 0.00000 0.09103 0.09193 2.58626 D68 1.43787 0.00139 0.00000 0.18417 0.18266 1.62053 D69 -2.85817 0.00055 0.00000 0.10185 0.10091 -2.75726 D70 -0.29278 0.00124 0.00000 0.15697 0.15681 -0.13596 D71 -1.80863 0.00005 0.00000 -0.07431 -0.06732 -1.87594 D72 1.35920 -0.00008 0.00000 -0.09460 -0.08880 1.27040 D73 0.08369 -0.00036 0.00000 -0.02846 -0.02992 0.05377 D74 -3.03166 -0.00048 0.00000 -0.04875 -0.05141 -3.08307 D75 2.88466 -0.00085 0.00000 -0.08647 -0.08562 2.79904 D76 -0.23069 -0.00098 0.00000 -0.10677 -0.10711 -0.33781 D77 2.00770 -0.00027 0.00000 -0.02223 -0.02955 1.97815 D78 -1.13145 -0.00073 0.00000 -0.01259 -0.01839 -1.14985 D79 0.03670 0.00053 0.00000 -0.03214 -0.03094 0.00576 D80 -3.10245 0.00008 0.00000 -0.02250 -0.01978 -3.12223 D81 -2.57605 -0.00036 0.00000 -0.07303 -0.07425 -2.65030 D82 0.56799 -0.00082 0.00000 -0.06339 -0.06309 0.50490 D83 0.01514 -0.00064 0.00000 0.01501 0.01265 0.02779 D84 -3.12839 -0.00027 0.00000 0.00737 0.00384 -3.12455 D85 -0.05964 0.00061 0.00000 0.00724 0.00972 -0.04991 D86 3.06140 0.00066 0.00000 0.02299 0.02653 3.08793 Item Value Threshold Converged? Maximum Force 0.009484 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.620762 0.001800 NO RMS Displacement 0.129878 0.001200 NO Predicted change in Energy=-4.325942D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.549179 1.155740 1.491692 2 1 0 -3.837570 1.057267 0.407207 3 6 0 -2.611090 2.341612 1.653527 4 1 0 -2.345617 2.743407 0.635268 5 6 0 -4.815686 1.301601 2.266842 6 1 0 -5.403246 0.380979 2.412795 7 6 0 -3.190148 3.467928 2.444134 8 1 0 -2.498658 4.290588 2.692846 9 6 0 -4.572680 3.677260 2.457483 10 6 0 -5.409884 2.561930 2.361319 11 6 0 -3.821552 1.252248 4.209164 12 6 0 -3.089264 2.450366 4.329670 13 1 0 -4.996870 4.658199 2.718591 14 1 0 -6.491543 2.685121 2.518156 15 6 0 -3.870309 3.351273 5.211836 16 6 0 -5.028821 1.397791 5.056497 17 8 0 -5.054204 2.684065 5.615721 18 8 0 -3.721948 4.487509 5.629768 19 8 0 -5.959273 0.668110 5.359562 20 1 0 -1.647815 2.004942 2.123085 21 1 0 -3.025439 0.205007 1.774829 22 1 0 -1.999286 2.541397 4.277534 23 1 0 -3.424485 0.274228 3.931571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126488 0.000000 3 C 1.520689 2.169588 0.000000 4 H 2.168573 2.262964 1.126396 0.000000 5 C 1.492037 2.115338 2.513568 3.292731 0.000000 6 H 2.210487 2.632697 3.495241 4.253206 1.101850 7 C 2.526314 3.221726 1.492969 2.123714 2.714181 8 H 3.517618 4.179857 2.211636 2.578919 3.805804 9 C 2.887623 3.407107 2.505621 3.025286 2.395652 10 C 2.489145 2.924848 2.895299 3.521635 1.396576 11 C 2.732793 3.806988 3.030382 4.144234 2.182510 12 C 3.153046 4.229233 2.720702 3.779880 2.924971 13 H 3.983505 4.433192 3.491832 3.877603 3.391704 14 H 3.471331 3.761593 3.990426 4.553830 2.187643 15 C 4.331623 5.324284 3.907251 4.862012 3.710509 16 C 3.867268 4.811542 4.279769 5.343924 2.799437 17 O 4.648494 5.590644 4.667448 5.669646 3.630852 18 O 5.315469 6.249406 4.652889 5.466371 4.759784 19 O 4.583313 5.401748 5.267412 6.299549 3.357680 20 H 2.176003 2.938938 1.123268 1.801627 3.248194 21 H 1.121769 1.804521 2.179789 2.864303 2.156289 22 H 3.476080 4.534464 2.701783 3.664268 3.675879 23 H 2.597234 3.633859 3.182007 4.257513 2.400470 6 7 8 9 10 6 H 0.000000 7 C 3.798426 0.000000 8 H 4.878536 1.103080 0.000000 9 C 3.399604 1.398354 2.175577 0.000000 10 C 2.181569 2.398941 3.401971 1.397898 0.000000 11 C 2.547118 2.902282 3.644281 3.084358 2.766333 12 C 3.648464 2.144961 2.532672 2.685308 3.045018 13 H 4.307350 2.180898 2.525246 1.100162 2.166234 14 H 2.550404 3.393741 4.307108 2.161031 1.099891 15 C 4.359722 2.852438 3.018121 2.861128 3.334487 16 C 2.857142 3.806655 4.511856 3.486964 2.960475 17 O 3.960401 3.761398 4.201778 3.345560 3.276059 18 O 5.480809 3.386830 3.187590 3.382846 4.152077 19 O 3.012481 4.899669 5.675349 4.404507 3.588571 20 H 4.101762 2.149929 2.504544 3.385750 3.810532 21 H 2.468184 3.334930 4.220454 3.862190 3.403621 22 H 4.442027 2.374440 2.412525 3.350392 3.912094 23 H 2.496712 3.530878 4.303806 3.882256 3.411903 11 12 13 14 15 11 C 0.000000 12 C 1.409345 0.000000 13 H 3.899190 3.333027 0.000000 14 H 3.470084 3.861631 2.483396 0.000000 15 C 2.326722 1.483199 3.032073 3.817138 0.000000 16 C 1.482111 2.323375 4.012117 3.199992 2.276482 17 O 2.355406 2.359986 3.506259 3.414799 1.417709 18 O 3.534820 2.498098 3.182690 4.538875 1.219717 19 O 2.496895 3.531864 4.880754 3.524944 3.403668 20 H 3.105383 2.673050 4.313997 4.907181 4.036393 21 H 2.767038 3.401901 4.960660 4.326358 4.735590 22 H 2.233211 1.095014 3.987062 4.826639 2.242665 23 H 1.091441 2.237506 4.812787 4.149336 3.362446 16 17 18 19 20 16 C 0.000000 17 O 1.402811 0.000000 18 O 3.403368 2.242212 0.000000 19 O 1.220666 2.224600 4.434686 0.000000 20 H 4.517160 4.925770 4.770953 5.554329 0.000000 21 H 4.025620 5.001407 5.803922 4.655336 2.293229 22 H 3.330570 3.338207 2.929753 4.512370 2.247880 23 H 2.258704 3.361497 4.552372 2.935890 3.069617 21 22 23 21 H 0.000000 22 H 3.574247 0.000000 23 H 2.194440 2.700174 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377188 -0.881116 -0.410745 2 1 0 -3.319545 -1.196463 0.119813 3 6 0 -2.402894 0.624568 -0.622284 4 1 0 -3.407887 1.024057 -0.307379 5 6 0 -1.231800 -1.334139 0.431295 6 1 0 -0.999881 -2.410703 0.395258 7 6 0 -1.362662 1.362635 0.153688 8 1 0 -1.264558 2.438419 -0.069587 9 6 0 -0.893406 0.845817 1.365336 10 6 0 -0.830550 -0.543147 1.510069 11 6 0 0.283028 -0.722322 -1.015884 12 6 0 0.284421 0.686769 -1.042631 13 1 0 -0.416141 1.495510 2.113983 14 1 0 -0.329263 -0.970892 2.390698 15 6 0 1.452451 1.136288 -0.246692 16 6 0 1.477831 -1.140052 -0.244780 17 8 0 2.140925 -0.003169 0.240690 18 8 0 1.912559 2.220791 0.069322 19 8 0 1.985051 -2.213206 0.039988 20 1 0 -2.296777 0.858202 -1.715849 21 1 0 -2.369189 -1.411874 -1.398974 22 1 0 -0.099471 1.311097 -1.856203 23 1 0 -0.200954 -1.384490 -1.735979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2551559 0.8593557 0.6534611 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 468.7777638375 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999194 -0.039356 0.002546 0.007492 Ang= -4.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503914314192E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002325032 0.000833486 0.000972039 2 1 0.000604336 -0.000421896 -0.000073142 3 6 0.001584289 0.002606105 -0.000243234 4 1 -0.000176042 -0.000186918 0.000209337 5 6 -0.000572888 0.002363823 -0.000596070 6 1 -0.001744784 0.001202124 -0.000960988 7 6 -0.004831310 -0.000604427 0.000551658 8 1 -0.001163514 0.000207080 -0.000896482 9 6 0.005170499 -0.002725955 -0.000112242 10 6 0.002685407 -0.002672513 0.001136367 11 6 0.001127056 0.002817504 -0.004026122 12 6 0.005833637 -0.004465343 -0.002058306 13 1 0.000907674 0.000884797 -0.001078971 14 1 -0.000358569 -0.002236304 0.000765064 15 6 -0.007574829 0.001118355 0.002729243 16 6 -0.004114760 -0.003360352 -0.000596473 17 8 0.007034398 0.007666526 0.001362621 18 8 -0.000284689 0.000097825 0.001288784 19 8 -0.001986131 -0.002664506 -0.000132005 20 1 -0.000088492 0.000153050 -0.000178569 21 1 0.000209965 0.000176100 -0.000218832 22 1 -0.000413785 -0.000108328 -0.000317224 23 1 0.000477564 -0.000680231 0.002473547 ------------------------------------------------------------------- Cartesian Forces: Max 0.007666526 RMS 0.002472334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005766063 RMS 0.001223753 Search for a saddle point. Step number 34 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 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 --- -0.08355 0.00154 0.00411 0.00656 0.01119 Eigenvalues --- 0.01257 0.01478 0.01861 0.02270 0.02450 Eigenvalues --- 0.02571 0.03338 0.03439 0.03494 0.03543 Eigenvalues --- 0.03788 0.03839 0.03964 0.04249 0.04600 Eigenvalues --- 0.04838 0.05018 0.05377 0.05737 0.06560 Eigenvalues --- 0.07025 0.07127 0.07714 0.08511 0.09117 Eigenvalues --- 0.09568 0.10055 0.10962 0.12103 0.12953 Eigenvalues --- 0.13885 0.14454 0.18054 0.18587 0.23598 Eigenvalues --- 0.26908 0.33596 0.36594 0.38863 0.39172 Eigenvalues --- 0.39483 0.40216 0.40380 0.40629 0.41655 Eigenvalues --- 0.41842 0.42512 0.43120 0.44612 0.45666 Eigenvalues --- 0.48316 0.56399 0.77995 0.87837 0.93193 Eigenvalues --- 0.95220 1.12999 1.25448 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 D76 1 0.57680 0.56488 0.18905 -0.13413 0.13181 D75 R12 D29 D82 D67 1 0.12964 -0.12695 0.11939 -0.11690 0.10944 RFO step: Lambda0=1.419834866D-05 Lambda=-1.66627293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03619828 RMS(Int)= 0.00065473 Iteration 2 RMS(Cart)= 0.00082716 RMS(Int)= 0.00019085 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00019085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12875 -0.00005 0.00000 -0.00006 -0.00006 2.12869 R2 2.87368 0.00083 0.00000 0.00121 0.00140 2.87509 R3 2.81954 -0.00073 0.00000 0.00096 0.00103 2.82057 R4 2.11984 -0.00011 0.00000 0.00054 0.00054 2.12037 R5 2.12858 -0.00030 0.00000 -0.00028 -0.00028 2.12830 R6 2.82130 -0.00162 0.00000 -0.00373 -0.00364 2.81766 R7 2.12267 -0.00020 0.00000 -0.00058 -0.00058 2.12209 R8 2.08220 -0.00020 0.00000 0.00134 0.00134 2.08353 R9 2.63915 -0.00576 0.00000 -0.01036 -0.01044 2.62870 R10 4.12435 -0.00010 0.00000 -0.03683 -0.03688 4.08747 R11 2.08452 -0.00078 0.00000 -0.00067 -0.00067 2.08385 R12 2.64251 -0.00533 0.00000 -0.01516 -0.01521 2.62729 R13 4.05339 0.00055 0.00000 0.04991 0.04993 4.10331 R14 2.64164 0.00052 0.00000 -0.00015 -0.00029 2.64135 R15 2.07901 0.00018 0.00000 0.00102 0.00102 2.08003 R16 2.07849 0.00021 0.00000 0.00120 0.00120 2.07970 R17 2.66328 -0.00005 0.00000 -0.00090 -0.00093 2.66235 R18 2.80078 0.00373 0.00000 0.00765 0.00763 2.80841 R19 2.06252 0.00015 0.00000 0.00258 0.00258 2.06510 R20 2.80284 0.00577 0.00000 0.00524 0.00527 2.80811 R21 2.06928 -0.00041 0.00000 -0.00384 -0.00384 2.06544 R22 2.67908 -0.00513 0.00000 -0.02744 -0.02744 2.65164 R23 2.30493 0.00050 0.00000 0.00152 0.00152 2.30645 R24 2.65093 0.00575 0.00000 0.02847 0.02845 2.67938 R25 2.30672 0.00307 0.00000 -0.00133 -0.00133 2.30540 A1 1.90557 -0.00043 0.00000 0.00055 0.00059 1.90615 A2 1.86647 0.00028 0.00000 0.00322 0.00328 1.86975 A3 1.86338 -0.00018 0.00000 -0.00298 -0.00301 1.86038 A4 1.97373 0.00018 0.00000 0.00426 0.00405 1.97778 A5 1.92415 -0.00001 0.00000 -0.00347 -0.00340 1.92075 A6 1.92628 0.00013 0.00000 -0.00176 -0.00170 1.92458 A7 1.90430 -0.00008 0.00000 -0.00029 -0.00020 1.90410 A8 1.98822 -0.00097 0.00000 -0.00415 -0.00433 1.98389 A9 1.91747 0.00061 0.00000 0.00184 0.00186 1.91933 A10 1.87656 0.00041 0.00000 0.00077 0.00081 1.87737 A11 1.85740 -0.00016 0.00000 0.00078 0.00075 1.85815 A12 1.91491 0.00021 0.00000 0.00132 0.00139 1.91630 A13 2.02615 0.00078 0.00000 0.01381 0.01366 2.03982 A14 2.07661 -0.00017 0.00000 0.00332 0.00335 2.07996 A15 1.64435 0.00074 0.00000 0.00995 0.00962 1.65398 A16 2.11551 -0.00067 0.00000 -0.02348 -0.02349 2.09202 A17 1.67711 0.00038 0.00000 0.02173 0.02177 1.69889 A18 1.72542 -0.00086 0.00000 -0.01325 -0.01326 1.71215 A19 2.02516 -0.00024 0.00000 -0.00391 -0.00377 2.02139 A20 2.09608 0.00015 0.00000 0.00384 0.00391 2.09999 A21 1.66029 0.00100 0.00000 -0.01035 -0.01066 1.64963 A22 2.10132 -0.00010 0.00000 -0.00193 -0.00211 2.09921 A23 1.69725 0.00025 0.00000 0.01296 0.01319 1.71043 A24 1.68014 -0.00073 0.00000 0.00270 0.00270 1.68284 A25 2.06239 0.00083 0.00000 0.00160 0.00162 2.06401 A26 2.11408 -0.00157 0.00000 -0.01232 -0.01237 2.10171 A27 2.09071 0.00080 0.00000 0.00919 0.00914 2.09985 A28 2.05993 0.00026 0.00000 0.00255 0.00247 2.06240 A29 2.12838 -0.00240 0.00000 -0.02476 -0.02476 2.10362 A30 2.08266 0.00218 0.00000 0.01885 0.01867 2.10133 A31 1.86873 0.00003 0.00000 0.01696 0.01640 1.88513 A32 1.70675 -0.00028 0.00000 0.00822 0.00827 1.71502 A33 1.53041 0.00056 0.00000 0.01175 0.01212 1.54253 A34 1.86594 0.00051 0.00000 0.00513 0.00511 1.87105 A35 2.20744 -0.00011 0.00000 -0.00533 -0.00591 2.20153 A36 2.12909 -0.00060 0.00000 -0.01647 -0.01666 2.11243 A37 1.87936 -0.00058 0.00000 -0.01266 -0.01349 1.86588 A38 1.78229 0.00014 0.00000 -0.02318 -0.02292 1.75937 A39 1.53631 0.00047 0.00000 0.01351 0.01385 1.55017 A40 1.86880 -0.00047 0.00000 -0.00483 -0.00491 1.86389 A41 2.19421 0.00045 0.00000 0.00834 0.00825 2.20246 A42 2.09670 0.00001 0.00000 0.00732 0.00724 2.10395 A43 1.90004 0.00060 0.00000 0.01096 0.01084 1.91089 A44 2.35404 0.00072 0.00000 -0.00234 -0.00229 2.35175 A45 2.02904 -0.00131 0.00000 -0.00860 -0.00854 2.02050 A46 1.90995 -0.00209 0.00000 -0.01109 -0.01129 1.89866 A47 2.35201 -0.00039 0.00000 0.00146 0.00153 2.35354 A48 2.02122 0.00248 0.00000 0.00968 0.00974 2.03096 A49 1.87848 0.00149 0.00000 0.00161 0.00138 1.87985 D1 -0.11719 0.00037 0.00000 0.03226 0.03224 -0.08495 D2 1.97967 0.00021 0.00000 0.03030 0.03030 2.00997 D3 -2.14723 0.00026 0.00000 0.03045 0.03040 -2.11682 D4 -2.19281 0.00019 0.00000 0.02513 0.02513 -2.16768 D5 -0.09594 0.00003 0.00000 0.02318 0.02318 -0.07276 D6 2.06034 0.00008 0.00000 0.02332 0.02329 2.08363 D7 1.92463 -0.00010 0.00000 0.02697 0.02699 1.95162 D8 -2.26169 -0.00026 0.00000 0.02502 0.02505 -2.23665 D9 -0.10541 -0.00021 0.00000 0.02516 0.02515 -0.08026 D10 1.32365 -0.00058 0.00000 -0.05574 -0.05587 1.26778 D11 -1.44367 -0.00026 0.00000 -0.03308 -0.03311 -1.47678 D12 3.04963 0.00034 0.00000 -0.02419 -0.02401 3.02561 D13 -2.86145 -0.00082 0.00000 -0.05033 -0.05046 -2.91191 D14 0.65442 -0.00049 0.00000 -0.02768 -0.02770 0.62671 D15 -1.13547 0.00011 0.00000 -0.01878 -0.01861 -1.15408 D16 -0.69686 -0.00060 0.00000 -0.05310 -0.05325 -0.75012 D17 2.81900 -0.00028 0.00000 -0.03044 -0.03049 2.78851 D18 1.02912 0.00033 0.00000 -0.02155 -0.02140 1.00772 D19 3.01064 0.00082 0.00000 -0.00499 -0.00504 3.00560 D20 -0.49638 0.00028 0.00000 -0.01124 -0.01121 -0.50759 D21 1.25403 0.00007 0.00000 -0.01358 -0.01377 1.24026 D22 -1.16015 0.00040 0.00000 -0.00745 -0.00746 -1.16761 D23 1.61602 -0.00014 0.00000 -0.01370 -0.01363 1.60239 D24 -2.91676 -0.00035 0.00000 -0.01604 -0.01619 -2.93295 D25 0.85296 0.00055 0.00000 -0.00542 -0.00541 0.84756 D26 -2.65406 0.00001 0.00000 -0.01167 -0.01158 -2.66563 D27 -0.90365 -0.00020 0.00000 -0.01401 -0.01413 -0.91778 D28 -0.63365 0.00065 0.00000 0.01502 0.01502 -0.61862 D29 2.67647 0.00013 0.00000 0.03605 0.03601 2.71247 D30 2.90197 0.00066 0.00000 0.03027 0.03006 2.93203 D31 -0.07111 0.00015 0.00000 0.05130 0.05105 -0.02006 D32 1.10936 0.00096 0.00000 0.01972 0.01929 1.12865 D33 -1.86372 0.00045 0.00000 0.04075 0.04028 -1.82344 D34 1.21163 -0.00049 0.00000 -0.04937 -0.04979 1.16184 D35 3.13906 -0.00004 0.00000 -0.03631 -0.03657 3.10249 D36 -1.01522 -0.00058 0.00000 -0.05104 -0.05128 -1.06650 D37 -3.03249 0.00047 0.00000 -0.03082 -0.03096 -3.06345 D38 -1.10506 0.00092 0.00000 -0.01777 -0.01774 -1.12280 D39 1.02385 0.00038 0.00000 -0.03249 -0.03245 0.99140 D40 -0.88645 -0.00033 0.00000 -0.05267 -0.05297 -0.93942 D41 1.04098 0.00012 0.00000 -0.03961 -0.03975 1.00123 D42 -3.11330 -0.00042 0.00000 -0.05433 -0.05446 3.11543 D43 0.56849 0.00041 0.00000 -0.00083 -0.00080 0.56769 D44 -2.76481 0.00083 0.00000 -0.00883 -0.00898 -2.77380 D45 -2.95454 -0.00018 0.00000 -0.00769 -0.00752 -2.96206 D46 -0.00466 0.00024 0.00000 -0.01569 -0.01570 -0.02036 D47 -1.17065 -0.00037 0.00000 0.00888 0.00927 -1.16138 D48 1.77923 0.00006 0.00000 0.00088 0.00109 1.78032 D49 -1.00061 -0.00084 0.00000 -0.05531 -0.05494 -1.05555 D50 -2.96512 -0.00016 0.00000 -0.03526 -0.03531 -3.00043 D51 1.21634 -0.00029 0.00000 -0.04386 -0.04374 1.17259 D52 -3.04446 -0.00083 0.00000 -0.05151 -0.05118 -3.09564 D53 1.27421 -0.00016 0.00000 -0.03146 -0.03154 1.24267 D54 -0.82752 -0.00028 0.00000 -0.04006 -0.03998 -0.86749 D55 1.11277 -0.00062 0.00000 -0.05281 -0.05243 1.06034 D56 -0.85174 0.00005 0.00000 -0.03276 -0.03280 -0.88454 D57 -2.95347 -0.00008 0.00000 -0.04136 -0.04123 -2.99470 D58 0.00767 -0.00042 0.00000 0.00110 0.00109 0.00876 D59 2.98529 -0.00037 0.00000 -0.02366 -0.02418 2.96110 D60 -2.94486 -0.00057 0.00000 0.01142 0.01170 -2.93316 D61 0.03276 -0.00052 0.00000 -0.01334 -0.01358 0.01918 D62 -0.12567 0.00029 0.00000 0.05908 0.05906 -0.06661 D63 1.77972 -0.00001 0.00000 0.02507 0.02537 1.80508 D64 -1.88217 -0.00007 0.00000 0.04751 0.04781 -1.83436 D65 -1.94043 0.00039 0.00000 0.04128 0.04118 -1.89925 D66 -0.03504 0.00009 0.00000 0.00727 0.00748 -0.02756 D67 2.58626 0.00003 0.00000 0.02971 0.02993 2.61619 D68 1.62053 0.00100 0.00000 0.08588 0.08563 1.70616 D69 -2.75726 0.00070 0.00000 0.05187 0.05194 -2.70533 D70 -0.13596 0.00064 0.00000 0.07431 0.07438 -0.06158 D71 -1.87594 -0.00062 0.00000 -0.04948 -0.04901 -1.92495 D72 1.27040 0.00003 0.00000 -0.06303 -0.06278 1.20762 D73 0.05377 -0.00056 0.00000 -0.02679 -0.02674 0.02703 D74 -3.08307 0.00009 0.00000 -0.04034 -0.04051 -3.12359 D75 2.79904 -0.00101 0.00000 -0.06600 -0.06568 2.73336 D76 -0.33781 -0.00036 0.00000 -0.07955 -0.07945 -0.41726 D77 1.97815 -0.00045 0.00000 -0.01204 -0.01223 1.96592 D78 -1.14985 -0.00098 0.00000 -0.01328 -0.01356 -1.16340 D79 0.00576 0.00030 0.00000 0.01359 0.01375 0.01951 D80 -3.12223 -0.00023 0.00000 0.01235 0.01242 -3.10981 D81 -2.65030 0.00019 0.00000 -0.00800 -0.00782 -2.65812 D82 0.50490 -0.00034 0.00000 -0.00924 -0.00915 0.49575 D83 0.02779 -0.00060 0.00000 -0.03009 -0.03031 -0.00252 D84 -3.12455 -0.00017 0.00000 -0.02909 -0.02924 3.12939 D85 -0.04991 0.00071 0.00000 0.03520 0.03522 -0.01469 D86 3.08793 0.00019 0.00000 0.04588 0.04611 3.13404 Item Value Threshold Converged? Maximum Force 0.005766 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.147069 0.001800 NO RMS Displacement 0.036252 0.001200 NO Predicted change in Energy=-9.282443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.526292 1.159877 1.497395 2 1 0 -3.802358 1.033410 0.412639 3 6 0 -2.612279 2.367291 1.643978 4 1 0 -2.372055 2.773872 0.621518 5 6 0 -4.800952 1.287317 2.263429 6 1 0 -5.403227 0.371778 2.384626 7 6 0 -3.209733 3.477095 2.440593 8 1 0 -2.532556 4.313037 2.682748 9 6 0 -4.587506 3.661916 2.463518 10 6 0 -5.408139 2.534579 2.366766 11 6 0 -3.848275 1.250369 4.204970 12 6 0 -3.074926 2.421009 4.333052 13 1 0 -5.014378 4.637568 2.741787 14 1 0 -6.490211 2.616092 2.550171 15 6 0 -3.832746 3.341256 5.220189 16 6 0 -5.062621 1.431992 5.042236 17 8 0 -5.021461 2.720314 5.632892 18 8 0 -3.653438 4.474176 5.637335 19 8 0 -6.036321 0.745935 5.305951 20 1 0 -1.634744 2.055176 2.100106 21 1 0 -2.982273 0.226504 1.800482 22 1 0 -1.985938 2.485692 4.265708 23 1 0 -3.472137 0.252313 3.967008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126455 0.000000 3 C 1.521432 2.170650 0.000000 4 H 2.168964 2.262433 1.126250 0.000000 5 C 1.492584 2.118273 2.518006 3.287135 0.000000 6 H 2.220622 2.624741 3.509989 4.250483 1.102558 7 C 2.521771 3.230386 1.491043 2.122559 2.712654 8 H 3.512121 4.185898 2.207108 2.577491 3.804791 9 C 2.884401 3.425143 2.499844 3.014931 2.392554 10 C 2.487360 2.941199 2.892618 3.510122 1.391049 11 C 2.728154 3.798809 3.055140 4.164302 2.162994 12 C 3.136102 4.221875 2.729112 3.793946 2.923656 13 H 3.982116 4.459134 3.482732 3.866623 3.390952 14 H 3.466081 3.781333 3.990168 4.550143 2.168285 15 C 4.325682 5.332880 3.902235 4.858324 3.728072 16 C 3.873015 4.814592 4.292682 5.346263 2.794847 17 O 4.666136 5.619866 4.673352 5.668870 3.668158 18 O 5.304701 6.257675 4.633560 5.448981 4.780806 19 O 4.580032 5.386811 5.269052 6.283573 3.328089 20 H 2.177792 2.930887 1.122962 1.801770 3.262079 21 H 1.122053 1.802705 2.178155 2.872526 2.155745 22 H 3.434244 4.500515 2.698109 3.675901 3.656437 23 H 2.631652 3.654134 3.257140 4.331367 2.395656 6 7 8 9 10 6 H 0.000000 7 C 3.802307 0.000000 8 H 4.884993 1.102727 0.000000 9 C 3.390669 1.390303 2.166758 0.000000 10 C 2.162881 2.393068 3.395841 1.397744 0.000000 11 C 2.550187 2.911884 3.664453 3.065073 2.731550 12 C 3.662881 2.171380 2.568549 2.706087 3.053369 13 H 4.298340 2.166602 2.503647 1.100704 2.172153 14 H 2.499177 3.393357 4.308159 2.172911 1.100528 15 C 4.395979 2.851798 3.012218 2.876060 3.357769 16 C 2.881486 3.792649 4.502092 3.442104 2.914313 17 O 4.026487 3.747779 4.175496 3.334646 3.294176 18 O 5.520104 3.377900 3.164163 3.406665 4.187796 19 O 3.012465 4.864064 5.646396 4.322203 3.497523 20 H 4.137178 2.149040 2.498695 3.381196 3.813062 21 H 2.494663 3.320816 4.204806 3.849473 3.395985 22 H 4.436774 2.410726 2.478658 3.376321 3.914055 23 H 2.499463 3.577432 4.361378 3.889720 3.393762 11 12 13 14 15 11 C 0.000000 12 C 1.408854 0.000000 13 H 3.869601 3.347645 0.000000 14 H 3.403437 3.857576 2.510212 0.000000 15 C 2.324375 1.485987 3.036306 3.836271 0.000000 16 C 1.486148 2.330671 3.945897 3.106524 2.278058 17 O 2.361368 2.359695 3.469063 3.416322 1.403188 18 O 3.533067 2.500265 3.203600 4.585885 1.220520 19 O 2.500832 3.538681 4.771174 3.361224 3.405700 20 H 3.158779 2.682165 4.301445 4.908436 4.027422 21 H 2.753148 3.352365 4.947019 4.310196 4.703125 22 H 2.235623 1.092985 4.015514 4.821675 2.248049 23 H 1.092805 2.234952 4.807300 4.087010 3.352920 16 17 18 19 20 16 C 0.000000 17 O 1.417865 0.000000 18 O 3.405117 2.224307 0.000000 19 O 1.219964 2.243881 4.437086 0.000000 20 H 4.560134 4.938910 4.736948 5.600485 0.000000 21 H 4.036090 5.006470 5.763213 4.678176 2.291212 22 H 3.343540 3.337460 2.935301 4.529290 2.235735 23 H 2.253308 3.356576 4.543897 2.934531 3.179882 21 22 23 21 H 0.000000 22 H 3.489119 0.000000 23 H 2.221366 2.699258 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.389914 -0.822399 -0.452675 2 1 0 -3.341192 -1.162462 0.045652 3 6 0 -2.400789 0.694450 -0.570175 4 1 0 -3.394363 1.084726 -0.211102 5 6 0 -1.254918 -1.343558 0.364628 6 1 0 -1.055859 -2.426507 0.307784 7 6 0 -1.337541 1.364596 0.232083 8 1 0 -1.226236 2.449751 0.070660 9 6 0 -0.864816 0.777610 1.400381 10 6 0 -0.827060 -0.617811 1.471537 11 6 0 0.274804 -0.708064 -1.026286 12 6 0 0.286253 0.700584 -1.047477 13 1 0 -0.358914 1.386752 2.164946 14 1 0 -0.306959 -1.119190 2.301763 15 6 0 1.463570 1.132389 -0.250215 16 6 0 1.464272 -1.145669 -0.250202 17 8 0 2.153975 0.002663 0.214539 18 8 0 1.928927 2.211437 0.079586 19 8 0 1.939650 -2.225592 0.059790 20 1 0 -2.311024 0.996266 -1.648087 21 1 0 -2.379253 -1.287291 -1.473834 22 1 0 -0.110030 1.337329 -1.842543 23 1 0 -0.179763 -1.360210 -1.776150 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2564541 0.8621391 0.6541438 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 468.9412972478 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 -0.013036 -0.001536 0.005240 Ang= -1.62 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) = -0.510823094208E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001718234 -0.001047844 0.000943440 2 1 0.000353627 -0.000122865 0.000097406 3 6 0.000719476 0.000937766 -0.000177144 4 1 -0.000063144 -0.000115796 0.000139131 5 6 0.000715228 -0.001281731 -0.003872850 6 1 0.000571387 -0.000196514 -0.000639914 7 6 0.002263405 -0.000003632 -0.001198346 8 1 -0.000553069 0.000031198 0.000398049 9 6 0.000162718 0.000755714 0.001722783 10 6 -0.001495226 -0.000031862 0.002623017 11 6 0.002433217 0.000879666 0.000713495 12 6 -0.000218315 -0.004195823 -0.000645260 13 1 -0.000567412 0.000435200 -0.001345924 14 1 -0.000240847 0.000519254 -0.000161697 15 6 0.000330386 0.004186401 0.000386123 16 6 -0.001333637 0.005157041 0.001080376 17 8 -0.003384390 -0.009089592 -0.001576908 18 8 0.001937763 0.002249851 0.001129686 19 8 0.000261379 0.000628042 0.000929262 20 1 -0.000019196 -0.000034843 -0.000290048 21 1 0.000023062 0.000081987 -0.000063248 22 1 -0.000246407 0.000404252 -0.001109358 23 1 0.000068229 -0.000145871 0.000917929 ------------------------------------------------------------------- Cartesian Forces: Max 0.009089592 RMS 0.001825206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005437146 RMS 0.000818264 Search for a saddle point. Step number 35 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 30 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 --- -0.08025 -0.00130 0.00432 0.00650 0.00957 Eigenvalues --- 0.01294 0.01506 0.01815 0.02229 0.02450 Eigenvalues --- 0.02532 0.03385 0.03455 0.03471 0.03538 Eigenvalues --- 0.03778 0.03841 0.03966 0.04251 0.04612 Eigenvalues --- 0.04823 0.05004 0.05355 0.05748 0.06622 Eigenvalues --- 0.07031 0.07127 0.07672 0.08462 0.09106 Eigenvalues --- 0.09595 0.10072 0.10970 0.12115 0.13249 Eigenvalues --- 0.13866 0.14478 0.18087 0.18574 0.24635 Eigenvalues --- 0.26947 0.33615 0.36616 0.38875 0.39153 Eigenvalues --- 0.39486 0.40217 0.40388 0.40630 0.41658 Eigenvalues --- 0.41845 0.42512 0.43223 0.44621 0.45688 Eigenvalues --- 0.48312 0.56581 0.78072 0.87986 0.93228 Eigenvalues --- 0.95284 1.13118 1.25224 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 R12 1 -0.58099 -0.56967 -0.18906 0.13578 0.13147 D75 D76 D44 D67 D29 1 -0.12052 -0.11404 0.10894 -0.10659 -0.10653 RFO step: Lambda0=2.773151589D-05 Lambda=-2.12498314D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08221385 RMS(Int)= 0.00298372 Iteration 2 RMS(Cart)= 0.00396182 RMS(Int)= 0.00078239 Iteration 3 RMS(Cart)= 0.00000681 RMS(Int)= 0.00078237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12869 -0.00017 0.00000 -0.00065 -0.00065 2.12804 R2 2.87509 0.00112 0.00000 0.00358 0.00364 2.87873 R3 2.82057 -0.00099 0.00000 -0.01726 -0.01725 2.80333 R4 2.12037 -0.00007 0.00000 0.00220 0.00220 2.12257 R5 2.12830 -0.00018 0.00000 -0.00036 -0.00036 2.12794 R6 2.81766 0.00019 0.00000 -0.00639 -0.00635 2.81132 R7 2.12209 -0.00012 0.00000 -0.00115 -0.00115 2.12094 R8 2.08353 -0.00022 0.00000 0.00046 0.00046 2.08400 R9 2.62870 0.00169 0.00000 0.00697 0.00709 2.63579 R10 4.08747 0.00167 0.00000 -0.02904 -0.02935 4.05812 R11 2.08385 -0.00023 0.00000 -0.00216 -0.00216 2.08169 R12 2.62729 0.00111 0.00000 0.00740 0.00793 2.63523 R13 4.10331 0.00032 0.00000 0.00054 0.00040 4.10371 R14 2.64135 0.00090 0.00000 -0.00418 -0.00349 2.63786 R15 2.08003 0.00027 0.00000 0.00104 0.00104 2.08107 R16 2.07970 0.00025 0.00000 0.00175 0.00175 2.08145 R17 2.66235 -0.00108 0.00000 -0.00423 -0.00527 2.65708 R18 2.80841 0.00139 0.00000 0.01188 0.01175 2.82016 R19 2.06510 -0.00004 0.00000 0.00093 0.00093 2.06603 R20 2.80811 0.00296 0.00000 0.00222 0.00219 2.81030 R21 2.06544 -0.00015 0.00000 -0.00217 -0.00217 2.06327 R22 2.65164 0.00435 0.00000 0.05233 0.05258 2.70422 R23 2.30645 0.00276 0.00000 -0.00039 -0.00039 2.30606 R24 2.67938 -0.00544 0.00000 -0.06307 -0.06289 2.61649 R25 2.30540 -0.00036 0.00000 0.00339 0.00339 2.30878 A1 1.90615 -0.00015 0.00000 0.00080 0.00177 1.90792 A2 1.86975 0.00009 0.00000 0.01160 0.01239 1.88214 A3 1.86038 -0.00005 0.00000 -0.00804 -0.00847 1.85190 A4 1.97778 0.00017 0.00000 0.00731 0.00437 1.98215 A5 1.92075 -0.00010 0.00000 -0.00847 -0.00782 1.91293 A6 1.92458 0.00003 0.00000 -0.00355 -0.00259 1.92198 A7 1.90410 -0.00001 0.00000 0.00254 0.00349 1.90759 A8 1.98389 -0.00002 0.00000 -0.00118 -0.00412 1.97977 A9 1.91933 -0.00008 0.00000 -0.00186 -0.00108 1.91825 A10 1.87737 0.00008 0.00000 -0.00497 -0.00409 1.87328 A11 1.85815 -0.00006 0.00000 0.00180 0.00136 1.85951 A12 1.91630 0.00008 0.00000 0.00381 0.00473 1.92103 A13 2.03982 -0.00047 0.00000 -0.00843 -0.00796 2.03185 A14 2.07996 0.00048 0.00000 0.02435 0.02350 2.10346 A15 1.65398 0.00007 0.00000 0.00156 0.00101 1.65499 A16 2.09202 0.00010 0.00000 -0.01639 -0.01584 2.07618 A17 1.69889 0.00037 0.00000 0.02893 0.02964 1.72853 A18 1.71215 -0.00069 0.00000 -0.02820 -0.02842 1.68373 A19 2.02139 0.00022 0.00000 0.01320 0.01379 2.03518 A20 2.09999 0.00017 0.00000 -0.00895 -0.00970 2.09029 A21 1.64963 0.00005 0.00000 0.00756 0.00685 1.65648 A22 2.09921 -0.00032 0.00000 -0.00822 -0.00804 2.09117 A23 1.71043 0.00016 0.00000 -0.00158 -0.00091 1.70953 A24 1.68284 -0.00035 0.00000 0.00473 0.00452 1.68736 A25 2.06401 -0.00012 0.00000 -0.00323 -0.00380 2.06021 A26 2.10171 0.00052 0.00000 0.01243 0.01275 2.11446 A27 2.09985 -0.00031 0.00000 -0.00785 -0.00767 2.09218 A28 2.06240 -0.00032 0.00000 0.00071 -0.00031 2.06210 A29 2.10362 0.00073 0.00000 0.01213 0.01259 2.11621 A30 2.10133 -0.00032 0.00000 -0.01357 -0.01309 2.08824 A31 1.88513 -0.00006 0.00000 -0.00516 -0.00816 1.87696 A32 1.71502 0.00004 0.00000 0.05103 0.05307 1.76809 A33 1.54253 0.00014 0.00000 0.01994 0.02118 1.56371 A34 1.87105 0.00019 0.00000 -0.00865 -0.00903 1.86202 A35 2.20153 -0.00018 0.00000 -0.00651 -0.00674 2.19479 A36 2.11243 -0.00007 0.00000 -0.01511 -0.01676 2.09567 A37 1.86588 0.00048 0.00000 0.01348 0.01097 1.87684 A38 1.75937 0.00011 0.00000 -0.03196 -0.03096 1.72841 A39 1.55017 -0.00050 0.00000 -0.01635 -0.01516 1.53501 A40 1.86389 0.00012 0.00000 0.01051 0.01092 1.87480 A41 2.20246 -0.00013 0.00000 0.00160 0.00137 2.20383 A42 2.10395 -0.00002 0.00000 0.00467 0.00402 2.10796 A43 1.91089 -0.00244 0.00000 -0.02392 -0.02439 1.88650 A44 2.35175 -0.00018 0.00000 0.00440 0.00462 2.35636 A45 2.02050 0.00262 0.00000 0.01961 0.01982 2.04032 A46 1.89866 0.00092 0.00000 0.01575 0.01514 1.91379 A47 2.35354 0.00058 0.00000 -0.00623 -0.00592 2.34762 A48 2.03096 -0.00150 0.00000 -0.00953 -0.00924 2.02173 A49 1.87985 0.00122 0.00000 0.00772 0.00725 1.88711 D1 -0.08495 0.00012 0.00000 0.16353 0.16356 0.07861 D2 2.00997 0.00020 0.00000 0.15823 0.15812 2.16810 D3 -2.11682 0.00024 0.00000 0.16094 0.16051 -1.95631 D4 -2.16768 -0.00001 0.00000 0.14362 0.14372 -2.02396 D5 -0.07276 0.00008 0.00000 0.13832 0.13829 0.06553 D6 2.08363 0.00011 0.00000 0.14104 0.14067 2.22430 D7 1.95162 -0.00009 0.00000 0.14942 0.14992 2.10153 D8 -2.23665 -0.00001 0.00000 0.14412 0.14448 -2.09216 D9 -0.08026 0.00003 0.00000 0.14684 0.14687 0.06661 D10 1.26778 -0.00003 0.00000 -0.13268 -0.13239 1.13539 D11 -1.47678 -0.00033 0.00000 -0.12743 -0.12768 -1.60446 D12 3.02561 0.00034 0.00000 -0.10052 -0.09972 2.92589 D13 -2.91191 -0.00005 0.00000 -0.11929 -0.11882 -3.03074 D14 0.62671 -0.00034 0.00000 -0.11405 -0.11411 0.51260 D15 -1.15408 0.00032 0.00000 -0.08714 -0.08615 -1.24024 D16 -0.75012 -0.00003 0.00000 -0.12777 -0.12788 -0.87799 D17 2.78851 -0.00033 0.00000 -0.12253 -0.12317 2.66534 D18 1.00772 0.00034 0.00000 -0.09562 -0.09521 0.91251 D19 3.00560 -0.00002 0.00000 -0.08684 -0.08695 2.91864 D20 -0.50759 0.00009 0.00000 -0.09972 -0.09957 -0.60717 D21 1.24026 -0.00026 0.00000 -0.09123 -0.09199 1.14826 D22 -1.16761 0.00001 0.00000 -0.08786 -0.08799 -1.25560 D23 1.60239 0.00012 0.00000 -0.10074 -0.10061 1.50177 D24 -2.93295 -0.00024 0.00000 -0.09225 -0.09303 -3.02598 D25 0.84756 0.00003 0.00000 -0.08647 -0.08617 0.76139 D26 -2.66563 0.00014 0.00000 -0.09935 -0.09879 -2.76443 D27 -0.91778 -0.00022 0.00000 -0.09086 -0.09121 -1.00899 D28 -0.61862 0.00054 0.00000 0.03463 0.03504 -0.58359 D29 2.71247 0.00000 0.00000 0.04051 0.04127 2.75374 D30 2.93203 0.00036 0.00000 0.03782 0.03774 2.96977 D31 -0.02006 -0.00019 0.00000 0.04370 0.04397 0.02391 D32 1.12865 0.00033 0.00000 0.02569 0.02443 1.15307 D33 -1.82344 -0.00021 0.00000 0.03157 0.03066 -1.79278 D34 1.16184 -0.00006 0.00000 -0.09059 -0.09127 1.07057 D35 3.10249 0.00015 0.00000 -0.08080 -0.08182 3.02067 D36 -1.06650 0.00010 0.00000 -0.09025 -0.09048 -1.15698 D37 -3.06345 -0.00046 0.00000 -0.09421 -0.09416 3.12558 D38 -1.12280 -0.00026 0.00000 -0.08441 -0.08471 -1.20750 D39 0.99140 -0.00031 0.00000 -0.09387 -0.09337 0.89803 D40 -0.93942 -0.00044 0.00000 -0.11083 -0.11056 -1.04998 D41 1.00123 -0.00023 0.00000 -0.10103 -0.10111 0.90013 D42 3.11543 -0.00028 0.00000 -0.11049 -0.10977 3.00566 D43 0.56769 -0.00013 0.00000 0.01828 0.01816 0.58585 D44 -2.77380 0.00034 0.00000 0.02491 0.02453 -2.74926 D45 -2.96206 0.00011 0.00000 0.00934 0.00973 -2.95233 D46 -0.02036 0.00057 0.00000 0.01597 0.01611 -0.00425 D47 -1.16138 -0.00001 0.00000 0.00835 0.00943 -1.15195 D48 1.78032 0.00046 0.00000 0.01498 0.01581 1.79613 D49 -1.05555 0.00028 0.00000 -0.08788 -0.08702 -1.14257 D50 -3.00043 -0.00006 0.00000 -0.09093 -0.08989 -3.09032 D51 1.17259 0.00005 0.00000 -0.08938 -0.08893 1.08366 D52 -3.09564 0.00002 0.00000 -0.10262 -0.10235 3.08519 D53 1.24267 -0.00032 0.00000 -0.10566 -0.10523 1.13744 D54 -0.86749 -0.00021 0.00000 -0.10412 -0.10427 -0.97176 D55 1.06034 0.00040 0.00000 -0.09489 -0.09491 0.96543 D56 -0.88454 0.00006 0.00000 -0.09794 -0.09778 -0.98232 D57 -2.99470 0.00018 0.00000 -0.09639 -0.09682 -3.09153 D58 0.00876 -0.00038 0.00000 0.01139 0.01153 0.02029 D59 2.96110 0.00029 0.00000 0.00842 0.00828 2.96938 D60 -2.93316 -0.00094 0.00000 0.00236 0.00282 -2.93034 D61 0.01918 -0.00028 0.00000 -0.00061 -0.00043 0.01875 D62 -0.06661 0.00004 0.00000 0.11555 0.11587 0.04926 D63 1.80508 0.00041 0.00000 0.08953 0.09008 1.89516 D64 -1.83436 0.00037 0.00000 0.12554 0.12643 -1.70793 D65 -1.89925 -0.00007 0.00000 0.06373 0.06319 -1.83606 D66 -0.02756 0.00031 0.00000 0.03771 0.03740 0.00984 D67 2.61619 0.00026 0.00000 0.07371 0.07374 2.68993 D68 1.70616 0.00008 0.00000 0.13473 0.13409 1.84025 D69 -2.70533 0.00046 0.00000 0.10870 0.10830 -2.59703 D70 -0.06158 0.00042 0.00000 0.14471 0.14465 0.08307 D71 -1.92495 -0.00035 0.00000 -0.06495 -0.06314 -1.98809 D72 1.20762 0.00032 0.00000 -0.06686 -0.06525 1.14237 D73 0.02703 -0.00034 0.00000 -0.05298 -0.05366 -0.02663 D74 -3.12359 0.00033 0.00000 -0.05489 -0.05577 3.10383 D75 2.73336 -0.00052 0.00000 -0.11696 -0.11667 2.61669 D76 -0.41726 0.00014 0.00000 -0.11887 -0.11878 -0.53603 D77 1.96592 0.00045 0.00000 -0.00490 -0.00729 1.95862 D78 -1.16340 -0.00007 0.00000 -0.01367 -0.01540 -1.17880 D79 0.01951 -0.00016 0.00000 -0.01028 -0.01025 0.00925 D80 -3.10981 -0.00068 0.00000 -0.01905 -0.01836 -3.12817 D81 -2.65812 -0.00008 0.00000 -0.04264 -0.04314 -2.70125 D82 0.49575 -0.00060 0.00000 -0.05140 -0.05124 0.44451 D83 -0.00252 -0.00006 0.00000 -0.02288 -0.02349 -0.02601 D84 3.12939 0.00034 0.00000 -0.01602 -0.01711 3.11228 D85 -0.01469 0.00026 0.00000 0.04626 0.04714 0.03244 D86 3.13404 -0.00028 0.00000 0.04778 0.04882 -3.10033 Item Value Threshold Converged? Maximum Force 0.005437 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.341365 0.001800 NO RMS Displacement 0.082296 0.001200 NO Predicted change in Energy=-1.726668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.467800 1.159226 1.528178 2 1 0 -3.676279 0.925216 0.446560 3 6 0 -2.625198 2.425263 1.616478 4 1 0 -2.491339 2.855889 0.584659 5 6 0 -4.770647 1.263666 2.229839 6 1 0 -5.371446 0.340777 2.288940 7 6 0 -3.236478 3.484903 2.463061 8 1 0 -2.586636 4.329476 2.742155 9 6 0 -4.622222 3.639277 2.485804 10 6 0 -5.412127 2.496081 2.352840 11 6 0 -3.917199 1.237340 4.200255 12 6 0 -3.077354 2.359345 4.313359 13 1 0 -5.084272 4.593733 2.782929 14 1 0 -6.497490 2.560245 2.529113 15 6 0 -3.742525 3.322665 5.230512 16 6 0 -5.117590 1.513954 5.042690 17 8 0 -4.977837 2.743974 5.662846 18 8 0 -3.472796 4.432771 5.659550 19 8 0 -6.154444 0.912819 5.279880 20 1 0 -1.598273 2.175302 1.994125 21 1 0 -2.882233 0.288180 1.928184 22 1 0 -1.993591 2.370884 4.181330 23 1 0 -3.588788 0.207581 4.035811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126109 0.000000 3 C 1.523360 2.173389 0.000000 4 H 2.173102 2.269506 1.126058 0.000000 5 C 1.483458 2.119498 2.515645 3.230641 0.000000 6 H 2.207371 2.570899 3.512715 4.186333 1.102804 7 C 2.517199 3.288115 1.487685 2.116432 2.709606 8 H 3.507232 4.248066 2.212389 2.614446 3.798890 9 C 2.898343 3.524123 2.493524 2.961201 2.393966 10 C 2.499531 3.019054 2.883438 3.433210 1.394802 11 C 2.710730 3.774346 3.123513 4.210144 2.147465 12 C 3.057771 4.167441 2.735317 3.806990 2.899795 13 H 3.997902 4.571551 3.479930 3.817826 3.390223 14 H 3.484788 3.869053 3.980674 4.462909 2.180061 15 C 4.296885 5.351481 3.887801 4.833973 3.781607 16 C 3.898645 4.852669 4.333755 5.345281 2.845197 17 O 4.678367 5.675524 4.691437 5.655367 3.744300 18 O 5.271087 6.286462 4.592923 5.404103 4.846706 19 O 4.621043 5.431614 5.306937 6.264101 3.367601 20 H 2.178221 2.876766 1.122351 1.802043 3.309169 21 H 1.123217 1.797647 2.174937 2.924208 2.146783 22 H 3.268122 4.343950 2.642035 3.663198 3.570195 23 H 2.684863 3.661335 3.420496 4.486466 2.402840 6 7 8 9 10 6 H 0.000000 7 C 3.804462 0.000000 8 H 4.885723 1.101585 0.000000 9 C 3.388243 1.394502 2.164648 0.000000 10 C 2.156634 2.392356 3.390619 1.395896 0.000000 11 C 2.563549 2.921089 3.668482 3.034090 2.689271 12 C 3.665480 2.171590 2.567275 2.713816 3.051802 13 H 4.291168 2.178568 2.511908 1.101254 2.166243 14 H 2.500339 3.390214 4.297713 2.163981 1.101455 15 C 4.494206 2.818011 2.922613 2.899575 3.428091 16 C 3.003985 3.752027 4.430051 3.361555 2.878649 17 O 4.160952 3.717516 4.094153 3.319883 3.347566 18 O 5.631189 3.342430 3.050761 3.467489 4.294893 19 O 3.144207 4.802563 5.553633 4.193821 3.409592 20 H 4.205857 2.149110 2.485332 3.395473 3.844093 21 H 2.515770 3.260464 4.133038 3.816851 3.384601 22 H 4.371771 2.395465 2.501801 3.375401 3.878845 23 H 2.499434 3.652192 4.434848 3.904746 3.375528 11 12 13 14 15 11 C 0.000000 12 C 1.406068 0.000000 13 H 3.825735 3.370819 0.000000 14 H 3.346744 3.862800 2.489313 0.000000 15 C 2.332493 1.487148 3.067011 3.933023 0.000000 16 C 1.492364 2.325763 3.820035 3.052363 2.279806 17 O 2.352461 2.362391 3.424450 3.487604 1.431010 18 O 3.540877 2.503537 3.301169 4.738646 1.220312 19 O 2.505228 3.534838 4.574840 3.224657 3.409860 20 H 3.335296 2.756882 4.315461 4.943350 4.048266 21 H 2.671024 3.164942 4.910942 4.312016 4.566572 22 H 2.232834 1.091837 4.055723 4.801123 2.250654 23 H 1.093297 2.229055 4.800470 4.033077 3.339865 16 17 18 19 20 16 C 0.000000 17 O 1.384585 0.000000 18 O 3.406663 2.262121 0.000000 19 O 1.221756 2.210022 4.441334 0.000000 20 H 4.702842 5.020393 4.695246 5.757494 0.000000 21 H 4.024859 4.936617 5.607985 4.725612 2.283447 22 H 3.351961 3.352583 2.936760 4.543728 2.231231 23 H 2.248922 3.318131 4.527937 2.937287 3.464471 21 22 23 21 H 0.000000 22 H 3.194371 0.000000 23 H 2.224367 2.691786 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391602 -0.727411 -0.558426 2 1 0 -3.378223 -1.133489 -0.198144 3 6 0 -2.406326 0.792718 -0.460369 4 1 0 -3.366871 1.125060 0.024306 5 6 0 -1.318155 -1.363207 0.244145 6 1 0 -1.194990 -2.452439 0.123398 7 6 0 -1.287144 1.344156 0.349910 8 1 0 -1.115954 2.430126 0.280237 9 6 0 -0.822863 0.638844 1.459690 10 6 0 -0.850931 -0.755871 1.409613 11 6 0 0.277508 -0.699918 -1.030812 12 6 0 0.268906 0.706107 -1.023919 13 1 0 -0.281108 1.147739 2.272271 14 1 0 -0.344874 -1.339549 2.194743 15 6 0 1.459034 1.154797 -0.253282 16 6 0 1.474193 -1.124950 -0.246949 17 8 0 2.171655 -0.007861 0.180525 18 8 0 1.921307 2.237540 0.067861 19 8 0 1.939173 -2.203708 0.088854 20 1 0 -2.395113 1.242140 -1.488750 21 1 0 -2.302625 -1.034734 -1.635111 22 1 0 -0.185373 1.352960 -1.777126 23 1 0 -0.107668 -1.337158 -1.831352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2590078 0.8615207 0.6528865 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 468.9597391267 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.022746 -0.001089 0.003161 Ang= -2.63 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) = -0.503402780780E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004845137 -0.000651055 -0.002877283 2 1 0.000005575 0.000637931 -0.000200476 3 6 0.000752482 -0.000731841 -0.000821337 4 1 0.000068763 -0.000310126 -0.000243278 5 6 -0.006688793 0.000428229 0.002393709 6 1 0.000770176 -0.000895603 0.000675322 7 6 -0.002997747 0.002363817 0.000949769 8 1 0.000546711 0.000218445 0.000117202 9 6 0.001874491 0.000393922 0.001372823 10 6 -0.000001125 0.000147381 0.001343125 11 6 -0.001109462 -0.003220080 0.000777008 12 6 0.001626471 0.003929325 -0.000838218 13 1 0.000983653 0.000363514 -0.001219215 14 1 0.000186663 -0.001339933 -0.001084717 15 6 -0.007212555 -0.003898366 0.001969902 16 6 -0.002755512 -0.012466398 -0.006442984 17 8 0.013950656 0.025304138 0.004422500 18 8 -0.003481780 -0.005075178 0.000284535 19 8 -0.001644061 -0.004306446 -0.000084520 20 1 0.000127860 -0.000132661 -0.000212812 21 1 -0.000185892 -0.000308790 -0.000010258 22 1 0.000766490 -0.000237629 0.000962954 23 1 -0.000428200 -0.000212597 -0.001233749 ------------------------------------------------------------------- Cartesian Forces: Max 0.025304138 RMS 0.004406365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018099343 RMS 0.002078598 Search for a saddle point. Step number 36 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 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 --- -0.08207 -0.00253 0.00381 0.00482 0.00927 Eigenvalues --- 0.01294 0.01491 0.01699 0.02246 0.02253 Eigenvalues --- 0.02474 0.03437 0.03470 0.03516 0.03586 Eigenvalues --- 0.03812 0.03853 0.03968 0.04255 0.04639 Eigenvalues --- 0.04812 0.05017 0.05345 0.05702 0.06633 Eigenvalues --- 0.07060 0.07147 0.07535 0.08370 0.09078 Eigenvalues --- 0.09584 0.10017 0.10874 0.12187 0.13541 Eigenvalues --- 0.14070 0.14578 0.18139 0.18587 0.26797 Eigenvalues --- 0.27840 0.33601 0.36693 0.38900 0.39301 Eigenvalues --- 0.39479 0.40216 0.40394 0.40631 0.41668 Eigenvalues --- 0.41866 0.42672 0.43449 0.44622 0.45765 Eigenvalues --- 0.48353 0.56901 0.78268 0.88190 0.93271 Eigenvalues --- 0.95371 1.13334 1.25347 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 R12 1 -0.59034 -0.55603 -0.18731 0.13393 0.13345 D75 D44 D29 D76 D43 1 -0.11823 0.11678 -0.11034 -0.10910 0.10821 RFO step: Lambda0=1.050112778D-05 Lambda=-3.75963334D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07024733 RMS(Int)= 0.00302346 Iteration 2 RMS(Cart)= 0.00363363 RMS(Int)= 0.00049645 Iteration 3 RMS(Cart)= 0.00000828 RMS(Int)= 0.00049641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12804 0.00006 0.00000 -0.00418 -0.00418 2.12386 R2 2.87873 0.00017 0.00000 0.00090 0.00113 2.87987 R3 2.80333 0.00515 0.00000 0.03992 0.03996 2.84329 R4 2.12257 0.00014 0.00000 0.00081 0.00081 2.12338 R5 2.12794 0.00011 0.00000 0.00074 0.00074 2.12868 R6 2.81132 0.00252 0.00000 0.00345 0.00361 2.81493 R7 2.12094 0.00007 0.00000 -0.00077 -0.00077 2.12016 R8 2.08400 0.00037 0.00000 0.00108 0.00108 2.08508 R9 2.63579 -0.00031 0.00000 0.00649 0.00642 2.64222 R10 4.05812 -0.00059 0.00000 -0.10201 -0.10204 3.95608 R11 2.08169 0.00052 0.00000 -0.00396 -0.00396 2.07773 R12 2.63523 -0.00145 0.00000 -0.00291 -0.00310 2.63213 R13 4.10371 0.00038 0.00000 0.06570 0.06574 4.16945 R14 2.63786 0.00225 0.00000 0.00345 0.00318 2.64104 R15 2.08107 -0.00043 0.00000 0.00011 0.00011 2.08118 R16 2.08145 -0.00044 0.00000 -0.00106 -0.00106 2.08039 R17 2.65708 0.00372 0.00000 -0.00247 -0.00205 2.65504 R18 2.82016 0.00011 0.00000 -0.00569 -0.00559 2.81457 R19 2.06603 0.00026 0.00000 0.00409 0.00409 2.07013 R20 2.81030 0.00034 0.00000 -0.00860 -0.00846 2.80184 R21 2.06327 0.00064 0.00000 0.00094 0.00094 2.06422 R22 2.70422 -0.01254 0.00000 -0.08846 -0.08872 2.61549 R23 2.30606 -0.00529 0.00000 -0.00069 -0.00069 2.30536 R24 2.61649 0.01810 0.00000 0.11803 0.11765 2.73414 R25 2.30878 0.00350 0.00000 -0.00642 -0.00642 2.30236 A1 1.90792 -0.00020 0.00000 0.01416 0.01486 1.92278 A2 1.88214 0.00032 0.00000 0.00528 0.00591 1.88805 A3 1.85190 0.00006 0.00000 -0.00076 -0.00105 1.85086 A4 1.98215 -0.00040 0.00000 -0.00539 -0.00757 1.97458 A5 1.91293 0.00035 0.00000 -0.00577 -0.00527 1.90766 A6 1.92198 -0.00010 0.00000 -0.00678 -0.00618 1.91580 A7 1.90759 -0.00033 0.00000 -0.00165 -0.00112 1.90647 A8 1.97977 0.00038 0.00000 0.00500 0.00298 1.98276 A9 1.91825 -0.00021 0.00000 -0.00537 -0.00473 1.91352 A10 1.87328 0.00005 0.00000 -0.00706 -0.00645 1.86683 A11 1.85951 -0.00001 0.00000 0.00326 0.00297 1.86248 A12 1.92103 0.00010 0.00000 0.00567 0.00630 1.92733 A13 2.03185 0.00000 0.00000 -0.00879 -0.00823 2.02363 A14 2.10346 -0.00073 0.00000 -0.00690 -0.00740 2.09606 A15 1.65499 0.00020 0.00000 -0.01855 -0.01893 1.63607 A16 2.07618 0.00079 0.00000 0.01077 0.01058 2.08676 A17 1.72853 -0.00023 0.00000 -0.00491 -0.00535 1.72318 A18 1.68373 -0.00014 0.00000 0.03440 0.03492 1.71865 A19 2.03518 -0.00025 0.00000 0.01814 0.01850 2.05368 A20 2.09029 0.00001 0.00000 -0.01591 -0.01669 2.07360 A21 1.65648 0.00024 0.00000 -0.00409 -0.00458 1.65190 A22 2.09117 0.00019 0.00000 0.01311 0.01275 2.10392 A23 1.70953 0.00011 0.00000 -0.02217 -0.02213 1.68740 A24 1.68736 -0.00021 0.00000 -0.01375 -0.01344 1.67392 A25 2.06021 0.00046 0.00000 0.00311 0.00254 2.06275 A26 2.11446 -0.00114 0.00000 -0.00289 -0.00266 2.11181 A27 2.09218 0.00076 0.00000 0.00107 0.00141 2.09359 A28 2.06210 0.00029 0.00000 0.00589 0.00542 2.06751 A29 2.11621 -0.00152 0.00000 -0.00521 -0.00519 2.11103 A30 2.08824 0.00131 0.00000 0.00460 0.00468 2.09292 A31 1.87696 0.00004 0.00000 -0.00588 -0.00664 1.87032 A32 1.76809 0.00014 0.00000 0.08220 0.08120 1.84929 A33 1.56371 -0.00024 0.00000 -0.03130 -0.03169 1.53202 A34 1.86202 -0.00043 0.00000 0.00437 0.00441 1.86643 A35 2.19479 0.00025 0.00000 -0.02569 -0.02674 2.16804 A36 2.09567 0.00025 0.00000 0.00200 0.00238 2.09805 A37 1.87684 -0.00017 0.00000 0.01491 0.01417 1.89101 A38 1.72841 0.00024 0.00000 0.05173 0.05161 1.78001 A39 1.53501 0.00028 0.00000 -0.04694 -0.04723 1.48778 A40 1.87480 0.00015 0.00000 0.00357 0.00332 1.87812 A41 2.20383 -0.00010 0.00000 -0.02389 -0.02413 2.17969 A42 2.10796 -0.00022 0.00000 0.01554 0.01589 2.12385 A43 1.88650 0.00446 0.00000 0.02675 0.02647 1.91296 A44 2.35636 0.00133 0.00000 0.00668 0.00662 2.36299 A45 2.04032 -0.00579 0.00000 -0.03353 -0.03354 2.00678 A46 1.91379 -0.00342 0.00000 -0.03153 -0.03185 1.88194 A47 2.34762 -0.00149 0.00000 0.01136 0.01133 2.35895 A48 2.02173 0.00491 0.00000 0.01991 0.01990 2.04163 A49 1.88711 -0.00075 0.00000 -0.00497 -0.00578 1.88133 D1 0.07861 -0.00026 0.00000 0.13792 0.13795 0.21655 D2 2.16810 -0.00018 0.00000 0.13106 0.13092 2.29902 D3 -1.95631 0.00007 0.00000 0.13801 0.13771 -1.81860 D4 -2.02396 -0.00026 0.00000 0.12467 0.12484 -1.89913 D5 0.06553 -0.00018 0.00000 0.11781 0.11781 0.18333 D6 2.22430 0.00007 0.00000 0.12476 0.12460 2.34890 D7 2.10153 -0.00010 0.00000 0.14178 0.14211 2.24364 D8 -2.09216 -0.00002 0.00000 0.13491 0.13508 -1.95708 D9 0.06661 0.00022 0.00000 0.14187 0.14188 0.20849 D10 1.13539 0.00048 0.00000 -0.10822 -0.10795 1.02744 D11 -1.60446 0.00014 0.00000 -0.09757 -0.09728 -1.70174 D12 2.92589 0.00032 0.00000 -0.12531 -0.12531 2.80059 D13 -3.03074 0.00019 0.00000 -0.09003 -0.08984 -3.12057 D14 0.51260 -0.00014 0.00000 -0.07938 -0.07916 0.43343 D15 -1.24024 0.00004 0.00000 -0.10712 -0.10719 -1.34742 D16 -0.87799 0.00028 0.00000 -0.10666 -0.10670 -0.98469 D17 2.66534 -0.00005 0.00000 -0.09602 -0.09603 2.56931 D18 0.91251 0.00013 0.00000 -0.12376 -0.12405 0.78846 D19 2.91864 0.00015 0.00000 -0.13343 -0.13357 2.78507 D20 -0.60717 0.00004 0.00000 -0.08796 -0.08795 -0.69512 D21 1.14826 -0.00006 0.00000 -0.10955 -0.10929 1.03897 D22 -1.25560 0.00000 0.00000 -0.13727 -0.13758 -1.39318 D23 1.50177 -0.00010 0.00000 -0.09179 -0.09196 1.40982 D24 -3.02598 -0.00020 0.00000 -0.11339 -0.11330 -3.13928 D25 0.76139 0.00007 0.00000 -0.13436 -0.13438 0.62700 D26 -2.76443 -0.00004 0.00000 -0.08889 -0.08876 -2.85319 D27 -1.00899 -0.00013 0.00000 -0.11048 -0.11010 -1.11910 D28 -0.58359 0.00015 0.00000 -0.01211 -0.01157 -0.59516 D29 2.75374 -0.00043 0.00000 -0.04341 -0.04318 2.71056 D30 2.96977 0.00000 0.00000 0.00334 0.00391 2.97368 D31 0.02391 -0.00058 0.00000 -0.02796 -0.02770 -0.00379 D32 1.15307 0.00015 0.00000 -0.01427 -0.01417 1.13890 D33 -1.79278 -0.00043 0.00000 -0.04556 -0.04578 -1.83856 D34 1.07057 -0.00012 0.00000 -0.01345 -0.01467 1.05590 D35 3.02067 -0.00051 0.00000 0.02389 0.02348 3.04416 D36 -1.15698 -0.00030 0.00000 0.02786 0.02699 -1.12999 D37 3.12558 -0.00011 0.00000 -0.02752 -0.02805 3.09753 D38 -1.20750 -0.00051 0.00000 0.00982 0.01010 -1.19740 D39 0.89803 -0.00029 0.00000 0.01378 0.01361 0.91164 D40 -1.04998 0.00062 0.00000 -0.00878 -0.00918 -1.05916 D41 0.90013 0.00022 0.00000 0.02856 0.02897 0.92910 D42 3.00566 0.00044 0.00000 0.03253 0.03248 3.03814 D43 0.58585 0.00019 0.00000 -0.00152 -0.00208 0.58376 D44 -2.74926 0.00072 0.00000 0.00617 0.00588 -2.74338 D45 -2.95233 -0.00002 0.00000 0.04624 0.04590 -2.90643 D46 -0.00425 0.00051 0.00000 0.05393 0.05386 0.04961 D47 -1.15195 0.00003 0.00000 0.01493 0.01449 -1.13746 D48 1.79613 0.00056 0.00000 0.02263 0.02245 1.81858 D49 -1.14257 0.00000 0.00000 -0.01242 -0.01126 -1.15383 D50 -3.09032 -0.00021 0.00000 -0.04156 -0.04171 -3.13203 D51 1.08366 -0.00004 0.00000 -0.05239 -0.05154 1.03212 D52 3.08519 0.00019 0.00000 -0.02638 -0.02566 3.05953 D53 1.13744 -0.00002 0.00000 -0.05552 -0.05611 1.08133 D54 -0.97176 0.00015 0.00000 -0.06635 -0.06595 -1.03771 D55 0.96543 0.00001 0.00000 -0.03177 -0.03124 0.93419 D56 -0.98232 -0.00019 0.00000 -0.06091 -0.06169 -1.04401 D57 -3.09153 -0.00003 0.00000 -0.07173 -0.07152 3.12014 D58 0.02029 -0.00002 0.00000 0.05282 0.05259 0.07289 D59 2.96938 0.00023 0.00000 0.08246 0.08272 3.05210 D60 -2.93034 -0.00032 0.00000 0.04569 0.04519 -2.88515 D61 0.01875 -0.00008 0.00000 0.07532 0.07532 0.09406 D62 0.04926 -0.00018 0.00000 0.02694 0.02677 0.07603 D63 1.89516 0.00007 0.00000 0.09297 0.09309 1.98825 D64 -1.70793 -0.00037 0.00000 0.08800 0.08810 -1.61983 D65 -1.83606 -0.00018 0.00000 -0.06529 -0.06456 -1.90063 D66 0.00984 0.00008 0.00000 0.00074 0.00175 0.01159 D67 2.68993 -0.00036 0.00000 -0.00423 -0.00323 2.68670 D68 1.84025 -0.00035 0.00000 -0.03172 -0.03176 1.80849 D69 -2.59703 -0.00009 0.00000 0.03431 0.03455 -2.56248 D70 0.08307 -0.00053 0.00000 0.02934 0.02957 0.11263 D71 -1.98809 0.00030 0.00000 -0.06140 -0.06165 -2.04974 D72 1.14237 0.00048 0.00000 -0.09185 -0.09245 1.04992 D73 -0.02663 0.00026 0.00000 -0.03295 -0.03217 -0.05881 D74 3.10383 0.00044 0.00000 -0.06340 -0.06298 3.04085 D75 2.61669 0.00044 0.00000 -0.07448 -0.07415 2.54254 D76 -0.53603 0.00061 0.00000 -0.10493 -0.10495 -0.64099 D77 1.95862 -0.00018 0.00000 0.07020 0.07125 2.02988 D78 -1.17880 -0.00041 0.00000 0.10200 0.10240 -1.07640 D79 0.00925 -0.00013 0.00000 0.03216 0.03285 0.04211 D80 -3.12817 -0.00036 0.00000 0.06397 0.06400 -3.06417 D81 -2.70125 0.00025 0.00000 0.04908 0.05019 -2.65106 D82 0.44451 0.00002 0.00000 0.08089 0.08134 0.52586 D83 -0.02601 0.00030 0.00000 -0.05284 -0.05277 -0.07878 D84 3.11228 0.00050 0.00000 -0.07798 -0.07683 3.03545 D85 0.03244 -0.00032 0.00000 0.05321 0.05269 0.08513 D86 -3.10033 -0.00043 0.00000 0.07732 0.07705 -3.02328 Item Value Threshold Converged? Maximum Force 0.018099 0.000450 NO RMS Force 0.002079 0.000300 NO Maximum Displacement 0.319546 0.001800 NO RMS Displacement 0.070292 0.001200 NO Predicted change in Energy=-2.967049D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.422377 1.153167 1.581741 2 1 0 -3.576410 0.792984 0.528324 3 6 0 -2.635875 2.458489 1.580977 4 1 0 -2.594627 2.866236 0.531723 5 6 0 -4.770871 1.275888 2.237735 6 1 0 -5.371913 0.351661 2.282329 7 6 0 -3.239091 3.518793 2.435836 8 1 0 -2.587964 4.341570 2.764389 9 6 0 -4.624269 3.664443 2.447320 10 6 0 -5.409851 2.517983 2.299934 11 6 0 -3.983378 1.236721 4.177047 12 6 0 -3.119416 2.338269 4.295981 13 1 0 -5.091942 4.617623 2.739920 14 1 0 -6.504906 2.587561 2.389252 15 6 0 -3.710960 3.267111 5.288774 16 6 0 -5.132795 1.486104 5.090816 17 8 0 -4.874437 2.719856 5.801075 18 8 0 -3.431027 4.374944 5.716102 19 8 0 -6.190201 0.926581 5.321513 20 1 0 -1.576267 2.260405 1.892021 21 1 0 -2.820037 0.356939 2.097281 22 1 0 -2.044512 2.312886 4.103280 23 1 0 -3.651437 0.212355 3.975727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.123898 0.000000 3 C 1.523959 2.183252 0.000000 4 H 2.173088 2.293966 1.126452 0.000000 5 C 1.504602 2.140566 2.527467 3.189941 0.000000 6 H 2.221245 2.548556 3.523709 4.135339 1.103375 7 C 2.521756 3.344012 1.489596 2.113483 2.723273 8 H 3.501544 4.309231 2.224579 2.676090 3.800113 9 C 2.915523 3.609131 2.481650 2.902774 2.402210 10 C 2.515666 3.078268 2.866249 3.342655 1.398200 11 C 2.656561 3.698068 3.169868 4.227569 2.093468 12 C 2.977138 4.097803 2.760347 3.837160 2.844703 13 H 4.016377 4.670745 3.469478 3.765644 3.394477 14 H 3.494503 3.906361 3.954665 4.338013 2.179523 15 C 4.277164 5.366684 3.944292 4.902697 3.794367 16 C 3.917906 4.870225 4.415780 5.397443 2.883617 17 O 4.729246 5.761911 4.784214 5.743260 3.846187 18 O 5.241456 6.305919 4.626481 5.463841 4.847511 19 O 4.658120 5.461173 5.382526 6.295435 3.412652 20 H 2.174941 2.830824 1.121942 1.804023 3.360698 21 H 1.123643 1.795511 2.171865 2.966201 2.161006 22 H 3.098648 4.175779 2.594788 3.655796 3.462464 23 H 2.582395 3.496763 3.436759 4.474494 2.324834 6 7 8 9 10 6 H 0.000000 7 C 3.821416 0.000000 8 H 4.888980 1.099489 0.000000 9 C 3.400105 1.392862 2.169234 0.000000 10 C 2.166725 2.394220 3.391790 1.397581 0.000000 11 C 2.510242 2.965406 3.685495 3.049022 2.683283 12 C 3.615957 2.206377 2.577097 2.727796 3.043451 13 H 4.299559 2.175535 2.519268 1.101311 2.168673 14 H 2.508855 3.396308 4.308099 2.167912 1.100893 15 C 4.505256 2.902630 2.964473 3.010959 3.518606 16 C 3.038377 3.842767 4.476842 3.462922 2.988403 17 O 4.270527 3.825898 4.132720 3.493208 3.547591 18 O 5.634238 3.395583 3.069931 3.551560 4.362826 19 O 3.199494 4.873987 5.583650 4.267202 3.503062 20 H 4.266448 2.155054 2.473014 3.401470 3.863820 21 H 2.558582 3.207420 4.046749 3.783829 3.379100 22 H 4.270113 2.379413 2.490688 3.350233 3.823563 23 H 2.418066 3.670671 4.432689 3.898634 3.349063 11 12 13 14 15 11 C 0.000000 12 C 1.404985 0.000000 13 H 3.837284 3.392291 0.000000 14 H 3.373290 3.893495 2.498117 0.000000 15 C 2.330802 1.482670 3.198070 4.083522 0.000000 16 C 1.489404 2.326294 3.915966 3.224026 2.287529 17 O 2.373003 2.343291 3.608254 3.783710 1.384059 18 O 3.538676 2.502377 3.416897 4.869435 1.219945 19 O 2.505206 3.531897 4.636225 3.384678 3.409662 20 H 3.473249 2.857690 4.316871 4.964449 4.136218 21 H 2.540238 2.974824 4.871136 4.317312 4.410043 22 H 2.218733 1.092336 4.056772 4.786278 2.256766 23 H 1.095463 2.214750 4.796735 4.037424 3.325533 16 17 18 19 20 16 C 0.000000 17 O 1.446844 0.000000 18 O 3.410629 2.197720 0.000000 19 O 1.218357 2.275313 4.433955 0.000000 20 H 4.845691 5.135146 4.747104 5.901600 0.000000 21 H 3.947799 4.849951 5.441833 4.698741 2.283042 22 H 3.346086 3.325148 2.962381 4.537915 2.260901 23 H 2.249508 3.333944 4.517149 2.960842 3.583667 21 22 23 21 H 0.000000 22 H 2.907095 0.000000 23 H 2.059294 2.647774 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338814 -0.740438 -0.668472 2 1 0 -3.328122 -1.232085 -0.461835 3 6 0 -2.448845 0.766271 -0.468041 4 1 0 -3.418989 1.001295 0.053952 5 6 0 -1.302961 -1.380312 0.215494 6 1 0 -1.170073 -2.468840 0.093499 7 6 0 -1.356208 1.338200 0.367387 8 1 0 -1.159180 2.416500 0.281799 9 6 0 -0.919541 0.625025 1.481284 10 6 0 -0.935367 -0.771082 1.419104 11 6 0 0.301488 -0.730382 -0.961766 12 6 0 0.262695 0.673990 -0.976517 13 1 0 -0.411569 1.132545 2.316313 14 1 0 -0.518280 -1.362378 2.248786 15 6 0 1.470355 1.163500 -0.269234 16 6 0 1.535118 -1.122688 -0.225167 17 8 0 2.250761 0.087478 0.116466 18 8 0 1.898785 2.256184 0.063562 19 8 0 2.015294 -2.175258 0.156831 20 1 0 -2.487311 1.277561 -1.465967 21 1 0 -2.104123 -0.955596 -1.746063 22 1 0 -0.242396 1.277124 -1.734350 23 1 0 -0.086202 -1.365856 -1.765450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2587094 0.8371303 0.6394448 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 467.1404110712 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.001243 0.008186 -0.009202 Ang= 1.42 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) = -0.472107089332E-01 A.U. after 15 cycles NFock= 14 Conv=0.81D-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 -0.006275667 0.001770406 0.002796512 2 1 -0.000276748 0.001988129 -0.000404208 3 6 0.000141359 -0.000572671 -0.001171904 4 1 0.000384081 -0.000475365 -0.000208571 5 6 0.005214201 0.001467489 -0.003240835 6 1 0.000484033 0.000421651 -0.000532271 7 6 -0.003128873 -0.004895458 0.005483087 8 1 0.000856999 0.001118777 -0.001343763 9 6 -0.001645882 -0.002269809 0.001763573 10 6 0.001549554 0.001361133 -0.000596554 11 6 -0.003055721 -0.005501529 0.000759702 12 6 0.009872074 0.005783722 -0.005166706 13 1 0.000497914 0.000190004 -0.001487375 14 1 0.000375455 -0.001044011 0.000753849 15 6 0.006517040 0.004268763 -0.006357696 16 6 0.002030754 0.017296407 0.006400469 17 8 -0.025614109 -0.031546011 -0.006465802 18 8 0.007924829 0.008188688 0.002002062 19 8 0.004613863 0.003885859 0.003416828 20 1 0.000045386 0.000188094 0.000110426 21 1 -0.000162106 -0.000496824 -0.001324610 22 1 0.001013386 0.000834800 0.002040067 23 1 -0.001361821 -0.001962244 0.002773721 ------------------------------------------------------------------- Cartesian Forces: Max 0.031546011 RMS 0.006283383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022173375 RMS 0.003050734 Search for a saddle point. Step number 37 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08236 -0.00488 0.00469 0.00747 0.00931 Eigenvalues --- 0.01291 0.01504 0.01778 0.02252 0.02458 Eigenvalues --- 0.02478 0.03436 0.03472 0.03513 0.03620 Eigenvalues --- 0.03818 0.03865 0.03972 0.04258 0.04661 Eigenvalues --- 0.04827 0.05051 0.05343 0.05720 0.06686 Eigenvalues --- 0.07064 0.07152 0.07570 0.08363 0.09140 Eigenvalues --- 0.09598 0.10045 0.10889 0.12254 0.13594 Eigenvalues --- 0.14151 0.14626 0.18053 0.18555 0.26943 Eigenvalues --- 0.30082 0.33563 0.36738 0.38900 0.39300 Eigenvalues --- 0.39484 0.40215 0.40396 0.40632 0.41676 Eigenvalues --- 0.41878 0.42680 0.43594 0.44615 0.45776 Eigenvalues --- 0.48282 0.56879 0.78298 0.88517 0.93288 Eigenvalues --- 0.95432 1.13591 1.25384 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 R12 1 0.58394 0.56107 0.18649 -0.13505 -0.13303 D75 D76 D44 D29 D43 1 0.12488 0.11773 -0.11678 0.11324 -0.10736 RFO step: Lambda0=2.036096890D-04 Lambda=-7.24596335D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07673115 RMS(Int)= 0.00313975 Iteration 2 RMS(Cart)= 0.00389840 RMS(Int)= 0.00074514 Iteration 3 RMS(Cart)= 0.00000721 RMS(Int)= 0.00074512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12386 -0.00022 0.00000 0.00097 0.00097 2.12483 R2 2.87987 -0.00031 0.00000 -0.00296 -0.00407 2.87580 R3 2.84329 -0.00542 0.00000 -0.03032 -0.03125 2.81203 R4 2.12338 -0.00034 0.00000 0.00188 0.00188 2.12526 R5 2.12868 0.00004 0.00000 0.00253 0.00253 2.13121 R6 2.81493 0.00021 0.00000 0.00260 0.00267 2.81760 R7 2.12016 0.00004 0.00000 -0.00219 -0.00219 2.11798 R8 2.08508 -0.00064 0.00000 -0.00082 -0.00082 2.08426 R9 2.64222 -0.00211 0.00000 -0.00426 -0.00374 2.63848 R10 3.95608 0.00175 0.00000 0.12615 0.12544 4.08153 R11 2.07773 0.00094 0.00000 0.00536 0.00536 2.08309 R12 2.63213 -0.00068 0.00000 -0.00291 -0.00245 2.62968 R13 4.16945 -0.00359 0.00000 -0.04077 -0.04012 4.12933 R14 2.64104 -0.00325 0.00000 0.01180 0.01288 2.65393 R15 2.08118 -0.00044 0.00000 -0.00242 -0.00242 2.07876 R16 2.08039 -0.00038 0.00000 -0.00100 -0.00100 2.07939 R17 2.65504 0.00564 0.00000 0.00412 0.00463 2.65967 R18 2.81457 0.00113 0.00000 0.00720 0.00726 2.82183 R19 2.07013 0.00091 0.00000 -0.00037 -0.00037 2.06976 R20 2.80184 0.00056 0.00000 0.01198 0.01217 2.81401 R21 2.06422 0.00062 0.00000 0.00149 0.00149 2.06571 R22 2.61549 0.02145 0.00000 0.08859 0.08833 2.70382 R23 2.30536 0.00996 0.00000 0.00381 0.00381 2.30917 R24 2.73414 -0.02217 0.00000 -0.11059 -0.11100 2.62314 R25 2.30236 -0.00514 0.00000 0.00360 0.00360 2.30596 A1 1.92278 -0.00111 0.00000 -0.00776 -0.00648 1.91630 A2 1.88805 -0.00022 0.00000 0.01524 0.01654 1.90459 A3 1.85086 0.00033 0.00000 -0.00367 -0.00423 1.84662 A4 1.97458 0.00120 0.00000 -0.00233 -0.00594 1.96864 A5 1.90766 -0.00015 0.00000 0.00143 0.00232 1.90997 A6 1.91580 -0.00010 0.00000 -0.00298 -0.00207 1.91373 A7 1.90647 -0.00041 0.00000 -0.00822 -0.00744 1.89904 A8 1.98276 -0.00124 0.00000 -0.01455 -0.01753 1.96523 A9 1.91352 0.00100 0.00000 0.01954 0.02034 1.93386 A10 1.86683 0.00058 0.00000 -0.00518 -0.00476 1.86207 A11 1.86248 -0.00029 0.00000 -0.00256 -0.00293 1.85955 A12 1.92733 0.00037 0.00000 0.01062 0.01181 1.93914 A13 2.02363 0.00025 0.00000 0.00897 0.00919 2.03282 A14 2.09606 -0.00020 0.00000 0.02690 0.02565 2.12171 A15 1.63607 0.00205 0.00000 -0.00154 -0.00144 1.63463 A16 2.08676 -0.00034 0.00000 -0.01889 -0.01879 2.06798 A17 1.72318 -0.00003 0.00000 0.01598 0.01613 1.73932 A18 1.71865 -0.00123 0.00000 -0.05242 -0.05275 1.66591 A19 2.05368 0.00050 0.00000 -0.00813 -0.00814 2.04554 A20 2.07360 -0.00091 0.00000 -0.01155 -0.01296 2.06064 A21 1.65190 0.00183 0.00000 0.04449 0.04509 1.69699 A22 2.10392 0.00004 0.00000 0.00667 0.00719 2.11111 A23 1.68740 -0.00054 0.00000 -0.01146 -0.01136 1.67604 A24 1.67392 -0.00017 0.00000 0.00550 0.00534 1.67926 A25 2.06275 0.00010 0.00000 -0.01299 -0.01413 2.04863 A26 2.11181 -0.00052 0.00000 0.00759 0.00793 2.11974 A27 2.09359 0.00056 0.00000 0.01049 0.01088 2.10447 A28 2.06751 0.00078 0.00000 -0.00002 -0.00097 2.06654 A29 2.11103 -0.00133 0.00000 -0.02267 -0.02224 2.08879 A30 2.09292 0.00058 0.00000 0.02425 0.02471 2.11762 A31 1.87032 -0.00174 0.00000 -0.03334 -0.03441 1.83591 A32 1.84929 -0.00014 0.00000 -0.00992 -0.01085 1.83843 A33 1.53202 0.00193 0.00000 0.02641 0.02757 1.55959 A34 1.86643 0.00051 0.00000 0.00087 0.00121 1.86764 A35 2.16804 0.00030 0.00000 0.02508 0.02525 2.19329 A36 2.09805 -0.00095 0.00000 -0.01765 -0.01790 2.08015 A37 1.89101 -0.00023 0.00000 0.01602 0.01300 1.90401 A38 1.78001 -0.00050 0.00000 -0.10133 -0.10034 1.67967 A39 1.48778 0.00147 0.00000 0.06797 0.06736 1.55514 A40 1.87812 -0.00201 0.00000 -0.00835 -0.00873 1.86939 A41 2.17969 0.00082 0.00000 0.01727 0.01624 2.19593 A42 2.12385 0.00092 0.00000 -0.00492 -0.00362 2.12023 A43 1.91296 -0.00529 0.00000 -0.02348 -0.02328 1.88968 A44 2.36299 -0.00357 0.00000 -0.01193 -0.01217 2.35082 A45 2.00678 0.00886 0.00000 0.03613 0.03589 2.04267 A46 1.88194 0.00484 0.00000 0.02706 0.02691 1.90885 A47 2.35895 0.00220 0.00000 -0.00269 -0.00297 2.35598 A48 2.04163 -0.00701 0.00000 -0.02300 -0.02328 2.01835 A49 1.88133 0.00198 0.00000 0.00609 0.00572 1.88705 D1 0.21655 -0.00013 0.00000 0.18620 0.18611 0.40267 D2 2.29902 -0.00047 0.00000 0.16452 0.16414 2.46316 D3 -1.81860 -0.00011 0.00000 0.18289 0.18239 -1.63621 D4 -1.89913 0.00013 0.00000 0.17379 0.17361 -1.72552 D5 0.18333 -0.00021 0.00000 0.15211 0.15164 0.33497 D6 2.34890 0.00015 0.00000 0.17048 0.16989 2.51879 D7 2.24364 -0.00046 0.00000 0.17818 0.17866 2.42231 D8 -1.95708 -0.00080 0.00000 0.15649 0.15669 -1.80039 D9 0.20849 -0.00044 0.00000 0.17487 0.17494 0.38343 D10 1.02744 0.00022 0.00000 -0.08765 -0.08714 0.94030 D11 -1.70174 0.00104 0.00000 -0.12619 -0.12663 -1.82838 D12 2.80059 0.00128 0.00000 -0.06897 -0.06810 2.73248 D13 -3.12057 -0.00056 0.00000 -0.08817 -0.08753 3.07508 D14 0.43343 0.00026 0.00000 -0.12671 -0.12703 0.30640 D15 -1.34742 0.00049 0.00000 -0.06949 -0.06850 -1.41592 D16 -0.98469 0.00001 0.00000 -0.09012 -0.09017 -1.07486 D17 2.56931 0.00083 0.00000 -0.12866 -0.12966 2.43965 D18 0.78846 0.00106 0.00000 -0.07145 -0.07113 0.71732 D19 2.78507 0.00144 0.00000 -0.07219 -0.07247 2.71260 D20 -0.69512 0.00028 0.00000 -0.11174 -0.11168 -0.80680 D21 1.03897 0.00097 0.00000 -0.08200 -0.08249 0.95648 D22 -1.39318 0.00058 0.00000 -0.09496 -0.09528 -1.48846 D23 1.40982 -0.00058 0.00000 -0.13451 -0.13449 1.27533 D24 -3.13928 0.00011 0.00000 -0.10477 -0.10530 3.03861 D25 0.62700 0.00075 0.00000 -0.09540 -0.09534 0.53166 D26 -2.85319 -0.00041 0.00000 -0.13495 -0.13455 -2.98774 D27 -1.11910 0.00028 0.00000 -0.10521 -0.10536 -1.22446 D28 -0.59516 -0.00034 0.00000 0.04247 0.04303 -0.55213 D29 2.71056 -0.00065 0.00000 0.02935 0.03004 2.74060 D30 2.97368 0.00037 0.00000 -0.00451 -0.00407 2.96961 D31 -0.00379 0.00006 0.00000 -0.01762 -0.01706 -0.02085 D32 1.13890 0.00128 0.00000 0.01520 0.01398 1.15288 D33 -1.83856 0.00097 0.00000 0.00209 0.00099 -1.83757 D34 1.05590 -0.00075 0.00000 -0.07469 -0.07518 0.98073 D35 3.04416 -0.00102 0.00000 -0.09330 -0.09338 2.95078 D36 -1.12999 -0.00144 0.00000 -0.10486 -0.10505 -1.23503 D37 3.09753 -0.00007 0.00000 -0.06340 -0.06354 3.03399 D38 -1.19740 -0.00035 0.00000 -0.08202 -0.08174 -1.27914 D39 0.91164 -0.00077 0.00000 -0.09357 -0.09341 0.81823 D40 -1.05916 -0.00077 0.00000 -0.09319 -0.09307 -1.15222 D41 0.92910 -0.00105 0.00000 -0.11180 -0.11127 0.81783 D42 3.03814 -0.00147 0.00000 -0.12336 -0.12294 2.91520 D43 0.58376 0.00029 0.00000 0.02146 0.02132 0.60509 D44 -2.74338 0.00118 0.00000 0.05362 0.05361 -2.68977 D45 -2.90643 -0.00081 0.00000 -0.02234 -0.02267 -2.92910 D46 0.04961 0.00008 0.00000 0.00982 0.00962 0.05923 D47 -1.13746 -0.00155 0.00000 -0.03098 -0.03117 -1.16863 D48 1.81858 -0.00066 0.00000 0.00119 0.00112 1.81970 D49 -1.15383 0.00014 0.00000 -0.05415 -0.05478 -1.20861 D50 -3.13203 0.00270 0.00000 -0.00493 -0.00600 -3.13803 D51 1.03212 0.00148 0.00000 -0.01009 -0.00891 1.02321 D52 3.05953 -0.00062 0.00000 -0.05198 -0.05270 3.00684 D53 1.08133 0.00194 0.00000 -0.00276 -0.00391 1.07742 D54 -1.03771 0.00073 0.00000 -0.00792 -0.00682 -1.04453 D55 0.93419 -0.00051 0.00000 -0.05770 -0.05891 0.87528 D56 -1.04401 0.00205 0.00000 -0.00848 -0.01012 -1.05414 D57 3.12014 0.00083 0.00000 -0.01364 -0.01304 3.10710 D58 0.07289 -0.00030 0.00000 0.00765 0.00762 0.08051 D59 3.05210 -0.00018 0.00000 0.01611 0.01625 3.06835 D60 -2.88515 -0.00107 0.00000 -0.02388 -0.02408 -2.90923 D61 0.09406 -0.00095 0.00000 -0.01542 -0.01545 0.07861 D62 0.07603 0.00068 0.00000 0.09137 0.09086 0.16690 D63 1.98825 -0.00093 0.00000 -0.02150 -0.02173 1.96652 D64 -1.61983 -0.00140 0.00000 -0.01552 -0.01550 -1.63533 D65 -1.90063 0.00141 0.00000 0.11780 0.11814 -1.78249 D66 0.01159 -0.00020 0.00000 0.00492 0.00555 0.01714 D67 2.68670 -0.00066 0.00000 0.01091 0.01178 2.69848 D68 1.80849 0.00198 0.00000 0.11119 0.11076 1.91925 D69 -2.56248 0.00037 0.00000 -0.00168 -0.00183 -2.56431 D70 0.11263 -0.00009 0.00000 0.00430 0.00440 0.11703 D71 -2.04974 0.00171 0.00000 0.04985 0.05099 -1.99875 D72 1.04992 0.00235 0.00000 0.09296 0.09374 1.14366 D73 -0.05881 -0.00012 0.00000 0.00773 0.00770 -0.05110 D74 3.04085 0.00052 0.00000 0.05084 0.05045 3.09130 D75 2.54254 -0.00019 0.00000 0.03034 0.03079 2.57333 D76 -0.64099 0.00044 0.00000 0.07345 0.07354 -0.56745 D77 2.02988 -0.00179 0.00000 -0.05151 -0.05071 1.97917 D78 -1.07640 -0.00209 0.00000 -0.08009 -0.07967 -1.15606 D79 0.04211 -0.00056 0.00000 -0.02152 -0.02127 0.02084 D80 -3.06417 -0.00087 0.00000 -0.05010 -0.05023 -3.11439 D81 -2.65106 -0.00012 0.00000 -0.03450 -0.03368 -2.68474 D82 0.52586 -0.00043 0.00000 -0.06307 -0.06263 0.46322 D83 -0.07878 0.00034 0.00000 0.02575 0.02574 -0.05304 D84 3.03545 0.00036 0.00000 0.04709 0.04802 3.08347 D85 0.08513 -0.00021 0.00000 -0.02111 -0.02108 0.06406 D86 -3.02328 -0.00090 0.00000 -0.05551 -0.05490 -3.07817 Item Value Threshold Converged? Maximum Force 0.022173 0.000450 NO RMS Force 0.003051 0.000300 NO Maximum Displacement 0.320270 0.001800 NO RMS Displacement 0.077104 0.001200 NO Predicted change in Energy=-5.930619D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.384390 1.163623 1.586966 2 1 0 -3.468763 0.746002 0.546401 3 6 0 -2.660740 2.501801 1.548148 4 1 0 -2.764107 2.941185 0.514626 5 6 0 -4.743479 1.260299 2.185184 6 1 0 -5.347809 0.337657 2.184294 7 6 0 -3.242085 3.495259 2.495873 8 1 0 -2.580228 4.303806 2.847040 9 6 0 -4.625896 3.638707 2.526683 10 6 0 -5.399551 2.485963 2.314618 11 6 0 -4.004984 1.207678 4.214176 12 6 0 -3.090611 2.274056 4.301583 13 1 0 -5.098516 4.578433 2.848576 14 1 0 -6.496870 2.511013 2.392513 15 6 0 -3.679024 3.280851 5.227639 16 6 0 -5.175513 1.564741 5.069836 17 8 0 -4.932125 2.777266 5.700220 18 8 0 -3.333332 4.380182 5.634036 19 8 0 -6.249690 1.044129 5.323111 20 1 0 -1.562989 2.366065 1.728911 21 1 0 -2.768366 0.421756 2.165724 22 1 0 -2.011069 2.205607 4.144029 23 1 0 -3.744428 0.152488 4.078912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124412 0.000000 3 C 1.521807 2.176977 0.000000 4 H 2.166654 2.305727 1.127790 0.000000 5 C 1.488065 2.138928 2.506979 3.087727 0.000000 6 H 2.212247 2.525916 3.508353 4.030095 1.102942 7 C 2.506569 3.377904 1.491007 2.112061 2.710306 8 H 3.477817 4.329019 2.222797 2.707528 3.792183 9 C 2.924115 3.691641 2.472230 2.828634 2.405675 10 C 2.517725 3.143564 2.844084 3.223781 1.396222 11 C 2.699873 3.735405 3.254144 4.269835 2.159851 12 C 2.947629 4.071774 2.796080 3.859108 2.870335 13 H 4.023781 4.758532 3.456337 3.684749 3.402375 14 H 3.485957 3.961417 3.927967 4.200599 2.163712 15 C 4.221844 5.327632 3.896470 4.812997 3.804239 16 C 3.936928 4.903549 4.427692 5.334737 2.932671 17 O 4.681686 5.729686 4.740756 5.622949 3.833048 18 O 5.169877 6.253769 4.546996 5.348185 4.859708 19 O 4.709884 5.535286 5.408855 6.234552 3.487404 20 H 2.187125 2.766751 1.120784 1.802203 3.398003 21 H 1.124639 1.793850 2.172458 3.012253 2.145834 22 H 3.083880 4.147077 2.692286 3.778982 3.492385 23 H 2.713268 3.592616 3.619175 4.630551 2.410717 6 7 8 9 10 6 H 0.000000 7 C 3.808097 0.000000 8 H 4.881503 1.102326 0.000000 9 C 3.396368 1.391567 2.174797 0.000000 10 C 2.152877 2.388764 3.396559 1.404398 0.000000 11 C 2.584673 2.961015 3.672193 3.023750 2.680887 12 C 3.650684 2.185148 2.548739 2.714708 3.053546 13 H 4.299720 2.178073 2.533219 1.100032 2.180405 14 H 2.467219 3.401919 4.331373 2.188662 1.100365 15 C 4.550734 2.774785 2.814434 2.884405 3.475306 16 C 3.140346 3.753709 4.379361 3.327317 2.913773 17 O 4.299560 3.693181 4.000297 3.302603 3.430109 18 O 5.683382 3.261822 2.887965 3.446178 4.344636 19 O 3.341356 4.800729 5.497397 4.145907 3.442768 20 H 4.318179 2.163949 2.457607 3.411372 3.882865 21 H 2.580880 3.127272 3.945872 3.732222 3.347575 22 H 4.296932 2.427966 2.531514 3.392182 3.860979 23 H 2.488914 3.732624 4.484007 3.916647 3.361142 11 12 13 14 15 11 C 0.000000 12 C 1.407438 0.000000 13 H 3.797718 3.384237 0.000000 14 H 3.350616 3.911942 2.537245 0.000000 15 C 2.330537 1.489108 3.059185 4.070730 0.000000 16 C 1.493247 2.332414 3.744631 3.132007 2.282414 17 O 2.351919 2.366553 3.376945 3.668820 1.430801 18 O 3.540042 2.504018 3.303628 4.899921 1.221961 19 O 2.509021 3.540624 4.465403 3.286525 3.408865 20 H 3.671750 2.993450 4.318354 4.980418 4.189933 21 H 2.518542 2.845480 4.813923 4.279973 4.287079 22 H 2.230803 1.093124 4.103758 4.825297 2.261069 23 H 1.095268 2.231169 4.789183 3.997814 3.333243 16 17 18 19 20 16 C 0.000000 17 O 1.388105 0.000000 18 O 3.411547 2.264919 0.000000 19 O 1.220263 2.209514 4.441966 0.000000 20 H 4.985402 5.224123 4.737170 6.052351 0.000000 21 H 3.941401 4.766859 5.293157 4.740892 2.328965 22 H 3.358799 3.358733 2.949114 4.550293 2.461569 23 H 2.241516 3.305862 4.523362 2.935880 3.896294 21 22 23 21 H 0.000000 22 H 2.769353 0.000000 23 H 2.164600 2.687764 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.346370 -0.703998 -0.672155 2 1 0 -3.344659 -1.206723 -0.549736 3 6 0 -2.470505 0.776024 -0.340460 4 1 0 -3.365384 0.924630 0.329627 5 6 0 -1.341707 -1.402344 0.174782 6 1 0 -1.248796 -2.491799 0.030081 7 6 0 -1.287838 1.297834 0.402585 8 1 0 -1.080899 2.377841 0.325877 9 6 0 -0.805207 0.550745 1.472812 10 6 0 -0.882065 -0.847839 1.370896 11 6 0 0.331208 -0.734633 -1.017054 12 6 0 0.236842 0.669567 -1.031116 13 1 0 -0.252559 1.022086 2.298940 14 1 0 -0.458353 -1.502257 2.147433 15 6 0 1.402735 1.194629 -0.267934 16 6 0 1.546362 -1.082800 -0.222091 17 8 0 2.191833 0.083013 0.166606 18 8 0 1.792687 2.309238 0.046349 19 8 0 2.070263 -2.123017 0.141940 20 1 0 -2.662274 1.376851 -1.266953 21 1 0 -2.074577 -0.822825 -1.756969 22 1 0 -0.260917 1.269619 -1.797337 23 1 0 0.009426 -1.404403 -1.821713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2620569 0.8536506 0.6489070 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 468.4027074864 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 -0.010992 -0.006900 -0.006255 Ang= -1.65 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) = -0.482274509422E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-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 0.003708874 -0.000718009 0.000732860 2 1 -0.001055092 0.001734845 -0.000472391 3 6 -0.000140540 0.000227756 -0.000307813 4 1 0.000897750 -0.000201079 0.000101230 5 6 -0.006983748 0.003612106 0.000449629 6 1 0.001540904 -0.000980378 0.000636013 7 6 0.000569618 0.001331419 0.000145342 8 1 -0.000803153 0.000389775 -0.001240595 9 6 -0.003527230 -0.005446439 -0.001587590 10 6 0.005025385 0.000129715 -0.001352030 11 6 0.002361990 -0.002611559 0.002100717 12 6 -0.001833792 0.000670929 0.003519240 13 1 0.000060831 -0.000418505 0.000183082 14 1 0.000403276 0.001697528 0.001583163 15 6 -0.005525518 -0.002145722 0.002676112 16 6 -0.000005774 -0.007847171 -0.006216064 17 8 0.015913210 0.023194260 0.001566853 18 8 -0.004783104 -0.007578344 -0.000120828 19 8 -0.003296873 -0.005274031 -0.000165672 20 1 -0.000786271 -0.001119402 0.001491346 21 1 0.000261956 -0.000601935 -0.001021008 22 1 -0.000898693 0.001097182 -0.000393472 23 1 -0.001104006 0.000857058 -0.002308125 ------------------------------------------------------------------- Cartesian Forces: Max 0.023194260 RMS 0.004292085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015193939 RMS 0.002135268 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08267 0.00050 0.00464 0.00635 0.00932 Eigenvalues --- 0.01294 0.01502 0.01771 0.02255 0.02463 Eigenvalues --- 0.02508 0.03473 0.03487 0.03515 0.03611 Eigenvalues --- 0.03804 0.03870 0.03965 0.04255 0.04637 Eigenvalues --- 0.04828 0.05052 0.05334 0.05724 0.06708 Eigenvalues --- 0.07073 0.07147 0.07602 0.08363 0.09169 Eigenvalues --- 0.09613 0.10075 0.10891 0.12182 0.13567 Eigenvalues --- 0.14237 0.14657 0.17794 0.18604 0.26954 Eigenvalues --- 0.31207 0.33530 0.36825 0.38897 0.39299 Eigenvalues --- 0.39484 0.40214 0.40401 0.40633 0.41675 Eigenvalues --- 0.41889 0.42694 0.43548 0.44602 0.45749 Eigenvalues --- 0.48200 0.56836 0.78286 0.88678 0.93280 Eigenvalues --- 0.95312 1.13634 1.25395 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 R12 1 0.58290 0.56178 0.18677 -0.13723 -0.13421 D75 D76 D29 D44 D82 1 0.12349 0.11811 0.11542 -0.11416 -0.10756 RFO step: Lambda0=2.765334662D-05 Lambda=-3.62599308D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04070513 RMS(Int)= 0.00103745 Iteration 2 RMS(Cart)= 0.00126085 RMS(Int)= 0.00025929 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00025929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12483 -0.00013 0.00000 0.00057 0.00057 2.12540 R2 2.87580 -0.00116 0.00000 -0.00223 -0.00211 2.87369 R3 2.81203 0.00243 0.00000 0.01267 0.01265 2.82468 R4 2.12526 0.00002 0.00000 -0.00143 -0.00143 2.12383 R5 2.13121 -0.00025 0.00000 -0.00141 -0.00141 2.12981 R6 2.81760 -0.00028 0.00000 -0.00088 -0.00075 2.81684 R7 2.11798 -0.00039 0.00000 0.00058 0.00058 2.11855 R8 2.08426 -0.00002 0.00000 -0.00091 -0.00091 2.08335 R9 2.63848 -0.00266 0.00000 -0.00077 -0.00075 2.63773 R10 4.08153 -0.00019 0.00000 -0.01010 -0.01004 4.07149 R11 2.08309 -0.00059 0.00000 -0.00037 -0.00037 2.08272 R12 2.62968 0.00000 0.00000 0.00829 0.00827 2.63795 R13 4.12933 0.00064 0.00000 -0.04846 -0.04860 4.08073 R14 2.65393 -0.00486 0.00000 -0.00965 -0.00966 2.64427 R15 2.07876 -0.00033 0.00000 0.00068 0.00068 2.07944 R16 2.07939 -0.00025 0.00000 0.00036 0.00036 2.07974 R17 2.65967 -0.00039 0.00000 0.00367 0.00343 2.66311 R18 2.82183 -0.00142 0.00000 -0.00424 -0.00432 2.81751 R19 2.06976 -0.00080 0.00000 -0.00287 -0.00287 2.06689 R20 2.81401 -0.00135 0.00000 -0.00041 -0.00041 2.81359 R21 2.06571 -0.00090 0.00000 -0.00057 -0.00057 2.06513 R22 2.70382 -0.01452 0.00000 -0.04670 -0.04657 2.65725 R23 2.30917 -0.00821 0.00000 -0.00317 -0.00317 2.30600 R24 2.62314 0.01519 0.00000 0.04272 0.04280 2.66594 R25 2.30596 0.00512 0.00000 0.00058 0.00058 2.30654 A1 1.91630 -0.00023 0.00000 -0.00549 -0.00508 1.91122 A2 1.90459 0.00000 0.00000 -0.00955 -0.00913 1.89546 A3 1.84662 0.00016 0.00000 0.00550 0.00531 1.85193 A4 1.96864 -0.00051 0.00000 0.00901 0.00778 1.97642 A5 1.90997 0.00025 0.00000 0.00226 0.00260 1.91257 A6 1.91373 0.00037 0.00000 -0.00200 -0.00170 1.91203 A7 1.89904 -0.00025 0.00000 0.00284 0.00309 1.90212 A8 1.96523 0.00005 0.00000 0.00768 0.00658 1.97181 A9 1.93386 -0.00030 0.00000 -0.00963 -0.00927 1.92459 A10 1.86207 -0.00005 0.00000 0.00323 0.00345 1.86553 A11 1.85955 0.00028 0.00000 0.00118 0.00103 1.86058 A12 1.93914 0.00027 0.00000 -0.00491 -0.00450 1.93463 A13 2.03282 -0.00042 0.00000 -0.01125 -0.01089 2.02193 A14 2.12171 -0.00045 0.00000 -0.00769 -0.00804 2.11367 A15 1.63463 -0.00044 0.00000 0.00239 0.00208 1.63671 A16 2.06798 0.00105 0.00000 0.01953 0.01954 2.08752 A17 1.73932 -0.00016 0.00000 -0.00653 -0.00649 1.73282 A18 1.66591 0.00009 0.00000 0.00166 0.00183 1.66774 A19 2.04554 0.00007 0.00000 -0.00480 -0.00453 2.04102 A20 2.06064 -0.00066 0.00000 0.00567 0.00534 2.06598 A21 1.69699 0.00035 0.00000 -0.00883 -0.00912 1.68787 A22 2.11111 0.00055 0.00000 -0.00947 -0.00966 2.10146 A23 1.67604 0.00007 0.00000 0.02036 0.02053 1.69658 A24 1.67926 -0.00030 0.00000 0.01033 0.01045 1.68970 A25 2.04863 0.00100 0.00000 0.00870 0.00838 2.05701 A26 2.11974 -0.00045 0.00000 -0.00498 -0.00482 2.11492 A27 2.10447 -0.00058 0.00000 -0.00499 -0.00488 2.09959 A28 2.06654 0.00096 0.00000 -0.00164 -0.00193 2.06461 A29 2.08879 0.00146 0.00000 0.01739 0.01745 2.10624 A30 2.11762 -0.00245 0.00000 -0.01766 -0.01752 2.10011 A31 1.83591 0.00072 0.00000 0.01802 0.01756 1.85347 A32 1.83843 -0.00052 0.00000 -0.02709 -0.02654 1.81189 A33 1.55959 -0.00066 0.00000 -0.01426 -0.01418 1.54541 A34 1.86764 -0.00114 0.00000 -0.00196 -0.00196 1.86569 A35 2.19329 0.00078 0.00000 0.00822 0.00825 2.20154 A36 2.08015 0.00069 0.00000 0.00659 0.00619 2.08634 A37 1.90401 -0.00094 0.00000 -0.00773 -0.00796 1.89605 A38 1.67967 0.00045 0.00000 0.01324 0.01335 1.69302 A39 1.55514 -0.00014 0.00000 0.00503 0.00514 1.56029 A40 1.86939 0.00092 0.00000 -0.00086 -0.00092 1.86847 A41 2.19593 0.00027 0.00000 0.00463 0.00451 2.20044 A42 2.12023 -0.00095 0.00000 -0.00903 -0.00885 2.11138 A43 1.88968 0.00419 0.00000 0.01451 0.01400 1.90368 A44 2.35082 0.00191 0.00000 0.00345 0.00365 2.35447 A45 2.04267 -0.00610 0.00000 -0.01788 -0.01767 2.02500 A46 1.90885 -0.00256 0.00000 -0.00696 -0.00758 1.90127 A47 2.35598 -0.00262 0.00000 -0.00330 -0.00306 2.35292 A48 2.01835 0.00517 0.00000 0.01025 0.01049 2.02885 A49 1.88705 -0.00138 0.00000 -0.00095 -0.00154 1.88551 D1 0.40267 -0.00067 0.00000 -0.10614 -0.10615 0.29651 D2 2.46316 -0.00086 0.00000 -0.09560 -0.09574 2.36741 D3 -1.63621 -0.00069 0.00000 -0.10375 -0.10392 -1.74013 D4 -1.72552 -0.00015 0.00000 -0.09611 -0.09609 -1.82161 D5 0.33497 -0.00033 0.00000 -0.08558 -0.08568 0.24929 D6 2.51879 -0.00017 0.00000 -0.09372 -0.09386 2.42493 D7 2.42231 -0.00046 0.00000 -0.10134 -0.10116 2.32114 D8 -1.80039 -0.00064 0.00000 -0.09080 -0.09076 -1.89114 D9 0.38343 -0.00048 0.00000 -0.09894 -0.09893 0.28450 D10 0.94030 0.00114 0.00000 0.08099 0.08113 1.02143 D11 -1.82838 0.00042 0.00000 0.07512 0.07517 -1.75321 D12 2.73248 0.00065 0.00000 0.07287 0.07298 2.80546 D13 3.07508 0.00050 0.00000 0.07322 0.07332 -3.13479 D14 0.30640 -0.00023 0.00000 0.06735 0.06736 0.37376 D15 -1.41592 0.00001 0.00000 0.06509 0.06517 -1.35076 D16 -1.07486 0.00074 0.00000 0.08087 0.08081 -0.99405 D17 2.43965 0.00001 0.00000 0.07500 0.07485 2.51450 D18 0.71732 0.00025 0.00000 0.07274 0.07266 0.78998 D19 2.71260 0.00081 0.00000 0.08447 0.08451 2.79710 D20 -0.80680 0.00082 0.00000 0.05878 0.05885 -0.74795 D21 0.95648 0.00052 0.00000 0.06703 0.06697 1.02346 D22 -1.48846 0.00051 0.00000 0.09448 0.09443 -1.39404 D23 1.27533 0.00052 0.00000 0.06879 0.06876 1.34409 D24 3.03861 0.00022 0.00000 0.07704 0.07689 3.11550 D25 0.53166 0.00096 0.00000 0.09519 0.09528 0.62694 D26 -2.98774 0.00097 0.00000 0.06950 0.06962 -2.91811 D27 -1.22446 0.00067 0.00000 0.07775 0.07775 -1.14671 D28 -0.55213 0.00042 0.00000 -0.00596 -0.00579 -0.55792 D29 2.74060 0.00089 0.00000 0.00963 0.00993 2.75053 D30 2.96961 -0.00001 0.00000 -0.00549 -0.00546 2.96415 D31 -0.02085 0.00046 0.00000 0.01010 0.01026 -0.01058 D32 1.15288 -0.00013 0.00000 -0.00346 -0.00362 1.14926 D33 -1.83757 0.00035 0.00000 0.01213 0.01210 -1.82547 D34 0.98073 0.00079 0.00000 0.02458 0.02421 1.00494 D35 2.95078 -0.00040 0.00000 0.01871 0.01808 2.96886 D36 -1.23503 0.00005 0.00000 0.01721 0.01697 -1.21807 D37 3.03399 0.00023 0.00000 0.01250 0.01246 3.04645 D38 -1.27914 -0.00096 0.00000 0.00663 0.00633 -1.27282 D39 0.81823 -0.00051 0.00000 0.00513 0.00522 0.82345 D40 -1.15222 0.00130 0.00000 0.03178 0.03179 -1.12044 D41 0.81783 0.00012 0.00000 0.02591 0.02565 0.84348 D42 2.91520 0.00056 0.00000 0.02441 0.02454 2.93974 D43 0.60509 0.00006 0.00000 0.00642 0.00631 0.61140 D44 -2.68977 -0.00019 0.00000 -0.00339 -0.00349 -2.69326 D45 -2.92910 -0.00005 0.00000 -0.01905 -0.01896 -2.94806 D46 0.05923 -0.00030 0.00000 -0.02887 -0.02876 0.03047 D47 -1.16863 -0.00003 0.00000 0.00952 0.00969 -1.15894 D48 1.81970 -0.00028 0.00000 -0.00030 -0.00011 1.81959 D49 -1.20861 0.00022 0.00000 0.01534 0.01570 -1.19291 D50 -3.13803 -0.00073 0.00000 0.01275 0.01326 -3.12477 D51 1.02321 0.00022 0.00000 0.02059 0.02078 1.04400 D52 3.00684 0.00007 0.00000 0.01783 0.01801 3.02485 D53 1.07742 -0.00088 0.00000 0.01524 0.01557 1.09299 D54 -1.04453 0.00007 0.00000 0.02309 0.02310 -1.02143 D55 0.87528 -0.00045 0.00000 0.02157 0.02151 0.89679 D56 -1.05414 -0.00140 0.00000 0.01897 0.01906 -1.03508 D57 3.10710 -0.00045 0.00000 0.02682 0.02659 3.13369 D58 0.08051 -0.00033 0.00000 -0.02946 -0.02940 0.05111 D59 3.06835 -0.00045 0.00000 -0.04212 -0.04190 3.02645 D60 -2.90923 -0.00009 0.00000 -0.01972 -0.01968 -2.92891 D61 0.07861 -0.00021 0.00000 -0.03238 -0.03218 0.04643 D62 0.16690 -0.00104 0.00000 -0.03489 -0.03503 0.13187 D63 1.96652 -0.00051 0.00000 -0.02336 -0.02351 1.94301 D64 -1.63533 -0.00021 0.00000 -0.03770 -0.03771 -1.67304 D65 -1.78249 -0.00030 0.00000 -0.01149 -0.01196 -1.79445 D66 0.01714 0.00023 0.00000 0.00004 -0.00044 0.01670 D67 2.69848 0.00053 0.00000 -0.01431 -0.01464 2.68384 D68 1.91925 -0.00101 0.00000 -0.03597 -0.03624 1.88302 D69 -2.56431 -0.00047 0.00000 -0.02444 -0.02472 -2.58903 D70 0.11703 -0.00018 0.00000 -0.03879 -0.03892 0.07811 D71 -1.99875 0.00025 0.00000 0.02776 0.02767 -1.97108 D72 1.14366 0.00014 0.00000 0.04654 0.04666 1.19031 D73 -0.05110 0.00036 0.00000 0.03538 0.03508 -0.01603 D74 3.09130 0.00025 0.00000 0.05416 0.05407 -3.13781 D75 2.57333 0.00110 0.00000 0.05885 0.05847 2.63180 D76 -0.56745 0.00099 0.00000 0.07763 0.07746 -0.48999 D77 1.97917 -0.00088 0.00000 -0.03630 -0.03679 1.94238 D78 -1.15606 -0.00062 0.00000 -0.05274 -0.05295 -1.20901 D79 0.02084 -0.00027 0.00000 -0.03277 -0.03305 -0.01221 D80 -3.11439 -0.00001 0.00000 -0.04922 -0.04921 3.11959 D81 -2.68474 -0.00091 0.00000 -0.02342 -0.02385 -2.70859 D82 0.46322 -0.00064 0.00000 -0.03987 -0.04001 0.42321 D83 -0.05304 0.00054 0.00000 0.05517 0.05513 0.00209 D84 3.08347 0.00036 0.00000 0.06836 0.06793 -3.13178 D85 0.06406 -0.00051 0.00000 -0.05581 -0.05571 0.00835 D86 -3.07817 -0.00043 0.00000 -0.07055 -0.07073 3.13428 Item Value Threshold Converged? Maximum Force 0.015194 0.000450 NO RMS Force 0.002135 0.000300 NO Maximum Displacement 0.178057 0.001800 NO RMS Displacement 0.040643 0.001200 NO Predicted change in Energy=-2.274275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.409332 1.161159 1.564206 2 1 0 -3.534396 0.809432 0.503249 3 6 0 -2.646542 2.476644 1.576429 4 1 0 -2.670529 2.923981 0.542240 5 6 0 -4.760058 1.256674 2.197231 6 1 0 -5.348319 0.324496 2.217655 7 6 0 -3.241304 3.485578 2.498506 8 1 0 -2.589350 4.314122 2.819687 9 6 0 -4.629503 3.631396 2.515875 10 6 0 -5.409768 2.485107 2.328231 11 6 0 -3.978913 1.218766 4.204821 12 6 0 -3.085253 2.304315 4.299448 13 1 0 -5.098995 4.578713 2.820882 14 1 0 -6.503432 2.532625 2.441629 15 6 0 -3.700917 3.297633 5.221982 16 6 0 -5.158935 1.553782 5.052337 17 8 0 -4.948283 2.812600 5.653366 18 8 0 -3.365681 4.383341 5.666888 19 8 0 -6.204030 0.989481 5.333633 20 1 0 -1.567665 2.297756 1.823134 21 1 0 -2.804658 0.370247 2.085685 22 1 0 -2.001942 2.259832 4.162634 23 1 0 -3.706758 0.170889 4.049347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124715 0.000000 3 C 1.520690 2.172463 0.000000 4 H 2.167438 2.284535 1.127046 0.000000 5 C 1.494759 2.138188 2.518069 3.144048 0.000000 6 H 2.210582 2.542571 3.513191 4.090831 1.102463 7 C 2.510791 3.350926 1.490608 2.113800 2.713926 8 H 3.491387 4.306025 2.219299 2.669429 3.800976 9 C 2.914887 3.635025 2.479545 2.869365 2.399560 10 C 2.517602 3.107325 2.863685 3.299364 1.395827 11 C 2.701960 3.750572 3.204047 4.246661 2.154540 12 C 2.982177 4.104575 2.763512 3.830483 2.884760 13 H 4.014209 4.693279 3.461485 3.718574 3.397023 14 H 3.496319 3.942320 3.953138 4.295577 2.174198 15 C 4.246041 5.337163 3.882754 4.806381 3.799528 16 C 3.922030 4.887472 4.386995 5.330158 2.898104 17 O 4.670852 5.703987 4.693857 5.596801 3.794892 18 O 5.216930 6.282074 4.569956 5.373545 4.874306 19 O 4.695571 5.521954 5.383675 6.259822 3.463159 20 H 2.179595 2.797362 1.121089 1.802542 3.378635 21 H 1.123882 1.797082 2.172844 2.986933 2.149833 22 H 3.152722 4.224118 2.674130 3.741037 3.532186 23 H 2.691657 3.607250 3.543428 4.577454 2.391381 6 7 8 9 10 6 H 0.000000 7 C 3.809308 0.000000 8 H 4.887890 1.102129 0.000000 9 C 3.397237 1.395945 2.172704 0.000000 10 C 2.164311 2.394196 3.397291 1.399287 0.000000 11 C 2.573678 2.931555 3.664794 3.016055 2.678162 12 C 3.657186 2.159427 2.544590 2.706840 3.053154 13 H 4.303999 2.179424 2.523555 1.100391 2.173125 14 H 2.502056 3.398946 4.317024 2.173573 1.100553 15 C 4.536458 2.768373 2.835463 2.880396 3.457479 16 C 3.095550 3.732452 4.382576 3.321207 2.889816 17 O 4.260845 3.649633 3.981064 3.258204 3.372943 18 O 5.683509 3.295465 2.951954 3.477290 4.350656 19 O 3.299055 4.800645 5.517162 4.171164 3.449665 20 H 4.282843 2.160582 2.470363 3.410768 3.879688 21 H 2.547493 3.172754 4.017371 3.761677 3.364232 22 H 4.327436 2.409937 2.523621 3.390734 3.876733 23 H 2.464429 3.689026 4.463972 3.895908 3.349340 11 12 13 14 15 11 C 0.000000 12 C 1.409255 0.000000 13 H 3.802514 3.378491 0.000000 14 H 3.347875 3.897123 2.510528 0.000000 15 C 2.331005 1.488889 3.059586 4.021155 0.000000 16 C 1.490962 2.330300 3.759413 3.095416 2.279388 17 O 2.361835 2.358459 3.341382 3.579403 1.406155 18 O 3.539523 2.504172 3.338008 4.865483 1.220281 19 O 2.505580 3.539081 4.518585 3.291599 3.406700 20 H 3.556792 2.904350 4.320713 4.979909 4.135539 21 H 2.567021 2.952981 4.849297 4.299245 4.382833 22 H 2.234729 1.092822 4.095027 4.826975 2.255164 23 H 1.093749 2.236141 4.782923 3.997991 3.339406 16 17 18 19 20 16 C 0.000000 17 O 1.410756 0.000000 18 O 3.405853 2.229807 0.000000 19 O 1.220568 2.236714 4.436842 0.000000 20 H 4.886560 5.134620 4.728315 5.960794 0.000000 21 H 3.967921 4.825822 5.407835 4.742188 2.305293 22 H 3.355097 3.347948 2.938001 4.543409 2.379768 23 H 2.242141 3.330600 4.525209 2.925038 3.749041 21 22 23 21 H 0.000000 22 H 2.920377 0.000000 23 H 2.170137 2.698687 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.372810 -0.690901 -0.634737 2 1 0 -3.377603 -1.151903 -0.427730 3 6 0 -2.438458 0.806433 -0.377482 4 1 0 -3.353093 1.032405 0.241074 5 6 0 -1.347229 -1.388303 0.199601 6 1 0 -1.258535 -2.475918 0.042597 7 6 0 -1.263562 1.318062 0.383942 8 1 0 -1.062042 2.399930 0.323611 9 6 0 -0.801282 0.572794 1.470006 10 6 0 -0.875417 -0.821934 1.384908 11 6 0 0.301478 -0.725648 -1.018881 12 6 0 0.245550 0.682488 -1.023805 13 1 0 -0.254699 1.050231 2.297146 14 1 0 -0.425234 -1.451147 2.167624 15 6 0 1.425450 1.169061 -0.257076 16 6 0 1.505573 -1.108725 -0.227442 17 8 0 2.159062 0.063267 0.208008 18 8 0 1.872366 2.267456 0.030815 19 8 0 2.025620 -2.166343 0.090021 20 1 0 -2.560095 1.361593 -1.343838 21 1 0 -2.162451 -0.877281 -1.722911 22 1 0 -0.223168 1.305219 -1.789813 23 1 0 -0.055212 -1.388140 -1.812709 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617090 0.8577933 0.6509035 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 468.7657713904 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001892 -0.001286 0.008827 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503820134156E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001748093 -0.000749227 0.001283505 2 1 -0.000839794 0.001041423 -0.000116451 3 6 0.000082839 0.000619078 -0.000272135 4 1 0.000667358 -0.000116881 -0.000057573 5 6 0.000754769 0.001399375 0.000728874 6 1 0.000252332 -0.000042938 0.000365559 7 6 -0.001287906 -0.000147367 0.001224481 8 1 -0.000295535 0.000209252 -0.000596206 9 6 -0.001266382 -0.002848748 -0.000896164 10 6 0.003252870 0.001362843 -0.000786485 11 6 -0.000645484 -0.001680060 -0.000154605 12 6 0.000386942 0.002585877 -0.000780571 13 1 0.000390607 -0.000024962 -0.000092944 14 1 0.000193931 -0.000212535 0.000271815 15 6 0.001399694 -0.001166041 -0.000268907 16 6 0.000301738 0.000582753 0.000763707 17 8 -0.003030089 -0.002283766 -0.000506851 18 8 0.001149617 0.001669961 0.000219661 19 8 0.000767360 0.000675179 -0.000249932 20 1 -0.000302036 -0.000353519 0.001011465 21 1 -0.000044023 -0.000466881 -0.000746810 22 1 -0.000220740 -0.000114615 0.000081352 23 1 0.000080025 0.000061800 -0.000424784 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252870 RMS 0.001050373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002697882 RMS 0.000520727 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.08290 -0.00138 0.00475 0.00753 0.00931 Eigenvalues --- 0.01296 0.01506 0.01769 0.02252 0.02464 Eigenvalues --- 0.02508 0.03470 0.03497 0.03518 0.03612 Eigenvalues --- 0.03806 0.03868 0.03970 0.04255 0.04634 Eigenvalues --- 0.04824 0.05036 0.05339 0.05733 0.06693 Eigenvalues --- 0.07080 0.07150 0.07593 0.08369 0.09165 Eigenvalues --- 0.09618 0.10072 0.10888 0.12184 0.13578 Eigenvalues --- 0.14256 0.14641 0.17963 0.18620 0.26964 Eigenvalues --- 0.31449 0.33647 0.36840 0.38899 0.39304 Eigenvalues --- 0.39486 0.40215 0.40400 0.40633 0.41671 Eigenvalues --- 0.41879 0.42682 0.43392 0.44619 0.45768 Eigenvalues --- 0.48271 0.56900 0.78306 0.88591 0.93277 Eigenvalues --- 0.95287 1.13482 1.25369 Eigenvectors required to have negative eigenvalues: R13 R10 R14 D69 R12 1 -0.58429 -0.56150 -0.18746 0.13566 0.13375 D75 D29 D44 D76 D67 1 -0.12012 -0.11474 0.11390 -0.11385 -0.10796 RFO step: Lambda0=2.756058720D-05 Lambda=-2.81513017D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08416230 RMS(Int)= 0.00793548 Iteration 2 RMS(Cart)= 0.00744209 RMS(Int)= 0.00106297 Iteration 3 RMS(Cart)= 0.00007310 RMS(Int)= 0.00106047 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00106047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12540 -0.00012 0.00000 0.00267 0.00267 2.12807 R2 2.87369 0.00014 0.00000 0.00714 0.00697 2.88066 R3 2.82468 -0.00228 0.00000 -0.02292 -0.02269 2.80199 R4 2.12383 -0.00004 0.00000 -0.00243 -0.00243 2.12140 R5 2.12981 -0.00001 0.00000 -0.00153 -0.00153 2.12828 R6 2.81684 -0.00043 0.00000 0.00242 0.00204 2.81888 R7 2.11855 -0.00001 0.00000 0.00202 0.00202 2.12057 R8 2.08335 -0.00009 0.00000 0.00101 0.00101 2.08436 R9 2.63773 -0.00152 0.00000 -0.01093 -0.01080 2.62693 R10 4.07149 -0.00084 0.00000 0.00440 0.00442 4.07591 R11 2.08272 -0.00019 0.00000 -0.00123 -0.00123 2.08149 R12 2.63795 -0.00110 0.00000 -0.01670 -0.01633 2.62162 R13 4.08073 -0.00077 0.00000 0.06559 0.06537 4.14610 R14 2.64427 -0.00270 0.00000 -0.00703 -0.00650 2.63777 R15 2.07944 -0.00021 0.00000 0.00034 0.00034 2.07978 R16 2.07974 -0.00017 0.00000 0.00084 0.00084 2.08058 R17 2.66311 0.00100 0.00000 -0.00315 -0.00404 2.65907 R18 2.81751 -0.00027 0.00000 0.00138 0.00129 2.81880 R19 2.06689 0.00002 0.00000 -0.00087 -0.00087 2.06602 R20 2.81359 -0.00044 0.00000 -0.00372 -0.00394 2.80965 R21 2.06513 -0.00022 0.00000 -0.00112 -0.00112 2.06402 R22 2.65725 0.00235 0.00000 0.03254 0.03293 2.69018 R23 2.30600 0.00188 0.00000 0.00479 0.00479 2.31078 R24 2.66594 -0.00152 0.00000 -0.02329 -0.02282 2.64312 R25 2.30654 -0.00103 0.00000 -0.00198 -0.00198 2.30456 A1 1.91122 -0.00018 0.00000 -0.01057 -0.00884 1.90238 A2 1.89546 -0.00017 0.00000 -0.02186 -0.01997 1.87549 A3 1.85193 0.00013 0.00000 0.00670 0.00592 1.85786 A4 1.97642 0.00001 0.00000 0.01067 0.00479 1.98121 A5 1.91257 0.00027 0.00000 0.00504 0.00657 1.91914 A6 1.91203 -0.00005 0.00000 0.00952 0.01105 1.92307 A7 1.90212 -0.00005 0.00000 -0.00126 0.00074 1.90287 A8 1.97181 -0.00030 0.00000 0.01647 0.00996 1.98177 A9 1.92459 0.00014 0.00000 -0.00858 -0.00683 1.91776 A10 1.86553 0.00005 0.00000 0.00495 0.00657 1.87209 A11 1.86058 0.00007 0.00000 0.00092 -0.00004 1.86053 A12 1.93463 0.00010 0.00000 -0.01269 -0.01039 1.92424 A13 2.02193 -0.00020 0.00000 0.00658 0.00775 2.02969 A14 2.11367 -0.00022 0.00000 -0.01375 -0.01562 2.09804 A15 1.63671 0.00019 0.00000 0.01356 0.01264 1.64935 A16 2.08752 0.00035 0.00000 -0.00088 -0.00036 2.08716 A17 1.73282 -0.00026 0.00000 -0.02555 -0.02499 1.70783 A18 1.66774 0.00022 0.00000 0.03226 0.03266 1.70040 A19 2.04102 0.00013 0.00000 -0.00629 -0.00515 2.03587 A20 2.06598 -0.00045 0.00000 0.02450 0.02263 2.08861 A21 1.68787 -0.00007 0.00000 -0.04689 -0.04801 1.63986 A22 2.10146 0.00024 0.00000 -0.00385 -0.00376 2.09770 A23 1.69658 -0.00007 0.00000 0.00702 0.00742 1.70400 A24 1.68970 0.00033 0.00000 0.00378 0.00453 1.69423 A25 2.05701 0.00011 0.00000 0.00340 0.00208 2.05909 A26 2.11492 -0.00042 0.00000 -0.01340 -0.01282 2.10210 A27 2.09959 0.00030 0.00000 0.00787 0.00850 2.10809 A28 2.06461 0.00081 0.00000 0.00733 0.00580 2.07041 A29 2.10624 -0.00057 0.00000 -0.01497 -0.01420 2.09204 A30 2.10011 -0.00025 0.00000 0.00699 0.00773 2.10783 A31 1.85347 -0.00029 0.00000 0.01585 0.01346 1.86693 A32 1.81189 -0.00001 0.00000 -0.04918 -0.04764 1.76425 A33 1.54541 0.00005 0.00000 0.00497 0.00574 1.55115 A34 1.86569 -0.00013 0.00000 -0.00283 -0.00256 1.86312 A35 2.20154 0.00030 0.00000 -0.00154 -0.00185 2.19970 A36 2.08634 -0.00002 0.00000 0.01797 0.01781 2.10415 A37 1.89605 -0.00029 0.00000 -0.01007 -0.01244 1.88361 A38 1.69302 0.00024 0.00000 0.04212 0.04294 1.73596 A39 1.56029 0.00014 0.00000 -0.03061 -0.02986 1.53043 A40 1.86847 -0.00002 0.00000 0.00625 0.00672 1.87519 A41 2.20044 0.00003 0.00000 -0.00579 -0.00660 2.19384 A42 2.11138 -0.00005 0.00000 0.00194 0.00235 2.11373 A43 1.90368 -0.00037 0.00000 -0.01023 -0.01082 1.89286 A44 2.35447 -0.00072 0.00000 -0.00535 -0.00512 2.34935 A45 2.02500 0.00109 0.00000 0.01572 0.01595 2.04094 A46 1.90127 0.00069 0.00000 0.00823 0.00769 1.90897 A47 2.35292 -0.00014 0.00000 -0.00129 -0.00129 2.35163 A48 2.02885 -0.00055 0.00000 -0.00637 -0.00639 2.02246 A49 1.88551 -0.00017 0.00000 -0.00142 -0.00129 1.88422 D1 0.29651 -0.00048 0.00000 -0.24616 -0.24614 0.05038 D2 2.36741 -0.00064 0.00000 -0.23054 -0.23105 2.13636 D3 -1.74013 -0.00062 0.00000 -0.24164 -0.24263 -1.98277 D4 -1.82161 -0.00014 0.00000 -0.21778 -0.21760 -2.03921 D5 0.24929 -0.00030 0.00000 -0.20216 -0.20251 0.04678 D6 2.42493 -0.00028 0.00000 -0.21325 -0.21409 2.21084 D7 2.32114 -0.00028 0.00000 -0.24124 -0.24035 2.08080 D8 -1.89114 -0.00044 0.00000 -0.22562 -0.22526 -2.11641 D9 0.28450 -0.00042 0.00000 -0.23672 -0.23685 0.04765 D10 1.02143 0.00036 0.00000 0.14721 0.14765 1.16909 D11 -1.75321 0.00047 0.00000 0.17078 0.17074 -1.58247 D12 2.80546 0.00013 0.00000 0.12654 0.12734 2.93281 D13 -3.13479 0.00001 0.00000 0.12519 0.12551 -3.00928 D14 0.37376 0.00012 0.00000 0.14876 0.14860 0.52235 D15 -1.35076 -0.00022 0.00000 0.10452 0.10520 -1.24556 D16 -0.99405 0.00033 0.00000 0.14617 0.14582 -0.84823 D17 2.51450 0.00044 0.00000 0.16974 0.16890 2.68340 D18 0.78998 0.00010 0.00000 0.12549 0.12551 0.91549 D19 2.79710 0.00047 0.00000 0.11734 0.11690 2.91400 D20 -0.74795 0.00031 0.00000 0.15313 0.15320 -0.59475 D21 1.02346 0.00055 0.00000 0.13618 0.13504 1.15850 D22 -1.39404 0.00026 0.00000 0.12883 0.12829 -1.26575 D23 1.34409 0.00011 0.00000 0.16462 0.16459 1.50869 D24 3.11550 0.00035 0.00000 0.14767 0.14644 -3.02125 D25 0.62694 0.00043 0.00000 0.12613 0.12652 0.75347 D26 -2.91811 0.00027 0.00000 0.16192 0.16283 -2.75529 D27 -1.14671 0.00051 0.00000 0.14497 0.14467 -1.00204 D28 -0.55792 -0.00019 0.00000 -0.02334 -0.02249 -0.58041 D29 2.75053 -0.00014 0.00000 -0.01961 -0.01882 2.73172 D30 2.96415 0.00005 0.00000 -0.00029 -0.00016 2.96399 D31 -0.01058 0.00010 0.00000 0.00344 0.00351 -0.00708 D32 1.14926 0.00013 0.00000 0.01028 0.00937 1.15864 D33 -1.82547 0.00018 0.00000 0.01401 0.01304 -1.81243 D34 1.00494 0.00054 0.00000 0.08762 0.08645 1.09138 D35 2.96886 0.00027 0.00000 0.07012 0.06889 3.03774 D36 -1.21807 0.00026 0.00000 0.08452 0.08367 -1.13440 D37 3.04645 0.00034 0.00000 0.09329 0.09303 3.13948 D38 -1.27282 0.00007 0.00000 0.07579 0.07547 -1.19735 D39 0.82345 0.00006 0.00000 0.09019 0.09025 0.91369 D40 -1.12044 0.00070 0.00000 0.09501 0.09506 -1.02538 D41 0.84348 0.00044 0.00000 0.07752 0.07750 0.92098 D42 2.93974 0.00043 0.00000 0.09191 0.09228 3.03202 D43 0.61140 0.00011 0.00000 -0.02181 -0.02282 0.58857 D44 -2.69326 0.00006 0.00000 -0.03583 -0.03674 -2.73001 D45 -2.94806 -0.00008 0.00000 0.01500 0.01475 -2.93331 D46 0.03047 -0.00014 0.00000 0.00097 0.00083 0.03130 D47 -1.15894 0.00011 0.00000 0.02473 0.02543 -1.13351 D48 1.81959 0.00005 0.00000 0.01071 0.01151 1.83110 D49 -1.19291 0.00005 0.00000 0.05976 0.06142 -1.13148 D50 -3.12477 0.00005 0.00000 0.03843 0.03997 -3.08480 D51 1.04400 0.00007 0.00000 0.03807 0.03970 1.08369 D52 3.02485 -0.00005 0.00000 0.07452 0.07485 3.09970 D53 1.09299 -0.00005 0.00000 0.05320 0.05340 1.14639 D54 -1.02143 -0.00003 0.00000 0.05283 0.05313 -0.96831 D55 0.89679 -0.00035 0.00000 0.07610 0.07603 0.97282 D56 -1.03508 -0.00036 0.00000 0.05478 0.05458 -0.98050 D57 3.13369 -0.00034 0.00000 0.05441 0.05431 -3.09519 D58 0.05111 -0.00016 0.00000 -0.04154 -0.04171 0.00940 D59 3.02645 -0.00024 0.00000 -0.04743 -0.04758 2.97887 D60 -2.92891 -0.00003 0.00000 -0.02557 -0.02566 -2.95457 D61 0.04643 -0.00012 0.00000 -0.03146 -0.03154 0.01489 D62 0.13187 -0.00014 0.00000 -0.10026 -0.09974 0.03213 D63 1.94301 0.00001 0.00000 -0.05412 -0.05344 1.88957 D64 -1.67304 -0.00009 0.00000 -0.04781 -0.04678 -1.71982 D65 -1.79445 0.00005 0.00000 -0.05047 -0.05073 -1.84517 D66 0.01670 0.00020 0.00000 -0.00432 -0.00443 0.01227 D67 2.68384 0.00010 0.00000 0.00198 0.00223 2.68606 D68 1.88302 -0.00018 0.00000 -0.08180 -0.08225 1.80076 D69 -2.58903 -0.00003 0.00000 -0.03565 -0.03596 -2.62498 D70 0.07811 -0.00013 0.00000 -0.02934 -0.02930 0.04882 D71 -1.97108 0.00030 0.00000 -0.00451 -0.00345 -1.97454 D72 1.19031 0.00008 0.00000 -0.04329 -0.04241 1.14791 D73 -0.01603 -0.00008 0.00000 -0.00894 -0.00924 -0.02526 D74 -3.13781 -0.00030 0.00000 -0.04771 -0.04819 3.09718 D75 2.63180 0.00025 0.00000 0.01337 0.01349 2.64529 D76 -0.48999 0.00004 0.00000 -0.02541 -0.02546 -0.51545 D77 1.94238 -0.00049 0.00000 0.02308 0.02176 1.96414 D78 -1.20901 -0.00014 0.00000 0.04273 0.04159 -1.16741 D79 -0.01221 -0.00026 0.00000 0.01630 0.01643 0.00422 D80 3.11959 0.00008 0.00000 0.03595 0.03626 -3.12733 D81 -2.70859 -0.00019 0.00000 0.01301 0.01316 -2.69543 D82 0.42321 0.00015 0.00000 0.03266 0.03299 0.45621 D83 0.00209 0.00022 0.00000 -0.02190 -0.02217 -0.02008 D84 -3.13178 -0.00005 0.00000 -0.03729 -0.03791 3.11349 D85 0.00835 -0.00009 0.00000 0.01917 0.01953 0.02788 D86 3.13428 0.00009 0.00000 0.04986 0.05031 -3.09860 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.364377 0.001800 NO RMS Displacement 0.086740 0.001200 NO Predicted change in Energy=-2.711529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.476257 1.161452 1.533273 2 1 0 -3.694837 0.942689 0.450440 3 6 0 -2.624618 2.422583 1.622661 4 1 0 -2.477709 2.840562 0.587229 5 6 0 -4.777204 1.275116 2.235532 6 1 0 -5.373776 0.350498 2.311607 7 6 0 -3.239651 3.499482 2.451610 8 1 0 -2.585357 4.338832 2.735596 9 6 0 -4.618182 3.654852 2.462678 10 6 0 -5.407207 2.509386 2.345479 11 6 0 -3.908723 1.228634 4.209286 12 6 0 -3.081089 2.361168 4.320520 13 1 0 -5.067984 4.624152 2.726114 14 1 0 -6.496150 2.557209 2.500755 15 6 0 -3.751265 3.313820 5.244592 16 6 0 -5.108533 1.488114 5.056708 17 8 0 -4.975440 2.732725 5.680835 18 8 0 -3.484253 4.428401 5.670840 19 8 0 -6.138863 0.880713 5.294854 20 1 0 -1.604057 2.166966 2.012989 21 1 0 -2.900059 0.281381 1.925314 22 1 0 -1.997393 2.374389 4.184885 23 1 0 -3.575956 0.205444 4.015301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126127 0.000000 3 C 1.524379 2.170152 0.000000 4 H 2.170601 2.258768 1.126236 0.000000 5 C 1.482751 2.113902 2.515139 3.233450 0.000000 6 H 2.205455 2.575553 3.510849 4.190597 1.102998 7 C 2.523036 3.278578 1.491688 2.119115 2.712668 8 H 3.512126 4.241070 2.216343 2.621428 3.800081 9 C 2.895658 3.501071 2.489661 2.960068 2.395836 10 C 2.491019 2.996319 2.876248 3.432649 1.390113 11 C 2.711565 3.775769 3.124912 4.214903 2.156878 12 C 3.060101 4.167288 2.736893 3.812000 2.898877 13 H 3.993339 4.540638 3.469085 3.803360 3.397243 14 H 3.464666 3.828553 3.972145 4.459791 2.160758 15 C 4.299094 5.348770 3.896412 4.851489 3.776679 16 C 3.896874 4.849096 4.340017 5.359719 2.848539 17 O 4.681742 5.674610 4.700141 5.674073 3.746202 18 O 5.271858 6.280694 4.598917 5.420099 4.839036 19 O 4.617118 5.426366 5.311524 6.277483 3.371812 20 H 2.178604 2.883014 1.122158 1.802717 3.303602 21 H 1.122597 1.801181 2.179958 2.918605 2.146490 22 H 3.269450 4.344786 2.638319 3.659392 3.568715 23 H 2.661645 3.642238 3.397864 4.461129 2.398911 6 7 8 9 10 6 H 0.000000 7 C 3.806599 0.000000 8 H 4.884861 1.101479 0.000000 9 C 3.393009 1.387303 2.162103 0.000000 10 C 2.159413 2.385341 3.385543 1.395847 0.000000 11 C 2.553172 2.948531 3.687329 3.072540 2.712850 12 C 3.651704 2.194020 2.582419 2.736393 3.055091 13 H 4.304584 2.164033 2.498987 1.100573 2.175359 14 H 2.482956 3.390440 4.303909 2.175554 1.100997 15 C 4.473950 2.845517 2.950432 2.933751 3.434256 16 C 2.983304 3.784819 4.458763 3.415287 2.912552 17 O 4.145524 3.745500 4.119042 3.366672 3.370593 18 O 5.611064 3.359488 3.071106 3.489481 4.293995 19 O 3.125100 4.831917 5.579946 4.246121 3.447711 20 H 4.195177 2.154798 2.490405 3.391308 3.832982 21 H 2.504651 3.278489 4.149519 3.823744 3.380287 22 H 4.359504 2.411074 2.511011 3.387346 3.876657 23 H 2.481083 3.661819 4.438899 3.923683 3.383775 11 12 13 14 15 11 C 0.000000 12 C 1.407120 0.000000 13 H 3.882425 3.407489 0.000000 14 H 3.373272 3.874612 2.522439 0.000000 15 C 2.333378 1.486805 3.129450 3.954175 0.000000 16 C 1.491643 2.326956 3.907434 3.098602 2.282691 17 O 2.359158 2.361583 3.509478 3.529345 1.423581 18 O 3.543279 2.501871 3.349319 4.756293 1.222814 19 O 2.504602 3.534269 4.664605 3.278000 3.409276 20 H 3.318987 2.746641 4.306402 4.931812 4.045867 21 H 2.670435 3.177311 4.919435 4.294461 4.575790 22 H 2.228572 1.092231 4.076515 4.807133 2.254235 23 H 1.093289 2.232756 4.838711 4.043783 3.347221 16 17 18 19 20 16 C 0.000000 17 O 1.398679 0.000000 18 O 3.414781 2.258109 0.000000 19 O 1.219520 2.220919 4.446843 0.000000 20 H 4.691100 5.013920 4.693518 5.743653 0.000000 21 H 4.017362 4.941683 5.618544 4.711990 2.289703 22 H 3.350336 3.351870 2.939010 4.540361 2.216951 23 H 2.253567 3.334622 4.536803 2.943083 3.427128 21 22 23 21 H 0.000000 22 H 3.209541 0.000000 23 H 2.197874 2.687925 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375288 -0.757366 -0.563201 2 1 0 -3.358176 -1.161381 -0.190554 3 6 0 -2.406876 0.765179 -0.495442 4 1 0 -3.383995 1.092272 -0.040848 5 6 0 -1.303295 -1.364166 0.262134 6 1 0 -1.154591 -2.451079 0.147620 7 6 0 -1.314493 1.347447 0.336901 8 1 0 -1.149652 2.432776 0.246640 9 6 0 -0.868235 0.665014 1.459287 10 6 0 -0.868914 -0.730295 1.420552 11 6 0 0.295444 -0.710345 -1.029637 12 6 0 0.277306 0.696652 -1.025584 13 1 0 -0.373187 1.205490 2.280308 14 1 0 -0.386207 -1.316146 2.218027 15 6 0 1.462409 1.155364 -0.253765 16 6 0 1.490543 -1.127115 -0.240308 17 8 0 2.181057 0.009999 0.191510 18 8 0 1.910400 2.248148 0.063095 19 8 0 1.959978 -2.198216 0.105528 20 1 0 -2.376042 1.193988 -1.531980 21 1 0 -2.278436 -1.091510 -1.630531 22 1 0 -0.178341 1.330358 -1.789633 23 1 0 -0.104460 -1.356425 -1.815727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2534299 0.8558134 0.6500208 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 468.3009973444 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.013182 0.003465 0.002939 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.508857310175E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005208744 0.000341444 -0.002954518 2 1 0.000355139 -0.000071461 -0.000338315 3 6 0.000121139 0.000198633 0.000765322 4 1 0.000215754 -0.000032924 0.000116673 5 6 -0.005493899 -0.001427454 -0.000160217 6 1 0.000165959 -0.000270396 0.000256073 7 6 0.003668614 -0.000757706 -0.002648339 8 1 0.000529472 0.000029773 -0.000131026 9 6 0.000562902 0.003038143 0.002225554 10 6 -0.005137145 -0.002969680 0.000266024 11 6 0.001893703 0.002972293 0.003553383 12 6 -0.000041550 -0.003073758 0.001957053 13 1 -0.001005040 -0.000183413 -0.000164247 14 1 -0.000138984 0.001299133 0.000200133 15 6 -0.005140883 0.001298105 0.001695472 16 6 0.000777051 -0.002179008 -0.004088498 17 8 0.010377180 0.013103180 0.000238387 18 8 -0.003821186 -0.008263520 -0.000799746 19 8 -0.002904259 -0.004261803 0.001064266 20 1 -0.000023668 0.000155852 -0.000096878 21 1 0.000330315 -0.000097999 -0.000352638 22 1 0.000187857 0.001028687 0.000116386 23 1 -0.000687216 0.000123877 -0.000720304 ------------------------------------------------------------------- Cartesian Forces: Max 0.013103180 RMS 0.003016251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010210426 RMS 0.001599469 Search for a saddle point. Step number 40 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 16 17 20 21 36 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 --- -0.07878 0.00113 0.00331 0.00865 0.00996 Eigenvalues --- 0.01214 0.01422 0.01794 0.02239 0.02366 Eigenvalues --- 0.02490 0.03420 0.03493 0.03510 0.03652 Eigenvalues --- 0.03809 0.03914 0.04005 0.04246 0.04588 Eigenvalues --- 0.04785 0.04993 0.05311 0.05679 0.06656 Eigenvalues --- 0.07044 0.07142 0.07531 0.08341 0.09144 Eigenvalues --- 0.09639 0.10025 0.10933 0.12206 0.13569 Eigenvalues --- 0.14291 0.14574 0.18171 0.18581 0.26900 Eigenvalues --- 0.31989 0.34154 0.36882 0.38906 0.39384 Eigenvalues --- 0.39473 0.40216 0.40415 0.40631 0.41673 Eigenvalues --- 0.41890 0.42827 0.43480 0.44704 0.45801 Eigenvalues --- 0.48338 0.57071 0.78329 0.88704 0.93302 Eigenvalues --- 0.95388 1.13605 1.25479 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.57223 -0.56823 -0.17917 0.13634 0.13025 D75 D44 D29 D76 D67 1 -0.12393 0.12081 -0.12031 -0.11953 -0.11633 RFO step: Lambda0=1.251712188D-04 Lambda=-1.49747175D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02583115 RMS(Int)= 0.00042732 Iteration 2 RMS(Cart)= 0.00053974 RMS(Int)= 0.00010600 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00010600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12807 0.00027 0.00000 -0.00020 -0.00020 2.12787 R2 2.88066 0.00038 0.00000 -0.00440 -0.00431 2.87635 R3 2.80199 0.00686 0.00000 0.02013 0.02004 2.82203 R4 2.12140 0.00012 0.00000 0.00005 0.00005 2.12145 R5 2.12828 -0.00009 0.00000 -0.00027 -0.00027 2.12800 R6 2.81888 -0.00017 0.00000 -0.00276 -0.00260 2.81628 R7 2.12057 -0.00009 0.00000 0.00086 0.00086 2.12143 R8 2.08436 0.00015 0.00000 -0.00102 -0.00102 2.08335 R9 2.62693 0.00160 0.00000 0.00918 0.00925 2.63619 R10 4.07591 0.00214 0.00000 0.00015 0.00011 4.07601 R11 2.08149 0.00030 0.00000 0.00183 0.00183 2.08332 R12 2.62162 0.00329 0.00000 0.01361 0.01356 2.63519 R13 4.14610 0.00118 0.00000 -0.06174 -0.06177 4.08433 R14 2.63777 0.00334 0.00000 0.00514 0.00517 2.64294 R15 2.07978 0.00021 0.00000 0.00047 0.00047 2.08025 R16 2.08058 0.00022 0.00000 -0.00073 -0.00073 2.07985 R17 2.65907 -0.00172 0.00000 0.00357 0.00343 2.66250 R18 2.81880 -0.00063 0.00000 -0.00653 -0.00661 2.81219 R19 2.06602 -0.00020 0.00000 0.00015 0.00015 2.06617 R20 2.80965 -0.00047 0.00000 0.00127 0.00133 2.81098 R21 2.06402 0.00018 0.00000 0.00157 0.00157 2.06559 R22 2.69018 -0.01021 0.00000 -0.03179 -0.03172 2.65846 R23 2.31078 -0.00865 0.00000 -0.00544 -0.00544 2.30534 R24 2.64312 0.00697 0.00000 0.02273 0.02271 2.66583 R25 2.30456 0.00478 0.00000 0.00227 0.00227 2.30683 A1 1.90238 0.00028 0.00000 0.00487 0.00497 1.90734 A2 1.87549 0.00024 0.00000 0.00075 0.00083 1.87633 A3 1.85786 -0.00019 0.00000 -0.00126 -0.00131 1.85655 A4 1.98121 -0.00026 0.00000 0.00042 0.00008 1.98129 A5 1.91914 -0.00048 0.00000 -0.00252 -0.00243 1.91672 A6 1.92307 0.00042 0.00000 -0.00217 -0.00207 1.92101 A7 1.90287 -0.00010 0.00000 0.00283 0.00283 1.90570 A8 1.98177 0.00052 0.00000 0.00071 0.00065 1.98242 A9 1.91776 -0.00007 0.00000 0.00069 0.00071 1.91847 A10 1.87209 -0.00006 0.00000 0.00361 0.00362 1.87571 A11 1.86053 -0.00002 0.00000 -0.00261 -0.00261 1.85792 A12 1.92424 -0.00030 0.00000 -0.00527 -0.00526 1.91898 A13 2.02969 0.00038 0.00000 0.00458 0.00470 2.03439 A14 2.09804 0.00019 0.00000 -0.00593 -0.00602 2.09203 A15 1.64935 -0.00054 0.00000 0.00652 0.00633 1.65568 A16 2.08716 -0.00038 0.00000 0.00118 0.00115 2.08831 A17 1.70783 0.00058 0.00000 0.00191 0.00193 1.70975 A18 1.70040 -0.00050 0.00000 -0.00770 -0.00758 1.69282 A19 2.03587 -0.00042 0.00000 -0.00820 -0.00828 2.02758 A20 2.08861 0.00062 0.00000 0.00241 0.00229 2.09091 A21 1.63986 0.00075 0.00000 0.01729 0.01733 1.65719 A22 2.09770 -0.00012 0.00000 -0.00128 -0.00128 2.09642 A23 1.70400 0.00013 0.00000 0.00497 0.00505 1.70905 A24 1.69423 -0.00105 0.00000 -0.00279 -0.00287 1.69136 A25 2.05909 0.00063 0.00000 0.00360 0.00352 2.06261 A26 2.10210 0.00074 0.00000 0.00821 0.00825 2.11035 A27 2.10809 -0.00133 0.00000 -0.01158 -0.01155 2.09655 A28 2.07041 -0.00148 0.00000 -0.00906 -0.00902 2.06139 A29 2.09204 0.00206 0.00000 0.01583 0.01580 2.10784 A30 2.10783 -0.00060 0.00000 -0.00730 -0.00731 2.10052 A31 1.86693 0.00092 0.00000 0.01029 0.01011 1.87704 A32 1.76425 -0.00054 0.00000 -0.01245 -0.01230 1.75195 A33 1.55115 -0.00030 0.00000 -0.00523 -0.00512 1.54603 A34 1.86312 0.00012 0.00000 0.00592 0.00593 1.86905 A35 2.19970 -0.00040 0.00000 -0.00130 -0.00129 2.19841 A36 2.10415 0.00024 0.00000 -0.00135 -0.00144 2.10272 A37 1.88361 0.00023 0.00000 -0.00473 -0.00486 1.87875 A38 1.73596 0.00016 0.00000 0.00785 0.00798 1.74394 A39 1.53043 -0.00044 0.00000 0.01704 0.01702 1.54745 A40 1.87519 -0.00044 0.00000 -0.00924 -0.00934 1.86585 A41 2.19384 0.00045 0.00000 0.00737 0.00729 2.20112 A42 2.11373 0.00005 0.00000 -0.00821 -0.00826 2.10547 A43 1.89286 0.00270 0.00000 0.01235 0.01218 1.90504 A44 2.34935 0.00190 0.00000 0.00462 0.00463 2.35397 A45 2.04094 -0.00460 0.00000 -0.01682 -0.01680 2.02414 A46 1.90897 -0.00224 0.00000 -0.00805 -0.00847 1.90050 A47 2.35163 -0.00078 0.00000 0.00095 0.00102 2.35265 A48 2.02246 0.00303 0.00000 0.00749 0.00756 2.03001 A49 1.88422 -0.00014 0.00000 0.00028 0.00000 1.88422 D1 0.05038 0.00016 0.00000 -0.03648 -0.03650 0.01388 D2 2.13636 0.00036 0.00000 -0.02949 -0.02951 2.10685 D3 -1.98277 0.00029 0.00000 -0.03536 -0.03539 -2.01815 D4 -2.03921 -0.00017 0.00000 -0.04110 -0.04110 -2.08030 D5 0.04678 0.00002 0.00000 -0.03410 -0.03410 0.01267 D6 2.21084 -0.00005 0.00000 -0.03997 -0.03998 2.17086 D7 2.08080 -0.00017 0.00000 -0.03662 -0.03659 2.04421 D8 -2.11641 0.00002 0.00000 -0.02962 -0.02960 -2.14600 D9 0.04765 -0.00005 0.00000 -0.03550 -0.03547 0.01218 D10 1.16909 0.00027 0.00000 0.02943 0.02946 1.19855 D11 -1.58247 -0.00017 0.00000 0.02956 0.02957 -1.55289 D12 2.93281 0.00071 0.00000 0.03578 0.03581 2.96862 D13 -3.00928 0.00063 0.00000 0.03632 0.03634 -2.97294 D14 0.52235 0.00020 0.00000 0.03645 0.03645 0.55880 D15 -1.24556 0.00107 0.00000 0.04267 0.04269 -1.20287 D16 -0.84823 0.00014 0.00000 0.03164 0.03163 -0.81660 D17 2.68340 -0.00030 0.00000 0.03177 0.03174 2.71514 D18 0.91549 0.00058 0.00000 0.03800 0.03798 0.95346 D19 2.91400 0.00007 0.00000 0.03891 0.03887 2.95287 D20 -0.59475 0.00027 0.00000 0.01816 0.01819 -0.57657 D21 1.15850 -0.00040 0.00000 0.02558 0.02559 1.18409 D22 -1.26575 0.00022 0.00000 0.04538 0.04534 -1.22041 D23 1.50869 0.00042 0.00000 0.02463 0.02465 1.53334 D24 -3.02125 -0.00025 0.00000 0.03205 0.03206 -2.98919 D25 0.75347 0.00001 0.00000 0.04154 0.04151 0.79497 D26 -2.75529 0.00021 0.00000 0.02079 0.02082 -2.73447 D27 -1.00204 -0.00046 0.00000 0.02821 0.02823 -0.97381 D28 -0.58041 0.00047 0.00000 -0.01338 -0.01331 -0.59372 D29 2.73172 0.00064 0.00000 -0.00919 -0.00910 2.72262 D30 2.96399 -0.00015 0.00000 -0.01393 -0.01392 2.95007 D31 -0.00708 0.00002 0.00000 -0.00973 -0.00970 -0.01678 D32 1.15864 -0.00043 0.00000 -0.01177 -0.01184 1.14680 D33 -1.81243 -0.00026 0.00000 -0.00758 -0.00762 -1.82005 D34 1.09138 -0.00089 0.00000 0.00917 0.00902 1.10041 D35 3.03774 -0.00067 0.00000 0.01402 0.01380 3.05154 D36 -1.13440 -0.00054 0.00000 0.01033 0.01019 -1.12421 D37 3.13948 -0.00051 0.00000 0.01543 0.01541 -3.12829 D38 -1.19735 -0.00029 0.00000 0.02029 0.02018 -1.17716 D39 0.91369 -0.00017 0.00000 0.01659 0.01658 0.93027 D40 -1.02538 -0.00089 0.00000 0.01525 0.01523 -1.01014 D41 0.92098 -0.00067 0.00000 0.02011 0.02000 0.94099 D42 3.03202 -0.00054 0.00000 0.01642 0.01640 3.04842 D43 0.58857 -0.00001 0.00000 0.00398 0.00399 0.59257 D44 -2.73001 0.00012 0.00000 0.00420 0.00422 -2.72578 D45 -2.93331 0.00014 0.00000 -0.01893 -0.01895 -2.95225 D46 0.03130 0.00027 0.00000 -0.01871 -0.01872 0.01258 D47 -1.13351 -0.00040 0.00000 -0.01511 -0.01509 -1.14860 D48 1.83110 -0.00026 0.00000 -0.01490 -0.01486 1.81623 D49 -1.13148 -0.00025 0.00000 0.01930 0.01934 -1.11214 D50 -3.08480 0.00010 0.00000 0.02762 0.02778 -3.05701 D51 1.08369 0.00011 0.00000 0.03264 0.03259 1.11629 D52 3.09970 0.00003 0.00000 0.02369 0.02363 3.12334 D53 1.14639 0.00037 0.00000 0.03201 0.03208 1.17847 D54 -0.96831 0.00039 0.00000 0.03702 0.03689 -0.93142 D55 0.97282 0.00036 0.00000 0.02453 0.02448 0.99730 D56 -0.98050 0.00071 0.00000 0.03285 0.03293 -0.94757 D57 -3.09519 0.00072 0.00000 0.03786 0.03774 -3.05745 D58 0.00940 0.00019 0.00000 -0.00383 -0.00383 0.00557 D59 2.97887 0.00028 0.00000 -0.00573 -0.00569 2.97318 D60 -2.95457 -0.00016 0.00000 -0.00615 -0.00614 -2.96071 D61 0.01489 -0.00007 0.00000 -0.00805 -0.00800 0.00689 D62 0.03213 -0.00047 0.00000 -0.02452 -0.02470 0.00743 D63 1.88957 -0.00038 0.00000 -0.02159 -0.02169 1.86787 D64 -1.71982 -0.00028 0.00000 -0.04657 -0.04669 -1.76651 D65 -1.84517 -0.00030 0.00000 -0.01723 -0.01753 -1.86271 D66 0.01227 -0.00020 0.00000 -0.01430 -0.01453 -0.00226 D67 2.68606 -0.00011 0.00000 -0.03928 -0.03953 2.64654 D68 1.80076 -0.00031 0.00000 -0.02375 -0.02394 1.77683 D69 -2.62498 -0.00021 0.00000 -0.02082 -0.02093 -2.64591 D70 0.04882 -0.00012 0.00000 -0.04580 -0.04593 0.00289 D71 -1.97454 -0.00048 0.00000 0.02783 0.02789 -1.94665 D72 1.14791 0.00011 0.00000 0.05548 0.05563 1.20354 D73 -0.02526 0.00035 0.00000 0.03606 0.03592 0.01066 D74 3.09718 0.00094 0.00000 0.06371 0.06366 -3.12234 D75 2.64529 0.00014 0.00000 0.04200 0.04178 2.68708 D76 -0.51545 0.00073 0.00000 0.06965 0.06953 -0.44592 D77 1.96414 0.00029 0.00000 -0.01582 -0.01608 1.94806 D78 -1.16741 -0.00019 0.00000 -0.03573 -0.03584 -1.20325 D79 0.00422 0.00011 0.00000 -0.01101 -0.01109 -0.00688 D80 -3.12733 -0.00037 0.00000 -0.03091 -0.03085 3.12500 D81 -2.69543 -0.00012 0.00000 0.00754 0.00721 -2.68822 D82 0.45621 -0.00060 0.00000 -0.01237 -0.01255 0.44365 D83 -0.02008 0.00010 0.00000 0.03362 0.03365 0.01357 D84 3.11349 0.00052 0.00000 0.04962 0.04932 -3.12037 D85 0.02788 -0.00027 0.00000 -0.04295 -0.04282 -0.01495 D86 -3.09860 -0.00071 0.00000 -0.06474 -0.06474 3.11984 Item Value Threshold Converged? Maximum Force 0.010210 0.000450 NO RMS Force 0.001599 0.000300 NO Maximum Displacement 0.100791 0.001800 NO RMS Displacement 0.025841 0.001200 NO Predicted change in Energy=-7.520283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.488074 1.160748 1.511101 2 1 0 -3.723707 0.972271 0.426262 3 6 0 -2.618012 2.404191 1.627808 4 1 0 -2.441642 2.830267 0.600464 5 6 0 -4.786651 1.271468 2.240174 6 1 0 -5.382485 0.348144 2.328899 7 6 0 -3.225180 3.480771 2.460483 8 1 0 -2.563048 4.320825 2.727463 9 6 0 -4.609363 3.649427 2.473474 10 6 0 -5.414434 2.511796 2.356481 11 6 0 -3.896481 1.242522 4.204639 12 6 0 -3.079411 2.384770 4.317604 13 1 0 -5.058470 4.619348 2.736842 14 1 0 -6.500659 2.579949 2.520212 15 6 0 -3.780038 3.329422 5.228337 16 6 0 -5.099533 1.480321 5.047667 17 8 0 -4.997370 2.756715 5.639654 18 8 0 -3.531078 4.435738 5.678141 19 8 0 -6.097288 0.833777 5.324491 20 1 0 -1.608945 2.128105 2.035013 21 1 0 -2.919086 0.262803 1.871977 22 1 0 -1.991218 2.410903 4.217920 23 1 0 -3.552389 0.224288 4.003990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126021 0.000000 3 C 1.522097 2.171790 0.000000 4 H 2.170616 2.264108 1.126091 0.000000 5 C 1.493355 2.123593 2.522112 3.258461 0.000000 6 H 2.217637 2.600213 3.515846 4.218647 1.102460 7 C 2.520505 3.267898 1.490310 2.120556 2.714360 8 H 3.510171 4.225574 2.210373 2.600121 3.805317 9 C 2.894301 3.484628 2.496246 2.979632 2.395945 10 C 2.500172 2.992397 2.891801 3.467349 1.395009 11 C 2.725552 3.791968 3.102260 4.198519 2.156934 12 C 3.088963 4.189608 2.729152 3.797676 2.910297 13 H 3.991303 4.519021 3.477458 3.822658 3.395419 14 H 3.479670 3.831543 3.987759 4.497078 2.174481 15 C 4.313495 5.349698 3.894890 4.843312 3.765311 16 C 3.899516 4.848546 4.325150 5.353910 2.832584 17 O 4.676541 5.655610 4.677663 5.650716 3.715754 18 O 5.300154 6.294040 4.622344 5.435734 4.838252 19 O 4.632154 5.444788 5.313853 6.298107 3.379698 20 H 2.177474 2.897629 1.122612 1.801207 3.297535 21 H 1.122624 1.800237 2.176191 2.904577 2.154245 22 H 3.336216 4.409972 2.664883 3.669432 3.608911 23 H 2.663755 3.659094 3.357273 4.428190 2.393958 6 7 8 9 10 6 H 0.000000 7 C 3.805868 0.000000 8 H 4.887768 1.102446 0.000000 9 C 3.393684 1.394481 2.168568 0.000000 10 C 2.164063 2.396364 3.397148 1.398582 0.000000 11 C 2.554705 2.915901 3.665520 3.049315 2.707567 12 C 3.661549 2.161333 2.558023 2.709414 3.051961 13 H 4.302858 2.175704 2.513232 1.100821 2.170982 14 H 2.503571 3.397619 4.310265 2.173239 1.100608 15 C 4.456747 2.826975 2.952679 2.894729 3.404015 16 C 2.958646 3.769419 4.459323 3.401729 2.899239 17 O 4.112253 3.711070 4.105267 3.312428 3.318607 18 O 5.599424 3.370290 3.107536 3.471436 4.275746 19 O 3.117748 4.843358 5.603115 4.274354 3.477229 20 H 4.182612 2.150103 2.489542 3.392518 3.838268 21 H 2.506870 3.285628 4.162471 3.832501 3.394035 22 H 4.395915 2.399138 2.489227 3.381082 3.897889 23 H 2.484053 3.618585 4.403400 3.897596 3.378489 11 12 13 14 15 11 C 0.000000 12 C 1.408934 0.000000 13 H 3.861036 3.377695 0.000000 14 H 3.377535 3.869580 2.507187 0.000000 15 C 2.327374 1.487508 3.083156 3.911194 0.000000 16 C 1.488146 2.330647 3.898089 3.091984 2.278790 17 O 2.358814 2.358967 3.449559 3.467282 1.406795 18 O 3.535725 2.502305 3.319319 4.715387 1.219934 19 O 2.502937 3.539348 4.701662 3.328033 3.406925 20 H 3.274806 2.727337 4.312549 4.936441 4.044023 21 H 2.712280 3.241842 4.929954 4.314747 4.627153 22 H 2.235021 1.093062 4.059416 4.821395 2.250443 23 H 1.093371 2.233774 4.815652 4.055001 3.345550 16 17 18 19 20 16 C 0.000000 17 O 1.410698 0.000000 18 O 3.404708 2.229487 0.000000 19 O 1.220723 2.237596 4.436735 0.000000 20 H 4.656169 4.986984 4.721455 5.713245 0.000000 21 H 4.040013 4.973354 5.681092 4.727244 2.285258 22 H 3.349043 3.343331 2.933150 4.535597 2.234097 23 H 2.249563 3.343135 4.532057 2.931162 3.358328 21 22 23 21 H 0.000000 22 H 3.313415 0.000000 23 H 2.224418 2.695238 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.398289 -0.763444 -0.524074 2 1 0 -3.373552 -1.143585 -0.109010 3 6 0 -2.405743 0.758580 -0.511233 4 1 0 -3.379360 1.120277 -0.076116 5 6 0 -1.299500 -1.360917 0.291890 6 1 0 -1.143634 -2.447411 0.188675 7 6 0 -1.305272 1.353428 0.298794 8 1 0 -1.155299 2.440342 0.191488 9 6 0 -0.849874 0.693551 1.439737 10 6 0 -0.849942 -0.705030 1.438085 11 6 0 0.280769 -0.706243 -1.022081 12 6 0 0.273913 0.702670 -1.025611 13 1 0 -0.348227 1.245031 2.249692 14 1 0 -0.355183 -1.262146 2.248131 15 6 0 1.460962 1.142967 -0.244756 16 6 0 1.473160 -1.135789 -0.242163 17 8 0 2.153294 0.010203 0.220640 18 8 0 1.941646 2.223424 0.054901 19 8 0 1.962535 -2.213262 0.057385 20 1 0 -2.362359 1.150163 -1.562441 21 1 0 -2.338292 -1.134886 -1.581768 22 1 0 -0.149706 1.342928 -1.803686 23 1 0 -0.135294 -1.352268 -1.799901 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578999 0.8574099 0.6508471 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 468.5968544510 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003504 -0.002264 0.002267 Ang= 0.54 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) = -0.514615160866E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002023270 -0.000572962 0.000972994 2 1 -0.000022372 0.000303361 0.000108770 3 6 0.000328772 0.000211669 0.000053522 4 1 -0.000068718 -0.000086775 -0.000036545 5 6 0.000828345 0.001166651 -0.000218011 6 1 0.000554927 -0.000193262 -0.000371478 7 6 -0.001081830 -0.000113995 0.000619109 8 1 -0.000326771 0.000126676 -0.000005569 9 6 -0.000839060 -0.002007539 0.000324154 10 6 0.002530709 0.000893860 0.000398999 11 6 0.000307406 -0.001539703 -0.001549756 12 6 0.000520935 0.000418810 -0.001382339 13 1 0.000413420 0.000034045 -0.000355656 14 1 0.000144688 -0.000027708 -0.000163607 15 6 0.000310828 0.000369434 0.000080886 16 6 -0.000775277 0.000947482 0.000529326 17 8 -0.002119275 -0.002581553 0.000181332 18 8 0.001049843 0.002198641 0.000516234 19 8 0.000578918 0.000651896 -0.000019374 20 1 0.000038234 -0.000076769 -0.000140765 21 1 -0.000258047 -0.000065511 0.000005913 22 1 -0.000074314 -0.000061744 0.000165181 23 1 -0.000018090 0.000004995 0.000286680 ------------------------------------------------------------------- Cartesian Forces: Max 0.002581553 RMS 0.000851862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398461 RMS 0.000471509 Search for a saddle point. Step number 41 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 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 --- -0.07651 -0.00113 0.00290 0.00879 0.00968 Eigenvalues --- 0.01152 0.01417 0.01782 0.02231 0.02355 Eigenvalues --- 0.02477 0.03421 0.03498 0.03545 0.03696 Eigenvalues --- 0.03815 0.03915 0.03991 0.04252 0.04611 Eigenvalues --- 0.04774 0.04995 0.05317 0.05676 0.06700 Eigenvalues --- 0.07039 0.07128 0.07524 0.08328 0.09174 Eigenvalues --- 0.09674 0.09974 0.10932 0.12235 0.13659 Eigenvalues --- 0.14331 0.14575 0.18212 0.18611 0.26946 Eigenvalues --- 0.32546 0.34238 0.36868 0.38937 0.39408 Eigenvalues --- 0.39481 0.40217 0.40429 0.40632 0.41672 Eigenvalues --- 0.41885 0.42814 0.43441 0.44715 0.45827 Eigenvalues --- 0.48396 0.57606 0.78390 0.88679 0.93334 Eigenvalues --- 0.95299 1.13553 1.25615 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.57361 -0.56261 -0.17432 0.13763 0.13214 D44 D67 D75 D29 D43 1 0.12549 -0.11907 -0.11784 -0.11473 0.11427 RFO step: Lambda0=1.545893485D-05 Lambda=-1.15026126D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08411607 RMS(Int)= 0.00280181 Iteration 2 RMS(Cart)= 0.00390901 RMS(Int)= 0.00088841 Iteration 3 RMS(Cart)= 0.00000584 RMS(Int)= 0.00088840 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12787 -0.00015 0.00000 0.00097 0.00097 2.12884 R2 2.87635 0.00019 0.00000 0.00466 0.00493 2.88128 R3 2.82203 -0.00231 0.00000 -0.02064 -0.02030 2.80173 R4 2.12145 -0.00008 0.00000 -0.00127 -0.00127 2.12018 R5 2.12800 -0.00001 0.00000 0.00065 0.00065 2.12865 R6 2.81628 0.00011 0.00000 -0.00143 -0.00154 2.81474 R7 2.12143 0.00000 0.00000 -0.00038 -0.00038 2.12105 R8 2.08335 -0.00017 0.00000 0.00000 0.00000 2.08334 R9 2.63619 -0.00100 0.00000 -0.01476 -0.01490 2.62128 R10 4.07601 -0.00067 0.00000 0.05055 0.05031 4.12632 R11 2.08332 -0.00010 0.00000 -0.00127 -0.00127 2.08205 R12 2.63519 -0.00119 0.00000 -0.00830 -0.00794 2.62725 R13 4.08433 -0.00082 0.00000 -0.00288 -0.00298 4.08135 R14 2.64294 -0.00208 0.00000 -0.00865 -0.00842 2.63451 R15 2.08025 -0.00022 0.00000 -0.00017 -0.00017 2.08008 R16 2.07985 -0.00017 0.00000 0.00061 0.00061 2.08046 R17 2.66250 0.00065 0.00000 -0.00113 -0.00171 2.66079 R18 2.81219 0.00080 0.00000 -0.00869 -0.00865 2.80354 R19 2.06617 -0.00006 0.00000 -0.00406 -0.00406 2.06211 R20 2.81098 0.00137 0.00000 -0.00104 -0.00116 2.80982 R21 2.06559 -0.00009 0.00000 0.00057 0.00057 2.06616 R22 2.65846 0.00219 0.00000 0.01722 0.01726 2.67572 R23 2.30534 0.00240 0.00000 0.00398 0.00398 2.30932 R24 2.66583 -0.00103 0.00000 -0.01766 -0.01749 2.64834 R25 2.30683 -0.00082 0.00000 -0.00034 -0.00034 2.30649 A1 1.90734 -0.00023 0.00000 -0.00599 -0.00516 1.90218 A2 1.87633 -0.00001 0.00000 -0.00582 -0.00558 1.87074 A3 1.85655 0.00007 0.00000 0.00170 0.00155 1.85810 A4 1.98129 0.00006 0.00000 -0.00266 -0.00386 1.97743 A5 1.91672 0.00026 0.00000 0.00646 0.00629 1.92300 A6 1.92101 -0.00017 0.00000 0.00619 0.00662 1.92763 A7 1.90570 -0.00008 0.00000 -0.00929 -0.00835 1.89735 A8 1.98242 -0.00041 0.00000 0.00097 -0.00050 1.98192 A9 1.91847 0.00019 0.00000 0.00472 0.00465 1.92311 A10 1.87571 0.00015 0.00000 -0.00121 -0.00078 1.87494 A11 1.85792 -0.00007 0.00000 0.00109 0.00088 1.85880 A12 1.91898 0.00024 0.00000 0.00343 0.00385 1.92283 A13 2.03439 -0.00046 0.00000 0.00012 -0.00005 2.03434 A14 2.09203 0.00000 0.00000 -0.00585 -0.00573 2.08630 A15 1.65568 0.00038 0.00000 -0.02153 -0.02250 1.63317 A16 2.08831 0.00042 0.00000 0.00916 0.00932 2.09763 A17 1.70975 -0.00002 0.00000 -0.01882 -0.01755 1.69221 A18 1.69282 -0.00026 0.00000 0.03018 0.02935 1.72217 A19 2.02758 0.00020 0.00000 0.00810 0.00840 2.03599 A20 2.09091 -0.00022 0.00000 0.00676 0.00676 2.09767 A21 1.65719 0.00017 0.00000 0.00531 0.00404 1.66123 A22 2.09642 0.00000 0.00000 -0.00513 -0.00563 2.09079 A23 1.70905 -0.00008 0.00000 -0.01670 -0.01535 1.69369 A24 1.69136 -0.00003 0.00000 -0.01295 -0.01351 1.67785 A25 2.06261 0.00005 0.00000 -0.00111 -0.00136 2.06125 A26 2.11035 -0.00040 0.00000 -0.00728 -0.00729 2.10306 A27 2.09655 0.00039 0.00000 0.01187 0.01181 2.10836 A28 2.06139 0.00061 0.00000 0.00527 0.00458 2.06597 A29 2.10784 -0.00031 0.00000 -0.00114 -0.00084 2.10701 A30 2.10052 -0.00027 0.00000 -0.00139 -0.00123 2.09929 A31 1.87704 -0.00021 0.00000 -0.00544 -0.00951 1.86753 A32 1.75195 0.00007 0.00000 -0.04968 -0.04744 1.70451 A33 1.54603 0.00015 0.00000 -0.01544 -0.01374 1.53229 A34 1.86905 -0.00023 0.00000 -0.00001 -0.00068 1.86837 A35 2.19841 0.00023 0.00000 0.00579 0.00520 2.20361 A36 2.10272 0.00001 0.00000 0.02958 0.02833 2.13105 A37 1.87875 -0.00025 0.00000 0.00029 -0.00362 1.87513 A38 1.74394 0.00000 0.00000 0.04743 0.04877 1.79271 A39 1.54745 0.00022 0.00000 -0.01900 -0.01713 1.53032 A40 1.86585 0.00018 0.00000 -0.00053 -0.00006 1.86580 A41 2.20112 -0.00004 0.00000 -0.00522 -0.00543 2.19569 A42 2.10547 -0.00015 0.00000 -0.00610 -0.00651 2.09896 A43 1.90504 -0.00073 0.00000 -0.00475 -0.00534 1.89970 A44 2.35397 -0.00041 0.00000 -0.00639 -0.00610 2.34787 A45 2.02414 0.00114 0.00000 0.01114 0.01144 2.03558 A46 1.90050 0.00066 0.00000 0.00764 0.00722 1.90771 A47 2.35265 0.00000 0.00000 -0.00176 -0.00162 2.35102 A48 2.03001 -0.00066 0.00000 -0.00600 -0.00582 2.02419 A49 1.88422 0.00012 0.00000 -0.00315 -0.00350 1.88072 D1 0.01388 -0.00004 0.00000 -0.09087 -0.09084 -0.07697 D2 2.10685 -0.00017 0.00000 -0.09831 -0.09798 2.00887 D3 -2.01815 -0.00001 0.00000 -0.08951 -0.08971 -2.10786 D4 -2.08030 0.00009 0.00000 -0.07749 -0.07770 -2.15800 D5 0.01267 -0.00004 0.00000 -0.08494 -0.08484 -0.07216 D6 2.17086 0.00012 0.00000 -0.07613 -0.07656 2.09429 D7 2.04421 0.00007 0.00000 -0.08860 -0.08839 1.95581 D8 -2.14600 -0.00006 0.00000 -0.09604 -0.09553 -2.24153 D9 0.01218 0.00010 0.00000 -0.08724 -0.08726 -0.07508 D10 1.19855 0.00004 0.00000 0.08616 0.08624 1.28479 D11 -1.55289 0.00005 0.00000 0.07470 0.07436 -1.47854 D12 2.96862 0.00012 0.00000 0.05349 0.05464 3.02326 D13 -2.97294 -0.00022 0.00000 0.07288 0.07354 -2.89939 D14 0.55880 -0.00021 0.00000 0.06142 0.06166 0.62047 D15 -1.20287 -0.00013 0.00000 0.04021 0.04195 -1.16093 D16 -0.81660 0.00004 0.00000 0.08414 0.08406 -0.73254 D17 2.71514 0.00005 0.00000 0.07268 0.07218 2.78732 D18 0.95346 0.00012 0.00000 0.05147 0.05246 1.00593 D19 2.95287 0.00024 0.00000 0.04168 0.04090 2.99378 D20 -0.57657 0.00018 0.00000 0.06689 0.06666 -0.50990 D21 1.18409 0.00020 0.00000 0.05627 0.05460 1.23869 D22 -1.22041 -0.00002 0.00000 0.02975 0.02956 -1.19084 D23 1.53334 -0.00007 0.00000 0.05496 0.05532 1.58866 D24 -2.98919 -0.00005 0.00000 0.04435 0.04326 -2.94592 D25 0.79497 0.00011 0.00000 0.03216 0.03219 0.82716 D26 -2.73447 0.00005 0.00000 0.05737 0.05795 -2.67652 D27 -0.97381 0.00007 0.00000 0.04676 0.04589 -0.92792 D28 -0.59372 -0.00004 0.00000 -0.00963 -0.00974 -0.60347 D29 2.72262 -0.00024 0.00000 -0.02716 -0.02669 2.69593 D30 2.95007 0.00017 0.00000 -0.01929 -0.01981 2.93026 D31 -0.01678 -0.00003 0.00000 -0.03682 -0.03675 -0.05353 D32 1.14680 0.00025 0.00000 -0.01800 -0.01989 1.12691 D33 -1.82005 0.00004 0.00000 -0.03553 -0.03683 -1.85688 D34 1.10041 0.00042 0.00000 0.12684 0.12617 1.22658 D35 3.05154 0.00012 0.00000 0.10452 0.10393 -3.12771 D36 -1.12421 0.00016 0.00000 0.12764 0.12755 -0.99666 D37 -3.12829 0.00002 0.00000 0.11940 0.11928 -3.00902 D38 -1.17716 -0.00028 0.00000 0.09708 0.09704 -1.08012 D39 0.93027 -0.00024 0.00000 0.12021 0.12066 1.05093 D40 -1.01014 0.00038 0.00000 0.13178 0.13171 -0.87844 D41 0.94099 0.00009 0.00000 0.10946 0.10947 1.05046 D42 3.04842 0.00013 0.00000 0.13259 0.13309 -3.10167 D43 0.59257 -0.00010 0.00000 -0.01309 -0.01307 0.57950 D44 -2.72578 0.00014 0.00000 0.01035 0.00963 -2.71615 D45 -2.95225 -0.00011 0.00000 0.01620 0.01673 -2.93552 D46 0.01258 0.00013 0.00000 0.03964 0.03944 0.05202 D47 -1.14860 -0.00023 0.00000 -0.01303 -0.01109 -1.15969 D48 1.81623 0.00001 0.00000 0.01042 0.01162 1.82785 D49 -1.11214 0.00014 0.00000 0.11599 0.11661 -0.99554 D50 -3.05701 0.00002 0.00000 0.09702 0.09734 -2.95967 D51 1.11629 0.00013 0.00000 0.10317 0.10369 1.21997 D52 3.12334 -0.00009 0.00000 0.10946 0.10982 -3.05003 D53 1.17847 -0.00021 0.00000 0.09049 0.09055 1.26902 D54 -0.93142 -0.00010 0.00000 0.09664 0.09690 -0.83452 D55 0.99730 -0.00006 0.00000 0.12168 0.12194 1.11924 D56 -0.94757 -0.00018 0.00000 0.10271 0.10268 -0.84489 D57 -3.05745 -0.00006 0.00000 0.10886 0.10902 -2.94843 D58 0.00557 -0.00009 0.00000 -0.01671 -0.01678 -0.01121 D59 2.97318 0.00011 0.00000 0.00077 0.00013 2.97330 D60 -2.96071 -0.00025 0.00000 -0.03796 -0.03754 -2.99826 D61 0.00689 -0.00005 0.00000 -0.02049 -0.02064 -0.01375 D62 0.00743 -0.00001 0.00000 -0.14269 -0.14169 -0.13426 D63 1.86787 -0.00003 0.00000 -0.08932 -0.08808 1.77979 D64 -1.76651 -0.00008 0.00000 -0.11525 -0.11370 -1.88021 D65 -1.86271 0.00010 0.00000 -0.08429 -0.08429 -1.94700 D66 -0.00226 0.00008 0.00000 -0.03092 -0.03069 -0.03294 D67 2.64654 0.00004 0.00000 -0.05685 -0.05630 2.59024 D68 1.77683 0.00013 0.00000 -0.16473 -0.16505 1.61177 D69 -2.64591 0.00010 0.00000 -0.11137 -0.11145 -2.75736 D70 0.00289 0.00006 0.00000 -0.13729 -0.13707 -0.13418 D71 -1.94665 0.00014 0.00000 0.07889 0.08141 -1.86523 D72 1.20354 0.00019 0.00000 0.09710 0.09892 1.30246 D73 0.01066 -0.00014 0.00000 0.05274 0.05231 0.06297 D74 -3.12234 -0.00008 0.00000 0.07095 0.06982 -3.05252 D75 2.68708 -0.00008 0.00000 0.12039 0.12153 2.80861 D76 -0.44592 -0.00003 0.00000 0.13859 0.13904 -0.30688 D77 1.94806 -0.00019 0.00000 0.01862 0.01614 1.96420 D78 -1.20325 -0.00016 0.00000 0.01928 0.01709 -1.18616 D79 -0.00688 0.00002 0.00000 -0.00043 0.00006 -0.00682 D80 3.12500 0.00006 0.00000 0.00023 0.00101 3.12601 D81 -2.68822 0.00003 0.00000 0.02360 0.02374 -2.66448 D82 0.44365 0.00006 0.00000 0.02426 0.02469 0.46835 D83 0.01357 -0.00011 0.00000 0.03353 0.03256 0.04613 D84 -3.12037 -0.00013 0.00000 0.03310 0.03189 -3.08847 D85 -0.01495 0.00015 0.00000 -0.05285 -0.05199 -0.06693 D86 3.11984 0.00011 0.00000 -0.06725 -0.06582 3.05402 Item Value Threshold Converged? Maximum Force 0.002398 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.358762 0.001800 NO RMS Displacement 0.084182 0.001200 NO Predicted change in Energy=-4.801052D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.551590 1.154118 1.507625 2 1 0 -3.826120 1.029438 0.422192 3 6 0 -2.610457 2.345508 1.647596 4 1 0 -2.371210 2.739684 0.619860 5 6 0 -4.816737 1.314200 2.263876 6 1 0 -5.428872 0.407193 2.398195 7 6 0 -3.187947 3.471124 2.433778 8 1 0 -2.504841 4.296793 2.689800 9 6 0 -4.562055 3.682160 2.446750 10 6 0 -5.398102 2.569453 2.366181 11 6 0 -3.822551 1.252430 4.206990 12 6 0 -3.093331 2.450136 4.334615 13 1 0 -4.971859 4.680568 2.663201 14 1 0 -6.481300 2.675811 2.531777 15 6 0 -3.880989 3.343009 5.225245 16 6 0 -5.033556 1.388205 5.053164 17 8 0 -5.068627 2.674279 5.608878 18 8 0 -3.716681 4.468018 5.673285 19 8 0 -5.947668 0.643929 5.369673 20 1 0 -1.635989 2.018441 2.098429 21 1 0 -3.028777 0.209829 1.813818 22 1 0 -2.005428 2.545397 4.281359 23 1 0 -3.419878 0.278846 3.922813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126532 0.000000 3 C 1.524708 2.170597 0.000000 4 H 2.166897 2.254058 1.126435 0.000000 5 C 1.482612 2.110500 2.512184 3.273437 0.000000 6 H 2.207985 2.619272 3.501989 4.237014 1.102458 7 C 2.521610 3.227317 1.489494 2.119520 2.708162 8 H 3.517048 4.190875 2.214691 2.593665 3.797648 9 C 2.879929 3.417216 2.496802 3.004262 2.388626 10 C 2.479899 2.936302 2.887471 3.498671 1.387124 11 C 2.714711 3.791363 3.035538 4.145578 2.183555 12 C 3.143492 4.226396 2.732067 3.795353 2.923772 13 H 3.973458 4.434590 3.472778 3.834795 3.393517 14 H 3.456535 3.769731 3.984257 4.533470 2.167147 15 C 4.326713 5.331504 3.925409 4.883954 3.709635 16 C 3.849918 4.799220 4.287859 5.344976 2.798681 17 O 4.629532 5.581311 4.673590 5.671916 3.619710 18 O 5.325590 6.277721 4.683476 5.507679 4.772919 19 O 4.573500 5.396957 5.280739 6.304282 3.372573 20 H 2.183033 2.929944 1.122413 1.801918 3.261975 21 H 1.121950 1.801149 2.182601 2.873691 2.149183 22 H 3.466970 4.528380 2.709747 3.684850 3.672811 23 H 2.572272 3.603160 3.178501 4.250286 2.403174 6 7 8 9 10 6 H 0.000000 7 C 3.796140 0.000000 8 H 4.874831 1.101776 0.000000 9 C 3.388087 1.390279 2.160781 0.000000 10 C 2.162716 2.387963 3.385173 1.394124 0.000000 11 C 2.562504 2.910259 3.647790 3.090129 2.757805 12 C 3.657607 2.159757 2.542023 2.690552 3.033305 13 H 4.305905 2.167425 2.496832 1.100732 2.174100 14 H 2.504411 3.389440 4.297067 2.168748 1.100932 15 C 4.359720 2.879063 3.038415 2.880782 3.327802 16 C 2.857887 3.821781 4.521037 3.503988 2.957721 17 O 3.946889 3.775338 4.210293 3.357304 3.261077 18 O 5.490729 3.430416 3.224756 3.426770 4.167572 19 O 3.025703 4.922253 5.690184 4.437820 3.609796 20 H 4.131820 2.152051 2.509086 3.383955 3.811667 21 H 2.478085 3.323512 4.212497 3.848198 3.389194 22 H 4.454008 2.380941 2.418649 3.345798 3.895989 23 H 2.525270 3.530107 4.301338 3.881478 3.403433 11 12 13 14 15 11 C 0.000000 12 C 1.408031 0.000000 13 H 3.931454 3.361149 0.000000 14 H 3.449826 3.844410 2.512914 0.000000 15 C 2.326108 1.486892 3.089196 3.802833 0.000000 16 C 1.483570 2.325615 4.068831 3.179824 2.275804 17 O 2.353646 2.361309 3.565330 3.385882 1.415930 18 O 3.535709 2.500489 3.268219 4.552384 1.222040 19 O 2.497644 3.532841 4.956980 3.530859 3.402507 20 H 3.132707 2.703838 4.305104 4.908866 4.070809 21 H 2.728436 3.373064 4.948185 4.303075 4.709662 22 H 2.231419 1.093364 3.997138 4.807440 2.246071 23 H 1.091223 2.233991 4.834297 4.129495 3.361257 16 17 18 19 20 16 C 0.000000 17 O 1.401440 0.000000 18 O 3.406459 2.247089 0.000000 19 O 1.220542 2.225365 4.437695 0.000000 20 H 4.546551 4.953421 4.807213 5.583986 0.000000 21 H 3.987615 4.963565 5.787993 4.620874 2.300421 22 H 3.332317 3.340974 2.926143 4.510129 2.275819 23 H 2.261046 3.361441 4.549880 2.935372 3.088176 21 22 23 21 H 0.000000 22 H 3.548363 0.000000 23 H 2.146062 2.695641 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356183 -0.897773 -0.421641 2 1 0 -3.306575 -1.234362 0.080890 3 6 0 -2.412641 0.611648 -0.629476 4 1 0 -3.423416 0.984171 -0.300210 5 6 0 -1.228884 -1.329425 0.439178 6 1 0 -0.991162 -2.405945 0.437038 7 6 0 -1.386363 1.358630 0.149859 8 1 0 -1.284963 2.433599 -0.069390 9 6 0 -0.922440 0.853507 1.359198 10 6 0 -0.835835 -0.530493 1.502819 11 6 0 0.288477 -0.720649 -1.008207 12 6 0 0.287641 0.687064 -1.038106 13 1 0 -0.498749 1.526719 2.120041 14 1 0 -0.328746 -0.967236 2.376986 15 6 0 1.457754 1.137134 -0.238655 16 6 0 1.481499 -1.138535 -0.231644 17 8 0 2.133741 -0.001204 0.263426 18 8 0 1.930945 2.226442 0.049237 19 8 0 2.001128 -2.210670 0.033373 20 1 0 -2.323001 0.855902 -1.721316 21 1 0 -2.316749 -1.423614 -1.411948 22 1 0 -0.096579 1.309347 -1.850868 23 1 0 -0.194718 -1.381769 -1.729463 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2561981 0.8559068 0.6509715 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 468.6108827463 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 0.028619 0.003126 -0.008782 Ang= 3.45 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) = -0.504789250132E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-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 0.005326938 0.000036214 -0.002905765 2 1 0.000453317 -0.000231818 -0.000364329 3 6 0.000508018 -0.000548535 -0.001138145 4 1 0.000325797 0.000103188 0.000226207 5 6 -0.004212660 -0.004608394 0.000095520 6 1 -0.000347511 -0.000142205 -0.000399227 7 6 0.001199025 0.001646960 0.000029041 8 1 0.000735275 0.000389443 -0.001138756 9 6 0.002382949 0.005025094 -0.000633204 10 6 -0.007099203 -0.000830927 0.000384637 11 6 0.002846761 0.004181328 -0.001056838 12 6 0.002315544 -0.006045392 0.001465121 13 1 -0.000590649 -0.000354029 0.000784528 14 1 -0.000064180 0.000121255 0.000772222 15 6 -0.003560877 0.004353432 0.002616173 16 6 -0.002152300 -0.004702603 -0.001130568 17 8 0.005952031 0.009261378 0.002943443 18 8 -0.002162616 -0.004855832 -0.001095021 19 8 -0.002300909 -0.002072858 -0.000718771 20 1 -0.000341929 -0.000129738 0.000193391 21 1 0.000611983 -0.000015442 -0.000372472 22 1 0.000240237 0.000492390 -0.000940496 23 1 -0.000065040 -0.001072910 0.002383308 ------------------------------------------------------------------- Cartesian Forces: Max 0.009261378 RMS 0.002649402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007061137 RMS 0.001351569 Search for a saddle point. Step number 42 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 34 35 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 --- -0.07827 0.00087 0.00247 0.00743 0.00979 Eigenvalues --- 0.01172 0.01438 0.01776 0.02186 0.02412 Eigenvalues --- 0.02505 0.03402 0.03526 0.03561 0.03721 Eigenvalues --- 0.03825 0.03902 0.03979 0.04290 0.04597 Eigenvalues --- 0.04641 0.04961 0.05243 0.05709 0.06619 Eigenvalues --- 0.07095 0.07107 0.07490 0.08322 0.09159 Eigenvalues --- 0.09745 0.10047 0.10925 0.12272 0.13688 Eigenvalues --- 0.14325 0.14484 0.18168 0.18626 0.26988 Eigenvalues --- 0.32947 0.34251 0.36867 0.38938 0.39402 Eigenvalues --- 0.39485 0.40218 0.40419 0.40629 0.41667 Eigenvalues --- 0.41875 0.42763 0.43309 0.44715 0.45829 Eigenvalues --- 0.48495 0.57899 0.78195 0.88682 0.93326 Eigenvalues --- 0.95126 1.13399 1.25171 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 D76 1 -0.57644 -0.56054 -0.17261 0.14594 -0.14064 D75 R12 D29 D67 D82 1 -0.13463 0.12916 -0.11793 -0.11479 0.11341 RFO step: Lambda0=1.927243403D-04 Lambda=-1.71166221D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05005853 RMS(Int)= 0.00105130 Iteration 2 RMS(Cart)= 0.00140896 RMS(Int)= 0.00033297 Iteration 3 RMS(Cart)= 0.00000084 RMS(Int)= 0.00033297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12884 0.00027 0.00000 -0.00026 -0.00026 2.12858 R2 2.88128 0.00048 0.00000 -0.00557 -0.00541 2.87587 R3 2.80173 0.00706 0.00000 0.01398 0.01413 2.81586 R4 2.12018 0.00020 0.00000 0.00054 0.00054 2.12072 R5 2.12865 -0.00010 0.00000 -0.00063 -0.00063 2.12803 R6 2.81474 0.00166 0.00000 0.00198 0.00195 2.81669 R7 2.12105 -0.00018 0.00000 0.00052 0.00052 2.12157 R8 2.08334 0.00026 0.00000 -0.00016 -0.00016 2.08319 R9 2.62128 0.00409 0.00000 0.01135 0.01120 2.63248 R10 4.12632 0.00277 0.00000 -0.03609 -0.03620 4.09012 R11 2.08205 0.00048 0.00000 0.00135 0.00135 2.08340 R12 2.62725 0.00243 0.00000 0.00463 0.00474 2.63199 R13 4.08135 0.00258 0.00000 0.00435 0.00437 4.08572 R14 2.63451 0.00542 0.00000 0.00532 0.00528 2.63979 R15 2.08008 0.00005 0.00000 0.00034 0.00034 2.08043 R16 2.08046 0.00019 0.00000 -0.00047 -0.00047 2.07999 R17 2.66079 -0.00076 0.00000 0.00193 0.00180 2.66259 R18 2.80354 0.00258 0.00000 0.00580 0.00581 2.80935 R19 2.06211 0.00031 0.00000 0.00274 0.00274 2.06485 R20 2.80982 0.00323 0.00000 0.00002 -0.00001 2.80981 R21 2.06616 0.00033 0.00000 -0.00045 -0.00045 2.06570 R22 2.67572 -0.00461 0.00000 -0.01219 -0.01219 2.66353 R23 2.30932 -0.00516 0.00000 -0.00226 -0.00226 2.30706 R24 2.64834 0.00706 0.00000 0.01319 0.01322 2.66156 R25 2.30649 0.00280 0.00000 0.00028 0.00028 2.30677 A1 1.90218 0.00015 0.00000 0.00135 0.00161 1.90380 A2 1.87074 0.00044 0.00000 0.00215 0.00215 1.87290 A3 1.85810 -0.00026 0.00000 0.00025 0.00023 1.85832 A4 1.97743 -0.00049 0.00000 0.00317 0.00299 1.98043 A5 1.92300 -0.00041 0.00000 -0.00315 -0.00332 1.91969 A6 1.92763 0.00059 0.00000 -0.00369 -0.00360 1.92403 A7 1.89735 0.00002 0.00000 0.00612 0.00639 1.90373 A8 1.98192 0.00119 0.00000 0.00081 0.00047 1.98239 A9 1.92311 -0.00064 0.00000 -0.00395 -0.00403 1.91909 A10 1.87494 -0.00039 0.00000 0.00193 0.00203 1.87697 A11 1.85880 0.00018 0.00000 -0.00151 -0.00155 1.85725 A12 1.92283 -0.00041 0.00000 -0.00321 -0.00314 1.91969 A13 2.03434 0.00063 0.00000 -0.00014 -0.00033 2.03401 A14 2.08630 -0.00002 0.00000 -0.00035 -0.00016 2.08613 A15 1.63317 -0.00013 0.00000 0.02185 0.02141 1.65458 A16 2.09763 -0.00049 0.00000 -0.00370 -0.00370 2.09393 A17 1.69221 0.00058 0.00000 0.01033 0.01084 1.70305 A18 1.72217 -0.00071 0.00000 -0.02006 -0.02034 1.70182 A19 2.03599 -0.00064 0.00000 -0.00657 -0.00648 2.02951 A20 2.09767 0.00061 0.00000 -0.00184 -0.00173 2.09595 A21 1.66123 0.00016 0.00000 -0.00442 -0.00492 1.65631 A22 2.09079 -0.00002 0.00000 0.00209 0.00177 2.09256 A23 1.69369 0.00054 0.00000 0.01379 0.01430 1.70799 A24 1.67785 -0.00053 0.00000 0.00789 0.00769 1.68554 A25 2.06125 0.00017 0.00000 0.00164 0.00165 2.06290 A26 2.10306 0.00054 0.00000 0.00313 0.00304 2.10611 A27 2.10836 -0.00076 0.00000 -0.00728 -0.00740 2.10096 A28 2.06597 -0.00136 0.00000 -0.00355 -0.00378 2.06219 A29 2.10701 0.00079 0.00000 -0.00038 -0.00029 2.10671 A30 2.09929 0.00053 0.00000 0.00209 0.00211 2.10140 A31 1.86753 0.00076 0.00000 0.01282 0.01136 1.87889 A32 1.70451 -0.00061 0.00000 0.02133 0.02211 1.72662 A33 1.53229 0.00012 0.00000 0.01215 0.01273 1.54503 A34 1.86837 0.00058 0.00000 0.00025 -0.00004 1.86833 A35 2.20361 -0.00037 0.00000 -0.00134 -0.00176 2.20185 A36 2.13105 -0.00037 0.00000 -0.01916 -0.01960 2.11145 A37 1.87513 0.00052 0.00000 0.00012 -0.00133 1.87379 A38 1.79271 -0.00064 0.00000 -0.03568 -0.03519 1.75752 A39 1.53032 -0.00022 0.00000 0.01380 0.01449 1.54481 A40 1.86580 0.00008 0.00000 0.00033 0.00046 1.86626 A41 2.19569 0.00001 0.00000 0.00577 0.00562 2.20131 A42 2.09896 0.00007 0.00000 0.00357 0.00343 2.10239 A43 1.89970 0.00104 0.00000 0.00441 0.00417 1.90387 A44 2.34787 0.00141 0.00000 0.00313 0.00325 2.35113 A45 2.03558 -0.00246 0.00000 -0.00754 -0.00741 2.02817 A46 1.90771 -0.00217 0.00000 -0.00430 -0.00451 1.90320 A47 2.35102 -0.00005 0.00000 0.00070 0.00077 2.35179 A48 2.02419 0.00221 0.00000 0.00386 0.00394 2.02813 A49 1.88072 0.00049 0.00000 0.00226 0.00200 1.88272 D1 -0.07697 0.00012 0.00000 0.02628 0.02629 -0.05067 D2 2.00887 0.00040 0.00000 0.03347 0.03363 2.04250 D3 -2.10786 0.00025 0.00000 0.02677 0.02674 -2.08111 D4 -2.15800 -0.00023 0.00000 0.02063 0.02054 -2.13746 D5 -0.07216 0.00006 0.00000 0.02782 0.02788 -0.04429 D6 2.09429 -0.00010 0.00000 0.02112 0.02099 2.11528 D7 1.95581 -0.00034 0.00000 0.02558 0.02562 1.98144 D8 -2.24153 -0.00005 0.00000 0.03277 0.03296 -2.20857 D9 -0.07508 -0.00021 0.00000 0.02607 0.02607 -0.04900 D10 1.28479 0.00000 0.00000 -0.03666 -0.03665 1.24814 D11 -1.47854 -0.00024 0.00000 -0.02419 -0.02432 -1.50286 D12 3.02326 0.00067 0.00000 -0.01373 -0.01330 3.00996 D13 -2.89939 0.00019 0.00000 -0.03158 -0.03132 -2.93071 D14 0.62047 -0.00005 0.00000 -0.01911 -0.01900 0.60147 D15 -1.16093 0.00086 0.00000 -0.00865 -0.00797 -1.16890 D16 -0.73254 -0.00025 0.00000 -0.03624 -0.03625 -0.76879 D17 2.78732 -0.00048 0.00000 -0.02377 -0.02392 2.76339 D18 1.00593 0.00042 0.00000 -0.01331 -0.01290 0.99303 D19 2.99378 -0.00002 0.00000 -0.00488 -0.00515 2.98862 D20 -0.50990 -0.00019 0.00000 -0.02318 -0.02327 -0.53317 D21 1.23869 -0.00060 0.00000 -0.01697 -0.01756 1.22113 D22 -1.19084 0.00048 0.00000 0.00461 0.00458 -1.18627 D23 1.58866 0.00031 0.00000 -0.01368 -0.01354 1.57512 D24 -2.94592 -0.00010 0.00000 -0.00747 -0.00783 -2.95376 D25 0.82716 0.00026 0.00000 0.00221 0.00222 0.82938 D26 -2.67652 0.00010 0.00000 -0.01609 -0.01590 -2.69241 D27 -0.92792 -0.00031 0.00000 -0.00987 -0.01019 -0.93811 D28 -0.60347 0.00049 0.00000 0.00220 0.00211 -0.60136 D29 2.69593 0.00077 0.00000 0.01528 0.01543 2.71136 D30 2.93026 0.00000 0.00000 0.01432 0.01408 2.94434 D31 -0.05353 0.00028 0.00000 0.02740 0.02741 -0.02612 D32 1.12691 -0.00009 0.00000 0.01579 0.01503 1.14194 D33 -1.85688 0.00018 0.00000 0.02887 0.02835 -1.82852 D34 1.22658 -0.00129 0.00000 -0.08000 -0.08025 1.14633 D35 -3.12771 -0.00070 0.00000 -0.06838 -0.06857 3.08691 D36 -0.99666 -0.00108 0.00000 -0.08526 -0.08533 -1.08198 D37 -3.00902 -0.00060 0.00000 -0.07505 -0.07508 -3.08409 D38 -1.08012 0.00000 0.00000 -0.06344 -0.06340 -1.14352 D39 1.05093 -0.00038 0.00000 -0.08031 -0.08016 0.97078 D40 -0.87844 -0.00113 0.00000 -0.08106 -0.08110 -0.95954 D41 1.05046 -0.00054 0.00000 -0.06944 -0.06942 0.98104 D42 -3.10167 -0.00092 0.00000 -0.08632 -0.08618 3.09533 D43 0.57950 0.00010 0.00000 0.00508 0.00516 0.58466 D44 -2.71615 -0.00028 0.00000 -0.01390 -0.01415 -2.73030 D45 -2.93552 -0.00019 0.00000 -0.01560 -0.01534 -2.95085 D46 0.05202 -0.00057 0.00000 -0.03459 -0.03465 0.01737 D47 -1.15969 0.00011 0.00000 0.00586 0.00663 -1.15306 D48 1.82785 -0.00027 0.00000 -0.01313 -0.01268 1.81517 D49 -0.99554 -0.00025 0.00000 -0.07249 -0.07219 -1.06773 D50 -2.95967 -0.00026 0.00000 -0.05743 -0.05737 -3.01704 D51 1.21997 -0.00023 0.00000 -0.06132 -0.06113 1.15885 D52 -3.05003 0.00029 0.00000 -0.06726 -0.06702 -3.11705 D53 1.26902 0.00028 0.00000 -0.05220 -0.05219 1.21683 D54 -0.83452 0.00031 0.00000 -0.05609 -0.05595 -0.89047 D55 1.11924 0.00032 0.00000 -0.07381 -0.07354 1.04570 D56 -0.84489 0.00031 0.00000 -0.05875 -0.05872 -0.90361 D57 -2.94843 0.00034 0.00000 -0.06265 -0.06248 -3.01091 D58 -0.01121 0.00001 0.00000 0.00694 0.00692 -0.00429 D59 2.97330 -0.00023 0.00000 -0.00631 -0.00659 2.96672 D60 -2.99826 0.00028 0.00000 0.02503 0.02522 -2.97304 D61 -0.01375 0.00003 0.00000 0.01178 0.01171 -0.00204 D62 -0.13426 0.00028 0.00000 0.08529 0.08568 -0.04858 D63 1.77979 -0.00018 0.00000 0.04500 0.04551 1.82530 D64 -1.88021 0.00016 0.00000 0.06451 0.06511 -1.81510 D65 -1.94700 0.00043 0.00000 0.05635 0.05639 -1.89061 D66 -0.03294 -0.00003 0.00000 0.01606 0.01621 -0.01673 D67 2.59024 0.00031 0.00000 0.03557 0.03582 2.62606 D68 1.61177 0.00089 0.00000 0.11092 0.11084 1.72261 D69 -2.75736 0.00043 0.00000 0.07063 0.07066 -2.68670 D70 -0.13418 0.00077 0.00000 0.09014 0.09027 -0.04391 D71 -1.86523 -0.00113 0.00000 -0.05790 -0.05690 -1.92213 D72 1.30246 -0.00088 0.00000 -0.07113 -0.07044 1.23202 D73 0.06297 -0.00039 0.00000 -0.03596 -0.03612 0.02686 D74 -3.05252 -0.00014 0.00000 -0.04920 -0.04966 -3.10218 D75 2.80861 -0.00084 0.00000 -0.08283 -0.08228 2.72633 D76 -0.30688 -0.00059 0.00000 -0.09606 -0.09583 -0.40271 D77 1.96420 0.00058 0.00000 -0.00684 -0.00765 1.95654 D78 -1.18616 0.00027 0.00000 -0.00615 -0.00690 -1.19306 D79 -0.00682 0.00024 0.00000 0.00808 0.00826 0.00144 D80 3.12601 -0.00006 0.00000 0.00877 0.00901 3.13502 D81 -2.66448 -0.00005 0.00000 -0.01099 -0.01086 -2.67534 D82 0.46835 -0.00036 0.00000 -0.01030 -0.01011 0.45824 D83 0.04613 -0.00045 0.00000 -0.03037 -0.03073 0.01540 D84 -3.08847 -0.00022 0.00000 -0.03096 -0.03137 -3.11984 D85 -0.06693 0.00052 0.00000 0.04076 0.04107 -0.02586 D86 3.05402 0.00030 0.00000 0.05119 0.05177 3.10579 Item Value Threshold Converged? Maximum Force 0.007061 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.226240 0.001800 NO RMS Displacement 0.050061 0.001200 NO Predicted change in Energy=-9.213149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516529 1.160408 1.501409 2 1 0 -3.778628 1.017599 0.415280 3 6 0 -2.612918 2.377162 1.639275 4 1 0 -2.394485 2.791302 0.615125 5 6 0 -4.796732 1.283609 2.253921 6 1 0 -5.395243 0.364143 2.361614 7 6 0 -3.211373 3.475602 2.449799 8 1 0 -2.542711 4.314325 2.704594 9 6 0 -4.591968 3.658764 2.466290 10 6 0 -5.408763 2.529786 2.368126 11 6 0 -3.863405 1.246942 4.206402 12 6 0 -3.080326 2.411986 4.327591 13 1 0 -5.025419 4.639478 2.715954 14 1 0 -6.492786 2.609802 2.541310 15 6 0 -3.820673 3.340096 5.222763 16 6 0 -5.074643 1.446768 5.044906 17 8 0 -5.024940 2.728756 5.626046 18 8 0 -3.610148 4.459017 5.663390 19 8 0 -6.045703 0.763650 5.328581 20 1 0 -1.624380 2.072805 2.075836 21 1 0 -2.966238 0.235777 1.820235 22 1 0 -1.991350 2.467469 4.250315 23 1 0 -3.495206 0.243321 3.980338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126395 0.000000 3 C 1.521845 2.169207 0.000000 4 H 2.168939 2.258719 1.126103 0.000000 5 C 1.490091 2.118466 2.518470 3.275604 0.000000 6 H 2.214397 2.613171 3.509324 4.236257 1.102375 7 C 2.520454 3.240807 1.490526 2.121698 2.712299 8 H 3.513284 4.199625 2.211884 2.589875 3.803808 9 C 2.886061 3.441500 2.498619 3.001372 2.393406 10 C 2.491374 2.959334 2.893314 3.496752 1.393048 11 C 2.728516 3.798999 3.071035 4.176128 2.164400 12 C 3.121543 4.211665 2.728869 3.794294 2.918801 13 H 3.981934 4.468288 3.478142 3.840710 3.395237 14 H 3.469905 3.797601 3.990134 4.532020 2.172092 15 C 4.323426 5.339256 3.902217 4.854432 3.741103 16 C 3.881506 4.826725 4.303957 5.349204 2.809529 17 O 4.663438 5.624361 4.672880 5.659730 3.675835 18 O 5.311466 6.278089 4.639191 5.453815 4.807877 19 O 4.604496 5.417071 5.291353 6.297574 3.359141 20 H 2.177765 2.917480 1.122687 1.800826 3.273890 21 H 1.122236 1.801422 2.177868 2.882689 2.153310 22 H 3.404566 4.472582 2.685523 3.671784 3.641056 23 H 2.643216 3.659163 3.288204 4.362162 2.399310 6 7 8 9 10 6 H 0.000000 7 C 3.802400 0.000000 8 H 4.884518 1.102490 0.000000 9 C 3.392748 1.392790 2.164718 0.000000 10 C 2.165696 2.393692 3.392940 1.396918 0.000000 11 C 2.555212 2.911653 3.661761 3.061973 2.722697 12 C 3.663001 2.162072 2.557742 2.702584 3.045489 13 H 4.305905 2.171684 2.503936 1.100914 2.172265 14 H 2.505969 3.394946 4.305248 2.172340 1.100683 15 C 4.418341 2.842347 2.987220 2.880033 3.365647 16 C 2.911171 3.784511 4.484487 3.431496 2.906839 17 O 4.047844 3.733008 4.148539 3.322114 3.286481 18 O 5.554843 3.384271 3.148783 3.438869 4.220866 19 O 3.063593 4.865748 5.635917 4.322933 3.505600 20 H 4.149771 2.150868 2.502614 3.387373 3.823063 21 H 2.491914 3.309518 4.194760 3.844116 3.395378 22 H 4.424666 2.397216 2.470654 3.371223 3.901952 23 H 2.499001 3.587583 4.371252 3.893647 3.389521 11 12 13 14 15 11 C 0.000000 12 C 1.408981 0.000000 13 H 3.883428 3.367860 0.000000 14 H 3.397582 3.856789 2.510628 0.000000 15 C 2.327253 1.486887 3.069837 3.855348 0.000000 16 C 1.486646 2.328838 3.952194 3.103509 2.277886 17 O 2.358034 2.359629 3.481307 3.418234 1.409479 18 O 3.536153 2.501080 3.274590 4.634283 1.220843 19 O 2.501057 3.537295 4.784229 3.372987 3.405881 20 H 3.199154 2.702817 4.308669 4.920001 4.041395 21 H 2.742472 3.322008 4.943189 4.311901 4.684447 22 H 2.235219 1.093123 4.034534 4.817042 2.248011 23 H 1.092672 2.235133 4.823528 4.081241 3.352546 16 17 18 19 20 16 C 0.000000 17 O 1.408435 0.000000 18 O 3.406011 2.235359 0.000000 19 O 1.220688 2.234298 4.438441 0.000000 20 H 4.594737 4.959644 4.744241 5.642901 0.000000 21 H 4.038610 4.993736 5.746322 4.697899 2.289232 22 H 3.343636 3.341194 2.929770 4.528072 2.240265 23 H 2.253045 3.350497 4.540701 2.931474 3.236375 21 22 23 21 H 0.000000 22 H 3.440370 0.000000 23 H 2.223940 2.698390 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.391801 -0.810314 -0.473381 2 1 0 -3.351820 -1.161223 -0.000100 3 6 0 -2.404929 0.709155 -0.557363 4 1 0 -3.392783 1.090412 -0.174093 5 6 0 -1.270379 -1.349711 0.346274 6 1 0 -1.086623 -2.434422 0.276512 7 6 0 -1.330387 1.360024 0.244758 8 1 0 -1.202838 2.445530 0.100216 9 6 0 -0.865825 0.755607 1.410402 10 6 0 -0.832267 -0.639954 1.462019 11 6 0 0.278945 -0.709153 -1.022634 12 6 0 0.281646 0.699763 -1.035851 13 1 0 -0.385166 1.353614 2.199937 14 1 0 -0.323434 -1.154591 2.291321 15 6 0 1.460924 1.137911 -0.243283 16 6 0 1.468775 -1.139961 -0.242361 17 8 0 2.146368 0.000869 0.229934 18 8 0 1.937608 2.220003 0.060537 19 8 0 1.960871 -2.218363 0.049138 20 1 0 -2.333846 1.034267 -1.629592 21 1 0 -2.365769 -1.251349 -1.504993 22 1 0 -0.122924 1.337614 -1.826034 23 1 0 -0.161772 -1.360129 -1.781534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2573582 0.8594091 0.6521838 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 468.7617122257 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 -0.018109 -0.002959 0.006865 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) = -0.514000635753E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.000142039 -0.000775239 -0.000232451 2 1 0.000107382 -0.000127732 0.000007261 3 6 0.000705352 0.000662688 0.000071078 4 1 -0.000041313 0.000040180 0.000032097 5 6 -0.000488726 -0.000266614 -0.000520675 6 1 0.000107130 -0.000051063 -0.000315175 7 6 0.000344740 0.000395780 0.000136655 8 1 0.000052171 -0.000047351 -0.000198040 9 6 -0.000058444 0.000388013 0.000251956 10 6 -0.000593415 -0.000418639 0.000537099 11 6 0.001190251 0.000558441 -0.001124849 12 6 0.000816990 -0.001987568 -0.001179919 13 1 -0.000027117 -0.000134620 -0.000158807 14 1 0.000059990 0.000133349 0.000060045 15 6 -0.000799537 0.002106523 0.001450682 16 6 -0.001328194 -0.000524049 0.000387399 17 8 0.000602280 0.000579791 0.000543589 18 8 -0.000197944 -0.000384751 0.000023381 19 8 -0.000332939 -0.000069954 -0.000172513 20 1 -0.000009779 0.000036735 -0.000023991 21 1 0.000007519 -0.000008032 0.000028987 22 1 -0.000026095 0.000045657 -0.000350493 23 1 0.000051737 -0.000151544 0.000746683 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106523 RMS 0.000592192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002268458 RMS 0.000272060 Search for a saddle point. Step number 43 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 20 21 30 34 35 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 --- -0.07475 0.00122 0.00387 0.00815 0.00900 Eigenvalues --- 0.01240 0.01421 0.01752 0.02183 0.02381 Eigenvalues --- 0.02527 0.03391 0.03511 0.03539 0.03739 Eigenvalues --- 0.03851 0.03904 0.03974 0.04294 0.04602 Eigenvalues --- 0.04616 0.04994 0.05248 0.05624 0.06628 Eigenvalues --- 0.07088 0.07112 0.07467 0.08305 0.09147 Eigenvalues --- 0.09735 0.10025 0.10937 0.12276 0.13692 Eigenvalues --- 0.14316 0.14546 0.18214 0.18619 0.26918 Eigenvalues --- 0.33044 0.34231 0.36900 0.38952 0.39377 Eigenvalues --- 0.39498 0.40218 0.40430 0.40631 0.41669 Eigenvalues --- 0.41894 0.42808 0.43391 0.44719 0.45873 Eigenvalues --- 0.48540 0.58098 0.78344 0.88786 0.93325 Eigenvalues --- 0.95266 1.13533 1.25176 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.58161 -0.55796 -0.17039 0.15078 0.13216 D75 D76 D68 D43 D67 1 -0.13126 -0.12882 0.11639 0.11170 -0.11146 RFO step: Lambda0=2.267243596D-06 Lambda=-2.01511991D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03171528 RMS(Int)= 0.00040710 Iteration 2 RMS(Cart)= 0.00056355 RMS(Int)= 0.00011514 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00011514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12858 -0.00002 0.00000 -0.00044 -0.00044 2.12814 R2 2.87587 0.00092 0.00000 0.00142 0.00142 2.87729 R3 2.81586 0.00046 0.00000 0.00012 0.00013 2.81599 R4 2.12072 0.00002 0.00000 0.00054 0.00054 2.12126 R5 2.12803 -0.00002 0.00000 0.00011 0.00011 2.12814 R6 2.81669 0.00010 0.00000 -0.00001 -0.00002 2.81667 R7 2.12157 -0.00003 0.00000 -0.00042 -0.00042 2.12115 R8 2.08319 -0.00005 0.00000 0.00009 0.00009 2.08327 R9 2.63248 0.00025 0.00000 -0.00043 -0.00042 2.63206 R10 4.09012 0.00037 0.00000 -0.00613 -0.00616 4.08396 R11 2.08340 -0.00005 0.00000 -0.00018 -0.00018 2.08323 R12 2.63199 0.00039 0.00000 0.00022 0.00029 2.63229 R13 4.08572 0.00004 0.00000 -0.00038 -0.00040 4.08532 R14 2.63979 0.00052 0.00000 0.00079 0.00088 2.64067 R15 2.08043 -0.00015 0.00000 -0.00047 -0.00047 2.07995 R16 2.07999 -0.00004 0.00000 -0.00010 -0.00010 2.07988 R17 2.66259 -0.00011 0.00000 -0.00043 -0.00057 2.66202 R18 2.80935 0.00146 0.00000 0.00458 0.00457 2.81392 R19 2.06485 0.00000 0.00000 0.00072 0.00072 2.06557 R20 2.80981 0.00227 0.00000 0.00288 0.00287 2.81267 R21 2.06570 0.00000 0.00000 -0.00005 -0.00005 2.06565 R22 2.66353 -0.00009 0.00000 -0.00149 -0.00145 2.66208 R23 2.30706 -0.00038 0.00000 -0.00071 -0.00071 2.30635 R24 2.66156 0.00091 0.00000 0.00022 0.00026 2.66182 R25 2.30677 0.00026 0.00000 -0.00018 -0.00018 2.30659 A1 1.90380 0.00004 0.00000 -0.00008 0.00006 1.90386 A2 1.87290 0.00007 0.00000 0.00302 0.00311 1.87601 A3 1.85832 -0.00006 0.00000 -0.00073 -0.00078 1.85754 A4 1.98043 -0.00015 0.00000 0.00194 0.00160 1.98203 A5 1.91969 0.00005 0.00000 -0.00081 -0.00075 1.91893 A6 1.92403 0.00006 0.00000 -0.00338 -0.00327 1.92076 A7 1.90373 -0.00002 0.00000 0.00005 0.00019 1.90393 A8 1.98239 0.00004 0.00000 -0.00056 -0.00091 1.98148 A9 1.91909 0.00003 0.00000 0.00015 0.00021 1.91930 A10 1.87697 -0.00001 0.00000 -0.00168 -0.00158 1.87538 A11 1.85725 0.00001 0.00000 0.00029 0.00023 1.85749 A12 1.91969 -0.00006 0.00000 0.00176 0.00187 1.92156 A13 2.03401 -0.00012 0.00000 -0.00611 -0.00606 2.02795 A14 2.08613 0.00017 0.00000 0.00709 0.00701 2.09314 A15 1.65458 -0.00001 0.00000 0.00082 0.00072 1.65530 A16 2.09393 -0.00001 0.00000 0.00074 0.00079 2.09472 A17 1.70305 0.00019 0.00000 0.00648 0.00663 1.70968 A18 1.70182 -0.00027 0.00000 -0.01138 -0.01144 1.69038 A19 2.02951 -0.00016 0.00000 -0.00094 -0.00088 2.02863 A20 2.09595 0.00007 0.00000 -0.00357 -0.00364 2.09231 A21 1.65631 0.00003 0.00000 -0.00004 -0.00016 1.65615 A22 2.09256 0.00010 0.00000 0.00196 0.00196 2.09452 A23 1.70799 0.00013 0.00000 0.00229 0.00244 1.71043 A24 1.68554 -0.00019 0.00000 0.00425 0.00417 1.68971 A25 2.06290 0.00005 0.00000 0.00020 0.00013 2.06303 A26 2.10611 0.00006 0.00000 0.00100 0.00104 2.10715 A27 2.10096 -0.00010 0.00000 -0.00094 -0.00092 2.10004 A28 2.06219 -0.00004 0.00000 0.00051 0.00037 2.06256 A29 2.10671 0.00017 0.00000 0.00158 0.00165 2.10836 A30 2.10140 -0.00012 0.00000 -0.00226 -0.00221 2.09919 A31 1.87889 0.00009 0.00000 -0.00130 -0.00180 1.87709 A32 1.72662 -0.00004 0.00000 0.02117 0.02146 1.74807 A33 1.54503 0.00005 0.00000 0.00091 0.00112 1.54614 A34 1.86833 0.00007 0.00000 -0.00132 -0.00138 1.86695 A35 2.20185 -0.00004 0.00000 -0.00039 -0.00041 2.20144 A36 2.11145 -0.00009 0.00000 -0.00775 -0.00787 2.10358 A37 1.87379 0.00013 0.00000 0.00432 0.00386 1.87766 A38 1.75752 0.00001 0.00000 -0.01271 -0.01251 1.74501 A39 1.54481 -0.00010 0.00000 0.00063 0.00083 1.54564 A40 1.86626 0.00001 0.00000 0.00155 0.00160 1.86786 A41 2.20131 0.00001 0.00000 0.00035 0.00035 2.20166 A42 2.10239 -0.00003 0.00000 0.00150 0.00144 2.10383 A43 1.90387 -0.00023 0.00000 -0.00116 -0.00124 1.90263 A44 2.35113 0.00034 0.00000 0.00171 0.00174 2.35287 A45 2.02817 -0.00011 0.00000 -0.00056 -0.00052 2.02765 A46 1.90320 -0.00018 0.00000 -0.00043 -0.00050 1.90270 A47 2.35179 0.00006 0.00000 0.00038 0.00041 2.35220 A48 2.02813 0.00013 0.00000 0.00007 0.00011 2.02824 A49 1.88272 0.00034 0.00000 0.00191 0.00187 1.88459 D1 -0.05067 0.00006 0.00000 0.05444 0.05444 0.00376 D2 2.04250 0.00007 0.00000 0.05197 0.05197 2.09447 D3 -2.08111 0.00004 0.00000 0.05398 0.05392 -2.02719 D4 -2.13746 0.00004 0.00000 0.04942 0.04941 -2.08805 D5 -0.04429 0.00005 0.00000 0.04695 0.04695 0.00266 D6 2.11528 0.00002 0.00000 0.04896 0.04890 2.16418 D7 1.98144 0.00004 0.00000 0.05305 0.05311 2.03454 D8 -2.20857 0.00004 0.00000 0.05058 0.05064 -2.15793 D9 -0.04900 0.00002 0.00000 0.05259 0.05259 0.00359 D10 1.24814 -0.00006 0.00000 -0.03772 -0.03770 1.21045 D11 -1.50286 -0.00015 0.00000 -0.04244 -0.04248 -1.54534 D12 3.00996 0.00013 0.00000 -0.03107 -0.03093 2.97903 D13 -2.93071 -0.00005 0.00000 -0.03454 -0.03447 -2.96518 D14 0.60147 -0.00015 0.00000 -0.03926 -0.03925 0.56222 D15 -1.16890 0.00013 0.00000 -0.02789 -0.02770 -1.19660 D16 -0.76879 -0.00005 0.00000 -0.03677 -0.03679 -0.80558 D17 2.76339 -0.00015 0.00000 -0.04149 -0.04158 2.72182 D18 0.99303 0.00013 0.00000 -0.03012 -0.03003 0.96300 D19 2.98862 0.00004 0.00000 -0.02619 -0.02626 2.96236 D20 -0.53317 0.00010 0.00000 -0.03285 -0.03285 -0.56602 D21 1.22113 -0.00008 0.00000 -0.02859 -0.02877 1.19236 D22 -1.18627 0.00005 0.00000 -0.02766 -0.02769 -1.21395 D23 1.57512 0.00010 0.00000 -0.03431 -0.03428 1.54085 D24 -2.95376 -0.00008 0.00000 -0.03005 -0.03020 -2.98396 D25 0.82938 0.00002 0.00000 -0.02733 -0.02731 0.80208 D26 -2.69241 0.00008 0.00000 -0.03398 -0.03390 -2.72631 D27 -0.93811 -0.00011 0.00000 -0.02973 -0.02982 -0.96792 D28 -0.60136 0.00017 0.00000 0.01192 0.01196 -0.58940 D29 2.71136 0.00010 0.00000 0.01330 0.01341 2.72477 D30 2.94434 0.00009 0.00000 0.00850 0.00845 2.95279 D31 -0.02612 0.00002 0.00000 0.00989 0.00990 -0.01622 D32 1.14194 0.00004 0.00000 0.00772 0.00751 1.14945 D33 -1.82852 -0.00003 0.00000 0.00911 0.00896 -1.81956 D34 1.14633 -0.00005 0.00000 -0.03934 -0.03940 1.10692 D35 3.08691 0.00004 0.00000 -0.03265 -0.03274 3.05417 D36 -1.08198 -0.00005 0.00000 -0.03899 -0.03901 -1.12100 D37 -3.08409 -0.00015 0.00000 -0.04436 -0.04436 -3.12846 D38 -1.14352 -0.00006 0.00000 -0.03767 -0.03770 -1.18122 D39 0.97078 -0.00015 0.00000 -0.04401 -0.04397 0.92681 D40 -0.95954 -0.00018 0.00000 -0.04477 -0.04473 -1.00427 D41 0.98104 -0.00009 0.00000 -0.03808 -0.03806 0.94297 D42 3.09533 -0.00017 0.00000 -0.04442 -0.04433 3.05100 D43 0.58466 -0.00006 0.00000 0.00535 0.00535 0.59001 D44 -2.73030 -0.00001 0.00000 0.00699 0.00692 -2.72338 D45 -2.95085 -0.00006 0.00000 -0.00223 -0.00217 -2.95303 D46 0.01737 0.00000 0.00000 -0.00060 -0.00060 0.01677 D47 -1.15306 0.00000 0.00000 0.00359 0.00379 -1.14926 D48 1.81517 0.00006 0.00000 0.00522 0.00537 1.82053 D49 -1.06773 -0.00011 0.00000 -0.03909 -0.03901 -1.10674 D50 -3.01704 -0.00016 0.00000 -0.03697 -0.03687 -3.05390 D51 1.15885 -0.00011 0.00000 -0.03758 -0.03751 1.12133 D52 -3.11705 0.00003 0.00000 -0.03850 -0.03849 3.12764 D53 1.21683 -0.00002 0.00000 -0.03639 -0.03634 1.18048 D54 -0.89047 0.00002 0.00000 -0.03700 -0.03699 -0.92747 D55 1.04570 -0.00006 0.00000 -0.04202 -0.04204 1.00365 D56 -0.90361 -0.00011 0.00000 -0.03991 -0.03990 -0.94351 D57 -3.01091 -0.00006 0.00000 -0.04052 -0.04055 -3.05146 D58 -0.00429 -0.00007 0.00000 0.00473 0.00474 0.00045 D59 2.96672 0.00003 0.00000 0.00374 0.00368 2.97040 D60 -2.97304 -0.00014 0.00000 0.00290 0.00297 -2.97007 D61 -0.00204 -0.00004 0.00000 0.00191 0.00192 -0.00012 D62 -0.04858 0.00007 0.00000 0.04870 0.04876 0.00018 D63 1.82530 0.00014 0.00000 0.03682 0.03693 1.86223 D64 -1.81510 0.00010 0.00000 0.04423 0.04438 -1.77072 D65 -1.89061 0.00005 0.00000 0.02595 0.02591 -1.86470 D66 -0.01673 0.00012 0.00000 0.01407 0.01408 -0.00265 D67 2.62606 0.00008 0.00000 0.02148 0.02153 2.64758 D68 1.72261 0.00020 0.00000 0.04866 0.04859 1.77120 D69 -2.68670 0.00027 0.00000 0.03678 0.03676 -2.64994 D70 -0.04391 0.00023 0.00000 0.04419 0.04421 0.00030 D71 -1.92213 -0.00028 0.00000 -0.02554 -0.02522 -1.94735 D72 1.23202 -0.00016 0.00000 -0.02716 -0.02691 1.20511 D73 0.02686 -0.00017 0.00000 -0.01903 -0.01909 0.00777 D74 -3.10218 -0.00006 0.00000 -0.02065 -0.02078 -3.12296 D75 2.72633 -0.00030 0.00000 -0.03804 -0.03794 2.68839 D76 -0.40271 -0.00018 0.00000 -0.03966 -0.03963 -0.44233 D77 1.95654 0.00011 0.00000 -0.00468 -0.00502 1.95152 D78 -1.19306 0.00004 0.00000 -0.00683 -0.00712 -1.20018 D79 0.00144 -0.00003 0.00000 -0.00477 -0.00472 -0.00328 D80 3.13502 -0.00010 0.00000 -0.00692 -0.00681 3.12821 D81 -2.67534 -0.00001 0.00000 -0.01127 -0.01128 -2.68662 D82 0.45824 -0.00008 0.00000 -0.01342 -0.01337 0.44486 D83 0.01540 -0.00007 0.00000 -0.00713 -0.00725 0.00815 D84 -3.11984 -0.00002 0.00000 -0.00544 -0.00561 -3.12545 D85 -0.02586 0.00015 0.00000 0.01593 0.01605 -0.00981 D86 3.10579 0.00006 0.00000 0.01721 0.01739 3.12318 Item Value Threshold Converged? Maximum Force 0.002268 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.133060 0.001800 NO RMS Displacement 0.031728 0.001200 NO Predicted change in Energy=-1.089897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493348 1.160885 1.509279 2 1 0 -3.731700 0.983693 0.422987 3 6 0 -2.616936 2.399996 1.630931 4 1 0 -2.434658 2.824415 0.603856 5 6 0 -4.787644 1.272708 2.239255 6 1 0 -5.378586 0.346174 2.326752 7 6 0 -3.224730 3.479760 2.459388 8 1 0 -2.563934 4.321707 2.723491 9 6 0 -4.607374 3.648224 2.473983 10 6 0 -5.412365 2.511671 2.360337 11 6 0 -3.891290 1.242668 4.205512 12 6 0 -3.079681 2.388353 4.319879 13 1 0 -5.052744 4.621097 2.732093 14 1 0 -6.497854 2.581477 2.528335 15 6 0 -3.784860 3.332866 5.228704 16 6 0 -5.096786 1.478293 5.047281 17 8 0 -4.999980 2.751782 5.641363 18 8 0 -3.539736 4.442172 5.674681 19 8 0 -6.093043 0.829180 5.322907 20 1 0 -1.610723 2.119012 2.041426 21 1 0 -2.929334 0.256766 1.862139 22 1 0 -1.991467 2.420018 4.221661 23 1 0 -3.545791 0.225649 4.002859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126161 0.000000 3 C 1.522594 2.169733 0.000000 4 H 2.169781 2.259046 1.126161 0.000000 5 C 1.490158 2.120702 2.520478 3.258661 0.000000 6 H 2.210461 2.596726 3.511276 4.216249 1.102421 7 C 2.520326 3.261027 1.490518 2.120539 2.713345 8 H 3.511256 4.218807 2.211215 2.598354 3.804704 9 C 2.891118 3.474638 2.496127 2.982738 2.393882 10 C 2.496307 2.985411 2.891181 3.471279 1.392827 11 C 2.726668 3.794738 3.097072 4.194714 2.161138 12 C 3.094717 4.193324 2.728500 3.796713 2.913897 13 H 3.987488 4.506422 3.475487 3.822543 3.394831 14 H 3.476149 3.825835 3.987454 4.502466 2.172846 15 C 4.317013 5.349426 3.895929 4.844666 3.766514 16 C 3.897334 4.846873 4.320953 5.351915 2.832462 17 O 4.677073 5.653859 4.678271 5.653550 3.715788 18 O 5.302789 6.291122 4.623198 5.436138 4.837864 19 O 4.627331 5.441418 5.308622 6.295568 3.377823 20 H 2.178409 2.899454 1.122463 1.800852 3.293660 21 H 1.122520 1.800936 2.178184 2.901861 2.151202 22 H 3.346352 4.418298 2.665238 3.667214 3.614534 23 H 2.663711 3.663970 3.349119 4.420568 2.397672 6 7 8 9 10 6 H 0.000000 7 C 3.804741 0.000000 8 H 4.887181 1.102396 0.000000 9 C 3.394109 1.392945 2.165983 0.000000 10 C 2.166021 2.394318 3.394359 1.397383 0.000000 11 C 2.558416 2.915105 3.665890 3.049208 2.707159 12 C 3.664426 2.161860 2.559748 2.707111 3.049004 13 H 4.306442 2.172247 2.506768 1.100663 2.171914 14 H 2.507982 3.394850 4.306067 2.171363 1.100628 15 C 4.458881 2.829211 2.957121 2.892139 3.398627 16 C 2.960132 3.769304 4.460980 3.401469 2.896054 17 O 4.113021 3.715701 4.112538 3.315124 3.315546 18 O 5.600643 3.370990 3.110663 3.466219 4.268308 19 O 3.117802 4.842782 5.604402 4.274411 3.474323 20 H 4.173866 2.152056 2.495134 3.391977 3.835149 21 H 2.494533 3.291148 4.171234 3.833035 3.390906 22 H 4.400463 2.397831 2.487701 3.377252 3.895570 23 H 2.486564 3.615885 4.402104 3.895952 3.377555 11 12 13 14 15 11 C 0.000000 12 C 1.408681 0.000000 13 H 3.864418 3.376268 0.000000 14 H 3.376315 3.864043 2.507970 0.000000 15 C 2.329630 1.488403 3.082229 3.900886 0.000000 16 C 1.489064 2.329385 3.903749 3.086275 2.278926 17 O 2.359721 2.359226 3.458464 3.458839 1.408710 18 O 3.538202 2.503060 3.313613 4.702354 1.220468 19 O 2.503449 3.537998 4.708840 3.323258 3.406615 20 H 3.263776 2.724286 4.311028 4.933052 4.044633 21 H 2.718228 3.256802 4.930829 4.310734 4.639836 22 H 2.235115 1.093096 4.054008 4.816735 2.250264 23 H 1.093054 2.234961 4.817232 4.054481 3.348828 16 17 18 19 20 16 C 0.000000 17 O 1.408574 0.000000 18 O 3.406261 2.234019 0.000000 19 O 1.220592 2.234412 4.438111 0.000000 20 H 4.647399 4.984677 4.724268 5.702892 0.000000 21 H 4.041671 4.979479 5.694356 4.723730 2.288851 22 H 3.348357 3.343168 2.932151 4.535022 2.233606 23 H 2.250671 3.343757 4.535867 2.931769 3.343131 21 22 23 21 H 0.000000 22 H 3.335655 0.000000 23 H 2.227929 2.697971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.399535 -0.765573 -0.515960 2 1 0 -3.374161 -1.135889 -0.090274 3 6 0 -2.403333 0.757017 -0.517056 4 1 0 -3.378167 1.123153 -0.088242 5 6 0 -1.301277 -1.357924 0.298607 6 1 0 -1.149525 -2.444810 0.193810 7 6 0 -1.305358 1.355414 0.294124 8 1 0 -1.156486 2.442359 0.186125 9 6 0 -0.849064 0.699780 1.435281 10 6 0 -0.847187 -0.697599 1.437792 11 6 0 0.278709 -0.706335 -1.024117 12 6 0 0.276590 0.702342 -1.026700 13 1 0 -0.352294 1.257608 2.243678 14 1 0 -0.348597 -1.250354 2.248502 15 6 0 1.463965 1.141238 -0.243850 16 6 0 1.470328 -1.137679 -0.242262 17 8 0 2.155014 0.003937 0.218169 18 8 0 1.943718 2.222153 0.057812 19 8 0 1.956917 -2.215939 0.058458 20 1 0 -2.356647 1.139684 -1.571243 21 1 0 -2.347147 -1.149146 -1.569610 22 1 0 -0.144721 1.345036 -1.804068 23 1 0 -0.140483 -1.352928 -1.799335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582018 0.8578597 0.6509271 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 468.6366988698 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 -0.009457 -0.000218 0.002573 Ang= -1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515014154674E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000243606 -0.000282905 -0.000208803 2 1 -0.000015209 0.000008376 0.000022215 3 6 0.000191473 0.000145544 -0.000013397 4 1 0.000000349 0.000000836 0.000010206 5 6 -0.000228291 -0.000491289 0.000073840 6 1 -0.000114424 0.000053677 -0.000012805 7 6 0.000324135 0.000075208 -0.000073035 8 1 -0.000057106 0.000034367 0.000010975 9 6 -0.000345571 -0.000061714 0.000193235 10 6 -0.000001779 0.000544554 0.000296578 11 6 0.000183703 -0.000087288 -0.000135180 12 6 0.000446457 -0.000172806 -0.000668909 13 1 -0.000003998 0.000001894 -0.000078143 14 1 -0.000018199 -0.000088959 -0.000114520 15 6 -0.000047157 0.000183751 0.000288844 16 6 -0.000229723 -0.000286310 -0.000039861 17 8 -0.000384203 0.000144243 0.000257330 18 8 0.000164476 0.000329065 0.000083972 19 8 -0.000015952 -0.000035239 -0.000057364 20 1 -0.000037616 -0.000006014 0.000019214 21 1 0.000028371 0.000002105 -0.000052390 22 1 -0.000081735 -0.000053727 0.000075635 23 1 -0.000001607 0.000042631 0.000122365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668909 RMS 0.000196396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599014 RMS 0.000101616 Search for a saddle point. Step number 44 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07410 0.00097 0.00382 0.00826 0.00970 Eigenvalues --- 0.01216 0.01436 0.01674 0.02217 0.02372 Eigenvalues --- 0.02461 0.03355 0.03512 0.03545 0.03749 Eigenvalues --- 0.03866 0.03908 0.03976 0.04297 0.04474 Eigenvalues --- 0.04619 0.05012 0.05241 0.05569 0.06657 Eigenvalues --- 0.07019 0.07092 0.07443 0.08298 0.09112 Eigenvalues --- 0.09741 0.09972 0.10883 0.12306 0.13575 Eigenvalues --- 0.14319 0.14583 0.18237 0.18621 0.26931 Eigenvalues --- 0.33478 0.34255 0.36900 0.38967 0.39388 Eigenvalues --- 0.39495 0.40218 0.40438 0.40632 0.41671 Eigenvalues --- 0.41894 0.42829 0.43424 0.44718 0.45877 Eigenvalues --- 0.48552 0.58289 0.78374 0.88845 0.93288 Eigenvalues --- 0.95280 1.13614 1.24991 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.57544 -0.55872 -0.16831 0.14484 0.13368 D75 D76 D67 D43 D29 1 -0.12214 -0.11935 -0.11638 0.11455 -0.11145 RFO step: Lambda0=2.305808857D-07 Lambda=-7.58731243D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00286880 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000649 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12814 -0.00002 0.00000 0.00002 0.00002 2.12816 R2 2.87729 0.00025 0.00000 0.00031 0.00031 2.87759 R3 2.81599 0.00041 0.00000 0.00129 0.00129 2.81728 R4 2.12126 0.00000 0.00000 -0.00016 -0.00016 2.12109 R5 2.12814 -0.00001 0.00000 -0.00004 -0.00004 2.12810 R6 2.81667 0.00011 0.00000 0.00004 0.00004 2.81671 R7 2.12115 -0.00003 0.00000 0.00000 0.00000 2.12114 R8 2.08327 0.00002 0.00000 -0.00015 -0.00015 2.08312 R9 2.63206 0.00037 0.00000 0.00132 0.00132 2.63338 R10 4.08396 0.00000 0.00000 0.00138 0.00138 4.08534 R11 2.08323 -0.00001 0.00000 -0.00001 -0.00001 2.08322 R12 2.63229 0.00032 0.00000 0.00067 0.00067 2.63296 R13 4.08532 -0.00003 0.00000 0.00106 0.00106 4.08638 R14 2.64067 -0.00008 0.00000 -0.00002 -0.00002 2.64065 R15 2.07995 -0.00002 0.00000 -0.00004 -0.00004 2.07991 R16 2.07988 -0.00001 0.00000 -0.00005 -0.00005 2.07984 R17 2.66202 0.00015 0.00000 -0.00039 -0.00039 2.66163 R18 2.81392 0.00025 0.00000 0.00045 0.00045 2.81437 R19 2.06557 -0.00006 0.00000 -0.00017 -0.00017 2.06541 R20 2.81267 0.00060 0.00000 0.00082 0.00082 2.81349 R21 2.06565 -0.00009 0.00000 -0.00024 -0.00024 2.06542 R22 2.66208 0.00043 0.00000 0.00052 0.00052 2.66259 R23 2.30635 0.00036 0.00000 0.00020 0.00020 2.30655 R24 2.66182 0.00038 0.00000 0.00121 0.00121 2.66303 R25 2.30659 0.00002 0.00000 -0.00005 -0.00005 2.30654 A1 1.90386 0.00002 0.00000 -0.00020 -0.00020 1.90366 A2 1.87601 0.00002 0.00000 -0.00098 -0.00097 1.87504 A3 1.85754 -0.00002 0.00000 0.00027 0.00026 1.85781 A4 1.98203 -0.00009 0.00000 0.00000 0.00000 1.98203 A5 1.91893 0.00002 0.00000 0.00012 0.00012 1.91906 A6 1.92076 0.00006 0.00000 0.00078 0.00078 1.92154 A7 1.90393 -0.00001 0.00000 0.00024 0.00024 1.90417 A8 1.98148 0.00005 0.00000 0.00053 0.00053 1.98201 A9 1.91930 -0.00003 0.00000 -0.00058 -0.00057 1.91872 A10 1.87538 -0.00003 0.00000 -0.00002 -0.00002 1.87537 A11 1.85749 0.00002 0.00000 -0.00019 -0.00019 1.85730 A12 1.92156 -0.00001 0.00000 -0.00002 -0.00002 1.92155 A13 2.02795 0.00004 0.00000 0.00211 0.00211 2.03006 A14 2.09314 -0.00002 0.00000 -0.00108 -0.00108 2.09206 A15 1.65530 0.00003 0.00000 0.00184 0.00183 1.65713 A16 2.09472 -0.00002 0.00000 -0.00090 -0.00090 2.09382 A17 1.70968 0.00006 0.00000 -0.00010 -0.00011 1.70957 A18 1.69038 -0.00009 0.00000 -0.00198 -0.00198 1.68840 A19 2.02863 0.00000 0.00000 0.00106 0.00106 2.02969 A20 2.09231 0.00004 0.00000 0.00046 0.00045 2.09276 A21 1.65615 0.00003 0.00000 -0.00145 -0.00146 1.65470 A22 2.09452 -0.00003 0.00000 -0.00137 -0.00137 2.09314 A23 1.71043 0.00003 0.00000 0.00079 0.00079 1.71122 A24 1.68971 -0.00008 0.00000 0.00031 0.00031 1.69002 A25 2.06303 0.00001 0.00000 0.00019 0.00019 2.06321 A26 2.10715 0.00001 0.00000 0.00030 0.00030 2.10745 A27 2.10004 -0.00001 0.00000 -0.00001 -0.00002 2.10003 A28 2.06256 0.00004 0.00000 0.00036 0.00036 2.06292 A29 2.10836 -0.00012 0.00000 -0.00092 -0.00092 2.10744 A30 2.09919 0.00008 0.00000 0.00108 0.00108 2.10027 A31 1.87709 0.00001 0.00000 0.00102 0.00102 1.87810 A32 1.74807 -0.00009 0.00000 -0.00215 -0.00215 1.74593 A33 1.54614 0.00004 0.00000 0.00000 0.00000 1.54615 A34 1.86695 0.00008 0.00000 0.00047 0.00048 1.86742 A35 2.20144 -0.00002 0.00000 0.00074 0.00074 2.20219 A36 2.10358 -0.00005 0.00000 -0.00079 -0.00079 2.10278 A37 1.87766 0.00005 0.00000 -0.00054 -0.00054 1.87711 A38 1.74501 -0.00002 0.00000 -0.00111 -0.00111 1.74389 A39 1.54564 0.00004 0.00000 0.00155 0.00155 1.54719 A40 1.86786 -0.00002 0.00000 0.00000 -0.00001 1.86785 A41 2.20166 -0.00001 0.00000 0.00016 0.00016 2.20181 A42 2.10383 0.00000 0.00000 -0.00022 -0.00022 2.10361 A43 1.90263 -0.00004 0.00000 -0.00001 -0.00001 1.90262 A44 2.35287 -0.00010 0.00000 -0.00071 -0.00071 2.35216 A45 2.02765 0.00014 0.00000 0.00072 0.00072 2.02837 A46 1.90270 0.00006 0.00000 -0.00033 -0.00033 1.90237 A47 2.35220 -0.00009 0.00000 -0.00007 -0.00006 2.35213 A48 2.02824 0.00003 0.00000 0.00040 0.00040 2.02864 A49 1.88459 -0.00007 0.00000 -0.00010 -0.00010 1.88449 D1 0.00376 -0.00002 0.00000 -0.00838 -0.00838 -0.00461 D2 2.09447 -0.00003 0.00000 -0.00789 -0.00789 2.08659 D3 -2.02719 -0.00002 0.00000 -0.00796 -0.00797 -2.03516 D4 -2.08805 0.00000 0.00000 -0.00700 -0.00699 -2.09505 D5 0.00266 -0.00001 0.00000 -0.00650 -0.00650 -0.00385 D6 2.16418 0.00000 0.00000 -0.00658 -0.00658 2.15760 D7 2.03454 -0.00002 0.00000 -0.00811 -0.00811 2.02644 D8 -2.15793 -0.00003 0.00000 -0.00762 -0.00762 -2.16555 D9 0.00359 -0.00002 0.00000 -0.00770 -0.00770 -0.00411 D10 1.21045 -0.00002 0.00000 0.00508 0.00508 1.21552 D11 -1.54534 -0.00003 0.00000 0.00488 0.00488 -1.54046 D12 2.97903 0.00006 0.00000 0.00631 0.00631 2.98533 D13 -2.96518 -0.00004 0.00000 0.00414 0.00414 -2.96103 D14 0.56222 -0.00005 0.00000 0.00395 0.00394 0.56616 D15 -1.19660 0.00005 0.00000 0.00537 0.00537 -1.19123 D16 -0.80558 -0.00004 0.00000 0.00490 0.00490 -0.80068 D17 2.72182 -0.00004 0.00000 0.00470 0.00470 2.72652 D18 0.96300 0.00005 0.00000 0.00613 0.00613 0.96913 D19 2.96236 0.00001 0.00000 0.00485 0.00485 2.96721 D20 -0.56602 0.00003 0.00000 0.00493 0.00493 -0.56109 D21 1.19236 -0.00004 0.00000 0.00451 0.00451 1.19687 D22 -1.21395 0.00001 0.00000 0.00547 0.00547 -1.20848 D23 1.54085 0.00003 0.00000 0.00556 0.00556 1.54640 D24 -2.98396 -0.00004 0.00000 0.00513 0.00513 -2.97882 D25 0.80208 0.00001 0.00000 0.00523 0.00523 0.80731 D26 -2.72631 0.00003 0.00000 0.00531 0.00531 -2.72099 D27 -0.96792 -0.00004 0.00000 0.00489 0.00489 -0.96303 D28 -0.58940 0.00003 0.00000 0.00086 0.00086 -0.58855 D29 2.72477 -0.00003 0.00000 -0.00267 -0.00267 2.72211 D30 2.95279 0.00001 0.00000 -0.00001 -0.00001 2.95278 D31 -0.01622 -0.00005 0.00000 -0.00353 -0.00353 -0.01975 D32 1.14945 0.00001 0.00000 0.00158 0.00158 1.15103 D33 -1.81956 -0.00006 0.00000 -0.00194 -0.00194 -1.82151 D34 1.10692 -0.00003 0.00000 -0.00244 -0.00244 1.10448 D35 3.05417 0.00002 0.00000 -0.00248 -0.00248 3.05169 D36 -1.12100 -0.00003 0.00000 -0.00345 -0.00345 -1.12445 D37 -3.12846 0.00003 0.00000 0.00008 0.00008 -3.12838 D38 -1.18122 0.00008 0.00000 0.00004 0.00004 -1.18118 D39 0.92681 0.00003 0.00000 -0.00094 -0.00094 0.92587 D40 -1.00427 0.00000 0.00000 -0.00135 -0.00135 -1.00562 D41 0.94297 0.00005 0.00000 -0.00139 -0.00139 0.94158 D42 3.05100 0.00000 0.00000 -0.00236 -0.00236 3.04863 D43 0.59001 -0.00002 0.00000 -0.00014 -0.00014 0.58986 D44 -2.72338 0.00002 0.00000 0.00299 0.00299 -2.72039 D45 -2.95303 0.00000 0.00000 0.00050 0.00050 -2.95253 D46 0.01677 0.00005 0.00000 0.00364 0.00364 0.02040 D47 -1.14926 -0.00001 0.00000 0.00128 0.00128 -1.14798 D48 1.82053 0.00003 0.00000 0.00441 0.00441 1.82495 D49 -1.10674 -0.00003 0.00000 -0.00161 -0.00160 -1.10834 D50 -3.05390 -0.00001 0.00000 -0.00097 -0.00097 -3.05487 D51 1.12133 -0.00002 0.00000 -0.00096 -0.00096 1.12037 D52 3.12764 -0.00004 0.00000 -0.00253 -0.00253 3.12511 D53 1.18048 -0.00002 0.00000 -0.00190 -0.00190 1.17859 D54 -0.92747 -0.00003 0.00000 -0.00189 -0.00189 -0.92935 D55 1.00365 0.00000 0.00000 -0.00136 -0.00136 1.00229 D56 -0.94351 0.00002 0.00000 -0.00073 -0.00073 -0.94424 D57 -3.05146 0.00001 0.00000 -0.00072 -0.00072 -3.05218 D58 0.00045 0.00001 0.00000 -0.00254 -0.00254 -0.00209 D59 2.97040 0.00005 0.00000 0.00076 0.00076 2.97116 D60 -2.97007 -0.00004 0.00000 -0.00570 -0.00570 -2.97577 D61 -0.00012 0.00000 0.00000 -0.00240 -0.00239 -0.00251 D62 0.00018 0.00002 0.00000 0.00147 0.00147 0.00165 D63 1.86223 0.00000 0.00000 -0.00002 -0.00002 1.86222 D64 -1.77072 -0.00007 0.00000 -0.00023 -0.00023 -1.77094 D65 -1.86470 0.00008 0.00000 0.00327 0.00327 -1.86144 D66 -0.00265 0.00006 0.00000 0.00178 0.00178 -0.00087 D67 2.64758 0.00000 0.00000 0.00157 0.00157 2.64916 D68 1.77120 0.00007 0.00000 0.00265 0.00265 1.77384 D69 -2.64994 0.00005 0.00000 0.00116 0.00116 -2.64878 D70 0.00030 -0.00001 0.00000 0.00095 0.00095 0.00125 D71 -1.94735 -0.00004 0.00000 -0.00351 -0.00351 -1.95087 D72 1.20511 -0.00003 0.00000 -0.00409 -0.00409 1.20102 D73 0.00777 -0.00004 0.00000 -0.00312 -0.00312 0.00465 D74 -3.12296 -0.00003 0.00000 -0.00369 -0.00369 -3.12665 D75 2.68839 -0.00002 0.00000 -0.00204 -0.00204 2.68635 D76 -0.44233 -0.00001 0.00000 -0.00262 -0.00262 -0.44495 D77 1.95152 -0.00003 0.00000 -0.00094 -0.00094 1.95058 D78 -1.20018 0.00000 0.00000 -0.00133 -0.00133 -1.20151 D79 -0.00328 -0.00007 0.00000 0.00010 0.00010 -0.00318 D80 3.12821 -0.00003 0.00000 -0.00029 -0.00029 3.12792 D81 -2.68662 0.00000 0.00000 0.00017 0.00017 -2.68645 D82 0.44486 0.00003 0.00000 -0.00022 -0.00022 0.44465 D83 0.00815 0.00004 0.00000 -0.00206 -0.00206 0.00610 D84 -3.12545 0.00001 0.00000 -0.00174 -0.00174 -3.12719 D85 -0.00981 0.00000 0.00000 0.00317 0.00317 -0.00664 D86 3.12318 -0.00001 0.00000 0.00363 0.00363 3.12681 Item Value Threshold Converged? Maximum Force 0.000599 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.016194 0.001800 NO RMS Displacement 0.002869 0.001200 NO Predicted change in Energy=-3.683929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493743 1.161257 1.506894 2 1 0 -3.735134 0.990079 0.420296 3 6 0 -2.616448 2.399537 1.632610 4 1 0 -2.429512 2.824434 0.606594 5 6 0 -4.787318 1.270453 2.239938 6 1 0 -5.378228 0.344142 2.328985 7 6 0 -3.225496 3.479751 2.459596 8 1 0 -2.566612 4.323422 2.722960 9 6 0 -4.608647 3.646945 2.474636 10 6 0 -5.412806 2.509628 2.362889 11 6 0 -3.890012 1.242984 4.206602 12 6 0 -3.078102 2.388250 4.320501 13 1 0 -5.055061 4.620361 2.728772 14 1 0 -6.498447 2.577790 2.530417 15 6 0 -3.783313 3.333796 5.228936 16 6 0 -5.097218 1.479969 5.045954 17 8 0 -4.998914 2.753216 5.641825 18 8 0 -3.536971 4.443245 5.674174 19 8 0 -6.095550 0.832596 5.318033 20 1 0 -1.612200 2.116641 2.046585 21 1 0 -2.929301 0.255123 1.853569 22 1 0 -1.989966 2.419576 4.222710 23 1 0 -3.545564 0.225372 4.005620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126174 0.000000 3 C 1.522757 2.169732 0.000000 4 H 2.170089 2.259250 1.126140 0.000000 5 C 1.490842 2.120565 2.521181 3.262195 0.000000 6 H 2.212418 2.600017 3.512409 4.220593 1.102341 7 C 2.520915 3.258365 1.490539 2.120529 2.714505 8 H 3.512503 4.216501 2.211941 2.597069 3.805978 9 C 2.891051 3.470198 2.496776 2.985755 2.394728 10 C 2.496724 2.982831 2.892239 3.476164 1.393523 11 C 2.729859 3.797902 3.095968 4.194532 2.161870 12 C 3.097523 4.195017 2.727271 3.795264 2.915413 13 H 3.986991 4.500024 3.475696 3.823937 3.395958 14 H 3.475976 3.822216 3.988452 4.507567 2.172895 15 C 4.319418 5.349612 3.894609 4.843374 3.768225 16 C 3.898417 4.846853 4.318651 5.350903 2.830842 17 O 4.679479 5.654216 4.677076 5.653357 3.717014 18 O 5.304671 6.290219 4.621509 5.433910 4.839830 19 O 4.626251 5.439135 5.304885 6.293243 3.373108 20 H 2.178125 2.901863 1.122461 1.800707 3.291625 21 H 1.122434 1.801055 2.178351 2.899327 2.152301 22 H 3.349682 4.421247 2.664864 3.665161 3.616221 23 H 2.668744 3.670867 3.349840 4.421999 2.398287 6 7 8 9 10 6 H 0.000000 7 C 3.805701 0.000000 8 H 4.888259 1.102393 0.000000 9 C 3.394403 1.393301 2.165454 0.000000 10 C 2.166027 2.394748 3.394160 1.397373 0.000000 11 C 2.558935 2.914917 3.666290 3.048797 2.706024 12 C 3.665390 2.162421 2.560987 2.708153 3.049232 13 H 4.307007 2.172730 2.506109 1.100640 2.171876 14 H 2.506921 3.395697 4.306232 2.171992 1.100603 15 C 4.459988 2.828729 2.956289 2.892301 3.398342 16 C 2.958207 3.767190 4.459316 3.397964 2.891130 17 O 4.113687 3.714761 4.111133 3.313932 3.313919 18 O 5.602067 3.370289 3.108958 3.466933 4.268751 19 O 3.112482 4.838936 5.601221 4.268061 3.465753 20 H 4.171866 2.152061 2.497653 3.391718 3.833940 21 H 2.496234 3.294424 4.175937 3.835412 3.392639 22 H 4.401584 2.399808 2.491265 3.379303 3.896522 23 H 2.486738 3.617128 4.404269 3.896308 3.376830 11 12 13 14 15 11 C 0.000000 12 C 1.408476 0.000000 13 H 3.866263 3.379983 0.000000 14 H 3.375683 3.865111 2.508945 0.000000 15 C 2.329816 1.488837 3.086003 3.901987 0.000000 16 C 1.489302 2.329825 3.902970 3.081653 2.279584 17 O 2.360154 2.359791 3.460529 3.458357 1.408984 18 O 3.538372 2.503198 3.318336 4.704622 1.220573 19 O 2.503616 3.538378 4.704684 3.313432 3.407400 20 H 3.258432 2.719068 4.311297 4.931750 4.040118 21 H 2.726830 3.264678 4.933573 4.311811 4.647652 22 H 2.234906 1.092971 4.058339 4.818225 2.250419 23 H 1.092965 2.235109 4.819216 4.053346 3.348929 16 17 18 19 20 16 C 0.000000 17 O 1.409214 0.000000 18 O 3.407351 2.234843 0.000000 19 O 1.220568 2.235225 4.439589 0.000000 20 H 4.641865 4.980041 4.719876 5.696628 0.000000 21 H 4.048634 4.987449 5.701461 4.728755 2.288506 22 H 3.348972 3.343497 2.931759 4.535864 2.229349 23 H 2.250320 3.343559 4.535924 2.931481 3.339552 21 22 23 21 H 0.000000 22 H 3.343657 0.000000 23 H 2.238747 2.698434 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403206 -0.760371 -0.514952 2 1 0 -3.376975 -1.126439 -0.083634 3 6 0 -2.400548 0.762383 -0.515692 4 1 0 -3.374808 1.132803 -0.089315 5 6 0 -1.303351 -1.357843 0.294960 6 1 0 -1.152303 -2.444505 0.187704 7 6 0 -1.301949 1.356661 0.297709 8 1 0 -1.150903 2.443749 0.194294 9 6 0 -0.845956 0.696752 1.436954 10 6 0 -0.845374 -0.700619 1.435233 11 6 0 0.277661 -0.704258 -1.026747 12 6 0 0.277721 0.704217 -1.027065 13 1 0 -0.351061 1.251641 2.248488 14 1 0 -0.348066 -1.257298 2.244010 15 6 0 1.466113 1.140136 -0.243270 16 6 0 1.467225 -1.139447 -0.243441 17 8 0 2.155583 0.000788 0.216896 18 8 0 1.947086 2.220312 0.059525 19 8 0 1.949340 -2.219276 0.058752 20 1 0 -2.349982 1.144484 -1.569903 21 1 0 -2.358314 -1.144006 -1.568834 22 1 0 -0.142327 1.348876 -1.803313 23 1 0 -0.141357 -1.349558 -1.803010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576166 0.8583292 0.6510698 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 468.6257817761 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000758 -0.000173 0.000888 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515024729594E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000309487 -0.000130461 0.000097054 2 1 0.000005437 -0.000022808 0.000028226 3 6 0.000118634 0.000108683 0.000038988 4 1 -0.000034272 -0.000024985 -0.000009035 5 6 0.000038712 0.000384084 0.000117573 6 1 0.000025402 0.000004205 -0.000095736 7 6 -0.000162637 0.000017086 0.000008946 8 1 0.000043138 -0.000055556 -0.000012373 9 6 -0.000094020 -0.000282102 -0.000025411 10 6 0.000386237 -0.000067057 -0.000069494 11 6 -0.000128547 -0.000158909 -0.000130189 12 6 0.000121151 0.000081939 -0.000407388 13 1 0.000040956 -0.000030751 0.000069411 14 1 0.000014793 -0.000018048 -0.000007343 15 6 -0.000071536 -0.000041256 0.000276532 16 6 0.000122092 0.000192196 0.000120187 17 8 -0.000176349 -0.000124393 -0.000137949 18 8 -0.000003164 0.000029292 0.000018716 19 8 0.000056366 0.000064969 0.000011160 20 1 0.000001018 0.000025695 0.000016011 21 1 -0.000036676 0.000031375 0.000044810 22 1 -0.000028118 -0.000016037 0.000038229 23 1 0.000070869 0.000032840 0.000009074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407388 RMS 0.000126090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349988 RMS 0.000061759 Search for a saddle point. Step number 45 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07309 0.00015 0.00418 0.00860 0.00983 Eigenvalues --- 0.01292 0.01427 0.01602 0.02256 0.02355 Eigenvalues --- 0.02418 0.03324 0.03518 0.03572 0.03752 Eigenvalues --- 0.03854 0.03920 0.03984 0.04295 0.04450 Eigenvalues --- 0.04619 0.05013 0.05264 0.05486 0.06659 Eigenvalues --- 0.06938 0.07077 0.07419 0.08289 0.09097 Eigenvalues --- 0.09753 0.09945 0.10842 0.12307 0.13566 Eigenvalues --- 0.14326 0.14585 0.18252 0.18618 0.27026 Eigenvalues --- 0.33677 0.34289 0.36885 0.38971 0.39417 Eigenvalues --- 0.39500 0.40218 0.40441 0.40632 0.41673 Eigenvalues --- 0.41888 0.42855 0.43470 0.44711 0.45880 Eigenvalues --- 0.48525 0.58551 0.78371 0.88863 0.93273 Eigenvalues --- 0.95280 1.13643 1.24878 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.57380 -0.55459 -0.16562 0.14700 0.13467 D75 D76 D44 D43 D29 1 -0.12453 -0.12246 0.11876 0.11858 -0.11840 RFO step: Lambda0=2.983147336D-07 Lambda=-3.55293722D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00250931 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000585 RMS(Int)= 0.00000123 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12816 -0.00002 0.00000 -0.00010 -0.00010 2.12806 R2 2.87759 0.00009 0.00000 0.00015 0.00015 2.87775 R3 2.81728 -0.00029 0.00000 -0.00042 -0.00042 2.81686 R4 2.12109 -0.00003 0.00000 0.00007 0.00007 2.12117 R5 2.12810 -0.00001 0.00000 0.00004 0.00004 2.12813 R6 2.81671 -0.00008 0.00000 -0.00016 -0.00016 2.81655 R7 2.12114 0.00000 0.00000 -0.00005 -0.00005 2.12109 R8 2.08312 -0.00002 0.00000 0.00005 0.00005 2.08318 R9 2.63338 -0.00035 0.00000 -0.00056 -0.00056 2.63282 R10 4.08534 -0.00012 0.00000 0.00031 0.00031 4.08565 R11 2.08322 -0.00002 0.00000 -0.00006 -0.00006 2.08316 R12 2.63296 -0.00013 0.00000 -0.00032 -0.00032 2.63264 R13 4.08638 -0.00014 0.00000 0.00027 0.00027 4.08666 R14 2.64065 -0.00025 0.00000 -0.00008 -0.00008 2.64058 R15 2.07991 -0.00003 0.00000 0.00000 0.00000 2.07991 R16 2.07984 -0.00002 0.00000 0.00010 0.00010 2.07994 R17 2.66163 -0.00001 0.00000 0.00009 0.00009 2.66173 R18 2.81437 0.00001 0.00000 -0.00010 -0.00010 2.81427 R19 2.06541 -0.00001 0.00000 -0.00006 -0.00006 2.06535 R20 2.81349 0.00023 0.00000 -0.00007 -0.00007 2.81343 R21 2.06542 -0.00003 0.00000 -0.00004 -0.00004 2.06538 R22 2.66259 -0.00001 0.00000 0.00020 0.00020 2.66279 R23 2.30655 0.00003 0.00000 0.00009 0.00009 2.30664 R24 2.66303 -0.00021 0.00000 -0.00035 -0.00035 2.66268 R25 2.30654 -0.00008 0.00000 -0.00002 -0.00002 2.30652 A1 1.90366 -0.00002 0.00000 0.00022 0.00022 1.90388 A2 1.87504 0.00000 0.00000 0.00061 0.00061 1.87565 A3 1.85781 0.00001 0.00000 -0.00018 -0.00019 1.85762 A4 1.98203 0.00002 0.00000 -0.00001 -0.00002 1.98200 A5 1.91906 0.00003 0.00000 -0.00018 -0.00018 1.91887 A6 1.92154 -0.00003 0.00000 -0.00043 -0.00043 1.92111 A7 1.90417 -0.00002 0.00000 -0.00029 -0.00029 1.90389 A8 1.98201 -0.00009 0.00000 0.00001 0.00000 1.98201 A9 1.91872 0.00007 0.00000 0.00022 0.00022 1.91895 A10 1.87537 0.00006 0.00000 -0.00033 -0.00032 1.87504 A11 1.85730 0.00000 0.00000 0.00036 0.00036 1.85766 A12 1.92155 -0.00001 0.00000 0.00003 0.00003 1.92158 A13 2.03006 -0.00007 0.00000 -0.00064 -0.00064 2.02943 A14 2.09206 0.00003 0.00000 0.00082 0.00082 2.09288 A15 1.65713 -0.00001 0.00000 -0.00175 -0.00175 1.65538 A16 2.09382 0.00003 0.00000 -0.00005 -0.00005 2.09377 A17 1.70957 0.00001 0.00000 0.00084 0.00084 1.71041 A18 1.68840 0.00002 0.00000 0.00053 0.00053 1.68894 A19 2.02969 -0.00002 0.00000 0.00003 0.00003 2.02972 A20 2.09276 -0.00002 0.00000 -0.00043 -0.00043 2.09233 A21 1.65470 0.00000 0.00000 0.00102 0.00102 1.65572 A22 2.09314 0.00005 0.00000 0.00049 0.00048 2.09363 A23 1.71122 -0.00001 0.00000 -0.00062 -0.00062 1.71061 A24 1.69002 -0.00002 0.00000 -0.00060 -0.00060 1.68942 A25 2.06321 0.00002 0.00000 -0.00016 -0.00016 2.06305 A26 2.10745 -0.00004 0.00000 -0.00005 -0.00005 2.10739 A27 2.10003 0.00002 0.00000 0.00005 0.00005 2.10008 A28 2.06292 0.00007 0.00000 0.00032 0.00032 2.06323 A29 2.10744 -0.00006 0.00000 -0.00032 -0.00032 2.10712 A30 2.10027 -0.00002 0.00000 -0.00018 -0.00018 2.10009 A31 1.87810 -0.00002 0.00000 -0.00076 -0.00076 1.87734 A32 1.74593 0.00003 0.00000 0.00063 0.00063 1.74656 A33 1.54615 0.00002 0.00000 0.00011 0.00011 1.54626 A34 1.86742 -0.00004 0.00000 -0.00005 -0.00005 1.86737 A35 2.20219 0.00000 0.00000 -0.00018 -0.00018 2.20200 A36 2.10278 0.00003 0.00000 0.00027 0.00027 2.10306 A37 1.87711 -0.00002 0.00000 0.00065 0.00065 1.87777 A38 1.74389 0.00008 0.00000 -0.00016 -0.00016 1.74373 A39 1.54719 0.00000 0.00000 -0.00063 -0.00063 1.54656 A40 1.86785 -0.00007 0.00000 -0.00006 -0.00006 1.86779 A41 2.20181 0.00003 0.00000 -0.00005 -0.00005 2.20177 A42 2.10361 0.00002 0.00000 0.00021 0.00021 2.10382 A43 1.90262 0.00001 0.00000 0.00002 0.00001 1.90263 A44 2.35216 0.00001 0.00000 -0.00005 -0.00005 2.35210 A45 2.02837 -0.00002 0.00000 0.00004 0.00004 2.02841 A46 1.90237 0.00014 0.00000 0.00017 0.00017 1.90254 A47 2.35213 -0.00003 0.00000 -0.00007 -0.00007 2.35206 A48 2.02864 -0.00011 0.00000 -0.00010 -0.00010 2.02854 A49 1.88449 -0.00004 0.00000 -0.00009 -0.00009 1.88440 D1 -0.00461 0.00001 0.00000 0.00836 0.00836 0.00375 D2 2.08659 0.00001 0.00000 0.00775 0.00775 2.09433 D3 -2.03516 -0.00001 0.00000 0.00796 0.00796 -2.02720 D4 -2.09505 0.00002 0.00000 0.00744 0.00744 -2.08760 D5 -0.00385 0.00001 0.00000 0.00683 0.00683 0.00299 D6 2.15760 -0.00001 0.00000 0.00704 0.00704 2.16464 D7 2.02644 0.00003 0.00000 0.00816 0.00816 2.03460 D8 -2.16555 0.00002 0.00000 0.00755 0.00755 -2.15800 D9 -0.00411 0.00000 0.00000 0.00776 0.00776 0.00365 D10 1.21552 -0.00003 0.00000 -0.00572 -0.00572 1.20980 D11 -1.54046 -0.00002 0.00000 -0.00606 -0.00606 -1.54653 D12 2.98533 -0.00003 0.00000 -0.00580 -0.00580 2.97953 D13 -2.96103 -0.00004 0.00000 -0.00503 -0.00503 -2.96607 D14 0.56616 -0.00003 0.00000 -0.00538 -0.00538 0.56079 D15 -1.19123 -0.00005 0.00000 -0.00511 -0.00511 -1.19634 D16 -0.80068 -0.00002 0.00000 -0.00561 -0.00562 -0.80630 D17 2.72652 -0.00001 0.00000 -0.00596 -0.00596 2.72056 D18 0.96913 -0.00002 0.00000 -0.00569 -0.00569 0.96343 D19 2.96721 0.00001 0.00000 -0.00478 -0.00478 2.96243 D20 -0.56109 0.00006 0.00000 -0.00445 -0.00445 -0.56553 D21 1.19687 0.00003 0.00000 -0.00462 -0.00462 1.19225 D22 -1.20848 -0.00004 0.00000 -0.00536 -0.00536 -1.21385 D23 1.54640 0.00001 0.00000 -0.00503 -0.00503 1.54137 D24 -2.97882 -0.00002 0.00000 -0.00520 -0.00520 -2.98403 D25 0.80731 -0.00001 0.00000 -0.00510 -0.00510 0.80221 D26 -2.72099 0.00003 0.00000 -0.00476 -0.00476 -2.72576 D27 -0.96303 0.00001 0.00000 -0.00494 -0.00494 -0.96797 D28 -0.58855 -0.00001 0.00000 0.00047 0.00047 -0.58807 D29 2.72211 0.00000 0.00000 0.00169 0.00169 2.72379 D30 2.95278 0.00002 0.00000 0.00024 0.00024 2.95302 D31 -0.01975 0.00003 0.00000 0.00145 0.00145 -0.01830 D32 1.15103 -0.00001 0.00000 -0.00108 -0.00108 1.14995 D33 -1.82151 0.00000 0.00000 0.00014 0.00014 -1.82137 D34 1.10448 0.00007 0.00000 0.00063 0.00063 1.10511 D35 3.05169 0.00004 0.00000 0.00060 0.00059 3.05228 D36 -1.12445 0.00007 0.00000 0.00094 0.00094 -1.12351 D37 -3.12838 0.00001 0.00000 -0.00023 -0.00024 -3.12862 D38 -1.18118 -0.00003 0.00000 -0.00027 -0.00027 -1.18145 D39 0.92587 0.00000 0.00000 0.00008 0.00008 0.92595 D40 -1.00562 0.00004 0.00000 0.00003 0.00003 -1.00559 D41 0.94158 0.00000 0.00000 0.00000 0.00000 0.94158 D42 3.04863 0.00004 0.00000 0.00034 0.00034 3.04898 D43 0.58986 -0.00004 0.00000 -0.00045 -0.00045 0.58941 D44 -2.72039 -0.00005 0.00000 -0.00158 -0.00158 -2.72198 D45 -2.95253 -0.00001 0.00000 -0.00022 -0.00022 -2.95274 D46 0.02040 -0.00001 0.00000 -0.00135 -0.00135 0.01906 D47 -1.14798 -0.00002 0.00000 -0.00119 -0.00119 -1.14918 D48 1.82495 -0.00003 0.00000 -0.00232 -0.00232 1.82262 D49 -1.10834 -0.00003 0.00000 0.00028 0.00028 -1.10806 D50 -3.05487 0.00003 0.00000 0.00021 0.00021 -3.05466 D51 1.12037 0.00000 0.00000 0.00013 0.00014 1.12051 D52 3.12511 -0.00001 0.00000 0.00015 0.00015 3.12526 D53 1.17859 0.00005 0.00000 0.00008 0.00008 1.17867 D54 -0.92935 0.00002 0.00000 0.00000 0.00000 -0.92935 D55 1.00229 -0.00005 0.00000 -0.00007 -0.00007 1.00222 D56 -0.94424 0.00000 0.00000 -0.00014 -0.00014 -0.94438 D57 -3.05218 -0.00003 0.00000 -0.00022 -0.00022 -3.05239 D58 -0.00209 0.00002 0.00000 0.00228 0.00228 0.00019 D59 2.97116 0.00001 0.00000 0.00106 0.00106 2.97222 D60 -2.97577 0.00003 0.00000 0.00341 0.00341 -2.97235 D61 -0.00251 0.00002 0.00000 0.00219 0.00219 -0.00032 D62 0.00165 -0.00002 0.00000 0.00031 0.00030 0.00196 D63 1.86222 0.00004 0.00000 0.00036 0.00036 1.86258 D64 -1.77094 -0.00002 0.00000 0.00063 0.00063 -1.77031 D65 -1.86144 -0.00002 0.00000 -0.00007 -0.00007 -1.86151 D66 -0.00087 0.00003 0.00000 -0.00001 -0.00001 -0.00088 D67 2.64916 -0.00002 0.00000 0.00025 0.00025 2.64941 D68 1.77384 -0.00001 0.00000 -0.00024 -0.00024 1.77360 D69 -2.64878 0.00004 0.00000 -0.00019 -0.00019 -2.64896 D70 0.00125 -0.00001 0.00000 0.00008 0.00008 0.00133 D71 -1.95087 0.00003 0.00000 0.00178 0.00178 -1.94909 D72 1.20102 0.00002 0.00000 0.00205 0.00205 1.20307 D73 0.00465 0.00000 0.00000 0.00119 0.00119 0.00584 D74 -3.12665 -0.00001 0.00000 0.00146 0.00146 -3.12519 D75 2.68635 -0.00001 0.00000 0.00120 0.00120 2.68755 D76 -0.44495 -0.00002 0.00000 0.00148 0.00148 -0.44348 D77 1.95058 -0.00007 0.00000 -0.00054 -0.00054 1.95004 D78 -1.20151 -0.00002 0.00000 -0.00054 -0.00054 -1.20205 D79 -0.00318 -0.00006 0.00000 -0.00116 -0.00116 -0.00435 D80 3.12792 -0.00001 0.00000 -0.00117 -0.00117 3.12675 D81 -2.68645 -0.00001 0.00000 -0.00133 -0.00133 -2.68778 D82 0.44465 0.00004 0.00000 -0.00133 -0.00133 0.44331 D83 0.00610 0.00006 0.00000 0.00191 0.00190 0.00800 D84 -3.12719 0.00002 0.00000 0.00191 0.00191 -3.12528 D85 -0.00664 -0.00004 0.00000 -0.00191 -0.00191 -0.00855 D86 3.12681 -0.00003 0.00000 -0.00213 -0.00213 3.12467 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.014790 0.001800 NO RMS Displacement 0.002509 0.001200 NO Predicted change in Energy=-1.627620D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.492653 1.160682 1.509000 2 1 0 -3.731175 0.983704 0.422753 3 6 0 -2.617174 2.400727 1.630902 4 1 0 -2.435596 2.825674 0.603922 5 6 0 -4.787490 1.271369 2.239127 6 1 0 -5.379192 0.345374 2.326539 7 6 0 -3.225109 3.480092 2.459664 8 1 0 -2.565538 4.322841 2.724130 9 6 0 -4.608047 3.647596 2.475288 10 6 0 -5.412313 2.510592 2.361642 11 6 0 -3.890998 1.242399 4.206320 12 6 0 -3.078617 2.387402 4.320111 13 1 0 -5.054126 4.620409 2.732310 14 1 0 -6.498089 2.578942 2.528566 15 6 0 -3.783312 3.333048 5.228784 16 6 0 -5.097830 1.479804 5.045994 17 8 0 -4.999813 2.753412 5.640707 18 8 0 -3.535997 4.441992 5.674865 19 8 0 -6.095712 0.832252 5.319258 20 1 0 -1.610726 2.120111 2.040994 21 1 0 -2.927720 0.257015 1.861395 22 1 0 -1.990534 2.418330 4.221816 23 1 0 -3.546804 0.224799 4.005010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126120 0.000000 3 C 1.522838 2.169926 0.000000 4 H 2.169961 2.259248 1.126160 0.000000 5 C 1.490618 2.120794 2.521044 3.259013 0.000000 6 H 2.211815 2.597658 3.512425 4.217114 1.102369 7 C 2.520913 3.261451 1.490456 2.120229 2.714430 8 H 3.512169 4.219583 2.211863 2.598783 3.805757 9 C 2.891808 3.475360 2.496247 2.982802 2.394667 10 C 2.496868 2.986118 2.891169 3.471268 1.393229 11 C 2.727800 3.795767 3.097923 4.195500 2.162033 12 C 3.094933 4.193519 2.728544 3.796790 2.914836 13 H 3.988031 4.506648 3.475460 3.822016 3.395643 14 H 3.476150 3.825578 3.987363 4.502108 2.172480 15 C 4.317459 5.349773 3.895364 4.843874 3.767884 16 C 3.897276 4.846465 4.320256 5.350781 2.831653 17 O 4.677534 5.654056 4.677595 5.652400 3.716487 18 O 5.303141 6.291466 4.622190 5.434872 4.839771 19 O 4.626214 5.439645 5.307007 6.293217 3.375126 20 H 2.178341 2.899384 1.122434 1.800946 3.294154 21 H 1.122474 1.800919 2.178318 2.901971 2.151823 22 H 3.346254 4.418242 2.665676 3.667856 3.615182 23 H 2.666247 3.666400 3.351904 4.423429 2.398531 6 7 8 9 10 6 H 0.000000 7 C 3.805818 0.000000 8 H 4.888248 1.102362 0.000000 9 C 3.394328 1.393133 2.165577 0.000000 10 C 2.165756 2.394452 3.394080 1.397332 0.000000 11 C 2.559873 2.915731 3.666450 3.048869 2.706575 12 C 3.665631 2.162566 2.560533 2.707511 3.049084 13 H 4.306535 2.172547 2.506328 1.100641 2.171870 14 H 2.506307 3.395470 4.306319 2.171892 1.100656 15 C 4.460500 2.828647 2.955665 2.891518 3.398615 16 C 2.959989 3.767936 4.459419 3.398197 2.892606 17 O 4.114157 3.714388 4.110380 3.312540 3.313817 18 O 5.602762 3.370375 3.108509 3.466649 4.269464 19 O 3.115577 4.840320 5.601878 4.269365 3.468624 20 H 4.175232 2.151991 2.496069 3.392014 3.835017 21 H 2.496773 3.291594 4.172102 3.833589 3.391469 22 H 4.401389 2.399312 2.490152 3.378289 3.895810 23 H 2.487860 3.617805 4.404257 3.896386 3.377222 11 12 13 14 15 11 C 0.000000 12 C 1.408525 0.000000 13 H 3.864779 3.377878 0.000000 14 H 3.376112 3.865114 2.508810 0.000000 15 C 2.329773 1.488801 3.082961 3.902547 0.000000 16 C 1.489248 2.329778 3.901082 3.083224 2.279448 17 O 2.360106 2.359859 3.456501 3.458423 1.409090 18 O 3.538368 2.503178 3.315898 4.705756 1.220619 19 O 2.503521 3.538312 4.703970 3.316745 3.407251 20 H 3.264759 2.724063 4.311196 4.933008 4.043928 21 H 2.719845 3.256778 4.931460 4.310916 4.640402 22 H 2.234909 1.092951 4.056276 4.817774 2.250499 23 H 1.092934 2.235026 4.818004 4.053635 3.348846 16 17 18 19 20 16 C 0.000000 17 O 1.409031 0.000000 18 O 3.407251 2.235001 0.000000 19 O 1.220559 2.234990 4.439462 0.000000 20 H 4.647571 4.984467 4.722586 5.702692 0.000000 21 H 4.043051 4.980840 5.694435 4.724816 2.288637 22 H 3.348939 3.343844 2.931726 4.535693 2.233646 23 H 2.250415 3.343744 4.535775 2.931413 3.346335 21 22 23 21 H 0.000000 22 H 3.334845 0.000000 23 H 2.231453 2.698251 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.400905 -0.762049 -0.516939 2 1 0 -3.375663 -1.131906 -0.091263 3 6 0 -2.402346 0.760786 -0.514285 4 1 0 -3.376229 1.127329 -0.083662 5 6 0 -1.302829 -1.358251 0.295902 6 1 0 -1.152132 -2.445135 0.190105 7 6 0 -1.303093 1.356178 0.297263 8 1 0 -1.152220 2.443113 0.192324 9 6 0 -0.846149 0.697222 1.436473 10 6 0 -0.846129 -0.700111 1.435798 11 6 0 0.278345 -0.705174 -1.026128 12 6 0 0.276957 0.703350 -1.027104 13 1 0 -0.349250 1.252565 2.246470 14 1 0 -0.348951 -1.256244 2.245103 15 6 0 1.464983 1.140757 -0.243651 16 6 0 1.468428 -1.138688 -0.242785 17 8 0 2.154827 0.002214 0.218265 18 8 0 1.945464 2.221590 0.057760 19 8 0 1.952369 -2.217866 0.058780 20 1 0 -2.356048 1.145596 -1.567678 21 1 0 -2.350029 -1.143030 -1.571554 22 1 0 -0.144052 1.347161 -1.803507 23 1 0 -0.140285 -1.351087 -1.802047 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576651 0.8582716 0.6510477 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 468.6297740740 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000167 0.000036 -0.000378 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515040312599E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090908 -0.000113431 0.000030730 2 1 -0.000006519 0.000012024 0.000011924 3 6 0.000112461 0.000049572 -0.000003896 4 1 0.000007802 -0.000022661 -0.000001816 5 6 -0.000040923 0.000163675 0.000006126 6 1 0.000015221 0.000002608 -0.000042834 7 6 -0.000092837 0.000069533 -0.000022006 8 1 0.000031614 -0.000020408 -0.000019515 9 6 -0.000077349 -0.000150478 0.000044145 10 6 0.000124890 -0.000024523 0.000048753 11 6 0.000005501 -0.000000815 -0.000035257 12 6 0.000096497 -0.000095438 -0.000320541 13 1 0.000017408 -0.000013023 0.000003776 14 1 0.000020625 -0.000000983 -0.000029927 15 6 -0.000107732 0.000090630 0.000293307 16 6 0.000059104 0.000088537 0.000051284 17 8 -0.000027870 0.000016791 -0.000048922 18 8 -0.000046668 -0.000073000 -0.000023919 19 8 0.000001108 0.000024954 -0.000004728 20 1 -0.000015127 0.000003437 0.000017063 21 1 -0.000008051 0.000008323 -0.000010967 22 1 -0.000017292 -0.000017746 0.000028064 23 1 0.000039046 0.000002422 0.000029156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320541 RMS 0.000075601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252881 RMS 0.000034095 Search for a saddle point. Step number 46 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07193 0.00096 0.00303 0.00837 0.00975 Eigenvalues --- 0.01267 0.01313 0.01504 0.02270 0.02305 Eigenvalues --- 0.02408 0.03302 0.03520 0.03622 0.03760 Eigenvalues --- 0.03875 0.03948 0.03992 0.04271 0.04459 Eigenvalues --- 0.04573 0.05018 0.05323 0.05393 0.06537 Eigenvalues --- 0.06883 0.07057 0.07427 0.08282 0.09073 Eigenvalues --- 0.09754 0.09923 0.10837 0.12307 0.13641 Eigenvalues --- 0.14333 0.14582 0.18276 0.18609 0.27349 Eigenvalues --- 0.33909 0.34289 0.36898 0.38976 0.39427 Eigenvalues --- 0.39528 0.40219 0.40445 0.40634 0.41674 Eigenvalues --- 0.41873 0.42841 0.43528 0.44699 0.45890 Eigenvalues --- 0.48756 0.58716 0.78348 0.88937 0.93275 Eigenvalues --- 0.95315 1.13641 1.24608 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.57149 -0.55170 -0.16163 0.14369 0.13605 D44 D29 D43 D75 D76 1 0.12725 -0.12400 0.12369 -0.12160 -0.12087 RFO step: Lambda0=9.374511625D-09 Lambda=-1.58562133D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283348 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12806 -0.00001 0.00000 -0.00003 -0.00003 2.12803 R2 2.87775 0.00007 0.00000 0.00046 0.00046 2.87821 R3 2.81686 -0.00005 0.00000 -0.00047 -0.00047 2.81639 R4 2.12117 -0.00001 0.00000 -0.00010 -0.00010 2.12107 R5 2.12813 -0.00001 0.00000 -0.00008 -0.00008 2.12805 R6 2.81655 0.00002 0.00000 0.00011 0.00011 2.81666 R7 2.12109 -0.00001 0.00000 -0.00008 -0.00008 2.12101 R8 2.08318 -0.00001 0.00000 0.00000 0.00000 2.08317 R9 2.63282 -0.00014 0.00000 -0.00096 -0.00096 2.63186 R10 4.08565 -0.00001 0.00000 0.00071 0.00071 4.08636 R11 2.08316 0.00000 0.00000 -0.00004 -0.00004 2.08312 R12 2.63264 -0.00002 0.00000 -0.00031 -0.00031 2.63233 R13 4.08666 -0.00003 0.00000 0.00140 0.00140 4.08805 R14 2.64058 -0.00012 0.00000 -0.00063 -0.00063 2.63995 R15 2.07991 -0.00002 0.00000 0.00000 0.00000 2.07991 R16 2.07994 -0.00002 0.00000 0.00003 0.00003 2.07997 R17 2.66173 -0.00007 0.00000 -0.00026 -0.00026 2.66147 R18 2.81427 0.00004 0.00000 0.00055 0.00055 2.81482 R19 2.06535 0.00000 0.00000 0.00001 0.00001 2.06536 R20 2.81343 0.00025 0.00000 0.00083 0.00083 2.81426 R21 2.06538 -0.00002 0.00000 -0.00014 -0.00014 2.06524 R22 2.66279 -0.00008 0.00000 -0.00063 -0.00063 2.66217 R23 2.30664 -0.00008 0.00000 -0.00025 -0.00025 2.30638 R24 2.66268 -0.00006 0.00000 -0.00077 -0.00077 2.66192 R25 2.30652 -0.00002 0.00000 0.00001 0.00001 2.30654 A1 1.90388 -0.00001 0.00000 -0.00039 -0.00039 1.90349 A2 1.87565 0.00000 0.00000 -0.00023 -0.00023 1.87542 A3 1.85762 0.00000 0.00000 0.00016 0.00016 1.85779 A4 1.98200 0.00000 0.00000 0.00019 0.00019 1.98219 A5 1.91887 0.00001 0.00000 0.00011 0.00011 1.91898 A6 1.92111 0.00000 0.00000 0.00014 0.00014 1.92126 A7 1.90389 -0.00001 0.00000 -0.00030 -0.00030 1.90359 A8 1.98201 -0.00005 0.00000 -0.00030 -0.00030 1.98171 A9 1.91895 0.00003 0.00000 0.00009 0.00009 1.91904 A10 1.87504 0.00003 0.00000 0.00040 0.00040 1.87544 A11 1.85766 -0.00001 0.00000 0.00012 0.00012 1.85778 A12 1.92158 0.00001 0.00000 0.00001 0.00001 1.92159 A13 2.02943 -0.00004 0.00000 -0.00075 -0.00075 2.02868 A14 2.09288 0.00003 0.00000 0.00070 0.00070 2.09358 A15 1.65538 0.00000 0.00000 0.00021 0.00021 1.65560 A16 2.09377 0.00000 0.00000 0.00026 0.00026 2.09403 A17 1.71041 0.00002 0.00000 0.00060 0.00060 1.71101 A18 1.68894 -0.00001 0.00000 -0.00132 -0.00132 1.68762 A19 2.02972 -0.00002 0.00000 -0.00060 -0.00060 2.02912 A20 2.09233 0.00000 0.00000 0.00007 0.00007 2.09240 A21 1.65572 0.00000 0.00000 -0.00101 -0.00101 1.65471 A22 2.09363 0.00003 0.00000 0.00082 0.00082 2.09445 A23 1.71061 0.00000 0.00000 0.00017 0.00017 1.71078 A24 1.68942 -0.00003 0.00000 0.00008 0.00008 1.68950 A25 2.06305 0.00002 0.00000 0.00036 0.00036 2.06341 A26 2.10739 -0.00002 0.00000 -0.00047 -0.00048 2.10692 A27 2.10008 0.00000 0.00000 0.00033 0.00033 2.10041 A28 2.06323 0.00002 0.00000 0.00019 0.00019 2.06342 A29 2.10712 -0.00001 0.00000 -0.00015 -0.00015 2.10697 A30 2.10009 -0.00001 0.00000 0.00029 0.00029 2.10038 A31 1.87734 0.00000 0.00000 -0.00016 -0.00016 1.87718 A32 1.74656 0.00000 0.00000 0.00099 0.00099 1.74755 A33 1.54626 0.00001 0.00000 0.00023 0.00023 1.54649 A34 1.86737 -0.00002 0.00000 -0.00027 -0.00027 1.86711 A35 2.20200 0.00000 0.00000 -0.00009 -0.00009 2.20192 A36 2.10306 0.00001 0.00000 -0.00014 -0.00014 2.10292 A37 1.87777 0.00000 0.00000 0.00007 0.00006 1.87783 A38 1.74373 0.00005 0.00000 -0.00009 -0.00009 1.74364 A39 1.54656 0.00000 0.00000 0.00045 0.00045 1.54702 A40 1.86779 -0.00005 0.00000 -0.00021 -0.00021 1.86758 A41 2.20177 0.00001 0.00000 -0.00004 -0.00004 2.20173 A42 2.10382 0.00002 0.00000 0.00002 0.00002 2.10384 A43 1.90263 0.00001 0.00000 0.00013 0.00013 1.90276 A44 2.35210 0.00003 0.00000 0.00023 0.00023 2.35233 A45 2.02841 -0.00004 0.00000 -0.00036 -0.00036 2.02805 A46 1.90254 0.00008 0.00000 0.00034 0.00034 1.90288 A47 2.35206 -0.00002 0.00000 0.00003 0.00003 2.35209 A48 2.02854 -0.00006 0.00000 -0.00036 -0.00036 2.02818 A49 1.88440 -0.00003 0.00000 -0.00001 -0.00001 1.88440 D1 0.00375 -0.00001 0.00000 0.00113 0.00113 0.00488 D2 2.09433 -0.00001 0.00000 0.00123 0.00123 2.09557 D3 -2.02720 -0.00001 0.00000 0.00110 0.00110 -2.02609 D4 -2.08760 0.00000 0.00000 0.00157 0.00157 -2.08603 D5 0.00299 0.00000 0.00000 0.00168 0.00168 0.00466 D6 2.16464 0.00000 0.00000 0.00154 0.00154 2.16618 D7 2.03460 0.00000 0.00000 0.00116 0.00117 2.03576 D8 -2.15800 0.00000 0.00000 0.00127 0.00127 -2.15673 D9 0.00365 -0.00001 0.00000 0.00114 0.00114 0.00479 D10 1.20980 0.00000 0.00000 -0.00119 -0.00119 1.20861 D11 -1.54653 0.00000 0.00000 -0.00182 -0.00182 -1.54835 D12 2.97953 0.00001 0.00000 -0.00054 -0.00054 2.97899 D13 -2.96607 -0.00002 0.00000 -0.00172 -0.00172 -2.96779 D14 0.56079 -0.00002 0.00000 -0.00235 -0.00235 0.55844 D15 -1.19634 -0.00001 0.00000 -0.00107 -0.00107 -1.19741 D16 -0.80630 -0.00001 0.00000 -0.00133 -0.00133 -0.80763 D17 2.72056 -0.00001 0.00000 -0.00196 -0.00196 2.71859 D18 0.96343 0.00001 0.00000 -0.00068 -0.00068 0.96275 D19 2.96243 0.00001 0.00000 -0.00101 -0.00101 2.96143 D20 -0.56553 0.00004 0.00000 -0.00005 -0.00005 -0.56559 D21 1.19225 0.00001 0.00000 -0.00055 -0.00055 1.19170 D22 -1.21385 -0.00001 0.00000 -0.00129 -0.00129 -1.21514 D23 1.54137 0.00002 0.00000 -0.00033 -0.00033 1.54104 D24 -2.98403 -0.00001 0.00000 -0.00084 -0.00084 -2.98486 D25 0.80221 0.00000 0.00000 -0.00092 -0.00092 0.80129 D26 -2.72576 0.00003 0.00000 0.00004 0.00004 -2.72572 D27 -0.96797 0.00000 0.00000 -0.00046 -0.00046 -0.96844 D28 -0.58807 0.00001 0.00000 0.00140 0.00140 -0.58667 D29 2.72379 -0.00001 0.00000 -0.00078 -0.00078 2.72301 D30 2.95302 0.00002 0.00000 0.00097 0.00097 2.95398 D31 -0.01830 0.00000 0.00000 -0.00122 -0.00122 -0.01952 D32 1.14995 0.00000 0.00000 0.00101 0.00100 1.15095 D33 -1.82137 -0.00001 0.00000 -0.00118 -0.00118 -1.82255 D34 1.10511 0.00004 0.00000 -0.00340 -0.00340 1.10171 D35 3.05228 0.00002 0.00000 -0.00334 -0.00334 3.04894 D36 -1.12351 0.00003 0.00000 -0.00336 -0.00336 -1.12686 D37 -3.12862 0.00000 0.00000 -0.00403 -0.00402 -3.13264 D38 -1.18145 -0.00002 0.00000 -0.00396 -0.00396 -1.18541 D39 0.92595 0.00000 0.00000 -0.00398 -0.00398 0.92197 D40 -1.00559 0.00000 0.00000 -0.00393 -0.00393 -1.00952 D41 0.94158 -0.00001 0.00000 -0.00387 -0.00387 0.93771 D42 3.04898 0.00000 0.00000 -0.00389 -0.00389 3.04509 D43 0.58941 -0.00002 0.00000 -0.00081 -0.00080 0.58860 D44 -2.72198 -0.00001 0.00000 0.00070 0.00070 -2.72127 D45 -2.95274 -0.00001 0.00000 -0.00014 -0.00014 -2.95288 D46 0.01906 0.00001 0.00000 0.00137 0.00137 0.02043 D47 -1.14918 -0.00001 0.00000 0.00032 0.00032 -1.14885 D48 1.82262 0.00000 0.00000 0.00183 0.00183 1.82445 D49 -1.10806 -0.00003 0.00000 -0.00385 -0.00385 -1.11191 D50 -3.05466 0.00001 0.00000 -0.00360 -0.00360 -3.05826 D51 1.12051 -0.00001 0.00000 -0.00370 -0.00370 1.11681 D52 3.12526 0.00000 0.00000 -0.00305 -0.00305 3.12221 D53 1.17867 0.00003 0.00000 -0.00281 -0.00280 1.17586 D54 -0.92935 0.00001 0.00000 -0.00290 -0.00290 -0.93226 D55 1.00222 -0.00003 0.00000 -0.00396 -0.00396 0.99827 D56 -0.94438 0.00001 0.00000 -0.00371 -0.00371 -0.94808 D57 -3.05239 -0.00001 0.00000 -0.00381 -0.00381 -3.05620 D58 0.00019 0.00000 0.00000 0.00013 0.00013 0.00031 D59 2.97222 0.00002 0.00000 0.00225 0.00225 2.97447 D60 -2.97235 0.00000 0.00000 -0.00129 -0.00129 -2.97365 D61 -0.00032 0.00001 0.00000 0.00083 0.00083 0.00051 D62 0.00196 -0.00001 0.00000 0.00426 0.00426 0.00621 D63 1.86258 0.00003 0.00000 0.00409 0.00409 1.86668 D64 -1.77031 -0.00001 0.00000 0.00362 0.00362 -1.76669 D65 -1.86151 0.00000 0.00000 0.00332 0.00332 -1.85818 D66 -0.00088 0.00003 0.00000 0.00316 0.00316 0.00228 D67 2.64941 -0.00001 0.00000 0.00269 0.00269 2.65210 D68 1.77360 0.00000 0.00000 0.00439 0.00439 1.77799 D69 -2.64896 0.00004 0.00000 0.00423 0.00423 -2.64474 D70 0.00133 -0.00001 0.00000 0.00376 0.00376 0.00508 D71 -1.94909 0.00000 0.00000 -0.00227 -0.00227 -1.95136 D72 1.20307 0.00000 0.00000 -0.00344 -0.00344 1.19963 D73 0.00584 -0.00001 0.00000 -0.00213 -0.00213 0.00371 D74 -3.12519 -0.00001 0.00000 -0.00330 -0.00330 -3.12849 D75 2.68755 -0.00002 0.00000 -0.00310 -0.00310 2.68444 D76 -0.44348 -0.00002 0.00000 -0.00428 -0.00428 -0.44776 D77 1.95004 -0.00004 0.00000 -0.00324 -0.00324 1.94680 D78 -1.20205 0.00000 0.00000 -0.00336 -0.00337 -1.20542 D79 -0.00435 -0.00004 0.00000 -0.00321 -0.00321 -0.00755 D80 3.12675 -0.00001 0.00000 -0.00333 -0.00333 3.12342 D81 -2.68778 0.00000 0.00000 -0.00276 -0.00276 -2.69054 D82 0.44331 0.00003 0.00000 -0.00288 -0.00288 0.44043 D83 0.00800 0.00003 0.00000 0.00187 0.00186 0.00987 D84 -3.12528 0.00001 0.00000 0.00196 0.00196 -3.12332 D85 -0.00855 -0.00002 0.00000 0.00011 0.00011 -0.00845 D86 3.12467 -0.00002 0.00000 0.00104 0.00104 3.12571 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.013868 0.001800 NO RMS Displacement 0.002834 0.001200 NO Predicted change in Energy=-7.881716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.491220 1.160830 1.509341 2 1 0 -3.728654 0.982926 0.423023 3 6 0 -2.617443 2.402430 1.630666 4 1 0 -2.437087 2.827169 0.603433 5 6 0 -4.786726 1.270248 2.237961 6 1 0 -5.377282 0.343386 2.323874 7 6 0 -3.227028 3.480784 2.459636 8 1 0 -2.568093 4.323928 2.724336 9 6 0 -4.610077 3.645932 2.475742 10 6 0 -5.412684 2.508228 2.361454 11 6 0 -3.892548 1.242437 4.206635 12 6 0 -3.078080 2.385886 4.319448 13 1 0 -5.057215 4.618368 2.732342 14 1 0 -6.498838 2.575117 2.526612 15 6 0 -3.779644 3.332140 5.230627 16 6 0 -5.099332 1.483512 5.045847 17 8 0 -4.997879 2.756064 5.641284 18 8 0 -3.528674 4.439013 5.679439 19 8 0 -6.100035 0.839591 5.317404 20 1 0 -1.610438 2.123547 2.040451 21 1 0 -2.925322 0.258256 1.862822 22 1 0 -1.990199 2.414951 4.219205 23 1 0 -3.550066 0.223824 4.007513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126104 0.000000 3 C 1.523082 2.169834 0.000000 4 H 2.169920 2.258743 1.126117 0.000000 5 C 1.490367 2.120394 2.521196 3.258295 0.000000 6 H 2.211088 2.596194 3.512394 4.215904 1.102367 7 C 2.520922 3.261704 1.490514 2.120545 2.714455 8 H 3.511917 4.219624 2.211493 2.599169 3.805765 9 C 2.891626 3.475940 2.496205 2.982919 2.394080 10 C 2.496718 2.986640 2.891128 3.470813 1.392720 11 C 2.728208 3.796041 3.099531 4.196762 2.162407 12 C 3.093242 4.192096 2.728004 3.796626 2.914910 13 H 3.987811 4.507157 3.475134 3.821743 3.395215 14 H 3.475746 3.825451 3.987200 4.501108 2.171942 15 C 4.318072 5.351118 3.895484 4.844418 3.771162 16 C 3.898336 4.847664 4.320607 5.350515 2.833272 17 O 4.678434 5.655546 4.677242 5.651784 3.719522 18 O 5.304488 6.293999 4.622831 5.436491 4.844330 19 O 4.627143 5.440492 5.306878 6.291993 3.375384 20 H 2.178588 2.898953 1.122390 1.800959 3.294834 21 H 1.122421 1.800974 2.178571 2.902369 2.151669 22 H 3.342043 4.414059 2.663481 3.666530 3.613341 23 H 2.668765 3.668337 3.356414 4.427628 2.399093 6 7 8 9 10 6 H 0.000000 7 C 3.805955 0.000000 8 H 4.888418 1.102339 0.000000 9 C 3.393889 1.392967 2.165912 0.000000 10 C 2.165457 2.394285 3.394135 1.397001 0.000000 11 C 2.560765 2.916354 3.667012 3.047560 2.705130 12 C 3.666122 2.163305 2.561342 2.708132 3.049440 13 H 4.306363 2.172108 2.506489 1.100640 2.171775 14 H 2.505916 3.395505 4.306760 2.171785 1.100673 15 C 4.464786 2.829465 2.955164 2.894387 3.402618 16 C 2.964166 3.766046 4.456966 3.394240 2.890362 17 O 4.119487 3.712684 4.107389 3.311029 3.315233 18 O 5.608148 3.372880 3.109436 3.473050 4.276266 19 O 3.119264 4.837035 5.598144 4.262695 3.463299 20 H 4.175933 2.152016 2.495291 3.391898 3.835114 21 H 2.496382 3.291185 4.171271 3.832808 3.390867 22 H 4.399545 2.400381 2.492546 3.379162 3.895298 23 H 2.487500 3.620506 4.407002 3.896251 3.375997 11 12 13 14 15 11 C 0.000000 12 C 1.408389 0.000000 13 H 3.863534 3.379328 0.000000 14 H 3.375094 3.866736 2.509078 0.000000 15 C 2.329842 1.489240 3.086746 3.908810 0.000000 16 C 1.489538 2.329677 3.896332 3.081681 2.278848 17 O 2.360305 2.360066 3.454511 3.462196 1.408759 18 O 3.538312 2.503585 3.324754 4.715538 1.220485 19 O 2.503815 3.538242 4.695655 3.310531 3.406545 20 H 3.267527 2.723348 4.310815 4.933226 4.042694 21 H 2.719853 3.253483 4.930680 4.310276 4.639045 22 H 2.234699 1.092877 4.058621 4.818542 2.250849 23 H 1.092939 2.234856 4.817632 4.051778 3.348185 16 17 18 19 20 16 C 0.000000 17 O 1.408625 0.000000 18 O 3.406375 2.234354 0.000000 19 O 1.220567 2.234394 4.438334 0.000000 20 H 4.649133 4.984058 4.720513 5.704687 0.000000 21 H 4.044653 4.981096 5.692919 4.727673 2.289057 22 H 3.349273 3.344370 2.931895 4.536359 2.230719 23 H 2.250595 3.343293 4.534711 2.932120 3.352676 21 22 23 21 H 0.000000 22 H 3.328413 0.000000 23 H 2.234097 2.697969 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402686 -0.754882 -0.521096 2 1 0 -3.378758 -1.124454 -0.098237 3 6 0 -2.400888 0.768162 -0.510494 4 1 0 -3.373982 1.134191 -0.077771 5 6 0 -1.307305 -1.357818 0.289953 6 1 0 -1.160659 -2.444769 0.179302 7 6 0 -1.299973 1.356591 0.303980 8 1 0 -1.146427 2.443567 0.203682 9 6 0 -0.844317 0.690601 1.439406 10 6 0 -0.848317 -0.706376 1.432153 11 6 0 0.277612 -0.703371 -1.027523 12 6 0 0.277321 0.705016 -1.025487 13 1 0 -0.346533 1.241009 2.252222 14 1 0 -0.354108 -1.268025 2.239487 15 6 0 1.467611 1.139654 -0.243096 16 6 0 1.466709 -1.139193 -0.243412 17 8 0 2.154859 -0.000188 0.218478 18 8 0 1.951447 2.219059 0.057524 19 8 0 1.948117 -2.219274 0.059006 20 1 0 -2.353915 1.158443 -1.561795 21 1 0 -2.351567 -1.130559 -1.577545 22 1 0 -0.144289 1.350736 -1.799871 23 1 0 -0.139752 -1.347223 -1.805841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580148 0.8579732 0.6509476 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 468.6239330492 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001280 0.000030 0.000868 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) = -0.515029734687E-01 A.U. after 12 cycles NFock= 11 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150285 0.000042549 -0.000062305 2 1 0.000002696 -0.000017875 -0.000013308 3 6 -0.000045006 -0.000095627 0.000027521 4 1 0.000012746 0.000016219 0.000005338 5 6 0.000008051 -0.000301504 0.000029820 6 1 -0.000026420 -0.000008466 0.000004327 7 6 0.000061719 -0.000019471 -0.000094207 8 1 -0.000021413 0.000016093 0.000005755 9 6 0.000207371 0.000396826 0.000018519 10 6 -0.000362972 -0.000004933 -0.000112773 11 6 -0.000028710 0.000033696 0.000165926 12 6 -0.000056916 0.000004011 0.000089254 13 1 -0.000023995 -0.000020274 0.000060098 14 1 0.000013691 0.000019133 0.000055759 15 6 0.000157929 -0.000053516 -0.000133982 16 6 -0.000016652 -0.000242697 -0.000169356 17 8 -0.000139517 0.000079388 0.000131224 18 8 0.000098240 0.000215887 0.000023833 19 8 0.000006122 -0.000087496 0.000008354 20 1 0.000000502 -0.000010472 0.000002201 21 1 0.000009597 -0.000000671 0.000007008 22 1 0.000006349 0.000022628 0.000022334 23 1 -0.000013699 0.000016572 -0.000071341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396826 RMS 0.000106998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328244 RMS 0.000058226 Search for a saddle point. Step number 47 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07206 0.00027 0.00409 0.00798 0.00964 Eigenvalues --- 0.01236 0.01420 0.01600 0.02272 0.02302 Eigenvalues --- 0.02405 0.03283 0.03522 0.03613 0.03749 Eigenvalues --- 0.03857 0.03954 0.03992 0.04251 0.04425 Eigenvalues --- 0.04538 0.05014 0.05218 0.05404 0.06494 Eigenvalues --- 0.06889 0.07044 0.07428 0.08279 0.09080 Eigenvalues --- 0.09773 0.09890 0.10854 0.12291 0.13595 Eigenvalues --- 0.14336 0.14591 0.18278 0.18599 0.27340 Eigenvalues --- 0.34076 0.34317 0.36899 0.38979 0.39430 Eigenvalues --- 0.39540 0.40219 0.40448 0.40635 0.41674 Eigenvalues --- 0.41870 0.42892 0.43522 0.44688 0.45904 Eigenvalues --- 0.48805 0.58915 0.78339 0.88938 0.93242 Eigenvalues --- 0.95333 1.13615 1.24538 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D44 1 -0.57169 -0.54675 -0.16110 0.13668 0.12974 D43 D69 D29 D67 D20 1 0.12962 0.12915 -0.12744 -0.11968 -0.11702 RFO step: Lambda0=1.488011379D-07 Lambda=-4.04893337D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00812193 RMS(Int)= 0.00002562 Iteration 2 RMS(Cart)= 0.00003591 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12803 0.00002 0.00000 0.00011 0.00011 2.12814 R2 2.87821 -0.00002 0.00000 -0.00022 -0.00022 2.87799 R3 2.81639 0.00014 0.00000 -0.00022 -0.00022 2.81616 R4 2.12107 0.00001 0.00000 -0.00008 -0.00008 2.12099 R5 2.12805 0.00000 0.00000 0.00002 0.00002 2.12807 R6 2.81666 0.00005 0.00000 -0.00006 -0.00006 2.81660 R7 2.12101 0.00000 0.00000 0.00011 0.00011 2.12112 R8 2.08317 0.00002 0.00000 -0.00008 -0.00008 2.08309 R9 2.63186 0.00030 0.00000 -0.00039 -0.00038 2.63147 R10 4.08636 0.00004 0.00000 0.00164 0.00164 4.08800 R11 2.08312 0.00000 0.00000 -0.00001 -0.00001 2.08311 R12 2.63233 0.00004 0.00000 0.00000 0.00000 2.63233 R13 4.08805 0.00005 0.00000 -0.00034 -0.00034 4.08772 R14 2.63995 0.00033 0.00000 -0.00048 -0.00047 2.63948 R15 2.07991 0.00001 0.00000 0.00008 0.00008 2.07998 R16 2.07997 0.00000 0.00000 0.00017 0.00017 2.08014 R17 2.66147 0.00007 0.00000 0.00020 0.00018 2.66165 R18 2.81482 -0.00010 0.00000 -0.00070 -0.00070 2.81412 R19 2.06536 -0.00001 0.00000 -0.00016 -0.00016 2.06520 R20 2.81426 -0.00006 0.00000 -0.00071 -0.00072 2.81354 R21 2.06524 0.00000 0.00000 0.00011 0.00011 2.06535 R22 2.66217 0.00025 0.00000 -0.00022 -0.00022 2.66195 R23 2.30638 0.00022 0.00000 -0.00011 -0.00011 2.30627 R24 2.66192 0.00025 0.00000 -0.00029 -0.00028 2.66163 R25 2.30654 0.00004 0.00000 0.00000 0.00000 2.30654 A1 1.90349 0.00001 0.00000 -0.00009 -0.00008 1.90341 A2 1.87542 0.00001 0.00000 -0.00055 -0.00054 1.87488 A3 1.85779 0.00000 0.00000 0.00007 0.00007 1.85785 A4 1.98219 0.00001 0.00000 -0.00051 -0.00053 1.98166 A5 1.91898 -0.00001 0.00000 0.00027 0.00027 1.91925 A6 1.92126 -0.00001 0.00000 0.00081 0.00082 1.92207 A7 1.90359 0.00001 0.00000 -0.00021 -0.00021 1.90338 A8 1.98171 0.00007 0.00000 0.00054 0.00052 1.98223 A9 1.91904 -0.00004 0.00000 0.00010 0.00011 1.91914 A10 1.87544 -0.00004 0.00000 0.00009 0.00010 1.87554 A11 1.85778 0.00001 0.00000 -0.00006 -0.00006 1.85773 A12 1.92159 -0.00001 0.00000 -0.00050 -0.00049 1.92110 A13 2.02868 0.00001 0.00000 0.00203 0.00203 2.03071 A14 2.09358 -0.00002 0.00000 -0.00159 -0.00159 2.09199 A15 1.65560 -0.00003 0.00000 0.00001 0.00000 1.65560 A16 2.09403 0.00001 0.00000 -0.00050 -0.00050 2.09353 A17 1.71101 0.00001 0.00000 -0.00249 -0.00248 1.70854 A18 1.68762 0.00000 0.00000 0.00255 0.00254 1.69016 A19 2.02912 0.00001 0.00000 -0.00041 -0.00041 2.02871 A20 2.09240 0.00005 0.00000 0.00029 0.00029 2.09269 A21 1.65471 -0.00004 0.00000 0.00041 0.00040 1.65511 A22 2.09445 -0.00006 0.00000 0.00030 0.00030 2.09475 A23 1.71078 0.00000 0.00000 -0.00006 -0.00005 1.71072 A24 1.68950 0.00002 0.00000 -0.00080 -0.00080 1.68870 A25 2.06341 -0.00003 0.00000 0.00007 0.00006 2.06347 A26 2.10692 0.00004 0.00000 -0.00010 -0.00010 2.10682 A27 2.10041 -0.00001 0.00000 0.00014 0.00014 2.10055 A28 2.06342 -0.00007 0.00000 0.00008 0.00007 2.06350 A29 2.10697 0.00006 0.00000 -0.00014 -0.00013 2.10683 A30 2.10038 0.00001 0.00000 0.00012 0.00012 2.10050 A31 1.87718 0.00001 0.00000 0.00069 0.00066 1.87784 A32 1.74755 -0.00003 0.00000 -0.00441 -0.00439 1.74316 A33 1.54649 -0.00001 0.00000 -0.00035 -0.00034 1.54616 A34 1.86711 0.00007 0.00000 0.00019 0.00019 1.86730 A35 2.20192 -0.00003 0.00000 0.00022 0.00022 2.20214 A36 2.10292 -0.00003 0.00000 0.00151 0.00151 2.10442 A37 1.87783 0.00002 0.00000 -0.00086 -0.00089 1.87694 A38 1.74364 -0.00004 0.00000 0.00323 0.00324 1.74688 A39 1.54702 -0.00001 0.00000 -0.00136 -0.00135 1.54567 A40 1.86758 0.00006 0.00000 -0.00028 -0.00028 1.86730 A41 2.20173 -0.00003 0.00000 0.00014 0.00014 2.20187 A42 2.10384 -0.00003 0.00000 -0.00018 -0.00018 2.10365 A43 1.90276 -0.00006 0.00000 0.00021 0.00020 1.90296 A44 2.35233 -0.00005 0.00000 0.00012 0.00012 2.35245 A45 2.02805 0.00012 0.00000 -0.00033 -0.00033 2.02772 A46 1.90288 -0.00005 0.00000 -0.00009 -0.00009 1.90279 A47 2.35209 -0.00005 0.00000 0.00025 0.00026 2.35235 A48 2.02818 0.00010 0.00000 -0.00017 -0.00017 2.02801 A49 1.88440 -0.00002 0.00000 -0.00003 -0.00003 1.88436 D1 0.00488 0.00000 0.00000 -0.01295 -0.01295 -0.00807 D2 2.09557 0.00000 0.00000 -0.01263 -0.01263 2.08294 D3 -2.02609 0.00001 0.00000 -0.01281 -0.01282 -2.03891 D4 -2.08603 -0.00002 0.00000 -0.01186 -0.01186 -2.09789 D5 0.00466 -0.00002 0.00000 -0.01154 -0.01155 -0.00688 D6 2.16618 -0.00001 0.00000 -0.01173 -0.01173 2.15445 D7 2.03576 0.00000 0.00000 -0.01276 -0.01275 2.02301 D8 -2.15673 0.00000 0.00000 -0.01244 -0.01244 -2.16917 D9 0.00479 0.00000 0.00000 -0.01263 -0.01263 -0.00784 D10 1.20861 0.00000 0.00000 0.01021 0.01021 1.21883 D11 -1.54835 -0.00002 0.00000 0.01046 0.01046 -1.53789 D12 2.97899 0.00000 0.00000 0.00778 0.00779 2.98679 D13 -2.96779 0.00002 0.00000 0.00941 0.00941 -2.95838 D14 0.55844 0.00000 0.00000 0.00966 0.00966 0.56809 D15 -1.19741 0.00002 0.00000 0.00698 0.00699 -1.19042 D16 -0.80763 0.00000 0.00000 0.01001 0.01001 -0.79762 D17 2.71859 -0.00001 0.00000 0.01026 0.01026 2.72885 D18 0.96275 0.00000 0.00000 0.00758 0.00759 0.97033 D19 2.96143 -0.00002 0.00000 0.00713 0.00712 2.96855 D20 -0.56559 -0.00002 0.00000 0.00769 0.00769 -0.55790 D21 1.19170 -0.00001 0.00000 0.00706 0.00705 1.19874 D22 -1.21514 0.00000 0.00000 0.00726 0.00726 -1.20788 D23 1.54104 0.00001 0.00000 0.00782 0.00782 1.54886 D24 -2.98486 0.00002 0.00000 0.00719 0.00718 -2.97768 D25 0.80129 -0.00001 0.00000 0.00698 0.00698 0.80828 D26 -2.72572 -0.00001 0.00000 0.00754 0.00755 -2.71817 D27 -0.96844 0.00000 0.00000 0.00691 0.00691 -0.96153 D28 -0.58667 0.00001 0.00000 -0.00232 -0.00232 -0.58899 D29 2.72301 0.00005 0.00000 -0.00274 -0.00274 2.72028 D30 2.95398 -0.00001 0.00000 -0.00260 -0.00261 2.95138 D31 -0.01952 0.00003 0.00000 -0.00302 -0.00302 -0.02254 D32 1.15095 -0.00002 0.00000 -0.00111 -0.00112 1.14983 D33 -1.82255 0.00001 0.00000 -0.00153 -0.00154 -1.82409 D34 1.10171 -0.00003 0.00000 0.01004 0.01004 1.11175 D35 3.04894 0.00003 0.00000 0.00866 0.00866 3.05760 D36 -1.12686 0.00000 0.00000 0.00980 0.00979 -1.11707 D37 -3.13264 -0.00002 0.00000 0.01170 0.01171 -3.12094 D38 -1.18541 0.00005 0.00000 0.01032 0.01032 -1.17509 D39 0.92197 0.00001 0.00000 0.01146 0.01146 0.93342 D40 -1.00952 -0.00001 0.00000 0.01123 0.01123 -0.99829 D41 0.93771 0.00005 0.00000 0.00985 0.00985 0.94756 D42 3.04509 0.00002 0.00000 0.01098 0.01099 3.05607 D43 0.58860 -0.00002 0.00000 -0.00019 -0.00019 0.58842 D44 -2.72127 -0.00004 0.00000 0.00055 0.00054 -2.72073 D45 -2.95288 0.00000 0.00000 0.00024 0.00024 -2.95264 D46 0.02043 -0.00002 0.00000 0.00097 0.00097 0.02140 D47 -1.14885 0.00000 0.00000 -0.00025 -0.00024 -1.14910 D48 1.82445 -0.00002 0.00000 0.00048 0.00049 1.82494 D49 -1.11191 0.00003 0.00000 0.01014 0.01014 -1.10177 D50 -3.05826 -0.00003 0.00000 0.00939 0.00940 -3.04886 D51 1.11681 0.00001 0.00000 0.00959 0.00959 1.12640 D52 3.12221 0.00003 0.00000 0.01049 0.01049 3.13270 D53 1.17586 -0.00003 0.00000 0.00974 0.00974 1.18560 D54 -0.93226 0.00000 0.00000 0.00993 0.00993 -0.92232 D55 0.99827 0.00008 0.00000 0.01038 0.01038 1.00865 D56 -0.94808 0.00002 0.00000 0.00963 0.00963 -0.93845 D57 -3.05620 0.00005 0.00000 0.00983 0.00983 -3.04637 D58 0.00031 0.00001 0.00000 -0.00251 -0.00251 -0.00220 D59 2.97447 -0.00001 0.00000 -0.00211 -0.00212 2.97235 D60 -2.97365 0.00003 0.00000 -0.00322 -0.00321 -2.97686 D61 0.00051 0.00000 0.00000 -0.00282 -0.00282 -0.00231 D62 0.00621 0.00000 0.00000 -0.01237 -0.01237 -0.00616 D63 1.86668 -0.00001 0.00000 -0.00920 -0.00920 1.85748 D64 -1.76669 0.00000 0.00000 -0.00994 -0.00993 -1.77662 D65 -1.85818 0.00000 0.00000 -0.00777 -0.00777 -1.86596 D66 0.00228 -0.00001 0.00000 -0.00460 -0.00460 -0.00233 D67 2.65210 0.00000 0.00000 -0.00534 -0.00534 2.64676 D68 1.77799 -0.00002 0.00000 -0.01217 -0.01218 1.76581 D69 -2.64474 -0.00003 0.00000 -0.00900 -0.00901 -2.65374 D70 0.00508 -0.00002 0.00000 -0.00974 -0.00974 -0.00466 D71 -1.95136 -0.00001 0.00000 0.00528 0.00530 -1.94605 D72 1.19963 0.00000 0.00000 0.00590 0.00591 1.20554 D73 0.00371 0.00001 0.00000 0.00433 0.00432 0.00803 D74 -3.12849 0.00002 0.00000 0.00494 0.00493 -3.12356 D75 2.68444 0.00003 0.00000 0.00802 0.00802 2.69246 D76 -0.44776 0.00004 0.00000 0.00863 0.00863 -0.43913 D77 1.94680 0.00004 0.00000 0.00372 0.00370 1.95050 D78 -1.20542 0.00004 0.00000 0.00327 0.00325 -1.20216 D79 -0.00755 0.00001 0.00000 0.00346 0.00346 -0.00409 D80 3.12342 0.00001 0.00000 0.00301 0.00301 3.12643 D81 -2.69054 0.00000 0.00000 0.00403 0.00403 -2.68651 D82 0.44043 0.00000 0.00000 0.00358 0.00359 0.44402 D83 0.00987 -0.00001 0.00000 -0.00073 -0.00074 0.00913 D84 -3.12332 0.00000 0.00000 -0.00038 -0.00038 -3.12371 D85 -0.00845 0.00000 0.00000 -0.00215 -0.00214 -0.01058 D86 3.12571 -0.00001 0.00000 -0.00263 -0.00262 3.12309 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.036172 0.001800 NO RMS Displacement 0.008121 0.001200 NO Predicted change in Energy=-1.962866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.497010 1.160679 1.506975 2 1 0 -3.740207 0.991500 0.420480 3 6 0 -2.616296 2.396778 1.632789 4 1 0 -2.427231 2.819544 0.606297 5 6 0 -4.788978 1.273128 2.241150 6 1 0 -5.381709 0.348265 2.332912 7 6 0 -3.223283 3.479715 2.457624 8 1 0 -2.561844 4.321822 2.719344 9 6 0 -4.605895 3.648536 2.473359 10 6 0 -5.411418 2.512781 2.363331 11 6 0 -3.885962 1.243435 4.206714 12 6 0 -3.078559 2.391792 4.321650 13 1 0 -5.050350 4.623314 2.725875 14 1 0 -6.497184 2.582662 2.530374 15 6 0 -3.789064 3.334048 5.229419 16 6 0 -5.093906 1.475049 5.046264 17 8 0 -5.003132 2.749208 5.639628 18 8 0 -3.547815 4.443714 5.676500 19 8 0 -6.088550 0.822762 5.320111 20 1 0 -1.613407 2.111952 2.048696 21 1 0 -2.934581 0.252674 1.851852 22 1 0 -1.990396 2.427208 4.225970 23 1 0 -3.537787 0.228000 4.001782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126161 0.000000 3 C 1.522966 2.169717 0.000000 4 H 2.169673 2.258357 1.126127 0.000000 5 C 1.490248 2.119923 2.520563 3.262208 0.000000 6 H 2.212302 2.601092 3.511992 4.221062 1.102326 7 C 2.521227 3.257050 1.490483 2.120598 2.714275 8 H 3.512434 4.214778 2.211190 2.596137 3.805697 9 C 2.890148 3.467501 2.496389 2.986591 2.393743 10 C 2.495292 2.980254 2.891341 3.476586 1.392516 11 C 2.728868 3.797405 3.093112 4.192257 2.163275 12 C 3.100505 4.197346 2.728311 3.796188 2.916405 13 H 3.986028 4.496820 3.475186 3.824520 3.395147 14 H 3.474251 3.818948 3.987668 4.508071 2.171750 15 C 4.320349 5.349375 3.897385 4.846913 3.765232 16 C 3.895570 4.843985 4.317400 5.350900 2.828854 17 O 4.676606 5.650134 4.677173 5.654611 3.711378 18 O 5.307149 6.291306 4.627016 5.440642 4.836810 19 O 4.622799 5.435952 5.303811 6.293841 3.372198 20 H 2.178609 2.903407 1.122448 1.800974 3.290123 21 H 1.122381 1.801033 2.178640 2.897867 2.152130 22 H 3.356622 4.427736 2.667820 3.666985 3.619872 23 H 2.663759 3.667373 3.341387 4.413474 2.399499 6 7 8 9 10 6 H 0.000000 7 C 3.805304 0.000000 8 H 4.887753 1.102335 0.000000 9 C 3.393141 1.392969 2.166094 0.000000 10 C 2.164934 2.394115 3.394031 1.396751 0.000000 11 C 2.559243 2.915375 3.666337 3.050793 2.708564 12 C 3.665458 2.163126 2.561131 2.707090 3.048259 13 H 4.305841 2.172084 2.506711 1.100680 2.171672 14 H 2.505156 3.395353 4.306656 2.171707 1.100760 15 C 4.454344 2.832698 2.963485 2.891709 3.394257 16 C 2.952075 3.770806 4.464304 3.403239 2.894102 17 O 4.103927 3.718421 4.118381 3.315395 3.310093 18 O 5.596021 3.375763 3.119578 3.465826 4.263638 19 O 3.106144 4.843861 5.607590 4.276361 3.472350 20 H 4.170308 2.151673 2.496563 3.390635 3.832042 21 H 2.495795 3.296073 4.177253 3.835549 3.391816 22 H 4.405301 2.398922 2.487175 3.376998 3.896170 23 H 2.489907 3.613446 4.399602 3.895767 3.378645 11 12 13 14 15 11 C 0.000000 12 C 1.408487 0.000000 13 H 3.869402 3.378483 0.000000 14 H 3.379664 3.864207 2.509145 0.000000 15 C 2.329374 1.488861 3.085577 3.896581 0.000000 16 C 1.489167 2.329616 3.911224 3.086373 2.278605 17 O 2.359802 2.359829 3.464745 3.453605 1.408642 18 O 3.537853 2.503238 3.316030 4.696850 1.220426 19 O 2.503600 3.538195 4.717215 3.323682 3.406232 20 H 3.252056 2.718694 4.310230 4.929995 4.042771 21 H 2.726189 3.270544 4.933851 4.310611 4.651125 22 H 2.234918 1.092935 4.054193 4.817712 2.250439 23 H 1.092855 2.234995 4.820226 4.058018 3.349295 16 17 18 19 20 16 C 0.000000 17 O 1.408475 0.000000 18 O 3.405961 2.233978 0.000000 19 O 1.220568 2.234147 4.437751 0.000000 20 H 4.637341 4.979068 4.726522 5.691315 0.000000 21 H 4.044892 4.985863 5.706908 4.722429 2.289358 22 H 3.348323 3.343455 2.931874 4.535003 2.232046 23 H 2.251129 3.344588 4.536191 2.932257 3.326718 21 22 23 21 H 0.000000 22 H 3.355074 0.000000 23 H 2.233083 2.698369 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401037 -0.767602 -0.510545 2 1 0 -3.373556 -1.132745 -0.075669 3 6 0 -2.401910 0.755323 -0.521512 4 1 0 -3.378285 1.125479 -0.099802 5 6 0 -1.299675 -1.356343 0.302611 6 1 0 -1.143629 -2.442856 0.201306 7 6 0 -1.306923 1.357895 0.290553 8 1 0 -1.160006 2.444825 0.180359 9 6 0 -0.849760 0.705140 1.433040 10 6 0 -0.844823 -0.691592 1.438532 11 6 0 0.277896 -0.704511 -1.026352 12 6 0 0.278540 0.703975 -1.027706 13 1 0 -0.358046 1.266268 2.242268 14 1 0 -0.347252 -1.242838 2.251074 15 6 0 1.466498 1.139206 -0.242824 16 6 0 1.467526 -1.139399 -0.243235 17 8 0 2.153976 0.000027 0.219687 18 8 0 1.949007 2.218777 0.059086 19 8 0 1.951098 -2.218973 0.057535 20 1 0 -2.349436 1.130898 -1.577959 21 1 0 -2.356387 -1.158392 -1.561749 22 1 0 -0.139653 1.348267 -1.805209 23 1 0 -0.144390 -1.350094 -1.800451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580799 0.8579945 0.6510447 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 468.6368991176 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002521 0.000114 -0.000858 Ang= 0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515008810453E-01 A.U. after 13 cycles NFock= 12 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141768 -0.000075227 -0.000064342 2 1 0.000018944 -0.000048013 -0.000011316 3 6 0.000132195 -0.000046796 0.000004253 4 1 0.000013192 0.000015322 0.000011331 5 6 -0.000021942 -0.000478920 0.000005274 6 1 0.000040529 -0.000084101 -0.000122293 7 6 0.000002462 0.000022300 -0.000142293 8 1 -0.000051827 0.000034468 0.000006756 9 6 0.000366682 0.000715963 0.000034433 10 6 -0.000738117 -0.000071396 -0.000063813 11 6 0.000145718 0.000184832 0.000068779 12 6 0.000052128 -0.000398975 -0.000229531 13 1 -0.000012413 -0.000045198 0.000114648 14 1 0.000057535 0.000043390 0.000069739 15 6 0.000141405 0.000129713 0.000135932 16 6 -0.000129681 -0.000333011 -0.000173368 17 8 -0.000245660 0.000181830 0.000258501 18 8 0.000160197 0.000398676 0.000081965 19 8 -0.000070443 -0.000145382 -0.000042876 20 1 -0.000004250 -0.000021493 -0.000012809 21 1 0.000002674 0.000017923 0.000028118 22 1 -0.000009648 0.000016087 -0.000023150 23 1 0.000008551 -0.000011990 0.000066064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000738117 RMS 0.000187789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626058 RMS 0.000108465 Search for a saddle point. Step number 48 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07333 0.00141 0.00437 0.00802 0.00949 Eigenvalues --- 0.01209 0.01436 0.01592 0.02267 0.02291 Eigenvalues --- 0.02397 0.03264 0.03523 0.03602 0.03743 Eigenvalues --- 0.03866 0.03953 0.04003 0.04240 0.04418 Eigenvalues --- 0.04537 0.05014 0.05194 0.05400 0.06505 Eigenvalues --- 0.06898 0.07039 0.07430 0.08277 0.09085 Eigenvalues --- 0.09776 0.09859 0.10855 0.12276 0.13572 Eigenvalues --- 0.14342 0.14593 0.18277 0.18602 0.27426 Eigenvalues --- 0.34123 0.34420 0.36965 0.38980 0.39430 Eigenvalues --- 0.39548 0.40220 0.40453 0.40635 0.41674 Eigenvalues --- 0.41870 0.42932 0.43552 0.44716 0.45931 Eigenvalues --- 0.48855 0.59047 0.78303 0.88924 0.93237 Eigenvalues --- 0.95327 1.13626 1.24527 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D69 1 -0.57665 -0.54125 -0.16307 0.13609 0.13409 D43 D44 D29 D20 D68 1 0.13180 0.12731 -0.12391 -0.12010 0.11706 RFO step: Lambda0=8.477598051D-07 Lambda=-9.01350513D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00451249 RMS(Int)= 0.00000881 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000213 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12814 0.00001 0.00000 -0.00008 -0.00008 2.12806 R2 2.87799 0.00011 0.00000 -0.00012 -0.00012 2.87787 R3 2.81616 0.00019 0.00000 0.00066 0.00066 2.81682 R4 2.12099 0.00000 0.00000 0.00012 0.00012 2.12111 R5 2.12807 0.00000 0.00000 0.00002 0.00002 2.12809 R6 2.81660 0.00016 0.00000 0.00004 0.00003 2.81664 R7 2.12112 0.00000 0.00000 -0.00003 -0.00003 2.12109 R8 2.08309 0.00004 0.00000 0.00008 0.00008 2.08318 R9 2.63147 0.00054 0.00000 0.00139 0.00139 2.63286 R10 4.08800 0.00012 0.00000 -0.00230 -0.00230 4.08570 R11 2.08311 0.00000 0.00000 0.00006 0.00006 2.08317 R12 2.63233 0.00006 0.00000 0.00035 0.00036 2.63269 R13 4.08772 0.00008 0.00000 -0.00226 -0.00226 4.08545 R14 2.63948 0.00063 0.00000 0.00108 0.00108 2.64056 R15 2.07998 -0.00001 0.00000 -0.00009 -0.00009 2.07990 R16 2.08014 -0.00004 0.00000 -0.00025 -0.00025 2.07989 R17 2.66165 -0.00001 0.00000 0.00005 0.00005 2.66170 R18 2.81412 0.00007 0.00000 0.00006 0.00006 2.81418 R19 2.06520 0.00000 0.00000 0.00016 0.00016 2.06535 R20 2.81354 0.00036 0.00000 0.00020 0.00020 2.81374 R21 2.06535 -0.00001 0.00000 0.00005 0.00005 2.06540 R22 2.66195 0.00041 0.00000 0.00085 0.00085 2.66280 R23 2.30627 0.00042 0.00000 0.00040 0.00040 2.30667 R24 2.66163 0.00048 0.00000 0.00123 0.00123 2.66286 R25 2.30654 0.00013 0.00000 0.00000 0.00000 2.30654 A1 1.90341 0.00001 0.00000 0.00039 0.00040 1.90380 A2 1.87488 0.00001 0.00000 0.00065 0.00066 1.87553 A3 1.85785 0.00000 0.00000 -0.00013 -0.00013 1.85772 A4 1.98166 0.00002 0.00000 0.00036 0.00035 1.98201 A5 1.91925 -0.00002 0.00000 -0.00035 -0.00034 1.91891 A6 1.92207 -0.00002 0.00000 -0.00092 -0.00091 1.92116 A7 1.90338 0.00001 0.00000 0.00044 0.00045 1.90383 A8 1.98223 0.00006 0.00000 -0.00021 -0.00022 1.98201 A9 1.91914 -0.00005 0.00000 -0.00025 -0.00024 1.91890 A10 1.87554 -0.00003 0.00000 -0.00031 -0.00030 1.87523 A11 1.85773 0.00001 0.00000 -0.00001 -0.00001 1.85771 A12 1.92110 0.00000 0.00000 0.00035 0.00035 1.92145 A13 2.03071 -0.00005 0.00000 -0.00176 -0.00176 2.02895 A14 2.09199 0.00002 0.00000 0.00076 0.00076 2.09275 A15 1.65560 -0.00005 0.00000 -0.00027 -0.00027 1.65533 A16 2.09353 0.00004 0.00000 0.00071 0.00071 2.09425 A17 1.70854 0.00007 0.00000 0.00240 0.00240 1.71094 A18 1.69016 -0.00004 0.00000 -0.00136 -0.00137 1.68880 A19 2.02871 0.00000 0.00000 0.00060 0.00061 2.02932 A20 2.09269 0.00012 0.00000 0.00004 0.00003 2.09272 A21 1.65511 -0.00007 0.00000 0.00065 0.00064 1.65575 A22 2.09475 -0.00010 0.00000 -0.00105 -0.00105 2.09370 A23 1.71072 0.00002 0.00000 0.00025 0.00025 1.71098 A24 1.68870 0.00001 0.00000 0.00020 0.00020 1.68889 A25 2.06347 -0.00005 0.00000 -0.00033 -0.00033 2.06314 A26 2.10682 0.00004 0.00000 0.00045 0.00045 2.10727 A27 2.10055 0.00000 0.00000 -0.00042 -0.00042 2.10013 A28 2.06350 -0.00014 0.00000 -0.00029 -0.00029 2.06321 A29 2.10683 0.00012 0.00000 0.00039 0.00039 2.10722 A30 2.10050 0.00002 0.00000 -0.00042 -0.00042 2.10008 A31 1.87784 0.00004 0.00000 -0.00013 -0.00014 1.87770 A32 1.74316 -0.00006 0.00000 0.00230 0.00230 1.74546 A33 1.54616 0.00000 0.00000 0.00061 0.00061 1.54677 A34 1.86730 0.00011 0.00000 0.00021 0.00020 1.86750 A35 2.20214 -0.00007 0.00000 -0.00039 -0.00039 2.20175 A36 2.10442 -0.00004 0.00000 -0.00118 -0.00118 2.10324 A37 1.87694 0.00006 0.00000 0.00062 0.00061 1.87755 A38 1.74688 -0.00005 0.00000 -0.00145 -0.00145 1.74544 A39 1.54567 -0.00001 0.00000 0.00081 0.00081 1.54648 A40 1.86730 0.00009 0.00000 0.00037 0.00037 1.86768 A41 2.20187 -0.00005 0.00000 -0.00017 -0.00017 2.20170 A42 2.10365 -0.00004 0.00000 -0.00030 -0.00030 2.10335 A43 1.90296 -0.00013 0.00000 -0.00032 -0.00032 1.90265 A44 2.35245 -0.00005 0.00000 -0.00051 -0.00050 2.35195 A45 2.02772 0.00018 0.00000 0.00082 0.00082 2.02855 A46 1.90279 -0.00004 0.00000 -0.00025 -0.00025 1.90254 A47 2.35235 -0.00011 0.00000 -0.00028 -0.00028 2.35207 A48 2.02801 0.00015 0.00000 0.00052 0.00052 2.02853 A49 1.88436 -0.00004 0.00000 0.00000 0.00000 1.88436 D1 -0.00807 0.00001 0.00000 0.00909 0.00909 0.00102 D2 2.08294 0.00002 0.00000 0.00887 0.00887 2.09181 D3 -2.03891 0.00002 0.00000 0.00899 0.00899 -2.02992 D4 -2.09789 -0.00002 0.00000 0.00775 0.00775 -2.09014 D5 -0.00688 -0.00001 0.00000 0.00754 0.00754 0.00065 D6 2.15445 -0.00001 0.00000 0.00765 0.00765 2.16210 D7 2.02301 0.00000 0.00000 0.00896 0.00896 2.03197 D8 -2.16917 0.00001 0.00000 0.00874 0.00875 -2.16043 D9 -0.00784 0.00001 0.00000 0.00886 0.00886 0.00102 D10 1.21883 -0.00002 0.00000 -0.00758 -0.00758 1.21125 D11 -1.53789 -0.00006 0.00000 -0.00694 -0.00694 -1.54482 D12 2.98679 0.00002 0.00000 -0.00533 -0.00533 2.98146 D13 -2.95838 0.00001 0.00000 -0.00641 -0.00641 -2.96479 D14 0.56809 -0.00002 0.00000 -0.00577 -0.00577 0.56232 D15 -1.19042 0.00005 0.00000 -0.00416 -0.00416 -1.19458 D16 -0.79762 -0.00001 0.00000 -0.00731 -0.00731 -0.80493 D17 2.72885 -0.00005 0.00000 -0.00667 -0.00667 2.72218 D18 0.97033 0.00003 0.00000 -0.00506 -0.00506 0.96528 D19 2.96855 -0.00004 0.00000 -0.00415 -0.00415 2.96440 D20 -0.55790 -0.00002 0.00000 -0.00551 -0.00551 -0.56340 D21 1.19874 -0.00003 0.00000 -0.00488 -0.00489 1.19386 D22 -1.20788 0.00000 0.00000 -0.00394 -0.00394 -1.21182 D23 1.54886 0.00002 0.00000 -0.00530 -0.00530 1.54356 D24 -2.97768 0.00001 0.00000 -0.00467 -0.00467 -2.98236 D25 0.80828 -0.00001 0.00000 -0.00394 -0.00394 0.80433 D26 -2.71817 0.00001 0.00000 -0.00530 -0.00530 -2.72347 D27 -0.96153 0.00000 0.00000 -0.00467 -0.00467 -0.96620 D28 -0.58899 0.00004 0.00000 0.00070 0.00070 -0.58829 D29 2.72028 0.00008 0.00000 0.00293 0.00294 2.72321 D30 2.95138 0.00002 0.00000 0.00191 0.00191 2.95329 D31 -0.02254 0.00006 0.00000 0.00414 0.00414 -0.01840 D32 1.14983 -0.00004 0.00000 -0.00026 -0.00027 1.14956 D33 -1.82409 0.00000 0.00000 0.00197 0.00197 -1.82212 D34 1.11175 -0.00006 0.00000 -0.00514 -0.00514 1.10661 D35 3.05760 0.00006 0.00000 -0.00402 -0.00402 3.05358 D36 -1.11707 0.00001 0.00000 -0.00493 -0.00493 -1.12201 D37 -3.12094 -0.00011 0.00000 -0.00659 -0.00659 -3.12753 D38 -1.17509 0.00001 0.00000 -0.00547 -0.00547 -1.18056 D39 0.93342 -0.00004 0.00000 -0.00639 -0.00638 0.92704 D40 -0.99829 -0.00006 0.00000 -0.00564 -0.00564 -1.00392 D41 0.94756 0.00005 0.00000 -0.00451 -0.00451 0.94305 D42 3.05607 0.00000 0.00000 -0.00543 -0.00543 3.05065 D43 0.58842 -0.00005 0.00000 0.00017 0.00017 0.58859 D44 -2.72073 -0.00008 0.00000 -0.00193 -0.00193 -2.72266 D45 -2.95264 -0.00001 0.00000 -0.00086 -0.00086 -2.95349 D46 0.02140 -0.00004 0.00000 -0.00296 -0.00296 0.01845 D47 -1.14910 0.00000 0.00000 -0.00071 -0.00071 -1.14981 D48 1.82494 -0.00003 0.00000 -0.00281 -0.00281 1.82213 D49 -1.10177 0.00001 0.00000 -0.00476 -0.00476 -1.10653 D50 -3.04886 -0.00008 0.00000 -0.00477 -0.00477 -3.05363 D51 1.12640 -0.00003 0.00000 -0.00451 -0.00451 1.12189 D52 3.13270 0.00003 0.00000 -0.00555 -0.00555 3.12714 D53 1.18560 -0.00007 0.00000 -0.00556 -0.00556 1.18004 D54 -0.92232 -0.00002 0.00000 -0.00530 -0.00530 -0.92762 D55 1.00865 0.00013 0.00000 -0.00457 -0.00457 1.00408 D56 -0.93845 0.00003 0.00000 -0.00458 -0.00458 -0.94303 D57 -3.04637 0.00008 0.00000 -0.00432 -0.00432 -3.05069 D58 -0.00220 0.00002 0.00000 0.00226 0.00226 0.00007 D59 2.97235 -0.00001 0.00000 0.00012 0.00012 2.97247 D60 -2.97686 0.00005 0.00000 0.00427 0.00427 -2.97259 D61 -0.00231 0.00002 0.00000 0.00212 0.00212 -0.00019 D62 -0.00616 0.00003 0.00000 0.00613 0.00614 -0.00002 D63 1.85748 0.00003 0.00000 0.00491 0.00491 1.86239 D64 -1.77662 0.00002 0.00000 0.00464 0.00464 -1.77198 D65 -1.86596 0.00003 0.00000 0.00351 0.00351 -1.86245 D66 -0.00233 0.00004 0.00000 0.00229 0.00229 -0.00004 D67 2.64676 0.00002 0.00000 0.00202 0.00202 2.64878 D68 1.76581 0.00003 0.00000 0.00666 0.00665 1.77246 D69 -2.65374 0.00003 0.00000 0.00543 0.00543 -2.64831 D70 -0.00466 0.00001 0.00000 0.00516 0.00516 0.00050 D71 -1.94605 -0.00008 0.00000 -0.00313 -0.00313 -1.94918 D72 1.20554 -0.00005 0.00000 -0.00274 -0.00273 1.20281 D73 0.00803 -0.00002 0.00000 -0.00229 -0.00229 0.00574 D74 -3.12356 0.00001 0.00000 -0.00190 -0.00190 -3.12546 D75 2.69246 -0.00003 0.00000 -0.00498 -0.00498 2.68748 D76 -0.43913 0.00000 0.00000 -0.00459 -0.00459 -0.44372 D77 1.95050 0.00004 0.00000 -0.00137 -0.00138 1.94912 D78 -1.20216 0.00006 0.00000 -0.00120 -0.00121 -1.20337 D79 -0.00409 -0.00004 0.00000 -0.00158 -0.00158 -0.00568 D80 3.12643 -0.00002 0.00000 -0.00141 -0.00141 3.12502 D81 -2.68651 -0.00002 0.00000 -0.00136 -0.00136 -2.68787 D82 0.44402 0.00000 0.00000 -0.00119 -0.00119 0.44283 D83 0.00913 0.00002 0.00000 0.00014 0.00014 0.00927 D84 -3.12371 0.00001 0.00000 0.00001 0.00001 -3.12370 D85 -0.01058 0.00000 0.00000 0.00129 0.00129 -0.00929 D86 3.12309 -0.00003 0.00000 0.00098 0.00098 3.12407 Item Value Threshold Converged? Maximum Force 0.000626 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.019537 0.001800 NO RMS Displacement 0.004513 0.001200 NO Predicted change in Energy=-4.092430D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493678 1.160438 1.508509 2 1 0 -3.733161 0.985090 0.422210 3 6 0 -2.616971 2.399610 1.631273 4 1 0 -2.433493 2.823972 0.604416 5 6 0 -4.787942 1.271440 2.239560 6 1 0 -5.379453 0.345336 2.327103 7 6 0 -3.224804 3.479839 2.459064 8 1 0 -2.564859 4.322671 2.722355 9 6 0 -4.607724 3.647649 2.475235 10 6 0 -5.412380 2.510869 2.362203 11 6 0 -3.889854 1.243195 4.206062 12 6 0 -3.078791 2.389106 4.319955 13 1 0 -5.053354 4.620697 2.732107 14 1 0 -6.498067 2.579650 2.529342 15 6 0 -3.784406 3.333538 5.229448 16 6 0 -5.097182 1.479136 5.045352 17 8 0 -5.000827 2.752906 5.640211 18 8 0 -3.537477 4.441980 5.677033 19 8 0 -6.094473 0.830462 5.318159 20 1 0 -1.611440 2.117970 2.042902 21 1 0 -2.929348 0.255850 1.859413 22 1 0 -1.990657 2.421082 4.222449 23 1 0 -3.544224 0.226082 4.004737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126119 0.000000 3 C 1.522903 2.169926 0.000000 4 H 2.169959 2.259164 1.126136 0.000000 5 C 1.490597 2.120689 2.521090 3.259982 0.000000 6 H 2.211478 2.597726 3.512196 4.217815 1.102369 7 C 2.521006 3.260517 1.490501 2.120390 2.714518 8 H 3.512242 4.218417 2.211637 2.597887 3.805942 9 C 2.891691 3.474045 2.496591 2.984240 2.394658 10 C 2.496773 2.985189 2.891530 3.472984 1.393251 11 C 2.727746 3.795880 3.096299 4.194245 2.162057 12 C 3.096124 4.194267 2.728076 3.796149 2.915204 13 H 3.987879 4.505128 3.475777 3.823475 3.395669 14 H 3.476006 3.824570 3.987712 4.503976 2.172536 15 C 4.318828 5.350455 3.896407 4.845157 3.768124 16 C 3.896416 4.845418 4.319103 5.350302 2.830412 17 O 4.677438 5.653290 4.677518 5.652919 3.715439 18 O 5.305378 6.292976 4.624584 5.437662 4.840682 19 O 4.624549 5.437832 5.305504 6.292553 3.373315 20 H 2.178362 2.900303 1.122432 1.800959 3.293244 21 H 1.122444 1.800961 2.178379 2.901059 2.151815 22 H 3.348697 4.420431 2.665882 3.667232 3.616397 23 H 2.665846 3.666919 3.349232 4.420966 2.399054 6 7 8 9 10 6 H 0.000000 7 C 3.805920 0.000000 8 H 4.888492 1.102368 0.000000 9 C 3.394521 1.393158 2.165645 0.000000 10 C 2.166068 2.394530 3.394217 1.397324 0.000000 11 C 2.560379 2.914939 3.666084 3.048360 2.706455 12 C 3.666264 2.161928 2.560298 2.706392 3.048484 13 H 4.306864 2.172489 2.506297 1.100633 2.171889 14 H 2.506862 3.395516 4.306449 2.171853 1.100628 15 C 4.460619 2.830121 2.958242 2.891748 3.398261 16 C 2.958725 3.767957 4.460344 3.398164 2.891905 17 O 4.112959 3.715157 4.112419 3.312427 3.312597 18 O 5.603338 3.373248 3.112932 3.468126 4.269959 19 O 3.113360 4.840312 5.602847 4.269564 3.467953 20 H 4.173837 2.151935 2.496271 3.391835 3.834510 21 H 2.495948 3.292565 4.173314 3.834121 3.391660 22 H 4.402839 2.398669 2.489183 3.377316 3.895737 23 H 2.489326 3.616362 4.402920 3.895835 3.377600 11 12 13 14 15 11 C 0.000000 12 C 1.408512 0.000000 13 H 3.864427 3.376412 0.000000 14 H 3.376429 3.864459 2.508821 0.000000 15 C 2.329801 1.488967 3.082810 3.901650 0.000000 16 C 1.489200 2.329839 3.901593 3.082842 2.279491 17 O 2.360143 2.360011 3.456656 3.456769 1.409092 18 O 3.538383 2.503267 3.316988 4.705457 1.220635 19 O 2.503488 3.538378 4.705048 3.316631 3.407296 20 H 3.261236 2.722426 4.311082 4.932433 4.043942 21 H 2.721062 3.259966 4.932027 4.310987 4.643320 22 H 2.234868 1.092962 4.054571 4.817520 2.250369 23 H 1.092937 2.234875 4.817645 4.054782 3.348714 16 17 18 19 20 16 C 0.000000 17 O 1.409125 0.000000 18 O 3.407366 2.235111 0.000000 19 O 1.220570 2.235077 4.439604 0.000000 20 H 4.644697 4.983144 4.724146 5.699348 0.000000 21 H 4.043036 4.982043 5.698046 4.723464 2.288676 22 H 3.348870 3.343843 2.931296 4.535632 2.232960 23 H 2.250489 3.343847 4.535462 2.931573 3.341211 21 22 23 21 H 0.000000 22 H 3.339657 0.000000 23 H 2.231899 2.697961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401650 -0.761295 -0.515873 2 1 0 -3.376196 -1.129625 -0.088396 3 6 0 -2.401756 0.761607 -0.515346 4 1 0 -3.375921 1.129539 -0.086613 5 6 0 -1.303207 -1.357331 0.296558 6 1 0 -1.153174 -2.444310 0.190812 7 6 0 -1.302934 1.357187 0.296730 8 1 0 -1.152563 2.444181 0.191620 9 6 0 -0.845845 0.698552 1.436098 10 6 0 -0.846017 -0.698772 1.436042 11 6 0 0.277310 -0.704209 -1.026275 12 6 0 0.277457 0.704303 -1.026161 13 1 0 -0.348809 1.254233 2.245769 14 1 0 -0.348954 -1.254588 2.245598 15 6 0 1.466697 1.139697 -0.243114 16 6 0 1.466739 -1.139793 -0.243176 17 8 0 2.154564 -0.000028 0.218845 18 8 0 1.949372 2.219789 0.057512 19 8 0 1.949229 -2.219814 0.057737 20 1 0 -2.353627 1.144855 -1.569223 21 1 0 -2.352388 -1.143821 -1.569974 22 1 0 -0.142292 1.349120 -1.802427 23 1 0 -0.142156 -1.348842 -1.802811 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576943 0.8582528 0.6510030 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 468.6282261611 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001197 -0.000168 0.000419 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515045593738E-01 A.U. after 13 cycles NFock= 12 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 -0.000046217 -0.000045024 0.000014958 2 1 -0.000001599 0.000001616 0.000006205 3 6 0.000045764 0.000024946 -0.000013641 4 1 0.000006697 -0.000014807 -0.000002959 5 6 0.000035928 0.000138786 0.000041582 6 1 -0.000022714 0.000032037 -0.000006374 7 6 -0.000051150 0.000019608 0.000045331 8 1 0.000016384 -0.000007104 -0.000009372 9 6 -0.000116258 -0.000177660 -0.000009477 10 6 0.000141047 0.000028765 0.000032010 11 6 -0.000088505 -0.000076457 -0.000099647 12 6 0.000138313 0.000013498 -0.000231992 13 1 0.000008318 -0.000008959 -0.000004270 14 1 0.000006319 -0.000008812 -0.000014606 15 6 -0.000108500 0.000079960 0.000223232 16 6 0.000053906 0.000125050 0.000084806 17 8 0.000032416 -0.000033172 -0.000057672 18 8 -0.000081026 -0.000120877 -0.000057653 19 8 0.000019532 0.000048359 -0.000002675 20 1 -0.000007291 0.000005691 0.000010219 21 1 0.000001502 0.000003686 -0.000007429 22 1 -0.000002240 -0.000029990 0.000035957 23 1 0.000019375 0.000000861 0.000023469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231992 RMS 0.000069252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170463 RMS 0.000033440 Search for a saddle point. Step number 49 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07274 0.00063 0.00442 0.00866 0.00960 Eigenvalues --- 0.01148 0.01385 0.01616 0.02231 0.02259 Eigenvalues --- 0.02395 0.03245 0.03523 0.03590 0.03741 Eigenvalues --- 0.03896 0.03948 0.04021 0.04109 0.04401 Eigenvalues --- 0.04488 0.05019 0.05054 0.05399 0.06458 Eigenvalues --- 0.06897 0.07032 0.07439 0.08272 0.09072 Eigenvalues --- 0.09777 0.09840 0.10847 0.12240 0.13509 Eigenvalues --- 0.14353 0.14587 0.18267 0.18591 0.27687 Eigenvalues --- 0.34163 0.34498 0.37010 0.38980 0.39396 Eigenvalues --- 0.39553 0.40220 0.40458 0.40636 0.41673 Eigenvalues --- 0.41864 0.43018 0.43650 0.44727 0.45946 Eigenvalues --- 0.48846 0.59207 0.78204 0.88865 0.93146 Eigenvalues --- 0.95350 1.13573 1.24214 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.57249 -0.54342 -0.16128 0.13800 0.13643 D43 D44 D29 D20 D68 1 0.12987 0.12711 -0.12485 -0.12325 0.11820 RFO step: Lambda0=1.136614360D-07 Lambda=-6.97322642D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147108 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12806 -0.00001 0.00000 -0.00004 -0.00004 2.12802 R2 2.87787 0.00002 0.00000 0.00026 0.00026 2.87813 R3 2.81682 -0.00003 0.00000 -0.00024 -0.00024 2.81658 R4 2.12111 0.00000 0.00000 0.00000 0.00000 2.12111 R5 2.12809 0.00000 0.00000 -0.00001 -0.00001 2.12807 R6 2.81664 0.00001 0.00000 0.00007 0.00007 2.81670 R7 2.12109 0.00000 0.00000 -0.00005 -0.00005 2.12104 R8 2.08318 -0.00002 0.00000 -0.00001 -0.00001 2.08317 R9 2.63286 -0.00012 0.00000 -0.00063 -0.00063 2.63224 R10 4.08570 -0.00005 0.00000 0.00113 0.00113 4.08682 R11 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08316 R12 2.63269 0.00000 0.00000 -0.00028 -0.00028 2.63241 R13 4.08545 -0.00005 0.00000 0.00108 0.00108 4.08653 R14 2.64056 -0.00017 0.00000 -0.00035 -0.00035 2.64021 R15 2.07990 -0.00001 0.00000 0.00000 0.00000 2.07989 R16 2.07989 -0.00001 0.00000 0.00004 0.00004 2.07993 R17 2.66170 0.00001 0.00000 -0.00007 -0.00007 2.66164 R18 2.81418 0.00003 0.00000 0.00018 0.00018 2.81436 R19 2.06535 0.00000 0.00000 -0.00004 -0.00004 2.06531 R20 2.81374 0.00016 0.00000 0.00043 0.00043 2.81417 R21 2.06540 -0.00001 0.00000 -0.00008 -0.00008 2.06532 R22 2.66280 -0.00012 0.00000 -0.00042 -0.00042 2.66238 R23 2.30667 -0.00015 0.00000 -0.00023 -0.00023 2.30643 R24 2.66286 -0.00012 0.00000 -0.00057 -0.00057 2.66229 R25 2.30654 -0.00004 0.00000 -0.00001 -0.00001 2.30653 A1 1.90380 -0.00001 0.00000 0.00000 0.00000 1.90380 A2 1.87553 0.00000 0.00000 0.00011 0.00011 1.87564 A3 1.85772 0.00000 0.00000 -0.00003 -0.00003 1.85769 A4 1.98201 -0.00001 0.00000 -0.00005 -0.00005 1.98196 A5 1.91891 0.00001 0.00000 -0.00007 -0.00007 1.91884 A6 1.92116 0.00001 0.00000 0.00005 0.00005 1.92121 A7 1.90383 -0.00001 0.00000 -0.00013 -0.00013 1.90370 A8 1.98201 -0.00004 0.00000 -0.00005 -0.00005 1.98196 A9 1.91890 0.00003 0.00000 0.00002 0.00002 1.91892 A10 1.87523 0.00002 0.00000 0.00003 0.00003 1.87526 A11 1.85771 -0.00001 0.00000 0.00009 0.00009 1.85780 A12 1.92145 0.00000 0.00000 0.00005 0.00005 1.92150 A13 2.02895 0.00000 0.00000 0.00023 0.00023 2.02918 A14 2.09275 0.00002 0.00000 0.00070 0.00070 2.09345 A15 1.65533 0.00000 0.00000 -0.00059 -0.00059 1.65475 A16 2.09425 -0.00002 0.00000 -0.00067 -0.00067 2.09358 A17 1.71094 0.00000 0.00000 0.00030 0.00030 1.71124 A18 1.68880 0.00001 0.00000 -0.00036 -0.00036 1.68844 A19 2.02932 -0.00001 0.00000 -0.00004 -0.00004 2.02928 A20 2.09272 -0.00001 0.00000 -0.00011 -0.00011 2.09261 A21 1.65575 0.00000 0.00000 -0.00032 -0.00032 1.65543 A22 2.09370 0.00002 0.00000 0.00027 0.00027 2.09396 A23 1.71098 0.00000 0.00000 -0.00002 -0.00002 1.71096 A24 1.68889 0.00000 0.00000 0.00004 0.00004 1.68893 A25 2.06314 0.00002 0.00000 0.00013 0.00013 2.06327 A26 2.10727 -0.00001 0.00000 -0.00013 -0.00013 2.10714 A27 2.10013 0.00000 0.00000 0.00006 0.00006 2.10019 A28 2.06321 0.00003 0.00000 0.00017 0.00017 2.06338 A29 2.10722 -0.00002 0.00000 -0.00027 -0.00027 2.10695 A30 2.10008 0.00000 0.00000 0.00018 0.00018 2.10026 A31 1.87770 -0.00001 0.00000 -0.00043 -0.00043 1.87727 A32 1.74546 0.00003 0.00000 0.00078 0.00078 1.74624 A33 1.54677 0.00001 0.00000 -0.00030 -0.00030 1.54647 A34 1.86750 -0.00004 0.00000 -0.00013 -0.00013 1.86737 A35 2.20175 0.00001 0.00000 0.00015 0.00015 2.20190 A36 2.10324 0.00002 0.00000 0.00000 0.00000 2.10324 A37 1.87755 -0.00001 0.00000 0.00026 0.00026 1.87781 A38 1.74544 0.00004 0.00000 -0.00049 -0.00049 1.74494 A39 1.54648 0.00001 0.00000 0.00037 0.00037 1.54685 A40 1.86768 -0.00006 0.00000 -0.00026 -0.00026 1.86742 A41 2.20170 0.00002 0.00000 0.00002 0.00002 2.20172 A42 2.10335 0.00002 0.00000 0.00016 0.00016 2.10351 A43 1.90265 0.00003 0.00000 0.00019 0.00019 1.90284 A44 2.35195 0.00004 0.00000 0.00019 0.00019 2.35213 A45 2.02855 -0.00006 0.00000 -0.00037 -0.00037 2.02817 A46 1.90254 0.00007 0.00000 0.00027 0.00027 1.90281 A47 2.35207 0.00000 0.00000 -0.00002 -0.00002 2.35205 A48 2.02853 -0.00007 0.00000 -0.00025 -0.00025 2.02829 A49 1.88436 0.00000 0.00000 -0.00008 -0.00008 1.88428 D1 0.00102 0.00000 0.00000 0.00303 0.00303 0.00405 D2 2.09181 0.00000 0.00000 0.00294 0.00294 2.09475 D3 -2.02992 -0.00001 0.00000 0.00299 0.00299 -2.02694 D4 -2.09014 0.00000 0.00000 0.00293 0.00293 -2.08721 D5 0.00065 0.00000 0.00000 0.00284 0.00284 0.00349 D6 2.16210 0.00000 0.00000 0.00289 0.00289 2.16499 D7 2.03197 0.00000 0.00000 0.00295 0.00295 2.03492 D8 -2.16043 0.00000 0.00000 0.00286 0.00286 -2.15756 D9 0.00102 -0.00001 0.00000 0.00291 0.00291 0.00393 D10 1.21125 -0.00001 0.00000 -0.00228 -0.00228 1.20897 D11 -1.54482 0.00001 0.00000 -0.00284 -0.00284 -1.54766 D12 2.98146 -0.00001 0.00000 -0.00221 -0.00220 2.97925 D13 -2.96479 -0.00002 0.00000 -0.00225 -0.00225 -2.96704 D14 0.56232 -0.00001 0.00000 -0.00280 -0.00280 0.55952 D15 -1.19458 -0.00002 0.00000 -0.00217 -0.00217 -1.19675 D16 -0.80493 -0.00001 0.00000 -0.00234 -0.00234 -0.80727 D17 2.72218 0.00000 0.00000 -0.00290 -0.00290 2.71929 D18 0.96528 -0.00001 0.00000 -0.00226 -0.00226 0.96302 D19 2.96440 0.00001 0.00000 -0.00169 -0.00169 2.96271 D20 -0.56340 0.00002 0.00000 -0.00133 -0.00133 -0.56473 D21 1.19386 0.00002 0.00000 -0.00149 -0.00149 1.19237 D22 -1.21182 0.00000 0.00000 -0.00186 -0.00186 -1.21368 D23 1.54356 0.00001 0.00000 -0.00151 -0.00151 1.54206 D24 -2.98236 0.00000 0.00000 -0.00167 -0.00167 -2.98403 D25 0.80433 0.00000 0.00000 -0.00171 -0.00171 0.80262 D26 -2.72347 0.00001 0.00000 -0.00135 -0.00135 -2.72482 D27 -0.96620 0.00001 0.00000 -0.00152 -0.00152 -0.96772 D28 -0.58829 0.00000 0.00000 0.00097 0.00097 -0.58732 D29 2.72321 -0.00001 0.00000 0.00040 0.00040 2.72361 D30 2.95329 0.00000 0.00000 0.00018 0.00018 2.95346 D31 -0.01840 0.00000 0.00000 -0.00039 -0.00039 -0.01879 D32 1.14956 0.00001 0.00000 0.00021 0.00021 1.14977 D33 -1.82212 0.00000 0.00000 -0.00036 -0.00036 -1.82248 D34 1.10661 0.00003 0.00000 -0.00121 -0.00121 1.10540 D35 3.05358 -0.00001 0.00000 -0.00116 -0.00116 3.05242 D36 -1.12201 0.00001 0.00000 -0.00116 -0.00116 -1.12317 D37 -3.12753 0.00003 0.00000 -0.00104 -0.00104 -3.12857 D38 -1.18056 -0.00001 0.00000 -0.00100 -0.00100 -1.18156 D39 0.92704 0.00001 0.00000 -0.00099 -0.00099 0.92605 D40 -1.00392 0.00000 0.00000 -0.00176 -0.00176 -1.00568 D41 0.94305 -0.00003 0.00000 -0.00171 -0.00171 0.94134 D42 3.05065 -0.00001 0.00000 -0.00171 -0.00171 3.04894 D43 0.58859 0.00000 0.00000 -0.00046 -0.00046 0.58813 D44 -2.72266 0.00000 0.00000 -0.00009 -0.00009 -2.72274 D45 -2.95349 0.00000 0.00000 -0.00016 -0.00016 -2.95365 D46 0.01845 0.00000 0.00000 0.00021 0.00021 0.01866 D47 -1.14981 0.00000 0.00000 -0.00008 -0.00008 -1.14989 D48 1.82213 0.00000 0.00000 0.00029 0.00029 1.82243 D49 -1.10653 -0.00003 0.00000 -0.00172 -0.00172 -1.10825 D50 -3.05363 0.00002 0.00000 -0.00131 -0.00131 -3.05495 D51 1.12189 -0.00001 0.00000 -0.00151 -0.00151 1.12039 D52 3.12714 -0.00002 0.00000 -0.00161 -0.00161 3.12553 D53 1.18004 0.00003 0.00000 -0.00120 -0.00120 1.17883 D54 -0.92762 0.00000 0.00000 -0.00139 -0.00139 -0.92902 D55 1.00408 -0.00004 0.00000 -0.00189 -0.00189 1.00218 D56 -0.94303 0.00001 0.00000 -0.00149 -0.00149 -0.94451 D57 -3.05069 -0.00002 0.00000 -0.00168 -0.00168 -3.05236 D58 0.00007 0.00000 0.00000 0.00055 0.00055 0.00062 D59 2.97247 0.00000 0.00000 0.00107 0.00107 2.97354 D60 -2.97259 0.00000 0.00000 0.00020 0.00020 -2.97239 D61 -0.00019 0.00000 0.00000 0.00072 0.00072 0.00053 D62 -0.00002 0.00000 0.00000 0.00204 0.00204 0.00202 D63 1.86239 0.00002 0.00000 0.00148 0.00148 1.86387 D64 -1.77198 -0.00001 0.00000 0.00133 0.00133 -1.77064 D65 -1.86245 -0.00001 0.00000 0.00139 0.00139 -1.86106 D66 -0.00004 0.00000 0.00000 0.00083 0.00083 0.00079 D67 2.64878 -0.00002 0.00000 0.00068 0.00068 2.64946 D68 1.77246 0.00001 0.00000 0.00136 0.00136 1.77382 D69 -2.64831 0.00002 0.00000 0.00080 0.00080 -2.64752 D70 0.00050 -0.00001 0.00000 0.00065 0.00065 0.00116 D71 -1.94918 0.00002 0.00000 -0.00032 -0.00032 -1.94950 D72 1.20281 0.00001 0.00000 -0.00074 -0.00074 1.20207 D73 0.00574 0.00000 0.00000 -0.00052 -0.00052 0.00522 D74 -3.12546 -0.00001 0.00000 -0.00094 -0.00094 -3.12640 D75 2.68748 -0.00001 0.00000 -0.00044 -0.00044 2.68705 D76 -0.44372 -0.00002 0.00000 -0.00086 -0.00086 -0.44458 D77 1.94912 -0.00002 0.00000 -0.00088 -0.00088 1.94824 D78 -1.20337 0.00000 0.00000 -0.00021 -0.00021 -1.20358 D79 -0.00568 -0.00001 0.00000 -0.00088 -0.00088 -0.00656 D80 3.12502 0.00001 0.00000 -0.00021 -0.00021 3.12480 D81 -2.68787 0.00001 0.00000 -0.00071 -0.00071 -2.68858 D82 0.44283 0.00004 0.00000 -0.00004 -0.00004 0.44278 D83 0.00927 0.00001 0.00000 0.00055 0.00055 0.00982 D84 -3.12370 -0.00001 0.00000 0.00002 0.00002 -3.12367 D85 -0.00929 -0.00001 0.00000 -0.00004 -0.00004 -0.00933 D86 3.12407 0.00000 0.00000 0.00030 0.00030 3.12437 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005639 0.001800 NO RMS Displacement 0.001471 0.001200 NO Predicted change in Energy=-2.918500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.492671 1.160333 1.509212 2 1 0 -3.730677 0.982752 0.422974 3 6 0 -2.617260 2.400711 1.630745 4 1 0 -2.435699 2.825082 0.603559 5 6 0 -4.787725 1.271413 2.238591 6 1 0 -5.379656 0.345512 2.325386 7 6 0 -3.225495 3.480304 2.459133 8 1 0 -2.565808 4.323182 2.722891 9 6 0 -4.608368 3.647235 2.475575 10 6 0 -5.412383 2.510315 2.361671 11 6 0 -3.890701 1.242824 4.206230 12 6 0 -3.078488 2.387925 4.319641 13 1 0 -5.054428 4.619938 2.733001 14 1 0 -6.498264 2.578437 2.527964 15 6 0 -3.782906 3.332796 5.229982 16 6 0 -5.097716 1.480462 5.045662 17 8 0 -4.999888 2.753759 5.640574 18 8 0 -3.534995 4.440751 5.677894 19 8 0 -6.096058 0.833315 5.318227 20 1 0 -1.610891 2.120386 2.041153 21 1 0 -2.927773 0.256990 1.862398 22 1 0 -1.990432 2.418884 4.221430 23 1 0 -3.546282 0.225262 4.005205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126098 0.000000 3 C 1.523040 2.170027 0.000000 4 H 2.169973 2.259150 1.126128 0.000000 5 C 1.490469 2.120647 2.521054 3.258718 0.000000 6 H 2.211512 2.596994 3.512435 4.216615 1.102364 7 C 2.521110 3.261736 1.490536 2.120435 2.714480 8 H 3.512221 4.219599 2.211634 2.598615 3.805885 9 C 2.891940 3.476059 2.496412 2.983433 2.394339 10 C 2.496885 2.986659 2.891190 3.471410 1.392919 11 C 2.727478 3.795559 3.097657 4.195212 2.162654 12 C 3.094679 4.193313 2.728197 3.796518 2.915280 13 H 3.988184 4.507513 3.475590 3.822797 3.395320 14 H 3.475984 3.825799 3.987328 4.502067 2.172094 15 C 4.318328 5.350959 3.896411 4.845258 3.769268 16 C 3.896810 4.846211 4.319859 5.350385 2.831863 17 O 4.677484 5.654265 4.677637 5.652581 3.716968 18 O 5.304794 6.293666 4.624220 5.437620 4.841781 19 O 4.625274 5.438830 5.306250 6.292333 3.374585 20 H 2.178475 2.899346 1.122406 1.800994 3.294239 21 H 1.122443 1.800923 2.178445 2.902052 2.151743 22 H 3.346160 4.418053 2.665500 3.667730 3.615686 23 H 2.665936 3.666084 3.351674 4.423082 2.399279 6 7 8 9 10 6 H 0.000000 7 C 3.805945 0.000000 8 H 4.888518 1.102360 0.000000 9 C 3.393938 1.393009 2.165669 0.000000 10 C 2.165354 2.394339 3.394106 1.397140 0.000000 11 C 2.561196 2.915676 3.666639 3.048180 2.706371 12 C 3.666589 2.162497 2.560795 2.706838 3.048883 13 H 4.306117 2.172272 2.506271 1.100631 2.171757 14 H 2.505649 3.395456 4.306546 2.171815 1.100650 15 C 4.462079 2.830207 2.957650 2.892579 3.399835 16 C 2.960997 3.767588 4.459471 3.397016 2.891958 17 O 4.115136 3.714553 4.111046 3.311918 3.313702 18 O 5.604736 3.373229 3.112103 3.469386 4.271826 19 O 3.115812 4.839535 5.601571 4.267556 3.467126 20 H 4.175470 2.151983 2.495785 3.391881 3.834856 21 H 2.496782 3.291578 4.171976 3.833294 3.391170 22 H 4.402350 2.399517 2.490587 3.377934 3.895742 23 H 2.489480 3.617809 4.404384 3.895856 3.377130 11 12 13 14 15 11 C 0.000000 12 C 1.408478 0.000000 13 H 3.863880 3.376929 0.000000 14 H 3.376362 3.865394 2.508871 0.000000 15 C 2.329736 1.489196 3.083572 3.904245 0.000000 16 C 1.489297 2.329781 3.899563 3.083162 2.279000 17 O 2.360204 2.360185 3.455370 3.458932 1.408870 18 O 3.538229 2.503467 3.318610 4.708634 1.220512 19 O 2.503564 3.538320 4.701798 3.315538 3.406738 20 H 3.264231 2.723403 4.310958 4.932870 4.044281 21 H 2.718942 3.256016 4.931118 4.310510 4.640308 22 H 2.234809 1.092918 4.055629 4.818073 2.250638 23 H 1.092917 2.234907 4.817280 4.053872 3.348557 16 17 18 19 20 16 C 0.000000 17 O 1.408821 0.000000 18 O 3.406630 2.234557 0.000000 19 O 1.220563 2.234636 4.438693 0.000000 20 H 4.646991 4.984204 4.723574 5.701972 0.000000 21 H 4.042117 4.980174 5.694786 4.723657 2.288750 22 H 3.348912 3.344089 2.931708 4.535763 2.233105 23 H 2.250561 3.343755 4.535236 2.931742 3.345853 21 22 23 21 H 0.000000 22 H 3.334280 0.000000 23 H 2.230512 2.698035 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401525 -0.759664 -0.518023 2 1 0 -3.376892 -1.129161 -0.093489 3 6 0 -2.401810 0.763370 -0.513683 4 1 0 -3.375643 1.129965 -0.083074 5 6 0 -1.304678 -1.357482 0.295020 6 1 0 -1.155503 -2.444521 0.188712 7 6 0 -1.302298 1.356995 0.298954 8 1 0 -1.151073 2.443991 0.195184 9 6 0 -0.845393 0.696251 1.436992 10 6 0 -0.847007 -0.700887 1.435040 11 6 0 0.277535 -0.704100 -1.026634 12 6 0 0.277187 0.704377 -1.026080 13 1 0 -0.347675 1.250372 2.247310 14 1 0 -0.351019 -1.258494 2.244052 15 6 0 1.466955 1.139640 -0.243326 16 6 0 1.466995 -1.139360 -0.243220 17 8 0 2.154642 0.000144 0.218786 18 8 0 1.949862 2.219443 0.057470 19 8 0 1.949415 -2.219250 0.058247 20 1 0 -2.354699 1.149269 -1.566611 21 1 0 -2.350123 -1.139468 -1.573004 22 1 0 -0.143055 1.349279 -1.801946 23 1 0 -0.141434 -1.348755 -1.803392 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578858 0.8580825 0.6509879 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 468.6272933554 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000368 0.000032 0.000082 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515044730388E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056595 0.000032268 -0.000003924 2 1 -0.000002089 0.000007671 -0.000003435 3 6 -0.000016101 -0.000032631 0.000000889 4 1 0.000012076 -0.000003070 0.000002510 5 6 -0.000017402 -0.000100795 -0.000007638 6 1 0.000020022 -0.000026866 -0.000002788 7 6 0.000028980 0.000005734 -0.000050016 8 1 0.000007276 -0.000007588 -0.000000749 9 6 0.000053949 0.000149460 0.000013285 10 6 -0.000134767 -0.000028956 -0.000014735 11 6 0.000003520 0.000042982 0.000042953 12 6 -0.000023483 -0.000067917 0.000026104 13 1 -0.000006716 0.000000584 0.000010585 14 1 0.000003834 0.000016406 0.000014752 15 6 0.000041473 0.000001294 -0.000045187 16 6 -0.000021966 -0.000107292 -0.000060089 17 8 -0.000042926 0.000016719 0.000057724 18 8 0.000061518 0.000147069 0.000031732 19 8 -0.000018547 -0.000044514 -0.000000024 20 1 -0.000004865 -0.000000667 0.000009815 21 1 0.000001767 -0.000004679 -0.000013931 22 1 -0.000000741 0.000004778 -0.000000340 23 1 -0.000001408 0.000000012 -0.000007494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149460 RMS 0.000043372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157647 RMS 0.000027567 Search for a saddle point. Step number 50 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07255 0.00044 0.00422 0.00862 0.00940 Eigenvalues --- 0.01031 0.01381 0.01772 0.02154 0.02291 Eigenvalues --- 0.02379 0.03212 0.03515 0.03541 0.03733 Eigenvalues --- 0.03907 0.03930 0.04016 0.04074 0.04407 Eigenvalues --- 0.04480 0.04972 0.05026 0.05399 0.06428 Eigenvalues --- 0.06880 0.07031 0.07463 0.08278 0.09053 Eigenvalues --- 0.09738 0.09864 0.10854 0.12206 0.13368 Eigenvalues --- 0.14357 0.14581 0.18256 0.18578 0.27926 Eigenvalues --- 0.34191 0.34600 0.37117 0.38982 0.39373 Eigenvalues --- 0.39553 0.40220 0.40459 0.40637 0.41671 Eigenvalues --- 0.41866 0.43218 0.43710 0.44774 0.46008 Eigenvalues --- 0.48877 0.59495 0.78181 0.88828 0.93129 Eigenvalues --- 0.95414 1.13488 1.24046 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D43 R12 1 -0.57580 -0.53739 -0.16007 0.13654 0.13587 D44 D69 D29 D20 D67 1 0.13116 0.12697 -0.12693 -0.12212 -0.11955 RFO step: Lambda0=4.342024498D-08 Lambda=-7.63848967D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287059 RMS(Int)= 0.00000438 Iteration 2 RMS(Cart)= 0.00000561 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12802 0.00000 0.00000 0.00007 0.00007 2.12809 R2 2.87813 -0.00002 0.00000 -0.00007 -0.00007 2.87806 R3 2.81658 0.00004 0.00000 -0.00003 -0.00003 2.81655 R4 2.12111 0.00000 0.00000 -0.00006 -0.00006 2.12105 R5 2.12807 0.00000 0.00000 -0.00002 -0.00002 2.12806 R6 2.81670 0.00001 0.00000 -0.00002 -0.00002 2.81669 R7 2.12104 0.00000 0.00000 0.00006 0.00006 2.12110 R8 2.08317 0.00001 0.00000 -0.00002 -0.00002 2.08315 R9 2.63224 0.00011 0.00000 0.00011 0.00011 2.63234 R10 4.08682 0.00003 0.00000 -0.00032 -0.00032 4.08651 R11 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R12 2.63241 0.00003 0.00000 0.00002 0.00002 2.63243 R13 4.08653 0.00003 0.00000 0.00006 0.00006 4.08658 R14 2.64021 0.00013 0.00000 0.00003 0.00003 2.64024 R15 2.07989 0.00001 0.00000 0.00002 0.00002 2.07991 R16 2.07993 0.00000 0.00000 0.00000 0.00000 2.07992 R17 2.66164 0.00001 0.00000 0.00002 0.00002 2.66166 R18 2.81436 -0.00002 0.00000 -0.00005 -0.00005 2.81431 R19 2.06531 0.00000 0.00000 -0.00001 -0.00001 2.06531 R20 2.81417 0.00003 0.00000 -0.00024 -0.00024 2.81393 R21 2.06532 0.00000 0.00000 0.00004 0.00004 2.06536 R22 2.66238 0.00012 0.00000 0.00000 0.00000 2.66238 R23 2.30643 0.00016 0.00000 -0.00001 -0.00001 2.30642 R24 2.66229 0.00012 0.00000 0.00000 0.00000 2.66229 R25 2.30653 0.00004 0.00000 0.00001 0.00001 2.30654 A1 1.90380 0.00000 0.00000 -0.00014 -0.00014 1.90366 A2 1.87564 0.00000 0.00000 -0.00038 -0.00037 1.87527 A3 1.85769 0.00000 0.00000 0.00012 0.00012 1.85781 A4 1.98196 0.00001 0.00000 -0.00004 -0.00005 1.98191 A5 1.91884 -0.00001 0.00000 0.00017 0.00018 1.91901 A6 1.92121 0.00000 0.00000 0.00026 0.00026 1.92147 A7 1.90370 0.00000 0.00000 0.00007 0.00007 1.90377 A8 1.98196 0.00002 0.00000 0.00003 0.00002 1.98198 A9 1.91892 -0.00001 0.00000 -0.00004 -0.00004 1.91888 A10 1.87526 -0.00001 0.00000 0.00022 0.00022 1.87548 A11 1.85780 0.00000 0.00000 -0.00014 -0.00014 1.85766 A12 1.92150 -0.00001 0.00000 -0.00014 -0.00014 1.92136 A13 2.02918 -0.00001 0.00000 0.00035 0.00035 2.02953 A14 2.09345 -0.00001 0.00000 -0.00083 -0.00084 2.09261 A15 1.65475 0.00000 0.00000 0.00084 0.00083 1.65558 A16 2.09358 0.00002 0.00000 0.00025 0.00025 2.09383 A17 1.71124 0.00000 0.00000 -0.00089 -0.00089 1.71035 A18 1.68844 -0.00001 0.00000 0.00062 0.00062 1.68907 A19 2.02928 -0.00001 0.00000 0.00010 0.00010 2.02937 A20 2.09261 0.00002 0.00000 0.00039 0.00039 2.09299 A21 1.65543 -0.00001 0.00000 -0.00043 -0.00043 1.65500 A22 2.09396 -0.00001 0.00000 -0.00036 -0.00036 2.09360 A23 1.71096 0.00000 0.00000 0.00015 0.00015 1.71111 A24 1.68893 0.00000 0.00000 -0.00002 -0.00002 1.68891 A25 2.06327 -0.00002 0.00000 0.00011 0.00011 2.06338 A26 2.10714 0.00001 0.00000 -0.00011 -0.00011 2.10703 A27 2.10019 0.00000 0.00000 -0.00002 -0.00002 2.10017 A28 2.06338 -0.00003 0.00000 -0.00021 -0.00021 2.06317 A29 2.10695 0.00003 0.00000 0.00015 0.00015 2.10710 A30 2.10026 0.00000 0.00000 0.00004 0.00004 2.10029 A31 1.87727 0.00000 0.00000 0.00062 0.00062 1.87789 A32 1.74624 -0.00001 0.00000 -0.00135 -0.00135 1.74489 A33 1.54647 0.00000 0.00000 0.00003 0.00003 1.54650 A34 1.86737 0.00004 0.00000 0.00002 0.00002 1.86739 A35 2.20190 -0.00002 0.00000 -0.00002 -0.00002 2.20188 A36 2.10324 -0.00001 0.00000 0.00031 0.00031 2.10355 A37 1.87781 0.00001 0.00000 -0.00064 -0.00064 1.87717 A38 1.74494 -0.00002 0.00000 0.00111 0.00111 1.74605 A39 1.54685 0.00000 0.00000 -0.00037 -0.00037 1.54648 A40 1.86742 0.00004 0.00000 0.00002 0.00002 1.86743 A41 2.20172 -0.00002 0.00000 0.00009 0.00009 2.20180 A42 2.10351 -0.00001 0.00000 -0.00010 -0.00010 2.10341 A43 1.90284 -0.00005 0.00000 0.00002 0.00002 1.90286 A44 2.35213 -0.00002 0.00000 0.00009 0.00009 2.35223 A45 2.02817 0.00007 0.00000 -0.00011 -0.00011 2.02806 A46 1.90281 -0.00003 0.00000 -0.00007 -0.00007 1.90274 A47 2.35205 -0.00002 0.00000 0.00003 0.00003 2.35208 A48 2.02829 0.00005 0.00000 0.00004 0.00004 2.02832 A49 1.88428 0.00001 0.00000 0.00002 0.00002 1.88430 D1 0.00405 0.00000 0.00000 -0.00721 -0.00721 -0.00316 D2 2.09475 0.00000 0.00000 -0.00687 -0.00687 2.08789 D3 -2.02694 0.00000 0.00000 -0.00706 -0.00706 -2.03400 D4 -2.08721 -0.00001 0.00000 -0.00661 -0.00661 -2.09382 D5 0.00349 -0.00001 0.00000 -0.00626 -0.00626 -0.00277 D6 2.16499 -0.00001 0.00000 -0.00646 -0.00646 2.15853 D7 2.03492 -0.00001 0.00000 -0.00705 -0.00705 2.02787 D8 -2.15756 -0.00001 0.00000 -0.00671 -0.00671 -2.16427 D9 0.00393 -0.00001 0.00000 -0.00690 -0.00690 -0.00297 D10 1.20897 0.00001 0.00000 0.00510 0.00510 1.21407 D11 -1.54766 0.00000 0.00000 0.00566 0.00566 -1.54200 D12 2.97925 0.00001 0.00000 0.00459 0.00459 2.98384 D13 -2.96704 0.00001 0.00000 0.00463 0.00463 -2.96240 D14 0.55952 0.00000 0.00000 0.00520 0.00520 0.56472 D15 -1.19675 0.00001 0.00000 0.00412 0.00412 -1.19262 D16 -0.80727 0.00001 0.00000 0.00503 0.00503 -0.80224 D17 2.71929 0.00000 0.00000 0.00559 0.00559 2.72488 D18 0.96302 0.00001 0.00000 0.00452 0.00452 0.96754 D19 2.96271 -0.00001 0.00000 0.00392 0.00392 2.96663 D20 -0.56473 -0.00001 0.00000 0.00416 0.00416 -0.56057 D21 1.19237 -0.00001 0.00000 0.00396 0.00395 1.19632 D22 -1.21368 0.00000 0.00000 0.00418 0.00418 -1.20951 D23 1.54206 0.00000 0.00000 0.00442 0.00442 1.54648 D24 -2.98403 0.00000 0.00000 0.00421 0.00421 -2.97982 D25 0.80262 0.00000 0.00000 0.00406 0.00406 0.80668 D26 -2.72482 0.00000 0.00000 0.00430 0.00431 -2.72052 D27 -0.96772 0.00000 0.00000 0.00410 0.00410 -0.96363 D28 -0.58732 0.00001 0.00000 -0.00112 -0.00112 -0.58844 D29 2.72361 0.00002 0.00000 -0.00096 -0.00096 2.72265 D30 2.95346 0.00001 0.00000 -0.00055 -0.00055 2.95291 D31 -0.01879 0.00001 0.00000 -0.00039 -0.00039 -0.01918 D32 1.14977 0.00000 0.00000 0.00006 0.00005 1.14983 D33 -1.82248 0.00000 0.00000 0.00022 0.00022 -1.82226 D34 1.10540 -0.00002 0.00000 0.00238 0.00238 1.10778 D35 3.05242 0.00001 0.00000 0.00204 0.00204 3.05445 D36 -1.12317 0.00000 0.00000 0.00225 0.00225 -1.12091 D37 -3.12857 -0.00003 0.00000 0.00276 0.00276 -3.12582 D38 -1.18156 0.00001 0.00000 0.00242 0.00242 -1.17914 D39 0.92605 -0.00001 0.00000 0.00263 0.00263 0.92868 D40 -1.00568 -0.00001 0.00000 0.00297 0.00297 -1.00271 D41 0.94134 0.00002 0.00000 0.00263 0.00263 0.94396 D42 3.04894 0.00001 0.00000 0.00284 0.00284 3.05178 D43 0.58813 -0.00001 0.00000 -0.00006 -0.00006 0.58807 D44 -2.72274 -0.00001 0.00000 -0.00016 -0.00016 -2.72291 D45 -2.95365 0.00000 0.00000 0.00030 0.00030 -2.95335 D46 0.01866 0.00000 0.00000 0.00020 0.00020 0.01886 D47 -1.14989 0.00000 0.00000 0.00037 0.00038 -1.14951 D48 1.82243 0.00000 0.00000 0.00027 0.00027 1.82270 D49 -1.10825 0.00002 0.00000 0.00250 0.00250 -1.10574 D50 -3.05495 -0.00002 0.00000 0.00223 0.00223 -3.05272 D51 1.12039 0.00000 0.00000 0.00232 0.00232 1.12271 D52 3.12553 0.00003 0.00000 0.00246 0.00246 3.12800 D53 1.17883 -0.00001 0.00000 0.00219 0.00219 1.18103 D54 -0.92902 0.00001 0.00000 0.00228 0.00228 -0.92674 D55 1.00218 0.00003 0.00000 0.00281 0.00281 1.00500 D56 -0.94451 0.00000 0.00000 0.00254 0.00254 -0.94197 D57 -3.05236 0.00001 0.00000 0.00263 0.00263 -3.04974 D58 0.00062 0.00000 0.00000 -0.00137 -0.00137 -0.00075 D59 2.97354 0.00000 0.00000 -0.00152 -0.00152 2.97203 D60 -2.97239 0.00000 0.00000 -0.00126 -0.00126 -2.97365 D61 0.00053 0.00000 0.00000 -0.00141 -0.00141 -0.00087 D62 0.00202 0.00000 0.00000 -0.00343 -0.00343 -0.00141 D63 1.86387 0.00000 0.00000 -0.00243 -0.00243 1.86143 D64 -1.77064 0.00001 0.00000 -0.00246 -0.00246 -1.77310 D65 -1.86106 0.00000 0.00000 -0.00217 -0.00217 -1.86323 D66 0.00079 -0.00001 0.00000 -0.00117 -0.00117 -0.00038 D67 2.64946 0.00000 0.00000 -0.00120 -0.00120 2.64826 D68 1.77382 -0.00001 0.00000 -0.00289 -0.00290 1.77092 D69 -2.64752 -0.00001 0.00000 -0.00190 -0.00190 -2.64941 D70 0.00116 0.00000 0.00000 -0.00193 -0.00193 -0.00077 D71 -1.94950 -0.00001 0.00000 0.00065 0.00065 -1.94885 D72 1.20207 0.00000 0.00000 0.00080 0.00080 1.20287 D73 0.00522 0.00000 0.00000 0.00078 0.00078 0.00600 D74 -3.12640 0.00001 0.00000 0.00094 0.00094 -3.12546 D75 2.68705 0.00000 0.00000 0.00136 0.00136 2.68840 D76 -0.44458 0.00001 0.00000 0.00151 0.00151 -0.44306 D77 1.94824 0.00002 0.00000 0.00096 0.00095 1.94919 D78 -1.20358 0.00002 0.00000 0.00082 0.00082 -1.20277 D79 -0.00656 0.00001 0.00000 0.00120 0.00120 -0.00536 D80 3.12480 0.00000 0.00000 0.00106 0.00106 3.12587 D81 -2.68858 0.00000 0.00000 0.00116 0.00116 -2.68741 D82 0.44278 0.00000 0.00000 0.00103 0.00103 0.44381 D83 0.00982 -0.00001 0.00000 -0.00070 -0.00070 0.00912 D84 -3.12367 0.00000 0.00000 -0.00060 -0.00060 -3.12427 D85 -0.00933 0.00000 0.00000 -0.00003 -0.00003 -0.00936 D86 3.12437 0.00000 0.00000 -0.00015 -0.00015 3.12422 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.011648 0.001800 NO RMS Displacement 0.002871 0.001200 NO Predicted change in Energy=-3.603602D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.494730 1.160557 1.507738 2 1 0 -3.735520 0.987780 0.421299 3 6 0 -2.616563 2.398666 1.632030 4 1 0 -2.430204 2.822319 0.605419 5 6 0 -4.788197 1.271795 2.239874 6 1 0 -5.380045 0.346039 2.328645 7 6 0 -3.224707 3.479907 2.458317 8 1 0 -2.564866 4.323013 2.720983 9 6 0 -4.607495 3.647660 2.474452 10 6 0 -5.412297 2.511087 2.362491 11 6 0 -3.888664 1.243443 4.206187 12 6 0 -3.078487 2.389927 4.320329 13 1 0 -5.052900 4.621087 2.730315 14 1 0 -6.497935 2.579918 2.530056 15 6 0 -3.785339 3.333622 5.229794 16 6 0 -5.096140 1.478408 5.045663 17 8 0 -5.001036 2.751955 5.640481 18 8 0 -3.540247 4.442407 5.677184 19 8 0 -6.092971 0.829016 5.318433 20 1 0 -1.612323 2.115777 2.045964 21 1 0 -2.931072 0.254660 1.856234 22 1 0 -1.990364 2.422797 4.223257 23 1 0 -3.542464 0.226729 4.003952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126135 0.000000 3 C 1.523003 2.169916 0.000000 4 H 2.169987 2.259044 1.126118 0.000000 5 C 1.490455 2.120379 2.520974 3.261242 0.000000 6 H 2.211728 2.598896 3.512176 4.219363 1.102355 7 C 2.521091 3.258999 1.490527 2.120587 2.714403 8 H 3.512511 4.216960 2.211696 2.597273 3.805864 9 C 2.891101 3.471418 2.496692 2.985811 2.394247 10 C 2.496317 2.983332 2.891771 3.475204 1.392975 11 C 2.728312 3.796603 3.095006 4.193505 2.162487 12 C 3.097624 4.195252 2.727709 3.795759 2.915754 13 H 3.987211 4.501996 3.475791 3.824825 3.395344 14 H 3.475480 3.822656 3.988026 4.506597 2.172233 15 C 4.319765 5.350428 3.896676 4.845891 3.767822 16 C 3.896467 4.845280 4.318340 5.350614 2.830189 17 O 4.677721 5.652761 4.677414 5.653846 3.714876 18 O 5.306307 6.292607 4.625293 5.438721 4.839965 19 O 4.624087 5.437343 5.304600 6.292981 3.372835 20 H 2.178437 2.901703 1.122437 1.800917 3.291821 21 H 1.122413 1.801011 2.178519 2.899703 2.151896 22 H 3.351180 4.422638 2.665926 3.666310 3.617524 23 H 2.665596 3.667679 3.346732 4.418623 2.399163 6 7 8 9 10 6 H 0.000000 7 C 3.805710 0.000000 8 H 4.888300 1.102365 0.000000 9 C 3.393935 1.393020 2.165458 0.000000 10 C 2.165552 2.394441 3.394032 1.397154 0.000000 11 C 2.560217 2.915075 3.666336 3.048915 2.706952 12 C 3.666258 2.162527 2.560963 2.706846 3.048684 13 H 4.306320 2.172225 2.505842 1.100641 2.171764 14 H 2.506085 3.395460 4.306258 2.171849 1.100648 15 C 4.459305 2.831394 2.960165 2.892485 3.397791 16 C 2.957202 3.768636 4.461307 3.399346 2.892367 17 O 4.111002 3.716373 4.114197 3.313744 3.312456 18 O 5.601589 3.374474 3.115244 3.468160 4.268695 19 O 3.111328 4.840912 5.603774 4.270787 3.468468 20 H 4.172243 2.151898 2.496973 3.391360 3.833570 21 H 2.495795 3.294078 4.175332 3.834715 3.391790 22 H 4.403681 2.399187 2.489518 3.377570 3.896135 23 H 2.489496 3.615678 4.402414 3.895693 3.377714 11 12 13 14 15 11 C 0.000000 12 C 1.408489 0.000000 13 H 3.865504 3.377058 0.000000 14 H 3.376962 3.864427 2.508904 0.000000 15 C 2.329656 1.489069 3.084100 3.900619 0.000000 16 C 1.489270 2.329785 3.903733 3.083283 2.279018 17 O 2.360123 2.360097 3.459105 3.456160 1.408872 18 O 3.538163 2.503388 3.317240 4.703317 1.220505 19 O 2.503559 3.538328 4.707430 3.317334 3.406768 20 H 3.257186 2.719840 4.310740 4.931427 4.042513 21 H 2.723409 3.263872 4.932733 4.310844 4.646578 22 H 2.234885 1.092939 4.054686 4.817656 2.250478 23 H 1.092913 2.234903 4.818085 4.055203 3.348800 16 17 18 19 20 16 C 0.000000 17 O 1.408821 0.000000 18 O 3.406599 2.234476 0.000000 19 O 1.220567 2.234665 4.438659 0.000000 20 H 4.641272 4.980828 4.723966 5.695701 0.000000 21 H 4.044445 4.984151 5.701577 4.723803 2.288855 22 H 3.348741 3.343802 2.931700 4.535518 2.231094 23 H 2.250726 3.344013 4.535598 2.931841 3.335815 21 22 23 21 H 0.000000 22 H 3.344929 0.000000 23 H 2.233221 2.698114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.402014 -0.762192 -0.514437 2 1 0 -3.376026 -1.128896 -0.084309 3 6 0 -2.401294 0.760809 -0.517263 4 1 0 -3.376257 1.130137 -0.091603 5 6 0 -1.302849 -1.356843 0.297771 6 1 0 -1.151467 -2.443709 0.192932 7 6 0 -1.303796 1.357559 0.295792 8 1 0 -1.153968 2.444589 0.190312 9 6 0 -0.846916 0.699828 1.435597 10 6 0 -0.845968 -0.697326 1.436488 11 6 0 0.277190 -0.703950 -1.026450 12 6 0 0.277871 0.704538 -1.026484 13 1 0 -0.350977 1.256493 2.245276 14 1 0 -0.348601 -1.252410 2.246386 15 6 0 1.467258 1.139246 -0.243086 16 6 0 1.466630 -1.139772 -0.243369 17 8 0 2.154679 -0.000541 0.218713 18 8 0 1.950282 2.218786 0.058434 19 8 0 1.948851 -2.219873 0.057680 20 1 0 -2.350620 1.141685 -1.571886 21 1 0 -2.354836 -1.147161 -1.567709 22 1 0 -0.141273 1.349510 -1.802915 23 1 0 -0.143143 -1.348604 -1.802467 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578874 0.8580889 0.6510003 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 468.6285404359 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000572 0.000020 -0.000043 Ang= 0.07 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) = -0.515044512152E-01 A.U. after 12 cycles NFock= 11 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 0.000047204 -0.000005013 -0.000014692 2 1 0.000009337 -0.000015634 0.000001694 3 6 0.000024629 -0.000010730 0.000003275 4 1 -0.000004172 -0.000004861 0.000001166 5 6 -0.000027777 -0.000081493 0.000000179 6 1 0.000008820 -0.000019333 -0.000034086 7 6 0.000008347 0.000025149 -0.000039778 8 1 0.000030736 -0.000022906 -0.000005998 9 6 0.000009970 0.000125799 0.000024492 10 6 -0.000106936 -0.000015638 0.000018575 11 6 -0.000010068 0.000027581 0.000013742 12 6 0.000022694 -0.000106664 -0.000104739 13 1 -0.000005889 -0.000005562 0.000018838 14 1 0.000007898 0.000015724 0.000002931 15 6 0.000014267 0.000035569 0.000046170 16 6 -0.000006784 -0.000106104 -0.000043687 17 8 -0.000080705 0.000017500 0.000052349 18 8 0.000074253 0.000171598 0.000038660 19 8 -0.000020403 -0.000039594 -0.000010504 20 1 -0.000001681 0.000005448 -0.000000956 21 1 0.000004385 0.000008954 0.000007925 22 1 -0.000006833 -0.000000802 0.000006246 23 1 0.000008711 0.000001010 0.000018199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171598 RMS 0.000044267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184973 RMS 0.000030563 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07249 0.00124 0.00401 0.00840 0.00944 Eigenvalues --- 0.01149 0.01351 0.01675 0.02126 0.02288 Eigenvalues --- 0.02395 0.03218 0.03497 0.03532 0.03734 Eigenvalues --- 0.03912 0.03936 0.04011 0.04071 0.04399 Eigenvalues --- 0.04474 0.04955 0.05046 0.05373 0.06438 Eigenvalues --- 0.06882 0.07035 0.07483 0.08289 0.09034 Eigenvalues --- 0.09697 0.09855 0.10847 0.12192 0.13259 Eigenvalues --- 0.14363 0.14584 0.18244 0.18583 0.28021 Eigenvalues --- 0.34214 0.34674 0.37127 0.38980 0.39361 Eigenvalues --- 0.39561 0.40220 0.40463 0.40638 0.41669 Eigenvalues --- 0.41869 0.43215 0.43760 0.44781 0.46015 Eigenvalues --- 0.49035 0.59530 0.78145 0.88817 0.93103 Eigenvalues --- 0.95413 1.13483 1.24021 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D43 1 -0.57631 -0.53667 -0.15951 0.13532 0.13531 D69 D44 D29 D20 D68 1 0.13371 0.12875 -0.12325 -0.12138 0.11833 RFO step: Lambda0=2.190086149D-08 Lambda=-7.66330006D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00119868 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12809 0.00000 0.00000 -0.00004 -0.00004 2.12804 R2 2.87806 0.00000 0.00000 -0.00005 -0.00005 2.87801 R3 2.81655 0.00005 0.00000 0.00018 0.00018 2.81673 R4 2.12105 0.00000 0.00000 0.00004 0.00004 2.12109 R5 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R6 2.81669 0.00002 0.00000 0.00003 0.00003 2.81672 R7 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R8 2.08315 0.00001 0.00000 0.00002 0.00002 2.08317 R9 2.63234 0.00010 0.00000 0.00024 0.00024 2.63258 R10 4.08651 0.00002 0.00000 -0.00020 -0.00020 4.08630 R11 2.08317 0.00000 0.00000 0.00001 0.00001 2.08317 R12 2.63243 0.00006 0.00000 0.00013 0.00013 2.63256 R13 4.08658 0.00001 0.00000 -0.00071 -0.00071 4.08587 R14 2.64024 0.00011 0.00000 0.00020 0.00020 2.64044 R15 2.07991 0.00000 0.00000 -0.00002 -0.00002 2.07989 R16 2.07992 -0.00001 0.00000 -0.00002 -0.00002 2.07990 R17 2.66166 0.00001 0.00000 -0.00001 -0.00001 2.66165 R18 2.81431 -0.00001 0.00000 -0.00009 -0.00009 2.81422 R19 2.06531 0.00000 0.00000 0.00003 0.00003 2.06534 R20 2.81393 0.00013 0.00000 0.00017 0.00017 2.81410 R21 2.06536 -0.00001 0.00000 0.00001 0.00001 2.06537 R22 2.66238 0.00014 0.00000 0.00026 0.00026 2.66264 R23 2.30642 0.00018 0.00000 0.00018 0.00018 2.30660 R24 2.66229 0.00013 0.00000 0.00039 0.00039 2.66267 R25 2.30654 0.00004 0.00000 0.00001 0.00001 2.30654 A1 1.90366 0.00000 0.00000 0.00016 0.00016 1.90382 A2 1.87527 0.00000 0.00000 0.00020 0.00020 1.87547 A3 1.85781 0.00000 0.00000 -0.00009 -0.00009 1.85772 A4 1.98191 0.00000 0.00000 0.00004 0.00004 1.98195 A5 1.91901 0.00000 0.00000 -0.00014 -0.00014 1.91887 A6 1.92147 0.00000 0.00000 -0.00016 -0.00016 1.92131 A7 1.90377 0.00000 0.00000 0.00002 0.00002 1.90379 A8 1.98198 0.00002 0.00000 0.00005 0.00005 1.98203 A9 1.91888 -0.00001 0.00000 -0.00002 -0.00002 1.91886 A10 1.87548 0.00000 0.00000 -0.00005 -0.00005 1.87543 A11 1.85766 0.00000 0.00000 0.00010 0.00010 1.85776 A12 1.92136 -0.00001 0.00000 -0.00008 -0.00008 1.92128 A13 2.02953 -0.00001 0.00000 -0.00051 -0.00051 2.02902 A14 2.09261 0.00001 0.00000 0.00031 0.00031 2.09292 A15 1.65558 -0.00001 0.00000 -0.00038 -0.00038 1.65520 A16 2.09383 0.00001 0.00000 0.00020 0.00020 2.09403 A17 1.71035 0.00001 0.00000 0.00080 0.00080 1.71115 A18 1.68907 -0.00001 0.00000 -0.00040 -0.00040 1.68866 A19 2.02937 -0.00002 0.00000 -0.00050 -0.00050 2.02887 A20 2.09299 0.00003 0.00000 -0.00002 -0.00002 2.09297 A21 1.65500 -0.00001 0.00000 0.00038 0.00038 1.65538 A22 2.09360 0.00000 0.00000 0.00046 0.00046 2.09405 A23 1.71111 0.00000 0.00000 0.00003 0.00003 1.71114 A24 1.68891 -0.00001 0.00000 -0.00023 -0.00023 1.68868 A25 2.06338 -0.00002 0.00000 -0.00017 -0.00017 2.06321 A26 2.10703 0.00002 0.00000 0.00018 0.00018 2.10721 A27 2.10017 0.00000 0.00000 -0.00006 -0.00006 2.10011 A28 2.06317 -0.00002 0.00000 0.00011 0.00011 2.06328 A29 2.10710 0.00002 0.00000 0.00008 0.00008 2.10718 A30 2.10029 -0.00001 0.00000 -0.00020 -0.00020 2.10009 A31 1.87789 0.00000 0.00000 -0.00018 -0.00018 1.87770 A32 1.74489 -0.00001 0.00000 0.00047 0.00047 1.74536 A33 1.54650 0.00001 0.00000 0.00024 0.00024 1.54674 A34 1.86739 0.00004 0.00000 0.00011 0.00011 1.86751 A35 2.20188 -0.00002 0.00000 -0.00017 -0.00017 2.20171 A36 2.10355 -0.00001 0.00000 -0.00021 -0.00021 2.10334 A37 1.87717 0.00002 0.00000 0.00032 0.00032 1.87749 A38 1.74605 -0.00001 0.00000 -0.00008 -0.00008 1.74598 A39 1.54648 0.00000 0.00000 0.00020 0.00020 1.54668 A40 1.86743 0.00003 0.00000 0.00009 0.00009 1.86753 A41 2.20180 -0.00002 0.00000 -0.00010 -0.00010 2.20170 A42 2.10341 -0.00001 0.00000 -0.00024 -0.00024 2.10318 A43 1.90286 -0.00007 0.00000 -0.00015 -0.00015 1.90271 A44 2.35223 -0.00002 0.00000 -0.00028 -0.00028 2.35195 A45 2.02806 0.00009 0.00000 0.00043 0.00043 2.02849 A46 1.90274 -0.00001 0.00000 -0.00008 -0.00008 1.90266 A47 2.35208 -0.00003 0.00000 -0.00003 -0.00003 2.35205 A48 2.02832 0.00004 0.00000 0.00011 0.00011 2.02843 A49 1.88430 0.00001 0.00000 0.00003 0.00003 1.88433 D1 -0.00316 0.00000 0.00000 0.00308 0.00308 -0.00008 D2 2.08789 0.00001 0.00000 0.00306 0.00306 2.09095 D3 -2.03400 0.00000 0.00000 0.00297 0.00297 -2.03103 D4 -2.09382 -0.00001 0.00000 0.00269 0.00269 -2.09113 D5 -0.00277 0.00000 0.00000 0.00267 0.00267 -0.00010 D6 2.15853 0.00000 0.00000 0.00258 0.00258 2.16111 D7 2.02787 0.00000 0.00000 0.00299 0.00299 2.03086 D8 -2.16427 0.00000 0.00000 0.00296 0.00296 -2.16130 D9 -0.00297 0.00000 0.00000 0.00287 0.00287 -0.00009 D10 1.21407 -0.00001 0.00000 -0.00259 -0.00259 1.21148 D11 -1.54200 -0.00002 0.00000 -0.00261 -0.00261 -1.54461 D12 2.98384 0.00000 0.00000 -0.00197 -0.00197 2.98187 D13 -2.96240 0.00000 0.00000 -0.00222 -0.00222 -2.96462 D14 0.56472 -0.00001 0.00000 -0.00224 -0.00224 0.56247 D15 -1.19262 0.00001 0.00000 -0.00160 -0.00160 -1.19423 D16 -0.80224 -0.00001 0.00000 -0.00251 -0.00251 -0.80475 D17 2.72488 -0.00002 0.00000 -0.00253 -0.00253 2.72235 D18 0.96754 0.00000 0.00000 -0.00189 -0.00189 0.96565 D19 2.96663 -0.00001 0.00000 -0.00164 -0.00164 2.96499 D20 -0.56057 0.00000 0.00000 -0.00173 -0.00173 -0.56230 D21 1.19632 -0.00001 0.00000 -0.00178 -0.00178 1.19454 D22 -1.20951 -0.00001 0.00000 -0.00162 -0.00162 -1.21113 D23 1.54648 0.00001 0.00000 -0.00171 -0.00171 1.54477 D24 -2.97982 0.00000 0.00000 -0.00176 -0.00176 -2.98158 D25 0.80668 -0.00001 0.00000 -0.00158 -0.00158 0.80510 D26 -2.72052 0.00000 0.00000 -0.00167 -0.00167 -2.72219 D27 -0.96363 -0.00001 0.00000 -0.00172 -0.00172 -0.96535 D28 -0.58844 0.00002 0.00000 0.00040 0.00040 -0.58804 D29 2.72265 0.00002 0.00000 0.00048 0.00048 2.72314 D30 2.95291 0.00001 0.00000 0.00053 0.00053 2.95344 D31 -0.01918 0.00001 0.00000 0.00061 0.00061 -0.01857 D32 1.14983 0.00000 0.00000 -0.00022 -0.00022 1.14960 D33 -1.82226 0.00000 0.00000 -0.00014 -0.00014 -1.82240 D34 1.10778 -0.00002 0.00000 -0.00083 -0.00083 1.10695 D35 3.05445 0.00002 0.00000 -0.00057 -0.00057 3.05388 D36 -1.12091 0.00000 0.00000 -0.00070 -0.00070 -1.12161 D37 -3.12582 -0.00003 0.00000 -0.00129 -0.00129 -3.12711 D38 -1.17914 0.00000 0.00000 -0.00103 -0.00103 -1.18017 D39 0.92868 -0.00001 0.00000 -0.00116 -0.00116 0.92752 D40 -1.00271 -0.00002 0.00000 -0.00100 -0.00100 -1.00372 D41 0.94396 0.00002 0.00000 -0.00074 -0.00074 0.94322 D42 3.05178 0.00000 0.00000 -0.00087 -0.00087 3.05091 D43 0.58807 -0.00002 0.00000 -0.00019 -0.00019 0.58788 D44 -2.72291 -0.00002 0.00000 -0.00052 -0.00052 -2.72342 D45 -2.95335 -0.00001 0.00000 -0.00050 -0.00050 -2.95385 D46 0.01886 -0.00001 0.00000 -0.00083 -0.00083 0.01803 D47 -1.14951 -0.00001 0.00000 -0.00049 -0.00049 -1.15000 D48 1.82270 0.00000 0.00000 -0.00082 -0.00082 1.82188 D49 -1.10574 0.00000 0.00000 -0.00071 -0.00071 -1.10645 D50 -3.05272 -0.00003 0.00000 -0.00088 -0.00088 -3.05359 D51 1.12271 -0.00001 0.00000 -0.00067 -0.00067 1.12203 D52 3.12800 0.00003 0.00000 -0.00028 -0.00028 3.12772 D53 1.18103 0.00000 0.00000 -0.00045 -0.00045 1.18058 D54 -0.92674 0.00001 0.00000 -0.00024 -0.00024 -0.92698 D55 1.00500 0.00003 0.00000 -0.00070 -0.00070 1.00430 D56 -0.94197 0.00000 0.00000 -0.00087 -0.00087 -0.94284 D57 -3.04974 0.00001 0.00000 -0.00066 -0.00066 -3.05040 D58 -0.00075 0.00001 0.00000 0.00082 0.00082 0.00007 D59 2.97203 0.00001 0.00000 0.00076 0.00076 2.97279 D60 -2.97365 0.00000 0.00000 0.00112 0.00112 -2.97253 D61 -0.00087 0.00001 0.00000 0.00106 0.00106 0.00019 D62 -0.00141 0.00000 0.00000 0.00113 0.00113 -0.00028 D63 1.86143 0.00001 0.00000 0.00122 0.00122 1.86265 D64 -1.77310 0.00000 0.00000 0.00065 0.00065 -1.77245 D65 -1.86323 0.00000 0.00000 0.00064 0.00064 -1.86260 D66 -0.00038 0.00001 0.00000 0.00072 0.00072 0.00034 D67 2.64826 0.00000 0.00000 0.00015 0.00015 2.64842 D68 1.77092 0.00000 0.00000 0.00122 0.00122 1.77214 D69 -2.64941 0.00001 0.00000 0.00131 0.00131 -2.64811 D70 -0.00077 0.00000 0.00000 0.00074 0.00074 -0.00003 D71 -1.94885 -0.00001 0.00000 -0.00046 -0.00046 -1.94931 D72 1.20287 -0.00001 0.00000 -0.00056 -0.00056 1.20231 D73 0.00600 0.00000 0.00000 -0.00043 -0.00043 0.00557 D74 -3.12546 0.00000 0.00000 -0.00053 -0.00053 -3.12600 D75 2.68840 -0.00001 0.00000 -0.00097 -0.00097 2.68743 D76 -0.44306 0.00000 0.00000 -0.00107 -0.00107 -0.44414 D77 1.94919 0.00001 0.00000 -0.00044 -0.00044 1.94876 D78 -1.20277 0.00002 0.00000 -0.00062 -0.00062 -1.20339 D79 -0.00536 -0.00001 0.00000 -0.00079 -0.00079 -0.00614 D80 3.12587 0.00000 0.00000 -0.00097 -0.00097 3.12489 D81 -2.68741 0.00000 0.00000 -0.00030 -0.00030 -2.68771 D82 0.44381 0.00000 0.00000 -0.00048 -0.00048 0.44333 D83 0.00912 0.00001 0.00000 0.00051 0.00051 0.00963 D84 -3.12427 0.00000 0.00000 0.00066 0.00066 -3.12361 D85 -0.00936 0.00000 0.00000 -0.00006 -0.00006 -0.00942 D86 3.12422 -0.00001 0.00000 0.00002 0.00002 3.12424 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.005089 0.001800 NO RMS Displacement 0.001199 0.001200 YES Predicted change in Energy=-3.722295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493903 1.160359 1.508333 2 1 0 -3.733510 0.985358 0.422012 3 6 0 -2.616907 2.399390 1.631399 4 1 0 -2.432498 2.823304 0.604548 5 6 0 -4.788092 1.271538 2.239398 6 1 0 -5.379814 0.345571 2.326944 7 6 0 -3.224971 3.479997 2.458600 8 1 0 -2.564752 4.322774 2.721383 9 6 0 -4.607842 3.647609 2.475126 10 6 0 -5.412419 2.510836 2.362253 11 6 0 -3.889541 1.243407 4.206044 12 6 0 -3.078733 2.389472 4.319853 13 1 0 -5.053480 4.620595 2.732220 14 1 0 -6.498116 2.579584 2.529384 15 6 0 -3.784497 3.333525 5.229934 16 6 0 -5.096882 1.479102 5.045425 17 8 0 -5.000813 2.752703 5.640458 18 8 0 -3.537790 4.441861 5.677806 19 8 0 -6.094227 0.830386 5.317937 20 1 0 -1.611811 2.117562 2.043959 21 1 0 -2.929687 0.255595 1.858927 22 1 0 -1.990600 2.421628 4.222586 23 1 0 -3.543680 0.226410 4.004569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126113 0.000000 3 C 1.522979 2.170001 0.000000 4 H 2.169976 2.259203 1.126114 0.000000 5 C 1.490551 2.120598 2.521063 3.260297 0.000000 6 H 2.211484 2.597771 3.512209 4.218114 1.102368 7 C 2.521122 3.260296 1.490542 2.120559 2.714533 8 H 3.512219 4.217991 2.211378 2.597478 3.805994 9 C 2.891706 3.473805 2.496748 2.985074 2.394530 10 C 2.496732 2.985022 2.891618 3.473772 1.393104 11 C 2.727833 3.796029 3.095915 4.194023 2.162379 12 C 3.096407 4.194453 2.727851 3.795962 2.915473 13 H 3.987909 4.504923 3.475981 3.824498 3.395510 14 H 3.475923 3.824346 3.987810 4.504847 2.172385 15 C 4.319423 5.350945 3.896836 4.845867 3.768594 16 C 3.896429 4.845463 4.318886 5.350440 2.830587 17 O 4.677692 5.653472 4.677648 5.653461 3.715685 18 O 5.306099 6.293576 4.625271 5.438690 4.841162 19 O 4.624246 5.437562 5.305100 6.292537 3.373130 20 H 2.178395 2.900725 1.122431 1.800973 3.292828 21 H 1.122432 1.800947 2.178407 2.900654 2.151876 22 H 3.349312 4.420970 2.665897 3.666991 3.616864 23 H 2.665695 3.666981 3.348534 4.420263 2.399309 6 7 8 9 10 6 H 0.000000 7 C 3.805957 0.000000 8 H 4.888589 1.102369 0.000000 9 C 3.394313 1.393090 2.165804 0.000000 10 C 2.165799 2.394469 3.394304 1.397260 0.000000 11 C 2.560867 2.915055 3.666304 3.048314 2.706492 12 C 3.666632 2.162151 2.560653 2.706308 3.048445 13 H 4.306574 2.172389 2.506508 1.100632 2.171818 14 H 2.506471 3.395472 4.306615 2.171810 1.100635 15 C 4.460971 2.831045 2.959598 2.892319 3.398609 16 C 2.958899 3.768195 4.460866 3.398237 2.891963 17 O 4.113065 3.715749 4.113456 3.312795 3.312786 18 O 5.603652 3.374363 3.114711 3.468862 4.270361 19 O 3.113112 4.840338 5.603219 4.269386 3.467685 20 H 4.173474 2.151846 2.495988 3.391630 3.834136 21 H 2.496048 3.292958 4.173602 3.834275 3.391668 22 H 4.403435 2.399055 2.489501 3.377366 3.895849 23 H 2.489982 3.616272 4.402847 3.895669 3.377571 11 12 13 14 15 11 C 0.000000 12 C 1.408483 0.000000 13 H 3.864235 3.376110 0.000000 14 H 3.376569 3.864467 2.508753 0.000000 15 C 2.329802 1.489157 3.083090 3.901938 0.000000 16 C 1.489223 2.329840 3.901510 3.083014 2.279316 17 O 2.360178 2.360154 3.456826 3.456974 1.409010 18 O 3.538349 2.503412 3.317490 4.705758 1.220599 19 O 2.503504 3.538378 4.704761 3.316450 3.407096 20 H 3.259880 2.721303 4.310912 4.932046 4.043460 21 H 2.721407 3.260645 4.932176 4.310931 4.644141 22 H 2.234828 1.092945 4.054366 4.817632 2.250416 23 H 1.092930 2.234819 4.817388 4.054909 3.348683 16 17 18 19 20 16 C 0.000000 17 O 1.409025 0.000000 18 O 3.407141 2.234968 0.000000 19 O 1.220570 2.234922 4.439327 0.000000 20 H 4.643507 4.982324 4.724046 5.698053 0.000000 21 H 4.043201 4.982478 5.698987 4.723288 2.288658 22 H 3.348792 3.343853 2.931348 4.535592 2.232119 23 H 2.250568 3.343879 4.535392 2.931725 3.339546 21 22 23 21 H 0.000000 22 H 3.340729 0.000000 23 H 2.231954 2.697882 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401963 -0.760841 -0.515886 2 1 0 -3.376577 -1.128726 -0.088197 3 6 0 -2.401489 0.762137 -0.515681 4 1 0 -3.375921 1.130477 -0.087963 5 6 0 -1.303723 -1.357016 0.296634 6 1 0 -1.153884 -2.444040 0.191083 7 6 0 -1.303009 1.357517 0.297080 8 1 0 -1.152916 2.444549 0.191955 9 6 0 -0.845877 0.698603 1.436186 10 6 0 -0.846290 -0.698657 1.435956 11 6 0 0.277070 -0.703875 -1.026387 12 6 0 0.277604 0.704609 -1.025898 13 1 0 -0.348551 1.254078 2.245819 14 1 0 -0.349440 -1.254675 2.245512 15 6 0 1.467456 1.139307 -0.243034 16 6 0 1.466387 -1.140009 -0.243383 17 8 0 2.154710 -0.000735 0.218806 18 8 0 1.950720 2.219066 0.057694 19 8 0 1.948305 -2.220261 0.057623 20 1 0 -2.352195 1.145096 -1.569609 21 1 0 -2.353007 -1.143563 -1.569917 22 1 0 -0.141673 1.349738 -1.802135 23 1 0 -0.142709 -1.348144 -1.803045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577526 0.8581300 0.6509569 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 468.6221976325 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 -0.000036 0.000111 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) = -0.515047492248E-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 -0.000002025 0.000010763 0.000015443 2 1 0.000001566 0.000002459 0.000000209 3 6 -0.000006815 -0.000013206 -0.000002820 4 1 0.000002308 -0.000003778 -0.000000854 5 6 0.000023002 0.000034935 0.000004950 6 1 -0.000006140 0.000010770 0.000003155 7 6 -0.000003089 -0.000005194 0.000001100 8 1 -0.000015099 0.000007664 0.000009571 9 6 -0.000014309 -0.000047822 0.000002999 10 6 0.000028411 0.000012656 0.000010103 11 6 -0.000051676 -0.000036304 -0.000036869 12 6 0.000058314 0.000004520 -0.000053588 13 1 0.000004250 -0.000000661 -0.000009368 14 1 0.000004259 -0.000004562 0.000001195 15 6 -0.000041389 0.000045709 0.000068097 16 6 0.000016020 0.000046984 0.000017299 17 8 0.000030286 -0.000013807 -0.000013395 18 8 -0.000041275 -0.000058298 -0.000030672 19 8 0.000013105 0.000015679 0.000004190 20 1 0.000000691 0.000002244 -0.000002512 21 1 -0.000002632 0.000000372 -0.000001612 22 1 0.000000586 -0.000011875 0.000006648 23 1 0.000001651 0.000000752 0.000006733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068097 RMS 0.000023329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072533 RMS 0.000012304 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07056 0.00071 0.00430 0.00828 0.00948 Eigenvalues --- 0.01293 0.01414 0.01793 0.02039 0.02271 Eigenvalues --- 0.02399 0.03248 0.03486 0.03531 0.03727 Eigenvalues --- 0.03904 0.03924 0.04000 0.04065 0.04384 Eigenvalues --- 0.04480 0.04931 0.05052 0.05360 0.06424 Eigenvalues --- 0.06865 0.07037 0.07507 0.08294 0.08989 Eigenvalues --- 0.09655 0.09860 0.10833 0.12181 0.13185 Eigenvalues --- 0.14373 0.14591 0.18239 0.18590 0.28264 Eigenvalues --- 0.34227 0.34733 0.37178 0.38983 0.39358 Eigenvalues --- 0.39564 0.40220 0.40467 0.40639 0.41669 Eigenvalues --- 0.41866 0.43260 0.43935 0.44816 0.46041 Eigenvalues --- 0.49120 0.59751 0.78158 0.88830 0.93141 Eigenvalues --- 0.95472 1.13509 1.24085 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.56877 -0.54105 -0.15678 0.14212 0.13553 D43 D29 D76 D20 D44 1 0.12865 -0.12581 -0.12165 -0.12056 0.12027 RFO step: Lambda0=1.088689795D-08 Lambda=-1.17433408D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056025 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12804 0.00000 0.00000 0.00000 0.00000 2.12804 R2 2.87801 -0.00001 0.00000 0.00001 0.00001 2.87803 R3 2.81673 -0.00001 0.00000 -0.00007 -0.00007 2.81666 R4 2.12109 0.00000 0.00000 0.00001 0.00001 2.12110 R5 2.12805 0.00000 0.00000 0.00001 0.00001 2.12806 R6 2.81672 0.00000 0.00000 -0.00004 -0.00004 2.81668 R7 2.12109 0.00000 0.00000 -0.00001 -0.00001 2.12108 R8 2.08317 -0.00001 0.00000 0.00000 0.00000 2.08317 R9 2.63258 -0.00003 0.00000 -0.00013 -0.00013 2.63245 R10 4.08630 -0.00002 0.00000 0.00014 0.00014 4.08644 R11 2.08317 0.00000 0.00000 -0.00001 -0.00001 2.08317 R12 2.63256 -0.00002 0.00000 -0.00008 -0.00008 2.63248 R13 4.08587 -0.00002 0.00000 0.00033 0.00033 4.08620 R14 2.64044 -0.00005 0.00000 -0.00008 -0.00008 2.64036 R15 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R16 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R17 2.66165 0.00001 0.00000 0.00001 0.00001 2.66166 R18 2.81422 0.00000 0.00000 0.00005 0.00005 2.81428 R19 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06533 R20 2.81410 0.00005 0.00000 0.00006 0.00006 2.81416 R21 2.06537 0.00000 0.00000 -0.00002 -0.00002 2.06534 R22 2.66264 -0.00005 0.00000 -0.00015 -0.00015 2.66249 R23 2.30660 -0.00007 0.00000 -0.00010 -0.00010 2.30650 R24 2.66267 -0.00004 0.00000 -0.00019 -0.00019 2.66249 R25 2.30654 -0.00002 0.00000 0.00000 0.00000 2.30654 A1 1.90382 -0.00001 0.00000 -0.00002 -0.00002 1.90380 A2 1.87547 0.00000 0.00000 0.00008 0.00008 1.87555 A3 1.85772 0.00000 0.00000 -0.00003 -0.00003 1.85769 A4 1.98195 0.00000 0.00000 0.00004 0.00004 1.98199 A5 1.91887 0.00000 0.00000 -0.00001 -0.00001 1.91886 A6 1.92131 0.00000 0.00000 -0.00006 -0.00006 1.92124 A7 1.90379 0.00000 0.00000 0.00001 0.00001 1.90379 A8 1.98203 -0.00001 0.00000 -0.00004 -0.00004 1.98199 A9 1.91886 0.00001 0.00000 0.00001 0.00001 1.91886 A10 1.87543 0.00001 0.00000 -0.00005 -0.00005 1.87538 A11 1.85776 0.00000 0.00000 -0.00002 -0.00002 1.85774 A12 1.92128 0.00000 0.00000 0.00009 0.00009 1.92137 A13 2.02902 0.00000 0.00000 0.00005 0.00005 2.02908 A14 2.09292 0.00000 0.00000 0.00020 0.00020 2.09313 A15 1.65520 0.00000 0.00000 -0.00015 -0.00015 1.65505 A16 2.09403 -0.00001 0.00000 -0.00017 -0.00017 2.09385 A17 1.71115 -0.00001 0.00000 0.00004 0.00004 1.71119 A18 1.68866 0.00001 0.00000 -0.00010 -0.00010 1.68856 A19 2.02887 0.00001 0.00000 0.00038 0.00038 2.02926 A20 2.09297 0.00000 0.00000 -0.00010 -0.00010 2.09288 A21 1.65538 0.00000 0.00000 -0.00004 -0.00004 1.65535 A22 2.09405 -0.00001 0.00000 -0.00028 -0.00028 2.09377 A23 1.71114 0.00000 0.00000 -0.00001 -0.00001 1.71113 A24 1.68868 0.00000 0.00000 0.00004 0.00004 1.68872 A25 2.06321 0.00001 0.00000 0.00006 0.00006 2.06327 A26 2.10721 -0.00001 0.00000 -0.00008 -0.00008 2.10713 A27 2.10011 0.00000 0.00000 0.00003 0.00003 2.10014 A28 2.06328 0.00000 0.00000 0.00000 0.00000 2.06328 A29 2.10718 -0.00001 0.00000 -0.00009 -0.00009 2.10709 A30 2.10009 0.00000 0.00000 0.00009 0.00009 2.10018 A31 1.87770 -0.00001 0.00000 -0.00018 -0.00018 1.87752 A32 1.74536 0.00001 0.00000 0.00041 0.00041 1.74577 A33 1.54674 0.00000 0.00000 -0.00008 -0.00008 1.54666 A34 1.86751 -0.00001 0.00000 -0.00006 -0.00006 1.86745 A35 2.20171 0.00001 0.00000 0.00007 0.00007 2.20178 A36 2.10334 0.00000 0.00000 -0.00007 -0.00007 2.10327 A37 1.87749 0.00000 0.00000 0.00013 0.00013 1.87762 A38 1.74598 0.00001 0.00000 -0.00040 -0.00040 1.74557 A39 1.54668 0.00000 0.00000 0.00004 0.00004 1.54672 A40 1.86753 -0.00002 0.00000 -0.00007 -0.00007 1.86746 A41 2.20170 0.00001 0.00000 0.00002 0.00002 2.20172 A42 2.10318 0.00001 0.00000 0.00015 0.00015 2.10332 A43 1.90271 0.00001 0.00000 0.00006 0.00006 1.90277 A44 2.35195 0.00002 0.00000 0.00013 0.00013 2.35207 A45 2.02849 -0.00003 0.00000 -0.00019 -0.00019 2.02830 A46 1.90266 0.00002 0.00000 0.00007 0.00007 1.90273 A47 2.35205 0.00000 0.00000 -0.00001 -0.00001 2.35205 A48 2.02843 -0.00002 0.00000 -0.00006 -0.00006 2.02837 A49 1.88433 0.00000 0.00000 -0.00001 -0.00001 1.88432 D1 -0.00008 0.00000 0.00000 0.00135 0.00135 0.00127 D2 2.09095 0.00000 0.00000 0.00126 0.00126 2.09221 D3 -2.03103 0.00000 0.00000 0.00136 0.00136 -2.02967 D4 -2.09113 0.00000 0.00000 0.00124 0.00124 -2.08989 D5 -0.00010 0.00000 0.00000 0.00115 0.00115 0.00104 D6 2.16111 0.00000 0.00000 0.00125 0.00125 2.16235 D7 2.03086 0.00000 0.00000 0.00130 0.00130 2.03216 D8 -2.16130 0.00000 0.00000 0.00121 0.00121 -2.16009 D9 -0.00009 0.00000 0.00000 0.00131 0.00131 0.00122 D10 1.21148 0.00000 0.00000 -0.00089 -0.00089 1.21059 D11 -1.54461 0.00000 0.00000 -0.00109 -0.00109 -1.54570 D12 2.98187 0.00000 0.00000 -0.00092 -0.00092 2.98095 D13 -2.96462 -0.00001 0.00000 -0.00084 -0.00084 -2.96546 D14 0.56247 0.00000 0.00000 -0.00103 -0.00103 0.56144 D15 -1.19423 -0.00001 0.00000 -0.00086 -0.00086 -1.19509 D16 -0.80475 0.00000 0.00000 -0.00087 -0.00087 -0.80562 D17 2.72235 0.00000 0.00000 -0.00106 -0.00106 2.72128 D18 0.96565 0.00000 0.00000 -0.00090 -0.00090 0.96475 D19 2.96499 0.00000 0.00000 -0.00067 -0.00067 2.96433 D20 -0.56230 0.00001 0.00000 -0.00071 -0.00071 -0.56301 D21 1.19454 0.00001 0.00000 -0.00071 -0.00071 1.19383 D22 -1.21113 0.00000 0.00000 -0.00072 -0.00072 -1.21185 D23 1.54477 0.00000 0.00000 -0.00077 -0.00077 1.54400 D24 -2.98158 0.00000 0.00000 -0.00076 -0.00076 -2.98234 D25 0.80510 0.00000 0.00000 -0.00072 -0.00072 0.80438 D26 -2.72219 0.00000 0.00000 -0.00077 -0.00077 -2.72295 D27 -0.96535 0.00000 0.00000 -0.00076 -0.00076 -0.96611 D28 -0.58804 0.00000 0.00000 0.00037 0.00037 -0.58767 D29 2.72314 0.00000 0.00000 0.00035 0.00035 2.72349 D30 2.95344 0.00000 0.00000 0.00012 0.00012 2.95356 D31 -0.01857 0.00000 0.00000 0.00010 0.00010 -0.01847 D32 1.14960 0.00001 0.00000 0.00017 0.00017 1.14978 D33 -1.82240 0.00000 0.00000 0.00016 0.00016 -1.82225 D34 1.10695 0.00001 0.00000 -0.00054 -0.00054 1.10641 D35 3.05388 -0.00001 0.00000 -0.00048 -0.00048 3.05340 D36 -1.12161 0.00000 0.00000 -0.00054 -0.00054 -1.12215 D37 -3.12711 0.00001 0.00000 -0.00050 -0.00050 -3.12761 D38 -1.18017 0.00000 0.00000 -0.00045 -0.00045 -1.18063 D39 0.92752 0.00000 0.00000 -0.00051 -0.00051 0.92701 D40 -1.00372 0.00000 0.00000 -0.00070 -0.00070 -1.00441 D41 0.94322 -0.00001 0.00000 -0.00064 -0.00064 0.94257 D42 3.05091 0.00000 0.00000 -0.00070 -0.00070 3.05021 D43 0.58788 0.00000 0.00000 0.00006 0.00006 0.58794 D44 -2.72342 0.00000 0.00000 0.00019 0.00019 -2.72323 D45 -2.95385 0.00000 0.00000 0.00016 0.00016 -2.95369 D46 0.01803 0.00001 0.00000 0.00029 0.00029 0.01833 D47 -1.15000 0.00000 0.00000 0.00010 0.00010 -1.14990 D48 1.82188 0.00000 0.00000 0.00023 0.00023 1.82211 D49 -1.10645 -0.00001 0.00000 -0.00062 -0.00062 -1.10707 D50 -3.05359 0.00001 0.00000 -0.00043 -0.00043 -3.05402 D51 1.12203 0.00000 0.00000 -0.00055 -0.00055 1.12148 D52 3.12772 -0.00002 0.00000 -0.00101 -0.00101 3.12671 D53 1.18058 0.00000 0.00000 -0.00081 -0.00081 1.17977 D54 -0.92698 -0.00001 0.00000 -0.00094 -0.00094 -0.92792 D55 1.00430 -0.00001 0.00000 -0.00072 -0.00072 1.00358 D56 -0.94284 0.00001 0.00000 -0.00053 -0.00053 -0.94337 D57 -3.05040 0.00000 0.00000 -0.00065 -0.00065 -3.05105 D58 0.00007 0.00000 0.00000 0.00010 0.00010 0.00017 D59 2.97279 0.00000 0.00000 0.00010 0.00010 2.97289 D60 -2.97253 0.00000 0.00000 -0.00002 -0.00002 -2.97255 D61 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D62 -0.00028 0.00000 0.00000 0.00077 0.00077 0.00049 D63 1.86265 0.00000 0.00000 0.00034 0.00034 1.86299 D64 -1.77245 0.00000 0.00000 0.00060 0.00060 -1.77185 D65 -1.86260 0.00000 0.00000 0.00040 0.00040 -1.86219 D66 0.00034 -0.00001 0.00000 -0.00003 -0.00003 0.00031 D67 2.64842 -0.00001 0.00000 0.00023 0.00023 2.64865 D68 1.77214 0.00000 0.00000 0.00055 0.00055 1.77269 D69 -2.64811 0.00000 0.00000 0.00012 0.00012 -2.64799 D70 -0.00003 0.00000 0.00000 0.00038 0.00038 0.00035 D71 -1.94931 0.00001 0.00000 -0.00007 -0.00007 -1.94938 D72 1.20231 0.00001 0.00000 -0.00003 -0.00003 1.20228 D73 0.00557 0.00000 0.00000 -0.00012 -0.00012 0.00545 D74 -3.12600 0.00000 0.00000 -0.00008 -0.00008 -3.12608 D75 2.68743 0.00000 0.00000 -0.00021 -0.00021 2.68722 D76 -0.44414 0.00000 0.00000 -0.00017 -0.00017 -0.44431 D77 1.94876 0.00000 0.00000 0.00013 0.00013 1.94888 D78 -1.20339 0.00000 0.00000 0.00039 0.00039 -1.20300 D79 -0.00614 0.00001 0.00000 0.00016 0.00016 -0.00598 D80 3.12489 0.00001 0.00000 0.00043 0.00043 3.12532 D81 -2.68771 0.00001 0.00000 -0.00004 -0.00004 -2.68775 D82 0.44333 0.00001 0.00000 0.00022 0.00022 0.44355 D83 0.00963 0.00000 0.00000 -0.00024 -0.00024 0.00939 D84 -3.12361 -0.00001 0.00000 -0.00045 -0.00045 -3.12406 D85 -0.00942 0.00000 0.00000 0.00022 0.00022 -0.00920 D86 3.12424 0.00000 0.00000 0.00019 0.00019 3.12443 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002211 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-5.327427D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493495 1.160393 1.508623 2 1 0 -3.732528 0.984530 0.422316 3 6 0 -2.616974 2.399818 1.631185 4 1 0 -2.433403 2.823868 0.604233 5 6 0 -4.787976 1.271548 2.239097 6 1 0 -5.379802 0.345621 2.326338 7 6 0 -3.225091 3.480111 2.458721 8 1 0 -2.565264 4.323062 2.721911 9 6 0 -4.607946 3.647499 2.475256 10 6 0 -5.412389 2.510711 2.362103 11 6 0 -3.889979 1.243165 4.206074 12 6 0 -3.078659 2.388889 4.319752 13 1 0 -5.053662 4.620420 2.732460 14 1 0 -6.498120 2.579237 2.529122 15 6 0 -3.784026 3.333257 5.229865 16 6 0 -5.097125 1.479498 5.045605 17 8 0 -5.000391 2.752925 5.640668 18 8 0 -3.537181 4.441617 5.677459 19 8 0 -6.094773 0.831296 5.318222 20 1 0 -1.611487 2.118433 2.043079 21 1 0 -2.929101 0.256074 1.860097 22 1 0 -1.990554 2.420629 4.222177 23 1 0 -3.544638 0.225968 4.004735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126111 0.000000 3 C 1.522985 2.169991 0.000000 4 H 2.169992 2.259200 1.126120 0.000000 5 C 1.490512 2.120623 2.521071 3.259830 0.000000 6 H 2.211485 2.597502 3.512290 4.217656 1.102366 7 C 2.521074 3.260730 1.490522 2.120506 2.714515 8 H 3.512286 4.218582 2.211611 2.597985 3.805955 9 C 2.891726 3.474525 2.496625 2.984583 2.394436 10 C 2.496786 2.985621 2.891520 3.473116 1.393035 11 C 2.727690 3.795854 3.096520 4.194460 2.162454 12 C 3.095761 4.194016 2.727942 3.796135 2.915363 13 H 3.987942 4.505758 3.475821 3.823965 3.395429 14 H 3.475961 3.824947 3.987703 4.504105 2.172270 15 C 4.318956 5.350859 3.896641 4.845630 3.768720 16 C 3.896626 4.845814 4.319306 5.350564 2.831132 17 O 4.677680 5.653838 4.677747 5.653329 3.716219 18 O 5.305425 6.293341 4.624723 5.438112 4.841091 19 O 4.624715 5.438159 5.305618 6.292667 3.373804 20 H 2.178403 2.900245 1.122425 1.800962 3.293284 21 H 1.122438 1.800932 2.178408 2.901116 2.151800 22 H 3.348193 4.419931 2.665721 3.667183 3.616430 23 H 2.665772 3.666666 3.349615 4.421237 2.399293 6 7 8 9 10 6 H 0.000000 7 C 3.805960 0.000000 8 H 4.888572 1.102364 0.000000 9 C 3.394162 1.393048 2.165589 0.000000 10 C 2.165630 2.394441 3.394142 1.397219 0.000000 11 C 2.560970 2.915347 3.666520 3.048283 2.706406 12 C 3.666593 2.162325 2.560800 2.706472 3.048529 13 H 4.306415 2.172306 2.506124 1.100632 2.171802 14 H 2.506151 3.395475 4.306443 2.171829 1.100637 15 C 4.461271 2.830762 2.958873 2.892311 3.398853 16 C 2.959729 3.768148 4.460463 3.397974 2.892054 17 O 4.113860 3.715546 4.112702 3.312719 3.313215 18 O 5.603789 3.373748 3.113510 3.468612 4.270408 19 O 3.114231 4.840253 5.602740 4.268971 3.467667 20 H 4.174123 2.151893 2.496175 3.391695 3.834386 21 H 2.496265 3.292472 4.173187 3.833889 3.391477 22 H 4.403052 2.399241 2.490048 3.377527 3.895760 23 H 2.489812 3.616866 4.403520 3.895743 3.377393 11 12 13 14 15 11 C 0.000000 12 C 1.408490 0.000000 13 H 3.864136 3.376369 0.000000 14 H 3.376338 3.864622 2.508831 0.000000 15 C 2.329776 1.489187 3.083147 3.902418 0.000000 16 C 1.489251 2.329820 3.901016 3.083002 2.279167 17 O 2.360180 2.360169 3.456595 3.457611 1.408932 18 O 3.538295 2.503459 3.317334 4.706128 1.220547 19 O 2.503523 3.538358 4.703992 3.316182 3.406929 20 H 3.261313 2.721944 4.310889 4.932318 4.043677 21 H 2.720523 3.259013 4.931764 4.310751 4.642767 22 H 2.234837 1.092932 4.054746 4.817649 2.250526 23 H 1.092927 2.234860 4.817370 4.054426 3.348656 16 17 18 19 20 16 C 0.000000 17 O 1.408927 0.000000 18 O 3.406878 2.234729 0.000000 19 O 1.220568 2.234793 4.439002 0.000000 20 H 4.644683 4.982961 4.723791 5.699398 0.000000 21 H 4.042840 4.981689 5.697437 4.723451 2.288661 22 H 3.348813 3.343899 2.931603 4.535627 2.232371 23 H 2.250548 3.343802 4.535390 2.931699 3.341645 21 22 23 21 H 0.000000 22 H 3.338501 0.000000 23 H 2.231426 2.697961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401705 -0.760814 -0.516451 2 1 0 -3.376539 -1.129297 -0.089784 3 6 0 -2.401715 0.762171 -0.515145 4 1 0 -3.376021 1.129900 -0.086600 5 6 0 -1.303863 -1.357270 0.296329 6 1 0 -1.154132 -2.444302 0.190724 7 6 0 -1.303024 1.357245 0.297517 8 1 0 -1.152548 2.444269 0.192916 9 6 0 -0.845835 0.697952 1.436329 10 6 0 -0.846370 -0.699267 1.435749 11 6 0 0.277301 -0.704107 -1.026359 12 6 0 0.277328 0.704383 -1.026079 13 1 0 -0.348464 1.253212 2.246082 14 1 0 -0.349573 -1.255619 2.245112 15 6 0 1.467067 1.139540 -0.243240 16 6 0 1.466832 -1.139627 -0.243285 17 8 0 2.154806 -0.000126 0.218564 18 8 0 1.949886 2.219369 0.057742 19 8 0 1.949145 -2.219633 0.057959 20 1 0 -2.353161 1.145914 -1.568815 21 1 0 -2.351862 -1.142746 -1.570733 22 1 0 -0.142364 1.349260 -1.802284 23 1 0 -0.142127 -1.348701 -1.802933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578323 0.8581094 0.6509704 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 468.6252400396 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000060 0.000002 -0.000097 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) = -0.515047642813E-01 A.U. after 11 cycles NFock= 10 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 0.000020108 0.000004612 -0.000001998 2 1 -0.000001626 0.000004659 0.000000294 3 6 0.000005614 -0.000009697 -0.000000278 4 1 0.000002878 -0.000004988 -0.000000784 5 6 -0.000002433 -0.000013344 0.000000789 6 1 0.000003766 -0.000004303 0.000002109 7 6 -0.000004517 0.000013054 -0.000008798 8 1 0.000016313 -0.000010672 -0.000000669 9 6 -0.000009766 0.000024213 0.000008404 10 6 -0.000023830 -0.000007549 0.000001384 11 6 -0.000015626 0.000000059 -0.000000019 12 6 0.000012802 -0.000022990 -0.000017149 13 1 -0.000003493 0.000000028 -0.000001516 14 1 0.000002140 0.000006136 0.000001250 15 6 0.000003085 0.000004014 0.000004812 16 6 -0.000001784 -0.000028104 -0.000014222 17 8 -0.000022758 -0.000003106 0.000015419 18 8 0.000021142 0.000059502 0.000010162 19 8 -0.000001688 -0.000010255 0.000001165 20 1 -0.000001041 0.000002937 0.000002613 21 1 0.000000556 -0.000001418 -0.000006483 22 1 -0.000001004 -0.000004104 0.000003304 23 1 0.000001159 0.000001315 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059502 RMS 0.000012191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062035 RMS 0.000008796 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 16 17 20 21 30 35 36 40 41 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 --- -0.07142 0.00059 0.00398 0.00719 0.00940 Eigenvalues --- 0.01263 0.01404 0.01675 0.01969 0.02275 Eigenvalues --- 0.02390 0.03236 0.03405 0.03530 0.03734 Eigenvalues --- 0.03866 0.03951 0.03983 0.04103 0.04388 Eigenvalues --- 0.04496 0.04919 0.05054 0.05380 0.06426 Eigenvalues --- 0.06855 0.07040 0.07524 0.08292 0.08929 Eigenvalues --- 0.09598 0.09906 0.10836 0.12182 0.13059 Eigenvalues --- 0.14383 0.14591 0.18230 0.18593 0.28623 Eigenvalues --- 0.34243 0.34846 0.37288 0.38986 0.39350 Eigenvalues --- 0.39566 0.40220 0.40470 0.40640 0.41668 Eigenvalues --- 0.41866 0.43329 0.44095 0.44918 0.46125 Eigenvalues --- 0.49151 0.60079 0.78152 0.88805 0.93190 Eigenvalues --- 0.95553 1.13462 1.24064 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D69 R12 1 -0.56761 -0.54035 -0.15714 0.13589 0.13423 D43 D29 D20 D44 D28 1 0.13413 -0.12569 -0.12328 0.12308 -0.11978 RFO step: Lambda0=4.770530221D-10 Lambda=-5.45922845D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038730 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R2 2.87803 -0.00001 0.00000 -0.00002 -0.00002 2.87801 R3 2.81666 0.00002 0.00000 0.00003 0.00003 2.81669 R4 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 R5 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R6 2.81668 0.00001 0.00000 0.00001 0.00001 2.81669 R7 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.63245 0.00002 0.00000 0.00004 0.00004 2.63249 R10 4.08644 0.00000 0.00000 -0.00011 -0.00011 4.08634 R11 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R12 2.63248 0.00002 0.00000 0.00002 0.00002 2.63250 R13 4.08620 0.00000 0.00000 -0.00001 -0.00001 4.08619 R14 2.64036 0.00002 0.00000 0.00003 0.00003 2.64039 R15 2.07989 0.00000 0.00000 0.00000 0.00000 2.07990 R16 2.07990 0.00000 0.00000 0.00000 0.00000 2.07990 R17 2.66166 0.00001 0.00000 -0.00001 -0.00001 2.66165 R18 2.81428 -0.00001 0.00000 -0.00002 -0.00002 2.81426 R19 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R20 2.81416 0.00003 0.00000 -0.00001 -0.00001 2.81415 R21 2.06534 0.00000 0.00000 0.00000 0.00000 2.06535 R22 2.66249 0.00004 0.00000 0.00007 0.00007 2.66256 R23 2.30650 0.00006 0.00000 0.00004 0.00004 2.30654 R24 2.66249 0.00003 0.00000 0.00006 0.00006 2.66254 R25 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 A1 1.90380 0.00000 0.00000 0.00000 0.00000 1.90380 A2 1.87555 0.00000 0.00000 -0.00007 -0.00007 1.87548 A3 1.85769 0.00000 0.00000 0.00002 0.00002 1.85771 A4 1.98199 0.00000 0.00000 -0.00001 -0.00001 1.98198 A5 1.91886 0.00000 0.00000 0.00002 0.00002 1.91887 A6 1.92124 0.00000 0.00000 0.00005 0.00005 1.92129 A7 1.90379 0.00000 0.00000 0.00000 0.00000 1.90380 A8 1.98199 0.00000 0.00000 0.00001 0.00001 1.98200 A9 1.91886 0.00000 0.00000 0.00000 0.00000 1.91886 A10 1.87538 0.00000 0.00000 0.00007 0.00007 1.87544 A11 1.85774 0.00000 0.00000 -0.00001 -0.00001 1.85773 A12 1.92137 0.00000 0.00000 -0.00006 -0.00006 1.92131 A13 2.02908 0.00000 0.00000 0.00000 0.00000 2.02907 A14 2.09313 0.00000 0.00000 -0.00012 -0.00012 2.09300 A15 1.65505 0.00000 0.00000 0.00015 0.00015 1.65520 A16 2.09385 0.00000 0.00000 0.00007 0.00007 2.09393 A17 1.71119 0.00000 0.00000 -0.00007 -0.00007 1.71112 A18 1.68856 0.00000 0.00000 0.00005 0.00005 1.68861 A19 2.02926 -0.00001 0.00000 -0.00016 -0.00016 2.02909 A20 2.09288 0.00001 0.00000 0.00009 0.00009 2.09297 A21 1.65535 0.00000 0.00000 -0.00010 -0.00010 1.65525 A22 2.09377 0.00001 0.00000 0.00011 0.00011 2.09388 A23 1.71113 0.00000 0.00000 0.00001 0.00001 1.71114 A24 1.68872 0.00000 0.00000 -0.00002 -0.00002 1.68870 A25 2.06327 -0.00001 0.00000 0.00000 0.00000 2.06327 A26 2.10713 0.00001 0.00000 0.00001 0.00001 2.10715 A27 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10013 A28 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A29 2.10709 0.00001 0.00000 0.00006 0.00006 2.10715 A30 2.10018 0.00000 0.00000 -0.00005 -0.00005 2.10014 A31 1.87752 0.00000 0.00000 0.00009 0.00009 1.87762 A32 1.74577 0.00000 0.00000 -0.00013 -0.00013 1.74564 A33 1.54666 0.00000 0.00000 0.00001 0.00001 1.54667 A34 1.86745 0.00001 0.00000 0.00002 0.00002 1.86747 A35 2.20178 -0.00001 0.00000 -0.00004 -0.00004 2.20173 A36 2.10327 0.00000 0.00000 0.00003 0.00003 2.10330 A37 1.87762 0.00000 0.00000 -0.00008 -0.00008 1.87754 A38 1.74557 -0.00001 0.00000 0.00017 0.00017 1.74575 A39 1.54672 0.00000 0.00000 0.00000 0.00000 1.54672 A40 1.86746 0.00001 0.00000 0.00003 0.00003 1.86749 A41 2.20172 -0.00001 0.00000 -0.00001 -0.00001 2.20171 A42 2.10332 0.00000 0.00000 -0.00006 -0.00006 2.10327 A43 1.90277 -0.00002 0.00000 -0.00003 -0.00003 1.90274 A44 2.35207 -0.00001 0.00000 -0.00003 -0.00003 2.35204 A45 2.02830 0.00003 0.00000 0.00007 0.00007 2.02837 A46 1.90273 0.00000 0.00000 -0.00002 -0.00002 1.90270 A47 2.35205 -0.00001 0.00000 -0.00001 -0.00001 2.35204 A48 2.02837 0.00001 0.00000 0.00003 0.00003 2.02840 A49 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 D1 0.00127 0.00000 0.00000 -0.00113 -0.00113 0.00015 D2 2.09221 0.00000 0.00000 -0.00103 -0.00103 2.09117 D3 -2.02967 0.00000 0.00000 -0.00111 -0.00111 -2.03078 D4 -2.08989 0.00000 0.00000 -0.00103 -0.00103 -2.09092 D5 0.00104 0.00000 0.00000 -0.00093 -0.00093 0.00011 D6 2.16235 0.00000 0.00000 -0.00101 -0.00101 2.16134 D7 2.03216 0.00000 0.00000 -0.00110 -0.00110 2.03106 D8 -2.16009 0.00000 0.00000 -0.00101 -0.00101 -2.16110 D9 0.00122 0.00000 0.00000 -0.00109 -0.00109 0.00013 D10 1.21059 0.00000 0.00000 0.00068 0.00068 1.21127 D11 -1.54570 0.00000 0.00000 0.00081 0.00081 -1.54489 D12 2.98095 0.00000 0.00000 0.00069 0.00069 2.98164 D13 -2.96546 0.00000 0.00000 0.00062 0.00062 -2.96483 D14 0.56144 0.00000 0.00000 0.00075 0.00075 0.56219 D15 -1.19509 0.00000 0.00000 0.00063 0.00063 -1.19446 D16 -0.80562 0.00000 0.00000 0.00068 0.00068 -0.80494 D17 2.72128 0.00000 0.00000 0.00080 0.00080 2.72208 D18 0.96475 0.00000 0.00000 0.00068 0.00068 0.96543 D19 2.96433 0.00000 0.00000 0.00051 0.00051 2.96484 D20 -0.56301 0.00000 0.00000 0.00065 0.00065 -0.56236 D21 1.19383 0.00000 0.00000 0.00059 0.00059 1.19442 D22 -1.21185 0.00000 0.00000 0.00057 0.00057 -1.21128 D23 1.54400 0.00000 0.00000 0.00071 0.00071 1.54471 D24 -2.98234 0.00000 0.00000 0.00064 0.00064 -2.98170 D25 0.80438 0.00000 0.00000 0.00056 0.00056 0.80494 D26 -2.72295 0.00000 0.00000 0.00070 0.00070 -2.72225 D27 -0.96611 0.00000 0.00000 0.00063 0.00063 -0.96548 D28 -0.58767 0.00000 0.00000 -0.00016 -0.00016 -0.58784 D29 2.72349 0.00000 0.00000 -0.00014 -0.00014 2.72335 D30 2.95356 0.00000 0.00000 -0.00001 -0.00001 2.95354 D31 -0.01847 0.00000 0.00000 0.00001 0.00001 -0.01846 D32 1.14978 0.00000 0.00000 0.00002 0.00002 1.14979 D33 -1.82225 0.00000 0.00000 0.00004 0.00004 -1.82221 D34 1.10641 -0.00001 0.00000 0.00024 0.00024 1.10665 D35 3.05340 0.00000 0.00000 0.00024 0.00024 3.05364 D36 -1.12215 0.00000 0.00000 0.00026 0.00026 -1.12189 D37 -3.12761 -0.00001 0.00000 0.00026 0.00026 -3.12735 D38 -1.18063 0.00000 0.00000 0.00026 0.00026 -1.18037 D39 0.92701 0.00000 0.00000 0.00028 0.00028 0.92729 D40 -1.00441 -0.00001 0.00000 0.00033 0.00033 -1.00408 D41 0.94257 0.00000 0.00000 0.00033 0.00033 0.94290 D42 3.05021 0.00000 0.00000 0.00035 0.00035 3.05056 D43 0.58794 0.00000 0.00000 -0.00007 -0.00007 0.58787 D44 -2.72323 0.00000 0.00000 -0.00015 -0.00015 -2.72338 D45 -2.95369 0.00000 0.00000 0.00001 0.00001 -2.95367 D46 0.01833 0.00000 0.00000 -0.00007 -0.00007 0.01826 D47 -1.14990 0.00000 0.00000 0.00004 0.00004 -1.14986 D48 1.82211 0.00000 0.00000 -0.00004 -0.00004 1.82207 D49 -1.10707 0.00000 0.00000 0.00027 0.00027 -1.10681 D50 -3.05402 -0.00001 0.00000 0.00020 0.00020 -3.05382 D51 1.12148 -0.00001 0.00000 0.00024 0.00024 1.12172 D52 3.12671 0.00001 0.00000 0.00045 0.00045 3.12717 D53 1.17977 0.00000 0.00000 0.00038 0.00038 1.18015 D54 -0.92792 0.00001 0.00000 0.00042 0.00042 -0.92749 D55 1.00358 0.00001 0.00000 0.00034 0.00034 1.00392 D56 -0.94337 0.00000 0.00000 0.00027 0.00027 -0.94310 D57 -3.05105 0.00000 0.00000 0.00031 0.00031 -3.05074 D58 0.00017 0.00000 0.00000 -0.00016 -0.00016 0.00001 D59 2.97289 0.00000 0.00000 -0.00017 -0.00017 2.97272 D60 -2.97255 0.00000 0.00000 -0.00009 -0.00009 -2.97263 D61 0.00017 0.00000 0.00000 -0.00010 -0.00010 0.00008 D62 0.00049 0.00000 0.00000 -0.00039 -0.00039 0.00010 D63 1.86299 0.00000 0.00000 -0.00022 -0.00022 1.86278 D64 -1.77185 0.00000 0.00000 -0.00032 -0.00032 -1.77217 D65 -1.86219 0.00000 0.00000 -0.00029 -0.00029 -1.86249 D66 0.00031 0.00000 0.00000 -0.00012 -0.00012 0.00019 D67 2.64865 0.00000 0.00000 -0.00022 -0.00022 2.64843 D68 1.77269 0.00000 0.00000 -0.00032 -0.00032 1.77237 D69 -2.64799 0.00000 0.00000 -0.00015 -0.00015 -2.64814 D70 0.00035 0.00000 0.00000 -0.00025 -0.00025 0.00010 D71 -1.94938 0.00000 0.00000 0.00001 0.00001 -1.94937 D72 1.20228 0.00000 0.00000 0.00001 0.00001 1.20229 D73 0.00545 0.00000 0.00000 0.00007 0.00007 0.00552 D74 -3.12608 0.00000 0.00000 0.00007 0.00007 -3.12601 D75 2.68722 0.00000 0.00000 0.00007 0.00007 2.68729 D76 -0.44431 0.00000 0.00000 0.00007 0.00007 -0.44424 D77 1.94888 0.00001 0.00000 0.00013 0.00013 1.94901 D78 -1.20300 0.00001 0.00000 0.00016 0.00016 -1.20284 D79 -0.00598 0.00000 0.00000 0.00014 0.00014 -0.00584 D80 3.12532 0.00000 0.00000 0.00017 0.00017 3.12549 D81 -2.68775 0.00000 0.00000 0.00022 0.00022 -2.68753 D82 0.44355 0.00000 0.00000 0.00025 0.00025 0.44380 D83 0.00939 0.00000 0.00000 -0.00010 -0.00010 0.00930 D84 -3.12406 0.00000 0.00000 -0.00012 -0.00012 -3.12418 D85 -0.00920 0.00000 0.00000 0.00002 0.00002 -0.00918 D86 3.12443 0.00000 0.00000 0.00002 0.00002 3.12445 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001741 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-2.705903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1261 -DE/DX = 0.0 ! ! R2 R(1,3) 1.523 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4905 -DE/DX = 0.0 ! ! R4 R(1,21) 1.1224 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1261 -DE/DX = 0.0 ! ! R6 R(3,7) 1.4905 -DE/DX = 0.0 ! ! R7 R(3,20) 1.1224 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1024 -DE/DX = 0.0 ! ! R9 R(5,10) 1.393 -DE/DX = 0.0 ! ! R10 R(5,11) 2.1625 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1024 -DE/DX = 0.0 ! ! R12 R(7,9) 1.393 -DE/DX = 0.0 ! ! R13 R(7,12) 2.1623 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3972 -DE/DX = 0.0 ! ! R15 R(9,13) 1.1006 -DE/DX = 0.0 ! ! R16 R(10,14) 1.1006 -DE/DX = 0.0 ! ! R17 R(11,12) 1.4085 -DE/DX = 0.0 ! ! R18 R(11,16) 1.4893 -DE/DX = 0.0 ! ! R19 R(11,23) 1.0929 -DE/DX = 0.0 ! ! R20 R(12,15) 1.4892 -DE/DX = 0.0 ! ! R21 R(12,22) 1.0929 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4089 -DE/DX = 0.0 ! ! R23 R(15,18) 1.2205 -DE/DX = 0.0001 ! ! R24 R(16,17) 1.4089 -DE/DX = 0.0 ! ! R25 R(16,19) 1.2206 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0799 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.4611 -DE/DX = 0.0 ! ! A3 A(2,1,21) 106.438 -DE/DX = 0.0 ! ! A4 A(3,1,5) 113.5598 -DE/DX = 0.0 ! ! A5 A(3,1,21) 109.9424 -DE/DX = 0.0 ! ! A6 A(5,1,21) 110.0792 -DE/DX = 0.0 ! ! A7 A(1,3,4) 109.0794 -DE/DX = 0.0 ! ! A8 A(1,3,7) 113.5595 -DE/DX = 0.0 ! ! A9 A(1,3,20) 109.9428 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.4512 -DE/DX = 0.0 ! ! A11 A(4,3,20) 106.4408 -DE/DX = 0.0 ! ! A12 A(7,3,20) 110.0866 -DE/DX = 0.0 ! ! A13 A(1,5,6) 116.2575 -DE/DX = 0.0 ! ! A14 A(1,5,10) 119.9272 -DE/DX = 0.0 ! ! A15 A(1,5,11) 94.8272 -DE/DX = 0.0 ! ! A16 A(6,5,10) 119.969 -DE/DX = 0.0 ! ! A17 A(6,5,11) 98.044 -DE/DX = 0.0 ! ! A18 A(10,5,11) 96.7476 -DE/DX = 0.0 ! ! A19 A(3,7,8) 116.2678 -DE/DX = 0.0 ! ! A20 A(3,7,9) 119.9129 -DE/DX = 0.0 ! ! A21 A(3,7,12) 94.8444 -DE/DX = 0.0 ! ! A22 A(8,7,9) 119.9642 -DE/DX = 0.0 ! ! A23 A(8,7,12) 98.0408 -DE/DX = 0.0 ! ! A24 A(9,7,12) 96.7563 -DE/DX = 0.0 ! ! A25 A(7,9,10) 118.2168 -DE/DX = 0.0 ! ! A26 A(7,9,13) 120.7299 -DE/DX = 0.0 ! ! A27 A(10,9,13) 120.3294 -DE/DX = 0.0 ! ! A28 A(5,10,9) 118.2173 -DE/DX = 0.0 ! ! A29 A(5,10,14) 120.7272 -DE/DX = 0.0 ! ! A30 A(9,10,14) 120.3316 -DE/DX = 0.0 ! ! A31 A(5,11,12) 107.5741 -DE/DX = 0.0 ! ! A32 A(5,11,16) 100.0252 -DE/DX = 0.0 ! ! A33 A(5,11,23) 88.617 -DE/DX = 0.0 ! ! A34 A(12,11,16) 106.997 -DE/DX = 0.0 ! ! A35 A(12,11,23) 126.1524 -DE/DX = 0.0 ! ! A36 A(16,11,23) 120.5087 -DE/DX = 0.0 ! ! A37 A(7,12,11) 107.5798 -DE/DX = 0.0 ! ! A38 A(7,12,15) 100.0141 -DE/DX = 0.0 ! ! A39 A(7,12,22) 88.6205 -DE/DX = 0.0 ! ! A40 A(11,12,15) 106.9976 -DE/DX = 0.0 ! ! A41 A(11,12,22) 126.1495 -DE/DX = 0.0 ! ! A42 A(15,12,22) 120.5116 -DE/DX = 0.0 ! ! A43 A(12,15,17) 109.0208 -DE/DX = 0.0 ! ! A44 A(12,15,18) 134.7638 -DE/DX = 0.0 ! ! A45 A(17,15,18) 116.2131 -DE/DX = 0.0 ! ! A46 A(11,16,17) 109.0182 -DE/DX = 0.0 ! ! A47 A(11,16,19) 134.7623 -DE/DX = 0.0 ! ! A48 A(17,16,19) 116.2173 -DE/DX = 0.0 ! ! A49 A(15,17,16) 107.9635 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.073 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 119.8747 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) -116.2914 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -119.7419 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) 0.0599 -DE/DX = 0.0 ! ! D6 D(5,1,3,20) 123.8938 -DE/DX = 0.0 ! ! D7 D(21,1,3,4) 116.434 -DE/DX = 0.0 ! ! D8 D(21,1,3,7) -123.7642 -DE/DX = 0.0 ! ! D9 D(21,1,3,20) 0.0697 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 69.3614 -DE/DX = 0.0 ! ! D11 D(2,1,5,10) -88.5621 -DE/DX = 0.0 ! ! D12 D(2,1,5,11) 170.796 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -169.9081 -DE/DX = 0.0 ! ! D14 D(3,1,5,10) 32.1684 -DE/DX = 0.0 ! ! D15 D(3,1,5,11) -68.4735 -DE/DX = 0.0 ! ! D16 D(21,1,5,6) -46.1584 -DE/DX = 0.0 ! ! D17 D(21,1,5,10) 155.918 -DE/DX = 0.0 ! ! D18 D(21,1,5,11) 55.2761 -DE/DX = 0.0 ! ! D19 D(1,3,7,8) 169.8434 -DE/DX = 0.0 ! ! D20 D(1,3,7,9) -32.2581 -DE/DX = 0.0 ! ! D21 D(1,3,7,12) 68.4016 -DE/DX = 0.0 ! ! D22 D(4,3,7,8) -69.4338 -DE/DX = 0.0 ! ! D23 D(4,3,7,9) 88.4647 -DE/DX = 0.0 ! ! D24 D(4,3,7,12) -170.8756 -DE/DX = 0.0 ! ! D25 D(20,3,7,8) 46.0877 -DE/DX = 0.0 ! ! D26 D(20,3,7,9) -156.0138 -DE/DX = 0.0 ! ! D27 D(20,3,7,12) -55.3541 -DE/DX = 0.0 ! ! D28 D(1,5,10,9) -33.6711 -DE/DX = 0.0 ! ! D29 D(1,5,10,14) 156.0444 -DE/DX = 0.0 ! ! D30 D(6,5,10,9) 169.2264 -DE/DX = 0.0 ! ! D31 D(6,5,10,14) -1.058 -DE/DX = 0.0 ! ! D32 D(11,5,10,9) 65.8774 -DE/DX = 0.0 ! ! D33 D(11,5,10,14) -104.407 -DE/DX = 0.0 ! ! D34 D(1,5,11,12) 63.3927 -DE/DX = 0.0 ! ! D35 D(1,5,11,16) 174.9468 -DE/DX = 0.0 ! ! D36 D(1,5,11,23) -64.2945 -DE/DX = 0.0 ! ! D37 D(6,5,11,12) -179.199 -DE/DX = 0.0 ! ! D38 D(6,5,11,16) -67.645 -DE/DX = 0.0 ! ! D39 D(6,5,11,23) 53.1137 -DE/DX = 0.0 ! ! D40 D(10,5,11,12) -57.5486 -DE/DX = 0.0 ! ! D41 D(10,5,11,16) 54.0055 -DE/DX = 0.0 ! ! D42 D(10,5,11,23) 174.7642 -DE/DX = 0.0 ! ! D43 D(3,7,9,10) 33.6865 -DE/DX = 0.0 ! ! D44 D(3,7,9,13) -156.0297 -DE/DX = 0.0 ! ! D45 D(8,7,9,10) -169.2338 -DE/DX = 0.0 ! ! D46 D(8,7,9,13) 1.05 -DE/DX = 0.0 ! ! D47 D(12,7,9,10) -65.8844 -DE/DX = 0.0 ! ! D48 D(12,7,9,13) 104.3993 -DE/DX = 0.0 ! ! D49 D(3,7,12,11) -63.4307 -DE/DX = 0.0 ! ! D50 D(3,7,12,15) -174.9825 -DE/DX = 0.0 ! ! D51 D(3,7,12,22) 64.2561 -DE/DX = 0.0 ! ! D52 D(8,7,12,11) 179.1476 -DE/DX = 0.0 ! ! D53 D(8,7,12,15) 67.5957 -DE/DX = 0.0 ! ! D54 D(8,7,12,22) -53.1657 -DE/DX = 0.0 ! ! D55 D(9,7,12,11) 57.5007 -DE/DX = 0.0 ! ! D56 D(9,7,12,15) -54.0511 -DE/DX = 0.0 ! ! D57 D(9,7,12,22) -174.8125 -DE/DX = 0.0 ! ! D58 D(7,9,10,5) 0.0097 -DE/DX = 0.0 ! ! D59 D(7,9,10,14) 170.334 -DE/DX = 0.0 ! ! D60 D(13,9,10,5) -170.3144 -DE/DX = 0.0 ! ! D61 D(13,9,10,14) 0.0099 -DE/DX = 0.0 ! ! D62 D(5,11,12,7) 0.0279 -DE/DX = 0.0 ! ! D63 D(5,11,12,15) 106.7417 -DE/DX = 0.0 ! ! D64 D(5,11,12,22) -101.5197 -DE/DX = 0.0 ! ! D65 D(16,11,12,7) -106.6959 -DE/DX = 0.0 ! ! D66 D(16,11,12,15) 0.0179 -DE/DX = 0.0 ! ! D67 D(16,11,12,22) 151.7565 -DE/DX = 0.0 ! ! D68 D(23,11,12,7) 101.5676 -DE/DX = 0.0 ! ! D69 D(23,11,12,15) -151.7186 -DE/DX = 0.0 ! ! D70 D(23,11,12,22) 0.02 -DE/DX = 0.0 ! ! D71 D(5,11,16,17) -111.6912 -DE/DX = 0.0 ! ! D72 D(5,11,16,19) 68.8854 -DE/DX = 0.0 ! ! D73 D(12,11,16,17) 0.3123 -DE/DX = 0.0 ! ! D74 D(12,11,16,19) -179.1111 -DE/DX = 0.0 ! ! D75 D(23,11,16,17) 153.9663 -DE/DX = 0.0 ! ! D76 D(23,11,16,19) -25.4572 -DE/DX = 0.0 ! ! D77 D(7,12,15,17) 111.6628 -DE/DX = 0.0 ! ! D78 D(7,12,15,18) -68.9269 -DE/DX = 0.0 ! ! D79 D(11,12,15,17) -0.3426 -DE/DX = 0.0 ! ! D80 D(11,12,15,18) 179.0677 -DE/DX = 0.0 ! ! D81 D(22,12,15,17) -153.9966 -DE/DX = 0.0 ! ! D82 D(22,12,15,18) 25.4138 -DE/DX = 0.0 ! ! D83 D(12,15,17,16) 0.5382 -DE/DX = 0.0 ! ! D84 D(18,15,17,16) -178.9952 -DE/DX = 0.0 ! ! D85 D(11,16,17,15) -0.527 -DE/DX = 0.0 ! ! D86 D(19,16,17,15) 179.0167 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.493495 1.160393 1.508623 2 1 0 -3.732528 0.984530 0.422316 3 6 0 -2.616974 2.399818 1.631185 4 1 0 -2.433403 2.823868 0.604233 5 6 0 -4.787976 1.271548 2.239097 6 1 0 -5.379802 0.345621 2.326338 7 6 0 -3.225091 3.480111 2.458721 8 1 0 -2.565264 4.323062 2.721911 9 6 0 -4.607946 3.647499 2.475256 10 6 0 -5.412389 2.510711 2.362103 11 6 0 -3.889979 1.243165 4.206074 12 6 0 -3.078659 2.388889 4.319752 13 1 0 -5.053662 4.620420 2.732460 14 1 0 -6.498120 2.579237 2.529122 15 6 0 -3.784026 3.333257 5.229865 16 6 0 -5.097125 1.479498 5.045605 17 8 0 -5.000391 2.752925 5.640668 18 8 0 -3.537181 4.441617 5.677459 19 8 0 -6.094773 0.831296 5.318222 20 1 0 -1.611487 2.118433 2.043079 21 1 0 -2.929101 0.256074 1.860097 22 1 0 -1.990554 2.420629 4.222177 23 1 0 -3.544638 0.225968 4.004735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126111 0.000000 3 C 1.522985 2.169991 0.000000 4 H 2.169992 2.259200 1.126120 0.000000 5 C 1.490512 2.120623 2.521071 3.259830 0.000000 6 H 2.211485 2.597502 3.512290 4.217656 1.102366 7 C 2.521074 3.260730 1.490522 2.120506 2.714515 8 H 3.512286 4.218582 2.211611 2.597985 3.805955 9 C 2.891726 3.474525 2.496625 2.984583 2.394436 10 C 2.496786 2.985621 2.891520 3.473116 1.393035 11 C 2.727690 3.795854 3.096520 4.194460 2.162454 12 C 3.095761 4.194016 2.727942 3.796135 2.915363 13 H 3.987942 4.505758 3.475821 3.823965 3.395429 14 H 3.475961 3.824947 3.987703 4.504105 2.172270 15 C 4.318956 5.350859 3.896641 4.845630 3.768720 16 C 3.896626 4.845814 4.319306 5.350564 2.831132 17 O 4.677680 5.653838 4.677747 5.653329 3.716219 18 O 5.305425 6.293341 4.624723 5.438112 4.841091 19 O 4.624715 5.438159 5.305618 6.292667 3.373804 20 H 2.178403 2.900245 1.122425 1.800962 3.293284 21 H 1.122438 1.800932 2.178408 2.901116 2.151800 22 H 3.348193 4.419931 2.665721 3.667183 3.616430 23 H 2.665772 3.666666 3.349615 4.421237 2.399293 6 7 8 9 10 6 H 0.000000 7 C 3.805960 0.000000 8 H 4.888572 1.102364 0.000000 9 C 3.394162 1.393048 2.165589 0.000000 10 C 2.165630 2.394441 3.394142 1.397219 0.000000 11 C 2.560970 2.915347 3.666520 3.048283 2.706406 12 C 3.666593 2.162325 2.560800 2.706472 3.048529 13 H 4.306415 2.172306 2.506124 1.100632 2.171802 14 H 2.506151 3.395475 4.306443 2.171829 1.100637 15 C 4.461271 2.830762 2.958873 2.892311 3.398853 16 C 2.959729 3.768148 4.460463 3.397974 2.892054 17 O 4.113860 3.715546 4.112702 3.312719 3.313215 18 O 5.603789 3.373748 3.113510 3.468612 4.270408 19 O 3.114231 4.840253 5.602740 4.268971 3.467667 20 H 4.174123 2.151893 2.496175 3.391695 3.834386 21 H 2.496265 3.292472 4.173187 3.833889 3.391477 22 H 4.403052 2.399241 2.490048 3.377527 3.895760 23 H 2.489812 3.616866 4.403520 3.895743 3.377393 11 12 13 14 15 11 C 0.000000 12 C 1.408490 0.000000 13 H 3.864136 3.376369 0.000000 14 H 3.376338 3.864622 2.508831 0.000000 15 C 2.329776 1.489187 3.083147 3.902418 0.000000 16 C 1.489251 2.329820 3.901016 3.083002 2.279167 17 O 2.360180 2.360169 3.456595 3.457611 1.408932 18 O 3.538295 2.503459 3.317334 4.706128 1.220547 19 O 2.503523 3.538358 4.703992 3.316182 3.406929 20 H 3.261313 2.721944 4.310889 4.932318 4.043677 21 H 2.720523 3.259013 4.931764 4.310751 4.642767 22 H 2.234837 1.092932 4.054746 4.817649 2.250526 23 H 1.092927 2.234860 4.817370 4.054426 3.348656 16 17 18 19 20 16 C 0.000000 17 O 1.408927 0.000000 18 O 3.406878 2.234729 0.000000 19 O 1.220568 2.234793 4.439002 0.000000 20 H 4.644683 4.982961 4.723791 5.699398 0.000000 21 H 4.042840 4.981689 5.697437 4.723451 2.288661 22 H 3.348813 3.343899 2.931603 4.535627 2.232371 23 H 2.250548 3.343802 4.535390 2.931699 3.341645 21 22 23 21 H 0.000000 22 H 3.338501 0.000000 23 H 2.231426 2.697961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401705 -0.760814 -0.516451 2 1 0 -3.376539 -1.129297 -0.089784 3 6 0 -2.401715 0.762171 -0.515145 4 1 0 -3.376021 1.129900 -0.086600 5 6 0 -1.303863 -1.357270 0.296329 6 1 0 -1.154132 -2.444302 0.190724 7 6 0 -1.303024 1.357245 0.297517 8 1 0 -1.152548 2.444269 0.192916 9 6 0 -0.845835 0.697952 1.436329 10 6 0 -0.846370 -0.699267 1.435749 11 6 0 0.277301 -0.704107 -1.026359 12 6 0 0.277328 0.704383 -1.026079 13 1 0 -0.348464 1.253212 2.246082 14 1 0 -0.349573 -1.255619 2.245112 15 6 0 1.467067 1.139540 -0.243240 16 6 0 1.466832 -1.139627 -0.243285 17 8 0 2.154806 -0.000126 0.218564 18 8 0 1.949886 2.219369 0.057742 19 8 0 1.949145 -2.219633 0.057959 20 1 0 -2.353161 1.145914 -1.568815 21 1 0 -2.351862 -1.142746 -1.570733 22 1 0 -0.142364 1.349260 -1.802284 23 1 0 -0.142127 -1.348701 -1.802933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578323 0.8581094 0.6509704 ********************************************************************** 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 -- -1.55279 -1.45887 -1.44116 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83220 -0.81049 -0.68081 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 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 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140033 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.900616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140033 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083414 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861283 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861270 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150371 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150342 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206900 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206873 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678888 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258650 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265263 19 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265271 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909889 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909908 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826727 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826726 Mulliken charges: 1 1 C -0.140033 2 H 0.099384 3 C -0.140033 4 H 0.099377 5 C -0.083414 6 H 0.138717 7 C -0.083448 8 H 0.138730 9 C -0.150371 10 C -0.150342 11 C -0.206900 12 C -0.206873 13 H 0.152710 14 H 0.152714 15 C 0.321112 16 C 0.321103 17 O -0.258650 18 O -0.265263 19 O -0.265271 20 H 0.090111 21 H 0.090092 22 H 0.173273 23 H 0.173274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 3 C 0.049455 5 C 0.055303 7 C 0.055282 9 C 0.002340 10 C 0.002372 11 C -0.033626 12 C -0.033600 15 C 0.321112 16 C 0.321103 17 O -0.258650 18 O -0.265263 19 O -0.265271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0005 Z= -1.9278 Tot= 6.1663 N-N= 4.686252400396D+02 E-N=-8.394534299513D+02 KE=-4.711723881427D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RAM1|ZDO|C10H10O3|AM6913|11-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-3.4934953547,1.1603932233,1.5 086231457|H,-3.7325276908,0.9845299422,0.4223164413|C,-2.6169738084,2. 3998175242,1.6311851875|H,-2.4334027895,2.8238677723,0.6042332475|C,-4 .7879760579,1.2715482809,2.2390965346|H,-5.3798024556,0.3456211199,2.3 263380251|C,-3.2250905844,3.4801108607,2.4587205109|H,-2.5652640489,4. 3230615628,2.7219107368|C,-4.6079463057,3.6474994412,2.475255801|C,-5. 4123892553,2.5107105549,2.3621033474|C,-3.8899787279,1.2431652117,4.20 60740095|C,-3.0786588741,2.3888885191,4.3197521824|H,-5.0536621129,4.6 204202709,2.7324600879|H,-6.4981199765,2.5792368297,2.5291217587|C,-3. 7840261646,3.333256712,5.2298646274|C,-5.097125214,1.4794975052,5.0456 051472|O,-5.0003914034,2.7529253052,5.6406676035|O,-3.5371814865,4.441 6167294,5.6774593705|O,-6.0947729219,0.8312960821,5.3182219461|H,-1.61 14866266,2.1184326797,2.0430793709|H,-2.9291010254,0.2560741384,1.8600 969178|H,-1.9905539397,2.420629095,4.2221765046|H,-3.5446375454,0.2259 678396,4.0047348958||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515048| RMSD=3.783e-009|RMSF=1.219e-005|Dipole=1.277191,-0.7123357,-1.9356898| PG=C01 [X(C10H10O3)]||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 3 minutes 1.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 15:11:52 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.4934953547,1.1603932233,1.5086231457 H,0,-3.7325276908,0.9845299422,0.4223164413 C,0,-2.6169738084,2.3998175242,1.6311851875 H,0,-2.4334027895,2.8238677723,0.6042332475 C,0,-4.7879760579,1.2715482809,2.2390965346 H,0,-5.3798024556,0.3456211199,2.3263380251 C,0,-3.2250905844,3.4801108607,2.4587205109 H,0,-2.5652640489,4.3230615628,2.7219107368 C,0,-4.6079463057,3.6474994412,2.475255801 C,0,-5.4123892553,2.5107105549,2.3621033474 C,0,-3.8899787279,1.2431652117,4.2060740095 C,0,-3.0786588741,2.3888885191,4.3197521824 H,0,-5.0536621129,4.6204202709,2.7324600879 H,0,-6.4981199765,2.5792368297,2.5291217587 C,0,-3.7840261646,3.333256712,5.2298646274 C,0,-5.097125214,1.4794975052,5.0456051472 O,0,-5.0003914034,2.7529253052,5.6406676035 O,0,-3.5371814865,4.4416167294,5.6774593705 O,0,-6.0947729219,0.8312960821,5.3182219461 H,0,-1.6114866266,2.1184326797,2.0430793709 H,0,-2.9291010254,0.2560741384,1.8600969178 H,0,-1.9905539397,2.420629095,4.2221765046 H,0,-3.5446375454,0.2259678396,4.0047348958 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1261 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.523 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4905 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.1224 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1261 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.4905 calculate D2E/DX2 analytically ! ! R7 R(3,20) 1.1224 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.393 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.1625 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.393 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.1623 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3972 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.1006 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.1006 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.4085 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.4893 calculate D2E/DX2 analytically ! ! R19 R(11,23) 1.0929 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.4892 calculate D2E/DX2 analytically ! ! R21 R(12,22) 1.0929 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4089 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4089 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.2206 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.0799 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.4611 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 106.438 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 113.5598 calculate D2E/DX2 analytically ! ! A5 A(3,1,21) 109.9424 calculate D2E/DX2 analytically ! ! A6 A(5,1,21) 110.0792 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 109.0794 calculate D2E/DX2 analytically ! ! A8 A(1,3,7) 113.5595 calculate D2E/DX2 analytically ! ! A9 A(1,3,20) 109.9428 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 107.4512 calculate D2E/DX2 analytically ! ! A11 A(4,3,20) 106.4408 calculate D2E/DX2 analytically ! ! A12 A(7,3,20) 110.0866 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 116.2575 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 119.9272 calculate D2E/DX2 analytically ! ! A15 A(1,5,11) 94.8272 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 119.969 calculate D2E/DX2 analytically ! ! A17 A(6,5,11) 98.044 calculate D2E/DX2 analytically ! ! A18 A(10,5,11) 96.7476 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 116.2678 calculate D2E/DX2 analytically ! ! A20 A(3,7,9) 119.9129 calculate D2E/DX2 analytically ! ! A21 A(3,7,12) 94.8444 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 119.9642 calculate D2E/DX2 analytically ! ! A23 A(8,7,12) 98.0408 calculate D2E/DX2 analytically ! ! A24 A(9,7,12) 96.7563 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 118.2168 calculate D2E/DX2 analytically ! ! A26 A(7,9,13) 120.7299 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 120.3294 calculate D2E/DX2 analytically ! ! A28 A(5,10,9) 118.2173 calculate D2E/DX2 analytically ! ! A29 A(5,10,14) 120.7272 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 120.3316 calculate D2E/DX2 analytically ! ! A31 A(5,11,12) 107.5741 calculate D2E/DX2 analytically ! ! A32 A(5,11,16) 100.0252 calculate D2E/DX2 analytically ! ! A33 A(5,11,23) 88.617 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 106.997 calculate D2E/DX2 analytically ! ! A35 A(12,11,23) 126.1524 calculate D2E/DX2 analytically ! ! A36 A(16,11,23) 120.5087 calculate D2E/DX2 analytically ! ! A37 A(7,12,11) 107.5798 calculate D2E/DX2 analytically ! ! A38 A(7,12,15) 100.0141 calculate D2E/DX2 analytically ! ! A39 A(7,12,22) 88.6205 calculate D2E/DX2 analytically ! ! A40 A(11,12,15) 106.9976 calculate D2E/DX2 analytically ! ! A41 A(11,12,22) 126.1495 calculate D2E/DX2 analytically ! ! A42 A(15,12,22) 120.5116 calculate D2E/DX2 analytically ! ! A43 A(12,15,17) 109.0208 calculate D2E/DX2 analytically ! ! A44 A(12,15,18) 134.7638 calculate D2E/DX2 analytically ! ! A45 A(17,15,18) 116.2131 calculate D2E/DX2 analytically ! ! A46 A(11,16,17) 109.0182 calculate D2E/DX2 analytically ! ! A47 A(11,16,19) 134.7623 calculate D2E/DX2 analytically ! ! A48 A(17,16,19) 116.2173 calculate D2E/DX2 analytically ! ! A49 A(15,17,16) 107.9635 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.073 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 119.8747 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) -116.2914 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -119.7419 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) 0.0599 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,20) 123.8938 calculate D2E/DX2 analytically ! ! D7 D(21,1,3,4) 116.434 calculate D2E/DX2 analytically ! ! D8 D(21,1,3,7) -123.7642 calculate D2E/DX2 analytically ! ! D9 D(21,1,3,20) 0.0697 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) 69.3614 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,10) -88.5621 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,11) 170.796 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,6) -169.9081 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,10) 32.1684 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,11) -68.4735 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,6) -46.1584 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,10) 155.918 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,11) 55.2761 calculate D2E/DX2 analytically ! ! D19 D(1,3,7,8) 169.8434 calculate D2E/DX2 analytically ! ! D20 D(1,3,7,9) -32.2581 calculate D2E/DX2 analytically ! ! D21 D(1,3,7,12) 68.4016 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,8) -69.4338 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,9) 88.4647 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,12) -170.8756 calculate D2E/DX2 analytically ! ! D25 D(20,3,7,8) 46.0877 calculate D2E/DX2 analytically ! ! D26 D(20,3,7,9) -156.0138 calculate D2E/DX2 analytically ! ! D27 D(20,3,7,12) -55.3541 calculate D2E/DX2 analytically ! ! D28 D(1,5,10,9) -33.6711 calculate D2E/DX2 analytically ! ! D29 D(1,5,10,14) 156.0444 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,9) 169.2264 calculate D2E/DX2 analytically ! ! D31 D(6,5,10,14) -1.058 calculate D2E/DX2 analytically ! ! D32 D(11,5,10,9) 65.8774 calculate D2E/DX2 analytically ! ! D33 D(11,5,10,14) -104.407 calculate D2E/DX2 analytically ! ! D34 D(1,5,11,12) 63.3927 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,16) 174.9468 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,23) -64.2945 calculate D2E/DX2 analytically ! ! D37 D(6,5,11,12) -179.199 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,16) -67.645 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,23) 53.1137 calculate D2E/DX2 analytically ! ! D40 D(10,5,11,12) -57.5486 calculate D2E/DX2 analytically ! ! D41 D(10,5,11,16) 54.0055 calculate D2E/DX2 analytically ! ! D42 D(10,5,11,23) 174.7642 calculate D2E/DX2 analytically ! ! D43 D(3,7,9,10) 33.6865 calculate D2E/DX2 analytically ! ! D44 D(3,7,9,13) -156.0297 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,10) -169.2338 calculate D2E/DX2 analytically ! ! D46 D(8,7,9,13) 1.05 calculate D2E/DX2 analytically ! ! D47 D(12,7,9,10) -65.8844 calculate D2E/DX2 analytically ! ! D48 D(12,7,9,13) 104.3993 calculate D2E/DX2 analytically ! ! D49 D(3,7,12,11) -63.4307 calculate D2E/DX2 analytically ! ! D50 D(3,7,12,15) -174.9825 calculate D2E/DX2 analytically ! ! D51 D(3,7,12,22) 64.2561 calculate D2E/DX2 analytically ! ! D52 D(8,7,12,11) 179.1476 calculate D2E/DX2 analytically ! ! D53 D(8,7,12,15) 67.5957 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,22) -53.1657 calculate D2E/DX2 analytically ! ! D55 D(9,7,12,11) 57.5007 calculate D2E/DX2 analytically ! ! D56 D(9,7,12,15) -54.0511 calculate D2E/DX2 analytically ! ! D57 D(9,7,12,22) -174.8125 calculate D2E/DX2 analytically ! ! D58 D(7,9,10,5) 0.0097 calculate D2E/DX2 analytically ! ! D59 D(7,9,10,14) 170.334 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,5) -170.3144 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,14) 0.0099 calculate D2E/DX2 analytically ! ! D62 D(5,11,12,7) 0.0279 calculate D2E/DX2 analytically ! ! D63 D(5,11,12,15) 106.7417 calculate D2E/DX2 analytically ! ! D64 D(5,11,12,22) -101.5197 calculate D2E/DX2 analytically ! ! D65 D(16,11,12,7) -106.6959 calculate D2E/DX2 analytically ! ! D66 D(16,11,12,15) 0.0179 calculate D2E/DX2 analytically ! ! D67 D(16,11,12,22) 151.7565 calculate D2E/DX2 analytically ! ! D68 D(23,11,12,7) 101.5676 calculate D2E/DX2 analytically ! ! D69 D(23,11,12,15) -151.7186 calculate D2E/DX2 analytically ! ! D70 D(23,11,12,22) 0.02 calculate D2E/DX2 analytically ! ! D71 D(5,11,16,17) -111.6912 calculate D2E/DX2 analytically ! ! D72 D(5,11,16,19) 68.8854 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,17) 0.3123 calculate D2E/DX2 analytically ! ! D74 D(12,11,16,19) -179.1111 calculate D2E/DX2 analytically ! ! D75 D(23,11,16,17) 153.9663 calculate D2E/DX2 analytically ! ! D76 D(23,11,16,19) -25.4572 calculate D2E/DX2 analytically ! ! D77 D(7,12,15,17) 111.6628 calculate D2E/DX2 analytically ! ! D78 D(7,12,15,18) -68.9269 calculate D2E/DX2 analytically ! ! D79 D(11,12,15,17) -0.3426 calculate D2E/DX2 analytically ! ! D80 D(11,12,15,18) 179.0677 calculate D2E/DX2 analytically ! ! D81 D(22,12,15,17) -153.9966 calculate D2E/DX2 analytically ! ! D82 D(22,12,15,18) 25.4138 calculate D2E/DX2 analytically ! ! D83 D(12,15,17,16) 0.5382 calculate D2E/DX2 analytically ! ! D84 D(18,15,17,16) -178.9952 calculate D2E/DX2 analytically ! ! D85 D(11,16,17,15) -0.527 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,15) 179.0167 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 -3.493495 1.160393 1.508623 2 1 0 -3.732528 0.984530 0.422316 3 6 0 -2.616974 2.399818 1.631185 4 1 0 -2.433403 2.823868 0.604233 5 6 0 -4.787976 1.271548 2.239097 6 1 0 -5.379802 0.345621 2.326338 7 6 0 -3.225091 3.480111 2.458721 8 1 0 -2.565264 4.323062 2.721911 9 6 0 -4.607946 3.647499 2.475256 10 6 0 -5.412389 2.510711 2.362103 11 6 0 -3.889979 1.243165 4.206074 12 6 0 -3.078659 2.388889 4.319752 13 1 0 -5.053662 4.620420 2.732460 14 1 0 -6.498120 2.579237 2.529122 15 6 0 -3.784026 3.333257 5.229865 16 6 0 -5.097125 1.479498 5.045605 17 8 0 -5.000391 2.752925 5.640668 18 8 0 -3.537181 4.441617 5.677459 19 8 0 -6.094773 0.831296 5.318222 20 1 0 -1.611487 2.118433 2.043079 21 1 0 -2.929101 0.256074 1.860097 22 1 0 -1.990554 2.420629 4.222177 23 1 0 -3.544638 0.225968 4.004735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126111 0.000000 3 C 1.522985 2.169991 0.000000 4 H 2.169992 2.259200 1.126120 0.000000 5 C 1.490512 2.120623 2.521071 3.259830 0.000000 6 H 2.211485 2.597502 3.512290 4.217656 1.102366 7 C 2.521074 3.260730 1.490522 2.120506 2.714515 8 H 3.512286 4.218582 2.211611 2.597985 3.805955 9 C 2.891726 3.474525 2.496625 2.984583 2.394436 10 C 2.496786 2.985621 2.891520 3.473116 1.393035 11 C 2.727690 3.795854 3.096520 4.194460 2.162454 12 C 3.095761 4.194016 2.727942 3.796135 2.915363 13 H 3.987942 4.505758 3.475821 3.823965 3.395429 14 H 3.475961 3.824947 3.987703 4.504105 2.172270 15 C 4.318956 5.350859 3.896641 4.845630 3.768720 16 C 3.896626 4.845814 4.319306 5.350564 2.831132 17 O 4.677680 5.653838 4.677747 5.653329 3.716219 18 O 5.305425 6.293341 4.624723 5.438112 4.841091 19 O 4.624715 5.438159 5.305618 6.292667 3.373804 20 H 2.178403 2.900245 1.122425 1.800962 3.293284 21 H 1.122438 1.800932 2.178408 2.901116 2.151800 22 H 3.348193 4.419931 2.665721 3.667183 3.616430 23 H 2.665772 3.666666 3.349615 4.421237 2.399293 6 7 8 9 10 6 H 0.000000 7 C 3.805960 0.000000 8 H 4.888572 1.102364 0.000000 9 C 3.394162 1.393048 2.165589 0.000000 10 C 2.165630 2.394441 3.394142 1.397219 0.000000 11 C 2.560970 2.915347 3.666520 3.048283 2.706406 12 C 3.666593 2.162325 2.560800 2.706472 3.048529 13 H 4.306415 2.172306 2.506124 1.100632 2.171802 14 H 2.506151 3.395475 4.306443 2.171829 1.100637 15 C 4.461271 2.830762 2.958873 2.892311 3.398853 16 C 2.959729 3.768148 4.460463 3.397974 2.892054 17 O 4.113860 3.715546 4.112702 3.312719 3.313215 18 O 5.603789 3.373748 3.113510 3.468612 4.270408 19 O 3.114231 4.840253 5.602740 4.268971 3.467667 20 H 4.174123 2.151893 2.496175 3.391695 3.834386 21 H 2.496265 3.292472 4.173187 3.833889 3.391477 22 H 4.403052 2.399241 2.490048 3.377527 3.895760 23 H 2.489812 3.616866 4.403520 3.895743 3.377393 11 12 13 14 15 11 C 0.000000 12 C 1.408490 0.000000 13 H 3.864136 3.376369 0.000000 14 H 3.376338 3.864622 2.508831 0.000000 15 C 2.329776 1.489187 3.083147 3.902418 0.000000 16 C 1.489251 2.329820 3.901016 3.083002 2.279167 17 O 2.360180 2.360169 3.456595 3.457611 1.408932 18 O 3.538295 2.503459 3.317334 4.706128 1.220547 19 O 2.503523 3.538358 4.703992 3.316182 3.406929 20 H 3.261313 2.721944 4.310889 4.932318 4.043677 21 H 2.720523 3.259013 4.931764 4.310751 4.642767 22 H 2.234837 1.092932 4.054746 4.817649 2.250526 23 H 1.092927 2.234860 4.817370 4.054426 3.348656 16 17 18 19 20 16 C 0.000000 17 O 1.408927 0.000000 18 O 3.406878 2.234729 0.000000 19 O 1.220568 2.234793 4.439002 0.000000 20 H 4.644683 4.982961 4.723791 5.699398 0.000000 21 H 4.042840 4.981689 5.697437 4.723451 2.288661 22 H 3.348813 3.343899 2.931603 4.535627 2.232371 23 H 2.250548 3.343802 4.535390 2.931699 3.341645 21 22 23 21 H 0.000000 22 H 3.338501 0.000000 23 H 2.231426 2.697961 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401705 -0.760814 -0.516451 2 1 0 -3.376539 -1.129297 -0.089784 3 6 0 -2.401715 0.762171 -0.515145 4 1 0 -3.376021 1.129900 -0.086600 5 6 0 -1.303863 -1.357270 0.296329 6 1 0 -1.154132 -2.444302 0.190724 7 6 0 -1.303024 1.357245 0.297517 8 1 0 -1.152548 2.444269 0.192916 9 6 0 -0.845835 0.697952 1.436329 10 6 0 -0.846370 -0.699267 1.435749 11 6 0 0.277301 -0.704107 -1.026359 12 6 0 0.277328 0.704383 -1.026079 13 1 0 -0.348464 1.253212 2.246082 14 1 0 -0.349573 -1.255619 2.245112 15 6 0 1.467067 1.139540 -0.243240 16 6 0 1.466832 -1.139627 -0.243285 17 8 0 2.154806 -0.000126 0.218564 18 8 0 1.949886 2.219369 0.057742 19 8 0 1.949145 -2.219633 0.057959 20 1 0 -2.353161 1.145914 -1.568815 21 1 0 -2.351862 -1.142746 -1.570733 22 1 0 -0.142364 1.349260 -1.802284 23 1 0 -0.142127 -1.348701 -1.802933 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2578323 0.8581094 0.6509704 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 468.6252400396 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: "\\icnas1.cc.ic.ac.uk\am6913\Desktop\Third Year\Transition Structures\Diels Alder\(iii)\Endo product\Endo product_opt freq TS.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) = -0.515047642859E-01 A.U. after 2 cycles NFock= 1 Conv=0.73D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.34D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 11 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.53D-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 -- -1.55279 -1.45887 -1.44116 -1.36647 -1.22987 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.97000 -0.89294 -0.87034 Alpha occ. eigenvalues -- -0.83220 -0.81049 -0.68081 -0.66069 -0.64851 Alpha occ. eigenvalues -- -0.64368 -0.62922 -0.60027 -0.58563 -0.57162 Alpha occ. eigenvalues -- -0.55237 -0.54617 -0.54053 -0.52976 -0.52506 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45832 -0.45296 -0.44567 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03570 -0.02015 0.02872 0.05603 0.06850 Alpha virt. eigenvalues -- 0.06915 0.09391 0.10660 0.11413 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12818 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 0.23249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140033 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.900616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140033 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.900623 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.083414 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861283 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.083448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861270 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.150371 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.150342 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206900 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.206873 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.847290 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.847286 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.678888 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.678897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.258650 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.265263 19 O 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.265271 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.909889 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.909908 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826727 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826726 Mulliken charges: 1 1 C -0.140033 2 H 0.099384 3 C -0.140033 4 H 0.099377 5 C -0.083414 6 H 0.138717 7 C -0.083448 8 H 0.138730 9 C -0.150371 10 C -0.150342 11 C -0.206900 12 C -0.206873 13 H 0.152710 14 H 0.152714 15 C 0.321112 16 C 0.321103 17 O -0.258650 18 O -0.265263 19 O -0.265271 20 H 0.090111 21 H 0.090092 22 H 0.173273 23 H 0.173274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049443 3 C 0.049455 5 C 0.055303 7 C 0.055282 9 C 0.002340 10 C 0.002372 11 C -0.033626 12 C -0.033600 15 C 0.321112 16 C 0.321103 17 O -0.258650 18 O -0.265263 19 O -0.265271 APT charges: 1 1 C -0.041909 2 H 0.050514 3 C -0.041883 4 H 0.050489 5 C -0.066493 6 H 0.098163 7 C -0.066563 8 H 0.098181 9 C -0.188963 10 C -0.189015 11 C -0.150669 12 C -0.150713 13 H 0.147445 14 H 0.147450 15 C 1.115044 16 C 1.114922 17 O -0.809738 18 O -0.711056 19 O -0.710984 20 H 0.036101 21 H 0.036064 22 H 0.116815 23 H 0.116798 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044670 3 C 0.044707 5 C 0.031669 7 C 0.031618 9 C -0.041518 10 C -0.041565 11 C -0.033872 12 C -0.033899 15 C 1.115044 16 C 1.114922 17 O -0.809738 18 O -0.711056 19 O -0.710984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8572 Y= 0.0005 Z= -1.9278 Tot= 6.1663 N-N= 4.686252400396D+02 E-N=-8.394534299444D+02 KE=-4.711723881395D+01 Exact polarizability: 98.586 0.013 121.592 -0.850 0.002 82.627 Approx polarizability: 66.324 0.017 116.027 -0.815 0.001 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 --- -806.3797 -3.1493 -2.4473 -2.1828 -0.0104 0.2661 Low frequencies --- 0.3357 62.3668 111.7112 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5152456 23.5961206 8.9889962 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 -- -806.3797 62.3668 111.7112 Red. masses -- 6.7022 4.3335 6.8013 Frc consts -- 2.5677 0.0099 0.0500 IR Inten -- 71.5595 1.5335 3.4379 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.11 0.11 0.04 0.00 0.07 2 1 -0.04 0.02 -0.08 0.06 -0.07 0.25 0.09 0.00 0.17 3 6 0.01 0.00 0.00 -0.01 -0.11 -0.11 0.04 0.00 0.07 4 1 -0.04 -0.02 -0.08 -0.06 -0.07 -0.25 0.09 0.00 0.17 5 6 -0.24 -0.07 0.25 0.09 0.03 0.12 0.13 0.00 -0.05 6 1 -0.06 -0.02 0.03 0.18 0.04 0.19 0.12 0.00 -0.07 7 6 -0.24 0.07 0.25 -0.09 0.03 -0.12 0.13 0.00 -0.05 8 1 -0.06 0.02 0.03 -0.18 0.04 -0.19 0.12 0.00 -0.07 9 6 -0.02 0.09 -0.06 -0.06 0.16 -0.06 0.27 0.00 -0.11 10 6 -0.02 -0.09 -0.06 0.06 0.16 0.06 0.27 0.00 -0.11 11 6 0.23 0.12 -0.23 -0.02 0.06 -0.03 0.01 0.00 -0.17 12 6 0.23 -0.12 -0.23 0.02 0.06 0.03 0.01 0.00 -0.17 13 1 0.22 -0.05 -0.10 -0.11 0.27 -0.09 0.38 0.00 -0.17 14 1 0.22 0.05 -0.10 0.11 0.27 0.09 0.38 0.00 -0.17 15 6 0.02 0.00 0.01 0.02 -0.02 0.08 -0.11 0.00 0.01 16 6 0.02 0.00 0.01 -0.02 -0.02 -0.08 -0.11 0.00 0.01 17 8 0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 0.10 18 8 -0.01 0.00 0.00 0.03 -0.06 0.19 -0.21 0.01 0.15 19 8 -0.01 0.00 0.00 -0.03 -0.06 -0.19 -0.20 -0.01 0.15 20 1 0.08 0.01 0.01 0.07 -0.27 -0.17 -0.07 0.00 0.06 21 1 0.08 -0.01 0.01 -0.07 -0.27 0.17 -0.06 0.00 0.06 22 1 -0.28 0.12 0.26 0.09 0.10 0.03 0.04 0.01 -0.17 23 1 -0.28 -0.12 0.26 -0.09 0.10 -0.03 0.04 -0.01 -0.17 4 5 6 A A A Frequencies -- 113.5562 166.2747 188.0709 Red. masses -- 7.1831 15.5194 2.2256 Frc consts -- 0.0546 0.2528 0.0464 IR Inten -- 0.2330 0.9923 0.4169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.14 -0.02 0.01 0.00 0.02 -0.13 0.01 0.12 2 1 -0.07 0.16 -0.12 0.01 0.00 0.04 -0.11 0.24 0.37 3 6 0.02 0.14 0.02 0.01 0.00 0.02 0.13 0.01 -0.12 4 1 0.07 0.16 0.11 0.01 0.00 0.04 0.11 0.24 -0.37 5 6 -0.11 0.07 0.06 0.02 0.00 0.00 -0.09 -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 6 0.11 0.07 -0.06 0.02 0.00 -0.01 0.09 -0.05 -0.02 8 1 0.24 0.05 -0.13 0.01 0.00 -0.01 0.11 -0.05 0.03 9 6 0.07 0.08 -0.04 0.05 0.00 -0.01 0.02 -0.08 0.00 10 6 -0.07 0.08 0.04 0.05 0.00 -0.01 -0.02 -0.08 0.00 11 6 0.02 -0.18 0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 12 6 -0.02 -0.18 -0.05 0.00 0.00 -0.02 0.01 0.02 0.00 13 1 0.15 0.07 -0.08 0.07 0.00 -0.03 0.00 -0.09 0.02 14 1 -0.15 0.07 0.08 0.07 0.00 -0.03 0.00 -0.09 -0.02 15 6 -0.11 -0.08 0.02 -0.07 0.00 0.08 0.01 0.03 0.00 16 6 0.11 -0.08 -0.02 -0.07 0.00 0.08 -0.01 0.03 0.00 17 8 0.00 -0.01 0.00 -0.44 0.00 0.64 0.00 0.03 0.00 18 8 -0.32 -0.02 0.15 0.21 -0.01 -0.36 -0.01 0.04 0.01 19 8 0.32 -0.02 -0.15 0.21 0.01 -0.36 0.01 0.04 -0.01 20 1 -0.06 0.16 0.02 -0.01 0.00 0.02 0.38 -0.17 -0.18 21 1 0.06 0.16 -0.02 -0.01 0.00 0.02 -0.38 -0.17 0.18 22 1 -0.02 -0.26 -0.12 0.04 0.00 -0.04 0.06 0.02 -0.04 23 1 0.02 -0.26 0.12 0.04 0.00 -0.04 -0.06 0.02 0.04 7 8 9 A A A Frequencies -- 221.7657 241.4242 340.3224 Red. masses -- 4.0738 3.2206 3.0428 Frc consts -- 0.1180 0.1106 0.2076 IR Inten -- 4.6958 0.6172 0.4191 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.00 -0.07 0.02 -0.07 -0.06 -0.07 0.00 0.11 2 1 0.15 0.01 -0.22 -0.08 -0.13 -0.35 0.03 0.00 0.34 3 6 0.22 0.00 -0.07 -0.02 -0.07 0.06 -0.07 0.00 0.11 4 1 0.15 -0.01 -0.21 0.09 -0.13 0.35 0.03 0.00 0.33 5 6 0.10 0.00 0.09 -0.16 -0.08 0.15 0.08 0.03 -0.07 6 1 0.14 0.00 0.11 -0.16 -0.08 0.20 0.21 0.06 -0.15 7 6 0.10 0.00 0.09 0.16 -0.08 -0.15 0.08 -0.03 -0.07 8 1 0.13 0.00 0.11 0.16 -0.08 -0.20 0.21 -0.06 -0.15 9 6 -0.09 0.00 0.17 0.12 -0.02 -0.08 -0.15 0.00 0.05 10 6 -0.09 0.00 0.17 -0.12 -0.02 0.08 -0.15 0.00 0.05 11 6 -0.02 0.00 -0.07 0.00 0.07 -0.01 0.09 0.00 -0.14 12 6 -0.02 0.00 -0.07 0.00 0.07 0.01 0.09 0.00 -0.14 13 1 -0.24 0.00 0.26 0.23 0.00 -0.17 -0.31 0.00 0.14 14 1 -0.24 0.00 0.26 -0.24 0.00 0.17 -0.31 0.00 0.14 15 6 -0.05 0.00 -0.05 0.03 0.05 0.02 0.04 0.00 -0.06 16 6 -0.05 0.00 -0.05 -0.03 0.05 -0.02 0.04 0.00 -0.06 17 8 -0.07 0.00 -0.02 0.00 0.03 0.00 -0.03 0.00 0.03 18 8 -0.10 0.02 -0.05 0.05 0.03 0.04 0.03 -0.02 0.04 19 8 -0.10 -0.02 -0.05 -0.05 0.03 -0.04 0.03 0.02 0.04 20 1 0.36 0.00 -0.06 -0.28 0.01 0.08 -0.28 0.01 0.11 21 1 0.36 0.00 -0.06 0.28 0.01 -0.08 -0.28 -0.01 0.11 22 1 -0.04 0.01 -0.05 0.08 0.06 -0.05 0.07 0.00 -0.13 23 1 -0.04 -0.01 -0.05 -0.08 0.06 0.05 0.07 0.00 -0.13 10 11 12 A A A Frequencies -- 392.2884 447.5069 492.3512 Red. masses -- 10.8453 7.7063 2.1133 Frc consts -- 0.9833 0.9093 0.3018 IR Inten -- 18.5000 0.2211 0.3118 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.05 0.00 -0.04 -0.03 0.01 -0.01 0.01 2 1 0.01 0.00 0.18 0.02 -0.08 -0.01 0.09 -0.01 0.19 3 6 -0.05 0.00 0.05 0.00 -0.04 0.03 -0.01 -0.01 -0.01 4 1 0.01 0.00 0.18 -0.02 -0.08 0.01 -0.09 -0.01 -0.19 5 6 0.03 0.01 -0.06 0.06 0.00 -0.07 0.09 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 6 0.03 -0.01 -0.06 -0.06 0.00 0.07 -0.09 0.03 0.06 8 1 0.10 -0.02 -0.12 -0.02 -0.02 0.02 -0.13 0.03 0.06 9 6 -0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 -0.08 10 6 -0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 0.08 11 6 0.17 0.02 0.10 -0.20 -0.02 0.32 0.00 0.01 -0.02 12 6 0.17 -0.02 0.10 0.20 -0.02 -0.32 0.00 0.01 0.02 13 1 -0.07 0.00 -0.01 0.10 -0.06 -0.02 0.53 -0.06 -0.26 14 1 -0.07 0.00 -0.01 -0.10 -0.06 0.02 -0.53 -0.06 0.26 15 6 0.14 -0.01 0.11 0.13 0.08 -0.29 0.00 -0.01 0.02 16 6 0.14 0.01 0.11 -0.13 0.08 0.29 0.00 -0.01 -0.02 17 8 0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 18 8 -0.32 0.28 -0.22 0.03 -0.01 0.16 -0.01 0.00 -0.02 19 8 -0.32 -0.28 -0.22 -0.03 -0.01 -0.16 0.01 0.00 0.02 20 1 -0.17 0.01 0.05 0.03 -0.01 0.04 0.14 -0.04 -0.02 21 1 -0.17 -0.01 0.05 -0.03 -0.01 -0.04 -0.14 -0.04 0.02 22 1 0.20 0.01 0.11 0.09 -0.18 -0.37 -0.03 0.05 0.07 23 1 0.20 -0.01 0.11 -0.09 -0.18 0.37 0.03 0.05 -0.07 13 14 15 A A A Frequencies -- 549.6615 583.1989 600.5813 Red. masses -- 6.4140 5.5391 5.4333 Frc consts -- 1.1417 1.1100 1.1547 IR Inten -- 11.8662 0.8284 0.8002 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 0.06 0.18 0.20 0.12 -0.15 0.03 -0.11 2 1 0.08 0.10 0.12 0.19 0.14 0.08 -0.16 -0.13 -0.28 3 6 -0.06 0.09 -0.06 -0.18 0.20 -0.12 -0.15 -0.03 -0.11 4 1 -0.08 0.10 -0.12 -0.19 0.14 -0.09 -0.16 0.13 -0.28 5 6 0.04 -0.02 0.04 0.09 -0.06 0.12 -0.05 0.31 0.02 6 1 -0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.07 0.30 0.00 7 6 -0.04 -0.02 -0.04 -0.09 -0.06 -0.12 -0.05 -0.31 0.02 8 1 0.03 -0.02 0.02 0.06 -0.06 0.06 -0.07 -0.30 0.00 9 6 -0.01 -0.06 -0.06 -0.10 -0.18 -0.17 0.11 -0.02 0.19 10 6 0.01 -0.06 0.06 0.10 -0.18 0.17 0.11 0.02 0.19 11 6 0.19 -0.13 0.01 -0.06 0.05 0.02 0.04 -0.01 -0.05 12 6 -0.19 -0.13 -0.01 0.06 0.05 -0.02 0.04 0.01 -0.05 13 1 0.05 -0.02 -0.12 -0.09 -0.04 -0.26 0.15 0.19 0.01 14 1 -0.05 -0.02 0.12 0.09 -0.04 0.26 0.15 -0.19 0.00 15 6 -0.23 0.13 -0.04 0.09 -0.04 0.00 0.07 0.00 -0.08 16 6 0.23 0.13 0.04 -0.09 -0.04 0.00 0.07 0.00 -0.08 17 8 0.00 0.20 0.00 0.00 -0.06 0.00 -0.01 0.00 0.06 18 8 0.19 -0.09 0.09 -0.05 0.03 -0.02 -0.02 0.01 0.02 19 8 -0.19 -0.09 -0.09 0.05 0.03 0.02 -0.02 -0.01 0.02 20 1 -0.04 0.05 -0.07 -0.28 0.17 -0.12 0.11 0.03 -0.08 21 1 0.05 0.05 0.07 0.28 0.17 0.12 0.11 -0.03 -0.08 22 1 -0.32 -0.33 -0.11 0.12 0.09 -0.01 0.06 0.00 -0.06 23 1 0.32 -0.33 0.11 -0.12 0.09 0.01 0.06 0.00 -0.06 16 17 18 A A A Frequencies -- 677.8196 698.3692 732.3130 Red. masses -- 7.2715 12.1318 5.9004 Frc consts -- 1.9684 3.4862 1.8643 IR Inten -- 6.6265 1.3972 5.9334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 2 1 0.02 -0.01 0.04 0.00 0.00 0.00 0.02 -0.02 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 4 1 0.02 0.01 0.04 0.00 0.00 0.00 -0.02 -0.02 0.01 5 6 0.03 0.11 -0.02 0.00 0.02 0.00 0.03 -0.01 -0.02 6 1 0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 -0.05 0.12 7 6 0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 -0.01 0.02 8 1 0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 -0.05 -0.12 9 6 0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 0.01 10 6 0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 0.05 0.03 -0.11 0.11 -0.03 0.04 -0.22 -0.17 0.11 12 6 0.05 -0.03 -0.11 0.11 0.03 0.04 0.22 -0.17 -0.11 13 1 0.02 0.06 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 14 1 0.02 -0.06 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.01 15 6 -0.26 -0.04 0.36 -0.06 0.39 0.06 -0.09 0.05 0.31 16 6 -0.26 0.04 0.36 -0.06 -0.39 0.06 0.09 0.05 -0.31 17 8 0.13 0.00 -0.18 -0.33 0.00 -0.26 0.00 0.02 0.00 18 8 0.05 -0.06 -0.09 0.13 0.37 0.06 0.09 0.10 -0.03 19 8 0.05 0.06 -0.09 0.13 -0.37 0.06 -0.09 0.10 0.03 20 1 -0.03 0.04 0.00 -0.01 0.00 0.00 0.02 0.03 0.03 21 1 -0.03 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.03 -0.03 22 1 0.31 0.09 -0.15 -0.01 -0.25 -0.13 0.41 -0.19 -0.20 23 1 0.31 -0.09 -0.15 -0.01 0.25 -0.13 -0.41 -0.19 0.20 19 20 21 A A A Frequencies -- 773.3434 800.3315 801.8111 Red. masses -- 6.3600 1.2578 1.1393 Frc consts -- 2.2411 0.4747 0.4315 IR Inten -- 2.2972 0.9864 62.4955 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 -0.01 0.02 2 1 -0.04 -0.01 -0.06 -0.11 -0.24 -0.34 -0.03 -0.07 -0.12 3 6 0.02 -0.01 0.00 -0.05 0.00 0.08 0.00 0.01 0.02 4 1 0.04 -0.01 0.06 -0.11 0.24 -0.34 -0.03 0.07 -0.12 5 6 -0.02 0.02 0.01 0.00 -0.04 0.00 0.01 0.00 0.00 6 1 0.13 0.05 -0.12 -0.07 -0.05 0.03 0.39 0.08 -0.27 7 6 0.02 0.02 -0.01 0.00 0.04 0.00 0.01 0.00 0.00 8 1 -0.13 0.05 0.12 -0.07 0.05 0.03 0.39 -0.08 -0.27 9 6 0.00 -0.03 -0.02 0.01 -0.01 -0.02 -0.06 0.01 0.01 10 6 0.00 -0.03 0.02 0.01 0.01 -0.02 -0.06 -0.01 0.01 11 6 0.01 0.27 0.24 0.01 -0.02 -0.02 -0.01 0.01 0.03 12 6 -0.01 0.27 -0.24 0.01 0.02 -0.02 -0.01 -0.01 0.03 13 1 -0.04 -0.03 0.01 -0.12 -0.02 0.07 0.40 -0.06 -0.22 14 1 0.04 -0.03 -0.01 -0.12 0.02 0.07 0.40 0.06 -0.22 15 6 -0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 -0.01 16 6 0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 17 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 18 8 -0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.03 0.00 0.01 0.35 -0.26 -0.02 0.12 -0.08 -0.01 21 1 0.03 0.00 -0.01 0.35 0.26 -0.02 0.12 0.08 -0.01 22 1 0.19 0.26 -0.34 0.23 -0.03 -0.19 -0.07 -0.01 0.06 23 1 -0.19 0.26 0.34 0.23 0.03 -0.19 -0.07 0.01 0.06 22 23 24 A A A Frequencies -- 879.6655 895.8371 974.0041 Red. masses -- 1.5249 1.1396 1.5958 Frc consts -- 0.6952 0.5388 0.8920 IR Inten -- 1.6576 15.7576 0.1898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 0.01 0.02 0.00 -0.01 0.07 0.03 -0.01 2 1 -0.15 -0.02 -0.20 0.01 0.11 0.09 0.12 0.03 0.14 3 6 0.07 -0.02 -0.01 0.02 0.00 -0.01 -0.07 0.03 0.01 4 1 0.15 -0.02 0.19 0.01 -0.11 0.09 -0.12 0.03 -0.14 5 6 -0.02 0.08 0.02 -0.02 -0.02 0.01 -0.01 -0.08 0.01 6 1 0.45 0.18 -0.37 -0.21 -0.06 0.19 0.32 -0.01 -0.14 7 6 0.02 0.08 -0.02 -0.02 0.02 0.01 0.01 -0.08 -0.01 8 1 -0.45 0.18 0.37 -0.21 0.06 0.19 -0.32 -0.01 0.14 9 6 0.01 -0.04 -0.08 -0.05 -0.01 0.04 0.10 0.04 0.03 10 6 -0.01 -0.04 0.08 -0.05 0.01 0.04 -0.10 0.04 -0.03 11 6 -0.01 -0.04 0.00 0.00 -0.02 -0.02 0.05 0.00 -0.01 12 6 0.01 -0.04 0.00 0.00 0.02 -0.02 -0.05 0.00 0.01 13 1 -0.17 -0.01 0.01 0.35 -0.05 -0.18 -0.21 0.05 0.21 14 1 0.17 -0.01 -0.01 0.35 0.05 -0.18 0.22 0.05 -0.21 15 6 0.01 0.00 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 16 6 -0.01 0.00 -0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.02 0.00 18 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.12 -0.02 -0.01 -0.06 0.09 0.03 0.09 0.07 0.02 21 1 0.12 -0.02 0.01 -0.06 -0.09 0.03 -0.09 0.07 -0.02 22 1 -0.01 -0.06 0.00 0.35 -0.09 -0.31 0.30 -0.15 -0.31 23 1 0.02 -0.06 -0.01 0.35 0.09 -0.31 -0.30 -0.15 0.31 25 26 27 A A A Frequencies -- 980.7603 982.9095 995.1540 Red. masses -- 1.3121 1.4264 1.8994 Frc consts -- 0.7436 0.8120 1.1083 IR Inten -- 1.7853 6.1705 0.0641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.03 -0.02 0.00 0.01 0.00 -0.04 -0.08 2 1 -0.07 0.16 0.01 -0.04 0.01 -0.06 0.11 -0.13 0.14 3 6 -0.01 0.03 -0.03 0.02 0.01 -0.01 0.00 -0.04 0.08 4 1 -0.07 -0.16 0.01 0.04 0.01 0.06 -0.11 -0.13 -0.14 5 6 -0.06 -0.04 0.05 -0.02 -0.02 0.01 0.00 0.12 0.00 6 1 0.38 0.05 -0.23 0.20 0.03 -0.14 -0.26 0.06 0.14 7 6 -0.06 0.04 0.05 0.02 -0.02 -0.01 0.00 0.12 0.00 8 1 0.38 -0.05 -0.23 -0.19 0.03 0.14 0.26 0.06 -0.14 9 6 0.05 0.00 0.00 -0.11 0.02 0.07 -0.04 -0.06 -0.08 10 6 0.05 0.00 0.00 0.11 0.02 -0.07 0.04 -0.06 0.08 11 6 -0.01 0.00 0.03 0.03 0.00 -0.02 0.06 0.01 -0.04 12 6 -0.01 0.00 0.03 -0.03 0.00 0.02 -0.06 0.01 0.04 13 1 -0.19 0.01 0.15 0.49 -0.03 -0.26 -0.10 -0.08 -0.02 14 1 -0.19 -0.01 0.14 -0.49 -0.03 0.26 0.10 -0.08 0.02 15 6 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 -0.01 16 6 0.01 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 0.01 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 20 1 -0.05 0.18 0.03 -0.02 0.03 0.00 0.24 -0.06 0.08 21 1 -0.05 -0.18 0.03 0.02 0.03 0.00 -0.24 -0.06 -0.08 22 1 0.24 -0.18 -0.27 0.22 -0.11 -0.22 0.34 -0.15 -0.31 23 1 0.24 0.18 -0.27 -0.22 -0.11 0.22 -0.33 -0.15 0.31 28 29 30 A A A Frequencies -- 1058.7298 1060.4138 1071.4226 Red. masses -- 2.1775 1.6516 1.9837 Frc consts -- 1.4381 1.0942 1.3417 IR Inten -- 1.7713 2.3021 7.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.14 0.07 -0.01 -0.01 0.12 -0.02 0.00 0.04 2 1 0.08 0.17 0.08 -0.11 -0.07 -0.20 -0.09 0.01 -0.15 3 6 0.10 -0.14 0.07 0.01 -0.01 -0.12 0.03 0.00 -0.04 4 1 0.07 -0.17 0.08 0.11 -0.08 0.20 0.09 0.00 0.15 5 6 -0.07 0.07 -0.02 0.04 0.04 -0.04 0.04 -0.01 -0.02 6 1 -0.25 0.09 -0.45 -0.22 -0.01 0.08 -0.04 -0.03 0.04 7 6 -0.07 -0.07 -0.02 -0.04 0.04 0.04 -0.04 -0.01 0.02 8 1 -0.25 -0.09 -0.45 0.21 -0.01 -0.08 0.04 -0.03 -0.04 9 6 -0.01 0.02 -0.02 0.05 0.00 0.04 0.02 0.00 0.00 10 6 -0.01 -0.02 -0.02 -0.05 -0.01 -0.04 -0.02 0.00 0.00 11 6 0.03 0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 -0.09 12 6 0.03 -0.01 0.05 -0.04 0.02 0.01 0.06 -0.03 0.09 13 1 -0.09 0.16 -0.08 0.03 -0.20 0.17 -0.03 0.02 0.02 14 1 -0.09 -0.16 -0.08 -0.03 -0.20 -0.18 0.03 0.02 -0.02 15 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.03 -0.03 -0.05 16 6 -0.01 0.01 -0.02 -0.01 0.01 -0.01 0.03 -0.03 0.05 17 8 -0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 18 8 -0.01 -0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 19 8 -0.01 0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 20 1 0.08 -0.18 0.04 -0.40 -0.13 -0.16 -0.11 0.04 -0.02 21 1 0.08 0.18 0.04 0.40 -0.13 0.16 0.11 0.04 0.02 22 1 0.04 -0.19 -0.11 0.06 -0.19 -0.22 0.56 0.30 0.08 23 1 0.05 0.20 -0.11 -0.06 -0.19 0.22 -0.56 0.30 -0.08 31 32 33 A A A Frequencies -- 1094.0743 1099.5776 1099.7254 Red. masses -- 1.5925 2.3460 1.7798 Frc consts -- 1.1231 1.6712 1.2682 IR Inten -- 5.1831 7.7790 13.9412 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 -0.01 -0.02 -0.01 0.10 -0.01 0.02 2 1 -0.05 0.19 -0.01 0.01 -0.03 0.03 0.23 -0.18 0.22 3 6 0.03 -0.03 0.02 -0.01 0.02 0.00 -0.10 -0.01 -0.02 4 1 -0.05 -0.19 -0.01 0.01 0.03 0.03 -0.23 -0.18 -0.22 5 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 0.08 0.03 6 1 0.03 0.03 -0.16 0.03 0.00 0.06 0.05 0.11 -0.16 7 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 0.08 -0.03 8 1 0.03 -0.03 -0.16 0.03 0.00 0.05 -0.05 0.11 0.16 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.05 11 6 -0.10 -0.02 -0.06 0.12 -0.01 0.10 -0.04 -0.02 0.01 12 6 -0.10 0.03 -0.06 0.12 0.01 0.10 0.04 -0.02 -0.01 13 1 -0.02 0.03 -0.01 -0.01 -0.01 0.00 0.14 -0.34 0.19 14 1 -0.02 -0.03 -0.01 0.00 0.02 0.01 -0.14 -0.34 -0.19 15 6 0.03 0.02 0.01 0.00 -0.04 -0.03 0.00 -0.01 0.00 16 6 0.03 -0.02 0.01 0.00 0.04 -0.03 0.00 -0.01 0.00 17 8 0.03 0.00 0.02 -0.16 0.00 -0.10 0.00 0.06 0.00 18 8 0.02 0.05 0.02 -0.04 -0.06 -0.02 0.00 -0.02 0.00 19 8 0.02 -0.05 0.02 -0.04 0.07 -0.02 0.00 -0.02 0.00 20 1 0.06 0.05 0.05 0.01 0.03 0.01 -0.08 -0.25 -0.10 21 1 0.06 -0.05 0.05 0.01 -0.03 0.00 0.08 -0.25 0.10 22 1 0.27 0.55 0.16 0.43 0.42 0.28 -0.01 0.12 0.14 23 1 0.27 -0.55 0.16 0.43 -0.42 0.28 0.02 0.12 -0.14 34 35 36 A A A Frequencies -- 1165.4713 1170.7365 1182.0330 Red. masses -- 1.2125 1.1503 1.2225 Frc consts -- 0.9704 0.9289 1.0063 IR Inten -- 1.6798 1.5585 0.7482 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.04 0.00 -0.07 0.04 -0.02 0.02 2 1 -0.22 0.36 -0.16 -0.16 0.51 -0.07 0.12 -0.14 0.11 3 6 0.00 0.00 0.05 -0.04 0.00 0.07 0.04 0.02 0.02 4 1 -0.22 -0.36 -0.16 0.16 0.51 0.07 0.12 0.14 0.11 5 6 0.01 0.04 -0.02 0.02 0.00 0.00 -0.05 0.04 0.01 6 1 0.05 0.03 0.19 0.09 0.00 0.12 0.28 0.05 0.34 7 6 0.01 -0.04 -0.02 -0.02 0.00 0.00 -0.05 -0.04 0.01 8 1 0.05 -0.03 0.19 -0.09 0.00 -0.12 0.28 -0.05 0.34 9 6 -0.02 -0.03 -0.04 0.00 -0.01 0.00 -0.01 -0.02 -0.04 10 6 -0.02 0.03 -0.04 0.00 -0.01 0.00 -0.01 0.02 -0.04 11 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 12 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 13 1 -0.03 -0.01 -0.05 0.01 -0.05 0.02 -0.13 0.38 -0.25 14 1 -0.03 0.01 -0.05 -0.01 -0.05 -0.02 -0.13 -0.38 -0.25 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 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 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.26 0.35 0.19 -0.05 -0.41 -0.09 0.00 -0.11 -0.03 21 1 0.26 -0.35 0.19 0.05 -0.41 0.09 0.00 0.11 -0.03 22 1 -0.12 -0.06 0.03 0.03 0.00 -0.01 0.06 0.00 -0.04 23 1 -0.12 0.06 0.03 -0.03 0.00 0.01 0.06 0.00 -0.04 37 38 39 A A A Frequencies -- 1201.5517 1204.1294 1209.0714 Red. masses -- 1.4139 1.1428 3.1173 Frc consts -- 1.2027 0.9763 2.6849 IR Inten -- 1.1217 31.2458 235.9199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 2 1 -0.13 0.11 -0.13 -0.01 -0.01 0.00 -0.03 0.04 -0.01 3 6 -0.02 0.04 0.00 0.02 0.01 -0.01 0.02 0.01 0.00 4 1 -0.13 -0.12 -0.13 0.01 -0.01 0.00 0.03 0.04 0.01 5 6 0.03 -0.08 -0.02 0.01 0.01 0.02 0.02 0.00 0.00 6 1 -0.14 -0.09 -0.15 0.33 0.01 0.46 0.18 0.00 0.30 7 6 0.03 0.08 -0.02 -0.01 0.01 -0.02 -0.02 0.00 0.00 8 1 -0.14 0.09 -0.15 -0.33 0.01 -0.46 -0.18 0.00 -0.30 9 6 0.02 0.05 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 10 6 0.02 -0.05 0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 11 6 0.02 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.05 0.02 12 6 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.05 -0.02 13 1 -0.04 0.56 -0.24 0.06 -0.30 0.15 0.02 -0.14 0.07 14 1 -0.04 -0.56 -0.24 -0.06 -0.30 -0.15 -0.02 -0.14 -0.07 15 6 0.00 0.00 0.00 -0.03 0.03 -0.02 0.12 -0.14 0.10 16 6 0.00 0.00 0.00 0.03 0.03 0.02 -0.12 -0.14 -0.10 17 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.26 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.01 19 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -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 1 -0.02 -0.08 0.01 -0.06 0.21 -0.06 -0.02 0.13 -0.04 22 1 -0.07 0.01 0.04 0.04 0.08 0.06 -0.33 -0.33 -0.16 23 1 -0.07 -0.01 0.04 -0.04 0.08 -0.06 0.33 -0.33 0.16 40 41 42 A A A Frequencies -- 1240.4136 1306.5755 1335.6835 Red. masses -- 1.1165 2.8482 1.3215 Frc consts -- 1.0121 2.8647 1.3891 IR Inten -- 2.6947 11.0048 0.0585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 -0.01 0.00 0.00 -0.01 0.04 0.00 2 1 0.19 -0.35 0.16 -0.04 0.03 -0.05 0.11 -0.21 0.07 3 6 0.00 0.05 0.00 0.01 0.00 0.00 0.01 0.04 0.00 4 1 0.19 0.35 0.16 0.04 0.03 0.05 -0.11 -0.21 -0.07 5 6 0.00 0.02 0.01 0.02 0.00 0.00 -0.05 0.02 -0.06 6 1 -0.17 0.01 -0.20 -0.05 -0.01 -0.02 0.21 0.02 0.30 7 6 0.00 -0.02 0.01 -0.02 0.00 0.00 0.05 0.02 0.06 8 1 -0.17 -0.01 -0.20 0.05 -0.01 0.02 -0.21 0.02 -0.30 9 6 -0.01 0.01 -0.02 0.00 0.01 -0.01 0.01 -0.06 0.04 10 6 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.01 -0.06 -0.04 11 6 -0.02 0.01 0.00 0.19 -0.08 0.16 0.01 -0.01 0.01 12 6 -0.02 -0.01 0.00 -0.19 -0.08 -0.16 -0.01 -0.01 -0.01 13 1 -0.02 0.04 -0.04 0.01 -0.08 0.05 -0.07 0.39 -0.22 14 1 -0.02 -0.04 -0.03 -0.01 -0.08 -0.05 0.07 0.39 0.22 15 6 0.00 0.00 0.00 0.08 -0.04 0.05 0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 -0.04 -0.05 -0.01 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 8 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 0.05 -0.01 0.00 0.00 0.00 20 1 0.25 0.39 0.14 0.02 0.01 0.01 -0.15 -0.22 -0.10 21 1 0.25 -0.39 0.14 -0.02 0.01 -0.01 0.15 -0.22 0.10 22 1 0.03 0.00 -0.02 0.23 0.56 0.17 0.03 0.04 0.01 23 1 0.03 0.00 -0.02 -0.23 0.56 -0.17 -0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1391.4357 1391.5865 1403.8620 Red. masses -- 1.1135 8.0166 1.4356 Frc consts -- 1.2702 9.1467 1.6669 IR Inten -- 2.7279 207.4347 10.6251 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.02 0.02 -0.01 0.01 -0.08 0.08 -0.06 2 1 -0.07 -0.25 -0.41 -0.02 -0.07 -0.12 0.11 0.17 0.42 3 6 -0.03 0.05 -0.02 0.02 0.00 0.01 -0.08 -0.08 -0.06 4 1 0.07 -0.25 0.41 -0.03 0.10 -0.16 0.11 -0.17 0.41 5 6 0.01 -0.02 0.01 0.00 0.01 0.01 0.02 -0.04 0.00 6 1 0.02 -0.01 0.01 -0.03 0.01 -0.02 0.10 -0.04 0.10 7 6 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.02 0.04 0.00 8 1 -0.02 -0.01 -0.01 -0.03 -0.01 -0.02 0.10 0.04 0.10 9 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 0.02 10 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.02 11 6 0.00 0.00 0.00 -0.12 0.02 -0.08 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.12 -0.02 -0.08 0.00 0.00 -0.01 13 1 0.01 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.04 0.00 14 1 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.01 -0.04 0.00 15 6 0.00 0.00 0.00 0.34 -0.22 0.24 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.34 0.22 0.24 0.02 0.01 0.01 17 8 0.00 0.00 0.00 -0.28 0.00 -0.18 -0.01 0.00 -0.01 18 8 0.00 0.00 0.00 -0.02 0.03 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.00 0.00 0.00 20 1 0.44 -0.24 -0.09 -0.18 0.07 0.02 0.48 -0.11 -0.03 21 1 -0.44 -0.24 0.08 -0.13 -0.04 0.01 0.48 0.12 -0.03 22 1 -0.03 -0.02 0.00 -0.22 -0.24 -0.18 -0.04 -0.02 0.00 23 1 0.03 -0.01 0.00 -0.23 0.24 -0.18 -0.04 0.02 0.00 46 47 48 A A A Frequencies -- 1408.2133 1441.4284 1480.0557 Red. masses -- 2.0977 2.3170 5.6594 Frc consts -- 2.4509 2.8363 7.3042 IR Inten -- 1.5424 3.1190 98.1820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 -0.02 -0.14 0.11 -0.11 -0.05 0.00 -0.02 2 1 0.05 -0.34 -0.25 0.17 -0.30 0.19 -0.13 0.16 -0.09 3 6 -0.03 -0.21 -0.02 0.14 0.11 0.11 -0.05 0.00 -0.02 4 1 0.05 0.34 -0.25 -0.17 -0.30 -0.19 -0.13 -0.16 -0.09 5 6 0.02 -0.05 0.01 0.07 -0.08 0.04 0.15 0.06 0.07 6 1 0.18 -0.04 0.16 -0.01 -0.07 -0.06 -0.12 0.01 0.11 7 6 0.02 0.05 0.01 -0.07 -0.08 -0.04 0.15 -0.06 0.07 8 1 0.18 0.04 0.16 0.01 -0.07 0.06 -0.12 -0.01 0.11 9 6 0.00 0.01 0.00 -0.01 0.05 -0.04 -0.04 0.14 -0.08 10 6 0.00 -0.01 0.00 0.01 0.05 0.04 -0.04 -0.14 -0.08 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.09 0.37 0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.09 -0.37 0.04 13 1 0.00 0.07 -0.03 0.03 -0.24 0.13 -0.05 0.06 -0.01 14 1 0.00 -0.07 -0.03 -0.03 -0.24 -0.13 -0.05 -0.06 -0.01 15 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 20 1 -0.21 0.37 0.16 -0.26 -0.35 -0.10 -0.08 -0.10 -0.05 21 1 -0.21 -0.38 0.16 0.26 -0.35 0.10 -0.08 0.10 -0.04 22 1 0.02 0.01 0.00 0.00 -0.01 -0.01 0.43 -0.07 0.01 23 1 0.02 -0.01 0.00 0.00 -0.01 0.01 0.43 0.07 0.01 49 50 51 A A A Frequencies -- 1545.0016 1672.5567 1695.4246 Red. masses -- 4.5396 9.5413 8.4351 Frc consts -- 6.3844 15.7260 14.2856 IR Inten -- 2.8016 13.5662 18.2356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.03 -0.06 -0.03 -0.01 -0.01 -0.07 0.01 -0.06 2 1 -0.05 0.09 -0.01 -0.07 0.09 -0.06 -0.03 0.01 -0.04 3 6 -0.06 -0.03 -0.06 -0.03 0.01 -0.01 0.07 0.01 0.06 4 1 -0.05 -0.09 -0.01 -0.07 -0.09 -0.06 0.03 0.01 0.04 5 6 0.15 0.01 0.23 0.12 0.13 0.17 0.21 0.13 0.34 6 1 -0.19 0.05 -0.34 0.04 0.10 0.12 -0.11 0.15 -0.08 7 6 0.15 -0.01 0.23 0.12 -0.13 0.17 -0.21 0.14 -0.34 8 1 -0.19 -0.05 -0.34 0.04 -0.10 0.12 0.11 0.15 0.08 9 6 -0.05 -0.24 -0.11 -0.07 0.43 -0.17 0.14 -0.19 0.31 10 6 -0.05 0.24 -0.11 -0.07 -0.43 -0.17 -0.14 -0.19 -0.31 11 6 0.01 -0.06 0.00 -0.01 -0.33 0.03 -0.02 -0.01 0.00 12 6 0.01 0.06 0.00 -0.01 0.33 0.03 0.02 0.00 0.00 13 1 -0.13 0.15 -0.32 -0.02 0.02 0.06 0.04 0.30 0.00 14 1 -0.13 -0.15 -0.32 -0.02 -0.02 0.06 -0.04 0.30 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 20 1 -0.10 -0.13 -0.07 -0.10 -0.08 -0.03 0.14 0.05 0.04 21 1 -0.10 0.13 -0.07 -0.10 0.08 -0.03 -0.14 0.05 -0.04 22 1 -0.01 0.01 -0.04 -0.04 0.05 -0.21 -0.05 0.01 0.04 23 1 -0.01 -0.01 -0.04 -0.04 -0.05 -0.21 0.05 0.01 -0.04 52 53 54 A A A Frequencies -- 2099.4184 2175.8514 2985.5555 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1690 35.9204 5.7043 IR Inten -- 616.7514 199.8115 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 -0.04 0.00 0.05 2 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 -0.20 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.05 4 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 0.20 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.03 -0.04 0.03 -0.06 -0.01 -0.04 0.00 0.00 0.00 12 6 -0.03 -0.04 -0.03 -0.06 0.01 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.27 0.49 0.17 0.24 0.53 0.15 0.00 0.00 0.00 16 6 -0.27 0.49 -0.17 0.24 -0.53 0.15 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 8 -0.15 -0.34 -0.10 -0.14 -0.31 -0.09 0.00 0.00 0.00 19 8 0.15 -0.34 0.10 -0.14 0.31 -0.09 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 22 1 0.00 0.02 0.03 -0.02 0.07 -0.03 0.00 0.00 0.00 23 1 0.00 0.02 -0.03 -0.02 -0.07 -0.03 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3008.0725 3078.3752 3079.2659 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8248 5.8568 5.8770 IR Inten -- 11.2899 6.3369 2.0313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 -0.02 -0.02 -0.03 0.02 0.03 0.03 2 1 0.51 0.20 -0.21 0.35 0.12 -0.17 -0.35 -0.12 0.17 3 6 -0.04 0.00 0.05 -0.02 0.02 -0.03 -0.02 0.03 -0.03 4 1 0.51 -0.20 -0.21 0.33 -0.11 -0.16 0.37 -0.13 -0.18 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.14 -0.36 -0.04 -0.19 0.54 -0.04 -0.19 0.55 21 1 0.00 -0.14 -0.36 -0.04 0.20 0.56 0.04 -0.18 -0.52 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3164.4692 3165.4360 3179.4982 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3636 6.3609 6.4200 IR Inten -- 49.6416 10.5141 46.0736 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 6 1 -0.10 0.68 0.07 0.09 -0.66 -0.07 -0.02 0.16 0.02 7 6 -0.01 -0.05 0.01 -0.01 -0.05 0.01 0.00 -0.01 0.00 8 1 0.09 0.67 -0.07 0.10 0.67 -0.07 0.02 0.16 -0.02 9 6 0.01 0.01 0.01 0.01 0.00 0.01 -0.02 -0.03 -0.04 10 6 -0.01 0.01 -0.01 0.01 0.00 0.01 0.02 -0.03 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.08 -0.12 -0.08 -0.10 -0.14 0.31 0.34 0.51 14 1 0.07 -0.08 0.12 -0.08 0.10 -0.14 -0.31 0.35 -0.51 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.8690 3220.1753 3226.9852 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5155 6.6018 6.6719 IR Inten -- 73.8517 52.8198 86.2551 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 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.03 -0.18 -0.02 0.00 -0.02 0.00 0.00 -0.02 0.00 7 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.03 0.18 -0.02 0.00 -0.02 0.00 0.00 0.02 0.00 9 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 0.04 0.04 0.02 0.04 0.04 12 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.02 -0.04 0.04 13 1 0.30 0.34 0.50 0.00 0.00 0.00 0.01 0.01 0.02 14 1 0.30 -0.34 0.50 0.00 0.00 0.00 0.01 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.02 0.02 0.28 -0.42 0.50 -0.27 0.42 -0.50 23 1 0.01 0.02 0.02 -0.27 -0.42 -0.50 -0.27 -0.42 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 1434.802762103.159892772.38587 X 0.99984 -0.00003 0.01763 Y 0.00003 1.00000 0.00001 Z -0.01763 -0.00001 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06037 0.04118 0.03124 Rotational constants (GHZ): 1.25783 0.85811 0.65097 1 imaginary frequencies ignored. Zero-point vibrational energy 485717.0 (Joules/Mol) 116.08915 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.73 160.73 163.38 239.23 270.59 (Kelvin) 319.07 347.36 489.65 564.41 643.86 708.38 790.84 839.09 864.10 975.23 1004.80 1053.63 1112.67 1151.50 1153.63 1265.64 1288.91 1401.37 1411.09 1414.19 1431.80 1523.27 1525.70 1541.54 1574.13 1582.04 1582.26 1676.85 1684.43 1700.68 1728.76 1732.47 1739.58 1784.68 1879.87 1921.75 2001.96 2002.18 2019.84 2026.10 2073.89 2129.47 2222.91 2406.43 2439.33 3020.59 3130.56 4295.54 4327.94 4429.09 4430.37 4552.96 4554.35 4574.58 4589.50 4633.11 4642.91 Zero-point correction= 0.185000 (Hartree/Particle) Thermal correction to Energy= 0.195190 Thermal correction to Enthalpy= 0.196134 Thermal correction to Gibbs Free Energy= 0.148854 Sum of electronic and zero-point Energies= 0.133495 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144629 Sum of electronic and thermal Free Energies= 0.097350 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.483 39.446 99.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.484 27.566 Vibration 1 0.597 1.972 4.381 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.477 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 0.678 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 0.340359D-68 -68.468063 -157.653540 Total V=0 0.422451D+17 16.625776 38.282264 Vib (Bot) 0.351979D-82 -82.453484 -189.856163 Vib (Bot) 1 0.331017D+01 0.519851 1.197000 Vib (Bot) 2 0.183273D+01 0.263099 0.605808 Vib (Bot) 3 0.180223D+01 0.255811 0.589026 Vib (Bot) 4 0.121346D+01 0.084027 0.193480 Vib (Bot) 5 0.106492D+01 0.027316 0.062898 Vib (Bot) 6 0.891287D+00 -0.049982 -0.115089 Vib (Bot) 7 0.811656D+00 -0.090628 -0.208679 Vib (Bot) 8 0.545504D+00 -0.263202 -0.606045 Vib (Bot) 9 0.456900D+00 -0.340179 -0.783291 Vib (Bot) 10 0.383980D+00 -0.415691 -0.957164 Vib (Bot) 11 0.336072D+00 -0.473568 -1.090430 Vib (Bot) 12 0.285600D+00 -0.544241 -1.253162 Vib (Bot) 13 0.260449D+00 -0.584277 -1.345347 Vib (Bot) 14 0.248477D+00 -0.604714 -1.392406 Vib (V=0) 0.436873D+03 2.640355 6.079641 Vib (V=0) 1 0.384772D+01 0.585204 1.347481 Vib (V=0) 2 0.239971D+01 0.380159 0.875349 Vib (V=0) 3 0.237031D+01 0.374804 0.863019 Vib (V=0) 4 0.181244D+01 0.258263 0.594674 Vib (V=0) 5 0.167646D+01 0.224392 0.516683 Vib (V=0) 6 0.152196D+01 0.182402 0.419996 Vib (V=0) 7 0.145330D+01 0.162356 0.373838 Vib (V=0) 8 0.123998D+01 0.093416 0.215098 Vib (V=0) 9 0.117732D+01 0.070893 0.163238 Vib (V=0) 10 0.113043D+01 0.053243 0.122597 Vib (V=0) 11 0.110245D+01 0.042358 0.097534 Vib (V=0) 12 0.107582D+01 0.031739 0.073082 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 0.103539D+07 6.015105 13.850292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020108 0.000004612 -0.000001997 2 1 -0.000001626 0.000004659 0.000000294 3 6 0.000005614 -0.000009697 -0.000000278 4 1 0.000002878 -0.000004988 -0.000000784 5 6 -0.000002434 -0.000013342 0.000000786 6 1 0.000003766 -0.000004303 0.000002109 7 6 -0.000004518 0.000013054 -0.000008799 8 1 0.000016313 -0.000010673 -0.000000668 9 6 -0.000009763 0.000024214 0.000008405 10 6 -0.000023831 -0.000007551 0.000001383 11 6 -0.000015624 0.000000059 -0.000000016 12 6 0.000012802 -0.000022991 -0.000017149 13 1 -0.000003493 0.000000028 -0.000001515 14 1 0.000002140 0.000006136 0.000001250 15 6 0.000003083 0.000004013 0.000004813 16 6 -0.000001783 -0.000028106 -0.000014223 17 8 -0.000022758 -0.000003104 0.000015418 18 8 0.000021142 0.000059502 0.000010162 19 8 -0.000001689 -0.000010255 0.000001165 20 1 -0.000001041 0.000002937 0.000002613 21 1 0.000000555 -0.000001418 -0.000006483 22 1 -0.000001003 -0.000004103 0.000003303 23 1 0.000001159 0.000001315 0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059502 RMS 0.000012191 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062035 RMS 0.000008796 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 --- -0.06634 0.00127 0.00420 0.00818 0.00874 Eigenvalues --- 0.01084 0.01171 0.01252 0.01808 0.01833 Eigenvalues --- 0.02287 0.02375 0.02496 0.03112 0.03415 Eigenvalues --- 0.03425 0.03521 0.03707 0.03752 0.03844 Eigenvalues --- 0.03868 0.04382 0.04923 0.04969 0.05169 Eigenvalues --- 0.05805 0.07199 0.07236 0.07874 0.07963 Eigenvalues --- 0.08726 0.10412 0.11072 0.11132 0.11743 Eigenvalues --- 0.13289 0.14513 0.16725 0.17271 0.25173 Eigenvalues --- 0.30783 0.31501 0.31748 0.32144 0.33628 Eigenvalues --- 0.34565 0.35180 0.35263 0.35501 0.36198 Eigenvalues --- 0.37234 0.37826 0.38943 0.39524 0.40348 Eigenvalues --- 0.40587 0.44246 0.49749 0.53873 0.60806 Eigenvalues --- 0.67291 1.17472 1.18366 Eigenvectors required to have negative eigenvalues: R13 R10 R17 D69 D67 1 -0.57045 -0.57036 0.14524 0.13517 -0.13511 R14 R12 R9 D43 D28 1 -0.12682 0.12594 0.12593 0.11276 -0.11274 Angle between quadratic step and forces= 82.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047838 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12804 0.00000 0.00000 0.00001 0.00001 2.12805 R2 2.87803 -0.00001 0.00000 -0.00004 -0.00004 2.87799 R3 2.81666 0.00002 0.00000 0.00004 0.00004 2.81670 R4 2.12110 0.00000 0.00000 -0.00002 -0.00002 2.12108 R5 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 R6 2.81668 0.00001 0.00000 0.00002 0.00002 2.81670 R7 2.12108 0.00000 0.00000 0.00001 0.00001 2.12109 R8 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R9 2.63245 0.00002 0.00000 0.00003 0.00003 2.63249 R10 4.08644 0.00000 0.00000 -0.00012 -0.00012 4.08632 R11 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 R12 2.63248 0.00002 0.00000 0.00001 0.00001 2.63249 R13 4.08620 0.00000 0.00000 0.00012 0.00012 4.08632 R14 2.64036 0.00002 0.00000 0.00004 0.00004 2.64040 R15 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 R16 2.07990 0.00000 0.00000 -0.00001 -0.00001 2.07989 R17 2.66166 0.00001 0.00000 0.00000 0.00000 2.66166 R18 2.81428 -0.00001 0.00000 -0.00004 -0.00004 2.81424 R19 2.06533 0.00000 0.00000 0.00001 0.00001 2.06534 R20 2.81416 0.00003 0.00000 0.00008 0.00008 2.81424 R21 2.06534 0.00000 0.00000 -0.00001 -0.00001 2.06534 R22 2.66249 0.00004 0.00000 0.00006 0.00006 2.66255 R23 2.30650 0.00006 0.00000 0.00004 0.00004 2.30654 R24 2.66249 0.00003 0.00000 0.00007 0.00007 2.66255 R25 2.30654 0.00001 0.00000 0.00000 0.00000 2.30654 A1 1.90380 0.00000 0.00000 -0.00003 -0.00003 1.90377 A2 1.87555 0.00000 0.00000 -0.00009 -0.00009 1.87546 A3 1.85769 0.00000 0.00000 0.00001 0.00001 1.85771 A4 1.98199 0.00000 0.00000 0.00000 0.00000 1.98199 A5 1.91886 0.00000 0.00000 0.00004 0.00004 1.91890 A6 1.92124 0.00000 0.00000 0.00006 0.00006 1.92130 A7 1.90379 0.00000 0.00000 -0.00002 -0.00002 1.90377 A8 1.98199 0.00000 0.00000 0.00001 0.00001 1.98199 A9 1.91886 0.00000 0.00000 0.00003 0.00003 1.91890 A10 1.87538 0.00000 0.00000 0.00008 0.00008 1.87546 A11 1.85774 0.00000 0.00000 -0.00004 -0.00004 1.85771 A12 1.92137 0.00000 0.00000 -0.00007 -0.00007 1.92130 A13 2.02908 0.00000 0.00000 -0.00001 -0.00001 2.02907 A14 2.09313 0.00000 0.00000 -0.00010 -0.00010 2.09302 A15 1.65505 0.00000 0.00000 0.00016 0.00016 1.65520 A16 2.09385 0.00000 0.00000 0.00006 0.00006 2.09392 A17 1.71119 0.00000 0.00000 -0.00010 -0.00010 1.71110 A18 1.68856 0.00000 0.00000 0.00005 0.00005 1.68861 A19 2.02926 -0.00001 0.00000 -0.00019 -0.00019 2.02907 A20 2.09288 0.00001 0.00000 0.00015 0.00015 2.09303 A21 1.65535 0.00000 0.00000 -0.00015 -0.00015 1.65520 A22 2.09377 0.00001 0.00000 0.00015 0.00015 2.09392 A23 1.71113 0.00000 0.00000 -0.00004 -0.00004 1.71110 A24 1.68872 0.00000 0.00000 -0.00011 -0.00011 1.68861 A25 2.06327 -0.00001 0.00000 -0.00001 -0.00001 2.06326 A26 2.10713 0.00001 0.00000 0.00003 0.00003 2.10716 A27 2.10014 0.00000 0.00000 -0.00002 -0.00002 2.10013 A28 2.06328 0.00000 0.00000 -0.00002 -0.00002 2.06326 A29 2.10709 0.00001 0.00000 0.00007 0.00007 2.10716 A30 2.10018 0.00000 0.00000 -0.00006 -0.00006 2.10013 A31 1.87752 0.00000 0.00000 0.00005 0.00005 1.87757 A32 1.74577 0.00000 0.00000 -0.00005 -0.00005 1.74572 A33 1.54666 0.00000 0.00000 0.00005 0.00005 1.54671 A34 1.86745 0.00001 0.00000 0.00003 0.00003 1.86748 A35 2.20178 -0.00001 0.00000 -0.00007 -0.00007 2.20170 A36 2.10327 0.00000 0.00000 0.00001 0.00001 2.10329 A37 1.87762 0.00000 0.00000 -0.00005 -0.00005 1.87757 A38 1.74557 -0.00001 0.00000 0.00014 0.00014 1.74572 A39 1.54672 0.00000 0.00000 -0.00001 -0.00001 1.54671 A40 1.86746 0.00001 0.00000 0.00002 0.00002 1.86748 A41 2.20172 -0.00001 0.00000 -0.00002 -0.00002 2.20170 A42 2.10332 0.00000 0.00000 -0.00004 -0.00004 2.10329 A43 1.90277 -0.00002 0.00000 -0.00005 -0.00005 1.90272 A44 2.35207 -0.00001 0.00000 -0.00004 -0.00004 2.35203 A45 2.02830 0.00003 0.00000 0.00009 0.00009 2.02839 A46 1.90273 0.00000 0.00000 -0.00001 -0.00001 1.90272 A47 2.35205 -0.00001 0.00000 -0.00001 -0.00001 2.35203 A48 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A49 1.88432 0.00000 0.00000 0.00001 0.00001 1.88433 D1 0.00127 0.00000 0.00000 -0.00127 -0.00127 0.00000 D2 2.09221 0.00000 0.00000 -0.00118 -0.00118 2.09103 D3 -2.02967 0.00000 0.00000 -0.00124 -0.00124 -2.03091 D4 -2.08989 0.00000 0.00000 -0.00114 -0.00114 -2.09103 D5 0.00104 0.00000 0.00000 -0.00105 -0.00105 0.00000 D6 2.16235 0.00000 0.00000 -0.00111 -0.00111 2.16125 D7 2.03216 0.00000 0.00000 -0.00125 -0.00125 2.03091 D8 -2.16009 0.00000 0.00000 -0.00115 -0.00115 -2.16125 D9 0.00122 0.00000 0.00000 -0.00122 -0.00122 0.00000 D10 1.21059 0.00000 0.00000 0.00076 0.00076 1.21134 D11 -1.54570 0.00000 0.00000 0.00086 0.00086 -1.54484 D12 2.98095 0.00000 0.00000 0.00073 0.00073 2.98168 D13 -2.96546 0.00000 0.00000 0.00066 0.00066 -2.96480 D14 0.56144 0.00000 0.00000 0.00076 0.00076 0.56220 D15 -1.19509 0.00000 0.00000 0.00063 0.00063 -1.19446 D16 -0.80562 0.00000 0.00000 0.00076 0.00076 -0.80486 D17 2.72128 0.00000 0.00000 0.00086 0.00086 2.72214 D18 0.96475 0.00000 0.00000 0.00073 0.00073 0.96548 D19 2.96433 0.00000 0.00000 0.00047 0.00047 2.96480 D20 -0.56301 0.00000 0.00000 0.00081 0.00081 -0.56220 D21 1.19383 0.00000 0.00000 0.00062 0.00062 1.19446 D22 -1.21185 0.00000 0.00000 0.00051 0.00051 -1.21134 D23 1.54400 0.00000 0.00000 0.00084 0.00084 1.54484 D24 -2.98234 0.00000 0.00000 0.00066 0.00066 -2.98168 D25 0.80438 0.00000 0.00000 0.00047 0.00047 0.80486 D26 -2.72295 0.00000 0.00000 0.00081 0.00081 -2.72214 D27 -0.96611 0.00000 0.00000 0.00063 0.00063 -0.96548 D28 -0.58767 0.00000 0.00000 -0.00010 -0.00010 -0.58778 D29 2.72349 0.00000 0.00000 -0.00010 -0.00010 2.72339 D30 2.95356 0.00000 0.00000 0.00002 0.00002 2.95357 D31 -0.01847 0.00000 0.00000 0.00002 0.00002 -0.01845 D32 1.14978 0.00000 0.00000 0.00008 0.00008 1.14986 D33 -1.82225 0.00000 0.00000 0.00008 0.00008 -1.82216 D34 1.10641 -0.00001 0.00000 0.00033 0.00033 1.10674 D35 3.05340 0.00000 0.00000 0.00035 0.00035 3.05374 D36 -1.12215 0.00000 0.00000 0.00037 0.00037 -1.12178 D37 -3.12761 -0.00001 0.00000 0.00033 0.00033 -3.12728 D38 -1.18063 0.00000 0.00000 0.00036 0.00036 -1.18027 D39 0.92701 0.00000 0.00000 0.00038 0.00038 0.92739 D40 -1.00441 -0.00001 0.00000 0.00039 0.00039 -1.00402 D41 0.94257 0.00000 0.00000 0.00041 0.00041 0.94299 D42 3.05021 0.00000 0.00000 0.00043 0.00043 3.05064 D43 0.58794 0.00000 0.00000 -0.00016 -0.00016 0.58778 D44 -2.72323 0.00000 0.00000 -0.00015 -0.00015 -2.72339 D45 -2.95369 0.00000 0.00000 0.00011 0.00011 -2.95357 D46 0.01833 0.00000 0.00000 0.00012 0.00012 0.01845 D47 -1.14990 0.00000 0.00000 0.00004 0.00004 -1.14986 D48 1.82211 0.00000 0.00000 0.00005 0.00005 1.82216 D49 -1.10707 0.00000 0.00000 0.00034 0.00034 -1.10674 D50 -3.05402 -0.00001 0.00000 0.00028 0.00028 -3.05374 D51 1.12148 -0.00001 0.00000 0.00030 0.00030 1.12178 D52 3.12671 0.00001 0.00000 0.00056 0.00056 3.12728 D53 1.17977 0.00000 0.00000 0.00050 0.00050 1.18027 D54 -0.92792 0.00001 0.00000 0.00053 0.00053 -0.92739 D55 1.00358 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 15:11:58 2015.