Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9980. 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)\Exo product_opt freq TS_5.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 -0.12921 -0.12848 -0.56955 H -0.56948 -0.13935 -1.54472 C 0.61567 0.98663 -0.45675 H 0.55191 1.55529 -1.36088 C -1.31751 -0.28825 0.52565 H -1.86897 -1.19329 0.37833 C 0.08742 1.79662 0.68631 H 0.72972 2.62681 0.89402 C -1.2701 2.27663 0.14013 C -2.14288 0.94887 0.12581 C -0.68518 -0.34053 2.63217 C 0.07354 0.68432 2.58436 H -1.23085 2.78535 -0.80038 H -2.49538 0.78457 -0.87101 C 1.21283 0.44429 2.53332 C -0.1195 -1.34821 2.67929 O 1.28591 -0.99886 2.63785 O 2.19546 1.21625 2.68199 O -0.55776 -2.4879 2.98363 H 1.63515 0.72127 -0.26929 H 0.52025 -0.97455 -0.48421 H -1.49934 -0.25468 3.32113 H -0.13192 1.34376 3.40157 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) 1.1566 calculate D2E/DX2 analytically ! ! R19 R(11,22) 1.07 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.1654 calculate D2E/DX2 analytically ! ! R21 R(12,23) 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) 1.4488 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) 101.5537 calculate D2E/DX2 analytically ! ! A33 A(5,11,22) 113.3232 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 114.2353 calculate D2E/DX2 analytically ! ! A35 A(12,11,22) 114.3376 calculate D2E/DX2 analytically ! ! A36 A(16,11,22) 114.5716 calculate D2E/DX2 analytically ! ! A37 A(7,12,11) 116.2408 calculate D2E/DX2 analytically ! ! A38 A(7,12,15) 93.4498 calculate D2E/DX2 analytically ! ! A39 A(7,12,23) 110.398 calculate D2E/DX2 analytically ! ! A40 A(11,12,15) 114.6757 calculate D2E/DX2 analytically ! ! A41 A(11,12,23) 110.6218 calculate D2E/DX2 analytically ! ! A42 A(15,12,23) 110.3709 calculate D2E/DX2 analytically ! ! A43 A(12,15,17) 104.5551 calculate D2E/DX2 analytically ! ! A44 A(12,15,18) 129.1851 calculate D2E/DX2 analytically ! ! A45 A(17,15,18) 124.2738 calculate D2E/DX2 analytically ! ! A46 A(11,16,17) 105.2599 calculate D2E/DX2 analytically ! ! A47 A(11,16,19) 128.9466 calculate D2E/DX2 analytically ! ! A48 A(17,16,19) 124.2738 calculate D2E/DX2 analytically ! ! A49 A(15,17,16) 101.1473 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) -67.8309 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,22) 168.7789 calculate D2E/DX2 analytically ! ! D37 D(6,5,11,12) 172.301 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,16) 55.834 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,22) -67.5561 calculate D2E/DX2 analytically ! ! D40 D(10,5,11,12) -64.6809 calculate D2E/DX2 analytically ! ! D41 D(10,5,11,16) 178.8522 calculate D2E/DX2 analytically ! ! D42 D(10,5,11,22) 55.462 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) 56.1145 calculate D2E/DX2 analytically ! ! D51 D(3,7,12,23) 169.3477 calculate D2E/DX2 analytically ! ! D52 D(8,7,12,11) 176.6763 calculate D2E/DX2 analytically ! ! D53 D(8,7,12,15) -63.5873 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,23) 49.6459 calculate D2E/DX2 analytically ! ! D55 D(9,7,12,11) 54.4999 calculate D2E/DX2 analytically ! ! D56 D(9,7,12,15) 174.2363 calculate D2E/DX2 analytically ! ! D57 D(9,7,12,23) -72.5305 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) -102.5119 calculate D2E/DX2 analytically ! ! D64 D(5,11,12,23) 131.8833 calculate D2E/DX2 analytically ! ! D65 D(16,11,12,7) 110.8476 calculate D2E/DX2 analytically ! ! D66 D(16,11,12,15) 3.3715 calculate D2E/DX2 analytically ! ! D67 D(16,11,12,23) -122.2333 calculate D2E/DX2 analytically ! ! D68 D(22,11,12,7) -114.3949 calculate D2E/DX2 analytically ! ! D69 D(22,11,12,15) 138.1291 calculate D2E/DX2 analytically ! ! D70 D(22,11,12,23) 12.5243 calculate D2E/DX2 analytically ! ! D71 D(5,11,16,17) 101.7816 calculate D2E/DX2 analytically ! ! D72 D(5,11,16,19) -92.0376 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,17) -1.0331 calculate D2E/DX2 analytically ! ! D74 D(12,11,16,19) 165.1476 calculate D2E/DX2 analytically ! ! D75 D(22,11,16,17) -135.6832 calculate D2E/DX2 analytically ! ! D76 D(22,11,16,19) 30.4976 calculate D2E/DX2 analytically ! ! D77 D(7,12,15,17) -124.7307 calculate D2E/DX2 analytically ! ! D78 D(7,12,15,18) 71.0568 calculate D2E/DX2 analytically ! ! D79 D(11,12,15,17) -3.7228 calculate D2E/DX2 analytically ! ! D80 D(11,12,15,18) -167.9353 calculate D2E/DX2 analytically ! ! D81 D(23,12,15,17) 122.0127 calculate D2E/DX2 analytically ! ! D82 D(23,12,15,18) -42.1999 calculate D2E/DX2 analytically ! ! D83 D(12,15,17,16) 2.8204 calculate D2E/DX2 analytically ! ! D84 D(18,15,17,16) 168.0351 calculate D2E/DX2 analytically ! ! D85 D(11,16,17,15) -1.0265 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,15) -168.0351 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 -0.129206 -0.128480 -0.569552 2 1 0 -0.569477 -0.139347 -1.544715 3 6 0 0.615666 0.986627 -0.456748 4 1 0 0.551909 1.555286 -1.360884 5 6 0 -1.317507 -0.288255 0.525655 6 1 0 -1.868974 -1.193285 0.378332 7 6 0 0.087420 1.796621 0.686313 8 1 0 0.729716 2.626809 0.894023 9 6 0 -1.270104 2.276634 0.140131 10 6 0 -2.142878 0.948874 0.125812 11 6 0 -0.685175 -0.340530 2.632174 12 6 0 0.073538 0.684323 2.584365 13 1 0 -1.230848 2.785349 -0.800384 14 1 0 -2.495378 0.784566 -0.871006 15 6 0 1.212833 0.444293 2.533320 16 6 0 -0.119503 -1.348215 2.679288 17 8 0 1.285913 -0.998860 2.637854 18 8 0 2.195458 1.216248 2.681993 19 8 0 -0.557761 -2.487897 2.983630 20 1 0 1.635149 0.721274 -0.269286 21 1 0 0.520247 -0.974545 -0.484207 22 1 0 -1.499342 -0.254685 3.321132 23 1 0 -0.131920 1.343762 3.401572 --------------------------------------------------------------------- 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 3.428842 4.488612 3.096973 4.103163 3.312094 16 C 3.470276 4.416565 3.978276 5.020369 2.682697 17 O 3.612143 4.655655 3.737372 4.801284 3.426972 18 O 4.217215 5.229490 3.521386 4.377334 4.387966 19 O 4.286679 5.101151 5.028464 6.037673 3.384861 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 4.126818 4.955242 4.504053 5.422628 2.801586 23 H 4.235248 5.182357 3.946272 4.815947 3.512833 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 4.101606 2.550839 2.772016 3.905100 4.160709 16 C 2.894659 3.728908 4.439500 4.572825 3.986340 17 O 3.885428 3.613808 4.061500 4.847753 4.675535 18 O 5.256645 2.960303 2.708306 4.426692 5.042491 19 O 3.191062 4.904184 5.673119 5.594075 4.742480 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 3.110895 3.697018 4.377507 4.071718 3.474588 23 H 4.312070 2.761489 2.945577 3.578087 3.863999 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 2.056248 1.165424 4.750337 5.045400 0.000000 16 C 1.156561 2.043889 5.516299 4.774739 2.238193 17 O 2.078128 2.075046 5.698754 5.458102 1.448778 18 O 3.274766 2.189754 5.131140 5.900347 1.258400 19 O 2.179665 3.258977 6.525254 5.414942 3.454783 20 H 3.863910 3.253201 3.571612 4.174606 2.847748 21 H 3.401007 3.516749 4.159700 3.512561 3.405620 22 H 1.070000 1.974466 5.128429 4.432398 2.909487 23 H 1.932590 1.070000 4.576270 4.914627 1.836100 16 17 18 19 20 16 C 0.000000 17 O 1.448778 0.000000 18 O 3.454783 2.394979 0.000000 19 O 1.258400 2.394979 4.625137 0.000000 20 H 4.006953 3.395922 3.044501 5.068441 0.000000 21 H 3.249094 3.214670 4.198896 3.934238 2.040833 22 H 1.873960 2.962822 4.027865 2.446982 4.865042 23 H 2.787218 2.842778 2.439414 3.877838 4.121312 21 22 23 21 H 0.000000 22 H 4.367785 0.000000 23 H 4.571558 2.105077 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.385900 -0.608472 1.351349 2 1 0 2.265988 -1.106158 1.701569 3 6 0 1.696130 0.680005 1.117671 4 1 0 2.731089 0.845938 1.332676 5 6 0 0.811721 -1.431162 0.074413 6 1 0 0.586882 -2.445788 0.329132 7 6 0 1.426809 0.979001 -0.324477 8 1 0 1.535668 2.024647 -0.523664 9 6 0 2.528341 0.168246 -1.032223 10 6 0 2.062044 -1.335826 -0.819569 11 6 0 -1.035086 -0.645140 -0.826403 12 6 0 -0.655533 0.570595 -0.905042 13 1 0 3.526632 0.368196 -0.703081 14 1 0 2.846472 -1.867910 -0.323121 15 6 0 -1.095817 1.271780 -0.084858 16 6 0 -1.806179 -0.848517 0.011265 17 8 0 -2.005200 0.429109 0.664733 18 8 0 -1.077156 2.528333 -0.019313 19 8 0 -2.545090 -1.853175 0.179321 20 1 0 1.093951 1.313131 1.735272 21 1 0 0.650216 -0.639846 2.127676 22 1 0 -1.271920 -1.094934 -1.767941 23 1 0 -0.855398 0.965522 -1.879202 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2977509 0.8156317 0.6316482 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 470.7418936295 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) = 0.628770512594 A.U. after 18 cycles NFock= 17 Conv=0.42D-08 -V/T= 1.0133 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=1.34D-02 Max=1.09D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.93D-03 Max=2.99D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=7.36D-04 Max=8.40D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.83D-04 Max=2.16D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=5.30D-05 Max=6.50D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=1.35D-05 Max=2.22D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=3.67D-06 Max=4.78D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=7.72D-07 Max=8.49D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 60 RMS=1.52D-07 Max=1.55D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 30 RMS=3.74D-08 Max=4.34D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=6.81D-09 Max=6.87D-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 -- -1.70469 -1.49899 -1.43978 -1.35502 -1.27960 Alpha occ. eigenvalues -- -1.17324 -1.15208 -1.07116 -0.89683 -0.84054 Alpha occ. eigenvalues -- -0.83088 -0.79915 -0.71948 -0.70477 -0.67374 Alpha occ. eigenvalues -- -0.65365 -0.63091 -0.60773 -0.59316 -0.58197 Alpha occ. eigenvalues -- -0.56055 -0.53139 -0.51481 -0.51259 -0.50533 Alpha occ. eigenvalues -- -0.48785 -0.47807 -0.46002 -0.44671 -0.43005 Alpha occ. eigenvalues -- -0.42083 -0.41397 -0.35831 -0.35118 Alpha virt. eigenvalues -- -0.07701 -0.06187 -0.03955 0.03993 0.05256 Alpha virt. eigenvalues -- 0.07407 0.08500 0.09518 0.10408 0.11028 Alpha virt. eigenvalues -- 0.11186 0.11596 0.11881 0.11961 0.12996 Alpha virt. eigenvalues -- 0.13299 0.13787 0.13800 0.14406 0.14761 Alpha virt. eigenvalues -- 0.14992 0.15610 0.15852 0.16097 0.16221 Alpha virt. eigenvalues -- 0.18909 0.22371 0.22778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174193 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.901275 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171462 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897853 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.977315 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865204 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 4.017882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870270 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165504 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.189490 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.222343 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.209937 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 0.830062 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853133 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.664834 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.665273 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.286987 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.309850 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 6.298846 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.875807 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.886209 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.833762 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.832510 Mulliken charges: 1 1 C -0.174193 2 H 0.098725 3 C -0.171462 4 H 0.102147 5 C 0.022685 6 H 0.134796 7 C -0.017882 8 H 0.129730 9 C -0.165504 10 C -0.189490 11 C -0.222343 12 C -0.209937 13 H 0.169938 14 H 0.146867 15 C 0.335166 16 C 0.334727 17 O -0.286987 18 O -0.309850 19 O -0.298846 20 H 0.124193 21 H 0.113791 22 H 0.166238 23 H 0.167490 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038323 3 C 0.054878 5 C 0.157481 7 C 0.111849 9 C 0.004433 10 C -0.042624 11 C -0.056105 12 C -0.042447 15 C 0.335166 16 C 0.334727 17 O -0.286987 18 O -0.309850 19 O -0.298846 APT charges: 1 1 C -0.174193 2 H 0.098725 3 C -0.171462 4 H 0.102147 5 C 0.022685 6 H 0.134796 7 C -0.017882 8 H 0.129730 9 C -0.165504 10 C -0.189490 11 C -0.222343 12 C -0.209937 13 H 0.169938 14 H 0.146867 15 C 0.335166 16 C 0.334727 17 O -0.286987 18 O -0.309850 19 O -0.298846 20 H 0.124193 21 H 0.113791 22 H 0.166238 23 H 0.167490 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.038323 3 C 0.054878 5 C 0.157481 7 C 0.111849 9 C 0.004433 10 C -0.042624 11 C -0.056105 12 C -0.042447 15 C 0.335166 16 C 0.334727 17 O -0.286987 18 O -0.309850 19 O -0.298846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.9393 Y= -1.3420 Z= -0.0388 Tot= 7.0680 N-N= 4.707418936295D+02 E-N=-8.417355861129D+02 KE=-4.713257421997D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.381 16.467 116.456 3.890 -4.465 51.465 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 -0.112374703 -0.155489048 0.043922622 2 1 -0.029370909 -0.013679915 -0.034806409 3 6 0.069416328 0.110500247 0.057401101 4 1 0.007549166 0.033096435 -0.035040927 5 6 -0.014281875 0.059716703 -0.027552758 6 1 -0.005104212 -0.023355334 0.013959900 7 6 -0.051762910 0.061281490 0.009886241 8 1 0.017609951 0.013988913 0.026373627 9 6 -0.036611957 -0.204537604 0.033241963 10 6 0.151652169 0.094511674 0.017097693 11 6 -0.481719653 0.270389985 -0.094361433 12 6 -0.361448593 0.391101965 -0.050748278 13 1 -0.015006885 0.032788503 0.002749537 14 1 -0.043645743 0.001076604 -0.006769512 15 6 0.557189579 -0.059981109 -0.000520000 16 6 0.229944244 -0.529381540 0.042972376 17 8 0.075297007 -0.056054709 -0.009090677 18 8 0.011693236 -0.046428403 -0.015273037 19 8 0.046776373 0.000584342 -0.016822544 20 1 0.048219116 -0.000469714 0.007515620 21 1 0.015528838 -0.044616531 0.004846011 22 1 -0.057119984 0.006141387 0.010540548 23 1 -0.022428581 0.058815659 0.020478337 ------------------------------------------------------------------- Cartesian Forces: Max 0.557189579 RMS 0.144065633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.590401128 RMS 0.076559941 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 --- -0.03486 -0.00074 0.00143 0.00308 0.00713 Eigenvalues --- 0.01268 0.01462 0.01511 0.01565 0.01862 Eigenvalues --- 0.02389 0.02472 0.02662 0.03069 0.03143 Eigenvalues --- 0.03395 0.03544 0.03726 0.03917 0.04133 Eigenvalues --- 0.04587 0.04652 0.04878 0.05334 0.05769 Eigenvalues --- 0.06100 0.06454 0.06916 0.07875 0.08151 Eigenvalues --- 0.08685 0.08826 0.10369 0.11175 0.12924 Eigenvalues --- 0.13472 0.15014 0.16788 0.17216 0.18776 Eigenvalues --- 0.19454 0.23277 0.24354 0.26587 0.31485 Eigenvalues --- 0.39242 0.39856 0.40042 0.40190 0.40590 Eigenvalues --- 0.40982 0.42340 0.42392 0.43178 0.44112 Eigenvalues --- 0.49981 0.51145 0.81096 0.94955 0.95187 Eigenvalues --- 0.97287 1.44732 1.65089 Eigenvectors required to have negative eigenvalues: R10 R13 D65 D63 A32 1 -0.50352 -0.46388 0.27503 -0.23318 0.20738 A38 D67 D69 D71 D72 1 0.20104 0.18193 -0.14437 0.14040 0.11942 RFO step: Lambda0=5.524327797D-02 Lambda=-5.32803523D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.04765150 RMS(Int)= 0.00184831 Iteration 2 RMS(Cart)= 0.00269487 RMS(Int)= 0.00058951 Iteration 3 RMS(Cart)= 0.00000573 RMS(Int)= 0.00058949 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058949 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.04395 0.00000 0.01675 0.01675 2.03875 R2 2.54308 0.19156 0.00000 0.05408 0.05427 2.59735 R3 3.06873 -0.04541 0.00000 -0.02783 -0.02800 3.04073 R4 2.02201 0.04509 0.00000 0.01680 0.01680 2.03881 R5 2.02201 0.04675 0.00000 0.01769 0.01769 2.03969 R6 2.82937 0.00982 0.00000 -0.00429 -0.00396 2.82541 R7 2.02201 0.04738 0.00000 0.01794 0.01794 2.03994 R8 2.02201 0.02046 0.00000 0.01100 0.01100 2.03301 R9 2.91018 -0.02031 0.00000 -0.02722 -0.02753 2.88265 R10 4.15740 -0.05876 0.00000 0.06884 0.06872 4.22612 R11 2.02201 0.02654 0.00000 0.00997 0.00997 2.03198 R12 2.91018 -0.02853 0.00000 -0.03684 -0.03705 2.87313 R13 4.15740 -0.07481 0.00000 0.15947 0.15992 4.31732 R14 3.00275 -0.07677 0.00000 -0.05090 -0.05168 2.95108 R15 2.02201 0.01262 0.00000 0.00644 0.00644 2.02845 R16 2.02201 0.02052 0.00000 0.00963 0.00963 2.03163 R17 2.41135 0.22113 0.00000 0.05402 0.05604 2.46739 R18 2.18558 0.59040 0.00000 0.10886 0.10923 2.29481 R19 2.02201 0.05074 0.00000 0.01026 0.01026 2.03226 R20 2.20233 0.57842 0.00000 0.10279 0.10353 2.30587 R21 2.02201 0.05619 0.00000 0.00829 0.00829 2.03030 R22 2.73779 0.11827 0.00000 0.01912 0.01815 2.75595 R23 2.37803 -0.02115 0.00000 -0.01539 -0.01539 2.36264 R24 2.73779 0.11375 0.00000 0.00871 0.00748 2.74528 R25 2.37803 -0.02089 0.00000 -0.01596 -0.01596 2.36207 A1 1.88868 0.00767 0.00000 0.00148 0.00177 1.89045 A2 1.88868 -0.00811 0.00000 -0.00742 -0.00718 1.88150 A3 1.89063 -0.00415 0.00000 0.00152 0.00134 1.89197 A4 2.01531 -0.01370 0.00000 -0.00481 -0.00584 2.00948 A5 1.88868 0.02079 0.00000 0.01118 0.01142 1.90011 A6 1.88868 -0.00230 0.00000 -0.00161 -0.00125 1.88743 A7 1.91406 -0.00152 0.00000 0.00048 0.00048 1.91454 A8 1.89335 -0.01075 0.00000 -0.00444 -0.00494 1.88841 A9 1.91406 0.02073 0.00000 0.00678 0.00707 1.92113 A10 1.91406 0.00106 0.00000 0.00004 0.00023 1.91430 A11 1.91411 -0.00600 0.00000 -0.00303 -0.00311 1.91100 A12 1.91406 -0.00352 0.00000 0.00018 0.00028 1.91434 A13 1.94712 -0.01942 0.00000 -0.02167 -0.02153 1.92559 A14 1.70928 0.01679 0.00000 0.02720 0.02743 1.73671 A15 2.02393 0.02706 0.00000 -0.01449 -0.01603 2.00790 A16 1.94712 0.03492 0.00000 0.00463 0.00442 1.95154 A17 1.83369 -0.00874 0.00000 -0.01030 -0.01068 1.82300 A18 2.00616 -0.04824 0.00000 0.01566 0.01651 2.02267 A19 1.93495 -0.00420 0.00000 0.00966 0.00912 1.94407 A20 1.78121 0.00895 0.00000 0.02303 0.02257 1.80378 A21 1.96857 0.01932 0.00000 -0.01009 -0.00994 1.95863 A22 1.93495 0.03712 0.00000 0.03087 0.03003 1.96498 A23 1.80142 -0.01093 0.00000 -0.02725 -0.02719 1.77423 A24 2.04656 -0.04794 0.00000 -0.02318 -0.02275 2.02381 A25 1.79971 0.04510 0.00000 0.01291 0.01279 1.81250 A26 2.01263 0.00581 0.00000 0.01397 0.01390 2.02652 A27 1.99271 -0.02319 0.00000 -0.00804 -0.00802 1.98469 A28 1.95470 0.02631 0.00000 0.01819 0.01802 1.97272 A29 1.87034 0.01187 0.00000 0.00963 0.00958 1.87993 A30 1.89405 -0.00478 0.00000 0.00190 0.00160 1.89565 A31 1.68700 0.00732 0.00000 -0.00732 -0.00761 1.67939 A32 1.77245 0.02322 0.00000 -0.05200 -0.05356 1.71889 A33 1.97786 -0.02313 0.00000 0.02158 0.02231 2.00017 A34 1.99378 -0.06175 0.00000 -0.02038 -0.02025 1.97354 A35 1.99557 0.00973 0.00000 0.00642 0.00607 2.00164 A36 1.99965 0.03948 0.00000 0.03828 0.03837 2.03802 A37 2.02878 -0.02712 0.00000 -0.01855 -0.01937 2.00941 A38 1.63101 0.07392 0.00000 -0.06692 -0.06889 1.56212 A39 1.92681 -0.02032 0.00000 0.01853 0.01916 1.94597 A40 2.00147 -0.07765 0.00000 -0.01681 -0.01787 1.98360 A41 1.93071 0.02769 0.00000 0.02433 0.02400 1.95471 A42 1.92634 0.02830 0.00000 0.05141 0.05125 1.97758 A43 1.82483 0.00552 0.00000 0.00382 0.00498 1.82981 A44 2.25471 0.05065 0.00000 0.02031 0.01979 2.27449 A45 2.16899 -0.04996 0.00000 -0.01983 -0.02068 2.14831 A46 1.83713 -0.00817 0.00000 0.00644 0.00710 1.84423 A47 2.25054 0.05698 0.00000 0.01573 0.01543 2.26598 A48 2.16899 -0.04544 0.00000 -0.01878 -0.01927 2.14972 A49 1.76535 0.14251 0.00000 0.02658 0.02569 1.79104 D1 0.01270 -0.00314 0.00000 0.02796 0.02795 0.04065 D2 2.10284 -0.00923 0.00000 0.02562 0.02555 2.12838 D3 -2.09021 -0.00776 0.00000 0.02716 0.02706 -2.06316 D4 -2.10634 0.01083 0.00000 0.03972 0.03982 -2.06652 D5 -0.01621 0.00474 0.00000 0.03738 0.03742 0.02121 D6 2.07393 0.00621 0.00000 0.03892 0.03893 2.11286 D7 2.05780 0.00729 0.00000 0.03658 0.03675 2.09455 D8 -2.13525 0.00121 0.00000 0.03424 0.03435 -2.10090 D9 -0.04511 0.00268 0.00000 0.03578 0.03586 -0.00926 D10 1.02179 0.00774 0.00000 -0.03968 -0.03977 0.98202 D11 -1.02030 -0.03352 0.00000 -0.05116 -0.05080 -1.07111 D12 3.11989 0.00070 0.00000 -0.08138 -0.08136 3.03853 D13 3.14084 0.00227 0.00000 -0.04664 -0.04676 3.09407 D14 1.09874 -0.03898 0.00000 -0.05813 -0.05780 1.04094 D15 -1.04425 -0.00477 0.00000 -0.08834 -0.08835 -1.13261 D16 -1.02331 0.01825 0.00000 -0.03661 -0.03685 -1.06015 D17 -3.06540 -0.02301 0.00000 -0.04810 -0.04788 -3.11328 D18 1.07479 0.01121 0.00000 -0.07831 -0.07844 0.99635 D19 3.00966 0.00050 0.00000 -0.05271 -0.05248 2.95717 D20 -1.21213 0.04654 0.00000 -0.00004 0.00007 -1.21206 D21 0.99935 0.00489 0.00000 -0.01866 -0.01837 0.98098 D22 -1.18339 -0.00721 0.00000 -0.05477 -0.05474 -1.23813 D23 0.87800 0.03884 0.00000 -0.00210 -0.00218 0.87583 D24 3.08949 -0.00281 0.00000 -0.02072 -0.02062 3.06887 D25 0.91952 -0.01613 0.00000 -0.05837 -0.05825 0.86127 D26 2.98092 0.02991 0.00000 -0.00569 -0.00569 2.97523 D27 -1.09078 -0.01174 0.00000 -0.02432 -0.02413 -1.11492 D28 -0.95590 -0.00669 0.00000 0.00186 0.00216 -0.95373 D29 1.11934 0.01012 0.00000 0.02074 0.02111 1.14045 D30 -2.99799 -0.00581 0.00000 0.01077 0.01070 -2.98730 D31 -0.92276 0.01100 0.00000 0.02964 0.02965 -0.89311 D32 1.20005 0.01380 0.00000 0.00958 0.00944 1.20949 D33 -3.00790 0.03061 0.00000 0.02846 0.02839 -2.97951 D34 0.84886 0.01206 0.00000 0.07305 0.07318 0.92203 D35 -1.18387 0.06921 0.00000 0.10855 0.10729 -1.07658 D36 2.94575 0.01853 0.00000 0.08464 0.08456 3.03031 D37 3.00722 -0.00209 0.00000 0.02790 0.02823 3.03545 D38 0.97449 0.05506 0.00000 0.06339 0.06234 1.03683 D39 -1.17908 0.00438 0.00000 0.03948 0.03962 -1.13946 D40 -1.12889 0.00571 0.00000 0.03600 0.03629 -1.09261 D41 3.12156 0.06285 0.00000 0.07150 0.07040 -3.09122 D42 0.96799 0.01218 0.00000 0.04759 0.04767 1.01567 D43 1.23645 -0.01665 0.00000 -0.02066 -0.02069 1.21576 D44 -0.94738 -0.02433 0.00000 -0.02870 -0.02900 -0.97638 D45 -2.98534 -0.00009 0.00000 0.01687 0.01766 -2.96768 D46 1.11401 -0.00778 0.00000 0.00884 0.00936 1.12337 D47 -0.92347 -0.01930 0.00000 -0.01142 -0.01130 -0.93477 D48 -3.10731 -0.02698 0.00000 -0.01945 -0.01960 -3.12691 D49 -1.11041 -0.00180 0.00000 0.02765 0.02727 -1.08314 D50 0.97938 -0.05757 0.00000 -0.03881 -0.03717 0.94221 D51 2.95567 0.00055 0.00000 -0.00739 -0.00720 2.94848 D52 3.08358 0.00014 0.00000 0.03805 0.03759 3.12117 D53 -1.10981 -0.05563 0.00000 -0.02841 -0.02685 -1.13665 D54 0.86649 0.00248 0.00000 0.00301 0.00312 0.86961 D55 0.95120 -0.01011 0.00000 0.03322 0.03283 0.98404 D56 3.04100 -0.06587 0.00000 -0.03324 -0.03160 3.00939 D57 -1.26590 -0.00776 0.00000 -0.00182 -0.00163 -1.26753 D58 -0.08287 -0.00104 0.00000 0.01357 0.01377 -0.06910 D59 -2.14405 -0.02829 0.00000 -0.01033 -0.01020 -2.15425 D60 2.11383 0.02464 0.00000 0.03552 0.03560 2.14943 D61 0.05265 -0.00261 0.00000 0.01162 0.01163 0.06428 D62 0.08664 0.00623 0.00000 -0.03798 -0.03728 0.04936 D63 -1.78917 -0.02005 0.00000 0.07088 0.07149 -1.71768 D64 2.30180 -0.02005 0.00000 -0.00582 -0.00520 2.29660 D65 1.93465 0.02061 0.00000 -0.10521 -0.10520 1.82946 D66 0.05884 -0.00568 0.00000 0.00365 0.00358 0.06242 D67 -2.13337 -0.00567 0.00000 -0.07305 -0.07311 -2.20649 D68 -1.99657 0.02510 0.00000 -0.06132 -0.06122 -2.05779 D69 2.41081 -0.00118 0.00000 0.04754 0.04755 2.45836 D70 0.21859 -0.00118 0.00000 -0.02916 -0.02914 0.18945 D71 1.77642 -0.00710 0.00000 -0.04303 -0.04215 1.73428 D72 -1.60636 -0.00099 0.00000 -0.03106 -0.03005 -1.63641 D73 -0.01803 -0.00797 0.00000 -0.00191 -0.00218 -0.02021 D74 2.88237 -0.00187 0.00000 0.01007 0.00991 2.89228 D75 -2.36812 0.00133 0.00000 -0.03118 -0.03157 -2.39969 D76 0.53228 0.00744 0.00000 -0.01921 -0.01947 0.51281 D77 -2.17696 0.02382 0.00000 0.06061 0.05864 -2.11833 D78 1.24017 0.01012 0.00000 0.04803 0.04617 1.28635 D79 -0.06498 0.00794 0.00000 -0.00492 -0.00473 -0.06970 D80 -2.93102 -0.00576 0.00000 -0.01749 -0.01719 -2.94822 D81 2.12952 0.00781 0.00000 0.05761 0.05818 2.18770 D82 -0.73653 -0.00589 0.00000 0.04503 0.04571 -0.69081 D83 0.04923 -0.00812 0.00000 0.00415 0.00391 0.05314 D84 2.93277 0.02455 0.00000 0.02382 0.02303 2.95580 D85 -0.01792 0.00622 0.00000 -0.00171 -0.00140 -0.01932 D86 -2.93277 -0.01728 0.00000 -0.01882 -0.01826 -2.95103 Item Value Threshold Converged? Maximum Force 0.590401 0.000450 NO RMS Force 0.076560 0.000300 NO Maximum Displacement 0.216720 0.001800 NO RMS Displacement 0.048262 0.001200 NO Predicted change in Energy=-1.655751D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129069 -0.162354 -0.526058 2 1 0 -0.547775 -0.229843 -1.518062 3 6 0 0.624765 0.984583 -0.452547 4 1 0 0.560277 1.522713 -1.385967 5 6 0 -1.342340 -0.251456 0.527125 6 1 0 -1.907206 -1.153655 0.371072 7 6 0 0.081824 1.830032 0.654646 8 1 0 0.738759 2.651113 0.879329 9 6 0 -1.264418 2.289373 0.117766 10 6 0 -2.128083 0.988306 0.111737 11 6 0 -0.726603 -0.343038 2.675102 12 6 0 0.035833 0.716601 2.649055 13 1 0 -1.247196 2.800473 -0.825994 14 1 0 -2.494551 0.824330 -0.885580 15 6 0 1.222627 0.462749 2.522575 16 6 0 -0.099037 -1.381987 2.637462 17 8 0 1.297939 -0.993463 2.548268 18 8 0 2.224959 1.200295 2.642971 19 8 0 -0.469635 -2.550491 2.881678 20 1 0 1.655882 0.737849 -0.249512 21 1 0 0.514868 -1.013735 -0.369524 22 1 0 -1.540269 -0.293769 3.376576 23 1 0 -0.171774 1.381939 3.466693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078862 0.000000 3 C 1.374458 1.996248 0.000000 4 H 2.013478 2.077663 1.079359 0.000000 5 C 1.609087 2.194217 2.521320 3.229171 0.000000 6 H 2.224700 2.504058 3.414863 4.042104 1.075820 7 C 2.325541 3.059435 1.495141 2.118363 2.525291 8 H 3.262489 3.962646 2.136401 2.537067 3.588861 9 C 2.777497 3.088034 2.365744 2.485656 2.574773 10 C 2.393086 2.576335 2.810090 3.123457 1.525434 11 C 3.261460 4.198502 3.656633 4.650739 2.236364 12 C 3.298651 4.312913 3.168374 4.148043 2.709074 13 H 3.180961 3.186057 2.634608 2.283243 3.339798 14 H 2.588109 2.302444 3.153305 3.173342 2.116753 15 C 3.392933 4.465507 3.079139 4.103526 3.327305 16 C 3.390614 4.335571 3.958876 5.005992 2.697670 17 O 3.489781 4.530432 3.656599 4.727948 3.406856 18 O 4.176243 5.200726 3.491330 4.371209 4.394315 19 O 4.175146 4.974859 4.981116 5.988698 3.404569 20 H 2.018140 2.720616 1.079492 1.762922 3.251341 21 H 1.078892 1.750097 2.003059 2.732908 2.198697 22 H 4.152024 4.994658 4.580801 5.513049 2.856630 23 H 4.281206 5.252333 4.019056 4.909585 3.560795 6 7 8 9 10 6 H 0.000000 7 C 3.597088 0.000000 8 H 4.662157 1.075276 0.000000 9 C 3.511663 1.520395 2.173373 0.000000 10 C 2.168879 2.426303 3.401898 1.561643 0.000000 11 C 2.712835 3.075391 3.786426 3.709285 3.210524 12 C 3.530221 2.284626 2.714474 3.251414 3.345795 13 H 4.183743 2.213672 2.621918 1.073407 2.222442 14 H 2.415900 3.165666 4.111731 2.160158 1.075095 15 C 4.127660 2.580707 2.779086 3.912167 4.161203 16 C 2.908286 3.779066 4.478708 4.602810 4.014300 17 O 3.877989 3.610660 4.047341 4.821828 4.647765 18 O 5.270426 2.990491 2.724720 4.442804 5.039947 19 O 3.212616 4.944973 5.703183 5.629846 4.790209 20 H 4.081483 2.118496 2.403326 3.327201 3.809412 21 H 2.536632 3.053434 3.878256 3.783362 3.350369 22 H 3.147554 3.814528 4.483585 4.167560 3.556461 23 H 4.361631 2.858795 3.022305 3.637667 3.903566 11 12 13 14 15 11 C 0.000000 12 C 1.305689 0.000000 13 H 4.733957 4.250253 0.000000 14 H 4.143289 4.348345 2.337645 0.000000 15 C 2.114724 1.220212 4.772618 5.056053 0.000000 16 C 1.214360 2.102949 5.550384 4.797723 2.272234 17 O 2.130238 2.127766 5.679551 5.429426 1.458385 18 O 3.330860 2.241934 5.162379 5.904727 1.250255 19 O 2.231939 3.314136 6.556237 5.448112 3.474525 20 H 3.924018 3.320647 3.607577 4.199780 2.819193 21 H 3.355716 3.512172 4.226277 3.563902 3.323426 22 H 1.075427 2.008540 5.227027 4.508522 2.989186 23 H 1.977371 1.074387 4.647143 4.964726 1.918495 16 17 18 19 20 16 C 0.000000 17 O 1.452739 0.000000 18 O 3.474071 2.383465 0.000000 19 O 1.249954 2.379037 4.624523 0.000000 20 H 3.988491 3.309552 2.983985 5.013516 0.000000 21 H 3.091027 3.021112 4.111139 3.728428 2.093886 22 H 1.951321 3.038271 4.116715 2.546364 4.942481 23 H 2.886555 2.940424 2.540835 3.986849 4.191105 21 22 23 21 H 0.000000 22 H 4.333036 0.000000 23 H 4.574635 2.165386 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288372 -0.652206 1.351104 2 1 0 2.129661 -1.184131 1.767315 3 6 0 1.659742 0.656237 1.153125 4 1 0 2.695757 0.785717 1.426850 5 6 0 0.816390 -1.436424 0.027701 6 1 0 0.589856 -2.461767 0.261674 7 6 0 1.477433 0.979319 -0.295262 8 1 0 1.576797 2.034424 -0.477190 9 6 0 2.565343 0.164355 -0.976354 10 6 0 2.088191 -1.312755 -0.805473 11 6 0 -1.052011 -0.654434 -0.920398 12 6 0 -0.658279 0.587547 -1.005729 13 1 0 3.568287 0.336304 -0.634683 14 1 0 2.861735 -1.867616 -0.305886 15 6 0 -1.076621 1.296673 -0.105148 16 6 0 -1.816436 -0.849031 0.002888 17 8 0 -1.958134 0.432782 0.671713 18 8 0 -1.053529 2.540180 0.022506 19 8 0 -2.559343 -1.827167 0.234679 20 1 0 1.044485 1.310645 1.751883 21 1 0 0.480025 -0.681254 2.065063 22 1 0 -1.302091 -1.111952 -1.860973 23 1 0 -0.829220 0.997589 -1.983968 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2799526 0.8118878 0.6325962 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 468.9381057214 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.004333 0.005688 0.003988 Ang= -0.94 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) = 0.462266020654 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 1.0098 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 -0.089119691 -0.120618831 0.045250743 2 1 -0.023284798 -0.013173816 -0.028026048 3 6 0.052009774 0.080441860 0.046003332 4 1 0.006475313 0.025995149 -0.028948781 5 6 -0.011662440 0.047803278 -0.026231288 6 1 -0.005364265 -0.019867949 0.015271282 7 6 -0.041587939 0.060995937 0.008789070 8 1 0.014041476 0.010744076 0.024715702 9 6 -0.036380361 -0.193191959 0.028828954 10 6 0.142607944 0.087552010 0.012003301 11 6 -0.365265219 0.185227088 -0.055164011 12 6 -0.255122177 0.296761655 -0.015863910 13 1 -0.013911276 0.033286115 0.004858773 14 1 -0.043264118 0.000999434 -0.003443888 15 6 0.401856741 -0.052493088 -0.015820342 16 6 0.185600903 -0.375302225 0.005517136 17 8 0.049892195 -0.036082415 -0.014864803 18 8 0.005382210 -0.039752853 -0.015699305 19 8 0.038625106 0.006086503 -0.016767446 20 1 0.038528519 -0.000151604 0.005845036 21 1 0.012591141 -0.035376645 0.006516044 22 1 -0.045811051 0.001241261 0.005264980 23 1 -0.016837988 0.048877019 0.011965468 ------------------------------------------------------------------- Cartesian Forces: Max 0.401856741 RMS 0.107644959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.430341482 RMS 0.057059507 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 --- -0.03034 0.00133 0.00221 0.00424 0.00718 Eigenvalues --- 0.01271 0.01485 0.01515 0.01556 0.01911 Eigenvalues --- 0.02390 0.02471 0.02662 0.03070 0.03139 Eigenvalues --- 0.03420 0.03545 0.03726 0.03925 0.04143 Eigenvalues --- 0.04598 0.04671 0.04883 0.05345 0.05766 Eigenvalues --- 0.06098 0.06450 0.06917 0.07877 0.08155 Eigenvalues --- 0.08680 0.08826 0.10375 0.11169 0.12916 Eigenvalues --- 0.13461 0.15009 0.16834 0.17242 0.18782 Eigenvalues --- 0.19451 0.23274 0.24349 0.26584 0.31490 Eigenvalues --- 0.39243 0.39855 0.40043 0.40190 0.40590 Eigenvalues --- 0.40981 0.42338 0.42390 0.43187 0.44112 Eigenvalues --- 0.49977 0.51113 0.80957 0.94902 0.95186 Eigenvalues --- 0.97182 1.44729 1.62220 Eigenvectors required to have negative eigenvalues: R10 R13 D65 D63 A32 1 -0.55117 -0.46221 0.25421 -0.22366 0.20750 A38 D67 D69 D71 D72 1 0.18837 0.17153 -0.14028 0.13011 0.11236 RFO step: Lambda0=4.774716815D-02 Lambda=-3.70627908D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.03552152 RMS(Int)= 0.00142221 Iteration 2 RMS(Cart)= 0.00204098 RMS(Int)= 0.00055454 Iteration 3 RMS(Cart)= 0.00000367 RMS(Int)= 0.00055453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03875 0.03563 0.00000 0.01769 0.01769 2.05645 R2 2.59735 0.14788 0.00000 0.05112 0.05106 2.64841 R3 3.04073 -0.04135 0.00000 -0.04400 -0.04402 2.99671 R4 2.03881 0.03638 0.00000 0.01767 0.01767 2.05648 R5 2.03969 0.03761 0.00000 0.01745 0.01745 2.05714 R6 2.82541 0.00862 0.00000 -0.00135 -0.00137 2.82403 R7 2.03994 0.03794 0.00000 0.01751 0.01751 2.05745 R8 2.03301 0.01726 0.00000 0.00916 0.00916 2.04217 R9 2.88265 -0.01880 0.00000 -0.03333 -0.03335 2.84931 R10 4.22612 -0.05708 0.00000 0.14509 0.14532 4.37143 R11 2.03198 0.02195 0.00000 0.01107 0.01107 2.04305 R12 2.87313 -0.02579 0.00000 -0.03641 -0.03672 2.83641 R13 4.31732 -0.07032 0.00000 0.10237 0.10243 4.41974 R14 2.95108 -0.07756 0.00000 -0.06031 -0.06080 2.89028 R15 2.02845 0.01135 0.00000 0.00721 0.00721 2.03566 R16 2.03163 0.01779 0.00000 0.01041 0.01041 2.04205 R17 2.46739 0.16967 0.00000 0.04922 0.05101 2.51840 R18 2.29481 0.43034 0.00000 0.09218 0.09283 2.38764 R19 2.03226 0.03815 0.00000 0.00723 0.00723 2.03949 R20 2.30587 0.42171 0.00000 0.09192 0.09221 2.39807 R21 2.03030 0.04263 0.00000 0.00928 0.00928 2.03958 R22 2.75595 0.07607 0.00000 0.00215 0.00105 2.75700 R23 2.36264 -0.02065 0.00000 -0.01509 -0.01509 2.34755 R24 2.74528 0.07300 0.00000 0.00382 0.00297 2.74825 R25 2.36207 -0.02042 0.00000 -0.01485 -0.01485 2.34722 A1 1.89045 0.00634 0.00000 0.00262 0.00255 1.89300 A2 1.88150 -0.00659 0.00000 -0.00689 -0.00667 1.87483 A3 1.89197 -0.00372 0.00000 -0.00219 -0.00226 1.88971 A4 2.00948 -0.01276 0.00000 -0.00579 -0.00624 2.00324 A5 1.90011 0.01746 0.00000 0.00917 0.00945 1.90955 A6 1.88743 -0.00077 0.00000 0.00296 0.00302 1.89045 A7 1.91454 -0.00194 0.00000 -0.00105 -0.00097 1.91357 A8 1.88841 -0.00869 0.00000 -0.00361 -0.00405 1.88436 A9 1.92113 0.01744 0.00000 0.00945 0.00962 1.93075 A10 1.91430 0.00083 0.00000 -0.00147 -0.00145 1.91285 A11 1.91100 -0.00500 0.00000 -0.00201 -0.00208 1.90891 A12 1.91434 -0.00266 0.00000 -0.00134 -0.00111 1.91323 A13 1.92559 -0.01427 0.00000 0.00645 0.00609 1.93168 A14 1.73671 0.01746 0.00000 0.02834 0.02823 1.76494 A15 2.00790 0.01897 0.00000 0.00915 0.00933 2.01723 A16 1.95154 0.02905 0.00000 0.02819 0.02701 1.97855 A17 1.82300 -0.00820 0.00000 -0.03638 -0.03642 1.78659 A18 2.02267 -0.04081 0.00000 -0.03008 -0.02983 1.99284 A19 1.94407 -0.00235 0.00000 0.00249 0.00214 1.94621 A20 1.80378 0.00840 0.00000 0.02253 0.02230 1.82608 A21 1.95863 0.01491 0.00000 0.00167 0.00181 1.96044 A22 1.96498 0.03126 0.00000 0.02610 0.02541 1.99039 A23 1.77423 -0.01043 0.00000 -0.02630 -0.02627 1.74796 A24 2.02381 -0.04076 0.00000 -0.02608 -0.02582 1.99799 A25 1.81250 0.03836 0.00000 0.02093 0.02061 1.83311 A26 2.02652 0.00647 0.00000 0.01914 0.01919 2.04571 A27 1.98469 -0.01917 0.00000 -0.00852 -0.00893 1.97576 A28 1.97272 0.02210 0.00000 0.01106 0.01127 1.98399 A29 1.87993 0.01146 0.00000 0.01683 0.01650 1.89643 A30 1.89565 -0.00286 0.00000 0.00367 0.00338 1.89903 A31 1.67939 0.00687 0.00000 -0.01959 -0.01979 1.65960 A32 1.71889 0.01445 0.00000 -0.07641 -0.07761 1.64127 A33 2.00017 -0.01943 0.00000 0.02491 0.02542 2.02559 A34 1.97354 -0.04637 0.00000 -0.01706 -0.01822 1.95531 A35 2.00164 0.00741 0.00000 0.01325 0.01266 2.01430 A36 2.03802 0.03199 0.00000 0.04999 0.04991 2.08794 A37 2.00941 -0.02218 0.00000 -0.00626 -0.00623 2.00318 A38 1.56212 0.05280 0.00000 -0.04938 -0.05119 1.51093 A39 1.94597 -0.01713 0.00000 0.00425 0.00472 1.95069 A40 1.98360 -0.05820 0.00000 -0.02159 -0.02118 1.96241 A41 1.95471 0.02331 0.00000 0.01830 0.01770 1.97241 A42 1.97758 0.02368 0.00000 0.04361 0.04337 2.02095 A43 1.82981 0.00810 0.00000 0.01108 0.01149 1.84130 A44 2.27449 0.04020 0.00000 0.01823 0.01804 2.29253 A45 2.14831 -0.04328 0.00000 -0.02413 -0.02464 2.12367 A46 1.84423 -0.00236 0.00000 0.00775 0.00881 1.85305 A47 2.26598 0.04487 0.00000 0.01844 0.01795 2.28393 A48 2.14972 -0.03979 0.00000 -0.02268 -0.02344 2.12628 A49 1.79104 0.09929 0.00000 0.02044 0.01964 1.81068 D1 0.04065 -0.00270 0.00000 -0.00767 -0.00770 0.03295 D2 2.12838 -0.00802 0.00000 -0.01222 -0.01242 2.11596 D3 -2.06316 -0.00629 0.00000 -0.01049 -0.01060 -2.07375 D4 -2.06652 0.00955 0.00000 0.00311 0.00311 -2.06341 D5 0.02121 0.00423 0.00000 -0.00144 -0.00161 0.01960 D6 2.11286 0.00596 0.00000 0.00029 0.00021 2.11307 D7 2.09455 0.00607 0.00000 -0.00374 -0.00368 2.09087 D8 -2.10090 0.00075 0.00000 -0.00829 -0.00841 -2.10931 D9 -0.00926 0.00248 0.00000 -0.00656 -0.00658 -0.01584 D10 0.98202 0.00774 0.00000 0.02759 0.02749 1.00951 D11 -1.07111 -0.02855 0.00000 -0.02116 -0.02092 -1.09202 D12 3.03853 -0.00054 0.00000 -0.00854 -0.00886 3.02967 D13 3.09407 0.00263 0.00000 0.02206 0.02183 3.11590 D14 1.04094 -0.03365 0.00000 -0.02669 -0.02658 1.01436 D15 -1.13261 -0.00564 0.00000 -0.01407 -0.01452 -1.14713 D16 -1.06015 0.01602 0.00000 0.03226 0.03211 -1.02804 D17 -3.11328 -0.02026 0.00000 -0.01649 -0.01630 -3.12958 D18 0.99635 0.00775 0.00000 -0.00386 -0.00424 0.99211 D19 2.95717 0.00005 0.00000 -0.01201 -0.01186 2.94531 D20 -1.21206 0.04111 0.00000 0.03388 0.03383 -1.17823 D21 0.98098 0.00542 0.00000 0.01798 0.01817 0.99915 D22 -1.23813 -0.00701 0.00000 -0.01629 -0.01628 -1.25440 D23 0.87583 0.03405 0.00000 0.02960 0.02942 0.90524 D24 3.06887 -0.00165 0.00000 0.01369 0.01375 3.08262 D25 0.86127 -0.01430 0.00000 -0.02051 -0.02043 0.84084 D26 2.97523 0.02675 0.00000 0.02538 0.02527 3.00049 D27 -1.11492 -0.00894 0.00000 0.00947 0.00960 -1.10532 D28 -0.95373 -0.00348 0.00000 0.00931 0.00958 -0.94415 D29 1.14045 0.01426 0.00000 0.03204 0.03253 1.17298 D30 -2.98730 -0.00765 0.00000 -0.02402 -0.02481 -3.01211 D31 -0.89311 0.01009 0.00000 -0.00130 -0.00186 -0.89497 D32 1.20949 0.01048 0.00000 0.02445 0.02443 1.23392 D33 -2.97951 0.02822 0.00000 0.04718 0.04738 -2.93213 D34 0.92203 0.01263 0.00000 0.01186 0.01259 0.93462 D35 -1.07658 0.05614 0.00000 0.04794 0.04648 -1.03010 D36 3.03031 0.01765 0.00000 0.02561 0.02558 3.05589 D37 3.03545 0.00013 0.00000 -0.00026 0.00015 3.03560 D38 1.03683 0.04363 0.00000 0.03583 0.03404 1.07087 D39 -1.13946 0.00514 0.00000 0.01349 0.01314 -1.12632 D40 -1.09261 0.00537 0.00000 -0.01056 -0.00966 -1.10226 D41 -3.09122 0.04887 0.00000 0.02552 0.02424 -3.06699 D42 1.01567 0.01038 0.00000 0.00319 0.00334 1.01900 D43 1.21576 -0.01637 0.00000 -0.01797 -0.01814 1.19762 D44 -0.97638 -0.02573 0.00000 -0.03580 -0.03626 -1.01264 D45 -2.96768 0.00221 0.00000 0.01252 0.01310 -2.95458 D46 1.12337 -0.00715 0.00000 -0.00530 -0.00502 1.11835 D47 -0.93477 -0.01687 0.00000 -0.02098 -0.02096 -0.95573 D48 -3.12691 -0.02624 0.00000 -0.03880 -0.03908 3.11720 D49 -1.08314 -0.00346 0.00000 -0.01228 -0.01258 -1.09572 D50 0.94221 -0.04653 0.00000 -0.06354 -0.06274 0.87947 D51 2.94848 -0.00101 0.00000 -0.03657 -0.03657 2.91190 D52 3.12117 -0.00153 0.00000 -0.00066 -0.00083 3.12035 D53 -1.13665 -0.04461 0.00000 -0.05192 -0.05099 -1.18764 D54 0.86961 0.00092 0.00000 -0.02496 -0.02482 0.84479 D55 0.98404 -0.01042 0.00000 -0.00003 -0.00045 0.98358 D56 3.00939 -0.05349 0.00000 -0.05129 -0.05062 2.95877 D57 -1.26753 -0.00797 0.00000 -0.02432 -0.02445 -1.29198 D58 -0.06910 -0.00085 0.00000 -0.00486 -0.00490 -0.07400 D59 -2.15425 -0.02714 0.00000 -0.03539 -0.03543 -2.18968 D60 2.14943 0.02334 0.00000 0.02935 0.02920 2.17864 D61 0.06428 -0.00296 0.00000 -0.00118 -0.00133 0.06296 D62 0.04936 0.00551 0.00000 0.00541 0.00517 0.05453 D63 -1.71768 -0.01452 0.00000 0.08171 0.08184 -1.63584 D64 2.29660 -0.01710 0.00000 0.02280 0.02286 2.31945 D65 1.82946 0.01528 0.00000 -0.09149 -0.09160 1.73786 D66 0.06242 -0.00475 0.00000 -0.01520 -0.01493 0.04749 D67 -2.20649 -0.00733 0.00000 -0.07411 -0.07391 -2.28040 D68 -2.05779 0.02118 0.00000 -0.01731 -0.01773 -2.07552 D69 2.45836 0.00115 0.00000 0.05898 0.05894 2.51730 D70 0.18945 -0.00143 0.00000 0.00007 -0.00005 0.18940 D71 1.73428 -0.00338 0.00000 -0.04913 -0.04729 1.68699 D72 -1.63641 0.00265 0.00000 -0.03565 -0.03387 -1.67027 D73 -0.02021 -0.00697 0.00000 0.01180 0.01161 -0.00861 D74 2.89228 -0.00095 0.00000 0.02528 0.02503 2.91731 D75 -2.39969 -0.00092 0.00000 -0.04661 -0.04720 -2.44689 D76 0.51281 0.00511 0.00000 -0.03313 -0.03378 0.47903 D77 -2.11833 0.01871 0.00000 0.04383 0.04226 -2.07607 D78 1.28635 0.00586 0.00000 0.02626 0.02468 1.31102 D79 -0.06970 0.00719 0.00000 0.00805 0.00828 -0.06142 D80 -2.94822 -0.00565 0.00000 -0.00953 -0.00930 -2.95751 D81 2.18770 0.00887 0.00000 0.05445 0.05491 2.24260 D82 -0.69081 -0.00397 0.00000 0.03687 0.03732 -0.65349 D83 0.05314 -0.00782 0.00000 -0.00013 -0.00044 0.05269 D84 2.95580 0.01898 0.00000 0.02337 0.02243 2.97823 D85 -0.01932 0.00644 0.00000 -0.00740 -0.00708 -0.02639 D86 -2.95103 -0.01258 0.00000 -0.02614 -0.02529 -2.97632 Item Value Threshold Converged? Maximum Force 0.430341 0.000450 NO RMS Force 0.057060 0.000300 NO Maximum Displacement 0.136253 0.001800 NO RMS Displacement 0.035918 0.001200 NO Predicted change in Energy=-1.146433D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123988 -0.182552 -0.516731 2 1 0 -0.534201 -0.262208 -1.521525 3 6 0 0.645519 0.986446 -0.442927 4 1 0 0.599722 1.515235 -1.393355 5 6 0 -1.340449 -0.242675 0.498821 6 1 0 -1.901847 -1.156781 0.368091 7 6 0 0.074473 1.846760 0.637370 8 1 0 0.732760 2.669869 0.878209 9 6 0 -1.267709 2.269764 0.115343 10 6 0 -2.109602 0.992900 0.104885 11 6 0 -0.768356 -0.328773 2.738572 12 6 0 0.009711 0.752624 2.703474 13 1 0 -1.286964 2.798518 -0.822985 14 1 0 -2.510936 0.848375 -0.887964 15 6 0 1.229524 0.465390 2.503653 16 6 0 -0.102412 -1.395872 2.619347 17 8 0 1.287382 -0.992142 2.476166 18 8 0 2.258335 1.157843 2.576351 19 8 0 -0.424047 -2.580161 2.811196 20 1 0 1.682523 0.748963 -0.211368 21 1 0 0.513076 -1.046703 -0.338780 22 1 0 -1.588172 -0.286900 3.439239 23 1 0 -0.184563 1.438645 3.513731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088224 0.000000 3 C 1.401479 2.028361 0.000000 4 H 2.043210 2.112229 1.088591 0.000000 5 C 1.585793 2.175366 2.518272 3.230301 0.000000 6 H 2.211971 2.498273 3.426404 4.062045 1.080670 7 C 2.342955 3.078808 1.494415 2.123591 2.527239 8 H 3.288796 3.995121 2.141711 2.551643 3.595142 9 C 2.778753 3.102943 2.370446 2.516502 2.542576 10 C 2.389719 2.588898 2.809062 3.139744 1.507789 11 C 3.321684 4.267047 3.721663 4.727032 2.313263 12 C 3.355912 4.379080 3.218503 4.208765 2.770206 13 H 3.214511 3.228414 2.676293 2.351961 3.316457 14 H 2.626432 2.354204 3.190663 3.221229 2.117452 15 C 3.372616 4.454456 3.048752 4.084789 3.335486 16 C 3.362676 4.314911 3.951247 5.006927 2.712789 17 O 3.406586 4.453370 3.584397 4.661868 3.372994 18 O 4.127865 5.158235 3.427329 4.317093 4.385068 19 O 4.112623 4.915030 4.945096 5.958073 3.413314 20 H 2.055345 2.766377 1.088758 1.776717 3.259766 21 H 1.088243 1.763833 2.040117 2.771852 2.187143 22 H 4.219529 5.071553 4.656393 5.602548 2.951166 23 H 4.344717 5.326251 4.068005 4.969956 3.640411 6 7 8 9 10 6 H 0.000000 7 C 3.605497 0.000000 8 H 4.673823 1.081136 0.000000 9 C 3.493883 1.500964 2.178055 0.000000 10 C 2.175676 2.404745 3.389583 1.529469 0.000000 11 C 2.754919 3.139802 3.834860 3.726000 3.237602 12 C 3.571259 2.338828 2.744125 3.260665 3.361827 13 H 4.176258 2.211784 2.643842 1.077224 2.190418 14 H 2.443217 3.163503 4.118103 2.138360 1.080604 15 C 4.122808 2.593326 2.783625 3.898199 4.145131 16 C 2.891934 3.804495 4.501036 4.589644 4.007188 17 O 3.826521 3.593284 4.033782 4.768857 4.593785 18 O 5.247953 3.000585 2.738117 4.441386 5.021376 19 O 3.190402 4.956982 5.712920 5.612589 4.788734 20 H 4.100651 2.123991 2.403977 3.335182 3.813099 21 H 2.518659 3.085023 3.916916 3.791619 3.351903 22 H 3.207340 3.894530 4.548416 4.205652 3.609390 23 H 4.424969 2.916695 3.050143 3.662376 3.940139 11 12 13 14 15 11 C 0.000000 12 C 1.332681 0.000000 13 H 4.767976 4.278196 0.000000 14 H 4.192138 4.388764 2.303343 0.000000 15 C 2.162731 1.269006 4.779406 5.063672 0.000000 16 C 1.263486 2.153064 5.553892 4.810287 2.291666 17 O 2.176000 2.174471 5.646305 5.397415 1.458939 18 O 3.375974 2.288378 5.178459 5.902812 1.242268 19 O 2.278721 3.362619 6.548442 5.458365 3.479117 20 H 3.983776 3.360747 3.659591 4.248854 2.767121 21 H 3.409925 3.570191 4.273210 3.610758 3.298355 22 H 1.079253 2.043329 5.270398 4.567825 3.062789 23 H 2.016297 1.079298 4.676714 5.013516 1.991765 16 17 18 19 20 16 C 0.000000 17 O 1.454312 0.000000 18 O 3.477993 2.361192 0.000000 19 O 1.242093 2.358609 4.606843 0.000000 20 H 3.974828 3.226519 2.875782 4.965541 0.000000 21 H 3.041588 2.920008 4.050178 3.626575 2.146684 22 H 2.027197 3.113469 4.198509 2.647389 5.009730 23 H 2.973409 3.025209 2.631593 4.086772 4.223510 21 22 23 21 H 0.000000 22 H 4.389302 0.000000 23 H 4.637402 2.225573 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.244454 -0.661068 1.360279 2 1 0 2.077926 -1.200839 1.805482 3 6 0 1.634998 0.669554 1.157642 4 1 0 2.670960 0.797877 1.466424 5 6 0 0.824647 -1.438383 0.043357 6 1 0 0.561506 -2.461379 0.271573 7 6 0 1.505489 0.971034 -0.300306 8 1 0 1.602863 2.029778 -0.496347 9 6 0 2.559740 0.128113 -0.956762 10 6 0 2.081004 -1.313821 -0.780947 11 6 0 -1.081540 -0.660051 -1.011078 12 6 0 -0.663283 0.602541 -1.094507 13 1 0 3.578396 0.278660 -0.640397 14 1 0 2.864815 -1.885531 -0.305033 15 6 0 -1.059176 1.309470 -0.117830 16 6 0 -1.822743 -0.848315 -0.005309 17 8 0 -1.909377 0.431846 0.679313 18 8 0 -1.026924 2.536488 0.073521 19 8 0 -2.559980 -1.802209 0.293629 20 1 0 1.001481 1.346355 1.728598 21 1 0 0.408212 -0.690568 2.056054 22 1 0 -1.328430 -1.129204 -1.951146 23 1 0 -0.809011 1.031409 -2.074160 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2642966 0.8116143 0.6373741 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 467.7955437354 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001209 0.001220 0.003293 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.346118587518 A.U. after 17 cycles NFock= 16 Conv=0.94D-08 -V/T= 1.0074 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 -0.065946542 -0.094249032 0.041488762 2 1 -0.018176909 -0.011049024 -0.021835771 3 6 0.038448011 0.054962712 0.040143091 4 1 0.006113307 0.020365151 -0.022161852 5 6 -0.016427795 0.038533569 -0.025451449 6 1 -0.004553829 -0.015936469 0.015693377 7 6 -0.031499258 0.061662892 0.006973509 8 1 0.010301795 0.007946682 0.022328512 9 6 -0.031215062 -0.176229565 0.021695777 10 6 0.128833414 0.076965974 0.005343590 11 6 -0.263686097 0.135610783 -0.029390207 12 6 -0.180136552 0.218602540 0.000011391 13 1 -0.013008674 0.034093615 0.008009824 14 1 -0.043077348 0.000106800 0.001167204 15 6 0.286102631 -0.051624307 -0.021840480 16 6 0.143644029 -0.263654510 -0.011431936 17 8 0.030187145 -0.022182393 -0.016348866 18 8 0.003009165 -0.031388563 -0.014181930 19 8 0.030001060 0.005945901 -0.015380102 20 1 0.029414642 -0.000348275 0.004860315 21 1 0.009900703 -0.027074419 0.005487001 22 1 -0.036394137 -0.001849516 0.000438800 23 1 -0.011833700 0.040789455 0.004381440 ------------------------------------------------------------------- Cartesian Forces: Max 0.286102631 RMS 0.080118626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.312055920 RMS 0.042311964 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 --- -0.02315 0.00144 0.00267 0.00432 0.00723 Eigenvalues --- 0.01276 0.01484 0.01513 0.01551 0.02131 Eigenvalues --- 0.02396 0.02475 0.02660 0.03073 0.03121 Eigenvalues --- 0.03494 0.03563 0.03728 0.03955 0.04206 Eigenvalues --- 0.04603 0.04805 0.04986 0.05454 0.05753 Eigenvalues --- 0.06106 0.06441 0.06922 0.07887 0.08202 Eigenvalues --- 0.08668 0.08830 0.10387 0.11164 0.12916 Eigenvalues --- 0.13401 0.14992 0.16986 0.17539 0.18892 Eigenvalues --- 0.19441 0.23323 0.24358 0.26579 0.31528 Eigenvalues --- 0.39250 0.39855 0.40047 0.40190 0.40590 Eigenvalues --- 0.40982 0.42333 0.42384 0.43226 0.44114 Eigenvalues --- 0.49972 0.51011 0.80459 0.94747 0.95185 Eigenvalues --- 0.96975 1.44701 1.56371 Eigenvectors required to have negative eigenvalues: R10 R13 D65 R14 D63 1 -0.63924 -0.53150 0.18450 -0.14813 -0.14772 A38 A32 D67 D69 D81 1 0.14416 0.13985 0.13948 -0.10600 -0.09199 RFO step: Lambda0=4.880608172D-02 Lambda=-2.61818662D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.02962465 RMS(Int)= 0.00091715 Iteration 2 RMS(Cart)= 0.00122327 RMS(Int)= 0.00035304 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00035304 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05645 0.02782 0.00000 0.01503 0.01503 2.07148 R2 2.64841 0.11250 0.00000 0.04409 0.04400 2.69241 R3 2.99671 -0.03465 0.00000 -0.03989 -0.03988 2.95684 R4 2.05648 0.02819 0.00000 0.01472 0.01472 2.07120 R5 2.05714 0.02898 0.00000 0.01455 0.01455 2.07169 R6 2.82403 0.00726 0.00000 -0.00340 -0.00348 2.82055 R7 2.05745 0.02913 0.00000 0.01435 0.01435 2.07180 R8 2.04217 0.01395 0.00000 0.00747 0.00747 2.04964 R9 2.84931 -0.01662 0.00000 -0.04166 -0.04159 2.80772 R10 4.37143 -0.05155 0.00000 0.17837 0.17842 4.54986 R11 2.04305 0.01730 0.00000 0.00897 0.00897 2.05202 R12 2.83641 -0.02121 0.00000 -0.04083 -0.04102 2.79540 R13 4.41974 -0.06330 0.00000 0.12764 0.12771 4.54745 R14 2.89028 -0.06986 0.00000 -0.02727 -0.02743 2.86285 R15 2.03566 0.00999 0.00000 0.00597 0.00597 2.04163 R16 2.04205 0.01491 0.00000 0.00847 0.00847 2.05051 R17 2.51840 0.12188 0.00000 0.02856 0.02945 2.54785 R18 2.38764 0.31206 0.00000 0.07669 0.07704 2.46468 R19 2.03949 0.02786 0.00000 0.00654 0.00654 2.04604 R20 2.39807 0.30662 0.00000 0.07670 0.07682 2.47489 R21 2.03958 0.03135 0.00000 0.00802 0.00802 2.04760 R22 2.75700 0.04622 0.00000 -0.00339 -0.00397 2.75303 R23 2.34755 -0.01583 0.00000 -0.01097 -0.01097 2.33657 R24 2.74825 0.04408 0.00000 -0.00099 -0.00142 2.74683 R25 2.34722 -0.01581 0.00000 -0.01086 -0.01086 2.33636 A1 1.89300 0.00505 0.00000 0.00238 0.00239 1.89539 A2 1.87483 -0.00527 0.00000 -0.00849 -0.00833 1.86650 A3 1.88971 -0.00322 0.00000 -0.00167 -0.00173 1.88797 A4 2.00324 -0.01133 0.00000 -0.00325 -0.00365 1.99959 A5 1.90955 0.01416 0.00000 0.00733 0.00750 1.91705 A6 1.89045 0.00046 0.00000 0.00340 0.00348 1.89393 A7 1.91357 -0.00187 0.00000 -0.00221 -0.00209 1.91148 A8 1.88436 -0.00686 0.00000 0.00109 0.00059 1.88495 A9 1.93075 0.01409 0.00000 0.00752 0.00768 1.93843 A10 1.91285 0.00048 0.00000 -0.00338 -0.00329 1.90956 A11 1.90891 -0.00407 0.00000 -0.00148 -0.00157 1.90735 A12 1.91323 -0.00183 0.00000 -0.00159 -0.00141 1.91182 A13 1.93168 -0.00998 0.00000 0.01060 0.00985 1.94153 A14 1.76494 0.01790 0.00000 0.03420 0.03394 1.79888 A15 2.01723 0.01211 0.00000 -0.00007 0.00015 2.01739 A16 1.97855 0.02268 0.00000 0.02777 0.02640 2.00495 A17 1.78659 -0.00744 0.00000 -0.03542 -0.03528 1.75131 A18 1.99284 -0.03412 0.00000 -0.03389 -0.03368 1.95916 A19 1.94621 -0.00038 0.00000 0.00630 0.00574 1.95195 A20 1.82608 0.00897 0.00000 0.02822 0.02777 1.85385 A21 1.96044 0.00930 0.00000 -0.00376 -0.00344 1.95700 A22 1.99039 0.02529 0.00000 0.02414 0.02330 2.01369 A23 1.74796 -0.00911 0.00000 -0.02690 -0.02685 1.72111 A24 1.99799 -0.03408 0.00000 -0.02976 -0.02955 1.96844 A25 1.83311 0.03214 0.00000 0.01853 0.01815 1.85126 A26 2.04571 0.00651 0.00000 0.02782 0.02790 2.07361 A27 1.97576 -0.01500 0.00000 -0.01231 -0.01288 1.96288 A28 1.98399 0.01733 0.00000 0.00910 0.00915 1.99315 A29 1.89643 0.01093 0.00000 0.02359 0.02331 1.91974 A30 1.89903 -0.00030 0.00000 0.00116 0.00079 1.89983 A31 1.65960 0.00686 0.00000 -0.01848 -0.01853 1.64107 A32 1.64127 0.00798 0.00000 -0.05399 -0.05450 1.58677 A33 2.02559 -0.01659 0.00000 0.01059 0.01094 2.03653 A34 1.95531 -0.03341 0.00000 -0.01160 -0.01225 1.94307 A35 2.01430 0.00549 0.00000 0.01219 0.01172 2.02602 A36 2.08794 0.02503 0.00000 0.03689 0.03654 2.12448 A37 2.00318 -0.01704 0.00000 -0.00067 -0.00068 2.00250 A38 1.51093 0.03725 0.00000 -0.03729 -0.03805 1.47288 A39 1.95069 -0.01482 0.00000 -0.01104 -0.01066 1.94003 A40 1.96241 -0.04293 0.00000 -0.01566 -0.01534 1.94708 A41 1.97241 0.01901 0.00000 0.01919 0.01875 1.99116 A42 2.02095 0.01933 0.00000 0.03296 0.03245 2.05340 A43 1.84130 0.00814 0.00000 0.00680 0.00694 1.84824 A44 2.29253 0.03173 0.00000 0.01710 0.01701 2.30953 A45 2.12367 -0.03598 0.00000 -0.01999 -0.02023 2.10344 A46 1.85305 0.00040 0.00000 0.00364 0.00419 1.85724 A47 2.28393 0.03518 0.00000 0.01769 0.01743 2.30136 A48 2.12628 -0.03353 0.00000 -0.01926 -0.01962 2.10666 A49 1.81068 0.06824 0.00000 0.01709 0.01664 1.82732 D1 0.03295 -0.00222 0.00000 -0.00759 -0.00760 0.02535 D2 2.11596 -0.00677 0.00000 -0.01229 -0.01241 2.10355 D3 -2.07375 -0.00493 0.00000 -0.00912 -0.00920 -2.08295 D4 -2.06341 0.00827 0.00000 0.00367 0.00369 -2.05972 D5 0.01960 0.00372 0.00000 -0.00103 -0.00113 0.01848 D6 2.11307 0.00556 0.00000 0.00214 0.00209 2.11516 D7 2.09087 0.00482 0.00000 -0.00409 -0.00403 2.08684 D8 -2.10931 0.00027 0.00000 -0.00879 -0.00884 -2.11815 D9 -0.01584 0.00210 0.00000 -0.00561 -0.00562 -0.02146 D10 1.00951 0.00755 0.00000 0.03111 0.03114 1.04065 D11 -1.09202 -0.02417 0.00000 -0.02477 -0.02471 -1.11674 D12 3.02967 -0.00126 0.00000 -0.00689 -0.00702 3.02264 D13 3.11590 0.00292 0.00000 0.02593 0.02591 -3.14137 D14 1.01436 -0.02879 0.00000 -0.02995 -0.02994 0.98443 D15 -1.14713 -0.00588 0.00000 -0.01207 -0.01225 -1.15938 D16 -1.02804 0.01387 0.00000 0.03579 0.03578 -0.99226 D17 -3.12958 -0.01784 0.00000 -0.02008 -0.02007 3.13354 D18 0.99211 0.00507 0.00000 -0.00220 -0.00238 0.98973 D19 2.94531 -0.00077 0.00000 -0.01494 -0.01489 2.93042 D20 -1.17823 0.03567 0.00000 0.03644 0.03649 -1.14174 D21 0.99915 0.00522 0.00000 0.01657 0.01663 1.01578 D22 -1.25440 -0.00680 0.00000 -0.01890 -0.01894 -1.27335 D23 0.90524 0.02964 0.00000 0.03249 0.03244 0.93768 D24 3.08262 -0.00082 0.00000 0.01261 0.01258 3.09520 D25 0.84084 -0.01264 0.00000 -0.02379 -0.02375 0.81709 D26 3.00049 0.02380 0.00000 0.02759 0.02763 3.02812 D27 -1.10532 -0.00665 0.00000 0.00772 0.00777 -1.09755 D28 -0.94415 -0.00063 0.00000 0.01754 0.01794 -0.92621 D29 1.17298 0.01830 0.00000 0.04198 0.04260 1.21559 D30 -3.01211 -0.00993 0.00000 -0.02816 -0.02893 -3.04104 D31 -0.89497 0.00900 0.00000 -0.00372 -0.00427 -0.89924 D32 1.23392 0.00766 0.00000 0.02214 0.02207 1.25599 D33 -2.93213 0.02659 0.00000 0.04658 0.04674 -2.88539 D34 0.93462 0.01210 0.00000 0.01184 0.01231 0.94693 D35 -1.03010 0.04408 0.00000 0.03244 0.03174 -0.99836 D36 3.05589 0.01620 0.00000 0.01895 0.01887 3.07476 D37 3.03560 0.00122 0.00000 0.00065 0.00080 3.03639 D38 1.07087 0.03319 0.00000 0.02125 0.02023 1.09110 D39 -1.12632 0.00532 0.00000 0.00775 0.00736 -1.11897 D40 -1.10226 0.00519 0.00000 -0.00795 -0.00726 -1.10952 D41 -3.06699 0.03717 0.00000 0.01265 0.01218 -3.05481 D42 1.01900 0.00929 0.00000 -0.00084 -0.00070 1.01831 D43 1.19762 -0.01618 0.00000 -0.02558 -0.02585 1.17176 D44 -1.01264 -0.02784 0.00000 -0.04469 -0.04529 -1.05793 D45 -2.95458 0.00441 0.00000 0.01592 0.01649 -2.93809 D46 1.11835 -0.00726 0.00000 -0.00319 -0.00294 1.11541 D47 -0.95573 -0.01344 0.00000 -0.02287 -0.02286 -0.97859 D48 3.11720 -0.02511 0.00000 -0.04198 -0.04229 3.07491 D49 -1.09572 -0.00431 0.00000 -0.00701 -0.00718 -1.10290 D50 0.87947 -0.03645 0.00000 -0.04224 -0.04194 0.83753 D51 2.91190 -0.00193 0.00000 -0.02345 -0.02332 2.88859 D52 3.12035 -0.00269 0.00000 0.00244 0.00242 3.12277 D53 -1.18764 -0.03483 0.00000 -0.03279 -0.03234 -1.21999 D54 0.84479 -0.00031 0.00000 -0.01400 -0.01372 0.83107 D55 0.98358 -0.01019 0.00000 0.00576 0.00538 0.98896 D56 2.95877 -0.04233 0.00000 -0.02946 -0.02938 2.92939 D57 -1.29198 -0.00781 0.00000 -0.01068 -0.01076 -1.30274 D58 -0.07400 -0.00073 0.00000 -0.00493 -0.00493 -0.07893 D59 -2.18968 -0.02598 0.00000 -0.04195 -0.04185 -2.23152 D60 2.17864 0.02201 0.00000 0.03670 0.03642 2.21506 D61 0.06296 -0.00324 0.00000 -0.00031 -0.00050 0.06246 D62 0.05453 0.00447 0.00000 0.00153 0.00137 0.05590 D63 -1.63584 -0.01003 0.00000 0.05458 0.05460 -1.58123 D64 2.31945 -0.01477 0.00000 0.00325 0.00328 2.32273 D65 1.73786 0.01149 0.00000 -0.06645 -0.06647 1.67139 D66 0.04749 -0.00302 0.00000 -0.01340 -0.01324 0.03426 D67 -2.28040 -0.00776 0.00000 -0.06474 -0.06456 -2.34496 D68 -2.07552 0.01759 0.00000 -0.00446 -0.00470 -2.08022 D69 2.51730 0.00308 0.00000 0.04859 0.04853 2.56583 D70 0.18940 -0.00166 0.00000 -0.00274 -0.00279 0.18661 D71 1.68699 0.00080 0.00000 -0.03142 -0.03056 1.65643 D72 -1.67027 0.00621 0.00000 -0.02332 -0.02246 -1.69274 D73 -0.00861 -0.00589 0.00000 0.01255 0.01253 0.00392 D74 2.91731 -0.00048 0.00000 0.02066 0.02062 2.93793 D75 -2.44689 -0.00253 0.00000 -0.04067 -0.04111 -2.48801 D76 0.47903 0.00288 0.00000 -0.03257 -0.03302 0.44601 D77 -2.07607 0.01458 0.00000 0.02469 0.02388 -2.05219 D78 1.31102 0.00257 0.00000 0.00970 0.00885 1.31987 D79 -0.06142 0.00641 0.00000 0.00593 0.00605 -0.05537 D80 -2.95751 -0.00560 0.00000 -0.00906 -0.00898 -2.96650 D81 2.24260 0.00997 0.00000 0.05115 0.05154 2.29415 D82 -0.65349 -0.00203 0.00000 0.03616 0.03651 -0.61698 D83 0.05269 -0.00717 0.00000 0.00213 0.00207 0.05477 D84 2.97823 0.01435 0.00000 0.02127 0.02081 2.99904 D85 -0.02639 0.00635 0.00000 -0.00925 -0.00919 -0.03558 D86 -2.97632 -0.00839 0.00000 -0.02172 -0.02137 -2.99769 Item Value Threshold Converged? Maximum Force 0.312056 0.000450 NO RMS Force 0.042312 0.000300 NO Maximum Displacement 0.115495 0.001800 NO RMS Displacement 0.029578 0.001200 NO Predicted change in Energy=-6.873011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119168 -0.199225 -0.521029 2 1 0 -0.520249 -0.287505 -1.537369 3 6 0 0.664926 0.987846 -0.443482 4 1 0 0.637801 1.508413 -1.407914 5 6 0 -1.340669 -0.237043 0.456090 6 1 0 -1.898247 -1.161591 0.352532 7 6 0 0.072594 1.863865 0.609847 8 1 0 0.733192 2.685321 0.870530 9 6 0 -1.264648 2.258166 0.115356 10 6 0 -2.095561 0.991529 0.097908 11 6 0 -0.795358 -0.321313 2.799689 12 6 0 -0.010675 0.774123 2.753754 13 1 0 -1.335314 2.811030 -0.810157 14 1 0 -2.542744 0.879056 -0.884328 15 6 0 1.235934 0.462845 2.500241 16 6 0 -0.100569 -1.410421 2.620272 17 8 0 1.280231 -0.992206 2.443269 18 8 0 2.281508 1.122133 2.531051 19 8 0 -0.384071 -2.604234 2.771912 20 1 0 1.705238 0.756802 -0.185896 21 1 0 0.510661 -1.074507 -0.324864 22 1 0 -1.625508 -0.283453 3.493730 23 1 0 -0.199526 1.486933 3.547669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096178 0.000000 3 C 1.424765 2.056149 0.000000 4 H 2.067751 2.140831 1.096291 0.000000 5 C 1.564690 2.156273 2.516344 3.230397 0.000000 6 H 2.203265 2.496924 3.438542 4.081621 1.084623 7 C 2.360507 3.096836 1.492571 2.125362 2.536684 8 H 3.314146 4.025765 2.147722 2.566227 3.607335 9 C 2.784938 3.125071 2.376819 2.549861 2.519513 10 C 2.388955 2.606082 2.813077 3.163215 1.485781 11 C 3.391063 4.345906 3.790051 4.806845 2.407680 12 C 3.418096 4.449770 3.274817 4.275416 2.840880 13 H 3.259485 3.285436 2.731192 2.438710 3.300630 14 H 2.677386 2.424420 3.239649 3.284219 2.118344 15 C 3.376790 4.466487 3.044205 4.089578 3.362630 16 C 3.366766 4.327014 3.965382 5.029022 2.756510 17 O 3.372565 4.425360 3.554227 4.636531 3.374650 18 O 4.101759 5.137019 3.388100 4.285608 4.390101 19 O 4.086282 4.894454 4.933780 5.952229 3.446985 20 H 2.086806 2.805325 1.096349 1.788203 3.267632 21 H 1.096031 1.775477 2.071514 2.803683 2.176846 22 H 4.288874 5.151075 4.729051 5.688538 3.051319 23 H 4.404985 5.395286 4.114080 5.025871 3.719162 6 7 8 9 10 6 H 0.000000 7 C 3.619918 0.000000 8 H 4.689512 1.085880 0.000000 9 C 3.486035 1.479260 2.178098 0.000000 10 C 2.177084 2.392477 3.386402 1.514955 0.000000 11 C 2.812652 3.213059 3.885610 3.752278 3.273179 12 C 3.616045 2.406409 2.784340 3.276580 3.383420 13 H 4.177375 2.212631 2.668188 1.080383 2.170977 14 H 2.471728 3.168974 4.132054 2.129517 1.085085 15 C 4.132135 2.624844 2.801448 3.894068 4.141204 16 C 2.904515 3.846133 4.531209 4.592190 4.013935 17 O 3.808227 3.602355 4.036949 4.739251 4.564197 18 O 5.237527 3.020016 2.756478 4.438624 5.009589 19 O 3.198022 4.984674 5.730874 5.610316 4.796771 20 H 4.117674 2.127046 2.404183 3.341417 3.818601 21 H 2.503854 3.114422 3.951556 3.801609 3.352557 22 H 3.273017 3.976343 4.610668 4.243049 3.657614 23 H 4.484332 2.974378 3.077852 3.675603 3.967522 11 12 13 14 15 11 C 0.000000 12 C 1.348264 0.000000 13 H 4.809793 4.313365 0.000000 14 H 4.250438 4.433736 2.279455 0.000000 15 C 2.197890 1.309656 4.804584 5.089887 0.000000 16 C 1.304254 2.190463 5.577911 4.846457 2.304294 17 O 2.210250 2.209696 5.647163 5.402745 1.456839 18 O 3.409224 2.329123 5.205521 5.915852 1.236460 19 O 2.319840 3.398978 6.562101 5.491928 3.479252 20 H 4.040920 3.403851 3.722165 4.306751 2.742625 21 H 3.469268 3.628651 4.329034 3.667792 3.297073 22 H 1.082716 2.067297 5.308812 4.621703 3.119588 23 H 2.045542 1.083543 4.694028 5.050028 2.050954 16 17 18 19 20 16 C 0.000000 17 O 1.453562 0.000000 18 O 3.477942 2.341087 0.000000 19 O 1.236349 2.340201 4.587934 0.000000 20 H 3.978992 3.186247 2.801313 4.940689 0.000000 21 H 3.026593 2.874294 4.014645 3.568001 2.190895 22 H 2.087683 3.170034 4.262299 2.729141 5.071060 23 H 3.043767 3.091199 2.705942 4.168154 4.254495 21 22 23 21 H 0.000000 22 H 4.446419 0.000000 23 H 4.697005 2.273896 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.228742 -0.669657 1.369625 2 1 0 2.059830 -1.212115 1.835070 3 6 0 1.628061 0.682143 1.161935 4 1 0 2.663583 0.813792 1.496923 5 6 0 0.852765 -1.444930 0.063544 6 1 0 0.557640 -2.465218 0.283366 7 6 0 1.539275 0.969888 -0.299943 8 1 0 1.624542 2.032144 -0.508452 9 6 0 2.553042 0.112462 -0.952099 10 6 0 2.076398 -1.313849 -0.768973 11 6 0 -1.116156 -0.662269 -1.080008 12 6 0 -0.678699 0.610451 -1.161456 13 1 0 3.591916 0.238259 -0.683504 14 1 0 2.881965 -1.900308 -0.339395 15 6 0 -1.056709 1.316511 -0.125220 16 6 0 -1.837435 -0.848397 -0.009405 17 8 0 -1.884471 0.429647 0.681417 18 8 0 -1.013789 2.528242 0.117059 19 8 0 -2.566254 -1.783177 0.342117 20 1 0 0.978948 1.373685 1.711848 21 1 0 0.372723 -0.703802 2.053255 22 1 0 -1.356654 -1.144003 -2.019352 23 1 0 -0.794074 1.055756 -2.142505 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2501222 0.8038363 0.6371772 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 466.2407989341 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000551 -0.000360 0.001686 Ang= 0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.275781011209 A.U. after 19 cycles NFock= 18 Conv=0.58D-08 -V/T= 1.0059 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 -0.046657722 -0.073894694 0.038912671 2 1 -0.014140919 -0.009136457 -0.016834731 3 6 0.027947299 0.034453272 0.036994592 4 1 0.005630124 0.016114288 -0.016561729 5 6 -0.022796375 0.033339051 -0.033272661 6 1 -0.003526341 -0.012690886 0.016023869 7 6 -0.025072521 0.065447639 -0.002343073 8 1 0.007431837 0.005508750 0.019800873 9 6 -0.023026364 -0.160553157 0.014614112 10 6 0.117714701 0.063597750 -0.000835171 11 6 -0.186715277 0.105604459 -0.010082489 12 6 -0.132048781 0.153733024 0.012701908 13 1 -0.012502713 0.035333022 0.012311894 14 1 -0.043457020 -0.000603692 0.006539766 15 6 0.206150123 -0.046398296 -0.022196802 16 6 0.111218701 -0.187036435 -0.017574200 17 8 0.017833331 -0.013469878 -0.015056456 18 8 0.000890848 -0.025271856 -0.012023051 19 8 0.023520341 0.006272401 -0.013423436 20 1 0.022256423 -0.000656909 0.003794758 21 1 0.007834220 -0.020469346 0.004332120 22 1 -0.029672208 -0.004074424 -0.003630584 23 1 -0.008811708 0.034852372 -0.002192181 ------------------------------------------------------------------- Cartesian Forces: Max 0.206150123 RMS 0.060881004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.228382803 RMS 0.031713086 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 --- -0.04582 0.00145 0.00288 0.00426 0.00714 Eigenvalues --- 0.01261 0.01401 0.01507 0.01554 0.02171 Eigenvalues --- 0.02389 0.02476 0.02658 0.03069 0.03107 Eigenvalues --- 0.03495 0.03579 0.03730 0.03955 0.04230 Eigenvalues --- 0.04598 0.04817 0.05098 0.05632 0.05741 Eigenvalues --- 0.06094 0.06424 0.06930 0.07892 0.08240 Eigenvalues --- 0.08652 0.08836 0.10377 0.11135 0.12884 Eigenvalues --- 0.13280 0.14965 0.16972 0.17652 0.19018 Eigenvalues --- 0.19449 0.23323 0.24349 0.26559 0.31513 Eigenvalues --- 0.39258 0.39855 0.40048 0.40190 0.40589 Eigenvalues --- 0.40980 0.42328 0.42378 0.43244 0.44112 Eigenvalues --- 0.49952 0.50907 0.79969 0.94944 0.95180 Eigenvalues --- 0.96684 1.44669 1.53622 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D65 D67 1 -0.65191 -0.56510 -0.18212 0.13132 0.11086 A38 D63 R9 A32 R12 1 0.10969 -0.10304 0.10013 0.09502 0.09237 RFO step: Lambda0=1.644680091D-02 Lambda=-1.94218261D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.03549923 RMS(Int)= 0.00136562 Iteration 2 RMS(Cart)= 0.00134152 RMS(Int)= 0.00051211 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00051211 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07148 0.02152 0.00000 0.01812 0.01812 2.08960 R2 2.69241 0.08494 0.00000 0.05303 0.05303 2.74544 R3 2.95684 -0.02867 0.00000 -0.04840 -0.04823 2.90860 R4 2.07120 0.02162 0.00000 0.01691 0.01691 2.08811 R5 2.07169 0.02208 0.00000 0.01726 0.01726 2.08895 R6 2.82055 0.00586 0.00000 -0.00362 -0.00380 2.81675 R7 2.07180 0.02215 0.00000 0.01651 0.01651 2.08831 R8 2.04964 0.01110 0.00000 0.01016 0.01016 2.05980 R9 2.80772 -0.01698 0.00000 -0.06210 -0.06170 2.74602 R10 4.54986 -0.04038 0.00000 0.13931 0.13906 4.68891 R11 2.05202 0.01344 0.00000 0.01090 0.01090 2.06291 R12 2.79540 -0.01974 0.00000 -0.05646 -0.05655 2.73884 R13 4.54745 -0.05092 0.00000 0.09631 0.09635 4.64381 R14 2.86285 -0.05951 0.00000 -0.04984 -0.04944 2.81341 R15 2.04163 0.00835 0.00000 0.00813 0.00813 2.04976 R16 2.05051 0.01205 0.00000 0.01026 0.01026 2.06077 R17 2.54785 0.08228 0.00000 0.02214 0.02225 2.57010 R18 2.46468 0.22838 0.00000 0.09011 0.09029 2.55497 R19 2.04604 0.02028 0.00000 0.00886 0.00886 2.05489 R20 2.47489 0.22516 0.00000 0.09048 0.09064 2.56553 R21 2.04760 0.02286 0.00000 0.00989 0.00989 2.05749 R22 2.75303 0.02679 0.00000 -0.01412 -0.01452 2.73851 R23 2.33657 -0.01302 0.00000 -0.01407 -0.01407 2.32250 R24 2.74683 0.02523 0.00000 -0.01313 -0.01352 2.73332 R25 2.33636 -0.01310 0.00000 -0.01391 -0.01391 2.32246 A1 1.89539 0.00398 0.00000 0.00256 0.00261 1.89800 A2 1.86650 -0.00428 0.00000 -0.01185 -0.01169 1.85481 A3 1.88797 -0.00279 0.00000 -0.00210 -0.00218 1.88579 A4 1.99959 -0.01015 0.00000 -0.00722 -0.00785 1.99174 A5 1.91705 0.01150 0.00000 0.01028 0.01047 1.92752 A6 1.89393 0.00152 0.00000 0.00785 0.00805 1.90198 A7 1.91148 -0.00186 0.00000 -0.00481 -0.00461 1.90686 A8 1.88495 -0.00498 0.00000 0.00622 0.00526 1.89021 A9 1.93843 0.01130 0.00000 0.00957 0.00991 1.94834 A10 1.90956 -0.00006 0.00000 -0.00793 -0.00767 1.90189 A11 1.90735 -0.00325 0.00000 -0.00200 -0.00215 1.90520 A12 1.91182 -0.00125 0.00000 -0.00124 -0.00102 1.91080 A13 1.94153 -0.00682 0.00000 0.01156 0.01004 1.95157 A14 1.79888 0.01847 0.00000 0.05332 0.05224 1.85111 A15 2.01739 0.00637 0.00000 -0.01809 -0.01741 1.99997 A16 2.00495 0.01746 0.00000 0.02879 0.02676 2.03171 A17 1.75131 -0.00667 0.00000 -0.03102 -0.03100 1.72031 A18 1.95916 -0.02917 0.00000 -0.04673 -0.04603 1.91313 A19 1.95195 0.00084 0.00000 0.01258 0.01156 1.96350 A20 1.85385 0.00983 0.00000 0.04076 0.03892 1.89277 A21 1.95700 0.00470 0.00000 -0.01803 -0.01714 1.93986 A22 2.01369 0.02014 0.00000 0.02890 0.02747 2.04116 A23 1.72111 -0.00791 0.00000 -0.02567 -0.02587 1.69524 A24 1.96844 -0.02906 0.00000 -0.04519 -0.04428 1.92416 A25 1.85126 0.02677 0.00000 0.03259 0.03200 1.88326 A26 2.07361 0.00689 0.00000 0.03478 0.03425 2.10786 A27 1.96288 -0.01183 0.00000 -0.00716 -0.00922 1.95366 A28 1.99315 0.01350 0.00000 0.01279 0.01286 2.00600 A29 1.91974 0.01079 0.00000 0.03952 0.03853 1.95826 A30 1.89983 0.00158 0.00000 0.01446 0.01275 1.91258 A31 1.64107 0.00670 0.00000 -0.00416 -0.00463 1.63644 A32 1.58677 0.00363 0.00000 -0.03435 -0.03438 1.55240 A33 2.03653 -0.01424 0.00000 -0.01101 -0.01067 2.02586 A34 1.94307 -0.02420 0.00000 -0.01502 -0.01490 1.92817 A35 2.02602 0.00422 0.00000 0.01436 0.01404 2.04006 A36 2.12448 0.01967 0.00000 0.02891 0.02828 2.15276 A37 2.00250 -0.01285 0.00000 -0.00681 -0.00697 1.99553 A38 1.47288 0.02620 0.00000 -0.01557 -0.01608 1.45680 A39 1.94003 -0.01311 0.00000 -0.02699 -0.02652 1.91351 A40 1.94708 -0.03186 0.00000 -0.02038 -0.02005 1.92703 A41 1.99116 0.01556 0.00000 0.02810 0.02762 2.01878 A42 2.05340 0.01603 0.00000 0.02808 0.02758 2.08098 A43 1.84824 0.00785 0.00000 0.01100 0.01101 1.85926 A44 2.30953 0.02478 0.00000 0.02158 0.02151 2.33104 A45 2.10344 -0.02961 0.00000 -0.02824 -0.02845 2.07500 A46 1.85724 0.00215 0.00000 0.00769 0.00779 1.86503 A47 2.30136 0.02731 0.00000 0.02249 0.02242 2.32378 A48 2.10666 -0.02788 0.00000 -0.02795 -0.02808 2.07857 A49 1.82732 0.04647 0.00000 0.01673 0.01612 1.84344 D1 0.02535 -0.00179 0.00000 -0.00450 -0.00447 0.02088 D2 2.10355 -0.00583 0.00000 -0.01314 -0.01325 2.09030 D3 -2.08295 -0.00376 0.00000 -0.00498 -0.00508 -2.08803 D4 -2.05972 0.00736 0.00000 0.01342 0.01352 -2.04621 D5 0.01848 0.00331 0.00000 0.00479 0.00474 0.02321 D6 2.11516 0.00539 0.00000 0.01294 0.01290 2.12806 D7 2.08684 0.00379 0.00000 0.00037 0.00051 2.08735 D8 -2.11815 -0.00026 0.00000 -0.00826 -0.00826 -2.12641 D9 -0.02146 0.00182 0.00000 -0.00010 -0.00010 -0.02156 D10 1.04065 0.00768 0.00000 0.03261 0.03283 1.07348 D11 -1.11674 -0.02107 0.00000 -0.04125 -0.04142 -1.15816 D12 3.02264 -0.00152 0.00000 -0.01044 -0.01048 3.01216 D13 -3.14137 0.00337 0.00000 0.02297 0.02320 -3.11817 D14 0.98443 -0.02538 0.00000 -0.05089 -0.05105 0.93337 D15 -1.15938 -0.00582 0.00000 -0.02008 -0.02011 -1.17949 D16 -0.99226 0.01243 0.00000 0.03732 0.03750 -0.95476 D17 3.13354 -0.01632 0.00000 -0.03654 -0.03675 3.09679 D18 0.98973 0.00323 0.00000 -0.00573 -0.00581 0.98392 D19 2.93042 -0.00150 0.00000 -0.01553 -0.01559 2.91483 D20 -1.14174 0.03156 0.00000 0.05852 0.05876 -1.08297 D21 1.01578 0.00500 0.00000 0.01888 0.01908 1.03486 D22 -1.27335 -0.00668 0.00000 -0.02220 -0.02244 -1.29579 D23 0.93768 0.02638 0.00000 0.05186 0.05192 0.98960 D24 3.09520 -0.00018 0.00000 0.01222 0.01224 3.10743 D25 0.81709 -0.01145 0.00000 -0.03023 -0.03031 0.78679 D26 3.02812 0.02160 0.00000 0.04382 0.04405 3.07217 D27 -1.09755 -0.00496 0.00000 0.00419 0.00437 -1.09318 D28 -0.92621 0.00226 0.00000 0.02832 0.02940 -0.89681 D29 1.21559 0.02236 0.00000 0.08688 0.08816 1.30375 D30 -3.04104 -0.01157 0.00000 -0.03819 -0.03887 -3.07991 D31 -0.89924 0.00853 0.00000 0.02037 0.01989 -0.87935 D32 1.25599 0.00564 0.00000 0.01488 0.01516 1.27115 D33 -2.88539 0.02574 0.00000 0.07344 0.07392 -2.81148 D34 0.94693 0.01133 0.00000 0.01968 0.02013 0.96706 D35 -0.99836 0.03501 0.00000 0.03776 0.03768 -0.96068 D36 3.07476 0.01496 0.00000 0.02972 0.02964 3.10440 D37 3.03639 0.00179 0.00000 0.00458 0.00468 3.04108 D38 1.09110 0.02547 0.00000 0.02265 0.02223 1.11333 D39 -1.11897 0.00542 0.00000 0.01462 0.01419 -1.10477 D40 -1.10952 0.00450 0.00000 -0.00233 -0.00181 -1.11133 D41 -3.05481 0.02818 0.00000 0.01574 0.01573 -3.03908 D42 1.01831 0.00813 0.00000 0.00771 0.00770 1.02601 D43 1.17176 -0.01666 0.00000 -0.04777 -0.04875 1.12301 D44 -1.05793 -0.03028 0.00000 -0.09525 -0.09648 -1.15441 D45 -2.93809 0.00573 0.00000 0.01982 0.02022 -2.91786 D46 1.11541 -0.00788 0.00000 -0.02766 -0.02751 1.08790 D47 -0.97859 -0.01125 0.00000 -0.02531 -0.02587 -1.00446 D48 3.07491 -0.02487 0.00000 -0.07279 -0.07360 3.00130 D49 -1.10290 -0.00475 0.00000 -0.00946 -0.00970 -1.11260 D50 0.83753 -0.02890 0.00000 -0.03955 -0.03936 0.79818 D51 2.88859 -0.00275 0.00000 -0.01778 -0.01778 2.87080 D52 3.12277 -0.00325 0.00000 -0.00304 -0.00312 3.11965 D53 -1.21999 -0.02740 0.00000 -0.03313 -0.03277 -1.25276 D54 0.83107 -0.00125 0.00000 -0.01136 -0.01120 0.81987 D55 0.98896 -0.00926 0.00000 -0.00164 -0.00220 0.98676 D56 2.92939 -0.03342 0.00000 -0.03172 -0.03185 2.89754 D57 -1.30274 -0.00727 0.00000 -0.00996 -0.01028 -1.31302 D58 -0.07893 -0.00058 0.00000 -0.00242 -0.00222 -0.08114 D59 -2.23152 -0.02536 0.00000 -0.07396 -0.07353 -2.30506 D60 2.21506 0.02120 0.00000 0.06425 0.06369 2.27875 D61 0.06246 -0.00358 0.00000 -0.00729 -0.00762 0.05484 D62 0.05590 0.00354 0.00000 0.00150 0.00142 0.05732 D63 -1.58123 -0.00636 0.00000 0.03273 0.03266 -1.54857 D64 2.32273 -0.01296 0.00000 -0.01728 -0.01751 2.30522 D65 1.67139 0.00796 0.00000 -0.03846 -0.03841 1.63298 D66 0.03426 -0.00194 0.00000 -0.00723 -0.00717 0.02709 D67 -2.34496 -0.00854 0.00000 -0.05725 -0.05734 -2.40230 D68 -2.08022 0.01451 0.00000 0.01145 0.01146 -2.06876 D69 2.56583 0.00461 0.00000 0.04268 0.04270 2.60854 D70 0.18661 -0.00199 0.00000 -0.00733 -0.00746 0.17915 D71 1.65643 0.00278 0.00000 -0.01188 -0.01155 1.64488 D72 -1.69274 0.00757 0.00000 -0.00310 -0.00274 -1.69548 D73 0.00392 -0.00469 0.00000 0.00682 0.00696 0.01088 D74 2.93793 0.00010 0.00000 0.01560 0.01578 2.95371 D75 -2.48801 -0.00414 0.00000 -0.03920 -0.03954 -2.52755 D76 0.44601 0.00066 0.00000 -0.03041 -0.03072 0.41529 D77 -2.05219 0.01128 0.00000 0.01755 0.01727 -2.03492 D78 1.31987 0.00047 0.00000 -0.00053 -0.00095 1.31892 D79 -0.05537 0.00535 0.00000 0.00270 0.00272 -0.05265 D80 -2.96650 -0.00546 0.00000 -0.01539 -0.01551 -2.98201 D81 2.29415 0.01090 0.00000 0.05360 0.05386 2.34801 D82 -0.61698 0.00008 0.00000 0.03551 0.03563 -0.58134 D83 0.05477 -0.00600 0.00000 0.00215 0.00226 0.05703 D84 2.99904 0.01122 0.00000 0.02482 0.02434 3.02338 D85 -0.03558 0.00545 0.00000 -0.00585 -0.00598 -0.04156 D86 -2.99769 -0.00612 0.00000 -0.02008 -0.01983 -3.01752 Item Value Threshold Converged? Maximum Force 0.228383 0.000450 NO RMS Force 0.031713 0.000300 NO Maximum Displacement 0.135919 0.001800 NO RMS Displacement 0.035264 0.001200 NO Predicted change in Energy=-7.736839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110579 -0.227178 -0.517668 2 1 0 -0.494249 -0.330124 -1.549618 3 6 0 0.689099 0.982964 -0.435376 4 1 0 0.684608 1.490361 -1.417460 5 6 0 -1.343833 -0.229924 0.403263 6 1 0 -1.902660 -1.162832 0.329154 7 6 0 0.071298 1.884189 0.578472 8 1 0 0.729733 2.707416 0.862114 9 6 0 -1.261650 2.233943 0.129599 10 6 0 -2.075795 0.987864 0.098606 11 6 0 -0.821733 -0.303441 2.827863 12 6 0 -0.030236 0.801619 2.782228 13 1 0 -1.407239 2.835367 -0.761262 14 1 0 -2.607620 0.922270 -0.851172 15 6 0 1.251315 0.454708 2.498658 16 6 0 -0.089377 -1.419043 2.610881 17 8 0 1.280211 -0.992327 2.425831 18 8 0 2.314843 1.070649 2.496901 19 8 0 -0.331339 -2.618573 2.724894 20 1 0 1.732555 0.762803 -0.145650 21 1 0 0.508088 -1.114568 -0.292334 22 1 0 -1.674589 -0.269982 3.501629 23 1 0 -0.221076 1.550406 3.549260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105767 0.000000 3 C 1.452825 2.089509 0.000000 4 H 2.095683 2.172863 1.105423 0.000000 5 C 1.539167 2.132036 2.511419 3.223194 0.000000 6 H 2.191828 2.491347 3.450531 4.096834 1.089998 7 C 2.385890 3.122786 1.490561 2.124852 2.550052 8 H 3.349891 4.067092 2.158441 2.584515 3.624664 9 C 2.793033 3.159607 2.385281 2.595038 2.480380 10 C 2.391275 2.637238 2.815990 3.189166 1.453132 11 C 3.421131 4.389795 3.819186 4.848665 2.481266 12 C 3.457484 4.501227 3.302016 4.315408 2.906733 13 H 3.334643 3.387535 2.816422 2.572054 3.279656 14 H 2.769055 2.553949 3.323391 3.388535 2.120923 15 C 3.379045 4.477889 3.033760 4.090197 3.405025 16 C 3.347956 4.319655 3.956684 5.029037 2.803791 17 O 3.344240 4.403569 3.526712 4.614040 3.399655 18 O 4.081012 5.121278 3.353951 4.260992 4.411431 19 O 4.035061 4.851288 4.898946 5.922380 3.481489 20 H 2.124995 2.850311 1.105084 1.801398 3.278868 21 H 1.104982 1.789076 2.110182 2.843013 2.167040 22 H 4.313086 5.187670 4.759928 5.732543 3.116229 23 H 4.439811 5.441469 4.126468 5.048978 3.785163 6 7 8 9 10 6 H 0.000000 7 C 3.639094 0.000000 8 H 4.710876 1.091647 0.000000 9 C 3.462484 1.449332 2.174019 0.000000 10 C 2.169936 2.375643 3.377986 1.488793 0.000000 11 C 2.854908 3.262359 3.916182 3.729943 3.269402 12 C 3.658225 2.457398 2.810063 3.256435 3.379472 13 H 4.173732 2.210362 2.686702 1.084684 2.144669 14 H 2.497556 3.185243 4.154518 2.119914 1.090513 15 C 4.155807 2.668889 2.832847 3.884985 4.136927 16 C 2.925733 3.881731 4.555962 4.568948 4.006318 17 O 3.815206 3.626093 4.054176 4.705588 4.538713 18 O 5.241650 3.061978 2.804303 4.443948 5.003637 19 O 3.213690 5.004409 5.741253 5.581034 4.790293 20 H 4.141050 2.131110 2.408892 3.347428 3.822805 21 H 2.490037 3.153035 3.998680 3.810843 3.354029 22 H 3.303603 4.029072 4.648947 4.220278 3.650166 23 H 4.534144 3.003743 3.076274 3.639244 3.957708 11 12 13 14 15 11 C 0.000000 12 C 1.360040 0.000000 13 H 4.803827 4.311448 0.000000 14 H 4.269316 4.456351 2.260296 0.000000 15 C 2.231747 1.357620 4.833479 5.131408 0.000000 16 C 1.352033 2.228048 5.586422 4.879457 2.306727 17 O 2.248191 2.250008 5.659611 5.433200 1.449155 18 O 3.440316 2.377643 5.252024 5.955019 1.229016 19 O 2.368739 3.433899 6.561730 5.523339 3.464250 20 H 4.062394 3.417807 3.812191 4.400035 2.705342 21 H 3.487404 3.662581 4.414788 3.764126 3.287043 22 H 1.087402 2.090398 5.280805 4.608567 3.176797 23 H 2.077969 1.088779 4.651742 5.045191 2.114771 16 17 18 19 20 16 C 0.000000 17 O 1.446410 0.000000 18 O 3.462923 2.308979 0.000000 19 O 1.228990 2.308941 4.545836 0.000000 20 H 3.959589 3.146047 2.723400 4.892176 0.000000 21 H 2.979652 2.828346 3.977358 3.474239 2.246187 22 H 2.150970 3.226449 4.326932 2.814876 5.096854 23 H 3.116974 3.159343 2.787205 4.251132 4.253157 21 22 23 21 H 0.000000 22 H 4.457754 0.000000 23 H 4.731978 2.329975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.198555 -0.667807 1.388087 2 1 0 2.026582 -1.201131 1.890739 3 6 0 1.594802 0.713390 1.173644 4 1 0 2.624179 0.859801 1.549018 5 6 0 0.907025 -1.446801 0.093014 6 1 0 0.591066 -2.469670 0.297970 7 6 0 1.570140 0.985283 -0.291702 8 1 0 1.634135 2.050869 -0.520013 9 6 0 2.535014 0.116443 -0.935674 10 6 0 2.084138 -1.289482 -0.744390 11 6 0 -1.103064 -0.679713 -1.143028 12 6 0 -0.671115 0.607248 -1.225868 13 1 0 3.597098 0.230567 -0.747274 14 1 0 2.920465 -1.897612 -0.398047 15 6 0 -1.074122 1.312863 -0.138291 16 6 0 -1.832846 -0.862278 -0.019604 17 8 0 -1.881492 0.413131 0.660886 18 8 0 -1.049675 2.506474 0.153558 19 8 0 -2.546675 -1.779876 0.378995 20 1 0 0.916845 1.416621 1.690414 21 1 0 0.311094 -0.717155 2.044563 22 1 0 -1.311241 -1.189863 -2.080500 23 1 0 -0.738649 1.064856 -2.211502 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2389375 0.7999951 0.6396014 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 465.2259116137 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001412 0.003237 -0.004046 Ang= 0.62 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) = 0.196485683050 A.U. after 18 cycles NFock= 17 Conv=0.51D-08 -V/T= 1.0042 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 -0.024459696 -0.051583632 0.034592428 2 1 -0.009402037 -0.006968340 -0.011174003 3 6 0.017901394 0.012773756 0.033781032 4 1 0.004857908 0.011623117 -0.010141594 5 6 -0.029301557 0.024326536 -0.040482739 6 1 -0.002179654 -0.008969185 0.015403326 7 6 -0.017321842 0.067598890 -0.013919632 8 1 0.004473152 0.002877214 0.015535032 9 6 -0.008800579 -0.128223504 0.004763828 10 6 0.094974738 0.039797698 -0.010113676 11 6 -0.114952369 0.076863319 0.003138510 12 6 -0.086003153 0.091106037 0.020931621 13 1 -0.011519890 0.036020327 0.018279748 14 1 -0.042606995 -0.001464270 0.013954388 15 6 0.130624355 -0.038705117 -0.015670477 16 6 0.077899873 -0.115941348 -0.015519472 17 8 0.007715180 -0.005791390 -0.011995729 18 8 0.001244274 -0.016394203 -0.009127153 19 8 0.015373279 0.003357319 -0.010111033 20 1 0.014310172 -0.001240292 0.002093148 21 1 0.005627804 -0.012938913 0.002928484 22 1 -0.022607166 -0.006101657 -0.008204572 23 1 -0.005847193 0.027977635 -0.008941464 ------------------------------------------------------------------- Cartesian Forces: Max 0.130624355 RMS 0.042232812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148744202 RMS 0.021391155 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 --- -0.06414 0.00145 0.00288 0.00423 0.00740 Eigenvalues --- 0.01276 0.01451 0.01506 0.01555 0.02204 Eigenvalues --- 0.02375 0.02485 0.02651 0.03056 0.03131 Eigenvalues --- 0.03481 0.03589 0.03729 0.03943 0.04229 Eigenvalues --- 0.04582 0.04793 0.05135 0.05598 0.05701 Eigenvalues --- 0.06185 0.06394 0.06951 0.07898 0.08328 Eigenvalues --- 0.08653 0.08865 0.10303 0.11083 0.12713 Eigenvalues --- 0.13095 0.14924 0.16900 0.17936 0.19254 Eigenvalues --- 0.19984 0.23366 0.24404 0.26526 0.31594 Eigenvalues --- 0.39277 0.39853 0.40058 0.40190 0.40589 Eigenvalues --- 0.40977 0.42327 0.42374 0.43314 0.44113 Eigenvalues --- 0.49889 0.50802 0.79388 0.94724 0.95178 Eigenvalues --- 0.96529 1.44597 1.49905 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R9 R12 1 -0.61981 -0.55131 -0.25450 0.11820 0.11313 D65 D67 A38 D63 A20 1 0.11081 0.10288 0.09430 -0.08884 -0.08444 RFO step: Lambda0=1.908059736D-06 Lambda=-1.34096136D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.700 Iteration 1 RMS(Cart)= 0.05564622 RMS(Int)= 0.00197598 Iteration 2 RMS(Cart)= 0.00190504 RMS(Int)= 0.00074357 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00074356 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08960 0.01434 0.00000 0.01807 0.01807 2.10767 R2 2.74544 0.05705 0.00000 0.05439 0.05453 2.79997 R3 2.90860 -0.01860 0.00000 -0.04545 -0.04525 2.86335 R4 2.08811 0.01414 0.00000 0.01615 0.01615 2.10426 R5 2.08895 0.01433 0.00000 0.01662 0.01662 2.10557 R6 2.81675 0.00535 0.00000 0.00186 0.00176 2.81851 R7 2.08831 0.01431 0.00000 0.01576 0.01576 2.10407 R8 2.05980 0.00775 0.00000 0.01182 0.01182 2.07161 R9 2.74602 -0.01435 0.00000 -0.05245 -0.05190 2.69412 R10 4.68891 -0.02631 0.00000 -0.08309 -0.08365 4.60526 R11 2.06291 0.00890 0.00000 0.01082 0.01082 2.07374 R12 2.73884 -0.01564 0.00000 -0.04511 -0.04513 2.69371 R13 4.64381 -0.03408 0.00000 -0.09378 -0.09363 4.55018 R14 2.81341 -0.03495 0.00000 -0.08178 -0.08113 2.73228 R15 2.04976 0.00651 0.00000 0.01096 0.01096 2.06072 R16 2.06077 0.00871 0.00000 0.01132 0.01132 2.07209 R17 2.57010 0.04702 0.00000 0.02856 0.02833 2.59843 R18 2.55497 0.14874 0.00000 0.08826 0.08841 2.64338 R19 2.05489 0.01246 0.00000 0.00760 0.00760 2.06250 R20 2.56553 0.14691 0.00000 0.08972 0.08990 2.65543 R21 2.05749 0.01397 0.00000 0.00821 0.00821 2.06570 R22 2.73851 0.01143 0.00000 -0.03019 -0.03059 2.70792 R23 2.32250 -0.00713 0.00000 -0.01255 -0.01255 2.30995 R24 2.73332 0.01080 0.00000 -0.02892 -0.02934 2.70398 R25 2.32246 -0.00724 0.00000 -0.01274 -0.01274 2.30972 A1 1.89800 0.00266 0.00000 0.00388 0.00405 1.90204 A2 1.85481 -0.00331 0.00000 -0.01146 -0.01128 1.84353 A3 1.88579 -0.00216 0.00000 -0.00306 -0.00315 1.88265 A4 1.99174 -0.00778 0.00000 -0.01262 -0.01338 1.97836 A5 1.92752 0.00792 0.00000 0.00942 0.00953 1.93704 A6 1.90198 0.00239 0.00000 0.01328 0.01357 1.91555 A7 1.90686 -0.00177 0.00000 -0.00481 -0.00446 1.90240 A8 1.89021 -0.00189 0.00000 0.01085 0.00978 1.89999 A9 1.94834 0.00750 0.00000 0.00801 0.00825 1.95659 A10 1.90189 -0.00109 0.00000 -0.01168 -0.01138 1.89051 A11 1.90520 -0.00219 0.00000 -0.00271 -0.00288 1.90232 A12 1.91080 -0.00070 0.00000 -0.00011 0.00011 1.91091 A13 1.95157 -0.00334 0.00000 0.01297 0.01125 1.96281 A14 1.85111 0.01834 0.00000 0.06056 0.05896 1.91007 A15 1.99997 -0.00048 0.00000 -0.03534 -0.03452 1.96546 A16 2.03171 0.01122 0.00000 0.02156 0.01919 2.05090 A17 1.72031 -0.00540 0.00000 -0.01929 -0.01928 1.70103 A18 1.91313 -0.02294 0.00000 -0.05120 -0.05018 1.86295 A19 1.96350 0.00201 0.00000 0.02161 0.02052 1.98402 A20 1.89277 0.01058 0.00000 0.03781 0.03453 1.92731 A21 1.93986 -0.00116 0.00000 -0.03271 -0.03189 1.90797 A22 2.04116 0.01353 0.00000 0.02931 0.02756 2.06872 A23 1.69524 -0.00616 0.00000 -0.01863 -0.01878 1.67647 A24 1.92416 -0.02247 0.00000 -0.05124 -0.04958 1.87458 A25 1.88326 0.01960 0.00000 0.04707 0.04651 1.92977 A26 2.10786 0.00646 0.00000 0.02121 0.01903 2.12689 A27 1.95366 -0.00785 0.00000 0.01044 0.00729 1.96095 A28 2.00600 0.00829 0.00000 0.01143 0.01141 2.01742 A29 1.95826 0.01040 0.00000 0.04523 0.04294 2.00120 A30 1.91258 0.00322 0.00000 0.03685 0.03353 1.94611 A31 1.63644 0.00626 0.00000 0.02659 0.02598 1.66242 A32 1.55240 0.00071 0.00000 -0.00194 -0.00131 1.55109 A33 2.02586 -0.01200 0.00000 -0.04558 -0.04558 1.98028 A34 1.92817 -0.01559 0.00000 -0.02077 -0.02036 1.90781 A35 2.04006 0.00383 0.00000 0.01798 0.01836 2.05842 A36 2.15276 0.01334 0.00000 0.01526 0.01456 2.16732 A37 1.99553 -0.00808 0.00000 -0.01748 -0.01753 1.97800 A38 1.45680 0.01594 0.00000 0.02687 0.02647 1.48327 A39 1.91351 -0.01169 0.00000 -0.04329 -0.04291 1.87060 A40 1.92703 -0.02057 0.00000 -0.02871 -0.02810 1.89893 A41 2.01878 0.01195 0.00000 0.03623 0.03549 2.05427 A42 2.08098 0.01156 0.00000 0.01732 0.01743 2.09842 A43 1.85926 0.00623 0.00000 0.02142 0.02124 1.88050 A44 2.33104 0.01666 0.00000 0.01960 0.01950 2.35054 A45 2.07500 -0.02084 0.00000 -0.03538 -0.03564 2.03936 A46 1.86503 0.00253 0.00000 0.01701 0.01690 1.88193 A47 2.32378 0.01831 0.00000 0.02144 0.02141 2.34518 A48 2.07857 -0.01970 0.00000 -0.03484 -0.03495 2.04362 A49 1.84344 0.02771 0.00000 0.01161 0.01079 1.85423 D1 0.02088 -0.00114 0.00000 0.00108 0.00112 0.02199 D2 2.09030 -0.00455 0.00000 -0.00940 -0.00947 2.08083 D3 -2.08803 -0.00203 0.00000 0.00254 0.00243 -2.08560 D4 -2.04621 0.00608 0.00000 0.02080 0.02082 -2.02539 D5 0.02321 0.00267 0.00000 0.01031 0.01023 0.03344 D6 2.12806 0.00519 0.00000 0.02226 0.02213 2.15020 D7 2.08735 0.00250 0.00000 0.00524 0.00542 2.09278 D8 -2.12641 -0.00091 0.00000 -0.00524 -0.00516 -2.13157 D9 -0.02156 0.00161 0.00000 0.00670 0.00674 -0.01482 D10 1.07348 0.00775 0.00000 0.02981 0.03022 1.10370 D11 -1.15816 -0.01765 0.00000 -0.05064 -0.05112 -1.20927 D12 3.01216 -0.00147 0.00000 -0.00745 -0.00726 3.00490 D13 -3.11817 0.00419 0.00000 0.01932 0.01997 -3.09821 D14 0.93337 -0.02121 0.00000 -0.06113 -0.06137 0.87200 D15 -1.17949 -0.00503 0.00000 -0.01793 -0.01752 -1.19701 D16 -0.95476 0.01084 0.00000 0.03285 0.03323 -0.92153 D17 3.09679 -0.01457 0.00000 -0.04760 -0.04811 3.04868 D18 0.98392 0.00161 0.00000 -0.00440 -0.00425 0.97966 D19 2.91483 -0.00246 0.00000 -0.01403 -0.01443 2.90040 D20 -1.08297 0.02623 0.00000 0.07441 0.07448 -1.00850 D21 1.03486 0.00455 0.00000 0.01512 0.01537 1.05023 D22 -1.29579 -0.00629 0.00000 -0.02019 -0.02067 -1.31645 D23 0.98960 0.02240 0.00000 0.06826 0.06824 1.05784 D24 3.10743 0.00072 0.00000 0.00896 0.00913 3.11657 D25 0.78679 -0.01002 0.00000 -0.03053 -0.03082 0.75596 D26 3.07217 0.01867 0.00000 0.05791 0.05808 3.13025 D27 -1.09318 -0.00301 0.00000 -0.00138 -0.00103 -1.09420 D28 -0.89681 0.00625 0.00000 0.03246 0.03389 -0.86292 D29 1.30375 0.02679 0.00000 0.13275 0.13441 1.43816 D30 -3.07991 -0.01204 0.00000 -0.04874 -0.04905 -3.12895 D31 -0.87935 0.00850 0.00000 0.05154 0.05148 -0.82787 D32 1.27115 0.00362 0.00000 -0.00275 -0.00239 1.26875 D33 -2.81148 0.02416 0.00000 0.09754 0.09813 -2.71335 D34 0.96706 0.00911 0.00000 0.02011 0.02087 0.98793 D35 -0.96068 0.02466 0.00000 0.04091 0.04118 -0.91951 D36 3.10440 0.01285 0.00000 0.04010 0.04002 -3.13876 D37 3.04108 0.00170 0.00000 0.00874 0.00916 3.05023 D38 1.11333 0.01725 0.00000 0.02955 0.02947 1.14280 D39 -1.10477 0.00544 0.00000 0.02873 0.02831 -1.07646 D40 -1.11133 0.00244 0.00000 0.00272 0.00285 -1.10848 D41 -3.03908 0.01799 0.00000 0.02353 0.02316 -3.01592 D42 1.02601 0.00618 0.00000 0.02272 0.02201 1.04801 D43 1.12301 -0.01777 0.00000 -0.06534 -0.06668 1.05633 D44 -1.15441 -0.03283 0.00000 -0.15054 -0.15169 -1.30610 D45 -2.91786 0.00595 0.00000 0.02372 0.02355 -2.89431 D46 1.08790 -0.00911 0.00000 -0.06147 -0.06146 1.02644 D47 -1.00446 -0.00915 0.00000 -0.01735 -0.01832 -1.02278 D48 3.00130 -0.02421 0.00000 -0.10254 -0.10333 2.89797 D49 -1.11260 -0.00437 0.00000 -0.01194 -0.01202 -1.12463 D50 0.79818 -0.02027 0.00000 -0.03234 -0.03211 0.76607 D51 2.87080 -0.00325 0.00000 -0.00749 -0.00816 2.86264 D52 3.11965 -0.00315 0.00000 -0.01572 -0.01563 3.10402 D53 -1.25276 -0.01905 0.00000 -0.03612 -0.03571 -1.28847 D54 0.81987 -0.00203 0.00000 -0.01127 -0.01176 0.80811 D55 0.98676 -0.00675 0.00000 -0.01982 -0.01991 0.96685 D56 2.89754 -0.02265 0.00000 -0.04022 -0.03999 2.85755 D57 -1.31302 -0.00563 0.00000 -0.01537 -0.01604 -1.32906 D58 -0.08114 -0.00007 0.00000 0.00190 0.00226 -0.07888 D59 -2.30506 -0.02368 0.00000 -0.10061 -0.10047 -2.40552 D60 2.27875 0.01965 0.00000 0.08245 0.08254 2.36129 D61 0.05484 -0.00396 0.00000 -0.02005 -0.02018 0.03465 D62 0.05732 0.00261 0.00000 0.00615 0.00619 0.06350 D63 -1.54857 -0.00322 0.00000 -0.00497 -0.00501 -1.55358 D64 2.30522 -0.01096 0.00000 -0.03966 -0.04020 2.26502 D65 1.63298 0.00466 0.00000 0.01261 0.01254 1.64552 D66 0.02709 -0.00118 0.00000 0.00148 0.00135 0.02844 D67 -2.40230 -0.00892 0.00000 -0.03320 -0.03384 -2.43614 D68 -2.06876 0.01137 0.00000 0.03630 0.03638 -2.03237 D69 2.60854 0.00553 0.00000 0.02517 0.02519 2.63373 D70 0.17915 -0.00220 0.00000 -0.00951 -0.01000 0.16915 D71 1.64488 0.00366 0.00000 0.01894 0.01872 1.66360 D72 -1.69548 0.00792 0.00000 0.03710 0.03703 -1.65845 D73 0.01088 -0.00321 0.00000 -0.00861 -0.00826 0.00262 D74 2.95371 0.00106 0.00000 0.00955 0.01004 2.96375 D75 -2.52755 -0.00587 0.00000 -0.03399 -0.03427 -2.56182 D76 0.41529 -0.00161 0.00000 -0.01583 -0.01596 0.39932 D77 -2.03492 0.00748 0.00000 0.01494 0.01525 -2.01967 D78 1.31892 -0.00157 0.00000 -0.01363 -0.01348 1.30544 D79 -0.05265 0.00375 0.00000 0.00478 0.00453 -0.04813 D80 -2.98201 -0.00530 0.00000 -0.02380 -0.02420 -3.00621 D81 2.34801 0.01128 0.00000 0.04858 0.04839 2.39640 D82 -0.58134 0.00223 0.00000 0.02001 0.01966 -0.56168 D83 0.05703 -0.00430 0.00000 -0.00872 -0.00849 0.04854 D84 3.02338 0.00797 0.00000 0.02152 0.02080 3.04418 D85 -0.04156 0.00395 0.00000 0.01025 0.00995 -0.03161 D86 -3.01752 -0.00429 0.00000 -0.01142 -0.01107 -3.02859 Item Value Threshold Converged? Maximum Force 0.148744 0.000450 NO RMS Force 0.021391 0.000300 NO Maximum Displacement 0.208126 0.001800 NO RMS Displacement 0.055607 0.001200 NO Predicted change in Energy=-7.668427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098473 -0.270708 -0.480142 2 1 0 -0.456954 -0.396308 -1.528796 3 6 0 0.714728 0.964845 -0.393608 4 1 0 0.735586 1.456153 -1.393439 5 6 0 -1.347908 -0.228575 0.376033 6 1 0 -1.915524 -1.165537 0.335030 7 6 0 0.070796 1.899082 0.574433 8 1 0 0.718515 2.729495 0.882825 9 6 0 -1.264755 2.191060 0.170752 10 6 0 -2.056473 0.982203 0.122119 11 6 0 -0.850778 -0.263854 2.761526 12 6 0 -0.044021 0.849394 2.738391 13 1 0 -1.480981 2.862199 -0.661098 14 1 0 -2.699578 0.958370 -0.765669 15 6 0 1.276386 0.446410 2.476297 16 6 0 -0.069701 -1.405529 2.553704 17 8 0 1.288763 -0.984306 2.396944 18 8 0 2.361579 1.009016 2.470508 19 8 0 -0.273371 -2.607648 2.639286 20 1 0 1.759636 0.756898 -0.070132 21 1 0 0.508139 -1.166605 -0.216833 22 1 0 -1.741632 -0.236780 3.391494 23 1 0 -0.244204 1.637292 3.469186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115329 0.000000 3 C 1.481680 2.124672 0.000000 4 H 2.124102 2.207280 1.114217 0.000000 5 C 1.515222 2.109575 2.504210 3.210963 0.000000 6 H 2.183323 2.488571 3.462321 4.109653 1.096251 7 C 2.418422 3.157674 1.491492 2.123829 2.564957 8 H 3.395050 4.119258 2.177908 2.608269 3.643778 9 C 2.800745 3.199293 2.395925 2.643510 2.429750 10 C 2.401305 2.680350 2.818835 3.212030 1.425665 11 C 3.327826 4.310395 3.730333 4.768512 2.436998 12 C 3.408305 4.464434 3.224662 4.248289 2.905662 13 H 3.429165 3.524117 2.914213 2.725153 3.262857 14 H 2.891004 2.728897 3.434524 3.527355 2.130572 15 C 3.338417 4.444706 2.969947 4.035703 3.428357 16 C 3.239270 4.223186 3.862726 4.941421 2.785908 17 O 3.272807 4.336439 3.451939 4.541898 3.406940 18 O 4.049183 5.090530 3.304123 4.215906 4.436073 19 O 3.901629 4.721931 4.789310 5.813376 3.454987 20 H 2.162557 2.893243 1.113423 1.813498 3.290448 21 H 1.113527 1.801668 2.148723 2.883573 2.162475 22 H 4.206030 5.087740 4.669540 5.647850 3.041067 23 H 4.388495 5.400057 4.036448 4.963660 3.777197 6 7 8 9 10 6 H 0.000000 7 C 3.659873 0.000000 8 H 4.733869 1.097375 0.000000 9 C 3.423044 1.425450 2.174930 0.000000 10 C 2.162865 2.360197 3.366342 1.445862 0.000000 11 C 2.799036 3.211070 3.866825 3.593061 3.157979 12 C 3.652207 2.407850 2.749430 3.143728 3.303404 13 H 4.171781 2.205026 2.690555 1.090484 2.116366 14 H 2.517392 3.218040 4.187812 2.110717 1.096504 15 C 4.167936 2.679699 2.839516 3.849252 4.115480 16 C 2.896062 3.854570 4.528967 4.476836 3.944760 17 O 3.814681 3.622004 4.050932 4.643203 4.498065 18 O 5.251910 3.104030 2.860148 4.453808 5.003482 19 O 3.175838 4.969174 5.705619 5.486720 4.733141 20 H 4.167339 2.138277 2.425531 3.355859 3.827586 21 H 2.485698 3.196217 4.053776 3.816712 3.362960 22 H 3.199187 3.972736 4.598318 4.061403 3.503406 23 H 4.524610 2.923586 2.967996 3.496834 3.862165 11 12 13 14 15 11 C 0.000000 12 C 1.375032 0.000000 13 H 4.678004 4.203898 0.000000 14 H 4.165693 4.397987 2.262847 0.000000 15 C 2.260677 1.405192 4.825179 5.155651 0.000000 16 C 1.398818 2.262620 5.526315 4.850001 2.290769 17 O 2.286834 2.292457 5.640806 5.448209 1.432968 18 O 3.467582 2.425727 5.292117 6.007555 1.222375 19 O 2.416964 3.466059 6.501545 5.495152 3.428642 20 H 3.984280 3.339092 3.909365 4.517627 2.610409 21 H 3.395915 3.619735 4.515001 3.886668 3.231868 22 H 1.091427 2.118537 5.108337 4.430356 3.226882 23 H 2.117327 1.093123 4.482104 4.942044 2.171687 16 17 18 19 20 16 C 0.000000 17 O 1.430884 0.000000 18 O 3.427546 2.264879 0.000000 19 O 1.222251 2.265885 4.477913 0.000000 20 H 3.860969 3.056137 2.623119 4.774331 0.000000 21 H 2.840221 2.733941 3.923056 3.293141 2.299485 22 H 2.205270 3.275854 4.385950 2.888360 5.022861 23 H 3.182345 3.220632 2.860453 4.325402 4.161399 21 22 23 21 H 0.000000 22 H 4.352707 0.000000 23 H 4.691971 2.400099 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104595 -0.648977 1.416868 2 1 0 1.917199 -1.157945 1.986592 3 6 0 1.482720 0.767006 1.199179 4 1 0 2.489549 0.945753 1.641700 5 6 0 0.954087 -1.435049 0.130269 6 1 0 0.632063 -2.468119 0.305861 7 6 0 1.562943 1.024609 -0.267707 8 1 0 1.599905 2.090371 -0.526583 9 6 0 2.502914 0.143029 -0.876951 10 6 0 2.105479 -1.233967 -0.686056 11 6 0 -0.970854 -0.722474 -1.183427 12 6 0 -0.583300 0.593926 -1.270649 13 1 0 3.578727 0.283271 -0.766882 14 1 0 2.963003 -1.868259 -0.431800 15 6 0 -1.101420 1.292611 -0.167038 16 6 0 -1.772887 -0.894427 -0.050347 17 8 0 -1.893785 0.375607 0.597592 18 8 0 -1.150863 2.469706 0.158852 19 8 0 -2.472732 -1.803367 0.371484 20 1 0 0.753879 1.470985 1.660607 21 1 0 0.168738 -0.724293 2.015567 22 1 0 -1.094046 -1.281897 -2.112449 23 1 0 -0.575644 1.056842 -2.260885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2383528 0.8202310 0.6549567 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 466.7765850329 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999824 0.002883 0.013947 -0.012200 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) = 0.117224022079 A.U. after 17 cycles NFock= 16 Conv=0.84D-08 -V/T= 1.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006333673 -0.030303198 0.025449666 2 1 -0.004327806 -0.004730437 -0.006148450 3 6 0.009791079 -0.000616761 0.026981565 4 1 0.004099939 0.007050960 -0.004646711 5 6 -0.026867049 0.001169652 -0.021229522 6 1 -0.000970317 -0.005354829 0.012874043 7 6 -0.002116961 0.053025770 -0.003680009 8 1 0.001914328 0.000464539 0.010170932 9 6 -0.007434280 -0.085896126 -0.008488591 10 6 0.061998255 0.028272131 -0.021109827 11 6 -0.068799453 0.045112492 -0.007909099 12 6 -0.041964803 0.057026654 0.007550041 13 1 -0.008989474 0.032271882 0.022028217 14 1 -0.035914197 -0.002152969 0.019460464 15 6 0.071184852 -0.027281749 -0.001509054 16 6 0.046753101 -0.061505468 -0.004632830 17 8 0.002578043 -0.001636509 -0.009895207 18 8 0.006307895 -0.004498373 -0.006913097 19 8 0.005947288 -0.004832987 -0.007117856 20 1 0.007152808 -0.001888824 0.000201458 21 1 0.003440256 -0.006028272 0.001927063 22 1 -0.015045465 -0.007185760 -0.011101274 23 1 -0.002404368 0.019518180 -0.012261923 ------------------------------------------------------------------- Cartesian Forces: Max 0.085896126 RMS 0.026334876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084858905 RMS 0.013371401 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 --- -0.06648 0.00144 0.00288 0.00403 0.00699 Eigenvalues --- 0.01289 0.01503 0.01534 0.01879 0.02216 Eigenvalues --- 0.02343 0.02501 0.02635 0.03044 0.03240 Eigenvalues --- 0.03474 0.03570 0.03721 0.03962 0.04213 Eigenvalues --- 0.04546 0.04696 0.04865 0.05316 0.05683 Eigenvalues --- 0.06112 0.06361 0.06934 0.07899 0.07999 Eigenvalues --- 0.08659 0.08832 0.10199 0.11022 0.12507 Eigenvalues --- 0.13047 0.14874 0.16857 0.17974 0.19180 Eigenvalues --- 0.20127 0.23457 0.24490 0.26507 0.31979 Eigenvalues --- 0.39302 0.39852 0.40076 0.40190 0.40589 Eigenvalues --- 0.40979 0.42332 0.42376 0.43423 0.44142 Eigenvalues --- 0.49802 0.50770 0.78853 0.93639 0.95170 Eigenvalues --- 0.96606 1.44257 1.46449 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D65 R9 1 -0.63962 -0.56755 -0.25353 0.11637 0.11261 R12 A38 D67 D63 A32 1 0.11094 0.10098 0.09311 -0.09171 0.08491 RFO step: Lambda0=5.554237760D-03 Lambda=-9.39179375D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.05950400 RMS(Int)= 0.00338916 Iteration 2 RMS(Cart)= 0.00306415 RMS(Int)= 0.00118477 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00118474 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10767 0.00770 0.00000 0.01419 0.01419 2.12186 R2 2.79997 0.03487 0.00000 0.05663 0.05681 2.85678 R3 2.86335 -0.00572 0.00000 -0.02468 -0.02439 2.83897 R4 2.10426 0.00718 0.00000 0.01197 0.01197 2.11623 R5 2.10557 0.00736 0.00000 0.01314 0.01314 2.11870 R6 2.81851 0.00576 0.00000 -0.00564 -0.00578 2.81273 R7 2.10407 0.00712 0.00000 0.01244 0.01244 2.11651 R8 2.07161 0.00460 0.00000 0.00749 0.00749 2.07910 R9 2.69412 0.00113 0.00000 -0.04274 -0.04158 2.65253 R10 4.60526 -0.02708 0.00000 0.05421 0.05403 4.65929 R11 2.07374 0.00434 0.00000 0.00605 0.00605 2.07978 R12 2.69371 0.00002 0.00000 -0.04173 -0.04212 2.65159 R13 4.55018 -0.03040 0.00000 0.03786 0.03744 4.58761 R14 2.73228 -0.01253 0.00000 0.06336 0.06435 2.79663 R15 2.06072 0.00484 0.00000 0.00543 0.00543 2.06614 R16 2.07209 0.00535 0.00000 0.00248 0.00248 2.07457 R17 2.59843 0.03301 0.00000 0.01337 0.01276 2.61120 R18 2.64338 0.08486 0.00000 0.09847 0.09859 2.74198 R19 2.06250 0.00569 0.00000 0.00235 0.00235 2.06485 R20 2.65543 0.08391 0.00000 0.09854 0.09875 2.75418 R21 2.06570 0.00631 0.00000 0.00209 0.00209 2.06780 R22 2.70792 0.00685 0.00000 -0.01575 -0.01615 2.69177 R23 2.30995 0.00356 0.00000 0.00174 0.00174 2.31170 R24 2.70398 0.00702 0.00000 -0.01268 -0.01313 2.69084 R25 2.30972 0.00326 0.00000 0.00097 0.00097 2.31069 A1 1.90204 0.00126 0.00000 0.00385 0.00402 1.90606 A2 1.84353 -0.00198 0.00000 -0.01326 -0.01304 1.83049 A3 1.88265 -0.00132 0.00000 -0.00143 -0.00151 1.88113 A4 1.97836 -0.00427 0.00000 -0.00475 -0.00562 1.97275 A5 1.93704 0.00389 0.00000 0.00324 0.00345 1.94049 A6 1.91555 0.00219 0.00000 0.01158 0.01191 1.92746 A7 1.90240 -0.00140 0.00000 -0.00386 -0.00358 1.89883 A8 1.89999 0.00113 0.00000 0.02728 0.02598 1.92597 A9 1.95659 0.00324 0.00000 -0.00351 -0.00311 1.95348 A10 1.89051 -0.00144 0.00000 -0.01897 -0.01856 1.87195 A11 1.90232 -0.00127 0.00000 -0.00297 -0.00322 1.89910 A12 1.91091 -0.00042 0.00000 0.00131 0.00155 1.91246 A13 1.96281 0.00001 0.00000 0.02551 0.02205 1.98486 A14 1.91007 0.01376 0.00000 0.07462 0.07087 1.98095 A15 1.96546 -0.00509 0.00000 -0.05082 -0.04901 1.91645 A16 2.05090 0.00581 0.00000 0.02330 0.01835 2.06925 A17 1.70103 -0.00381 0.00000 -0.03355 -0.03358 1.66745 A18 1.86295 -0.01480 0.00000 -0.06549 -0.06323 1.79973 A19 1.98402 0.00287 0.00000 0.02415 0.02147 2.00549 A20 1.92731 0.00835 0.00000 0.06307 0.05827 1.98558 A21 1.90797 -0.00520 0.00000 -0.05036 -0.04831 1.85967 A22 2.06872 0.00718 0.00000 0.01971 0.01623 2.08495 A23 1.67647 -0.00430 0.00000 -0.03106 -0.03137 1.64510 A24 1.87458 -0.01399 0.00000 -0.05790 -0.05564 1.81893 A25 1.92977 0.01189 0.00000 0.02671 0.02493 1.95470 A26 2.12689 0.00364 0.00000 0.03865 0.03580 2.16269 A27 1.96095 -0.00259 0.00000 0.02062 0.01704 1.97799 A28 2.01742 0.00359 0.00000 0.00383 0.00326 2.02068 A29 2.00120 0.00834 0.00000 0.06775 0.06458 2.06578 A30 1.94611 0.00404 0.00000 0.03441 0.02916 1.97527 A31 1.66242 0.00617 0.00000 0.02351 0.02274 1.68516 A32 1.55109 0.00054 0.00000 -0.02990 -0.02955 1.52154 A33 1.98028 -0.01064 0.00000 -0.05603 -0.05595 1.92432 A34 1.90781 -0.00867 0.00000 -0.01205 -0.01176 1.89605 A35 2.05842 0.00404 0.00000 0.03525 0.03554 2.09396 A36 2.16732 0.00662 0.00000 0.01338 0.01077 2.17809 A37 1.97800 -0.00475 0.00000 -0.00886 -0.00940 1.96860 A38 1.48327 0.00981 0.00000 -0.00019 -0.00045 1.48282 A39 1.87060 -0.00992 0.00000 -0.06506 -0.06391 1.80669 A40 1.89893 -0.01095 0.00000 -0.01405 -0.01392 1.88500 A41 2.05427 0.00869 0.00000 0.04924 0.04814 2.10241 A42 2.09842 0.00596 0.00000 0.01614 0.01465 2.11307 A43 1.88050 0.00229 0.00000 0.00358 0.00363 1.88413 A44 2.35054 0.00880 0.00000 0.00973 0.00939 2.35993 A45 2.03936 -0.00983 0.00000 -0.00764 -0.00800 2.03135 A46 1.88193 0.00034 0.00000 0.00141 0.00145 1.88337 A47 2.34518 0.00980 0.00000 0.01125 0.01110 2.35629 A48 2.04362 -0.00939 0.00000 -0.00905 -0.00921 2.03442 A49 1.85423 0.01717 0.00000 0.02146 0.02091 1.87514 D1 0.02199 -0.00043 0.00000 -0.00273 -0.00267 0.01932 D2 2.08083 -0.00230 0.00000 -0.01213 -0.01224 2.06859 D3 -2.08560 0.00004 0.00000 0.00587 0.00574 -2.07986 D4 -2.02539 0.00380 0.00000 0.01416 0.01432 -2.01107 D5 0.03344 0.00193 0.00000 0.00476 0.00475 0.03819 D6 2.15020 0.00427 0.00000 0.02276 0.02273 2.17293 D7 2.09278 0.00108 0.00000 -0.00012 0.00008 2.09286 D8 -2.13157 -0.00079 0.00000 -0.00953 -0.00949 -2.14106 D9 -0.01482 0.00155 0.00000 0.00848 0.00849 -0.00633 D10 1.10370 0.00689 0.00000 0.05298 0.05391 1.15762 D11 -1.20927 -0.01332 0.00000 -0.06710 -0.06800 -1.27728 D12 3.00490 -0.00075 0.00000 -0.00287 -0.00278 3.00211 D13 -3.09821 0.00475 0.00000 0.04639 0.04735 -3.05085 D14 0.87200 -0.01546 0.00000 -0.07369 -0.07456 0.79744 D15 -1.19701 -0.00289 0.00000 -0.00945 -0.00934 -1.20636 D16 -0.92153 0.00842 0.00000 0.05612 0.05699 -0.86454 D17 3.04868 -0.01179 0.00000 -0.06396 -0.06493 2.98375 D18 0.97966 0.00078 0.00000 0.00027 0.00029 0.97996 D19 2.90040 -0.00329 0.00000 -0.03396 -0.03431 2.86609 D20 -1.00850 0.01864 0.00000 0.08324 0.08437 -0.92412 D21 1.05023 0.00335 0.00000 0.01941 0.01978 1.07002 D22 -1.31645 -0.00514 0.00000 -0.03404 -0.03486 -1.35131 D23 1.05784 0.01679 0.00000 0.08316 0.08383 1.14167 D24 3.11657 0.00150 0.00000 0.01933 0.01924 3.13581 D25 0.75596 -0.00775 0.00000 -0.04796 -0.04855 0.70741 D26 3.13025 0.01417 0.00000 0.06923 0.07014 -3.08280 D27 -1.09420 -0.00111 0.00000 0.00540 0.00555 -1.08866 D28 -0.86292 0.00822 0.00000 0.06130 0.06269 -0.80022 D29 1.43816 0.02692 0.00000 0.18913 0.19159 1.62975 D30 -3.12895 -0.01037 0.00000 -0.06882 -0.06945 3.08478 D31 -0.82787 0.00833 0.00000 0.05901 0.05945 -0.76843 D32 1.26875 0.00105 0.00000 0.00333 0.00323 1.27199 D33 -2.71335 0.01975 0.00000 0.13116 0.13213 -2.58122 D34 0.98793 0.00493 0.00000 0.00561 0.00632 0.99425 D35 -0.91951 0.01352 0.00000 0.02015 0.02105 -0.89846 D36 -3.13876 0.00898 0.00000 0.03789 0.03745 -3.10132 D37 3.05023 0.00098 0.00000 -0.00226 -0.00207 3.04817 D38 1.14280 0.00957 0.00000 0.01228 0.01267 1.15546 D39 -1.07646 0.00503 0.00000 0.03002 0.02906 -1.04740 D40 -1.10848 0.00068 0.00000 -0.01351 -0.01384 -1.12232 D41 -3.01592 0.00926 0.00000 0.00104 0.00089 -3.01503 D42 1.04801 0.00472 0.00000 0.01877 0.01729 1.06530 D43 1.05633 -0.01600 0.00000 -0.09616 -0.09725 0.95908 D44 -1.30610 -0.03097 0.00000 -0.20903 -0.21034 -1.51644 D45 -2.89431 0.00506 0.00000 0.03112 0.03120 -2.86311 D46 1.02644 -0.00991 0.00000 -0.08175 -0.08189 0.94455 D47 -1.02278 -0.00604 0.00000 -0.03625 -0.03638 -1.05916 D48 2.89797 -0.02102 0.00000 -0.14912 -0.14946 2.74851 D49 -1.12463 -0.00297 0.00000 -0.01059 -0.01048 -1.13511 D50 0.76607 -0.01097 0.00000 -0.02643 -0.02623 0.73984 D51 2.86264 -0.00249 0.00000 -0.01462 -0.01491 2.84773 D52 3.10402 -0.00260 0.00000 -0.00788 -0.00775 3.09627 D53 -1.28847 -0.01061 0.00000 -0.02372 -0.02350 -1.31197 D54 0.80811 -0.00212 0.00000 -0.01191 -0.01219 0.79592 D55 0.96685 -0.00404 0.00000 0.00295 0.00285 0.96970 D56 2.85755 -0.01205 0.00000 -0.01289 -0.01290 2.84464 D57 -1.32906 -0.00356 0.00000 -0.00108 -0.00159 -1.33065 D58 -0.07888 0.00074 0.00000 0.00836 0.00898 -0.06990 D59 -2.40552 -0.01940 0.00000 -0.13170 -0.13069 -2.53621 D60 2.36129 0.01636 0.00000 0.11803 0.11788 2.47917 D61 0.03465 -0.00378 0.00000 -0.02202 -0.02179 0.01286 D62 0.06350 0.00208 0.00000 0.00872 0.00867 0.07217 D63 -1.55358 -0.00256 0.00000 0.01842 0.01860 -1.53498 D64 2.26502 -0.00896 0.00000 -0.04933 -0.05016 2.21486 D65 1.64552 0.00399 0.00000 -0.01599 -0.01612 1.62940 D66 0.02844 -0.00065 0.00000 -0.00629 -0.00619 0.02225 D67 -2.43614 -0.00704 0.00000 -0.07404 -0.07495 -2.51110 D68 -2.03237 0.00912 0.00000 0.04600 0.04610 -1.98627 D69 2.63373 0.00448 0.00000 0.05570 0.05604 2.68976 D70 0.16915 -0.00191 0.00000 -0.01205 -0.01273 0.15642 D71 1.66360 0.00438 0.00000 0.01628 0.01613 1.67973 D72 -1.65845 0.00848 0.00000 0.04098 0.04095 -1.61750 D73 0.00262 -0.00224 0.00000 0.00198 0.00217 0.00479 D74 2.96375 0.00185 0.00000 0.02667 0.02700 2.99075 D75 -2.56182 -0.00633 0.00000 -0.07218 -0.07255 -2.63437 D76 0.39932 -0.00223 0.00000 -0.04748 -0.04773 0.35159 D77 -2.01967 0.00483 0.00000 0.01709 0.01750 -2.00217 D78 1.30544 -0.00286 0.00000 -0.02223 -0.02192 1.28352 D79 -0.04813 0.00254 0.00000 0.00697 0.00683 -0.04129 D80 -3.00621 -0.00516 0.00000 -0.03234 -0.03258 -3.03879 D81 2.39640 0.01011 0.00000 0.09132 0.09121 2.48761 D82 -0.56168 0.00242 0.00000 0.05200 0.05179 -0.50989 D83 0.04854 -0.00326 0.00000 -0.00498 -0.00478 0.04376 D84 3.04418 0.00484 0.00000 0.02814 0.02801 3.07219 D85 -0.03161 0.00306 0.00000 0.00141 0.00124 -0.03038 D86 -3.02859 -0.00231 0.00000 -0.02059 -0.02054 -3.04913 Item Value Threshold Converged? Maximum Force 0.084859 0.000450 NO RMS Force 0.013371 0.000300 NO Maximum Displacement 0.257560 0.001800 NO RMS Displacement 0.059227 0.001200 NO Predicted change in Energy=-5.611340D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074879 -0.319161 -0.456176 2 1 0 -0.390147 -0.473764 -1.522697 3 6 0 0.746907 0.945970 -0.358839 4 1 0 0.811659 1.413774 -1.375690 5 6 0 -1.359581 -0.246615 0.319214 6 1 0 -1.923452 -1.191274 0.330996 7 6 0 0.079567 1.928978 0.537698 8 1 0 0.722106 2.753978 0.880891 9 6 0 -1.255786 2.190798 0.195432 10 6 0 -2.063153 0.952475 0.125744 11 6 0 -0.876190 -0.227883 2.736880 12 6 0 -0.059151 0.886411 2.725699 13 1 0 -1.562091 2.948845 -0.530496 14 1 0 -2.835873 0.983809 -0.653440 15 6 0 1.303400 0.443240 2.458835 16 6 0 -0.058426 -1.404742 2.509631 17 8 0 1.292264 -0.978002 2.364319 18 8 0 2.401578 0.981434 2.430392 19 8 0 -0.248681 -2.611775 2.554711 20 1 0 1.784077 0.743460 0.012218 21 1 0 0.521081 -1.213918 -0.142601 22 1 0 -1.807203 -0.216465 3.308732 23 1 0 -0.258250 1.726992 3.397358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122838 0.000000 3 C 1.511741 2.159422 0.000000 4 H 2.152793 2.242487 1.121169 0.000000 5 C 1.502316 2.093809 2.513823 3.216189 0.000000 6 H 2.190307 2.510383 3.489198 4.144862 1.100214 7 C 2.462878 3.199848 1.488431 2.112451 2.617649 8 H 3.444868 4.175244 2.192359 2.626086 3.694923 9 C 2.849391 3.286516 2.422311 2.710446 2.442760 10 C 2.430828 2.747811 2.851544 3.275919 1.403660 11 C 3.293332 4.294263 3.687255 4.738892 2.465588 12 C 3.402643 4.473087 3.188675 4.225850 2.960749 13 H 3.591266 3.751289 3.061445 2.950506 3.312700 14 H 3.059368 2.976861 3.595070 3.743128 2.153935 15 C 3.313336 4.422849 2.915768 3.985890 3.485017 16 C 3.158285 4.151678 3.795066 4.878196 2.798604 17 O 3.202864 4.265403 3.378560 4.465337 3.427778 18 O 4.019535 5.053538 3.243301 4.147411 4.484584 19 O 3.788367 4.606123 4.705053 5.725157 3.438826 20 H 2.191865 2.926576 1.120007 1.822417 3.310148 21 H 1.119860 1.811858 2.182401 2.917140 2.164679 22 H 4.145603 5.041524 4.617988 5.608915 3.022994 23 H 4.366931 5.391444 3.966024 4.901509 3.818772 6 7 8 9 10 6 H 0.000000 7 C 3.713594 0.000000 8 H 4.781880 1.100574 0.000000 9 C 3.450010 1.403162 2.167737 0.000000 10 C 2.158079 2.390505 3.401960 1.479913 0.000000 11 C 2.795203 3.225201 3.858852 3.528891 3.101638 12 C 3.677907 2.427660 2.738883 3.087979 3.283315 13 H 4.244212 2.208214 2.692126 1.093357 2.160372 14 H 2.555898 3.288152 4.259916 2.161962 1.097818 15 C 4.196654 2.719549 2.857852 3.837497 4.127507 16 C 2.875819 3.875726 4.533980 4.440394 3.906190 17 O 3.810605 3.641113 4.056268 4.608462 4.471776 18 O 5.275795 3.141952 2.891970 4.453529 5.024547 19 O 3.125314 4.979410 5.703982 5.444738 4.679324 20 H 4.194113 2.141714 2.434042 3.371813 3.854576 21 H 2.490089 3.245849 4.102700 3.855336 3.382829 22 H 3.135392 3.980132 4.595144 3.973867 3.400492 23 H 4.548819 2.886619 2.889360 3.385635 3.815890 11 12 13 14 15 11 C 0.000000 12 C 1.381785 0.000000 13 H 4.608449 4.137060 0.000000 14 H 4.099125 4.374728 2.344995 0.000000 15 C 2.297461 1.457450 4.839958 5.206923 0.000000 16 C 1.450992 2.301320 5.518795 4.839876 2.296125 17 O 2.324579 2.330869 5.652205 5.476959 1.424425 18 O 3.507156 2.480206 5.324306 6.077904 1.223298 19 O 2.471820 3.507487 6.493385 5.469371 3.428012 20 H 3.929925 3.283428 4.044144 4.673842 2.511397 21 H 3.349036 3.602111 4.671045 4.044762 3.182085 22 H 1.092672 2.147545 4.981861 4.265867 3.291411 23 H 2.153977 1.094231 4.315201 4.858541 2.228810 16 17 18 19 20 16 C 0.000000 17 O 1.423933 0.000000 18 O 3.428081 2.252628 0.000000 19 O 1.222766 2.253880 4.466596 0.000000 20 H 3.774475 2.955958 2.507091 4.674824 0.000000 21 H 2.721503 2.633445 3.869902 3.134012 2.334622 22 H 2.260263 3.328446 4.463214 2.955512 4.968476 23 H 3.261250 3.284548 2.926699 4.419847 4.074016 21 22 23 21 H 0.000000 22 H 4.281066 0.000000 23 H 4.667721 2.486792 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.008062 -0.648161 1.450038 2 1 0 1.788410 -1.136774 2.092750 3 6 0 1.383369 0.798944 1.225549 4 1 0 2.356316 1.004304 1.743448 5 6 0 0.991927 -1.454575 0.182605 6 1 0 0.633161 -2.485727 0.318559 7 6 0 1.591390 1.060722 -0.224839 8 1 0 1.598131 2.124344 -0.507550 9 6 0 2.496733 0.178904 -0.834442 10 6 0 2.112452 -1.236131 -0.634078 11 6 0 -0.887448 -0.734610 -1.241728 12 6 0 -0.523875 0.596080 -1.321787 13 1 0 3.578691 0.334729 -0.857121 14 1 0 2.974812 -1.906942 -0.526600 15 6 0 -1.117870 1.294282 -0.188718 16 6 0 -1.741012 -0.913091 -0.082008 17 8 0 -1.896380 0.355066 0.546660 18 8 0 -1.193227 2.461598 0.169263 19 8 0 -2.422017 -1.828509 0.357765 20 1 0 0.606406 1.499421 1.625643 21 1 0 0.025513 -0.733765 1.980468 22 1 0 -0.930752 -1.344158 -2.147546 23 1 0 -0.420058 1.085152 -2.295117 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2141415 0.8308087 0.6610163 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 466.1919267883 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.000362 0.012673 -0.006066 Ang= 1.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.618599939619E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 1.0013 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 0.004542092 -0.009112741 0.022897906 2 1 -0.000545380 -0.002530812 -0.001664737 3 6 0.000277679 -0.014924309 0.022914909 4 1 0.003061780 0.003294752 -0.000551801 5 6 -0.030660836 0.007368627 -0.028159983 6 1 0.000699267 -0.002244691 0.009426216 7 6 -0.009775288 0.046851583 -0.016072541 8 1 0.000941840 -0.000763395 0.005101156 9 6 -0.007125118 -0.083656578 -0.016185902 10 6 0.064277903 0.029530440 -0.024662053 11 6 -0.015074153 0.027117830 0.001295302 12 6 -0.013243451 0.007321183 0.013454690 13 1 -0.007661500 0.024033614 0.027197571 14 1 -0.026823481 -0.001821836 0.025224887 15 6 0.027199874 -0.012279570 0.003406841 16 6 0.018789813 -0.022643732 0.000024307 17 8 -0.002014095 0.001563068 -0.006236040 18 8 -0.003640506 -0.004808899 -0.003605163 19 8 0.003231624 0.004678285 -0.005224860 20 1 0.002033192 -0.002362331 -0.001982969 21 1 0.001675042 -0.000681008 0.000884938 22 1 -0.009348515 -0.007218219 -0.012710748 23 1 -0.000817783 0.013288739 -0.014771925 ------------------------------------------------------------------- Cartesian Forces: Max 0.083656578 RMS 0.019236613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028792489 RMS 0.007470291 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 --- -0.06537 0.00143 0.00281 0.00396 0.00809 Eigenvalues --- 0.01175 0.01297 0.01504 0.01555 0.02203 Eigenvalues --- 0.02334 0.02449 0.02629 0.02996 0.03082 Eigenvalues --- 0.03435 0.03568 0.03726 0.03950 0.04197 Eigenvalues --- 0.04468 0.04667 0.04973 0.05571 0.05984 Eigenvalues --- 0.06101 0.06327 0.06906 0.07823 0.07927 Eigenvalues --- 0.08680 0.08812 0.10064 0.10956 0.12434 Eigenvalues --- 0.12939 0.14811 0.16797 0.17687 0.19104 Eigenvalues --- 0.19786 0.23274 0.24338 0.26450 0.31866 Eigenvalues --- 0.39300 0.39852 0.40078 0.40190 0.40588 Eigenvalues --- 0.40990 0.42331 0.42375 0.43397 0.44149 Eigenvalues --- 0.49796 0.50727 0.78864 0.93770 0.95171 Eigenvalues --- 0.96625 1.44261 1.46500 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R9 R12 1 0.65484 0.58149 0.19561 -0.11915 -0.11393 D65 A38 D67 D63 A26 1 -0.10709 -0.09275 -0.08495 0.07998 0.07665 RFO step: Lambda0=6.993902515D-04 Lambda=-6.90518667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.05996348 RMS(Int)= 0.00534462 Iteration 2 RMS(Cart)= 0.00474613 RMS(Int)= 0.00143854 Iteration 3 RMS(Cart)= 0.00004253 RMS(Int)= 0.00143781 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00143781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12186 0.00208 0.00000 0.00493 0.00493 2.12679 R2 2.85678 0.00597 0.00000 0.03131 0.03117 2.88795 R3 2.83897 -0.00488 0.00000 -0.00977 -0.00974 2.82923 R4 2.11623 0.00168 0.00000 0.00138 0.00138 2.11761 R5 2.11870 0.00205 0.00000 0.00503 0.00503 2.12373 R6 2.81273 0.00278 0.00000 -0.00209 -0.00221 2.81052 R7 2.11651 0.00165 0.00000 0.00153 0.00153 2.11804 R8 2.07910 0.00167 0.00000 0.00224 0.00224 2.08134 R9 2.65253 -0.00929 0.00000 -0.05092 -0.04963 2.60290 R10 4.65929 -0.01312 0.00000 0.00785 0.00745 4.66674 R11 2.07978 0.00157 0.00000 0.00022 0.00022 2.08000 R12 2.65159 -0.00837 0.00000 -0.03685 -0.03663 2.61496 R13 4.58761 -0.01373 0.00000 0.01791 0.01746 4.60508 R14 2.79663 -0.02879 0.00000 -0.12298 -0.12126 2.67538 R15 2.06614 0.00075 0.00000 0.00387 0.00387 2.07002 R16 2.07457 0.00092 0.00000 0.00122 0.00122 2.07579 R17 2.61120 0.00122 0.00000 -0.02370 -0.02500 2.58619 R18 2.74198 0.02780 0.00000 0.06705 0.06725 2.80923 R19 2.06485 0.00124 0.00000 0.00042 0.00042 2.06527 R20 2.75418 0.02755 0.00000 0.06658 0.06653 2.82071 R21 2.06780 0.00129 0.00000 -0.00050 -0.00050 2.06730 R22 2.69177 -0.00260 0.00000 -0.00870 -0.00898 2.68280 R23 2.31170 -0.00530 0.00000 -0.00668 -0.00668 2.30502 R24 2.69084 -0.00244 0.00000 -0.00850 -0.00863 2.68222 R25 2.31069 -0.00531 0.00000 -0.00679 -0.00679 2.30390 A1 1.90606 -0.00052 0.00000 -0.00576 -0.00541 1.90065 A2 1.83049 -0.00053 0.00000 -0.00553 -0.00502 1.82547 A3 1.88113 -0.00081 0.00000 -0.00254 -0.00271 1.87842 A4 1.97275 -0.00331 0.00000 -0.01001 -0.01136 1.96139 A5 1.94049 0.00252 0.00000 0.00575 0.00607 1.94657 A6 1.92746 0.00250 0.00000 0.01731 0.01753 1.94499 A7 1.89883 -0.00156 0.00000 -0.00786 -0.00725 1.89157 A8 1.92597 -0.00063 0.00000 0.01254 0.01093 1.93690 A9 1.95348 0.00240 0.00000 -0.00025 -0.00027 1.95321 A10 1.87195 -0.00040 0.00000 -0.01376 -0.01351 1.85844 A11 1.89910 -0.00128 0.00000 -0.00874 -0.00892 1.89017 A12 1.91246 0.00132 0.00000 0.01692 0.01756 1.93002 A13 1.98486 -0.00015 0.00000 0.01395 0.01098 1.99585 A14 1.98095 0.00984 0.00000 0.06035 0.05648 2.03743 A15 1.91645 -0.00399 0.00000 -0.04926 -0.04744 1.86900 A16 2.06925 0.00303 0.00000 0.02419 0.02029 2.08953 A17 1.66745 -0.00334 0.00000 -0.02086 -0.02118 1.64627 A18 1.79973 -0.01077 0.00000 -0.06899 -0.06715 1.73258 A19 2.00549 0.00123 0.00000 0.01603 0.01417 2.01967 A20 1.98558 0.00607 0.00000 0.04623 0.04041 2.02599 A21 1.85967 -0.00335 0.00000 -0.04062 -0.03898 1.82068 A22 2.08495 0.00431 0.00000 0.02444 0.02172 2.10667 A23 1.64510 -0.00342 0.00000 -0.01835 -0.01892 1.62618 A24 1.81893 -0.01080 0.00000 -0.07293 -0.07003 1.74890 A25 1.95470 0.00888 0.00000 0.05617 0.05502 2.00972 A26 2.16269 0.00234 0.00000 -0.00372 -0.00954 2.15315 A27 1.97799 -0.00214 0.00000 0.03442 0.02988 2.00788 A28 2.02068 0.00383 0.00000 0.02358 0.02236 2.04304 A29 2.06578 0.00632 0.00000 0.04289 0.03758 2.10336 A30 1.97527 0.00145 0.00000 0.04021 0.03296 2.00823 A31 1.68516 0.00385 0.00000 0.03243 0.03179 1.71695 A32 1.52154 0.00082 0.00000 0.02820 0.02857 1.55011 A33 1.92432 -0.00880 0.00000 -0.09187 -0.09211 1.83222 A34 1.89605 -0.00272 0.00000 -0.00083 -0.00125 1.89480 A35 2.09396 0.00348 0.00000 0.03881 0.03941 2.13336 A36 2.17809 0.00158 0.00000 -0.01739 -0.01838 2.15971 A37 1.96860 -0.00401 0.00000 -0.02292 -0.02360 1.94500 A38 1.48282 0.00574 0.00000 0.05158 0.05156 1.53438 A39 1.80669 -0.00742 0.00000 -0.07813 -0.07706 1.72963 A40 1.88500 -0.00384 0.00000 -0.00182 -0.00120 1.88380 A41 2.10241 0.00578 0.00000 0.04471 0.04244 2.14485 A42 2.11307 0.00201 0.00000 -0.00757 -0.00746 2.10561 A43 1.88413 0.00199 0.00000 -0.00610 -0.00633 1.87780 A44 2.35993 0.00313 0.00000 0.00473 0.00466 2.36459 A45 2.03135 -0.00448 0.00000 0.00481 0.00471 2.03606 A46 1.88337 0.00115 0.00000 -0.00694 -0.00669 1.87668 A47 2.35629 0.00375 0.00000 0.00748 0.00729 2.36357 A48 2.03442 -0.00447 0.00000 0.00189 0.00169 2.03610 A49 1.87514 0.00349 0.00000 0.01583 0.01561 1.89075 D1 0.01932 0.00016 0.00000 0.00553 0.00558 0.02490 D2 2.06859 -0.00162 0.00000 -0.00859 -0.00887 2.05972 D3 -2.07986 0.00129 0.00000 0.02183 0.02160 -2.05827 D4 -2.01107 0.00314 0.00000 0.02212 0.02186 -1.98921 D5 0.03819 0.00136 0.00000 0.00799 0.00741 0.04560 D6 2.17293 0.00427 0.00000 0.03842 0.03787 2.21080 D7 2.09286 0.00037 0.00000 0.00225 0.00250 2.09536 D8 -2.14106 -0.00141 0.00000 -0.01187 -0.01195 -2.15302 D9 -0.00633 0.00150 0.00000 0.01855 0.01851 0.01218 D10 1.15762 0.00607 0.00000 0.04678 0.04742 1.20504 D11 -1.27728 -0.01031 0.00000 -0.08030 -0.08093 -1.35821 D12 3.00211 -0.00023 0.00000 0.00121 0.00140 3.00351 D13 -3.05085 0.00333 0.00000 0.03092 0.03183 -3.01902 D14 0.79744 -0.01306 0.00000 -0.09616 -0.09653 0.70091 D15 -1.20636 -0.00298 0.00000 -0.01465 -0.01419 -1.22055 D16 -0.86454 0.00612 0.00000 0.04452 0.04499 -0.81955 D17 2.98375 -0.01027 0.00000 -0.08256 -0.08337 2.90038 D18 0.97996 -0.00019 0.00000 -0.00105 -0.00103 0.97893 D19 2.86609 -0.00180 0.00000 -0.01289 -0.01329 2.85280 D20 -0.92412 0.01551 0.00000 0.11344 0.11318 -0.81095 D21 1.07002 0.00354 0.00000 0.02423 0.02454 1.09456 D22 -1.35131 -0.00426 0.00000 -0.02350 -0.02400 -1.37530 D23 1.14167 0.01306 0.00000 0.10283 0.10247 1.24414 D24 3.13581 0.00108 0.00000 0.01362 0.01384 -3.13354 D25 0.70741 -0.00531 0.00000 -0.03258 -0.03297 0.67444 D26 -3.08280 0.01201 0.00000 0.09375 0.09350 -2.98930 D27 -1.08866 0.00004 0.00000 0.00454 0.00486 -1.08379 D28 -0.80022 0.00771 0.00000 0.07049 0.07295 -0.72727 D29 1.62975 0.02422 0.00000 0.23318 0.23584 1.86559 D30 3.08478 -0.00836 0.00000 -0.05987 -0.05977 3.02501 D31 -0.76843 0.00815 0.00000 0.10281 0.10311 -0.66531 D32 1.27199 0.00116 0.00000 -0.00128 0.00008 1.27207 D33 -2.58122 0.01767 0.00000 0.16140 0.16296 -2.41826 D34 0.99425 0.00434 0.00000 0.01167 0.01320 1.00745 D35 -0.89846 0.00704 0.00000 0.01000 0.01062 -0.88783 D36 -3.10132 0.00682 0.00000 0.03622 0.03669 -3.06462 D37 3.04817 0.00146 0.00000 0.00283 0.00344 3.05161 D38 1.15546 0.00416 0.00000 0.00115 0.00086 1.15633 D39 -1.04740 0.00394 0.00000 0.02738 0.02693 -1.02046 D40 -1.12232 0.00083 0.00000 0.00404 0.00385 -1.11847 D41 -3.01503 0.00354 0.00000 0.00236 0.00128 -3.01375 D42 1.06530 0.00332 0.00000 0.02859 0.02735 1.09265 D43 0.95908 -0.01321 0.00000 -0.10550 -0.10788 0.85120 D44 -1.51644 -0.02683 0.00000 -0.25635 -0.25647 -1.77291 D45 -2.86311 0.00378 0.00000 0.02428 0.02283 -2.84029 D46 0.94455 -0.00985 0.00000 -0.12657 -0.12576 0.81879 D47 -1.05916 -0.00560 0.00000 -0.03510 -0.03715 -1.09631 D48 2.74851 -0.01922 0.00000 -0.18594 -0.18575 2.56276 D49 -1.13511 -0.00359 0.00000 -0.02217 -0.02183 -1.15693 D50 0.73984 -0.00554 0.00000 -0.00376 -0.00370 0.73614 D51 2.84773 -0.00247 0.00000 -0.00300 -0.00482 2.84291 D52 3.09627 -0.00282 0.00000 -0.02275 -0.02185 3.07442 D53 -1.31197 -0.00477 0.00000 -0.00434 -0.00372 -1.31569 D54 0.79592 -0.00170 0.00000 -0.00358 -0.00484 0.79108 D55 0.96970 -0.00356 0.00000 -0.02447 -0.02417 0.94552 D56 2.84464 -0.00552 0.00000 -0.00607 -0.00605 2.83860 D57 -1.33065 -0.00245 0.00000 -0.00530 -0.00716 -1.33781 D58 -0.06990 0.00113 0.00000 0.01249 0.01293 -0.05697 D59 -2.53621 -0.01644 0.00000 -0.14335 -0.14327 -2.67949 D60 2.47917 0.01448 0.00000 0.13003 0.13192 2.61110 D61 0.01286 -0.00309 0.00000 -0.02582 -0.02428 -0.01142 D62 0.07217 0.00115 0.00000 0.00763 0.00709 0.07926 D63 -1.53498 -0.00234 0.00000 -0.04242 -0.04265 -1.57763 D64 2.21486 -0.00845 0.00000 -0.08903 -0.09094 2.12393 D65 1.62940 0.00302 0.00000 0.04834 0.04804 1.67744 D66 0.02225 -0.00048 0.00000 -0.00170 -0.00170 0.02055 D67 -2.51110 -0.00659 0.00000 -0.04831 -0.04998 -2.56108 D68 -1.98627 0.00774 0.00000 0.08093 0.08141 -1.90486 D69 2.68976 0.00424 0.00000 0.03088 0.03168 2.72144 D70 0.15642 -0.00186 0.00000 -0.01573 -0.01661 0.13981 D71 1.67973 0.00368 0.00000 0.04325 0.04270 1.72243 D72 -1.61750 0.00676 0.00000 0.06374 0.06331 -1.55418 D73 0.00479 -0.00070 0.00000 -0.00041 -0.00040 0.00439 D74 2.99075 0.00238 0.00000 0.02009 0.02021 3.01096 D75 -2.63437 -0.00625 0.00000 -0.05424 -0.05398 -2.68835 D76 0.35159 -0.00318 0.00000 -0.03375 -0.03337 0.31822 D77 -2.00217 0.00377 0.00000 0.01072 0.01100 -1.99117 D78 1.28352 -0.00176 0.00000 -0.02115 -0.02069 1.26283 D79 -0.04129 0.00122 0.00000 0.00278 0.00280 -0.03849 D80 -3.03879 -0.00431 0.00000 -0.02909 -0.02889 -3.06769 D81 2.48761 0.00892 0.00000 0.07152 0.07051 2.55812 D82 -0.50989 0.00339 0.00000 0.03966 0.03882 -0.47107 D83 0.04376 -0.00153 0.00000 -0.00273 -0.00279 0.04097 D84 3.07219 0.00342 0.00000 0.02250 0.02227 3.09446 D85 -0.03038 0.00128 0.00000 0.00155 0.00160 -0.02877 D86 -3.04913 -0.00188 0.00000 -0.01538 -0.01532 -3.06445 Item Value Threshold Converged? Maximum Force 0.028792 0.000450 NO RMS Force 0.007470 0.000300 NO Maximum Displacement 0.331503 0.001800 NO RMS Displacement 0.061854 0.001200 NO Predicted change in Energy=-4.896895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056156 -0.352397 -0.457442 2 1 0 -0.331137 -0.522839 -1.535386 3 6 0 0.769632 0.929351 -0.353949 4 1 0 0.860738 1.376087 -1.381138 5 6 0 -1.368955 -0.243698 0.254061 6 1 0 -1.937377 -1.185711 0.304877 7 6 0 0.077415 1.942236 0.486797 8 1 0 0.704293 2.771255 0.849109 9 6 0 -1.266932 2.136270 0.222368 10 6 0 -2.040106 0.953386 0.136743 11 6 0 -0.880347 -0.190271 2.674185 12 6 0 -0.060759 0.905644 2.687905 13 1 0 -1.651108 2.984143 -0.355072 14 1 0 -2.939375 1.029582 -0.489460 15 6 0 1.341715 0.433192 2.493282 16 6 0 -0.042362 -1.405804 2.500453 17 8 0 1.310384 -0.984118 2.417587 18 8 0 2.443106 0.957335 2.487383 19 8 0 -0.239382 -2.608486 2.533945 20 1 0 1.801437 0.731737 0.036641 21 1 0 0.525182 -1.245293 -0.110295 22 1 0 -1.859277 -0.192172 3.160096 23 1 0 -0.270851 1.797138 3.286122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125446 0.000000 3 C 1.528238 2.171714 0.000000 4 H 2.163692 2.247283 1.123829 0.000000 5 C 1.497162 2.087369 2.513816 3.204545 0.000000 6 H 2.194205 2.531003 3.497919 4.151494 1.101397 7 C 2.484908 3.214457 1.487264 2.103165 2.631436 8 H 3.470239 4.196307 2.200961 2.635332 3.707071 9 C 2.849839 3.322089 2.436470 2.770576 2.382364 10 C 2.448302 2.809952 2.852364 3.301141 1.377395 11 C 3.242324 4.258253 3.625682 4.683001 2.469532 12 C 3.387609 4.466526 3.153249 4.198522 2.992650 13 H 3.699575 3.928663 3.175241 3.154049 3.296909 14 H 3.197475 3.210433 3.712835 3.918675 2.154132 15 C 3.358268 4.465714 2.946214 4.016407 3.580505 16 C 3.139904 4.141378 3.776227 4.860170 2.855978 17 O 3.245350 4.305040 3.411039 4.494782 3.522488 18 O 4.078444 5.105881 3.297645 4.200560 4.578429 19 O 3.751254 4.573598 4.677000 5.693414 3.473619 20 H 2.206833 2.931399 1.120818 1.819395 3.324173 21 H 1.120592 1.812762 2.201862 2.932452 2.173407 22 H 4.045183 4.948950 4.529623 5.520935 2.947560 23 H 4.322137 5.350969 3.884041 4.820902 3.816311 6 7 8 9 10 6 H 0.000000 7 C 3.725122 0.000000 8 H 4.788757 1.100690 0.000000 9 C 3.389965 1.383778 2.163733 0.000000 10 C 2.148153 2.363103 3.368061 1.415748 0.000000 11 C 2.778819 3.201493 3.822646 3.402006 3.015229 12 C 3.684329 2.436901 2.728915 3.008017 3.229321 13 H 4.231450 2.186803 2.653919 1.095407 2.125364 14 H 2.557830 3.299551 4.254587 2.128032 1.098463 15 C 4.261737 2.810987 2.928507 3.855200 4.154586 16 C 2.908620 3.908775 4.553268 4.385833 3.891514 17 O 3.879708 3.716410 4.114644 4.604168 4.492433 18 O 5.342716 3.250980 2.999620 4.503839 5.062086 19 O 3.142645 5.000024 5.715838 5.376984 4.655762 20 H 4.210378 2.154112 2.454275 3.379659 3.849233 21 H 2.498021 3.273736 4.133424 3.841523 3.387612 22 H 3.024152 3.931030 4.549115 3.795097 3.238158 23 H 4.534591 2.824635 2.799793 3.239410 3.709551 11 12 13 14 15 11 C 0.000000 12 C 1.368555 0.000000 13 H 4.455039 4.013611 0.000000 14 H 3.966898 4.289223 2.344782 0.000000 15 C 2.314949 1.492656 4.855663 5.251681 0.000000 16 C 1.486581 2.319110 5.478478 4.823211 2.301657 17 O 2.344214 2.350384 5.674960 5.528685 1.419675 18 O 3.520971 2.512414 5.380529 6.151253 1.219764 19 O 2.505647 3.522034 6.451115 5.446694 3.428312 20 H 3.872815 3.244567 4.140874 4.779204 2.517054 21 H 3.292705 3.577677 4.762801 4.161967 3.203537 22 H 1.092894 2.159359 4.742227 3.997318 3.328974 23 H 2.166967 1.093967 4.070919 4.686702 2.255951 16 17 18 19 20 16 C 0.000000 17 O 1.419369 0.000000 18 O 3.429599 2.248815 0.000000 19 O 1.219173 2.248085 4.462397 0.000000 20 H 3.746871 2.975600 2.543378 4.643119 0.000000 21 H 2.676541 2.659876 3.908700 3.071621 2.357767 22 H 2.282370 3.350410 4.503822 2.975685 4.900041 23 H 3.305801 3.315123 2.951071 4.469483 3.998573 21 22 23 21 H 0.000000 22 H 4.182124 0.000000 23 H 4.628790 2.548791 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992247 -0.632023 1.477685 2 1 0 1.764068 -1.077609 2.164980 3 6 0 1.319675 0.844252 1.256516 4 1 0 2.261587 1.086527 1.819629 5 6 0 1.100158 -1.434691 0.218490 6 1 0 0.754512 -2.476190 0.312753 7 6 0 1.603323 1.117636 -0.177624 8 1 0 1.569333 2.176023 -0.477925 9 6 0 2.458686 0.231377 -0.808290 10 6 0 2.154170 -1.137952 -0.617107 11 6 0 -0.770002 -0.749253 -1.241395 12 6 0 -0.484640 0.587101 -1.316673 13 1 0 3.514364 0.448714 -1.003803 14 1 0 3.010645 -1.820901 -0.698661 15 6 0 -1.203198 1.273958 -0.203154 16 6 0 -1.699603 -0.971288 -0.102771 17 8 0 -1.958053 0.291931 0.490600 18 8 0 -1.352103 2.431072 0.152853 19 8 0 -2.338070 -1.917622 0.325240 20 1 0 0.503279 1.514461 1.631418 21 1 0 -0.009629 -0.762932 1.962283 22 1 0 -0.706255 -1.408773 -2.110525 23 1 0 -0.300988 1.102922 -2.263755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2062928 0.8289374 0.6581652 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 465.6913483999 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999767 -0.001483 0.008742 -0.019670 Ang= -2.47 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) = 0.166491991776E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 1.0004 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 0.006133007 0.002377931 0.018740012 2 1 0.000909808 -0.001921275 -0.000348099 3 6 -0.003790612 -0.017970115 0.017996978 4 1 0.002631673 0.001868993 0.000322581 5 6 -0.018191585 -0.015701899 -0.020971047 6 1 0.000913583 -0.001501462 0.006084672 7 6 0.004133016 0.034438575 -0.011600953 8 1 0.000670529 -0.000227295 0.001789606 9 6 0.011658095 -0.017362290 -0.018880157 10 6 0.015100885 -0.002235544 -0.029560908 11 6 -0.002575514 -0.000087198 0.002886918 12 6 0.012254114 0.001517659 0.013224341 13 1 -0.005079430 0.019349763 0.026364889 14 1 -0.020378817 -0.004037180 0.024180845 15 6 -0.002914586 -0.007607539 0.004911086 16 6 0.006036310 0.005091515 0.002697807 17 8 -0.001555480 0.001813937 -0.004880755 18 8 -0.002182573 -0.002317055 -0.002423250 19 8 0.001096926 0.002248105 -0.003860929 20 1 0.000062954 -0.002274614 -0.001129210 21 1 0.000815289 0.001148519 0.001312940 22 1 -0.005948114 -0.006181481 -0.012376181 23 1 0.000200522 0.009569950 -0.014481184 ------------------------------------------------------------------- Cartesian Forces: Max 0.034438575 RMS 0.011157179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024113476 RMS 0.005318105 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 --- -0.06707 0.00139 0.00273 0.00439 0.00703 Eigenvalues --- 0.01067 0.01333 0.01501 0.01589 0.02166 Eigenvalues --- 0.02295 0.02422 0.02619 0.02953 0.03231 Eigenvalues --- 0.03398 0.03531 0.03729 0.03774 0.04142 Eigenvalues --- 0.04313 0.04532 0.04719 0.05399 0.05734 Eigenvalues --- 0.05887 0.06299 0.06851 0.07569 0.07885 Eigenvalues --- 0.08589 0.08779 0.09910 0.10879 0.12270 Eigenvalues --- 0.12784 0.14755 0.16736 0.18003 0.19117 Eigenvalues --- 0.21558 0.23189 0.24269 0.26412 0.32283 Eigenvalues --- 0.39276 0.39851 0.40123 0.40190 0.40587 Eigenvalues --- 0.41038 0.42331 0.42375 0.43494 0.44226 Eigenvalues --- 0.49924 0.50739 0.78700 0.93688 0.95169 Eigenvalues --- 0.96645 1.44290 1.46645 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 R9 1 0.63998 0.57172 0.21822 -0.11585 -0.11448 D65 D67 A38 A26 D63 1 -0.10357 -0.09221 -0.08839 0.08053 0.07868 RFO step: Lambda0=6.073545134D-04 Lambda=-5.42593515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.666 Iteration 1 RMS(Cart)= 0.06419646 RMS(Int)= 0.00282588 Iteration 2 RMS(Cart)= 0.00267035 RMS(Int)= 0.00087223 Iteration 3 RMS(Cart)= 0.00000859 RMS(Int)= 0.00087218 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00087218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12679 0.00040 0.00000 0.00256 0.00256 2.12935 R2 2.88795 0.00244 0.00000 0.00804 0.00775 2.89570 R3 2.82923 -0.00226 0.00000 -0.03687 -0.03725 2.79197 R4 2.11761 -0.00009 0.00000 0.00230 0.00230 2.11991 R5 2.12373 0.00066 0.00000 0.00218 0.00218 2.12591 R6 2.81052 0.00382 0.00000 0.00268 0.00286 2.81338 R7 2.11804 0.00007 0.00000 0.00105 0.00105 2.11909 R8 2.08134 0.00109 0.00000 0.00146 0.00146 2.08280 R9 2.60290 0.00697 0.00000 0.01938 0.02010 2.62300 R10 4.66674 -0.00788 0.00000 -0.15422 -0.15389 4.51284 R11 2.08000 0.00080 0.00000 0.00039 0.00039 2.08039 R12 2.61496 0.00301 0.00000 -0.00899 -0.00951 2.60545 R13 4.60508 -0.00658 0.00000 -0.10328 -0.10360 4.50148 R14 2.67538 0.02231 0.00000 0.08120 0.08146 2.75684 R15 2.07002 0.00286 0.00000 0.00071 0.00071 2.07073 R16 2.07579 0.00262 0.00000 -0.00349 -0.00349 2.07230 R17 2.58619 0.00851 0.00000 0.00759 0.00811 2.59430 R18 2.80923 -0.00058 0.00000 0.02942 0.02967 2.83890 R19 2.06527 -0.00016 0.00000 -0.00371 -0.00371 2.06156 R20 2.82071 -0.00064 0.00000 0.02821 0.02824 2.84895 R21 2.06730 -0.00016 0.00000 -0.00466 -0.00466 2.06264 R22 2.68280 -0.00622 0.00000 -0.02360 -0.02405 2.65875 R23 2.30502 -0.00295 0.00000 -0.00180 -0.00180 2.30322 R24 2.68222 -0.00566 0.00000 -0.02328 -0.02360 2.65862 R25 2.30390 -0.00250 0.00000 -0.00145 -0.00145 2.30245 A1 1.90065 -0.00085 0.00000 -0.00287 -0.00284 1.89781 A2 1.82547 -0.00085 0.00000 0.00286 0.00293 1.82839 A3 1.87842 0.00033 0.00000 -0.00262 -0.00275 1.87567 A4 1.96139 0.00301 0.00000 0.01731 0.01669 1.97808 A5 1.94657 -0.00134 0.00000 -0.01210 -0.01190 1.93466 A6 1.94499 -0.00039 0.00000 -0.00245 -0.00211 1.94288 A7 1.89157 -0.00092 0.00000 -0.00219 -0.00254 1.88904 A8 1.93690 0.00429 0.00000 0.02714 0.02717 1.96407 A9 1.95321 -0.00156 0.00000 -0.01207 -0.01187 1.94134 A10 1.85844 -0.00137 0.00000 -0.00987 -0.00982 1.84862 A11 1.89017 -0.00010 0.00000 -0.00510 -0.00515 1.88502 A12 1.93002 -0.00046 0.00000 0.00128 0.00119 1.93120 A13 1.99585 0.00194 0.00000 0.01626 0.01536 2.01121 A14 2.03743 0.00587 0.00000 0.02550 0.02373 2.06116 A15 1.86900 -0.00754 0.00000 -0.04116 -0.04100 1.82800 A16 2.08953 0.00009 0.00000 0.01038 0.00853 2.09806 A17 1.64627 -0.00104 0.00000 0.00172 0.00209 1.64836 A18 1.73258 -0.00516 0.00000 -0.04911 -0.04866 1.68391 A19 2.01967 0.00254 0.00000 0.01186 0.01080 2.03047 A20 2.02599 0.00445 0.00000 0.02276 0.02059 2.04658 A21 1.82068 -0.00829 0.00000 -0.04672 -0.04622 1.77447 A22 2.10667 -0.00021 0.00000 0.00962 0.00872 2.11539 A23 1.62618 -0.00101 0.00000 -0.00050 -0.00009 1.62609 A24 1.74890 -0.00370 0.00000 -0.03633 -0.03592 1.71298 A25 2.00972 0.00043 0.00000 0.01027 0.00922 2.01894 A26 2.15315 0.00079 0.00000 -0.01423 -0.01782 2.13533 A27 2.00788 0.00364 0.00000 0.05679 0.05534 2.06321 A28 2.04304 -0.00238 0.00000 0.00097 0.00058 2.04362 A29 2.10336 0.00385 0.00000 0.02260 0.01896 2.12232 A30 2.00823 0.00477 0.00000 0.04173 0.03772 2.04594 A31 1.71695 0.00445 0.00000 0.05490 0.05529 1.77224 A32 1.55011 -0.00119 0.00000 0.01397 0.01406 1.56417 A33 1.83222 -0.00736 0.00000 -0.09353 -0.09449 1.73773 A34 1.89480 -0.00345 0.00000 -0.01359 -0.01416 1.88064 A35 2.13336 0.00514 0.00000 0.04502 0.04653 2.17990 A36 2.15971 0.00026 0.00000 -0.01664 -0.01808 2.14163 A37 1.94500 -0.00077 0.00000 -0.01965 -0.01939 1.92561 A38 1.53438 0.00278 0.00000 0.04676 0.04637 1.58075 A39 1.72963 -0.00728 0.00000 -0.07153 -0.07062 1.65901 A40 1.88380 -0.00377 0.00000 -0.01192 -0.01162 1.87218 A41 2.14485 0.00598 0.00000 0.04533 0.04380 2.18865 A42 2.10561 0.00092 0.00000 -0.00484 -0.00483 2.10077 A43 1.87780 0.00433 0.00000 0.01416 0.01417 1.89198 A44 2.36459 -0.00030 0.00000 -0.00173 -0.00193 2.36267 A45 2.03606 -0.00368 0.00000 -0.00969 -0.00992 2.02615 A46 1.87668 0.00394 0.00000 0.01451 0.01489 1.89157 A47 2.36357 -0.00024 0.00000 -0.00233 -0.00269 2.36088 A48 2.03610 -0.00340 0.00000 -0.00911 -0.00948 2.02662 A49 1.89075 -0.00099 0.00000 -0.00278 -0.00300 1.88774 D1 0.02490 0.00039 0.00000 0.01054 0.01053 0.03544 D2 2.05972 0.00061 0.00000 0.01258 0.01251 2.07222 D3 -2.05827 0.00205 0.00000 0.02560 0.02556 -2.03271 D4 -1.98921 0.00023 0.00000 -0.00114 -0.00098 -1.99019 D5 0.04560 0.00044 0.00000 0.00091 0.00099 0.04660 D6 2.21080 0.00189 0.00000 0.01392 0.01405 2.22485 D7 2.09536 -0.00056 0.00000 -0.00185 -0.00171 2.09365 D8 -2.15302 -0.00034 0.00000 0.00020 0.00027 -2.15275 D9 0.01218 0.00111 0.00000 0.01321 0.01332 0.02550 D10 1.20504 0.00464 0.00000 0.02266 0.02300 1.22804 D11 -1.35821 -0.00805 0.00000 -0.06464 -0.06495 -1.42316 D12 3.00351 0.00020 0.00000 0.00947 0.00949 3.01301 D13 -3.01902 0.00465 0.00000 0.02985 0.03012 -2.98890 D14 0.70091 -0.00804 0.00000 -0.05746 -0.05783 0.64308 D15 -1.22055 0.00021 0.00000 0.01666 0.01661 -1.20394 D16 -0.81955 0.00492 0.00000 0.02532 0.02561 -0.79394 D17 2.90038 -0.00777 0.00000 -0.06199 -0.06233 2.83805 D18 0.97893 0.00047 0.00000 0.01212 0.01210 0.99103 D19 2.85280 -0.00369 0.00000 -0.02038 -0.01984 2.83296 D20 -0.81095 0.00856 0.00000 0.06303 0.06378 -0.74717 D21 1.09456 0.00106 0.00000 0.00120 0.00163 1.09619 D22 -1.37530 -0.00329 0.00000 -0.01427 -0.01417 -1.38947 D23 1.24414 0.00896 0.00000 0.06915 0.06945 1.31359 D24 -3.13354 0.00146 0.00000 0.00732 0.00730 -3.12624 D25 0.67444 -0.00444 0.00000 -0.02536 -0.02528 0.64916 D26 -2.98930 0.00781 0.00000 0.05805 0.05834 -2.93096 D27 -1.08379 0.00031 0.00000 -0.00377 -0.00382 -1.08761 D28 -0.72727 0.00890 0.00000 0.05408 0.05430 -0.67296 D29 1.86559 0.02250 0.00000 0.19438 0.19524 2.06083 D30 3.02501 -0.00528 0.00000 -0.04054 -0.04087 2.98415 D31 -0.66531 0.00831 0.00000 0.09976 0.10006 -0.56525 D32 1.27207 -0.00093 0.00000 -0.01541 -0.01575 1.25632 D33 -2.41826 0.01266 0.00000 0.12489 0.12518 -2.29308 D34 1.00745 -0.00150 0.00000 -0.02009 -0.01900 0.98844 D35 -0.88783 0.00205 0.00000 -0.00994 -0.00956 -0.89740 D36 -3.06462 0.00332 0.00000 0.01813 0.01784 -3.04679 D37 3.05161 -0.00164 0.00000 -0.01194 -0.01146 3.04015 D38 1.15633 0.00190 0.00000 -0.00179 -0.00202 1.15430 D39 -1.02046 0.00318 0.00000 0.02628 0.02538 -0.99509 D40 -1.11847 -0.00276 0.00000 -0.01001 -0.01070 -1.12917 D41 -3.01375 0.00078 0.00000 0.00014 -0.00127 -3.01502 D42 1.09265 0.00206 0.00000 0.02821 0.02613 1.11878 D43 0.85120 -0.01270 0.00000 -0.08714 -0.08695 0.76425 D44 -1.77291 -0.02411 0.00000 -0.21687 -0.21561 -1.98852 D45 -2.84029 0.00118 0.00000 0.00171 0.00188 -2.83840 D46 0.81879 -0.01024 0.00000 -0.12802 -0.12677 0.69202 D47 -1.09631 -0.00244 0.00000 -0.01917 -0.01873 -1.11504 D48 2.56276 -0.01385 0.00000 -0.14890 -0.14738 2.41538 D49 -1.15693 0.00139 0.00000 0.00851 0.00906 -1.14787 D50 0.73614 -0.00164 0.00000 0.01262 0.01279 0.74893 D51 2.84291 -0.00063 0.00000 0.01163 0.01013 2.85305 D52 3.07442 0.00066 0.00000 0.00536 0.00630 3.08072 D53 -1.31569 -0.00236 0.00000 0.00947 0.01003 -1.30566 D54 0.79108 -0.00136 0.00000 0.00848 0.00737 0.79845 D55 0.94552 0.00179 0.00000 0.00201 0.00335 0.94887 D56 2.83860 -0.00123 0.00000 0.00612 0.00708 2.84568 D57 -1.33781 -0.00023 0.00000 0.00513 0.00442 -1.33339 D58 -0.05697 0.00122 0.00000 0.01346 0.01378 -0.04319 D59 -2.67949 -0.01151 0.00000 -0.11411 -0.11564 -2.79513 D60 2.61110 0.01089 0.00000 0.11184 0.11532 2.72642 D61 -0.01142 -0.00183 0.00000 -0.01573 -0.01410 -0.02552 D62 0.07926 0.00135 0.00000 0.01449 0.01457 0.09383 D63 -1.57763 0.00007 0.00000 -0.02639 -0.02596 -1.60359 D64 2.12393 -0.00507 0.00000 -0.07027 -0.07105 2.05287 D65 1.67744 0.00106 0.00000 0.04593 0.04550 1.72294 D66 0.02055 -0.00022 0.00000 0.00505 0.00497 0.02553 D67 -2.56108 -0.00536 0.00000 -0.03884 -0.04012 -2.60120 D68 -1.90486 0.00504 0.00000 0.07135 0.07115 -1.83371 D69 2.72144 0.00376 0.00000 0.03047 0.03062 2.75206 D70 0.13981 -0.00138 0.00000 -0.01341 -0.01448 0.12533 D71 1.72243 0.00365 0.00000 0.05020 0.05014 1.77257 D72 -1.55418 0.00637 0.00000 0.08000 0.08002 -1.47416 D73 0.00439 -0.00055 0.00000 -0.01204 -0.01212 -0.00773 D74 3.01096 0.00217 0.00000 0.01776 0.01776 3.02872 D75 -2.68835 -0.00609 0.00000 -0.05703 -0.05703 -2.74538 D76 0.31822 -0.00337 0.00000 -0.02724 -0.02715 0.29107 D77 -1.99117 0.00101 0.00000 0.00918 0.00917 -1.98199 D78 1.26283 -0.00291 0.00000 -0.02307 -0.02289 1.23994 D79 -0.03849 0.00078 0.00000 0.00299 0.00300 -0.03549 D80 -3.06769 -0.00313 0.00000 -0.02925 -0.02906 -3.09675 D81 2.55812 0.00777 0.00000 0.06494 0.06412 2.62224 D82 -0.47107 0.00386 0.00000 0.03269 0.03206 -0.43901 D83 0.04097 -0.00107 0.00000 -0.01050 -0.01059 0.03038 D84 3.09446 0.00213 0.00000 0.01502 0.01470 3.10916 D85 -0.02877 0.00105 0.00000 0.01373 0.01385 -0.01492 D86 -3.06445 -0.00123 0.00000 -0.00983 -0.00971 -3.07416 Item Value Threshold Converged? Maximum Force 0.024113 0.000450 NO RMS Force 0.005318 0.000300 NO Maximum Displacement 0.361936 0.001800 NO RMS Displacement 0.064627 0.001200 NO Predicted change in Energy=-3.304010D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054735 -0.379836 -0.418603 2 1 0 -0.285884 -0.577969 -1.503499 3 6 0 0.771707 0.906638 -0.318411 4 1 0 0.893738 1.328193 -1.354261 5 6 0 -1.375722 -0.279249 0.235409 6 1 0 -1.933906 -1.226275 0.315082 7 6 0 0.087052 1.964242 0.474792 8 1 0 0.720727 2.785574 0.843360 9 6 0 -1.261387 2.146827 0.252730 10 6 0 -2.056207 0.927655 0.152036 11 6 0 -0.889686 -0.153939 2.570160 12 6 0 -0.059906 0.938631 2.619745 13 1 0 -1.663728 3.065475 -0.188797 14 1 0 -3.031791 1.004253 -0.342873 15 6 0 1.354427 0.432626 2.491363 16 6 0 -0.028029 -1.378299 2.446318 17 8 0 1.318475 -0.971783 2.414861 18 8 0 2.462360 0.940187 2.510662 19 8 0 -0.225100 -2.580564 2.461384 20 1 0 1.793742 0.701561 0.094952 21 1 0 0.525864 -1.258457 -0.032105 22 1 0 -1.904780 -0.185349 2.968568 23 1 0 -0.267455 1.866422 3.155938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126803 0.000000 3 C 1.532338 2.174165 0.000000 4 H 2.166199 2.246605 1.124982 0.000000 5 C 1.477449 2.073832 2.514855 3.203336 0.000000 6 H 2.187701 2.538407 3.502995 4.160238 1.102169 7 C 2.512560 3.242770 1.488775 2.097793 2.688914 8 H 3.494812 4.223084 2.209686 2.642618 3.762691 9 C 2.879361 3.385330 2.449029 2.810185 2.428830 10 C 2.457856 2.853375 2.866856 3.336396 1.388030 11 C 3.111411 4.139936 3.496983 4.558332 2.388095 12 C 3.312090 4.399123 3.053746 4.105352 2.983230 13 H 3.809440 4.111153 3.257103 3.304101 3.383796 14 H 3.283946 3.374979 3.804830 4.066647 2.173558 15 C 3.333727 4.435183 2.908450 3.975311 3.612452 16 C 3.034043 4.038325 3.674812 4.755960 2.812882 17 O 3.203845 4.252364 3.361279 4.435828 3.533880 18 O 4.081522 5.096189 3.295920 4.189124 4.625438 19 O 3.628575 4.442339 4.569624 5.575780 3.402197 20 H 2.202278 2.918406 1.121375 1.817387 3.320726 21 H 1.121807 1.813008 2.197737 2.928171 2.155560 22 H 3.864379 4.772249 4.377242 5.367435 2.785476 23 H 4.227087 5.261724 3.751286 4.688278 3.789676 6 7 8 9 10 6 H 0.000000 7 C 3.780102 0.000000 8 H 4.839533 1.100897 0.000000 9 C 3.440056 1.378744 2.164629 0.000000 10 C 2.163552 2.402549 3.411914 1.458855 0.000000 11 C 2.706598 3.135486 3.770412 3.286665 2.894467 12 C 3.675618 2.382078 2.678829 2.916514 3.174102 13 H 4.329666 2.172163 2.613297 1.095782 2.200109 14 H 2.571675 3.364125 4.319913 2.189646 1.096616 15 C 4.278000 2.831722 2.941743 3.846095 4.165325 16 C 2.863153 3.882362 4.524151 4.331226 3.833362 17 O 3.879667 3.728339 4.116387 4.588706 4.485166 18 O 5.370408 3.291739 3.036220 4.518908 5.097129 19 O 3.059530 4.969834 5.684015 5.319800 4.581882 20 H 4.202424 2.156718 2.460606 3.383416 3.857005 21 H 2.484359 3.291700 4.142293 3.856340 3.388227 22 H 2.850502 3.847993 4.498464 3.637138 3.032253 23 H 4.517997 2.706249 2.677566 3.081419 3.619992 11 12 13 14 15 11 C 0.000000 12 C 1.372845 0.000000 13 H 4.309944 3.870868 0.000000 14 H 3.796813 4.196846 2.478704 0.000000 15 C 2.320843 1.507602 4.819172 5.253434 0.000000 16 C 1.502280 2.323631 5.419084 4.741174 2.278742 17 O 2.359864 2.364655 5.654381 5.516759 1.406951 18 O 3.526594 2.524624 5.369221 6.191322 1.218813 19 O 2.518336 3.526628 6.400849 5.347175 3.402223 20 H 3.749576 3.141145 4.197940 4.854800 2.451144 21 H 3.161569 3.493226 4.849253 4.227688 3.148677 22 H 1.090932 2.188280 4.538162 3.694719 3.351425 23 H 2.193665 1.091501 3.817664 4.541648 2.264494 16 17 18 19 20 16 C 0.000000 17 O 1.406882 0.000000 18 O 3.403169 2.230086 0.000000 19 O 1.218403 2.230014 4.429510 0.000000 20 H 3.629544 2.899644 2.517866 4.521954 0.000000 21 H 2.542388 2.588060 3.879397 2.920513 2.337805 22 H 2.284310 3.363695 4.533037 2.969111 4.766901 23 H 3.330030 3.334633 2.954011 4.501098 3.869763 21 22 23 21 H 0.000000 22 H 4.007945 0.000000 23 H 4.534075 2.631674 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913774 -0.645507 1.473257 2 1 0 1.645976 -1.068596 2.217946 3 6 0 1.205442 0.847614 1.290011 4 1 0 2.098036 1.112018 1.921636 5 6 0 1.125900 -1.438332 0.244726 6 1 0 0.783648 -2.484766 0.295873 7 6 0 1.580620 1.188017 -0.109925 8 1 0 1.510711 2.250465 -0.389731 9 6 0 2.450036 0.334955 -0.755939 10 6 0 2.182829 -1.088924 -0.584396 11 6 0 -0.616897 -0.745685 -1.233750 12 6 0 -0.403142 0.609044 -1.294734 13 1 0 3.459952 0.640578 -1.051579 14 1 0 3.008206 -1.782135 -0.786330 15 6 0 -1.248399 1.244290 -0.220087 16 6 0 -1.624811 -1.002044 -0.149668 17 8 0 -1.983302 0.231760 0.423506 18 8 0 -1.475194 2.385127 0.144003 19 8 0 -2.233266 -1.977661 0.253395 20 1 0 0.341084 1.475109 1.631501 21 1 0 -0.116777 -0.803085 1.887484 22 1 0 -0.444997 -1.442301 -2.055523 23 1 0 -0.143868 1.168338 -2.195479 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2088295 0.8502404 0.6668485 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 467.3505302445 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999712 -0.007637 0.015700 -0.016454 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) = -0.111731735177E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014872463 0.004925122 0.009826059 2 1 0.001911268 -0.001599524 -0.000517182 3 6 -0.004406185 -0.013730842 0.013528983 4 1 0.002436890 0.000946754 0.000346854 5 6 -0.031609787 0.009901152 -0.011997538 6 1 0.000079552 -0.000015124 0.003653194 7 6 -0.002791308 0.019400374 -0.010787713 8 1 0.000494815 -0.000036618 -0.000454722 9 6 -0.007339127 -0.043193522 -0.021123085 10 6 0.038388403 0.015964682 -0.022952898 11 6 0.007630594 -0.005518114 0.004126358 12 6 0.016402864 -0.007202977 0.012225546 13 1 -0.006430172 0.008670570 0.023701676 14 1 -0.011339160 -0.001715116 0.021897835 15 6 -0.009560499 0.004528551 0.005284134 16 6 -0.007159602 0.007420018 0.003393791 17 8 0.002112487 -0.001146054 -0.003608676 18 8 0.000565758 0.001753136 -0.001125858 19 8 -0.001768246 -0.001154713 -0.002788421 20 1 -0.000033486 -0.001751176 -0.001328098 21 1 0.001172904 0.000651961 0.000444508 22 1 -0.003506947 -0.003718071 -0.009995937 23 1 -0.000123479 0.006619530 -0.011748811 ------------------------------------------------------------------- Cartesian Forces: Max 0.043193522 RMS 0.011793238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022154820 RMS 0.004394837 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 --- -0.06794 0.00141 0.00279 0.00433 0.00659 Eigenvalues --- 0.00854 0.01301 0.01502 0.01563 0.02162 Eigenvalues --- 0.02273 0.02392 0.02606 0.02941 0.03119 Eigenvalues --- 0.03373 0.03505 0.03606 0.03712 0.04069 Eigenvalues --- 0.04218 0.04529 0.04746 0.05406 0.05678 Eigenvalues --- 0.05740 0.06284 0.06808 0.07481 0.07919 Eigenvalues --- 0.08517 0.08792 0.09834 0.10842 0.12329 Eigenvalues --- 0.12659 0.14689 0.16729 0.18312 0.19012 Eigenvalues --- 0.22637 0.23621 0.25417 0.26365 0.33011 Eigenvalues --- 0.39266 0.39856 0.40154 0.40192 0.40586 Eigenvalues --- 0.41128 0.42333 0.42381 0.43605 0.44328 Eigenvalues --- 0.50127 0.50771 0.78782 0.93630 0.95163 Eigenvalues --- 0.96633 1.44285 1.46678 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D65 1 0.64253 0.56993 0.23700 -0.11714 -0.10821 R9 A38 D67 D63 A26 1 -0.10527 -0.09231 -0.08966 0.08425 0.08192 RFO step: Lambda0=3.209812212D-05 Lambda=-4.21001638D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.862 Iteration 1 RMS(Cart)= 0.06936023 RMS(Int)= 0.00769861 Iteration 2 RMS(Cart)= 0.00767147 RMS(Int)= 0.00156010 Iteration 3 RMS(Cart)= 0.00009435 RMS(Int)= 0.00155654 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00155654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12935 0.00039 0.00000 -0.00182 -0.00182 2.12753 R2 2.89570 -0.00666 0.00000 -0.00054 -0.00148 2.89422 R3 2.79197 0.00860 0.00000 0.08212 0.08209 2.87406 R4 2.11991 0.00025 0.00000 -0.00317 -0.00317 2.11674 R5 2.12591 0.00030 0.00000 0.00273 0.00273 2.12863 R6 2.81338 0.00048 0.00000 -0.00818 -0.00895 2.80442 R7 2.11909 -0.00020 0.00000 -0.00083 -0.00083 2.11826 R8 2.08280 0.00024 0.00000 -0.00157 -0.00157 2.08123 R9 2.62300 -0.01169 0.00000 -0.06556 -0.06457 2.55842 R10 4.51284 -0.00325 0.00000 -0.04836 -0.04906 4.46379 R11 2.08039 0.00011 0.00000 -0.00283 -0.00283 2.07756 R12 2.60545 -0.00019 0.00000 0.01211 0.01290 2.61835 R13 4.50148 -0.00291 0.00000 -0.00735 -0.00719 4.49429 R14 2.75684 -0.02215 0.00000 -0.11207 -0.11024 2.64659 R15 2.07073 0.00008 0.00000 0.00159 0.00159 2.07232 R16 2.07230 0.00009 0.00000 0.00270 0.00270 2.07501 R17 2.59430 0.00123 0.00000 -0.01889 -0.01926 2.57504 R18 2.83890 -0.00963 0.00000 0.02270 0.02313 2.86203 R19 2.06156 -0.00028 0.00000 -0.00116 -0.00116 2.06040 R20 2.84895 -0.01037 0.00000 0.01889 0.01871 2.86767 R21 2.06264 -0.00012 0.00000 -0.00166 -0.00166 2.06098 R22 2.65875 0.00245 0.00000 0.01657 0.01604 2.67479 R23 2.30322 0.00123 0.00000 0.00357 0.00357 2.30679 R24 2.65862 0.00287 0.00000 0.01848 0.01831 2.67694 R25 2.30245 0.00139 0.00000 0.00389 0.00389 2.30634 A1 1.89781 -0.00118 0.00000 -0.00236 -0.00260 1.89521 A2 1.82839 0.00105 0.00000 0.00860 0.00927 1.83766 A3 1.87567 -0.00071 0.00000 -0.00374 -0.00381 1.87185 A4 1.97808 -0.00201 0.00000 -0.00953 -0.00985 1.96823 A5 1.93466 0.00108 0.00000 0.00601 0.00647 1.94113 A6 1.94288 0.00171 0.00000 0.00119 0.00072 1.94360 A7 1.88904 -0.00155 0.00000 -0.00288 -0.00191 1.88713 A8 1.96407 -0.00064 0.00000 0.01067 0.00940 1.97347 A9 1.94134 0.00157 0.00000 -0.00496 -0.00539 1.93595 A10 1.84862 0.00065 0.00000 -0.00449 -0.00471 1.84391 A11 1.88502 -0.00089 0.00000 -0.01292 -0.01310 1.87192 A12 1.93120 0.00071 0.00000 0.01312 0.01410 1.94530 A13 2.01121 0.00097 0.00000 0.00560 0.00351 2.01471 A14 2.06116 0.00318 0.00000 0.02702 0.02449 2.08565 A15 1.82800 -0.00250 0.00000 -0.04636 -0.04522 1.78278 A16 2.09806 0.00016 0.00000 0.02071 0.01865 2.11672 A17 1.64836 -0.00242 0.00000 -0.00645 -0.00647 1.64189 A18 1.68391 -0.00383 0.00000 -0.05353 -0.05299 1.63093 A19 2.03047 -0.00016 0.00000 0.01203 0.01102 2.04149 A20 2.04658 0.00194 0.00000 0.02286 0.02016 2.06673 A21 1.77447 0.00002 0.00000 -0.02012 -0.01955 1.75492 A22 2.11539 0.00179 0.00000 0.00921 0.00716 2.12255 A23 1.62609 -0.00221 0.00000 -0.00823 -0.00888 1.61721 A24 1.71298 -0.00566 0.00000 -0.06930 -0.06766 1.64532 A25 2.01894 0.00418 0.00000 0.04782 0.04677 2.06572 A26 2.13533 0.00172 0.00000 -0.00531 -0.01232 2.12301 A27 2.06321 -0.00254 0.00000 0.01977 0.01253 2.07575 A28 2.04362 0.00338 0.00000 0.02443 0.02292 2.06654 A29 2.12232 0.00151 0.00000 -0.00202 -0.01037 2.11195 A30 2.04594 -0.00090 0.00000 0.04693 0.03964 2.08558 A31 1.77224 0.00111 0.00000 0.04779 0.04738 1.81962 A32 1.56417 0.00173 0.00000 0.04780 0.04734 1.61152 A33 1.73773 -0.00597 0.00000 -0.12838 -0.12831 1.60942 A34 1.88064 0.00093 0.00000 0.00484 0.00353 1.88417 A35 2.17990 0.00213 0.00000 0.04185 0.04227 2.22216 A36 2.14163 -0.00146 0.00000 -0.02648 -0.02682 2.11481 A37 1.92561 -0.00328 0.00000 -0.03352 -0.03365 1.89197 A38 1.58075 0.00210 0.00000 0.06291 0.06250 1.64325 A39 1.65901 -0.00331 0.00000 -0.08486 -0.08406 1.57494 A40 1.87218 0.00155 0.00000 0.01199 0.01303 1.88521 A41 2.18865 0.00173 0.00000 0.03112 0.02697 2.21562 A42 2.10077 -0.00076 0.00000 -0.00779 -0.00741 2.09336 A43 1.89198 -0.00044 0.00000 -0.01288 -0.01316 1.87882 A44 2.36267 -0.00116 0.00000 -0.00721 -0.00727 2.35539 A45 2.02615 0.00177 0.00000 0.02213 0.02204 2.04819 A46 1.89157 -0.00051 0.00000 -0.01081 -0.01011 1.88146 A47 2.36088 -0.00112 0.00000 -0.00781 -0.00832 2.35256 A48 2.02662 0.00177 0.00000 0.02101 0.02049 2.04711 A49 1.88774 -0.00152 0.00000 0.00703 0.00687 1.89461 D1 0.03544 0.00065 0.00000 0.00902 0.00894 0.04438 D2 2.07222 0.00011 0.00000 0.00785 0.00737 2.07959 D3 -2.03271 0.00178 0.00000 0.02950 0.02914 -2.00357 D4 -1.99019 0.00129 0.00000 0.00551 0.00493 -1.98526 D5 0.04660 0.00075 0.00000 0.00435 0.00336 0.04996 D6 2.22485 0.00242 0.00000 0.02599 0.02513 2.24998 D7 2.09365 -0.00030 0.00000 0.00653 0.00648 2.10013 D8 -2.15275 -0.00085 0.00000 0.00536 0.00491 -2.14784 D9 0.02550 0.00083 0.00000 0.02701 0.02668 0.05218 D10 1.22804 0.00345 0.00000 0.03366 0.03340 1.26144 D11 -1.42316 -0.00522 0.00000 -0.07931 -0.07955 -1.50271 D12 3.01301 -0.00036 0.00000 0.00320 0.00308 3.01609 D13 -2.98890 0.00161 0.00000 0.03115 0.03082 -2.95809 D14 0.64308 -0.00706 0.00000 -0.08181 -0.08214 0.56094 D15 -1.20394 -0.00220 0.00000 0.00070 0.00050 -1.20345 D16 -0.79394 0.00287 0.00000 0.03266 0.03232 -0.76162 D17 2.83805 -0.00581 0.00000 -0.08030 -0.08064 2.75741 D18 0.99103 -0.00095 0.00000 0.00221 0.00199 0.99302 D19 2.83296 0.00034 0.00000 0.00375 0.00268 2.83564 D20 -0.74717 0.00891 0.00000 0.10608 0.10498 -0.64218 D21 1.09619 0.00293 0.00000 0.02053 0.02040 1.11659 D22 -1.38947 -0.00148 0.00000 0.00328 0.00253 -1.38694 D23 1.31359 0.00709 0.00000 0.10560 0.10483 1.41842 D24 -3.12624 0.00111 0.00000 0.02005 0.02025 -3.10599 D25 0.64916 -0.00179 0.00000 -0.00787 -0.00854 0.64062 D26 -2.93096 0.00677 0.00000 0.09446 0.09376 -2.83720 D27 -1.08761 0.00079 0.00000 0.00890 0.00918 -1.07843 D28 -0.67296 0.00564 0.00000 0.07046 0.07176 -0.60121 D29 2.06083 0.01629 0.00000 0.27058 0.26968 2.33050 D30 2.98415 -0.00377 0.00000 -0.04409 -0.04376 2.94039 D31 -0.56525 0.00688 0.00000 0.15603 0.15416 -0.41109 D32 1.25632 0.00137 0.00000 -0.00828 -0.00686 1.24946 D33 -2.29308 0.01202 0.00000 0.19184 0.19106 -2.10201 D34 0.98844 0.00190 0.00000 0.00077 0.00252 0.99096 D35 -0.89740 0.00052 0.00000 -0.01719 -0.01735 -0.91475 D36 -3.04679 0.00227 0.00000 0.01351 0.01444 -3.03235 D37 3.04015 0.00155 0.00000 -0.00591 -0.00517 3.03497 D38 1.15430 0.00016 0.00000 -0.02387 -0.02503 1.12927 D39 -0.99509 0.00192 0.00000 0.00683 0.00675 -0.98834 D40 -1.12917 0.00066 0.00000 0.00551 0.00535 -1.12382 D41 -3.01502 -0.00072 0.00000 -0.01245 -0.01451 -3.02952 D42 1.11878 0.00103 0.00000 0.01824 0.01727 1.13605 D43 0.76425 -0.00686 0.00000 -0.09568 -0.09760 0.66664 D44 -1.98852 -0.01584 0.00000 -0.27710 -0.27752 -2.26604 D45 -2.83840 0.00163 0.00000 0.01290 0.01090 -2.82750 D46 0.69202 -0.00735 0.00000 -0.16853 -0.16901 0.52300 D47 -1.11504 -0.00417 0.00000 -0.03873 -0.04091 -1.15594 D48 2.41538 -0.01315 0.00000 -0.22015 -0.22082 2.19456 D49 -1.14787 -0.00286 0.00000 -0.01806 -0.01766 -1.16553 D50 0.74893 -0.00081 0.00000 0.01510 0.01490 0.76383 D51 2.85305 -0.00155 0.00000 0.00869 0.00602 2.85906 D52 3.08072 -0.00212 0.00000 -0.02491 -0.02366 3.05706 D53 -1.30566 -0.00007 0.00000 0.00825 0.00890 -1.29676 D54 0.79845 -0.00081 0.00000 0.00183 0.00002 0.79847 D55 0.94887 -0.00262 0.00000 -0.02187 -0.02083 0.92805 D56 2.84568 -0.00057 0.00000 0.01128 0.01173 2.85741 D57 -1.33339 -0.00132 0.00000 0.00487 0.00285 -1.33055 D58 -0.04319 0.00118 0.00000 0.02057 0.02052 -0.02267 D59 -2.79513 -0.00952 0.00000 -0.15922 -0.16251 -2.95763 D60 2.72642 0.01069 0.00000 0.18789 0.18936 2.91578 D61 -0.02552 -0.00001 0.00000 0.00810 0.00633 -0.01918 D62 0.09383 -0.00080 0.00000 -0.00372 -0.00482 0.08901 D63 -1.60359 -0.00262 0.00000 -0.06741 -0.06775 -1.67134 D64 2.05287 -0.00727 0.00000 -0.13251 -0.13452 1.91836 D65 1.72294 0.00163 0.00000 0.06457 0.06370 1.78664 D66 0.02553 -0.00019 0.00000 0.00088 0.00076 0.02629 D67 -2.60120 -0.00485 0.00000 -0.06422 -0.06600 -2.66720 D68 -1.83371 0.00509 0.00000 0.10519 0.10564 -1.72807 D69 2.75206 0.00327 0.00000 0.04151 0.04271 2.79476 D70 0.12533 -0.00139 0.00000 -0.02360 -0.02406 0.10127 D71 1.77257 0.00193 0.00000 0.06101 0.06094 1.83351 D72 -1.47416 0.00389 0.00000 0.09272 0.09257 -1.38160 D73 -0.00773 0.00015 0.00000 -0.00512 -0.00533 -0.01306 D74 3.02872 0.00211 0.00000 0.02658 0.02630 3.05502 D75 -2.74538 -0.00424 0.00000 -0.06428 -0.06363 -2.80901 D76 0.29107 -0.00229 0.00000 -0.03257 -0.03200 0.25907 D77 -1.98199 0.00285 0.00000 0.01645 0.01559 -1.96640 D78 1.23994 -0.00019 0.00000 -0.01887 -0.01925 1.22068 D79 -0.03549 0.00030 0.00000 0.00394 0.00433 -0.03116 D80 -3.09675 -0.00274 0.00000 -0.03138 -0.03052 -3.12726 D81 2.62224 0.00550 0.00000 0.07843 0.07712 2.69936 D82 -0.43901 0.00247 0.00000 0.04311 0.04228 -0.39674 D83 0.03038 -0.00023 0.00000 -0.00731 -0.00787 0.02251 D84 3.10916 0.00202 0.00000 0.01914 0.01870 3.12786 D85 -0.01492 0.00010 0.00000 0.00745 0.00794 -0.00698 D86 -3.07416 -0.00127 0.00000 -0.01585 -0.01573 -3.08989 Item Value Threshold Converged? Maximum Force 0.022155 0.000450 NO RMS Force 0.004395 0.000300 NO Maximum Displacement 0.444665 0.001800 NO RMS Displacement 0.072911 0.001200 NO Predicted change in Energy=-3.300429D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026202 -0.396610 -0.441996 2 1 0 -0.217076 -0.609856 -1.530854 3 6 0 0.794769 0.891754 -0.333456 4 1 0 0.944007 1.300733 -1.372348 5 6 0 -1.404019 -0.271637 0.189752 6 1 0 -1.961518 -1.215119 0.299228 7 6 0 0.098965 1.962800 0.422243 8 1 0 0.717184 2.791496 0.796067 9 6 0 -1.272904 2.089271 0.274656 10 6 0 -2.040930 0.922875 0.169282 11 6 0 -0.884372 -0.116054 2.488761 12 6 0 -0.046303 0.955205 2.571623 13 1 0 -1.740366 3.054677 0.046509 14 1 0 -3.097481 0.995641 -0.120732 15 6 0 1.380168 0.438096 2.547179 16 6 0 -0.036251 -1.370077 2.445269 17 8 0 1.323414 -0.975001 2.488917 18 8 0 2.485378 0.953106 2.605393 19 8 0 -0.271374 -2.567673 2.448196 20 1 0 1.811127 0.684163 0.091301 21 1 0 0.535664 -1.271644 -0.025685 22 1 0 -1.936373 -0.155835 2.772495 23 1 0 -0.265730 1.926255 3.017011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125842 0.000000 3 C 1.531553 2.170811 0.000000 4 H 2.165140 2.241336 1.126425 0.000000 5 C 1.520889 2.117478 2.542025 3.228890 0.000000 6 H 2.228187 2.599735 3.526516 4.191151 1.101339 7 C 2.515828 3.245463 1.484037 2.091169 2.702910 8 H 3.499920 4.225707 2.211530 2.641183 3.774905 9 C 2.871839 3.414663 2.465587 2.872126 2.366070 10 C 2.484719 2.926802 2.880087 3.380717 1.353859 11 C 3.066676 4.104440 3.435127 4.500935 2.362134 12 C 3.302985 4.394189 3.025048 4.081056 3.003638 13 H 3.884376 4.270514 3.354030 3.506470 3.346343 14 H 3.387378 3.586475 3.899443 4.241845 2.137805 15 C 3.407313 4.503304 2.974316 4.036964 3.716568 16 C 3.046972 4.052184 3.678014 4.761128 2.857397 17 O 3.278147 4.320301 3.424913 4.498031 3.635900 18 O 4.173290 5.182147 3.390982 4.280081 4.739486 19 O 3.623097 4.434956 4.565291 5.571200 3.413975 20 H 2.197329 2.901634 1.120936 1.809510 3.355653 21 H 1.120131 1.808346 2.200488 2.932127 2.192897 22 H 3.746956 4.656279 4.266557 5.253371 2.639578 23 H 4.173464 5.207428 3.663397 4.595782 3.757635 6 7 8 9 10 6 H 0.000000 7 C 3.789445 0.000000 8 H 4.845127 1.099398 0.000000 9 C 3.375468 1.385570 2.173808 0.000000 10 C 2.143411 2.392611 3.389955 1.400516 0.000000 11 C 2.676236 3.091777 3.726130 3.149076 2.792308 12 C 3.679963 2.378274 2.665985 2.840196 3.122631 13 H 4.282981 2.171753 2.582761 1.096622 2.156384 14 H 2.520762 3.383414 4.314776 2.163663 1.098046 15 C 4.353535 2.912311 3.007396 3.863876 4.194439 16 C 2.887240 3.901153 4.539408 4.267079 3.802169 17 O 3.955145 3.794877 4.173698 4.586239 4.505713 18 O 5.458432 3.388302 3.127275 4.565949 5.140332 19 O 3.050253 4.976628 5.694512 5.235882 4.528653 20 H 4.228872 2.162391 2.476743 3.393994 3.860234 21 H 2.518865 3.294386 4.149378 3.828430 3.390098 22 H 2.690681 3.762300 4.431071 3.423433 2.819799 23 H 4.486677 2.620526 2.578246 2.926002 3.502523 11 12 13 14 15 11 C 0.000000 12 C 1.362653 0.000000 13 H 4.092781 3.695109 0.000000 14 H 3.597662 4.069410 2.471712 0.000000 15 C 2.332089 1.517504 4.778868 5.241942 0.000000 16 C 1.514522 2.328735 5.313804 4.642426 2.299156 17 O 2.368990 2.368262 5.620535 5.498910 1.415437 18 O 3.537220 2.531907 5.368556 6.213042 1.220702 19 O 2.527419 3.532218 6.287833 5.223359 3.431041 20 H 3.695115 3.110548 4.270181 4.923049 2.505516 21 H 3.110359 3.470383 4.889026 4.283615 3.202504 22 H 1.090318 2.201618 4.216255 3.323377 3.376828 23 H 2.198362 1.090622 3.503109 4.327851 2.268113 16 17 18 19 20 16 C 0.000000 17 O 1.416573 0.000000 18 O 3.432409 2.254180 0.000000 19 O 1.220462 2.254243 4.474403 0.000000 20 H 3.629583 2.956222 2.616792 4.523959 0.000000 21 H 2.538187 2.651749 3.958974 2.907075 2.337878 22 H 2.278580 3.373079 4.561749 2.948619 4.683818 23 H 3.353410 3.349858 2.947039 4.529787 3.796828 21 22 23 21 H 0.000000 22 H 3.896897 0.000000 23 H 4.486289 2.680660 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.942905 -0.613267 1.505025 2 1 0 1.671010 -0.993249 2.275088 3 6 0 1.165767 0.890991 1.322831 4 1 0 2.030462 1.198744 1.975843 5 6 0 1.240936 -1.409504 0.243960 6 1 0 0.926305 -2.464727 0.265413 7 6 0 1.558665 1.257336 -0.060566 8 1 0 1.448797 2.313049 -0.347052 9 6 0 2.391996 0.398271 -0.758685 10 6 0 2.207114 -0.981138 -0.602171 11 6 0 -0.511664 -0.740994 -1.191717 12 6 0 -0.396427 0.615397 -1.252924 13 1 0 3.295898 0.758348 -1.264536 14 1 0 2.957219 -1.675984 -1.002463 15 6 0 -1.348174 1.213723 -0.233608 16 6 0 -1.567958 -1.073675 -0.158595 17 8 0 -2.042500 0.145899 0.383743 18 8 0 -1.645048 2.347522 0.107680 19 8 0 -2.102025 -2.101943 0.224762 20 1 0 0.269491 1.472419 1.662136 21 1 0 -0.087662 -0.826911 1.888408 22 1 0 -0.220055 -1.464236 -1.953739 23 1 0 -0.073835 1.207876 -2.109872 --------------------------------------------------------------------- Rotational constants (GHZ): 1.1946893 0.8496250 0.6616986 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 466.6683628780 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999708 -0.002399 0.003011 -0.023851 Ang= -2.77 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) = -0.354613894960E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-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 -0.013715554 0.008196213 0.016403171 2 1 0.000151606 -0.001206361 0.001156250 3 6 -0.004737654 -0.011864331 0.007687847 4 1 0.002108767 0.000453698 -0.000016421 5 6 0.018279361 -0.029244973 -0.021323437 6 1 0.001660320 -0.000830300 0.000411767 7 6 -0.014386208 0.013273947 -0.008778423 8 1 0.000115329 0.000981622 -0.001996189 9 6 0.029223078 0.016701976 -0.012208337 10 6 -0.012317446 -0.001529199 -0.021428086 11 6 0.007067574 -0.020836206 0.008148894 12 6 0.024233094 -0.001513583 0.014187181 13 1 -0.002250023 0.005540580 0.017682410 14 1 -0.007132122 0.000069298 0.015952030 15 6 -0.016503499 -0.001005671 0.000920624 16 6 -0.002691789 0.014754572 0.001360147 17 8 -0.003099371 0.002062496 -0.001885338 18 8 -0.006699580 -0.004801654 -0.000976780 19 8 0.003054168 0.007508140 -0.001787029 20 1 -0.000176996 -0.001054993 0.000718924 21 1 -0.000551672 0.001244600 0.001797431 22 1 -0.001833547 -0.001493303 -0.006908179 23 1 0.000202164 0.004593431 -0.009118456 ------------------------------------------------------------------- Cartesian Forces: Max 0.029244973 RMS 0.010479714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026392041 RMS 0.005063748 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 --- -0.07006 0.00124 0.00264 0.00372 0.00639 Eigenvalues --- 0.01004 0.01315 0.01491 0.01545 0.02153 Eigenvalues --- 0.02228 0.02342 0.02595 0.02914 0.03135 Eigenvalues --- 0.03182 0.03322 0.03489 0.03751 0.03892 Eigenvalues --- 0.04146 0.04523 0.04680 0.05112 0.05376 Eigenvalues --- 0.05645 0.06276 0.06795 0.07342 0.07926 Eigenvalues --- 0.08457 0.08789 0.09670 0.10746 0.12189 Eigenvalues --- 0.12502 0.14606 0.16607 0.18828 0.18890 Eigenvalues --- 0.22558 0.23644 0.26187 0.27455 0.33773 Eigenvalues --- 0.39250 0.39873 0.40177 0.40194 0.40585 Eigenvalues --- 0.41273 0.42337 0.42391 0.43717 0.44378 Eigenvalues --- 0.50081 0.50775 0.78516 0.93472 0.95158 Eigenvalues --- 0.96592 1.44375 1.47141 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D44 D29 1 -0.61796 -0.55439 -0.23016 0.12535 -0.12404 R12 D67 R9 D48 D43 1 0.11920 0.10347 0.09912 0.09198 0.08987 RFO step: Lambda0=3.452462774D-03 Lambda=-3.08028239D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.05046541 RMS(Int)= 0.00139497 Iteration 2 RMS(Cart)= 0.00156153 RMS(Int)= 0.00052238 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00052238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12753 -0.00092 0.00000 0.00206 0.00206 2.12959 R2 2.89422 -0.00068 0.00000 -0.00592 -0.00590 2.88832 R3 2.87406 -0.02152 0.00000 -0.09041 -0.09047 2.78359 R4 2.11674 -0.00058 0.00000 0.00400 0.00400 2.12074 R5 2.12863 0.00046 0.00000 0.00021 0.00021 2.12884 R6 2.80442 0.00284 0.00000 0.01284 0.01296 2.81738 R7 2.11826 0.00031 0.00000 0.00019 0.00019 2.11845 R8 2.08123 -0.00009 0.00000 -0.00152 -0.00152 2.07971 R9 2.55842 0.02041 0.00000 0.08328 0.08346 2.64188 R10 4.46379 0.00217 0.00000 -0.15605 -0.15591 4.30788 R11 2.07756 0.00013 0.00000 0.00217 0.00217 2.07973 R12 2.61835 -0.01256 0.00000 -0.03691 -0.03744 2.58090 R13 4.49429 0.00253 0.00000 -0.14520 -0.14515 4.34914 R14 2.64659 0.02639 0.00000 -0.00090 -0.00126 2.64533 R15 2.07232 0.00216 0.00000 0.00304 0.00304 2.07536 R16 2.07501 0.00265 0.00000 -0.00083 -0.00083 2.07417 R17 2.57504 0.00840 0.00000 0.01908 0.01986 2.59490 R18 2.86203 -0.01741 0.00000 -0.00765 -0.00737 2.85467 R19 2.06040 0.00003 0.00000 -0.00090 -0.00090 2.05950 R20 2.86767 -0.01790 0.00000 -0.00916 -0.00917 2.85850 R21 2.06098 0.00033 0.00000 -0.00085 -0.00085 2.06013 R22 2.67479 -0.00873 0.00000 -0.01405 -0.01452 2.66026 R23 2.30679 -0.00814 0.00000 -0.00344 -0.00344 2.30335 R24 2.67694 -0.00975 0.00000 -0.01254 -0.01283 2.66410 R25 2.30634 -0.00796 0.00000 -0.00321 -0.00321 2.30312 A1 1.89521 -0.00148 0.00000 -0.00464 -0.00466 1.89056 A2 1.83766 -0.00084 0.00000 0.01097 0.01067 1.84833 A3 1.87185 0.00099 0.00000 -0.00721 -0.00730 1.86456 A4 1.96823 0.00527 0.00000 0.01851 0.01834 1.98657 A5 1.94113 -0.00103 0.00000 -0.01428 -0.01445 1.92669 A6 1.94360 -0.00306 0.00000 -0.00330 -0.00287 1.94073 A7 1.88713 -0.00034 0.00000 -0.00282 -0.00330 1.88383 A8 1.97347 0.00387 0.00000 0.00975 0.00985 1.98331 A9 1.93595 -0.00190 0.00000 -0.00215 -0.00179 1.93416 A10 1.84391 -0.00107 0.00000 0.00600 0.00625 1.85016 A11 1.87192 0.00026 0.00000 -0.00410 -0.00408 1.86784 A12 1.94530 -0.00093 0.00000 -0.00692 -0.00724 1.93807 A13 2.01471 0.00071 0.00000 0.02083 0.02099 2.03571 A14 2.08565 0.00020 0.00000 -0.00562 -0.00612 2.07952 A15 1.78278 -0.00318 0.00000 -0.03081 -0.03137 1.75140 A16 2.11672 0.00133 0.00000 0.00001 -0.00054 2.11618 A17 1.64189 0.00010 0.00000 0.02003 0.02038 1.66228 A18 1.63093 -0.00265 0.00000 -0.02851 -0.02871 1.60222 A19 2.04149 0.00196 0.00000 -0.00913 -0.00911 2.03238 A20 2.06673 0.00241 0.00000 0.01191 0.01193 2.07867 A21 1.75492 -0.00790 0.00000 -0.04060 -0.04069 1.71423 A22 2.12255 -0.00279 0.00000 0.00404 0.00374 2.12629 A23 1.61721 0.00008 0.00000 0.01398 0.01383 1.63103 A24 1.64532 0.00279 0.00000 0.00577 0.00605 1.65137 A25 2.06572 -0.00219 0.00000 -0.00453 -0.00518 2.06054 A26 2.12301 0.00066 0.00000 -0.01636 -0.01791 2.10510 A27 2.07575 0.00253 0.00000 0.03677 0.03566 2.11141 A28 2.06654 -0.00404 0.00000 0.01199 0.01184 2.07838 A29 2.11195 0.00388 0.00000 -0.00520 -0.00711 2.10484 A30 2.08558 0.00140 0.00000 0.01082 0.00884 2.09442 A31 1.81962 0.00140 0.00000 0.03994 0.04023 1.85985 A32 1.61152 -0.00170 0.00000 0.04098 0.04047 1.65198 A33 1.60942 -0.00231 0.00000 -0.06955 -0.06949 1.53993 A34 1.88417 -0.00181 0.00000 -0.00799 -0.00887 1.87530 A35 2.22216 0.00255 0.00000 0.01284 0.01337 2.23553 A36 2.11481 0.00022 0.00000 -0.00536 -0.00496 2.10985 A37 1.89197 -0.00024 0.00000 -0.01740 -0.01711 1.87486 A38 1.64325 0.00293 0.00000 0.07150 0.07128 1.71454 A39 1.57494 -0.00499 0.00000 -0.05632 -0.05613 1.51881 A40 1.88521 -0.00449 0.00000 -0.00936 -0.00913 1.87608 A41 2.21562 0.00491 0.00000 0.01790 0.01680 2.23242 A42 2.09336 0.00092 0.00000 -0.00249 -0.00171 2.09166 A43 1.87882 0.00541 0.00000 0.01343 0.01355 1.89236 A44 2.35539 -0.00091 0.00000 -0.00098 -0.00110 2.35429 A45 2.04819 -0.00444 0.00000 -0.01180 -0.01193 2.03626 A46 1.88146 0.00390 0.00000 0.01148 0.01205 1.89350 A47 2.35256 -0.00008 0.00000 -0.00017 -0.00053 2.35204 A48 2.04711 -0.00374 0.00000 -0.01018 -0.01054 2.03657 A49 1.89461 -0.00300 0.00000 -0.00745 -0.00759 1.88703 D1 0.04438 -0.00036 0.00000 0.00784 0.00789 0.05226 D2 2.07959 0.00035 0.00000 0.01907 0.01922 2.09882 D3 -2.00357 0.00061 0.00000 0.01571 0.01578 -1.98778 D4 -1.98526 -0.00145 0.00000 -0.01351 -0.01318 -1.99844 D5 0.04996 -0.00074 0.00000 -0.00227 -0.00184 0.04812 D6 2.24998 -0.00049 0.00000 -0.00563 -0.00528 2.24471 D7 2.10013 -0.00066 0.00000 -0.01217 -0.01200 2.08813 D8 -2.14784 0.00005 0.00000 -0.00094 -0.00066 -2.14850 D9 0.05218 0.00030 0.00000 -0.00430 -0.00410 0.04809 D10 1.26144 0.00103 0.00000 -0.01252 -0.01228 1.24916 D11 -1.50271 -0.00536 0.00000 -0.05424 -0.05412 -1.55684 D12 3.01609 -0.00030 0.00000 0.00077 0.00062 3.01670 D13 -2.95809 0.00154 0.00000 -0.00138 -0.00098 -2.95907 D14 0.56094 -0.00485 0.00000 -0.04309 -0.04283 0.51811 D15 -1.20345 0.00021 0.00000 0.01191 0.01191 -1.19153 D16 -0.76162 0.00186 0.00000 -0.00860 -0.00827 -0.76989 D17 2.75741 -0.00453 0.00000 -0.05031 -0.05011 2.70730 D18 0.99302 0.00053 0.00000 0.00469 0.00463 0.99765 D19 2.83564 -0.00256 0.00000 0.00420 0.00483 2.84048 D20 -0.64218 0.00176 0.00000 0.02607 0.02650 -0.61568 D21 1.11659 0.00111 0.00000 0.01252 0.01285 1.12945 D22 -1.38694 -0.00154 0.00000 0.00987 0.01027 -1.37667 D23 1.41842 0.00278 0.00000 0.03174 0.03194 1.45035 D24 -3.10599 0.00213 0.00000 0.01819 0.01829 -3.08770 D25 0.64062 -0.00232 0.00000 0.00496 0.00534 0.64596 D26 -2.83720 0.00200 0.00000 0.02683 0.02701 -2.81020 D27 -1.07843 0.00135 0.00000 0.01328 0.01336 -1.06507 D28 -0.60121 0.00469 0.00000 0.03183 0.03190 -0.56931 D29 2.33050 0.01156 0.00000 0.12867 0.12880 2.45930 D30 2.94039 -0.00193 0.00000 -0.01685 -0.01658 2.92381 D31 -0.41109 0.00494 0.00000 0.08000 0.08031 -0.33077 D32 1.24946 -0.00059 0.00000 -0.02279 -0.02277 1.22669 D33 -2.10201 0.00628 0.00000 0.07406 0.07413 -2.02788 D34 0.99096 -0.00207 0.00000 -0.00648 -0.00572 0.98524 D35 -0.91475 0.00011 0.00000 -0.01503 -0.01564 -0.93038 D36 -3.03235 0.00017 0.00000 -0.00758 -0.00721 -3.03957 D37 3.03497 -0.00191 0.00000 0.01490 0.01536 3.05034 D38 1.12927 0.00027 0.00000 0.00635 0.00545 1.13472 D39 -0.98834 0.00033 0.00000 0.01381 0.01387 -0.97447 D40 -1.12382 -0.00088 0.00000 0.01376 0.01339 -1.11043 D41 -3.02952 0.00130 0.00000 0.00521 0.00347 -3.02605 D42 1.13605 0.00136 0.00000 0.01267 0.01189 1.14795 D43 0.66664 -0.00767 0.00000 -0.04827 -0.04810 0.61854 D44 -2.26604 -0.01343 0.00000 -0.14029 -0.13932 -2.40536 D45 -2.82750 -0.00213 0.00000 -0.02788 -0.02767 -2.85517 D46 0.52300 -0.00789 0.00000 -0.11990 -0.11889 0.40412 D47 -1.15594 -0.00067 0.00000 -0.00718 -0.00693 -1.16287 D48 2.19456 -0.00643 0.00000 -0.09920 -0.09814 2.09642 D49 -1.16553 0.00365 0.00000 0.00428 0.00502 -1.16051 D50 0.76383 -0.00009 0.00000 0.01807 0.01871 0.78254 D51 2.85906 0.00053 0.00000 0.01406 0.01322 2.87228 D52 3.05706 0.00282 0.00000 0.01654 0.01737 3.07443 D53 -1.29676 -0.00093 0.00000 0.03033 0.03106 -1.26570 D54 0.79847 -0.00031 0.00000 0.02632 0.02557 0.82403 D55 0.92805 0.00534 0.00000 0.01025 0.01119 0.93924 D56 2.85741 0.00159 0.00000 0.02403 0.02488 2.88229 D57 -1.33055 0.00222 0.00000 0.02002 0.01939 -1.31116 D58 -0.02267 0.00052 0.00000 0.00732 0.00753 -0.01514 D59 -2.95763 -0.00656 0.00000 -0.08604 -0.08680 -3.04444 D60 2.91578 0.00591 0.00000 0.09047 0.09253 3.00831 D61 -0.01918 -0.00117 0.00000 -0.00290 -0.00180 -0.02099 D62 0.08901 0.00301 0.00000 0.01675 0.01684 0.10586 D63 -1.67134 0.00160 0.00000 -0.05310 -0.05279 -1.72413 D64 1.91836 -0.00134 0.00000 -0.06541 -0.06546 1.85290 D65 1.78664 0.00111 0.00000 0.07348 0.07319 1.85983 D66 0.02629 -0.00029 0.00000 0.00364 0.00355 0.02984 D67 -2.66720 -0.00323 0.00000 -0.00868 -0.00911 -2.67631 D68 -1.72807 0.00375 0.00000 0.06995 0.06977 -1.65830 D69 2.79476 0.00235 0.00000 0.00011 0.00013 2.79489 D70 0.10127 -0.00060 0.00000 -0.01221 -0.01253 0.08874 D71 1.83351 0.00083 0.00000 0.04425 0.04433 1.87784 D72 -1.38160 0.00216 0.00000 0.06417 0.06433 -1.31727 D73 -0.01306 0.00018 0.00000 -0.01127 -0.01128 -0.02434 D74 3.05502 0.00151 0.00000 0.00864 0.00871 3.06373 D75 -2.80901 -0.00290 0.00000 -0.01272 -0.01295 -2.82196 D76 0.25907 -0.00157 0.00000 0.00720 0.00705 0.26612 D77 -1.96640 0.00032 0.00000 -0.00160 -0.00199 -1.96839 D78 1.22068 -0.00128 0.00000 -0.02015 -0.02041 1.20028 D79 -0.03116 0.00025 0.00000 0.00475 0.00484 -0.02632 D80 -3.12726 -0.00135 0.00000 -0.01380 -0.01358 -3.14084 D81 2.69936 0.00430 0.00000 0.02241 0.02212 2.72149 D82 -0.39674 0.00270 0.00000 0.00386 0.00370 -0.39303 D83 0.02251 -0.00005 0.00000 -0.01182 -0.01188 0.01064 D84 3.12786 0.00127 0.00000 0.00314 0.00290 3.13077 D85 -0.00698 0.00006 0.00000 0.01435 0.01441 0.00742 D86 -3.08989 -0.00111 0.00000 -0.00184 -0.00176 -3.09165 Item Value Threshold Converged? Maximum Force 0.026392 0.000450 NO RMS Force 0.005064 0.000300 NO Maximum Displacement 0.310713 0.001800 NO RMS Displacement 0.050446 0.001200 NO Predicted change in Energy=-1.428187D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048956 -0.410986 -0.408955 2 1 0 -0.203381 -0.645799 -1.500282 3 6 0 0.773858 0.872906 -0.305512 4 1 0 0.949763 1.257295 -1.349725 5 6 0 -1.396834 -0.302489 0.175186 6 1 0 -1.962742 -1.239648 0.287677 7 6 0 0.078849 1.971022 0.425153 8 1 0 0.710745 2.797338 0.784469 9 6 0 -1.274230 2.103172 0.294755 10 6 0 -2.041134 0.938215 0.175129 11 6 0 -0.871156 -0.110112 2.385022 12 6 0 -0.031340 0.970725 2.494936 13 1 0 -1.730250 3.094941 0.174125 14 1 0 -3.118485 1.008275 -0.022717 15 6 0 1.384590 0.441982 2.555715 16 6 0 -0.014730 -1.354123 2.415968 17 8 0 1.336575 -0.964316 2.513479 18 8 0 2.488774 0.949015 2.652464 19 8 0 -0.240791 -2.551716 2.422625 20 1 0 1.780691 0.665937 0.141898 21 1 0 0.516237 -1.274256 0.032363 22 1 0 -1.936813 -0.158863 2.608073 23 1 0 -0.259463 1.958050 2.896967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126933 0.000000 3 C 1.528431 2.165395 0.000000 4 H 2.160011 2.230286 1.126534 0.000000 5 C 1.473013 2.085518 2.514861 3.203872 0.000000 6 H 2.198763 2.577752 3.507669 4.171151 1.100533 7 C 2.527060 3.261089 1.490895 2.101925 2.721943 8 H 3.506387 4.232128 2.212573 2.642659 3.797636 9 C 2.884007 3.453363 2.463440 2.892397 2.411749 10 C 2.475939 2.948464 2.856478 3.372307 1.398024 11 C 2.927943 3.978501 3.303236 4.374229 2.279632 12 C 3.215902 4.313295 2.915548 3.978203 2.977732 13 H 3.931699 4.373569 3.382019 3.589084 3.413752 14 H 3.403747 3.662920 3.904950 4.286443 2.172867 15 C 3.401746 4.489547 2.957246 4.013262 3.735970 16 C 2.978401 3.984260 3.603884 4.682969 2.835004 17 O 3.281233 4.310823 3.411560 4.473201 3.657479 18 O 4.202614 5.199657 3.419992 4.298966 4.775051 19 O 3.554908 4.361550 4.494472 5.491503 3.383259 20 H 2.193356 2.890320 1.121037 1.806954 3.321991 21 H 1.122247 1.806048 2.188797 2.916653 2.150481 22 H 3.567917 4.485585 4.111114 5.099214 2.496226 23 H 4.072563 5.110672 3.535698 4.470758 3.716415 6 7 8 9 10 6 H 0.000000 7 C 3.807282 0.000000 8 H 4.867401 1.100545 0.000000 9 C 3.412997 1.365755 2.159122 0.000000 10 C 2.182178 2.371398 3.376458 1.399849 0.000000 11 C 2.620357 3.012426 3.676608 3.070881 2.711359 12 C 3.672609 2.301464 2.610154 2.769117 3.069500 13 H 4.342305 2.144539 2.533681 1.098231 2.179017 14 H 2.546614 3.369037 4.302940 2.168148 1.097604 15 C 4.379099 2.929542 3.023091 3.865335 4.201074 16 C 2.887470 3.876685 4.519152 4.247208 3.792425 17 O 3.989423 3.815650 4.187025 4.598752 4.527297 18 O 5.495313 3.437027 3.172868 4.588144 5.163078 19 O 3.040501 4.954515 5.674624 5.221476 4.524610 20 H 4.203070 2.163273 2.469930 3.379578 3.831656 21 H 2.492333 3.298094 4.145042 3.831663 3.384607 22 H 2.559884 3.655741 4.367404 3.302614 2.670895 23 H 4.464844 2.494892 2.471509 2.796841 3.409225 11 12 13 14 15 11 C 0.000000 12 C 1.373164 0.000000 13 H 3.987289 3.575577 0.000000 14 H 3.478288 3.983773 2.513985 0.000000 15 C 2.328590 1.512654 4.734173 5.219835 0.000000 16 C 1.510624 2.326248 5.269065 4.600152 2.281144 17 O 2.370704 2.369793 5.599603 5.492810 1.407751 18 O 3.533044 2.525126 5.342970 6.213007 1.218879 19 O 2.521945 3.529404 6.257714 5.189832 3.409076 20 H 3.558953 2.985489 4.269403 4.913880 2.456332 21 H 2.969023 3.376988 4.914945 4.292340 3.172824 22 H 1.089841 2.218017 4.068663 3.111208 3.375718 23 H 2.216653 1.090174 3.296908 4.195311 2.262261 16 17 18 19 20 16 C 0.000000 17 O 1.409781 0.000000 18 O 3.409972 2.237792 0.000000 19 O 1.218760 2.239682 4.445050 0.000000 20 H 3.532078 2.911934 2.623825 4.431862 0.000000 21 H 2.443334 2.631531 3.962167 2.813956 2.318445 22 H 2.271553 3.372354 4.562366 2.938814 4.536756 23 H 3.355852 3.351808 2.937812 4.534682 3.663631 21 22 23 21 H 0.000000 22 H 3.727712 0.000000 23 H 4.388105 2.716300 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.908275 -0.663140 1.469858 2 1 0 1.602173 -1.041510 2.273176 3 6 0 1.095656 0.848706 1.346105 4 1 0 1.915849 1.155770 2.054676 5 6 0 1.260135 -1.408167 0.248835 6 1 0 0.978301 -2.471644 0.221273 7 6 0 1.537177 1.287369 -0.008665 8 1 0 1.407167 2.354359 -0.244948 9 6 0 2.388032 0.490558 -0.720301 10 6 0 2.245855 -0.896892 -0.600532 11 6 0 -0.403623 -0.715562 -1.147206 12 6 0 -0.336662 0.655420 -1.185995 13 1 0 3.227419 0.926639 -1.278312 14 1 0 2.968402 -1.566455 -1.084627 15 6 0 -1.382191 1.188859 -0.231829 16 6 0 -1.520604 -1.087870 -0.200777 17 8 0 -2.072377 0.096923 0.327707 18 8 0 -1.744970 2.300206 0.113085 19 8 0 -2.042425 -2.134790 0.141330 20 1 0 0.167856 1.392433 1.662762 21 1 0 -0.136222 -0.901649 1.803890 22 1 0 -0.034864 -1.427787 -1.885113 23 1 0 0.029798 1.285450 -1.996703 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167285 0.8599073 0.6641517 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 468.5686116320 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.013617 0.010391 -0.012485 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.438584305034E-01 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 0.011490528 0.002463696 0.000766149 2 1 0.001200153 -0.001478956 -0.000694419 3 6 -0.002536123 -0.003631475 0.004671909 4 1 0.001829393 0.000781354 0.000229880 5 6 -0.024140674 0.021620855 -0.004181034 6 1 -0.000812116 0.000470155 -0.000322975 7 6 0.017549479 0.003352142 -0.005812493 8 1 0.000679725 0.001135476 -0.002410231 9 6 -0.000489177 0.010563506 -0.012598452 10 6 0.000089684 -0.032521949 -0.017573584 11 6 0.006700249 -0.016894056 0.008849983 12 6 0.018607485 -0.002621079 0.012674272 13 1 -0.004306517 0.001292323 0.013147678 14 1 -0.003408759 -0.000945938 0.011718824 15 6 -0.014323980 0.004048077 -0.000089442 16 6 -0.006093772 0.011655819 0.001085621 17 8 -0.001076404 -0.000783426 -0.001139814 18 8 -0.000601235 -0.000132446 -0.000226881 19 8 0.000235586 0.000790003 -0.001393530 20 1 -0.000010684 -0.000869867 0.000536558 21 1 0.000815968 -0.000227108 0.000349084 22 1 -0.001015505 -0.000573781 -0.002487700 23 1 -0.000383304 0.002506675 -0.005099404 ------------------------------------------------------------------- Cartesian Forces: Max 0.032521949 RMS 0.008481533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019722801 RMS 0.003624522 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 --- -0.06731 -0.00295 0.00150 0.00273 0.00500 Eigenvalues --- 0.01027 0.01331 0.01485 0.01545 0.02144 Eigenvalues --- 0.02234 0.02377 0.02596 0.02903 0.02995 Eigenvalues --- 0.03096 0.03349 0.03498 0.03758 0.03839 Eigenvalues --- 0.04119 0.04495 0.04641 0.04906 0.05409 Eigenvalues --- 0.05634 0.06266 0.06801 0.07454 0.07951 Eigenvalues --- 0.08540 0.08832 0.09602 0.10864 0.12131 Eigenvalues --- 0.12568 0.14559 0.16571 0.18770 0.20957 Eigenvalues --- 0.22525 0.23594 0.26331 0.31170 0.35169 Eigenvalues --- 0.39241 0.39954 0.40177 0.40204 0.40586 Eigenvalues --- 0.41650 0.42344 0.42402 0.43904 0.44385 Eigenvalues --- 0.50021 0.50834 0.78318 0.93326 0.95162 Eigenvalues --- 0.96727 1.44358 1.47090 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D44 1 -0.60451 -0.54225 -0.21948 0.14729 0.14697 D29 D67 D48 D43 D33 1 -0.14388 0.10813 0.10585 0.10189 -0.09888 RFO step: Lambda0=2.759745491D-03 Lambda=-2.26110726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.04964426 RMS(Int)= 0.00188195 Iteration 2 RMS(Cart)= 0.00201760 RMS(Int)= 0.00069116 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00069115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12959 0.00082 0.00000 -0.00085 -0.00085 2.12874 R2 2.88832 -0.00020 0.00000 -0.01216 -0.01228 2.87603 R3 2.78359 0.01316 0.00000 0.05886 0.05881 2.84240 R4 2.12074 0.00072 0.00000 0.00096 0.00096 2.12170 R5 2.12884 0.00034 0.00000 0.00044 0.00044 2.12928 R6 2.81738 -0.00134 0.00000 -0.00578 -0.00588 2.81150 R7 2.11845 0.00037 0.00000 0.00266 0.00266 2.12111 R8 2.07971 -0.00002 0.00000 0.00394 0.00394 2.08364 R9 2.64188 -0.01972 0.00000 -0.08667 -0.08665 2.55523 R10 4.30788 0.00713 0.00000 -0.13103 -0.13094 4.17694 R11 2.07973 0.00046 0.00000 0.00052 0.00052 2.08025 R12 2.58090 0.01381 0.00000 0.06174 0.06162 2.64252 R13 4.34914 0.00494 0.00000 -0.16981 -0.16975 4.17939 R14 2.64533 0.01716 0.00000 0.03363 0.03350 2.67883 R15 2.07536 0.00151 0.00000 -0.00244 -0.00244 2.07292 R16 2.07417 0.00117 0.00000 0.00122 0.00122 2.07539 R17 2.59490 0.00703 0.00000 0.02413 0.02510 2.62000 R18 2.85467 -0.01337 0.00000 -0.01266 -0.01234 2.84232 R19 2.05950 0.00051 0.00000 0.00149 0.00149 2.06099 R20 2.85850 -0.01491 0.00000 -0.01371 -0.01364 2.84486 R21 2.06013 0.00047 0.00000 0.00100 0.00100 2.06113 R22 2.66026 -0.00076 0.00000 -0.00594 -0.00655 2.65371 R23 2.30335 -0.00062 0.00000 0.00052 0.00052 2.30387 R24 2.66410 -0.00224 0.00000 -0.00598 -0.00644 2.65766 R25 2.30312 -0.00083 0.00000 0.00039 0.00039 2.30351 A1 1.89056 -0.00019 0.00000 0.00723 0.00685 1.89741 A2 1.84833 -0.00036 0.00000 0.01037 0.01060 1.85893 A3 1.86456 -0.00018 0.00000 -0.00691 -0.00687 1.85769 A4 1.98657 0.00175 0.00000 0.00289 0.00283 1.98940 A5 1.92669 -0.00126 0.00000 -0.00356 -0.00328 1.92341 A6 1.94073 0.00017 0.00000 -0.00953 -0.00981 1.93092 A7 1.88383 -0.00043 0.00000 0.01155 0.01187 1.89571 A8 1.98331 0.00016 0.00000 0.00123 0.00110 1.98442 A9 1.93416 0.00061 0.00000 -0.00717 -0.00749 1.92667 A10 1.85016 0.00063 0.00000 0.00636 0.00604 1.85619 A11 1.86784 -0.00030 0.00000 -0.00611 -0.00608 1.86177 A12 1.93807 -0.00071 0.00000 -0.00508 -0.00478 1.93328 A13 2.03571 0.00073 0.00000 -0.02395 -0.02386 2.01185 A14 2.07952 0.00307 0.00000 0.02665 0.02709 2.10662 A15 1.75140 -0.00364 0.00000 -0.04692 -0.04720 1.70421 A16 2.11618 -0.00303 0.00000 0.00187 0.00116 2.11734 A17 1.66228 -0.00059 0.00000 0.01929 0.01864 1.68092 A18 1.60222 0.00173 0.00000 0.01403 0.01505 1.61727 A19 2.03238 0.00016 0.00000 0.00445 0.00442 2.03680 A20 2.07867 -0.00043 0.00000 -0.01003 -0.00960 2.06907 A21 1.71423 0.00067 0.00000 -0.01114 -0.01165 1.70258 A22 2.12629 0.00115 0.00000 0.00321 0.00281 2.12910 A23 1.63103 -0.00017 0.00000 0.03280 0.03287 1.66390 A24 1.65137 -0.00310 0.00000 -0.01388 -0.01385 1.63752 A25 2.06054 -0.00199 0.00000 0.01515 0.01437 2.07490 A26 2.10510 0.00365 0.00000 0.01223 0.00896 2.11407 A27 2.11141 -0.00116 0.00000 -0.01400 -0.01723 2.09417 A28 2.07838 0.00004 0.00000 -0.01483 -0.01512 2.06326 A29 2.10484 0.00014 0.00000 0.00040 -0.00257 2.10227 A30 2.09442 0.00031 0.00000 0.02620 0.02321 2.11763 A31 1.85985 -0.00023 0.00000 0.01435 0.01418 1.87403 A32 1.65198 0.00165 0.00000 0.07463 0.07435 1.72633 A33 1.53993 -0.00244 0.00000 -0.06348 -0.06346 1.47647 A34 1.87530 -0.00092 0.00000 -0.00554 -0.00640 1.86890 A35 2.23553 0.00177 0.00000 0.00518 0.00505 2.24057 A36 2.10985 -0.00034 0.00000 -0.00436 -0.00343 2.10642 A37 1.87486 0.00021 0.00000 0.00892 0.00913 1.88400 A38 1.71454 -0.00116 0.00000 0.06111 0.06010 1.77464 A39 1.51881 -0.00066 0.00000 -0.05513 -0.05490 1.46392 A40 1.87608 0.00004 0.00000 -0.00726 -0.00735 1.86873 A41 2.23242 0.00036 0.00000 0.00065 0.00014 2.23256 A42 2.09166 0.00029 0.00000 0.00503 0.00563 2.09728 A43 1.89236 0.00076 0.00000 0.01055 0.01084 1.90320 A44 2.35429 -0.00053 0.00000 -0.00106 -0.00128 2.35301 A45 2.03626 -0.00022 0.00000 -0.00907 -0.00929 2.02696 A46 1.89350 0.00106 0.00000 0.00889 0.00954 1.90305 A47 2.35204 -0.00047 0.00000 0.00002 -0.00040 2.35164 A48 2.03657 -0.00055 0.00000 -0.00800 -0.00843 2.02814 A49 1.88703 -0.00093 0.00000 -0.00619 -0.00643 1.88060 D1 0.05226 0.00082 0.00000 0.01557 0.01545 0.06771 D2 2.09882 0.00142 0.00000 0.03181 0.03158 2.13040 D3 -1.98778 0.00109 0.00000 0.02010 0.01999 -1.96779 D4 -1.99844 0.00035 0.00000 -0.00396 -0.00427 -2.00270 D5 0.04812 0.00095 0.00000 0.01227 0.01187 0.05999 D6 2.24471 0.00062 0.00000 0.00057 0.00028 2.24498 D7 2.08813 -0.00022 0.00000 0.00948 0.00933 2.09746 D8 -2.14850 0.00038 0.00000 0.02571 0.02546 -2.12304 D9 0.04809 0.00006 0.00000 0.01401 0.01387 0.06195 D10 1.24916 0.00112 0.00000 -0.01311 -0.01368 1.23548 D11 -1.55684 -0.00065 0.00000 -0.02754 -0.02760 -1.58444 D12 3.01670 -0.00135 0.00000 -0.02340 -0.02336 2.99335 D13 -2.95907 0.00163 0.00000 0.00430 0.00359 -2.95548 D14 0.51811 -0.00014 0.00000 -0.01013 -0.01033 0.50778 D15 -1.19153 -0.00084 0.00000 -0.00599 -0.00609 -1.19762 D16 -0.76989 0.00145 0.00000 -0.00602 -0.00656 -0.77645 D17 2.70730 -0.00032 0.00000 -0.02045 -0.02048 2.68681 D18 0.99765 -0.00102 0.00000 -0.01631 -0.01624 0.98141 D19 2.84048 0.00058 0.00000 0.03392 0.03343 2.87390 D20 -0.61568 0.00374 0.00000 0.02674 0.02626 -0.58942 D21 1.12945 0.00040 0.00000 0.00147 0.00116 1.13061 D22 -1.37667 0.00056 0.00000 0.05295 0.05270 -1.32398 D23 1.45035 0.00371 0.00000 0.04577 0.04553 1.49588 D24 -3.08770 0.00037 0.00000 0.02049 0.02043 -3.06727 D25 0.64596 0.00021 0.00000 0.04675 0.04648 0.69245 D26 -2.81020 0.00336 0.00000 0.03957 0.03932 -2.77088 D27 -1.06507 0.00002 0.00000 0.01430 0.01422 -1.05085 D28 -0.56931 0.00271 0.00000 0.01885 0.01859 -0.55072 D29 2.45930 0.00779 0.00000 0.14000 0.13894 2.59823 D30 2.92381 0.00004 0.00000 0.00850 0.00829 2.93210 D31 -0.33077 0.00512 0.00000 0.12964 0.12864 -0.20213 D32 1.22669 0.00000 0.00000 -0.02300 -0.02311 1.20358 D33 -2.02788 0.00508 0.00000 0.09814 0.09724 -1.93065 D34 0.98524 -0.00040 0.00000 0.02628 0.02636 1.01160 D35 -0.93038 0.00005 0.00000 0.00362 0.00230 -0.92808 D36 -3.03957 0.00056 0.00000 0.01189 0.01236 -3.02720 D37 3.05034 -0.00053 0.00000 -0.00310 -0.00322 3.04712 D38 1.13472 -0.00008 0.00000 -0.02576 -0.02728 1.10744 D39 -0.97447 0.00043 0.00000 -0.01749 -0.01721 -0.99168 D40 -1.11043 -0.00342 0.00000 0.00237 0.00213 -1.10830 D41 -3.02605 -0.00298 0.00000 -0.02029 -0.02193 -3.04798 D42 1.14795 -0.00247 0.00000 -0.01202 -0.01187 1.13608 D43 0.61854 -0.00264 0.00000 -0.02101 -0.02103 0.59752 D44 -2.40536 -0.00740 0.00000 -0.14777 -0.14880 -2.55416 D45 -2.85517 0.00048 0.00000 -0.02854 -0.02846 -2.88363 D46 0.40412 -0.00427 0.00000 -0.15530 -0.15624 0.24788 D47 -1.16287 -0.00151 0.00000 0.00210 0.00222 -1.16065 D48 2.09642 -0.00627 0.00000 -0.12466 -0.12555 1.97086 D49 -1.16051 0.00031 0.00000 0.01285 0.01236 -1.14815 D50 0.78254 -0.00005 0.00000 0.03149 0.03210 0.81464 D51 2.87228 0.00012 0.00000 0.03041 0.02971 2.90199 D52 3.07443 0.00008 0.00000 0.00354 0.00324 3.07767 D53 -1.26570 -0.00028 0.00000 0.02218 0.02298 -1.24273 D54 0.82403 -0.00011 0.00000 0.02110 0.02059 0.84463 D55 0.93924 -0.00068 0.00000 -0.00240 -0.00218 0.93706 D56 2.88229 -0.00104 0.00000 0.01625 0.01756 2.89985 D57 -1.31116 -0.00086 0.00000 0.01517 0.01518 -1.29598 D58 -0.01514 0.00061 0.00000 0.00178 0.00183 -0.01332 D59 -3.04444 -0.00444 0.00000 -0.11694 -0.11790 3.12084 D60 3.00831 0.00571 0.00000 0.13088 0.12993 3.13824 D61 -0.02099 0.00067 0.00000 0.01216 0.01020 -0.01079 D62 0.10586 -0.00289 0.00000 -0.02940 -0.03005 0.07581 D63 -1.72413 -0.00169 0.00000 -0.09884 -0.09874 -1.82287 D64 1.85290 -0.00344 0.00000 -0.09583 -0.09594 1.75696 D65 1.85983 -0.00148 0.00000 0.05671 0.05596 1.91579 D66 0.02984 -0.00028 0.00000 -0.01273 -0.01273 0.01711 D67 -2.67631 -0.00203 0.00000 -0.00973 -0.00993 -2.68625 D68 -1.65830 -0.00019 0.00000 0.04164 0.04112 -1.61719 D69 2.79489 0.00100 0.00000 -0.02780 -0.02757 2.76732 D70 0.08874 -0.00074 0.00000 -0.02479 -0.02477 0.06397 D71 1.87784 0.00043 0.00000 0.04146 0.04190 1.91974 D72 -1.31727 0.00128 0.00000 0.06383 0.06421 -1.25306 D73 -0.02434 0.00027 0.00000 0.00034 0.00031 -0.02403 D74 3.06373 0.00111 0.00000 0.02271 0.02262 3.08635 D75 -2.82196 -0.00147 0.00000 0.01160 0.01151 -2.81045 D76 0.26612 -0.00062 0.00000 0.03397 0.03382 0.29994 D77 -1.96839 0.00053 0.00000 -0.01071 -0.01101 -1.97940 D78 1.20028 -0.00034 0.00000 -0.03126 -0.03155 1.16873 D79 -0.02632 0.00032 0.00000 0.02106 0.02117 -0.00515 D80 -3.14084 -0.00055 0.00000 0.00051 0.00063 -3.14021 D81 2.72149 0.00192 0.00000 0.01739 0.01735 2.73884 D82 -0.39303 0.00105 0.00000 -0.00317 -0.00319 -0.39622 D83 0.01064 -0.00010 0.00000 -0.02050 -0.02065 -0.01002 D84 3.13077 0.00058 0.00000 -0.00413 -0.00436 3.12641 D85 0.00742 0.00000 0.00000 0.01315 0.01316 0.02059 D86 -3.09165 -0.00066 0.00000 -0.00479 -0.00465 -3.09630 Item Value Threshold Converged? Maximum Force 0.019723 0.000450 NO RMS Force 0.003625 0.000300 NO Maximum Displacement 0.266595 0.001800 NO RMS Displacement 0.049581 0.001200 NO Predicted change in Energy=-1.099198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049597 -0.405773 -0.403838 2 1 0 -0.176154 -0.662195 -1.493422 3 6 0 0.786960 0.860892 -0.294274 4 1 0 0.996511 1.244504 -1.332798 5 6 0 -1.434565 -0.275179 0.168194 6 1 0 -1.993416 -1.220362 0.268593 7 6 0 0.105472 1.966714 0.431146 8 1 0 0.739003 2.801460 0.768259 9 6 0 -1.281576 2.092926 0.306317 10 6 0 -2.067173 0.919832 0.178977 11 6 0 -0.859229 -0.105995 2.295627 12 6 0 -0.013168 0.986393 2.410093 13 1 0 -1.764429 3.077839 0.315201 14 1 0 -3.161221 0.971202 0.097892 15 6 0 1.384026 0.448585 2.568019 16 6 0 -0.005406 -1.339422 2.404886 17 8 0 1.339465 -0.954890 2.550999 18 8 0 2.487015 0.949248 2.706186 19 8 0 -0.227306 -2.537917 2.420641 20 1 0 1.782331 0.633078 0.171787 21 1 0 0.492276 -1.270094 0.065095 22 1 0 -1.932590 -0.153638 2.482971 23 1 0 -0.257451 1.989358 2.762261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126482 0.000000 3 C 1.521931 2.164565 0.000000 4 H 2.163498 2.244202 1.126766 0.000000 5 C 1.504132 2.119988 2.537658 3.236131 0.000000 6 H 2.212273 2.592044 3.518370 4.192813 1.102617 7 C 2.519909 3.270236 1.487784 2.104052 2.732571 8 H 3.504575 4.236699 2.212934 2.627710 3.814470 9 C 2.874994 3.471558 2.481422 2.931927 2.377059 10 C 2.483448 2.979209 2.893702 3.431768 1.352169 11 C 2.834164 3.890096 3.217514 4.293377 2.210340 12 C 3.139691 4.240500 2.823040 3.885267 2.939055 13 H 3.948826 4.447650 3.434516 3.701325 3.372411 14 H 3.439477 3.756448 3.969143 4.405486 2.130669 15 C 3.408393 4.490357 2.952831 4.000004 3.771930 16 C 2.960167 3.960379 3.571372 4.653042 2.859703 17 O 3.310905 4.328986 3.420220 4.476475 3.719544 18 O 4.235886 5.227420 3.449747 4.315341 4.829018 19 O 3.543346 4.340604 4.466699 5.467425 3.413352 20 H 2.183236 2.878597 1.122442 1.804198 3.342659 21 H 1.122754 1.801476 2.181075 2.920884 2.170991 22 H 3.455851 4.376689 4.017252 5.009443 2.370863 23 H 3.975430 5.014796 3.421496 4.347037 3.639081 6 7 8 9 10 6 H 0.000000 7 C 3.819582 0.000000 8 H 4.887825 1.100821 0.000000 9 C 3.389103 1.398361 2.190467 0.000000 10 C 2.143340 2.424858 3.429635 1.417578 0.000000 11 C 2.576249 2.950095 3.652464 2.995160 2.644174 12 C 3.657481 2.211636 2.560439 2.694280 3.033355 13 H 4.304549 2.178204 2.559066 1.096941 2.183393 14 H 2.489149 3.431237 4.360159 2.198812 1.098252 15 C 4.413600 2.916444 3.031701 3.863236 4.223786 16 C 2.920635 3.852075 4.514377 4.220619 3.782828 17 O 4.048203 3.814746 4.201057 4.604089 4.554805 18 O 5.542862 3.447142 3.200281 4.611903 5.208481 19 O 3.080000 4.935639 5.672130 5.198708 4.512892 20 H 4.207241 2.158173 2.479152 3.396584 3.860176 21 H 2.494503 3.280326 4.139187 3.809809 3.370389 22 H 2.458673 3.586025 4.337078 3.195104 2.545356 23 H 4.419758 2.359305 2.372440 2.662934 3.330515 11 12 13 14 15 11 C 0.000000 12 C 1.386446 0.000000 13 H 3.857237 3.439424 0.000000 14 H 3.359994 3.905988 2.536961 0.000000 15 C 2.326790 1.505434 4.679844 5.199417 0.000000 16 C 1.504093 2.325834 5.193568 4.540967 2.270266 17 O 2.370674 2.370242 5.558404 5.475741 1.404285 18 O 3.532626 2.517929 5.321888 6.221435 1.219154 19 O 2.515791 3.530825 6.191312 5.130003 3.396662 20 H 3.469116 2.891135 4.310097 4.955654 2.436106 21 H 2.856040 3.293360 4.905079 4.286319 3.164444 22 H 1.090629 2.233643 3.894862 2.909192 3.371921 23 H 2.229436 1.090704 3.073090 4.070305 2.259681 16 17 18 19 20 16 C 0.000000 17 O 1.406376 0.000000 18 O 3.397198 2.228608 0.000000 19 O 1.218966 2.231085 4.428250 0.000000 20 H 3.474694 2.894551 2.649475 4.376208 0.000000 21 H 2.393139 2.645147 3.984949 2.770156 2.301672 22 H 2.264116 3.369418 4.560602 2.932007 4.445350 23 H 3.357383 3.356094 2.935484 4.540246 3.565215 21 22 23 21 H 0.000000 22 H 3.601746 0.000000 23 H 4.296606 2.734323 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.915577 -0.637883 1.468657 2 1 0 1.587834 -0.995097 2.298976 3 6 0 1.033656 0.875690 1.361754 4 1 0 1.815052 1.228061 2.093093 5 6 0 1.341238 -1.373519 0.227663 6 1 0 1.095230 -2.448194 0.209828 7 6 0 1.471770 1.348075 0.020706 8 1 0 1.326872 2.417005 -0.198838 9 6 0 2.365850 0.556866 -0.707320 10 6 0 2.279752 -0.853655 -0.595316 11 6 0 -0.315863 -0.723206 -1.082571 12 6 0 -0.294507 0.662565 -1.120203 13 1 0 3.118638 1.009758 -1.364191 14 1 0 2.948846 -1.513558 -1.163644 15 6 0 -1.424907 1.145716 -0.251243 16 6 0 -1.473704 -1.123651 -0.210020 17 8 0 -2.100637 0.035623 0.280829 18 8 0 -1.857545 2.240490 0.065981 19 8 0 -1.972268 -2.185945 0.119895 20 1 0 0.068845 1.365296 1.660589 21 1 0 -0.129785 -0.925624 1.760204 22 1 0 0.111075 -1.426630 -1.798384 23 1 0 0.107820 1.305654 -1.903914 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2286358 0.8651386 0.6634136 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 469.5461724584 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 -0.000576 0.005973 -0.016707 Ang= -2.03 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) = -0.462204292569E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007064584 0.000510674 0.003222157 2 1 -0.000191840 -0.000484434 0.000498775 3 6 -0.000971067 -0.000902128 0.001252523 4 1 0.001196341 0.000051354 -0.000143126 5 6 0.022913537 -0.034022447 -0.014048421 6 1 0.000304452 -0.000998632 -0.001308674 7 6 -0.021509236 0.001226023 -0.010047462 8 1 -0.001352110 0.001048897 -0.002805727 9 6 0.014708379 -0.001161567 -0.006573559 10 6 -0.005497987 0.033884043 -0.010287321 11 6 0.006929996 -0.010885686 0.011876614 12 6 0.009732863 -0.004097422 0.012631303 13 1 -0.000849739 0.000291899 0.007594487 14 1 -0.001772394 0.003577211 0.007059692 15 6 -0.007523362 0.006412819 -0.002157036 16 6 -0.007465087 0.005745178 -0.000196435 17 8 -0.000393918 -0.001126978 0.000097669 18 8 0.000698837 0.001701365 0.000403330 19 8 -0.001045711 -0.001100694 -0.000883635 20 1 0.000194952 -0.000361521 0.000215081 21 1 -0.000466840 0.000117431 0.000195409 22 1 -0.000108867 -0.000025646 0.002599116 23 1 -0.000466613 0.000600262 0.000805242 ------------------------------------------------------------------- Cartesian Forces: Max 0.034022447 RMS 0.008495656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032362809 RMS 0.003944021 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 --- -0.06489 -0.00718 0.00173 0.00269 0.00513 Eigenvalues --- 0.01156 0.01325 0.01521 0.01542 0.02152 Eigenvalues --- 0.02304 0.02349 0.02544 0.02716 0.02979 Eigenvalues --- 0.03172 0.03339 0.03488 0.03718 0.03810 Eigenvalues --- 0.04092 0.04499 0.04558 0.04916 0.05440 Eigenvalues --- 0.05630 0.06266 0.06904 0.07453 0.07956 Eigenvalues --- 0.08487 0.08823 0.09748 0.10926 0.12160 Eigenvalues --- 0.12583 0.14504 0.16546 0.18658 0.21771 Eigenvalues --- 0.22672 0.23603 0.27647 0.33046 0.37635 Eigenvalues --- 0.39238 0.40012 0.40183 0.40350 0.40591 Eigenvalues --- 0.42309 0.42383 0.42908 0.44253 0.44684 Eigenvalues --- 0.49989 0.50816 0.78127 0.93202 0.95152 Eigenvalues --- 0.96704 1.44324 1.47017 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D44 D29 1 -0.57799 -0.50732 -0.23860 0.18638 -0.17925 D48 R12 D33 D67 D43 1 0.13767 0.12923 -0.12265 0.11568 0.10968 RFO step: Lambda0=3.286765777D-03 Lambda=-1.58252053D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.04137901 RMS(Int)= 0.00201356 Iteration 2 RMS(Cart)= 0.00209914 RMS(Int)= 0.00088443 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00088441 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12874 -0.00035 0.00000 -0.00140 -0.00140 2.12734 R2 2.87603 0.00111 0.00000 -0.00905 -0.00943 2.86660 R3 2.84240 -0.01043 0.00000 -0.00668 -0.00706 2.83534 R4 2.12170 -0.00023 0.00000 0.00079 0.00079 2.12248 R5 2.12928 0.00037 0.00000 -0.00059 -0.00059 2.12869 R6 2.81150 0.00304 0.00000 0.00952 0.00962 2.82112 R7 2.12111 0.00034 0.00000 0.00116 0.00116 2.12226 R8 2.08364 0.00058 0.00000 -0.00154 -0.00154 2.08210 R9 2.55523 0.03236 0.00000 0.12447 0.12427 2.67950 R10 4.17694 0.01223 0.00000 -0.08283 -0.08258 4.09436 R11 2.08025 -0.00084 0.00000 0.00289 0.00289 2.08314 R12 2.64252 -0.01684 0.00000 0.00254 0.00252 2.64504 R13 4.17939 0.01234 0.00000 -0.16154 -0.16143 4.01795 R14 2.67883 -0.00740 0.00000 -0.11121 -0.11144 2.56739 R15 2.07292 0.00070 0.00000 0.00290 0.00290 2.07582 R16 2.07539 0.00141 0.00000 -0.00180 -0.00180 2.07360 R17 2.62000 0.00310 0.00000 0.02741 0.02874 2.64875 R18 2.84232 -0.00995 0.00000 -0.02796 -0.02772 2.81461 R19 2.06099 0.00055 0.00000 0.00643 0.00643 2.06741 R20 2.84486 -0.00956 0.00000 -0.02730 -0.02710 2.81775 R21 2.06113 0.00092 0.00000 0.00604 0.00604 2.06717 R22 2.65371 0.00341 0.00000 0.01580 0.01518 2.66890 R23 2.30387 0.00138 0.00000 0.00388 0.00388 2.30775 R24 2.65766 0.00163 0.00000 0.01118 0.01058 2.66825 R25 2.30351 0.00126 0.00000 0.00379 0.00379 2.30730 A1 1.89741 -0.00031 0.00000 0.01046 0.01035 1.90776 A2 1.85893 0.00130 0.00000 0.01581 0.01599 1.87493 A3 1.85769 -0.00036 0.00000 -0.00648 -0.00646 1.85122 A4 1.98940 -0.00195 0.00000 -0.00983 -0.01008 1.97932 A5 1.92341 0.00202 0.00000 -0.00212 -0.00199 1.92142 A6 1.93092 -0.00064 0.00000 -0.00665 -0.00677 1.92415 A7 1.89571 -0.00013 0.00000 0.01138 0.01100 1.90671 A8 1.98442 0.00233 0.00000 -0.00039 -0.00005 1.98437 A9 1.92667 -0.00124 0.00000 -0.00795 -0.00784 1.91883 A10 1.85619 -0.00124 0.00000 0.00677 0.00651 1.86270 A11 1.86177 0.00009 0.00000 -0.00566 -0.00556 1.85621 A12 1.93328 0.00006 0.00000 -0.00351 -0.00358 1.92970 A13 2.01185 0.00031 0.00000 0.00556 0.00513 2.01698 A14 2.10662 -0.00317 0.00000 -0.02438 -0.02356 2.08306 A15 1.70421 0.00311 0.00000 -0.01153 -0.01175 1.69246 A16 2.11734 0.00310 0.00000 0.00359 0.00202 2.11936 A17 1.68092 -0.00089 0.00000 0.04420 0.04445 1.72537 A18 1.61727 -0.00279 0.00000 0.01363 0.01301 1.63028 A19 2.03680 0.00015 0.00000 -0.00514 -0.00616 2.03063 A20 2.06907 0.00356 0.00000 0.00963 0.00949 2.07856 A21 1.70258 -0.00198 0.00000 0.00162 0.00119 1.70377 A22 2.12910 -0.00397 0.00000 -0.02815 -0.02991 2.09919 A23 1.66390 -0.00101 0.00000 0.04439 0.04517 1.70907 A24 1.63752 0.00355 0.00000 0.02452 0.02489 1.66241 A25 2.07490 0.00196 0.00000 0.00005 -0.00020 2.07471 A26 2.11407 -0.00118 0.00000 -0.05507 -0.05752 2.05654 A27 2.09417 -0.00080 0.00000 0.05398 0.05043 2.14460 A28 2.06326 -0.00214 0.00000 0.00785 0.00731 2.07056 A29 2.10227 0.00508 0.00000 -0.01788 -0.02084 2.08143 A30 2.11763 -0.00296 0.00000 0.00925 0.00627 2.12390 A31 1.87403 -0.00202 0.00000 -0.00578 -0.00618 1.86785 A32 1.72633 -0.00257 0.00000 0.06520 0.06477 1.79111 A33 1.47647 0.00363 0.00000 0.02592 0.02611 1.50258 A34 1.86890 0.00295 0.00000 0.00726 0.00672 1.87562 A35 2.24057 -0.00186 0.00000 -0.04095 -0.04129 2.19928 A36 2.10642 -0.00104 0.00000 0.00139 -0.00168 2.10474 A37 1.88400 -0.00110 0.00000 0.01035 0.01012 1.89411 A38 1.77464 0.00096 0.00000 0.05360 0.05290 1.82753 A39 1.46392 -0.00019 0.00000 -0.00276 -0.00233 1.46159 A40 1.86873 -0.00017 0.00000 -0.00333 -0.00388 1.86485 A41 2.23256 0.00085 0.00000 -0.01641 -0.01660 2.21596 A42 2.09728 -0.00050 0.00000 -0.00539 -0.00646 2.09083 A43 1.90320 -0.00104 0.00000 0.00061 0.00118 1.90438 A44 2.35301 -0.00092 0.00000 -0.00393 -0.00423 2.34877 A45 2.02696 0.00196 0.00000 0.00337 0.00307 2.03003 A46 1.90305 -0.00227 0.00000 -0.00432 -0.00375 1.89930 A47 2.35164 0.00008 0.00000 -0.00089 -0.00129 2.35035 A48 2.02814 0.00220 0.00000 0.00578 0.00538 2.03352 A49 1.88060 0.00054 0.00000 -0.00022 -0.00050 1.88009 D1 0.06771 -0.00096 0.00000 0.00096 0.00091 0.06862 D2 2.13040 -0.00117 0.00000 0.01693 0.01665 2.14705 D3 -1.96779 -0.00029 0.00000 0.00560 0.00566 -1.96213 D4 -2.00270 -0.00115 0.00000 -0.02005 -0.02008 -2.02278 D5 0.05999 -0.00136 0.00000 -0.00408 -0.00434 0.05565 D6 2.24498 -0.00048 0.00000 -0.01540 -0.01533 2.22965 D7 2.09746 -0.00044 0.00000 -0.00199 -0.00202 2.09544 D8 -2.12304 -0.00064 0.00000 0.01399 0.01372 -2.10932 D9 0.06195 0.00023 0.00000 0.00266 0.00273 0.06468 D10 1.23548 -0.00057 0.00000 -0.05786 -0.05789 1.17759 D11 -1.58444 -0.00199 0.00000 -0.00882 -0.00915 -1.59358 D12 2.99335 0.00007 0.00000 -0.01256 -0.01244 2.98090 D13 -2.95548 -0.00124 0.00000 -0.03989 -0.04010 -2.99558 D14 0.50778 -0.00266 0.00000 0.00915 0.00865 0.51643 D15 -1.19762 -0.00060 0.00000 0.00542 0.00535 -1.19227 D16 -0.77645 -0.00055 0.00000 -0.05563 -0.05565 -0.83210 D17 2.68681 -0.00197 0.00000 -0.00659 -0.00691 2.67991 D18 0.98141 0.00010 0.00000 -0.01032 -0.01020 0.97121 D19 2.87390 -0.00026 0.00000 0.06181 0.06266 2.93657 D20 -0.58942 -0.00185 0.00000 -0.01997 -0.01992 -0.60934 D21 1.13061 0.00191 0.00000 0.01144 0.01189 1.14249 D22 -1.32398 0.00011 0.00000 0.08022 0.08074 -1.24324 D23 1.49588 -0.00148 0.00000 -0.00156 -0.00185 1.49404 D24 -3.06727 0.00228 0.00000 0.02985 0.02996 -3.03731 D25 0.69245 -0.00045 0.00000 0.07554 0.07598 0.76843 D26 -2.77088 -0.00203 0.00000 -0.00624 -0.00660 -2.77748 D27 -1.05085 0.00172 0.00000 0.02517 0.02520 -1.02565 D28 -0.55072 -0.00014 0.00000 -0.02728 -0.02715 -0.57787 D29 2.59823 0.00303 0.00000 0.09239 0.09269 2.69093 D30 2.93210 -0.00104 0.00000 0.02482 0.02436 2.95646 D31 -0.20213 0.00213 0.00000 0.14449 0.14420 -0.05793 D32 1.20358 0.00130 0.00000 -0.03631 -0.03681 1.16677 D33 -1.93065 0.00447 0.00000 0.08336 0.08303 -1.84762 D34 1.01160 0.00025 0.00000 0.03386 0.03391 1.04550 D35 -0.92808 -0.00135 0.00000 0.00181 0.00194 -0.92614 D36 -3.02720 -0.00080 0.00000 -0.00170 -0.00196 -3.02916 D37 3.04712 0.00098 0.00000 0.04645 0.04609 3.09321 D38 1.10744 -0.00062 0.00000 0.01440 0.01412 1.12156 D39 -0.99168 -0.00007 0.00000 0.01090 0.01022 -0.98146 D40 -1.10830 0.00357 0.00000 0.05773 0.05715 -1.05116 D41 -3.04798 0.00197 0.00000 0.02568 0.02518 -3.02280 D42 1.13608 0.00252 0.00000 0.02217 0.02128 1.15737 D43 0.59752 -0.00140 0.00000 0.00829 0.00788 0.60539 D44 -2.55416 -0.00337 0.00000 -0.11053 -0.10811 -2.66226 D45 -2.88363 -0.00218 0.00000 -0.07308 -0.07305 -2.95668 D46 0.24788 -0.00415 0.00000 -0.19190 -0.18903 0.05885 D47 -1.16065 -0.00175 0.00000 -0.00910 -0.00967 -1.17032 D48 1.97086 -0.00372 0.00000 -0.12793 -0.12565 1.84521 D49 -1.14815 0.00013 0.00000 0.01802 0.01802 -1.13013 D50 0.81464 -0.00003 0.00000 0.04138 0.04192 0.85656 D51 2.90199 -0.00057 0.00000 0.03507 0.03520 2.93720 D52 3.07767 0.00053 0.00000 0.01415 0.01452 3.09220 D53 -1.24273 0.00037 0.00000 0.03751 0.03842 -1.20430 D54 0.84463 -0.00018 0.00000 0.03120 0.03171 0.87633 D55 0.93706 0.00414 0.00000 0.03274 0.03288 0.96994 D56 2.89985 0.00398 0.00000 0.05610 0.05678 2.95663 D57 -1.29598 0.00344 0.00000 0.04979 0.05007 -1.24592 D58 -0.01332 0.00077 0.00000 0.01661 0.01636 0.00304 D59 3.12084 -0.00239 0.00000 -0.10429 -0.10665 3.01420 D60 3.13824 0.00273 0.00000 0.13468 0.13918 -3.00577 D61 -0.01079 -0.00044 0.00000 0.01379 0.01617 0.00538 D62 0.07581 0.00312 0.00000 -0.02355 -0.02373 0.05208 D63 -1.82287 0.00258 0.00000 -0.08753 -0.08703 -1.90990 D64 1.75696 0.00231 0.00000 -0.02551 -0.02555 1.73141 D65 1.91579 0.00062 0.00000 0.05033 0.04965 1.96544 D66 0.01711 0.00008 0.00000 -0.01365 -0.01365 0.00346 D67 -2.68625 -0.00019 0.00000 0.04837 0.04783 -2.63842 D68 -1.61719 0.00072 0.00000 -0.03658 -0.03629 -1.65348 D69 2.76732 0.00017 0.00000 -0.10055 -0.09960 2.66773 D70 0.06397 -0.00010 0.00000 -0.03854 -0.03812 0.02585 D71 1.91974 -0.00210 0.00000 0.02402 0.02461 1.94435 D72 -1.25306 -0.00146 0.00000 0.04893 0.04927 -1.20379 D73 -0.02403 0.00025 0.00000 0.00268 0.00248 -0.02155 D74 3.08635 0.00089 0.00000 0.02759 0.02714 3.11349 D75 -2.81045 0.00048 0.00000 0.09313 0.09369 -2.71676 D76 0.29994 0.00113 0.00000 0.11803 0.11835 0.41829 D77 -1.97940 0.00059 0.00000 -0.01195 -0.01210 -1.99150 D78 1.16873 0.00064 0.00000 -0.02111 -0.02133 1.14740 D79 -0.00515 -0.00028 0.00000 0.02092 0.02089 0.01574 D80 -3.14021 -0.00023 0.00000 0.01176 0.01166 -3.12855 D81 2.73884 0.00036 0.00000 -0.03871 -0.03843 2.70041 D82 -0.39622 0.00041 0.00000 -0.04787 -0.04766 -0.44387 D83 -0.01002 0.00046 0.00000 -0.01894 -0.01916 -0.02918 D84 3.12641 0.00041 0.00000 -0.01173 -0.01186 3.11456 D85 0.02059 -0.00044 0.00000 0.01050 0.01064 0.03122 D86 -3.09630 -0.00092 0.00000 -0.00912 -0.00887 -3.10516 Item Value Threshold Converged? Maximum Force 0.032363 0.000450 NO RMS Force 0.003944 0.000300 NO Maximum Displacement 0.234071 0.001800 NO RMS Displacement 0.041451 0.001200 NO Predicted change in Energy=-7.429469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057429 -0.425885 -0.419624 2 1 0 -0.172158 -0.689844 -1.507952 3 6 0 0.776553 0.835046 -0.294581 4 1 0 1.009870 1.229475 -1.323601 5 6 0 -1.435722 -0.288521 0.157115 6 1 0 -2.021403 -1.219894 0.216183 7 6 0 0.090822 1.937247 0.442710 8 1 0 0.718553 2.795054 0.734767 9 6 0 -1.293471 2.090755 0.303743 10 6 0 -2.065135 0.982054 0.158380 11 6 0 -0.837837 -0.138155 2.234197 12 6 0 -0.008577 0.986720 2.342023 13 1 0 -1.714082 3.096449 0.439066 14 1 0 -3.161011 1.037660 0.164110 15 6 0 1.373462 0.482994 2.586113 16 6 0 0.018243 -1.343553 2.414559 17 8 0 1.355235 -0.929140 2.600001 18 8 0 2.459553 1.012117 2.764403 19 8 0 -0.187866 -2.546744 2.439464 20 1 0 1.764048 0.595282 0.183557 21 1 0 0.478175 -1.291350 0.055359 22 1 0 -1.906293 -0.174229 2.466574 23 1 0 -0.293754 1.983029 2.692245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125741 0.000000 3 C 1.516940 2.167398 0.000000 4 H 2.167144 2.261628 1.126452 0.000000 5 C 1.500396 2.128403 2.522022 3.236935 0.000000 6 H 2.211764 2.583274 3.508877 4.190341 1.101802 7 C 2.519919 3.282658 1.492873 2.113160 2.714027 8 H 3.508448 4.238828 2.214622 2.602456 3.805656 9 C 2.895606 3.503043 2.493951 2.948801 2.388030 10 C 2.519378 3.025767 2.881315 3.422446 1.417930 11 C 2.781113 3.840724 3.154059 4.235842 2.166643 12 C 3.102343 4.202372 2.755197 3.812212 2.904618 13 H 3.986061 4.528180 3.443173 3.743326 3.408079 14 H 3.480651 3.835792 3.969365 4.432417 2.176104 15 C 3.450792 4.530547 2.962877 3.996911 3.792991 16 C 2.980006 3.981165 3.558197 4.645173 2.884988 17 O 3.371502 4.389245 3.438871 4.491498 3.763977 18 O 4.305935 5.298640 3.495887 4.342879 4.864440 19 O 3.562225 4.362386 4.454393 5.463979 3.444681 20 H 2.173566 2.874308 1.123054 1.800698 3.319689 21 H 1.123170 1.796854 2.175557 2.922121 2.163104 22 H 3.436826 4.366914 3.979985 4.983956 2.359683 23 H 3.942391 4.980029 3.374100 4.288857 3.590392 6 7 8 9 10 6 H 0.000000 7 C 3.805305 0.000000 8 H 4.888363 1.102350 0.000000 9 C 3.390862 1.399694 2.174870 0.000000 10 C 2.203141 2.375160 3.371662 1.358606 0.000000 11 C 2.577473 2.894671 3.643398 2.983671 2.658974 12 C 3.666035 2.126210 2.526274 2.650364 2.999625 13 H 4.333006 2.145096 2.469005 1.098474 2.161640 14 H 2.529420 3.385453 4.297103 2.148537 1.097301 15 C 4.476774 2.890362 3.033482 3.860912 4.238738 16 C 3.001384 3.828460 4.521084 4.239176 3.852176 17 O 4.143527 3.803790 4.213560 4.626901 4.616612 18 O 5.617319 3.443401 3.213934 4.615571 5.221596 19 O 3.172596 4.916388 5.679999 5.223989 4.602163 20 H 4.198282 2.160490 2.497177 3.405776 3.848749 21 H 2.505766 3.274740 4.149467 3.826102 3.412830 22 H 2.484135 3.541585 4.324999 3.191166 2.586500 23 H 4.401633 2.282630 2.348589 2.591521 3.249648 11 12 13 14 15 11 C 0.000000 12 C 1.401657 0.000000 13 H 3.801705 3.313751 0.000000 14 H 3.326399 3.831937 2.531367 0.000000 15 C 2.323686 1.491091 4.579616 5.170609 0.000000 16 C 1.489426 2.331556 5.159180 4.565342 2.280861 17 O 2.359881 2.365810 5.504154 5.495302 1.412320 18 O 3.532284 2.504140 5.212567 6.192973 1.221209 19 O 2.503178 3.539351 6.178718 5.183124 3.411534 20 H 3.393061 2.820354 4.291679 4.944925 2.436687 21 H 2.794473 3.264255 4.919959 4.322012 3.217849 22 H 1.094029 2.228148 3.852930 2.888656 3.347092 23 H 2.237243 1.093898 2.886841 3.937811 2.245212 16 17 18 19 20 16 C 0.000000 17 O 1.411976 0.000000 18 O 3.410509 2.239425 0.000000 19 O 1.220971 2.241334 4.447461 0.000000 20 H 3.432825 2.886207 2.705225 4.332599 0.000000 21 H 2.404181 2.715812 4.070717 2.775532 2.286763 22 H 2.252524 3.350412 4.533953 2.929599 4.390413 23 H 3.352701 3.347896 2.920372 4.538057 3.529010 21 22 23 21 H 0.000000 22 H 3.570379 0.000000 23 H 4.274412 2.702772 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.932409 -0.702876 1.460188 2 1 0 1.600275 -1.078793 2.284769 3 6 0 1.023234 0.809785 1.391513 4 1 0 1.789951 1.169823 2.134083 5 6 0 1.357158 -1.383658 0.192390 6 1 0 1.171081 -2.468808 0.150067 7 6 0 1.444058 1.325509 0.055246 8 1 0 1.332946 2.410068 -0.107728 9 6 0 2.364789 0.589235 -0.699273 10 6 0 2.329706 -0.767406 -0.635202 11 6 0 -0.298697 -0.713215 -1.033577 12 6 0 -0.261359 0.687914 -1.042841 13 1 0 3.001572 1.136464 -1.407577 14 1 0 2.947415 -1.391730 -1.293021 15 6 0 -1.426344 1.156612 -0.238798 16 6 0 -1.484657 -1.123490 -0.231353 17 8 0 -2.128607 0.035162 0.254988 18 8 0 -1.872388 2.251837 0.065963 19 8 0 -1.988578 -2.194104 0.069677 20 1 0 0.044930 1.266653 1.700450 21 1 0 -0.110228 -1.014528 1.738204 22 1 0 0.105035 -1.372538 -1.807652 23 1 0 0.151818 1.329764 -1.826376 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2359608 0.8601519 0.6586272 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 469.5550864018 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.012799 0.001305 -0.002225 Ang= -1.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.468304855621E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010061483 -0.000430983 -0.000364591 2 1 -0.000140698 0.000240443 -0.000219599 3 6 0.001232928 0.005133692 -0.002439014 4 1 0.000555642 -0.000599741 -0.000551689 5 6 0.008411292 0.011110988 0.005576577 6 1 -0.000817954 0.002285449 -0.000127118 7 6 0.010818525 -0.010016826 0.004012802 8 1 0.000385115 -0.000045492 -0.001453792 9 6 0.017463258 0.029412423 0.001720064 10 6 -0.013279218 -0.043202709 -0.006386675 11 6 -0.015306985 -0.011503023 -0.008906442 12 6 0.008687732 0.016318477 -0.002439596 13 1 -0.004371172 0.000852937 0.000543831 14 1 -0.002380446 0.000185056 0.000689777 15 6 0.001684172 -0.000952586 -0.001715279 16 6 0.000537333 0.001188479 -0.000182657 17 8 -0.002495821 0.002159308 0.000364848 18 8 -0.002005314 -0.001761873 -0.000189517 19 8 0.001335978 0.002144013 -0.000333820 20 1 0.000263703 0.000545598 0.000560207 21 1 -0.000450225 -0.000427992 0.000370093 22 1 0.001060997 -0.000767599 0.004318296 23 1 -0.001127359 -0.001868041 0.007153294 ------------------------------------------------------------------- Cartesian Forces: Max 0.043202709 RMS 0.008332421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031249716 RMS 0.003445842 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 --- -0.07045 -0.00833 0.00227 0.00287 0.00510 Eigenvalues --- 0.01147 0.01304 0.01470 0.01566 0.02019 Eigenvalues --- 0.02221 0.02423 0.02540 0.02775 0.03029 Eigenvalues --- 0.03200 0.03343 0.03544 0.03746 0.03817 Eigenvalues --- 0.04064 0.04425 0.04622 0.04970 0.05515 Eigenvalues --- 0.05781 0.06270 0.06916 0.07573 0.07957 Eigenvalues --- 0.08506 0.08835 0.09794 0.10965 0.12253 Eigenvalues --- 0.12585 0.14468 0.16551 0.18579 0.21761 Eigenvalues --- 0.22858 0.23713 0.29139 0.33966 0.38474 Eigenvalues --- 0.39297 0.40011 0.40187 0.40566 0.40761 Eigenvalues --- 0.42328 0.42391 0.43598 0.44348 0.45704 Eigenvalues --- 0.50000 0.50828 0.78056 0.93621 0.95147 Eigenvalues --- 0.96701 1.44310 1.47012 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D29 D44 1 0.59284 0.52936 0.20151 0.15131 -0.15050 R12 D67 D69 D43 D28 1 -0.12933 -0.12786 0.10770 -0.10748 0.10339 RFO step: Lambda0=8.269710503D-06 Lambda=-1.67616721D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.701 Iteration 1 RMS(Cart)= 0.05768750 RMS(Int)= 0.00343543 Iteration 2 RMS(Cart)= 0.00294470 RMS(Int)= 0.00155156 Iteration 3 RMS(Cart)= 0.00000858 RMS(Int)= 0.00155153 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12734 0.00017 0.00000 0.00061 0.00061 2.12796 R2 2.86660 0.00588 0.00000 -0.00195 -0.00272 2.86388 R3 2.83534 -0.00509 0.00000 -0.04187 -0.04186 2.79347 R4 2.12248 0.00027 0.00000 0.00532 0.00532 2.12780 R5 2.12869 0.00041 0.00000 -0.00097 -0.00097 2.12772 R6 2.82112 -0.00140 0.00000 0.00061 -0.00008 2.82104 R7 2.12226 0.00035 0.00000 0.00273 0.00273 2.12499 R8 2.08210 -0.00150 0.00000 0.00351 0.00351 2.08562 R9 2.67950 -0.01592 0.00000 -0.05066 -0.05006 2.62944 R10 4.09436 -0.00386 0.00000 -0.06528 -0.06571 4.02865 R11 2.08314 -0.00020 0.00000 0.00659 0.00659 2.08973 R12 2.64504 0.00453 0.00000 -0.02963 -0.02921 2.61582 R13 4.01795 -0.00073 0.00000 -0.03011 -0.02987 3.98809 R14 2.56739 0.03125 0.00000 0.14641 0.14756 2.71495 R15 2.07582 0.00252 0.00000 -0.00468 -0.00468 2.07114 R16 2.07360 0.00239 0.00000 -0.00357 -0.00357 2.07002 R17 2.64875 0.01406 0.00000 0.02361 0.02354 2.67229 R18 2.81461 -0.00231 0.00000 0.00062 0.00079 2.81540 R19 2.06741 -0.00009 0.00000 0.00400 0.00400 2.07142 R20 2.81775 -0.00145 0.00000 -0.00264 -0.00267 2.81509 R21 2.06717 0.00088 0.00000 0.00570 0.00570 2.07287 R22 2.66890 -0.00236 0.00000 0.00038 0.00011 2.66901 R23 2.30775 -0.00257 0.00000 -0.00267 -0.00267 2.30508 R24 2.66825 -0.00140 0.00000 -0.00320 -0.00335 2.66490 R25 2.30730 -0.00235 0.00000 -0.00230 -0.00230 2.30500 A1 1.90776 -0.00033 0.00000 0.00975 0.00964 1.91740 A2 1.87493 -0.00150 0.00000 0.01584 0.01558 1.89051 A3 1.85122 0.00081 0.00000 -0.00731 -0.00712 1.84410 A4 1.97932 0.00454 0.00000 0.00784 0.00817 1.98748 A5 1.92142 -0.00201 0.00000 -0.01434 -0.01475 1.90666 A6 1.92415 -0.00172 0.00000 -0.01175 -0.01196 1.91219 A7 1.90671 0.00019 0.00000 0.01596 0.01704 1.92375 A8 1.98437 -0.00072 0.00000 -0.01081 -0.01135 1.97302 A9 1.91883 0.00031 0.00000 -0.00605 -0.00697 1.91185 A10 1.86270 0.00123 0.00000 0.01495 0.01499 1.87769 A11 1.85621 -0.00022 0.00000 -0.00596 -0.00595 1.85026 A12 1.92970 -0.00074 0.00000 -0.00675 -0.00663 1.92307 A13 2.01698 0.00066 0.00000 -0.00373 -0.00438 2.01260 A14 2.08306 0.00162 0.00000 0.02508 0.02489 2.10795 A15 1.69246 0.00056 0.00000 0.02714 0.02670 1.71916 A16 2.11936 -0.00281 0.00000 -0.03219 -0.03200 2.08736 A17 1.72537 -0.00038 0.00000 0.01416 0.01445 1.73982 A18 1.63028 0.00122 0.00000 -0.01098 -0.01068 1.61960 A19 2.03063 0.00057 0.00000 -0.03364 -0.03619 1.99445 A20 2.07856 -0.00144 0.00000 0.02847 0.02986 2.10841 A21 1.70377 0.00167 0.00000 0.05210 0.05229 1.75606 A22 2.09919 0.00052 0.00000 -0.01968 -0.01981 2.07938 A23 1.70907 0.00040 0.00000 0.04954 0.05042 1.75949 A24 1.66241 -0.00116 0.00000 -0.03848 -0.04016 1.62224 A25 2.07471 -0.00459 0.00000 -0.03812 -0.03914 2.03557 A26 2.05654 0.00599 0.00000 0.10030 0.09336 2.14990 A27 2.14460 -0.00145 0.00000 -0.07940 -0.08147 2.06313 A28 2.07056 -0.00075 0.00000 -0.01959 -0.02038 2.05019 A29 2.08143 0.00046 0.00000 0.02263 0.01864 2.10007 A30 2.12390 0.00028 0.00000 -0.01980 -0.02448 2.09943 A31 1.86785 0.00112 0.00000 0.01824 0.01736 1.88521 A32 1.79111 -0.00102 0.00000 0.00738 0.00798 1.79908 A33 1.50258 0.00151 0.00000 0.07349 0.07473 1.57731 A34 1.87562 -0.00309 0.00000 -0.00999 -0.01019 1.86544 A35 2.19928 0.00189 0.00000 -0.03014 -0.03319 2.16610 A36 2.10474 0.00051 0.00000 -0.01018 -0.01315 2.09158 A37 1.89411 -0.00093 0.00000 -0.02143 -0.02243 1.87168 A38 1.82753 -0.00201 0.00000 -0.03970 -0.03975 1.78778 A39 1.46159 0.00414 0.00000 0.10543 0.10634 1.56794 A40 1.86485 -0.00097 0.00000 0.00364 0.00368 1.86854 A41 2.21596 0.00002 0.00000 -0.01924 -0.02092 2.19504 A42 2.09083 0.00022 0.00000 -0.01231 -0.01234 2.07849 A43 1.90438 -0.00027 0.00000 -0.00328 -0.00322 1.90116 A44 2.34877 0.00096 0.00000 0.00530 0.00527 2.35404 A45 2.03003 -0.00070 0.00000 -0.00202 -0.00205 2.02798 A46 1.89930 0.00111 0.00000 0.00457 0.00472 1.90401 A47 2.35035 0.00048 0.00000 0.00176 0.00137 2.35172 A48 2.03352 -0.00160 0.00000 -0.00612 -0.00651 2.02701 A49 1.88009 0.00322 0.00000 0.00526 0.00518 1.88527 D1 0.06862 0.00014 0.00000 -0.00078 -0.00082 0.06780 D2 2.14705 0.00137 0.00000 0.02232 0.02276 2.16981 D3 -1.96213 0.00011 0.00000 0.00063 0.00056 -1.96157 D4 -2.02278 -0.00068 0.00000 -0.03284 -0.03328 -2.05606 D5 0.05565 0.00055 0.00000 -0.00973 -0.00970 0.04595 D6 2.22965 -0.00071 0.00000 -0.03142 -0.03190 2.19775 D7 2.09544 -0.00021 0.00000 -0.01213 -0.01229 2.08315 D8 -2.10932 0.00102 0.00000 0.01098 0.01128 -2.09803 D9 0.06468 -0.00024 0.00000 -0.01071 -0.01091 0.05377 D10 1.17759 -0.00052 0.00000 -0.03900 -0.03934 1.13825 D11 -1.59358 0.00157 0.00000 -0.00158 -0.00098 -1.59456 D12 2.98090 -0.00051 0.00000 -0.00970 -0.01002 2.97088 D13 -2.99558 0.00087 0.00000 -0.01089 -0.01066 -3.00624 D14 0.51643 0.00296 0.00000 0.02654 0.02770 0.54413 D15 -1.19227 0.00088 0.00000 0.01841 0.01865 -1.17362 D16 -0.83210 0.00025 0.00000 -0.03302 -0.03319 -0.86529 D17 2.67991 0.00234 0.00000 0.00441 0.00518 2.68508 D18 0.97121 0.00026 0.00000 -0.00372 -0.00387 0.96733 D19 2.93657 -0.00007 0.00000 0.06255 0.06021 2.99677 D20 -0.60934 -0.00085 0.00000 -0.00628 -0.00727 -0.61661 D21 1.14249 -0.00157 0.00000 -0.01374 -0.01479 1.12770 D22 -1.24324 0.00058 0.00000 0.08619 0.08490 -1.15834 D23 1.49404 -0.00020 0.00000 0.01736 0.01742 1.51146 D24 -3.03731 -0.00092 0.00000 0.00990 0.00990 -3.02741 D25 0.76843 0.00063 0.00000 0.08402 0.08275 0.85118 D26 -2.77748 -0.00015 0.00000 0.01518 0.01528 -2.76221 D27 -1.02565 -0.00087 0.00000 0.00773 0.00776 -1.01789 D28 -0.57787 -0.00074 0.00000 -0.02116 -0.02226 -0.60013 D29 2.69093 -0.00068 0.00000 0.12594 0.12486 2.81579 D30 2.95646 0.00066 0.00000 0.01135 0.01102 2.96748 D31 -0.05793 0.00071 0.00000 0.15844 0.15814 0.10020 D32 1.16677 0.00089 0.00000 0.00788 0.00662 1.17340 D33 -1.84762 0.00094 0.00000 0.15498 0.15374 -1.69388 D34 1.04550 -0.00248 0.00000 0.04255 0.04257 1.08807 D35 -0.92614 0.00097 0.00000 0.04369 0.04381 -0.88233 D36 -3.02916 0.00017 0.00000 0.03760 0.03813 -2.99103 D37 3.09321 -0.00175 0.00000 0.04825 0.04825 3.14146 D38 1.12156 0.00170 0.00000 0.04939 0.04950 1.17106 D39 -0.98146 0.00090 0.00000 0.04331 0.04381 -0.93764 D40 -1.05116 -0.00443 0.00000 0.01518 0.01537 -1.03578 D41 -3.02280 -0.00098 0.00000 0.01632 0.01662 -3.00618 D42 1.15737 -0.00178 0.00000 0.01023 0.01093 1.16830 D43 0.60539 0.00044 0.00000 -0.00583 -0.00498 0.60042 D44 -2.66226 -0.00001 0.00000 -0.15899 -0.16394 -2.82621 D45 -2.95668 -0.00038 0.00000 -0.08007 -0.07871 -3.03539 D46 0.05885 -0.00083 0.00000 -0.23323 -0.23768 -0.17883 D47 -1.17032 -0.00052 0.00000 -0.04981 -0.04805 -1.21836 D48 1.84521 -0.00097 0.00000 -0.20296 -0.20701 1.63820 D49 -1.13013 0.00281 0.00000 0.07265 0.07204 -1.05809 D50 0.85656 0.00032 0.00000 0.04834 0.04913 0.90569 D51 2.93720 0.00149 0.00000 0.06002 0.05967 2.99686 D52 3.09220 0.00174 0.00000 0.08433 0.08231 -3.10868 D53 -1.20430 -0.00074 0.00000 0.06002 0.05941 -1.14490 D54 0.87633 0.00043 0.00000 0.07170 0.06994 0.94627 D55 0.96994 0.00139 0.00000 0.10344 0.10296 1.07290 D56 2.95663 -0.00109 0.00000 0.07913 0.08005 3.03668 D57 -1.24592 0.00008 0.00000 0.09081 0.09059 -1.15533 D58 0.00304 -0.00007 0.00000 0.01378 0.01413 0.01717 D59 3.01420 -0.00011 0.00000 -0.13383 -0.12965 2.88455 D60 -3.00577 -0.00014 0.00000 0.16127 0.15169 -2.85408 D61 0.00538 -0.00018 0.00000 0.01366 0.00791 0.01329 D62 0.05208 -0.00083 0.00000 -0.06423 -0.06441 -0.01233 D63 -1.90990 0.00240 0.00000 -0.01026 -0.01060 -1.92050 D64 1.73141 0.00391 0.00000 0.04985 0.04870 1.78011 D65 1.96544 -0.00283 0.00000 -0.05213 -0.05219 1.91325 D66 0.00346 0.00039 0.00000 0.00184 0.00162 0.00508 D67 -2.63842 0.00190 0.00000 0.06194 0.06092 -2.57750 D68 -1.65348 -0.00443 0.00000 -0.16173 -0.16020 -1.81368 D69 2.66773 -0.00120 0.00000 -0.10776 -0.10639 2.56134 D70 0.02585 0.00031 0.00000 -0.04766 -0.04709 -0.02124 D71 1.94435 -0.00049 0.00000 0.02175 0.02116 1.96551 D72 -1.20379 -0.00037 0.00000 0.06274 0.06214 -1.14165 D73 -0.02155 -0.00014 0.00000 0.00198 0.00224 -0.01931 D74 3.11349 -0.00002 0.00000 0.04298 0.04322 -3.12647 D75 -2.71676 0.00082 0.00000 0.11101 0.11133 -2.60543 D76 0.41829 0.00094 0.00000 0.15200 0.15231 0.57060 D77 -1.99150 0.00187 0.00000 0.03561 0.03609 -1.95541 D78 1.14740 0.00217 0.00000 0.03548 0.03582 1.18322 D79 0.01574 -0.00052 0.00000 -0.00517 -0.00504 0.01070 D80 -3.12855 -0.00022 0.00000 -0.00530 -0.00531 -3.13385 D81 2.70041 -0.00193 0.00000 -0.06295 -0.06301 2.63740 D82 -0.44387 -0.00163 0.00000 -0.06307 -0.06328 -0.50715 D83 -0.02918 0.00037 0.00000 0.00631 0.00635 -0.02282 D84 3.11456 0.00013 0.00000 0.00640 0.00655 3.12111 D85 0.03122 -0.00008 0.00000 -0.00499 -0.00518 0.02604 D86 -3.10516 -0.00019 0.00000 -0.03759 -0.03763 3.14039 Item Value Threshold Converged? Maximum Force 0.031250 0.000450 NO RMS Force 0.003446 0.000300 NO Maximum Displacement 0.301039 0.001800 NO RMS Displacement 0.057924 0.001200 NO Predicted change in Energy=-1.181766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078466 -0.440520 -0.448565 2 1 0 -0.194867 -0.717397 -1.533837 3 6 0 0.794387 0.791943 -0.322430 4 1 0 1.063887 1.184101 -1.342883 5 6 0 -1.426228 -0.281687 0.137534 6 1 0 -2.034034 -1.201950 0.179449 7 6 0 0.134220 1.901370 0.427169 8 1 0 0.799979 2.753878 0.657101 9 6 0 -1.227763 2.121171 0.314058 10 6 0 -2.056065 0.958991 0.148730 11 6 0 -0.862407 -0.130594 2.187937 12 6 0 -0.055988 1.021573 2.335988 13 1 0 -1.708830 3.064017 0.598369 14 1 0 -3.139742 1.027846 0.293044 15 6 0 1.330488 0.552021 2.612303 16 6 0 0.027930 -1.309508 2.380544 17 8 0 1.344305 -0.860290 2.612992 18 8 0 2.398974 1.101053 2.823970 19 8 0 -0.129711 -2.518644 2.349942 20 1 0 1.766624 0.515463 0.170326 21 1 0 0.441841 -1.314734 0.034003 22 1 0 -1.914905 -0.187036 2.488938 23 1 0 -0.383854 1.985496 2.744131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126067 0.000000 3 C 1.515502 2.173531 0.000000 4 H 2.178111 2.288366 1.125940 0.000000 5 C 1.478243 2.121220 2.509060 3.246666 0.000000 6 H 2.190531 2.559820 3.496778 4.196171 1.103662 7 C 2.509302 3.288128 1.492832 2.124109 2.699004 8 H 3.492612 4.223704 2.192875 2.556126 3.800079 9 C 2.909422 3.541053 2.502210 2.979129 2.417494 10 C 2.495254 3.017510 2.893955 3.465499 1.391439 11 C 2.767988 3.826428 3.146106 4.231515 2.131871 12 C 3.145147 4.244861 2.800545 3.848977 2.899869 13 H 4.004490 4.597551 3.503753 3.871756 3.389096 14 H 3.475269 3.880161 3.988963 4.513443 2.162219 15 C 3.512719 4.596586 2.992929 4.014236 3.797239 16 C 2.961472 3.965175 3.508507 4.599478 2.863928 17 O 3.402002 4.425569 3.413061 4.461739 3.760123 18 O 4.384477 5.387509 3.545431 4.376301 4.874533 19 O 3.486097 4.281645 4.353794 5.363950 3.402893 20 H 2.168245 2.876032 1.124497 1.797419 3.291022 21 H 1.125985 1.794528 2.165507 2.920091 2.137191 22 H 3.473570 4.407100 4.025228 5.043418 2.403511 23 H 4.021457 5.063828 3.495227 4.409293 3.608463 6 7 8 9 10 6 H 0.000000 7 C 3.793848 0.000000 8 H 4.889617 1.105836 0.000000 9 C 3.422181 1.384234 2.151682 0.000000 10 C 2.161272 2.400616 3.411312 1.436690 0.000000 11 C 2.560183 2.867481 3.664309 2.952178 2.601996 12 C 3.675238 2.110405 2.559730 2.582706 2.964510 13 H 4.298806 2.185838 2.528588 1.096000 2.180340 14 H 2.491482 3.391144 4.316610 2.202603 1.095410 15 C 4.507238 2.833127 2.992060 3.780054 4.207560 16 C 3.017960 3.759882 4.480783 4.197224 3.803961 17 O 4.177563 3.724097 4.145360 4.559577 4.576559 18 O 5.652333 3.393269 3.159736 4.526977 5.198506 19 O 3.173510 4.827343 5.615115 5.184441 4.544241 20 H 4.170682 2.156722 2.486333 3.400781 3.848394 21 H 2.482707 3.254618 4.131600 3.830333 3.379723 22 H 2.525466 3.579280 4.401726 3.245009 2.609574 23 H 4.411405 2.375666 2.519437 2.576013 3.253630 11 12 13 14 15 11 C 0.000000 12 C 1.414114 0.000000 13 H 3.667247 3.150045 0.000000 14 H 3.181015 3.699080 2.507334 0.000000 15 C 2.335559 1.489679 4.427585 5.058490 0.000000 16 C 1.489844 2.333016 5.031919 4.455898 2.283781 17 O 2.362775 2.361983 5.364749 5.390166 1.412379 18 O 3.543740 2.504253 5.067601 6.090018 1.219796 19 O 2.503172 3.541012 6.060341 5.086129 3.410278 20 H 3.376381 2.875440 4.330950 4.934574 2.480887 21 H 2.782568 3.317423 4.910943 4.287484 3.304860 22 H 1.096148 2.222544 3.766440 2.792510 3.330766 23 H 2.239688 1.096916 2.742821 3.810490 2.238570 16 17 18 19 20 16 C 0.000000 17 O 1.410203 0.000000 18 O 3.410173 2.236896 0.000000 19 O 1.219753 2.234291 4.440851 0.000000 20 H 3.352408 2.835078 2.790092 4.189585 0.000000 21 H 2.382773 2.769864 4.177357 2.672012 2.263461 22 H 2.246397 3.330332 4.514529 2.939836 4.407167 23 H 3.340480 3.332001 2.921086 4.528493 3.661970 21 22 23 21 H 0.000000 22 H 3.585061 0.000000 23 H 4.349492 2.670044 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.991860 -0.779344 1.420892 2 1 0 1.679321 -1.181715 2.216833 3 6 0 0.989461 0.735639 1.460470 4 1 0 1.726945 1.106136 2.226362 5 6 0 1.407852 -1.343180 0.119261 6 1 0 1.291106 -2.436101 0.019452 7 6 0 1.349825 1.355016 0.150868 8 1 0 1.215050 2.452002 0.114399 9 6 0 2.285563 0.762888 -0.679725 10 6 0 2.322814 -0.673300 -0.687095 11 6 0 -0.253693 -0.696801 -1.049643 12 6 0 -0.271471 0.717169 -1.040082 13 1 0 2.791438 1.298416 -1.491215 14 1 0 2.856274 -1.208057 -1.480428 15 6 0 -1.449073 1.133933 -0.228475 16 6 0 -1.425695 -1.149637 -0.249027 17 8 0 -2.109625 -0.020449 0.246803 18 8 0 -1.934931 2.204547 0.096532 19 8 0 -1.875579 -2.235860 0.075816 20 1 0 -0.018760 1.101472 1.798333 21 1 0 -0.034591 -1.159118 1.685488 22 1 0 0.096192 -1.301428 -1.894360 23 1 0 0.073444 1.368195 -1.852746 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2243838 0.8752084 0.6698404 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 470.3657894079 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 -0.018710 -0.003222 -0.017081 Ang= -2.93 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) = -0.466149698409E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-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 0.007812267 -0.005920807 -0.005479405 2 1 -0.000346368 0.001176231 -0.000418464 3 6 0.000814004 0.003293378 -0.000000105 4 1 -0.001034871 -0.000609985 -0.000167914 5 6 -0.004199537 -0.002411564 0.003959453 6 1 -0.000092889 -0.000521083 0.001229649 7 6 0.016204548 0.003477942 -0.000614214 8 1 0.000190251 -0.001257300 0.003034538 9 6 -0.040154036 -0.039352832 -0.002893573 10 6 0.022387054 0.036085488 0.010206382 11 6 -0.006014343 -0.003661814 0.003255210 12 6 0.004410934 0.007706057 -0.000581354 13 1 0.001839939 0.003174483 -0.004152000 14 1 -0.001867151 0.002327588 -0.003799226 15 6 -0.001259584 -0.003615283 -0.002622292 16 6 0.001179951 0.002936162 -0.004268262 17 8 -0.000808759 0.002222170 0.000951344 18 8 0.000220339 -0.000189751 0.000199688 19 8 -0.000225257 -0.001310784 0.001378435 20 1 -0.000031119 0.000909884 0.000816163 21 1 0.000145741 -0.000999409 -0.000871990 22 1 0.001043489 -0.001209104 -0.000312595 23 1 -0.000214605 -0.002249667 0.001150534 ------------------------------------------------------------------- Cartesian Forces: Max 0.040154036 RMS 0.009176419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036071638 RMS 0.003553730 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 --- -0.07186 0.00047 0.00286 0.00496 0.00717 Eigenvalues --- 0.01141 0.01318 0.01449 0.01581 0.01772 Eigenvalues --- 0.02220 0.02430 0.02550 0.02691 0.03042 Eigenvalues --- 0.03257 0.03313 0.03504 0.03677 0.03805 Eigenvalues --- 0.03961 0.04148 0.04600 0.05069 0.05546 Eigenvalues --- 0.05849 0.06259 0.06932 0.07787 0.07976 Eigenvalues --- 0.08610 0.08838 0.09822 0.10963 0.12313 Eigenvalues --- 0.12582 0.14428 0.16613 0.18477 0.21796 Eigenvalues --- 0.23234 0.24305 0.30805 0.35456 0.38523 Eigenvalues --- 0.39334 0.40036 0.40188 0.40573 0.41110 Eigenvalues --- 0.42339 0.42409 0.43874 0.44419 0.45772 Eigenvalues --- 0.50035 0.50838 0.78101 0.93685 0.95149 Eigenvalues --- 0.96686 1.44319 1.46975 Eigenvectors required to have negative eigenvalues: R10 R13 R14 D76 D67 1 -0.59463 -0.52513 -0.17988 0.13742 0.13641 D69 R12 D75 D81 D82 1 -0.13166 0.12284 0.11712 -0.11569 -0.11466 RFO step: Lambda0=1.845882743D-03 Lambda=-8.18362808D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02710010 RMS(Int)= 0.00094116 Iteration 2 RMS(Cart)= 0.00098768 RMS(Int)= 0.00044436 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00044436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12796 0.00015 0.00000 -0.00056 -0.00056 2.12740 R2 2.86388 0.00008 0.00000 0.00649 0.00662 2.87050 R3 2.79347 0.00879 0.00000 0.01785 0.01801 2.81149 R4 2.12780 0.00047 0.00000 -0.00207 -0.00207 2.12574 R5 2.12772 -0.00031 0.00000 0.00014 0.00014 2.12786 R6 2.82104 -0.00157 0.00000 -0.00455 -0.00462 2.81642 R7 2.12499 0.00011 0.00000 -0.00023 -0.00023 2.12476 R8 2.08562 0.00053 0.00000 -0.00192 -0.00192 2.08370 R9 2.62944 0.00904 0.00000 0.01399 0.01371 2.64315 R10 4.02865 -0.00095 0.00000 0.08085 0.08045 4.10910 R11 2.08973 -0.00022 0.00000 -0.00687 -0.00687 2.08286 R12 2.61582 0.01572 0.00000 0.04654 0.04663 2.66245 R13 3.98809 -0.00139 0.00000 0.14961 0.15006 4.13815 R14 2.71495 -0.03607 0.00000 -0.07536 -0.07556 2.63939 R15 2.07114 0.00085 0.00000 0.00404 0.00404 2.07518 R16 2.07002 0.00149 0.00000 0.00626 0.00626 2.07628 R17 2.67229 0.00177 0.00000 -0.01521 -0.01476 2.65752 R18 2.81540 -0.00171 0.00000 0.01285 0.01291 2.82830 R19 2.07142 -0.00103 0.00000 -0.00435 -0.00435 2.06707 R20 2.81509 -0.00131 0.00000 0.01207 0.01224 2.82732 R21 2.07287 -0.00148 0.00000 -0.00640 -0.00640 2.06647 R22 2.66901 -0.00136 0.00000 -0.00407 -0.00434 2.66467 R23 2.30508 0.00014 0.00000 0.00044 0.00044 2.30552 R24 2.66490 0.00036 0.00000 -0.00633 -0.00667 2.65822 R25 2.30500 0.00129 0.00000 0.00064 0.00064 2.30564 A1 1.91740 0.00045 0.00000 -0.00753 -0.00780 1.90961 A2 1.89051 0.00119 0.00000 -0.00384 -0.00387 1.88664 A3 1.84410 -0.00059 0.00000 0.00228 0.00233 1.84642 A4 1.98748 -0.00396 0.00000 -0.00504 -0.00497 1.98251 A5 1.90666 0.00182 0.00000 0.01015 0.01031 1.91697 A6 1.91219 0.00132 0.00000 0.00440 0.00430 1.91649 A7 1.92375 -0.00101 0.00000 -0.01406 -0.01387 1.90988 A8 1.97302 -0.00021 0.00000 0.01624 0.01610 1.98912 A9 1.91185 0.00121 0.00000 0.00234 0.00225 1.91411 A10 1.87769 0.00026 0.00000 -0.00892 -0.00888 1.86880 A11 1.85026 0.00034 0.00000 0.00730 0.00728 1.85753 A12 1.92307 -0.00059 0.00000 -0.00376 -0.00374 1.91934 A13 2.01260 -0.00093 0.00000 -0.00074 -0.00060 2.01200 A14 2.10795 -0.00106 0.00000 -0.00851 -0.00876 2.09919 A15 1.71916 0.00193 0.00000 0.00958 0.00942 1.72858 A16 2.08736 0.00170 0.00000 0.01271 0.01269 2.10005 A17 1.73982 -0.00092 0.00000 -0.01262 -0.01255 1.72727 A18 1.61960 -0.00025 0.00000 -0.00546 -0.00502 1.61457 A19 1.99445 -0.00088 0.00000 0.01541 0.01527 2.00971 A20 2.10841 -0.00258 0.00000 -0.02678 -0.02680 2.08162 A21 1.75606 0.00280 0.00000 -0.01211 -0.01245 1.74361 A22 2.07938 0.00339 0.00000 0.03038 0.02993 2.10931 A23 1.75949 -0.00118 0.00000 -0.01632 -0.01627 1.74322 A24 1.62224 -0.00140 0.00000 -0.01245 -0.01276 1.60949 A25 2.03557 0.00441 0.00000 0.02703 0.02721 2.06278 A26 2.14990 -0.00388 0.00000 -0.08098 -0.08208 2.06782 A27 2.06313 -0.00004 0.00000 0.06425 0.06445 2.12758 A28 2.05019 0.00293 0.00000 0.01056 0.01019 2.06038 A29 2.10007 0.00099 0.00000 0.02791 0.02783 2.12791 A30 2.09943 -0.00331 0.00000 -0.02518 -0.02607 2.07336 A31 1.88521 -0.00153 0.00000 0.00574 0.00563 1.89084 A32 1.79908 0.00046 0.00000 -0.04687 -0.04722 1.75187 A33 1.57731 0.00063 0.00000 -0.00540 -0.00536 1.57195 A34 1.86544 -0.00007 0.00000 0.00105 0.00104 1.86647 A35 2.16610 -0.00020 0.00000 0.02146 0.02129 2.18739 A36 2.09158 0.00054 0.00000 0.00354 0.00265 2.09423 A37 1.87168 -0.00078 0.00000 -0.00954 -0.00941 1.86227 A38 1.78778 -0.00022 0.00000 -0.05064 -0.05104 1.73674 A39 1.56794 0.00151 0.00000 0.01978 0.01987 1.58781 A40 1.86854 0.00018 0.00000 -0.00018 -0.00070 1.86784 A41 2.19504 -0.00190 0.00000 0.00489 0.00467 2.19971 A42 2.07849 0.00141 0.00000 0.01538 0.01537 2.09386 A43 1.90116 -0.00062 0.00000 -0.00089 -0.00055 1.90060 A44 2.35404 0.00064 0.00000 0.00109 0.00091 2.35495 A45 2.02798 -0.00002 0.00000 -0.00018 -0.00036 2.02762 A46 1.90401 -0.00075 0.00000 -0.00146 -0.00130 1.90272 A47 2.35172 0.00066 0.00000 0.00022 0.00010 2.35182 A48 2.02701 0.00011 0.00000 0.00159 0.00147 2.02848 A49 1.88527 0.00127 0.00000 0.00187 0.00168 1.88695 D1 0.06780 -0.00038 0.00000 -0.02760 -0.02761 0.04019 D2 2.16981 -0.00091 0.00000 -0.03800 -0.03808 2.13173 D3 -1.96157 -0.00092 0.00000 -0.02970 -0.02972 -1.99130 D4 -2.05606 0.00050 0.00000 -0.01351 -0.01351 -2.06958 D5 0.04595 -0.00003 0.00000 -0.02391 -0.02398 0.02196 D6 2.19775 -0.00004 0.00000 -0.01561 -0.01563 2.18213 D7 2.08315 0.00019 0.00000 -0.02333 -0.02338 2.05976 D8 -2.09803 -0.00034 0.00000 -0.03373 -0.03385 -2.13188 D9 0.05377 -0.00035 0.00000 -0.02543 -0.02550 0.02828 D10 1.13825 0.00067 0.00000 0.03299 0.03278 1.17103 D11 -1.59456 0.00103 0.00000 0.02091 0.02101 -1.57355 D12 2.97088 0.00038 0.00000 0.02345 0.02326 2.99414 D13 -3.00624 -0.00054 0.00000 0.01708 0.01670 -2.98954 D14 0.54413 -0.00018 0.00000 0.00501 0.00494 0.54907 D15 -1.17362 -0.00083 0.00000 0.00755 0.00719 -1.16642 D16 -0.86529 0.00003 0.00000 0.03005 0.02986 -0.83543 D17 2.68508 0.00038 0.00000 0.01798 0.01810 2.70318 D18 0.96733 -0.00026 0.00000 0.02052 0.02035 0.98769 D19 2.99677 0.00053 0.00000 -0.01125 -0.01150 2.98527 D20 -0.61661 0.00136 0.00000 0.03929 0.03904 -0.57757 D21 1.12770 0.00070 0.00000 0.00872 0.00886 1.13656 D22 -1.15834 -0.00069 0.00000 -0.02483 -0.02503 -1.18337 D23 1.51146 0.00013 0.00000 0.02571 0.02551 1.53697 D24 -3.02741 -0.00053 0.00000 -0.00486 -0.00467 -3.03208 D25 0.85118 -0.00045 0.00000 -0.02308 -0.02324 0.82794 D26 -2.76221 0.00037 0.00000 0.02746 0.02730 -2.73490 D27 -1.01789 -0.00029 0.00000 -0.00311 -0.00288 -1.02077 D28 -0.60013 -0.00068 0.00000 0.01692 0.01678 -0.58335 D29 2.81579 -0.00260 0.00000 -0.03212 -0.03324 2.78255 D30 2.96748 0.00033 0.00000 0.00771 0.00781 2.97528 D31 0.10020 -0.00159 0.00000 -0.04134 -0.04221 0.05799 D32 1.17340 0.00124 0.00000 0.02336 0.02326 1.19666 D33 -1.69388 -0.00067 0.00000 -0.02569 -0.02676 -1.72063 D34 1.08807 0.00145 0.00000 -0.00423 -0.00436 1.08371 D35 -0.88233 0.00192 0.00000 0.01349 0.01326 -0.86906 D36 -2.99103 0.00111 0.00000 0.01816 0.01787 -2.97316 D37 3.14146 0.00076 0.00000 -0.00566 -0.00575 3.13572 D38 1.17106 0.00123 0.00000 0.01206 0.01188 1.18294 D39 -0.93764 0.00042 0.00000 0.01672 0.01649 -0.92115 D40 -1.03578 0.00230 0.00000 0.00415 0.00424 -1.03154 D41 -3.00618 0.00277 0.00000 0.02188 0.02187 -2.98431 D42 1.16830 0.00196 0.00000 0.02654 0.02648 1.19478 D43 0.60042 0.00140 0.00000 -0.00963 -0.00938 0.59103 D44 -2.82621 0.00348 0.00000 0.04348 0.04191 -2.78429 D45 -3.03539 0.00104 0.00000 0.03836 0.03905 -2.99634 D46 -0.17883 0.00312 0.00000 0.09147 0.09035 -0.08848 D47 -1.21836 -0.00049 0.00000 0.01796 0.01784 -1.20052 D48 1.63820 0.00158 0.00000 0.07107 0.06914 1.70734 D49 -1.05809 -0.00187 0.00000 0.00491 0.00462 -1.05346 D50 0.90569 -0.00204 0.00000 -0.02043 -0.02000 0.88569 D51 2.99686 -0.00023 0.00000 -0.00580 -0.00587 2.99099 D52 -3.10868 -0.00144 0.00000 -0.00263 -0.00293 -3.11160 D53 -1.14490 -0.00162 0.00000 -0.02797 -0.02755 -1.17245 D54 0.94627 0.00019 0.00000 -0.01334 -0.01342 0.93285 D55 1.07290 -0.00438 0.00000 -0.02806 -0.02802 1.04488 D56 3.03668 -0.00456 0.00000 -0.05340 -0.05265 2.98403 D57 -1.15533 -0.00275 0.00000 -0.03877 -0.03852 -1.19385 D58 0.01717 -0.00051 0.00000 -0.01913 -0.01891 -0.00174 D59 2.88455 0.00211 0.00000 0.03862 0.03817 2.92272 D60 -2.85408 -0.00178 0.00000 -0.04514 -0.04708 -2.90116 D61 0.01329 0.00085 0.00000 0.01262 0.01000 0.02330 D62 -0.01233 -0.00060 0.00000 0.00041 0.00057 -0.01175 D63 -1.92050 -0.00009 0.00000 0.06202 0.06228 -1.85822 D64 1.78011 -0.00015 0.00000 0.02121 0.02151 1.80163 D65 1.91325 -0.00079 0.00000 -0.05006 -0.05026 1.86298 D66 0.00508 -0.00028 0.00000 0.01156 0.01144 0.01652 D67 -2.57750 -0.00033 0.00000 -0.02925 -0.02932 -2.60682 D68 -1.81368 -0.00015 0.00000 -0.00755 -0.00753 -1.82121 D69 2.56134 0.00036 0.00000 0.05406 0.05417 2.61551 D70 -0.02124 0.00031 0.00000 0.01325 0.01341 -0.00783 D71 1.96551 -0.00092 0.00000 -0.01330 -0.01307 1.95245 D72 -1.14165 -0.00168 0.00000 -0.02671 -0.02654 -1.16819 D73 -0.01931 0.00061 0.00000 0.00021 0.00021 -0.01911 D74 -3.12647 -0.00015 0.00000 -0.01320 -0.01327 -3.13974 D75 -2.60543 0.00029 0.00000 -0.04735 -0.04730 -2.65273 D76 0.57060 -0.00047 0.00000 -0.06076 -0.06077 0.50983 D77 -1.95541 0.00077 0.00000 0.01239 0.01175 -1.94366 D78 1.18322 0.00112 0.00000 0.01783 0.01723 1.20045 D79 0.01070 -0.00013 0.00000 -0.01975 -0.01961 -0.00891 D80 -3.13385 0.00023 0.00000 -0.01430 -0.01413 3.13521 D81 2.63740 -0.00129 0.00000 0.01432 0.01457 2.65197 D82 -0.50715 -0.00094 0.00000 0.01976 0.02006 -0.48710 D83 -0.02282 0.00049 0.00000 0.01981 0.01967 -0.00316 D84 3.12111 0.00021 0.00000 0.01550 0.01534 3.13645 D85 0.02604 -0.00067 0.00000 -0.01262 -0.01258 0.01346 D86 3.14039 -0.00004 0.00000 -0.00203 -0.00193 3.13846 Item Value Threshold Converged? Maximum Force 0.036072 0.000450 NO RMS Force 0.003554 0.000300 NO Maximum Displacement 0.148256 0.001800 NO RMS Displacement 0.027349 0.001200 NO Predicted change in Energy=-3.577462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071976 -0.445500 -0.446266 2 1 0 -0.192414 -0.701270 -1.535960 3 6 0 0.795627 0.794048 -0.311525 4 1 0 1.067940 1.173786 -1.336001 5 6 0 -1.428508 -0.289848 0.144554 6 1 0 -2.027805 -1.213887 0.197704 7 6 0 0.136661 1.918665 0.411147 8 1 0 0.795213 2.767880 0.656082 9 6 0 -1.255338 2.096486 0.285678 10 6 0 -2.056056 0.960155 0.150065 11 6 0 -0.871739 -0.126049 2.240117 12 6 0 -0.071449 1.019638 2.397028 13 1 0 -1.680589 3.081475 0.519915 14 1 0 -3.144335 1.063351 0.260450 15 6 0 1.333288 0.547701 2.603104 16 6 0 0.032691 -1.311212 2.372125 17 8 0 1.349686 -0.862068 2.578321 18 8 0 2.408924 1.095370 2.780705 19 8 0 -0.122950 -2.520295 2.321955 20 1 0 1.762634 0.525876 0.195626 21 1 0 0.447761 -1.327657 0.019623 22 1 0 -1.924120 -0.206678 2.527334 23 1 0 -0.393367 1.976597 2.817031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125770 0.000000 3 C 1.519003 2.170587 0.000000 4 H 2.170973 2.268108 1.126014 0.000000 5 C 1.487775 2.126341 2.515873 3.250618 0.000000 6 H 2.197813 2.576243 3.501841 4.199628 1.102647 7 C 2.523482 3.280790 1.490388 2.115337 2.719992 8 H 3.506137 4.220836 2.198244 2.565913 3.815271 9 C 2.897892 3.503657 2.501890 2.979737 2.396767 10 C 2.503607 3.012669 2.893571 3.466032 1.398697 11 C 2.821050 3.879577 3.183954 4.270895 2.174443 12 C 3.198586 4.294713 2.852888 3.906082 2.937686 13 H 3.995084 4.555266 3.472069 3.825978 3.401508 14 H 3.495063 3.880053 3.990361 4.506009 2.188296 15 C 3.501410 4.584708 2.974025 3.997366 3.791236 16 C 2.950210 3.961797 3.495163 4.582265 2.853131 17 O 3.367904 4.396730 3.376523 4.421085 3.737515 18 O 4.352297 5.350559 3.500772 4.330318 4.857366 19 O 3.459829 4.265816 4.331728 5.333394 3.379415 20 H 2.172876 2.885566 1.124375 1.802296 3.294146 21 H 1.124892 1.795000 2.175385 2.911968 2.147799 22 H 3.511377 4.444523 4.056796 5.077742 2.435198 23 H 4.076636 5.114674 3.549647 4.475220 3.653823 6 7 8 9 10 6 H 0.000000 7 C 3.813575 0.000000 8 H 4.902449 1.102202 0.000000 9 C 3.400443 1.408908 2.189230 0.000000 10 C 2.174747 2.407262 3.413745 1.396706 0.000000 11 C 2.586760 2.922816 3.696312 2.984399 2.636429 12 C 3.694995 2.189813 2.615023 2.649338 2.998507 13 H 4.321402 2.160175 2.499295 1.098139 2.185810 14 H 2.537004 3.393996 4.310683 2.153211 1.098721 15 C 4.492893 2.848883 3.001602 3.803969 4.204184 16 C 2.997202 3.779993 4.490572 4.198176 3.802567 17 O 4.147115 3.728344 4.144751 4.560197 4.562455 18 O 5.629309 3.384641 3.148869 4.544690 5.184071 19 O 3.138090 4.839726 5.619871 5.171401 4.535144 20 H 4.170636 2.151767 2.484855 3.403392 3.843574 21 H 2.484569 3.284613 4.159233 3.833547 3.394141 22 H 2.540157 3.638976 4.443462 3.282812 2.651474 23 H 4.439758 2.464257 2.590087 2.676774 3.303089 11 12 13 14 15 11 C 0.000000 12 C 1.406302 0.000000 13 H 3.728477 3.219325 0.000000 14 H 3.240130 3.742927 2.506532 0.000000 15 C 2.334062 1.496155 4.454564 5.079669 0.000000 16 C 1.496674 2.333308 5.065739 4.493464 2.280452 17 O 2.364495 2.365018 5.382484 5.410729 1.410082 18 O 3.542153 2.511014 5.077391 6.098475 1.220031 19 O 2.509940 3.541104 6.087152 5.120653 3.407679 20 H 3.397774 2.907548 4.300237 4.936743 2.445560 21 H 2.848777 3.381039 4.921444 4.321813 3.312928 22 H 1.093847 2.225583 3.860180 2.870655 3.344479 23 H 2.232217 1.093528 2.855598 3.864965 2.251410 16 17 18 19 20 16 C 0.000000 17 O 1.406671 0.000000 18 O 3.406619 2.234839 0.000000 19 O 1.220092 2.232510 4.437778 0.000000 20 H 3.332377 2.788215 2.724821 4.166036 0.000000 21 H 2.388894 2.752667 4.164228 2.654963 2.279353 22 H 2.252375 3.339153 4.531533 2.939254 4.423308 23 H 3.345020 3.339646 2.937807 4.532137 3.691165 21 22 23 21 H 0.000000 22 H 3.629191 0.000000 23 H 4.410338 2.682130 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972655 -0.772590 1.430879 2 1 0 1.669973 -1.158012 2.226212 3 6 0 0.974864 0.746286 1.450377 4 1 0 1.704947 1.109827 2.226731 5 6 0 1.393749 -1.351892 0.126823 6 1 0 1.260040 -2.442181 0.030787 7 6 0 1.368674 1.367845 0.154293 8 1 0 1.229509 2.459725 0.097027 9 6 0 2.312507 0.715831 -0.663680 10 6 0 2.321780 -0.680789 -0.676128 11 6 0 -0.281099 -0.696160 -1.095102 12 6 0 -0.300423 0.709995 -1.101347 13 1 0 2.847125 1.306471 -1.419482 14 1 0 2.899589 -1.199279 -1.453619 15 6 0 -1.443866 1.136087 -0.235630 16 6 0 -1.427585 -1.144293 -0.243763 17 8 0 -2.092994 -0.012690 0.261638 18 8 0 -1.909370 2.209447 0.110318 19 8 0 -1.869978 -2.228145 0.100006 20 1 0 -0.037091 1.122226 1.764758 21 1 0 -0.048171 -1.156357 1.706593 22 1 0 0.069430 -1.327580 -1.916649 23 1 0 0.035853 1.354340 -1.918379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2175310 0.8736464 0.6715024 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 469.8433869934 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002527 0.000380 0.002246 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491110304943E-01 A.U. after 14 cycles NFock= 13 Conv=0.95D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304233 -0.000853854 -0.000079073 2 1 -0.000799353 0.000695135 -0.000171423 3 6 0.001147617 0.001996941 0.001168073 4 1 0.000078987 -0.000334368 -0.000287859 5 6 -0.004647071 0.005163370 -0.001514490 6 1 -0.000205024 0.000473103 0.001589403 7 6 -0.015491888 -0.001371683 -0.004702601 8 1 -0.001698094 -0.000575950 0.002615786 9 6 0.020333595 -0.002086658 0.007298326 10 6 0.005191148 -0.001167402 0.003846080 11 6 0.000488616 -0.006249649 0.004245944 12 6 0.007368450 0.000959954 -0.000987879 13 1 -0.003152258 0.000153264 -0.003091640 14 1 -0.001023725 -0.002653098 -0.002333458 15 6 -0.005676946 0.001063035 -0.001278921 16 6 -0.003890820 0.004784918 -0.003543201 17 8 0.001293396 0.001158697 0.000350476 18 8 -0.000361623 -0.000083523 0.000040483 19 8 -0.000430998 -0.000487179 0.001004161 20 1 0.000290845 0.000296272 -0.000018726 21 1 0.000175720 -0.000269468 -0.000306342 22 1 0.000289436 -0.000530311 -0.001514306 23 1 0.000415756 -0.000081546 -0.002328814 ------------------------------------------------------------------- Cartesian Forces: Max 0.020333595 RMS 0.003985316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014840725 RMS 0.001717846 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 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07850 -0.00530 0.00272 0.00509 0.00885 Eigenvalues --- 0.01278 0.01433 0.01517 0.01577 0.02075 Eigenvalues --- 0.02281 0.02442 0.02558 0.02874 0.03046 Eigenvalues --- 0.03158 0.03499 0.03690 0.03772 0.03933 Eigenvalues --- 0.04119 0.04239 0.04607 0.05021 0.05587 Eigenvalues --- 0.05906 0.06278 0.06948 0.07759 0.07969 Eigenvalues --- 0.08673 0.08837 0.10039 0.11001 0.12410 Eigenvalues --- 0.12826 0.14449 0.16622 0.18542 0.21921 Eigenvalues --- 0.23300 0.25255 0.32413 0.35355 0.38535 Eigenvalues --- 0.39358 0.40052 0.40189 0.40573 0.41158 Eigenvalues --- 0.42340 0.42408 0.43874 0.44504 0.45788 Eigenvalues --- 0.50560 0.50991 0.78187 0.93694 0.95155 Eigenvalues --- 0.96754 1.44382 1.47317 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D76 1 0.57392 0.52292 0.17908 -0.16730 -0.14475 D67 D69 D75 D81 D82 1 -0.14283 0.13693 -0.11972 0.11655 0.11584 RFO step: Lambda0=3.784642460D-05 Lambda=-7.48945807D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.05965836 RMS(Int)= 0.00312928 Iteration 2 RMS(Cart)= 0.00310821 RMS(Int)= 0.00159561 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00159560 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00159560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12740 0.00009 0.00000 -0.00038 -0.00038 2.12702 R2 2.87050 0.00028 0.00000 -0.00025 -0.00058 2.86992 R3 2.81149 -0.00006 0.00000 0.04602 0.04468 2.85617 R4 2.12574 0.00017 0.00000 -0.00378 -0.00378 2.12195 R5 2.12786 0.00017 0.00000 -0.00100 -0.00100 2.12686 R6 2.81642 -0.00097 0.00000 -0.01249 -0.01168 2.80475 R7 2.12476 0.00017 0.00000 -0.00128 -0.00128 2.12348 R8 2.08370 -0.00021 0.00000 -0.00176 -0.00176 2.08194 R9 2.64315 -0.00744 0.00000 -0.00205 -0.00215 2.64101 R10 4.10910 -0.00150 0.00000 -0.12806 -0.12725 3.98186 R11 2.08286 -0.00088 0.00000 -0.00102 -0.00102 2.08184 R12 2.66245 -0.01484 0.00000 -0.07027 -0.06988 2.59258 R13 4.13815 -0.00326 0.00000 -0.00143 -0.00221 4.13594 R14 2.63939 0.00063 0.00000 -0.02098 -0.02056 2.61883 R15 2.07518 0.00070 0.00000 0.00586 0.00586 2.08104 R16 2.07628 0.00053 0.00000 0.00359 0.00359 2.07987 R17 2.65752 0.00132 0.00000 0.00184 0.00235 2.65988 R18 2.82830 -0.00605 0.00000 -0.00321 -0.00330 2.82500 R19 2.06707 -0.00064 0.00000 -0.00236 -0.00236 2.06471 R20 2.82732 -0.00609 0.00000 -0.00749 -0.00723 2.82009 R21 2.06647 -0.00109 0.00000 -0.00896 -0.00896 2.05751 R22 2.66467 -0.00056 0.00000 -0.00070 -0.00082 2.66384 R23 2.30552 -0.00035 0.00000 0.00259 0.00259 2.30812 R24 2.65822 0.00122 0.00000 -0.00190 -0.00225 2.65598 R25 2.30564 0.00050 0.00000 0.00164 0.00164 2.30728 A1 1.90961 -0.00002 0.00000 -0.01230 -0.01052 1.89909 A2 1.88664 0.00007 0.00000 -0.01545 -0.01487 1.87177 A3 1.84642 0.00003 0.00000 0.00830 0.00786 1.85428 A4 1.98251 -0.00092 0.00000 0.00850 0.00514 1.98765 A5 1.91697 0.00066 0.00000 0.00620 0.00631 1.92328 A6 1.91649 0.00025 0.00000 0.00429 0.00564 1.92213 A7 1.90988 0.00002 0.00000 0.00356 0.00318 1.91306 A8 1.98912 -0.00087 0.00000 -0.02193 -0.02281 1.96631 A9 1.91411 0.00046 0.00000 0.00803 0.00878 1.92289 A10 1.86880 0.00015 0.00000 -0.00121 -0.00065 1.86815 A11 1.85753 -0.00021 0.00000 0.00661 0.00644 1.86397 A12 1.91934 0.00048 0.00000 0.00657 0.00651 1.92585 A13 2.01200 0.00033 0.00000 0.02437 0.02399 2.03599 A14 2.09919 -0.00120 0.00000 -0.04684 -0.04641 2.05278 A15 1.72858 0.00146 0.00000 0.04247 0.04196 1.77053 A16 2.10005 0.00096 0.00000 0.00462 0.00397 2.10402 A17 1.72727 -0.00060 0.00000 0.00031 -0.00029 1.72699 A18 1.61457 -0.00106 0.00000 0.00058 0.00070 1.61527 A19 2.00971 -0.00004 0.00000 0.00862 0.00843 2.01815 A20 2.08162 0.00105 0.00000 0.03194 0.03073 2.11235 A21 1.74361 0.00102 0.00000 0.01274 0.01244 1.75605 A22 2.10931 -0.00073 0.00000 -0.01093 -0.01283 2.09649 A23 1.74322 -0.00110 0.00000 -0.05275 -0.05237 1.69085 A24 1.60949 -0.00053 0.00000 -0.02817 -0.02732 1.58217 A25 2.06278 0.00149 0.00000 0.00645 0.00586 2.06864 A26 2.06782 0.00276 0.00000 0.11865 0.11787 2.18569 A27 2.12758 -0.00389 0.00000 -0.10335 -0.10680 2.02077 A28 2.06038 0.00070 0.00000 0.00654 0.00609 2.06646 A29 2.12791 -0.00300 0.00000 -0.08870 -0.09118 2.03673 A30 2.07336 0.00249 0.00000 0.09834 0.09817 2.17153 A31 1.89084 -0.00166 0.00000 0.01161 0.01120 1.90205 A32 1.75187 0.00009 0.00000 -0.00620 -0.00623 1.74563 A33 1.57195 0.00042 0.00000 -0.01382 -0.01376 1.55819 A34 1.86647 0.00061 0.00000 -0.00414 -0.00371 1.86277 A35 2.18739 0.00004 0.00000 0.02232 0.02221 2.20960 A36 2.09423 -0.00005 0.00000 -0.01404 -0.01433 2.07990 A37 1.86227 0.00046 0.00000 -0.00895 -0.01090 1.85137 A38 1.73674 0.00038 0.00000 -0.07333 -0.07308 1.66366 A39 1.58781 -0.00110 0.00000 0.03808 0.03891 1.62671 A40 1.86784 0.00017 0.00000 0.00105 0.00012 1.86796 A41 2.19971 -0.00022 0.00000 0.00550 0.00563 2.20534 A42 2.09386 0.00026 0.00000 0.01184 0.01204 2.10590 A43 1.90060 0.00022 0.00000 0.00293 0.00342 1.90402 A44 2.35495 -0.00021 0.00000 -0.00081 -0.00106 2.35390 A45 2.02762 -0.00001 0.00000 -0.00212 -0.00237 2.02526 A46 1.90272 -0.00055 0.00000 0.00459 0.00451 1.90723 A47 2.35182 0.00006 0.00000 -0.00526 -0.00528 2.34654 A48 2.02848 0.00049 0.00000 0.00095 0.00093 2.02941 A49 1.88695 -0.00044 0.00000 -0.00458 -0.00470 1.88225 D1 0.04019 -0.00054 0.00000 -0.13069 -0.13058 -0.09039 D2 2.13173 -0.00092 0.00000 -0.14419 -0.14402 1.98770 D3 -1.99130 -0.00056 0.00000 -0.14529 -0.14534 -2.13663 D4 -2.06958 0.00001 0.00000 -0.10775 -0.10752 -2.17710 D5 0.02196 -0.00036 0.00000 -0.12126 -0.12097 -0.09901 D6 2.18213 -0.00001 0.00000 -0.12236 -0.12228 2.05984 D7 2.05976 -0.00015 0.00000 -0.12421 -0.12360 1.93616 D8 -2.13188 -0.00052 0.00000 -0.13771 -0.13705 -2.26893 D9 0.02828 -0.00017 0.00000 -0.13881 -0.13836 -0.11008 D10 1.17103 0.00018 0.00000 0.06597 0.06675 1.23778 D11 -1.57355 -0.00029 0.00000 0.11095 0.11044 -1.46311 D12 2.99414 0.00036 0.00000 0.09575 0.09739 3.09153 D13 -2.98954 -0.00041 0.00000 0.04484 0.04625 -2.94329 D14 0.54907 -0.00088 0.00000 0.08983 0.08994 0.63901 D15 -1.16642 -0.00023 0.00000 0.07462 0.07689 -1.08954 D16 -0.83543 -0.00002 0.00000 0.06234 0.06268 -0.77275 D17 2.70318 -0.00049 0.00000 0.10733 0.10637 2.80955 D18 0.98769 0.00016 0.00000 0.09212 0.09332 1.08100 D19 2.98527 -0.00026 0.00000 -0.00456 -0.00369 2.98158 D20 -0.57757 0.00020 0.00000 0.06382 0.06397 -0.51360 D21 1.13656 0.00046 0.00000 0.04647 0.04721 1.18377 D22 -1.18337 -0.00068 0.00000 -0.01469 -0.01418 -1.19756 D23 1.53697 -0.00021 0.00000 0.05369 0.05348 1.59045 D24 -3.03208 0.00004 0.00000 0.03634 0.03672 -2.99536 D25 0.82794 -0.00060 0.00000 -0.00419 -0.00357 0.82437 D26 -2.73490 -0.00013 0.00000 0.06420 0.06409 -2.67081 D27 -1.02077 0.00013 0.00000 0.04685 0.04733 -0.97344 D28 -0.58335 -0.00013 0.00000 -0.01636 -0.01549 -0.59884 D29 2.78255 -0.00148 0.00000 -0.11255 -0.10660 2.67595 D30 2.97528 -0.00045 0.00000 0.02727 0.02608 3.00136 D31 0.05799 -0.00180 0.00000 -0.06891 -0.06503 -0.00703 D32 1.19666 0.00074 0.00000 0.02578 0.02532 1.22198 D33 -1.72063 -0.00061 0.00000 -0.07040 -0.06579 -1.78642 D34 1.08371 0.00009 0.00000 0.02875 0.02902 1.11273 D35 -0.86906 -0.00007 0.00000 0.03216 0.03215 -0.83691 D36 -2.97316 -0.00011 0.00000 0.05013 0.05020 -2.92296 D37 3.13572 0.00067 0.00000 0.06539 0.06590 -3.08157 D38 1.18294 0.00051 0.00000 0.06880 0.06902 1.25197 D39 -0.92115 0.00046 0.00000 0.08678 0.08708 -0.83408 D40 -1.03154 0.00134 0.00000 0.07029 0.07006 -0.96148 D41 -2.98431 0.00117 0.00000 0.07370 0.07319 -2.91112 D42 1.19478 0.00113 0.00000 0.09167 0.09124 1.28602 D43 0.59103 0.00003 0.00000 0.02057 0.02035 0.61138 D44 -2.78429 0.00112 0.00000 0.10609 0.11160 -2.67269 D45 -2.99634 0.00072 0.00000 0.09856 0.09687 -2.89947 D46 -0.08848 0.00182 0.00000 0.18408 0.18813 0.09964 D47 -1.20052 -0.00103 0.00000 0.01696 0.01743 -1.18309 D48 1.70734 0.00007 0.00000 0.10248 0.10868 1.81602 D49 -1.05346 -0.00120 0.00000 0.03676 0.03718 -1.01628 D50 0.88569 -0.00073 0.00000 0.00693 0.00818 0.89388 D51 2.99099 -0.00065 0.00000 0.01809 0.01837 3.00936 D52 -3.11160 -0.00114 0.00000 0.03926 0.03987 -3.07174 D53 -1.17245 -0.00067 0.00000 0.00943 0.01087 -1.16158 D54 0.93285 -0.00059 0.00000 0.02059 0.02105 0.95390 D55 1.04488 -0.00010 0.00000 0.06505 0.06424 1.10912 D56 2.98403 0.00037 0.00000 0.03522 0.03524 3.01928 D57 -1.19385 0.00045 0.00000 0.04638 0.04542 -1.14843 D58 -0.00174 0.00053 0.00000 -0.02285 -0.02377 -0.02551 D59 2.92272 0.00113 0.00000 0.04604 0.04903 2.97175 D60 -2.90116 -0.00157 0.00000 -0.14337 -0.13677 -3.03794 D61 0.02330 -0.00098 0.00000 -0.07447 -0.06397 -0.04067 D62 -0.01175 0.00047 0.00000 -0.06711 -0.06702 -0.07877 D63 -1.85822 -0.00021 0.00000 0.01814 0.01833 -1.83989 D64 1.80163 -0.00072 0.00000 -0.02116 -0.02128 1.78035 D65 1.86298 0.00014 0.00000 -0.07107 -0.07103 1.79195 D66 0.01652 -0.00054 0.00000 0.01418 0.01432 0.03083 D67 -2.60682 -0.00105 0.00000 -0.02512 -0.02529 -2.63212 D68 -1.82121 0.00123 0.00000 -0.06962 -0.06951 -1.89072 D69 2.61551 0.00055 0.00000 0.01563 0.01584 2.63135 D70 -0.00783 0.00004 0.00000 -0.02366 -0.02377 -0.03160 D71 1.95245 -0.00090 0.00000 0.00280 0.00247 1.95491 D72 -1.16819 -0.00133 0.00000 -0.01462 -0.01485 -1.18304 D73 -0.01911 0.00068 0.00000 -0.00603 -0.00605 -0.02516 D74 -3.13974 0.00025 0.00000 -0.02345 -0.02338 3.12007 D75 -2.65273 -0.00036 0.00000 -0.02069 -0.02071 -2.67344 D76 0.50983 -0.00079 0.00000 -0.03812 -0.03803 0.47179 D77 -1.94366 -0.00042 0.00000 0.02007 0.02059 -1.92307 D78 1.20045 -0.00047 0.00000 0.02192 0.02237 1.22282 D79 -0.00891 0.00028 0.00000 -0.01804 -0.01830 -0.02721 D80 3.13521 0.00024 0.00000 -0.01619 -0.01652 3.11868 D81 2.65197 0.00059 0.00000 0.01643 0.01659 2.66856 D82 -0.48710 0.00054 0.00000 0.01827 0.01837 -0.46873 D83 -0.00316 0.00016 0.00000 0.01422 0.01444 0.01128 D84 3.13645 0.00019 0.00000 0.01276 0.01304 -3.13370 D85 0.01346 -0.00050 0.00000 -0.00533 -0.00542 0.00804 D86 3.13846 -0.00016 0.00000 0.00837 0.00828 -3.13645 Item Value Threshold Converged? Maximum Force 0.014841 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.230850 0.001800 NO RMS Displacement 0.060170 0.001200 NO Predicted change in Energy=-4.844724D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094596 -0.440545 -0.460295 2 1 0 -0.285024 -0.585481 -1.560132 3 6 0 0.826603 0.752696 -0.275911 4 1 0 1.161206 1.130586 -1.281871 5 6 0 -1.439927 -0.284466 0.210609 6 1 0 -2.068418 -1.187125 0.273724 7 6 0 0.162999 1.885966 0.415611 8 1 0 0.824406 2.714347 0.715583 9 6 0 -1.188507 2.091424 0.299792 10 6 0 -2.020517 0.986790 0.210056 11 6 0 -0.881525 -0.131546 2.236616 12 6 0 -0.112386 1.034040 2.412747 13 1 0 -1.693813 3.064932 0.398157 14 1 0 -3.118799 1.028808 0.268139 15 6 0 1.306431 0.600925 2.575280 16 6 0 0.060896 -1.287852 2.334593 17 8 0 1.366710 -0.806751 2.531497 18 8 0 2.370892 1.178493 2.733903 19 8 0 -0.065429 -2.500944 2.278100 20 1 0 1.753330 0.444582 0.279916 21 1 0 0.409189 -1.378143 -0.102537 22 1 0 -1.927170 -0.271205 2.521034 23 1 0 -0.456774 1.977033 2.834202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125571 0.000000 3 C 1.518694 2.162327 0.000000 4 H 2.172666 2.261392 1.125485 0.000000 5 C 1.511419 2.135400 2.539600 3.315986 0.000000 6 H 2.234309 2.627831 3.527910 4.268738 1.101716 7 C 2.499244 3.195674 1.484208 2.109137 2.705951 8 H 3.490072 4.159156 2.197985 2.571295 3.791448 9 C 2.860986 3.382517 2.486825 2.990990 2.390820 10 C 2.489142 2.935564 2.897768 3.517085 1.397561 11 C 2.826317 3.870034 3.164234 4.259751 2.107107 12 C 3.229410 4.293765 2.861771 3.909164 2.889677 13 H 3.947506 4.375511 3.486158 3.836055 3.364238 14 H 3.440264 3.738821 3.992296 4.553167 2.132278 15 C 3.501750 4.587148 2.895265 3.896056 3.730693 16 C 2.924638 3.972640 3.400717 4.487576 2.787572 17 O 3.349678 4.417988 3.256552 4.282205 3.679200 18 O 4.347737 5.348292 3.409561 4.194291 4.798917 19 O 3.427084 4.295259 4.231415 5.231256 3.328144 20 H 2.178576 2.932864 1.123699 1.805655 3.276156 21 H 1.122889 1.798563 2.178250 2.872296 2.171041 22 H 3.503617 4.410366 4.056420 5.095604 2.361281 23 H 4.102386 5.089808 3.580343 4.502931 3.600584 6 7 8 9 10 6 H 0.000000 7 C 3.800426 0.000000 8 H 4.877002 1.101661 0.000000 9 C 3.394673 1.371932 2.147728 0.000000 10 C 2.175375 2.370340 3.366541 1.385824 0.000000 11 C 2.525056 2.911605 3.650048 2.964308 2.579714 12 C 3.651719 2.188645 2.565419 2.596282 2.914626 13 H 4.270340 2.199550 2.562245 1.101239 2.112059 14 H 2.452282 3.395095 4.311626 2.203675 1.100619 15 C 4.459135 2.760967 2.856112 3.691091 4.100215 16 C 2.965013 3.710261 4.384260 4.137745 3.744320 17 O 4.128235 3.629961 3.998721 4.461957 4.480980 18 O 5.599652 3.278687 2.970536 4.407683 5.068632 19 O 3.123397 4.771376 5.516569 5.124925 4.501496 20 H 4.155509 2.150617 2.490891 3.371482 3.813239 21 H 2.513283 3.314136 4.194068 3.840885 3.405010 22 H 2.430898 3.668107 4.443462 3.325892 2.632848 23 H 4.377823 2.498399 2.583332 2.640408 3.211233 11 12 13 14 15 11 C 0.000000 12 C 1.407547 0.000000 13 H 3.775873 3.268640 0.000000 14 H 3.197924 3.692951 2.488633 0.000000 15 C 2.332028 1.492330 4.451142 5.008857 0.000000 16 C 1.494925 2.329661 5.076960 4.443827 2.275251 17 O 2.365886 2.364390 5.376604 5.349005 1.409646 18 O 3.541428 2.508122 5.053335 6.019893 1.221402 19 O 2.506348 3.537860 6.096295 5.081551 3.404689 20 H 3.332125 2.894361 4.331629 4.907046 2.343685 21 H 2.948149 3.523822 4.941076 4.286900 3.448545 22 H 1.092599 2.238042 3.961172 2.861040 3.349586 23 H 2.232404 1.088790 2.940767 3.817092 2.251579 16 17 18 19 20 16 C 0.000000 17 O 1.405482 0.000000 18 O 3.402703 2.233952 0.000000 19 O 1.220959 2.232828 4.436403 0.000000 20 H 3.176060 2.604789 2.634780 3.997092 0.000000 21 H 2.463546 2.860327 4.293025 2.674580 2.296805 22 H 2.240700 3.337149 4.540956 2.914933 4.368185 23 H 3.343212 3.341583 2.939970 4.529313 3.709089 21 22 23 21 H 0.000000 22 H 3.683342 0.000000 23 H 4.542195 2.704573 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985017 -0.805139 1.423303 2 1 0 1.776016 -1.141669 2.149924 3 6 0 0.888909 0.709760 1.471020 4 1 0 1.560077 1.105439 2.283231 5 6 0 1.361984 -1.351948 0.065627 6 1 0 1.257768 -2.439613 -0.075442 7 6 0 1.317277 1.350172 0.202459 8 1 0 1.120872 2.431370 0.124398 9 6 0 2.257122 0.761123 -0.604951 10 6 0 2.279102 -0.621593 -0.695065 11 6 0 -0.265500 -0.711576 -1.109584 12 6 0 -0.282595 0.695539 -1.139940 13 1 0 2.926460 1.296861 -1.296109 14 1 0 2.881286 -1.188201 -1.421489 15 6 0 -1.397695 1.138244 -0.252465 16 6 0 -1.400959 -1.136938 -0.235170 17 8 0 -2.052798 0.002891 0.266104 18 8 0 -1.842058 2.220538 0.098258 19 8 0 -1.851689 -2.215818 0.116402 20 1 0 -0.157771 1.023597 1.733059 21 1 0 0.022065 -1.265830 1.771681 22 1 0 0.068500 -1.376422 -1.909708 23 1 0 0.061097 1.327726 -1.957056 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2171351 0.9033088 0.6910443 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.2840028988 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004266 0.002672 -0.000664 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.468275234473E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011003461 -0.004682035 0.003106156 2 1 -0.001188975 -0.000318939 0.000357194 3 6 -0.001959140 -0.002202802 -0.000060905 4 1 0.000684553 -0.000826431 -0.000487647 5 6 0.018840575 -0.000863320 -0.005446428 6 1 0.001923186 -0.000414062 -0.000264778 7 6 0.023200949 0.005926971 0.010700885 8 1 0.001833342 0.001633507 -0.000415613 9 6 -0.032684504 0.010025179 -0.005279981 10 6 -0.011413203 -0.016255767 -0.006555945 11 6 -0.001434726 -0.010206180 -0.000512861 12 6 0.011609334 0.000656147 -0.004025593 13 1 0.007306197 0.004119467 0.002659619 14 1 0.000548630 0.007437935 0.000681848 15 6 -0.002713836 0.002834071 0.005143002 16 6 -0.002981218 -0.000601402 -0.001007546 17 8 0.001116150 0.000510796 -0.000559895 18 8 -0.001231673 -0.000589796 -0.000179880 19 8 0.000082321 0.000555521 0.000389057 20 1 0.000987591 -0.000087929 -0.001432898 21 1 -0.000367577 0.000116784 0.001051032 22 1 -0.000737569 0.001193135 0.002918349 23 1 -0.000416947 0.002039152 -0.000777172 ------------------------------------------------------------------- Cartesian Forces: Max 0.032684504 RMS 0.006967193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023602524 RMS 0.003118275 Search for a saddle point. Step number 16 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07899 -0.00642 0.00274 0.00680 0.00810 Eigenvalues --- 0.01279 0.01441 0.01570 0.01603 0.02292 Eigenvalues --- 0.02459 0.02532 0.02871 0.03041 0.03090 Eigenvalues --- 0.03344 0.03653 0.03704 0.03843 0.04086 Eigenvalues --- 0.04287 0.04552 0.04940 0.05059 0.05606 Eigenvalues --- 0.05999 0.06325 0.06955 0.07790 0.07976 Eigenvalues --- 0.08677 0.08886 0.10106 0.11075 0.12540 Eigenvalues --- 0.13005 0.14466 0.16613 0.18610 0.22464 Eigenvalues --- 0.23392 0.25794 0.32717 0.35481 0.38540 Eigenvalues --- 0.39360 0.40054 0.40190 0.40573 0.41158 Eigenvalues --- 0.42341 0.42417 0.43916 0.44617 0.45805 Eigenvalues --- 0.50831 0.51454 0.78273 0.93805 0.95160 Eigenvalues --- 0.96773 1.44390 1.47331 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D67 1 -0.58354 -0.51720 -0.17941 0.16418 0.13895 D76 D69 D75 D81 D82 1 0.13893 -0.13720 0.11580 -0.11490 -0.11405 RFO step: Lambda0=2.379083978D-04 Lambda=-1.13831816D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.05488884 RMS(Int)= 0.00215590 Iteration 2 RMS(Cart)= 0.00219406 RMS(Int)= 0.00082109 Iteration 3 RMS(Cart)= 0.00000191 RMS(Int)= 0.00082108 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12702 -0.00011 0.00000 0.00399 0.00399 2.13101 R2 2.86992 0.00484 0.00000 0.00685 0.00699 2.87691 R3 2.85617 -0.01102 0.00000 -0.05842 -0.05768 2.79849 R4 2.12195 0.00007 0.00000 -0.00023 -0.00023 2.12173 R5 2.12686 0.00036 0.00000 -0.00014 -0.00014 2.12672 R6 2.80475 0.00531 0.00000 0.01414 0.01372 2.81846 R7 2.12348 0.00013 0.00000 0.00004 0.00004 2.12352 R8 2.08194 -0.00077 0.00000 0.00045 0.00045 2.08239 R9 2.64101 0.00873 0.00000 -0.01807 -0.01835 2.62265 R10 3.98186 0.00323 0.00000 0.09578 0.09522 4.07708 R11 2.08184 0.00222 0.00000 -0.00056 -0.00056 2.08128 R12 2.59258 0.02360 0.00000 0.03351 0.03346 2.62603 R13 4.13594 -0.00065 0.00000 -0.03704 -0.03635 4.09959 R14 2.61883 0.00883 0.00000 0.03822 0.03772 2.65655 R15 2.08104 0.00053 0.00000 -0.00103 -0.00103 2.08001 R16 2.07987 -0.00023 0.00000 -0.00151 -0.00151 2.07836 R17 2.65988 0.00885 0.00000 -0.00093 -0.00073 2.65915 R18 2.82500 -0.00193 0.00000 -0.00729 -0.00736 2.81764 R19 2.06471 0.00131 0.00000 0.00285 0.00285 2.06757 R20 2.82009 -0.00381 0.00000 -0.00469 -0.00458 2.81551 R21 2.05751 0.00160 0.00000 0.00128 0.00128 2.05880 R22 2.66384 0.00060 0.00000 -0.00117 -0.00115 2.66269 R23 2.30812 -0.00138 0.00000 -0.00042 -0.00042 2.30769 R24 2.65598 0.00148 0.00000 0.01060 0.01051 2.66649 R25 2.30728 -0.00058 0.00000 -0.00091 -0.00091 2.30637 A1 1.89909 0.00077 0.00000 -0.00485 -0.00529 1.89380 A2 1.87177 -0.00198 0.00000 -0.01602 -0.01600 1.85576 A3 1.85428 0.00068 0.00000 -0.00001 0.00011 1.85439 A4 1.98765 0.00243 0.00000 -0.00591 -0.00605 1.98160 A5 1.92328 -0.00126 0.00000 0.00283 0.00302 1.92630 A6 1.92213 -0.00073 0.00000 0.02336 0.02330 1.94543 A7 1.91306 -0.00059 0.00000 -0.00889 -0.00822 1.90484 A8 1.96631 0.00152 0.00000 0.00939 0.00812 1.97444 A9 1.92289 -0.00082 0.00000 0.00025 0.00028 1.92317 A10 1.86815 0.00055 0.00000 0.00759 0.00789 1.87605 A11 1.86397 -0.00041 0.00000 -0.00514 -0.00534 1.85863 A12 1.92585 -0.00032 0.00000 -0.00391 -0.00342 1.92243 A13 2.03599 -0.00156 0.00000 0.00617 0.00632 2.04232 A14 2.05278 0.00370 0.00000 0.02032 0.01975 2.07253 A15 1.77053 -0.00191 0.00000 0.00394 0.00341 1.77395 A16 2.10402 -0.00246 0.00000 -0.02004 -0.02005 2.08397 A17 1.72699 -0.00010 0.00000 -0.03335 -0.03300 1.69398 A18 1.61527 0.00272 0.00000 0.01469 0.01507 1.63034 A19 2.01815 0.00244 0.00000 0.02358 0.02370 2.04185 A20 2.11235 -0.00338 0.00000 -0.01889 -0.01846 2.09389 A21 1.75605 -0.00343 0.00000 -0.01650 -0.01705 1.73900 A22 2.09649 0.00081 0.00000 0.00271 0.00218 2.09867 A23 1.69085 0.00074 0.00000 -0.01787 -0.01774 1.67311 A24 1.58217 0.00293 0.00000 0.01190 0.01174 1.59391 A25 2.06864 -0.00494 0.00000 -0.00654 -0.00653 2.06210 A26 2.18569 -0.00656 0.00000 -0.11482 -0.11557 2.07011 A27 2.02077 0.01139 0.00000 0.12588 0.12602 2.14680 A28 2.06646 -0.00015 0.00000 -0.01145 -0.01181 2.05466 A29 2.03673 0.00778 0.00000 0.12681 0.12694 2.16367 A30 2.17153 -0.00774 0.00000 -0.10948 -0.11027 2.06127 A31 1.90205 0.00016 0.00000 -0.04165 -0.04211 1.85994 A32 1.74563 0.00046 0.00000 0.03946 0.03967 1.78530 A33 1.55819 0.00030 0.00000 0.00823 0.00817 1.56636 A34 1.86277 -0.00080 0.00000 0.00733 0.00753 1.87030 A35 2.20960 0.00027 0.00000 -0.00472 -0.00447 2.20513 A36 2.07990 0.00008 0.00000 -0.00435 -0.00474 2.07515 A37 1.85137 0.00065 0.00000 0.03559 0.03574 1.88711 A38 1.66366 0.00201 0.00000 0.01826 0.01816 1.68181 A39 1.62671 -0.00142 0.00000 -0.05714 -0.05721 1.56950 A40 1.86796 -0.00052 0.00000 -0.00222 -0.00310 1.86486 A41 2.20534 0.00083 0.00000 0.00503 0.00575 2.21109 A42 2.10590 -0.00079 0.00000 0.00241 0.00246 2.10836 A43 1.90402 0.00055 0.00000 0.00233 0.00244 1.90647 A44 2.35390 -0.00035 0.00000 -0.00160 -0.00167 2.35223 A45 2.02526 -0.00020 0.00000 -0.00070 -0.00077 2.02449 A46 1.90723 -0.00036 0.00000 -0.00575 -0.00608 1.90115 A47 2.34654 0.00026 0.00000 0.00511 0.00499 2.35153 A48 2.02941 0.00010 0.00000 0.00075 0.00064 2.03005 A49 1.88225 0.00118 0.00000 -0.00024 -0.00033 1.88192 D1 -0.09039 -0.00081 0.00000 -0.09563 -0.09563 -0.18601 D2 1.98770 0.00046 0.00000 -0.08608 -0.08608 1.90163 D3 -2.13663 0.00053 0.00000 -0.08422 -0.08445 -2.22108 D4 -2.17710 -0.00039 0.00000 -0.06811 -0.06805 -2.24515 D5 -0.09901 0.00087 0.00000 -0.05856 -0.05850 -0.15751 D6 2.05984 0.00094 0.00000 -0.05669 -0.05687 2.00297 D7 1.93616 -0.00025 0.00000 -0.09686 -0.09687 1.83930 D8 -2.26893 0.00102 0.00000 -0.08731 -0.08732 -2.35625 D9 -0.11008 0.00109 0.00000 -0.08544 -0.08569 -0.19577 D10 1.23778 -0.00011 0.00000 0.08835 0.08795 1.32574 D11 -1.46311 0.00127 0.00000 0.07886 0.07898 -1.38413 D12 3.09153 -0.00189 0.00000 0.05368 0.05340 -3.13825 D13 -2.94329 0.00099 0.00000 0.06744 0.06686 -2.87643 D14 0.63901 0.00237 0.00000 0.05795 0.05788 0.69689 D15 -1.08954 -0.00079 0.00000 0.03277 0.03230 -1.05724 D16 -0.77275 0.00056 0.00000 0.08515 0.08488 -0.68787 D17 2.80955 0.00194 0.00000 0.07566 0.07590 2.88545 D18 1.08100 -0.00122 0.00000 0.05048 0.05032 1.13132 D19 2.98158 -0.00066 0.00000 0.01670 0.01569 2.99726 D20 -0.51360 -0.00086 0.00000 0.04011 0.03980 -0.47380 D21 1.18377 -0.00041 0.00000 0.03894 0.03854 1.22231 D22 -1.19756 -0.00011 0.00000 0.01638 0.01572 -1.18183 D23 1.59045 -0.00031 0.00000 0.03980 0.03984 1.63029 D24 -2.99536 0.00014 0.00000 0.03863 0.03857 -2.95679 D25 0.82437 -0.00045 0.00000 0.01251 0.01201 0.83637 D26 -2.67081 -0.00065 0.00000 0.03592 0.03612 -2.63469 D27 -0.97344 -0.00020 0.00000 0.03475 0.03486 -0.93858 D28 -0.59884 -0.00162 0.00000 -0.00448 -0.00460 -0.60344 D29 2.67595 -0.00009 0.00000 -0.04179 -0.04485 2.63110 D30 3.00136 -0.00051 0.00000 -0.02179 -0.02105 2.98032 D31 -0.00703 0.00102 0.00000 -0.05910 -0.06129 -0.06833 D32 1.22198 -0.00164 0.00000 0.01176 0.01175 1.23372 D33 -1.78642 -0.00011 0.00000 -0.02554 -0.02850 -1.81492 D34 1.11273 0.00051 0.00000 0.04255 0.04142 1.15415 D35 -0.83691 0.00115 0.00000 0.03067 0.03064 -0.80628 D36 -2.92296 0.00097 0.00000 0.03012 0.02963 -2.89332 D37 -3.08157 -0.00174 0.00000 0.03951 0.03867 -3.04290 D38 1.25197 -0.00110 0.00000 0.02763 0.02788 1.27985 D39 -0.83408 -0.00128 0.00000 0.02708 0.02688 -0.80719 D40 -0.96148 -0.00370 0.00000 0.01716 0.01638 -0.94510 D41 -2.91112 -0.00306 0.00000 0.00529 0.00560 -2.90553 D42 1.28602 -0.00324 0.00000 0.00473 0.00459 1.29061 D43 0.61138 -0.00152 0.00000 0.00560 0.00540 0.61679 D44 -2.67269 -0.00151 0.00000 0.05587 0.05279 -2.61990 D45 -2.89947 -0.00146 0.00000 0.03392 0.03440 -2.86507 D46 0.09964 -0.00144 0.00000 0.08419 0.08179 0.18143 D47 -1.18309 0.00120 0.00000 0.02044 0.02094 -1.16215 D48 1.81602 0.00121 0.00000 0.07071 0.06832 1.88435 D49 -1.01628 0.00271 0.00000 0.04665 0.04690 -0.96938 D50 0.89388 0.00297 0.00000 0.05761 0.05802 0.95189 D51 3.00936 0.00221 0.00000 0.05412 0.05442 3.06378 D52 -3.07174 0.00077 0.00000 0.03082 0.03070 -3.04103 D53 -1.16158 0.00103 0.00000 0.04178 0.04182 -1.11976 D54 0.95390 0.00027 0.00000 0.03829 0.03823 0.99213 D55 1.10912 -0.00053 0.00000 0.02785 0.02838 1.13750 D56 3.01928 -0.00028 0.00000 0.03881 0.03950 3.05878 D57 -1.14843 -0.00104 0.00000 0.03531 0.03590 -1.11252 D58 -0.02551 -0.00027 0.00000 -0.03901 -0.03842 -0.06393 D59 2.97175 -0.00059 0.00000 0.02163 0.01854 2.99029 D60 -3.03794 0.00103 0.00000 -0.06610 -0.06802 -3.10596 D61 -0.04067 0.00071 0.00000 -0.00546 -0.01107 -0.05174 D62 -0.07877 0.00081 0.00000 -0.03957 -0.03935 -0.11812 D63 -1.83989 -0.00146 0.00000 -0.07202 -0.07180 -1.91168 D64 1.78035 -0.00011 0.00000 -0.08349 -0.08311 1.69724 D65 1.79195 0.00104 0.00000 -0.00887 -0.00902 1.78293 D66 0.03083 -0.00123 0.00000 -0.04132 -0.04146 -0.01062 D67 -2.63212 0.00011 0.00000 -0.05279 -0.05277 -2.68489 D68 -1.89072 0.00013 0.00000 -0.01282 -0.01298 -1.90370 D69 2.63135 -0.00213 0.00000 -0.04527 -0.04542 2.58593 D70 -0.03160 -0.00079 0.00000 -0.05674 -0.05673 -0.08833 D71 1.95491 0.00085 0.00000 0.00366 0.00355 1.95846 D72 -1.18304 -0.00012 0.00000 -0.03486 -0.03494 -1.21799 D73 -0.02516 0.00075 0.00000 0.03087 0.03093 0.00577 D74 3.12007 -0.00022 0.00000 -0.00765 -0.00757 3.11250 D75 -2.67344 0.00147 0.00000 0.03498 0.03484 -2.63860 D76 0.47179 0.00051 0.00000 -0.00354 -0.00366 0.46814 D77 -1.92307 0.00010 0.00000 -0.00446 -0.00461 -1.92768 D78 1.22282 -0.00069 0.00000 -0.01251 -0.01263 1.21019 D79 -0.02721 0.00139 0.00000 0.03948 0.03944 0.01223 D80 3.11868 0.00060 0.00000 0.03142 0.03142 -3.13308 D81 2.66856 0.00067 0.00000 0.05113 0.05116 2.71973 D82 -0.46873 -0.00012 0.00000 0.04307 0.04314 -0.42558 D83 0.01128 -0.00089 0.00000 -0.01983 -0.01987 -0.00859 D84 -3.13370 -0.00027 0.00000 -0.01348 -0.01354 3.13594 D85 0.00804 0.00017 0.00000 -0.00611 -0.00611 0.00193 D86 -3.13645 0.00094 0.00000 0.02457 0.02441 -3.11204 Item Value Threshold Converged? Maximum Force 0.023603 0.000450 NO RMS Force 0.003118 0.000300 NO Maximum Displacement 0.225981 0.001800 NO RMS Displacement 0.054817 0.001200 NO Predicted change in Energy=-6.427570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141615 -0.440047 -0.497705 2 1 0 -0.364826 -0.502431 -1.601311 3 6 0 0.807887 0.726370 -0.261912 4 1 0 1.191752 1.095872 -1.253208 5 6 0 -1.447698 -0.286371 0.183169 6 1 0 -2.075364 -1.187793 0.271303 7 6 0 0.159225 1.879967 0.425784 8 1 0 0.816753 2.700396 0.753750 9 6 0 -1.207599 2.090325 0.289276 10 6 0 -2.046463 0.965499 0.203808 11 6 0 -0.849255 -0.176609 2.253098 12 6 0 -0.119353 1.017821 2.396933 13 1 0 -1.590359 3.120844 0.344569 14 1 0 -3.133826 1.126051 0.242161 15 6 0 1.303582 0.631302 2.610645 16 6 0 0.122684 -1.302003 2.362590 17 8 0 1.413167 -0.773059 2.576865 18 8 0 2.342945 1.244948 2.796228 19 8 0 0.033999 -2.519012 2.338238 20 1 0 1.705909 0.383840 0.320307 21 1 0 0.353866 -1.409151 -0.222121 22 1 0 -1.887102 -0.342876 2.556913 23 1 0 -0.498531 1.972683 2.759433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127680 0.000000 3 C 1.522393 2.163145 0.000000 4 H 2.169724 2.258026 1.125413 0.000000 5 C 1.480897 2.098490 2.512250 3.307638 0.000000 6 H 2.211308 2.627232 3.501639 4.267706 1.101951 7 C 2.515114 3.171681 1.491467 2.121304 2.708151 8 H 3.513829 4.147354 2.220006 2.596729 3.791316 9 C 2.856298 3.317675 2.495268 3.020774 2.391148 10 C 2.469033 2.870745 2.901963 3.553298 1.387849 11 C 2.852554 3.898371 3.144322 4.251952 2.157496 12 C 3.241111 4.284551 2.830931 3.879255 2.892433 13 H 3.935508 4.291445 3.442805 3.793882 3.414017 14 H 3.457367 3.703741 3.993862 4.576861 2.200328 15 C 3.591409 4.670065 2.916562 3.893288 3.782103 16 C 2.999018 4.073020 3.387006 4.468412 2.871843 17 O 3.461390 4.548808 3.267002 4.267480 3.761807 18 O 4.456707 5.451945 3.460859 4.212529 4.852008 19 O 3.520726 4.443615 4.229915 5.225540 3.438668 20 H 2.182035 2.960749 1.123721 1.802026 3.226952 21 H 1.122769 1.800229 2.183613 2.835548 2.161141 22 H 3.519496 4.430983 4.043763 5.105523 2.414732 23 H 4.069103 5.015989 3.519736 4.441524 3.555471 6 7 8 9 10 6 H 0.000000 7 C 3.798474 0.000000 8 H 4.869817 1.101367 0.000000 9 C 3.391077 1.389637 2.164699 0.000000 10 C 2.154544 2.398038 3.392685 1.405785 0.000000 11 C 2.540344 2.930121 3.647024 3.020595 2.633877 12 C 3.634421 2.169407 2.531285 2.603221 2.919981 13 H 4.336468 2.146489 2.477578 1.100696 2.207568 14 H 2.544615 3.383237 4.283381 2.154622 1.099820 15 C 4.494319 2.764477 2.822448 3.718000 4.138521 16 C 3.036106 3.725249 4.369130 4.192395 3.808820 17 O 4.202079 3.638415 3.967915 4.505601 4.541258 18 O 5.640472 3.284948 2.935866 4.427847 5.105452 19 O 3.239410 4.798351 5.510493 5.194786 4.585405 20 H 4.095175 2.154472 2.518909 3.376622 3.798973 21 H 2.488700 3.357970 4.249114 3.866010 3.403228 22 H 2.444042 3.697323 4.452385 3.394756 2.697100 23 H 4.320394 2.426346 2.506451 2.572604 3.153052 11 12 13 14 15 11 C 0.000000 12 C 1.407163 0.000000 13 H 3.881355 3.286147 0.000000 14 H 3.310597 3.706993 2.524278 0.000000 15 C 2.327072 1.489904 4.439348 5.054214 0.000000 16 C 1.491028 2.332669 5.154464 4.582196 2.278974 17 O 2.362018 2.363947 5.400629 5.452761 1.409035 18 O 3.536375 2.504782 5.000050 6.044205 1.221179 19 O 2.504843 3.540643 6.198486 5.264516 3.407422 20 H 3.252482 2.836527 4.284526 4.896939 2.338537 21 H 3.015521 3.601885 4.962056 4.336681 3.618007 22 H 1.094110 2.236521 4.120665 3.011668 3.336521 23 H 2.235808 1.089469 2.888240 3.741420 2.251455 16 17 18 19 20 16 C 0.000000 17 O 1.411043 0.000000 18 O 3.406547 2.232702 0.000000 19 O 1.220479 2.237722 4.439412 0.000000 20 H 3.085383 2.552678 2.697685 3.910739 0.000000 21 H 2.597240 3.059584 4.484540 2.808834 2.310209 22 H 2.235380 3.328247 4.524572 2.911016 4.294211 23 H 3.356629 3.350674 2.933417 4.542721 3.651480 21 22 23 21 H 0.000000 22 H 3.725844 0.000000 23 H 4.588359 2.707574 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.081462 -0.865471 1.387504 2 1 0 1.944617 -1.157407 2.051883 3 6 0 0.892231 0.642534 1.475779 4 1 0 1.522151 1.044828 2.317155 5 6 0 1.424185 -1.339868 0.027156 6 1 0 1.322843 -2.419899 -0.166643 7 6 0 1.297199 1.357603 0.231131 8 1 0 1.057868 2.430968 0.170982 9 6 0 2.265016 0.808534 -0.601302 10 6 0 2.305507 -0.589908 -0.738973 11 6 0 -0.300602 -0.704803 -1.102707 12 6 0 -0.288464 0.702294 -1.096488 13 1 0 2.901137 1.487517 -1.189405 14 1 0 2.970799 -1.016105 -1.504053 15 6 0 -1.419638 1.140090 -0.231275 16 6 0 -1.429039 -1.138864 -0.230133 17 8 0 -2.080039 0.004816 0.279022 18 8 0 -1.869956 2.221467 0.113856 19 8 0 -1.899891 -2.217791 0.092023 20 1 0 -0.174678 0.885190 1.731849 21 1 0 0.179301 -1.396924 1.792811 22 1 0 0.008249 -1.352258 -1.928836 23 1 0 0.099664 1.353315 -1.879093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209194 0.8828086 0.6764336 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 470.7198876541 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.011691 -0.004378 -0.003653 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.478322132731E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 0.006314348 -0.001225114 -0.004114355 2 1 0.000569359 -0.000975986 -0.000575806 3 6 -0.000229970 0.001507414 0.001514252 4 1 0.000139154 -0.000004361 0.000006440 5 6 -0.007693761 -0.006011865 0.005051600 6 1 0.001148234 -0.001814250 -0.000286049 7 6 0.004001756 -0.004414827 0.002217429 8 1 0.001923795 0.000583261 -0.002779369 9 6 -0.005839473 -0.002546391 -0.005496337 10 6 0.001421959 0.022492649 -0.005414024 11 6 -0.002445818 -0.002870490 -0.000197762 12 6 0.006608161 -0.002105087 0.001443939 13 1 -0.004598796 -0.003040065 0.003476970 14 1 0.000249242 -0.004685006 0.002181440 15 6 0.000291283 0.001334893 0.001999664 16 6 0.000440781 0.001188302 0.000974938 17 8 -0.001668274 -0.001049310 -0.000919546 18 8 -0.000690743 -0.000076099 0.000172489 19 8 0.000696171 0.001240553 -0.001050925 20 1 0.000697170 -0.000272211 -0.001342146 21 1 -0.000369759 0.000503872 0.002295638 22 1 -0.000159029 0.001316353 -0.001105268 23 1 -0.000805791 0.000923764 0.001946788 ------------------------------------------------------------------- Cartesian Forces: Max 0.022492649 RMS 0.003839363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009101105 RMS 0.001695442 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 --- -0.07892 -0.00313 0.00287 0.00690 0.01045 Eigenvalues --- 0.01320 0.01547 0.01569 0.01597 0.02288 Eigenvalues --- 0.02483 0.02527 0.02880 0.03044 0.03198 Eigenvalues --- 0.03422 0.03716 0.03761 0.03873 0.04074 Eigenvalues --- 0.04519 0.04768 0.05036 0.05517 0.05865 Eigenvalues --- 0.06264 0.06943 0.07207 0.07914 0.08067 Eigenvalues --- 0.08753 0.09205 0.10121 0.11213 0.12531 Eigenvalues --- 0.13090 0.14497 0.16583 0.18685 0.22815 Eigenvalues --- 0.23554 0.25931 0.32854 0.35869 0.38539 Eigenvalues --- 0.39362 0.40079 0.40197 0.40576 0.41295 Eigenvalues --- 0.42345 0.42420 0.44089 0.44648 0.45848 Eigenvalues --- 0.50828 0.51469 0.78250 0.93861 0.95155 Eigenvalues --- 0.96784 1.44374 1.47349 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D67 1 0.58036 0.52209 0.17623 -0.16284 -0.13870 D69 D76 D75 D81 D82 1 0.13825 -0.13789 -0.11567 0.11437 0.11396 RFO step: Lambda0=6.527304167D-05 Lambda=-4.00192154D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08381137 RMS(Int)= 0.00342968 Iteration 2 RMS(Cart)= 0.00415502 RMS(Int)= 0.00080913 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00080911 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13101 0.00050 0.00000 -0.00275 -0.00275 2.12826 R2 2.87691 0.00005 0.00000 -0.00371 -0.00324 2.87367 R3 2.79849 0.00605 0.00000 0.01145 0.01181 2.81030 R4 2.12173 -0.00003 0.00000 0.00201 0.00201 2.12374 R5 2.12672 0.00004 0.00000 0.00110 0.00110 2.12782 R6 2.81846 0.00023 0.00000 -0.00060 -0.00058 2.81788 R7 2.12352 -0.00006 0.00000 0.00011 0.00011 2.12364 R8 2.08239 0.00081 0.00000 0.00083 0.00083 2.08322 R9 2.62265 0.00831 0.00000 0.00949 0.00916 2.63181 R10 4.07708 -0.00042 0.00000 -0.00555 -0.00585 4.07123 R11 2.08128 0.00076 0.00000 0.00121 0.00121 2.08249 R12 2.62603 0.00910 0.00000 0.00489 0.00496 2.63099 R13 4.09959 0.00347 0.00000 0.00141 0.00159 4.10118 R14 2.65655 -0.00807 0.00000 -0.00787 -0.00815 2.64840 R15 2.08001 -0.00107 0.00000 -0.00229 -0.00229 2.07772 R16 2.07836 -0.00085 0.00000 -0.00174 -0.00174 2.07662 R17 2.65915 0.00158 0.00000 -0.00021 -0.00027 2.65888 R18 2.81764 -0.00113 0.00000 0.00296 0.00296 2.82060 R19 2.06757 -0.00036 0.00000 -0.00146 -0.00146 2.06611 R20 2.81551 -0.00120 0.00000 0.00447 0.00455 2.82006 R21 2.05880 0.00174 0.00000 0.00520 0.00520 2.06400 R22 2.66269 0.00030 0.00000 0.00151 0.00143 2.66412 R23 2.30769 -0.00060 0.00000 -0.00114 -0.00114 2.30656 R24 2.66649 -0.00106 0.00000 -0.00067 -0.00081 2.66568 R25 2.30637 -0.00127 0.00000 -0.00009 -0.00009 2.30628 A1 1.89380 0.00021 0.00000 0.01088 0.01175 1.90554 A2 1.85576 0.00035 0.00000 0.01365 0.01445 1.87022 A3 1.85439 0.00017 0.00000 0.00004 -0.00030 1.85410 A4 1.98160 -0.00085 0.00000 0.00385 0.00072 1.98232 A5 1.92630 0.00038 0.00000 -0.00772 -0.00705 1.91925 A6 1.94543 -0.00018 0.00000 -0.01905 -0.01817 1.92726 A7 1.90484 -0.00048 0.00000 -0.00058 0.00080 1.90564 A8 1.97444 0.00042 0.00000 0.01017 0.00685 1.98129 A9 1.92317 0.00002 0.00000 -0.00423 -0.00364 1.91953 A10 1.87605 0.00047 0.00000 -0.00476 -0.00384 1.87221 A11 1.85863 -0.00035 0.00000 -0.00144 -0.00195 1.85667 A12 1.92243 -0.00012 0.00000 0.00015 0.00126 1.92369 A13 2.04232 -0.00044 0.00000 -0.01770 -0.01686 2.02546 A14 2.07253 -0.00060 0.00000 0.01643 0.01544 2.08797 A15 1.77395 -0.00099 0.00000 -0.02410 -0.02532 1.74863 A16 2.08397 0.00118 0.00000 0.00915 0.00915 2.09312 A17 1.69398 -0.00025 0.00000 0.01865 0.01939 1.71337 A18 1.63034 0.00097 0.00000 -0.01170 -0.01123 1.61911 A19 2.04185 -0.00143 0.00000 -0.01434 -0.01384 2.02801 A20 2.09389 0.00046 0.00000 -0.00486 -0.00548 2.08842 A21 1.73900 -0.00015 0.00000 0.00301 0.00152 1.74052 A22 2.09867 0.00071 0.00000 0.00244 0.00127 2.09994 A23 1.67311 0.00031 0.00000 0.02791 0.02873 1.70184 A24 1.59391 0.00072 0.00000 0.02015 0.02035 1.61426 A25 2.06210 0.00026 0.00000 -0.00126 -0.00186 2.06024 A26 2.07011 0.00495 0.00000 0.02781 0.02730 2.09741 A27 2.14680 -0.00531 0.00000 -0.03091 -0.03099 2.11581 A28 2.05466 0.00030 0.00000 0.00658 0.00549 2.06015 A29 2.16367 -0.00496 0.00000 -0.03726 -0.03717 2.12649 A30 2.06127 0.00452 0.00000 0.02612 0.02565 2.08692 A31 1.85994 0.00153 0.00000 0.02185 0.01926 1.87920 A32 1.78530 -0.00022 0.00000 -0.03965 -0.03859 1.74672 A33 1.56636 -0.00115 0.00000 -0.00268 -0.00142 1.56495 A34 1.87030 -0.00121 0.00000 -0.00172 -0.00162 1.86868 A35 2.20513 0.00006 0.00000 -0.00516 -0.00455 2.20058 A36 2.07515 0.00117 0.00000 0.01678 0.01616 2.09131 A37 1.88711 -0.00180 0.00000 -0.00972 -0.01233 1.87478 A38 1.68181 0.00093 0.00000 0.05076 0.05189 1.73370 A39 1.56950 0.00122 0.00000 -0.00366 -0.00265 1.56685 A40 1.86486 0.00102 0.00000 0.00290 0.00259 1.86746 A41 2.21109 -0.00087 0.00000 -0.00722 -0.00665 2.20444 A42 2.10836 -0.00035 0.00000 -0.01141 -0.01213 2.09623 A43 1.90647 -0.00108 0.00000 -0.00385 -0.00371 1.90276 A44 2.35223 0.00023 0.00000 0.00107 0.00099 2.35322 A45 2.02449 0.00085 0.00000 0.00279 0.00272 2.02720 A46 1.90115 0.00064 0.00000 0.00025 0.00017 1.90132 A47 2.35153 0.00022 0.00000 0.00074 0.00063 2.35216 A48 2.03005 -0.00086 0.00000 -0.00025 -0.00036 2.02969 A49 1.88192 0.00063 0.00000 0.00263 0.00256 1.88448 D1 -0.18601 0.00014 0.00000 0.16984 0.16984 -0.01617 D2 1.90163 0.00067 0.00000 0.16997 0.16995 2.07157 D3 -2.22108 0.00083 0.00000 0.17435 0.17382 -2.04726 D4 -2.24515 0.00008 0.00000 0.14314 0.14316 -2.10199 D5 -0.15751 0.00061 0.00000 0.14326 0.14326 -0.01425 D6 2.00297 0.00077 0.00000 0.14764 0.14713 2.15010 D7 1.83930 0.00067 0.00000 0.17188 0.17231 2.01161 D8 -2.35625 0.00120 0.00000 0.17201 0.17242 -2.18383 D9 -0.19577 0.00137 0.00000 0.17639 0.17628 -0.01948 D10 1.32574 0.00026 0.00000 -0.11366 -0.11374 1.21199 D11 -1.38413 -0.00038 0.00000 -0.13486 -0.13492 -1.51905 D12 -3.13825 -0.00076 0.00000 -0.11177 -0.11096 3.03397 D13 -2.87643 0.00026 0.00000 -0.08895 -0.08892 -2.96535 D14 0.69689 -0.00038 0.00000 -0.11015 -0.11010 0.58679 D15 -1.05724 -0.00076 0.00000 -0.08706 -0.08614 -1.14337 D16 -0.68787 -0.00005 0.00000 -0.11181 -0.11223 -0.80010 D17 2.88545 -0.00069 0.00000 -0.13301 -0.13341 2.75203 D18 1.13132 -0.00106 0.00000 -0.10992 -0.10945 1.02188 D19 2.99726 0.00051 0.00000 -0.03888 -0.03981 2.95745 D20 -0.47380 -0.00023 0.00000 -0.09323 -0.09340 -0.56720 D21 1.22231 0.00063 0.00000 -0.06883 -0.06986 1.15245 D22 -1.18183 0.00048 0.00000 -0.03657 -0.03721 -1.21904 D23 1.63029 -0.00026 0.00000 -0.09091 -0.09080 1.53949 D24 -2.95679 0.00061 0.00000 -0.06651 -0.06725 -3.02404 D25 0.83637 0.00027 0.00000 -0.04086 -0.04101 0.79537 D26 -2.63469 -0.00047 0.00000 -0.09520 -0.09460 -2.72929 D27 -0.93858 0.00039 0.00000 -0.07080 -0.07105 -1.00963 D28 -0.60344 -0.00025 0.00000 0.00207 0.00255 -0.60089 D29 2.63110 0.00131 0.00000 0.05930 0.05901 2.69011 D30 2.98032 -0.00048 0.00000 -0.01300 -0.01307 2.96725 D31 -0.06833 0.00108 0.00000 0.04423 0.04340 -0.02493 D32 1.23372 -0.00095 0.00000 -0.02926 -0.03046 1.20327 D33 -1.81492 0.00061 0.00000 0.02797 0.02601 -1.78891 D34 1.15415 -0.00027 0.00000 -0.07584 -0.07726 1.07689 D35 -0.80628 0.00061 0.00000 -0.06546 -0.06608 -0.87235 D36 -2.89332 -0.00029 0.00000 -0.07738 -0.07816 -2.97148 D37 -3.04290 -0.00106 0.00000 -0.09500 -0.09585 -3.13875 D38 1.27985 -0.00018 0.00000 -0.08462 -0.08466 1.19519 D39 -0.80719 -0.00108 0.00000 -0.09654 -0.09675 -0.90394 D40 -0.94510 0.00028 0.00000 -0.08515 -0.08588 -1.03098 D41 -2.90553 0.00116 0.00000 -0.07477 -0.07470 -2.98022 D42 1.29061 0.00026 0.00000 -0.08669 -0.08678 1.20383 D43 0.61679 0.00010 0.00000 -0.01251 -0.01300 0.60378 D44 -2.61990 -0.00135 0.00000 -0.06387 -0.06548 -2.68538 D45 -2.86507 -0.00108 0.00000 -0.07186 -0.07175 -2.93681 D46 0.18143 -0.00253 0.00000 -0.12323 -0.12422 0.05721 D47 -1.16215 -0.00022 0.00000 -0.02728 -0.02598 -1.18813 D48 1.88435 -0.00167 0.00000 -0.07864 -0.07846 1.80589 D49 -0.96938 -0.00167 0.00000 -0.09319 -0.09185 -1.06124 D50 0.95189 -0.00065 0.00000 -0.07262 -0.07187 0.88002 D51 3.06378 -0.00078 0.00000 -0.08128 -0.08048 2.98330 D52 -3.04103 -0.00024 0.00000 -0.08594 -0.08522 -3.12625 D53 -1.11976 0.00079 0.00000 -0.06537 -0.06524 -1.18500 D54 0.99213 0.00066 0.00000 -0.07402 -0.07385 0.91828 D55 1.13750 -0.00108 0.00000 -0.09352 -0.09281 1.04469 D56 3.05878 -0.00005 0.00000 -0.07295 -0.07283 2.98595 D57 -1.11252 -0.00018 0.00000 -0.08160 -0.08144 -1.19396 D58 -0.06393 0.00092 0.00000 0.05628 0.05637 -0.00756 D59 2.99029 -0.00105 0.00000 -0.00092 -0.00217 2.98812 D60 -3.10596 0.00182 0.00000 0.10655 0.10601 -2.99995 D61 -0.05174 -0.00015 0.00000 0.04935 0.04747 -0.00427 D62 -0.11812 0.00045 0.00000 0.10947 0.10956 -0.00857 D63 -1.91168 -0.00030 0.00000 0.05517 0.05515 -1.85653 D64 1.69724 0.00013 0.00000 0.09249 0.09229 1.78953 D65 1.78293 0.00036 0.00000 0.07339 0.07346 1.85640 D66 -0.01062 -0.00040 0.00000 0.01909 0.01905 0.00843 D67 -2.68489 0.00003 0.00000 0.05641 0.05620 -2.62869 D68 -1.90370 0.00070 0.00000 0.09755 0.09784 -1.80586 D69 2.58593 -0.00006 0.00000 0.04325 0.04343 2.62936 D70 -0.08833 0.00038 0.00000 0.08057 0.08057 -0.00776 D71 1.95846 0.00132 0.00000 -0.01178 -0.01353 1.94493 D72 -1.21799 0.00142 0.00000 0.01679 0.01540 -1.20258 D73 0.00577 0.00016 0.00000 -0.01867 -0.01826 -0.01250 D74 3.11250 0.00025 0.00000 0.00989 0.01067 3.12317 D75 -2.63860 0.00017 0.00000 -0.03321 -0.03367 -2.67227 D76 0.46814 0.00027 0.00000 -0.00465 -0.00473 0.46340 D77 -1.92768 0.00186 0.00000 -0.02260 -0.02113 -1.94881 D78 1.21019 0.00127 0.00000 -0.02104 -0.01985 1.19035 D79 0.01223 0.00051 0.00000 -0.01365 -0.01399 -0.00176 D80 -3.13308 -0.00008 0.00000 -0.01209 -0.01271 3.13739 D81 2.71973 -0.00009 0.00000 -0.04728 -0.04694 2.67278 D82 -0.42558 -0.00068 0.00000 -0.04572 -0.04566 -0.47125 D83 -0.00859 -0.00041 0.00000 0.00192 0.00248 -0.00610 D84 3.13594 0.00006 0.00000 0.00069 0.00147 3.13742 D85 0.00193 0.00016 0.00000 0.01002 0.00942 0.01135 D86 -3.11204 0.00007 0.00000 -0.01264 -0.01351 -3.12555 Item Value Threshold Converged? Maximum Force 0.009101 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.365376 0.001800 NO RMS Displacement 0.083692 0.001200 NO Predicted change in Energy=-3.121145D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078020 -0.439481 -0.446833 2 1 0 -0.238056 -0.648828 -1.541797 3 6 0 0.799798 0.793173 -0.296949 4 1 0 1.080937 1.173687 -1.318731 5 6 0 -1.421955 -0.291586 0.172496 6 1 0 -2.026908 -1.210558 0.241692 7 6 0 0.132732 1.914539 0.424936 8 1 0 0.779206 2.757708 0.717444 9 6 0 -1.242170 2.093858 0.298936 10 6 0 -2.046616 0.953163 0.173186 11 6 0 -0.869314 -0.131822 2.248671 12 6 0 -0.069007 1.016705 2.390434 13 1 0 -1.684499 3.090763 0.438169 14 1 0 -3.140047 1.053024 0.218122 15 6 0 1.334254 0.548934 2.588031 16 6 0 0.034632 -1.313343 2.370043 17 8 0 1.356322 -0.860492 2.564715 18 8 0 2.409984 1.101103 2.754539 19 8 0 -0.123814 -2.523138 2.342769 20 1 0 1.761974 0.519441 0.215077 21 1 0 0.449561 -1.339417 -0.028772 22 1 0 -1.922224 -0.221643 2.529211 23 1 0 -0.386994 1.980776 2.793422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126225 0.000000 3 C 1.520679 2.169366 0.000000 4 H 2.169263 2.260766 1.125996 0.000000 5 C 1.487146 2.113773 2.516598 3.261173 0.000000 6 H 2.206080 2.587733 3.506470 4.216426 1.102391 7 C 2.519089 3.252133 1.491160 2.118567 2.710676 8 H 3.508903 4.212301 2.211067 2.597339 3.800035 9 C 2.886039 3.452371 2.493290 2.976640 2.395548 10 C 2.489829 2.962841 2.889410 3.472179 1.392696 11 C 2.826047 3.877297 3.181467 4.270151 2.154400 12 C 3.189144 4.273759 2.833164 3.886504 2.908838 13 H 3.978269 4.471801 3.462810 3.795986 3.402910 14 H 3.470698 3.796730 3.981858 4.493682 2.182177 15 C 3.490256 4.578458 2.944216 3.964502 3.760050 16 C 2.951460 3.977239 3.483638 4.570244 2.827516 17 O 3.362143 4.410248 3.351634 4.392593 3.710147 18 O 4.337320 5.341617 3.463972 4.285226 4.826001 19 O 3.482183 4.314619 4.338097 5.340835 3.372696 20 H 2.177897 2.907160 1.123781 1.801227 3.285876 21 H 1.123833 1.799715 2.177733 2.894533 2.154305 22 H 3.507902 4.426286 4.052954 5.076670 2.410242 23 H 4.056151 5.072585 3.516997 4.440271 3.619948 6 7 8 9 10 6 H 0.000000 7 C 3.803138 0.000000 8 H 4.883416 1.102009 0.000000 9 C 3.396800 1.392260 2.168365 0.000000 10 C 2.164895 2.395241 3.396743 1.401474 0.000000 11 C 2.555711 2.918510 3.662193 2.982304 2.621235 12 C 3.662126 2.170251 2.559189 2.628865 2.971727 13 H 4.319399 2.164718 2.501752 1.099482 2.184188 14 H 2.522585 3.390585 4.303000 2.166057 1.098901 15 C 4.460777 2.826219 2.947177 3.776865 4.174346 16 C 2.964859 3.769919 4.456335 4.186731 3.780849 17 O 4.118887 3.711688 4.103272 4.540275 4.537482 18 O 5.598588 3.357768 3.090879 4.511516 5.152335 19 O 3.123965 4.841165 5.598612 5.171520 4.526469 20 H 4.165241 2.155173 2.495605 3.392743 3.833435 21 H 2.494525 3.300676 4.177551 3.841448 3.395233 22 H 2.494324 3.635120 4.410981 3.286053 2.635621 23 H 4.402868 2.425743 2.504661 2.639426 3.267410 11 12 13 14 15 11 C 0.000000 12 C 1.407019 0.000000 13 H 3.785168 3.274579 0.000000 14 H 3.268519 3.761854 2.513846 0.000000 15 C 2.331160 1.492312 4.493959 5.088217 0.000000 16 C 1.492595 2.332440 5.107220 4.506555 2.281362 17 O 2.363112 2.363431 5.420443 5.420828 1.409791 18 O 3.539746 2.507009 5.107750 6.102341 1.220578 19 O 2.506594 3.540587 6.130181 5.138163 3.409361 20 H 3.388706 2.886510 4.305769 4.930977 2.411375 21 H 2.895594 3.416545 4.939508 4.320881 3.346074 22 H 1.093339 2.233200 3.924412 2.906717 3.346924 23 H 2.234380 1.092222 2.909090 3.882292 2.248344 16 17 18 19 20 16 C 0.000000 17 O 1.410616 0.000000 18 O 3.408766 2.234746 0.000000 19 O 1.220431 2.237064 4.441262 0.000000 20 H 3.314617 2.754917 2.684607 4.164199 0.000000 21 H 2.434576 2.788864 4.188820 2.711856 2.288502 22 H 2.246425 3.340397 4.535247 2.926759 4.413359 23 H 3.347870 3.341296 2.932307 4.534048 3.660796 21 22 23 21 H 0.000000 22 H 3.663067 0.000000 23 H 4.437148 2.697664 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969548 -0.768277 1.436871 2 1 0 1.707607 -1.138721 2.202653 3 6 0 0.967550 0.752398 1.439677 4 1 0 1.691978 1.121935 2.218467 5 6 0 1.359524 -1.360219 0.129535 6 1 0 1.209864 -2.447533 0.026503 7 6 0 1.375823 1.350400 0.136119 8 1 0 1.219031 2.435874 0.028477 9 6 0 2.307756 0.692364 -0.661927 10 6 0 2.296383 -0.709046 -0.669132 11 6 0 -0.290522 -0.706978 -1.091965 12 6 0 -0.284091 0.699994 -1.101478 13 1 0 2.931147 1.260958 -1.366870 14 1 0 2.917913 -1.252705 -1.394197 15 6 0 -1.417836 1.147258 -0.240332 16 6 0 -1.435299 -1.134030 -0.234671 17 8 0 -2.084211 0.013411 0.267455 18 8 0 -1.864215 2.231011 0.100306 19 8 0 -1.904206 -2.210070 0.099570 20 1 0 -0.045073 1.134513 1.742112 21 1 0 -0.036144 -1.153920 1.757597 22 1 0 0.057230 -1.357989 -1.898590 23 1 0 0.074477 1.339591 -1.910979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200487 0.8814719 0.6752261 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 470.5572154558 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.019432 0.002281 0.010017 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) = -0.502048236342E-01 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 0.001483921 -0.001038688 -0.001054076 2 1 0.000177101 -0.000060308 -0.000265146 3 6 0.000377983 0.001561224 0.000709109 4 1 0.000117513 0.000040692 -0.000006654 5 6 -0.002323398 -0.001571277 0.001186437 6 1 0.000494487 -0.000671099 0.000358807 7 6 0.002407674 -0.002016439 0.000913279 8 1 0.000635356 -0.000127817 -0.000458621 9 6 -0.004163818 -0.003318229 -0.001839537 10 6 0.001953516 0.010030707 -0.001421522 11 6 -0.001231169 -0.005562156 0.000466473 12 6 0.005930887 0.001718936 0.000096815 13 1 -0.001457343 -0.000993384 0.000731735 14 1 -0.000260678 -0.001589452 0.000605894 15 6 -0.002602239 0.000225453 -0.000247091 16 6 -0.000170042 0.002718042 -0.000150630 17 8 -0.001235952 -0.000201596 -0.000476722 18 8 -0.000492237 -0.000259353 0.000189891 19 8 0.000432433 0.000799235 -0.000023209 20 1 0.000248522 0.000118193 -0.000064121 21 1 -0.000130187 -0.000169297 0.000385800 22 1 0.000136777 0.000300958 0.000303489 23 1 -0.000329108 0.000065654 0.000059600 ------------------------------------------------------------------- Cartesian Forces: Max 0.010030707 RMS 0.001950495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004862000 RMS 0.000808273 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 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07750 0.00181 0.00264 0.00659 0.01087 Eigenvalues --- 0.01339 0.01452 0.01565 0.01613 0.02239 Eigenvalues --- 0.02425 0.02475 0.02819 0.03064 0.03178 Eigenvalues --- 0.03432 0.03704 0.03734 0.03841 0.04063 Eigenvalues --- 0.04420 0.04646 0.05019 0.05529 0.05805 Eigenvalues --- 0.06263 0.06951 0.07334 0.07963 0.08189 Eigenvalues --- 0.08786 0.09244 0.10110 0.11282 0.12486 Eigenvalues --- 0.13108 0.14482 0.16649 0.18607 0.22889 Eigenvalues --- 0.23560 0.25851 0.33045 0.36088 0.38546 Eigenvalues --- 0.39376 0.40083 0.40197 0.40576 0.41337 Eigenvalues --- 0.42346 0.42422 0.44134 0.44675 0.45872 Eigenvalues --- 0.50824 0.51555 0.78306 0.93916 0.95161 Eigenvalues --- 0.96797 1.44418 1.47522 Eigenvectors required to have negative eigenvalues: R10 R13 R14 R12 D67 1 0.58119 0.52985 0.17046 -0.15980 -0.14082 D69 D76 D29 D82 D75 1 0.13396 -0.13198 0.11558 0.11403 -0.11363 RFO step: Lambda0=5.708638059D-05 Lambda=-7.09263703D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02039906 RMS(Int)= 0.00031650 Iteration 2 RMS(Cart)= 0.00032543 RMS(Int)= 0.00014062 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12826 0.00024 0.00000 0.00050 0.00050 2.12876 R2 2.87367 0.00077 0.00000 0.00187 0.00170 2.87537 R3 2.81030 0.00206 0.00000 -0.00163 -0.00163 2.80866 R4 2.12374 0.00022 0.00000 0.00080 0.00080 2.12454 R5 2.12782 0.00005 0.00000 0.00014 0.00014 2.12796 R6 2.81788 -0.00082 0.00000 -0.00683 -0.00696 2.81093 R7 2.12364 0.00015 0.00000 0.00029 0.00029 2.12393 R8 2.08322 0.00031 0.00000 -0.00161 -0.00161 2.08160 R9 2.63181 0.00328 0.00000 0.01242 0.01241 2.64422 R10 4.07123 0.00001 0.00000 0.08182 0.08180 4.15303 R11 2.08249 0.00015 0.00000 0.00121 0.00121 2.08371 R12 2.63099 0.00403 0.00000 0.01899 0.01902 2.65001 R13 4.10118 -0.00019 0.00000 -0.04721 -0.04711 4.05407 R14 2.64840 -0.00486 0.00000 -0.01251 -0.01249 2.63591 R15 2.07772 -0.00022 0.00000 -0.00119 -0.00119 2.07653 R16 2.07662 0.00014 0.00000 0.00012 0.00012 2.07674 R17 2.65888 0.00232 0.00000 0.00179 0.00203 2.66091 R18 2.82060 -0.00286 0.00000 -0.00247 -0.00247 2.81812 R19 2.06611 -0.00008 0.00000 -0.00128 -0.00128 2.06483 R20 2.82006 -0.00315 0.00000 0.00262 0.00267 2.82273 R21 2.06400 0.00018 0.00000 0.00265 0.00265 2.06665 R22 2.66412 -0.00042 0.00000 -0.00730 -0.00735 2.65677 R23 2.30656 -0.00053 0.00000 -0.00068 -0.00068 2.30588 R24 2.66568 -0.00131 0.00000 -0.00060 -0.00068 2.66500 R25 2.30628 -0.00085 0.00000 -0.00027 -0.00027 2.30601 A1 1.90554 -0.00006 0.00000 -0.00495 -0.00497 1.90058 A2 1.87022 0.00024 0.00000 0.00323 0.00323 1.87345 A3 1.85410 -0.00001 0.00000 0.00020 0.00021 1.85430 A4 1.98232 -0.00036 0.00000 0.00533 0.00540 1.98772 A5 1.91925 0.00031 0.00000 -0.00059 -0.00063 1.91863 A6 1.92726 -0.00009 0.00000 -0.00349 -0.00353 1.92372 A7 1.90564 -0.00009 0.00000 0.00003 0.00016 1.90579 A8 1.98129 -0.00008 0.00000 -0.00401 -0.00407 1.97722 A9 1.91953 0.00027 0.00000 0.00348 0.00340 1.92293 A10 1.87221 0.00013 0.00000 0.00223 0.00222 1.87443 A11 1.85667 -0.00010 0.00000 -0.00309 -0.00310 1.85357 A12 1.92369 -0.00014 0.00000 0.00131 0.00136 1.92505 A13 2.02546 -0.00020 0.00000 -0.00042 -0.00069 2.02476 A14 2.08797 -0.00037 0.00000 -0.00015 -0.00020 2.08777 A15 1.74863 -0.00020 0.00000 -0.00440 -0.00439 1.74423 A16 2.09312 0.00060 0.00000 0.01177 0.01166 2.10478 A17 1.71337 -0.00035 0.00000 -0.01572 -0.01554 1.69784 A18 1.61911 0.00049 0.00000 -0.00661 -0.00670 1.61242 A19 2.02801 -0.00062 0.00000 -0.01312 -0.01327 2.01474 A20 2.08842 0.00010 0.00000 -0.00063 -0.00055 2.08787 A21 1.74052 0.00021 0.00000 -0.00306 -0.00310 1.73743 A22 2.09994 0.00047 0.00000 0.00227 0.00188 2.10182 A23 1.70184 -0.00018 0.00000 0.01708 0.01717 1.71901 A24 1.61426 0.00015 0.00000 0.01596 0.01580 1.63005 A25 2.06024 0.00045 0.00000 0.00218 0.00212 2.06236 A26 2.09741 0.00142 0.00000 0.02140 0.02123 2.11864 A27 2.11581 -0.00190 0.00000 -0.02651 -0.02651 2.08930 A28 2.06015 0.00021 0.00000 -0.00239 -0.00245 2.05770 A29 2.12649 -0.00178 0.00000 -0.04651 -0.04642 2.08007 A30 2.08692 0.00151 0.00000 0.04713 0.04701 2.13393 A31 1.87920 -0.00040 0.00000 -0.02940 -0.02952 1.84968 A32 1.74672 0.00033 0.00000 -0.00930 -0.00944 1.73728 A33 1.56495 0.00017 0.00000 0.02605 0.02610 1.59105 A34 1.86868 -0.00048 0.00000 0.00194 0.00183 1.87050 A35 2.20058 0.00000 0.00000 -0.00227 -0.00220 2.19838 A36 2.09131 0.00048 0.00000 0.00572 0.00571 2.09702 A37 1.87478 -0.00015 0.00000 0.02692 0.02687 1.90165 A38 1.73370 0.00023 0.00000 0.02192 0.02177 1.75547 A39 1.56685 0.00018 0.00000 -0.01990 -0.01975 1.54710 A40 1.86746 -0.00009 0.00000 -0.00482 -0.00515 1.86231 A41 2.20444 -0.00033 0.00000 -0.00839 -0.00842 2.19602 A42 2.09623 0.00031 0.00000 0.00056 0.00054 2.09677 A43 1.90276 -0.00003 0.00000 0.00339 0.00345 1.90622 A44 2.35322 0.00004 0.00000 -0.00233 -0.00237 2.35085 A45 2.02720 -0.00001 0.00000 -0.00105 -0.00108 2.02612 A46 1.90132 0.00032 0.00000 -0.00027 -0.00029 1.90104 A47 2.35216 0.00020 0.00000 0.00399 0.00399 2.35615 A48 2.02969 -0.00053 0.00000 -0.00373 -0.00373 2.02597 A49 1.88448 0.00028 0.00000 0.00002 -0.00007 1.88441 D1 -0.01617 0.00004 0.00000 0.00598 0.00596 -0.01021 D2 2.07157 0.00010 0.00000 0.00623 0.00626 2.07783 D3 -2.04726 0.00006 0.00000 0.00770 0.00768 -2.03958 D4 -2.10199 0.00002 0.00000 0.00190 0.00185 -2.10014 D5 -0.01425 0.00008 0.00000 0.00215 0.00215 -0.01210 D6 2.15010 0.00004 0.00000 0.00362 0.00357 2.15367 D7 2.01161 0.00017 0.00000 0.00303 0.00301 2.01462 D8 -2.18383 0.00022 0.00000 0.00329 0.00331 -2.18053 D9 -0.01948 0.00019 0.00000 0.00476 0.00472 -0.01476 D10 1.21199 0.00029 0.00000 0.02872 0.02861 1.24061 D11 -1.51905 0.00007 0.00000 -0.00253 -0.00253 -1.52159 D12 3.03397 -0.00029 0.00000 0.00800 0.00808 3.04205 D13 -2.96535 0.00015 0.00000 0.02804 0.02797 -2.93738 D14 0.58679 -0.00007 0.00000 -0.00321 -0.00318 0.58361 D15 -1.14337 -0.00043 0.00000 0.00731 0.00744 -1.13593 D16 -0.80010 0.00021 0.00000 0.02850 0.02840 -0.77170 D17 2.75203 -0.00001 0.00000 -0.00275 -0.00274 2.74929 D18 1.02188 -0.00036 0.00000 0.00777 0.00787 1.02975 D19 2.95745 0.00011 0.00000 0.02825 0.02802 2.98548 D20 -0.56720 0.00006 0.00000 -0.00273 -0.00276 -0.56996 D21 1.15245 0.00039 0.00000 0.01409 0.01387 1.16632 D22 -1.21904 0.00004 0.00000 0.02735 0.02723 -1.19181 D23 1.53949 -0.00001 0.00000 -0.00363 -0.00355 1.53594 D24 -3.02404 0.00032 0.00000 0.01319 0.01308 -3.01097 D25 0.79537 -0.00008 0.00000 0.02561 0.02550 0.82087 D26 -2.72929 -0.00013 0.00000 -0.00538 -0.00529 -2.73457 D27 -1.00963 0.00020 0.00000 0.01145 0.01134 -0.99829 D28 -0.60089 -0.00010 0.00000 0.00832 0.00830 -0.59259 D29 2.69011 0.00024 0.00000 0.01778 0.01745 2.70757 D30 2.96725 -0.00013 0.00000 -0.02113 -0.02122 2.94603 D31 -0.02493 0.00021 0.00000 -0.01167 -0.01207 -0.03700 D32 1.20327 -0.00011 0.00000 -0.00078 -0.00083 1.20244 D33 -1.78891 0.00022 0.00000 0.00868 0.00832 -1.78059 D34 1.07689 0.00004 0.00000 -0.02727 -0.02698 1.04992 D35 -0.87235 0.00056 0.00000 -0.01620 -0.01629 -0.88864 D36 -2.97148 0.00000 0.00000 -0.02640 -0.02642 -2.99791 D37 -3.13875 -0.00032 0.00000 -0.03330 -0.03306 3.11137 D38 1.19519 0.00020 0.00000 -0.02223 -0.02237 1.17281 D39 -0.90394 -0.00036 0.00000 -0.03243 -0.03251 -0.93645 D40 -1.03098 0.00034 0.00000 -0.02482 -0.02451 -1.05549 D41 -2.98022 0.00086 0.00000 -0.01375 -0.01382 -2.99405 D42 1.20383 0.00030 0.00000 -0.02395 -0.02396 1.17987 D43 0.60378 0.00014 0.00000 0.00731 0.00736 0.61114 D44 -2.68538 -0.00027 0.00000 -0.01714 -0.01745 -2.70283 D45 -2.93681 -0.00016 0.00000 -0.02839 -0.02835 -2.96516 D46 0.05721 -0.00057 0.00000 -0.05285 -0.05316 0.00405 D47 -1.18813 -0.00020 0.00000 0.00151 0.00166 -1.18647 D48 1.80589 -0.00062 0.00000 -0.02294 -0.02315 1.78274 D49 -1.06124 -0.00066 0.00000 -0.02982 -0.03024 -1.09148 D50 0.88002 -0.00071 0.00000 -0.01827 -0.01814 0.86188 D51 2.98330 -0.00034 0.00000 -0.01943 -0.01955 2.96375 D52 -3.12625 -0.00001 0.00000 -0.01993 -0.02019 3.13674 D53 -1.18500 -0.00006 0.00000 -0.00839 -0.00809 -1.19309 D54 0.91828 0.00031 0.00000 -0.00954 -0.00951 0.90877 D55 1.04469 -0.00049 0.00000 -0.02734 -0.02770 1.01699 D56 2.98595 -0.00054 0.00000 -0.01579 -0.01560 2.97035 D57 -1.19396 -0.00017 0.00000 -0.01695 -0.01701 -1.21097 D58 -0.00756 0.00028 0.00000 -0.00779 -0.00775 -0.01531 D59 2.98812 -0.00033 0.00000 -0.02521 -0.02560 2.96251 D60 -2.99995 0.00041 0.00000 0.01265 0.01244 -2.98751 D61 -0.00427 -0.00021 0.00000 -0.00476 -0.00541 -0.00969 D62 -0.00857 -0.00009 0.00000 0.02683 0.02681 0.01824 D63 -1.85653 -0.00025 0.00000 -0.00678 -0.00677 -1.86331 D64 1.78953 -0.00013 0.00000 0.01839 0.01828 1.80781 D65 1.85640 -0.00009 0.00000 0.00488 0.00489 1.86129 D66 0.00843 -0.00025 0.00000 -0.02873 -0.02869 -0.02026 D67 -2.62869 -0.00014 0.00000 -0.00356 -0.00364 -2.63232 D68 -1.80586 0.00002 0.00000 0.01738 0.01738 -1.78848 D69 2.62936 -0.00014 0.00000 -0.01623 -0.01620 2.61316 D70 -0.00776 -0.00002 0.00000 0.00894 0.00886 0.00110 D71 1.94493 -0.00029 0.00000 -0.01272 -0.01277 1.93216 D72 -1.20258 -0.00028 0.00000 -0.01619 -0.01623 -1.21881 D73 -0.01250 0.00017 0.00000 0.02255 0.02260 0.01010 D74 3.12317 0.00018 0.00000 0.01908 0.01913 -3.14088 D75 -2.67227 0.00021 0.00000 0.01373 0.01369 -2.65858 D76 0.46340 0.00022 0.00000 0.01026 0.01023 0.47363 D77 -1.94881 0.00036 0.00000 -0.01040 -0.01041 -1.95921 D78 1.19035 0.00029 0.00000 -0.00903 -0.00902 1.18132 D79 -0.00176 0.00026 0.00000 0.02606 0.02604 0.02428 D80 3.13739 0.00019 0.00000 0.02742 0.02742 -3.11837 D81 2.67278 -0.00006 0.00000 -0.00020 -0.00027 2.67251 D82 -0.47125 -0.00013 0.00000 0.00116 0.00111 -0.47013 D83 -0.00610 -0.00015 0.00000 -0.01180 -0.01183 -0.01793 D84 3.13742 -0.00009 0.00000 -0.01288 -0.01292 3.12449 D85 0.01135 0.00000 0.00000 -0.00612 -0.00613 0.00523 D86 -3.12555 -0.00001 0.00000 -0.00340 -0.00343 -3.12898 Item Value Threshold Converged? Maximum Force 0.004862 0.000450 NO RMS Force 0.000808 0.000300 NO Maximum Displacement 0.089345 0.001800 NO RMS Displacement 0.020365 0.001200 NO Predicted change in Energy=-3.437896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073815 -0.427354 -0.455311 2 1 0 -0.218620 -0.628772 -1.554148 3 6 0 0.804140 0.804567 -0.291680 4 1 0 1.092131 1.191730 -1.309126 5 6 0 -1.423586 -0.289381 0.151411 6 1 0 -2.013750 -1.215940 0.232531 7 6 0 0.129801 1.915281 0.432319 8 1 0 0.777809 2.764271 0.706428 9 6 0 -1.254095 2.094144 0.293188 10 6 0 -2.054323 0.959641 0.158348 11 6 0 -0.871087 -0.124597 2.272124 12 6 0 -0.052574 1.016809 2.371880 13 1 0 -1.722787 3.075821 0.448496 14 1 0 -3.151080 1.005745 0.210496 15 6 0 1.343265 0.527274 2.579743 16 6 0 0.018410 -1.315841 2.389046 17 8 0 1.346967 -0.878586 2.569500 18 8 0 2.425506 1.065517 2.747035 19 8 0 -0.150920 -2.524191 2.371193 20 1 0 1.764931 0.530273 0.222983 21 1 0 0.450074 -1.329652 -0.036561 22 1 0 -1.919344 -0.190718 2.573286 23 1 0 -0.357276 1.990527 2.765631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126490 0.000000 3 C 1.521581 2.166639 0.000000 4 H 2.170221 2.256619 1.126068 0.000000 5 C 1.486281 2.115670 2.521074 3.264305 0.000000 6 H 2.204165 2.599900 3.506814 4.221383 1.101538 7 C 2.513421 3.246483 1.487479 2.117129 2.711541 8 H 3.501624 4.197120 2.199398 2.575683 3.805125 9 C 2.882927 3.449512 2.498282 2.981029 2.393746 10 C 2.494543 2.970775 2.897824 3.479585 1.399262 11 C 2.857658 3.914111 3.200441 4.290954 2.197688 12 C 3.174755 4.260188 2.805986 3.858853 2.918268 13 H 3.975954 4.471813 3.477328 3.816123 3.391514 14 H 3.459282 3.792748 3.992045 4.510951 2.159879 15 C 3.482956 4.567820 2.934726 3.953210 3.770833 16 C 2.981323 4.009617 3.507106 4.595352 2.853065 17 O 3.372197 4.417912 3.363631 4.403962 3.724282 18 O 4.327850 5.325616 3.454086 4.271564 4.836168 19 O 3.520198 4.359530 4.368485 5.375685 3.397276 20 H 2.181310 2.904488 1.123937 1.799317 3.292961 21 H 1.124257 1.800405 2.178380 2.896381 2.151301 22 H 3.554487 4.485539 4.076271 5.104239 2.474063 23 H 4.037446 5.053755 3.478871 4.398011 3.628931 6 7 8 9 10 6 H 0.000000 7 C 3.799904 0.000000 8 H 4.884615 1.102649 0.000000 9 C 3.396677 1.402326 2.179099 0.000000 10 C 2.177224 2.399730 3.402654 1.394864 0.000000 11 C 2.580048 2.923655 3.676387 2.997616 2.653992 12 C 3.661720 2.145323 2.552820 2.631590 2.984961 13 H 4.307031 2.186137 2.533095 1.098855 2.161555 14 H 2.495975 3.411839 4.332959 2.188608 1.098964 15 C 4.451713 2.830280 2.972071 3.798644 4.194484 16 C 2.964829 3.779066 4.478304 4.199987 3.801323 17 O 4.107268 3.722194 4.131027 4.558974 4.556480 18 O 5.588807 3.369016 3.124859 4.540804 5.175072 19 O 3.123384 4.852519 5.621549 5.183061 4.544965 20 H 4.162664 2.153072 2.489754 3.400755 3.843856 21 H 2.481082 3.294239 4.173685 3.838659 3.398655 22 H 2.557172 3.635652 4.414947 3.295755 2.678334 23 H 4.409301 2.384796 2.475362 2.632108 3.277288 11 12 13 14 15 11 C 0.000000 12 C 1.408092 0.000000 13 H 3.780700 3.275446 0.000000 14 H 3.275112 3.777889 2.526239 0.000000 15 C 2.328716 1.493726 4.520838 5.103078 0.000000 16 C 1.491286 2.333793 5.107269 4.492383 2.277867 17 O 2.361502 2.364379 5.436854 5.417382 1.405902 18 O 3.536868 2.506789 5.151013 6.126656 1.220220 19 O 2.507290 3.542365 6.125982 5.111752 3.404044 20 H 3.402414 2.856186 4.323753 4.938967 2.394187 21 H 2.920213 3.399870 4.936071 4.299235 3.330317 22 H 1.092663 2.232379 3.901749 2.920869 3.340684 23 H 2.231883 1.093623 2.900275 3.912014 2.251112 16 17 18 19 20 16 C 0.000000 17 O 1.410256 0.000000 18 O 3.404869 2.230314 0.000000 19 O 1.220287 2.234056 4.434549 0.000000 20 H 3.339207 2.768703 2.663397 4.197027 0.000000 21 H 2.463756 2.792746 4.169840 2.754159 2.292495 22 H 2.248273 3.337958 4.526150 2.934835 4.429179 23 H 3.348884 3.342861 2.932553 4.536611 3.619553 21 22 23 21 H 0.000000 22 H 3.704404 0.000000 23 H 4.419013 2.689773 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978445 -0.732204 1.453700 2 1 0 1.714097 -1.077799 2.233675 3 6 0 0.975483 0.788975 1.418857 4 1 0 1.700208 1.178311 2.187766 5 6 0 1.369194 -1.362966 0.165879 6 1 0 1.193049 -2.447397 0.086074 7 6 0 1.381834 1.347783 0.101585 8 1 0 1.245701 2.435918 -0.013594 9 6 0 2.321882 0.662835 -0.681788 10 6 0 2.309198 -0.731737 -0.656238 11 6 0 -0.307695 -0.714734 -1.098112 12 6 0 -0.277694 0.693014 -1.089907 13 1 0 2.943189 1.188335 -1.420237 14 1 0 2.897074 -1.336777 -1.360547 15 6 0 -1.420329 1.141807 -0.238916 16 6 0 -1.446765 -1.135898 -0.232620 17 8 0 -2.089377 0.014655 0.269476 18 8 0 -1.870417 2.226993 0.090826 19 8 0 -1.921007 -2.207232 0.108610 20 1 0 -0.035548 1.181512 1.713757 21 1 0 -0.028360 -1.109964 1.781716 22 1 0 0.029179 -1.358921 -1.913865 23 1 0 0.086506 1.330209 -1.900680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2220000 0.8743496 0.6715269 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 470.0960148444 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.006872 -0.000684 0.001302 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498629800727E-01 A.U. after 14 cycles NFock= 13 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 0.002203481 -0.001699357 -0.000850605 2 1 -0.000258561 -0.000289031 -0.000053240 3 6 -0.000272838 -0.000753540 -0.001082360 4 1 0.000028130 -0.000120491 -0.000231380 5 6 -0.001754069 0.004029932 0.004129868 6 1 -0.000269485 0.000043664 0.000117128 7 6 -0.006593374 0.001559924 -0.000037888 8 1 -0.000773503 0.000124337 0.000657061 9 6 0.002750623 -0.001445108 0.000705875 10 6 0.003503722 -0.007338759 -0.000002651 11 6 -0.000524644 -0.004419251 -0.004347219 12 6 0.004224668 0.002397045 0.002418588 13 1 0.001417889 0.000928016 0.000236837 14 1 0.000091518 0.003121889 0.000154402 15 6 -0.002130967 0.002642586 -0.001145739 16 6 -0.001852638 0.002665627 0.000163434 17 8 -0.000555435 -0.001866515 -0.000384593 18 8 0.000740123 0.000868053 0.000363150 19 8 -0.000098778 0.000261971 -0.000331826 20 1 0.000087942 -0.000142880 -0.000193084 21 1 -0.000085156 0.000005879 0.000467423 22 1 0.000009629 -0.000034421 -0.001999000 23 1 0.000111724 -0.000539572 0.001245818 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338759 RMS 0.002036489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006008408 RMS 0.001020712 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 13 14 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07452 -0.01453 0.00210 0.00832 0.01101 Eigenvalues --- 0.01339 0.01525 0.01587 0.01811 0.02268 Eigenvalues --- 0.02418 0.02726 0.02922 0.03158 0.03389 Eigenvalues --- 0.03593 0.03757 0.03775 0.03839 0.04074 Eigenvalues --- 0.04442 0.04909 0.05189 0.05574 0.05924 Eigenvalues --- 0.06299 0.06954 0.07900 0.07973 0.08560 Eigenvalues --- 0.09055 0.09312 0.10142 0.11320 0.12489 Eigenvalues --- 0.13106 0.14490 0.16664 0.18615 0.22920 Eigenvalues --- 0.23636 0.26211 0.34085 0.36276 0.38559 Eigenvalues --- 0.39385 0.40089 0.40198 0.40578 0.41412 Eigenvalues --- 0.42347 0.42436 0.44196 0.44793 0.45922 Eigenvalues --- 0.50823 0.51899 0.78351 0.93952 0.95181 Eigenvalues --- 0.96877 1.44416 1.47823 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.54367 0.54144 -0.17882 0.16789 0.15316 D76 D67 D75 D29 D44 1 -0.14217 -0.13810 -0.13106 0.12575 -0.11784 RFO step: Lambda0=2.300633455D-05 Lambda=-1.46918916D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.07510352 RMS(Int)= 0.00270451 Iteration 2 RMS(Cart)= 0.00344856 RMS(Int)= 0.00118089 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00118088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00118088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12876 0.00014 0.00000 -0.00180 -0.00180 2.12695 R2 2.87537 -0.00004 0.00000 -0.00055 0.00117 2.87654 R3 2.80866 0.00119 0.00000 0.03611 0.03698 2.84564 R4 2.12454 0.00013 0.00000 -0.00215 -0.00215 2.12238 R5 2.12796 0.00017 0.00000 -0.00010 -0.00010 2.12786 R6 2.81093 0.00226 0.00000 0.02319 0.02366 2.83458 R7 2.12393 0.00002 0.00000 -0.00091 -0.00091 2.12303 R8 2.08160 0.00012 0.00000 -0.00142 -0.00142 2.08018 R9 2.64422 -0.00355 0.00000 -0.04230 -0.04315 2.60107 R10 4.15303 -0.00442 0.00000 0.01399 0.01413 4.16716 R11 2.08371 -0.00020 0.00000 0.00434 0.00434 2.08804 R12 2.65001 -0.00601 0.00000 -0.06544 -0.06587 2.58414 R13 4.05407 -0.00045 0.00000 -0.11399 -0.11432 3.93975 R14 2.63591 0.00010 0.00000 0.00748 0.00611 2.64202 R15 2.07653 0.00026 0.00000 0.00162 0.00162 2.07815 R16 2.07674 0.00005 0.00000 0.00062 0.00062 2.07736 R17 2.66091 0.00221 0.00000 0.00484 0.00471 2.66561 R18 2.81812 -0.00347 0.00000 -0.00853 -0.00833 2.80979 R19 2.06483 -0.00056 0.00000 -0.00995 -0.00995 2.05488 R20 2.82273 -0.00277 0.00000 -0.00470 -0.00473 2.81800 R21 2.06665 -0.00006 0.00000 0.00439 0.00439 2.07103 R22 2.65677 0.00206 0.00000 0.01435 0.01405 2.67082 R23 2.30588 0.00109 0.00000 0.00080 0.00080 2.30669 R24 2.66500 0.00038 0.00000 0.00103 0.00088 2.66587 R25 2.30601 -0.00024 0.00000 0.00208 0.00208 2.30809 A1 1.90058 0.00036 0.00000 0.00498 0.00518 1.90575 A2 1.87345 0.00012 0.00000 0.00278 0.00276 1.87621 A3 1.85430 -0.00010 0.00000 0.01028 0.01018 1.86448 A4 1.98772 -0.00119 0.00000 -0.02632 -0.02646 1.96126 A5 1.91863 0.00062 0.00000 0.01358 0.01317 1.93180 A6 1.92372 0.00026 0.00000 -0.00297 -0.00284 1.92088 A7 1.90579 -0.00022 0.00000 -0.00352 -0.00302 1.90277 A8 1.97722 0.00018 0.00000 0.00134 0.00080 1.97802 A9 1.92293 -0.00011 0.00000 0.00374 0.00356 1.92649 A10 1.87443 0.00015 0.00000 -0.00018 0.00000 1.87443 A11 1.85357 -0.00001 0.00000 -0.00318 -0.00326 1.85031 A12 1.92505 0.00000 0.00000 0.00129 0.00145 1.92650 A13 2.02476 -0.00031 0.00000 -0.00431 -0.00444 2.02032 A14 2.08777 -0.00002 0.00000 0.01018 0.01010 2.09787 A15 1.74423 0.00071 0.00000 0.02247 0.02109 1.76532 A16 2.10478 0.00040 0.00000 0.02602 0.02246 2.12724 A17 1.69784 -0.00021 0.00000 -0.04692 -0.04482 1.65301 A18 1.61242 -0.00065 0.00000 -0.05639 -0.05663 1.55579 A19 2.01474 0.00043 0.00000 -0.02558 -0.02502 1.98972 A20 2.08787 -0.00025 0.00000 0.01011 0.01008 2.09795 A21 1.73743 0.00041 0.00000 -0.01060 -0.01380 1.72363 A22 2.10182 -0.00018 0.00000 -0.01058 -0.01297 2.08886 A23 1.71901 -0.00048 0.00000 0.01470 0.01647 1.73548 A24 1.63005 0.00005 0.00000 0.05742 0.05782 1.68788 A25 2.06236 0.00054 0.00000 -0.00245 -0.00197 2.06039 A26 2.11864 -0.00198 0.00000 -0.06918 -0.06926 2.04937 A27 2.08930 0.00146 0.00000 0.06972 0.06911 2.15840 A28 2.05770 0.00079 0.00000 0.00340 0.00352 2.06122 A29 2.08007 0.00281 0.00000 0.09870 0.09861 2.17868 A30 2.13393 -0.00360 0.00000 -0.10249 -0.10267 2.03126 A31 1.84968 0.00155 0.00000 0.03107 0.02522 1.87490 A32 1.73728 -0.00054 0.00000 -0.11762 -0.11519 1.62209 A33 1.59105 -0.00104 0.00000 0.00818 0.01040 1.60145 A34 1.87050 -0.00009 0.00000 -0.00581 -0.00636 1.86414 A35 2.19838 -0.00027 0.00000 0.01261 0.01295 2.21134 A36 2.09702 0.00042 0.00000 0.02886 0.02666 2.12369 A37 1.90165 -0.00210 0.00000 -0.03817 -0.04256 1.85909 A38 1.75547 0.00015 0.00000 0.05196 0.05368 1.80915 A39 1.54710 0.00134 0.00000 0.02447 0.02580 1.57290 A40 1.86231 0.00084 0.00000 0.01094 0.01129 1.87359 A41 2.19602 -0.00029 0.00000 -0.02360 -0.02219 2.17383 A42 2.09677 -0.00031 0.00000 -0.00705 -0.00911 2.08766 A43 1.90622 -0.00116 0.00000 -0.01154 -0.01159 1.89463 A44 2.35085 0.00008 0.00000 -0.00322 -0.00325 2.34760 A45 2.02612 0.00108 0.00000 0.01477 0.01477 2.04089 A46 1.90104 0.00017 0.00000 0.00425 0.00458 1.90561 A47 2.35615 -0.00029 0.00000 -0.00117 -0.00138 2.35477 A48 2.02597 0.00012 0.00000 -0.00297 -0.00318 2.02278 A49 1.88441 0.00026 0.00000 0.00183 0.00169 1.88609 D1 -0.01021 -0.00030 0.00000 -0.00890 -0.00892 -0.01913 D2 2.07783 -0.00014 0.00000 -0.01070 -0.01050 2.06733 D3 -2.03958 -0.00009 0.00000 -0.00514 -0.00524 -2.04483 D4 -2.10014 0.00007 0.00000 0.00109 0.00092 -2.09922 D5 -0.01210 0.00022 0.00000 -0.00071 -0.00066 -0.01276 D6 2.15367 0.00028 0.00000 0.00485 0.00460 2.15826 D7 2.01462 0.00013 0.00000 0.01386 0.01398 2.02859 D8 -2.18053 0.00029 0.00000 0.01207 0.01239 -2.16813 D9 -0.01476 0.00034 0.00000 0.01763 0.01765 0.00289 D10 1.24061 -0.00008 0.00000 0.10371 0.10320 1.34381 D11 -1.52159 -0.00038 0.00000 0.01027 0.01003 -1.51155 D12 3.04205 -0.00003 0.00000 0.06062 0.06166 3.10372 D13 -2.93738 -0.00029 0.00000 0.09548 0.09529 -2.84209 D14 0.58361 -0.00058 0.00000 0.00203 0.00213 0.58574 D15 -1.13593 -0.00023 0.00000 0.05239 0.05376 -1.08218 D16 -0.77170 -0.00016 0.00000 0.09152 0.09107 -0.68063 D17 2.74929 -0.00046 0.00000 -0.00193 -0.00210 2.74720 D18 1.02975 -0.00011 0.00000 0.04843 0.04953 1.07928 D19 2.98548 -0.00002 0.00000 0.06301 0.06260 3.04807 D20 -0.56996 -0.00005 0.00000 -0.00472 -0.00481 -0.57477 D21 1.16632 0.00018 0.00000 0.05934 0.05810 1.22442 D22 -1.19181 -0.00008 0.00000 0.05931 0.05930 -1.13251 D23 1.53594 -0.00012 0.00000 -0.00843 -0.00810 1.52783 D24 -3.01097 0.00012 0.00000 0.05563 0.05481 -2.95616 D25 0.82087 -0.00001 0.00000 0.05611 0.05619 0.87705 D26 -2.73457 -0.00005 0.00000 -0.01162 -0.01122 -2.74579 D27 -0.99829 0.00019 0.00000 0.05244 0.05169 -0.94660 D28 -0.59259 -0.00025 0.00000 -0.00900 -0.00925 -0.60184 D29 2.70757 0.00007 0.00000 0.00344 0.00465 2.71221 D30 2.94603 -0.00039 0.00000 -0.09994 -0.10214 2.84389 D31 -0.03700 -0.00007 0.00000 -0.08750 -0.08825 -0.12524 D32 1.20244 0.00019 0.00000 -0.01453 -0.01684 1.18559 D33 -1.78059 0.00050 0.00000 -0.00209 -0.00295 -1.78354 D34 1.04992 0.00070 0.00000 -0.12871 -0.13045 0.91947 D35 -0.88864 0.00055 0.00000 -0.08775 -0.08797 -0.97661 D36 -2.99791 0.00041 0.00000 -0.10435 -0.10534 -3.10325 D37 3.11137 0.00049 0.00000 -0.14036 -0.14241 2.96896 D38 1.17281 0.00034 0.00000 -0.09940 -0.09992 1.07289 D39 -0.93645 0.00019 0.00000 -0.11600 -0.11730 -1.05375 D40 -1.05549 0.00076 0.00000 -0.12970 -0.13076 -1.18626 D41 -2.99405 0.00061 0.00000 -0.08874 -0.08828 -3.08233 D42 1.17987 0.00046 0.00000 -0.10534 -0.10566 1.07421 D43 0.61114 0.00000 0.00000 0.00611 0.00645 0.61759 D44 -2.70283 0.00026 0.00000 0.00058 0.00039 -2.70244 D45 -2.96516 0.00010 0.00000 -0.06826 -0.06718 -3.03234 D46 0.00405 0.00037 0.00000 -0.07379 -0.07324 -0.06919 D47 -1.18647 -0.00046 0.00000 -0.01776 -0.01511 -1.20158 D48 1.78274 -0.00020 0.00000 -0.02329 -0.02117 1.76157 D49 -1.09148 -0.00010 0.00000 -0.15577 -0.15364 -1.24511 D50 0.86188 0.00018 0.00000 -0.13344 -0.13325 0.72863 D51 2.96375 0.00015 0.00000 -0.13140 -0.13024 2.83351 D52 3.13674 -0.00052 0.00000 -0.13023 -0.12820 3.00853 D53 -1.19309 -0.00024 0.00000 -0.10790 -0.10782 -1.30091 D54 0.90877 -0.00028 0.00000 -0.10586 -0.10481 0.80397 D55 1.01699 -0.00027 0.00000 -0.13390 -0.13196 0.88503 D56 2.97035 0.00001 0.00000 -0.11157 -0.11158 2.85877 D57 -1.21097 -0.00003 0.00000 -0.10953 -0.10857 -1.31954 D58 -0.01531 -0.00005 0.00000 -0.00063 -0.00057 -0.01588 D59 2.96251 0.00026 0.00000 0.00632 0.00530 2.96782 D60 -2.98751 0.00004 0.00000 0.01883 0.02049 -2.96701 D61 -0.00969 0.00035 0.00000 0.02577 0.02636 0.01668 D62 0.01824 0.00025 0.00000 0.15672 0.15614 0.17437 D63 -1.86331 0.00059 0.00000 0.10874 0.10862 -1.75469 D64 1.80781 0.00018 0.00000 0.14616 0.14574 1.95356 D65 1.86129 0.00023 0.00000 0.03583 0.03540 1.89668 D66 -0.02026 0.00057 0.00000 -0.01215 -0.01212 -0.03238 D67 -2.63232 0.00016 0.00000 0.02527 0.02500 -2.60732 D68 -1.78848 0.00049 0.00000 0.11468 0.11452 -1.67396 D69 2.61316 0.00083 0.00000 0.06670 0.06700 2.68016 D70 0.00110 0.00041 0.00000 0.10413 0.10413 0.10522 D71 1.93216 0.00093 0.00000 -0.00627 -0.00824 1.92392 D72 -1.21881 0.00114 0.00000 0.00934 0.00791 -1.21090 D73 0.01010 -0.00051 0.00000 0.00762 0.00808 0.01818 D74 -3.14088 -0.00030 0.00000 0.02323 0.02424 -3.11664 D75 -2.65858 -0.00052 0.00000 -0.06092 -0.06210 -2.72067 D76 0.47363 -0.00031 0.00000 -0.04531 -0.04594 0.42769 D77 -1.95921 0.00145 0.00000 0.02964 0.03234 -1.92687 D78 1.18132 0.00138 0.00000 0.04516 0.04733 1.22865 D79 0.02428 -0.00051 0.00000 0.01272 0.01209 0.03636 D80 -3.11837 -0.00058 0.00000 0.02824 0.02707 -3.09130 D81 2.67251 -0.00015 0.00000 -0.02861 -0.02807 2.64444 D82 -0.47013 -0.00021 0.00000 -0.01310 -0.01308 -0.48322 D83 -0.01793 0.00019 0.00000 -0.00784 -0.00685 -0.02478 D84 3.12449 0.00024 0.00000 -0.02011 -0.01883 3.10566 D85 0.00523 0.00018 0.00000 0.00038 -0.00053 0.00469 D86 -3.12898 0.00002 0.00000 -0.01191 -0.01325 3.14096 Item Value Threshold Converged? Maximum Force 0.006008 0.000450 NO RMS Force 0.001021 0.000300 NO Maximum Displacement 0.332785 0.001800 NO RMS Displacement 0.075242 0.001200 NO Predicted change in Energy=-5.404568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010068 -0.441284 -0.448679 2 1 0 -0.137601 -0.640409 -1.549095 3 6 0 0.801408 0.832902 -0.261481 4 1 0 1.084015 1.239883 -1.272624 5 6 0 -1.385660 -0.338676 0.155308 6 1 0 -1.908988 -1.293314 0.318171 7 6 0 0.053590 1.912381 0.463424 8 1 0 0.661526 2.807306 0.687972 9 6 0 -1.299692 2.034266 0.309358 10 6 0 -2.052184 0.865600 0.158861 11 6 0 -0.895136 -0.035644 2.283763 12 6 0 0.005868 1.047032 2.359576 13 1 0 -1.741960 3.025926 0.483628 14 1 0 -3.144614 0.978427 0.206950 15 6 0 1.374142 0.476414 2.520717 16 6 0 -0.081098 -1.278018 2.352022 17 8 0 1.279847 -0.933454 2.490708 18 8 0 2.487112 0.952937 2.676283 19 8 0 -0.327022 -2.473639 2.309580 20 1 0 1.768825 0.607103 0.263185 21 1 0 0.534217 -1.324912 -0.019321 22 1 0 -1.946985 -0.026274 2.559366 23 1 0 -0.229764 2.022015 2.801140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125536 0.000000 3 C 1.522197 2.170330 0.000000 4 H 2.168462 2.259265 1.126016 0.000000 5 C 1.505850 2.133937 2.515865 3.260389 0.000000 6 H 2.218087 2.655330 3.493284 4.231522 1.100785 7 C 2.525019 3.256305 1.499998 2.127884 2.689541 8 H 3.506615 4.186862 2.195290 2.545437 3.791030 9 C 2.892421 3.458062 2.486716 2.969137 2.379491 10 C 2.499458 2.975031 2.884570 3.467706 1.376426 11 C 2.900711 3.953530 3.179764 4.265196 2.205167 12 C 3.178307 4.259783 2.747485 3.793741 2.952175 13 H 3.986251 4.488647 3.439951 3.776309 3.399308 14 H 3.502972 3.840112 3.976392 4.487628 2.198033 15 C 3.402282 4.482860 2.862819 3.880271 3.725056 16 C 2.923883 3.953283 3.473499 4.564578 2.722094 17 O 3.247477 4.291275 3.305066 4.350220 3.593436 18 O 4.236171 5.223188 3.389169 4.200582 4.798119 19 O 3.440772 4.276211 4.337847 5.349155 3.212424 20 H 2.184107 2.911203 1.123457 1.796688 3.294983 21 H 1.123117 1.805572 2.187736 2.907098 2.165429 22 H 3.601696 4.531058 4.031008 5.047204 2.488408 23 H 4.083801 5.101131 3.443392 4.351241 3.729529 6 7 8 9 10 6 H 0.000000 7 C 3.761553 0.000000 8 H 4.853800 1.104944 0.000000 9 C 3.382914 1.367466 2.141802 0.000000 10 C 2.169514 2.371243 3.378521 1.398097 0.000000 11 C 2.544244 2.829932 3.612771 2.889026 2.581900 12 C 3.648455 2.084826 2.514501 2.623454 3.018550 13 H 4.325634 2.112911 2.422044 1.099709 2.206518 14 H 2.588427 3.341639 4.250045 2.128149 1.099293 15 C 4.331522 2.835193 3.049563 3.803473 4.179658 16 C 2.734586 3.709931 4.473301 4.077827 3.645577 17 O 3.875317 3.703021 4.198270 4.496630 4.447082 18 O 5.471017 3.426268 3.274879 4.594725 5.191363 19 O 2.803835 4.773921 5.612060 5.026747 4.330391 20 H 4.140158 2.164689 2.499490 3.384483 3.831164 21 H 2.466606 3.308188 4.194245 3.841266 3.394048 22 H 2.574838 3.486209 4.282012 3.118870 2.562992 23 H 4.469489 2.357377 2.424162 2.711803 3.411766 11 12 13 14 15 11 C 0.000000 12 C 1.410582 0.000000 13 H 3.651138 3.238844 0.000000 14 H 3.225158 3.816286 2.497246 0.000000 15 C 2.338369 1.491222 4.512188 5.101440 0.000000 16 C 1.486879 2.326688 4.977278 4.367838 2.285654 17 O 2.362084 2.358505 5.369952 5.333545 1.413337 18 O 3.545556 2.503144 5.195197 6.149357 1.220646 19 O 2.503445 3.536727 5.965012 4.927133 3.411942 20 H 3.404783 2.774240 4.269065 4.927771 2.295497 21 H 3.001575 3.400649 4.935963 4.346305 3.225220 22 H 1.087397 2.237306 3.696843 2.824464 3.359178 23 H 2.223592 1.095944 2.943711 4.039213 2.245002 16 17 18 19 20 16 C 0.000000 17 O 1.410720 0.000000 18 O 3.417310 2.247309 0.000000 19 O 1.221388 2.233160 4.449185 0.000000 20 H 3.367363 2.752140 2.541373 4.251032 0.000000 21 H 2.450322 2.647536 4.033445 2.735888 2.310140 22 H 2.256411 3.352632 4.542438 2.945550 4.413713 23 H 3.333770 3.333181 2.922316 4.523493 3.526691 21 22 23 21 H 0.000000 22 H 3.806895 0.000000 23 H 4.443038 2.683802 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.911983 -0.604777 1.522669 2 1 0 1.635990 -0.890445 2.335713 3 6 0 0.912723 0.908822 1.361107 4 1 0 1.623111 1.357551 2.110710 5 6 0 1.339140 -1.315562 0.265727 6 1 0 1.085332 -2.385306 0.211343 7 6 0 1.352485 1.360797 0.000107 8 1 0 1.268370 2.450769 -0.160476 9 6 0 2.287987 0.644304 -0.693749 10 6 0 2.277690 -0.747887 -0.565788 11 6 0 -0.239006 -0.683382 -1.138754 12 6 0 -0.303218 0.725084 -1.095802 13 1 0 2.884049 1.183115 -1.444584 14 1 0 2.923056 -1.306864 -1.258243 15 6 0 -1.460504 1.091244 -0.229569 16 6 0 -1.328226 -1.190337 -0.262737 17 8 0 -2.041075 -0.096177 0.270919 18 8 0 -1.981493 2.144015 0.102428 19 8 0 -1.714074 -2.297074 0.080840 20 1 0 -0.100512 1.328744 1.604367 21 1 0 -0.100140 -0.968724 1.845999 22 1 0 0.181359 -1.290717 -1.936795 23 1 0 -0.013800 1.385931 -1.920794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2182631 0.9046044 0.6902405 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.4829123781 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999739 0.011844 0.005800 -0.018642 Ang= 2.62 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) = -0.453786541918E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010269119 0.003982044 0.005488177 2 1 -0.000646684 -0.000515601 0.000910378 3 6 -0.001379251 0.001158716 -0.001533522 4 1 -0.000381176 0.000174759 0.000180857 5 6 0.014165013 -0.015525202 0.000035710 6 1 -0.001879408 -0.000891975 -0.003534131 7 6 0.044230002 -0.003800639 -0.004516153 8 1 0.001068175 -0.000327786 0.002128385 9 6 -0.023999580 0.006827684 -0.003475087 10 6 -0.012198931 0.022106772 -0.001618512 11 6 0.009539264 -0.007425319 -0.001980810 12 6 -0.005229418 0.005351422 0.004706683 13 1 -0.007482823 -0.001890950 -0.001595001 14 1 -0.001809440 -0.007179696 0.000168438 15 6 -0.002457780 -0.003767288 0.000838165 16 6 -0.000645803 -0.000029332 0.003086816 17 8 0.002239279 0.004128065 0.000463661 18 8 -0.001666019 -0.002772217 -0.000047008 19 8 0.000090578 0.000465205 0.000222487 20 1 0.000036460 -0.000121224 -0.001535808 21 1 0.000007359 0.000599435 0.000160775 22 1 -0.001973873 -0.000293181 0.000656402 23 1 0.000643178 -0.000253692 0.000789098 ------------------------------------------------------------------- Cartesian Forces: Max 0.044230002 RMS 0.007900006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036194534 RMS 0.003838172 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07439 -0.00602 0.00260 0.00831 0.01225 Eigenvalues --- 0.01333 0.01581 0.01661 0.01801 0.02345 Eigenvalues --- 0.02397 0.02789 0.02905 0.03257 0.03474 Eigenvalues --- 0.03652 0.03709 0.03813 0.03843 0.04081 Eigenvalues --- 0.04440 0.04940 0.05137 0.05581 0.05976 Eigenvalues --- 0.06309 0.06952 0.07904 0.07967 0.08772 Eigenvalues --- 0.09088 0.10048 0.10313 0.11316 0.12545 Eigenvalues --- 0.13176 0.14512 0.16689 0.18604 0.22906 Eigenvalues --- 0.23673 0.26842 0.35261 0.36255 0.38574 Eigenvalues --- 0.39385 0.40114 0.40199 0.40578 0.41403 Eigenvalues --- 0.42346 0.42445 0.44192 0.44987 0.45923 Eigenvalues --- 0.50829 0.52790 0.78272 0.93954 0.95185 Eigenvalues --- 0.96866 1.44438 1.47815 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55397 0.53774 -0.17821 0.16727 0.14573 D67 D76 D29 D75 D44 1 -0.14140 -0.13925 0.12674 -0.12630 -0.11784 RFO step: Lambda0=2.416375206D-04 Lambda=-1.15113260D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.791 Iteration 1 RMS(Cart)= 0.08363244 RMS(Int)= 0.00305028 Iteration 2 RMS(Cart)= 0.00374742 RMS(Int)= 0.00074916 Iteration 3 RMS(Cart)= 0.00000553 RMS(Int)= 0.00074914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12695 -0.00073 0.00000 0.00358 0.00358 2.13054 R2 2.87654 0.00253 0.00000 0.00364 0.00503 2.88157 R3 2.84564 -0.00824 0.00000 -0.07801 -0.07786 2.76779 R4 2.12238 -0.00041 0.00000 0.00405 0.00405 2.12643 R5 2.12786 -0.00019 0.00000 0.00117 0.00117 2.12903 R6 2.83458 -0.00297 0.00000 -0.01955 -0.01855 2.81604 R7 2.12303 -0.00066 0.00000 -0.00184 -0.00184 2.12118 R8 2.08018 0.00114 0.00000 0.00102 0.00102 2.08121 R9 2.60107 0.01584 0.00000 0.05343 0.05282 2.65388 R10 4.16716 0.00396 0.00000 0.02774 0.02721 4.19437 R11 2.08804 0.00075 0.00000 -0.00715 -0.00715 2.08089 R12 2.58414 0.03619 0.00000 0.10479 0.10405 2.68818 R13 3.93975 0.00652 0.00000 0.05561 0.05618 3.99593 R14 2.64202 0.00006 0.00000 -0.00514 -0.00657 2.63545 R15 2.07815 0.00105 0.00000 -0.00155 -0.00155 2.07660 R16 2.07736 0.00107 0.00000 -0.00107 -0.00107 2.07629 R17 2.66561 0.00443 0.00000 -0.00323 -0.00288 2.66273 R18 2.80979 -0.00036 0.00000 -0.00920 -0.00906 2.80074 R19 2.05488 0.00207 0.00000 0.00319 0.00319 2.05807 R20 2.81800 -0.00010 0.00000 -0.00633 -0.00628 2.81172 R21 2.07103 -0.00005 0.00000 0.00085 0.00085 2.07188 R22 2.67082 -0.00516 0.00000 -0.00715 -0.00744 2.66338 R23 2.30669 -0.00261 0.00000 -0.00127 -0.00127 2.30542 R24 2.66587 -0.00112 0.00000 0.00980 0.00956 2.67543 R25 2.30809 -0.00048 0.00000 -0.00077 -0.00077 2.30732 A1 1.90575 -0.00066 0.00000 -0.01124 -0.01062 1.89513 A2 1.87621 -0.00309 0.00000 -0.01068 -0.01068 1.86553 A3 1.86448 0.00113 0.00000 -0.00867 -0.00905 1.85543 A4 1.96126 0.00713 0.00000 0.04795 0.04698 2.00824 A5 1.93180 -0.00308 0.00000 -0.01676 -0.01723 1.91457 A6 1.92088 -0.00170 0.00000 -0.00338 -0.00278 1.91810 A7 1.90277 0.00151 0.00000 0.01182 0.01162 1.91439 A8 1.97802 -0.00130 0.00000 -0.00648 -0.00641 1.97161 A9 1.92649 -0.00089 0.00000 -0.01434 -0.01415 1.91234 A10 1.87443 0.00015 0.00000 -0.00646 -0.00616 1.86827 A11 1.85031 -0.00043 0.00000 -0.01113 -0.01108 1.83923 A12 1.92650 0.00106 0.00000 0.02636 0.02607 1.95257 A13 2.02032 0.00083 0.00000 0.02786 0.02834 2.04866 A14 2.09787 0.00021 0.00000 -0.01220 -0.01139 2.08648 A15 1.76532 -0.00202 0.00000 0.04463 0.04168 1.80700 A16 2.12724 -0.00171 0.00000 -0.00634 -0.00809 2.11915 A17 1.65301 0.00093 0.00000 -0.01172 -0.01143 1.64158 A18 1.55579 0.00313 0.00000 -0.06398 -0.06316 1.49263 A19 1.98972 0.00198 0.00000 0.07251 0.07276 2.06249 A20 2.09795 -0.00231 0.00000 -0.03903 -0.03846 2.05949 A21 1.72363 0.00050 0.00000 0.03601 0.03448 1.75811 A22 2.08886 0.00065 0.00000 -0.03311 -0.03377 2.05508 A23 1.73548 0.00046 0.00000 -0.00896 -0.01059 1.72489 A24 1.68788 -0.00157 0.00000 -0.02712 -0.02669 1.66119 A25 2.06039 -0.00362 0.00000 0.01308 0.01259 2.07298 A26 2.04937 0.00976 0.00000 0.08208 0.08249 2.13187 A27 2.15840 -0.00619 0.00000 -0.09353 -0.09356 2.06484 A28 2.06122 -0.00119 0.00000 -0.01082 -0.01115 2.05006 A29 2.17868 -0.00692 0.00000 -0.06837 -0.06839 2.11029 A30 2.03126 0.00812 0.00000 0.08162 0.08183 2.11308 A31 1.87490 0.00040 0.00000 0.02701 0.02460 1.89950 A32 1.62209 0.00298 0.00000 -0.00082 -0.00003 1.62206 A33 1.60145 -0.00196 0.00000 -0.07864 -0.07740 1.52405 A34 1.86414 -0.00043 0.00000 0.00778 0.00701 1.87115 A35 2.21134 0.00101 0.00000 0.00830 0.00865 2.21998 A36 2.12369 -0.00107 0.00000 0.01086 0.00920 2.13288 A37 1.85909 0.00163 0.00000 -0.02517 -0.02643 1.83266 A38 1.80915 0.00029 0.00000 0.06575 0.06653 1.87569 A39 1.57290 -0.00027 0.00000 -0.02112 -0.02002 1.55289 A40 1.87359 -0.00329 0.00000 -0.00531 -0.00538 1.86821 A41 2.17383 0.00248 0.00000 0.01921 0.01951 2.19334 A42 2.08766 0.00003 0.00000 -0.02214 -0.02231 2.06535 A43 1.89463 0.00343 0.00000 0.00674 0.00675 1.90138 A44 2.34760 0.00048 0.00000 0.00318 0.00301 2.35060 A45 2.04089 -0.00391 0.00000 -0.01022 -0.01036 2.03053 A46 1.90561 0.00071 0.00000 -0.00473 -0.00451 1.90110 A47 2.35477 -0.00034 0.00000 -0.00042 -0.00055 2.35422 A48 2.02278 -0.00037 0.00000 0.00509 0.00494 2.02772 A49 1.88609 -0.00041 0.00000 -0.00336 -0.00357 1.88252 D1 -0.01913 0.00045 0.00000 0.03769 0.03767 0.01855 D2 2.06733 0.00085 0.00000 0.03354 0.03376 2.10109 D3 -2.04483 0.00059 0.00000 0.05235 0.05236 -1.99247 D4 -2.09922 0.00027 0.00000 0.02839 0.02851 -2.07072 D5 -0.01276 0.00068 0.00000 0.02424 0.02459 0.01183 D6 2.15826 0.00042 0.00000 0.04306 0.04319 2.20145 D7 2.02859 -0.00039 0.00000 0.01048 0.01081 2.03940 D8 -2.16813 0.00002 0.00000 0.00633 0.00690 -2.16124 D9 0.00289 -0.00024 0.00000 0.02514 0.02549 0.02839 D10 1.34381 -0.00162 0.00000 0.01723 0.01745 1.36126 D11 -1.51155 0.00117 0.00000 -0.01640 -0.01657 -1.52812 D12 3.10372 -0.00137 0.00000 0.03554 0.03642 3.14014 D13 -2.84209 -0.00017 0.00000 0.02522 0.02572 -2.81637 D14 0.58574 0.00261 0.00000 -0.00841 -0.00831 0.57743 D15 -1.08218 0.00007 0.00000 0.04354 0.04468 -1.03750 D16 -0.68063 -0.00033 0.00000 0.03530 0.03547 -0.64516 D17 2.74720 0.00246 0.00000 0.00167 0.00145 2.74865 D18 1.07928 -0.00008 0.00000 0.05362 0.05444 1.13372 D19 3.04807 -0.00166 0.00000 -0.01196 -0.01097 3.03710 D20 -0.57477 -0.00074 0.00000 -0.01871 -0.01846 -0.59324 D21 1.22442 -0.00298 0.00000 -0.03973 -0.04057 1.18385 D22 -1.13251 -0.00047 0.00000 -0.00559 -0.00458 -1.13709 D23 1.52783 0.00046 0.00000 -0.01234 -0.01208 1.51575 D24 -2.95616 -0.00178 0.00000 -0.03335 -0.03419 -2.99034 D25 0.87705 -0.00034 0.00000 -0.00869 -0.00769 0.86936 D26 -2.74579 0.00058 0.00000 -0.01544 -0.01519 -2.76098 D27 -0.94660 -0.00166 0.00000 -0.03645 -0.03730 -0.98390 D28 -0.60184 0.00006 0.00000 0.01336 0.01333 -0.58851 D29 2.71221 -0.00083 0.00000 -0.01223 -0.01115 2.70107 D30 2.84389 0.00257 0.00000 -0.02797 -0.02814 2.81575 D31 -0.12524 0.00168 0.00000 -0.05355 -0.05261 -0.17785 D32 1.18559 -0.00041 0.00000 0.02595 0.02407 1.20966 D33 -1.78354 -0.00130 0.00000 0.00037 -0.00041 -1.78395 D34 0.91947 -0.00110 0.00000 -0.13010 -0.13145 0.78801 D35 -0.97661 -0.00175 0.00000 -0.14238 -0.14302 -1.11963 D36 -3.10325 -0.00073 0.00000 -0.14697 -0.14794 3.03200 D37 2.96896 -0.00039 0.00000 -0.09559 -0.09660 2.87236 D38 1.07289 -0.00103 0.00000 -0.10787 -0.10817 0.96472 D39 -1.05375 -0.00001 0.00000 -0.11246 -0.11309 -1.16684 D40 -1.18626 -0.00180 0.00000 -0.10796 -0.10852 -1.29477 D41 -3.08233 -0.00245 0.00000 -0.12024 -0.12008 3.08077 D42 1.07421 -0.00142 0.00000 -0.12483 -0.12500 0.94921 D43 0.61759 0.00001 0.00000 0.01256 0.01292 0.63051 D44 -2.70244 -0.00095 0.00000 0.01213 0.01251 -2.68993 D45 -3.03234 0.00129 0.00000 0.03386 0.03459 -2.99775 D46 -0.06919 0.00032 0.00000 0.03344 0.03419 -0.03500 D47 -1.20158 0.00104 0.00000 -0.00263 -0.00169 -1.20328 D48 1.76157 0.00007 0.00000 -0.00305 -0.00210 1.75947 D49 -1.24511 0.00501 0.00000 -0.03595 -0.03423 -1.27934 D50 0.72863 0.00211 0.00000 -0.02369 -0.02303 0.70560 D51 2.83351 0.00211 0.00000 -0.04308 -0.04268 2.79082 D52 3.00853 0.00270 0.00000 -0.11886 -0.11734 2.89120 D53 -1.30091 -0.00021 0.00000 -0.10660 -0.10614 -1.40705 D54 0.80397 -0.00021 0.00000 -0.12599 -0.12579 0.67817 D55 0.88503 0.00232 0.00000 -0.07494 -0.07347 0.81155 D56 2.85877 -0.00058 0.00000 -0.06268 -0.06227 2.79650 D57 -1.31954 -0.00058 0.00000 -0.08207 -0.08193 -1.40147 D58 -0.01588 0.00016 0.00000 -0.01185 -0.01214 -0.02802 D59 2.96782 -0.00043 0.00000 -0.00248 -0.00248 2.96533 D60 -2.96701 -0.00058 0.00000 -0.03162 -0.03067 -2.99769 D61 0.01668 -0.00117 0.00000 -0.02225 -0.02101 -0.00433 D62 0.17437 -0.00316 0.00000 0.08610 0.08594 0.26031 D63 -1.75469 -0.00278 0.00000 0.02504 0.02481 -1.72988 D64 1.95356 -0.00115 0.00000 0.04810 0.04792 2.00148 D65 1.89668 0.00012 0.00000 0.09757 0.09747 1.99415 D66 -0.03238 0.00050 0.00000 0.03651 0.03635 0.00396 D67 -2.60732 0.00214 0.00000 0.05956 0.05945 -2.54787 D68 -1.67396 -0.00138 0.00000 0.16513 0.16531 -1.50865 D69 2.68016 -0.00101 0.00000 0.10407 0.10419 2.78435 D70 0.10522 0.00063 0.00000 0.12712 0.12730 0.23252 D71 1.92392 0.00082 0.00000 -0.00848 -0.01033 1.91359 D72 -1.21090 0.00067 0.00000 0.00364 0.00215 -1.20875 D73 0.01818 -0.00054 0.00000 -0.03799 -0.03754 -0.01936 D74 -3.11664 -0.00069 0.00000 -0.02587 -0.02506 3.14149 D75 -2.72067 0.00026 0.00000 -0.10068 -0.10111 -2.82179 D76 0.42769 0.00011 0.00000 -0.08856 -0.08863 0.33906 D77 -1.92687 -0.00083 0.00000 -0.02218 -0.02131 -1.94819 D78 1.22865 -0.00031 0.00000 0.00650 0.00712 1.23577 D79 0.03636 -0.00018 0.00000 -0.02357 -0.02361 0.01275 D80 -3.09130 0.00035 0.00000 0.00511 0.00482 -3.08647 D81 2.64444 -0.00070 0.00000 -0.02973 -0.02917 2.61528 D82 -0.48322 -0.00018 0.00000 -0.00105 -0.00073 -0.48395 D83 -0.02478 -0.00022 0.00000 -0.00047 -0.00003 -0.02481 D84 3.10566 -0.00061 0.00000 -0.02332 -0.02249 3.08317 D85 0.00469 0.00042 0.00000 0.02323 0.02261 0.02730 D86 3.14096 0.00054 0.00000 0.01368 0.01274 -3.12949 Item Value Threshold Converged? Maximum Force 0.036195 0.000450 NO RMS Force 0.003838 0.000300 NO Maximum Displacement 0.297559 0.001800 NO RMS Displacement 0.083631 0.001200 NO Predicted change in Energy=-7.779607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000997 -0.395839 -0.485487 2 1 0 -0.159152 -0.591548 -1.584480 3 6 0 0.809031 0.886927 -0.331974 4 1 0 1.026448 1.322398 -1.348045 5 6 0 -1.326414 -0.370968 0.137287 6 1 0 -1.813215 -1.339671 0.331095 7 6 0 0.094486 1.935827 0.448972 8 1 0 0.639038 2.859933 0.698055 9 6 0 -1.320336 2.014153 0.323591 10 6 0 -2.048118 0.832949 0.181962 11 6 0 -0.887096 0.015111 2.278411 12 6 0 0.067189 1.047958 2.367903 13 1 0 -1.871997 2.948336 0.498313 14 1 0 -3.144925 0.831443 0.246880 15 6 0 1.390554 0.401737 2.579910 16 6 0 -0.161730 -1.267253 2.439540 17 8 0 1.218971 -0.997060 2.597941 18 8 0 2.524323 0.810518 2.769137 19 8 0 -0.484484 -2.444780 2.446660 20 1 0 1.812556 0.647250 0.110134 21 1 0 0.591103 -1.267748 -0.091276 22 1 0 -1.962256 0.097013 2.431486 23 1 0 -0.103202 2.039881 2.802795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127431 0.000000 3 C 1.524861 2.166111 0.000000 4 H 2.179905 2.263788 1.126635 0.000000 5 C 1.464650 2.091803 2.522426 3.257247 0.000000 6 H 2.200400 2.639137 3.503366 4.239081 1.101327 7 C 2.513762 3.253749 1.490182 2.115211 2.727162 8 H 3.522850 4.214237 2.232177 2.588557 3.823112 9 C 2.864146 3.432020 2.496920 2.963155 2.392395 10 C 2.479136 2.952576 2.903506 3.468925 1.404375 11 C 2.931414 3.977419 3.232804 4.303700 2.219565 12 C 3.198599 4.284920 2.804567 3.847566 2.988500 13 H 3.956263 4.450016 3.482341 3.801802 3.383162 14 H 3.453530 3.780691 3.996489 4.492792 2.182839 15 C 3.459654 4.553060 3.008762 4.050805 3.734354 16 C 3.056302 4.080358 3.641999 4.739605 2.731334 17 O 3.370062 4.422252 3.507400 4.581240 3.595246 18 O 4.292449 5.302905 3.544707 4.410990 4.811520 19 O 3.609626 4.448640 4.527058 5.556467 3.216014 20 H 2.175264 2.879925 1.122482 1.788876 3.300097 21 H 1.125259 1.802717 2.179002 2.911674 2.129161 22 H 3.549391 4.455703 3.992582 4.971798 2.426242 23 H 4.093407 5.116222 3.462405 4.361234 3.796495 6 7 8 9 10 6 H 0.000000 7 C 3.792375 0.000000 8 H 4.876975 1.101159 0.000000 9 C 3.389856 1.422525 2.166729 0.000000 10 C 2.190365 2.424539 3.405264 1.394622 0.000000 11 C 2.546600 2.828339 3.594388 2.829344 2.532179 12 C 3.658590 2.114557 2.529557 2.652918 3.049441 13 H 4.291669 2.212390 2.520518 1.098888 2.146150 14 H 2.548388 3.428453 4.317025 2.175733 1.098728 15 C 4.284135 2.928160 3.185731 3.878117 4.214329 16 C 2.679214 3.779911 4.550568 4.072743 3.614688 17 O 3.801332 3.805833 4.338466 4.548423 4.456429 18 O 5.420479 3.543104 3.470415 4.712837 5.253684 19 O 2.731740 4.849297 5.697359 5.008808 4.279873 20 H 4.140398 2.174168 2.572696 3.424764 3.865805 21 H 2.442195 3.286547 4.202748 3.820548 3.384239 22 H 2.549101 3.397321 4.171959 2.920738 2.368403 23 H 4.522700 2.364401 2.377674 2.761979 3.479676 11 12 13 14 15 11 C 0.000000 12 C 1.409057 0.000000 13 H 3.569677 3.296551 0.000000 14 H 3.145045 3.855295 2.482902 0.000000 15 C 2.329822 1.487899 4.632759 5.118423 0.000000 16 C 1.482085 2.327604 4.946168 4.255788 2.283598 17 O 2.358412 2.358308 5.434030 5.283417 1.409398 18 O 3.537126 2.500974 5.390226 6.205045 1.219975 19 O 2.498293 3.536914 5.899742 4.759266 3.411185 20 H 3.519822 2.881734 4.361378 4.962787 2.517569 21 H 3.073470 3.418266 4.918317 4.298704 3.249852 22 H 1.089086 2.242094 3.446064 2.590482 3.369899 23 H 2.233643 1.096392 3.043775 4.152722 2.228116 16 17 18 19 20 16 C 0.000000 17 O 1.415779 0.000000 18 O 3.411840 2.236201 0.000000 19 O 1.220979 2.240655 4.444533 0.000000 20 H 3.604061 3.040605 2.757456 4.505152 0.000000 21 H 2.640414 2.774775 4.029701 2.997234 2.280292 22 H 2.259022 3.368220 4.555490 2.940195 4.465495 23 H 3.327539 3.318602 2.901095 4.514907 3.586080 21 22 23 21 H 0.000000 22 H 3.840123 0.000000 23 H 4.449507 2.714533 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.028257 -0.480582 1.545679 2 1 0 1.798154 -0.751214 2.323572 3 6 0 1.081825 1.025359 1.312286 4 1 0 1.885164 1.481081 1.957476 5 6 0 1.308796 -1.301688 0.365730 6 1 0 0.982806 -2.353351 0.391369 7 6 0 1.399101 1.384094 -0.098844 8 1 0 1.360740 2.446345 -0.386425 9 6 0 2.280610 0.533565 -0.822114 10 6 0 2.221787 -0.841520 -0.597059 11 6 0 -0.259101 -0.686525 -1.079865 12 6 0 -0.353422 0.719370 -1.077700 13 1 0 2.885675 0.898425 -1.663737 14 1 0 2.761795 -1.545751 -1.244864 15 6 0 -1.510686 1.077411 -0.213762 16 6 0 -1.355789 -1.200896 -0.225889 17 8 0 -2.080666 -0.104573 0.300475 18 8 0 -2.060976 2.121949 0.093582 19 8 0 -1.734556 -2.310530 0.114750 20 1 0 0.121731 1.493645 1.657098 21 1 0 0.028672 -0.761868 1.979175 22 1 0 0.245773 -1.311398 -1.815219 23 1 0 -0.109199 1.377797 -1.919663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2107010 0.8765151 0.6738883 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 469.9061971777 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 0.021539 -0.015200 0.002995 Ang= 3.04 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) = -0.440549817577E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.016190921 -0.003290140 -0.007529930 2 1 0.000670883 -0.000646928 -0.000814838 3 6 -0.000966354 0.001650402 0.000547406 4 1 -0.001136146 -0.000931421 -0.000621975 5 6 -0.017268320 0.013283486 0.015290524 6 1 -0.002287648 -0.000561497 -0.004229447 7 6 -0.025250983 0.000292559 -0.002119935 8 1 0.003172349 -0.002142235 0.000075778 9 6 0.014347687 -0.002216786 -0.000216898 10 6 0.007730282 -0.003960932 -0.006780387 11 6 0.004271587 -0.009361768 -0.001439847 12 6 -0.004863390 0.009433655 -0.002274808 13 1 0.004060030 0.001994385 0.000239059 14 1 0.000120404 0.000084157 0.000560463 15 6 0.000108170 -0.003285710 -0.000005818 16 6 0.003805684 0.000432640 0.000327025 17 8 -0.003048486 -0.000664390 -0.000437346 18 8 0.000683783 -0.000307934 -0.001443668 19 8 0.000809630 -0.000109276 0.000367608 20 1 -0.000472675 0.001323960 0.003106264 21 1 0.000735692 0.000172406 0.000817035 22 1 -0.000295233 -0.000637937 0.006851660 23 1 -0.001117868 -0.000550696 -0.000267926 ------------------------------------------------------------------- Cartesian Forces: Max 0.025250983 RMS 0.005905294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018288333 RMS 0.002672484 Search for a saddle point. Step number 21 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07522 -0.00599 0.00280 0.01014 0.01338 Eigenvalues --- 0.01376 0.01587 0.01704 0.01795 0.02373 Eigenvalues --- 0.02600 0.02870 0.03008 0.03271 0.03531 Eigenvalues --- 0.03723 0.03769 0.03831 0.04066 0.04235 Eigenvalues --- 0.04473 0.04977 0.05400 0.05599 0.06034 Eigenvalues --- 0.06307 0.06994 0.07833 0.07974 0.09051 Eigenvalues --- 0.09237 0.10049 0.10750 0.11382 0.12543 Eigenvalues --- 0.13276 0.14532 0.16971 0.18620 0.22991 Eigenvalues --- 0.23922 0.27942 0.35934 0.36294 0.38577 Eigenvalues --- 0.39420 0.40120 0.40199 0.40578 0.41410 Eigenvalues --- 0.42346 0.42446 0.44221 0.45109 0.45947 Eigenvalues --- 0.50869 0.53822 0.78356 0.93843 0.95184 Eigenvalues --- 0.96852 1.44459 1.47840 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55008 0.53666 -0.17527 0.16862 0.15934 D76 D75 D67 D29 D14 1 -0.14936 -0.13763 -0.13478 0.12302 -0.11648 RFO step: Lambda0=1.300280347D-04 Lambda=-8.70308445D-03. 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)= 0.11003101 RMS(Int)= 0.00448041 Iteration 2 RMS(Cart)= 0.00630432 RMS(Int)= 0.00148591 Iteration 3 RMS(Cart)= 0.00001476 RMS(Int)= 0.00148586 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13054 0.00081 0.00000 -0.00060 -0.00060 2.12993 R2 2.88157 -0.00453 0.00000 -0.00383 -0.00398 2.87759 R3 2.76779 0.01435 0.00000 0.05956 0.05882 2.82661 R4 2.12643 0.00054 0.00000 -0.00215 -0.00215 2.12428 R5 2.12903 -0.00002 0.00000 -0.00066 -0.00066 2.12837 R6 2.81604 -0.00308 0.00000 -0.00596 -0.00543 2.81061 R7 2.12118 0.00052 0.00000 0.00092 0.00092 2.12210 R8 2.08121 0.00076 0.00000 0.00571 0.00571 2.08691 R9 2.65388 -0.00594 0.00000 -0.02245 -0.02139 2.63250 R10 4.19437 0.00199 0.00000 -0.01488 -0.01352 4.18085 R11 2.08089 -0.00021 0.00000 0.00331 0.00331 2.08420 R12 2.68818 -0.01829 0.00000 -0.03110 -0.03224 2.65594 R13 3.99593 -0.00139 0.00000 -0.03471 -0.03630 3.95963 R14 2.63545 0.00175 0.00000 0.01432 0.01422 2.64967 R15 2.07660 -0.00030 0.00000 -0.00140 -0.00140 2.07520 R16 2.07629 -0.00009 0.00000 -0.00298 -0.00298 2.07331 R17 2.66273 -0.00093 0.00000 0.00842 0.00911 2.67184 R18 2.80074 0.00069 0.00000 -0.00560 -0.00537 2.79537 R19 2.05807 0.00121 0.00000 0.00551 0.00551 2.06358 R20 2.81172 0.00219 0.00000 0.00831 0.00801 2.81973 R21 2.07188 -0.00043 0.00000 0.00101 0.00101 2.07289 R22 2.66338 0.00051 0.00000 -0.00773 -0.00779 2.65559 R23 2.30542 0.00031 0.00000 0.00074 0.00074 2.30616 R24 2.67543 -0.00294 0.00000 -0.00974 -0.00948 2.66595 R25 2.30732 -0.00011 0.00000 -0.00121 -0.00121 2.30611 A1 1.89513 -0.00028 0.00000 -0.00032 0.00073 1.89586 A2 1.86553 0.00300 0.00000 -0.00778 -0.00636 1.85917 A3 1.85543 -0.00076 0.00000 0.00214 0.00176 1.85718 A4 2.00824 -0.00507 0.00000 -0.00853 -0.01095 1.99729 A5 1.91457 0.00266 0.00000 0.01228 0.01260 1.92717 A6 1.91810 0.00071 0.00000 0.00235 0.00244 1.92054 A7 1.91439 -0.00175 0.00000 -0.00788 -0.00570 1.90869 A8 1.97161 0.00274 0.00000 -0.01832 -0.01990 1.95170 A9 1.91234 0.00046 0.00000 0.01642 0.01498 1.92733 A10 1.86827 -0.00042 0.00000 0.01457 0.01415 1.88241 A11 1.83923 0.00136 0.00000 0.01474 0.01456 1.85379 A12 1.95257 -0.00253 0.00000 -0.01739 -0.01599 1.93658 A13 2.04866 -0.00079 0.00000 -0.06446 -0.06341 1.98525 A14 2.08648 -0.00225 0.00000 0.00597 0.00846 2.09494 A15 1.80700 -0.00226 0.00000 -0.08221 -0.08490 1.72210 A16 2.11915 0.00260 0.00000 0.04071 0.03448 2.15363 A17 1.64158 0.00017 0.00000 0.04910 0.04564 1.68722 A18 1.49263 0.00402 0.00000 0.10914 0.10901 1.60164 A19 2.06249 -0.00328 0.00000 -0.01950 -0.02093 2.04156 A20 2.05949 0.00256 0.00000 0.01684 0.02016 2.07965 A21 1.75811 -0.00285 0.00000 -0.10496 -0.10669 1.65142 A22 2.05508 0.00063 0.00000 -0.00688 -0.00860 2.04648 A23 1.72489 0.00009 0.00000 0.00994 0.00967 1.73455 A24 1.66119 0.00314 0.00000 0.11746 0.11603 1.77722 A25 2.07298 0.00165 0.00000 -0.00434 -0.00737 2.06561 A26 2.13187 -0.00524 0.00000 -0.03974 -0.03855 2.09332 A27 2.06484 0.00360 0.00000 0.04923 0.05059 2.11544 A28 2.05006 0.00012 0.00000 -0.01172 -0.01241 2.03765 A29 2.11029 -0.00014 0.00000 -0.04044 -0.04017 2.07012 A30 2.11308 -0.00010 0.00000 0.05380 0.05417 2.16725 A31 1.89950 -0.00391 0.00000 -0.05608 -0.05767 1.84183 A32 1.62206 0.00036 0.00000 -0.01895 -0.01595 1.60611 A33 1.52405 0.00411 0.00000 0.06500 0.06361 1.58765 A34 1.87115 0.00203 0.00000 0.02187 0.02076 1.89192 A35 2.21998 -0.00285 0.00000 -0.04326 -0.04217 2.17781 A36 2.13288 0.00051 0.00000 0.02360 0.02360 2.15648 A37 1.83266 0.00291 0.00000 0.02828 0.02562 1.85828 A38 1.87569 -0.00186 0.00000 0.02524 0.02534 1.90102 A39 1.55289 -0.00035 0.00000 0.01890 0.02091 1.57379 A40 1.86821 -0.00222 0.00000 -0.03196 -0.03095 1.83726 A41 2.19334 -0.00040 0.00000 0.02119 0.01872 2.21206 A42 2.06535 0.00227 0.00000 -0.02990 -0.03085 2.03450 A43 1.90138 0.00017 0.00000 0.01948 0.01898 1.92036 A44 2.35060 0.00043 0.00000 -0.00240 -0.00217 2.34843 A45 2.03053 -0.00060 0.00000 -0.01693 -0.01664 2.01389 A46 1.90110 -0.00085 0.00000 -0.00725 -0.00701 1.89409 A47 2.35422 0.00141 0.00000 0.00581 0.00567 2.35989 A48 2.02772 -0.00057 0.00000 0.00161 0.00146 2.02918 A49 1.88252 0.00087 0.00000 -0.00239 -0.00231 1.88022 D1 0.01855 -0.00044 0.00000 0.04891 0.04860 0.06715 D2 2.10109 -0.00040 0.00000 0.05005 0.04983 2.15092 D3 -1.99247 -0.00134 0.00000 0.02638 0.02575 -1.96671 D4 -2.07072 -0.00077 0.00000 0.06469 0.06325 -2.00747 D5 0.01183 -0.00073 0.00000 0.06584 0.06448 0.07631 D6 2.20145 -0.00168 0.00000 0.04217 0.04040 2.24186 D7 2.03940 -0.00005 0.00000 0.05799 0.05809 2.09750 D8 -2.16124 -0.00002 0.00000 0.05914 0.05932 -2.10191 D9 0.02839 -0.00096 0.00000 0.03547 0.03525 0.06363 D10 1.36126 -0.00067 0.00000 -0.08924 -0.08908 1.27218 D11 -1.52812 0.00079 0.00000 -0.01901 -0.02007 -1.54819 D12 3.14014 -0.00205 0.00000 -0.10186 -0.10044 3.03970 D13 -2.81637 -0.00205 0.00000 -0.10065 -0.09944 -2.91581 D14 0.57743 -0.00059 0.00000 -0.03042 -0.03043 0.54700 D15 -1.03750 -0.00343 0.00000 -0.11326 -0.11080 -1.14829 D16 -0.64516 -0.00175 0.00000 -0.08874 -0.08893 -0.73409 D17 2.74865 -0.00030 0.00000 -0.01852 -0.01992 2.72872 D18 1.13372 -0.00314 0.00000 -0.10136 -0.10029 1.03343 D19 3.03710 -0.00055 0.00000 -0.04562 -0.04678 2.99032 D20 -0.59324 -0.00055 0.00000 -0.06797 -0.06896 -0.66219 D21 1.18385 0.00224 0.00000 0.01376 0.00910 1.19295 D22 -1.13709 -0.00135 0.00000 -0.05675 -0.05657 -1.19366 D23 1.51575 -0.00135 0.00000 -0.07910 -0.07874 1.43701 D24 -2.99034 0.00144 0.00000 0.00263 -0.00069 -2.99103 D25 0.86936 -0.00129 0.00000 -0.03968 -0.03939 0.82997 D26 -2.76098 -0.00130 0.00000 -0.06203 -0.06156 -2.82255 D27 -0.98390 0.00150 0.00000 0.01970 0.01649 -0.96740 D28 -0.58851 -0.00068 0.00000 -0.01631 -0.01648 -0.60500 D29 2.70107 0.00019 0.00000 -0.03338 -0.03332 2.66774 D30 2.81575 0.00137 0.00000 0.07263 0.07430 2.89005 D31 -0.17785 0.00224 0.00000 0.05556 0.05745 -0.12040 D32 1.20966 -0.00113 0.00000 -0.04907 -0.05064 1.15902 D33 -1.78395 -0.00025 0.00000 -0.06614 -0.06748 -1.85142 D34 0.78801 0.00403 0.00000 -0.00443 -0.00461 0.78341 D35 -1.11963 0.00240 0.00000 -0.01091 -0.01214 -1.13177 D36 3.03200 0.00177 0.00000 -0.03702 -0.03828 2.99371 D37 2.87236 0.00277 0.00000 -0.07452 -0.07593 2.79643 D38 0.96472 0.00114 0.00000 -0.08100 -0.08347 0.88125 D39 -1.16684 0.00051 0.00000 -0.10710 -0.10961 -1.27645 D40 -1.29477 0.00552 0.00000 -0.03218 -0.02920 -1.32397 D41 3.08077 0.00389 0.00000 -0.03866 -0.03673 3.04404 D42 0.94921 0.00325 0.00000 -0.06476 -0.06287 0.88634 D43 0.63051 0.00059 0.00000 0.02682 0.02684 0.65735 D44 -2.68993 0.00107 0.00000 0.06571 0.06514 -2.62479 D45 -2.99775 -0.00052 0.00000 0.00098 0.00117 -2.99658 D46 -0.03500 -0.00004 0.00000 0.03987 0.03946 0.00446 D47 -1.20328 0.00148 0.00000 0.07673 0.07719 -1.12609 D48 1.75947 0.00196 0.00000 0.11562 0.11549 1.87496 D49 -1.27934 -0.00272 0.00000 -0.13903 -0.13832 -1.41766 D50 0.70560 -0.00469 0.00000 -0.15131 -0.15007 0.55553 D51 2.79082 -0.00270 0.00000 -0.17240 -0.17085 2.61998 D52 2.89120 0.00157 0.00000 -0.09048 -0.09094 2.80025 D53 -1.40705 -0.00040 0.00000 -0.10277 -0.10269 -1.50973 D54 0.67817 0.00158 0.00000 -0.12385 -0.12347 0.55471 D55 0.81155 0.00019 0.00000 -0.11212 -0.11591 0.69564 D56 2.79650 -0.00179 0.00000 -0.12440 -0.12766 2.66884 D57 -1.40147 0.00020 0.00000 -0.14549 -0.14844 -1.54990 D58 -0.02802 0.00125 0.00000 0.02632 0.02676 -0.00126 D59 2.96533 0.00037 0.00000 0.03497 0.03579 3.00112 D60 -2.99769 0.00170 0.00000 -0.00209 -0.00275 -3.00044 D61 -0.00433 0.00082 0.00000 0.00655 0.00627 0.00194 D62 0.26031 -0.00151 0.00000 0.08396 0.08122 0.34153 D63 -1.72988 0.00022 0.00000 0.05628 0.05478 -1.67510 D64 2.00148 0.00013 0.00000 0.13867 0.13741 2.13889 D65 1.99415 -0.00175 0.00000 0.05067 0.04961 2.04376 D66 0.00396 -0.00002 0.00000 0.02299 0.02316 0.02713 D67 -2.54787 -0.00011 0.00000 0.10538 0.10579 -2.44207 D68 -1.50865 -0.00235 0.00000 0.06501 0.06343 -1.44522 D69 2.78435 -0.00061 0.00000 0.03733 0.03698 2.82134 D70 0.23252 -0.00071 0.00000 0.11972 0.11962 0.35214 D71 1.91359 -0.00371 0.00000 -0.08465 -0.08587 1.82772 D72 -1.20875 -0.00315 0.00000 -0.09644 -0.09742 -1.30617 D73 -0.01936 -0.00004 0.00000 -0.02227 -0.02222 -0.04157 D74 3.14149 0.00052 0.00000 -0.03406 -0.03376 3.10773 D75 -2.82179 0.00139 0.00000 -0.01884 -0.01920 -2.84098 D76 0.33906 0.00195 0.00000 -0.03063 -0.03074 0.30831 D77 -1.94819 -0.00138 0.00000 -0.04547 -0.04293 -1.99112 D78 1.23577 -0.00152 0.00000 -0.05003 -0.04822 1.18755 D79 0.01275 0.00006 0.00000 -0.01635 -0.01690 -0.00414 D80 -3.08647 -0.00008 0.00000 -0.02092 -0.02219 -3.10866 D81 2.61528 -0.00076 0.00000 -0.07125 -0.06987 2.54541 D82 -0.48395 -0.00090 0.00000 -0.07581 -0.07516 -0.55911 D83 -0.02481 -0.00011 0.00000 0.00225 0.00321 -0.02160 D84 3.08317 0.00003 0.00000 0.00607 0.00758 3.09076 D85 0.02730 0.00007 0.00000 0.01166 0.01090 0.03820 D86 -3.12949 -0.00035 0.00000 0.02105 0.02004 -3.10945 Item Value Threshold Converged? Maximum Force 0.018288 0.000450 NO RMS Force 0.002672 0.000300 NO Maximum Displacement 0.531430 0.001800 NO RMS Displacement 0.110558 0.001200 NO Predicted change in Energy=-6.083364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053522 -0.369494 -0.355117 2 1 0 -0.027611 -0.651105 -1.443462 3 6 0 0.799890 0.953590 -0.249461 4 1 0 1.015673 1.344159 -1.283586 5 6 0 -1.342468 -0.336974 0.181074 6 1 0 -1.793068 -1.337045 0.309145 7 6 0 0.002078 1.982618 0.469352 8 1 0 0.514874 2.925235 0.724149 9 6 0 -1.386570 2.041386 0.260706 10 6 0 -2.088973 0.837103 0.111202 11 6 0 -0.872050 0.008169 2.315162 12 6 0 0.116943 1.018526 2.326181 13 1 0 -1.914047 3.000430 0.349747 14 1 0 -3.182854 0.762542 0.071163 15 6 0 1.418151 0.293696 2.415332 16 6 0 -0.200031 -1.304297 2.433438 17 8 0 1.194547 -1.092944 2.460416 18 8 0 2.586730 0.637861 2.487916 19 8 0 -0.571764 -2.464629 2.501779 20 1 0 1.797654 0.802492 0.243178 21 1 0 0.638280 -1.190470 0.142582 22 1 0 -1.928366 0.168008 2.541240 23 1 0 0.059239 1.987708 2.836674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127112 0.000000 3 C 1.522754 2.164588 0.000000 4 H 2.173567 2.257229 1.126286 0.000000 5 C 1.495776 2.113443 2.537836 3.245345 0.000000 6 H 2.187989 2.580500 3.504637 4.196984 1.104348 7 C 2.492954 3.255185 1.487311 2.123157 2.696556 8 H 3.497555 4.216993 2.217326 2.604150 3.792975 9 C 2.874968 3.464169 2.494830 2.939683 2.380102 10 C 2.502721 2.980093 2.913619 3.441128 1.393058 11 C 2.851263 3.908321 3.204137 4.277775 2.212409 12 C 3.019930 4.125381 2.665439 3.734190 2.927242 13 H 3.965419 4.484189 3.451675 3.740892 3.390195 14 H 3.455047 3.774658 4.000193 4.449860 2.146634 15 C 3.158706 4.227667 2.814042 3.866194 3.607031 16 C 2.951979 3.935319 3.646346 4.723190 2.704444 17 O 3.122906 4.114505 3.418697 4.470908 3.493327 18 O 3.938876 4.894072 3.284161 4.146240 4.659444 19 O 3.597558 4.376059 4.597279 5.599626 3.241384 20 H 2.184835 2.879113 1.122968 1.798862 3.341049 21 H 1.124121 1.802737 2.185592 2.932700 2.157150 22 H 3.550446 4.490174 3.981021 4.967896 2.483680 23 H 3.967865 5.028960 3.337992 4.278488 3.797517 6 7 8 9 10 6 H 0.000000 7 C 3.777350 0.000000 8 H 4.864756 1.102909 0.000000 9 C 3.403143 1.405464 2.147430 0.000000 10 C 2.203103 2.411009 3.393525 1.402148 0.000000 11 C 2.584952 2.840698 3.600577 2.935898 2.650561 12 C 3.642154 2.095348 2.521983 2.751905 3.131311 13 H 4.339352 2.172966 2.458757 1.098147 2.183457 14 H 2.529112 3.433792 4.333223 2.213143 1.097150 15 C 4.172202 2.940164 3.255919 3.945035 4.231339 16 C 2.655458 3.834356 4.617542 4.161999 3.680554 17 O 3.689633 3.852973 4.429711 4.617891 4.474974 18 O 5.275408 3.544489 3.554651 4.766284 5.248872 19 O 2.751485 4.923216 5.778527 5.098086 4.349507 20 H 4.180341 2.160543 2.526440 3.416789 3.889021 21 H 2.441451 3.252694 4.158423 3.815608 3.398521 22 H 2.695503 3.363353 4.107741 3.000654 2.525582 23 H 4.568744 2.368018 2.355700 2.954463 3.656077 11 12 13 14 15 11 C 0.000000 12 C 1.413877 0.000000 13 H 3.728572 3.458201 0.000000 14 H 3.308237 4.004908 2.587590 0.000000 15 C 2.310104 1.492136 4.764095 5.184997 0.000000 16 C 1.479244 2.346802 5.080383 4.330058 2.274296 17 O 2.346139 2.374353 5.556437 5.320996 1.405276 18 O 3.519874 2.504179 5.514571 6.256543 1.220366 19 O 2.497944 3.554929 6.024934 4.810438 3.402292 20 H 3.471511 2.685213 4.314976 4.983638 2.262996 21 H 2.904812 3.149534 4.911307 4.291902 2.824242 22 H 1.092000 2.225515 3.581265 2.833459 3.351243 23 H 2.248966 1.096926 3.332306 4.433987 2.212205 16 17 18 19 20 16 C 0.000000 17 O 1.410760 0.000000 18 O 3.397202 2.221399 0.000000 19 O 1.220339 2.236758 4.427383 0.000000 20 H 3.636831 2.978685 2.385078 4.624878 0.000000 21 H 2.442077 2.385644 3.555256 2.941682 2.307849 22 H 2.272981 3.368845 4.539790 2.961875 4.423447 23 H 3.326727 3.304680 2.886508 4.509281 3.339618 21 22 23 21 H 0.000000 22 H 3.766523 0.000000 23 H 4.206451 2.710933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771676 -0.329113 1.538884 2 1 0 1.370646 -0.585148 2.458702 3 6 0 1.053024 1.119440 1.162962 4 1 0 1.836766 1.539153 1.854417 5 6 0 1.154139 -1.325773 0.491155 6 1 0 0.746934 -2.336728 0.669307 7 6 0 1.561359 1.240588 -0.229522 8 1 0 1.653834 2.259506 -0.641425 9 6 0 2.442879 0.264000 -0.724022 10 6 0 2.233579 -1.071576 -0.351937 11 6 0 -0.294790 -0.737179 -1.073746 12 6 0 -0.249177 0.675208 -1.119908 13 1 0 3.186623 0.532472 -1.486055 14 1 0 2.779494 -1.922736 -0.777662 15 6 0 -1.376717 1.133167 -0.256544 16 6 0 -1.444468 -1.140014 -0.234623 17 8 0 -2.060210 0.024315 0.270794 18 8 0 -1.832834 2.222936 0.049485 19 8 0 -1.941796 -2.202811 0.100570 20 1 0 0.134622 1.748368 1.311427 21 1 0 -0.309547 -0.459026 1.817681 22 1 0 0.187338 -1.399893 -1.795430 23 1 0 -0.017016 1.296028 -1.993939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2394510 0.8898370 0.6745175 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.8724855358 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998448 0.033954 0.022643 0.037892 Ang= 6.38 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) = -0.435591947319E-01 A.U. after 15 cycles NFock= 14 Conv=0.76D-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 -0.002817867 -0.000886433 -0.004332199 2 1 0.000454698 -0.000620666 0.000206164 3 6 -0.002605524 -0.001726297 -0.004709642 4 1 -0.000121910 -0.000411325 -0.000001143 5 6 0.012678870 -0.005452893 0.005795062 6 1 -0.004090468 0.003123589 -0.001466104 7 6 -0.001078153 0.002060721 0.002060763 8 1 0.003019884 -0.001170597 0.000598381 9 6 -0.005337570 -0.009756604 0.001051271 10 6 0.008716408 0.006720067 0.001028837 11 6 -0.007612954 0.001960627 -0.009217136 12 6 -0.004340831 0.002661364 0.002633506 13 1 -0.001388861 -0.000520689 0.000510118 14 1 -0.001188720 0.005767371 0.001279306 15 6 0.006326381 0.000729020 0.002853731 16 6 -0.000355654 0.001278440 0.001873987 17 8 -0.001189751 -0.002641139 0.001530112 18 8 0.002990810 0.001961479 0.000495851 19 8 -0.000190252 -0.001226403 -0.000157783 20 1 0.000721582 0.000793050 -0.003225074 21 1 0.000298134 0.000656809 -0.000391057 22 1 0.000974239 -0.003255650 0.003234326 23 1 -0.003862488 -0.000043843 -0.001651274 ------------------------------------------------------------------- Cartesian Forces: Max 0.012678870 RMS 0.003671339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014124552 RMS 0.002398964 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 --- -0.07557 -0.00692 0.00404 0.01031 0.01336 Eigenvalues --- 0.01507 0.01591 0.01808 0.01986 0.02418 Eigenvalues --- 0.02734 0.02943 0.03274 0.03482 0.03553 Eigenvalues --- 0.03788 0.03799 0.03858 0.04092 0.04318 Eigenvalues --- 0.04527 0.05042 0.05577 0.05895 0.06319 Eigenvalues --- 0.06503 0.06998 0.07979 0.08196 0.09060 Eigenvalues --- 0.10008 0.10101 0.10754 0.11430 0.12575 Eigenvalues --- 0.13421 0.14557 0.17042 0.18688 0.23024 Eigenvalues --- 0.23957 0.28293 0.36008 0.36556 0.38622 Eigenvalues --- 0.39451 0.40125 0.40199 0.40583 0.41564 Eigenvalues --- 0.42346 0.42463 0.44220 0.45178 0.46020 Eigenvalues --- 0.50878 0.53913 0.78324 0.94038 0.95185 Eigenvalues --- 0.96913 1.44517 1.47908 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55052 0.53513 -0.17570 0.16563 0.15098 D76 D67 D75 D29 D44 1 -0.14711 -0.14474 -0.13763 0.12647 -0.11733 RFO step: Lambda0=1.686212320D-04 Lambda=-9.44492928D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.11226465 RMS(Int)= 0.00517988 Iteration 2 RMS(Cart)= 0.00732504 RMS(Int)= 0.00158125 Iteration 3 RMS(Cart)= 0.00002342 RMS(Int)= 0.00158116 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00158116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12993 -0.00008 0.00000 -0.00310 -0.00310 2.12683 R2 2.87759 0.00061 0.00000 -0.00667 -0.00635 2.87124 R3 2.82661 -0.00097 0.00000 0.02874 0.02971 2.85632 R4 2.12428 -0.00050 0.00000 -0.00136 -0.00136 2.12293 R5 2.12837 -0.00016 0.00000 -0.00056 -0.00056 2.12781 R6 2.81061 0.00477 0.00000 0.02065 0.01986 2.83047 R7 2.12210 -0.00088 0.00000 -0.00229 -0.00229 2.11981 R8 2.08691 -0.00133 0.00000 -0.00318 -0.00318 2.08374 R9 2.63250 0.00187 0.00000 0.00139 0.00037 2.63287 R10 4.18085 -0.00142 0.00000 0.03059 0.03298 4.21383 R11 2.08420 0.00054 0.00000 -0.00232 -0.00232 2.08188 R12 2.65594 -0.00255 0.00000 -0.03257 -0.03266 2.62328 R13 3.95963 0.00138 0.00000 0.01593 0.01441 3.97404 R14 2.64967 -0.01412 0.00000 -0.01629 -0.01754 2.63214 R15 2.07520 0.00025 0.00000 0.00169 0.00169 2.07688 R16 2.07331 0.00075 0.00000 0.00172 0.00172 2.07503 R17 2.67184 0.00271 0.00000 -0.01451 -0.01397 2.65787 R18 2.79537 0.00071 0.00000 0.00463 0.00466 2.80002 R19 2.06358 -0.00075 0.00000 -0.00008 -0.00008 2.06350 R20 2.81973 0.00608 0.00000 0.01274 0.01289 2.83262 R21 2.07289 -0.00060 0.00000 -0.00099 -0.00099 2.07190 R22 2.65559 0.00278 0.00000 -0.00058 -0.00077 2.65482 R23 2.30616 0.00345 0.00000 0.00278 0.00278 2.30894 R24 2.66595 0.00123 0.00000 -0.01240 -0.01267 2.65328 R25 2.30611 0.00122 0.00000 0.00126 0.00126 2.30737 A1 1.89586 0.00101 0.00000 0.02235 0.02413 1.91999 A2 1.85917 0.00039 0.00000 0.00101 0.00226 1.86143 A3 1.85718 -0.00053 0.00000 -0.00616 -0.00668 1.85050 A4 1.99729 -0.00201 0.00000 -0.01624 -0.01971 1.97758 A5 1.92717 -0.00016 0.00000 -0.00546 -0.00517 1.92199 A6 1.92054 0.00140 0.00000 0.00574 0.00664 1.92718 A7 1.90869 0.00085 0.00000 -0.00291 -0.00031 1.90838 A8 1.95170 -0.00059 0.00000 0.01643 0.01015 1.96186 A9 1.92733 -0.00054 0.00000 -0.00290 -0.00171 1.92561 A10 1.88241 0.00014 0.00000 -0.00338 -0.00173 1.88068 A11 1.85379 -0.00094 0.00000 0.00155 0.00055 1.85434 A12 1.93658 0.00108 0.00000 -0.00956 -0.00739 1.92918 A13 1.98525 0.00149 0.00000 0.04042 0.03754 2.02279 A14 2.09494 -0.00123 0.00000 -0.01555 -0.01272 2.08221 A15 1.72210 0.00914 0.00000 0.10666 0.10380 1.82590 A16 2.15363 -0.00080 0.00000 -0.03119 -0.03130 2.12233 A17 1.68722 -0.00042 0.00000 0.02492 0.02099 1.70821 A18 1.60164 -0.00649 0.00000 -0.10547 -0.10472 1.49693 A19 2.04156 -0.00003 0.00000 -0.00092 0.00066 2.04222 A20 2.07965 -0.00215 0.00000 -0.03513 -0.03150 2.04815 A21 1.65142 0.00798 0.00000 0.12801 0.12322 1.77464 A22 2.04648 0.00163 0.00000 0.04796 0.04338 2.08986 A23 1.73455 -0.00136 0.00000 -0.03947 -0.03692 1.69763 A24 1.77722 -0.00548 0.00000 -0.11219 -0.11013 1.66708 A25 2.06561 0.00181 0.00000 0.00066 -0.00135 2.06426 A26 2.09332 0.00047 0.00000 0.00375 0.00490 2.09821 A27 2.11544 -0.00222 0.00000 -0.00332 -0.00249 2.11295 A28 2.03765 0.00239 0.00000 0.02438 0.02135 2.05901 A29 2.07012 0.00479 0.00000 0.05405 0.05515 2.12527 A30 2.16725 -0.00717 0.00000 -0.08145 -0.07978 2.08748 A31 1.84183 -0.00048 0.00000 -0.04965 -0.05113 1.79070 A32 1.60611 0.00262 0.00000 -0.00070 -0.00033 1.60579 A33 1.58765 -0.00048 0.00000 0.04776 0.04872 1.63638 A34 1.89192 -0.00058 0.00000 0.00560 0.00573 1.89765 A35 2.17781 0.00142 0.00000 -0.00449 -0.00396 2.17385 A36 2.15648 -0.00145 0.00000 -0.00243 -0.00308 2.15340 A37 1.85828 -0.00148 0.00000 0.04034 0.03655 1.89483 A38 1.90102 0.00257 0.00000 0.02535 0.02671 1.92773 A39 1.57379 -0.00061 0.00000 -0.02928 -0.02792 1.54587 A40 1.83726 0.00057 0.00000 -0.00798 -0.00849 1.82877 A41 2.21206 -0.00005 0.00000 0.00478 0.00587 2.21793 A42 2.03450 -0.00067 0.00000 -0.01835 -0.01889 2.01561 A43 1.92036 -0.00219 0.00000 0.00369 0.00402 1.92437 A44 2.34843 -0.00010 0.00000 -0.00482 -0.00501 2.34342 A45 2.01389 0.00228 0.00000 0.00138 0.00122 2.01511 A46 1.89409 0.00133 0.00000 0.00217 0.00223 1.89632 A47 2.35989 -0.00046 0.00000 0.00237 0.00226 2.36216 A48 2.02918 -0.00087 0.00000 -0.00443 -0.00453 2.02465 A49 1.88022 0.00088 0.00000 -0.00349 -0.00354 1.87668 D1 0.06715 -0.00014 0.00000 0.14117 0.14137 0.20851 D2 2.15092 0.00023 0.00000 0.14538 0.14542 2.29634 D3 -1.96671 0.00081 0.00000 0.14269 0.14187 -1.82484 D4 -2.00747 -0.00008 0.00000 0.13446 0.13433 -1.87314 D5 0.07631 0.00029 0.00000 0.13866 0.13838 0.21469 D6 2.24186 0.00087 0.00000 0.13598 0.13484 2.37669 D7 2.09750 -0.00028 0.00000 0.14369 0.14445 2.24194 D8 -2.10191 0.00009 0.00000 0.14790 0.14850 -1.95342 D9 0.06363 0.00068 0.00000 0.14521 0.14495 0.20859 D10 1.27218 -0.00192 0.00000 -0.13969 -0.14009 1.13209 D11 -1.54819 -0.00007 0.00000 -0.11436 -0.11443 -1.66263 D12 3.03970 0.00235 0.00000 -0.05089 -0.04887 2.99083 D13 -2.91581 -0.00159 0.00000 -0.12079 -0.12033 -3.03614 D14 0.54700 0.00026 0.00000 -0.09546 -0.09467 0.45233 D15 -1.14829 0.00268 0.00000 -0.03198 -0.02911 -1.17740 D16 -0.73409 -0.00220 0.00000 -0.13585 -0.13677 -0.87086 D17 2.72872 -0.00035 0.00000 -0.11052 -0.11111 2.61761 D18 1.03343 0.00207 0.00000 -0.04704 -0.04555 0.98788 D19 2.99032 -0.00043 0.00000 -0.14784 -0.14838 2.84194 D20 -0.66219 -0.00107 0.00000 -0.10922 -0.10971 -0.77190 D21 1.19295 -0.00319 0.00000 -0.17191 -0.17486 1.01809 D22 -1.19366 0.00037 0.00000 -0.14367 -0.14371 -1.33737 D23 1.43701 -0.00027 0.00000 -0.10505 -0.10504 1.33197 D24 -2.99103 -0.00240 0.00000 -0.16774 -0.17019 3.12197 D25 0.82997 -0.00010 0.00000 -0.14899 -0.14805 0.68192 D26 -2.82255 -0.00074 0.00000 -0.11037 -0.10937 -2.93192 D27 -0.96740 -0.00286 0.00000 -0.17306 -0.17452 -1.14193 D28 -0.60500 -0.00243 0.00000 -0.01879 -0.01825 -0.62324 D29 2.66774 -0.00192 0.00000 0.01182 0.01324 2.68098 D30 2.89005 -0.00082 0.00000 -0.00485 -0.00443 2.88562 D31 -0.12040 -0.00031 0.00000 0.02575 0.02705 -0.09335 D32 1.15902 0.00416 0.00000 0.04036 0.03980 1.19882 D33 -1.85142 0.00468 0.00000 0.07097 0.07128 -1.78015 D34 0.78341 -0.00158 0.00000 -0.09203 -0.09396 0.68945 D35 -1.13177 -0.00172 0.00000 -0.09087 -0.09332 -1.22509 D36 2.99371 -0.00035 0.00000 -0.09097 -0.09360 2.90011 D37 2.79643 0.00170 0.00000 -0.02326 -0.02211 2.77432 D38 0.88125 0.00157 0.00000 -0.02209 -0.02147 0.85978 D39 -1.27645 0.00294 0.00000 -0.02220 -0.02175 -1.29820 D40 -1.32397 -0.00021 0.00000 -0.06904 -0.06702 -1.39099 D41 3.04404 -0.00035 0.00000 -0.06787 -0.06639 2.97765 D42 0.88634 0.00102 0.00000 -0.06798 -0.06666 0.81967 D43 0.65735 0.00133 0.00000 0.00360 0.00293 0.66028 D44 -2.62479 0.00163 0.00000 0.01201 0.01134 -2.61345 D45 -2.99658 0.00020 0.00000 0.02819 0.02965 -2.96693 D46 0.00446 0.00050 0.00000 0.03660 0.03807 0.04253 D47 -1.12609 -0.00410 0.00000 -0.06826 -0.06711 -1.19320 D48 1.87496 -0.00380 0.00000 -0.05985 -0.05870 1.81626 D49 -1.41766 0.00257 0.00000 0.00382 0.00670 -1.41097 D50 0.55553 0.00369 0.00000 0.02655 0.02948 0.58501 D51 2.61998 0.00321 0.00000 0.00016 0.00269 2.62267 D52 2.80025 0.00100 0.00000 -0.01769 -0.01537 2.78489 D53 -1.50973 0.00212 0.00000 0.00503 0.00742 -1.50232 D54 0.55471 0.00164 0.00000 -0.02135 -0.01937 0.53534 D55 0.69564 0.00145 0.00000 -0.02011 -0.02224 0.67340 D56 2.66884 0.00257 0.00000 0.00262 0.00054 2.66938 D57 -1.54990 0.00209 0.00000 -0.02376 -0.02625 -1.57615 D58 -0.00126 0.00003 0.00000 0.05393 0.05450 0.05325 D59 3.00112 0.00054 0.00000 0.03329 0.03473 3.03585 D60 -3.00044 -0.00050 0.00000 0.04480 0.04539 -2.95504 D61 0.00194 0.00000 0.00000 0.02417 0.02562 0.02756 D62 0.34153 0.00009 0.00000 0.06671 0.06753 0.40907 D63 -1.67510 -0.00243 0.00000 0.02373 0.02428 -1.65082 D64 2.13889 -0.00198 0.00000 0.06353 0.06367 2.20256 D65 2.04376 0.00261 0.00000 0.04927 0.04998 2.09373 D66 0.02713 0.00009 0.00000 0.00630 0.00672 0.03384 D67 -2.44207 0.00054 0.00000 0.04610 0.04612 -2.39595 D68 -1.44522 0.00046 0.00000 0.04522 0.04580 -1.39942 D69 2.82134 -0.00206 0.00000 0.00225 0.00254 2.82388 D70 0.35214 -0.00162 0.00000 0.04205 0.04194 0.39408 D71 1.82772 0.00046 0.00000 -0.05473 -0.05616 1.77155 D72 -1.30617 -0.00007 0.00000 -0.07460 -0.07575 -1.38192 D73 -0.04157 0.00010 0.00000 -0.00247 -0.00244 -0.04401 D74 3.10773 -0.00042 0.00000 -0.02235 -0.02203 3.08570 D75 -2.84098 0.00153 0.00000 0.00205 0.00192 -2.83907 D76 0.30831 0.00100 0.00000 -0.01783 -0.01767 0.29064 D77 -1.99112 -0.00003 0.00000 -0.06235 -0.05978 -2.05090 D78 1.18755 0.00043 0.00000 -0.07152 -0.06947 1.11808 D79 -0.00414 -0.00030 0.00000 -0.00856 -0.00937 -0.01351 D80 -3.10866 0.00016 0.00000 -0.01773 -0.01906 -3.12772 D81 2.54541 -0.00047 0.00000 -0.03361 -0.03275 2.51266 D82 -0.55911 -0.00001 0.00000 -0.04277 -0.04245 -0.60155 D83 -0.02160 0.00038 0.00000 0.00725 0.00811 -0.01348 D84 3.09076 -0.00001 0.00000 0.01432 0.01564 3.10639 D85 0.03820 -0.00025 0.00000 -0.00327 -0.00384 0.03435 D86 -3.10945 0.00016 0.00000 0.01237 0.01150 -3.09795 Item Value Threshold Converged? Maximum Force 0.014125 0.000450 NO RMS Force 0.002399 0.000300 NO Maximum Displacement 0.609096 0.001800 NO RMS Displacement 0.111305 0.001200 NO Predicted change in Energy=-7.651271D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143307 -0.356450 -0.435921 2 1 0 0.044188 -0.715163 -1.498081 3 6 0 0.787959 1.019160 -0.409821 4 1 0 0.810641 1.440258 -1.453858 5 6 0 -1.245725 -0.377350 0.159711 6 1 0 -1.712898 -1.371362 0.257501 7 6 0 0.038367 1.984614 0.455900 8 1 0 0.572369 2.896712 0.766737 9 6 0 -1.345092 2.001374 0.342761 10 6 0 -2.006575 0.789805 0.156695 11 6 0 -0.933484 0.028251 2.330028 12 6 0 0.077176 1.006309 2.317059 13 1 0 -1.903628 2.930552 0.523182 14 1 0 -3.104311 0.764345 0.164429 15 6 0 1.354413 0.238575 2.478666 16 6 0 -0.308769 -1.298596 2.541376 17 8 0 1.084523 -1.134878 2.598860 18 8 0 2.533712 0.550241 2.549442 19 8 0 -0.719818 -2.439996 2.679587 20 1 0 1.857107 0.942303 -0.079142 21 1 0 0.803576 -1.102591 0.083073 22 1 0 -1.989818 0.231678 2.517509 23 1 0 0.052555 1.988774 2.803120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125471 0.000000 3 C 1.519394 2.178389 0.000000 4 H 2.170182 2.288065 1.125989 0.000000 5 C 1.511497 2.127502 2.531892 3.183700 0.000000 6 H 2.226292 2.569050 3.523379 4.147554 1.102666 7 C 2.507376 3.332697 1.497820 2.130706 2.704717 8 H 3.494788 4.295814 2.226201 2.666285 3.793868 9 C 2.894998 3.563478 2.465975 2.861796 2.387825 10 C 2.507407 3.034608 2.860589 3.309634 1.393253 11 C 2.992983 4.020314 3.384086 4.399264 2.229862 12 C 3.072520 4.185672 2.818023 3.866018 2.884221 13 H 3.989261 4.601166 3.430533 3.673816 3.392221 14 H 3.487640 3.855637 3.942647 4.289821 2.181246 15 C 3.211798 4.294278 3.045249 4.147828 3.538027 16 C 3.155362 4.096607 3.909523 4.971549 2.720094 17 O 3.271350 4.247750 3.712141 4.809455 3.457362 18 O 3.930459 4.917460 3.467676 4.448315 4.566769 19 O 3.846107 4.583849 4.876843 5.872312 3.298616 20 H 2.179715 2.836768 1.121754 1.798025 3.380251 21 H 1.123404 1.796335 2.178306 2.971243 2.175197 22 H 3.690374 4.599853 4.111622 5.007494 2.546331 23 H 3.999962 5.080519 3.435690 4.358604 3.777789 6 7 8 9 10 6 H 0.000000 7 C 3.790629 0.000000 8 H 4.868082 1.101681 0.000000 9 C 3.393803 1.388179 2.158250 0.000000 10 C 2.183358 2.387233 3.385582 1.392868 0.000000 11 C 2.619498 2.878230 3.597157 2.830524 2.540643 12 C 3.619318 2.102974 2.494462 2.628850 3.009330 13 H 4.314328 2.161173 2.488178 1.099038 2.174329 14 H 2.550675 3.383850 4.292755 2.157984 1.098059 15 C 4.115078 2.978626 3.256991 3.867412 4.122093 16 C 2.681969 3.905020 4.639651 4.098496 3.595924 17 O 3.655605 3.926570 4.457880 4.563889 4.384457 18 O 5.194154 3.559085 3.539891 4.692584 5.137785 19 O 2.827488 5.009671 5.814568 5.057419 4.295620 20 H 4.267471 2.163446 2.487123 3.399075 3.873876 21 H 2.536790 3.202402 4.063900 3.784020 3.388736 22 H 2.784611 3.381797 4.090527 2.876982 2.425949 23 H 4.570286 2.347267 2.289414 2.829654 3.561055 11 12 13 14 15 11 C 0.000000 12 C 1.406484 0.000000 13 H 3.553762 3.293067 0.000000 14 H 3.153434 3.848925 2.502558 0.000000 15 C 2.302347 1.498956 4.656768 5.050975 0.000000 16 C 1.481708 2.347735 4.949987 4.209591 2.265614 17 O 2.344673 2.383032 5.455750 5.203829 1.404870 18 O 3.513127 2.509296 5.427853 6.125474 1.221838 19 O 2.502017 3.555790 5.907138 4.720131 3.393751 20 H 3.798287 2.985637 4.296400 4.970580 2.700059 21 H 3.056957 3.156867 4.877385 4.331703 2.800181 22 H 1.091958 2.216460 3.356887 2.657596 3.344464 23 H 2.244936 1.096403 3.148288 4.292752 2.205290 16 17 18 19 20 16 C 0.000000 17 O 1.404055 0.000000 18 O 3.390864 2.223109 0.000000 19 O 1.221006 2.228339 4.420849 0.000000 20 H 4.071826 3.476098 2.742437 5.068637 0.000000 21 H 2.705362 2.531631 3.436305 3.294126 2.306042 22 H 2.273374 3.365362 4.534845 2.962602 4.695361 23 H 3.317509 3.296040 2.879213 4.497313 3.557941 21 22 23 21 H 0.000000 22 H 3.938248 0.000000 23 H 4.185597 2.709289 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.886740 -0.232542 1.615599 2 1 0 1.459406 -0.564747 2.525752 3 6 0 1.432597 1.093472 1.113317 4 1 0 2.407746 1.315360 1.630715 5 6 0 0.999355 -1.348104 0.601961 6 1 0 0.523433 -2.302685 0.881506 7 6 0 1.690492 1.082622 -0.362093 8 1 0 1.804321 2.060119 -0.857314 9 6 0 2.321614 -0.034951 -0.891014 10 6 0 1.992196 -1.285442 -0.373486 11 6 0 -0.408054 -0.771069 -1.028535 12 6 0 -0.214014 0.618708 -1.123762 13 1 0 2.965007 0.060572 -1.776907 14 1 0 2.401409 -2.190877 -0.840889 15 6 0 -1.283421 1.214315 -0.258609 16 6 0 -1.588870 -1.028921 -0.171421 17 8 0 -2.077576 0.199588 0.301131 18 8 0 -1.609869 2.355914 0.029613 19 8 0 -2.202678 -2.022233 0.185549 20 1 0 0.735903 1.929669 1.384837 21 1 0 -0.179582 -0.110709 1.947488 22 1 0 -0.005557 -1.502272 -1.732603 23 1 0 0.037088 1.190890 -2.024680 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2224303 0.8696845 0.6729344 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 469.8898605200 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998073 0.025913 -0.023004 0.051465 Ang= 7.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.423429142436E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-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 -0.013798598 -0.002540414 0.007925279 2 1 -0.000041072 0.001149451 0.000113961 3 6 0.000065763 0.001111671 0.004693523 4 1 -0.000563176 0.000500870 0.000609749 5 6 0.010789448 0.000136771 -0.003973140 6 1 0.000091707 0.001314751 -0.000777566 7 6 0.015267905 -0.003430312 -0.002691366 8 1 0.002098538 -0.000144091 -0.001491624 9 6 -0.011356377 0.006478351 -0.004144001 10 6 -0.003178653 0.000832613 -0.003619138 11 6 -0.006450106 -0.004103789 -0.008106712 12 6 0.010787809 -0.001521328 0.009019030 13 1 -0.001771831 -0.000444254 0.000888736 14 1 -0.001299037 -0.002090215 0.001040691 15 6 0.010166834 0.006655191 -0.003245530 16 6 -0.004610410 0.000036904 0.000565390 17 8 0.002540674 -0.000526726 0.000100811 18 8 -0.001584833 0.000670761 -0.000944342 19 8 -0.001557131 -0.000476807 -0.000934174 20 1 0.000045833 -0.000674212 0.001961238 21 1 -0.001302190 0.000323738 0.002288713 22 1 0.000095889 -0.004143896 0.002441551 23 1 -0.004436986 0.000884972 -0.001721080 ------------------------------------------------------------------- Cartesian Forces: Max 0.015267905 RMS 0.004627907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015454498 RMS 0.002758968 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 --- -0.07546 -0.00350 0.00309 0.01032 0.01334 Eigenvalues --- 0.01518 0.01592 0.01793 0.02128 0.02512 Eigenvalues --- 0.02739 0.02934 0.03282 0.03485 0.03644 Eigenvalues --- 0.03808 0.03822 0.03865 0.04107 0.04389 Eigenvalues --- 0.04545 0.05177 0.05610 0.05873 0.06321 Eigenvalues --- 0.06660 0.07041 0.07976 0.08468 0.09060 Eigenvalues --- 0.10060 0.10496 0.10906 0.11448 0.12699 Eigenvalues --- 0.13493 0.14579 0.16972 0.18761 0.23210 Eigenvalues --- 0.24447 0.28247 0.36209 0.36701 0.38633 Eigenvalues --- 0.39460 0.40129 0.40200 0.40590 0.41606 Eigenvalues --- 0.42346 0.42464 0.44231 0.45245 0.46082 Eigenvalues --- 0.50896 0.53985 0.78334 0.94052 0.95190 Eigenvalues --- 0.96880 1.44508 1.47904 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55022 0.53390 -0.17367 0.16828 0.15082 D67 D76 D75 D29 D44 1 -0.14724 -0.14616 -0.13707 0.12708 -0.11813 RFO step: Lambda0=4.650051021D-05 Lambda=-9.71140659D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.927 Iteration 1 RMS(Cart)= 0.09487363 RMS(Int)= 0.00474100 Iteration 2 RMS(Cart)= 0.00591186 RMS(Int)= 0.00134404 Iteration 3 RMS(Cart)= 0.00002085 RMS(Int)= 0.00134389 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00134389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12683 -0.00047 0.00000 0.00057 0.00057 2.12740 R2 2.87124 0.00142 0.00000 0.00629 0.00767 2.87891 R3 2.85632 -0.01431 0.00000 -0.09738 -0.09815 2.75817 R4 2.12293 0.00008 0.00000 0.00576 0.00576 2.12868 R5 2.12781 -0.00039 0.00000 0.00065 0.00065 2.12846 R6 2.83047 -0.00723 0.00000 -0.01997 -0.01772 2.81275 R7 2.11981 0.00067 0.00000 0.00093 0.00093 2.12073 R8 2.08374 -0.00129 0.00000 0.00111 0.00111 2.08485 R9 2.63287 0.00344 0.00000 -0.00262 -0.00293 2.62993 R10 4.21383 -0.00258 0.00000 -0.09788 -0.09939 4.11444 R11 2.08188 0.00048 0.00000 -0.00111 -0.00111 2.08077 R12 2.62328 0.01545 0.00000 0.03127 0.03079 2.65407 R13 3.97404 -0.00027 0.00000 0.09523 0.09605 4.07010 R14 2.63214 0.00427 0.00000 0.00477 0.00390 2.63604 R15 2.07688 0.00067 0.00000 -0.00154 -0.00154 2.07534 R16 2.07503 0.00135 0.00000 0.00321 0.00321 2.07824 R17 2.65787 0.00769 0.00000 -0.00523 -0.00440 2.65347 R18 2.80002 -0.00190 0.00000 0.01535 0.01578 2.81580 R19 2.06350 -0.00045 0.00000 0.00124 0.00124 2.06474 R20 2.83262 0.00088 0.00000 0.00524 0.00551 2.83812 R21 2.07190 0.00013 0.00000 -0.00270 -0.00270 2.06920 R22 2.65482 0.00438 0.00000 0.02691 0.02592 2.68074 R23 2.30894 -0.00141 0.00000 -0.00234 -0.00234 2.30660 R24 2.65328 0.00760 0.00000 0.02818 0.02729 2.68057 R25 2.30737 0.00086 0.00000 0.00089 0.00089 2.30825 A1 1.91999 -0.00227 0.00000 -0.01124 -0.00974 1.91025 A2 1.86143 -0.00128 0.00000 0.02738 0.02884 1.89027 A3 1.85050 0.00161 0.00000 0.00078 -0.00005 1.85045 A4 1.97758 0.00504 0.00000 0.00797 0.00233 1.97991 A5 1.92199 -0.00056 0.00000 -0.00992 -0.00843 1.91356 A6 1.92718 -0.00279 0.00000 -0.01440 -0.01238 1.91479 A7 1.90838 -0.00104 0.00000 -0.00766 -0.00817 1.90021 A8 1.96186 -0.00044 0.00000 -0.00981 -0.01152 1.95034 A9 1.92561 0.00144 0.00000 0.01005 0.01135 1.93696 A10 1.88068 0.00033 0.00000 -0.00971 -0.00913 1.87155 A11 1.85434 0.00061 0.00000 0.01406 0.01385 1.86819 A12 1.92918 -0.00087 0.00000 0.00375 0.00404 1.93323 A13 2.02279 -0.00039 0.00000 -0.00678 -0.00425 2.01854 A14 2.08221 0.00117 0.00000 0.03881 0.04043 2.12265 A15 1.82590 -0.00663 0.00000 -0.10895 -0.11276 1.71314 A16 2.12233 -0.00072 0.00000 -0.04299 -0.04705 2.07528 A17 1.70821 0.00030 0.00000 0.04277 0.04432 1.75252 A18 1.49693 0.00602 0.00000 0.09210 0.09537 1.59230 A19 2.04222 0.00105 0.00000 -0.00139 -0.00076 2.04146 A20 2.04815 -0.00074 0.00000 -0.01027 -0.01064 2.03750 A21 1.77464 -0.00662 0.00000 -0.06340 -0.06384 1.71080 A22 2.08986 0.00014 0.00000 0.02162 0.02114 2.11100 A23 1.69763 0.00030 0.00000 0.01112 0.01017 1.70781 A24 1.66708 0.00527 0.00000 0.03138 0.03149 1.69858 A25 2.06426 -0.00308 0.00000 -0.01144 -0.01273 2.05153 A26 2.09821 0.00311 0.00000 0.05413 0.05481 2.15302 A27 2.11295 -0.00014 0.00000 -0.04228 -0.04172 2.07123 A28 2.05901 -0.00053 0.00000 -0.00091 -0.00214 2.05687 A29 2.12527 -0.00180 0.00000 -0.01196 -0.01138 2.11389 A30 2.08748 0.00231 0.00000 0.01327 0.01385 2.10132 A31 1.79070 0.00077 0.00000 0.02771 0.02453 1.81523 A32 1.60579 -0.00121 0.00000 0.03435 0.03694 1.64273 A33 1.63638 0.00055 0.00000 0.00567 0.00602 1.64240 A34 1.89765 -0.00128 0.00000 -0.01385 -0.01531 1.88234 A35 2.17385 0.00142 0.00000 0.02221 0.02259 2.19645 A36 2.15340 -0.00027 0.00000 -0.03350 -0.03491 2.11849 A37 1.89483 -0.00105 0.00000 -0.01165 -0.01121 1.88362 A38 1.92773 -0.00430 0.00000 -0.05985 -0.06080 1.86694 A39 1.54587 0.00145 0.00000 -0.00804 -0.00675 1.53912 A40 1.82877 0.00368 0.00000 0.03668 0.03627 1.86505 A41 2.21793 -0.00188 0.00000 -0.02215 -0.02326 2.19468 A42 2.01561 0.00026 0.00000 0.03499 0.03382 2.04943 A43 1.92437 -0.00432 0.00000 -0.03253 -0.03201 1.89236 A44 2.34342 0.00085 0.00000 0.00430 0.00387 2.34730 A45 2.01511 0.00347 0.00000 0.02884 0.02841 2.04353 A46 1.89632 -0.00095 0.00000 -0.00590 -0.00510 1.89123 A47 2.36216 -0.00113 0.00000 -0.00709 -0.00751 2.35465 A48 2.02465 0.00209 0.00000 0.01308 0.01266 2.03731 A49 1.87668 0.00281 0.00000 0.01406 0.01336 1.89003 D1 0.20851 0.00086 0.00000 0.18432 0.18409 0.39260 D2 2.29634 0.00029 0.00000 0.16070 0.16023 2.45657 D3 -1.82484 -0.00010 0.00000 0.16599 0.16554 -1.65929 D4 -1.87314 0.00076 0.00000 0.15208 0.15261 -1.72053 D5 0.21469 0.00019 0.00000 0.12846 0.12875 0.34344 D6 2.37669 -0.00020 0.00000 0.13374 0.13407 2.51076 D7 2.24194 0.00115 0.00000 0.17277 0.17351 2.41545 D8 -1.95342 0.00058 0.00000 0.14916 0.14966 -1.80376 D9 0.20859 0.00019 0.00000 0.15444 0.15497 0.36356 D10 1.13209 0.00108 0.00000 -0.17166 -0.17210 0.95999 D11 -1.66263 0.00105 0.00000 -0.12977 -0.13018 -1.79281 D12 2.99083 -0.00259 0.00000 -0.18731 -0.18523 2.80560 D13 -3.03614 0.00044 0.00000 -0.16209 -0.16273 3.08431 D14 0.45233 0.00041 0.00000 -0.12020 -0.12081 0.33152 D15 -1.17740 -0.00323 0.00000 -0.17774 -0.17586 -1.35326 D16 -0.87086 0.00129 0.00000 -0.18037 -0.18149 -1.05235 D17 2.61761 0.00125 0.00000 -0.13848 -0.13957 2.47804 D18 0.98788 -0.00238 0.00000 -0.19601 -0.19462 0.79327 D19 2.84194 0.00084 0.00000 -0.08667 -0.08564 2.75630 D20 -0.77190 0.00184 0.00000 -0.05939 -0.05862 -0.83053 D21 1.01809 0.00396 0.00000 -0.06248 -0.06103 0.95707 D22 -1.33737 -0.00050 0.00000 -0.10872 -0.10851 -1.44588 D23 1.33197 0.00049 0.00000 -0.08144 -0.08149 1.25048 D24 3.12197 0.00262 0.00000 -0.08453 -0.08390 3.03807 D25 0.68192 -0.00006 0.00000 -0.09544 -0.09503 0.58690 D26 -2.93192 0.00093 0.00000 -0.06816 -0.06801 -2.99994 D27 -1.14193 0.00306 0.00000 -0.07125 -0.07042 -1.21234 D28 -0.62324 0.00183 0.00000 0.04313 0.04317 -0.58007 D29 2.68098 0.00178 0.00000 0.03902 0.03949 2.72047 D30 2.88562 0.00169 0.00000 0.07880 0.07691 2.96252 D31 -0.09335 0.00165 0.00000 0.07469 0.07323 -0.02013 D32 1.19882 -0.00234 0.00000 -0.02778 -0.02723 1.17159 D33 -1.78015 -0.00238 0.00000 -0.03190 -0.03092 -1.81106 D34 0.68945 0.00175 0.00000 0.11109 0.10755 0.79700 D35 -1.22509 0.00328 0.00000 0.11354 0.11000 -1.11509 D36 2.90011 0.00362 0.00000 0.14324 0.14026 3.04038 D37 2.77432 -0.00059 0.00000 0.08659 0.08392 2.85824 D38 0.85978 0.00094 0.00000 0.08903 0.08637 0.94615 D39 -1.29820 0.00129 0.00000 0.11874 0.11663 -1.18157 D40 -1.39099 -0.00061 0.00000 0.05385 0.05526 -1.33573 D41 2.97765 0.00092 0.00000 0.05629 0.05771 3.03537 D42 0.81967 0.00126 0.00000 0.08600 0.08798 0.90765 D43 0.66028 -0.00173 0.00000 -0.02817 -0.02788 0.63240 D44 -2.61345 -0.00270 0.00000 -0.02805 -0.02813 -2.64158 D45 -2.96693 -0.00046 0.00000 -0.00688 -0.00632 -2.97325 D46 0.04253 -0.00144 0.00000 -0.00676 -0.00657 0.03595 D47 -1.19320 0.00310 0.00000 0.02975 0.03066 -1.16254 D48 1.81626 0.00213 0.00000 0.02987 0.03041 1.84666 D49 -1.41097 0.00013 0.00000 0.04999 0.05125 -1.35972 D50 0.58501 0.00163 0.00000 0.05511 0.05662 0.64163 D51 2.62267 0.00181 0.00000 0.08004 0.08144 2.70411 D52 2.78489 0.00067 0.00000 0.06474 0.06517 2.85006 D53 -1.50232 0.00217 0.00000 0.06986 0.07055 -1.43177 D54 0.53534 0.00236 0.00000 0.09479 0.09536 0.63070 D55 0.67340 -0.00062 0.00000 0.03397 0.03405 0.70745 D56 2.66938 0.00088 0.00000 0.03909 0.03942 2.70880 D57 -1.57615 0.00107 0.00000 0.06402 0.06424 -1.51191 D58 0.05325 -0.00057 0.00000 0.02378 0.02389 0.07714 D59 3.03585 -0.00092 0.00000 0.02540 0.02513 3.06098 D60 -2.95504 0.00016 0.00000 0.01601 0.01658 -2.93846 D61 0.02756 -0.00019 0.00000 0.01764 0.01782 0.04538 D62 0.40907 -0.00059 0.00000 -0.05245 -0.05483 0.35424 D63 -1.65082 0.00297 0.00000 0.00331 0.00246 -1.64836 D64 2.20256 -0.00048 0.00000 -0.08468 -0.08453 2.11803 D65 2.09373 -0.00197 0.00000 -0.00855 -0.00989 2.08384 D66 0.03384 0.00160 0.00000 0.04721 0.04740 0.08124 D67 -2.39595 -0.00186 0.00000 -0.04078 -0.03960 -2.43555 D68 -1.39942 -0.00245 0.00000 -0.08964 -0.09174 -1.49116 D69 2.82388 0.00112 0.00000 -0.03388 -0.03445 2.78943 D70 0.39408 -0.00234 0.00000 -0.12187 -0.12145 0.27263 D71 1.77155 -0.00087 0.00000 0.00564 0.00394 1.77549 D72 -1.38192 0.00044 0.00000 0.01526 0.01379 -1.36813 D73 -0.04401 -0.00110 0.00000 -0.03445 -0.03311 -0.07713 D74 3.08570 0.00021 0.00000 -0.02482 -0.02326 3.06244 D75 -2.83907 -0.00104 0.00000 0.03189 0.03049 -2.80858 D76 0.29064 0.00027 0.00000 0.04152 0.04034 0.33099 D77 -2.05090 -0.00015 0.00000 -0.02287 -0.02210 -2.07300 D78 1.11808 0.00003 0.00000 -0.05304 -0.05285 1.06523 D79 -0.01351 -0.00143 0.00000 -0.04526 -0.04567 -0.05919 D80 -3.12772 -0.00125 0.00000 -0.07543 -0.07642 3.07905 D81 2.51266 0.00031 0.00000 0.00323 0.00542 2.51808 D82 -0.60155 0.00049 0.00000 -0.02694 -0.02532 -0.62687 D83 -0.01348 0.00074 0.00000 0.02407 0.02440 0.01091 D84 3.10639 0.00058 0.00000 0.04778 0.04880 -3.12799 D85 0.03435 0.00030 0.00000 0.00570 0.00461 0.03897 D86 -3.09795 -0.00071 0.00000 -0.00170 -0.00307 -3.10102 Item Value Threshold Converged? Maximum Force 0.015454 0.000450 NO RMS Force 0.002759 0.000300 NO Maximum Displacement 0.606192 0.001800 NO RMS Displacement 0.095982 0.001200 NO Predicted change in Energy=-8.477670D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105674 -0.365782 -0.280969 2 1 0 0.132189 -0.856081 -1.294016 3 6 0 0.770044 1.002765 -0.362226 4 1 0 0.745556 1.356783 -1.431195 5 6 0 -1.282750 -0.311561 0.165854 6 1 0 -1.816719 -1.276818 0.183973 7 6 0 0.047499 2.015895 0.454445 8 1 0 0.618321 2.903670 0.768181 9 6 0 -1.347857 2.070264 0.304220 10 6 0 -2.022806 0.865577 0.106728 11 6 0 -0.911987 -0.026992 2.292364 12 6 0 0.080424 0.965481 2.334450 13 1 0 -1.936143 2.985487 0.453818 14 1 0 -3.121335 0.844496 0.059231 15 6 0 1.401955 0.256764 2.417447 16 6 0 -0.244205 -1.348142 2.462376 17 8 0 1.158099 -1.138137 2.502127 18 8 0 2.567705 0.618505 2.423042 19 8 0 -0.630174 -2.502050 2.569729 20 1 0 1.849201 0.944119 -0.059877 21 1 0 0.699303 -1.034746 0.403856 22 1 0 -1.967485 0.112757 2.537725 23 1 0 -0.004732 1.934310 2.837529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125771 0.000000 3 C 1.523454 2.174949 0.000000 4 H 2.167879 2.300393 1.126332 0.000000 5 C 1.459559 2.104703 2.494050 3.073754 0.000000 6 H 2.177557 2.481877 3.490870 4.013711 1.103256 7 C 2.493312 3.363412 1.488441 2.115975 2.696275 8 H 3.471720 4.315635 2.216817 2.691895 3.783461 9 C 2.896467 3.648067 2.463577 2.811245 2.386729 10 C 2.489374 3.093573 2.835269 3.204734 1.391701 11 C 2.787913 3.826201 3.307034 4.304320 2.177266 12 C 2.934845 4.060361 2.783707 3.843904 2.862147 13 H 3.992485 4.700060 3.452617 3.660254 3.373480 14 H 3.463250 3.912628 3.917334 4.175722 2.174449 15 C 3.057672 4.077461 2.946593 4.056223 3.549691 16 C 2.934858 3.807135 3.812328 4.843154 2.725269 17 O 3.074045 3.942430 3.597022 4.676092 3.478382 18 O 3.787096 4.682165 3.337208 4.326711 4.559158 19 O 3.637526 4.268365 4.779195 5.726309 3.317034 20 H 2.191941 2.777040 1.122245 1.807992 3.381834 21 H 1.126451 1.798975 2.177921 3.014791 2.123246 22 H 3.531576 4.475435 4.086061 4.965936 2.504931 23 H 3.876550 4.987453 3.421474 4.372467 3.716868 6 7 8 9 10 6 H 0.000000 7 C 3.793471 0.000000 8 H 4.873109 1.101096 0.000000 9 C 3.381900 1.404472 2.185333 0.000000 10 C 2.153671 2.393804 3.401013 1.394930 0.000000 11 C 2.612645 2.910661 3.640570 2.922529 2.609138 12 C 3.640275 2.153804 2.549335 2.717051 3.065339 13 H 4.272508 2.207927 2.575035 1.098222 2.149883 14 H 2.493503 3.401452 4.327566 2.169734 1.099757 15 C 4.207153 2.963523 3.215629 3.913563 4.176010 16 C 2.769297 3.928565 4.657483 4.190607 3.689587 17 O 3.773939 3.921014 4.431041 4.626494 4.457686 18 O 5.275306 3.489916 3.429379 4.682802 5.147732 19 O 2.932731 5.034431 5.833191 5.153024 4.398490 20 H 4.293133 2.158555 2.457760 3.409098 3.876385 21 H 2.537186 3.119907 3.956060 3.720467 3.333075 22 H 2.737480 3.467297 4.196054 3.033861 2.545495 23 H 4.542686 2.385052 2.368555 2.870561 3.559787 11 12 13 14 15 11 C 0.000000 12 C 1.404156 0.000000 13 H 3.674802 3.418149 0.000000 14 H 3.259998 3.929697 2.478753 0.000000 15 C 2.334629 1.501869 4.737580 5.134857 0.000000 16 C 1.490059 2.339786 5.067277 4.342884 2.299475 17 O 2.358793 2.369537 5.547447 5.311509 1.418586 18 O 3.541468 2.512927 5.455739 6.164726 1.220598 19 O 2.506445 3.547404 6.024591 4.869071 3.429839 20 H 3.755030 2.976882 4.331269 4.972960 2.609524 21 H 2.679232 2.848001 4.807321 4.271719 2.493244 22 H 1.092615 2.227642 3.549116 2.830148 3.374660 23 H 2.228681 1.094975 3.243053 4.315071 2.229214 16 17 18 19 20 16 C 0.000000 17 O 1.418499 0.000000 18 O 3.431630 2.253671 0.000000 19 O 1.221475 2.250056 4.470549 0.000000 20 H 3.999821 3.373021 2.605218 4.993817 0.000000 21 H 2.286029 2.150331 3.209560 2.934535 2.335213 22 H 2.260443 3.366791 4.564743 2.937115 4.691032 23 H 3.312488 3.302211 2.919002 4.488227 3.579456 21 22 23 21 H 0.000000 22 H 3.603043 0.000000 23 H 3.903040 2.694501 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.684519 -0.295662 1.509850 2 1 0 1.037632 -0.614239 2.530232 3 6 0 1.301876 1.051719 1.157220 4 1 0 2.236309 1.195748 1.769359 5 6 0 1.015818 -1.352677 0.559444 6 1 0 0.634120 -2.357042 0.809904 7 6 0 1.698859 1.118313 -0.275758 8 1 0 1.798058 2.120772 -0.720333 9 6 0 2.426870 0.028744 -0.781109 10 6 0 2.099260 -1.241561 -0.306951 11 6 0 -0.368308 -0.789279 -1.023991 12 6 0 -0.205045 0.600566 -1.139445 13 1 0 3.145797 0.113707 -1.606952 14 1 0 2.586193 -2.134418 -0.725481 15 6 0 -1.262318 1.235991 -0.282696 16 6 0 -1.583183 -1.039423 -0.198289 17 8 0 -2.077652 0.209098 0.258697 18 8 0 -1.539412 2.384799 0.022786 19 8 0 -2.203645 -2.034478 0.143607 20 1 0 0.605814 1.892887 1.416770 21 1 0 -0.434414 -0.190921 1.586733 22 1 0 0.006735 -1.538079 -1.725739 23 1 0 0.099349 1.135854 -2.044862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2390095 0.8834677 0.6707324 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3799863799 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.007495 0.020078 -0.002174 Ang= -2.47 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) = -0.427823530248E-01 A.U. after 15 cycles NFock= 14 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 0.023214440 -0.000991003 -0.010314654 2 1 0.000920590 0.000742528 -0.001153711 3 6 0.001633180 -0.001565126 -0.001284761 4 1 0.001300381 0.000043939 -0.000079975 5 6 -0.024309191 -0.005906370 0.007007818 6 1 -0.000414340 -0.001728688 0.002267352 7 6 -0.007088759 0.001456939 0.001706390 8 1 -0.000656227 -0.000134735 -0.000344027 9 6 0.003251922 0.000315642 0.001003351 10 6 -0.001761672 0.006124420 -0.000049433 11 6 -0.003126054 -0.009663614 -0.002416076 12 6 0.009824420 0.006524118 0.003720158 13 1 0.003674709 0.002279015 0.001427586 14 1 0.000075685 -0.000607527 0.000770738 15 6 -0.009214197 -0.003077089 -0.001133414 16 6 0.003804580 0.004617726 0.002185012 17 8 -0.001346736 0.003980762 0.004364405 18 8 -0.003826902 -0.003938874 0.000856690 19 8 0.003334675 0.004514252 -0.000672640 20 1 -0.000635879 -0.001472438 0.000816237 21 1 0.002474542 -0.001355674 -0.007255656 22 1 0.000676069 -0.001284454 0.000842556 23 1 -0.001805237 0.001126253 -0.002263946 ------------------------------------------------------------------- Cartesian Forces: Max 0.024309191 RMS 0.005443488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027500086 RMS 0.003517089 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 --- -0.07554 -0.00497 0.00317 0.01031 0.01336 Eigenvalues --- 0.01518 0.01604 0.01786 0.02238 0.02505 Eigenvalues --- 0.02741 0.02975 0.03306 0.03512 0.03671 Eigenvalues --- 0.03787 0.03830 0.03895 0.04173 0.04464 Eigenvalues --- 0.04565 0.05276 0.05598 0.05981 0.06315 Eigenvalues --- 0.06684 0.07113 0.07978 0.08757 0.09068 Eigenvalues --- 0.10068 0.10626 0.11123 0.11475 0.12939 Eigenvalues --- 0.13535 0.14516 0.16813 0.18689 0.23362 Eigenvalues --- 0.25431 0.28870 0.36289 0.36836 0.38633 Eigenvalues --- 0.39468 0.40131 0.40216 0.40595 0.41621 Eigenvalues --- 0.42348 0.42466 0.44261 0.45252 0.46209 Eigenvalues --- 0.50902 0.54014 0.78141 0.94081 0.95202 Eigenvalues --- 0.96904 1.44580 1.48048 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 -0.55112 -0.53407 0.17255 -0.16691 -0.15208 D67 D76 D75 D29 D82 1 0.14562 0.14379 0.13415 -0.12840 -0.11894 RFO step: Lambda0=1.154121363D-06 Lambda=-1.35957593D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.10567401 RMS(Int)= 0.00438576 Iteration 2 RMS(Cart)= 0.00584035 RMS(Int)= 0.00155421 Iteration 3 RMS(Cart)= 0.00001359 RMS(Int)= 0.00155416 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00155416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12740 0.00074 0.00000 -0.00592 -0.00592 2.12148 R2 2.87891 -0.00110 0.00000 -0.01584 -0.01512 2.86379 R3 2.75817 0.02750 0.00000 0.11304 0.11301 2.87118 R4 2.12868 -0.00230 0.00000 -0.00791 -0.00791 2.12078 R5 2.12846 0.00006 0.00000 0.00219 0.00219 2.13065 R6 2.81275 0.00711 0.00000 0.00510 0.00561 2.81836 R7 2.12073 -0.00031 0.00000 -0.00119 -0.00119 2.11955 R8 2.08485 0.00175 0.00000 -0.00308 -0.00308 2.08177 R9 2.62993 0.00604 0.00000 0.01734 0.01811 2.64805 R10 4.11444 0.00484 0.00000 0.01283 0.01364 4.12808 R11 2.08077 -0.00055 0.00000 -0.00101 -0.00101 2.07976 R12 2.65407 -0.00542 0.00000 -0.01322 -0.01426 2.63980 R13 4.07010 0.00025 0.00000 0.00978 0.00863 4.07873 R14 2.63604 0.00225 0.00000 0.02357 0.02325 2.65928 R15 2.07534 0.00013 0.00000 0.00021 0.00021 2.07555 R16 2.07824 -0.00010 0.00000 0.00006 0.00006 2.07830 R17 2.65347 0.00671 0.00000 0.01242 0.01297 2.66644 R18 2.81580 -0.00453 0.00000 0.00477 0.00582 2.82162 R19 2.06474 -0.00063 0.00000 0.00066 0.00066 2.06540 R20 2.83812 -0.00685 0.00000 -0.00600 -0.00666 2.83146 R21 2.06920 0.00010 0.00000 -0.00333 -0.00333 2.06587 R22 2.68074 -0.00793 0.00000 -0.03447 -0.03557 2.64517 R23 2.30660 -0.00482 0.00000 -0.00529 -0.00529 2.30131 R24 2.68057 -0.00698 0.00000 -0.01771 -0.01777 2.66280 R25 2.30825 -0.00538 0.00000 -0.00592 -0.00592 2.30233 A1 1.91025 0.00198 0.00000 0.02362 0.02426 1.93451 A2 1.89027 0.00271 0.00000 0.02636 0.02665 1.91691 A3 1.85045 -0.00246 0.00000 -0.02058 -0.02046 1.82999 A4 1.97991 -0.00481 0.00000 -0.01682 -0.01722 1.96269 A5 1.91356 -0.00099 0.00000 -0.00963 -0.01028 1.90328 A6 1.91479 0.00376 0.00000 -0.00271 -0.00313 1.91166 A7 1.90021 0.00074 0.00000 -0.00271 -0.00154 1.89867 A8 1.95034 0.00296 0.00000 0.01631 0.01524 1.96557 A9 1.93696 -0.00317 0.00000 -0.01175 -0.01247 1.92449 A10 1.87155 -0.00237 0.00000 -0.03240 -0.03230 1.83925 A11 1.86819 0.00048 0.00000 0.01297 0.01294 1.88112 A12 1.93323 0.00129 0.00000 0.01637 0.01704 1.95027 A13 2.01854 0.00019 0.00000 -0.01236 -0.01228 2.00625 A14 2.12265 -0.00280 0.00000 -0.01983 -0.01918 2.10346 A15 1.71314 0.00655 0.00000 0.00461 0.00267 1.71582 A16 2.07528 0.00252 0.00000 0.02244 0.02161 2.09689 A17 1.75252 -0.00009 0.00000 0.03301 0.03495 1.78748 A18 1.59230 -0.00622 0.00000 -0.01129 -0.01216 1.58013 A19 2.04146 -0.00113 0.00000 0.00423 0.00482 2.04628 A20 2.03750 0.00192 0.00000 0.01688 0.01902 2.05652 A21 1.71080 0.00722 0.00000 0.09092 0.08902 1.79982 A22 2.11100 -0.00131 0.00000 -0.01066 -0.01346 2.09754 A23 1.70781 -0.00095 0.00000 -0.03949 -0.03795 1.66986 A24 1.69858 -0.00481 0.00000 -0.07023 -0.07266 1.62592 A25 2.05153 0.00289 0.00000 -0.01034 -0.01164 2.03989 A26 2.15302 -0.00614 0.00000 -0.07518 -0.07436 2.07867 A27 2.07123 0.00323 0.00000 0.08293 0.08300 2.15424 A28 2.05687 -0.00081 0.00000 0.01471 0.01482 2.07169 A29 2.11389 -0.00024 0.00000 -0.05302 -0.05317 2.06072 A30 2.10132 0.00106 0.00000 0.03635 0.03610 2.13742 A31 1.81523 -0.00019 0.00000 0.03041 0.02458 1.83982 A32 1.64273 0.00556 0.00000 0.13143 0.13471 1.77744 A33 1.64240 -0.00254 0.00000 -0.05923 -0.05646 1.58593 A34 1.88234 -0.00251 0.00000 -0.01891 -0.02193 1.86041 A35 2.19645 0.00140 0.00000 0.01360 0.01295 2.20939 A36 2.11849 0.00015 0.00000 -0.03352 -0.03373 2.08476 A37 1.88362 0.00042 0.00000 0.01991 0.01397 1.89759 A38 1.86694 0.00431 0.00000 -0.03602 -0.03467 1.83227 A39 1.53912 -0.00262 0.00000 -0.03638 -0.03263 1.50649 A40 1.86505 -0.00375 0.00000 -0.00771 -0.00569 1.85936 A41 2.19468 0.00202 0.00000 0.01163 0.01121 2.20588 A42 2.04943 0.00101 0.00000 0.02950 0.02691 2.07634 A43 1.89236 0.00457 0.00000 0.01785 0.01706 1.90942 A44 2.34730 0.00081 0.00000 0.01056 0.01095 2.35825 A45 2.04353 -0.00538 0.00000 -0.02844 -0.02807 2.01546 A46 1.89123 0.00255 0.00000 0.01615 0.01771 1.90894 A47 2.35465 0.00070 0.00000 0.00259 0.00178 2.35643 A48 2.03731 -0.00325 0.00000 -0.01876 -0.01954 2.01776 A49 1.89003 -0.00091 0.00000 -0.00903 -0.00962 1.88041 D1 0.39260 -0.00026 0.00000 0.08136 0.08145 0.47405 D2 2.45657 -0.00094 0.00000 0.04948 0.04971 2.50628 D3 -1.65929 0.00056 0.00000 0.07407 0.07391 -1.58539 D4 -1.72053 -0.00192 0.00000 0.04194 0.04132 -1.67921 D5 0.34344 -0.00260 0.00000 0.01006 0.00958 0.35303 D6 2.51076 -0.00109 0.00000 0.03464 0.03378 2.54454 D7 2.41545 -0.00266 0.00000 0.06457 0.06456 2.48002 D8 -1.80376 -0.00333 0.00000 0.03269 0.03282 -1.77094 D9 0.36356 -0.00183 0.00000 0.05728 0.05702 0.42058 D10 0.95999 0.00077 0.00000 -0.07972 -0.07961 0.88038 D11 -1.79281 0.00040 0.00000 -0.05776 -0.05856 -1.85137 D12 2.80560 0.00426 0.00000 -0.04295 -0.04178 2.76382 D13 3.08431 0.00207 0.00000 -0.04189 -0.04088 3.04343 D14 0.33152 0.00170 0.00000 -0.01993 -0.01983 0.31169 D15 -1.35326 0.00556 0.00000 -0.00511 -0.00305 -1.35631 D16 -1.05235 0.00019 0.00000 -0.06835 -0.06822 -1.12057 D17 2.47804 -0.00019 0.00000 -0.04639 -0.04717 2.43087 D18 0.79327 0.00367 0.00000 -0.03158 -0.03039 0.76288 D19 2.75630 0.00012 0.00000 -0.03786 -0.03839 2.71792 D20 -0.83053 -0.00141 0.00000 -0.01731 -0.01773 -0.84826 D21 0.95707 -0.00250 0.00000 -0.04393 -0.04639 0.91068 D22 -1.44588 0.00123 0.00000 -0.05218 -0.05199 -1.49787 D23 1.25048 -0.00029 0.00000 -0.03162 -0.03134 1.21914 D24 3.03807 -0.00138 0.00000 -0.05825 -0.05999 2.97808 D25 0.58690 0.00113 0.00000 -0.04663 -0.04644 0.54045 D26 -2.99994 -0.00040 0.00000 -0.02608 -0.02578 -3.02572 D27 -1.21234 -0.00149 0.00000 -0.05270 -0.05444 -1.26678 D28 -0.58007 -0.00049 0.00000 0.01070 0.01028 -0.56979 D29 2.72047 -0.00074 0.00000 0.02098 0.02178 2.74225 D30 2.96252 -0.00033 0.00000 0.04120 0.04028 3.00281 D31 -0.02013 -0.00058 0.00000 0.05148 0.05178 0.03165 D32 1.17159 0.00296 0.00000 0.00636 0.00357 1.17516 D33 -1.81106 0.00271 0.00000 0.01665 0.01506 -1.79600 D34 0.79700 -0.00176 0.00000 0.11814 0.11946 0.91646 D35 -1.11509 -0.00072 0.00000 0.09470 0.09198 -1.02311 D36 3.04038 -0.00126 0.00000 0.11926 0.11888 -3.12392 D37 2.85824 0.00029 0.00000 0.11508 0.11679 2.97503 D38 0.94615 0.00132 0.00000 0.09165 0.08931 1.03546 D39 -1.18157 0.00078 0.00000 0.11620 0.11622 -1.06536 D40 -1.33573 0.00147 0.00000 0.13984 0.14085 -1.19488 D41 3.03537 0.00250 0.00000 0.11640 0.11336 -3.13445 D42 0.90765 0.00196 0.00000 0.14096 0.14027 1.04792 D43 0.63240 0.00215 0.00000 0.00065 0.00073 0.63312 D44 -2.64158 0.00229 0.00000 -0.01579 -0.01597 -2.65756 D45 -2.97325 0.00066 0.00000 0.02648 0.02729 -2.94597 D46 0.03595 0.00079 0.00000 0.01005 0.01058 0.04654 D47 -1.16254 -0.00397 0.00000 -0.06941 -0.06543 -1.22797 D48 1.84666 -0.00384 0.00000 -0.08585 -0.08213 1.76453 D49 -1.35972 0.00149 0.00000 0.16448 0.16494 -1.19477 D50 0.64163 -0.00051 0.00000 0.14733 0.14782 0.78945 D51 2.70411 0.00025 0.00000 0.16183 0.16265 2.86676 D52 2.85006 0.00120 0.00000 0.14810 0.14912 2.99918 D53 -1.43177 -0.00080 0.00000 0.13094 0.13199 -1.29978 D54 0.63070 -0.00005 0.00000 0.14544 0.14683 0.77753 D55 0.70745 0.00398 0.00000 0.18602 0.18406 0.89151 D56 2.70880 0.00198 0.00000 0.16887 0.16694 2.87574 D57 -1.51191 0.00273 0.00000 0.18337 0.18177 -1.33014 D58 0.07714 -0.00048 0.00000 0.00822 0.00863 0.08576 D59 3.06098 -0.00036 0.00000 -0.01047 -0.01195 3.04903 D60 -2.93846 0.00013 0.00000 0.03586 0.03878 -2.89968 D61 0.04538 0.00025 0.00000 0.01717 0.01821 0.06359 D62 0.35424 -0.00142 0.00000 -0.16248 -0.16456 0.18968 D63 -1.64836 -0.00475 0.00000 -0.12660 -0.12833 -1.77669 D64 2.11803 -0.00359 0.00000 -0.18913 -0.19130 1.92673 D65 2.08384 0.00382 0.00000 -0.01335 -0.01423 2.06961 D66 0.08124 0.00050 0.00000 0.02253 0.02200 0.10324 D67 -2.43555 0.00165 0.00000 -0.04000 -0.04097 -2.47652 D68 -1.49116 0.00143 0.00000 -0.11570 -0.11611 -1.60727 D69 2.78943 -0.00189 0.00000 -0.07982 -0.07988 2.70955 D70 0.27263 -0.00074 0.00000 -0.14235 -0.14285 0.12979 D71 1.77549 0.00144 0.00000 0.07415 0.07055 1.84604 D72 -1.36813 0.00047 0.00000 0.06278 0.06023 -1.30790 D73 -0.07713 0.00008 0.00000 -0.00183 -0.00075 -0.07788 D74 3.06244 -0.00088 0.00000 -0.01320 -0.01107 3.05137 D75 -2.80858 0.00193 0.00000 0.08117 0.07877 -2.72981 D76 0.33099 0.00096 0.00000 0.06980 0.06845 0.39944 D77 -2.07300 -0.00200 0.00000 -0.04007 -0.03639 -2.10939 D78 1.06523 -0.00002 0.00000 -0.04930 -0.04619 1.01904 D79 -0.05919 -0.00125 0.00000 -0.03818 -0.03927 -0.09845 D80 3.07905 0.00073 0.00000 -0.04741 -0.04907 3.02998 D81 2.51808 -0.00168 0.00000 0.01231 0.01276 2.53084 D82 -0.62687 0.00030 0.00000 0.00308 0.00296 -0.62391 D83 0.01091 0.00143 0.00000 0.03698 0.03843 0.04934 D84 -3.12799 -0.00017 0.00000 0.04431 0.04603 -3.08196 D85 0.03897 -0.00075 0.00000 -0.02176 -0.02309 0.01587 D86 -3.10102 0.00001 0.00000 -0.01276 -0.01502 -3.11604 Item Value Threshold Converged? Maximum Force 0.027500 0.000450 NO RMS Force 0.003517 0.000300 NO Maximum Displacement 0.371742 0.001800 NO RMS Displacement 0.105873 0.001200 NO Predicted change in Energy=-1.109418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077117 -0.395371 -0.386008 2 1 0 0.091799 -0.888762 -1.394309 3 6 0 0.764123 0.954478 -0.436268 4 1 0 0.681187 1.365346 -1.482952 5 6 0 -1.352125 -0.300582 0.120690 6 1 0 -1.922093 -1.242527 0.082596 7 6 0 0.105370 1.966323 0.439245 8 1 0 0.722720 2.807094 0.790262 9 6 0 -1.281737 2.103866 0.347528 10 6 0 -2.024421 0.928874 0.128181 11 6 0 -0.918694 -0.099802 2.252310 12 6 0 -0.000269 0.966990 2.349410 13 1 0 -1.739425 3.073017 0.587530 14 1 0 -3.124149 0.917378 0.125861 15 6 0 1.351794 0.349695 2.538892 16 6 0 -0.150552 -1.350200 2.527849 17 8 0 1.214462 -1.036010 2.681356 18 8 0 2.493890 0.770129 2.582365 19 8 0 -0.437316 -2.527602 2.653736 20 1 0 1.854364 0.844671 -0.196807 21 1 0 0.666061 -1.081600 0.278610 22 1 0 -1.986423 -0.063262 2.482929 23 1 0 -0.195906 1.954423 2.775805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.122640 0.000000 3 C 1.515452 2.183436 0.000000 4 H 2.160627 2.331574 1.127492 0.000000 5 C 1.519362 2.173958 2.522674 3.079178 0.000000 6 H 2.221285 2.522332 3.508818 4.003624 1.101624 7 C 2.501887 3.393171 1.491412 2.094655 2.713784 8 H 3.472203 4.339327 2.222223 2.692186 3.796177 9 C 2.937813 3.725106 2.474060 2.783727 2.416150 10 C 2.536627 3.178075 2.845213 3.179083 1.401285 11 C 2.835440 3.865408 3.342429 4.319543 2.184485 12 C 3.056882 4.179441 2.888677 3.912808 2.898525 13 H 4.034516 4.793408 3.435713 3.614194 3.427698 14 H 3.497632 3.989408 3.928871 4.155663 2.150239 15 C 3.276425 4.311778 3.092361 4.201962 3.685341 16 C 3.074751 3.956638 3.864474 4.914519 2.887886 17 O 3.333570 4.230024 3.726181 4.836564 3.699355 18 O 4.001302 4.933143 3.483996 4.490766 4.690213 19 O 3.748479 4.399140 4.807958 5.789497 3.494683 20 H 2.175341 2.746896 1.121617 1.817034 3.419646 21 H 1.122267 1.779219 2.160158 3.015107 2.169793 22 H 3.549549 4.475872 4.137996 4.988514 2.457403 23 H 3.948814 5.055326 3.498422 4.387860 3.670357 6 7 8 9 10 6 H 0.000000 7 C 3.812417 0.000000 8 H 4.888277 1.100559 0.000000 9 C 3.417396 1.396924 2.169883 0.000000 10 C 2.174289 2.389366 3.393058 1.407231 0.000000 11 C 2.649582 2.933391 3.644429 2.935328 2.606286 12 C 3.703217 2.158369 2.517863 2.634802 3.005412 13 H 4.348821 2.156393 2.484749 1.098332 2.211238 14 H 2.472247 3.410027 4.337148 2.202583 1.099791 15 C 4.391685 2.928408 3.080949 3.848984 4.188771 16 C 3.021458 3.927733 4.589651 4.238390 3.803152 17 O 4.078502 3.907831 4.311321 4.640753 4.568351 18 O 5.458987 3.424744 3.240047 4.585708 5.144254 19 O 3.235234 5.039230 5.768639 5.242341 4.565584 20 H 4.323897 2.172934 2.471037 3.423010 3.893286 21 H 2.600550 3.103226 3.922619 3.734416 3.362043 22 H 2.675145 3.559699 4.294592 3.122974 2.555507 23 H 4.522564 2.355933 2.348042 2.664187 3.377148 11 12 13 14 15 11 C 0.000000 12 C 1.411020 0.000000 13 H 3.675850 3.250267 0.000000 14 H 3.228076 3.834744 2.603339 0.000000 15 C 2.332229 1.498343 4.558501 5.116547 0.000000 16 C 1.493137 2.328904 5.084703 4.444517 2.268658 17 O 2.368738 2.365960 5.476647 5.400910 1.399762 18 O 3.537152 2.512738 5.215709 6.133389 1.217800 19 O 2.507405 3.534940 6.109962 5.047486 3.390125 20 H 3.818383 3.152435 4.300701 4.989488 2.825177 21 H 2.714935 2.988132 4.810680 4.287767 2.761831 22 H 1.092962 2.241441 3.672845 2.794968 3.364129 23 H 2.239712 1.093211 2.902112 4.083169 2.242021 16 17 18 19 20 16 C 0.000000 17 O 1.409094 0.000000 18 O 3.389962 2.215597 0.000000 19 O 1.218342 2.225755 4.412720 0.000000 20 H 4.032481 3.497178 2.852779 4.974899 0.000000 21 H 2.407921 2.464957 3.475219 2.991586 2.312705 22 H 2.242465 3.351310 4.558249 2.915799 4.770427 23 H 3.314222 3.307680 2.945331 4.490182 3.777774 21 22 23 21 H 0.000000 22 H 3.596069 0.000000 23 H 4.024476 2.713444 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845595 -0.453676 1.552607 2 1 0 1.253685 -0.844167 2.522814 3 6 0 1.368328 0.940412 1.270005 4 1 0 2.368350 1.062746 1.776194 5 6 0 1.159712 -1.429586 0.431272 6 1 0 0.884456 -2.476501 0.635670 7 6 0 1.627955 1.172629 -0.180160 8 1 0 1.607123 2.214126 -0.535239 9 6 0 2.364273 0.208935 -0.873358 10 6 0 2.153763 -1.134524 -0.511278 11 6 0 -0.389253 -0.802866 -0.975819 12 6 0 -0.231649 0.592903 -1.109862 13 1 0 2.954439 0.514581 -1.747783 14 1 0 2.618867 -1.971564 -1.052188 15 6 0 -1.298630 1.225169 -0.269134 16 6 0 -1.632904 -1.016864 -0.177699 17 8 0 -2.141129 0.229552 0.239075 18 8 0 -1.573649 2.364008 0.063201 19 8 0 -2.279406 -1.990697 0.165874 20 1 0 0.672409 1.710016 1.695951 21 1 0 -0.264926 -0.404196 1.706806 22 1 0 -0.071740 -1.565995 -1.690931 23 1 0 0.127664 1.122867 -1.995944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2345769 0.8453759 0.6575068 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 468.4072735489 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 -0.025610 -0.014731 -0.006216 Ang= -3.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.443213080582E-01 A.U. after 15 cycles NFock= 14 Conv=0.85D-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 -0.016349644 -0.001082566 0.010122496 2 1 -0.003207941 0.003285132 -0.001003135 3 6 -0.002138613 0.001896469 -0.000678422 4 1 0.003099694 -0.000769550 -0.000893880 5 6 0.017511772 0.006749517 -0.008909115 6 1 0.000883947 0.000458264 0.003419770 7 6 0.001328198 -0.001337343 0.001838761 8 1 0.001608225 0.000553154 -0.001751330 9 6 -0.004116234 -0.012973086 -0.002192980 10 6 0.007768915 0.002093161 0.001477961 11 6 0.002186796 -0.004500526 0.001898885 12 6 0.005056570 -0.000299096 -0.000292191 13 1 -0.004498635 -0.002526404 -0.000837436 14 1 0.000384691 0.004470172 0.000817721 15 6 -0.006301663 0.006602158 -0.002617982 16 6 -0.002217046 0.002112154 -0.004132601 17 8 -0.002823296 -0.005409278 -0.000411202 18 8 0.005974938 0.005403930 0.000854515 19 8 -0.002457199 -0.003688930 -0.000100209 20 1 -0.000919502 0.000497086 0.001471692 21 1 -0.000294058 -0.001979018 0.001483740 22 1 0.000564957 0.000545173 0.000031401 23 1 -0.001044871 -0.000100576 0.000403537 ------------------------------------------------------------------- Cartesian Forces: Max 0.017511772 RMS 0.004631275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019226010 RMS 0.002752109 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 --- -0.07574 -0.00434 0.00325 0.01051 0.01339 Eigenvalues --- 0.01526 0.01603 0.01820 0.02234 0.02493 Eigenvalues --- 0.02743 0.03017 0.03301 0.03576 0.03670 Eigenvalues --- 0.03776 0.03831 0.03888 0.04239 0.04556 Eigenvalues --- 0.04584 0.05324 0.05577 0.06213 0.06315 Eigenvalues --- 0.06719 0.07164 0.07973 0.08952 0.09087 Eigenvalues --- 0.10078 0.10632 0.11099 0.11513 0.13045 Eigenvalues --- 0.13660 0.14547 0.16899 0.18673 0.23469 Eigenvalues --- 0.25846 0.30455 0.36537 0.36934 0.38649 Eigenvalues --- 0.39470 0.40135 0.40266 0.40597 0.41643 Eigenvalues --- 0.42349 0.42468 0.44295 0.45254 0.46241 Eigenvalues --- 0.50960 0.54191 0.78217 0.94111 0.95223 Eigenvalues --- 0.97007 1.44536 1.47950 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55039 0.53530 -0.16811 0.16730 0.15769 D76 D67 D75 D29 D82 1 -0.14431 -0.14176 -0.13468 0.12666 0.12070 RFO step: Lambda0=1.314409733D-04 Lambda=-8.88758150D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11298788 RMS(Int)= 0.00474162 Iteration 2 RMS(Cart)= 0.00631012 RMS(Int)= 0.00145352 Iteration 3 RMS(Cart)= 0.00001587 RMS(Int)= 0.00145349 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12148 -0.00058 0.00000 0.00314 0.00314 2.12463 R2 2.86379 0.00114 0.00000 0.01358 0.01405 2.87784 R3 2.87118 -0.01923 0.00000 -0.09232 -0.09245 2.77873 R4 2.12078 0.00193 0.00000 0.00691 0.00691 2.12769 R5 2.13065 0.00032 0.00000 0.00043 0.00043 2.13108 R6 2.81836 -0.00331 0.00000 0.00389 0.00438 2.82274 R7 2.11955 -0.00063 0.00000 -0.00072 -0.00072 2.11883 R8 2.08177 -0.00097 0.00000 0.00127 0.00127 2.08304 R9 2.64805 -0.00500 0.00000 -0.02937 -0.02949 2.61856 R10 4.12808 -0.00389 0.00000 -0.00204 -0.00288 4.12520 R11 2.07976 0.00077 0.00000 0.00064 0.00064 2.08039 R12 2.63980 0.00085 0.00000 -0.01049 -0.01036 2.62944 R13 4.07873 -0.00211 0.00000 0.02622 0.02676 4.10549 R14 2.65928 -0.01418 0.00000 -0.03389 -0.03384 2.62544 R15 2.07555 -0.00054 0.00000 0.00042 0.00042 2.07597 R16 2.07830 -0.00043 0.00000 -0.00086 -0.00086 2.07744 R17 2.66644 -0.00045 0.00000 -0.01683 -0.01822 2.64822 R18 2.82162 -0.00365 0.00000 0.00676 0.00643 2.82805 R19 2.06540 -0.00053 0.00000 -0.00108 -0.00108 2.06432 R20 2.83146 -0.00581 0.00000 -0.00274 -0.00296 2.82850 R21 2.06587 0.00025 0.00000 0.00078 0.00078 2.06664 R22 2.64517 0.00865 0.00000 0.03173 0.03252 2.67769 R23 2.30131 0.00750 0.00000 0.00902 0.00902 2.31033 R24 2.66280 0.00195 0.00000 -0.00228 -0.00157 2.66123 R25 2.30233 0.00413 0.00000 0.00604 0.00604 2.30838 A1 1.93451 -0.00180 0.00000 -0.02068 -0.01969 1.91483 A2 1.91691 -0.00182 0.00000 -0.01366 -0.01351 1.90341 A3 1.82999 0.00160 0.00000 0.01406 0.01411 1.84410 A4 1.96269 0.00240 0.00000 0.00831 0.00784 1.97052 A5 1.90328 0.00124 0.00000 0.00687 0.00599 1.90926 A6 1.91166 -0.00168 0.00000 0.00589 0.00579 1.91745 A7 1.89867 -0.00049 0.00000 -0.00484 -0.00362 1.89505 A8 1.96557 -0.00315 0.00000 0.00960 0.00820 1.97377 A9 1.92449 0.00255 0.00000 0.00316 0.00264 1.92713 A10 1.83925 0.00232 0.00000 0.01708 0.01728 1.85653 A11 1.88112 -0.00101 0.00000 -0.01301 -0.01317 1.86795 A12 1.95027 -0.00020 0.00000 -0.01245 -0.01179 1.93848 A13 2.00625 -0.00040 0.00000 -0.00011 -0.00226 2.00400 A14 2.10346 0.00124 0.00000 0.02279 0.02335 2.12682 A15 1.71582 -0.00082 0.00000 -0.04141 -0.04396 1.67185 A16 2.09689 -0.00044 0.00000 0.00025 0.00029 2.09718 A17 1.78748 -0.00196 0.00000 -0.05189 -0.04948 1.73800 A18 1.58013 0.00183 0.00000 0.03744 0.03642 1.61655 A19 2.04628 0.00052 0.00000 -0.01745 -0.01754 2.02873 A20 2.05652 -0.00285 0.00000 -0.01277 -0.01302 2.04350 A21 1.79982 -0.00129 0.00000 -0.00615 -0.00874 1.79108 A22 2.09754 0.00239 0.00000 0.04096 0.04122 2.13876 A23 1.66986 0.00007 0.00000 0.03037 0.03307 1.70293 A24 1.62592 0.00123 0.00000 -0.04599 -0.04697 1.57894 A25 2.03989 0.00119 0.00000 0.02288 0.02258 2.06247 A26 2.07867 0.00469 0.00000 0.08640 0.08651 2.16517 A27 2.15424 -0.00585 0.00000 -0.11044 -0.11038 2.04386 A28 2.07169 0.00162 0.00000 0.00263 0.00180 2.07349 A29 2.06072 0.00393 0.00000 0.09526 0.09579 2.15651 A30 2.13742 -0.00550 0.00000 -0.09621 -0.09613 2.04129 A31 1.83982 -0.00071 0.00000 0.00224 -0.00443 1.83538 A32 1.77744 -0.00273 0.00000 0.01491 0.01810 1.79554 A33 1.58593 0.00130 0.00000 -0.00613 -0.00399 1.58195 A34 1.86041 0.00286 0.00000 0.01776 0.01758 1.87799 A35 2.20939 -0.00167 0.00000 -0.01751 -0.01645 2.19295 A36 2.08476 -0.00031 0.00000 -0.00572 -0.00604 2.07872 A37 1.89759 -0.00116 0.00000 0.02785 0.02159 1.91917 A38 1.83227 -0.00213 0.00000 -0.09466 -0.09121 1.74105 A39 1.50649 0.00211 0.00000 0.02391 0.02694 1.53343 A40 1.85936 0.00209 0.00000 0.00567 0.00555 1.86491 A41 2.20588 -0.00160 0.00000 -0.01172 -0.01180 2.19408 A42 2.07634 -0.00013 0.00000 0.02563 0.02549 2.10183 A43 1.90942 -0.00311 0.00000 -0.01109 -0.01201 1.89741 A44 2.35825 -0.00177 0.00000 -0.00795 -0.00749 2.35075 A45 2.01546 0.00488 0.00000 0.01890 0.01928 2.03474 A46 1.90894 -0.00271 0.00000 -0.01330 -0.01441 1.89453 A47 2.35643 -0.00047 0.00000 -0.00835 -0.00780 2.34863 A48 2.01776 0.00317 0.00000 0.02164 0.02221 2.03997 A49 1.88041 0.00098 0.00000 0.00818 0.00801 1.88842 D1 0.47405 -0.00197 0.00000 -0.08944 -0.08929 0.38476 D2 2.50628 -0.00127 0.00000 -0.06583 -0.06536 2.44093 D3 -1.58539 -0.00193 0.00000 -0.07257 -0.07270 -1.65809 D4 -1.67921 0.00000 0.00000 -0.06225 -0.06293 -1.74214 D5 0.35303 0.00070 0.00000 -0.03864 -0.03900 0.31403 D6 2.54454 0.00004 0.00000 -0.04539 -0.04634 2.49820 D7 2.48002 -0.00032 0.00000 -0.08001 -0.07989 2.40013 D8 -1.77094 0.00038 0.00000 -0.05640 -0.05595 -1.82689 D9 0.42058 -0.00028 0.00000 -0.06315 -0.06329 0.35729 D10 0.88038 0.00178 0.00000 0.08761 0.08759 0.96797 D11 -1.85137 0.00090 0.00000 0.02968 0.02847 -1.82290 D12 2.76382 -0.00102 0.00000 0.00601 0.00826 2.77208 D13 3.04343 -0.00019 0.00000 0.05663 0.05786 3.10129 D14 0.31169 -0.00107 0.00000 -0.00131 -0.00127 0.31042 D15 -1.35631 -0.00299 0.00000 -0.02497 -0.02148 -1.37779 D16 -1.12057 0.00181 0.00000 0.07504 0.07501 -1.04556 D17 2.43087 0.00093 0.00000 0.01711 0.01588 2.44675 D18 0.76288 -0.00099 0.00000 -0.00656 -0.00433 0.75855 D19 2.71792 0.00142 0.00000 0.03840 0.03719 2.75511 D20 -0.84826 0.00217 0.00000 0.07462 0.07363 -0.77462 D21 0.91068 0.00191 0.00000 0.01245 0.00970 0.92038 D22 -1.49787 0.00058 0.00000 0.04835 0.04834 -1.44953 D23 1.21914 0.00133 0.00000 0.08457 0.08478 1.30393 D24 2.97808 0.00106 0.00000 0.02240 0.02085 2.99892 D25 0.54045 0.00063 0.00000 0.03651 0.03663 0.57708 D26 -3.02572 0.00138 0.00000 0.07273 0.07307 -2.95265 D27 -1.26678 0.00111 0.00000 0.01056 0.00913 -1.25765 D28 -0.56979 0.00009 0.00000 0.03640 0.03610 -0.53368 D29 2.74225 0.00035 0.00000 0.03548 0.03601 2.77826 D30 3.00281 -0.00088 0.00000 -0.02483 -0.02592 2.97689 D31 0.03165 -0.00062 0.00000 -0.02575 -0.02601 0.00564 D32 1.17516 0.00037 0.00000 0.01315 0.00985 1.18501 D33 -1.79600 0.00064 0.00000 0.01224 0.00976 -1.78624 D34 0.91646 0.00251 0.00000 0.18228 0.18077 1.09724 D35 -1.02311 0.00067 0.00000 0.15659 0.15617 -0.86693 D36 -3.12392 0.00104 0.00000 0.16194 0.16087 -2.96305 D37 2.97503 0.00127 0.00000 0.15399 0.15419 3.12922 D38 1.03546 -0.00057 0.00000 0.12830 0.12959 1.16505 D39 -1.06536 -0.00020 0.00000 0.13365 0.13429 -0.93107 D40 -1.19488 0.00101 0.00000 0.15663 0.15597 -1.03891 D41 -3.13445 -0.00083 0.00000 0.13094 0.13137 -3.00309 D42 1.04792 -0.00046 0.00000 0.13629 0.13606 1.18398 D43 0.63312 -0.00067 0.00000 -0.03410 -0.03367 0.59945 D44 -2.65756 -0.00102 0.00000 -0.05238 -0.05331 -2.71087 D45 -2.94597 -0.00042 0.00000 -0.01197 -0.01064 -2.95660 D46 0.04654 -0.00077 0.00000 -0.03025 -0.03028 0.01626 D47 -1.22797 0.00073 0.00000 0.00183 0.00437 -1.22360 D48 1.76453 0.00038 0.00000 -0.01645 -0.01528 1.74926 D49 -1.19477 0.00021 0.00000 0.16949 0.17013 -1.02464 D50 0.78945 0.00106 0.00000 0.14211 0.14152 0.93097 D51 2.86676 0.00134 0.00000 0.16809 0.16762 3.03438 D52 2.99918 -0.00004 0.00000 0.17957 0.18016 -3.10384 D53 -1.29978 0.00080 0.00000 0.15219 0.15155 -1.14823 D54 0.77753 0.00108 0.00000 0.17817 0.17765 0.95517 D55 0.89151 -0.00266 0.00000 0.14118 0.14214 1.03365 D56 2.87574 -0.00181 0.00000 0.11380 0.11352 2.98926 D57 -1.33014 -0.00153 0.00000 0.13978 0.13963 -1.19052 D58 0.08576 -0.00051 0.00000 -0.02986 -0.02943 0.05634 D59 3.04903 0.00023 0.00000 -0.00872 -0.01026 3.03877 D60 -2.89968 -0.00116 0.00000 -0.02975 -0.02864 -2.92831 D61 0.06359 -0.00043 0.00000 -0.00861 -0.00947 0.05412 D62 0.18968 -0.00036 0.00000 -0.18036 -0.18101 0.00866 D63 -1.77669 0.00160 0.00000 -0.08691 -0.08842 -1.86511 D64 1.92673 0.00076 0.00000 -0.13172 -0.13351 1.79323 D65 2.06961 -0.00259 0.00000 -0.15606 -0.15577 1.91384 D66 0.10324 -0.00062 0.00000 -0.06260 -0.06318 0.04006 D67 -2.47652 -0.00147 0.00000 -0.10741 -0.10826 -2.58478 D68 -1.60727 -0.00074 0.00000 -0.16613 -0.16493 -1.77220 D69 2.70955 0.00122 0.00000 -0.07268 -0.07233 2.63721 D70 0.12979 0.00038 0.00000 -0.11749 -0.11742 0.01237 D71 1.84604 0.00008 0.00000 0.07757 0.07281 1.91885 D72 -1.30790 -0.00017 0.00000 0.07703 0.07329 -1.23461 D73 -0.07788 0.00098 0.00000 0.06332 0.06414 -0.01374 D74 3.05137 0.00073 0.00000 0.06278 0.06462 3.11599 D75 -2.72981 -0.00011 0.00000 0.07758 0.07708 -2.65273 D76 0.39944 -0.00036 0.00000 0.07704 0.07756 0.47700 D77 -2.10939 0.00219 0.00000 0.05471 0.05802 -2.05137 D78 1.01904 0.00151 0.00000 0.04080 0.04375 1.06279 D79 -0.09845 0.00083 0.00000 0.04568 0.04472 -0.05374 D80 3.02998 0.00014 0.00000 0.03176 0.03045 3.06043 D81 2.53084 0.00096 0.00000 0.07287 0.07313 2.60397 D82 -0.62391 0.00027 0.00000 0.05896 0.05886 -0.56505 D83 0.04934 -0.00017 0.00000 -0.00564 -0.00415 0.04519 D84 -3.08196 0.00041 0.00000 0.00542 0.00736 -3.07460 D85 0.01587 -0.00050 0.00000 -0.03532 -0.03622 -0.02035 D86 -3.11604 -0.00029 0.00000 -0.03471 -0.03643 3.13072 Item Value Threshold Converged? Maximum Force 0.019226 0.000450 NO RMS Force 0.002752 0.000300 NO Maximum Displacement 0.484823 0.001800 NO RMS Displacement 0.112924 0.001200 NO Predicted change in Energy=-7.805073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018199 -0.437183 -0.362247 2 1 0 -0.040956 -0.893528 -1.389520 3 6 0 0.772914 0.863671 -0.395488 4 1 0 0.786255 1.249092 -1.455214 5 6 0 -1.397776 -0.255964 0.113275 6 1 0 -2.011627 -1.171523 0.112151 7 6 0 0.161498 1.942542 0.437238 8 1 0 0.837449 2.748199 0.762781 9 6 0 -1.215724 2.114950 0.339060 10 6 0 -2.005018 0.989318 0.138593 11 6 0 -0.889173 -0.162172 2.234086 12 6 0 -0.079440 0.973857 2.366871 13 1 0 -1.735002 3.057513 0.559852 14 1 0 -3.094537 1.133746 0.163511 15 6 0 1.319363 0.486864 2.582589 16 6 0 -0.017127 -1.363869 2.421388 17 8 0 1.303368 -0.928634 2.645150 18 8 0 2.411530 1.026686 2.684827 19 8 0 -0.209981 -2.570062 2.429532 20 1 0 1.838737 0.680960 -0.099162 21 1 0 0.516334 -1.183258 0.289944 22 1 0 -1.946077 -0.225590 2.502890 23 1 0 -0.397035 1.940952 2.766706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.124303 0.000000 3 C 1.522888 2.176749 0.000000 4 H 2.164543 2.297697 1.127717 0.000000 5 C 1.470440 2.122697 2.494859 3.081452 0.000000 6 H 2.176709 2.493160 3.486171 4.017979 1.102298 7 C 2.516855 3.379545 1.493728 2.110111 2.714722 8 H 3.484893 4.320436 2.212961 2.677582 3.800406 9 C 2.905044 3.663197 2.461695 2.824367 2.388589 10 C 2.496637 3.120541 2.831596 3.224734 1.385680 11 C 2.752303 3.792740 3.275599 4.290648 2.182960 12 C 3.072926 4.195126 2.892970 3.928552 2.886030 13 H 4.001322 4.720230 3.466304 3.699678 3.360399 14 H 3.494009 3.980717 3.916964 4.206438 2.193813 15 C 3.363777 4.419683 3.051153 4.143555 3.745952 16 C 2.933832 3.839897 3.677076 4.743525 2.908786 17 O 3.321521 4.252882 3.569205 4.671497 3.762853 18 O 4.163071 5.128569 3.492847 4.453193 4.771676 19 O 3.518520 4.174267 4.553828 5.538021 3.482953 20 H 2.183500 2.770791 1.121236 1.808140 3.376089 21 H 1.125925 1.793075 2.173838 3.005788 2.134223 22 H 3.459840 4.384802 4.120679 5.030597 2.451901 23 H 3.948341 5.043341 3.539603 4.438857 3.587286 6 7 8 9 10 6 H 0.000000 7 C 3.811240 0.000000 8 H 4.889250 1.100895 0.000000 9 C 3.389079 1.391440 2.189991 0.000000 10 C 2.161012 2.385711 3.400425 1.389324 0.000000 11 C 2.604093 2.960133 3.690016 2.980443 2.638584 12 C 3.663299 2.172530 2.561655 2.589450 2.945049 13 H 4.261654 2.203386 2.598915 1.098555 2.127862 14 H 2.547469 3.366132 4.292563 2.126857 1.099333 15 C 4.466408 2.839397 2.942376 3.756428 4.156571 16 C 3.057385 3.860195 4.515570 4.227873 3.834104 17 O 4.179027 3.797682 4.156861 4.574634 4.572394 18 O 5.569121 3.309545 3.022515 4.454651 5.098098 19 O 3.251476 4.946800 5.670896 5.227900 4.597798 20 H 4.278043 2.166204 2.453365 3.402660 3.863426 21 H 2.534233 3.149322 3.972788 3.725670 3.331698 22 H 2.571909 3.661910 4.429380 3.270123 2.658830 23 H 4.397848 2.395492 2.488235 2.567877 3.224623 11 12 13 14 15 11 C 0.000000 12 C 1.401378 0.000000 13 H 3.726238 3.216804 0.000000 14 H 3.290944 3.737803 2.388786 0.000000 15 C 2.328161 1.496778 4.475360 5.074733 0.000000 16 C 1.496537 2.339192 5.095589 4.561419 2.288538 17 O 2.358744 2.368347 5.428584 5.454678 1.416971 18 O 3.537117 2.511737 5.082667 6.056837 1.222575 19 O 2.509470 3.546876 6.122989 5.212842 3.421567 20 H 3.687331 3.137915 4.342109 4.960968 2.738468 21 H 2.607251 3.053149 4.808899 4.292189 2.947946 22 H 1.092393 2.222950 3.820826 2.939294 3.343208 23 H 2.224638 1.093621 2.811951 3.834674 2.257054 16 17 18 19 20 16 C 0.000000 17 O 1.408263 0.000000 18 O 3.417972 2.247861 0.000000 19 O 1.221540 2.242989 4.458037 0.000000 20 H 3.738813 3.226246 2.863252 4.600074 0.000000 21 H 2.204598 2.496247 3.769760 2.651150 2.318504 22 H 2.241243 3.327672 4.537624 2.918212 4.681594 23 H 3.344461 3.337765 2.954764 4.527463 3.847006 21 22 23 21 H 0.000000 22 H 3.446408 0.000000 23 H 4.090145 2.676384 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.834386 -0.727624 1.435464 2 1 0 1.296885 -1.218836 2.334833 3 6 0 1.189835 0.753114 1.419306 4 1 0 2.119009 0.906353 2.039709 5 6 0 1.273406 -1.434775 0.223278 6 1 0 1.067472 -2.517658 0.219111 7 6 0 1.507323 1.264435 0.052201 8 1 0 1.401364 2.349845 -0.098226 9 6 0 2.332385 0.475557 -0.743443 10 6 0 2.231900 -0.905122 -0.625760 11 6 0 -0.369269 -0.747714 -1.039609 12 6 0 -0.226677 0.645045 -1.100832 13 1 0 2.948837 0.864276 -1.565459 14 1 0 2.818918 -1.509514 -1.331914 15 6 0 -1.315065 1.230192 -0.256225 16 6 0 -1.576682 -1.042791 -0.206118 17 8 0 -2.126810 0.176899 0.233110 18 8 0 -1.614788 2.361460 0.097454 19 8 0 -2.151207 -2.063990 0.139184 20 1 0 0.373718 1.356491 1.895813 21 1 0 -0.278111 -0.843661 1.564281 22 1 0 -0.078657 -1.452434 -1.822065 23 1 0 0.183750 1.208279 -1.943640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2264480 0.8685284 0.6671866 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 469.9123259263 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998580 -0.048226 0.007898 -0.021189 Ang= -6.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.452845280228E-01 A.U. after 16 cycles NFock= 15 Conv=0.29D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015850658 0.000849934 -0.004459958 2 1 -0.000175929 0.001278628 -0.001399241 3 6 0.000868910 0.000341665 -0.000361466 4 1 0.001531357 -0.000105546 0.000371883 5 6 -0.015506079 -0.006965039 0.002500373 6 1 -0.001631243 -0.000639756 0.002049437 7 6 -0.000087291 -0.000814574 -0.003854191 8 1 -0.001325694 0.000528274 0.000045699 9 6 0.004381894 0.011053221 0.000956053 10 6 -0.008922418 -0.003064600 -0.003378302 11 6 -0.003504912 -0.006167349 0.005974019 12 6 0.011079880 -0.000316685 0.006868914 13 1 0.005149841 0.004135971 0.001128072 14 1 -0.001979045 -0.006327727 -0.000329544 15 6 -0.000949966 -0.000754244 -0.002774624 16 6 -0.003213335 0.004658346 0.000819910 17 8 0.002149149 0.004814571 -0.000886812 18 8 -0.006580653 -0.004813601 0.000947528 19 8 0.001818767 0.004112423 0.000522089 20 1 -0.000489002 -0.000333927 0.001657433 21 1 0.001684600 -0.001310659 -0.004480890 22 1 -0.001178812 -0.000078134 -0.002049810 23 1 0.001029321 -0.000081193 0.000133426 ------------------------------------------------------------------- Cartesian Forces: Max 0.015850658 RMS 0.004471278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018277152 RMS 0.002862450 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 --- -0.07624 -0.00235 0.00333 0.01047 0.01347 Eigenvalues --- 0.01520 0.01596 0.01795 0.02227 0.02527 Eigenvalues --- 0.02749 0.02993 0.03315 0.03594 0.03652 Eigenvalues --- 0.03789 0.03830 0.03872 0.04260 0.04582 Eigenvalues --- 0.04805 0.05326 0.05568 0.06307 0.06408 Eigenvalues --- 0.06754 0.07196 0.07971 0.08992 0.09137 Eigenvalues --- 0.10107 0.10620 0.11099 0.11549 0.13102 Eigenvalues --- 0.13701 0.14553 0.16915 0.18664 0.23505 Eigenvalues --- 0.25865 0.31322 0.36728 0.37013 0.38689 Eigenvalues --- 0.39469 0.40136 0.40298 0.40597 0.41733 Eigenvalues --- 0.42352 0.42472 0.44325 0.45296 0.46270 Eigenvalues --- 0.50968 0.54393 0.78306 0.94263 0.95241 Eigenvalues --- 0.97049 1.44537 1.48153 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 0.55232 0.53186 0.16777 -0.16477 0.15094 D67 D76 D29 D82 D75 1 -0.14704 -0.13639 0.12878 0.12860 -0.12810 RFO step: Lambda0=2.923242980D-04 Lambda=-8.58430655D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.09368819 RMS(Int)= 0.00452804 Iteration 2 RMS(Cart)= 0.00525662 RMS(Int)= 0.00073642 Iteration 3 RMS(Cart)= 0.00001367 RMS(Int)= 0.00073627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12463 0.00076 0.00000 0.00148 0.00148 2.12610 R2 2.87784 -0.00017 0.00000 -0.01278 -0.01303 2.86481 R3 2.77873 0.01828 0.00000 0.04983 0.04922 2.82795 R4 2.12769 -0.00093 0.00000 -0.00370 -0.00370 2.12399 R5 2.13108 -0.00037 0.00000 -0.00207 -0.00207 2.12900 R6 2.82274 0.00156 0.00000 -0.00417 -0.00363 2.81910 R7 2.11883 0.00003 0.00000 0.00180 0.00180 2.12063 R8 2.08304 0.00144 0.00000 0.00071 0.00071 2.08375 R9 2.61856 0.00372 0.00000 0.01964 0.02001 2.63857 R10 4.12520 0.00517 0.00000 -0.04757 -0.04800 4.07720 R11 2.08039 -0.00041 0.00000 0.00107 0.00107 2.08146 R12 2.62944 0.00092 0.00000 0.01971 0.02005 2.64949 R13 4.10549 0.00475 0.00000 -0.00787 -0.00778 4.09771 R14 2.62544 0.01683 0.00000 0.02177 0.02250 2.64794 R15 2.07597 0.00134 0.00000 0.00241 0.00241 2.07838 R16 2.07744 0.00112 0.00000 0.00031 0.00031 2.07775 R17 2.64822 0.00614 0.00000 0.01974 0.01927 2.66749 R18 2.82805 -0.00597 0.00000 -0.01170 -0.01176 2.81628 R19 2.06432 0.00064 0.00000 -0.00030 -0.00030 2.06402 R20 2.82850 -0.00581 0.00000 -0.02134 -0.02122 2.80728 R21 2.06664 -0.00032 0.00000 -0.00043 -0.00043 2.06622 R22 2.67769 -0.00708 0.00000 -0.01509 -0.01511 2.66258 R23 2.31033 -0.00792 0.00000 -0.00454 -0.00454 2.30579 R24 2.66123 -0.00080 0.00000 0.00638 0.00626 2.66749 R25 2.30838 -0.00434 0.00000 -0.00260 -0.00260 2.30578 A1 1.91483 0.00064 0.00000 -0.00807 -0.00671 1.90812 A2 1.90341 0.00059 0.00000 -0.02852 -0.02739 1.87601 A3 1.84410 -0.00091 0.00000 0.01231 0.01182 1.85591 A4 1.97052 -0.00074 0.00000 0.00929 0.00501 1.97553 A5 1.90926 -0.00139 0.00000 0.00218 0.00304 1.91230 A6 1.91745 0.00181 0.00000 0.01289 0.01422 1.93168 A7 1.89505 0.00045 0.00000 0.00815 0.00848 1.90353 A8 1.97377 0.00261 0.00000 0.01390 0.01087 1.98465 A9 1.92713 -0.00177 0.00000 -0.00750 -0.00629 1.92084 A10 1.85653 -0.00143 0.00000 0.01127 0.01200 1.86853 A11 1.86795 0.00043 0.00000 -0.01521 -0.01559 1.85236 A12 1.93848 -0.00035 0.00000 -0.01104 -0.01014 1.92834 A13 2.00400 0.00212 0.00000 0.04293 0.04422 2.04822 A14 2.12682 -0.00178 0.00000 -0.01901 -0.02026 2.10656 A15 1.67185 0.00101 0.00000 0.04565 0.04454 1.71640 A16 2.09718 -0.00039 0.00000 -0.02758 -0.02754 2.06964 A17 1.73800 0.00039 0.00000 -0.03605 -0.03666 1.70134 A18 1.61655 -0.00131 0.00000 -0.00109 -0.00050 1.61605 A19 2.02873 -0.00083 0.00000 -0.02053 -0.02023 2.00850 A20 2.04350 0.00241 0.00000 0.02851 0.02746 2.07096 A21 1.79108 0.00181 0.00000 0.02325 0.02327 1.81435 A22 2.13876 -0.00187 0.00000 -0.01580 -0.01519 2.12357 A23 1.70293 -0.00032 0.00000 0.01337 0.01363 1.71657 A24 1.57894 -0.00075 0.00000 -0.01602 -0.01640 1.56254 A25 2.06247 -0.00084 0.00000 -0.01000 -0.01103 2.05144 A26 2.16517 -0.00634 0.00000 -0.10796 -0.10727 2.05791 A27 2.04386 0.00711 0.00000 0.11789 0.11829 2.16215 A28 2.07349 -0.00217 0.00000 -0.00575 -0.00681 2.06668 A29 2.15651 -0.00571 0.00000 -0.11618 -0.11587 2.04064 A30 2.04129 0.00780 0.00000 0.12349 0.12423 2.16552 A31 1.83538 0.00098 0.00000 0.03101 0.02908 1.86446 A32 1.79554 0.00121 0.00000 -0.02279 -0.02168 1.77386 A33 1.58195 -0.00137 0.00000 -0.00528 -0.00467 1.57727 A34 1.87799 -0.00345 0.00000 -0.01850 -0.01813 1.85986 A35 2.19295 0.00217 0.00000 0.00523 0.00538 2.19833 A36 2.07872 0.00108 0.00000 0.01175 0.01137 2.09009 A37 1.91917 -0.00023 0.00000 -0.03123 -0.03273 1.88644 A38 1.74105 0.00040 0.00000 -0.04720 -0.04674 1.69432 A39 1.53343 -0.00021 0.00000 0.05534 0.05619 1.58963 A40 1.86491 -0.00027 0.00000 0.01181 0.01077 1.87568 A41 2.19408 0.00059 0.00000 -0.01246 -0.01207 2.18201 A42 2.10183 -0.00028 0.00000 0.00882 0.00939 2.11122 A43 1.89741 0.00202 0.00000 0.00227 0.00219 1.89959 A44 2.35075 0.00082 0.00000 0.00387 0.00381 2.35456 A45 2.03474 -0.00282 0.00000 -0.00566 -0.00572 2.02902 A46 1.89453 0.00232 0.00000 0.00983 0.00950 1.90404 A47 2.34863 0.00026 0.00000 0.00251 0.00260 2.35122 A48 2.03997 -0.00257 0.00000 -0.01216 -0.01207 2.02790 A49 1.88842 -0.00062 0.00000 -0.00250 -0.00287 1.88555 D1 0.38476 -0.00045 0.00000 -0.21767 -0.21771 0.16705 D2 2.44093 -0.00036 0.00000 -0.18987 -0.19009 2.25083 D3 -1.65809 -0.00024 0.00000 -0.19985 -0.20028 -1.85837 D4 -1.74214 -0.00116 0.00000 -0.18162 -0.18138 -1.92352 D5 0.31403 -0.00107 0.00000 -0.15381 -0.15377 0.16026 D6 2.49820 -0.00095 0.00000 -0.16379 -0.16396 2.33424 D7 2.40013 -0.00197 0.00000 -0.20618 -0.20557 2.19456 D8 -1.82689 -0.00188 0.00000 -0.17837 -0.17796 -2.00485 D9 0.35729 -0.00176 0.00000 -0.18835 -0.18815 0.16914 D10 0.96797 0.00087 0.00000 0.14860 0.14866 1.11663 D11 -1.82290 0.00104 0.00000 0.16461 0.16454 -1.65836 D12 2.77208 0.00226 0.00000 0.14013 0.14125 2.91333 D13 3.10129 0.00161 0.00000 0.12409 0.12420 -3.05770 D14 0.31042 0.00178 0.00000 0.14011 0.14008 0.45049 D15 -1.37779 0.00301 0.00000 0.11563 0.11679 -1.26100 D16 -1.04556 0.00063 0.00000 0.14277 0.14234 -0.90322 D17 2.44675 0.00079 0.00000 0.15879 0.15822 2.60498 D18 0.75855 0.00202 0.00000 0.13431 0.13494 0.89349 D19 2.75511 -0.00030 0.00000 0.10570 0.10593 2.86104 D20 -0.77462 -0.00147 0.00000 0.08192 0.08222 -0.69240 D21 0.92038 -0.00066 0.00000 0.08423 0.08447 1.00484 D22 -1.44953 0.00082 0.00000 0.13103 0.13096 -1.31857 D23 1.30393 -0.00035 0.00000 0.10725 0.10725 1.41118 D24 2.99892 0.00046 0.00000 0.10956 0.10950 3.10842 D25 0.57708 0.00034 0.00000 0.11370 0.11401 0.69109 D26 -2.95265 -0.00084 0.00000 0.08993 0.09030 -2.86235 D27 -1.25765 -0.00002 0.00000 0.09223 0.09255 -1.16510 D28 -0.53368 0.00016 0.00000 -0.04272 -0.04180 -0.57548 D29 2.77826 -0.00005 0.00000 -0.06616 -0.06445 2.71380 D30 2.97689 -0.00013 0.00000 -0.03967 -0.03978 2.93711 D31 0.00564 -0.00034 0.00000 -0.06311 -0.06244 -0.05679 D32 1.18501 0.00028 0.00000 0.00807 0.00737 1.19238 D33 -1.78624 0.00007 0.00000 -0.01537 -0.01529 -1.80152 D34 1.09724 -0.00389 0.00000 0.04785 0.04721 1.14444 D35 -0.86693 -0.00092 0.00000 0.06583 0.06554 -0.80140 D36 -2.96305 -0.00185 0.00000 0.05840 0.05798 -2.90508 D37 3.12922 -0.00138 0.00000 0.09600 0.09541 -3.05856 D38 1.16505 0.00159 0.00000 0.11398 0.11374 1.27879 D39 -0.93107 0.00066 0.00000 0.10654 0.10618 -0.82489 D40 -1.03891 -0.00201 0.00000 0.06184 0.06204 -0.97687 D41 -3.00309 0.00095 0.00000 0.07982 0.08038 -2.92271 D42 1.18398 0.00003 0.00000 0.07239 0.07281 1.25680 D43 0.59945 0.00117 0.00000 0.01459 0.01475 0.61420 D44 -2.71087 0.00136 0.00000 0.02589 0.02626 -2.68461 D45 -2.95660 0.00025 0.00000 -0.01101 -0.01086 -2.96746 D46 0.01626 0.00044 0.00000 0.00029 0.00065 0.01691 D47 -1.22360 -0.00082 0.00000 -0.00723 -0.00671 -1.23032 D48 1.74926 -0.00063 0.00000 0.00407 0.00480 1.75406 D49 -1.02464 -0.00071 0.00000 0.06161 0.06190 -0.96273 D50 0.93097 -0.00091 0.00000 0.04262 0.04402 0.97499 D51 3.03438 -0.00121 0.00000 0.05867 0.05929 3.09367 D52 -3.10384 -0.00023 0.00000 0.07255 0.07203 -3.03181 D53 -1.14823 -0.00042 0.00000 0.05355 0.05415 -1.09408 D54 0.95517 -0.00073 0.00000 0.06961 0.06942 1.02459 D55 1.03365 0.00182 0.00000 0.08991 0.08893 1.12259 D56 2.98926 0.00162 0.00000 0.07091 0.07105 3.06031 D57 -1.19052 0.00132 0.00000 0.08696 0.08632 -1.10419 D58 0.05634 0.00005 0.00000 -0.02940 -0.02891 0.02743 D59 3.03877 -0.00100 0.00000 -0.02998 -0.02882 3.00995 D60 -2.92831 0.00113 0.00000 -0.01880 -0.01841 -2.94672 D61 0.05412 0.00007 0.00000 -0.01938 -0.01832 0.03580 D62 0.00866 0.00033 0.00000 -0.08708 -0.08713 -0.07847 D63 -1.86511 0.00010 0.00000 -0.02507 -0.02513 -1.89024 D64 1.79323 0.00017 0.00000 -0.04495 -0.04511 1.74812 D65 1.91384 0.00074 0.00000 -0.10666 -0.10659 1.80725 D66 0.04006 0.00051 0.00000 -0.04464 -0.04458 -0.00452 D67 -2.58478 0.00058 0.00000 -0.06453 -0.06457 -2.64935 D68 -1.77220 0.00041 0.00000 -0.10698 -0.10680 -1.87899 D69 2.63721 0.00018 0.00000 -0.04496 -0.04479 2.59243 D70 0.01237 0.00025 0.00000 -0.06484 -0.06477 -0.05240 D71 1.91885 -0.00024 0.00000 0.04106 0.03985 1.95870 D72 -1.23461 0.00015 0.00000 0.06061 0.05968 -1.17493 D73 -0.01374 -0.00058 0.00000 0.02307 0.02310 0.00937 D74 3.11599 -0.00020 0.00000 0.04262 0.04293 -3.12426 D75 -2.65273 -0.00081 0.00000 0.02489 0.02468 -2.62805 D76 0.47700 -0.00042 0.00000 0.04444 0.04451 0.52151 D77 -2.05137 -0.00020 0.00000 0.10173 0.10305 -1.94832 D78 1.06279 0.00065 0.00000 0.12492 0.12590 1.18869 D79 -0.05374 -0.00038 0.00000 0.05200 0.05200 -0.00174 D80 3.06043 0.00047 0.00000 0.07519 0.07485 3.13528 D81 2.60397 -0.00013 0.00000 0.06296 0.06332 2.66730 D82 -0.56505 0.00072 0.00000 0.08615 0.08618 -0.47887 D83 0.04519 0.00000 0.00000 -0.03802 -0.03755 0.00764 D84 -3.07460 -0.00073 0.00000 -0.05660 -0.05575 -3.13034 D85 -0.02035 0.00042 0.00000 0.01048 0.00986 -0.01049 D86 3.13072 0.00010 0.00000 -0.00522 -0.00592 3.12479 Item Value Threshold Converged? Maximum Force 0.018277 0.000450 NO RMS Force 0.002862 0.000300 NO Maximum Displacement 0.364453 0.001800 NO RMS Displacement 0.093858 0.001200 NO Predicted change in Energy=-7.749582D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064825 -0.462229 -0.422965 2 1 0 -0.187076 -0.778772 -1.495659 3 6 0 0.789774 0.788498 -0.363199 4 1 0 0.938398 1.182898 -1.408011 5 6 0 -1.434613 -0.267793 0.147429 6 1 0 -2.086600 -1.154621 0.213304 7 6 0 0.184239 1.891071 0.438763 8 1 0 0.880876 2.692489 0.731413 9 6 0 -1.196034 2.115793 0.338363 10 6 0 -2.023952 0.997791 0.170824 11 6 0 -0.893018 -0.161829 2.233217 12 6 0 -0.120051 1.008069 2.395735 13 1 0 -1.569053 3.129355 0.546151 14 1 0 -3.122458 1.034929 0.199211 15 6 0 1.285332 0.585529 2.626408 16 6 0 0.046011 -1.312267 2.358726 17 8 0 1.346842 -0.821918 2.603553 18 8 0 2.339972 1.168863 2.816863 19 8 0 -0.068298 -2.525140 2.290367 20 1 0 1.812777 0.537473 0.023789 21 1 0 0.465577 -1.305751 0.097084 22 1 0 -1.940273 -0.283328 2.518637 23 1 0 -0.493768 1.957458 2.788809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125085 0.000000 3 C 1.515991 2.166342 0.000000 4 H 2.164074 2.263300 1.126620 0.000000 5 C 1.496488 2.125368 2.514834 3.186704 0.000000 6 H 2.229758 2.582636 3.518749 4.152502 1.102674 7 C 2.518458 3.317820 1.491805 2.116799 2.714084 8 H 3.489869 4.260285 2.198104 2.619028 3.803393 9 C 2.916411 3.572134 2.489445 2.911343 2.403094 10 C 2.514443 3.050812 2.871592 3.361919 1.396270 11 C 2.798473 3.844930 3.236709 4.291960 2.157560 12 C 3.179607 4.282551 2.913368 3.952134 2.900134 13 H 4.012651 4.620856 3.445374 3.727567 3.423109 14 H 3.460882 3.844290 3.960125 4.369852 2.132741 15 C 3.495626 4.584839 3.037191 4.093135 3.777777 16 C 2.910783 3.898106 3.517850 4.605487 2.858847 17 O 3.358867 4.377020 3.421312 4.503194 3.751811 18 O 4.352010 5.364429 3.558171 4.451310 4.841214 19 O 3.408488 4.171080 4.331039 5.333010 3.399208 20 H 2.173564 2.835602 1.122189 1.797544 3.348027 21 H 1.123969 1.800137 2.168604 2.946566 2.165782 22 H 3.493184 4.408371 4.111806 5.084794 2.424574 23 H 4.044054 5.092905 3.598486 4.501593 3.579640 6 7 8 9 10 6 H 0.000000 7 C 3.805757 0.000000 8 H 4.886165 1.101462 0.000000 9 C 3.391807 1.402047 2.191032 0.000000 10 C 2.153743 2.397050 3.409441 1.401230 0.000000 11 C 2.547611 2.931714 3.680930 2.978230 2.622441 12 C 3.647951 2.168415 2.570816 2.572465 2.928340 13 H 4.327944 2.149167 2.495461 1.099831 2.211644 14 H 2.422257 3.424121 4.365481 2.213309 1.099499 15 C 4.496790 2.775362 2.862494 3.705946 4.141403 16 C 3.029145 3.737209 4.402638 4.168469 3.795791 17 O 4.196725 3.660364 4.009126 4.497494 4.537815 18 O 5.636633 3.290003 2.966395 4.420744 5.106332 19 O 3.204069 4.795324 5.527651 5.159494 4.552811 20 H 4.254908 2.157907 2.452196 3.412183 3.867040 21 H 2.559288 3.227316 4.069493 3.811317 3.392565 22 H 2.468830 3.683400 4.473091 3.326150 2.675910 23 H 4.342278 2.446797 2.581239 2.554003 3.180609 11 12 13 14 15 11 C 0.000000 12 C 1.411578 0.000000 13 H 3.759670 3.165506 0.000000 14 H 3.246508 3.720199 2.630599 0.000000 15 C 2.336312 1.485548 4.352705 5.051916 0.000000 16 C 1.490313 2.326564 5.061805 4.495779 2.282367 17 O 2.364283 2.354531 5.324276 5.404015 1.408977 18 O 3.544518 2.500983 4.927489 6.058727 1.220170 19 O 2.503731 3.535159 6.104743 5.135652 3.409033 20 H 3.562572 3.095709 4.292725 4.963343 2.655962 21 H 2.778021 3.313687 4.900159 4.285231 3.262886 22 H 1.092231 2.235177 3.959156 2.918065 3.342313 23 H 2.226985 1.093395 2.749381 3.803562 2.252501 16 17 18 19 20 16 C 0.000000 17 O 1.411575 0.000000 18 O 3.410007 2.234954 0.000000 19 O 1.220165 2.236442 4.441016 0.000000 20 H 3.463370 2.953002 2.911674 4.249167 0.000000 21 H 2.300240 2.700576 4.127259 2.565624 2.284250 22 H 2.242679 3.332028 4.529712 2.929525 4.580760 23 H 3.341771 3.338727 2.941556 4.530249 3.870638 21 22 23 21 H 0.000000 22 H 3.563338 0.000000 23 H 4.337541 2.680764 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951616 -0.843676 1.395078 2 1 0 1.613630 -1.310990 2.175572 3 6 0 1.038486 0.666037 1.502068 4 1 0 1.870535 0.937394 2.211528 5 6 0 1.389241 -1.366173 0.062803 6 1 0 1.277356 -2.448022 -0.118788 7 6 0 1.330548 1.343524 0.205459 8 1 0 1.128708 2.426202 0.188546 9 6 0 2.254337 0.753175 -0.668520 10 6 0 2.290664 -0.646485 -0.724000 11 6 0 -0.303559 -0.709248 -1.102504 12 6 0 -0.282089 0.702144 -1.094563 13 1 0 2.791263 1.408728 -1.369654 14 1 0 2.883610 -1.218969 -1.451720 15 6 0 -1.403546 1.160362 -0.234783 16 6 0 -1.443459 -1.121657 -0.235566 17 8 0 -2.086470 0.032383 0.261699 18 8 0 -1.831432 2.247938 0.115798 19 8 0 -1.907511 -2.192423 0.120689 20 1 0 0.096651 1.074562 1.955236 21 1 0 -0.095974 -1.177880 1.627825 22 1 0 0.007991 -1.350720 -1.929800 23 1 0 0.096109 1.328498 -1.907063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2116236 0.8849212 0.6793821 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 470.5528581694 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998547 -0.032867 0.000432 -0.042711 Ang= -6.18 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) = -0.476284105471E-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 -0.007841883 -0.001244514 0.000476195 2 1 -0.000086890 -0.000123398 -0.000331904 3 6 0.001631619 0.002653578 0.001944927 4 1 0.000055832 0.000697212 0.000004882 5 6 0.007434473 -0.000474276 0.003362821 6 1 0.002778318 -0.001750793 -0.001640191 7 6 -0.005355480 -0.003643915 -0.001431112 8 1 -0.001594125 0.001035749 0.001231507 9 6 0.001550793 -0.004939302 -0.001835985 10 6 0.003821435 0.005012660 -0.001871586 11 6 0.001604522 -0.002272080 -0.000060485 12 6 0.001668023 0.002992834 -0.001111449 13 1 -0.005473464 -0.002856786 -0.000860168 14 1 0.000430293 0.007374601 0.001129474 15 6 -0.001273479 -0.001491889 -0.000449624 16 6 0.000003630 0.001879853 0.001119922 17 8 -0.000572397 -0.001528969 -0.001104191 18 8 0.000889189 0.000295641 0.000267801 19 8 0.000400212 -0.000794785 0.000969660 20 1 0.000275650 -0.000249018 0.002083836 21 1 -0.001029249 -0.001125517 -0.001603633 22 1 -0.000611961 0.000494070 -0.000460984 23 1 0.001294937 0.000059045 0.000170285 ------------------------------------------------------------------- Cartesian Forces: Max 0.007841883 RMS 0.002475813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010919354 RMS 0.001765945 Search for a saddle point. Step number 27 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07651 -0.00268 0.00353 0.01064 0.01340 Eigenvalues --- 0.01534 0.01598 0.01835 0.02227 0.02560 Eigenvalues --- 0.02761 0.03002 0.03356 0.03613 0.03731 Eigenvalues --- 0.03836 0.03839 0.04006 0.04261 0.04601 Eigenvalues --- 0.05029 0.05354 0.05557 0.06308 0.06745 Eigenvalues --- 0.06860 0.07355 0.07974 0.08972 0.09161 Eigenvalues --- 0.10134 0.10613 0.11102 0.11528 0.13227 Eigenvalues --- 0.13761 0.14559 0.17149 0.18673 0.23556 Eigenvalues --- 0.25846 0.31612 0.36793 0.37171 0.38764 Eigenvalues --- 0.39469 0.40142 0.40311 0.40598 0.41808 Eigenvalues --- 0.42351 0.42470 0.44358 0.45333 0.46428 Eigenvalues --- 0.50957 0.54607 0.78463 0.94201 0.95239 Eigenvalues --- 0.97038 1.44560 1.48125 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 0.55179 0.53264 0.16780 -0.16421 0.15173 D67 D76 D29 D75 D82 1 -0.14356 -0.13779 0.12948 -0.12931 0.12657 RFO step: Lambda0=4.315974615D-05 Lambda=-7.86396210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.07482113 RMS(Int)= 0.00393643 Iteration 2 RMS(Cart)= 0.00447467 RMS(Int)= 0.00085113 Iteration 3 RMS(Cart)= 0.00000917 RMS(Int)= 0.00085105 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12610 0.00036 0.00000 0.00448 0.00448 2.13059 R2 2.86481 0.00229 0.00000 0.01689 0.01705 2.88185 R3 2.82795 -0.00673 0.00000 -0.00358 -0.00342 2.82453 R4 2.12399 -0.00038 0.00000 -0.00147 -0.00147 2.12252 R5 2.12900 0.00025 0.00000 -0.00004 -0.00004 2.12897 R6 2.81910 -0.00225 0.00000 -0.00504 -0.00508 2.81402 R7 2.12063 0.00103 0.00000 0.00356 0.00356 2.12419 R8 2.08375 -0.00033 0.00000 0.00120 0.00120 2.08495 R9 2.63857 0.00460 0.00000 0.01320 0.01286 2.65143 R10 4.07720 0.00048 0.00000 0.03495 0.03544 4.11263 R11 2.08146 0.00007 0.00000 0.00238 0.00238 2.08385 R12 2.64949 -0.00261 0.00000 -0.01040 -0.01028 2.63920 R13 4.09771 -0.00187 0.00000 -0.03205 -0.03251 4.06520 R14 2.64794 -0.01092 0.00000 -0.00625 -0.00648 2.64146 R15 2.07838 -0.00094 0.00000 -0.00368 -0.00368 2.07470 R16 2.07775 -0.00015 0.00000 -0.00412 -0.00412 2.07364 R17 2.66749 0.00000 0.00000 -0.00477 -0.00441 2.66308 R18 2.81628 -0.00043 0.00000 -0.00359 -0.00346 2.81282 R19 2.06402 0.00041 0.00000 0.00268 0.00268 2.06670 R20 2.80728 0.00039 0.00000 -0.00200 -0.00197 2.80531 R21 2.06622 -0.00033 0.00000 -0.00091 -0.00091 2.06531 R22 2.66258 0.00079 0.00000 -0.00892 -0.00916 2.65342 R23 2.30579 0.00095 0.00000 -0.00065 -0.00065 2.30514 R24 2.66749 -0.00119 0.00000 -0.01201 -0.01220 2.65529 R25 2.30578 0.00070 0.00000 -0.00031 -0.00031 2.30547 A1 1.90812 0.00037 0.00000 -0.00408 -0.00276 1.90536 A2 1.87601 0.00084 0.00000 -0.01031 -0.00883 1.86718 A3 1.85591 -0.00075 0.00000 -0.00974 -0.01043 1.84549 A4 1.97553 -0.00143 0.00000 0.00834 0.00370 1.97923 A5 1.91230 0.00141 0.00000 0.01188 0.01325 1.92555 A6 1.93168 -0.00042 0.00000 0.00216 0.00334 1.93502 A7 1.90353 0.00008 0.00000 0.00607 0.00768 1.91120 A8 1.98465 0.00002 0.00000 0.00045 -0.00436 1.98029 A9 1.92084 0.00040 0.00000 -0.00076 0.00047 1.92131 A10 1.86853 -0.00077 0.00000 -0.00408 -0.00282 1.86571 A11 1.85236 0.00049 0.00000 0.00227 0.00153 1.85389 A12 1.92834 -0.00021 0.00000 -0.00370 -0.00202 1.92632 A13 2.04822 -0.00200 0.00000 -0.03284 -0.03167 2.01655 A14 2.10656 -0.00064 0.00000 -0.02630 -0.02772 2.07884 A15 1.71640 0.00067 0.00000 0.00545 0.00509 1.72149 A16 2.06964 0.00220 0.00000 0.04851 0.04826 2.11790 A17 1.70134 0.00015 0.00000 -0.00051 -0.00106 1.70028 A18 1.61605 0.00049 0.00000 0.02591 0.02639 1.64244 A19 2.00850 0.00077 0.00000 0.01820 0.01841 2.02691 A20 2.07096 -0.00060 0.00000 0.01734 0.01720 2.08816 A21 1.81435 -0.00066 0.00000 -0.04941 -0.05136 1.76300 A22 2.12357 -0.00024 0.00000 -0.03098 -0.03095 2.09262 A23 1.71657 -0.00134 0.00000 -0.02312 -0.02205 1.69452 A24 1.56254 0.00204 0.00000 0.05693 0.05811 1.62065 A25 2.05144 0.00109 0.00000 0.00659 0.00570 2.05715 A26 2.05791 0.00579 0.00000 0.11719 0.11773 2.17563 A27 2.16215 -0.00689 0.00000 -0.12215 -0.12181 2.04034 A28 2.06668 0.00095 0.00000 -0.00400 -0.00535 2.06134 A29 2.04064 0.00723 0.00000 0.13696 0.13768 2.17832 A30 2.16552 -0.00818 0.00000 -0.13108 -0.13049 2.03503 A31 1.86446 -0.00092 0.00000 0.01128 0.01085 1.87531 A32 1.77386 0.00082 0.00000 -0.00467 -0.00462 1.76924 A33 1.57727 0.00042 0.00000 -0.02377 -0.02335 1.55392 A34 1.85986 0.00065 0.00000 0.00088 0.00059 1.86045 A35 2.19833 -0.00077 0.00000 -0.00328 -0.00283 2.19550 A36 2.09009 -0.00005 0.00000 0.01309 0.01272 2.10281 A37 1.88644 -0.00026 0.00000 -0.01049 -0.01160 1.87484 A38 1.69432 0.00140 0.00000 0.02130 0.02186 1.71618 A39 1.58963 -0.00076 0.00000 -0.00765 -0.00723 1.58239 A40 1.87568 -0.00083 0.00000 -0.00843 -0.00878 1.86691 A41 2.18201 0.00033 0.00000 0.01310 0.01377 2.19577 A42 2.11122 0.00043 0.00000 -0.00553 -0.00571 2.10551 A43 1.89959 0.00014 0.00000 0.00905 0.00897 1.90857 A44 2.35456 0.00013 0.00000 0.00168 0.00165 2.35622 A45 2.02902 -0.00028 0.00000 -0.01067 -0.01069 2.01833 A46 1.90404 0.00013 0.00000 0.00481 0.00492 1.90895 A47 2.35122 0.00067 0.00000 0.00750 0.00743 2.35866 A48 2.02790 -0.00080 0.00000 -0.01226 -0.01233 2.01557 A49 1.88555 -0.00009 0.00000 -0.00608 -0.00641 1.87914 D1 0.16705 0.00018 0.00000 -0.18123 -0.18125 -0.01420 D2 2.25083 -0.00073 0.00000 -0.18187 -0.18228 2.06855 D3 -1.85837 -0.00069 0.00000 -0.18703 -0.18782 -2.04619 D4 -1.92352 -0.00022 0.00000 -0.17074 -0.17055 -2.09406 D5 0.16026 -0.00113 0.00000 -0.17139 -0.17158 -0.01132 D6 2.33424 -0.00108 0.00000 -0.17654 -0.17711 2.15713 D7 2.19456 0.00028 0.00000 -0.18855 -0.18790 2.00665 D8 -2.00485 -0.00062 0.00000 -0.18919 -0.18894 -2.19379 D9 0.16914 -0.00058 0.00000 -0.19434 -0.19447 -0.02533 D10 1.11663 -0.00023 0.00000 0.13016 0.13098 1.24762 D11 -1.65836 0.00063 0.00000 0.15182 0.15164 -1.50672 D12 2.91333 -0.00022 0.00000 0.12381 0.12412 3.03746 D13 -3.05770 -0.00008 0.00000 0.12316 0.12376 -2.93394 D14 0.45049 0.00078 0.00000 0.14481 0.14442 0.59491 D15 -1.26100 -0.00006 0.00000 0.11680 0.11690 -1.14409 D16 -0.90322 0.00041 0.00000 0.14653 0.14665 -0.75657 D17 2.60498 0.00127 0.00000 0.16818 0.16730 2.77228 D18 0.89349 0.00042 0.00000 0.14017 0.13979 1.03327 D19 2.86104 0.00029 0.00000 0.10366 0.10301 2.96405 D20 -0.69240 0.00008 0.00000 0.10712 0.10714 -0.58527 D21 1.00484 0.00192 0.00000 0.15127 0.15066 1.15551 D22 -1.31857 -0.00012 0.00000 0.10872 0.10801 -1.21056 D23 1.41118 -0.00034 0.00000 0.11219 0.11213 1.52331 D24 3.10842 0.00151 0.00000 0.15634 0.15566 -3.01910 D25 0.69109 -0.00008 0.00000 0.10724 0.10723 0.79832 D26 -2.86235 -0.00029 0.00000 0.11070 0.11135 -2.75100 D27 -1.16510 0.00155 0.00000 0.15485 0.15488 -1.01022 D28 -0.57548 -0.00125 0.00000 -0.03776 -0.03677 -0.61225 D29 2.71380 -0.00053 0.00000 -0.03957 -0.03962 2.67418 D30 2.93711 0.00049 0.00000 0.00107 0.00265 2.93975 D31 -0.05679 0.00121 0.00000 -0.00075 -0.00021 -0.05700 D32 1.19238 -0.00026 0.00000 -0.01977 -0.01998 1.17240 D33 -1.80152 0.00046 0.00000 -0.02158 -0.02283 -1.82436 D34 1.14444 0.00145 0.00000 0.00145 -0.00006 1.14438 D35 -0.80140 0.00072 0.00000 -0.00146 -0.00250 -0.80390 D36 -2.90508 0.00056 0.00000 -0.00856 -0.00958 -2.91466 D37 -3.05856 -0.00042 0.00000 -0.03147 -0.03198 -3.09053 D38 1.27879 -0.00116 0.00000 -0.03438 -0.03442 1.24437 D39 -0.82489 -0.00131 0.00000 -0.04147 -0.04150 -0.86639 D40 -0.97687 0.00192 0.00000 0.02233 0.02199 -0.95488 D41 -2.92271 0.00118 0.00000 0.01942 0.01955 -2.90316 D42 1.25680 0.00103 0.00000 0.01233 0.01247 1.26927 D43 0.61420 0.00055 0.00000 0.00732 0.00649 0.62070 D44 -2.68461 -0.00018 0.00000 0.00654 0.00663 -2.67798 D45 -2.96746 0.00056 0.00000 0.02406 0.02341 -2.94405 D46 0.01691 -0.00017 0.00000 0.02328 0.02355 0.04046 D47 -1.23032 0.00024 0.00000 0.02939 0.02913 -1.20118 D48 1.75406 -0.00049 0.00000 0.02861 0.02927 1.78333 D49 -0.96273 -0.00080 0.00000 -0.03966 -0.03729 -1.00003 D50 0.97499 -0.00121 0.00000 -0.04304 -0.04128 0.93372 D51 3.09367 -0.00077 0.00000 -0.04775 -0.04609 3.04758 D52 -3.03181 -0.00095 0.00000 -0.03588 -0.03555 -3.06736 D53 -1.09408 -0.00136 0.00000 -0.03926 -0.03953 -1.13362 D54 1.02459 -0.00091 0.00000 -0.04397 -0.04435 0.98025 D55 1.12259 -0.00094 0.00000 -0.01214 -0.01174 1.11085 D56 3.06031 -0.00135 0.00000 -0.01552 -0.01572 3.04459 D57 -1.10419 -0.00090 0.00000 -0.02023 -0.02053 -1.12473 D58 0.02743 -0.00032 0.00000 -0.03439 -0.03412 -0.00669 D59 3.00995 0.00038 0.00000 -0.00706 -0.00796 3.00198 D60 -2.94672 -0.00084 0.00000 -0.05792 -0.05675 -3.00347 D61 0.03580 -0.00014 0.00000 -0.03058 -0.03060 0.00520 D62 -0.07847 0.00074 0.00000 -0.00697 -0.00649 -0.08496 D63 -1.89024 -0.00039 0.00000 -0.02325 -0.02282 -1.91305 D64 1.74812 -0.00031 0.00000 -0.01880 -0.01851 1.72961 D65 1.80725 0.00155 0.00000 -0.00721 -0.00695 1.80030 D66 -0.00452 0.00042 0.00000 -0.02349 -0.02328 -0.02780 D67 -2.64935 0.00050 0.00000 -0.01904 -0.01897 -2.66832 D68 -1.87899 0.00130 0.00000 0.01691 0.01697 -1.86202 D69 2.59243 0.00017 0.00000 0.00063 0.00064 2.59306 D70 -0.05240 0.00025 0.00000 0.00508 0.00495 -0.04746 D71 1.95870 -0.00099 0.00000 0.01029 0.00984 1.96854 D72 -1.17493 -0.00088 0.00000 0.00023 -0.00015 -1.17508 D73 0.00937 -0.00053 0.00000 -0.00051 -0.00041 0.00896 D74 -3.12426 -0.00043 0.00000 -0.01056 -0.01040 -3.13466 D75 -2.62805 -0.00001 0.00000 -0.01704 -0.01725 -2.64530 D76 0.52151 0.00009 0.00000 -0.02709 -0.02724 0.49427 D77 -1.94832 -0.00022 0.00000 0.04546 0.04647 -1.90186 D78 1.18869 -0.00002 0.00000 0.06381 0.06457 1.25326 D79 -0.00174 -0.00018 0.00000 0.04022 0.04003 0.03829 D80 3.13528 0.00002 0.00000 0.05856 0.05813 -3.08977 D81 2.66730 -0.00026 0.00000 0.04241 0.04272 2.71002 D82 -0.47887 -0.00006 0.00000 0.06075 0.06083 -0.41805 D83 0.00764 -0.00016 0.00000 -0.04033 -0.04011 -0.03248 D84 -3.13034 -0.00032 0.00000 -0.05485 -0.05434 3.09850 D85 -0.01049 0.00042 0.00000 0.02576 0.02545 0.01496 D86 3.12479 0.00035 0.00000 0.03381 0.03334 -3.12505 Item Value Threshold Converged? Maximum Force 0.010919 0.000450 NO RMS Force 0.001766 0.000300 NO Maximum Displacement 0.375350 0.001800 NO RMS Displacement 0.074998 0.001200 NO Predicted change in Energy=-6.774762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110108 -0.462046 -0.453317 2 1 0 -0.272838 -0.655071 -1.552144 3 6 0 0.799270 0.750849 -0.287261 4 1 0 1.093498 1.142098 -1.301945 5 6 0 -1.459847 -0.280803 0.162654 6 1 0 -2.071302 -1.195371 0.246167 7 6 0 0.155993 1.878802 0.441702 8 1 0 0.820796 2.706599 0.739676 9 6 0 -1.214141 2.105173 0.293400 10 6 0 -2.048786 0.992654 0.153686 11 6 0 -0.852917 -0.157076 2.248958 12 6 0 -0.088735 1.017593 2.397751 13 1 0 -1.702880 3.080328 0.418135 14 1 0 -3.129217 1.183284 0.174759 15 6 0 1.316176 0.594671 2.623841 16 6 0 0.098033 -1.298055 2.346084 17 8 0 1.396553 -0.805704 2.560064 18 8 0 2.364810 1.173649 2.854334 19 8 0 0.000605 -2.512628 2.285067 20 1 0 1.754883 0.449900 0.222416 21 1 0 0.391828 -1.383717 -0.053141 22 1 0 -1.899448 -0.280668 2.541485 23 1 0 -0.452449 1.972106 2.786439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127458 0.000000 3 C 1.525011 2.173927 0.000000 4 H 2.177640 2.271407 1.126601 0.000000 5 C 1.494679 2.118867 2.523953 3.269445 0.000000 6 H 2.207561 2.600061 3.508918 4.228046 1.103307 7 C 2.520206 3.252665 1.489117 2.112334 2.711587 8 H 3.511428 4.212992 2.209077 2.586552 3.802481 9 C 2.892592 3.451236 2.495032 2.966115 2.402154 10 C 2.498616 2.962912 2.892115 3.466287 1.403076 11 C 2.819053 3.877224 3.160136 4.252681 2.176313 12 C 3.212223 4.293410 2.840598 3.885992 2.925994 13 H 3.980549 4.458725 3.490676 3.812499 3.379577 14 H 3.495227 3.810597 3.979130 4.473665 2.220472 15 C 3.552440 4.639576 2.960759 3.970020 3.811850 16 C 2.928972 3.968269 3.409435 4.500380 2.868651 17 O 3.386531 4.440700 3.299525 4.335999 3.765915 18 O 4.443115 5.451463 3.535434 4.346480 4.897813 19 O 3.422848 4.271941 4.231432 5.236229 3.408607 20 H 2.183220 2.912332 1.124071 1.800068 3.297270 21 H 1.123191 1.794357 2.185679 2.903720 2.166031 22 H 3.493347 4.420841 4.043379 5.074834 2.419109 23 H 4.066732 5.075197 3.536368 4.449017 3.602041 6 7 8 9 10 6 H 0.000000 7 C 3.801265 0.000000 8 H 4.881921 1.102724 0.000000 9 C 3.410359 1.396605 2.168374 0.000000 10 C 2.190095 2.393588 3.393449 1.397802 0.000000 11 C 2.563920 2.903252 3.644157 3.012052 2.672479 12 C 3.668391 2.151210 2.535587 2.622530 2.979640 13 H 4.294987 2.213511 2.571382 1.097886 2.132596 14 H 2.604282 3.368622 4.271092 2.128725 1.097322 15 C 4.509167 2.785094 2.873276 3.757003 4.193212 16 C 3.020961 3.704383 4.374950 4.185364 3.829202 17 O 4.187120 3.637722 3.997697 4.519590 4.571117 18 O 5.665146 3.346178 3.034088 4.498334 5.177460 19 O 3.191407 4.765165 5.504659 5.173628 4.585825 20 H 4.164993 2.155527 2.496551 3.400010 3.842812 21 H 2.488387 3.308250 4.188467 3.856368 3.412699 22 H 2.476833 3.646538 4.423800 3.348995 2.710210 23 H 4.371107 2.424191 2.519895 2.610196 3.230945 11 12 13 14 15 11 C 0.000000 12 C 1.409241 0.000000 13 H 3.815119 3.283173 0.000000 14 H 3.358631 3.770103 2.385885 0.000000 15 C 2.326075 1.484505 4.489803 5.109402 0.000000 16 C 1.488480 2.323742 5.111802 4.613766 2.267914 17 O 2.361699 2.357294 5.412540 5.488930 1.404128 18 O 3.534272 2.500541 5.110440 6.112655 1.219827 19 O 2.505679 3.533148 6.137463 5.282893 3.391282 20 H 3.357963 2.907454 4.348975 4.939085 2.445458 21 H 2.890276 3.464693 4.953544 4.363392 3.454658 22 H 1.093651 2.232672 3.980396 3.042512 3.333652 23 H 2.232191 1.092914 2.898379 3.822068 2.247621 16 17 18 19 20 16 C 0.000000 17 O 1.405117 0.000000 18 O 3.392038 2.223051 0.000000 19 O 1.220000 2.222135 4.416125 0.000000 20 H 3.210992 2.677600 2.796930 4.013551 0.000000 21 H 2.418663 2.858743 4.345824 2.625778 2.301303 22 H 2.250152 3.337608 4.516283 2.942379 4.389299 23 H 3.345280 3.344589 2.929008 4.535357 3.709938 21 22 23 21 H 0.000000 22 H 3.633008 0.000000 23 H 4.476333 2.688643 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.022091 -0.861420 1.377276 2 1 0 1.788507 -1.232149 2.116416 3 6 0 0.909828 0.655227 1.490564 4 1 0 1.608356 1.025181 2.293323 5 6 0 1.459533 -1.324967 0.025302 6 1 0 1.357486 -2.407377 -0.162482 7 6 0 1.273020 1.371916 0.236802 8 1 0 1.043722 2.450200 0.209874 9 6 0 2.268003 0.850835 -0.593251 10 6 0 2.362609 -0.539154 -0.706528 11 6 0 -0.274241 -0.676525 -1.119202 12 6 0 -0.307141 0.731638 -1.075006 13 1 0 2.890843 1.448101 -1.271998 14 1 0 3.057505 -0.924243 -1.463456 15 6 0 -1.461566 1.111421 -0.222467 16 6 0 -1.390029 -1.155085 -0.258057 17 8 0 -2.075168 -0.049793 0.274172 18 8 0 -1.975441 2.165251 0.114211 19 8 0 -1.821416 -2.247971 0.070435 20 1 0 -0.126153 0.942109 1.819167 21 1 0 0.053649 -1.347494 1.672928 22 1 0 0.077091 -1.282067 -1.959415 23 1 0 0.052553 1.404532 -1.857499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2279036 0.8765396 0.6741853 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 470.5462592610 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999686 -0.010913 0.006116 -0.021720 Ang= -2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.487246827990E-01 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002395998 0.002927606 -0.001222393 2 1 0.000197737 0.000632278 0.000410166 3 6 -0.001257439 -0.001575530 -0.000237427 4 1 -0.000267967 -0.000982799 -0.000134115 5 6 -0.000418856 0.006075823 0.002993439 6 1 -0.000304969 0.002135316 -0.000293030 7 6 -0.001609526 0.004762674 0.003686125 8 1 0.000759640 -0.000173684 -0.000468491 9 6 -0.003650213 -0.007759528 -0.002887697 10 6 0.007541593 -0.002922212 -0.001175869 11 6 -0.004603613 -0.002677993 -0.003573412 12 6 -0.000154030 0.005134656 -0.002419003 13 1 0.006174730 0.003892819 0.001803009 14 1 -0.002510511 -0.007935054 0.000702736 15 6 0.003529268 0.003562641 0.001246968 16 6 -0.003752746 -0.003290254 -0.000395914 17 8 0.002268230 -0.001975794 0.000253162 18 8 0.002503389 0.003131753 -0.000050323 19 8 -0.001999409 -0.002934980 -0.000312077 20 1 -0.000480755 -0.000136631 0.000434258 21 1 -0.000405775 0.000455048 0.001233637 22 1 0.000648796 -0.000189902 -0.000492913 23 1 0.000188424 -0.000156253 0.000899165 ------------------------------------------------------------------- Cartesian Forces: Max 0.007935054 RMS 0.002833479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010561878 RMS 0.001996116 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 15 16 18 19 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 --- -0.07697 -0.00637 0.00374 0.00808 0.01089 Eigenvalues --- 0.01503 0.01552 0.01742 0.02262 0.02581 Eigenvalues --- 0.02774 0.03014 0.03354 0.03632 0.03733 Eigenvalues --- 0.03830 0.03853 0.04053 0.04271 0.04622 Eigenvalues --- 0.05215 0.05473 0.05579 0.06309 0.06754 Eigenvalues --- 0.07131 0.07976 0.08790 0.08994 0.09350 Eigenvalues --- 0.10206 0.10569 0.11336 0.11630 0.13273 Eigenvalues --- 0.13882 0.14594 0.17253 0.18739 0.23611 Eigenvalues --- 0.25966 0.31618 0.36814 0.37313 0.38778 Eigenvalues --- 0.39484 0.40146 0.40309 0.40597 0.41843 Eigenvalues --- 0.42352 0.42464 0.44387 0.45377 0.46638 Eigenvalues --- 0.50938 0.55022 0.78509 0.94303 0.95231 Eigenvalues --- 0.97109 1.44528 1.48120 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 -0.54955 -0.53483 -0.16666 0.16567 -0.15102 D67 D76 D29 D75 D44 1 0.14258 0.13643 -0.13222 0.12948 0.12461 RFO step: Lambda0=9.709386620D-05 Lambda=-6.92116311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08408686 RMS(Int)= 0.00331288 Iteration 2 RMS(Cart)= 0.00388561 RMS(Int)= 0.00083847 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00083844 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13059 -0.00054 0.00000 0.00326 0.00326 2.13385 R2 2.88185 -0.00239 0.00000 -0.00792 -0.00751 2.87435 R3 2.82453 -0.00355 0.00000 -0.05225 -0.05200 2.77253 R4 2.12252 -0.00012 0.00000 -0.00041 -0.00041 2.12211 R5 2.12897 -0.00029 0.00000 -0.00066 -0.00066 2.12831 R6 2.81402 -0.00023 0.00000 0.00329 0.00327 2.81730 R7 2.12419 -0.00018 0.00000 -0.00095 -0.00095 2.12324 R8 2.08495 -0.00162 0.00000 -0.00367 -0.00367 2.08128 R9 2.65143 -0.01056 0.00000 -0.03793 -0.03790 2.61353 R10 4.11263 -0.00341 0.00000 0.05344 0.05348 4.16611 R11 2.08385 0.00020 0.00000 0.00016 0.00016 2.08401 R12 2.63920 -0.00244 0.00000 -0.01008 -0.01001 2.62919 R13 4.06520 -0.00232 0.00000 -0.01083 -0.01124 4.05396 R14 2.64146 0.00207 0.00000 -0.00281 -0.00264 2.63882 R15 2.07470 0.00091 0.00000 0.00483 0.00483 2.07954 R16 2.07364 0.00111 0.00000 0.00833 0.00833 2.08196 R17 2.66308 0.00520 0.00000 0.00901 0.00840 2.67148 R18 2.81282 0.00086 0.00000 -0.01124 -0.01126 2.80156 R19 2.06670 -0.00073 0.00000 -0.00211 -0.00211 2.06460 R20 2.80531 0.00338 0.00000 -0.01147 -0.01153 2.79378 R21 2.06531 0.00012 0.00000 0.00080 0.00080 2.06611 R22 2.65342 0.00607 0.00000 0.03201 0.03213 2.68555 R23 2.30514 0.00363 0.00000 0.00636 0.00636 2.31150 R24 2.65529 0.00593 0.00000 0.02395 0.02414 2.67943 R25 2.30547 0.00310 0.00000 0.00611 0.00611 2.31158 A1 1.90536 -0.00074 0.00000 -0.02083 -0.01973 1.88563 A2 1.86718 0.00004 0.00000 -0.00081 -0.00076 1.86642 A3 1.84549 0.00064 0.00000 0.00285 0.00276 1.84825 A4 1.97923 0.00108 0.00000 -0.00235 -0.00370 1.97553 A5 1.92555 -0.00008 0.00000 0.01738 0.01706 1.94261 A6 1.93502 -0.00097 0.00000 0.00285 0.00335 1.93838 A7 1.91120 -0.00100 0.00000 -0.01816 -0.01747 1.89373 A8 1.98029 -0.00041 0.00000 -0.00310 -0.00435 1.97594 A9 1.92131 0.00053 0.00000 0.01166 0.01179 1.93310 A10 1.86571 0.00100 0.00000 0.01373 0.01418 1.87989 A11 1.85389 0.00014 0.00000 -0.00058 -0.00073 1.85316 A12 1.92632 -0.00023 0.00000 -0.00373 -0.00346 1.92286 A13 2.01655 0.00075 0.00000 0.00421 0.00328 2.01983 A14 2.07884 0.00040 0.00000 0.01216 0.01186 2.09069 A15 1.72149 0.00033 0.00000 0.00160 0.00054 1.72202 A16 2.11790 -0.00132 0.00000 0.00768 0.00693 2.12483 A17 1.70028 -0.00056 0.00000 -0.07444 -0.07380 1.62648 A18 1.64244 0.00060 0.00000 0.01173 0.01157 1.65401 A19 2.02691 0.00034 0.00000 -0.00743 -0.00708 2.01983 A20 2.08816 -0.00164 0.00000 -0.00241 -0.00311 2.08505 A21 1.76300 0.00017 0.00000 0.00864 0.00788 1.77088 A22 2.09262 0.00136 0.00000 0.02123 0.02114 2.11377 A23 1.69452 -0.00010 0.00000 -0.02891 -0.02815 1.66637 A24 1.62065 -0.00016 0.00000 -0.00648 -0.00623 1.61442 A25 2.05715 -0.00030 0.00000 0.00173 0.00154 2.05869 A26 2.17563 -0.00762 0.00000 -0.11601 -0.11583 2.05980 A27 2.04034 0.00784 0.00000 0.11605 0.11610 2.15644 A28 2.06134 0.00110 0.00000 -0.00821 -0.00898 2.05235 A29 2.17832 -0.00906 0.00000 -0.11337 -0.11403 2.06429 A30 2.03503 0.00791 0.00000 0.12860 0.12866 2.16369 A31 1.87531 -0.00047 0.00000 -0.01113 -0.01263 1.86268 A32 1.76924 -0.00042 0.00000 -0.00080 -0.00068 1.76856 A33 1.55392 0.00035 0.00000 -0.03008 -0.02904 1.52488 A34 1.86045 0.00125 0.00000 0.01410 0.01407 1.87452 A35 2.19550 -0.00007 0.00000 0.00127 0.00057 2.19607 A36 2.10281 -0.00101 0.00000 0.00782 0.00755 2.11036 A37 1.87484 -0.00097 0.00000 -0.01168 -0.01428 1.86057 A38 1.71618 -0.00024 0.00000 -0.03371 -0.03168 1.68450 A39 1.58239 0.00075 0.00000 0.01624 0.01669 1.59908 A40 1.86691 0.00102 0.00000 0.00417 0.00317 1.87007 A41 2.19577 -0.00030 0.00000 -0.00201 -0.00123 2.19455 A42 2.10551 -0.00057 0.00000 0.01086 0.01081 2.11633 A43 1.90857 -0.00253 0.00000 -0.01203 -0.01277 1.89580 A44 2.35622 -0.00052 0.00000 -0.00965 -0.00945 2.34677 A45 2.01833 0.00306 0.00000 0.02140 0.02160 2.03993 A46 1.90895 -0.00151 0.00000 -0.01516 -0.01572 1.89323 A47 2.35866 -0.00128 0.00000 -0.00386 -0.00362 2.35503 A48 2.01557 0.00279 0.00000 0.01900 0.01925 2.03483 A49 1.87914 0.00179 0.00000 0.00598 0.00545 1.88459 D1 -0.01420 -0.00011 0.00000 -0.10921 -0.10908 -0.12327 D2 2.06855 0.00019 0.00000 -0.10645 -0.10600 1.96254 D3 -2.04619 -0.00001 0.00000 -0.10463 -0.10466 -2.15085 D4 -2.09406 -0.00035 0.00000 -0.09232 -0.09252 -2.18658 D5 -0.01132 -0.00004 0.00000 -0.08956 -0.08944 -0.10076 D6 2.15713 -0.00024 0.00000 -0.08774 -0.08810 2.06903 D7 2.00665 0.00018 0.00000 -0.10802 -0.10778 1.89887 D8 -2.19379 0.00049 0.00000 -0.10526 -0.10471 -2.29849 D9 -0.02533 0.00029 0.00000 -0.10344 -0.10336 -0.12870 D10 1.24762 -0.00014 0.00000 0.16334 0.16392 1.41154 D11 -1.50672 0.00059 0.00000 0.09822 0.09818 -1.40854 D12 3.03746 -0.00041 0.00000 0.08051 0.08122 3.11868 D13 -2.93394 -0.00037 0.00000 0.13537 0.13673 -2.79721 D14 0.59491 0.00036 0.00000 0.07025 0.07098 0.66590 D15 -1.14409 -0.00064 0.00000 0.05254 0.05402 -1.09007 D16 -0.75657 -0.00042 0.00000 0.15896 0.15935 -0.59722 D17 2.77228 0.00031 0.00000 0.09383 0.09361 2.86588 D18 1.03327 -0.00069 0.00000 0.07613 0.07665 1.10992 D19 2.96405 0.00057 0.00000 0.03180 0.03156 2.99561 D20 -0.58527 0.00105 0.00000 0.06603 0.06554 -0.51972 D21 1.15551 0.00048 0.00000 0.06290 0.06202 1.21752 D22 -1.21056 -0.00025 0.00000 0.01662 0.01672 -1.19384 D23 1.52331 0.00023 0.00000 0.05085 0.05071 1.57402 D24 -3.01910 -0.00034 0.00000 0.04772 0.04718 -2.97192 D25 0.79832 0.00035 0.00000 0.02162 0.02193 0.82025 D26 -2.75100 0.00084 0.00000 0.05585 0.05591 -2.69508 D27 -1.01022 0.00026 0.00000 0.05272 0.05239 -0.95784 D28 -0.61225 0.00009 0.00000 0.00187 0.00155 -0.61069 D29 2.67418 -0.00024 0.00000 -0.06867 -0.06547 2.60871 D30 2.93975 0.00037 0.00000 -0.06645 -0.06751 2.87224 D31 -0.05700 0.00003 0.00000 -0.13699 -0.13454 -0.19155 D32 1.17240 0.00091 0.00000 0.01295 0.01150 1.18390 D33 -1.82436 0.00057 0.00000 -0.05758 -0.05553 -1.87988 D34 1.14438 -0.00014 0.00000 0.09353 0.09317 1.23756 D35 -0.80390 -0.00117 0.00000 0.08211 0.08227 -0.72163 D36 -2.91466 -0.00017 0.00000 0.08093 0.08084 -2.83381 D37 -3.09053 0.00058 0.00000 0.08051 0.08055 -3.00999 D38 1.24437 -0.00045 0.00000 0.06909 0.06964 1.31400 D39 -0.86639 0.00054 0.00000 0.06791 0.06822 -0.79818 D40 -0.95488 -0.00074 0.00000 0.07823 0.07831 -0.87656 D41 -2.90316 -0.00178 0.00000 0.06681 0.06741 -2.83575 D42 1.26927 -0.00078 0.00000 0.06563 0.06598 1.33525 D43 0.62070 -0.00057 0.00000 0.00549 0.00570 0.62640 D44 -2.67798 -0.00037 0.00000 0.03017 0.03005 -2.64793 D45 -2.94405 -0.00034 0.00000 0.03404 0.03456 -2.90949 D46 0.04046 -0.00014 0.00000 0.05872 0.05892 0.09937 D47 -1.20118 -0.00034 0.00000 -0.00023 0.00085 -1.20034 D48 1.78333 -0.00015 0.00000 0.02445 0.02520 1.80852 D49 -1.00003 0.00028 0.00000 0.08898 0.08974 -0.91029 D50 0.93372 0.00102 0.00000 0.07709 0.07765 1.01137 D51 3.04758 0.00055 0.00000 0.08758 0.08811 3.13569 D52 -3.06736 -0.00009 0.00000 0.10298 0.10332 -2.96404 D53 -1.13362 0.00065 0.00000 0.09110 0.09123 -1.04239 D54 0.98025 0.00018 0.00000 0.10158 0.10168 1.08193 D55 1.11085 -0.00143 0.00000 0.08633 0.08627 1.19712 D56 3.04459 -0.00069 0.00000 0.07445 0.07418 3.11878 D57 -1.12473 -0.00116 0.00000 0.08493 0.08464 -1.04009 D58 -0.00669 -0.00030 0.00000 -0.04624 -0.04652 -0.05321 D59 3.00198 -0.00137 0.00000 -0.00072 0.00376 3.00575 D60 -3.00347 0.00086 0.00000 -0.04868 -0.05067 -3.05414 D61 0.00520 -0.00020 0.00000 -0.00317 -0.00039 0.00481 D62 -0.08496 0.00009 0.00000 -0.10342 -0.10221 -0.18717 D63 -1.91305 0.00033 0.00000 -0.06266 -0.06252 -1.97558 D64 1.72961 0.00014 0.00000 -0.09240 -0.09236 1.63725 D65 1.80030 -0.00005 0.00000 -0.10292 -0.10235 1.69795 D66 -0.02780 0.00020 0.00000 -0.06216 -0.06266 -0.09046 D67 -2.66832 0.00000 0.00000 -0.09190 -0.09250 -2.76082 D68 -1.86202 0.00003 0.00000 -0.05538 -0.05441 -1.91643 D69 2.59306 0.00027 0.00000 -0.01462 -0.01472 2.57835 D70 -0.04746 0.00008 0.00000 -0.04436 -0.04455 -0.09201 D71 1.96854 -0.00035 0.00000 0.02260 0.02093 1.98947 D72 -1.17508 -0.00017 0.00000 0.00860 0.00749 -1.16759 D73 0.00896 -0.00008 0.00000 0.03035 0.03031 0.03927 D74 -3.13466 0.00009 0.00000 0.01635 0.01687 -3.11779 D75 -2.64530 -0.00045 0.00000 -0.01162 -0.01214 -2.65744 D76 0.49427 -0.00027 0.00000 -0.02563 -0.02558 0.46869 D77 -1.90186 0.00050 0.00000 0.09888 0.09998 -1.80188 D78 1.25326 0.00024 0.00000 0.12748 0.12866 1.38192 D79 0.03829 -0.00036 0.00000 0.07446 0.07351 0.11180 D80 -3.08977 -0.00062 0.00000 0.10306 0.10219 -2.98759 D81 2.71002 -0.00012 0.00000 0.09803 0.09769 2.80771 D82 -0.41805 -0.00038 0.00000 0.12663 0.12637 -0.29167 D83 -0.03248 0.00028 0.00000 -0.05522 -0.05462 -0.08710 D84 3.09850 0.00047 0.00000 -0.07786 -0.07778 3.02072 D85 0.01496 -0.00011 0.00000 0.01626 0.01590 0.03086 D86 -3.12505 -0.00024 0.00000 0.02722 0.02656 -3.09849 Item Value Threshold Converged? Maximum Force 0.010562 0.000450 NO RMS Force 0.001996 0.000300 NO Maximum Displacement 0.334144 0.001800 NO RMS Displacement 0.084069 0.001200 NO Predicted change in Energy=-4.532708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.186964 -0.467218 -0.482834 2 1 0 -0.375687 -0.552517 -1.592862 3 6 0 0.786603 0.679464 -0.257344 4 1 0 1.150818 1.041450 -1.259719 5 6 0 -1.489785 -0.253255 0.157043 6 1 0 -2.097442 -1.157534 0.318420 7 6 0 0.173537 1.840580 0.448764 8 1 0 0.872566 2.634131 0.761535 9 6 0 -1.183714 2.100663 0.287614 10 6 0 -2.049493 1.011382 0.169958 11 6 0 -0.820551 -0.178902 2.256307 12 6 0 -0.118096 1.037402 2.416504 13 1 0 -1.526059 3.141669 0.388029 14 1 0 -3.147939 1.096053 0.162697 15 6 0 1.297411 0.693295 2.668709 16 6 0 0.177975 -1.274398 2.282687 17 8 0 1.458539 -0.709741 2.510138 18 8 0 2.287192 1.329294 3.003425 19 8 0 0.128459 -2.491422 2.169974 20 1 0 1.697256 0.325431 0.297436 21 1 0 0.259682 -1.449043 -0.170428 22 1 0 -1.859670 -0.359572 2.541311 23 1 0 -0.544861 1.979355 2.771448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.129183 0.000000 3 C 1.521039 2.156920 0.000000 4 H 2.160854 2.232024 1.126251 0.000000 5 C 1.467162 2.095934 2.494719 3.264392 0.000000 6 H 2.183683 2.642629 3.467532 4.228149 1.101367 7 C 2.514711 3.193243 1.490848 2.124288 2.689960 8 H 3.505628 4.154040 2.205953 2.588344 3.779300 9 C 2.860265 3.350890 2.489766 2.994363 2.377322 10 C 2.466052 2.890492 2.887247 3.505263 1.383021 11 C 2.826209 3.892762 3.104542 4.211650 2.204611 12 C 3.267230 4.320789 2.845359 3.889058 2.941512 13 H 3.946599 4.346757 3.439094 3.780432 3.402966 14 H 3.409971 3.672214 3.978769 4.528306 2.137789 15 C 3.671837 4.744712 2.970337 3.946548 3.869481 16 C 2.903933 3.980896 3.261865 4.342604 2.888342 17 O 3.424089 4.497079 3.168651 4.168115 3.799744 18 O 4.637123 5.635423 3.647830 4.421380 4.987174 19 O 3.351758 4.262916 4.047165 5.028836 3.417601 20 H 2.188013 2.939577 1.123570 1.798891 3.242193 21 H 1.122974 1.797435 2.194480 2.860635 2.144243 22 H 3.457599 4.396683 3.989339 5.047151 2.415130 23 H 4.087074 5.048387 3.554729 4.472729 3.565466 6 7 8 9 10 6 H 0.000000 7 C 3.763379 0.000000 8 H 4.836737 1.102810 0.000000 9 C 3.384036 1.391310 2.176574 0.000000 10 C 2.174520 2.388967 3.394364 1.396406 0.000000 11 C 2.518646 2.886820 3.607512 3.033819 2.698134 12 C 3.624571 2.145261 2.503972 2.607343 2.962759 13 H 4.337565 2.141296 2.480021 1.100444 2.204463 14 H 2.491275 3.415898 4.346119 2.209757 1.101728 15 C 4.524870 2.739983 2.754024 3.715680 4.188878 16 C 3.008242 3.614744 4.251230 4.150367 3.827536 17 O 4.201089 3.522020 3.818698 4.451908 4.554668 18 O 5.711267 3.354883 2.954630 4.474128 5.190032 19 O 3.187811 4.661634 5.367373 5.133451 4.584013 20 H 4.074231 2.154134 2.495114 3.384011 3.811155 21 H 2.424867 3.348498 4.232788 3.859224 3.391437 22 H 2.373714 3.654224 4.426622 3.404236 2.745699 23 H 4.274100 2.435204 2.545110 2.567544 3.157315 11 12 13 14 15 11 C 0.000000 12 C 1.413684 0.000000 13 H 3.874841 3.244227 0.000000 14 H 3.380155 3.776643 2.620269 0.000000 15 C 2.327352 1.478403 4.378130 5.118930 0.000000 16 C 1.482519 2.334521 5.098540 4.601641 2.296512 17 O 2.353821 2.355219 5.314559 5.476405 1.421132 18 O 3.534248 2.493007 4.966476 6.137164 1.223191 19 O 2.501164 3.546007 6.135509 5.256798 3.428937 20 H 3.229687 2.879731 4.281257 4.907945 2.432721 21 H 2.944352 3.607956 4.957357 4.266189 3.705023 22 H 1.092537 2.236112 4.123907 3.071854 3.330454 23 H 2.235945 1.093339 2.827439 3.789699 2.249105 16 17 18 19 20 16 C 0.000000 17 O 1.417891 0.000000 18 O 3.427458 2.255584 0.000000 19 O 1.223235 2.249269 4.466837 0.000000 20 H 2.967977 2.454510 2.945868 3.728563 0.000000 21 H 2.460681 3.028079 4.680096 2.565395 2.331154 22 H 2.248509 3.336781 4.501365 2.938594 4.260977 23 H 3.368722 3.363501 2.914947 4.561028 3.726029 21 22 23 21 H 0.000000 22 H 3.610004 0.000000 23 H 4.588665 2.693004 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.170978 -0.948852 1.261128 2 1 0 2.036134 -1.227027 1.931336 3 6 0 0.816202 0.505722 1.529279 4 1 0 1.422003 0.865230 2.408028 5 6 0 1.603979 -1.192891 -0.119278 6 1 0 1.546783 -2.238500 -0.460513 7 6 0 1.111128 1.404549 0.376995 8 1 0 0.740042 2.438924 0.469486 9 6 0 2.155965 1.090153 -0.486263 10 6 0 2.388727 -0.257426 -0.768756 11 6 0 -0.256205 -0.623421 -1.156454 12 6 0 -0.372804 0.780714 -1.041073 13 1 0 2.665719 1.916928 -1.003535 14 1 0 3.103425 -0.612681 -1.528234 15 6 0 -1.547282 1.051684 -0.185006 16 6 0 -1.280174 -1.227625 -0.270853 17 8 0 -2.032227 -0.183267 0.324250 18 8 0 -2.169409 2.059054 0.122172 19 8 0 -1.601130 -2.370414 0.024655 20 1 0 -0.261646 0.603620 1.831057 21 1 0 0.328080 -1.633711 1.546717 22 1 0 0.122900 -1.164260 -2.026747 23 1 0 -0.024393 1.512858 -1.774534 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234005 0.8853894 0.6752445 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.0283784007 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998585 -0.034407 -0.002553 -0.040471 Ang= -6.10 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) = -0.463154096346E-01 A.U. after 15 cycles NFock= 14 Conv=0.79D-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 0.014013656 -0.002409610 -0.009950232 2 1 0.000045985 -0.001266902 -0.000230744 3 6 0.003036083 0.000791909 0.000292386 4 1 0.000244435 0.000946228 0.000491411 5 6 -0.006629920 -0.013279136 0.010989825 6 1 -0.003536431 -0.000045302 -0.003028225 7 6 0.007059516 -0.001158532 -0.001307814 8 1 -0.000353053 0.001239652 -0.001963072 9 6 -0.002954011 0.006654121 -0.001401108 10 6 -0.008819556 0.006896437 -0.004838454 11 6 -0.002047870 0.008024442 -0.000960655 12 6 -0.008363811 -0.005981819 0.000816091 13 1 -0.005582862 -0.002468038 0.001418387 14 1 0.002046994 0.006060156 0.003738159 15 6 0.008833470 -0.007594797 0.002229593 16 6 0.006194893 -0.000286584 0.003209953 17 8 -0.002855501 0.004032930 0.002183605 18 8 -0.004568611 -0.006226553 -0.004221516 19 8 0.002234191 0.007116937 0.000535515 20 1 -0.000248463 -0.000943504 -0.000096786 21 1 0.001658207 0.000574270 0.001263690 22 1 0.000190530 0.000041428 -0.000620050 23 1 0.000402129 -0.000717733 0.001450039 ------------------------------------------------------------------- Cartesian Forces: Max 0.014013656 RMS 0.004769758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017445099 RMS 0.002901824 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 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 --- -0.07714 -0.00248 0.00412 0.00982 0.01287 Eigenvalues --- 0.01511 0.01592 0.01796 0.02286 0.02578 Eigenvalues --- 0.02769 0.02985 0.03355 0.03634 0.03753 Eigenvalues --- 0.03842 0.03882 0.04042 0.04274 0.04625 Eigenvalues --- 0.05198 0.05451 0.05564 0.06323 0.06758 Eigenvalues --- 0.07131 0.07981 0.08852 0.09109 0.09804 Eigenvalues --- 0.10239 0.10602 0.11340 0.11727 0.13257 Eigenvalues --- 0.13841 0.14633 0.17195 0.18840 0.23671 Eigenvalues --- 0.26114 0.32130 0.36776 0.37304 0.38773 Eigenvalues --- 0.39497 0.40163 0.40333 0.40597 0.41847 Eigenvalues --- 0.42351 0.42459 0.44474 0.45355 0.46766 Eigenvalues --- 0.50900 0.55475 0.78426 0.94103 0.95236 Eigenvalues --- 0.97372 1.44482 1.48156 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 0.55000 0.53407 0.16534 -0.16338 0.15056 D67 D76 D29 D75 D82 1 -0.14595 -0.13649 0.13076 -0.12941 0.12932 RFO step: Lambda0=4.042874657D-05 Lambda=-6.30109594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06907636 RMS(Int)= 0.00324629 Iteration 2 RMS(Cart)= 0.00361255 RMS(Int)= 0.00095098 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00095096 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00095096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13385 0.00031 0.00000 -0.00441 -0.00441 2.12943 R2 2.87435 0.00168 0.00000 0.00684 0.00627 2.88062 R3 2.77253 0.01745 0.00000 0.08043 0.08014 2.85267 R4 2.12211 0.00051 0.00000 -0.00054 -0.00054 2.12157 R5 2.12831 -0.00005 0.00000 -0.00138 -0.00138 2.12693 R6 2.81730 0.00249 0.00000 -0.00188 -0.00198 2.81532 R7 2.12324 0.00005 0.00000 0.00436 0.00436 2.12760 R8 2.08128 0.00154 0.00000 -0.00012 -0.00012 2.08116 R9 2.61353 0.01386 0.00000 0.04550 0.04613 2.65966 R10 4.16611 0.00163 0.00000 -0.10316 -0.10358 4.06253 R11 2.08401 0.00011 0.00000 0.00017 0.00017 2.08418 R12 2.62919 0.00929 0.00000 0.02174 0.02222 2.65142 R13 4.05396 0.00467 0.00000 0.08227 0.08235 4.13631 R14 2.63882 -0.00058 0.00000 0.00242 0.00358 2.64240 R15 2.07954 -0.00047 0.00000 -0.00058 -0.00058 2.07896 R16 2.08196 -0.00160 0.00000 -0.00731 -0.00731 2.07465 R17 2.67148 -0.00640 0.00000 -0.00419 -0.00431 2.66716 R18 2.80156 0.00214 0.00000 0.01373 0.01393 2.81549 R19 2.06460 -0.00035 0.00000 -0.00044 -0.00044 2.06416 R20 2.79378 0.00656 0.00000 0.00821 0.00837 2.80215 R21 2.06611 -0.00030 0.00000 -0.00523 -0.00523 2.06088 R22 2.68555 -0.01000 0.00000 -0.03529 -0.03580 2.64975 R23 2.31150 -0.00809 0.00000 -0.00965 -0.00965 2.30185 R24 2.67943 -0.00640 0.00000 -0.02214 -0.02260 2.65683 R25 2.31158 -0.00722 0.00000 -0.00841 -0.00841 2.30317 A1 1.88563 0.00131 0.00000 0.01893 0.01909 1.90472 A2 1.86642 0.00067 0.00000 -0.01451 -0.01331 1.85311 A3 1.84825 -0.00030 0.00000 0.02499 0.02446 1.87271 A4 1.97553 -0.00230 0.00000 -0.01155 -0.01519 1.96034 A5 1.94261 -0.00067 0.00000 -0.01020 -0.00860 1.93401 A6 1.93838 0.00148 0.00000 -0.00436 -0.00351 1.93486 A7 1.89373 0.00064 0.00000 0.01543 0.01615 1.90988 A8 1.97594 0.00178 0.00000 0.00917 0.00499 1.98093 A9 1.93310 -0.00164 0.00000 -0.01802 -0.01641 1.91669 A10 1.87989 -0.00131 0.00000 0.00444 0.00537 1.88526 A11 1.85316 0.00031 0.00000 -0.00133 -0.00184 1.85132 A12 1.92286 0.00014 0.00000 -0.00915 -0.00784 1.91502 A13 2.01983 0.00148 0.00000 0.07169 0.06987 2.08970 A14 2.09069 -0.00126 0.00000 -0.04361 -0.04502 2.04568 A15 1.72202 0.00007 0.00000 0.02206 0.02157 1.74359 A16 2.12483 -0.00030 0.00000 -0.05366 -0.05380 2.07103 A17 1.62648 0.00167 0.00000 0.04164 0.04019 1.66666 A18 1.65401 -0.00142 0.00000 0.01394 0.01487 1.66889 A19 2.01983 -0.00162 0.00000 -0.01384 -0.01269 2.00713 A20 2.08505 0.00249 0.00000 0.02576 0.02340 2.10844 A21 1.77088 0.00023 0.00000 -0.04093 -0.04072 1.73016 A22 2.11377 -0.00089 0.00000 -0.00270 -0.00193 2.11184 A23 1.66637 0.00151 0.00000 0.04042 0.03982 1.70619 A24 1.61442 -0.00168 0.00000 -0.02350 -0.02218 1.59225 A25 2.05869 0.00018 0.00000 0.00207 0.00134 2.06003 A26 2.05980 0.00594 0.00000 0.06138 0.06132 2.12113 A27 2.15644 -0.00623 0.00000 -0.06794 -0.06771 2.08873 A28 2.05235 -0.00102 0.00000 0.00615 0.00504 2.05740 A29 2.06429 0.00699 0.00000 0.05539 0.05453 2.11882 A30 2.16369 -0.00610 0.00000 -0.06666 -0.06695 2.09674 A31 1.86268 0.00179 0.00000 0.03441 0.03337 1.89605 A32 1.76856 0.00162 0.00000 0.02801 0.02876 1.79733 A33 1.52488 -0.00142 0.00000 -0.01368 -0.01361 1.51127 A34 1.87452 -0.00301 0.00000 -0.02303 -0.02330 1.85122 A35 2.19607 0.00122 0.00000 0.01568 0.01536 2.21143 A36 2.11036 0.00109 0.00000 -0.01418 -0.01453 2.09583 A37 1.86057 0.00153 0.00000 -0.02665 -0.02750 1.83306 A38 1.68450 0.00030 0.00000 -0.02978 -0.03011 1.65439 A39 1.59908 -0.00108 0.00000 0.01453 0.01545 1.61453 A40 1.87007 -0.00141 0.00000 0.00139 0.00126 1.87134 A41 2.19455 0.00015 0.00000 0.00801 0.00783 2.20237 A42 2.11633 0.00103 0.00000 0.00889 0.00837 2.12470 A43 1.89580 0.00208 0.00000 0.01120 0.01145 1.90725 A44 2.34677 0.00222 0.00000 0.01116 0.01096 2.35773 A45 2.03993 -0.00431 0.00000 -0.02170 -0.02190 2.01803 A46 1.89323 0.00401 0.00000 0.01964 0.02004 1.91327 A47 2.35503 0.00021 0.00000 -0.00118 -0.00138 2.35365 A48 2.03483 -0.00422 0.00000 -0.01840 -0.01860 2.01623 A49 1.88459 -0.00158 0.00000 -0.00717 -0.00757 1.87701 D1 -0.12327 0.00013 0.00000 -0.20122 -0.20138 -0.32465 D2 1.96254 0.00004 0.00000 -0.17936 -0.18006 1.78248 D3 -2.15085 0.00029 0.00000 -0.19860 -0.19927 -2.35012 D4 -2.18658 -0.00019 0.00000 -0.18879 -0.18818 -2.37476 D5 -0.10076 -0.00028 0.00000 -0.16693 -0.16686 -0.26762 D6 2.06903 -0.00002 0.00000 -0.18616 -0.18607 1.88296 D7 1.89887 0.00018 0.00000 -0.16550 -0.16508 1.73379 D8 -2.29849 0.00009 0.00000 -0.14364 -0.14377 -2.44226 D9 -0.12870 0.00034 0.00000 -0.16287 -0.16298 -0.29168 D10 1.41154 -0.00116 0.00000 0.01773 0.01607 1.42761 D11 -1.40854 -0.00087 0.00000 0.11031 0.11064 -1.29789 D12 3.11868 0.00109 0.00000 0.09180 0.09291 -3.07160 D13 -2.79721 -0.00044 0.00000 0.02483 0.02220 -2.77501 D14 0.66590 -0.00015 0.00000 0.11741 0.11678 0.78267 D15 -1.09007 0.00181 0.00000 0.09890 0.09904 -0.99103 D16 -0.59722 -0.00195 0.00000 -0.00151 -0.00362 -0.60085 D17 2.86588 -0.00166 0.00000 0.09107 0.09095 2.95684 D18 1.10992 0.00030 0.00000 0.07256 0.07322 1.18314 D19 2.99561 -0.00011 0.00000 0.10283 0.10346 3.09907 D20 -0.51972 -0.00037 0.00000 0.12744 0.12801 -0.39171 D21 1.21752 -0.00148 0.00000 0.08244 0.08298 1.30051 D22 -1.19384 0.00090 0.00000 0.13079 0.13067 -1.06316 D23 1.57402 0.00064 0.00000 0.15540 0.15522 1.72924 D24 -2.97192 -0.00046 0.00000 0.11040 0.11020 -2.86172 D25 0.82025 0.00061 0.00000 0.12686 0.12732 0.94757 D26 -2.69508 0.00035 0.00000 0.15147 0.15187 -2.54321 D27 -0.95784 -0.00075 0.00000 0.10646 0.10685 -0.85099 D28 -0.61069 0.00017 0.00000 -0.02176 -0.02119 -0.63188 D29 2.60871 0.00223 0.00000 0.05112 0.05409 2.66279 D30 2.87224 0.00016 0.00000 0.05292 0.04898 2.92122 D31 -0.19155 0.00222 0.00000 0.12580 0.12426 -0.06729 D32 1.18390 -0.00088 0.00000 0.00313 0.00238 1.18628 D33 -1.87988 0.00118 0.00000 0.07601 0.07766 -1.80222 D34 1.23756 -0.00218 0.00000 0.02919 0.02871 1.26627 D35 -0.72163 -0.00015 0.00000 0.03140 0.03005 -0.69159 D36 -2.83381 -0.00107 0.00000 0.04685 0.04603 -2.78779 D37 -3.00999 -0.00033 0.00000 0.11370 0.11369 -2.89630 D38 1.31400 0.00170 0.00000 0.11592 0.11502 1.42903 D39 -0.79818 0.00078 0.00000 0.13136 0.13100 -0.66717 D40 -0.87656 -0.00058 0.00000 0.06670 0.06731 -0.80925 D41 -2.83575 0.00146 0.00000 0.06892 0.06865 -2.76710 D42 1.33525 0.00053 0.00000 0.08436 0.08463 1.41988 D43 0.62640 0.00060 0.00000 -0.03129 -0.03087 0.59553 D44 -2.64793 -0.00077 0.00000 -0.07266 -0.07327 -2.72120 D45 -2.90949 0.00022 0.00000 -0.00727 -0.00672 -2.91620 D46 0.09937 -0.00115 0.00000 -0.04864 -0.04912 0.05025 D47 -1.20034 0.00085 0.00000 0.02541 0.02617 -1.17417 D48 1.80852 -0.00051 0.00000 -0.01596 -0.01623 1.79229 D49 -0.91029 -0.00148 0.00000 0.03482 0.03473 -0.87555 D50 1.01137 -0.00253 0.00000 0.01946 0.02027 1.03164 D51 3.13569 -0.00162 0.00000 0.02757 0.02774 -3.11976 D52 -2.96404 -0.00026 0.00000 0.04675 0.04656 -2.91748 D53 -1.04239 -0.00131 0.00000 0.03138 0.03210 -1.01029 D54 1.08193 -0.00040 0.00000 0.03949 0.03957 1.12150 D55 1.19712 0.00070 0.00000 0.04830 0.04762 1.24474 D56 3.11878 -0.00035 0.00000 0.03293 0.03315 -3.13125 D57 -1.04009 0.00056 0.00000 0.04104 0.04063 -0.99946 D58 -0.05321 0.00105 0.00000 -0.00943 -0.00977 -0.06298 D59 3.00575 -0.00049 0.00000 -0.08067 -0.07820 2.92754 D60 -3.05414 0.00147 0.00000 0.02344 0.02135 -3.03279 D61 0.00481 -0.00007 0.00000 -0.04780 -0.04708 -0.04227 D62 -0.18717 0.00030 0.00000 -0.06284 -0.06343 -0.25060 D63 -1.97558 -0.00009 0.00000 -0.02010 -0.02042 -1.99600 D64 1.63725 0.00020 0.00000 -0.06146 -0.06183 1.57543 D65 1.69795 0.00163 0.00000 -0.02617 -0.02680 1.67114 D66 -0.09046 0.00124 0.00000 0.01658 0.01621 -0.07425 D67 -2.76082 0.00153 0.00000 -0.02479 -0.02520 -2.78601 D68 -1.91643 0.00024 0.00000 -0.07841 -0.07896 -1.99539 D69 2.57835 -0.00015 0.00000 -0.03566 -0.03594 2.54240 D70 -0.09201 0.00013 0.00000 -0.07703 -0.07735 -0.16936 D71 1.98947 0.00089 0.00000 0.03317 0.03228 2.02174 D72 -1.16759 0.00098 0.00000 0.03898 0.03839 -1.12920 D73 0.03927 -0.00073 0.00000 -0.00859 -0.00820 0.03107 D74 -3.11779 -0.00064 0.00000 -0.00278 -0.00208 -3.11987 D75 -2.65744 0.00046 0.00000 0.03066 0.02980 -2.62764 D76 0.46869 0.00055 0.00000 0.03647 0.03591 0.50460 D77 -1.80188 -0.00202 0.00000 0.02296 0.02346 -1.77842 D78 1.38192 -0.00185 0.00000 0.00278 0.00319 1.38512 D79 0.11180 -0.00060 0.00000 -0.01626 -0.01645 0.09535 D80 -2.98759 -0.00042 0.00000 -0.03643 -0.03672 -3.02430 D81 2.80771 -0.00111 0.00000 0.02271 0.02266 2.83037 D82 -0.29167 -0.00094 0.00000 0.00253 0.00239 -0.28928 D83 -0.08710 0.00028 0.00000 0.01188 0.01216 -0.07494 D84 3.02072 0.00029 0.00000 0.02876 0.02875 3.04947 D85 0.03086 0.00041 0.00000 -0.00232 -0.00271 0.02815 D86 -3.09849 0.00031 0.00000 -0.00702 -0.00761 -3.10610 Item Value Threshold Converged? Maximum Force 0.017445 0.000450 NO RMS Force 0.002902 0.000300 NO Maximum Displacement 0.303696 0.001800 NO RMS Displacement 0.068924 0.001200 NO Predicted change in Energy=-4.407599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.200433 -0.475341 -0.524820 2 1 0 -0.439031 -0.457997 -1.625980 3 6 0 0.805305 0.627207 -0.214112 4 1 0 1.311527 0.951208 -1.165724 5 6 0 -1.512867 -0.273064 0.193092 6 1 0 -2.188478 -1.128957 0.347581 7 6 0 0.192126 1.830701 0.414477 8 1 0 0.903987 2.627323 0.688393 9 6 0 -1.174780 2.105634 0.257679 10 6 0 -2.058286 1.024352 0.183597 11 6 0 -0.814373 -0.192947 2.224675 12 6 0 -0.150132 1.036147 2.425089 13 1 0 -1.571184 3.127132 0.356230 14 1 0 -3.140559 1.190446 0.263525 15 6 0 1.277417 0.727055 2.680737 16 6 0 0.242317 -1.242779 2.256866 17 8 0 1.490738 -0.648443 2.511541 18 8 0 2.254936 1.375230 3.009460 19 8 0 0.254814 -2.454225 2.123882 20 1 0 1.619817 0.224590 0.450772 21 1 0 0.230735 -1.485574 -0.292545 22 1 0 -1.837958 -0.437228 2.517475 23 1 0 -0.605862 1.966096 2.766920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126847 0.000000 3 C 1.524356 2.172421 0.000000 4 H 2.175275 2.293937 1.125523 0.000000 5 C 1.509568 2.120459 2.519965 3.364881 0.000000 6 H 2.267293 2.721341 3.516013 4.343640 1.101304 7 C 2.520756 3.130489 1.489802 2.126876 2.716954 8 H 3.509723 4.084021 2.196524 2.532430 3.807723 9 C 2.867592 3.265226 2.515764 3.088769 2.403472 10 C 2.490492 2.844980 2.918227 3.630655 1.407431 11 C 2.831324 3.877974 3.040345 4.162133 2.149800 12 C 3.314980 4.327481 2.836455 3.877834 2.924533 13 H 3.953861 4.250185 3.496086 3.919313 3.404607 14 H 3.469967 3.685899 4.014377 4.681993 2.190024 15 C 3.728993 4.785223 2.934793 3.853137 3.869664 16 C 2.919378 4.019529 3.149530 4.203678 2.877530 17 O 3.479872 4.569394 3.086468 4.014134 3.812841 18 O 4.684504 5.666170 3.612808 4.301391 4.984489 19 O 3.337492 4.304395 3.906979 4.851301 3.407360 20 H 2.180595 3.002946 1.125878 1.798910 3.182415 21 H 1.122689 1.811781 2.190920 2.805077 2.178571 22 H 3.455214 4.373288 3.947332 5.041127 2.352741 23 H 4.118317 5.020122 3.559574 4.491332 3.530026 6 7 8 9 10 6 H 0.000000 7 C 3.798858 0.000000 8 H 4.877411 1.102898 0.000000 9 C 3.390906 1.403070 2.186080 0.000000 10 C 2.163465 2.401636 3.405789 1.398299 0.000000 11 C 2.507541 2.895688 3.642369 3.046710 2.682375 12 C 3.627474 2.188839 2.580528 2.625143 2.943718 13 H 4.300630 2.189381 2.546883 1.100139 2.165353 14 H 2.508616 3.396984 4.313176 2.168384 1.097858 15 C 4.571742 2.744417 2.778472 3.712810 4.177440 16 C 3.093071 3.583740 4.227956 4.149311 3.838111 17 O 4.295375 3.497173 3.794573 4.446326 4.562141 18 O 5.753301 3.346127 2.963132 4.457436 5.168413 19 O 3.298675 4.613738 5.320168 5.130182 4.606043 20 H 4.043000 2.149235 2.518334 3.374224 3.773519 21 H 2.527752 3.391025 4.281523 3.895510 3.430169 22 H 2.304299 3.699640 4.500586 3.465924 2.762561 23 H 4.235236 2.487790 2.652761 2.576709 3.109658 11 12 13 14 15 11 C 0.000000 12 C 1.411402 0.000000 13 H 3.884170 3.266770 0.000000 14 H 3.342308 3.693077 2.494450 0.000000 15 C 2.330232 1.482831 4.390698 5.057287 0.000000 16 C 1.489892 2.318581 5.098757 4.619290 2.265247 17 O 2.367131 2.353247 5.317489 5.466626 1.402187 18 O 3.534929 2.498163 4.974734 6.056869 1.218086 19 O 2.503337 3.526670 6.132732 5.317246 3.387675 20 H 3.040782 2.772954 4.314647 4.860980 2.311375 21 H 3.016544 3.726885 4.994485 4.340037 3.851192 22 H 1.092305 2.242348 4.176937 3.070241 3.329830 23 H 2.235838 1.090570 2.844516 3.645998 2.255967 16 17 18 19 20 16 C 0.000000 17 O 1.405934 0.000000 18 O 3.386887 2.219724 0.000000 19 O 1.218787 2.222304 4.410154 0.000000 20 H 2.704192 2.241788 2.876496 3.440723 0.000000 21 H 2.560973 3.186109 4.815062 2.603456 2.325238 22 H 2.245968 3.335396 4.503202 2.933068 4.082337 23 H 3.358041 3.361066 2.931231 4.549010 3.653906 21 22 23 21 H 0.000000 22 H 3.643451 0.000000 23 H 4.687670 2.712240 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.216184 -0.990261 1.254371 2 1 0 2.140198 -1.189776 1.867702 3 6 0 0.724042 0.424300 1.538051 4 1 0 1.170824 0.789371 2.504441 5 6 0 1.620105 -1.178264 -0.187953 6 1 0 1.659819 -2.192067 -0.616315 7 6 0 1.075954 1.401133 0.469657 8 1 0 0.695421 2.423894 0.629467 9 6 0 2.147284 1.156818 -0.402792 10 6 0 2.403915 -0.166705 -0.773830 11 6 0 -0.212154 -0.615221 -1.161325 12 6 0 -0.367999 0.783514 -1.054996 13 1 0 2.669582 1.977546 -0.916520 14 1 0 3.093081 -0.383637 -1.600439 15 6 0 -1.558071 1.029269 -0.205218 16 6 0 -1.255638 -1.214360 -0.282718 17 8 0 -2.031736 -0.192969 0.292680 18 8 0 -2.195207 2.014209 0.122934 19 8 0 -1.572187 -2.350600 0.024200 20 1 0 -0.391030 0.416526 1.693470 21 1 0 0.445266 -1.748739 1.555746 22 1 0 0.155611 -1.167052 -2.029289 23 1 0 -0.007479 1.527472 -1.766258 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2345569 0.8843984 0.6799139 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.5523942240 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.012631 0.005375 -0.008345 Ang= -1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.459668223386E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013410167 0.002762906 0.006194147 2 1 0.001182508 -0.001127507 0.000698393 3 6 -0.002668864 -0.001699532 -0.001519073 4 1 -0.001071330 -0.000225212 -0.000289033 5 6 0.006667663 0.011459135 -0.002765101 6 1 0.004013004 -0.002268351 -0.004347413 7 6 -0.008495915 0.002057152 0.001131762 8 1 -0.001667336 0.000947169 -0.000195533 9 6 0.004915843 -0.006125030 0.000869016 10 6 0.009262800 -0.005520984 -0.000432770 11 6 -0.000263187 0.000964609 -0.002416799 12 6 -0.001764168 0.000904932 -0.004263176 13 1 0.002099142 -0.000145378 0.000595848 14 1 -0.000444844 -0.001003482 0.000101086 15 6 -0.001426266 0.005094352 0.003308561 16 6 -0.003802072 -0.003612194 0.000269864 17 8 0.001685386 -0.005862119 0.002938199 18 8 0.005729502 0.006159480 0.000813854 19 8 -0.001203441 -0.005521312 -0.000945756 20 1 0.000828184 0.000022177 -0.004068558 21 1 -0.000429426 0.001701026 0.001082713 22 1 -0.000253736 0.000827355 0.001855902 23 1 0.000516720 0.000210808 0.001383867 ------------------------------------------------------------------- Cartesian Forces: Max 0.013410167 RMS 0.003818202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014645020 RMS 0.002527575 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 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 --- -0.07694 0.00013 0.00392 0.00939 0.01195 Eigenvalues --- 0.01523 0.01588 0.01761 0.02338 0.02604 Eigenvalues --- 0.02763 0.03013 0.03406 0.03703 0.03727 Eigenvalues --- 0.03825 0.03889 0.04034 0.04279 0.04613 Eigenvalues --- 0.05205 0.05426 0.05618 0.06302 0.06739 Eigenvalues --- 0.07123 0.07983 0.08837 0.09143 0.09852 Eigenvalues --- 0.10312 0.10578 0.11387 0.11711 0.13190 Eigenvalues --- 0.13894 0.14578 0.17013 0.18790 0.23645 Eigenvalues --- 0.26118 0.32461 0.36723 0.37263 0.38781 Eigenvalues --- 0.39483 0.40176 0.40354 0.40600 0.41832 Eigenvalues --- 0.42350 0.42458 0.44512 0.45305 0.46736 Eigenvalues --- 0.50923 0.55956 0.78275 0.93963 0.95246 Eigenvalues --- 0.97488 1.44494 1.48180 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 -0.54898 -0.53321 -0.16594 0.16210 -0.15116 D67 D76 D82 D44 D29 1 0.14720 0.13494 -0.13042 0.12808 -0.12794 RFO step: Lambda0=1.760674783D-05 Lambda=-5.27903166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04930009 RMS(Int)= 0.00100557 Iteration 2 RMS(Cart)= 0.00129901 RMS(Int)= 0.00019602 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00019602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12943 -0.00095 0.00000 0.00048 0.00048 2.12991 R2 2.88062 -0.00271 0.00000 -0.00510 -0.00512 2.87549 R3 2.85267 -0.01465 0.00000 -0.04188 -0.04195 2.81072 R4 2.12157 -0.00147 0.00000 0.00020 0.00020 2.12178 R5 2.12693 -0.00030 0.00000 -0.00058 -0.00058 2.12635 R6 2.81532 0.00058 0.00000 -0.00037 -0.00036 2.81496 R7 2.12760 -0.00181 0.00000 -0.00314 -0.00314 2.12446 R8 2.08116 -0.00131 0.00000 0.00205 0.00205 2.08321 R9 2.65966 -0.01077 0.00000 -0.02313 -0.02302 2.63663 R10 4.06253 0.00114 0.00000 -0.00427 -0.00443 4.05810 R11 2.08418 -0.00044 0.00000 -0.00124 -0.00124 2.08294 R12 2.65142 -0.01163 0.00000 -0.01975 -0.01965 2.63177 R13 4.13631 0.00097 0.00000 0.02462 0.02467 4.16098 R14 2.64240 -0.00512 0.00000 -0.00585 -0.00562 2.63679 R15 2.07896 -0.00084 0.00000 -0.00001 -0.00001 2.07895 R16 2.07465 0.00029 0.00000 0.00234 0.00234 2.07699 R17 2.66716 0.00274 0.00000 -0.00143 -0.00155 2.66561 R18 2.81549 0.00251 0.00000 0.00047 0.00047 2.81595 R19 2.06416 0.00055 0.00000 0.00301 0.00301 2.06717 R20 2.80215 0.00311 0.00000 0.00100 0.00103 2.80317 R21 2.06088 0.00040 0.00000 0.00225 0.00225 2.06313 R22 2.64975 0.00923 0.00000 0.02188 0.02184 2.67159 R23 2.30185 0.00810 0.00000 0.00452 0.00452 2.30637 R24 2.65683 0.00493 0.00000 0.00516 0.00511 2.66194 R25 2.30317 0.00558 0.00000 0.00350 0.00350 2.30667 A1 1.90472 -0.00087 0.00000 -0.00643 -0.00634 1.89838 A2 1.85311 -0.00049 0.00000 0.00560 0.00572 1.85884 A3 1.87271 0.00028 0.00000 -0.00814 -0.00828 1.86442 A4 1.96034 0.00176 0.00000 0.01440 0.01382 1.97416 A5 1.93401 -0.00050 0.00000 -0.00728 -0.00719 1.92682 A6 1.93486 -0.00026 0.00000 0.00117 0.00143 1.93630 A7 1.90988 0.00040 0.00000 0.00270 0.00280 1.91268 A8 1.98093 -0.00235 0.00000 -0.00697 -0.00743 1.97350 A9 1.91669 0.00014 0.00000 -0.00096 -0.00075 1.91593 A10 1.88526 0.00103 0.00000 0.00447 0.00466 1.88992 A11 1.85132 -0.00102 0.00000 -0.00605 -0.00613 1.84519 A12 1.91502 0.00188 0.00000 0.00691 0.00700 1.92202 A13 2.08970 -0.00254 0.00000 -0.06010 -0.06011 2.02958 A14 2.04568 -0.00008 0.00000 0.01750 0.01739 2.06307 A15 1.74359 0.00414 0.00000 0.01679 0.01691 1.76050 A16 2.07103 0.00186 0.00000 0.03327 0.03328 2.10431 A17 1.66666 -0.00068 0.00000 0.02335 0.02401 1.69068 A18 1.66889 -0.00155 0.00000 -0.01635 -0.01669 1.65219 A19 2.00713 0.00201 0.00000 0.01355 0.01359 2.02073 A20 2.10844 -0.00197 0.00000 -0.00250 -0.00269 2.10576 A21 1.73016 0.00280 0.00000 0.00815 0.00810 1.73826 A22 2.11184 -0.00038 0.00000 -0.01123 -0.01109 2.10075 A23 1.70619 -0.00064 0.00000 0.00318 0.00312 1.70932 A24 1.59225 -0.00127 0.00000 -0.01121 -0.01128 1.58097 A25 2.06003 0.00058 0.00000 0.00569 0.00547 2.06550 A26 2.12113 -0.00236 0.00000 -0.01833 -0.01821 2.10291 A27 2.08873 0.00189 0.00000 0.01123 0.01128 2.10001 A28 2.05740 0.00179 0.00000 -0.00384 -0.00410 2.05329 A29 2.11882 -0.00201 0.00000 -0.00806 -0.00805 2.11077 A30 2.09674 0.00029 0.00000 0.00894 0.00894 2.10568 A31 1.89605 -0.00199 0.00000 -0.00611 -0.00676 1.88930 A32 1.79733 0.00122 0.00000 0.00903 0.00938 1.80670 A33 1.51127 0.00098 0.00000 0.02711 0.02751 1.53879 A34 1.85122 0.00250 0.00000 0.00572 0.00576 1.85699 A35 2.21143 -0.00056 0.00000 -0.01177 -0.01187 2.19956 A36 2.09583 -0.00224 0.00000 -0.01133 -0.01182 2.08401 A37 1.83306 -0.00130 0.00000 0.01004 0.00929 1.84235 A38 1.65439 0.00307 0.00000 0.03501 0.03508 1.68947 A39 1.61453 -0.00076 0.00000 -0.01923 -0.01889 1.59565 A40 1.87134 0.00081 0.00000 0.00702 0.00668 1.87802 A41 2.20237 0.00058 0.00000 -0.00347 -0.00348 2.19889 A42 2.12470 -0.00177 0.00000 -0.01302 -0.01290 2.11180 A43 1.90725 -0.00242 0.00000 -0.00931 -0.00945 1.89780 A44 2.35773 -0.00102 0.00000 -0.00135 -0.00132 2.35641 A45 2.01803 0.00344 0.00000 0.01089 0.01092 2.02895 A46 1.91327 -0.00204 0.00000 -0.00495 -0.00510 1.90818 A47 2.35365 -0.00048 0.00000 -0.00294 -0.00288 2.35078 A48 2.01623 0.00251 0.00000 0.00788 0.00795 2.02418 A49 1.87701 0.00120 0.00000 0.00536 0.00510 1.88211 D1 -0.32465 0.00065 0.00000 0.06574 0.06571 -0.25894 D2 1.78248 0.00069 0.00000 0.06873 0.06869 1.85117 D3 -2.35012 0.00157 0.00000 0.07203 0.07193 -2.27819 D4 -2.37476 0.00075 0.00000 0.05424 0.05433 -2.32042 D5 -0.26762 0.00078 0.00000 0.05723 0.05731 -0.21031 D6 1.88296 0.00167 0.00000 0.06053 0.06055 1.94351 D7 1.73379 0.00016 0.00000 0.04751 0.04764 1.78143 D8 -2.44226 0.00020 0.00000 0.05049 0.05061 -2.39164 D9 -0.29168 0.00108 0.00000 0.05379 0.05386 -0.23782 D10 1.42761 -0.00129 0.00000 -0.06436 -0.06396 1.36365 D11 -1.29789 0.00021 0.00000 -0.04887 -0.04906 -1.34696 D12 -3.07160 -0.00029 0.00000 -0.04428 -0.04438 -3.11598 D13 -2.77501 -0.00167 0.00000 -0.06056 -0.06014 -2.83515 D14 0.78267 -0.00016 0.00000 -0.04506 -0.04525 0.73743 D15 -0.99103 -0.00067 0.00000 -0.04048 -0.04057 -1.03159 D16 -0.60085 -0.00121 0.00000 -0.05848 -0.05812 -0.65896 D17 2.95684 0.00029 0.00000 -0.04299 -0.04322 2.91362 D18 1.18314 -0.00021 0.00000 -0.03841 -0.03854 1.14460 D19 3.09907 0.00022 0.00000 -0.03006 -0.02996 3.06910 D20 -0.39171 -0.00082 0.00000 -0.03274 -0.03262 -0.42433 D21 1.30051 -0.00105 0.00000 -0.04158 -0.04164 1.25887 D22 -1.06316 -0.00006 0.00000 -0.02798 -0.02795 -1.09111 D23 1.72924 -0.00110 0.00000 -0.03066 -0.03061 1.69864 D24 -2.86172 -0.00133 0.00000 -0.03950 -0.03962 -2.90135 D25 0.94757 0.00029 0.00000 -0.02905 -0.02893 0.91864 D26 -2.54321 -0.00075 0.00000 -0.03173 -0.03159 -2.57479 D27 -0.85099 -0.00098 0.00000 -0.04057 -0.04061 -0.89159 D28 -0.63188 -0.00140 0.00000 0.00757 0.00750 -0.62439 D29 2.66279 -0.00195 0.00000 0.02882 0.02876 2.69155 D30 2.92122 0.00116 0.00000 0.04579 0.04605 2.96727 D31 -0.06729 0.00061 0.00000 0.06704 0.06731 0.00002 D32 1.18628 0.00248 0.00000 0.02182 0.02153 1.20781 D33 -1.80222 0.00193 0.00000 0.04306 0.04279 -1.75944 D34 1.26627 0.00037 0.00000 -0.04418 -0.04442 1.22185 D35 -0.69159 -0.00223 0.00000 -0.05239 -0.05254 -0.74413 D36 -2.78779 -0.00023 0.00000 -0.04761 -0.04788 -2.83567 D37 -2.89630 -0.00154 0.00000 -0.09675 -0.09661 -2.99291 D38 1.42903 -0.00414 0.00000 -0.10496 -0.10473 1.32430 D39 -0.66717 -0.00214 0.00000 -0.10018 -0.10007 -0.76725 D40 -0.80925 -0.00002 0.00000 -0.06167 -0.06160 -0.87085 D41 -2.76710 -0.00262 0.00000 -0.06988 -0.06972 -2.83683 D42 1.41988 -0.00062 0.00000 -0.06510 -0.06506 1.35482 D43 0.59553 -0.00038 0.00000 -0.00773 -0.00765 0.58788 D44 -2.72120 0.00058 0.00000 -0.01571 -0.01563 -2.73684 D45 -2.91620 -0.00104 0.00000 -0.00551 -0.00543 -2.92163 D46 0.05025 -0.00007 0.00000 -0.01349 -0.01341 0.03685 D47 -1.17417 -0.00261 0.00000 -0.01007 -0.00990 -1.18406 D48 1.79229 -0.00165 0.00000 -0.01805 -0.01788 1.77441 D49 -0.87555 0.00154 0.00000 -0.04037 -0.04038 -0.91594 D50 1.03164 0.00312 0.00000 -0.02018 -0.01991 1.01173 D51 -3.11976 0.00156 0.00000 -0.03209 -0.03198 3.13145 D52 -2.91748 -0.00104 0.00000 -0.05717 -0.05730 -2.97479 D53 -1.01029 0.00053 0.00000 -0.03697 -0.03683 -1.04712 D54 1.12150 -0.00103 0.00000 -0.04889 -0.04890 1.07260 D55 1.24474 -0.00037 0.00000 -0.04418 -0.04445 1.20029 D56 -3.13125 0.00120 0.00000 -0.02398 -0.02398 3.12796 D57 -0.99946 -0.00036 0.00000 -0.03590 -0.03604 -1.03551 D58 -0.06298 0.00018 0.00000 0.01566 0.01581 -0.04717 D59 2.92754 0.00051 0.00000 -0.00683 -0.00693 2.92061 D60 -3.03279 -0.00033 0.00000 0.02654 0.02683 -3.00596 D61 -0.04227 0.00001 0.00000 0.00405 0.00409 -0.03818 D62 -0.25060 0.00116 0.00000 0.05814 0.05824 -0.19237 D63 -1.99600 -0.00200 0.00000 0.01381 0.01381 -1.98218 D64 1.57543 -0.00066 0.00000 0.03934 0.03927 1.61469 D65 1.67114 0.00285 0.00000 0.06846 0.06867 1.73981 D66 -0.07425 -0.00031 0.00000 0.02413 0.02424 -0.05001 D67 -2.78601 0.00104 0.00000 0.04966 0.04970 -2.73632 D68 -1.99539 0.00173 0.00000 0.03252 0.03279 -1.96260 D69 2.54240 -0.00143 0.00000 -0.01181 -0.01164 2.53077 D70 -0.16936 -0.00008 0.00000 0.01372 0.01382 -0.15554 D71 2.02174 0.00006 0.00000 -0.00373 -0.00403 2.01771 D72 -1.12920 -0.00073 0.00000 -0.00601 -0.00633 -1.13553 D73 0.03107 0.00081 0.00000 -0.00292 -0.00273 0.02835 D74 -3.11987 0.00001 0.00000 -0.00519 -0.00503 -3.12489 D75 -2.62764 0.00136 0.00000 0.03077 0.03081 -2.59683 D76 0.50460 0.00057 0.00000 0.02850 0.02851 0.53312 D77 -1.77842 -0.00049 0.00000 -0.06371 -0.06339 -1.84181 D78 1.38512 -0.00025 0.00000 -0.07795 -0.07780 1.30732 D79 0.09535 -0.00065 0.00000 -0.03945 -0.03934 0.05601 D80 -3.02430 -0.00041 0.00000 -0.05369 -0.05374 -3.07804 D81 2.83037 -0.00126 0.00000 -0.06105 -0.06080 2.76957 D82 -0.28928 -0.00102 0.00000 -0.07529 -0.07520 -0.36448 D83 -0.07494 0.00108 0.00000 0.03721 0.03724 -0.03769 D84 3.04947 0.00085 0.00000 0.04824 0.04848 3.09795 D85 0.02815 -0.00113 0.00000 -0.02140 -0.02161 0.00654 D86 -3.10610 -0.00050 0.00000 -0.01956 -0.01974 -3.12584 Item Value Threshold Converged? Maximum Force 0.014645 0.000450 NO RMS Force 0.002528 0.000300 NO Maximum Displacement 0.200354 0.001800 NO RMS Displacement 0.049452 0.001200 NO Predicted change in Energy=-3.159146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.182608 -0.457033 -0.520606 2 1 0 -0.415083 -0.488421 -1.623026 3 6 0 0.805755 0.670318 -0.260567 4 1 0 1.260129 1.005640 -1.233817 5 6 0 -1.481076 -0.268218 0.179817 6 1 0 -2.115617 -1.163898 0.281651 7 6 0 0.182549 1.853134 0.396321 8 1 0 0.872253 2.668158 0.670158 9 6 0 -1.182346 2.098867 0.268983 10 6 0 -2.047214 1.006988 0.186873 11 6 0 -0.829501 -0.181301 2.224189 12 6 0 -0.131144 1.029467 2.414119 13 1 0 -1.581780 3.114704 0.406178 14 1 0 -3.132649 1.142761 0.293705 15 6 0 1.286912 0.691187 2.688140 16 6 0 0.184081 -1.269983 2.313276 17 8 0 1.447020 -0.709900 2.588147 18 8 0 2.287302 1.329906 2.972427 19 8 0 0.148791 -2.486008 2.213270 20 1 0 1.662189 0.289643 0.360297 21 1 0 0.275372 -1.447640 -0.256738 22 1 0 -1.861785 -0.382626 2.524981 23 1 0 -0.561774 1.970820 2.761034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127102 0.000000 3 C 1.521644 2.165505 0.000000 4 H 2.174758 2.278165 1.125217 0.000000 5 C 1.487368 2.105961 2.510853 3.336957 0.000000 6 H 2.209027 2.641189 3.491814 4.289429 1.102386 7 C 2.512164 3.149254 1.489611 2.129971 2.704562 8 H 3.506775 4.108518 2.205003 2.557252 3.794851 9 C 2.855793 3.295822 2.504739 3.069077 2.387526 10 C 2.473993 2.859341 2.907401 3.599567 1.395247 11 C 2.833444 3.881640 3.094080 4.211080 2.147455 12 C 3.290128 4.322400 2.856696 3.904311 2.915202 13 H 3.946381 4.296669 3.481365 3.900537 3.391983 14 H 3.453287 3.704022 4.005178 4.652808 2.175208 15 C 3.711328 4.782720 2.987779 3.934635 3.856669 16 C 2.970899 4.057624 3.282669 4.349507 2.885814 17 O 3.519087 4.609822 3.229767 4.193497 3.816920 18 O 4.636258 5.632707 3.616945 4.341973 4.955133 19 O 3.420620 4.361820 4.063725 5.030814 3.421985 20 H 2.176417 2.975569 1.124218 1.793183 3.197483 21 H 1.122797 1.806536 2.183361 2.818335 2.160260 22 H 3.478617 4.394326 3.997967 5.079586 2.378618 23 H 4.099684 5.028854 3.562516 4.495525 3.538515 6 7 8 9 10 6 H 0.000000 7 C 3.794364 0.000000 8 H 4.874727 1.102244 0.000000 9 C 3.393640 1.392673 2.169426 0.000000 10 C 2.174030 2.394092 3.393573 1.395327 0.000000 11 C 2.528448 2.916208 3.664751 3.024317 2.654339 12 C 3.646424 2.201894 2.594901 2.617298 2.938104 13 H 4.313575 2.168990 2.508260 1.100135 2.169606 14 H 2.520947 3.392005 4.302068 2.172195 1.099098 15 C 4.561770 2.796815 2.855278 3.732441 4.180008 16 C 3.070402 3.664503 4.322312 4.170780 3.832084 17 O 4.268305 3.601684 3.926871 4.492355 4.574220 18 O 5.731059 3.367503 3.015580 4.465240 5.162521 19 O 3.256789 4.704316 5.428629 5.154925 4.596710 20 H 4.048554 2.152937 2.525341 3.372389 3.782107 21 H 2.467226 3.366037 4.260891 3.870275 3.408283 22 H 2.389006 3.702583 4.496956 3.421837 2.726199 23 H 4.288150 2.481881 2.629539 2.571347 3.124390 11 12 13 14 15 11 C 0.000000 12 C 1.410579 0.000000 13 H 3.838585 3.237960 0.000000 14 H 3.283961 3.676687 2.511255 0.000000 15 C 2.335742 1.483376 4.394335 5.046757 0.000000 16 C 1.490139 2.323146 5.097134 4.571729 2.280997 17 O 2.365254 2.355055 5.344363 5.447034 1.413746 18 O 3.543736 2.500170 4.974026 6.048673 1.220476 19 O 2.503767 3.532317 6.134202 5.255525 3.408135 20 H 3.147126 2.825166 4.301908 4.870598 2.391845 21 H 2.996558 3.665349 4.970257 4.315991 3.777578 22 H 1.093900 2.236385 4.098664 2.986720 3.330764 23 H 2.234168 1.091760 2.809667 3.658250 2.249537 16 17 18 19 20 16 C 0.000000 17 O 1.408638 0.000000 18 O 3.408438 2.239320 0.000000 19 O 1.220640 2.231701 4.439679 0.000000 20 H 2.903681 2.451265 2.880301 3.664440 0.000000 21 H 2.577764 3.163919 4.710640 2.682381 2.306977 22 H 2.240042 3.325550 4.510864 2.926396 4.190012 23 H 3.355532 3.354311 2.927916 4.546236 3.679118 21 22 23 21 H 0.000000 22 H 3.666014 0.000000 23 H 4.636122 2.698974 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196560 -0.943790 1.294468 2 1 0 2.103516 -1.195432 1.914520 3 6 0 0.829657 0.513624 1.532650 4 1 0 1.364562 0.892701 2.447138 5 6 0 1.558285 -1.231217 -0.119323 6 1 0 1.540928 -2.291125 -0.421894 7 6 0 1.179153 1.398451 0.386406 8 1 0 0.868382 2.451676 0.481701 9 6 0 2.186028 1.039567 -0.506310 10 6 0 2.365681 -0.314132 -0.792953 11 6 0 -0.246551 -0.647217 -1.125838 12 6 0 -0.357656 0.757153 -1.054181 13 1 0 2.705161 1.806649 -1.099928 14 1 0 2.997631 -0.629419 -1.635123 15 6 0 -1.534281 1.071431 -0.207313 16 6 0 -1.324061 -1.199313 -0.257117 17 8 0 -2.076574 -0.138364 0.283598 18 8 0 -2.105487 2.095563 0.130976 19 8 0 -1.679875 -2.323096 0.059851 20 1 0 -0.267157 0.596650 1.764970 21 1 0 0.368322 -1.617651 1.641751 22 1 0 0.092259 -1.222416 -1.992425 23 1 0 0.004992 1.468207 -1.799049 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2238426 0.8755307 0.6728143 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 470.3491017324 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 0.019011 -0.007356 0.019330 Ang= 3.22 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) = -0.487784259842E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002060088 -0.000348091 -0.002027010 2 1 0.000742315 -0.001174180 -0.000275595 3 6 0.000045428 -0.000355902 0.001184033 4 1 -0.001254347 0.000436686 -0.000374507 5 6 -0.002164064 -0.001943148 -0.000298387 6 1 0.000117075 0.000104502 -0.000441077 7 6 0.000903669 0.001010889 0.000187782 8 1 0.000071989 0.000068349 0.000191054 9 6 0.000116615 0.002690298 0.000893416 10 6 -0.001485569 -0.001233532 0.000962500 11 6 0.000582272 0.001223140 0.001949732 12 6 -0.001258451 0.000487333 -0.001386082 13 1 -0.000017598 -0.000049751 -0.000015277 14 1 -0.000048112 0.000244872 -0.000587984 15 6 0.000724904 -0.002555484 -0.000513035 16 6 0.000330244 -0.001837042 -0.000408981 17 8 0.000148656 0.002426956 0.000933281 18 8 -0.000330158 -0.000780639 -0.000638257 19 8 -0.000099431 -0.000008077 -0.000247603 20 1 0.000629863 0.000096788 -0.000079270 21 1 -0.000023403 0.000538400 0.001247979 22 1 -0.000248637 0.000886947 -0.000491755 23 1 0.000456653 0.000070684 0.000235044 ------------------------------------------------------------------- Cartesian Forces: Max 0.002690298 RMS 0.001004816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601533 RMS 0.000532446 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 17 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 --- -0.07678 -0.00224 0.00401 0.01034 0.01135 Eigenvalues --- 0.01464 0.01593 0.01768 0.02383 0.02704 Eigenvalues --- 0.02763 0.03029 0.03415 0.03703 0.03737 Eigenvalues --- 0.03843 0.03947 0.04027 0.04284 0.04613 Eigenvalues --- 0.05214 0.05453 0.05672 0.06307 0.06758 Eigenvalues --- 0.07131 0.07984 0.08861 0.09148 0.09860 Eigenvalues --- 0.10409 0.10664 0.11388 0.11695 0.13192 Eigenvalues --- 0.14014 0.14590 0.17175 0.18773 0.23641 Eigenvalues --- 0.26151 0.32650 0.36775 0.37299 0.38792 Eigenvalues --- 0.39490 0.40175 0.40361 0.40602 0.41852 Eigenvalues --- 0.42351 0.42462 0.44525 0.45347 0.46757 Eigenvalues --- 0.50984 0.56116 0.78499 0.94074 0.95262 Eigenvalues --- 0.97512 1.44567 1.48265 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 0.54880 0.53408 0.16660 -0.16224 0.15318 D67 D76 D75 D29 D82 1 -0.14513 -0.13756 -0.12961 0.12826 0.12622 RFO step: Lambda0=6.910625655D-06 Lambda=-4.43614461D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11137699 RMS(Int)= 0.00579739 Iteration 2 RMS(Cart)= 0.00686187 RMS(Int)= 0.00138055 Iteration 3 RMS(Cart)= 0.00003345 RMS(Int)= 0.00138019 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00138019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12991 0.00015 0.00000 -0.00221 -0.00221 2.12770 R2 2.87549 0.00034 0.00000 -0.00243 -0.00300 2.87249 R3 2.81072 0.00234 0.00000 0.03132 0.03157 2.84229 R4 2.12178 -0.00019 0.00000 0.00069 0.00069 2.12247 R5 2.12635 -0.00005 0.00000 0.00200 0.00200 2.12836 R6 2.81496 0.00031 0.00000 0.00022 -0.00050 2.81446 R7 2.12446 0.00040 0.00000 0.00374 0.00374 2.12821 R8 2.08321 -0.00019 0.00000 -0.00323 -0.00323 2.07998 R9 2.63663 0.00147 0.00000 0.01409 0.01394 2.65058 R10 4.05810 0.00041 0.00000 0.04806 0.04793 4.10603 R11 2.08294 0.00014 0.00000 0.00215 0.00215 2.08509 R12 2.63177 0.00101 0.00000 0.01331 0.01423 2.64600 R13 4.16098 -0.00059 0.00000 -0.11401 -0.11406 4.04692 R14 2.63679 0.00260 0.00000 0.01728 0.01810 2.65489 R15 2.07895 -0.00004 0.00000 -0.00176 -0.00176 2.07720 R16 2.07699 0.00002 0.00000 0.00103 0.00103 2.07803 R17 2.66561 -0.00039 0.00000 -0.00110 -0.00145 2.66416 R18 2.81595 0.00107 0.00000 0.00377 0.00363 2.81958 R19 2.06717 -0.00006 0.00000 -0.00325 -0.00325 2.06392 R20 2.80317 0.00081 0.00000 0.01696 0.01702 2.82019 R21 2.06313 -0.00004 0.00000 -0.00005 -0.00005 2.06307 R22 2.67159 -0.00193 0.00000 -0.02932 -0.02915 2.64245 R23 2.30637 -0.00083 0.00000 -0.00076 -0.00076 2.30560 R24 2.66194 0.00019 0.00000 0.01200 0.01206 2.67400 R25 2.30667 0.00003 0.00000 -0.00173 -0.00173 2.30495 A1 1.89838 0.00012 0.00000 0.00877 0.01123 1.90961 A2 1.85884 0.00057 0.00000 0.02274 0.02354 1.88237 A3 1.86442 -0.00015 0.00000 -0.00800 -0.00845 1.85598 A4 1.97416 -0.00079 0.00000 -0.00086 -0.00490 1.96926 A5 1.92682 0.00022 0.00000 -0.00338 -0.00381 1.92301 A6 1.93630 0.00007 0.00000 -0.01813 -0.01660 1.91970 A7 1.91268 -0.00061 0.00000 -0.01484 -0.01216 1.90052 A8 1.97350 0.00133 0.00000 0.03198 0.02740 2.00090 A9 1.91593 -0.00016 0.00000 0.00273 0.00311 1.91904 A10 1.88992 -0.00041 0.00000 -0.02360 -0.02192 1.86800 A11 1.84519 0.00045 0.00000 0.01779 0.01694 1.86213 A12 1.92202 -0.00067 0.00000 -0.01545 -0.01440 1.90762 A13 2.02958 0.00015 0.00000 0.00601 0.00592 2.03550 A14 2.06307 0.00014 0.00000 0.02021 0.01838 2.08145 A15 1.76050 -0.00071 0.00000 -0.03727 -0.03843 1.72206 A16 2.10431 -0.00011 0.00000 -0.00237 -0.00204 2.10227 A17 1.69068 0.00040 0.00000 0.01109 0.01307 1.70374 A18 1.65219 -0.00011 0.00000 -0.02886 -0.02944 1.62276 A19 2.02073 -0.00016 0.00000 -0.02367 -0.02327 1.99746 A20 2.10576 0.00021 0.00000 -0.01231 -0.01305 2.09271 A21 1.73826 -0.00094 0.00000 -0.00298 -0.00481 1.73345 A22 2.10075 0.00005 0.00000 0.01579 0.01451 2.11525 A23 1.70932 0.00033 0.00000 0.01772 0.01930 1.72862 A24 1.58097 0.00033 0.00000 0.04286 0.04214 1.62311 A25 2.06550 -0.00067 0.00000 -0.01229 -0.01294 2.05257 A26 2.10291 0.00040 0.00000 0.01383 0.01413 2.11705 A27 2.10001 0.00030 0.00000 -0.00225 -0.00193 2.09808 A28 2.05329 0.00022 0.00000 0.01855 0.01682 2.07011 A29 2.11077 0.00013 0.00000 -0.00269 -0.00184 2.10893 A30 2.10568 -0.00034 0.00000 -0.01445 -0.01359 2.09209 A31 1.88930 0.00021 0.00000 -0.00059 -0.00509 1.88420 A32 1.80670 -0.00074 0.00000 -0.07508 -0.07392 1.73278 A33 1.53879 0.00010 0.00000 0.01851 0.02148 1.56027 A34 1.85699 0.00031 0.00000 0.01614 0.01670 1.87369 A35 2.19956 -0.00021 0.00000 -0.00477 -0.00576 2.19380 A36 2.08401 0.00009 0.00000 0.01666 0.01601 2.10002 A37 1.84235 0.00066 0.00000 0.03860 0.03386 1.87621 A38 1.68947 -0.00013 0.00000 0.02971 0.03310 1.72257 A39 1.59565 -0.00044 0.00000 -0.02848 -0.02731 1.56834 A40 1.87802 -0.00074 0.00000 -0.02014 -0.02058 1.85744 A41 2.19889 0.00028 0.00000 -0.00105 -0.00048 2.19841 A42 2.11180 0.00046 0.00000 0.00576 0.00527 2.11707 A43 1.89780 0.00076 0.00000 0.01497 0.01491 1.91270 A44 2.35641 0.00016 0.00000 -0.00427 -0.00425 2.35216 A45 2.02895 -0.00092 0.00000 -0.01071 -0.01067 2.01828 A46 1.90818 -0.00059 0.00000 -0.01332 -0.01379 1.89439 A47 2.35078 0.00013 0.00000 0.00508 0.00513 2.35591 A48 2.02418 0.00045 0.00000 0.00853 0.00853 2.03271 A49 1.88211 0.00026 0.00000 0.00411 0.00407 1.88619 D1 -0.25894 0.00057 0.00000 0.22543 0.22555 -0.03338 D2 1.85117 0.00051 0.00000 0.20618 0.20698 2.05815 D3 -2.27819 0.00047 0.00000 0.21091 0.21036 -2.06782 D4 -2.32042 0.00026 0.00000 0.19173 0.19146 -2.12896 D5 -0.21031 0.00020 0.00000 0.17248 0.17289 -0.03742 D6 1.94351 0.00016 0.00000 0.17721 0.17627 2.11978 D7 1.78143 0.00059 0.00000 0.21899 0.21975 2.00118 D8 -2.39164 0.00053 0.00000 0.19975 0.20117 -2.19047 D9 -0.23782 0.00049 0.00000 0.20447 0.20456 -0.03326 D10 1.36365 -0.00028 0.00000 -0.11236 -0.11167 1.25198 D11 -1.34696 -0.00067 0.00000 -0.16782 -0.16813 -1.51509 D12 -3.11598 -0.00016 0.00000 -0.11823 -0.11604 3.05116 D13 -2.83515 -0.00021 0.00000 -0.08710 -0.08490 -2.92005 D14 0.73743 -0.00060 0.00000 -0.14256 -0.14135 0.59607 D15 -1.03159 -0.00009 0.00000 -0.09297 -0.08927 -1.12086 D16 -0.65896 -0.00047 0.00000 -0.10646 -0.10621 -0.76517 D17 2.91362 -0.00086 0.00000 -0.16192 -0.16266 2.75096 D18 1.14460 -0.00035 0.00000 -0.11233 -0.11058 1.03402 D19 3.06910 -0.00020 0.00000 -0.06113 -0.06330 3.00580 D20 -0.42433 0.00012 0.00000 -0.11906 -0.11980 -0.54414 D21 1.25887 -0.00003 0.00000 -0.07296 -0.07608 1.18279 D22 -1.09111 -0.00040 0.00000 -0.07574 -0.07673 -1.16784 D23 1.69864 -0.00008 0.00000 -0.13367 -0.13323 1.56540 D24 -2.90135 -0.00022 0.00000 -0.08757 -0.08951 -2.99085 D25 0.91864 -0.00045 0.00000 -0.07603 -0.07614 0.84251 D26 -2.57479 -0.00013 0.00000 -0.13397 -0.13264 -2.70744 D27 -0.89159 -0.00027 0.00000 -0.08787 -0.08892 -0.98051 D28 -0.62439 0.00025 0.00000 0.02222 0.02349 -0.60090 D29 2.69155 0.00022 0.00000 0.01449 0.01561 2.70716 D30 2.96727 -0.00023 0.00000 -0.03817 -0.03746 2.92981 D31 0.00002 -0.00026 0.00000 -0.04590 -0.04534 -0.04531 D32 1.20781 -0.00060 0.00000 -0.03297 -0.03442 1.17340 D33 -1.75944 -0.00063 0.00000 -0.04070 -0.04229 -1.80172 D34 1.22185 -0.00032 0.00000 -0.11352 -0.11247 1.10938 D35 -0.74413 -0.00041 0.00000 -0.09711 -0.09702 -0.84115 D36 -2.83567 -0.00046 0.00000 -0.11153 -0.11130 -2.94697 D37 -2.99291 -0.00022 0.00000 -0.11308 -0.11199 -3.10490 D38 1.32430 -0.00031 0.00000 -0.09666 -0.09655 1.22775 D39 -0.76725 -0.00036 0.00000 -0.11109 -0.11083 -0.87808 D40 -0.87085 -0.00029 0.00000 -0.11914 -0.11762 -0.98847 D41 -2.83683 -0.00038 0.00000 -0.10273 -0.10218 -2.93901 D42 1.35482 -0.00043 0.00000 -0.11716 -0.11646 1.23836 D43 0.58788 -0.00058 0.00000 0.00191 0.00077 0.58865 D44 -2.73684 -0.00036 0.00000 -0.00277 -0.00399 -2.74082 D45 -2.92163 -0.00029 0.00000 -0.06689 -0.06763 -2.98926 D46 0.03685 -0.00007 0.00000 -0.07157 -0.07239 -0.03554 D47 -1.18406 0.00029 0.00000 -0.01901 -0.01700 -1.20106 D48 1.77441 0.00051 0.00000 -0.02368 -0.02176 1.75265 D49 -0.91594 -0.00017 0.00000 -0.11734 -0.11742 -1.03336 D50 1.01173 -0.00085 0.00000 -0.11969 -0.11872 0.89301 D51 3.13145 -0.00047 0.00000 -0.11523 -0.11472 3.01673 D52 -2.97479 0.00014 0.00000 -0.09660 -0.09699 -3.07178 D53 -1.04712 -0.00054 0.00000 -0.09894 -0.09828 -1.14541 D54 1.07260 -0.00016 0.00000 -0.09449 -0.09429 0.97831 D55 1.20029 0.00000 0.00000 -0.12151 -0.12244 1.07785 D56 3.12796 -0.00068 0.00000 -0.12385 -0.12374 3.00422 D57 -1.03551 -0.00030 0.00000 -0.11940 -0.11974 -1.15525 D58 -0.04717 0.00025 0.00000 0.04209 0.04200 -0.00517 D59 2.92061 0.00033 0.00000 0.05101 0.05099 2.97160 D60 -3.00596 0.00002 0.00000 0.04501 0.04494 -2.96102 D61 -0.03818 0.00010 0.00000 0.05393 0.05393 0.01575 D62 -0.19237 0.00042 0.00000 0.14546 0.14719 -0.04517 D63 -1.98218 0.00057 0.00000 0.10476 0.10506 -1.87713 D64 1.61469 0.00050 0.00000 0.13882 0.13843 1.75312 D65 1.73981 -0.00019 0.00000 0.06703 0.06847 1.80828 D66 -0.05001 -0.00004 0.00000 0.02633 0.02633 -0.02368 D67 -2.73632 -0.00011 0.00000 0.06039 0.05970 -2.67661 D68 -1.96260 0.00021 0.00000 0.12366 0.12562 -1.83697 D69 2.53077 0.00036 0.00000 0.08297 0.08349 2.61425 D70 -0.15554 0.00030 0.00000 0.11703 0.11686 -0.03868 D71 2.01771 0.00020 0.00000 -0.04094 -0.04459 1.97312 D72 -1.13553 0.00019 0.00000 -0.00806 -0.01083 -1.14636 D73 0.02835 0.00017 0.00000 -0.01443 -0.01404 0.01430 D74 -3.12489 0.00015 0.00000 0.01844 0.01971 -3.10518 D75 -2.59683 -0.00008 0.00000 -0.05833 -0.05913 -2.65596 D76 0.53312 -0.00010 0.00000 -0.02546 -0.02537 0.50775 D77 -1.84181 -0.00053 0.00000 -0.07724 -0.07366 -1.91548 D78 1.30732 -0.00056 0.00000 -0.07487 -0.07181 1.23551 D79 0.05601 -0.00004 0.00000 -0.02929 -0.03005 0.02595 D80 -3.07804 -0.00006 0.00000 -0.02692 -0.02820 -3.10624 D81 2.76957 -0.00001 0.00000 -0.06296 -0.06287 2.70670 D82 -0.36448 -0.00004 0.00000 -0.06059 -0.06101 -0.42549 D83 -0.03769 0.00013 0.00000 0.01933 0.02066 -0.01703 D84 3.09795 0.00015 0.00000 0.01747 0.01921 3.11716 D85 0.00654 -0.00018 0.00000 -0.00334 -0.00445 0.00210 D86 -3.12584 -0.00017 0.00000 -0.02934 -0.03113 3.12622 Item Value Threshold Converged? Maximum Force 0.002602 0.000450 NO RMS Force 0.000532 0.000300 NO Maximum Displacement 0.443741 0.001800 NO RMS Displacement 0.111623 0.001200 NO Predicted change in Energy=-4.253117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087181 -0.461303 -0.447435 2 1 0 -0.222647 -0.659438 -1.547486 3 6 0 0.796408 0.761178 -0.259321 4 1 0 1.119502 1.136732 -1.270790 5 6 0 -1.451868 -0.294422 0.162497 6 1 0 -2.064903 -1.203772 0.256080 7 6 0 0.139538 1.900583 0.439563 8 1 0 0.818279 2.732249 0.694691 9 6 0 -1.238045 2.106516 0.296638 10 6 0 -2.054850 0.971968 0.157379 11 6 0 -0.860975 -0.129642 2.246925 12 6 0 -0.078067 1.034517 2.386036 13 1 0 -1.688338 3.094760 0.466527 14 1 0 -3.148617 1.075604 0.203757 15 6 0 1.327779 0.575995 2.587431 16 6 0 0.062036 -1.299097 2.328558 17 8 0 1.377714 -0.820407 2.533805 18 8 0 2.393472 1.135047 2.788276 19 8 0 -0.068831 -2.508596 2.240731 20 1 0 1.734528 0.475756 0.294562 21 1 0 0.414888 -1.371444 -0.021920 22 1 0 -1.908122 -0.232165 2.539885 23 1 0 -0.421923 1.995946 2.772424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125931 0.000000 3 C 1.520058 2.171634 0.000000 4 H 2.165113 2.259237 1.126277 0.000000 5 C 1.504074 2.137351 2.519319 3.273295 0.000000 6 H 2.226562 2.634969 3.509098 4.236712 1.100676 7 C 2.533115 3.260866 1.489348 2.114025 2.725323 8 H 3.510425 4.196954 2.189917 2.549416 3.820672 9 C 2.910640 3.475965 2.501604 2.992548 2.414170 10 C 2.508343 2.987477 2.889246 3.484727 1.402625 11 C 2.822823 3.884032 3.133966 4.230876 2.172819 12 C 3.204078 4.285205 2.799523 3.849285 2.932155 13 H 4.005572 4.505386 3.485171 3.838764 3.410997 14 H 3.486907 3.826033 3.984536 4.516068 2.181199 15 C 3.505498 4.585592 2.901835 3.904315 3.790035 16 C 2.903498 3.938772 3.388385 4.472896 2.827207 17 O 3.341058 4.386799 3.262036 4.286258 3.729115 18 O 4.378561 5.372437 3.460959 4.254294 4.870804 19 O 3.379051 4.218251 4.205987 5.199167 3.336827 20 H 2.178822 2.917591 1.126198 1.807062 3.280813 21 H 1.123162 1.800210 2.179448 2.889136 2.163045 22 H 3.506053 4.441846 4.017059 5.055851 2.421573 23 H 4.064187 5.074682 3.492915 4.411555 3.621918 6 7 8 9 10 6 H 0.000000 7 C 3.811856 0.000000 8 H 4.898712 1.103381 0.000000 9 C 3.412234 1.400204 2.185968 0.000000 10 C 2.178001 2.399436 3.412061 1.404906 0.000000 11 C 2.562549 2.896446 3.663297 2.991020 2.646712 12 C 3.673441 2.141537 2.558589 2.619220 2.979681 13 H 4.320123 2.183556 2.542951 1.099205 2.176269 14 H 2.524426 3.398259 4.326865 2.172946 1.099645 15 C 4.484759 2.789227 2.914016 3.764795 4.183793 16 C 2.971216 3.716485 4.415108 4.173381 3.788530 17 O 4.145674 3.650029 4.039390 4.518184 4.543402 18 O 5.635530 3.344057 3.068450 4.509981 5.170665 19 O 3.102533 4.767440 5.535672 5.142550 4.516520 20 H 4.154271 2.143630 2.468072 3.390513 3.824190 21 H 2.500952 3.315862 4.185278 3.863919 3.409301 22 H 2.486839 3.626690 4.430096 3.309167 2.673537 23 H 4.389711 2.401369 2.529272 2.609175 3.248606 11 12 13 14 15 11 C 0.000000 12 C 1.409810 0.000000 13 H 3.775064 3.243776 0.000000 14 H 3.295521 3.767269 2.505685 0.000000 15 C 2.324761 1.492382 4.465352 5.096041 0.000000 16 C 1.492059 2.338523 5.083005 4.523525 2.277079 17 O 2.360336 2.362599 5.385428 5.432463 1.398323 18 O 3.533260 2.506074 5.088434 6.115392 1.220073 19 O 2.507380 3.546104 6.096573 5.145954 3.403737 20 H 3.303765 2.823469 4.313324 4.920688 2.330824 21 H 2.884017 3.439463 4.960757 4.328688 3.381509 22 H 1.092178 2.230976 3.926263 2.950692 3.335631 23 H 2.233169 1.091732 2.851027 3.857453 2.260960 16 17 18 19 20 16 C 0.000000 17 O 1.415019 0.000000 18 O 3.401762 2.218179 0.000000 19 O 1.219725 2.242403 4.431577 0.000000 20 H 3.175605 2.611812 2.662232 3.993249 0.000000 21 H 2.377916 2.786110 4.253762 2.578118 2.292108 22 H 2.250451 3.338081 4.520473 2.941874 4.337225 23 H 3.359843 3.350743 2.944120 4.549536 3.619538 21 22 23 21 H 0.000000 22 H 3.641041 0.000000 23 H 4.455101 2.688372 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970605 -0.818107 1.413186 2 1 0 1.707255 -1.167255 2.189822 3 6 0 0.867354 0.697714 1.460130 4 1 0 1.529584 1.082943 2.285690 5 6 0 1.432209 -1.330481 0.076536 6 1 0 1.324897 -2.411390 -0.101246 7 6 0 1.285063 1.387685 0.208085 8 1 0 1.083151 2.472359 0.195296 9 6 0 2.281507 0.825902 -0.599424 10 6 0 2.351511 -0.575644 -0.666741 11 6 0 -0.253205 -0.672022 -1.126357 12 6 0 -0.290080 0.736800 -1.088625 13 1 0 2.869235 1.443038 -1.293664 14 1 0 3.007814 -1.056258 -1.406670 15 6 0 -1.454817 1.105607 -0.231553 16 6 0 -1.369074 -1.169534 -0.269877 17 8 0 -2.067556 -0.054807 0.251455 18 8 0 -1.967982 2.156920 0.114833 19 8 0 -1.769617 -2.269999 0.071106 20 1 0 -0.184894 1.003373 1.720263 21 1 0 -0.016129 -1.282199 1.682385 22 1 0 0.117225 -1.277810 -1.956210 23 1 0 0.076657 1.408774 -1.866978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2223008 0.8901890 0.6801381 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3157324976 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998914 0.035130 0.009765 0.028999 Ang= 5.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.492667390558E-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 -0.010926686 0.002213621 0.004571445 2 1 -0.000834907 0.000366657 0.000868512 3 6 0.002057385 0.000038447 -0.002349432 4 1 0.000672265 -0.000335277 -0.000049586 5 6 0.007881193 0.009866270 -0.001097728 6 1 0.000579647 -0.000212090 -0.001029737 7 6 -0.005054959 -0.000477370 -0.000160940 8 1 -0.002038563 0.000569511 0.001337740 9 6 -0.001615228 -0.012438864 -0.000430408 10 6 0.008871684 0.002116794 0.000885820 11 6 -0.002770571 -0.005363281 -0.002463626 12 6 0.004338188 -0.000460927 -0.002135970 13 1 0.000805266 -0.000186489 -0.001071836 14 1 0.000465162 -0.000668959 0.000040118 15 6 -0.002192181 0.007544611 0.002814996 16 6 -0.000358368 0.005761957 0.000338941 17 8 -0.004036030 -0.011020857 -0.000926215 18 8 0.002730165 0.003624437 0.000336358 19 8 0.000865204 0.000090747 0.001376176 20 1 0.000117849 -0.000420501 -0.002665919 21 1 0.000057297 -0.000211345 -0.000572380 22 1 -0.000279367 -0.000249011 0.000133641 23 1 0.000665556 -0.000148082 0.002250032 ------------------------------------------------------------------- Cartesian Forces: Max 0.012438864 RMS 0.003690538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011285491 RMS 0.002075707 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 15 16 18 19 28 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 --- -0.07718 0.00193 0.00234 0.00455 0.01162 Eigenvalues --- 0.01467 0.01561 0.01750 0.02351 0.02617 Eigenvalues --- 0.02765 0.03030 0.03422 0.03684 0.03719 Eigenvalues --- 0.03826 0.03960 0.04017 0.04289 0.04611 Eigenvalues --- 0.05198 0.05453 0.05817 0.06321 0.06769 Eigenvalues --- 0.07121 0.07968 0.08882 0.09142 0.09754 Eigenvalues --- 0.10358 0.10818 0.11394 0.12020 0.13316 Eigenvalues --- 0.13770 0.14574 0.17639 0.18674 0.23925 Eigenvalues --- 0.26540 0.32855 0.37041 0.37471 0.38798 Eigenvalues --- 0.39518 0.40175 0.40361 0.40603 0.42078 Eigenvalues --- 0.42353 0.42468 0.44544 0.45618 0.46825 Eigenvalues --- 0.51001 0.56400 0.78684 0.94338 0.95303 Eigenvalues --- 0.97626 1.44626 1.48409 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.56190 0.52827 -0.16666 0.16544 0.14666 D67 D76 D29 D75 D82 1 -0.14064 -0.14060 0.13078 -0.12802 0.12260 RFO step: Lambda0=7.205632482D-05 Lambda=-2.38028542D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02388719 RMS(Int)= 0.00022796 Iteration 2 RMS(Cart)= 0.00029218 RMS(Int)= 0.00006607 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12770 -0.00081 0.00000 0.00042 0.00042 2.12812 R2 2.87249 -0.00094 0.00000 0.00256 0.00252 2.87501 R3 2.84229 -0.01056 0.00000 -0.03436 -0.03442 2.80787 R4 2.12247 -0.00002 0.00000 0.00192 0.00192 2.12439 R5 2.12836 0.00013 0.00000 -0.00032 -0.00032 2.12803 R6 2.81446 0.00118 0.00000 0.00356 0.00358 2.81804 R7 2.12821 -0.00111 0.00000 -0.00375 -0.00375 2.12446 R8 2.07998 -0.00024 0.00000 0.00242 0.00242 2.08239 R9 2.65058 -0.00881 0.00000 -0.02114 -0.02109 2.62949 R10 4.10603 -0.00073 0.00000 0.02961 0.02953 4.13557 R11 2.08509 -0.00052 0.00000 -0.00149 -0.00149 2.08359 R12 2.64600 -0.00544 0.00000 -0.01190 -0.01194 2.63406 R13 4.04692 0.00090 0.00000 0.03362 0.03371 4.08063 R14 2.65489 -0.01129 0.00000 -0.01756 -0.01754 2.63735 R15 2.07720 -0.00066 0.00000 0.00025 0.00025 2.07744 R16 2.07803 -0.00052 0.00000 0.00002 0.00002 2.07805 R17 2.66416 0.00191 0.00000 -0.00159 -0.00155 2.66261 R18 2.81958 -0.00341 0.00000 -0.00128 -0.00128 2.81830 R19 2.06392 0.00033 0.00000 0.00001 0.00001 2.06393 R20 2.82019 -0.00194 0.00000 -0.00300 -0.00299 2.81721 R21 2.06307 0.00046 0.00000 0.00341 0.00341 2.06648 R22 2.64245 0.00841 0.00000 0.02842 0.02841 2.67085 R23 2.30560 0.00410 0.00000 0.00034 0.00034 2.30594 R24 2.67400 -0.00273 0.00000 -0.01797 -0.01800 2.65600 R25 2.30495 -0.00028 0.00000 0.00152 0.00152 2.30647 A1 1.90961 -0.00031 0.00000 -0.00248 -0.00248 1.90713 A2 1.88237 -0.00177 0.00000 -0.00522 -0.00518 1.87719 A3 1.85598 0.00036 0.00000 -0.00338 -0.00340 1.85257 A4 1.96926 0.00231 0.00000 0.01061 0.01050 1.97976 A5 1.92301 -0.00065 0.00000 -0.00384 -0.00381 1.91919 A6 1.91970 -0.00007 0.00000 0.00341 0.00343 1.92313 A7 1.90052 0.00122 0.00000 0.00614 0.00612 1.90664 A8 2.00090 -0.00477 0.00000 -0.02007 -0.02003 1.98087 A9 1.91904 0.00089 0.00000 -0.00063 -0.00048 1.91857 A10 1.86800 0.00152 0.00000 0.00631 0.00629 1.87429 A11 1.86213 -0.00144 0.00000 -0.00954 -0.00961 1.85252 A12 1.90762 0.00276 0.00000 0.01833 0.01830 1.92593 A13 2.03550 -0.00113 0.00000 -0.00674 -0.00670 2.02880 A14 2.08145 0.00017 0.00000 0.01244 0.01247 2.09393 A15 1.72206 0.00376 0.00000 0.01131 0.01131 1.73337 A16 2.10227 0.00037 0.00000 -0.00296 -0.00305 2.09922 A17 1.70374 -0.00118 0.00000 -0.01249 -0.01243 1.69131 A18 1.62276 -0.00091 0.00000 -0.00557 -0.00576 1.61700 A19 1.99746 0.00116 0.00000 0.01647 0.01646 2.01392 A20 2.09271 -0.00170 0.00000 -0.00086 -0.00091 2.09180 A21 1.73345 0.00392 0.00000 0.00822 0.00825 1.74170 A22 2.11525 0.00021 0.00000 -0.01680 -0.01675 2.09850 A23 1.72862 -0.00145 0.00000 -0.00624 -0.00637 1.72225 A24 1.62311 -0.00160 0.00000 0.00018 0.00018 1.62328 A25 2.05257 0.00215 0.00000 0.00923 0.00913 2.06169 A26 2.11705 -0.00156 0.00000 -0.01662 -0.01657 2.10048 A27 2.09808 -0.00049 0.00000 0.00676 0.00680 2.10488 A28 2.07011 0.00087 0.00000 -0.00986 -0.00988 2.06023 A29 2.10893 -0.00104 0.00000 0.00069 0.00070 2.10963 A30 2.09209 0.00025 0.00000 0.00909 0.00908 2.10117 A31 1.88420 -0.00117 0.00000 -0.00778 -0.00780 1.87641 A32 1.73278 0.00238 0.00000 0.01588 0.01593 1.74871 A33 1.56027 -0.00021 0.00000 -0.00276 -0.00282 1.55745 A34 1.87369 -0.00039 0.00000 -0.00931 -0.00929 1.86440 A35 2.19380 0.00030 0.00000 0.00451 0.00453 2.19833 A36 2.10002 -0.00032 0.00000 0.00318 0.00317 2.10319 A37 1.87621 -0.00216 0.00000 -0.00475 -0.00496 1.87126 A38 1.72257 0.00183 0.00000 0.02466 0.02458 1.74715 A39 1.56834 0.00091 0.00000 -0.00310 -0.00292 1.56542 A40 1.85744 0.00173 0.00000 0.01306 0.01305 1.87049 A41 2.19841 -0.00050 0.00000 -0.00560 -0.00568 2.19273 A42 2.11707 -0.00159 0.00000 -0.01558 -0.01563 2.10145 A43 1.91270 -0.00298 0.00000 -0.01432 -0.01430 1.89840 A44 2.35216 -0.00076 0.00000 0.00140 0.00139 2.35355 A45 2.01828 0.00374 0.00000 0.01290 0.01289 2.03117 A46 1.89439 0.00203 0.00000 0.01147 0.01143 1.90582 A47 2.35591 0.00019 0.00000 -0.00017 -0.00019 2.35572 A48 2.03271 -0.00221 0.00000 -0.01106 -0.01108 2.02163 A49 1.88619 -0.00038 0.00000 -0.00078 -0.00080 1.88538 D1 -0.03338 -0.00017 0.00000 0.01739 0.01738 -0.01600 D2 2.05815 -0.00048 0.00000 0.01673 0.01667 2.07482 D3 -2.06782 0.00036 0.00000 0.02569 0.02570 -2.04212 D4 -2.12896 0.00078 0.00000 0.01880 0.01883 -2.11013 D5 -0.03742 0.00048 0.00000 0.01814 0.01812 -0.01931 D6 2.11978 0.00132 0.00000 0.02710 0.02715 2.14693 D7 2.00118 -0.00029 0.00000 0.00962 0.00964 2.01082 D8 -2.19047 -0.00060 0.00000 0.00896 0.00892 -2.18155 D9 -0.03326 0.00024 0.00000 0.01792 0.01796 -0.01530 D10 1.25198 -0.00078 0.00000 -0.00408 -0.00410 1.24788 D11 -1.51509 0.00081 0.00000 -0.01100 -0.01102 -1.52611 D12 3.05116 -0.00038 0.00000 -0.01408 -0.01407 3.03710 D13 -2.92005 -0.00094 0.00000 -0.00409 -0.00419 -2.92424 D14 0.59607 0.00065 0.00000 -0.01101 -0.01111 0.58496 D15 -1.12086 -0.00053 0.00000 -0.01409 -0.01416 -1.13502 D16 -0.76517 -0.00018 0.00000 0.00104 0.00102 -0.76414 D17 2.75096 0.00141 0.00000 -0.00588 -0.00590 2.74505 D18 1.03402 0.00022 0.00000 -0.00896 -0.00895 1.02507 D19 3.00580 0.00051 0.00000 -0.00417 -0.00408 3.00172 D20 -0.54414 -0.00023 0.00000 -0.01101 -0.01097 -0.55511 D21 1.18279 -0.00018 0.00000 -0.00601 -0.00598 1.17681 D22 -1.16784 0.00014 0.00000 -0.00452 -0.00449 -1.17233 D23 1.56540 -0.00060 0.00000 -0.01136 -0.01138 1.55403 D24 -2.99085 -0.00055 0.00000 -0.00636 -0.00639 -2.99724 D25 0.84251 0.00064 0.00000 -0.00314 -0.00303 0.83948 D26 -2.70744 -0.00010 0.00000 -0.00997 -0.00991 -2.71735 D27 -0.98051 -0.00005 0.00000 -0.00498 -0.00492 -0.98543 D28 -0.60090 -0.00140 0.00000 0.00450 0.00442 -0.59648 D29 2.70716 -0.00192 0.00000 0.00420 0.00421 2.71138 D30 2.92981 0.00058 0.00000 -0.00205 -0.00218 2.92762 D31 -0.04531 0.00006 0.00000 -0.00234 -0.00239 -0.04770 D32 1.17340 0.00246 0.00000 0.01645 0.01630 1.18970 D33 -1.80172 0.00193 0.00000 0.01616 0.01609 -1.78563 D34 1.10938 0.00048 0.00000 -0.01939 -0.01945 1.08993 D35 -0.84115 0.00028 0.00000 -0.01340 -0.01341 -0.85456 D36 -2.94697 0.00044 0.00000 -0.01748 -0.01750 -2.96448 D37 -3.10490 -0.00010 0.00000 -0.02681 -0.02690 -3.13181 D38 1.22775 -0.00030 0.00000 -0.02082 -0.02086 1.20689 D39 -0.87808 -0.00014 0.00000 -0.02490 -0.02495 -0.90303 D40 -0.98847 -0.00007 0.00000 -0.03264 -0.03270 -1.02117 D41 -2.93901 -0.00026 0.00000 -0.02666 -0.02666 -2.96566 D42 1.23836 -0.00011 0.00000 -0.03073 -0.03075 1.20761 D43 0.58865 0.00118 0.00000 0.00618 0.00626 0.59491 D44 -2.74082 0.00171 0.00000 0.00325 0.00329 -2.73754 D45 -2.98926 0.00057 0.00000 0.00704 0.00712 -2.98214 D46 -0.03554 0.00110 0.00000 0.00412 0.00414 -0.03140 D47 -1.20106 -0.00212 0.00000 -0.00338 -0.00331 -1.20438 D48 1.75265 -0.00159 0.00000 -0.00630 -0.00629 1.74636 D49 -1.03336 -0.00001 0.00000 -0.02656 -0.02660 -1.05995 D50 0.89301 0.00198 0.00000 -0.00403 -0.00406 0.88895 D51 3.01673 0.00069 0.00000 -0.01815 -0.01818 2.99856 D52 -3.07178 -0.00187 0.00000 -0.04429 -0.04428 -3.11606 D53 -1.14541 0.00013 0.00000 -0.02176 -0.02175 -1.16716 D54 0.97831 -0.00116 0.00000 -0.03588 -0.03586 0.94245 D55 1.07785 -0.00149 0.00000 -0.02609 -0.02615 1.05170 D56 3.00422 0.00051 0.00000 -0.00356 -0.00362 3.00060 D57 -1.15525 -0.00078 0.00000 -0.01768 -0.01773 -1.17298 D58 -0.00517 -0.00021 0.00000 -0.00257 -0.00256 -0.00773 D59 2.97160 0.00018 0.00000 -0.00308 -0.00317 2.96843 D60 -2.96102 -0.00061 0.00000 0.00296 0.00305 -2.95797 D61 0.01575 -0.00022 0.00000 0.00245 0.00244 0.01819 D62 -0.04517 -0.00004 0.00000 0.02678 0.02657 -0.01860 D63 -1.87713 -0.00195 0.00000 -0.00424 -0.00438 -1.88151 D64 1.75312 -0.00085 0.00000 0.01603 0.01594 1.76906 D65 1.80828 0.00199 0.00000 0.03751 0.03737 1.84564 D66 -0.02368 0.00008 0.00000 0.00649 0.00641 -0.01727 D67 -2.67661 0.00119 0.00000 0.02675 0.02674 -2.64988 D68 -1.83697 0.00103 0.00000 0.03452 0.03442 -1.80256 D69 2.61425 -0.00088 0.00000 0.00349 0.00346 2.61771 D70 -0.03868 0.00023 0.00000 0.02376 0.02378 -0.01490 D71 1.97312 -0.00048 0.00000 -0.01342 -0.01348 1.95964 D72 -1.14636 -0.00108 0.00000 -0.02839 -0.02845 -1.17481 D73 0.01430 -0.00004 0.00000 -0.00852 -0.00849 0.00581 D74 -3.10518 -0.00065 0.00000 -0.02350 -0.02346 -3.12864 D75 -2.65596 0.00064 0.00000 -0.00645 -0.00648 -2.66244 D76 0.50775 0.00004 0.00000 -0.02143 -0.02145 0.48630 D77 -1.91548 0.00097 0.00000 -0.01045 -0.01070 -1.92617 D78 1.23551 0.00092 0.00000 -0.00745 -0.00765 1.22786 D79 0.02595 -0.00019 0.00000 -0.00267 -0.00263 0.02332 D80 -3.10624 -0.00025 0.00000 0.00033 0.00041 -3.10583 D81 2.70670 -0.00092 0.00000 -0.01891 -0.01888 2.68782 D82 -0.42549 -0.00097 0.00000 -0.01591 -0.01584 -0.44133 D83 -0.01703 0.00016 0.00000 -0.00254 -0.00257 -0.01960 D84 3.11716 0.00019 0.00000 -0.00494 -0.00501 3.11215 D85 0.00210 -0.00008 0.00000 0.00674 0.00676 0.00886 D86 3.12622 0.00042 0.00000 0.01866 0.01862 -3.13835 Item Value Threshold Converged? Maximum Force 0.011285 0.000450 NO RMS Force 0.002076 0.000300 NO Maximum Displacement 0.132219 0.001800 NO RMS Displacement 0.023913 0.001200 NO Predicted change in Energy=-1.194326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089582 -0.445258 -0.459695 2 1 0 -0.232575 -0.651259 -1.557576 3 6 0 0.799809 0.777355 -0.289908 4 1 0 1.104794 1.158253 -1.304806 5 6 0 -1.437105 -0.284276 0.145321 6 1 0 -2.041348 -1.200914 0.240021 7 6 0 0.133230 1.902574 0.426585 8 1 0 0.788053 2.749976 0.688926 9 6 0 -1.241211 2.092608 0.293477 10 6 0 -2.050845 0.964499 0.153362 11 6 0 -0.863455 -0.128535 2.251497 12 6 0 -0.063518 1.023187 2.388948 13 1 0 -1.685693 3.081058 0.477712 14 1 0 -3.145370 1.054963 0.208854 15 6 0 1.336870 0.562512 2.610718 16 6 0 0.048355 -1.303314 2.364267 17 8 0 1.362382 -0.850094 2.572461 18 8 0 2.403129 1.118589 2.817810 19 8 0 -0.094303 -2.514295 2.310699 20 1 0 1.751422 0.489020 0.234641 21 1 0 0.420364 -1.352742 -0.035196 22 1 0 -1.916124 -0.215094 2.529460 23 1 0 -0.397500 1.987753 2.781235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126155 0.000000 3 C 1.521389 2.171114 0.000000 4 H 2.170712 2.264240 1.126107 0.000000 5 C 1.485859 2.117883 2.514015 3.262669 0.000000 6 H 2.206810 2.608666 3.502363 4.224970 1.101955 7 C 2.519415 3.254654 1.491244 2.120298 2.706912 8 H 3.507006 4.202005 2.202156 2.570772 3.801778 9 C 2.886915 3.460137 2.497197 2.988522 2.389540 10 C 2.491948 2.973901 2.890976 3.481645 1.391467 11 C 2.837209 3.896188 3.169514 4.263463 2.188448 12 C 3.204961 4.290384 2.825250 3.876469 2.937697 13 H 3.982613 4.492676 3.474768 3.829016 3.390833 14 H 3.469215 3.809966 3.986259 4.512840 2.171581 15 C 3.532394 4.616392 2.957740 3.967379 3.806595 16 C 2.954666 3.985593 3.455215 4.542848 2.858103 17 O 3.386158 4.431775 3.340395 4.374130 3.748105 18 O 4.404687 5.405857 3.513543 4.322407 4.884427 19 O 3.457748 4.295762 4.289236 5.291249 3.385995 20 H 2.178136 2.906634 1.124213 1.798860 3.282175 21 H 1.124176 1.798902 2.178570 2.895764 2.150441 22 H 3.510595 4.441671 4.038574 5.070860 2.432769 23 H 4.064232 5.081030 3.511486 4.431781 3.631933 6 7 8 9 10 6 H 0.000000 7 C 3.794106 0.000000 8 H 4.880221 1.102591 0.000000 9 C 3.389745 1.393886 2.169429 0.000000 10 C 2.167167 2.392659 3.396189 1.395625 0.000000 11 C 2.565826 2.906732 3.668097 2.984966 2.647034 12 C 3.671011 2.159375 2.568472 2.630897 2.991782 13 H 4.303287 2.167930 2.504725 1.099336 2.172179 14 H 2.511735 3.393386 4.309913 2.170182 1.099658 15 C 4.488010 2.831069 2.963020 3.789103 4.204379 16 C 2.981571 3.746936 4.447818 4.181320 3.799700 17 O 4.141102 3.700376 4.103422 4.542242 4.560143 18 O 5.637239 3.388957 3.130822 4.538963 5.192389 19 O 3.131080 4.807326 5.578642 5.158308 4.536978 20 H 4.152230 2.157203 2.499275 3.395705 3.832744 21 H 2.481698 3.300419 4.182325 3.839179 3.392939 22 H 2.495807 3.620284 4.414950 3.283385 2.656206 23 H 4.396317 2.415224 2.522752 2.629027 3.268992 11 12 13 14 15 11 C 0.000000 12 C 1.408991 0.000000 13 H 3.758175 3.243318 0.000000 14 H 3.283320 3.775133 2.511574 0.000000 15 C 2.334098 1.490801 4.475341 5.109005 0.000000 16 C 1.491382 2.329320 5.078261 4.517428 2.280858 17 O 2.361782 2.361366 5.397471 5.434676 1.413355 18 O 3.542118 2.505468 5.103510 6.131602 1.220253 19 O 2.507379 3.538481 6.099208 5.144547 3.406612 20 H 3.359564 2.867121 4.311787 4.929455 2.413089 21 H 2.894103 3.428651 4.935294 4.309415 3.392498 22 H 1.092185 2.232764 3.889394 2.917071 3.345631 23 H 2.230787 1.093536 2.856742 3.877890 2.251316 16 17 18 19 20 16 C 0.000000 17 O 1.405496 0.000000 18 O 3.408265 2.240327 0.000000 19 O 1.220531 2.227108 4.437586 0.000000 20 H 3.263159 2.722129 2.737488 4.091041 0.000000 21 H 2.428632 2.817788 4.263622 2.667828 2.288365 22 H 2.251820 3.339712 4.529658 2.941635 4.383249 23 H 3.347203 3.345766 2.932628 4.536713 3.653657 21 22 23 21 H 0.000000 22 H 3.651147 0.000000 23 H 4.445232 2.687404 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012848 -0.790643 1.417200 2 1 0 1.759475 -1.145244 2.182073 3 6 0 0.936423 0.728311 1.456738 4 1 0 1.633370 1.114382 2.252559 5 6 0 1.434463 -1.326880 0.097174 6 1 0 1.303002 -2.410607 -0.053017 7 6 0 1.324902 1.376799 0.171297 8 1 0 1.150291 2.464202 0.118667 9 6 0 2.284043 0.779611 -0.644995 10 6 0 2.336877 -0.614396 -0.686532 11 6 0 -0.275359 -0.684854 -1.108486 12 6 0 -0.310273 0.723387 -1.078565 13 1 0 2.852114 1.382940 -1.367373 14 1 0 2.962045 -1.125367 -1.433071 15 6 0 -1.466417 1.116920 -0.223609 16 6 0 -1.397671 -1.162744 -0.250431 17 8 0 -2.086469 -0.053467 0.269647 18 8 0 -1.967418 2.178064 0.111038 19 8 0 -1.821244 -2.257039 0.085424 20 1 0 -0.096070 1.052177 1.761575 21 1 0 0.023790 -1.232623 1.717517 22 1 0 0.093320 -1.299828 -1.932349 23 1 0 0.040691 1.386432 -1.874189 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2218985 0.8754457 0.6721301 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 470.2265300301 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.006672 -0.006763 0.004679 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502048351472E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-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 0.002071003 -0.000876077 -0.000368519 2 1 -0.000226146 0.000182580 -0.000083031 3 6 0.000111377 0.000705594 -0.000060850 4 1 -0.000241442 0.000005312 -0.000035500 5 6 -0.001985686 -0.001841316 0.001505107 6 1 0.000093593 -0.000511068 -0.000679461 7 6 0.001909194 0.000567308 -0.003025931 8 1 -0.000060940 -0.000334115 0.001322877 9 6 0.001523930 0.001691325 0.001610101 10 6 -0.001922027 0.000145042 0.000020946 11 6 0.002468286 -0.001885888 0.001135484 12 6 0.000238409 0.000292120 0.001372231 13 1 -0.000590102 0.000232538 -0.000982223 14 1 0.000015365 -0.000071014 0.000189235 15 6 -0.002083402 -0.001865356 -0.000489553 16 6 -0.003205795 0.001071841 -0.001416870 17 8 0.003400316 0.004815887 0.000642456 18 8 -0.000855092 -0.001178573 -0.000542125 19 8 -0.001155267 -0.000814680 0.000268211 20 1 -0.000144716 0.000295136 0.000149245 21 1 0.000114098 -0.000167667 0.000095460 22 1 -0.000088838 -0.000225182 -0.000744072 23 1 0.000613884 -0.000233744 0.000116782 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815887 RMS 0.001315582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003273297 RMS 0.000620591 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 13 14 15 16 18 19 28 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 --- -0.08147 -0.00482 0.00366 0.00892 0.01265 Eigenvalues --- 0.01478 0.01555 0.01722 0.02318 0.02647 Eigenvalues --- 0.02770 0.03182 0.03408 0.03652 0.03710 Eigenvalues --- 0.03823 0.03963 0.03997 0.04294 0.04606 Eigenvalues --- 0.05177 0.05469 0.05856 0.06324 0.06795 Eigenvalues --- 0.07126 0.07967 0.08865 0.09170 0.09839 Eigenvalues --- 0.10638 0.10794 0.11458 0.12256 0.13465 Eigenvalues --- 0.13773 0.14604 0.17688 0.18727 0.24740 Eigenvalues --- 0.26900 0.33292 0.37212 0.37696 0.38830 Eigenvalues --- 0.39541 0.40187 0.40383 0.40604 0.42229 Eigenvalues --- 0.42375 0.42472 0.44596 0.45778 0.46945 Eigenvalues --- 0.51010 0.56951 0.78789 0.94324 0.95477 Eigenvalues --- 0.97653 1.44718 1.49011 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 -0.54300 -0.53826 -0.16588 0.16392 -0.15272 D76 D67 D29 D75 D44 1 0.14893 0.13555 -0.13444 0.13444 0.12520 RFO step: Lambda0=7.959026859D-06 Lambda=-4.82418346D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08804206 RMS(Int)= 0.00275403 Iteration 2 RMS(Cart)= 0.00366683 RMS(Int)= 0.00084348 Iteration 3 RMS(Cart)= 0.00000388 RMS(Int)= 0.00084348 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12812 0.00008 0.00000 -0.00108 -0.00108 2.12704 R2 2.87501 0.00090 0.00000 -0.00253 -0.00282 2.87219 R3 2.80787 0.00210 0.00000 0.01852 0.01873 2.82659 R4 2.12439 0.00022 0.00000 0.00181 0.00181 2.12620 R5 2.12803 -0.00003 0.00000 -0.00019 -0.00019 2.12784 R6 2.81804 -0.00027 0.00000 -0.00571 -0.00614 2.81191 R7 2.12446 -0.00013 0.00000 -0.00073 -0.00073 2.12373 R8 2.08239 0.00032 0.00000 0.00046 0.00046 2.08285 R9 2.62949 0.00161 0.00000 0.01172 0.01167 2.64116 R10 4.13557 -0.00015 0.00000 -0.00984 -0.00995 4.12561 R11 2.08359 0.00002 0.00000 0.00079 0.00079 2.08438 R12 2.63406 0.00066 0.00000 0.01338 0.01397 2.64803 R13 4.08063 0.00079 0.00000 -0.08200 -0.08202 3.99861 R14 2.63735 0.00220 0.00000 0.00535 0.00591 2.64326 R15 2.07744 0.00028 0.00000 0.00045 0.00045 2.07790 R16 2.07805 -0.00001 0.00000 -0.00141 -0.00141 2.07664 R17 2.66261 0.00047 0.00000 0.00244 0.00221 2.66481 R18 2.81830 -0.00264 0.00000 -0.00867 -0.00883 2.80947 R19 2.06393 -0.00009 0.00000 -0.00075 -0.00075 2.06318 R20 2.81721 -0.00206 0.00000 0.00611 0.00634 2.82355 R21 2.06648 -0.00035 0.00000 0.00156 0.00156 2.06805 R22 2.67085 -0.00327 0.00000 -0.03626 -0.03623 2.63462 R23 2.30594 -0.00138 0.00000 -0.00026 -0.00026 2.30568 R24 2.65600 0.00284 0.00000 0.04003 0.03981 2.69581 R25 2.30647 0.00093 0.00000 0.00108 0.00108 2.30755 A1 1.90713 -0.00001 0.00000 -0.00139 -0.00053 1.90660 A2 1.87719 -0.00001 0.00000 0.00321 0.00354 1.88073 A3 1.85257 0.00006 0.00000 0.00363 0.00344 1.85602 A4 1.97976 -0.00012 0.00000 0.00149 0.00020 1.97996 A5 1.91919 0.00010 0.00000 0.00235 0.00224 1.92143 A6 1.92313 -0.00001 0.00000 -0.00906 -0.00859 1.91454 A7 1.90664 0.00003 0.00000 0.00763 0.00863 1.91527 A8 1.98087 0.00057 0.00000 0.00162 -0.00056 1.98031 A9 1.91857 -0.00023 0.00000 -0.00657 -0.00625 1.91232 A10 1.87429 -0.00027 0.00000 -0.00123 -0.00058 1.87371 A11 1.85252 0.00018 0.00000 -0.00359 -0.00391 1.84861 A12 1.92593 -0.00030 0.00000 0.00205 0.00271 1.92864 A13 2.02880 0.00001 0.00000 -0.02812 -0.02844 2.00036 A14 2.09393 -0.00037 0.00000 0.00825 0.00793 2.10186 A15 1.73337 -0.00028 0.00000 -0.00258 -0.00348 1.72990 A16 2.09922 0.00035 0.00000 0.03072 0.03101 2.13023 A17 1.69131 0.00035 0.00000 -0.00078 0.00064 1.69195 A18 1.61700 -0.00002 0.00000 -0.02367 -0.02425 1.59275 A19 2.01392 0.00008 0.00000 0.01372 0.01349 2.02741 A20 2.09180 0.00023 0.00000 -0.01042 -0.01075 2.08105 A21 1.74170 -0.00017 0.00000 0.00041 -0.00050 1.74120 A22 2.09850 -0.00010 0.00000 -0.02332 -0.02384 2.07466 A23 1.72225 -0.00004 0.00000 0.01866 0.02004 1.74230 A24 1.62328 -0.00028 0.00000 0.02708 0.02656 1.64984 A25 2.06169 -0.00001 0.00000 0.00014 -0.00015 2.06154 A26 2.10048 0.00066 0.00000 0.00291 0.00299 2.10346 A27 2.10488 -0.00061 0.00000 -0.00611 -0.00615 2.09873 A28 2.06023 -0.00020 0.00000 -0.00407 -0.00501 2.05523 A29 2.10963 0.00003 0.00000 0.00037 0.00082 2.11045 A30 2.10117 0.00017 0.00000 0.00189 0.00221 2.10338 A31 1.87641 0.00025 0.00000 -0.00898 -0.01215 1.86426 A32 1.74871 -0.00042 0.00000 -0.03724 -0.03609 1.71261 A33 1.55745 -0.00017 0.00000 0.01284 0.01456 1.57201 A34 1.86440 0.00024 0.00000 0.01296 0.01350 1.87789 A35 2.19833 0.00010 0.00000 -0.00453 -0.00489 2.19344 A36 2.10319 -0.00019 0.00000 0.00652 0.00602 2.10921 A37 1.87126 0.00029 0.00000 0.01909 0.01554 1.88679 A38 1.74715 -0.00053 0.00000 0.05710 0.05900 1.80615 A39 1.56542 0.00006 0.00000 -0.00436 -0.00282 1.56260 A40 1.87049 -0.00027 0.00000 -0.01255 -0.01318 1.85731 A41 2.19273 0.00036 0.00000 -0.00005 -0.00055 2.19218 A42 2.10145 -0.00002 0.00000 -0.02239 -0.02356 2.07788 A43 1.89840 0.00107 0.00000 0.01516 0.01540 1.91380 A44 2.35355 0.00020 0.00000 -0.00235 -0.00249 2.35106 A45 2.03117 -0.00127 0.00000 -0.01287 -0.01298 2.01819 A46 1.90582 -0.00065 0.00000 -0.01487 -0.01523 1.89059 A47 2.35572 -0.00082 0.00000 -0.00291 -0.00275 2.35297 A48 2.02163 0.00147 0.00000 0.01783 0.01800 2.03963 A49 1.88538 -0.00039 0.00000 -0.00050 -0.00067 1.88471 D1 -0.01600 -0.00015 0.00000 0.10595 0.10603 0.09003 D2 2.07482 -0.00010 0.00000 0.11079 0.11102 2.18584 D3 -2.04212 -0.00025 0.00000 0.10961 0.10936 -1.93276 D4 -2.11013 -0.00004 0.00000 0.10187 0.10177 -2.00836 D5 -0.01931 0.00001 0.00000 0.10671 0.10675 0.08745 D6 2.14693 -0.00015 0.00000 0.10554 0.10510 2.25204 D7 2.01082 -0.00002 0.00000 0.11086 0.11116 2.12198 D8 -2.18155 0.00003 0.00000 0.11570 0.11614 -2.06540 D9 -0.01530 -0.00013 0.00000 0.11452 0.11449 0.09919 D10 1.24788 -0.00006 0.00000 -0.03831 -0.03844 1.20944 D11 -1.52611 -0.00009 0.00000 -0.07585 -0.07604 -1.60215 D12 3.03710 0.00020 0.00000 -0.04840 -0.04718 2.98991 D13 -2.92424 -0.00016 0.00000 -0.03689 -0.03651 -2.96075 D14 0.58496 -0.00019 0.00000 -0.07444 -0.07411 0.51085 D15 -1.13502 0.00010 0.00000 -0.04699 -0.04525 -1.18027 D16 -0.76414 -0.00012 0.00000 -0.03966 -0.03998 -0.80412 D17 2.74505 -0.00015 0.00000 -0.07720 -0.07758 2.66747 D18 1.02507 0.00014 0.00000 -0.04975 -0.04872 0.97635 D19 3.00172 -0.00055 0.00000 -0.02887 -0.02913 2.97259 D20 -0.55511 -0.00006 0.00000 -0.08414 -0.08431 -0.63941 D21 1.17681 -0.00044 0.00000 -0.05463 -0.05617 1.12064 D22 -1.17233 -0.00035 0.00000 -0.01912 -0.01902 -1.19136 D23 1.55403 0.00014 0.00000 -0.07439 -0.07420 1.47983 D24 -2.99724 -0.00024 0.00000 -0.04488 -0.04606 -3.04331 D25 0.83948 -0.00044 0.00000 -0.02300 -0.02258 0.81690 D26 -2.71735 0.00005 0.00000 -0.07828 -0.07775 -2.79510 D27 -0.98543 -0.00033 0.00000 -0.04876 -0.04962 -1.03505 D28 -0.59648 0.00026 0.00000 0.00724 0.00738 -0.58911 D29 2.71138 0.00022 0.00000 0.01939 0.02010 2.73148 D30 2.92762 0.00030 0.00000 -0.01919 -0.02013 2.90749 D31 -0.04770 0.00026 0.00000 -0.00704 -0.00741 -0.05511 D32 1.18970 -0.00015 0.00000 -0.00855 -0.01003 1.17966 D33 -1.78563 -0.00019 0.00000 0.00360 0.00269 -1.78294 D34 1.08993 -0.00023 0.00000 -0.11232 -0.11164 0.97829 D35 -0.85456 -0.00041 0.00000 -0.10842 -0.10850 -0.96306 D36 -2.96448 -0.00014 0.00000 -0.11424 -0.11407 -3.07854 D37 -3.13181 -0.00020 0.00000 -0.14229 -0.14173 3.00965 D38 1.20689 -0.00037 0.00000 -0.13839 -0.13859 1.06830 D39 -0.90303 -0.00010 0.00000 -0.14421 -0.14416 -1.04718 D40 -1.02117 0.00020 0.00000 -0.11520 -0.11418 -1.13535 D41 -2.96566 0.00002 0.00000 -0.11130 -0.11105 -3.07671 D42 1.20761 0.00029 0.00000 -0.11711 -0.11661 1.09100 D43 0.59491 -0.00007 0.00000 0.01569 0.01553 0.61044 D44 -2.73754 0.00014 0.00000 -0.00287 -0.00370 -2.74124 D45 -2.98214 0.00049 0.00000 -0.03329 -0.03214 -3.01427 D46 -0.03140 0.00070 0.00000 -0.05184 -0.05137 -0.08277 D47 -1.20438 0.00026 0.00000 0.00088 0.00240 -1.20198 D48 1.74636 0.00047 0.00000 -0.01768 -0.01683 1.72953 D49 -1.05995 0.00026 0.00000 -0.10913 -0.10929 -1.16924 D50 0.88895 -0.00016 0.00000 -0.09376 -0.09309 0.79585 D51 2.99856 -0.00022 0.00000 -0.11179 -0.11125 2.88731 D52 -3.11606 0.00023 0.00000 -0.12876 -0.12903 3.03809 D53 -1.16716 -0.00018 0.00000 -0.11339 -0.11284 -1.27999 D54 0.94245 -0.00024 0.00000 -0.13142 -0.13099 0.81146 D55 1.05170 0.00040 0.00000 -0.11346 -0.11408 0.93762 D56 3.00060 -0.00001 0.00000 -0.09810 -0.09788 2.90272 D57 -1.17298 -0.00007 0.00000 -0.11613 -0.11603 -1.28901 D58 -0.00773 0.00012 0.00000 0.02355 0.02352 0.01578 D59 2.96843 0.00015 0.00000 0.01131 0.01072 2.97914 D60 -2.95797 -0.00024 0.00000 0.04112 0.04166 -2.91631 D61 0.01819 -0.00021 0.00000 0.02889 0.02886 0.04705 D62 -0.01860 -0.00022 0.00000 0.12976 0.13050 0.11190 D63 -1.88151 0.00036 0.00000 0.06273 0.06281 -1.81870 D64 1.76906 0.00026 0.00000 0.13929 0.13902 1.90808 D65 1.84564 -0.00050 0.00000 0.08958 0.09049 1.93613 D66 -0.01727 0.00009 0.00000 0.02255 0.02280 0.00554 D67 -2.64988 -0.00001 0.00000 0.09911 0.09901 -2.55087 D68 -1.80256 -0.00024 0.00000 0.12219 0.12338 -1.67918 D69 2.61771 0.00034 0.00000 0.05517 0.05570 2.67341 D70 -0.01490 0.00024 0.00000 0.13173 0.13190 0.11701 D71 1.95964 0.00013 0.00000 -0.04853 -0.05103 1.90861 D72 -1.17481 0.00000 0.00000 -0.05864 -0.06074 -1.23555 D73 0.00581 -0.00005 0.00000 -0.02799 -0.02752 -0.02170 D74 -3.12864 -0.00018 0.00000 -0.03809 -0.03723 3.11732 D75 -2.66244 -0.00038 0.00000 -0.05444 -0.05453 -2.71697 D76 0.48630 -0.00051 0.00000 -0.06455 -0.06424 0.42206 D77 -1.92617 -0.00011 0.00000 -0.04985 -0.04741 -1.97358 D78 1.22786 -0.00024 0.00000 -0.04257 -0.04076 1.18710 D79 0.02332 -0.00009 0.00000 -0.00990 -0.01044 0.01288 D80 -3.10583 -0.00022 0.00000 -0.00262 -0.00379 -3.10962 D81 2.68782 0.00015 0.00000 -0.07405 -0.07291 2.61491 D82 -0.44133 0.00002 0.00000 -0.06677 -0.06626 -0.50759 D83 -0.01960 0.00006 0.00000 -0.00783 -0.00692 -0.02652 D84 3.11215 0.00017 0.00000 -0.01356 -0.01212 3.10003 D85 0.00886 -0.00001 0.00000 0.02178 0.02084 0.02970 D86 -3.13835 0.00008 0.00000 0.02966 0.02849 -3.10985 Item Value Threshold Converged? Maximum Force 0.003273 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.404291 0.001800 NO RMS Displacement 0.087980 0.001200 NO Predicted change in Energy=-1.676388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016272 -0.425846 -0.424679 2 1 0 -0.114645 -0.709511 -1.509478 3 6 0 0.796957 0.853346 -0.313241 4 1 0 1.019823 1.253092 -1.342038 5 6 0 -1.395192 -0.305669 0.142298 6 1 0 -1.937667 -1.260506 0.236364 7 6 0 0.103831 1.932188 0.441618 8 1 0 0.711696 2.817578 0.693031 9 6 0 -1.283015 2.079993 0.306022 10 6 0 -2.055995 0.925890 0.141520 11 6 0 -0.883206 -0.084025 2.252990 12 6 0 -0.010906 1.019936 2.347391 13 1 0 -1.765791 3.043667 0.523570 14 1 0 -3.152840 0.978203 0.183992 15 6 0 1.359436 0.459347 2.548403 16 6 0 -0.065607 -1.316821 2.401476 17 8 0 1.299885 -0.933546 2.555146 18 8 0 2.467586 0.941117 2.717461 19 8 0 -0.308244 -2.513429 2.419995 20 1 0 1.794448 0.625909 0.151810 21 1 0 0.527122 -1.274155 0.076347 22 1 0 -1.943973 -0.081263 2.511380 23 1 0 -0.257654 1.991074 2.787435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125581 0.000000 3 C 1.519899 2.168991 0.000000 4 H 2.175747 2.273074 1.126005 0.000000 5 C 1.495768 2.128674 2.521180 3.235009 0.000000 6 H 2.196678 2.583597 3.499801 4.190021 1.102199 7 C 2.514999 3.291364 1.487997 2.116989 2.710104 8 H 3.506995 4.239604 2.208633 2.585355 3.807486 9 C 2.901343 3.527388 2.492877 2.950073 2.393903 10 C 2.511621 3.028064 2.889880 3.430549 1.397641 11 C 2.835194 3.890770 3.207360 4.281778 2.183181 12 C 3.126450 4.228143 2.785563 3.837793 2.921629 13 H 3.999690 4.576671 3.473534 3.800829 3.391278 14 H 3.489970 3.866116 3.982930 4.451455 2.177015 15 C 3.393428 4.472756 2.942894 3.985084 3.736652 16 C 2.963684 3.958131 3.580969 4.668673 2.809646 17 O 3.296875 4.309554 3.416660 4.477484 3.671445 18 O 4.232160 5.221063 3.461771 4.321212 4.806973 19 O 3.540539 4.328090 4.475179 5.486651 3.353143 20 H 2.171919 2.861443 1.123827 1.795823 3.322909 21 H 1.125136 1.801536 2.179645 2.939651 2.153510 22 H 3.529194 4.461887 4.045328 5.041173 2.442145 23 H 4.027089 5.077113 3.467106 4.385101 3.683174 6 7 8 9 10 6 H 0.000000 7 C 3.795147 0.000000 8 H 4.884510 1.103007 0.000000 9 C 3.404755 1.401276 2.161638 0.000000 10 C 2.191649 2.401571 3.397464 1.398754 0.000000 11 C 2.561792 2.884514 3.660121 2.938283 2.617952 12 C 3.656400 2.115972 2.547661 2.628530 3.009502 13 H 4.317167 2.176601 2.493547 1.099576 2.171442 14 H 2.547785 3.403287 4.310111 2.173724 1.098912 15 C 4.378848 2.860830 3.069728 3.825874 4.204274 16 C 2.862777 3.798133 4.540511 4.172692 3.754837 17 O 3.995672 3.756325 4.228992 4.561946 4.532662 18 O 5.514457 3.427684 3.271479 4.602074 5.205621 19 O 2.998846 4.883369 5.695816 5.149620 4.480514 20 H 4.182630 2.156047 2.503734 3.407187 3.862125 21 H 2.470016 3.254724 4.142058 3.818331 3.393662 22 H 2.562489 3.539972 4.331542 3.157768 2.577430 23 H 4.461298 2.374236 2.451383 2.686388 3.371871 11 12 13 14 15 11 C 0.000000 12 C 1.410159 0.000000 13 H 3.681346 3.240592 0.000000 14 H 3.249665 3.814943 2.511047 0.000000 15 C 2.326363 1.494157 4.532738 5.120575 0.000000 16 C 1.486709 2.338024 5.042918 4.440200 2.281909 17 O 2.361963 2.361659 5.417001 5.394805 1.394182 18 O 3.534749 2.507207 5.211080 6.165146 1.220114 19 O 2.502095 3.546598 6.049975 5.028214 3.411018 20 H 3.476894 2.869693 4.319614 4.959920 2.441442 21 H 2.853631 3.272609 4.909282 4.315881 3.131906 22 H 1.091788 2.230758 3.707874 2.828527 3.347558 23 H 2.232259 1.094363 2.916765 4.023173 2.240158 16 17 18 19 20 16 C 0.000000 17 O 1.426564 0.000000 18 O 3.408108 2.214550 0.000000 19 O 1.221101 2.258401 4.441577 0.000000 20 H 3.506423 2.907321 2.671149 4.406974 0.000000 21 H 2.399870 2.618706 3.955794 2.779627 2.285180 22 H 2.250986 3.354239 4.533164 2.932472 4.476992 23 H 3.335868 3.321640 2.921342 4.519748 3.608507 21 22 23 21 H 0.000000 22 H 3.668608 0.000000 23 H 4.315969 2.685975 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906159 -0.623676 1.499840 2 1 0 1.556970 -0.981374 2.345671 3 6 0 1.039286 0.884699 1.368790 4 1 0 1.823797 1.260727 2.083656 5 6 0 1.311957 -1.366276 0.266472 6 1 0 1.057253 -2.438630 0.271627 7 6 0 1.433022 1.328384 0.004147 8 1 0 1.382250 2.413331 -0.188040 9 6 0 2.336636 0.552144 -0.733762 10 6 0 2.281074 -0.838201 -0.591053 11 6 0 -0.290261 -0.720933 -1.068710 12 6 0 -0.264744 0.688902 -1.084887 13 1 0 2.927764 1.002605 -1.544144 14 1 0 2.861122 -1.491190 -1.257956 15 6 0 -1.411213 1.141700 -0.240443 16 6 0 -1.444176 -1.139947 -0.230134 17 8 0 -2.082521 0.032647 0.272480 18 8 0 -1.873942 2.227816 0.067636 19 8 0 -1.927830 -2.213357 0.093839 20 1 0 0.077666 1.375896 1.680241 21 1 0 -0.150018 -0.895892 1.776098 22 1 0 0.098333 -1.373822 -1.852757 23 1 0 0.052777 1.310723 -1.927591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222595 0.8779315 0.6724456 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 470.4363355882 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999038 0.035988 0.001409 0.025011 Ang= 5.03 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) = -0.492283490432E-01 A.U. after 15 cycles NFock= 14 Conv=0.90D-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 -0.004908130 0.000826509 0.000300747 2 1 -0.000439445 0.000069741 0.000173179 3 6 0.002539394 -0.000477870 -0.001316824 4 1 -0.000651029 -0.000533540 -0.000572885 5 6 0.006460135 -0.000104397 0.004119262 6 1 -0.002549248 0.001619442 -0.001028750 7 6 -0.002469489 0.000498517 0.001773444 8 1 0.001386193 -0.001335719 0.001482821 9 6 -0.003872390 -0.006389922 0.001388496 10 6 0.005266714 0.003208106 0.000479595 11 6 -0.003455690 -0.006330582 -0.005163236 12 6 0.004272416 0.005927863 -0.000549884 13 1 0.000152746 0.000310105 -0.002351481 14 1 -0.000044613 -0.000227383 -0.000335640 15 6 -0.001429265 0.007076715 -0.000405671 16 6 0.005613382 0.003207422 0.001200307 17 8 -0.012589964 -0.016326480 -0.001049423 18 8 0.003271486 0.003970416 -0.000113215 19 8 0.003920589 0.004956553 -0.000048670 20 1 0.000307410 0.000574797 0.000783232 21 1 -0.000009461 0.000381627 -0.000706853 22 1 -0.000052665 -0.000795247 0.001343707 23 1 -0.000719077 -0.000106671 0.000597744 ------------------------------------------------------------------- Cartesian Forces: Max 0.016326480 RMS 0.003703012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011040777 RMS 0.001730138 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 13 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 --- -0.08201 0.00102 0.00332 0.00964 0.01313 Eigenvalues --- 0.01491 0.01562 0.01716 0.02175 0.02621 Eigenvalues --- 0.02741 0.03163 0.03419 0.03646 0.03718 Eigenvalues --- 0.03823 0.03853 0.03999 0.04303 0.04602 Eigenvalues --- 0.05139 0.05430 0.05907 0.06331 0.06820 Eigenvalues --- 0.07132 0.07966 0.08875 0.09171 0.09823 Eigenvalues --- 0.10633 0.10782 0.11588 0.12283 0.13456 Eigenvalues --- 0.13796 0.14636 0.17682 0.18766 0.25080 Eigenvalues --- 0.27084 0.33302 0.37293 0.37774 0.38865 Eigenvalues --- 0.39549 0.40188 0.40384 0.40604 0.42300 Eigenvalues --- 0.42396 0.42485 0.44596 0.45828 0.47045 Eigenvalues --- 0.50998 0.57033 0.78804 0.94377 0.95586 Eigenvalues --- 0.97684 1.44736 1.49187 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D67 1 0.54932 0.52652 -0.16564 0.16311 -0.15447 D76 D69 D82 D81 D75 1 -0.14697 0.14659 0.13436 0.13257 -0.13173 RFO step: Lambda0=3.773379652D-04 Lambda=-2.30049805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02833473 RMS(Int)= 0.00043855 Iteration 2 RMS(Cart)= 0.00051396 RMS(Int)= 0.00018540 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12704 -0.00015 0.00000 0.00074 0.00074 2.12778 R2 2.87219 0.00001 0.00000 0.00253 0.00243 2.87462 R3 2.82659 -0.00381 0.00000 -0.00911 -0.00911 2.81749 R4 2.12620 -0.00061 0.00000 -0.00159 -0.00159 2.12461 R5 2.12784 0.00021 0.00000 0.00051 0.00051 2.12835 R6 2.81191 0.00081 0.00000 0.00313 0.00305 2.81495 R7 2.12373 0.00048 0.00000 -0.00037 -0.00037 2.12336 R8 2.08285 -0.00024 0.00000 -0.00009 -0.00009 2.08276 R9 2.64116 -0.00211 0.00000 -0.00324 -0.00333 2.63783 R10 4.12561 -0.00263 0.00000 -0.00268 -0.00261 4.12300 R11 2.08438 0.00003 0.00000 -0.00126 -0.00126 2.08312 R12 2.64803 0.00020 0.00000 -0.01210 -0.01194 2.63609 R13 3.99861 -0.00273 0.00000 0.07541 0.07536 4.07397 R14 2.64326 -0.00555 0.00000 0.00134 0.00142 2.64468 R15 2.07790 -0.00026 0.00000 -0.00047 -0.00047 2.07743 R16 2.07664 0.00002 0.00000 0.00031 0.00031 2.07695 R17 2.66481 0.00399 0.00000 -0.00374 -0.00359 2.66123 R18 2.80947 -0.00208 0.00000 0.00866 0.00862 2.81810 R19 2.06318 0.00037 0.00000 0.00047 0.00047 2.06365 R20 2.82355 -0.00155 0.00000 -0.00044 -0.00032 2.82323 R21 2.06805 0.00031 0.00000 -0.00230 -0.00230 2.06575 R22 2.63462 0.01104 0.00000 0.03825 0.03819 2.67281 R23 2.30568 0.00452 0.00000 0.00056 0.00056 2.30625 R24 2.69581 -0.01037 0.00000 -0.03949 -0.03965 2.65616 R25 2.30755 -0.00564 0.00000 -0.00166 -0.00166 2.30588 A1 1.90660 -0.00015 0.00000 -0.00160 -0.00160 1.90500 A2 1.88073 -0.00035 0.00000 -0.00449 -0.00450 1.87624 A3 1.85602 0.00007 0.00000 -0.00278 -0.00277 1.85324 A4 1.97996 0.00080 0.00000 0.00376 0.00375 1.98371 A5 1.92143 -0.00024 0.00000 -0.00155 -0.00158 1.91986 A6 1.91454 -0.00016 0.00000 0.00613 0.00613 1.92067 A7 1.91527 -0.00027 0.00000 -0.01044 -0.01047 1.90480 A8 1.98031 -0.00136 0.00000 -0.00137 -0.00149 1.97882 A9 1.91232 0.00100 0.00000 0.00957 0.00965 1.92196 A10 1.87371 0.00058 0.00000 -0.00245 -0.00246 1.87126 A11 1.84861 0.00008 0.00000 0.00817 0.00819 1.85680 A12 1.92864 0.00004 0.00000 -0.00325 -0.00324 1.92540 A13 2.00036 0.00069 0.00000 0.02149 0.02113 2.02149 A14 2.10186 -0.00049 0.00000 -0.00767 -0.00775 2.09411 A15 1.72990 0.00130 0.00000 0.00944 0.00937 1.73927 A16 2.13023 -0.00059 0.00000 -0.02375 -0.02378 2.10645 A17 1.69195 0.00001 0.00000 0.00995 0.00999 1.70195 A18 1.59275 -0.00017 0.00000 0.00840 0.00839 1.60114 A19 2.02741 -0.00041 0.00000 -0.00797 -0.00850 2.01891 A20 2.08105 -0.00108 0.00000 0.00470 0.00459 2.08565 A21 1.74120 0.00109 0.00000 0.00158 0.00140 1.74260 A22 2.07466 0.00144 0.00000 0.02612 0.02548 2.10014 A23 1.74230 -0.00092 0.00000 -0.03334 -0.03299 1.70930 A24 1.64984 -0.00005 0.00000 -0.01621 -0.01614 1.63370 A25 2.06154 0.00032 0.00000 -0.00308 -0.00306 2.05847 A26 2.10346 0.00001 0.00000 0.00913 0.00883 2.11229 A27 2.09873 -0.00017 0.00000 0.00113 0.00073 2.09947 A28 2.05523 0.00129 0.00000 0.00693 0.00689 2.06212 A29 2.11045 -0.00080 0.00000 -0.00332 -0.00334 2.10711 A30 2.10338 -0.00041 0.00000 -0.00171 -0.00175 2.10163 A31 1.86426 -0.00048 0.00000 0.00435 0.00408 1.86833 A32 1.71261 0.00037 0.00000 0.00381 0.00383 1.71644 A33 1.57201 0.00057 0.00000 0.00028 0.00049 1.57250 A34 1.87789 -0.00027 0.00000 -0.00830 -0.00808 1.86981 A35 2.19344 -0.00015 0.00000 0.00833 0.00820 2.20164 A36 2.10921 0.00020 0.00000 -0.00405 -0.00417 2.10504 A37 1.88679 -0.00082 0.00000 -0.00467 -0.00508 1.88172 A38 1.80615 0.00014 0.00000 -0.04192 -0.04167 1.76449 A39 1.56260 0.00062 0.00000 -0.00211 -0.00183 1.56076 A40 1.85731 -0.00036 0.00000 0.00847 0.00814 1.86545 A41 2.19218 -0.00008 0.00000 0.00453 0.00425 2.19642 A42 2.07788 0.00049 0.00000 0.01389 0.01335 2.09124 A43 1.91380 -0.00295 0.00000 -0.01390 -0.01374 1.90006 A44 2.35106 -0.00127 0.00000 0.00104 0.00093 2.35199 A45 2.01819 0.00421 0.00000 0.01303 0.01293 2.03111 A46 1.89059 0.00306 0.00000 0.01356 0.01351 1.90410 A47 2.35297 0.00175 0.00000 0.00071 0.00074 2.35370 A48 2.03963 -0.00480 0.00000 -0.01428 -0.01425 2.02538 A49 1.88471 0.00052 0.00000 0.00049 0.00037 1.88509 D1 0.09003 0.00004 0.00000 -0.02128 -0.02129 0.06874 D2 2.18584 -0.00031 0.00000 -0.03273 -0.03272 2.15312 D3 -1.93276 -0.00048 0.00000 -0.03066 -0.03065 -1.96341 D4 -2.00836 0.00007 0.00000 -0.01690 -0.01689 -2.02525 D5 0.08745 -0.00028 0.00000 -0.02835 -0.02832 0.05912 D6 2.25204 -0.00044 0.00000 -0.02628 -0.02625 2.22578 D7 2.12198 -0.00011 0.00000 -0.02645 -0.02646 2.09552 D8 -2.06540 -0.00046 0.00000 -0.03790 -0.03788 -2.10329 D9 0.09919 -0.00062 0.00000 -0.03583 -0.03582 0.06337 D10 1.20944 -0.00090 0.00000 -0.01544 -0.01568 1.19376 D11 -1.60215 0.00043 0.00000 0.02010 0.02013 -1.58202 D12 2.98991 -0.00006 0.00000 0.00618 0.00639 2.99630 D13 -2.96075 -0.00084 0.00000 -0.01821 -0.01848 -2.97922 D14 0.51085 0.00049 0.00000 0.01733 0.01734 0.52818 D15 -1.18027 0.00000 0.00000 0.00341 0.00359 -1.17668 D16 -0.80412 -0.00070 0.00000 -0.01290 -0.01313 -0.81725 D17 2.66747 0.00062 0.00000 0.02264 0.02268 2.69015 D18 0.97635 0.00014 0.00000 0.00872 0.00894 0.98529 D19 2.97259 -0.00005 0.00000 -0.03654 -0.03626 2.93632 D20 -0.63941 0.00024 0.00000 0.02064 0.02061 -0.61881 D21 1.12064 0.00053 0.00000 0.00379 0.00367 1.12431 D22 -1.19136 -0.00084 0.00000 -0.05227 -0.05203 -1.24339 D23 1.47983 -0.00055 0.00000 0.00490 0.00484 1.48467 D24 -3.04331 -0.00025 0.00000 -0.01195 -0.01210 -3.05540 D25 0.81690 -0.00040 0.00000 -0.04562 -0.04536 0.77153 D26 -2.79510 -0.00011 0.00000 0.01155 0.01150 -2.78360 D27 -1.03505 0.00018 0.00000 -0.00530 -0.00543 -1.04048 D28 -0.58911 -0.00073 0.00000 -0.00188 -0.00186 -0.59096 D29 2.73148 -0.00118 0.00000 -0.01366 -0.01343 2.71805 D30 2.90749 0.00045 0.00000 0.02743 0.02693 2.93442 D31 -0.05511 0.00000 0.00000 0.01565 0.01535 -0.03976 D32 1.17966 0.00062 0.00000 0.01315 0.01296 1.19262 D33 -1.78294 0.00017 0.00000 0.00137 0.00139 -1.78155 D34 0.97829 0.00028 0.00000 0.03163 0.03180 1.01010 D35 -0.96306 0.00056 0.00000 0.03796 0.03796 -0.92511 D36 -3.07854 0.00022 0.00000 0.04168 0.04176 -3.03678 D37 3.00965 0.00127 0.00000 0.05830 0.05839 3.06805 D38 1.06830 0.00155 0.00000 0.06463 0.06455 1.13284 D39 -1.04718 0.00121 0.00000 0.06835 0.06835 -0.97883 D40 -1.13535 0.00065 0.00000 0.03661 0.03676 -1.09859 D41 -3.07671 0.00093 0.00000 0.04294 0.04292 -3.03379 D42 1.09100 0.00059 0.00000 0.04666 0.04672 1.13772 D43 0.61044 0.00043 0.00000 -0.00389 -0.00395 0.60649 D44 -2.74124 0.00129 0.00000 0.03451 0.03434 -2.70690 D45 -3.01427 0.00021 0.00000 0.04549 0.04616 -2.96811 D46 -0.08277 0.00107 0.00000 0.08389 0.08445 0.00168 D47 -1.20198 -0.00058 0.00000 0.00289 0.00308 -1.19890 D48 1.72953 0.00029 0.00000 0.04129 0.04137 1.77090 D49 -1.16924 0.00026 0.00000 0.03724 0.03713 -1.13211 D50 0.79585 -0.00041 0.00000 0.02589 0.02602 0.82187 D51 2.88731 0.00029 0.00000 0.03434 0.03450 2.92181 D52 3.03809 0.00064 0.00000 0.05494 0.05495 3.09305 D53 -1.27999 -0.00003 0.00000 0.04358 0.04384 -1.23615 D54 0.81146 0.00067 0.00000 0.05204 0.05233 0.86379 D55 0.93762 -0.00066 0.00000 0.03840 0.03820 0.97583 D56 2.90272 -0.00132 0.00000 0.02705 0.02709 2.92981 D57 -1.28901 -0.00062 0.00000 0.03550 0.03557 -1.25344 D58 0.01578 -0.00013 0.00000 -0.00440 -0.00437 0.01141 D59 2.97914 0.00028 0.00000 0.00715 0.00699 2.98613 D60 -2.91631 -0.00101 0.00000 -0.04369 -0.04338 -2.95970 D61 0.04705 -0.00061 0.00000 -0.03214 -0.03202 0.01502 D62 0.11190 -0.00015 0.00000 -0.04006 -0.03982 0.07208 D63 -1.81870 0.00022 0.00000 0.00585 0.00604 -1.81266 D64 1.90808 -0.00003 0.00000 -0.04438 -0.04427 1.86382 D65 1.93613 -0.00004 0.00000 -0.03730 -0.03709 1.89904 D66 0.00554 0.00033 0.00000 0.00862 0.00877 0.01431 D67 -2.55087 0.00008 0.00000 -0.04161 -0.04154 -2.59240 D68 -1.67918 -0.00045 0.00000 -0.04785 -0.04770 -1.72688 D69 2.67341 -0.00008 0.00000 -0.00194 -0.00183 2.67158 D70 0.11701 -0.00033 0.00000 -0.05217 -0.05214 0.06486 D71 1.90861 -0.00071 0.00000 0.00340 0.00321 1.91181 D72 -1.23555 -0.00036 0.00000 0.00247 0.00228 -1.23327 D73 -0.02170 -0.00027 0.00000 -0.00056 -0.00049 -0.02220 D74 3.11732 0.00008 0.00000 -0.00149 -0.00142 3.11590 D75 -2.71697 0.00022 0.00000 0.00527 0.00530 -2.71167 D76 0.42206 0.00057 0.00000 0.00435 0.00437 0.42643 D77 -1.97358 0.00054 0.00000 0.00490 0.00513 -1.96846 D78 1.18710 0.00042 0.00000 -0.00764 -0.00755 1.17955 D79 0.01288 -0.00046 0.00000 -0.01491 -0.01497 -0.00209 D80 -3.10962 -0.00057 0.00000 -0.02746 -0.02764 -3.13727 D81 2.61491 -0.00043 0.00000 0.02781 0.02821 2.64312 D82 -0.50759 -0.00055 0.00000 0.01526 0.01554 -0.49206 D83 -0.02652 0.00028 0.00000 0.01460 0.01468 -0.01184 D84 3.10003 0.00033 0.00000 0.02441 0.02464 3.12467 D85 0.02970 -0.00001 0.00000 -0.00878 -0.00891 0.02079 D86 -3.10985 -0.00030 0.00000 -0.00806 -0.00819 -3.11804 Item Value Threshold Converged? Maximum Force 0.011041 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.128339 0.001800 NO RMS Displacement 0.028386 0.001200 NO Predicted change in Energy=-1.070364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033267 -0.429983 -0.426766 2 1 0 -0.150203 -0.696201 -1.514546 3 6 0 0.801794 0.836121 -0.309901 4 1 0 1.029320 1.224952 -1.342149 5 6 0 -1.400908 -0.300252 0.152593 6 1 0 -1.979151 -1.235130 0.232406 7 6 0 0.115538 1.930414 0.432062 8 1 0 0.749909 2.786211 0.715496 9 6 0 -1.264114 2.089256 0.300753 10 6 0 -2.045306 0.937979 0.149364 11 6 0 -0.886638 -0.101737 2.263603 12 6 0 -0.037944 1.016177 2.378423 13 1 0 -1.741312 3.064228 0.474635 14 1 0 -3.141893 1.000491 0.188842 15 6 0 1.348968 0.491196 2.559715 16 6 0 -0.032262 -1.317087 2.393445 17 8 0 1.307319 -0.922565 2.553240 18 8 0 2.447837 1.000526 2.709631 19 8 0 -0.240330 -2.519438 2.393394 20 1 0 1.792381 0.603191 0.166575 21 1 0 0.507258 -1.292546 0.050578 22 1 0 -1.945926 -0.135986 2.526804 23 1 0 -0.311293 1.986748 2.800614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125971 0.000000 3 C 1.521185 2.169211 0.000000 4 H 2.169291 2.260934 1.126274 0.000000 5 C 1.490949 2.121412 2.521338 3.235199 0.000000 6 H 2.206635 2.585989 3.509677 4.193105 1.102149 7 C 2.516188 3.280093 1.489609 2.116719 2.711749 8 H 3.501718 4.232078 2.203856 2.597980 3.803831 9 C 2.896694 3.506406 2.492233 2.950591 2.398002 10 C 2.500310 3.005089 2.885702 3.429328 1.395878 11 C 2.841491 3.894885 3.217655 4.293302 2.181799 12 C 3.156024 4.254415 2.822174 3.876247 2.923180 13 H 3.992425 4.541949 3.470929 3.789464 3.396957 14 H 3.476893 3.838034 3.978496 4.448970 2.173540 15 C 3.417340 4.500781 2.941610 3.983104 3.739311 16 C 2.956441 3.958762 3.555282 4.641506 2.815770 17 O 3.304579 4.326949 3.397956 4.456811 3.672176 18 O 4.247261 5.241409 3.442973 4.298777 4.800345 19 O 3.515964 4.313271 4.433239 5.439370 3.360494 20 H 2.180021 2.878927 1.123632 1.801415 3.318660 21 H 1.124295 1.799304 2.178972 2.924044 2.153173 22 H 3.531045 4.457687 4.067168 5.066857 2.441497 23 H 4.041518 5.083775 3.498315 4.420414 3.664648 6 7 8 9 10 6 H 0.000000 7 C 3.801086 0.000000 8 H 4.883885 1.102339 0.000000 9 C 3.401102 1.394960 2.171186 0.000000 10 C 2.175702 2.394596 3.398484 1.399506 0.000000 11 C 2.569810 2.913509 3.662672 2.965758 2.625553 12 C 3.666341 2.155854 2.553244 2.640399 3.000720 13 H 4.312740 2.176060 2.518231 1.099329 2.172360 14 H 2.520291 3.396287 4.314195 2.173473 1.099077 15 C 4.412816 2.849492 3.004515 3.805904 4.186944 16 C 2.909842 3.796726 4.501595 4.183299 3.764780 17 O 4.035450 3.749563 4.176485 4.555989 4.525521 18 O 5.543738 3.389931 3.169890 4.557040 5.171771 19 O 3.056602 4.875925 5.652064 5.164043 4.499705 20 H 4.196214 2.154950 2.480653 3.401258 3.852301 21 H 2.493710 3.269013 4.139716 3.825824 3.391251 22 H 2.544304 3.592713 4.368936 3.220540 2.610651 23 H 4.444990 2.407362 2.472450 2.677253 3.337040 11 12 13 14 15 11 C 0.000000 12 C 1.408261 0.000000 13 H 3.735534 3.274200 0.000000 14 H 3.256642 3.798554 2.510441 0.000000 15 C 2.331777 1.493986 4.529667 5.103749 0.000000 16 C 1.491272 2.333319 5.079233 4.461081 2.281519 17 O 2.360317 2.366224 5.432243 5.392960 1.414389 18 O 3.540149 2.507798 5.177166 6.131840 1.220412 19 O 2.505960 3.541435 6.091955 5.066460 3.408438 20 H 3.474419 2.900503 4.317243 4.950293 2.436448 21 H 2.873752 3.323599 4.921115 4.312011 3.191548 22 H 1.092034 2.233807 3.807183 2.861466 3.354216 23 H 2.231854 1.093147 2.935319 3.975720 2.247481 16 17 18 19 20 16 C 0.000000 17 O 1.405582 0.000000 18 O 3.409134 2.241321 0.000000 19 O 1.220222 2.229523 4.440315 0.000000 20 H 3.460598 2.873914 2.656056 4.340674 0.000000 21 H 2.404311 2.653356 4.011807 2.748261 2.293210 22 H 2.252752 3.347090 4.542053 2.933888 4.482410 23 H 3.340504 3.338442 2.931503 4.525105 3.643876 21 22 23 21 H 0.000000 22 H 3.672525 0.000000 23 H 4.357349 2.693139 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913234 -0.676495 1.479582 2 1 0 1.584061 -1.050302 2.303032 3 6 0 1.025691 0.838066 1.393217 4 1 0 1.804580 1.192824 2.125318 5 6 0 1.309355 -1.378339 0.225216 6 1 0 1.092581 -2.458399 0.190440 7 6 0 1.433263 1.324616 0.045594 8 1 0 1.332607 2.409629 -0.121041 9 6 0 2.335401 0.576468 -0.710933 10 6 0 2.275552 -0.818267 -0.612196 11 6 0 -0.304840 -0.720940 -1.087204 12 6 0 -0.272637 0.686799 -1.108009 13 1 0 2.959732 1.051542 -1.481024 14 1 0 2.862419 -1.450010 -1.293707 15 6 0 -1.396588 1.159296 -0.244600 16 6 0 -1.457483 -1.121363 -0.229902 17 8 0 -2.079925 0.034242 0.272895 18 8 0 -1.826794 2.253170 0.083683 19 8 0 -1.950662 -2.185355 0.107197 20 1 0 0.057422 1.315902 1.704145 21 1 0 -0.132740 -0.968440 1.770693 22 1 0 0.060943 -1.385271 -1.872956 23 1 0 0.071748 1.307019 -1.939692 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196936 0.8793577 0.6742524 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 470.3985335174 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007259 -0.000474 0.003060 Ang= -0.90 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) = -0.501599613697E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001184672 -0.000684856 0.000204647 2 1 -0.000268960 0.000098458 -0.000011472 3 6 -0.000290487 -0.000025955 -0.000093897 4 1 0.000199680 -0.000031320 -0.000008668 5 6 0.000352044 0.002766252 0.000772505 6 1 -0.000206352 0.000265836 -0.000274190 7 6 0.000225263 0.001005974 -0.000500330 8 1 -0.000014249 -0.000022987 0.000460553 9 6 -0.001765611 -0.003406593 -0.000233813 10 6 0.002798472 0.000297519 -0.000123143 11 6 0.001160007 -0.003991843 -0.000719349 12 6 0.003708973 0.000053813 0.001501838 13 1 0.000267606 -0.000012812 -0.000244920 14 1 -0.000121076 0.000030383 0.000203604 15 6 -0.003132127 -0.001681843 -0.000381724 16 6 -0.002987655 0.002838589 -0.000424671 17 8 0.003384226 0.005426851 0.000426340 18 8 -0.001312496 -0.001542805 -0.000189202 19 8 -0.000836653 -0.001177651 -0.000216373 20 1 -0.000014370 -0.000089476 0.000163003 21 1 0.000069681 -0.000066205 -0.000147155 22 1 0.000085894 -0.000231161 0.000255112 23 1 -0.000117135 0.000181831 -0.000418693 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426851 RMS 0.001457873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004122617 RMS 0.000689746 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 13 15 18 19 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08150 -0.00095 0.00310 0.00905 0.01283 Eigenvalues --- 0.01452 0.01561 0.01711 0.02160 0.02569 Eigenvalues --- 0.02737 0.03212 0.03418 0.03659 0.03726 Eigenvalues --- 0.03834 0.03855 0.04018 0.04298 0.04608 Eigenvalues --- 0.05104 0.05407 0.05905 0.06328 0.06813 Eigenvalues --- 0.07136 0.07966 0.08884 0.09177 0.09858 Eigenvalues --- 0.10626 0.10987 0.11624 0.12383 0.13477 Eigenvalues --- 0.13810 0.14632 0.17691 0.18744 0.25937 Eigenvalues --- 0.27528 0.33363 0.37289 0.37872 0.38867 Eigenvalues --- 0.39549 0.40190 0.40385 0.40605 0.42331 Eigenvalues --- 0.42412 0.42494 0.44623 0.45815 0.47059 Eigenvalues --- 0.51020 0.57006 0.78861 0.94371 0.95716 Eigenvalues --- 0.97684 1.44789 1.49373 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D67 1 0.55068 0.53052 -0.16450 0.15766 -0.15254 D69 D76 D82 D81 D29 1 0.14421 -0.14156 0.13362 0.13162 0.13027 RFO step: Lambda0=4.457472979D-06 Lambda=-2.01865523D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11775655 RMS(Int)= 0.00527420 Iteration 2 RMS(Cart)= 0.00675204 RMS(Int)= 0.00162250 Iteration 3 RMS(Cart)= 0.00001835 RMS(Int)= 0.00162244 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00162244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12778 0.00002 0.00000 0.00263 0.00263 2.13040 R2 2.87462 0.00004 0.00000 0.00270 0.00247 2.87709 R3 2.81749 -0.00112 0.00000 -0.01563 -0.01533 2.80216 R4 2.12461 0.00002 0.00000 -0.00300 -0.00300 2.12161 R5 2.12835 0.00004 0.00000 -0.00001 -0.00001 2.12834 R6 2.81495 -0.00004 0.00000 0.00116 0.00067 2.81562 R7 2.12336 0.00008 0.00000 -0.00022 -0.00022 2.12313 R8 2.08276 -0.00014 0.00000 0.00058 0.00058 2.08333 R9 2.63783 -0.00206 0.00000 -0.01477 -0.01452 2.62330 R10 4.12300 -0.00036 0.00000 -0.06754 -0.06794 4.05506 R11 2.08312 0.00009 0.00000 -0.00214 -0.00214 2.08098 R12 2.63609 -0.00014 0.00000 -0.00453 -0.00369 2.63241 R13 4.07397 -0.00010 0.00000 0.09570 0.09550 4.16947 R14 2.64468 -0.00255 0.00000 -0.02220 -0.02103 2.62365 R15 2.07743 -0.00017 0.00000 -0.00055 -0.00055 2.07688 R16 2.07695 0.00013 0.00000 0.00152 0.00152 2.07847 R17 2.66123 0.00065 0.00000 0.00484 0.00418 2.66540 R18 2.81810 -0.00336 0.00000 0.00039 0.00013 2.81823 R19 2.06365 -0.00001 0.00000 0.00283 0.00283 2.06647 R20 2.82323 -0.00346 0.00000 -0.01377 -0.01340 2.80983 R21 2.06575 0.00003 0.00000 -0.00345 -0.00345 2.06230 R22 2.67281 -0.00412 0.00000 -0.05892 -0.05887 2.61393 R23 2.30625 -0.00185 0.00000 -0.00055 -0.00055 2.30570 R24 2.65616 0.00258 0.00000 0.04856 0.04821 2.70437 R25 2.30588 0.00130 0.00000 0.00246 0.00246 2.30834 A1 1.90500 0.00006 0.00000 -0.00836 -0.00702 1.89798 A2 1.87624 -0.00012 0.00000 -0.01268 -0.01240 1.86383 A3 1.85324 0.00000 0.00000 0.00036 0.00016 1.85340 A4 1.98371 -0.00009 0.00000 -0.00912 -0.01127 1.97244 A5 1.91986 0.00007 0.00000 0.00798 0.00765 1.92750 A6 1.92067 0.00009 0.00000 0.02159 0.02243 1.94310 A7 1.90480 0.00001 0.00000 -0.00798 -0.00643 1.89838 A8 1.97882 -0.00035 0.00000 0.00346 0.00094 1.97976 A9 1.92196 0.00017 0.00000 0.00286 0.00282 1.92478 A10 1.87126 0.00011 0.00000 0.00216 0.00300 1.87426 A11 1.85680 -0.00006 0.00000 -0.00316 -0.00355 1.85325 A12 1.92540 0.00014 0.00000 0.00202 0.00273 1.92813 A13 2.02149 -0.00026 0.00000 0.00749 0.00683 2.02832 A14 2.09411 0.00014 0.00000 -0.00518 -0.00636 2.08775 A15 1.73927 0.00039 0.00000 0.01854 0.01684 1.75611 A16 2.10645 0.00001 0.00000 -0.02429 -0.02416 2.08229 A17 1.70195 -0.00015 0.00000 -0.01118 -0.00828 1.69367 A18 1.60114 0.00008 0.00000 0.04989 0.04845 1.64959 A19 2.01891 0.00025 0.00000 0.01607 0.01574 2.03465 A20 2.08565 -0.00063 0.00000 0.00188 0.00156 2.08720 A21 1.74260 0.00039 0.00000 0.01576 0.01398 1.75658 A22 2.10014 0.00044 0.00000 0.01231 0.01032 2.11046 A23 1.70930 -0.00030 0.00000 -0.04394 -0.04127 1.66803 A24 1.63370 -0.00020 0.00000 -0.04356 -0.04500 1.58870 A25 2.05847 0.00042 0.00000 0.00601 0.00525 2.06372 A26 2.11229 -0.00042 0.00000 -0.01122 -0.01108 2.10121 A27 2.09947 0.00001 0.00000 0.00988 0.00992 2.10938 A28 2.06212 0.00045 0.00000 -0.00414 -0.00529 2.05683 A29 2.10711 -0.00018 0.00000 0.00872 0.00929 2.11639 A30 2.10163 -0.00026 0.00000 -0.00203 -0.00174 2.09989 A31 1.86833 -0.00016 0.00000 0.01371 0.00698 1.87531 A32 1.71644 0.00034 0.00000 0.05249 0.05440 1.77084 A33 1.57250 -0.00005 0.00000 0.00514 0.00903 1.58153 A34 1.86981 -0.00013 0.00000 -0.00868 -0.00780 1.86201 A35 2.20164 -0.00006 0.00000 -0.00426 -0.00522 2.19642 A36 2.10504 0.00016 0.00000 -0.02060 -0.02259 2.08246 A37 1.88172 -0.00036 0.00000 -0.01339 -0.02134 1.86037 A38 1.76449 0.00006 0.00000 -0.09304 -0.08938 1.67511 A39 1.56076 0.00012 0.00000 0.04242 0.04544 1.60621 A40 1.86545 0.00006 0.00000 0.00491 0.00400 1.86945 A41 2.19642 -0.00004 0.00000 -0.00086 -0.00092 2.19550 A42 2.09124 0.00008 0.00000 0.02549 0.02522 2.11645 A43 1.90006 0.00100 0.00000 0.01609 0.01650 1.91657 A44 2.35199 0.00048 0.00000 0.00675 0.00651 2.35850 A45 2.03111 -0.00148 0.00000 -0.02277 -0.02304 2.00808 A46 1.90410 -0.00075 0.00000 -0.01088 -0.01139 1.89271 A47 2.35370 -0.00037 0.00000 -0.00123 -0.00104 2.35266 A48 2.02538 0.00112 0.00000 0.01207 0.01231 2.03769 A49 1.88509 -0.00018 0.00000 -0.00080 -0.00110 1.88399 D1 0.06874 -0.00012 0.00000 -0.15323 -0.15314 -0.08439 D2 2.15312 -0.00020 0.00000 -0.15380 -0.15319 1.99993 D3 -1.96341 -0.00015 0.00000 -0.14640 -0.14672 -2.11012 D4 -2.02525 0.00005 0.00000 -0.12523 -0.12554 -2.15079 D5 0.05912 -0.00003 0.00000 -0.12580 -0.12559 -0.06647 D6 2.22578 0.00003 0.00000 -0.11840 -0.11912 2.10666 D7 2.09552 -0.00005 0.00000 -0.15310 -0.15270 1.94282 D8 -2.10329 -0.00013 0.00000 -0.15367 -0.15275 -2.25604 D9 0.06337 -0.00008 0.00000 -0.14627 -0.14628 -0.08291 D10 1.19376 -0.00010 0.00000 0.06460 0.06448 1.25824 D11 -1.58202 0.00022 0.00000 0.13276 0.13211 -1.44992 D12 2.99630 -0.00014 0.00000 0.06390 0.06614 3.06244 D13 -2.97922 -0.00017 0.00000 0.03945 0.04045 -2.93877 D14 0.52818 0.00015 0.00000 0.10761 0.10808 0.63626 D15 -1.17668 -0.00022 0.00000 0.03875 0.04211 -1.13457 D16 -0.81725 -0.00008 0.00000 0.05994 0.05962 -0.75763 D17 2.69015 0.00024 0.00000 0.12810 0.12724 2.81740 D18 0.98529 -0.00012 0.00000 0.05924 0.06128 1.04657 D19 2.93632 0.00009 0.00000 0.00492 0.00380 2.94012 D20 -0.61881 0.00033 0.00000 0.08356 0.08339 -0.53542 D21 1.12431 0.00016 0.00000 0.04215 0.03909 1.16339 D22 -1.24339 -0.00003 0.00000 -0.00145 -0.00162 -1.24500 D23 1.48467 0.00021 0.00000 0.07718 0.07798 1.56265 D24 -3.05540 0.00003 0.00000 0.03577 0.03367 -3.02173 D25 0.77153 0.00003 0.00000 -0.00295 -0.00273 0.76880 D26 -2.78360 0.00027 0.00000 0.07568 0.07686 -2.70674 D27 -1.04048 0.00009 0.00000 0.03427 0.03255 -1.00793 D28 -0.59096 -0.00023 0.00000 -0.02388 -0.02397 -0.61494 D29 2.71805 -0.00026 0.00000 -0.04082 -0.03982 2.67823 D30 2.93442 0.00017 0.00000 0.04069 0.03906 2.97348 D31 -0.03976 0.00014 0.00000 0.02375 0.02321 -0.01655 D32 1.19262 0.00030 0.00000 0.02670 0.02367 1.21629 D33 -1.78155 0.00027 0.00000 0.00975 0.00782 -1.77373 D34 1.01010 0.00050 0.00000 0.16878 0.16999 1.18009 D35 -0.92511 0.00056 0.00000 0.15425 0.15452 -0.77059 D36 -3.03678 0.00037 0.00000 0.16954 0.16973 -2.86706 D37 3.06805 0.00028 0.00000 0.17809 0.17893 -3.03621 D38 1.13284 0.00034 0.00000 0.16356 0.16345 1.29629 D39 -0.97883 0.00015 0.00000 0.17885 0.17866 -0.80017 D40 -1.09859 0.00028 0.00000 0.16076 0.16196 -0.93663 D41 -3.03379 0.00034 0.00000 0.14623 0.14648 -2.88731 D42 1.13772 0.00016 0.00000 0.16152 0.16169 1.29941 D43 0.60649 0.00004 0.00000 0.00498 0.00521 0.61170 D44 -2.70690 0.00009 0.00000 0.03669 0.03553 -2.67137 D45 -2.96811 0.00023 0.00000 0.08805 0.08950 -2.87862 D46 0.00168 0.00028 0.00000 0.11976 0.11982 0.12150 D47 -1.19890 -0.00017 0.00000 0.01221 0.01530 -1.18359 D48 1.77090 -0.00011 0.00000 0.04392 0.04563 1.81652 D49 -1.13211 0.00017 0.00000 0.16947 0.16854 -0.96357 D50 0.82187 0.00014 0.00000 0.13074 0.13216 0.95403 D51 2.92181 0.00025 0.00000 0.15665 0.15673 3.07854 D52 3.09305 -0.00010 0.00000 0.16061 0.15998 -3.03015 D53 -1.23615 -0.00013 0.00000 0.12187 0.12360 -1.11255 D54 0.86379 -0.00002 0.00000 0.14779 0.14817 1.01196 D55 0.97583 -0.00046 0.00000 0.16376 0.16177 1.13759 D56 2.92981 -0.00049 0.00000 0.12503 0.12538 3.05519 D57 -1.25344 -0.00038 0.00000 0.15094 0.14996 -1.10348 D58 0.01141 -0.00012 0.00000 -0.03672 -0.03682 -0.02541 D59 2.98613 -0.00008 0.00000 -0.01876 -0.02002 2.96611 D60 -2.95970 -0.00013 0.00000 -0.06603 -0.06514 -3.02484 D61 0.01502 -0.00009 0.00000 -0.04807 -0.04834 -0.03332 D62 0.07208 -0.00027 0.00000 -0.19313 -0.19147 -0.11940 D63 -1.81266 -0.00021 0.00000 -0.08424 -0.08442 -1.89708 D64 1.86382 -0.00043 0.00000 -0.14810 -0.14900 1.71481 D65 1.89904 -0.00001 0.00000 -0.13235 -0.13071 1.76833 D66 0.01431 0.00005 0.00000 -0.02346 -0.02365 -0.00935 D67 -2.59240 -0.00017 0.00000 -0.08731 -0.08824 -2.68064 D68 -1.72688 -0.00004 0.00000 -0.20916 -0.20664 -1.93352 D69 2.67158 0.00001 0.00000 -0.10027 -0.09959 2.57199 D70 0.06486 -0.00020 0.00000 -0.16412 -0.16417 -0.09931 D71 1.91181 -0.00006 0.00000 0.06120 0.05611 1.96792 D72 -1.23327 -0.00003 0.00000 0.04580 0.04180 -1.19147 D73 -0.02220 0.00001 0.00000 0.02851 0.02936 0.00716 D74 3.11590 0.00005 0.00000 0.01311 0.01505 3.13096 D75 -2.71167 0.00011 0.00000 0.09500 0.09395 -2.61772 D76 0.42643 0.00015 0.00000 0.07961 0.07965 0.50608 D77 -1.96846 0.00030 0.00000 0.06298 0.06726 -1.90119 D78 1.17955 0.00021 0.00000 0.04669 0.05013 1.22968 D79 -0.00209 -0.00005 0.00000 0.01172 0.01079 0.00870 D80 -3.13727 -0.00014 0.00000 -0.00457 -0.00634 3.13957 D81 2.64312 0.00010 0.00000 0.06184 0.06267 2.70579 D82 -0.49206 0.00002 0.00000 0.04555 0.04553 -0.44652 D83 -0.01184 0.00006 0.00000 0.00605 0.00773 -0.00411 D84 3.12467 0.00014 0.00000 0.01906 0.02116 -3.13736 D85 0.02079 -0.00004 0.00000 -0.02081 -0.02255 -0.00176 D86 -3.11804 -0.00006 0.00000 -0.00864 -0.01117 -3.12921 Item Value Threshold Converged? Maximum Force 0.004123 0.000450 NO RMS Force 0.000690 0.000300 NO Maximum Displacement 0.493858 0.001800 NO RMS Displacement 0.117871 0.001200 NO Predicted change in Energy=-1.971929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123256 -0.458504 -0.464519 2 1 0 -0.317176 -0.607431 -1.565045 3 6 0 0.807176 0.733684 -0.288568 4 1 0 1.127119 1.096860 -1.305536 5 6 0 -1.444061 -0.263185 0.180561 6 1 0 -2.084123 -1.157270 0.260169 7 6 0 0.171151 1.882897 0.414831 8 1 0 0.842307 2.691277 0.744573 9 6 0 -1.198082 2.100098 0.278822 10 6 0 -2.031448 0.994596 0.174157 11 6 0 -0.865817 -0.169044 2.244883 12 6 0 -0.125318 1.018133 2.422924 13 1 0 -1.614217 3.111367 0.388591 14 1 0 -3.123221 1.114964 0.231427 15 6 0 1.292577 0.622179 2.631858 16 6 0 0.105910 -1.296973 2.332180 17 8 0 1.408630 -0.754834 2.570990 18 8 0 2.337601 1.220605 2.828105 19 8 0 0.021008 -2.513533 2.262237 20 1 0 1.746617 0.419611 0.241613 21 1 0 0.372301 -1.399145 -0.103837 22 1 0 -1.902125 -0.329931 2.554702 23 1 0 -0.513774 1.960144 2.813693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127360 0.000000 3 C 1.522489 2.166137 0.000000 4 H 2.165618 2.248986 1.126271 0.000000 5 C 1.482837 2.106066 2.506372 3.266371 0.000000 6 H 2.204189 2.599198 3.498060 4.224288 1.102453 7 C 2.518350 3.218711 1.489962 2.119290 2.696194 8 H 3.509321 4.190491 2.213772 2.612706 3.778153 9 C 2.873021 3.392131 2.492002 2.987179 2.378081 10 C 2.482056 2.920623 2.887901 3.489483 1.388192 11 C 2.824189 3.874112 3.167364 4.263776 2.145846 12 C 3.243114 4.310819 2.881431 3.933982 2.899836 13 H 3.961658 4.396415 3.460500 3.800424 3.385237 14 H 3.458314 3.750712 3.982937 4.519732 2.172892 15 C 3.572115 4.660176 2.962589 3.969354 3.779142 16 C 2.928664 3.980305 3.388755 4.472838 2.846153 17 O 3.413034 4.484073 3.279406 4.305284 3.754159 18 O 4.440337 5.448790 3.506128 4.309010 4.848926 19 O 3.417478 4.289019 4.203461 5.194942 3.397626 20 H 2.183147 2.928834 1.123514 1.798920 3.263490 21 H 1.122708 1.799255 2.184537 2.871214 2.161124 22 H 3.506651 4.422825 4.068878 5.110136 2.418847 23 H 4.092559 5.079807 3.587915 4.517282 3.569595 6 7 8 9 10 6 H 0.000000 7 C 3.788508 0.000000 8 H 4.859007 1.101208 0.000000 9 C 3.375775 1.393009 2.174765 0.000000 10 C 2.154228 2.387141 3.385641 1.388376 0.000000 11 C 2.529812 2.938513 3.653773 3.020729 2.645876 12 C 3.639615 2.206388 2.559799 2.630332 2.948023 13 H 4.296343 2.167341 2.517480 1.099037 2.168129 14 H 2.498719 3.387661 4.298080 2.163076 1.099881 15 C 4.493712 2.786075 2.836505 3.731542 4.150678 16 C 3.018110 3.713766 4.355332 4.178129 3.804819 17 O 4.207275 3.624638 3.941092 4.494398 4.543066 18 O 5.639168 3.309988 2.956330 4.446729 5.116943 19 O 3.206135 4.771168 5.483419 5.167756 4.569422 20 H 4.142640 2.157152 2.496241 3.390674 3.822163 21 H 2.495000 3.328854 4.203838 3.854508 3.403716 22 H 2.445913 3.711352 4.464994 3.402991 2.727286 23 H 4.324899 2.495923 2.579684 2.629341 3.194177 11 12 13 14 15 11 C 0.000000 12 C 1.410470 0.000000 13 H 3.842788 3.276730 0.000000 14 H 3.286115 3.714762 2.507473 0.000000 15 C 2.331190 1.486896 4.435962 5.050166 0.000000 16 C 1.491341 2.328394 5.115646 4.545095 2.276209 17 O 2.371203 2.349113 5.371031 5.432068 1.383234 18 O 3.540220 2.504224 5.014287 6.047683 1.220124 19 O 2.506668 3.538346 6.150123 5.213094 3.403850 20 H 3.344311 2.936067 4.308406 4.919242 2.441405 21 H 2.926187 3.532050 4.953125 4.318775 3.523731 22 H 1.093530 2.234208 4.076452 2.996064 3.334455 23 H 2.231798 1.091322 2.901277 3.767179 2.255243 16 17 18 19 20 16 C 0.000000 17 O 1.431092 0.000000 18 O 3.400674 2.198057 0.000000 19 O 1.221523 2.261381 4.430642 0.000000 20 H 3.163708 2.630505 2.771425 3.957775 0.000000 21 H 2.452668 2.940036 4.395654 2.638858 2.305634 22 H 2.239842 3.337950 4.522631 2.924396 4.384691 23 H 3.350325 3.335513 2.945753 4.539150 3.754758 21 22 23 21 H 0.000000 22 H 3.658423 0.000000 23 H 4.536731 2.690547 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.042240 -0.880067 1.365145 2 1 0 1.851732 -1.232854 2.066006 3 6 0 0.903352 0.630180 1.498704 4 1 0 1.581976 0.984867 2.324629 5 6 0 1.439739 -1.307341 0.001973 6 1 0 1.364084 -2.386251 -0.211648 7 6 0 1.281196 1.371526 0.262732 8 1 0 1.018027 2.440306 0.229422 9 6 0 2.257373 0.848058 -0.581977 10 6 0 2.328709 -0.530716 -0.728548 11 6 0 -0.282543 -0.695251 -1.122190 12 6 0 -0.315817 0.714781 -1.110724 13 1 0 2.860190 1.514191 -1.215034 14 1 0 2.969269 -0.974071 -1.504986 15 6 0 -1.448216 1.118579 -0.235807 16 6 0 -1.392185 -1.156938 -0.239220 17 8 0 -2.071302 -0.006384 0.273663 18 8 0 -1.925156 2.181818 0.125788 19 8 0 -1.823662 -2.247597 0.101965 20 1 0 -0.140906 0.898841 1.814343 21 1 0 0.098408 -1.391200 1.694385 22 1 0 0.028847 -1.321639 -1.962715 23 1 0 0.046238 1.368259 -1.906253 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2211354 0.8843922 0.6795947 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 470.9459340674 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998631 -0.043116 -0.001468 -0.029596 Ang= -6.00 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) = -0.482991704206E-01 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004193403 0.000761946 -0.003362997 2 1 0.000446403 -0.000644856 -0.000187790 3 6 0.001076234 0.000712389 0.000513003 4 1 0.000228148 0.000600094 0.000203316 5 6 -0.004729192 -0.011541755 0.002560328 6 1 0.000645788 -0.001698980 0.000042048 7 6 0.000826967 -0.001820517 0.003789368 8 1 0.000560847 0.000757293 -0.001852164 9 6 0.004528789 0.010058905 -0.000179693 10 6 -0.008577587 0.002560519 -0.002244670 11 6 0.002358901 -0.000733285 0.001600647 12 6 0.000501916 -0.000357958 -0.002265747 13 1 -0.000775533 0.000383736 0.001762888 14 1 -0.000104306 -0.000579003 0.000298548 15 6 -0.002538656 0.014429330 0.000134427 16 6 0.006687914 0.000016329 0.002155065 17 8 -0.014013359 -0.030891291 -0.004585649 18 8 0.005313702 0.008726422 0.001684415 19 8 0.003621307 0.007861414 0.000641066 20 1 -0.000099162 -0.000091801 0.000700303 21 1 -0.000272504 0.000153527 0.001250572 22 1 -0.000517422 0.000708623 -0.001508920 23 1 0.000637404 0.000628916 -0.001148366 ------------------------------------------------------------------- Cartesian Forces: Max 0.030891291 RMS 0.005479326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021684335 RMS 0.002823493 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 16 17 18 28 32 33 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 --- -0.08093 -0.00300 0.00187 0.00961 0.01241 Eigenvalues --- 0.01499 0.01546 0.01722 0.02108 0.02518 Eigenvalues --- 0.02748 0.03210 0.03433 0.03673 0.03742 Eigenvalues --- 0.03813 0.03871 0.04016 0.04273 0.04600 Eigenvalues --- 0.05116 0.05438 0.05933 0.06317 0.06855 Eigenvalues --- 0.07132 0.07967 0.08847 0.09176 0.09828 Eigenvalues --- 0.10636 0.10894 0.11597 0.12471 0.13469 Eigenvalues --- 0.13801 0.14653 0.17641 0.18747 0.26683 Eigenvalues --- 0.29925 0.33324 0.37294 0.37882 0.38866 Eigenvalues --- 0.39550 0.40189 0.40382 0.40604 0.42340 Eigenvalues --- 0.42420 0.42491 0.44631 0.45845 0.47157 Eigenvalues --- 0.51083 0.57042 0.78922 0.94241 0.96240 Eigenvalues --- 0.97631 1.44736 1.49176 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D67 1 0.54949 0.52747 -0.16072 0.15941 -0.15335 D69 D76 D82 D81 D29 1 0.14709 -0.14179 0.13713 0.13549 0.13107 RFO step: Lambda0=6.151183476D-07 Lambda=-5.76786773D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07592340 RMS(Int)= 0.00250982 Iteration 2 RMS(Cart)= 0.00310817 RMS(Int)= 0.00075306 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00075305 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13040 0.00019 0.00000 -0.00274 -0.00274 2.12766 R2 2.87709 0.00269 0.00000 -0.00065 -0.00039 2.87669 R3 2.80216 0.00519 0.00000 0.03158 0.03132 2.83347 R4 2.12161 0.00015 0.00000 0.00105 0.00105 2.12266 R5 2.12834 0.00007 0.00000 0.00243 0.00243 2.13078 R6 2.81562 0.00068 0.00000 -0.00545 -0.00499 2.81063 R7 2.12313 0.00027 0.00000 0.00377 0.00377 2.12690 R8 2.08333 0.00101 0.00000 0.00060 0.00060 2.08394 R9 2.62330 0.00940 0.00000 0.03130 0.03144 2.65474 R10 4.05506 -0.00032 0.00000 -0.03412 -0.03399 4.02107 R11 2.08098 0.00034 0.00000 0.00104 0.00104 2.08202 R12 2.63241 0.00246 0.00000 0.01009 0.00953 2.64194 R13 4.16947 -0.00184 0.00000 -0.05471 -0.05463 4.11484 R14 2.62365 0.00912 0.00000 0.03608 0.03563 2.65928 R15 2.07688 0.00082 0.00000 -0.00009 -0.00009 2.07679 R16 2.07847 0.00006 0.00000 -0.00188 -0.00188 2.07660 R17 2.66540 0.00254 0.00000 0.00512 0.00498 2.67039 R18 2.81823 0.00014 0.00000 -0.00586 -0.00587 2.81236 R19 2.06647 -0.00004 0.00000 0.00090 0.00090 2.06738 R20 2.80983 -0.00021 0.00000 -0.02589 -0.02598 2.78385 R21 2.06230 -0.00010 0.00000 0.00251 0.00251 2.06481 R22 2.61393 0.02168 0.00000 0.11800 0.11813 2.73206 R23 2.30570 0.00910 0.00000 0.00633 0.00633 2.31203 R24 2.70437 -0.01420 0.00000 -0.07826 -0.07808 2.62629 R25 2.30834 -0.00812 0.00000 -0.00181 -0.00181 2.30653 A1 1.89798 0.00011 0.00000 0.00861 0.00954 1.90752 A2 1.86383 0.00054 0.00000 0.01687 0.01714 1.88097 A3 1.85340 0.00010 0.00000 0.00919 0.00909 1.86250 A4 1.97244 0.00005 0.00000 -0.00528 -0.00688 1.96555 A5 1.92750 0.00000 0.00000 0.00062 0.00013 1.92763 A6 1.94310 -0.00077 0.00000 -0.02750 -0.02691 1.91619 A7 1.89838 0.00003 0.00000 0.00047 0.00114 1.89952 A8 1.97976 0.00189 0.00000 0.02480 0.02417 2.00393 A9 1.92478 -0.00071 0.00000 -0.00347 -0.00361 1.92117 A10 1.87426 -0.00080 0.00000 -0.01333 -0.01305 1.86121 A11 1.85325 0.00041 0.00000 0.00049 0.00029 1.85353 A12 1.92813 -0.00091 0.00000 -0.01059 -0.01062 1.91751 A13 2.02832 0.00086 0.00000 -0.01471 -0.01425 2.01407 A14 2.08775 -0.00115 0.00000 -0.00669 -0.00579 2.08196 A15 1.75611 -0.00208 0.00000 -0.06022 -0.06115 1.69496 A16 2.08229 0.00067 0.00000 0.02192 0.02063 2.10292 A17 1.69367 0.00086 0.00000 0.01785 0.01790 1.71157 A18 1.64959 0.00034 0.00000 0.04169 0.04083 1.69042 A19 2.03465 -0.00051 0.00000 0.00429 0.00410 2.03875 A20 2.08720 0.00152 0.00000 -0.00700 -0.00646 2.08074 A21 1.75658 -0.00207 0.00000 0.01506 0.01329 1.76987 A22 2.11046 -0.00106 0.00000 0.00446 0.00425 2.11471 A23 1.66803 0.00103 0.00000 0.00652 0.00780 1.67584 A24 1.58870 0.00113 0.00000 -0.02604 -0.02617 1.56253 A25 2.06372 -0.00095 0.00000 -0.00411 -0.00487 2.05885 A26 2.10121 0.00083 0.00000 -0.02189 -0.02217 2.07904 A27 2.10938 0.00006 0.00000 0.01865 0.01803 2.12741 A28 2.05683 -0.00104 0.00000 0.00409 0.00341 2.06024 A29 2.11639 -0.00016 0.00000 -0.01330 -0.01452 2.10187 A30 2.09989 0.00108 0.00000 -0.00223 -0.00370 2.09620 A31 1.87531 0.00052 0.00000 -0.01071 -0.01321 1.86210 A32 1.77084 -0.00094 0.00000 0.03977 0.04134 1.81218 A33 1.58153 -0.00052 0.00000 0.00436 0.00464 1.58617 A34 1.86201 0.00109 0.00000 -0.00127 -0.00189 1.86012 A35 2.19642 -0.00001 0.00000 -0.01658 -0.01566 2.18076 A36 2.08246 -0.00064 0.00000 0.00107 0.00052 2.08297 A37 1.86037 0.00158 0.00000 0.01946 0.01680 1.87718 A38 1.67511 -0.00041 0.00000 -0.01288 -0.01191 1.66320 A39 1.60621 -0.00124 0.00000 -0.05032 -0.04884 1.55737 A40 1.86945 -0.00023 0.00000 0.01275 0.01233 1.88178 A41 2.19550 0.00055 0.00000 -0.00364 -0.00348 2.19202 A42 2.11645 -0.00026 0.00000 0.01422 0.01319 2.12964 A43 1.91657 -0.00457 0.00000 -0.03203 -0.03271 1.88386 A44 2.35850 -0.00339 0.00000 -0.00954 -0.00923 2.34927 A45 2.00808 0.00796 0.00000 0.04145 0.04173 2.04981 A46 1.89271 0.00430 0.00000 0.02163 0.02107 1.91378 A47 2.35266 0.00139 0.00000 0.00089 0.00104 2.35371 A48 2.03769 -0.00568 0.00000 -0.02217 -0.02202 2.01567 A49 1.88399 -0.00060 0.00000 -0.00184 -0.00239 1.88160 D1 -0.08439 0.00023 0.00000 0.09044 0.09035 0.00596 D2 1.99993 0.00044 0.00000 0.08969 0.09013 2.09006 D3 -2.11012 0.00011 0.00000 0.09151 0.09137 -2.01876 D4 -2.15079 -0.00056 0.00000 0.06688 0.06677 -2.08403 D5 -0.06647 -0.00034 0.00000 0.06614 0.06654 0.00007 D6 2.10666 -0.00068 0.00000 0.06795 0.06778 2.17445 D7 1.94282 0.00041 0.00000 0.10687 0.10706 2.04989 D8 -2.25604 0.00063 0.00000 0.10612 0.10684 -2.14920 D9 -0.08291 0.00030 0.00000 0.10794 0.10808 0.02517 D10 1.25824 0.00008 0.00000 -0.05914 -0.05927 1.19897 D11 -1.44992 -0.00103 0.00000 -0.06585 -0.06580 -1.51572 D12 3.06244 0.00020 0.00000 -0.07621 -0.07519 2.98725 D13 -2.93877 0.00060 0.00000 -0.04049 -0.04016 -2.97893 D14 0.63626 -0.00051 0.00000 -0.04720 -0.04670 0.58956 D15 -1.13457 0.00072 0.00000 -0.05755 -0.05608 -1.19065 D16 -0.75763 0.00004 0.00000 -0.06551 -0.06565 -0.82329 D17 2.81740 -0.00107 0.00000 -0.07223 -0.07219 2.74521 D18 1.04657 0.00016 0.00000 -0.08258 -0.08157 0.96500 D19 2.94012 -0.00014 0.00000 -0.05031 -0.05102 2.88910 D20 -0.53542 -0.00053 0.00000 -0.04384 -0.04409 -0.57950 D21 1.16339 -0.00004 0.00000 -0.06741 -0.06875 1.09464 D22 -1.24500 0.00051 0.00000 -0.04359 -0.04377 -1.28878 D23 1.56265 0.00013 0.00000 -0.03712 -0.03684 1.52580 D24 -3.02173 0.00062 0.00000 -0.06069 -0.06150 -3.08323 D25 0.76880 0.00008 0.00000 -0.05604 -0.05600 0.71280 D26 -2.70674 -0.00031 0.00000 -0.04957 -0.04907 -2.75580 D27 -1.00793 0.00018 0.00000 -0.07314 -0.07373 -1.08166 D28 -0.61494 0.00064 0.00000 -0.01398 -0.01392 -0.62886 D29 2.67823 0.00142 0.00000 0.07177 0.07205 2.75028 D30 2.97348 -0.00053 0.00000 -0.01157 -0.01176 2.96172 D31 -0.01655 0.00025 0.00000 0.07419 0.07421 0.05767 D32 1.21629 -0.00185 0.00000 -0.06082 -0.06234 1.15395 D33 -1.77373 -0.00108 0.00000 0.02494 0.02363 -1.75010 D34 1.18009 -0.00131 0.00000 0.10471 0.10323 1.28332 D35 -0.77059 -0.00230 0.00000 0.09312 0.09271 -0.67788 D36 -2.86706 -0.00140 0.00000 0.08580 0.08488 -2.78218 D37 -3.03621 -0.00067 0.00000 0.07976 0.07864 -2.95757 D38 1.29629 -0.00166 0.00000 0.06817 0.06812 1.36442 D39 -0.80017 -0.00076 0.00000 0.06085 0.06029 -0.73988 D40 -0.93663 0.00022 0.00000 0.11294 0.11218 -0.82445 D41 -2.88731 -0.00077 0.00000 0.10134 0.10166 -2.78565 D42 1.29941 0.00013 0.00000 0.09402 0.09383 1.39324 D43 0.61170 -0.00056 0.00000 -0.02175 -0.02209 0.58961 D44 -2.67137 -0.00105 0.00000 -0.07848 -0.07876 -2.75012 D45 -2.87862 -0.00083 0.00000 -0.01516 -0.01500 -2.89362 D46 0.12150 -0.00132 0.00000 -0.07189 -0.07167 0.04983 D47 -1.18359 0.00096 0.00000 -0.02290 -0.02143 -1.20502 D48 1.81652 0.00047 0.00000 -0.07963 -0.07810 1.73843 D49 -0.96357 -0.00017 0.00000 0.11319 0.11340 -0.85017 D50 0.95403 -0.00021 0.00000 0.12647 0.12592 1.07995 D51 3.07854 -0.00070 0.00000 0.13219 0.13232 -3.07232 D52 -3.03015 0.00053 0.00000 0.10379 0.10401 -2.92615 D53 -1.11255 0.00049 0.00000 0.11708 0.11652 -0.99603 D54 1.01196 0.00000 0.00000 0.12279 0.12292 1.13488 D55 1.13759 0.00137 0.00000 0.10203 0.10238 1.23997 D56 3.05519 0.00133 0.00000 0.11532 0.11490 -3.11310 D57 -1.10348 0.00084 0.00000 0.12103 0.12130 -0.98218 D58 -0.02541 0.00065 0.00000 0.04763 0.04734 0.02193 D59 2.96611 -0.00023 0.00000 -0.03829 -0.03932 2.92679 D60 -3.02484 0.00108 0.00000 0.10808 0.10913 -2.91571 D61 -0.03332 0.00020 0.00000 0.02216 0.02246 -0.01085 D62 -0.11940 0.00017 0.00000 -0.11224 -0.11311 -0.23250 D63 -1.89708 0.00012 0.00000 -0.11000 -0.11098 -2.00806 D64 1.71481 0.00011 0.00000 -0.16498 -0.16586 1.54896 D65 1.76833 -0.00020 0.00000 -0.07238 -0.07286 1.69547 D66 -0.00935 -0.00025 0.00000 -0.07014 -0.07074 -0.08008 D67 -2.68064 -0.00027 0.00000 -0.12512 -0.12561 -2.80625 D68 -1.93352 0.00045 0.00000 -0.10089 -0.10096 -2.03448 D69 2.57199 0.00039 0.00000 -0.09865 -0.09883 2.47315 D70 -0.09931 0.00038 0.00000 -0.15363 -0.15371 -0.25302 D71 1.96792 0.00059 0.00000 0.05622 0.05419 2.02211 D72 -1.19147 0.00080 0.00000 0.08216 0.08078 -1.11069 D73 0.00716 0.00002 0.00000 0.05222 0.05231 0.05948 D74 3.13096 0.00024 0.00000 0.07817 0.07890 -3.07333 D75 -2.61772 -0.00076 0.00000 0.08519 0.08466 -2.53306 D76 0.50608 -0.00055 0.00000 0.11114 0.11124 0.61732 D77 -1.90119 -0.00110 0.00000 0.04774 0.04939 -1.85180 D78 1.22968 -0.00099 0.00000 0.03275 0.03447 1.26415 D79 0.00870 0.00039 0.00000 0.06667 0.06568 0.07438 D80 3.13957 0.00050 0.00000 0.05168 0.05075 -3.09286 D81 2.70579 0.00067 0.00000 0.11282 0.11274 2.81853 D82 -0.44652 0.00078 0.00000 0.09783 0.09781 -0.34871 D83 -0.00411 -0.00039 0.00000 -0.03323 -0.03259 -0.03670 D84 -3.13736 -0.00042 0.00000 -0.02132 -0.02036 3.12547 D85 -0.00176 0.00024 0.00000 -0.01081 -0.01124 -0.01300 D86 -3.12921 0.00001 0.00000 -0.03159 -0.03229 3.12169 Item Value Threshold Converged? Maximum Force 0.021684 0.000450 NO RMS Force 0.002823 0.000300 NO Maximum Displacement 0.291702 0.001800 NO RMS Displacement 0.075998 0.001200 NO Predicted change in Energy=-4.692926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154640 -0.496829 -0.440885 2 1 0 -0.317691 -0.711848 -1.533981 3 6 0 0.786796 0.690730 -0.296857 4 1 0 1.074224 1.054155 -1.324813 5 6 0 -1.495853 -0.248267 0.181684 6 1 0 -2.157312 -1.128208 0.247130 7 6 0 0.212563 1.858878 0.422731 8 1 0 0.921461 2.630875 0.762373 9 6 0 -1.151980 2.135310 0.295591 10 6 0 -2.035275 1.048634 0.156940 11 6 0 -0.843935 -0.213531 2.206922 12 6 0 -0.161438 1.009813 2.392662 13 1 0 -1.511986 3.154464 0.494338 14 1 0 -3.118689 1.202771 0.256984 15 6 0 1.250296 0.699709 2.677278 16 6 0 0.184827 -1.287202 2.267963 17 8 0 1.424549 -0.730622 2.559119 18 8 0 2.238302 1.367453 2.950865 19 8 0 0.175370 -2.498239 2.116050 20 1 0 1.743196 0.367428 0.200684 21 1 0 0.306327 -1.419237 0.004527 22 1 0 -1.859536 -0.423694 2.555115 23 1 0 -0.619802 1.954024 2.696391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125912 0.000000 3 C 1.522281 2.172002 0.000000 4 H 2.167253 2.258306 1.127558 0.000000 5 C 1.499410 2.132248 2.514200 3.251328 0.000000 6 H 2.209683 2.594208 3.503174 4.204348 1.102772 7 C 2.535749 3.273915 1.487320 2.108067 2.723389 8 H 3.519709 4.240582 2.214558 2.620253 3.803954 9 C 2.909508 3.485639 2.489309 2.958139 2.410947 10 C 2.506519 2.984729 2.880644 3.444504 1.404827 11 C 2.750685 3.810460 3.121839 4.214204 2.127861 12 C 3.209206 4.290344 2.869577 3.917709 2.872603 13 H 4.006117 4.526455 3.461268 3.795931 3.417103 14 H 3.487298 3.836524 3.977655 4.483825 2.178251 15 C 3.623326 4.710178 3.010049 4.021612 3.829880 16 C 2.842145 3.877929 3.294372 4.379614 2.873435 17 O 3.398312 4.448508 3.253240 4.288716 3.796526 18 O 4.550350 5.565108 3.621121 4.442370 4.921669 19 O 3.263812 4.093534 4.045427 5.026627 3.405456 20 H 2.181818 2.901922 1.125509 1.801738 3.297101 21 H 1.123263 1.804662 2.184867 2.911096 2.156480 22 H 3.447903 4.379614 4.047068 5.083781 2.407532 23 H 4.008186 5.009410 3.540334 4.455286 3.455619 6 7 8 9 10 6 H 0.000000 7 C 3.817043 0.000000 8 H 4.886207 1.101759 0.000000 9 C 3.415200 1.398054 2.182344 0.000000 10 C 2.182124 2.404145 3.407686 1.407231 0.000000 11 C 2.530292 2.931621 3.646092 3.043868 2.686034 12 C 3.627389 2.177479 2.541329 2.577911 2.917400 13 H 4.338068 2.158180 2.503528 1.098990 2.195948 14 H 2.521469 3.399292 4.314824 2.176939 1.098887 15 C 4.567131 2.739260 2.739415 3.674822 4.155578 16 C 3.097525 3.647393 4.261544 4.170240 3.852454 17 O 4.281716 3.569114 3.844614 4.469411 4.572374 18 O 5.732357 3.276672 2.849526 4.374254 5.115772 19 O 3.288047 4.674739 5.356949 5.152253 4.615774 20 H 4.177684 2.148619 2.472637 3.393590 3.839635 21 H 2.492603 3.306013 4.166068 3.853074 3.405395 22 H 2.431420 3.748439 4.503139 3.486343 2.819552 23 H 4.226460 2.423101 2.563990 2.465750 3.045014 11 12 13 14 15 11 C 0.000000 12 C 1.413107 0.000000 13 H 3.837007 3.166566 0.000000 14 H 3.314013 3.652901 2.539082 0.000000 15 C 2.332605 1.473147 4.291998 5.019853 0.000000 16 C 1.488236 2.326313 5.074773 4.599699 2.291415 17 O 2.353178 2.360546 5.289655 5.447830 1.445744 18 O 3.543042 2.489628 4.826240 5.998455 1.223473 19 O 2.503424 3.535023 6.118020 5.291922 3.420134 20 H 3.325018 2.974064 4.295347 4.933446 2.546935 21 H 2.761769 3.438353 4.946202 4.320810 3.539012 22 H 1.094008 2.228199 4.143767 3.084196 3.308778 23 H 2.233408 1.092649 2.661970 3.572048 2.251874 16 17 18 19 20 16 C 0.000000 17 O 1.389771 0.000000 18 O 3.424954 2.284202 0.000000 19 O 1.220564 2.209350 4.460513 0.000000 20 H 3.072451 2.620967 2.967941 3.786654 0.000000 21 H 2.270537 2.872377 4.492112 2.374852 2.301139 22 H 2.237750 3.298399 4.489666 2.938939 4.375945 23 H 3.366976 3.377209 2.928750 4.559796 3.785445 21 22 23 21 H 0.000000 22 H 3.491069 0.000000 23 H 4.413925 2.685227 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044372 -1.028532 1.249461 2 1 0 1.811174 -1.462689 1.950317 3 6 0 0.862161 0.451100 1.557406 4 1 0 1.548512 0.733457 2.406277 5 6 0 1.516281 -1.271843 -0.152799 6 1 0 1.510580 -2.325681 -0.477604 7 6 0 1.180300 1.367213 0.429734 8 1 0 0.833691 2.408887 0.522745 9 6 0 2.196138 1.019982 -0.465843 10 6 0 2.380673 -0.344229 -0.757694 11 6 0 -0.260737 -0.645129 -1.141346 12 6 0 -0.302477 0.764171 -1.046453 13 1 0 2.686239 1.810445 -1.051290 14 1 0 3.021729 -0.646386 -1.597516 15 6 0 -1.469113 1.126173 -0.222997 16 6 0 -1.352571 -1.161753 -0.271953 17 8 0 -2.070233 -0.096912 0.259592 18 8 0 -1.979112 2.181640 0.127398 19 8 0 -1.731755 -2.271587 0.066077 20 1 0 -0.184827 0.643582 1.922835 21 1 0 0.087358 -1.587863 1.431095 22 1 0 0.020694 -1.204780 -2.038252 23 1 0 0.143492 1.462984 -1.758250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2152916 0.8958865 0.6800962 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.3615510959 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999249 -0.035330 0.004285 -0.015308 Ang= -4.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.453878875836E-01 A.U. after 16 cycles NFock= 15 Conv=0.40D-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 -0.007235144 0.005327582 0.001333235 2 1 0.000131298 0.000136216 0.000727566 3 6 0.005269746 0.000216272 -0.002724048 4 1 0.000347344 -0.000445807 0.000065720 5 6 0.005688196 0.004494728 -0.001553931 6 1 -0.000153473 0.001136311 -0.000012340 7 6 -0.006768901 -0.005208576 0.002964143 8 1 0.000132816 0.000900747 -0.002324905 9 6 -0.005730813 -0.011090383 -0.001840841 10 6 0.011967359 0.004891426 0.007516448 11 6 -0.007190997 0.002863977 -0.002953095 12 6 -0.002452703 0.002750024 -0.001301399 13 1 -0.003222759 -0.000782415 -0.002008540 14 1 0.000034124 0.000327488 -0.002590706 15 6 0.011547739 -0.013351227 -0.002272573 16 6 -0.005039756 -0.001945511 0.002637407 17 8 0.013492527 0.030422490 0.006376988 18 8 -0.007282895 -0.011971979 -0.002125534 19 8 -0.003127878 -0.007258527 0.000498320 20 1 -0.001093902 -0.000513138 0.000542453 21 1 0.000832439 -0.000210396 -0.003782816 22 1 -0.001126989 0.000417652 -0.001981539 23 1 0.000982623 -0.001106954 0.004809985 ------------------------------------------------------------------- Cartesian Forces: Max 0.030422490 RMS 0.006095582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022135028 RMS 0.003283685 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 --- -0.08084 0.00093 0.00190 0.00949 0.01302 Eigenvalues --- 0.01524 0.01565 0.01735 0.02107 0.02524 Eigenvalues --- 0.02739 0.03199 0.03440 0.03624 0.03779 Eigenvalues --- 0.03837 0.03873 0.04042 0.04287 0.04658 Eigenvalues --- 0.05116 0.05425 0.05920 0.06299 0.06846 Eigenvalues --- 0.07123 0.07958 0.08819 0.09171 0.09790 Eigenvalues --- 0.10603 0.10865 0.11584 0.12405 0.13448 Eigenvalues --- 0.13762 0.14586 0.17618 0.18648 0.26874 Eigenvalues --- 0.31702 0.33387 0.37339 0.37972 0.38862 Eigenvalues --- 0.39552 0.40190 0.40381 0.40604 0.42356 Eigenvalues --- 0.42467 0.42533 0.44633 0.45963 0.47131 Eigenvalues --- 0.51123 0.57145 0.78803 0.94100 0.96716 Eigenvalues --- 0.97662 1.44696 1.49188 Eigenvectors required to have negative eigenvalues: R13 R10 R14 R12 D69 1 0.55007 0.52782 0.15908 -0.15834 0.15228 D76 D67 D82 D75 D81 1 -0.14681 -0.14656 0.13386 -0.13222 0.13145 RFO step: Lambda0=8.311662753D-05 Lambda=-6.85483491D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04675954 RMS(Int)= 0.00090052 Iteration 2 RMS(Cart)= 0.00114434 RMS(Int)= 0.00028300 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00028300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12766 -0.00075 0.00000 0.00043 0.00043 2.12809 R2 2.87669 -0.00297 0.00000 -0.00114 -0.00094 2.87575 R3 2.83347 -0.00457 0.00000 -0.01716 -0.01723 2.81624 R4 2.12266 -0.00099 0.00000 0.00035 0.00035 2.12301 R5 2.13078 -0.00012 0.00000 -0.00165 -0.00165 2.12912 R6 2.81063 -0.00019 0.00000 0.00479 0.00501 2.81564 R7 2.12690 -0.00054 0.00000 -0.00248 -0.00248 2.12443 R8 2.08394 -0.00082 0.00000 -0.00070 -0.00070 2.08323 R9 2.65474 -0.00683 0.00000 -0.01466 -0.01465 2.64009 R10 4.02107 0.00048 0.00000 0.04197 0.04195 4.06303 R11 2.08202 0.00000 0.00000 0.00138 0.00138 2.08341 R12 2.64194 -0.00038 0.00000 -0.00675 -0.00692 2.63502 R13 4.11484 0.00130 0.00000 0.01890 0.01892 4.13376 R14 2.65928 -0.01502 0.00000 -0.01841 -0.01857 2.64071 R15 2.07679 -0.00003 0.00000 0.00087 0.00087 2.07766 R16 2.07660 -0.00022 0.00000 0.00176 0.00176 2.07836 R17 2.67039 -0.00102 0.00000 -0.00305 -0.00328 2.66711 R18 2.81236 0.00337 0.00000 0.00435 0.00428 2.81663 R19 2.06738 0.00034 0.00000 -0.00001 -0.00001 2.06737 R20 2.78385 0.00648 0.00000 0.01598 0.01595 2.79980 R21 2.06481 -0.00003 0.00000 -0.00125 -0.00125 2.06356 R22 2.73206 -0.02214 0.00000 -0.06019 -0.06005 2.67201 R23 2.31203 -0.01289 0.00000 -0.00579 -0.00579 2.30624 R24 2.62629 0.01412 0.00000 0.03754 0.03766 2.66394 R25 2.30653 0.00716 0.00000 0.00092 0.00092 2.30745 A1 1.90752 -0.00001 0.00000 0.00026 0.00059 1.90811 A2 1.88097 -0.00023 0.00000 -0.00263 -0.00256 1.87842 A3 1.86250 -0.00083 0.00000 -0.01225 -0.01232 1.85017 A4 1.96555 0.00070 0.00000 0.00880 0.00837 1.97392 A5 1.92763 -0.00083 0.00000 -0.00590 -0.00610 1.92153 A6 1.91619 0.00113 0.00000 0.01058 0.01078 1.92697 A7 1.89952 0.00055 0.00000 0.00074 0.00095 1.90047 A8 2.00393 -0.00351 0.00000 -0.01565 -0.01573 1.98820 A9 1.92117 0.00092 0.00000 0.00199 0.00182 1.92300 A10 1.86121 0.00081 0.00000 0.00515 0.00518 1.86639 A11 1.85353 -0.00032 0.00000 0.00564 0.00560 1.85913 A12 1.91751 0.00175 0.00000 0.00379 0.00374 1.92125 A13 2.01407 -0.00021 0.00000 0.01273 0.01283 2.02690 A14 2.08196 -0.00048 0.00000 -0.00008 0.00025 2.08221 A15 1.69496 0.00468 0.00000 0.02795 0.02751 1.72247 A16 2.10292 0.00004 0.00000 -0.00904 -0.00948 2.09343 A17 1.71157 -0.00077 0.00000 -0.00382 -0.00380 1.70777 A18 1.69042 -0.00224 0.00000 -0.03087 -0.03104 1.65937 A19 2.03875 -0.00131 0.00000 -0.02120 -0.02124 2.01751 A20 2.08074 -0.00062 0.00000 0.00737 0.00741 2.08815 A21 1.76987 0.00456 0.00000 -0.00232 -0.00294 1.76693 A22 2.11471 0.00125 0.00000 0.00433 0.00391 2.11862 A23 1.67584 -0.00065 0.00000 0.01206 0.01245 1.68829 A24 1.56253 -0.00165 0.00000 0.01999 0.01989 1.58242 A25 2.05885 0.00011 0.00000 -0.00311 -0.00319 2.05566 A26 2.07904 0.00360 0.00000 0.03116 0.03117 2.11021 A27 2.12741 -0.00355 0.00000 -0.02457 -0.02469 2.10272 A28 2.06024 0.00262 0.00000 0.00559 0.00534 2.06557 A29 2.10187 -0.00070 0.00000 0.00232 0.00182 2.10369 A30 2.09620 -0.00143 0.00000 0.00315 0.00264 2.09883 A31 1.86210 -0.00061 0.00000 0.01279 0.01187 1.87398 A32 1.81218 0.00383 0.00000 -0.00496 -0.00429 1.80789 A33 1.58617 -0.00057 0.00000 -0.02549 -0.02531 1.56086 A34 1.86012 -0.00258 0.00000 -0.00099 -0.00134 1.85878 A35 2.18076 0.00097 0.00000 0.01137 0.01180 2.19255 A36 2.08297 0.00033 0.00000 0.00105 0.00085 2.08382 A37 1.87718 -0.00220 0.00000 -0.01040 -0.01136 1.86582 A38 1.66320 0.00262 0.00000 0.02208 0.02254 1.68574 A39 1.55737 0.00046 0.00000 0.01088 0.01145 1.56882 A40 1.88178 -0.00029 0.00000 -0.00475 -0.00493 1.87685 A41 2.19202 0.00001 0.00000 0.00501 0.00517 2.19719 A42 2.12964 -0.00003 0.00000 -0.01011 -0.01036 2.11929 A43 1.88386 0.00486 0.00000 0.01695 0.01660 1.90046 A44 2.34927 0.00437 0.00000 0.00682 0.00687 2.35614 A45 2.04981 -0.00919 0.00000 -0.02327 -0.02322 2.02659 A46 1.91378 -0.00223 0.00000 -0.00690 -0.00724 1.90654 A47 2.35371 -0.00208 0.00000 -0.00221 -0.00206 2.35164 A48 2.01567 0.00430 0.00000 0.00918 0.00933 2.02500 A49 1.88160 0.00044 0.00000 0.00011 -0.00006 1.88153 D1 0.00596 0.00039 0.00000 -0.02180 -0.02183 -0.01587 D2 2.09006 -0.00047 0.00000 -0.02488 -0.02472 2.06534 D3 -2.01876 -0.00005 0.00000 -0.03011 -0.03015 -2.04890 D4 -2.08403 0.00023 0.00000 -0.02431 -0.02440 -2.10843 D5 0.00007 -0.00063 0.00000 -0.02739 -0.02729 -0.02722 D6 2.17445 -0.00021 0.00000 -0.03262 -0.03272 2.14172 D7 2.04989 -0.00112 0.00000 -0.04000 -0.03993 2.00995 D8 -2.14920 -0.00198 0.00000 -0.04308 -0.04282 -2.19202 D9 0.02517 -0.00156 0.00000 -0.04831 -0.04825 -0.02308 D10 1.19897 -0.00081 0.00000 0.01437 0.01437 1.21334 D11 -1.51572 0.00074 0.00000 0.00793 0.00790 -1.50782 D12 2.98725 0.00067 0.00000 0.02738 0.02778 3.01504 D13 -2.97893 -0.00054 0.00000 0.01837 0.01858 -2.96035 D14 0.58956 0.00101 0.00000 0.01192 0.01210 0.60167 D15 -1.19065 0.00094 0.00000 0.03138 0.03199 -1.15866 D16 -0.82329 -0.00030 0.00000 0.02477 0.02476 -0.79853 D17 2.74521 0.00125 0.00000 0.01833 0.01828 2.76349 D18 0.96500 0.00119 0.00000 0.03778 0.03816 1.00316 D19 2.88910 0.00186 0.00000 0.04705 0.04668 2.93578 D20 -0.57950 -0.00010 0.00000 0.01707 0.01695 -0.56255 D21 1.09464 0.00047 0.00000 0.04113 0.04064 1.13528 D22 -1.28878 0.00095 0.00000 0.04195 0.04182 -1.24695 D23 1.52580 -0.00101 0.00000 0.01196 0.01209 1.53790 D24 -3.08323 -0.00045 0.00000 0.03602 0.03578 -3.04745 D25 0.71280 0.00187 0.00000 0.05319 0.05310 0.76590 D26 -2.75580 -0.00009 0.00000 0.02321 0.02337 -2.73243 D27 -1.08166 0.00048 0.00000 0.04727 0.04706 -1.03460 D28 -0.62886 -0.00096 0.00000 0.01502 0.01507 -0.61379 D29 2.75028 -0.00307 0.00000 -0.03734 -0.03716 2.71311 D30 2.96172 0.00074 0.00000 0.00271 0.00271 2.96443 D31 0.05767 -0.00138 0.00000 -0.04965 -0.04953 0.00814 D32 1.15395 0.00307 0.00000 0.02925 0.02875 1.18270 D33 -1.75010 0.00096 0.00000 -0.02311 -0.02348 -1.77358 D34 1.28332 -0.00094 0.00000 -0.06398 -0.06455 1.21877 D35 -0.67788 0.00054 0.00000 -0.06575 -0.06583 -0.74371 D36 -2.78218 -0.00027 0.00000 -0.05852 -0.05889 -2.84107 D37 -2.95757 -0.00027 0.00000 -0.04542 -0.04580 -3.00337 D38 1.36442 0.00120 0.00000 -0.04719 -0.04708 1.31734 D39 -0.73988 0.00040 0.00000 -0.03996 -0.04014 -0.78002 D40 -0.82445 -0.00096 0.00000 -0.06318 -0.06348 -0.88793 D41 -2.78565 0.00052 0.00000 -0.06496 -0.06476 -2.85041 D42 1.39324 -0.00029 0.00000 -0.05772 -0.05782 1.33542 D43 0.58961 0.00212 0.00000 0.01309 0.01300 0.60262 D44 -2.75012 0.00256 0.00000 0.02923 0.02927 -2.72085 D45 -2.89362 -0.00044 0.00000 -0.02309 -0.02323 -2.91685 D46 0.04983 0.00000 0.00000 -0.00695 -0.00696 0.04287 D47 -1.20502 -0.00212 0.00000 0.00346 0.00389 -1.20113 D48 1.73843 -0.00169 0.00000 0.01960 0.02016 1.75859 D49 -0.85017 -0.00114 0.00000 -0.07048 -0.07035 -0.92052 D50 1.07995 -0.00096 0.00000 -0.06961 -0.06987 1.01007 D51 -3.07232 -0.00084 0.00000 -0.07774 -0.07770 3.13316 D52 -2.92615 -0.00064 0.00000 -0.05124 -0.05102 -2.97716 D53 -0.99603 -0.00046 0.00000 -0.05037 -0.05054 -1.04657 D54 1.13488 -0.00034 0.00000 -0.05850 -0.05837 1.07651 D55 1.23997 -0.00167 0.00000 -0.05862 -0.05847 1.18150 D56 -3.11310 -0.00149 0.00000 -0.05775 -0.05799 3.11210 D57 -0.98218 -0.00137 0.00000 -0.06588 -0.06582 -1.04801 D58 0.02193 -0.00084 0.00000 -0.02515 -0.02530 -0.00336 D59 2.92679 0.00137 0.00000 0.02691 0.02667 2.95346 D60 -2.91571 -0.00216 0.00000 -0.04853 -0.04819 -2.96389 D61 -0.01085 0.00005 0.00000 0.00354 0.00378 -0.00708 D62 -0.23250 0.00138 0.00000 0.06990 0.06957 -0.16294 D63 -2.00806 -0.00058 0.00000 0.05111 0.05073 -1.95733 D64 1.54896 0.00024 0.00000 0.07832 0.07800 1.62696 D65 1.69547 0.00434 0.00000 0.06937 0.06925 1.76472 D66 -0.08008 0.00238 0.00000 0.05058 0.05041 -0.02967 D67 -2.80625 0.00319 0.00000 0.07780 0.07768 -2.72857 D68 -2.03448 0.00215 0.00000 0.08779 0.08779 -1.94669 D69 2.47315 0.00019 0.00000 0.06900 0.06895 2.54210 D70 -0.25302 0.00100 0.00000 0.09621 0.09622 -0.15679 D71 2.02211 -0.00176 0.00000 -0.03179 -0.03259 1.98952 D72 -1.11069 -0.00159 0.00000 -0.04319 -0.04376 -1.15446 D73 0.05948 -0.00170 0.00000 -0.04355 -0.04347 0.01600 D74 -3.07333 -0.00153 0.00000 -0.05495 -0.05464 -3.12797 D75 -2.53306 0.00001 0.00000 -0.06493 -0.06510 -2.59816 D76 0.61732 0.00018 0.00000 -0.07633 -0.07627 0.54105 D77 -1.85180 -0.00037 0.00000 -0.03614 -0.03553 -1.88733 D78 1.26415 0.00136 0.00000 -0.01154 -0.01088 1.25327 D79 0.07438 -0.00180 0.00000 -0.04000 -0.04034 0.03404 D80 -3.09286 -0.00007 0.00000 -0.01540 -0.01569 -3.10855 D81 2.81853 -0.00256 0.00000 -0.06174 -0.06174 2.75679 D82 -0.34871 -0.00083 0.00000 -0.03714 -0.03709 -0.38580 D83 -0.03670 0.00094 0.00000 0.01280 0.01299 -0.02371 D84 3.12547 -0.00063 0.00000 -0.00732 -0.00680 3.11867 D85 -0.01300 0.00042 0.00000 0.01832 0.01819 0.00519 D86 3.12169 0.00026 0.00000 0.02723 0.02697 -3.13453 Item Value Threshold Converged? Maximum Force 0.022135 0.000450 NO RMS Force 0.003284 0.000300 NO Maximum Displacement 0.235235 0.001800 NO RMS Displacement 0.046787 0.001200 NO Predicted change in Energy=-4.056620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.139343 -0.470411 -0.464587 2 1 0 -0.308664 -0.664789 -1.560823 3 6 0 0.794287 0.720347 -0.302546 4 1 0 1.090901 1.092874 -1.323652 5 6 0 -1.472308 -0.258417 0.167263 6 1 0 -2.123154 -1.145441 0.237069 7 6 0 0.184411 1.872211 0.419452 8 1 0 0.885345 2.664087 0.731078 9 6 0 -1.181859 2.120337 0.292691 10 6 0 -2.034453 1.020569 0.164919 11 6 0 -0.849498 -0.188666 2.223960 12 6 0 -0.130176 1.011932 2.405922 13 1 0 -1.591214 3.126516 0.462461 14 1 0 -3.123780 1.152246 0.239983 15 6 0 1.283983 0.650830 2.660615 16 6 0 0.142520 -1.296298 2.327094 17 8 0 1.417976 -0.754820 2.586447 18 8 0 2.303189 1.275369 2.906716 19 8 0 0.084492 -2.512891 2.240531 20 1 0 1.743086 0.402330 0.209772 21 1 0 0.344459 -1.398593 -0.056484 22 1 0 -1.884447 -0.364355 2.531958 23 1 0 -0.545976 1.961598 2.748974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126138 0.000000 3 C 1.521784 2.172179 0.000000 4 H 2.166877 2.259294 1.126683 0.000000 5 C 1.490292 2.122613 2.513196 3.258659 0.000000 6 H 2.209862 2.599195 3.504826 4.216166 1.102399 7 C 2.524721 3.255914 1.489973 2.113647 2.710700 8 H 3.507802 4.214247 2.203360 2.594779 3.797031 9 C 2.893489 3.457587 2.493879 2.972151 2.399700 10 C 2.492135 2.965967 2.882781 3.462501 1.397074 11 C 2.794993 3.852762 3.148264 4.241821 2.150061 12 C 3.230672 4.310257 2.876708 3.925214 2.902878 13 H 3.988136 4.484708 3.473543 3.810465 3.399860 14 H 3.469336 3.803866 3.978960 4.495778 2.173158 15 C 3.612468 4.699778 3.004157 4.013361 3.826313 16 C 2.924897 3.964628 3.377375 4.464921 2.889592 17 O 3.437287 4.493244 3.303239 4.337030 3.801660 18 O 4.514355 5.526744 3.589457 4.404426 4.910345 19 O 3.396983 4.245038 4.174312 5.168927 3.435800 20 H 2.181737 2.912632 1.124199 1.803769 3.282857 21 H 1.123448 1.796685 2.180091 2.893147 2.156550 22 H 3.469281 4.395931 4.048037 5.083497 2.402678 23 H 4.050554 5.052581 3.556513 4.474409 3.528710 6 7 8 9 10 6 H 0.000000 7 C 3.803201 0.000000 8 H 4.879304 1.102491 0.000000 9 C 3.399182 1.394392 2.182012 0.000000 10 C 2.169026 2.390280 3.398074 1.397402 0.000000 11 C 2.546635 2.927871 3.657400 3.028491 2.665711 12 C 3.651046 2.187489 2.562421 2.607747 2.940823 13 H 4.310844 2.174391 2.533642 1.099450 2.172557 14 H 2.506118 3.390381 4.312762 2.170492 1.099821 15 C 4.550686 2.779144 2.816954 3.721141 4.168599 16 C 3.086137 3.698689 4.334017 4.191202 3.844748 17 O 4.267524 3.621995 3.926196 4.504108 4.575486 18 O 5.707876 3.321435 2.944864 4.437641 5.137851 19 O 3.279860 4.749256 5.451689 5.183100 4.613397 20 H 4.164630 2.152669 2.474474 3.393188 3.828058 21 H 2.497874 3.309122 4.173509 3.851550 3.400086 22 H 2.435896 3.707436 4.481782 3.417841 2.746523 23 H 4.295445 2.442975 2.571784 2.542218 3.127050 11 12 13 14 15 11 C 0.000000 12 C 1.411371 0.000000 13 H 3.826676 3.222288 0.000000 14 H 3.302509 3.697654 2.509182 0.000000 15 C 2.333915 1.481589 4.384936 5.053637 0.000000 16 C 1.490499 2.325618 5.103330 4.584770 2.281552 17 O 2.365031 2.356009 5.350824 5.456221 1.413969 18 O 3.542456 2.498291 4.956562 6.048026 1.220409 19 O 2.504923 3.535225 6.145929 5.265780 3.409454 20 H 3.335824 2.950220 4.313073 4.924395 2.505825 21 H 2.844272 3.478412 4.949015 4.315479 3.530646 22 H 1.094005 2.233275 4.068781 3.014825 3.329579 23 H 2.234144 1.091989 2.770866 3.687161 2.252702 16 17 18 19 20 16 C 0.000000 17 O 1.409699 0.000000 18 O 3.408508 2.237821 0.000000 19 O 1.221049 2.233529 4.440421 0.000000 20 H 3.151222 2.663321 2.889537 3.920897 0.000000 21 H 2.394303 2.924374 4.446038 2.566227 2.295729 22 H 2.240331 3.325873 4.512808 2.928798 4.374854 23 H 3.356471 3.355958 2.934882 4.547204 3.757481 21 22 23 21 H 0.000000 22 H 3.568992 0.000000 23 H 4.467029 2.692333 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.065693 -0.941230 1.321667 2 1 0 1.845793 -1.336106 2.031388 3 6 0 0.910968 0.558665 1.527098 4 1 0 1.606340 0.887718 2.350260 5 6 0 1.489846 -1.301277 -0.060878 6 1 0 1.446475 -2.372231 -0.318677 7 6 0 1.247327 1.370956 0.324158 8 1 0 0.955915 2.433245 0.370065 9 6 0 2.234347 0.925960 -0.554534 10 6 0 2.356370 -0.451844 -0.753276 11 6 0 -0.275219 -0.673593 -1.116018 12 6 0 -0.315078 0.736438 -1.069180 13 1 0 2.777410 1.632509 -1.198476 14 1 0 2.992832 -0.840917 -1.561450 15 6 0 -1.466562 1.122528 -0.220577 16 6 0 -1.389780 -1.157504 -0.252785 17 8 0 -2.084160 -0.049434 0.273777 18 8 0 -1.967784 2.180373 0.124583 19 8 0 -1.807568 -2.256885 0.075507 20 1 0 -0.131240 0.797017 1.874684 21 1 0 0.109722 -1.467937 1.587816 22 1 0 0.038104 -1.274019 -1.975184 23 1 0 0.087283 1.413695 -1.825401 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197870 0.8791129 0.6737276 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 470.3729698887 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 0.020646 -0.004442 0.008640 Ang= 2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.494193071663E-01 A.U. after 15 cycles NFock= 14 Conv=0.83D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302265 0.000236596 0.000222663 2 1 -0.000189138 0.000480875 0.000038631 3 6 0.000764626 0.000767447 -0.000363574 4 1 0.000542156 -0.000117405 0.000197993 5 6 0.000412167 0.000640935 -0.000745413 6 1 0.000600260 -0.000231247 0.000115466 7 6 -0.000173397 -0.000912986 0.000959817 8 1 -0.000994145 0.000813793 -0.000707596 9 6 -0.000546743 -0.001814803 0.000111476 10 6 0.000040748 -0.000147750 0.001690667 11 6 -0.000845443 0.001313853 0.001637871 12 6 -0.001400529 0.000825452 -0.002462790 13 1 0.000050629 0.000013531 -0.000365979 14 1 0.000155940 0.000097509 -0.000743298 15 6 0.002002938 -0.003571583 -0.000766457 16 6 0.000931242 -0.001214302 -0.000003916 17 8 -0.001174640 0.002489638 -0.000010824 18 8 0.000211898 -0.000249505 -0.000156997 19 8 -0.000027690 0.000831707 0.000449590 20 1 -0.000493977 -0.000242923 0.000476190 21 1 0.000047827 -0.000267883 -0.000053827 22 1 -0.000293892 0.000595810 -0.001356691 23 1 0.000681428 -0.000336759 0.001836998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571583 RMS 0.000961596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002519728 RMS 0.000406347 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 28 32 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08061 0.00033 0.00146 0.00869 0.01268 Eigenvalues --- 0.01508 0.01585 0.01747 0.02113 0.02582 Eigenvalues --- 0.02753 0.03218 0.03449 0.03649 0.03801 Eigenvalues --- 0.03862 0.03931 0.04062 0.04294 0.04653 Eigenvalues --- 0.05132 0.05425 0.05930 0.06305 0.06852 Eigenvalues --- 0.07136 0.07972 0.08879 0.09178 0.09799 Eigenvalues --- 0.10634 0.10945 0.11684 0.12469 0.13469 Eigenvalues --- 0.13853 0.14662 0.17637 0.18731 0.26930 Eigenvalues --- 0.31953 0.33403 0.37353 0.38001 0.38867 Eigenvalues --- 0.39552 0.40190 0.40384 0.40604 0.42360 Eigenvalues --- 0.42472 0.42550 0.44636 0.45985 0.47153 Eigenvalues --- 0.51185 0.57221 0.78898 0.94211 0.96790 Eigenvalues --- 0.97706 1.44779 1.49224 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55331 0.52535 -0.15987 0.15864 0.15061 D67 D76 D82 D81 D75 1 -0.14990 -0.14497 0.13241 0.13167 -0.12993 RFO step: Lambda0=4.212599667D-06 Lambda=-2.28079632D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08667127 RMS(Int)= 0.00291008 Iteration 2 RMS(Cart)= 0.00388850 RMS(Int)= 0.00103619 Iteration 3 RMS(Cart)= 0.00000604 RMS(Int)= 0.00103618 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12809 -0.00009 0.00000 0.00030 0.00030 2.12839 R2 2.87575 -0.00021 0.00000 -0.00011 0.00031 2.87606 R3 2.81624 -0.00046 0.00000 0.00598 0.00640 2.82265 R4 2.12301 0.00022 0.00000 -0.00030 -0.00030 2.12271 R5 2.12912 -0.00008 0.00000 -0.00173 -0.00173 2.12739 R6 2.81564 -0.00040 0.00000 -0.00605 -0.00612 2.80952 R7 2.12443 -0.00013 0.00000 0.00018 0.00018 2.12461 R8 2.08323 -0.00016 0.00000 -0.00084 -0.00084 2.08239 R9 2.64009 -0.00074 0.00000 -0.00155 -0.00172 2.63837 R10 4.06303 -0.00043 0.00000 0.01353 0.01357 4.07659 R11 2.08341 -0.00025 0.00000 -0.00307 -0.00307 2.08034 R12 2.63502 -0.00007 0.00000 0.00235 0.00228 2.63730 R13 4.13376 -0.00066 0.00000 -0.00653 -0.00668 4.12708 R14 2.64071 -0.00093 0.00000 0.00193 0.00168 2.64239 R15 2.07766 -0.00006 0.00000 0.00079 0.00079 2.07845 R16 2.07836 -0.00019 0.00000 -0.00340 -0.00340 2.07496 R17 2.66711 -0.00085 0.00000 -0.00548 -0.00561 2.66149 R18 2.81663 0.00042 0.00000 0.00617 0.00621 2.82285 R19 2.06737 -0.00020 0.00000 -0.00470 -0.00470 2.06267 R20 2.79980 0.00188 0.00000 0.02490 0.02489 2.82469 R21 2.06356 0.00002 0.00000 -0.00037 -0.00037 2.06319 R22 2.67201 -0.00252 0.00000 -0.00306 -0.00312 2.66889 R23 2.30624 0.00002 0.00000 0.00305 0.00305 2.30929 R24 2.66394 -0.00068 0.00000 -0.01852 -0.01854 2.64541 R25 2.30745 -0.00086 0.00000 -0.00465 -0.00465 2.30280 A1 1.90811 -0.00013 0.00000 -0.01589 -0.01513 1.89298 A2 1.87842 -0.00008 0.00000 -0.01892 -0.01872 1.85969 A3 1.85017 0.00012 0.00000 0.02384 0.02379 1.87397 A4 1.97392 0.00013 0.00000 0.00761 0.00685 1.98076 A5 1.92153 0.00003 0.00000 0.00608 0.00570 1.92724 A6 1.92697 -0.00008 0.00000 -0.00245 -0.00230 1.92467 A7 1.90047 0.00004 0.00000 0.00535 0.00639 1.90685 A8 1.98820 -0.00034 0.00000 -0.00554 -0.00650 1.98170 A9 1.92300 0.00009 0.00000 -0.00612 -0.00658 1.91642 A10 1.86639 0.00023 0.00000 0.01600 0.01618 1.88257 A11 1.85913 -0.00002 0.00000 -0.01444 -0.01461 1.84453 A12 1.92125 0.00002 0.00000 0.00471 0.00508 1.92632 A13 2.02690 -0.00019 0.00000 -0.01633 -0.01634 2.01056 A14 2.08221 0.00023 0.00000 0.00207 0.00279 2.08500 A15 1.72247 -0.00013 0.00000 0.03353 0.03196 1.75442 A16 2.09343 0.00001 0.00000 0.02127 0.02064 2.11408 A17 1.70777 0.00009 0.00000 -0.01198 -0.00976 1.69801 A18 1.65937 -0.00007 0.00000 -0.03655 -0.03718 1.62219 A19 2.01751 -0.00005 0.00000 0.02272 0.02286 2.04037 A20 2.08815 0.00003 0.00000 0.00767 0.00838 2.09653 A21 1.76693 -0.00006 0.00000 -0.04208 -0.04368 1.72324 A22 2.11862 -0.00004 0.00000 -0.03039 -0.03097 2.08766 A23 1.68829 0.00018 0.00000 0.00891 0.01142 1.69971 A24 1.58242 0.00006 0.00000 0.02929 0.02864 1.61106 A25 2.05566 0.00025 0.00000 0.01589 0.01540 2.07106 A26 2.11021 -0.00011 0.00000 -0.02451 -0.02456 2.08565 A27 2.10272 -0.00011 0.00000 0.01366 0.01361 2.11634 A28 2.06557 -0.00016 0.00000 -0.01401 -0.01448 2.05110 A29 2.10369 0.00022 0.00000 0.01009 0.01030 2.11398 A30 2.09883 0.00001 0.00000 0.00753 0.00746 2.10629 A31 1.87398 0.00014 0.00000 0.01221 0.00748 1.88145 A32 1.80789 -0.00021 0.00000 -0.08957 -0.08774 1.72015 A33 1.56086 -0.00013 0.00000 0.01129 0.01331 1.57417 A34 1.85878 -0.00021 0.00000 0.00733 0.00723 1.86601 A35 2.19255 0.00013 0.00000 0.01291 0.01275 2.20530 A36 2.08382 0.00020 0.00000 0.01329 0.01183 2.09565 A37 1.86582 -0.00008 0.00000 0.00895 0.00463 1.87044 A38 1.68574 -0.00007 0.00000 0.02901 0.03113 1.71687 A39 1.56882 0.00038 0.00000 0.01283 0.01458 1.58340 A40 1.87685 -0.00028 0.00000 -0.01065 -0.01073 1.86612 A41 2.19719 -0.00009 0.00000 0.00098 0.00103 2.19822 A42 2.11929 0.00026 0.00000 -0.01304 -0.01413 2.10516 A43 1.90046 -0.00014 0.00000 -0.00194 -0.00205 1.89841 A44 2.35614 0.00044 0.00000 -0.00601 -0.00596 2.35017 A45 2.02659 -0.00029 0.00000 0.00795 0.00798 2.03456 A46 1.90654 -0.00005 0.00000 -0.00085 -0.00085 1.90569 A47 2.35164 0.00002 0.00000 0.00291 0.00291 2.35455 A48 2.02500 0.00003 0.00000 -0.00206 -0.00206 2.02294 A49 1.88153 0.00069 0.00000 0.00713 0.00698 1.88852 D1 -0.01587 -0.00018 0.00000 -0.09376 -0.09376 -0.10963 D2 2.06534 -0.00008 0.00000 -0.07328 -0.07291 1.99243 D3 -2.04890 -0.00023 0.00000 -0.07599 -0.07614 -2.12504 D4 -2.10843 -0.00008 0.00000 -0.06373 -0.06418 -2.17261 D5 -0.02722 0.00002 0.00000 -0.04325 -0.04334 -0.07056 D6 2.14172 -0.00013 0.00000 -0.04596 -0.04657 2.09516 D7 2.00995 -0.00010 0.00000 -0.07070 -0.07062 1.93933 D8 -2.19202 0.00001 0.00000 -0.05022 -0.04978 -2.24180 D9 -0.02308 -0.00014 0.00000 -0.05294 -0.05300 -0.07608 D10 1.21334 0.00020 0.00000 0.07343 0.07337 1.28671 D11 -1.50782 0.00007 0.00000 0.05103 0.05069 -1.45714 D12 3.01504 0.00017 0.00000 0.07335 0.07454 3.08958 D13 -2.96035 0.00007 0.00000 0.04528 0.04601 -2.91434 D14 0.60167 -0.00007 0.00000 0.02288 0.02333 0.62499 D15 -1.15866 0.00004 0.00000 0.04519 0.04718 -1.11148 D16 -0.79853 0.00014 0.00000 0.05697 0.05681 -0.74172 D17 2.76349 0.00001 0.00000 0.03457 0.03413 2.79762 D18 1.00316 0.00012 0.00000 0.05689 0.05798 1.06115 D19 2.93578 0.00039 0.00000 0.05454 0.05345 2.98923 D20 -0.56255 0.00019 0.00000 0.04822 0.04783 -0.51472 D21 1.13528 0.00024 0.00000 0.05974 0.05743 1.19272 D22 -1.24695 0.00039 0.00000 0.06893 0.06872 -1.17824 D23 1.53790 0.00019 0.00000 0.06261 0.06309 1.60099 D24 -3.04745 0.00024 0.00000 0.07413 0.07270 -2.97475 D25 0.76590 0.00050 0.00000 0.06306 0.06300 0.82890 D26 -2.73243 0.00030 0.00000 0.05674 0.05738 -2.67505 D27 -1.03460 0.00035 0.00000 0.06826 0.06698 -0.96761 D28 -0.61379 0.00020 0.00000 0.01089 0.01055 -0.60324 D29 2.71311 -0.00022 0.00000 -0.01179 -0.01127 2.70185 D30 2.96443 0.00011 0.00000 -0.00303 -0.00423 2.96019 D31 0.00814 -0.00031 0.00000 -0.02572 -0.02605 -0.01791 D32 1.18270 0.00005 0.00000 0.02870 0.02625 1.20895 D33 -1.77358 -0.00037 0.00000 0.00602 0.00443 -1.76915 D34 1.21877 -0.00023 0.00000 -0.14179 -0.14200 1.07676 D35 -0.74371 0.00003 0.00000 -0.11550 -0.11572 -0.85943 D36 -2.84107 -0.00011 0.00000 -0.12082 -0.12113 -2.96220 D37 -3.00337 -0.00044 0.00000 -0.15374 -0.15394 3.12588 D38 1.31734 -0.00017 0.00000 -0.12745 -0.12765 1.18969 D39 -0.78002 -0.00032 0.00000 -0.13277 -0.13306 -0.91308 D40 -0.88793 -0.00043 0.00000 -0.14200 -0.14183 -1.02976 D41 -2.85041 -0.00016 0.00000 -0.11571 -0.11554 -2.96595 D42 1.33542 -0.00031 0.00000 -0.12103 -0.12096 1.21446 D43 0.60262 0.00001 0.00000 -0.01599 -0.01568 0.58694 D44 -2.72085 0.00021 0.00000 0.01663 0.01568 -2.70517 D45 -2.91685 -0.00019 0.00000 -0.01104 -0.00995 -2.92680 D46 0.04287 0.00000 0.00000 0.02157 0.02141 0.06427 D47 -1.20113 0.00005 0.00000 0.01448 0.01685 -1.18428 D48 1.75859 0.00024 0.00000 0.04709 0.04821 1.80680 D49 -0.92052 -0.00057 0.00000 -0.14654 -0.14612 -1.06663 D50 1.01007 -0.00092 0.00000 -0.14515 -0.14476 0.86532 D51 3.13316 -0.00061 0.00000 -0.15458 -0.15409 2.97907 D52 -2.97716 -0.00056 0.00000 -0.16285 -0.16271 -3.13987 D53 -1.04657 -0.00090 0.00000 -0.16146 -0.16135 -1.20792 D54 1.07651 -0.00059 0.00000 -0.17089 -0.17068 0.90584 D55 1.18150 -0.00054 0.00000 -0.13718 -0.13711 1.04440 D56 3.11210 -0.00088 0.00000 -0.13579 -0.13575 2.97635 D57 -1.04801 -0.00057 0.00000 -0.14522 -0.14508 -1.19309 D58 -0.00336 -0.00013 0.00000 -0.00966 -0.00975 -0.01311 D59 2.95346 0.00031 0.00000 0.01325 0.01229 2.96575 D60 -2.96389 -0.00033 0.00000 -0.03797 -0.03754 -3.00143 D61 -0.00708 0.00011 0.00000 -0.01506 -0.01550 -0.02257 D62 -0.16294 0.00032 0.00000 0.14744 0.14790 -0.01504 D63 -1.95733 0.00053 0.00000 0.11561 0.11549 -1.84184 D64 1.62696 0.00071 0.00000 0.17210 0.17151 1.79847 D65 1.76472 0.00005 0.00000 0.05444 0.05508 1.81980 D66 -0.02967 0.00027 0.00000 0.02261 0.02266 -0.00701 D67 -2.72857 0.00045 0.00000 0.07910 0.07869 -2.64988 D68 -1.94669 0.00031 0.00000 0.11664 0.11776 -1.82893 D69 2.54210 0.00052 0.00000 0.08481 0.08535 2.62745 D70 -0.15679 0.00070 0.00000 0.14130 0.14137 -0.01542 D71 1.98952 -0.00020 0.00000 -0.03063 -0.03351 1.95600 D72 -1.15446 -0.00014 0.00000 -0.02926 -0.03159 -1.18604 D73 0.01600 -0.00019 0.00000 -0.00901 -0.00858 0.00742 D74 -3.12797 -0.00014 0.00000 -0.00765 -0.00666 -3.13462 D75 -2.59816 -0.00041 0.00000 -0.06659 -0.06703 -2.66519 D76 0.54105 -0.00035 0.00000 -0.06522 -0.06510 0.47595 D77 -1.88733 -0.00005 0.00000 -0.04702 -0.04363 -1.93096 D78 1.25327 0.00011 0.00000 -0.05482 -0.05213 1.20113 D79 0.03404 -0.00023 0.00000 -0.02895 -0.02956 0.00448 D80 -3.10855 -0.00007 0.00000 -0.03675 -0.03806 3.13657 D81 2.75679 -0.00050 0.00000 -0.07813 -0.07740 2.67939 D82 -0.38580 -0.00034 0.00000 -0.08593 -0.08591 -0.47171 D83 -0.02371 0.00011 0.00000 0.02277 0.02390 0.00019 D84 3.11867 -0.00002 0.00000 0.02892 0.03067 -3.13384 D85 0.00519 0.00006 0.00000 -0.00867 -0.00977 -0.00459 D86 -3.13453 0.00002 0.00000 -0.00976 -0.01130 3.13736 Item Value Threshold Converged? Maximum Force 0.002520 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.366686 0.001800 NO RMS Displacement 0.086668 0.001200 NO Predicted change in Energy=-1.867867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080869 -0.443621 -0.447163 2 1 0 -0.255640 -0.598468 -1.548989 3 6 0 0.812266 0.775549 -0.267556 4 1 0 1.158326 1.134179 -1.276999 5 6 0 -1.427933 -0.292427 0.180247 6 1 0 -2.012375 -1.222641 0.266463 7 6 0 0.136584 1.911613 0.413027 8 1 0 0.768404 2.764704 0.704485 9 6 0 -1.241616 2.087407 0.281283 10 6 0 -2.054488 0.955201 0.169179 11 6 0 -0.877316 -0.121481 2.259017 12 6 0 -0.076867 1.028836 2.399181 13 1 0 -1.674489 3.090210 0.410586 14 1 0 -3.147425 1.041964 0.229312 15 6 0 1.330690 0.559856 2.581240 16 6 0 0.036610 -1.299966 2.344517 17 8 0 1.348163 -0.851783 2.541109 18 8 0 2.407442 1.115578 2.739744 19 8 0 -0.109550 -2.508191 2.282997 20 1 0 1.745514 0.485473 0.288272 21 1 0 0.429624 -1.364541 -0.055912 22 1 0 -1.925153 -0.219812 2.548473 23 1 0 -0.400126 1.988924 2.806297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126296 0.000000 3 C 1.521947 2.161114 0.000000 4 H 2.171102 2.252852 1.125766 0.000000 5 C 1.493681 2.111442 2.521822 3.293555 0.000000 6 H 2.201556 2.602225 3.500933 4.241487 1.101954 7 C 2.516812 3.209962 1.486736 2.122393 2.712875 8 H 3.512963 4.175851 2.214391 2.595560 3.800628 9 C 2.878206 3.396464 2.498125 3.016058 2.389253 10 C 2.496348 2.932890 2.905389 3.527837 1.396163 11 C 2.839281 3.887790 3.169057 4.268949 2.157241 12 C 3.204656 4.274122 2.822445 3.879574 2.914581 13 H 3.970305 4.411282 3.464315 3.833907 3.399424 14 H 3.473952 3.770383 3.999625 4.562561 2.177076 15 C 3.488652 4.573505 2.903605 3.904557 3.755150 16 C 2.922432 3.966976 3.425248 4.505406 2.800729 17 O 3.337439 4.400597 3.289983 4.307903 3.686903 18 O 4.333494 5.331340 3.421120 4.206526 4.821162 19 O 3.423017 4.283982 4.258874 5.248613 3.327056 20 H 2.177098 2.924905 1.124296 1.793232 3.269183 21 H 1.123287 1.812659 2.184305 2.875006 2.157711 22 H 3.524955 4.440703 4.051447 5.096603 2.420949 23 H 4.074825 5.067937 3.520049 4.453388 3.627270 6 7 8 9 10 6 H 0.000000 7 C 3.803032 0.000000 8 H 4.880933 1.100867 0.000000 9 C 3.398632 1.395599 2.162872 0.000000 10 C 2.180420 2.403119 3.395522 1.398291 0.000000 11 C 2.543852 2.927310 3.668110 2.987195 2.629145 12 C 3.655656 2.183956 2.568991 2.638694 2.981495 13 H 4.328466 2.160805 2.481946 1.099869 2.181958 14 H 2.533407 3.402169 4.304339 2.174341 1.098023 15 C 4.439771 2.820334 2.949530 3.773589 4.175376 16 C 2.919353 3.748985 4.443734 4.167144 3.767036 17 O 4.074894 3.692291 4.097351 4.522456 4.524298 18 O 5.578455 3.347250 3.090039 4.506008 5.151926 19 O 3.056107 4.805418 5.573681 5.138867 4.499566 20 H 4.127936 2.153624 2.514532 3.389570 3.830775 21 H 2.467270 3.322493 4.212320 3.850024 3.406271 22 H 2.494161 3.654293 4.422994 3.306151 2.656769 23 H 4.400483 2.453930 2.526838 2.663363 3.280227 11 12 13 14 15 11 C 0.000000 12 C 1.408401 0.000000 13 H 3.790401 3.279660 0.000000 14 H 3.259862 3.759897 2.529370 0.000000 15 C 2.333097 1.494759 4.488377 5.081093 0.000000 16 C 1.493787 2.332206 5.093289 4.482946 2.278074 17 O 2.359168 2.363806 5.405077 5.398239 1.412317 18 O 3.542746 2.509043 5.097677 6.096247 1.222025 19 O 2.507275 3.539085 6.107131 5.103911 3.402375 20 H 3.336385 2.841170 4.300701 4.924835 2.331375 21 H 2.934653 3.465871 4.948709 4.320636 3.386708 22 H 1.091520 2.235525 3.948372 2.909387 3.348055 23 H 2.231823 1.091792 2.928525 3.883971 2.255795 16 17 18 19 20 16 C 0.000000 17 O 1.399888 0.000000 18 O 3.407624 2.243220 0.000000 19 O 1.218587 2.221539 4.435715 0.000000 20 H 3.215010 2.649795 2.616275 4.047495 0.000000 21 H 2.433247 2.801991 4.228291 2.658786 2.296209 22 H 2.248742 3.333772 4.537756 2.933184 4.368034 23 H 3.349742 3.346110 2.941021 4.536774 3.633811 21 22 23 21 H 0.000000 22 H 3.692993 0.000000 23 H 4.486251 2.696422 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963125 -0.771866 1.433746 2 1 0 1.739446 -1.100976 2.180441 3 6 0 0.901017 0.748793 1.441656 4 1 0 1.557742 1.142877 2.266737 5 6 0 1.370864 -1.344210 0.115696 6 1 0 1.211431 -2.429017 0.005796 7 6 0 1.349503 1.368103 0.166627 8 1 0 1.189432 2.451611 0.055743 9 6 0 2.302500 0.727066 -0.626193 10 6 0 2.313601 -0.670688 -0.663331 11 6 0 -0.275402 -0.699043 -1.120126 12 6 0 -0.290118 0.709277 -1.116826 13 1 0 2.926157 1.321113 -1.310205 14 1 0 2.932957 -1.206844 -1.394487 15 6 0 -1.430233 1.130396 -0.246709 16 6 0 -1.399611 -1.147471 -0.244647 17 8 0 -2.068907 -0.024547 0.256125 18 8 0 -1.890474 2.206447 0.104912 19 8 0 -1.836395 -2.228937 0.108349 20 1 0 -0.141055 1.086126 1.695293 21 1 0 -0.020440 -1.206025 1.759136 22 1 0 0.076431 -1.340538 -1.930134 23 1 0 0.062624 1.355839 -1.922766 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2197018 0.8900810 0.6811946 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 471.2465899891 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999197 0.036069 0.005118 0.016676 Ang= 4.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.497698742624E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003534393 0.002708920 -0.000107141 2 1 0.000616295 -0.001835821 0.000033665 3 6 0.001891727 -0.001064255 -0.000285019 4 1 -0.000738425 0.000462155 -0.000377655 5 6 0.001148567 0.000050800 -0.000527519 6 1 -0.001078297 0.000492372 0.000063505 7 6 -0.004860654 -0.000838830 0.002061467 8 1 0.001849695 -0.000129204 -0.000590025 9 6 0.000989201 0.000484929 -0.001108631 10 6 0.004472558 0.000530113 -0.000283674 11 6 0.002359612 -0.003767641 -0.000509141 12 6 0.005140482 -0.001739408 0.000944670 13 1 -0.001849344 -0.001009519 0.000581439 14 1 -0.000448188 0.000037714 0.000078598 15 6 -0.002566884 0.003009011 0.000708117 16 6 -0.006514216 0.004739106 0.000322807 17 8 0.008716629 0.005561530 0.000963375 18 8 -0.003859610 -0.003365172 0.000154461 19 8 -0.002153687 -0.005792803 -0.000239982 20 1 0.000634428 0.000195300 -0.000627717 21 1 0.000108071 0.000423039 -0.000593220 22 1 -0.000751118 0.000449965 0.000082558 23 1 0.000427551 0.000397699 -0.000744938 ------------------------------------------------------------------- Cartesian Forces: Max 0.008716629 RMS 0.002405745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007177584 RMS 0.001222886 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 15 16 18 19 28 32 33 36 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08093 -0.00009 0.00409 0.00876 0.01308 Eigenvalues --- 0.01457 0.01533 0.01725 0.02125 0.02566 Eigenvalues --- 0.02764 0.03219 0.03453 0.03671 0.03805 Eigenvalues --- 0.03862 0.03977 0.04079 0.04275 0.04625 Eigenvalues --- 0.05141 0.05437 0.05934 0.06306 0.06842 Eigenvalues --- 0.07140 0.07980 0.08892 0.09185 0.09859 Eigenvalues --- 0.10577 0.11072 0.11782 0.12511 0.13522 Eigenvalues --- 0.13840 0.14649 0.17626 0.18702 0.26993 Eigenvalues --- 0.32383 0.33514 0.37395 0.38073 0.38880 Eigenvalues --- 0.39559 0.40194 0.40384 0.40606 0.42364 Eigenvalues --- 0.42475 0.42612 0.44647 0.46043 0.47187 Eigenvalues --- 0.51209 0.57398 0.78961 0.94372 0.97095 Eigenvalues --- 0.97746 1.44801 1.49311 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55188 0.52983 -0.16403 0.15703 0.14888 D67 D76 D29 D75 D82 1 -0.14657 -0.14437 0.13306 -0.12955 0.12853 RFO step: Lambda0=2.955959151D-07 Lambda=-1.21129679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02611850 RMS(Int)= 0.00049126 Iteration 2 RMS(Cart)= 0.00054820 RMS(Int)= 0.00010767 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12839 0.00012 0.00000 -0.00022 -0.00022 2.12817 R2 2.87606 0.00044 0.00000 -0.00079 -0.00079 2.87528 R3 2.82265 -0.00160 0.00000 -0.00637 -0.00633 2.81631 R4 2.12271 -0.00050 0.00000 0.00129 0.00129 2.12400 R5 2.12739 0.00026 0.00000 0.00069 0.00069 2.12808 R6 2.80952 0.00125 0.00000 0.00509 0.00505 2.81457 R7 2.12461 0.00017 0.00000 -0.00066 -0.00066 2.12395 R8 2.08239 0.00016 0.00000 0.00039 0.00039 2.08278 R9 2.63837 -0.00210 0.00000 -0.00231 -0.00233 2.63604 R10 4.07659 0.00082 0.00000 0.01973 0.01972 4.09631 R11 2.08034 0.00081 0.00000 0.00241 0.00241 2.08275 R12 2.63730 -0.00102 0.00000 -0.00288 -0.00286 2.63444 R13 4.12708 0.00073 0.00000 -0.02391 -0.02390 4.10318 R14 2.64239 -0.00284 0.00000 -0.00204 -0.00203 2.64035 R15 2.07845 -0.00012 0.00000 -0.00082 -0.00082 2.07764 R16 2.07496 0.00045 0.00000 0.00216 0.00216 2.07712 R17 2.66149 0.00122 0.00000 0.00066 0.00071 2.66220 R18 2.82285 -0.00281 0.00000 -0.00435 -0.00435 2.81849 R19 2.06267 0.00070 0.00000 0.00193 0.00193 2.06460 R20 2.82469 -0.00454 0.00000 -0.00732 -0.00729 2.81740 R21 2.06319 -0.00005 0.00000 0.00142 0.00142 2.06461 R22 2.66889 -0.00253 0.00000 -0.00699 -0.00702 2.66187 R23 2.30929 -0.00491 0.00000 -0.00283 -0.00283 2.30646 R24 2.64541 0.00718 0.00000 0.01937 0.01931 2.66471 R25 2.30280 0.00601 0.00000 0.00359 0.00359 2.30639 A1 1.89298 0.00054 0.00000 0.01075 0.01078 1.90376 A2 1.85969 0.00002 0.00000 0.01257 0.01265 1.87234 A3 1.87397 -0.00064 0.00000 -0.01799 -0.01802 1.85595 A4 1.98076 0.00004 0.00000 0.00115 0.00059 1.98135 A5 1.92724 -0.00035 0.00000 -0.00570 -0.00552 1.92171 A6 1.92467 0.00037 0.00000 -0.00107 -0.00092 1.92375 A7 1.90685 0.00029 0.00000 -0.00140 -0.00122 1.90563 A8 1.98170 -0.00083 0.00000 -0.00014 -0.00072 1.98097 A9 1.91642 0.00036 0.00000 0.00355 0.00368 1.92010 A10 1.88257 -0.00009 0.00000 -0.00939 -0.00926 1.87331 A11 1.84453 -0.00012 0.00000 0.00960 0.00951 1.85403 A12 1.92632 0.00044 0.00000 -0.00174 -0.00153 1.92479 A13 2.01056 0.00062 0.00000 0.00801 0.00815 2.01871 A14 2.08500 -0.00061 0.00000 0.00341 0.00321 2.08821 A15 1.75442 0.00167 0.00000 -0.01398 -0.01400 1.74042 A16 2.11408 -0.00019 0.00000 -0.00813 -0.00811 2.10597 A17 1.69801 -0.00041 0.00000 0.00562 0.00564 1.70365 A18 1.62219 -0.00081 0.00000 -0.00050 -0.00041 1.62178 A19 2.04037 -0.00062 0.00000 -0.01683 -0.01679 2.02358 A20 2.09653 -0.00027 0.00000 -0.00586 -0.00617 2.09035 A21 1.72324 0.00130 0.00000 0.01860 0.01857 1.74181 A22 2.08766 0.00063 0.00000 0.01250 0.01233 2.09999 A23 1.69971 -0.00030 0.00000 0.00404 0.00409 1.70380 A24 1.61106 -0.00025 0.00000 0.00624 0.00635 1.61741 A25 2.07106 -0.00064 0.00000 -0.00920 -0.00929 2.06178 A26 2.08565 0.00235 0.00000 0.02214 0.02209 2.10775 A27 2.11634 -0.00173 0.00000 -0.01488 -0.01482 2.10151 A28 2.05110 0.00173 0.00000 0.00923 0.00913 2.06023 A29 2.11398 -0.00085 0.00000 -0.00567 -0.00560 2.10838 A30 2.10629 -0.00089 0.00000 -0.00370 -0.00365 2.10264 A31 1.88145 -0.00028 0.00000 -0.00401 -0.00411 1.87735 A32 1.72015 0.00101 0.00000 0.02166 0.02169 1.74184 A33 1.57417 -0.00025 0.00000 -0.01126 -0.01130 1.56287 A34 1.86601 0.00025 0.00000 0.00063 0.00060 1.86661 A35 2.20530 -0.00027 0.00000 -0.00474 -0.00475 2.20055 A36 2.09565 -0.00017 0.00000 0.00254 0.00256 2.09821 A37 1.87044 -0.00059 0.00000 0.00311 0.00306 1.87350 A38 1.71687 0.00145 0.00000 0.01756 0.01748 1.73435 A39 1.58340 -0.00066 0.00000 -0.01447 -0.01443 1.56897 A40 1.86612 0.00058 0.00000 0.00203 0.00196 1.86808 A41 2.19822 0.00029 0.00000 0.00053 0.00053 2.19875 A42 2.10516 -0.00094 0.00000 -0.00450 -0.00445 2.10071 A43 1.89841 0.00196 0.00000 0.00430 0.00432 1.90273 A44 2.35017 0.00047 0.00000 0.00342 0.00338 2.35355 A45 2.03456 -0.00243 0.00000 -0.00763 -0.00767 2.02689 A46 1.90569 -0.00125 0.00000 -0.00328 -0.00330 1.90239 A47 2.35455 -0.00101 0.00000 -0.00152 -0.00152 2.35303 A48 2.02294 0.00226 0.00000 0.00480 0.00481 2.02775 A49 1.88852 -0.00155 0.00000 -0.00360 -0.00367 1.88485 D1 -0.10963 0.00079 0.00000 0.09890 0.09892 -0.01070 D2 1.99243 0.00033 0.00000 0.08583 0.08581 2.07824 D3 -2.12504 0.00057 0.00000 0.08618 0.08611 -2.03893 D4 -2.17261 0.00037 0.00000 0.07526 0.07526 -2.09735 D5 -0.07056 -0.00009 0.00000 0.06219 0.06215 -0.00841 D6 2.09516 0.00016 0.00000 0.06254 0.06245 2.15760 D7 1.93933 0.00014 0.00000 0.08027 0.08034 2.01967 D8 -2.24180 -0.00033 0.00000 0.06720 0.06723 -2.17457 D9 -0.07608 -0.00008 0.00000 0.06755 0.06752 -0.00856 D10 1.28671 -0.00095 0.00000 -0.06013 -0.06010 1.22661 D11 -1.45714 -0.00047 0.00000 -0.06671 -0.06672 -1.52385 D12 3.08958 -0.00035 0.00000 -0.05864 -0.05866 3.03091 D13 -2.91434 -0.00025 0.00000 -0.03780 -0.03776 -2.95210 D14 0.62499 0.00024 0.00000 -0.04438 -0.04438 0.58062 D15 -1.11148 0.00036 0.00000 -0.03632 -0.03632 -1.14780 D16 -0.74172 -0.00040 0.00000 -0.04531 -0.04533 -0.78704 D17 2.79762 0.00009 0.00000 -0.05190 -0.05195 2.74568 D18 1.06115 0.00021 0.00000 -0.04383 -0.04389 1.01726 D19 2.98923 0.00020 0.00000 -0.02637 -0.02664 2.96260 D20 -0.51472 -0.00044 0.00000 -0.05402 -0.05398 -0.56871 D21 1.19272 -0.00001 0.00000 -0.03675 -0.03677 1.15595 D22 -1.17824 -0.00004 0.00000 -0.03485 -0.03509 -1.21333 D23 1.60099 -0.00067 0.00000 -0.06250 -0.06244 1.53855 D24 -2.97475 -0.00024 0.00000 -0.04523 -0.04522 -3.01998 D25 0.82890 0.00000 0.00000 -0.02960 -0.02976 0.79914 D26 -2.67505 -0.00064 0.00000 -0.05725 -0.05711 -2.73216 D27 -0.96761 -0.00021 0.00000 -0.03998 -0.03989 -1.00751 D28 -0.60324 -0.00076 0.00000 0.00300 0.00304 -0.60020 D29 2.70185 -0.00062 0.00000 0.00422 0.00417 2.70602 D30 2.96019 -0.00042 0.00000 -0.00793 -0.00785 2.95234 D31 -0.01791 -0.00029 0.00000 -0.00670 -0.00672 -0.02463 D32 1.20895 0.00059 0.00000 -0.01292 -0.01291 1.19604 D33 -1.76915 0.00072 0.00000 -0.01170 -0.01177 -1.78093 D34 1.07676 -0.00023 0.00000 0.00497 0.00480 1.08156 D35 -0.85943 -0.00083 0.00000 -0.00326 -0.00341 -0.86284 D36 -2.96220 -0.00070 0.00000 -0.00586 -0.00592 -2.96812 D37 3.12588 0.00071 0.00000 0.01153 0.01145 3.13733 D38 1.18969 0.00011 0.00000 0.00330 0.00324 1.19293 D39 -0.91308 0.00024 0.00000 0.00070 0.00073 -0.91235 D40 -1.02976 0.00031 0.00000 0.00395 0.00391 -1.02585 D41 -2.96595 -0.00029 0.00000 -0.00428 -0.00430 -2.97025 D42 1.21446 -0.00016 0.00000 -0.00688 -0.00681 1.20766 D43 0.58694 0.00053 0.00000 0.01367 0.01361 0.60055 D44 -2.70517 0.00022 0.00000 -0.00191 -0.00204 -2.70722 D45 -2.92680 -0.00039 0.00000 -0.02090 -0.02115 -2.94795 D46 0.06427 -0.00070 0.00000 -0.03648 -0.03681 0.02746 D47 -1.18428 -0.00079 0.00000 -0.01084 -0.01081 -1.19509 D48 1.80680 -0.00111 0.00000 -0.02642 -0.02646 1.78033 D49 -1.06663 -0.00008 0.00000 0.00423 0.00435 -1.06229 D50 0.86532 0.00095 0.00000 0.01405 0.01421 0.87953 D51 2.97907 0.00002 0.00000 0.00869 0.00876 2.98783 D52 -3.13987 0.00033 0.00000 0.01638 0.01635 -3.12352 D53 -1.20792 0.00136 0.00000 0.02620 0.02622 -1.18170 D54 0.90584 0.00044 0.00000 0.02084 0.02077 0.92661 D55 1.04440 -0.00023 0.00000 0.00210 0.00215 1.04654 D56 2.97635 0.00080 0.00000 0.01192 0.01201 2.98836 D57 -1.19309 -0.00012 0.00000 0.00657 0.00657 -1.18652 D58 -0.01311 0.00008 0.00000 0.01040 0.01036 -0.00275 D59 2.96575 -0.00005 0.00000 0.00898 0.00903 2.97478 D60 -3.00143 0.00003 0.00000 0.02294 0.02264 -2.97879 D61 -0.02257 -0.00010 0.00000 0.02152 0.02132 -0.00125 D62 -0.01504 0.00043 0.00000 0.00293 0.00293 -0.01210 D63 -1.84184 -0.00119 0.00000 -0.01875 -0.01870 -1.86054 D64 1.79847 -0.00079 0.00000 -0.01352 -0.01349 1.78499 D65 1.81980 0.00156 0.00000 0.02593 0.02592 1.84572 D66 -0.00701 -0.00007 0.00000 0.00425 0.00430 -0.00272 D67 -2.64988 0.00033 0.00000 0.00948 0.00950 -2.64038 D68 -1.82893 0.00114 0.00000 0.02385 0.02383 -1.80510 D69 2.62745 -0.00048 0.00000 0.00217 0.00220 2.62965 D70 -0.01542 -0.00008 0.00000 0.00740 0.00741 -0.00801 D71 1.95600 0.00010 0.00000 -0.00916 -0.00914 1.94686 D72 -1.18604 -0.00010 0.00000 -0.01288 -0.01288 -1.19892 D73 0.00742 -0.00005 0.00000 -0.01337 -0.01336 -0.00594 D74 -3.13462 -0.00025 0.00000 -0.01710 -0.01711 3.13146 D75 -2.66519 0.00037 0.00000 -0.00896 -0.00892 -2.67411 D76 0.47595 0.00017 0.00000 -0.01268 -0.01266 0.46329 D77 -1.93096 0.00008 0.00000 -0.00460 -0.00460 -1.93555 D78 1.20113 0.00027 0.00000 0.00811 0.00810 1.20923 D79 0.00448 0.00015 0.00000 0.00601 0.00606 0.01054 D80 3.13657 0.00034 0.00000 0.01872 0.01875 -3.12786 D81 2.67939 0.00016 0.00000 0.00271 0.00277 2.68216 D82 -0.47171 0.00036 0.00000 0.01542 0.01546 -0.45624 D83 0.00019 -0.00018 0.00000 -0.01444 -0.01445 -0.01426 D84 -3.13384 -0.00035 0.00000 -0.02460 -0.02452 3.12482 D85 -0.00459 0.00014 0.00000 0.01716 0.01715 0.01256 D86 3.13736 0.00030 0.00000 0.02009 0.02011 -3.12572 Item Value Threshold Converged? Maximum Force 0.007178 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.129257 0.001800 NO RMS Displacement 0.026075 0.001200 NO Predicted change in Energy=-6.733731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077403 -0.443221 -0.445603 2 1 0 -0.227067 -0.656088 -1.541305 3 6 0 0.803177 0.788303 -0.294003 4 1 0 1.089926 1.166204 -1.315344 5 6 0 -1.428561 -0.286977 0.163528 6 1 0 -2.026727 -1.209436 0.241157 7 6 0 0.136489 1.910507 0.423296 8 1 0 0.786529 2.752814 0.710840 9 6 0 -1.238965 2.095911 0.292034 10 6 0 -2.046687 0.963519 0.159806 11 6 0 -0.872118 -0.128934 2.252598 12 6 0 -0.068973 1.019949 2.392881 13 1 0 -1.690299 3.086313 0.447484 14 1 0 -3.141212 1.050495 0.210922 15 6 0 1.331936 0.551478 2.594821 16 6 0 0.033476 -1.308764 2.364055 17 8 0 1.354683 -0.856502 2.559683 18 8 0 2.405805 1.102086 2.777368 19 8 0 -0.121591 -2.518799 2.327189 20 1 0 1.763954 0.513247 0.220300 21 1 0 0.440488 -1.343723 -0.016426 22 1 0 -1.925109 -0.215782 2.530653 23 1 0 -0.391976 1.983966 2.792876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126177 0.000000 3 C 1.521531 2.168740 0.000000 4 H 2.170105 2.259707 1.126131 0.000000 5 C 1.490329 2.118086 2.519170 3.262142 0.000000 6 H 2.204221 2.592709 3.505099 4.216620 1.102162 7 C 2.518088 3.252574 1.489407 2.117994 2.710312 8 H 3.506905 4.209531 2.206647 2.591294 3.800856 9 C 2.887997 3.458116 2.494719 2.978549 2.393870 10 C 2.494697 2.971181 2.891085 3.472102 1.394931 11 C 2.830307 3.884286 3.183255 4.272845 2.167676 12 C 3.193420 4.279243 2.834370 3.887850 2.920025 13 H 3.982041 4.483513 3.471034 3.811041 3.395323 14 H 3.471186 3.804597 3.985210 4.499489 2.173534 15 C 3.495689 4.582166 2.946350 3.965583 3.772868 16 C 2.942047 3.968086 3.472089 4.558457 2.832652 17 O 3.354611 4.400023 3.339621 4.379187 3.716499 18 O 4.352222 5.354823 3.478534 4.299528 4.843967 19 O 3.463864 4.294888 4.320043 5.321190 3.372036 20 H 2.179186 2.904266 1.123946 1.799686 3.291767 21 H 1.123970 1.801036 2.180397 2.899775 2.154632 22 H 3.510533 4.433741 4.053444 5.078584 2.419692 23 H 4.059303 5.077618 3.519492 4.443224 3.625626 6 7 8 9 10 6 H 0.000000 7 C 3.800884 0.000000 8 H 4.882053 1.102141 0.000000 9 C 3.398305 1.394088 2.170150 0.000000 10 C 2.174569 2.394258 3.395929 1.397215 0.000000 11 C 2.558613 2.919409 3.665051 2.988030 2.636825 12 C 3.665089 2.171307 2.562024 2.634413 2.983482 13 H 4.313840 2.172616 2.513018 1.099438 2.171641 14 H 2.519976 3.395298 4.309868 2.172099 1.099164 15 C 4.463314 2.826937 2.948344 3.781222 4.184994 16 C 2.959899 3.760433 4.449340 4.183801 3.788016 17 O 4.115101 3.701957 4.094897 4.537178 4.543259 18 O 5.605608 3.368233 3.101208 4.522049 5.166771 19 O 3.113761 4.828060 5.588128 5.165842 4.531013 20 H 4.163812 2.154573 2.492319 3.395217 3.837628 21 H 2.484256 3.297845 4.174959 3.840155 3.397125 22 H 2.497893 3.634864 4.413305 3.290308 2.650745 23 H 4.402443 2.428905 2.512941 2.642751 3.272987 11 12 13 14 15 11 C 0.000000 12 C 1.408777 0.000000 13 H 3.776992 3.268506 0.000000 14 H 3.272351 3.768359 2.511108 0.000000 15 C 2.331937 1.490903 4.491142 5.093236 0.000000 16 C 1.491483 2.331144 5.095228 4.503413 2.280296 17 O 2.362689 2.361290 5.411016 5.419076 1.408602 18 O 3.540561 2.505814 5.113080 6.112177 1.220528 19 O 2.506054 3.539749 6.116487 5.131915 3.407487 20 H 3.389912 2.887296 4.313253 4.934508 2.413804 21 H 2.889137 3.413394 4.937680 4.314225 3.347399 22 H 1.092542 2.234110 3.911337 2.909212 3.346812 23 H 2.233111 1.092545 2.898565 3.885377 2.250138 16 17 18 19 20 16 C 0.000000 17 O 1.410106 0.000000 18 O 3.407488 2.233454 0.000000 19 O 1.220488 2.235323 4.438604 0.000000 20 H 3.303023 2.741611 2.701352 4.145788 0.000000 21 H 2.415278 2.776594 4.201160 2.681280 2.292583 22 H 2.249093 3.341916 4.533703 2.932228 4.413433 23 H 3.347681 3.342672 2.933518 4.534850 3.664587 21 22 23 21 H 0.000000 22 H 3.654573 0.000000 23 H 4.433812 2.694095 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.973890 -0.773718 1.430761 2 1 0 1.709368 -1.140154 2.200873 3 6 0 0.954480 0.747613 1.445947 4 1 0 1.671719 1.119044 2.230663 5 6 0 1.382714 -1.350306 0.118706 6 1 0 1.231869 -2.436344 0.006785 7 6 0 1.358918 1.359724 0.149767 8 1 0 1.192903 2.445299 0.056591 9 6 0 2.302742 0.720639 -0.652884 10 6 0 2.314570 -0.676411 -0.670815 11 6 0 -0.286587 -0.701223 -1.102335 12 6 0 -0.293679 0.707531 -1.098488 13 1 0 2.910818 1.291530 -1.369187 14 1 0 2.930612 -1.219292 -1.401523 15 6 0 -1.432498 1.136174 -0.237007 16 6 0 -1.419630 -1.144084 -0.239427 17 8 0 -2.079260 -0.007253 0.271356 18 8 0 -1.899237 2.212344 0.100190 19 8 0 -1.873504 -2.226184 0.096204 20 1 0 -0.062694 1.116306 1.750376 21 1 0 -0.030262 -1.176002 1.735973 22 1 0 0.069383 -1.340674 -1.913528 23 1 0 0.062763 1.353397 -1.904380 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202739 0.8803269 0.6749672 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 470.5083597438 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000397 -0.003158 0.002621 Ang= 0.47 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) = -0.503948578578E-01 A.U. after 14 cycles NFock= 13 Conv=0.93D-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 -0.000477177 -0.000022868 -0.000124112 2 1 -0.000021776 -0.000164748 -0.000006223 3 6 0.000291959 0.000069291 0.000060379 4 1 -0.000046230 0.000025286 -0.000062049 5 6 0.000411780 0.000184736 -0.000033713 6 1 -0.000310227 0.000185774 0.000089142 7 6 0.000069389 0.000299819 0.000425646 8 1 0.000270297 -0.000044466 0.000039757 9 6 -0.000900363 -0.000564849 -0.000243274 10 6 0.000789642 -0.000103754 -0.000232333 11 6 0.000849118 -0.002757170 0.000042987 12 6 0.002452348 0.000351384 0.000201924 13 1 -0.000048479 -0.000018557 0.000144680 14 1 -0.000098874 0.000037027 0.000140867 15 6 -0.001947105 0.000867258 -0.000209917 16 6 -0.000891461 0.001829999 0.000092161 17 8 -0.000552113 -0.000908944 -0.000230627 18 8 -0.000212703 0.000031346 -0.000037885 19 8 0.000186809 0.000468464 0.000033776 20 1 0.000076985 0.000034213 0.000085171 21 1 0.000055749 0.000067713 -0.000047843 22 1 -0.000055244 0.000090194 -0.000001383 23 1 0.000107675 0.000042853 -0.000127133 ------------------------------------------------------------------- Cartesian Forces: Max 0.002757170 RMS 0.000634680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002222116 RMS 0.000288922 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 15 16 18 19 28 32 33 35 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 --- -0.07596 0.00136 0.00293 0.00914 0.01280 Eigenvalues --- 0.01493 0.01554 0.01726 0.02076 0.02584 Eigenvalues --- 0.02769 0.03223 0.03459 0.03589 0.03805 Eigenvalues --- 0.03859 0.04029 0.04235 0.04290 0.04599 Eigenvalues --- 0.05122 0.05487 0.05919 0.06283 0.06835 Eigenvalues --- 0.07139 0.07988 0.08816 0.09181 0.09887 Eigenvalues --- 0.10653 0.11035 0.11436 0.12522 0.13534 Eigenvalues --- 0.13856 0.14685 0.17651 0.18738 0.27102 Eigenvalues --- 0.32510 0.33690 0.37402 0.38105 0.38877 Eigenvalues --- 0.39579 0.40198 0.40389 0.40605 0.42365 Eigenvalues --- 0.42478 0.42670 0.44671 0.46068 0.47265 Eigenvalues --- 0.51210 0.57525 0.78972 0.94375 0.97138 Eigenvalues --- 0.97581 1.44799 1.48785 Eigenvectors required to have negative eigenvalues: R10 R13 R12 R14 D67 1 0.54403 0.54086 -0.16314 0.15329 -0.14835 D69 D29 D76 D81 D75 1 0.14709 0.13670 -0.13638 0.12774 -0.12573 RFO step: Lambda0=2.912392079D-06 Lambda=-3.26917912D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00842206 RMS(Int)= 0.00002906 Iteration 2 RMS(Cart)= 0.00003666 RMS(Int)= 0.00000800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12817 0.00004 0.00000 -0.00011 -0.00011 2.12806 R2 2.87528 0.00035 0.00000 0.00079 0.00079 2.87606 R3 2.81631 -0.00014 0.00000 -0.00132 -0.00132 2.81499 R4 2.12400 -0.00005 0.00000 0.00003 0.00003 2.12402 R5 2.12808 0.00005 0.00000 0.00009 0.00009 2.12817 R6 2.81457 0.00011 0.00000 0.00042 0.00042 2.81499 R7 2.12395 0.00010 0.00000 0.00005 0.00005 2.12400 R8 2.08278 0.00002 0.00000 0.00004 0.00004 2.08282 R9 2.63604 -0.00041 0.00000 -0.00186 -0.00186 2.63418 R10 4.09631 -0.00003 0.00000 0.00719 0.00719 4.10350 R11 2.08275 0.00014 0.00000 -0.00004 -0.00004 2.08271 R12 2.63444 0.00046 0.00000 0.00026 0.00026 2.63470 R13 4.10318 -0.00030 0.00000 -0.00059 -0.00059 4.10259 R14 2.64035 -0.00048 0.00000 -0.00109 -0.00108 2.63927 R15 2.07764 0.00002 0.00000 -0.00007 -0.00007 2.07757 R16 2.07712 0.00011 0.00000 0.00046 0.00046 2.07757 R17 2.66220 0.00079 0.00000 0.00049 0.00048 2.66269 R18 2.81849 -0.00222 0.00000 -0.00153 -0.00153 2.81697 R19 2.06460 0.00005 0.00000 -0.00015 -0.00015 2.06446 R20 2.81740 -0.00218 0.00000 -0.00107 -0.00107 2.81633 R21 2.06461 -0.00004 0.00000 -0.00009 -0.00009 2.06452 R22 2.66187 0.00042 0.00000 0.00152 0.00152 2.66339 R23 2.30646 -0.00018 0.00000 -0.00018 -0.00018 2.30628 R24 2.66471 -0.00074 0.00000 -0.00220 -0.00220 2.66251 R25 2.30639 -0.00049 0.00000 -0.00020 -0.00020 2.30619 A1 1.90376 0.00009 0.00000 0.00101 0.00102 1.90478 A2 1.87234 -0.00003 0.00000 0.00087 0.00088 1.87322 A3 1.85595 -0.00005 0.00000 -0.00108 -0.00108 1.85487 A4 1.98135 -0.00003 0.00000 -0.00040 -0.00043 1.98093 A5 1.92171 -0.00005 0.00000 -0.00110 -0.00110 1.92061 A6 1.92375 0.00007 0.00000 0.00071 0.00072 1.92447 A7 1.90563 -0.00002 0.00000 -0.00124 -0.00123 1.90441 A8 1.98097 -0.00005 0.00000 0.00058 0.00056 1.98154 A9 1.92010 0.00008 0.00000 0.00070 0.00070 1.92080 A10 1.87331 0.00001 0.00000 -0.00053 -0.00052 1.87279 A11 1.85403 0.00002 0.00000 0.00132 0.00132 1.85535 A12 1.92479 -0.00003 0.00000 -0.00083 -0.00082 1.92397 A13 2.01871 0.00016 0.00000 0.00388 0.00389 2.02259 A14 2.08821 -0.00002 0.00000 0.00138 0.00138 2.08959 A15 1.74042 0.00018 0.00000 0.00036 0.00035 1.74077 A16 2.10597 -0.00015 0.00000 -0.00354 -0.00355 2.10242 A17 1.70365 -0.00010 0.00000 -0.00208 -0.00208 1.70157 A18 1.62178 -0.00006 0.00000 -0.00279 -0.00280 1.61898 A19 2.02358 -0.00008 0.00000 -0.00182 -0.00182 2.02176 A20 2.09035 -0.00018 0.00000 -0.00181 -0.00181 2.08854 A21 1.74181 0.00014 0.00000 0.00061 0.00061 1.74242 A22 2.09999 0.00027 0.00000 0.00367 0.00368 2.10367 A23 1.70380 -0.00007 0.00000 -0.00151 -0.00150 1.70229 A24 1.61741 -0.00008 0.00000 0.00091 0.00090 1.61831 A25 2.06178 -0.00005 0.00000 -0.00043 -0.00044 2.06134 A26 2.10775 0.00005 0.00000 -0.00012 -0.00012 2.10763 A27 2.10151 0.00000 0.00000 0.00020 0.00020 2.10172 A28 2.06023 0.00031 0.00000 0.00156 0.00155 2.06178 A29 2.10838 -0.00012 0.00000 -0.00023 -0.00023 2.10815 A30 2.10264 -0.00019 0.00000 -0.00169 -0.00169 2.10095 A31 1.87735 -0.00014 0.00000 -0.00266 -0.00269 1.87465 A32 1.74184 0.00008 0.00000 -0.00374 -0.00372 1.73811 A33 1.56287 0.00006 0.00000 0.00179 0.00180 1.56467 A34 1.86661 0.00006 0.00000 0.00048 0.00048 1.86709 A35 2.20055 -0.00007 0.00000 -0.00062 -0.00062 2.19993 A36 2.09821 0.00000 0.00000 0.00236 0.00235 2.10056 A37 1.87350 0.00000 0.00000 0.00234 0.00231 1.87581 A38 1.73435 0.00012 0.00000 0.00412 0.00413 1.73848 A39 1.56897 -0.00011 0.00000 -0.00465 -0.00463 1.56434 A40 1.86808 -0.00010 0.00000 -0.00087 -0.00087 1.86721 A41 2.19875 0.00007 0.00000 0.00003 0.00003 2.19879 A42 2.10071 0.00004 0.00000 0.00032 0.00032 2.10103 A43 1.90273 0.00001 0.00000 0.00023 0.00023 1.90297 A44 2.35355 -0.00015 0.00000 -0.00002 -0.00002 2.35353 A45 2.02689 0.00014 0.00000 -0.00021 -0.00021 2.02668 A46 1.90239 0.00024 0.00000 0.00061 0.00061 1.90301 A47 2.35303 0.00003 0.00000 0.00050 0.00050 2.35353 A48 2.02775 -0.00027 0.00000 -0.00111 -0.00111 2.02664 A49 1.88485 -0.00021 0.00000 -0.00049 -0.00049 1.88436 D1 -0.01070 0.00004 0.00000 0.01535 0.01535 0.00465 D2 2.07824 0.00000 0.00000 0.01419 0.01420 2.09244 D3 -2.03893 -0.00001 0.00000 0.01407 0.01407 -2.02486 D4 -2.09735 0.00003 0.00000 0.01380 0.01380 -2.08356 D5 -0.00841 -0.00001 0.00000 0.01264 0.01264 0.00424 D6 2.15760 -0.00002 0.00000 0.01252 0.01252 2.17012 D7 2.01967 0.00000 0.00000 0.01401 0.01401 2.03368 D8 -2.17457 -0.00003 0.00000 0.01285 0.01286 -2.16171 D9 -0.00856 -0.00005 0.00000 0.01273 0.01273 0.00417 D10 1.22661 -0.00010 0.00000 -0.00762 -0.00761 1.21900 D11 -1.52385 -0.00004 0.00000 -0.01140 -0.01141 -1.53526 D12 3.03091 -0.00007 0.00000 -0.00869 -0.00868 3.02223 D13 -2.95210 -0.00002 0.00000 -0.00601 -0.00599 -2.95809 D14 0.58062 0.00004 0.00000 -0.00979 -0.00979 0.57083 D15 -1.14780 0.00001 0.00000 -0.00707 -0.00706 -1.15486 D16 -0.78704 -0.00006 0.00000 -0.00720 -0.00720 -0.79424 D17 2.74568 0.00000 0.00000 -0.01098 -0.01099 2.73468 D18 1.01726 -0.00003 0.00000 -0.00827 -0.00826 1.00899 D19 2.96260 0.00000 0.00000 -0.00902 -0.00903 2.95357 D20 -0.56871 0.00008 0.00000 -0.00805 -0.00805 -0.57676 D21 1.15595 0.00002 0.00000 -0.00708 -0.00709 1.14886 D22 -1.21333 -0.00005 0.00000 -0.01057 -0.01057 -1.22390 D23 1.53855 0.00003 0.00000 -0.00960 -0.00960 1.52895 D24 -3.01998 -0.00003 0.00000 -0.00863 -0.00864 -3.02862 D25 0.79914 -0.00004 0.00000 -0.00973 -0.00973 0.78941 D26 -2.73216 0.00004 0.00000 -0.00876 -0.00875 -2.74091 D27 -1.00751 -0.00002 0.00000 -0.00779 -0.00780 -1.01530 D28 -0.60020 -0.00009 0.00000 0.00039 0.00039 -0.59981 D29 2.70602 -0.00001 0.00000 0.00306 0.00307 2.70909 D30 2.95234 -0.00010 0.00000 -0.00534 -0.00533 2.94702 D31 -0.02463 -0.00002 0.00000 -0.00266 -0.00265 -0.02727 D32 1.19604 0.00008 0.00000 -0.00061 -0.00062 1.19542 D33 -1.78093 0.00016 0.00000 0.00207 0.00206 -1.77887 D34 1.08156 0.00000 0.00000 -0.00939 -0.00938 1.07218 D35 -0.86284 -0.00006 0.00000 -0.00757 -0.00758 -0.87041 D36 -2.96812 -0.00009 0.00000 -0.00997 -0.00998 -2.97809 D37 3.13733 0.00018 0.00000 -0.00580 -0.00579 3.13154 D38 1.19293 0.00012 0.00000 -0.00398 -0.00399 1.18894 D39 -0.91235 0.00010 0.00000 -0.00639 -0.00639 -0.91874 D40 -1.02585 0.00000 0.00000 -0.01022 -0.01021 -1.03606 D41 -2.97025 -0.00006 0.00000 -0.00841 -0.00841 -2.97865 D42 1.20766 -0.00008 0.00000 -0.01081 -0.01081 1.19685 D43 0.60055 -0.00002 0.00000 -0.00108 -0.00108 0.59947 D44 -2.70722 -0.00006 0.00000 -0.00343 -0.00343 -2.71065 D45 -2.94795 -0.00002 0.00000 -0.00136 -0.00136 -2.94931 D46 0.02746 -0.00006 0.00000 -0.00371 -0.00371 0.02375 D47 -1.19509 -0.00011 0.00000 -0.00201 -0.00200 -1.19709 D48 1.78033 -0.00014 0.00000 -0.00436 -0.00435 1.77598 D49 -1.06229 0.00001 0.00000 -0.00896 -0.00897 -1.07125 D50 0.87953 -0.00006 0.00000 -0.00756 -0.00756 0.87197 D51 2.98783 -0.00002 0.00000 -0.00773 -0.00773 2.98011 D52 -3.12352 0.00007 0.00000 -0.00681 -0.00682 -3.13033 D53 -1.18170 0.00001 0.00000 -0.00541 -0.00541 -1.18711 D54 0.92661 0.00004 0.00000 -0.00558 -0.00558 0.92103 D55 1.04654 -0.00018 0.00000 -0.01051 -0.01052 1.03602 D56 2.98836 -0.00024 0.00000 -0.00911 -0.00911 2.97925 D57 -1.18652 -0.00020 0.00000 -0.00928 -0.00928 -1.19580 D58 -0.00275 0.00001 0.00000 0.00426 0.00427 0.00151 D59 2.97478 -0.00006 0.00000 0.00174 0.00174 2.97652 D60 -2.97879 0.00004 0.00000 0.00664 0.00664 -2.97215 D61 -0.00125 -0.00003 0.00000 0.00411 0.00412 0.00286 D62 -0.01210 0.00004 0.00000 0.01229 0.01228 0.00018 D63 -1.86054 -0.00005 0.00000 0.00706 0.00705 -1.85348 D64 1.78499 -0.00007 0.00000 0.00804 0.00803 1.79302 D65 1.84572 0.00010 0.00000 0.00719 0.00719 1.85291 D66 -0.00272 0.00001 0.00000 0.00196 0.00196 -0.00076 D67 -2.64038 -0.00001 0.00000 0.00294 0.00294 -2.63744 D68 -1.80510 0.00011 0.00000 0.01239 0.01239 -1.79270 D69 2.62965 0.00002 0.00000 0.00716 0.00716 2.63682 D70 -0.00801 0.00000 0.00000 0.00814 0.00814 0.00013 D71 1.94686 -0.00013 0.00000 -0.00724 -0.00726 1.93960 D72 -1.19892 -0.00008 0.00000 -0.00743 -0.00744 -1.20637 D73 -0.00594 -0.00003 0.00000 -0.00301 -0.00300 -0.00894 D74 3.13146 0.00002 0.00000 -0.00319 -0.00318 3.12827 D75 -2.67411 -0.00001 0.00000 -0.00684 -0.00685 -2.68096 D76 0.46329 0.00004 0.00000 -0.00703 -0.00703 0.45626 D77 -1.93555 0.00000 0.00000 -0.00423 -0.00421 -1.93976 D78 1.20923 -0.00003 0.00000 -0.00322 -0.00321 1.20602 D79 0.01054 0.00001 0.00000 -0.00032 -0.00033 0.01022 D80 -3.12786 -0.00001 0.00000 0.00068 0.00068 -3.12718 D81 2.68216 0.00004 0.00000 -0.00131 -0.00131 2.68085 D82 -0.45624 0.00002 0.00000 -0.00030 -0.00031 -0.45655 D83 -0.01426 -0.00003 0.00000 -0.00157 -0.00156 -0.01582 D84 3.12482 -0.00001 0.00000 -0.00237 -0.00236 3.12246 D85 0.01256 0.00003 0.00000 0.00279 0.00279 0.01535 D86 -3.12572 -0.00001 0.00000 0.00294 0.00293 -3.12279 Item Value Threshold Converged? Maximum Force 0.002222 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.031875 0.001800 NO RMS Displacement 0.008422 0.001200 NO Predicted change in Energy=-1.498218D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070556 -0.441875 -0.443179 2 1 0 -0.215077 -0.665669 -1.537336 3 6 0 0.802650 0.796202 -0.298266 4 1 0 1.077483 1.175563 -1.322389 5 6 0 -1.423589 -0.288431 0.160774 6 1 0 -2.022447 -1.210310 0.240221 7 6 0 0.133955 1.914490 0.423731 8 1 0 0.783925 2.756235 0.713003 9 6 0 -1.242439 2.094657 0.293581 10 6 0 -2.044616 0.959529 0.157162 11 6 0 -0.874594 -0.126004 2.255420 12 6 0 -0.064873 1.019081 2.391454 13 1 0 -1.698012 3.082075 0.455274 14 1 0 -3.139665 1.043318 0.207544 15 6 0 1.333154 0.542539 2.590301 16 6 0 0.023608 -1.310234 2.369194 17 8 0 1.347433 -0.866425 2.557955 18 8 0 2.410691 1.086818 2.769553 19 8 0 -0.138458 -2.519424 2.338792 20 1 0 1.769307 0.528818 0.209078 21 1 0 0.452180 -1.335358 -0.005255 22 1 0 -1.928864 -0.204260 2.530865 23 1 0 -0.381421 1.985231 2.791334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126122 0.000000 3 C 1.521948 2.169823 0.000000 4 H 2.169587 2.259878 1.126177 0.000000 5 C 1.489631 2.118109 2.518588 3.255520 0.000000 6 H 2.206219 2.592861 3.506740 4.212327 1.102181 7 C 2.519090 3.259574 1.489631 2.117828 2.710710 8 H 3.506394 4.215621 2.205616 2.593747 3.801061 9 C 2.889657 3.468015 2.493723 2.972900 2.393650 10 C 2.494244 2.976542 2.888081 3.461682 1.393949 11 C 2.833493 3.887312 3.191382 4.278480 2.171478 12 C 3.188976 4.277422 2.834936 3.888714 2.920895 13 H 3.984225 4.496129 3.470784 3.807656 3.394459 14 H 3.471119 3.810309 3.982305 4.488042 2.172708 15 C 3.484462 4.571015 2.947813 3.971804 3.767326 16 C 2.944887 3.966537 3.487022 4.573579 2.831179 17 O 3.346303 4.387841 3.349495 4.393137 3.709328 18 O 4.337642 5.339959 3.475884 4.304568 4.837224 19 O 3.472777 4.297284 4.339716 5.341880 3.372336 20 H 2.180087 2.900783 1.123974 1.800636 3.296181 21 H 1.123985 1.800275 2.179961 2.903544 2.154560 22 H 3.514926 4.438494 4.057841 5.078346 2.424813 23 H 4.055805 5.078614 3.515884 4.439220 3.629807 6 7 8 9 10 6 H 0.000000 7 C 3.801067 0.000000 8 H 4.881877 1.102123 0.000000 9 C 3.396183 1.394223 2.172499 0.000000 10 C 2.171541 2.393570 3.396727 1.396643 0.000000 11 C 2.560139 2.921621 3.665656 2.985876 2.636289 12 C 3.664708 2.170996 2.560343 2.635260 2.985798 13 H 4.309997 2.172637 2.516467 1.099403 2.171222 14 H 2.515568 3.394446 4.310932 2.170756 1.099405 15 C 4.455941 2.830964 2.954039 3.783870 4.183704 16 C 2.954463 3.767738 4.456144 4.183817 3.784503 17 O 4.104416 3.709573 4.104273 4.539034 4.539153 18 O 5.597055 3.372158 3.108491 4.526757 5.166290 19 O 3.109211 4.837485 5.597013 5.166372 4.527257 20 H 4.171682 2.154191 2.487228 3.395527 3.838517 21 H 2.489914 3.293449 4.167382 3.837452 3.395125 22 H 2.503586 3.631024 4.407763 3.280493 2.646181 23 H 4.405976 2.424079 2.504383 2.644256 3.279808 11 12 13 14 15 11 C 0.000000 12 C 1.409033 0.000000 13 H 3.769657 3.266785 0.000000 14 H 3.269810 3.771524 2.509236 0.000000 15 C 2.330932 1.490340 4.493946 5.092585 0.000000 16 C 1.490675 2.331101 5.091114 4.496468 2.279598 17 O 2.361600 2.361665 5.411715 5.413464 1.409408 18 O 3.539543 2.505187 5.120388 6.113283 1.220433 19 O 2.505455 3.539661 6.112008 5.122752 3.406540 20 H 3.406833 2.892635 4.313007 4.935860 2.420876 21 H 2.886783 3.399255 4.934483 4.313320 3.322577 22 H 1.092465 2.233934 3.893761 2.901777 3.346939 23 H 2.233325 1.092499 2.897180 3.895007 2.249788 16 17 18 19 20 16 C 0.000000 17 O 1.408939 0.000000 18 O 3.406511 2.233932 0.000000 19 O 1.220381 2.233452 4.437195 0.000000 20 H 3.331017 2.764399 2.697919 4.179357 0.000000 21 H 2.412947 2.755253 4.171601 2.691732 2.292577 22 H 2.249769 3.342651 4.533827 2.932989 4.427704 23 H 3.346990 3.342955 2.933174 4.533844 3.662624 21 22 23 21 H 0.000000 22 H 3.657958 0.000000 23 H 4.420646 2.693751 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964924 -0.761590 1.438137 2 1 0 1.689373 -1.133013 2.216191 3 6 0 0.968693 0.760352 1.439068 4 1 0 1.698708 1.126845 2.214334 5 6 0 1.371295 -1.355763 0.133982 6 1 0 1.211609 -2.441265 0.029150 7 6 0 1.372374 1.354946 0.134270 8 1 0 1.212984 2.440611 0.031306 9 6 0 2.307813 0.697590 -0.663662 10 6 0 2.307669 -0.699053 -0.662905 11 6 0 -0.292015 -0.704330 -1.100664 12 6 0 -0.291066 0.704703 -1.099981 13 1 0 2.916043 1.253792 -1.391248 14 1 0 2.918140 -1.255441 -1.388473 15 6 0 -1.425837 1.140369 -0.237658 16 6 0 -1.427018 -1.139228 -0.237680 17 8 0 -2.078311 0.000614 0.273874 18 8 0 -1.886907 2.219368 0.097953 19 8 0 -1.888797 -2.217827 0.098050 20 1 0 -0.040215 1.148071 1.747445 21 1 0 -0.047248 -1.144489 1.741845 22 1 0 0.064861 -1.347034 -1.908780 23 1 0 0.066875 1.346717 -1.908220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203315 0.8798675 0.6748728 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 470.4915882802 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003073 -0.000360 0.003026 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504102401461E-01 A.U. after 13 cycles NFock= 12 Conv=0.68D-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 0.000004593 -0.000037920 0.000022051 2 1 -0.000033964 -0.000029385 -0.000032573 3 6 0.000155764 -0.000019365 0.000005992 4 1 0.000061715 0.000043942 0.000005555 5 6 -0.000096460 -0.000242872 -0.000073437 6 1 0.000006176 -0.000074475 -0.000059415 7 6 -0.000086038 0.000101104 -0.000157554 8 1 -0.000013766 0.000084717 0.000037222 9 6 0.000386150 0.000314510 0.000023898 10 6 -0.000288908 -0.000076806 -0.000119486 11 6 0.000923241 -0.001739765 0.000209747 12 6 0.001640774 -0.000313942 0.000528448 13 1 -0.000061014 0.000033314 0.000020795 14 1 -0.000074962 -0.000031508 0.000118781 15 6 -0.001414866 0.000507819 -0.000232618 16 6 -0.001247741 0.001435526 -0.000041662 17 8 0.000298959 0.000142953 -0.000011143 18 8 -0.000083905 0.000018145 -0.000055519 19 8 -0.000128009 -0.000119629 -0.000052777 20 1 -0.000009931 -0.000045341 0.000037840 21 1 0.000008255 -0.000012884 -0.000011542 22 1 -0.000029995 -0.000019429 -0.000098180 23 1 0.000083933 0.000081291 -0.000064422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001739765 RMS 0.000444948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781163 RMS 0.000203503 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 13 14 15 16 18 19 28 32 33 35 39 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 --- -0.07521 0.00147 0.00474 0.00940 0.01295 Eigenvalues --- 0.01458 0.01610 0.01718 0.02053 0.02566 Eigenvalues --- 0.02757 0.03212 0.03413 0.03562 0.03806 Eigenvalues --- 0.03841 0.04021 0.04252 0.04294 0.04577 Eigenvalues --- 0.05109 0.05490 0.05916 0.06273 0.06833 Eigenvalues --- 0.07140 0.07984 0.08798 0.09175 0.09888 Eigenvalues --- 0.10598 0.11034 0.11359 0.12533 0.13552 Eigenvalues --- 0.13886 0.14686 0.17647 0.18735 0.27110 Eigenvalues --- 0.32564 0.33795 0.37420 0.38158 0.38888 Eigenvalues --- 0.39594 0.40201 0.40392 0.40605 0.42366 Eigenvalues --- 0.42478 0.42764 0.44690 0.46103 0.47355 Eigenvalues --- 0.51210 0.57625 0.78985 0.94363 0.97177 Eigenvalues --- 0.97466 1.44764 1.47959 Eigenvectors required to have negative eigenvalues: R10 R13 R12 R14 D69 1 0.54292 0.54178 -0.16260 0.15132 0.14990 D29 D67 D76 D28 D75 1 0.14558 -0.14020 -0.13363 0.13106 -0.12737 RFO step: Lambda0=4.246579779D-07 Lambda=-7.94484074D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145043 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12806 0.00004 0.00000 0.00001 0.00001 2.12808 R2 2.87606 0.00022 0.00000 -0.00002 -0.00002 2.87604 R3 2.81499 0.00010 0.00000 0.00038 0.00038 2.81537 R4 2.12402 0.00001 0.00000 -0.00001 -0.00001 2.12402 R5 2.12817 0.00002 0.00000 0.00003 0.00003 2.12820 R6 2.81499 0.00016 0.00000 0.00021 0.00021 2.81521 R7 2.12400 0.00002 0.00000 -0.00007 -0.00007 2.12394 R8 2.08282 0.00005 0.00000 0.00007 0.00007 2.08289 R9 2.63418 0.00021 0.00000 0.00077 0.00077 2.63496 R10 4.10350 0.00011 0.00000 -0.00034 -0.00034 4.10316 R11 2.08271 0.00007 0.00000 0.00019 0.00019 2.08290 R12 2.63470 -0.00002 0.00000 0.00049 0.00049 2.63519 R13 4.10259 0.00008 0.00000 -0.00300 -0.00300 4.09959 R14 2.63927 0.00043 0.00000 0.00055 0.00055 2.63982 R15 2.07757 0.00006 0.00000 0.00004 0.00004 2.07761 R16 2.07757 0.00008 0.00000 0.00006 0.00006 2.07763 R17 2.66269 0.00048 0.00000 0.00088 0.00088 2.66357 R18 2.81697 -0.00178 0.00000 -0.00208 -0.00208 2.81489 R19 2.06446 0.00001 0.00000 0.00007 0.00007 2.06453 R20 2.81633 -0.00159 0.00000 -0.00188 -0.00188 2.81445 R21 2.06452 0.00002 0.00000 0.00021 0.00021 2.06473 R22 2.66339 -0.00008 0.00000 0.00031 0.00031 2.66370 R23 2.30628 -0.00007 0.00000 0.00016 0.00016 2.30644 R24 2.66251 0.00026 0.00000 0.00150 0.00150 2.66401 R25 2.30619 0.00014 0.00000 0.00029 0.00029 2.30647 A1 1.90478 0.00000 0.00000 0.00005 0.00005 1.90483 A2 1.87322 -0.00002 0.00000 0.00016 0.00016 1.87338 A3 1.85487 0.00000 0.00000 0.00006 0.00006 1.85493 A4 1.98093 0.00005 0.00000 0.00025 0.00025 1.98118 A5 1.92061 -0.00001 0.00000 -0.00004 -0.00004 1.92058 A6 1.92447 -0.00002 0.00000 -0.00048 -0.00048 1.92399 A7 1.90441 0.00002 0.00000 0.00025 0.00025 1.90466 A8 1.98154 0.00001 0.00000 -0.00035 -0.00035 1.98118 A9 1.92080 -0.00002 0.00000 -0.00009 -0.00008 1.92071 A10 1.87279 -0.00004 0.00000 -0.00044 -0.00044 1.87236 A11 1.85535 0.00000 0.00000 -0.00009 -0.00009 1.85526 A12 1.92397 0.00002 0.00000 0.00072 0.00072 1.92470 A13 2.02259 0.00001 0.00000 -0.00095 -0.00095 2.02164 A14 2.08959 -0.00003 0.00000 -0.00009 -0.00009 2.08950 A15 1.74077 -0.00004 0.00000 -0.00035 -0.00035 1.74042 A16 2.10242 0.00003 0.00000 0.00116 0.00116 2.10359 A17 1.70157 0.00002 0.00000 -0.00001 -0.00001 1.70156 A18 1.61898 0.00000 0.00000 0.00009 0.00009 1.61908 A19 2.02176 0.00004 0.00000 0.00065 0.00065 2.02241 A20 2.08854 0.00002 0.00000 -0.00036 -0.00036 2.08819 A21 1.74242 -0.00004 0.00000 0.00106 0.00106 1.74348 A22 2.10367 -0.00005 0.00000 -0.00076 -0.00076 2.10291 A23 1.70229 -0.00003 0.00000 -0.00089 -0.00090 1.70140 A24 1.61831 0.00003 0.00000 0.00096 0.00096 1.61927 A25 2.06134 0.00002 0.00000 -0.00017 -0.00017 2.06117 A26 2.10763 0.00003 0.00000 0.00051 0.00051 2.10814 A27 2.10172 -0.00005 0.00000 -0.00037 -0.00037 2.10135 A28 2.06178 -0.00004 0.00000 -0.00033 -0.00033 2.06145 A29 2.10815 -0.00002 0.00000 -0.00043 -0.00043 2.10772 A30 2.10095 0.00005 0.00000 0.00064 0.00064 2.10159 A31 1.87465 -0.00001 0.00000 0.00011 0.00011 1.87476 A32 1.73811 -0.00004 0.00000 -0.00049 -0.00049 1.73762 A33 1.56467 -0.00001 0.00000 -0.00057 -0.00057 1.56410 A34 1.86709 0.00007 0.00000 0.00018 0.00018 1.86727 A35 2.19993 0.00000 0.00000 -0.00030 -0.00030 2.19963 A36 2.10056 -0.00005 0.00000 0.00063 0.00063 2.10119 A37 1.87581 -0.00001 0.00000 -0.00008 -0.00008 1.87573 A38 1.73848 -0.00008 0.00000 0.00041 0.00041 1.73889 A39 1.56434 -0.00002 0.00000 0.00011 0.00011 1.56446 A40 1.86721 0.00008 0.00000 0.00030 0.00030 1.86751 A41 2.19879 0.00004 0.00000 -0.00043 -0.00043 2.19836 A42 2.10103 -0.00007 0.00000 -0.00009 -0.00009 2.10095 A43 1.90297 0.00001 0.00000 -0.00003 -0.00003 1.90293 A44 2.35353 -0.00007 0.00000 -0.00015 -0.00015 2.35338 A45 2.02668 0.00006 0.00000 0.00018 0.00018 2.02686 A46 1.90301 0.00001 0.00000 -0.00020 -0.00020 1.90280 A47 2.35353 -0.00014 0.00000 -0.00010 -0.00010 2.35344 A48 2.02664 0.00013 0.00000 0.00030 0.00030 2.02694 A49 1.88436 -0.00017 0.00000 -0.00028 -0.00028 1.88408 D1 0.00465 0.00000 0.00000 0.00386 0.00386 0.00850 D2 2.09244 -0.00003 0.00000 0.00325 0.00325 2.09569 D3 -2.02486 -0.00001 0.00000 0.00388 0.00388 -2.02099 D4 -2.08356 -0.00001 0.00000 0.00346 0.00346 -2.08010 D5 0.00424 -0.00003 0.00000 0.00285 0.00285 0.00709 D6 2.17012 -0.00001 0.00000 0.00348 0.00348 2.17360 D7 2.03368 -0.00001 0.00000 0.00394 0.00394 2.03762 D8 -2.16171 -0.00003 0.00000 0.00333 0.00333 -2.15838 D9 0.00417 -0.00001 0.00000 0.00395 0.00395 0.00813 D10 1.21900 -0.00002 0.00000 -0.00091 -0.00091 1.21809 D11 -1.53526 -0.00004 0.00000 -0.00151 -0.00151 -1.53677 D12 3.02223 -0.00001 0.00000 -0.00139 -0.00139 3.02085 D13 -2.95809 0.00000 0.00000 -0.00058 -0.00058 -2.95868 D14 0.57083 -0.00002 0.00000 -0.00118 -0.00119 0.56965 D15 -1.15486 0.00000 0.00000 -0.00106 -0.00106 -1.15592 D16 -0.79424 0.00001 0.00000 -0.00082 -0.00082 -0.79506 D17 2.73468 -0.00001 0.00000 -0.00142 -0.00142 2.73326 D18 1.00899 0.00001 0.00000 -0.00130 -0.00130 1.00770 D19 2.95357 0.00001 0.00000 -0.00171 -0.00171 2.95186 D20 -0.57676 0.00003 0.00000 -0.00312 -0.00312 -0.57988 D21 1.14886 0.00005 0.00000 -0.00144 -0.00144 1.14742 D22 -1.22390 0.00002 0.00000 -0.00192 -0.00192 -1.22582 D23 1.52895 0.00004 0.00000 -0.00333 -0.00333 1.52562 D24 -3.02862 0.00006 0.00000 -0.00165 -0.00165 -3.03027 D25 0.78941 0.00001 0.00000 -0.00190 -0.00190 0.78752 D26 -2.74091 0.00003 0.00000 -0.00331 -0.00331 -2.74422 D27 -1.01530 0.00005 0.00000 -0.00163 -0.00163 -1.01693 D28 -0.59981 0.00005 0.00000 -0.00063 -0.00063 -0.60043 D29 2.70909 0.00007 0.00000 0.00009 0.00009 2.70918 D30 2.94702 0.00003 0.00000 -0.00077 -0.00077 2.94625 D31 -0.02727 0.00005 0.00000 -0.00005 -0.00005 -0.02732 D32 1.19542 0.00000 0.00000 -0.00100 -0.00100 1.19442 D33 -1.77887 0.00002 0.00000 -0.00027 -0.00028 -1.77915 D34 1.07218 -0.00001 0.00000 -0.00135 -0.00135 1.07083 D35 -0.87041 -0.00007 0.00000 -0.00138 -0.00138 -0.87180 D36 -2.97809 -0.00001 0.00000 -0.00187 -0.00187 -2.97997 D37 3.13154 -0.00001 0.00000 -0.00242 -0.00242 3.12911 D38 1.18894 -0.00007 0.00000 -0.00246 -0.00246 1.18648 D39 -0.91874 -0.00001 0.00000 -0.00295 -0.00295 -0.92169 D40 -1.03606 0.00002 0.00000 -0.00122 -0.00122 -1.03729 D41 -2.97865 -0.00003 0.00000 -0.00126 -0.00126 -2.97991 D42 1.19685 0.00002 0.00000 -0.00175 -0.00175 1.19510 D43 0.59947 -0.00003 0.00000 0.00126 0.00126 0.60074 D44 -2.71065 -0.00004 0.00000 0.00098 0.00098 -2.70967 D45 -2.94931 0.00002 0.00000 0.00011 0.00011 -2.94921 D46 0.02375 0.00000 0.00000 -0.00018 -0.00018 0.02357 D47 -1.19709 0.00000 0.00000 -0.00048 -0.00048 -1.19756 D48 1.77598 -0.00002 0.00000 -0.00076 -0.00076 1.77522 D49 -1.07125 0.00001 0.00000 -0.00112 -0.00112 -1.07238 D50 0.87197 0.00006 0.00000 -0.00066 -0.00066 0.87132 D51 2.98011 -0.00002 0.00000 -0.00069 -0.00069 2.97942 D52 -3.13033 -0.00002 0.00000 -0.00182 -0.00182 -3.13215 D53 -1.18711 0.00003 0.00000 -0.00135 -0.00135 -1.18846 D54 0.92103 -0.00005 0.00000 -0.00138 -0.00138 0.91965 D55 1.03602 0.00003 0.00000 -0.00110 -0.00110 1.03492 D56 2.97925 0.00008 0.00000 -0.00064 -0.00064 2.97861 D57 -1.19580 0.00000 0.00000 -0.00067 -0.00067 -1.19647 D58 0.00151 -0.00001 0.00000 0.00070 0.00070 0.00221 D59 2.97652 -0.00004 0.00000 -0.00013 -0.00013 2.97639 D60 -2.97215 0.00000 0.00000 0.00089 0.00089 -2.97126 D61 0.00286 -0.00003 0.00000 0.00007 0.00007 0.00293 D62 0.00018 0.00000 0.00000 0.00141 0.00141 0.00160 D63 -1.85348 0.00006 0.00000 0.00086 0.00086 -1.85262 D64 1.79302 -0.00002 0.00000 0.00129 0.00129 1.79431 D65 1.85291 -0.00002 0.00000 0.00098 0.00098 1.85389 D66 -0.00076 0.00004 0.00000 0.00043 0.00043 -0.00032 D67 -2.63744 -0.00003 0.00000 0.00086 0.00086 -2.63658 D68 -1.79270 0.00001 0.00000 0.00223 0.00223 -1.79047 D69 2.63682 0.00007 0.00000 0.00168 0.00168 2.63850 D70 0.00013 0.00000 0.00000 0.00211 0.00211 0.00224 D71 1.93960 -0.00004 0.00000 -0.00149 -0.00149 1.93811 D72 -1.20637 0.00002 0.00000 -0.00105 -0.00105 -1.20742 D73 -0.00894 -0.00004 0.00000 -0.00146 -0.00146 -0.01041 D74 3.12827 0.00002 0.00000 -0.00103 -0.00103 3.12725 D75 -2.68096 -0.00008 0.00000 -0.00232 -0.00232 -2.68327 D76 0.45626 -0.00002 0.00000 -0.00188 -0.00188 0.45438 D77 -1.93976 -0.00001 0.00000 0.00057 0.00057 -1.93919 D78 1.20602 -0.00004 0.00000 0.00115 0.00115 1.20717 D79 0.01022 -0.00003 0.00000 0.00074 0.00074 0.01095 D80 -3.12718 -0.00006 0.00000 0.00131 0.00131 -3.12587 D81 2.68085 0.00007 0.00000 0.00021 0.00021 2.68106 D82 -0.45655 0.00005 0.00000 0.00079 0.00079 -0.45576 D83 -0.01582 0.00001 0.00000 -0.00165 -0.00165 -0.01747 D84 3.12246 0.00003 0.00000 -0.00210 -0.00210 3.12036 D85 0.01535 0.00002 0.00000 0.00192 0.00192 0.01727 D86 -3.12279 -0.00003 0.00000 0.00158 0.00158 -3.12122 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.006654 0.001800 NO RMS Displacement 0.001450 0.001200 NO Predicted change in Energy=-3.760011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069626 -0.441899 -0.442456 2 1 0 -0.213350 -0.667515 -1.536352 3 6 0 0.802740 0.796913 -0.298905 4 1 0 1.074792 1.177436 -1.323359 5 6 0 -1.423209 -0.288852 0.160853 6 1 0 -2.020772 -1.211621 0.240239 7 6 0 0.134000 1.914152 0.424903 8 1 0 0.783318 2.756204 0.715124 9 6 0 -1.242561 2.094610 0.294129 10 6 0 -2.044790 0.959288 0.156671 11 6 0 -0.874650 -0.125721 2.255370 12 6 0 -0.063644 1.019060 2.391138 13 1 0 -1.698627 3.081751 0.456278 14 1 0 -3.139952 1.042295 0.206555 15 6 0 1.333265 0.542082 2.589338 16 6 0 0.021631 -1.310009 2.369288 17 8 0 1.346862 -0.867030 2.556065 18 8 0 2.410988 1.085949 2.769280 19 8 0 -0.141980 -2.519173 2.340020 20 1 0 1.770870 0.530039 0.205812 21 1 0 0.453364 -1.334348 -0.002738 22 1 0 -1.929300 -0.202338 2.529965 23 1 0 -0.379590 1.985293 2.791595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126129 0.000000 3 C 1.521935 2.169853 0.000000 4 H 2.169776 2.260203 1.126196 0.000000 5 C 1.489830 2.118408 2.518951 3.254673 0.000000 6 H 2.205791 2.592123 3.506723 4.211288 1.102218 7 C 2.518879 3.260702 1.489743 2.117608 2.710692 8 H 3.506475 4.217148 2.206230 2.594779 3.801098 9 C 2.890019 3.469765 2.493784 2.971127 2.394011 10 C 2.494704 2.977748 2.888311 3.459749 1.394358 11 C 2.833072 3.886903 3.192054 4.278533 2.171297 12 C 3.188055 4.276929 2.834837 3.888265 2.921168 13 H 3.984656 4.498179 3.470968 3.805966 3.394716 14 H 3.471447 3.811322 3.982527 4.485863 2.172843 15 C 3.482541 4.569076 2.947599 3.972365 3.766449 16 C 2.944121 3.965103 3.488338 4.575169 2.829754 17 O 3.343397 4.384284 3.348975 4.393609 3.707375 18 O 4.336245 5.338563 3.476171 4.306215 4.836842 19 O 3.473107 4.296509 4.341987 5.344698 3.371149 20 H 2.179987 2.899379 1.123939 1.800559 3.297689 21 H 1.123981 1.800318 2.179920 2.905042 2.154379 22 H 3.514408 4.437996 4.057715 5.077051 2.424109 23 H 4.055419 5.078991 3.515869 4.438548 3.630659 6 7 8 9 10 6 H 0.000000 7 C 3.801000 0.000000 8 H 4.881810 1.102221 0.000000 9 C 3.397010 1.394484 2.172355 0.000000 10 C 2.172650 2.393917 3.396905 1.396933 0.000000 11 C 2.559986 2.920456 3.664247 2.985246 2.636477 12 C 3.665059 2.169408 2.558131 2.635165 2.986864 13 H 4.310857 2.173200 2.516552 1.099426 2.171276 14 H 2.516711 3.395081 4.311400 2.171435 1.099436 15 C 4.454582 2.829414 2.952534 3.783279 4.183680 16 C 2.951939 3.766758 4.455391 4.182809 3.783580 17 O 4.101555 3.707811 4.102983 4.537927 4.538264 18 O 5.596015 3.371453 3.107832 4.526830 5.166791 19 O 3.106225 4.837169 5.596969 5.165650 4.526300 20 H 4.172663 2.154789 2.488065 3.396535 3.840043 21 H 2.489066 3.292054 4.166150 3.836931 3.395136 22 H 2.503970 3.628777 4.405101 3.278192 2.644852 23 H 4.407171 2.422821 2.501677 2.644618 3.281524 11 12 13 14 15 11 C 0.000000 12 C 1.409499 0.000000 13 H 3.768759 3.266733 0.000000 14 H 3.270091 3.773144 2.509813 0.000000 15 C 2.330747 1.489344 4.493577 5.092891 0.000000 16 C 1.489576 2.330732 5.089838 4.495148 2.280141 17 O 2.361160 2.360946 5.410821 5.412691 1.409571 18 O 3.539445 2.504251 5.120756 6.114116 1.220516 19 O 2.504513 3.539469 6.110809 5.120895 3.407314 20 H 3.410204 2.894864 4.314091 4.937468 2.423394 21 H 2.885039 3.396538 4.933932 4.313253 3.318745 22 H 1.092501 2.234224 3.890839 2.900521 3.346941 23 H 2.233607 1.092608 2.897548 3.897599 2.248919 16 17 18 19 20 16 C 0.000000 17 O 1.409735 0.000000 18 O 3.407291 2.234268 0.000000 19 O 1.220534 2.234480 4.438334 0.000000 20 H 3.335603 2.766817 2.700029 4.184679 0.000000 21 H 2.411119 2.750309 4.168239 2.691981 2.292434 22 H 2.249196 3.343013 4.533769 2.932289 4.430500 23 H 3.346391 3.342433 2.932004 4.533276 3.664494 21 22 23 21 H 0.000000 22 H 3.656927 0.000000 23 H 4.418385 2.693656 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963647 -0.759794 1.438853 2 1 0 1.686561 -1.131751 2.218090 3 6 0 0.969635 0.762129 1.438668 4 1 0 1.702139 1.128389 2.211719 5 6 0 1.370289 -1.355943 0.135457 6 1 0 1.209163 -2.441470 0.032724 7 6 0 1.371681 1.354747 0.132339 8 1 0 1.212476 2.440335 0.027250 9 6 0 2.307512 0.696478 -0.664836 10 6 0 2.307586 -0.700452 -0.662065 11 6 0 -0.292254 -0.704773 -1.100041 12 6 0 -0.291540 0.704726 -1.099528 13 1 0 2.915685 1.251385 -1.393493 14 1 0 2.917861 -1.258417 -1.386633 15 6 0 -1.425252 1.140443 -0.237558 16 6 0 -1.426389 -1.139698 -0.237825 17 8 0 -2.077097 0.000739 0.275337 18 8 0 -1.886733 2.219719 0.096894 19 8 0 -1.888388 -2.218615 0.097133 20 1 0 -0.037900 1.151440 1.749392 21 1 0 -0.049500 -1.140952 1.741485 22 1 0 0.065927 -1.347269 -1.907792 23 1 0 0.065845 1.346386 -1.908442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200289 0.8802531 0.6749962 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 470.5060268654 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000304 -0.000018 0.000051 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) = -0.504146125987E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-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 -0.000104343 -0.000021239 0.000011410 2 1 -0.000035592 -0.000017666 -0.000013949 3 6 0.000061524 0.000069098 0.000000282 4 1 0.000060688 0.000013336 -0.000003890 5 6 0.000102638 -0.000003342 0.000028112 6 1 -0.000076466 0.000035402 -0.000062809 7 6 -0.000082239 0.000097512 0.000021131 8 1 0.000010735 0.000021202 -0.000038003 9 6 -0.000011696 -0.000202531 -0.000046696 10 6 0.000128211 0.000012497 -0.000004719 11 6 0.000485386 -0.001147064 -0.000035401 12 6 0.000877685 0.000034967 0.000217161 13 1 -0.000002419 0.000016657 -0.000001824 14 1 -0.000015320 0.000019401 0.000091336 15 6 -0.000795720 0.000113102 -0.000114688 16 6 -0.000465834 0.000871064 0.000042341 17 8 -0.000125625 -0.000033962 -0.000003302 18 8 -0.000127707 -0.000085998 -0.000106799 19 8 0.000070033 0.000225636 -0.000026487 20 1 -0.000036228 -0.000010876 0.000108293 21 1 0.000035513 -0.000027366 -0.000043190 22 1 -0.000000451 -0.000008310 0.000000860 23 1 0.000047228 0.000028479 -0.000019168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147064 RMS 0.000248854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001075302 RMS 0.000120488 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 13 14 15 16 18 19 28 32 33 35 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07698 0.00188 0.00473 0.00980 0.01332 Eigenvalues --- 0.01468 0.01659 0.01782 0.02094 0.02589 Eigenvalues --- 0.02767 0.03206 0.03393 0.03558 0.03808 Eigenvalues --- 0.03842 0.04007 0.04289 0.04334 0.04562 Eigenvalues --- 0.05072 0.05496 0.05916 0.06270 0.06852 Eigenvalues --- 0.07139 0.07986 0.08796 0.09183 0.09893 Eigenvalues --- 0.10613 0.10986 0.11370 0.12535 0.13570 Eigenvalues --- 0.13950 0.14686 0.17646 0.18729 0.27342 Eigenvalues --- 0.32622 0.33858 0.37436 0.38217 0.38899 Eigenvalues --- 0.39601 0.40203 0.40393 0.40605 0.42366 Eigenvalues --- 0.42479 0.42843 0.44707 0.46134 0.47416 Eigenvalues --- 0.51163 0.57722 0.78983 0.94321 0.97165 Eigenvalues --- 0.97235 1.44626 1.46280 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.54963 0.54168 -0.16295 0.15191 0.14606 D29 D67 D28 D76 D75 1 0.14338 -0.13674 0.13280 -0.13016 -0.12310 RFO step: Lambda0=3.555809320D-08 Lambda=-3.79801822D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00336595 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12808 0.00002 0.00000 0.00000 0.00000 2.12807 R2 2.87604 0.00010 0.00000 0.00019 0.00019 2.87623 R3 2.81537 -0.00003 0.00000 -0.00031 -0.00031 2.81506 R4 2.12402 0.00002 0.00000 0.00009 0.00009 2.12410 R5 2.12820 0.00002 0.00000 0.00004 0.00004 2.12824 R6 2.81521 -0.00002 0.00000 0.00012 0.00012 2.81532 R7 2.12394 0.00002 0.00000 -0.00001 -0.00001 2.12392 R8 2.08289 0.00001 0.00000 0.00004 0.00004 2.08293 R9 2.63496 -0.00004 0.00000 -0.00018 -0.00018 2.63478 R10 4.10316 -0.00001 0.00000 0.00037 0.00037 4.10352 R11 2.08290 0.00001 0.00000 0.00000 0.00000 2.08290 R12 2.63519 -0.00005 0.00000 -0.00019 -0.00019 2.63500 R13 4.09959 -0.00006 0.00000 -0.00050 -0.00050 4.09909 R14 2.63982 -0.00007 0.00000 -0.00039 -0.00039 2.63943 R15 2.07761 0.00002 0.00000 0.00009 0.00009 2.07770 R16 2.07763 0.00002 0.00000 0.00013 0.00013 2.07776 R17 2.66357 0.00022 0.00000 0.00072 0.00071 2.66428 R18 2.81489 -0.00108 0.00000 -0.00175 -0.00175 2.81314 R19 2.06453 0.00000 0.00000 0.00000 0.00000 2.06453 R20 2.81445 -0.00089 0.00000 -0.00111 -0.00111 2.81334 R21 2.06473 0.00000 0.00000 -0.00002 -0.00002 2.06471 R22 2.66370 -0.00016 0.00000 -0.00029 -0.00029 2.66342 R23 2.30644 -0.00017 0.00000 -0.00010 -0.00010 2.30634 R24 2.66401 -0.00025 0.00000 -0.00065 -0.00065 2.66336 R25 2.30647 -0.00023 0.00000 -0.00017 -0.00017 2.30631 A1 1.90483 0.00001 0.00000 0.00020 0.00021 1.90503 A2 1.87338 0.00001 0.00000 0.00036 0.00036 1.87374 A3 1.85493 -0.00002 0.00000 -0.00032 -0.00032 1.85461 A4 1.98118 -0.00002 0.00000 -0.00004 -0.00005 1.98113 A5 1.92058 0.00001 0.00000 -0.00026 -0.00026 1.92032 A6 1.92399 0.00001 0.00000 0.00006 0.00006 1.92405 A7 1.90466 0.00000 0.00000 -0.00006 -0.00006 1.90460 A8 1.98118 0.00001 0.00000 0.00000 0.00000 1.98118 A9 1.92071 0.00001 0.00000 0.00007 0.00007 1.92078 A10 1.87236 -0.00001 0.00000 -0.00017 -0.00017 1.87219 A11 1.85526 0.00002 0.00000 0.00039 0.00039 1.85564 A12 1.92470 -0.00002 0.00000 -0.00021 -0.00021 1.92449 A13 2.02164 0.00002 0.00000 0.00026 0.00026 2.02191 A14 2.08950 -0.00001 0.00000 0.00051 0.00050 2.09001 A15 1.74042 0.00003 0.00000 0.00056 0.00056 1.74098 A16 2.10359 -0.00001 0.00000 -0.00065 -0.00065 2.10293 A17 1.70156 0.00001 0.00000 0.00041 0.00041 1.70197 A18 1.61908 -0.00003 0.00000 -0.00125 -0.00125 1.61783 A19 2.02241 -0.00002 0.00000 -0.00015 -0.00015 2.02227 A20 2.08819 -0.00002 0.00000 -0.00057 -0.00057 2.08761 A21 1.74348 0.00001 0.00000 0.00003 0.00003 1.74351 A22 2.10291 0.00004 0.00000 0.00058 0.00058 2.10349 A23 1.70140 0.00000 0.00000 -0.00018 -0.00018 1.70122 A24 1.61927 -0.00002 0.00000 0.00052 0.00052 1.61979 A25 2.06117 0.00003 0.00000 0.00003 0.00003 2.06120 A26 2.10814 -0.00002 0.00000 -0.00025 -0.00025 2.10789 A27 2.10135 -0.00001 0.00000 0.00016 0.00016 2.10150 A28 2.06145 0.00004 0.00000 0.00023 0.00023 2.06168 A29 2.10772 0.00000 0.00000 0.00000 0.00000 2.10772 A30 2.10159 -0.00004 0.00000 -0.00041 -0.00041 2.10118 A31 1.87476 -0.00004 0.00000 -0.00077 -0.00078 1.87398 A32 1.73762 0.00002 0.00000 -0.00133 -0.00133 1.73629 A33 1.56410 0.00002 0.00000 0.00084 0.00085 1.56494 A34 1.86727 0.00000 0.00000 0.00008 0.00008 1.86736 A35 2.19963 -0.00001 0.00000 -0.00041 -0.00041 2.19922 A36 2.10119 0.00000 0.00000 0.00092 0.00092 2.10211 A37 1.87573 0.00000 0.00000 0.00061 0.00060 1.87633 A38 1.73889 -0.00001 0.00000 0.00066 0.00066 1.73955 A39 1.56446 -0.00002 0.00000 -0.00105 -0.00105 1.56340 A40 1.86751 -0.00006 0.00000 -0.00060 -0.00060 1.86691 A41 2.19836 0.00004 0.00000 0.00023 0.00023 2.19858 A42 2.10095 0.00003 0.00000 0.00037 0.00037 2.10131 A43 1.90293 0.00005 0.00000 0.00052 0.00052 1.90345 A44 2.35338 0.00000 0.00000 0.00016 0.00016 2.35354 A45 2.02686 -0.00004 0.00000 -0.00068 -0.00068 2.02618 A46 1.90280 0.00011 0.00000 0.00047 0.00047 1.90327 A47 2.35344 -0.00002 0.00000 0.00036 0.00036 2.35380 A48 2.02694 -0.00010 0.00000 -0.00083 -0.00083 2.02612 A49 1.88408 -0.00011 0.00000 -0.00048 -0.00048 1.88360 D1 0.00850 -0.00002 0.00000 0.00469 0.00469 0.01320 D2 2.09569 -0.00003 0.00000 0.00444 0.00444 2.10013 D3 -2.02099 -0.00004 0.00000 0.00422 0.00422 -2.01676 D4 -2.08010 -0.00002 0.00000 0.00413 0.00413 -2.07597 D5 0.00709 -0.00003 0.00000 0.00387 0.00387 0.01096 D6 2.17360 -0.00004 0.00000 0.00366 0.00366 2.17726 D7 2.03762 -0.00002 0.00000 0.00428 0.00428 2.04190 D8 -2.15838 -0.00003 0.00000 0.00403 0.00403 -2.15435 D9 0.00813 -0.00005 0.00000 0.00381 0.00381 0.01194 D10 1.21809 -0.00003 0.00000 -0.00350 -0.00350 1.21458 D11 -1.53677 -0.00002 0.00000 -0.00366 -0.00366 -1.54043 D12 3.02085 0.00000 0.00000 -0.00265 -0.00265 3.01819 D13 -2.95868 -0.00003 0.00000 -0.00303 -0.00303 -2.96171 D14 0.56965 -0.00002 0.00000 -0.00318 -0.00318 0.56646 D15 -1.15592 0.00000 0.00000 -0.00218 -0.00218 -1.15810 D16 -0.79506 -0.00002 0.00000 -0.00335 -0.00335 -0.79841 D17 2.73326 -0.00001 0.00000 -0.00351 -0.00351 2.72975 D18 1.00770 0.00001 0.00000 -0.00250 -0.00250 1.00519 D19 2.95186 0.00003 0.00000 -0.00255 -0.00255 2.94931 D20 -0.57988 0.00005 0.00000 -0.00279 -0.00279 -0.58267 D21 1.14742 0.00003 0.00000 -0.00231 -0.00232 1.14510 D22 -1.22582 0.00002 0.00000 -0.00274 -0.00274 -1.22856 D23 1.52562 0.00005 0.00000 -0.00298 -0.00298 1.52264 D24 -3.03027 0.00003 0.00000 -0.00250 -0.00251 -3.03277 D25 0.78752 0.00002 0.00000 -0.00249 -0.00249 0.78503 D26 -2.74422 0.00004 0.00000 -0.00272 -0.00272 -2.74695 D27 -1.01693 0.00002 0.00000 -0.00225 -0.00225 -1.01918 D28 -0.60043 0.00003 0.00000 0.00088 0.00088 -0.59956 D29 2.70918 0.00003 0.00000 0.00212 0.00212 2.71130 D30 2.94625 0.00003 0.00000 0.00049 0.00049 2.94674 D31 -0.02732 0.00003 0.00000 0.00173 0.00173 -0.02559 D32 1.19442 0.00005 0.00000 0.00087 0.00087 1.19529 D33 -1.77915 0.00005 0.00000 0.00211 0.00211 -1.77703 D34 1.07083 0.00002 0.00000 -0.00388 -0.00388 1.06696 D35 -0.87180 0.00002 0.00000 -0.00320 -0.00320 -0.87499 D36 -2.97997 0.00000 0.00000 -0.00417 -0.00417 -2.98414 D37 3.12911 0.00004 0.00000 -0.00336 -0.00336 3.12575 D38 1.18648 0.00004 0.00000 -0.00268 -0.00268 1.18380 D39 -0.92169 0.00003 0.00000 -0.00365 -0.00365 -0.92534 D40 -1.03729 0.00003 0.00000 -0.00420 -0.00420 -1.04148 D41 -2.97991 0.00003 0.00000 -0.00352 -0.00352 -2.98343 D42 1.19510 0.00002 0.00000 -0.00449 -0.00449 1.19061 D43 0.60074 -0.00001 0.00000 0.00056 0.00056 0.60130 D44 -2.70967 -0.00002 0.00000 0.00019 0.00019 -2.70947 D45 -2.94921 0.00000 0.00000 0.00013 0.00013 -2.94908 D46 0.02357 -0.00001 0.00000 -0.00024 -0.00024 0.02334 D47 -1.19756 -0.00001 0.00000 0.00032 0.00033 -1.19724 D48 1.77522 -0.00001 0.00000 -0.00005 -0.00005 1.77518 D49 -1.07238 0.00001 0.00000 -0.00369 -0.00370 -1.07607 D50 0.87132 -0.00006 0.00000 -0.00390 -0.00390 0.86742 D51 2.97942 -0.00003 0.00000 -0.00367 -0.00367 2.97575 D52 -3.13215 0.00002 0.00000 -0.00350 -0.00350 -3.13565 D53 -1.18846 -0.00004 0.00000 -0.00371 -0.00371 -1.19216 D54 0.91965 -0.00001 0.00000 -0.00347 -0.00347 0.91617 D55 1.03492 -0.00002 0.00000 -0.00416 -0.00416 1.03076 D56 2.97861 -0.00008 0.00000 -0.00436 -0.00436 2.97425 D57 -1.19647 -0.00005 0.00000 -0.00413 -0.00413 -1.20060 D58 0.00221 -0.00003 0.00000 0.00028 0.00028 0.00248 D59 2.97639 -0.00003 0.00000 -0.00092 -0.00092 2.97547 D60 -2.97126 -0.00002 0.00000 0.00069 0.00069 -2.97057 D61 0.00293 -0.00002 0.00000 -0.00051 -0.00051 0.00242 D62 0.00160 0.00000 0.00000 0.00480 0.00480 0.00639 D63 -1.85262 0.00003 0.00000 0.00405 0.00405 -1.84856 D64 1.79431 -0.00002 0.00000 0.00400 0.00400 1.79831 D65 1.85389 0.00001 0.00000 0.00301 0.00301 1.85691 D66 -0.00032 0.00004 0.00000 0.00227 0.00227 0.00195 D67 -2.63658 0.00000 0.00000 0.00222 0.00222 -2.63436 D68 -1.79047 0.00000 0.00000 0.00450 0.00450 -1.78596 D69 2.63850 0.00003 0.00000 0.00376 0.00376 2.64226 D70 0.00224 -0.00001 0.00000 0.00371 0.00371 0.00595 D71 1.93811 -0.00006 0.00000 -0.00375 -0.00376 1.93436 D72 -1.20742 -0.00001 0.00000 -0.00321 -0.00322 -1.21064 D73 -0.01041 -0.00003 0.00000 -0.00241 -0.00241 -0.01282 D74 3.12725 0.00002 0.00000 -0.00187 -0.00187 3.12538 D75 -2.68327 -0.00002 0.00000 -0.00336 -0.00336 -2.68663 D76 0.45438 0.00003 0.00000 -0.00282 -0.00282 0.45156 D77 -1.93919 -0.00002 0.00000 -0.00217 -0.00217 -1.94136 D78 1.20717 -0.00004 0.00000 -0.00258 -0.00258 1.20459 D79 0.01095 -0.00004 0.00000 -0.00143 -0.00143 0.00952 D80 -3.12587 -0.00006 0.00000 -0.00185 -0.00185 -3.12772 D81 2.68106 0.00001 0.00000 -0.00141 -0.00141 2.67965 D82 -0.45576 -0.00001 0.00000 -0.00182 -0.00182 -0.45758 D83 -0.01747 0.00002 0.00000 -0.00008 -0.00008 -0.01755 D84 3.12036 0.00004 0.00000 0.00025 0.00025 3.12061 D85 0.01727 0.00000 0.00000 0.00150 0.00150 0.01876 D86 -3.12122 -0.00003 0.00000 0.00107 0.00107 -3.12015 Item Value Threshold Converged? Maximum Force 0.001075 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.013192 0.001800 NO RMS Displacement 0.003366 0.001200 NO Predicted change in Energy=-1.881390D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066663 -0.441205 -0.441126 2 1 0 -0.208562 -0.670298 -1.534537 3 6 0 0.802938 0.799926 -0.299784 4 1 0 1.071447 1.181047 -1.324972 5 6 0 -1.420947 -0.289600 0.160568 6 1 0 -2.017991 -1.212807 0.239073 7 6 0 0.132984 1.915656 0.425357 8 1 0 0.781441 2.758197 0.716081 9 6 0 -1.243748 2.093987 0.294537 10 6 0 -2.044094 0.957655 0.156550 11 6 0 -0.876005 -0.124714 2.256092 12 6 0 -0.062350 1.018787 2.390720 13 1 0 -1.701203 3.080412 0.457454 14 1 0 -3.139390 1.039274 0.207296 15 6 0 1.333160 0.538431 2.586185 16 6 0 0.017093 -1.310123 2.371249 17 8 0 1.343606 -0.870591 2.554436 18 8 0 2.412842 1.079377 2.762792 19 8 0 -0.148961 -2.518933 2.344914 20 1 0 1.772809 0.535726 0.202980 21 1 0 0.458052 -1.331288 0.001437 22 1 0 -1.931169 -0.197974 2.529627 23 1 0 -0.375511 1.985622 2.791883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126129 0.000000 3 C 1.522035 2.170093 0.000000 4 H 2.169834 2.260491 1.126215 0.000000 5 C 1.489666 2.118535 2.518860 3.252946 0.000000 6 H 2.205838 2.591147 3.507008 4.209679 1.102241 7 C 2.519017 3.262667 1.489806 2.117549 2.710714 8 H 3.506363 4.219001 2.206188 2.595651 3.801075 9 C 2.890317 3.472521 2.493338 2.969242 2.393916 10 C 2.494846 2.979796 2.887682 3.457080 1.394264 11 C 2.833759 3.887417 3.194732 4.280374 2.171490 12 C 3.186055 4.275749 2.834685 3.888212 2.920829 13 H 3.985092 4.501537 3.470554 3.804237 3.394653 14 H 3.471876 3.813971 3.982005 4.483201 2.172818 15 C 3.476177 4.562706 2.945902 3.972229 3.762228 16 C 2.944738 3.964272 3.493462 4.580353 2.827814 17 O 3.338656 4.378246 3.351048 4.396941 3.702824 18 O 4.327263 5.329180 3.471204 4.303428 4.831522 19 O 3.476456 4.297806 4.349180 5.352318 3.370347 20 H 2.180120 2.898153 1.123933 1.800829 3.298945 21 H 1.124027 1.800138 2.179852 2.906448 2.154316 22 H 3.515809 4.439357 4.059151 5.076941 2.425110 23 H 4.054284 5.079340 3.514686 4.437288 3.632270 6 7 8 9 10 6 H 0.000000 7 C 3.801142 0.000000 8 H 4.881929 1.102221 0.000000 9 C 3.396677 1.394384 2.172617 0.000000 10 C 2.172187 2.393677 3.396862 1.396727 0.000000 11 C 2.560556 2.921089 3.664688 2.984220 2.635153 12 C 3.665260 2.169144 2.557723 2.635477 2.987066 13 H 4.310427 2.173000 2.516790 1.099473 2.171225 14 H 2.516031 3.394706 4.311204 2.171058 1.099505 15 C 4.450392 2.829550 2.954496 3.783102 4.181473 16 C 2.949104 3.769029 4.458142 4.182154 3.781031 17 O 4.096139 3.709684 4.106541 4.537650 4.535289 18 O 5.590666 3.370567 3.109491 4.526850 5.164455 19 O 3.103837 4.840431 5.600611 5.165427 4.524061 20 H 4.174786 2.154689 2.487059 3.396495 3.840433 21 H 2.490241 3.290597 4.164035 3.835955 3.394710 22 H 2.506803 3.627136 4.402970 3.274334 2.641917 23 H 4.409595 2.421551 2.498872 2.646188 3.284184 11 12 13 14 15 11 C 0.000000 12 C 1.409877 0.000000 13 H 3.766813 3.267056 0.000000 14 H 3.267315 3.773054 2.509424 0.000000 15 C 2.330050 1.488756 4.494499 5.090546 0.000000 16 C 1.488650 2.330345 5.088413 4.490628 2.279338 17 O 2.360511 2.360776 5.410972 5.408688 1.409419 18 O 3.538798 2.503734 5.122899 6.112238 1.220461 19 O 2.503751 3.539076 6.109388 5.115947 3.406225 20 H 3.415797 2.896095 4.313809 4.937943 2.423420 21 H 2.884268 3.391511 4.932894 4.313182 3.307958 22 H 1.092501 2.234343 3.885177 2.895480 3.346839 23 H 2.234073 1.092598 2.899238 3.900601 2.248606 16 17 18 19 20 16 C 0.000000 17 O 1.409390 0.000000 18 O 3.406263 2.233619 0.000000 19 O 1.220447 2.233536 4.436811 0.000000 20 H 3.345308 2.773317 2.694038 4.196668 0.000000 21 H 2.410581 2.741213 4.154226 2.696451 2.292367 22 H 2.248929 3.343228 4.533919 2.932104 4.435206 23 H 3.345595 3.342110 2.932071 4.532342 3.663318 21 22 23 21 H 0.000000 22 H 3.658486 0.000000 23 H 4.413990 2.693871 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.958441 -0.754056 1.442492 2 1 0 1.676973 -1.127239 2.225188 3 6 0 0.974308 0.767879 1.435191 4 1 0 1.710944 1.132905 2.204920 5 6 0 1.363607 -1.358810 0.142793 6 1 0 1.198497 -2.444274 0.045618 7 6 0 1.377588 1.351811 0.125264 8 1 0 1.222835 2.437496 0.014670 9 6 0 2.310023 0.684926 -0.668548 10 6 0 2.303675 -0.711748 -0.658177 11 6 0 -0.294365 -0.707039 -1.098857 12 6 0 -0.289624 0.702828 -1.101279 13 1 0 2.920162 1.233230 -1.400624 14 1 0 2.910646 -1.276097 -1.380678 15 6 0 -1.420629 1.142545 -0.238799 16 6 0 -1.429740 -1.136774 -0.237271 17 8 0 -2.076019 0.005814 0.275757 18 8 0 -1.878213 2.223368 0.095812 19 8 0 -1.896292 -2.213405 0.098414 20 1 0 -0.030090 1.165241 1.745856 21 1 0 -0.057901 -1.126957 1.744865 22 1 0 0.063982 -1.351878 -1.904666 23 1 0 0.068429 1.341979 -1.911869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202942 0.8806251 0.6753606 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 470.5572979004 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001546 -0.000004 0.001626 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504155615820E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037215 -0.000007554 -0.000010805 2 1 -0.000044337 0.000018663 -0.000010384 3 6 0.000035745 0.000045681 -0.000004118 4 1 0.000079720 0.000000257 0.000016854 5 6 -0.000036893 -0.000097767 0.000053500 6 1 -0.000033288 -0.000000868 -0.000037958 7 6 0.000092229 -0.000016808 -0.000042189 8 1 -0.000021897 0.000036614 -0.000049633 9 6 -0.000008251 0.000082091 0.000028599 10 6 -0.000093466 0.000007677 -0.000002569 11 6 0.000192895 -0.000415834 -0.000050144 12 6 0.000360807 -0.000054539 0.000089848 13 1 -0.000015621 -0.000003107 -0.000018356 14 1 0.000000939 -0.000007932 0.000030898 15 6 -0.000324675 0.000201170 0.000002550 16 6 -0.000362916 0.000348816 -0.000037065 17 8 0.000120622 -0.000000728 0.000074411 18 8 0.000105930 0.000111325 -0.000047381 19 8 -0.000100361 -0.000174649 -0.000049965 20 1 -0.000032743 -0.000027480 0.000072407 21 1 0.000019489 -0.000027910 -0.000041684 22 1 0.000011008 -0.000033508 0.000034555 23 1 0.000017849 0.000016389 -0.000001373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415834 RMS 0.000115454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000407423 RMS 0.000058436 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 13 14 15 16 18 19 28 32 33 35 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07811 0.00247 0.00519 0.00959 0.01344 Eigenvalues --- 0.01483 0.01654 0.01731 0.02299 0.02592 Eigenvalues --- 0.02777 0.03187 0.03387 0.03558 0.03807 Eigenvalues --- 0.03825 0.04003 0.04281 0.04300 0.04552 Eigenvalues --- 0.04984 0.05507 0.05900 0.06266 0.06862 Eigenvalues --- 0.07140 0.07978 0.08783 0.09179 0.09893 Eigenvalues --- 0.10620 0.10944 0.11442 0.12537 0.13586 Eigenvalues --- 0.13972 0.14686 0.17647 0.18712 0.27379 Eigenvalues --- 0.32659 0.33896 0.37448 0.38272 0.38917 Eigenvalues --- 0.39604 0.40204 0.40394 0.40605 0.42365 Eigenvalues --- 0.42475 0.42925 0.44722 0.46157 0.47482 Eigenvalues --- 0.51131 0.57767 0.78972 0.94261 0.96935 Eigenvalues --- 0.97222 1.43457 1.45092 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.54936 0.54332 -0.16285 0.15105 0.14589 D29 D28 D67 D76 D75 1 0.14219 0.13545 -0.13497 -0.13041 -0.12329 RFO step: Lambda0=3.023571893D-09 Lambda=-1.65985968D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124297 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12807 0.00001 0.00000 0.00002 0.00002 2.12809 R2 2.87623 0.00009 0.00000 -0.00001 -0.00001 2.87622 R3 2.81506 0.00008 0.00000 0.00022 0.00022 2.81528 R4 2.12410 0.00001 0.00000 -0.00003 -0.00003 2.12407 R5 2.12824 0.00000 0.00000 -0.00002 -0.00002 2.12822 R6 2.81532 0.00001 0.00000 -0.00010 -0.00010 2.81523 R7 2.12392 0.00001 0.00000 0.00001 0.00001 2.12393 R8 2.08293 0.00002 0.00000 0.00000 0.00000 2.08294 R9 2.63478 0.00007 0.00000 0.00018 0.00018 2.63496 R10 4.10352 0.00001 0.00000 -0.00052 -0.00052 4.10300 R11 2.08290 0.00000 0.00000 0.00000 0.00000 2.08290 R12 2.63500 0.00008 0.00000 0.00012 0.00012 2.63513 R13 4.09909 0.00001 0.00000 0.00045 0.00045 4.09954 R14 2.63943 0.00008 0.00000 0.00013 0.00013 2.63957 R15 2.07770 0.00000 0.00000 -0.00004 -0.00004 2.07766 R16 2.07776 0.00000 0.00000 -0.00007 -0.00007 2.07769 R17 2.66428 0.00019 0.00000 -0.00008 -0.00008 2.66420 R18 2.81314 -0.00041 0.00000 0.00024 0.00024 2.81338 R19 2.06453 0.00000 0.00000 0.00001 0.00001 2.06454 R20 2.81334 -0.00033 0.00000 0.00013 0.00013 2.81348 R21 2.06471 0.00001 0.00000 0.00001 0.00001 2.06472 R22 2.66342 0.00012 0.00000 0.00030 0.00030 2.66372 R23 2.30634 0.00014 0.00000 0.00011 0.00011 2.30644 R24 2.66336 0.00021 0.00000 0.00054 0.00054 2.66390 R25 2.30631 0.00019 0.00000 0.00016 0.00016 2.30647 A1 1.90503 0.00000 0.00000 -0.00010 -0.00010 1.90493 A2 1.87374 -0.00001 0.00000 -0.00034 -0.00034 1.87340 A3 1.85461 0.00000 0.00000 0.00022 0.00022 1.85483 A4 1.98113 0.00001 0.00000 0.00005 0.00005 1.98119 A5 1.92032 0.00000 0.00000 0.00009 0.00009 1.92041 A6 1.92405 -0.00001 0.00000 0.00007 0.00007 1.92412 A7 1.90460 0.00000 0.00000 0.00001 0.00001 1.90461 A8 1.98118 0.00000 0.00000 -0.00010 -0.00010 1.98109 A9 1.92078 0.00000 0.00000 -0.00002 -0.00002 1.92076 A10 1.87219 -0.00001 0.00000 0.00019 0.00019 1.87238 A11 1.85564 0.00000 0.00000 -0.00019 -0.00019 1.85545 A12 1.92449 0.00000 0.00000 0.00010 0.00010 1.92459 A13 2.02191 0.00002 0.00000 0.00016 0.00016 2.02206 A14 2.09001 -0.00001 0.00000 -0.00033 -0.00034 2.08967 A15 1.74098 -0.00003 0.00000 0.00039 0.00039 1.74137 A16 2.10293 -0.00001 0.00000 0.00002 0.00002 2.10296 A17 1.70197 0.00002 0.00000 -0.00027 -0.00027 1.70170 A18 1.61783 0.00002 0.00000 0.00025 0.00025 1.61808 A19 2.02227 0.00001 0.00000 0.00010 0.00010 2.02236 A20 2.08761 0.00002 0.00000 0.00041 0.00041 2.08803 A21 1.74351 -0.00002 0.00000 -0.00008 -0.00008 1.74342 A22 2.10349 -0.00002 0.00000 -0.00029 -0.00029 2.10320 A23 1.70122 0.00001 0.00000 -0.00020 -0.00020 1.70102 A24 1.61979 0.00001 0.00000 -0.00028 -0.00028 1.61951 A25 2.06120 0.00000 0.00000 -0.00004 -0.00004 2.06116 A26 2.10789 0.00002 0.00000 0.00032 0.00032 2.10821 A27 2.10150 -0.00002 0.00000 -0.00028 -0.00028 2.10122 A28 2.06168 0.00000 0.00000 -0.00012 -0.00012 2.06155 A29 2.10772 -0.00001 0.00000 -0.00008 -0.00008 2.10764 A30 2.10118 0.00001 0.00000 0.00018 0.00018 2.10137 A31 1.87398 -0.00001 0.00000 0.00028 0.00028 1.87426 A32 1.73629 -0.00002 0.00000 -0.00014 -0.00014 1.73616 A33 1.56494 0.00001 0.00000 0.00011 0.00011 1.56505 A34 1.86736 0.00005 0.00000 0.00007 0.00007 1.86743 A35 2.19922 -0.00001 0.00000 0.00003 0.00003 2.19925 A36 2.10211 -0.00004 0.00000 -0.00025 -0.00025 2.10186 A37 1.87633 0.00000 0.00000 -0.00028 -0.00028 1.87605 A38 1.73955 -0.00005 0.00000 -0.00064 -0.00064 1.73892 A39 1.56340 0.00001 0.00000 0.00070 0.00070 1.56410 A40 1.86691 0.00006 0.00000 0.00028 0.00028 1.86719 A41 2.19858 0.00000 0.00000 -0.00017 -0.00017 2.19841 A42 2.10131 -0.00004 0.00000 -0.00006 -0.00006 2.10125 A43 1.90345 -0.00006 0.00000 -0.00028 -0.00028 1.90318 A44 2.35354 -0.00003 0.00000 -0.00008 -0.00008 2.35346 A45 2.02618 0.00009 0.00000 0.00036 0.00036 2.02654 A46 1.90327 -0.00004 0.00000 -0.00025 -0.00025 1.90302 A47 2.35380 -0.00007 0.00000 -0.00021 -0.00021 2.35358 A48 2.02612 0.00011 0.00000 0.00046 0.00046 2.02658 A49 1.88360 0.00000 0.00000 0.00018 0.00018 1.88378 D1 0.01320 -0.00003 0.00000 -0.00306 -0.00306 0.01013 D2 2.10013 -0.00003 0.00000 -0.00287 -0.00287 2.09726 D3 -2.01676 -0.00003 0.00000 -0.00283 -0.00283 -2.01959 D4 -2.07597 -0.00002 0.00000 -0.00260 -0.00260 -2.07857 D5 0.01096 -0.00003 0.00000 -0.00241 -0.00241 0.00855 D6 2.17726 -0.00003 0.00000 -0.00237 -0.00237 2.17489 D7 2.04190 -0.00003 0.00000 -0.00280 -0.00280 2.03910 D8 -2.15435 -0.00003 0.00000 -0.00261 -0.00261 -2.15696 D9 0.01194 -0.00003 0.00000 -0.00257 -0.00257 0.00937 D10 1.21458 -0.00001 0.00000 0.00190 0.00190 1.21648 D11 -1.54043 0.00000 0.00000 0.00230 0.00230 -1.53814 D12 3.01819 0.00000 0.00000 0.00185 0.00185 3.02004 D13 -2.96171 -0.00001 0.00000 0.00157 0.00157 -2.96013 D14 0.56646 0.00000 0.00000 0.00197 0.00197 0.56844 D15 -1.15810 0.00000 0.00000 0.00152 0.00152 -1.15657 D16 -0.79841 0.00000 0.00000 0.00178 0.00178 -0.79663 D17 2.72975 0.00001 0.00000 0.00218 0.00218 2.73194 D18 1.00519 0.00001 0.00000 0.00173 0.00173 1.00693 D19 2.94931 0.00004 0.00000 0.00114 0.00114 2.95045 D20 -0.58267 0.00003 0.00000 0.00165 0.00165 -0.58101 D21 1.14510 0.00004 0.00000 0.00138 0.00138 1.14648 D22 -1.22856 0.00004 0.00000 0.00123 0.00123 -1.22734 D23 1.52264 0.00004 0.00000 0.00174 0.00174 1.52439 D24 -3.03277 0.00004 0.00000 0.00147 0.00147 -3.03130 D25 0.78503 0.00003 0.00000 0.00116 0.00116 0.78619 D26 -2.74695 0.00003 0.00000 0.00167 0.00167 -2.74527 D27 -1.01918 0.00004 0.00000 0.00140 0.00140 -1.01778 D28 -0.59956 0.00003 0.00000 -0.00049 -0.00049 -0.60005 D29 2.71130 0.00002 0.00000 -0.00033 -0.00033 2.71096 D30 2.94674 0.00003 0.00000 -0.00010 -0.00010 2.94664 D31 -0.02559 0.00002 0.00000 0.00006 0.00006 -0.02553 D32 1.19529 0.00000 0.00000 0.00005 0.00005 1.19535 D33 -1.77703 0.00000 0.00000 0.00021 0.00021 -1.77682 D34 1.06696 0.00001 0.00000 0.00089 0.00089 1.06785 D35 -0.87499 -0.00004 0.00000 0.00078 0.00078 -0.87421 D36 -2.98414 0.00000 0.00000 0.00103 0.00103 -2.98310 D37 3.12575 0.00002 0.00000 0.00108 0.00108 3.12683 D38 1.18380 -0.00002 0.00000 0.00097 0.00097 1.18478 D39 -0.92534 0.00002 0.00000 0.00122 0.00122 -0.92412 D40 -1.04148 0.00002 0.00000 0.00112 0.00112 -1.04037 D41 -2.98343 -0.00003 0.00000 0.00101 0.00101 -2.98242 D42 1.19061 0.00001 0.00000 0.00126 0.00126 1.19187 D43 0.60130 -0.00001 0.00000 -0.00020 -0.00020 0.60110 D44 -2.70947 -0.00001 0.00000 -0.00022 -0.00022 -2.70969 D45 -2.94908 0.00000 0.00000 0.00044 0.00044 -2.94864 D46 0.02334 0.00000 0.00000 0.00042 0.00042 0.02375 D47 -1.19724 0.00001 0.00000 -0.00001 -0.00001 -1.19724 D48 1.77518 0.00001 0.00000 -0.00003 -0.00003 1.77515 D49 -1.07607 -0.00001 0.00000 0.00096 0.00096 -1.07511 D50 0.86742 0.00004 0.00000 0.00092 0.00092 0.86834 D51 2.97575 -0.00001 0.00000 0.00094 0.00094 2.97669 D52 -3.13565 -0.00002 0.00000 0.00093 0.00093 -3.13472 D53 -1.19216 0.00003 0.00000 0.00089 0.00090 -1.19127 D54 0.91617 -0.00001 0.00000 0.00091 0.00091 0.91708 D55 1.03076 0.00000 0.00000 0.00131 0.00131 1.03207 D56 2.97425 0.00005 0.00000 0.00127 0.00127 2.97552 D57 -1.20060 0.00001 0.00000 0.00128 0.00128 -1.19932 D58 0.00248 -0.00001 0.00000 -0.00026 -0.00026 0.00222 D59 2.97547 -0.00001 0.00000 -0.00045 -0.00045 2.97502 D60 -2.97057 -0.00002 0.00000 -0.00031 -0.00031 -2.97088 D61 0.00242 -0.00001 0.00000 -0.00049 -0.00049 0.00193 D62 0.00639 -0.00002 0.00000 -0.00141 -0.00141 0.00498 D63 -1.84856 0.00001 0.00000 -0.00070 -0.00070 -1.84926 D64 1.79831 -0.00001 0.00000 -0.00079 -0.00079 1.79751 D65 1.85691 -0.00002 0.00000 -0.00142 -0.00142 1.85549 D66 0.00195 0.00001 0.00000 -0.00071 -0.00071 0.00124 D67 -2.63436 -0.00001 0.00000 -0.00080 -0.00080 -2.63517 D68 -1.78596 -0.00002 0.00000 -0.00180 -0.00180 -1.78776 D69 2.64226 0.00000 0.00000 -0.00109 -0.00109 2.64118 D70 0.00595 -0.00001 0.00000 -0.00118 -0.00118 0.00477 D71 1.93436 0.00001 0.00000 0.00101 0.00101 1.93536 D72 -1.21064 0.00001 0.00000 0.00070 0.00070 -1.20994 D73 -0.01282 0.00001 0.00000 0.00073 0.00073 -0.01209 D74 3.12538 0.00002 0.00000 0.00042 0.00042 3.12580 D75 -2.68663 0.00000 0.00000 0.00099 0.00099 -2.68564 D76 0.45156 0.00001 0.00000 0.00069 0.00069 0.45225 D77 -1.94136 -0.00001 0.00000 0.00093 0.00093 -1.94043 D78 1.20459 -0.00003 0.00000 0.00086 0.00086 1.20545 D79 0.00952 -0.00002 0.00000 0.00047 0.00047 0.00998 D80 -3.12772 -0.00004 0.00000 0.00039 0.00039 -3.12733 D81 2.67965 0.00001 0.00000 0.00051 0.00051 2.68016 D82 -0.45758 -0.00001 0.00000 0.00043 0.00043 -0.45715 D83 -0.01755 0.00002 0.00000 -0.00001 -0.00001 -0.01755 D84 3.12061 0.00004 0.00000 0.00005 0.00005 3.12066 D85 0.01876 -0.00002 0.00000 -0.00043 -0.00043 0.01833 D86 -3.12015 -0.00002 0.00000 -0.00019 -0.00019 -3.12034 Item Value Threshold Converged? Maximum Force 0.000407 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004783 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-8.284449D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067479 -0.441407 -0.441806 2 1 0 -0.210568 -0.668449 -1.535498 3 6 0 0.803243 0.798791 -0.299215 4 1 0 1.073722 1.179571 -1.324000 5 6 0 -1.421394 -0.289592 0.160949 6 1 0 -2.018655 -1.212617 0.239954 7 6 0 0.133391 1.915075 0.425064 8 1 0 0.781962 2.757515 0.715826 9 6 0 -1.243329 2.094022 0.294260 10 6 0 -2.044224 0.957927 0.156774 11 6 0 -0.875759 -0.124882 2.256021 12 6 0 -0.062866 1.019065 2.390993 13 1 0 -1.700613 3.080570 0.456761 14 1 0 -3.139443 1.039787 0.207952 15 6 0 1.333074 0.539911 2.586872 16 6 0 0.018163 -1.309909 2.370343 17 8 0 1.344485 -0.869248 2.554382 18 8 0 2.412179 1.081908 2.764173 19 8 0 -0.147385 -2.518851 2.343041 20 1 0 1.772165 0.533510 0.204819 21 1 0 0.456758 -1.332646 -0.001050 22 1 0 -1.930717 -0.199122 2.530103 23 1 0 -0.376932 1.985638 2.792097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126137 0.000000 3 C 1.522032 2.170024 0.000000 4 H 2.169833 2.260378 1.126205 0.000000 5 C 1.489781 2.118387 2.518995 3.254092 0.000000 6 H 2.206048 2.591819 3.507074 4.210856 1.102242 7 C 2.518893 3.261396 1.489755 2.117643 2.710659 8 H 3.506389 4.217915 2.206209 2.595365 3.800990 9 C 2.890124 3.470714 2.493650 2.970473 2.393970 10 C 2.494785 2.978452 2.888133 3.458815 1.394359 11 C 2.834038 3.887616 3.193970 4.280026 2.171215 12 C 3.187122 4.276313 2.834763 3.888286 2.920835 13 H 3.984830 4.499386 3.470923 3.805502 3.394622 14 H 3.471755 3.812610 3.982470 4.485217 2.172821 15 C 3.478135 4.564745 2.945715 3.971315 3.763014 16 C 2.944454 3.964768 3.491347 4.578196 2.827507 17 O 3.339735 4.380140 3.349375 4.394635 3.703324 18 O 4.329837 5.331953 3.471768 4.302809 4.832605 19 O 3.475274 4.297795 4.346488 5.349450 3.369603 20 H 2.180110 2.899076 1.123938 1.800696 3.298218 21 H 1.124009 1.800281 2.179904 2.905525 2.154452 22 H 3.516049 4.439402 4.058990 5.077554 2.424971 23 H 4.055174 5.079364 3.515342 4.438063 3.631875 6 7 8 9 10 6 H 0.000000 7 C 3.801056 0.000000 8 H 4.881788 1.102221 0.000000 9 C 3.396754 1.394450 2.172498 0.000000 10 C 2.172288 2.393766 3.396819 1.396798 0.000000 11 C 2.560060 2.920995 3.664485 2.984485 2.635266 12 C 3.665035 2.169384 2.557758 2.635396 2.986846 13 H 4.310407 2.173236 2.516875 1.099451 2.171099 14 H 2.516052 3.394806 4.311142 2.171200 1.099466 15 C 4.451232 2.829086 2.953354 3.782748 4.181657 16 C 2.949008 3.768011 4.456988 4.181892 3.781059 17 O 4.096973 3.708530 4.104890 4.537169 4.535465 18 O 5.591852 3.370233 3.108213 4.526321 5.164632 19 O 3.103365 4.839129 5.599245 5.164997 4.523908 20 H 4.173789 2.154718 2.487534 3.396528 3.840217 21 H 2.490012 3.291479 4.165223 3.836608 3.395077 22 H 2.505931 3.627886 4.403627 3.275668 2.642790 23 H 4.408801 2.422449 2.499947 2.646050 3.283441 11 12 13 14 15 11 C 0.000000 12 C 1.409832 0.000000 13 H 3.767312 3.266997 0.000000 14 H 3.267309 3.772456 2.509369 0.000000 15 C 2.330313 1.488828 4.493949 5.090437 0.000000 16 C 1.488776 2.330474 5.088446 4.490822 2.279849 17 O 2.360632 2.360733 5.410517 5.408859 1.409580 18 O 3.539081 2.503809 5.121899 6.112000 1.220517 19 O 2.503834 3.539250 6.109344 5.116144 3.406939 20 H 3.413563 2.895248 4.314068 4.937634 2.422193 21 H 2.885943 3.394470 4.933591 4.313327 3.312362 22 H 1.092506 2.234322 3.886910 2.896257 3.346898 23 H 2.233943 1.092605 2.899104 3.899219 2.248636 16 17 18 19 20 16 C 0.000000 17 O 1.409675 0.000000 18 O 3.406934 2.234053 0.000000 19 O 1.220529 2.234173 4.437812 0.000000 20 H 3.341289 2.769673 2.694559 4.192084 0.000000 21 H 2.411719 2.744636 4.159351 2.695706 2.292426 22 H 2.248889 3.343143 4.533935 2.931963 4.433400 23 H 3.345833 3.342178 2.932004 4.532633 3.663510 21 22 23 21 H 0.000000 22 H 3.659460 0.000000 23 H 4.416755 2.693708 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960083 -0.755559 1.441688 2 1 0 1.680890 -1.127809 2.222746 3 6 0 0.972171 0.766415 1.436211 4 1 0 1.706832 1.132368 2.207371 5 6 0 1.365165 -1.357854 0.140689 6 1 0 1.201245 -2.443337 0.041726 7 6 0 1.375545 1.352753 0.127445 8 1 0 1.219328 2.438361 0.018160 9 6 0 2.309074 0.688418 -0.667333 10 6 0 2.304506 -0.708350 -0.659325 11 6 0 -0.293750 -0.706483 -1.099428 12 6 0 -0.290335 0.703344 -1.101107 13 1 0 2.918796 1.238457 -1.398420 14 1 0 2.911947 -1.270854 -1.382810 15 6 0 -1.421832 1.141960 -0.238588 16 6 0 -1.428304 -1.137879 -0.237374 17 8 0 -2.075925 0.004221 0.275830 18 8 0 -1.880396 2.222426 0.096038 19 8 0 -1.893221 -2.215367 0.098131 20 1 0 -0.033575 1.160894 1.746205 21 1 0 -0.054852 -1.131433 1.745042 22 1 0 0.064435 -1.350588 -1.905902 23 1 0 0.067354 1.343112 -1.911378 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199902 0.8807591 0.6753822 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 470.5502554238 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000426 0.000008 -0.000521 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504166688119E-01 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052947 -0.000011135 0.000007134 2 1 -0.000029660 -0.000001479 -0.000007994 3 6 0.000007606 0.000029518 -0.000013334 4 1 0.000066988 0.000009259 0.000010964 5 6 0.000005381 -0.000018887 0.000040138 6 1 -0.000021932 0.000003782 -0.000053793 7 6 -0.000003794 0.000057356 0.000029687 8 1 -0.000004434 0.000036175 -0.000059647 9 6 -0.000012642 -0.000057318 -0.000007356 10 6 0.000027329 -0.000015169 0.000025221 11 6 0.000261814 -0.000541499 -0.000079480 12 6 0.000446368 -0.000025378 0.000103203 13 1 0.000014688 0.000017265 -0.000010216 14 1 -0.000014536 0.000009145 0.000025762 15 6 -0.000414313 0.000073348 -0.000016325 16 6 -0.000233756 0.000420682 0.000030832 17 8 -0.000042480 -0.000011632 0.000040875 18 8 -0.000038886 -0.000023506 -0.000070063 19 8 0.000024129 0.000091411 -0.000040502 20 1 -0.000030274 -0.000021234 0.000075260 21 1 0.000015386 -0.000019847 -0.000032013 22 1 0.000004429 -0.000020914 0.000022683 23 1 0.000025537 0.000020056 -0.000021035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000541499 RMS 0.000123457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514379 RMS 0.000058470 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 13 14 15 16 18 19 28 32 33 35 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07936 0.00042 0.00425 0.00949 0.01342 Eigenvalues --- 0.01480 0.01595 0.01684 0.02381 0.02589 Eigenvalues --- 0.02829 0.03177 0.03391 0.03559 0.03812 Eigenvalues --- 0.03822 0.04033 0.04262 0.04330 0.04545 Eigenvalues --- 0.04922 0.05506 0.05873 0.06261 0.06870 Eigenvalues --- 0.07139 0.07976 0.08771 0.09180 0.09889 Eigenvalues --- 0.10622 0.10889 0.11534 0.12543 0.13610 Eigenvalues --- 0.14010 0.14689 0.17645 0.18711 0.27665 Eigenvalues --- 0.32694 0.33936 0.37458 0.38322 0.38930 Eigenvalues --- 0.39611 0.40207 0.40396 0.40606 0.42366 Eigenvalues --- 0.42476 0.42998 0.44740 0.46173 0.47522 Eigenvalues --- 0.51033 0.57811 0.78952 0.94157 0.96504 Eigenvalues --- 0.97234 1.41053 1.44928 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55031 0.54649 -0.16310 0.15138 0.14505 D29 D28 D76 D67 D75 1 0.13977 0.13649 -0.13211 -0.13209 -0.12306 RFO step: Lambda0=8.568767154D-09 Lambda=-6.32629215D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01286336 RMS(Int)= 0.00006266 Iteration 2 RMS(Cart)= 0.00008294 RMS(Int)= 0.00001632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12809 0.00001 0.00000 0.00008 0.00008 2.12817 R2 2.87622 0.00006 0.00000 -0.00014 -0.00014 2.87608 R3 2.81528 -0.00002 0.00000 -0.00091 -0.00091 2.81437 R4 2.12407 0.00001 0.00000 -0.00020 -0.00020 2.12387 R5 2.12822 0.00001 0.00000 -0.00007 -0.00007 2.12815 R6 2.81523 0.00000 0.00000 0.00018 0.00018 2.81541 R7 2.12393 0.00001 0.00000 0.00008 0.00008 2.12401 R8 2.08294 0.00000 0.00000 -0.00013 -0.00013 2.08281 R9 2.63496 0.00001 0.00000 -0.00073 -0.00073 2.63423 R10 4.10300 0.00000 0.00000 -0.00219 -0.00219 4.10081 R11 2.08290 0.00001 0.00000 0.00006 0.00006 2.08296 R12 2.63513 0.00000 0.00000 -0.00073 -0.00072 2.63441 R13 4.09954 -0.00002 0.00000 0.00373 0.00372 4.10327 R14 2.63957 0.00002 0.00000 0.00034 0.00036 2.63993 R15 2.07766 0.00001 0.00000 0.00005 0.00005 2.07771 R16 2.07769 0.00002 0.00000 0.00014 0.00014 2.07783 R17 2.66420 0.00012 0.00000 -0.00038 -0.00040 2.66380 R18 2.81338 -0.00051 0.00000 0.00211 0.00211 2.81548 R19 2.06454 0.00000 0.00000 -0.00009 -0.00009 2.06445 R20 2.81348 -0.00044 0.00000 0.00059 0.00059 2.81407 R21 2.06472 0.00000 0.00000 -0.00042 -0.00042 2.06430 R22 2.66372 -0.00007 0.00000 -0.00103 -0.00102 2.66269 R23 2.30644 -0.00005 0.00000 -0.00035 -0.00035 2.30609 R24 2.66390 -0.00009 0.00000 -0.00266 -0.00266 2.66124 R25 2.30647 -0.00009 0.00000 -0.00069 -0.00069 2.30577 A1 1.90493 0.00000 0.00000 -0.00103 -0.00100 1.90393 A2 1.87340 0.00000 0.00000 -0.00063 -0.00062 1.87278 A3 1.85483 -0.00001 0.00000 0.00105 0.00104 1.85587 A4 1.98119 0.00000 0.00000 -0.00026 -0.00032 1.98087 A5 1.92041 0.00001 0.00000 0.00095 0.00096 1.92137 A6 1.92412 0.00000 0.00000 -0.00004 -0.00003 1.92409 A7 1.90461 0.00000 0.00000 -0.00053 -0.00050 1.90411 A8 1.98109 0.00001 0.00000 0.00078 0.00073 1.98182 A9 1.92076 0.00000 0.00000 0.00022 0.00023 1.92099 A10 1.87238 -0.00001 0.00000 0.00032 0.00033 1.87272 A11 1.85545 0.00001 0.00000 -0.00043 -0.00044 1.85501 A12 1.92459 -0.00001 0.00000 -0.00045 -0.00043 1.92416 A13 2.02206 0.00000 0.00000 -0.00094 -0.00093 2.02113 A14 2.08967 0.00000 0.00000 -0.00219 -0.00221 2.08747 A15 1.74137 -0.00001 0.00000 0.00120 0.00118 1.74255 A16 2.10296 0.00001 0.00000 0.00225 0.00226 2.10522 A17 1.70170 0.00002 0.00000 -0.00182 -0.00180 1.69991 A18 1.61808 0.00000 0.00000 0.00289 0.00288 1.62096 A19 2.02236 0.00000 0.00000 -0.00135 -0.00134 2.02102 A20 2.08803 -0.00001 0.00000 0.00106 0.00104 2.08907 A21 1.74342 -0.00002 0.00000 -0.00003 -0.00005 1.74337 A22 2.10320 0.00001 0.00000 0.00184 0.00185 2.10504 A23 1.70102 0.00001 0.00000 0.00001 0.00003 1.70105 A24 1.61951 0.00000 0.00000 -0.00373 -0.00374 1.61577 A25 2.06116 0.00001 0.00000 0.00066 0.00065 2.06181 A26 2.10821 -0.00003 0.00000 -0.00103 -0.00103 2.10719 A27 2.10122 0.00002 0.00000 0.00044 0.00045 2.10167 A28 2.06155 0.00001 0.00000 -0.00021 -0.00023 2.06132 A29 2.10764 0.00000 0.00000 -0.00055 -0.00054 2.10710 A30 2.10137 -0.00001 0.00000 0.00108 0.00109 2.10245 A31 1.87426 -0.00001 0.00000 0.00228 0.00221 1.87648 A32 1.73616 0.00002 0.00000 0.00334 0.00337 1.73952 A33 1.56505 0.00000 0.00000 -0.00304 -0.00301 1.56204 A34 1.86743 0.00000 0.00000 -0.00123 -0.00123 1.86620 A35 2.19925 0.00000 0.00000 0.00064 0.00065 2.19990 A36 2.10186 0.00000 0.00000 -0.00044 -0.00045 2.10141 A37 1.87605 0.00000 0.00000 -0.00205 -0.00212 1.87393 A38 1.73892 0.00000 0.00000 -0.00646 -0.00643 1.73248 A39 1.56410 -0.00002 0.00000 0.00345 0.00348 1.56758 A40 1.86719 -0.00002 0.00000 -0.00014 -0.00015 1.86705 A41 2.19841 0.00003 0.00000 0.00067 0.00067 2.19909 A42 2.10125 0.00000 0.00000 0.00170 0.00170 2.10294 A43 1.90318 0.00002 0.00000 0.00052 0.00052 1.90370 A44 2.35346 -0.00001 0.00000 0.00051 0.00051 2.35397 A45 2.02654 -0.00001 0.00000 -0.00104 -0.00104 2.02550 A46 1.90302 0.00005 0.00000 0.00101 0.00100 1.90402 A47 2.35358 -0.00002 0.00000 0.00053 0.00053 2.35411 A48 2.02658 -0.00003 0.00000 -0.00154 -0.00154 2.02504 A49 1.88378 -0.00005 0.00000 -0.00019 -0.00019 1.88358 D1 0.01013 -0.00002 0.00000 -0.02103 -0.02103 -0.01090 D2 2.09726 -0.00002 0.00000 -0.02049 -0.02049 2.07677 D3 -2.01959 -0.00003 0.00000 -0.02033 -0.02034 -2.03993 D4 -2.07857 -0.00002 0.00000 -0.01934 -0.01934 -2.09792 D5 0.00855 -0.00002 0.00000 -0.01880 -0.01880 -0.01025 D6 2.17489 -0.00003 0.00000 -0.01864 -0.01865 2.15624 D7 2.03910 -0.00002 0.00000 -0.01983 -0.01982 2.01928 D8 -2.15696 -0.00002 0.00000 -0.01928 -0.01927 -2.17624 D9 0.00937 -0.00003 0.00000 -0.01912 -0.01912 -0.00975 D10 1.21648 -0.00002 0.00000 0.01459 0.01459 1.23107 D11 -1.53814 -0.00001 0.00000 0.01643 0.01642 -1.52171 D12 3.02004 0.00000 0.00000 0.01287 0.01290 3.03293 D13 -2.96013 -0.00001 0.00000 0.01270 0.01271 -2.94742 D14 0.56844 -0.00001 0.00000 0.01454 0.01454 0.58298 D15 -1.15657 0.00000 0.00000 0.01098 0.01101 -1.14556 D16 -0.79663 -0.00001 0.00000 0.01372 0.01372 -0.78291 D17 2.73194 0.00000 0.00000 0.01557 0.01555 2.74749 D18 1.00693 0.00001 0.00000 0.01201 0.01202 1.01895 D19 2.95045 0.00003 0.00000 0.00964 0.00963 2.96008 D20 -0.58101 0.00003 0.00000 0.01419 0.01418 -0.56683 D21 1.14648 0.00003 0.00000 0.01004 0.01001 1.15650 D22 -1.22734 0.00004 0.00000 0.00969 0.00968 -1.21765 D23 1.52439 0.00004 0.00000 0.01423 0.01423 1.53862 D24 -3.03130 0.00003 0.00000 0.01009 0.01007 -3.02124 D25 0.78619 0.00003 0.00000 0.00912 0.00912 0.79531 D26 -2.74527 0.00003 0.00000 0.01366 0.01367 -2.73160 D27 -1.01778 0.00002 0.00000 0.00952 0.00951 -1.00827 D28 -0.60005 0.00003 0.00000 -0.00289 -0.00289 -0.60294 D29 2.71096 0.00001 0.00000 -0.00514 -0.00512 2.70584 D30 2.94664 0.00003 0.00000 -0.00019 -0.00020 2.94645 D31 -0.02553 0.00002 0.00000 -0.00243 -0.00243 -0.02796 D32 1.19535 0.00001 0.00000 -0.00017 -0.00020 1.19515 D33 -1.77682 0.00000 0.00000 -0.00241 -0.00243 -1.77925 D34 1.06785 0.00002 0.00000 0.01442 0.01441 1.08226 D35 -0.87421 0.00001 0.00000 0.01373 0.01372 -0.86049 D36 -2.98310 0.00001 0.00000 0.01445 0.01445 -2.96865 D37 3.12683 0.00001 0.00000 0.01325 0.01325 3.14008 D38 1.18478 0.00001 0.00000 0.01256 0.01256 1.19734 D39 -0.92412 0.00001 0.00000 0.01328 0.01329 -0.91083 D40 -1.04037 0.00002 0.00000 0.01582 0.01583 -1.02454 D41 -2.98242 0.00002 0.00000 0.01513 0.01514 -2.96729 D42 1.19187 0.00002 0.00000 0.01586 0.01586 1.20773 D43 0.60110 -0.00001 0.00000 -0.00248 -0.00248 0.59862 D44 -2.70969 -0.00001 0.00000 -0.00198 -0.00199 -2.71169 D45 -2.94864 -0.00001 0.00000 0.00155 0.00156 -2.94707 D46 0.02375 -0.00001 0.00000 0.00205 0.00205 0.02581 D47 -1.19724 0.00001 0.00000 -0.00041 -0.00038 -1.19763 D48 1.77515 0.00001 0.00000 0.00009 0.00010 1.77525 D49 -1.07511 0.00001 0.00000 0.01545 0.01545 -1.05966 D50 0.86834 -0.00001 0.00000 0.01206 0.01207 0.88041 D51 2.97669 -0.00001 0.00000 0.01386 0.01386 2.99055 D52 -3.13472 0.00001 0.00000 0.01686 0.01686 -3.11786 D53 -1.19127 -0.00001 0.00000 0.01347 0.01348 -1.17779 D54 0.91708 -0.00001 0.00000 0.01527 0.01527 0.93234 D55 1.03207 0.00000 0.00000 0.01567 0.01565 1.04772 D56 2.97552 -0.00002 0.00000 0.01228 0.01227 2.98780 D57 -1.19932 -0.00002 0.00000 0.01407 0.01406 -1.18525 D58 0.00222 -0.00002 0.00000 -0.00319 -0.00319 -0.00097 D59 2.97502 -0.00001 0.00000 -0.00112 -0.00113 2.97390 D60 -2.97088 -0.00002 0.00000 -0.00354 -0.00353 -2.97440 D61 0.00193 -0.00001 0.00000 -0.00146 -0.00146 0.00046 D62 0.00498 -0.00001 0.00000 -0.01833 -0.01833 -0.01335 D63 -1.84926 -0.00001 0.00000 -0.01016 -0.01017 -1.85943 D64 1.79751 -0.00002 0.00000 -0.01509 -0.01511 1.78240 D65 1.85549 0.00001 0.00000 -0.01416 -0.01415 1.84134 D66 0.00124 0.00001 0.00000 -0.00599 -0.00599 -0.00474 D67 -2.63517 0.00000 0.00000 -0.01092 -0.01092 -2.64609 D68 -1.78776 0.00000 0.00000 -0.01646 -0.01645 -1.80421 D69 2.64118 0.00000 0.00000 -0.00830 -0.00829 2.63289 D70 0.00477 -0.00001 0.00000 -0.01322 -0.01322 -0.00846 D71 1.93536 0.00000 0.00000 0.00757 0.00753 1.94289 D72 -1.20994 0.00001 0.00000 0.00563 0.00559 -1.20435 D73 -0.01209 0.00000 0.00000 0.00415 0.00416 -0.00793 D74 3.12580 0.00001 0.00000 0.00220 0.00222 3.12802 D75 -2.68564 0.00000 0.00000 0.00590 0.00590 -2.67974 D76 0.45225 0.00002 0.00000 0.00396 0.00396 0.45621 D77 -1.94043 -0.00001 0.00000 0.01081 0.01085 -1.92957 D78 1.20545 -0.00003 0.00000 0.01361 0.01365 1.21910 D79 0.00998 -0.00002 0.00000 0.00597 0.00597 0.01595 D80 -3.12733 -0.00004 0.00000 0.00878 0.00876 -3.11857 D81 2.68016 0.00000 0.00000 0.01025 0.01026 2.69043 D82 -0.45715 -0.00001 0.00000 0.01306 0.01306 -0.44409 D83 -0.01755 0.00002 0.00000 -0.00336 -0.00334 -0.02090 D84 3.12066 0.00003 0.00000 -0.00557 -0.00555 3.11511 D85 0.01833 -0.00001 0.00000 -0.00039 -0.00040 0.01793 D86 -3.12034 -0.00002 0.00000 0.00115 0.00112 -3.11922 Item Value Threshold Converged? Maximum Force 0.000514 0.000450 NO RMS Force 0.000058 0.000300 YES Maximum Displacement 0.055365 0.001800 NO RMS Displacement 0.012864 0.001200 NO Predicted change in Energy=-3.194749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078573 -0.444063 -0.447830 2 1 0 -0.229158 -0.654971 -1.543788 3 6 0 0.803164 0.786941 -0.294466 4 1 0 1.088811 1.165147 -1.316043 5 6 0 -1.427972 -0.287659 0.162638 6 1 0 -2.027210 -1.209069 0.244512 7 6 0 0.137809 1.910011 0.423639 8 1 0 0.791814 2.748763 0.713011 9 6 0 -1.237744 2.094858 0.292816 10 6 0 -2.044755 0.962434 0.158925 11 6 0 -0.872588 -0.128768 2.254394 12 6 0 -0.070027 1.021640 2.394015 13 1 0 -1.689356 3.084535 0.452313 14 1 0 -3.139646 1.048866 0.211169 15 6 0 1.329349 0.553706 2.594827 16 6 0 0.034186 -1.305978 2.362615 17 8 0 1.354484 -0.854481 2.552829 18 8 0 2.402170 1.103488 2.784573 19 8 0 -0.118087 -2.516112 2.328150 20 1 0 1.763964 0.511453 0.219632 21 1 0 0.439340 -1.345458 -0.020736 22 1 0 -1.925993 -0.215079 2.530712 23 1 0 -0.394203 1.986360 2.790906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126180 0.000000 3 C 1.521957 2.169240 0.000000 4 H 2.169363 2.258703 1.126168 0.000000 5 C 1.489298 2.117536 2.518268 3.260573 0.000000 6 H 2.204939 2.595772 3.505077 4.216850 1.102173 7 C 2.519513 3.253393 1.489852 2.117952 2.711005 8 H 3.507031 4.209623 2.205421 2.590966 3.801344 9 C 2.887621 3.457154 2.494163 2.977524 2.393642 10 C 2.492439 2.968437 2.889117 3.469273 1.393975 11 C 2.834058 3.888069 3.184863 4.274263 2.170056 12 C 3.197569 4.282831 2.836455 3.889477 2.921870 13 H 3.981945 4.483358 3.471206 3.811738 3.394691 14 H 3.468903 3.801825 3.983720 4.497305 2.172207 15 C 3.497936 4.584537 2.946062 3.965681 3.771772 16 C 2.941805 3.969023 3.468676 4.555350 2.831039 17 O 3.350530 4.396589 3.332463 4.372373 3.711652 18 O 4.358605 5.361975 3.483892 4.306247 4.845599 19 O 3.464247 4.297451 4.317056 5.318684 3.372127 20 H 2.180243 2.905638 1.123979 1.800401 3.290940 21 H 1.123903 1.800930 2.180464 2.898753 2.153931 22 H 3.512422 4.435573 4.053884 5.078543 2.420965 23 H 4.061526 5.078724 3.520201 4.443057 3.625967 6 7 8 9 10 6 H 0.000000 7 C 3.801060 0.000000 8 H 4.881682 1.102253 0.000000 9 C 3.397282 1.394069 2.173306 0.000000 10 C 2.173260 2.394068 3.397661 1.396989 0.000000 11 C 2.557309 2.920477 3.664188 2.987581 2.637364 12 C 3.664286 2.171355 2.559589 2.632565 2.983066 13 H 4.311886 2.172294 2.517322 1.099479 2.171566 14 H 2.517320 3.395354 4.312525 2.172095 1.099540 15 C 4.460700 2.823719 2.940824 3.776820 4.181537 16 C 2.957213 3.756721 4.442535 4.179421 3.784698 17 O 4.109734 3.695425 4.084714 4.530552 4.537266 18 O 5.605287 3.369247 3.097022 4.521133 5.166146 19 O 3.113625 4.825268 5.581710 5.163067 4.529665 20 H 4.163390 2.154522 2.488786 3.394522 3.835806 21 H 2.484518 3.299466 4.174358 3.840144 3.395493 22 H 2.494990 3.635250 4.413034 3.289024 2.650664 23 H 4.400182 2.427513 2.511084 2.638899 3.271096 11 12 13 14 15 11 C 0.000000 12 C 1.409623 0.000000 13 H 3.773582 3.263123 0.000000 14 H 3.271260 3.766712 2.511063 0.000000 15 C 2.330277 1.489141 4.484199 5.089099 0.000000 16 C 1.489890 2.330161 5.088856 4.499691 2.278112 17 O 2.361265 2.360992 5.403052 5.413253 1.409037 18 O 3.538868 2.504195 5.109264 6.110411 1.220332 19 O 2.504820 3.538691 6.111865 5.130351 3.404404 20 H 3.391393 2.889941 4.312808 4.932979 2.415001 21 H 2.894427 3.419596 4.937607 4.312275 3.352628 22 H 1.092458 2.234451 3.906814 2.907025 3.345503 23 H 2.233934 1.092381 2.890057 3.882189 2.249795 16 17 18 19 20 16 C 0.000000 17 O 1.408268 0.000000 18 O 3.404545 2.232710 0.000000 19 O 1.220164 2.231583 4.434131 0.000000 20 H 3.299631 2.734457 2.708641 4.141752 0.000000 21 H 2.417866 2.775209 4.209489 2.682987 2.293583 22 H 2.249581 3.342282 4.531673 2.933310 4.414151 23 H 3.347602 3.344393 2.932441 4.534604 3.666673 21 22 23 21 H 0.000000 22 H 3.658203 0.000000 23 H 4.438597 2.694515 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978484 -0.777293 1.429173 2 1 0 1.717100 -1.143070 2.196594 3 6 0 0.953823 0.744350 1.447823 4 1 0 1.671994 1.114902 2.232154 5 6 0 1.385363 -1.348464 0.115315 6 1 0 1.234837 -2.433853 -0.003254 7 6 0 1.354786 1.362110 0.152733 8 1 0 1.181293 2.447061 0.064742 9 6 0 2.298624 0.726550 -0.652663 10 6 0 2.314074 -0.670213 -0.672490 11 6 0 -0.287374 -0.699422 -1.105275 12 6 0 -0.295905 0.710158 -1.098250 13 1 0 2.901827 1.300159 -1.370975 14 1 0 2.929686 -1.210505 -1.406039 15 6 0 -1.432866 1.133719 -0.234852 16 6 0 -1.415840 -1.144323 -0.240173 17 8 0 -2.073452 -0.011833 0.277736 18 8 0 -1.906249 2.207500 0.099979 19 8 0 -1.870377 -2.226481 0.093189 20 1 0 -0.063884 1.109791 1.754506 21 1 0 -0.023518 -1.183363 1.736184 22 1 0 0.070784 -1.336046 -1.917614 23 1 0 0.061494 1.358406 -1.901579 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2207622 0.8808308 0.6757241 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 470.6059255557 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.005471 0.000009 -0.005127 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504034884155E-01 A.U. after 14 cycles NFock= 13 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 0.000339795 -0.000023210 -0.000020623 2 1 -0.000019491 -0.000136304 -0.000011437 3 6 0.000126950 0.000129062 -0.000037080 4 1 0.000059864 0.000050142 -0.000001676 5 6 -0.000049516 -0.000296169 -0.000117805 6 1 -0.000213174 0.000077735 -0.000085260 7 6 0.000109252 -0.000121112 -0.000065586 8 1 -0.000152984 0.000102922 -0.000042663 9 6 -0.000109173 0.000176400 -0.000096377 10 6 -0.000305088 0.000147899 0.000001056 11 6 0.000746421 -0.000886330 0.000091715 12 6 0.000820382 -0.000528415 0.000152976 13 1 -0.000081895 -0.000020827 0.000027844 14 1 0.000062692 0.000138024 0.000125454 15 6 -0.000697018 0.000702175 0.000152881 16 6 -0.001374300 0.000893021 0.000093253 17 8 0.000691798 0.000097697 0.000122259 18 8 0.000335344 0.000413070 -0.000139687 19 8 -0.000460429 -0.000945405 -0.000169779 20 1 -0.000007316 -0.000046753 0.000017390 21 1 0.000110831 0.000010697 -0.000012174 22 1 -0.000029416 -0.000004177 -0.000008032 23 1 0.000096472 0.000069856 0.000023350 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374300 RMS 0.000353331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085277 RMS 0.000199768 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 13 14 15 16 18 19 28 32 33 35 36 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.08175 0.00170 0.00341 0.00963 0.01160 Eigenvalues --- 0.01374 0.01562 0.01665 0.02104 0.02611 Eigenvalues --- 0.02797 0.03161 0.03383 0.03563 0.03798 Eigenvalues --- 0.03818 0.04057 0.04242 0.04345 0.04552 Eigenvalues --- 0.04890 0.05513 0.05833 0.06267 0.06928 Eigenvalues --- 0.07142 0.07974 0.08769 0.09185 0.09881 Eigenvalues --- 0.10656 0.10879 0.11481 0.12536 0.13621 Eigenvalues --- 0.14052 0.14701 0.17634 0.18728 0.27944 Eigenvalues --- 0.32826 0.34099 0.37465 0.38373 0.38937 Eigenvalues --- 0.39618 0.40207 0.40393 0.40606 0.42368 Eigenvalues --- 0.42476 0.43072 0.44753 0.46209 0.47582 Eigenvalues --- 0.51054 0.57885 0.78961 0.94164 0.96448 Eigenvalues --- 0.97279 1.40694 1.44915 Eigenvectors required to have negative eigenvalues: R10 R13 R12 R14 D69 1 0.55134 0.54971 -0.16331 0.15149 0.14439 D76 D29 D67 D28 D75 1 -0.13831 0.13535 -0.13490 0.12951 -0.12767 RFO step: Lambda0=5.035036428D-07 Lambda=-2.94645816D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00946925 RMS(Int)= 0.00003229 Iteration 2 RMS(Cart)= 0.00004344 RMS(Int)= 0.00000917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12817 0.00004 0.00000 -0.00004 -0.00004 2.12813 R2 2.87608 0.00019 0.00000 0.00017 0.00017 2.87625 R3 2.81437 0.00047 0.00000 0.00095 0.00095 2.81532 R4 2.12387 0.00004 0.00000 0.00015 0.00015 2.12402 R5 2.12815 0.00003 0.00000 0.00003 0.00003 2.12817 R6 2.81541 0.00009 0.00000 -0.00017 -0.00018 2.81524 R7 2.12401 0.00001 0.00000 -0.00002 -0.00002 2.12399 R8 2.08281 0.00004 0.00000 0.00011 0.00011 2.08292 R9 2.63423 0.00033 0.00000 0.00080 0.00080 2.63503 R10 4.10081 0.00020 0.00000 0.00151 0.00151 4.10232 R11 2.08296 -0.00002 0.00000 -0.00002 -0.00002 2.08293 R12 2.63441 0.00017 0.00000 0.00067 0.00068 2.63508 R13 4.10327 0.00016 0.00000 -0.00317 -0.00318 4.10009 R14 2.63993 -0.00008 0.00000 -0.00035 -0.00035 2.63958 R15 2.07771 0.00002 0.00000 -0.00005 -0.00005 2.07766 R16 2.07783 -0.00005 0.00000 -0.00018 -0.00018 2.07765 R17 2.66380 0.00036 0.00000 0.00043 0.00043 2.66423 R18 2.81548 -0.00101 0.00000 -0.00209 -0.00209 2.81339 R19 2.06445 0.00003 0.00000 0.00012 0.00012 2.06457 R20 2.81407 -0.00074 0.00000 -0.00070 -0.00070 2.81336 R21 2.06430 0.00004 0.00000 0.00040 0.00040 2.06470 R22 2.66269 0.00053 0.00000 0.00106 0.00106 2.66375 R23 2.30609 0.00046 0.00000 0.00036 0.00036 2.30645 R24 2.66124 0.00109 0.00000 0.00284 0.00285 2.66409 R25 2.30577 0.00100 0.00000 0.00076 0.00076 2.30653 A1 1.90393 0.00004 0.00000 0.00090 0.00091 1.90484 A2 1.87278 -0.00001 0.00000 0.00010 0.00011 1.87289 A3 1.85587 -0.00005 0.00000 -0.00068 -0.00068 1.85519 A4 1.98087 -0.00008 0.00000 0.00023 0.00020 1.98107 A5 1.92137 0.00000 0.00000 -0.00085 -0.00085 1.92052 A6 1.92409 0.00010 0.00000 0.00028 0.00029 1.92438 A7 1.90411 0.00002 0.00000 0.00062 0.00063 1.90474 A8 1.98182 0.00000 0.00000 -0.00068 -0.00070 1.98112 A9 1.92099 -0.00001 0.00000 -0.00037 -0.00037 1.92062 A10 1.87272 -0.00003 0.00000 0.00014 0.00014 1.87286 A11 1.85501 0.00000 0.00000 0.00011 0.00011 1.85512 A12 1.92416 0.00002 0.00000 0.00026 0.00027 1.92443 A13 2.02113 0.00014 0.00000 0.00151 0.00151 2.02264 A14 2.08747 0.00000 0.00000 0.00152 0.00151 2.08898 A15 1.74255 -0.00007 0.00000 -0.00025 -0.00026 1.74229 A16 2.10522 -0.00013 0.00000 -0.00241 -0.00240 2.10281 A17 1.69991 -0.00001 0.00000 0.00104 0.00105 1.70096 A18 1.62096 0.00005 0.00000 -0.00242 -0.00243 1.61853 A19 2.02102 0.00003 0.00000 0.00111 0.00111 2.02213 A20 2.08907 0.00009 0.00000 -0.00022 -0.00022 2.08885 A21 1.74337 -0.00004 0.00000 -0.00036 -0.00037 1.74301 A22 2.10504 -0.00014 0.00000 -0.00212 -0.00212 2.10292 A23 1.70105 -0.00002 0.00000 0.00029 0.00031 1.70136 A24 1.61577 0.00007 0.00000 0.00304 0.00303 1.61880 A25 2.06181 0.00003 0.00000 -0.00057 -0.00057 2.06123 A26 2.10719 0.00007 0.00000 0.00121 0.00121 2.10840 A27 2.10167 -0.00010 0.00000 -0.00082 -0.00082 2.10085 A28 2.06132 0.00000 0.00000 0.00005 0.00005 2.06137 A29 2.10710 0.00015 0.00000 0.00070 0.00071 2.10780 A30 2.10245 -0.00015 0.00000 -0.00114 -0.00114 2.10132 A31 1.87648 -0.00006 0.00000 -0.00147 -0.00150 1.87497 A32 1.73952 -0.00005 0.00000 -0.00304 -0.00302 1.73650 A33 1.56204 0.00004 0.00000 0.00247 0.00248 1.56452 A34 1.86620 0.00027 0.00000 0.00119 0.00119 1.86739 A35 2.19990 -0.00008 0.00000 -0.00080 -0.00079 2.19910 A36 2.10141 -0.00017 0.00000 0.00040 0.00040 2.10181 A37 1.87393 -0.00001 0.00000 0.00141 0.00137 1.87530 A38 1.73248 -0.00008 0.00000 0.00516 0.00517 1.73766 A39 1.56758 -0.00002 0.00000 -0.00240 -0.00238 1.56520 A40 1.86705 0.00027 0.00000 0.00029 0.00029 1.86733 A41 2.19909 -0.00006 0.00000 -0.00069 -0.00069 2.19840 A42 2.10294 -0.00018 0.00000 -0.00145 -0.00145 2.10149 A43 1.90370 -0.00025 0.00000 -0.00062 -0.00062 1.90307 A44 2.35397 -0.00013 0.00000 -0.00047 -0.00047 2.35350 A45 2.02550 0.00038 0.00000 0.00110 0.00110 2.02660 A46 1.90402 -0.00028 0.00000 -0.00108 -0.00108 1.90294 A47 2.35411 -0.00027 0.00000 -0.00059 -0.00059 2.35352 A48 2.02504 0.00055 0.00000 0.00168 0.00168 2.02672 A49 1.88358 -0.00001 0.00000 0.00026 0.00026 1.88385 D1 -0.01090 0.00000 0.00000 0.01269 0.01269 0.00179 D2 2.07677 -0.00002 0.00000 0.01285 0.01285 2.08962 D3 -2.03993 0.00000 0.00000 0.01240 0.01240 -2.02753 D4 -2.09792 0.00004 0.00000 0.01179 0.01179 -2.08613 D5 -0.01025 0.00002 0.00000 0.01195 0.01195 0.00170 D6 2.15624 0.00004 0.00000 0.01150 0.01150 2.16774 D7 2.01928 -0.00003 0.00000 0.01191 0.01191 2.03120 D8 -2.17624 -0.00005 0.00000 0.01207 0.01208 -2.16416 D9 -0.00975 -0.00003 0.00000 0.01163 0.01163 0.00188 D10 1.23107 -0.00007 0.00000 -0.00949 -0.00948 1.22159 D11 -1.52171 -0.00006 0.00000 -0.01059 -0.01059 -1.53231 D12 3.03293 -0.00008 0.00000 -0.00798 -0.00797 3.02496 D13 -2.94742 -0.00008 0.00000 -0.00815 -0.00814 -2.95557 D14 0.58298 -0.00007 0.00000 -0.00925 -0.00925 0.57372 D15 -1.14556 -0.00009 0.00000 -0.00665 -0.00663 -1.15219 D16 -0.78291 -0.00006 0.00000 -0.00889 -0.00889 -0.79180 D17 2.74749 -0.00005 0.00000 -0.00999 -0.01000 2.73749 D18 1.01895 -0.00007 0.00000 -0.00738 -0.00737 1.01157 D19 2.96008 0.00004 0.00000 -0.00531 -0.00532 2.95476 D20 -0.56683 -0.00001 0.00000 -0.00910 -0.00910 -0.57594 D21 1.15650 0.00008 0.00000 -0.00578 -0.00580 1.15069 D22 -1.21765 0.00005 0.00000 -0.00487 -0.00487 -1.22252 D23 1.53862 0.00000 0.00000 -0.00865 -0.00865 1.52997 D24 -3.02124 0.00008 0.00000 -0.00533 -0.00535 -3.02659 D25 0.79531 0.00004 0.00000 -0.00452 -0.00452 0.79079 D26 -2.73160 -0.00002 0.00000 -0.00830 -0.00830 -2.73990 D27 -1.00827 0.00007 0.00000 -0.00499 -0.00500 -1.01327 D28 -0.60294 0.00006 0.00000 0.00184 0.00184 -0.60110 D29 2.70584 0.00010 0.00000 0.00453 0.00453 2.71037 D30 2.94645 0.00001 0.00000 -0.00025 -0.00026 2.94619 D31 -0.02796 0.00005 0.00000 0.00243 0.00244 -0.02552 D32 1.19515 0.00001 0.00000 0.00039 0.00037 1.19552 D33 -1.77925 0.00005 0.00000 0.00307 0.00306 -1.77619 D34 1.08226 0.00002 0.00000 -0.01154 -0.01153 1.07073 D35 -0.86049 -0.00023 0.00000 -0.01115 -0.01116 -0.87164 D36 -2.96865 -0.00006 0.00000 -0.01176 -0.01176 -2.98042 D37 3.14008 0.00015 0.00000 -0.00975 -0.00974 3.13034 D38 1.19734 -0.00010 0.00000 -0.00936 -0.00936 1.18797 D39 -0.91083 0.00006 0.00000 -0.00997 -0.00997 -0.92081 D40 -1.02454 0.00002 0.00000 -0.01249 -0.01249 -1.03703 D41 -2.96729 -0.00023 0.00000 -0.01211 -0.01211 -2.97940 D42 1.20773 -0.00006 0.00000 -0.01272 -0.01272 1.19501 D43 0.59862 0.00002 0.00000 0.00164 0.00164 0.60026 D44 -2.71169 -0.00001 0.00000 0.00037 0.00036 -2.71132 D45 -2.94707 0.00001 0.00000 -0.00158 -0.00157 -2.94864 D46 0.02581 -0.00002 0.00000 -0.00285 -0.00285 0.02296 D47 -1.19763 0.00001 0.00000 0.00029 0.00030 -1.19732 D48 1.77525 -0.00002 0.00000 -0.00099 -0.00098 1.77428 D49 -1.05966 -0.00014 0.00000 -0.01249 -0.01249 -1.07215 D50 0.88041 0.00012 0.00000 -0.00970 -0.00969 0.87072 D51 2.99055 -0.00007 0.00000 -0.01114 -0.01114 2.97941 D52 -3.11786 -0.00016 0.00000 -0.01364 -0.01364 -3.13151 D53 -1.17779 0.00010 0.00000 -0.01085 -0.01085 -1.18864 D54 0.93234 -0.00009 0.00000 -0.01229 -0.01229 0.92005 D55 1.04772 -0.00004 0.00000 -0.01207 -0.01208 1.03565 D56 2.98780 0.00022 0.00000 -0.00928 -0.00928 2.97851 D57 -1.18525 0.00003 0.00000 -0.01072 -0.01073 -1.19598 D58 -0.00097 0.00000 0.00000 0.00212 0.00212 0.00115 D59 2.97390 -0.00002 0.00000 -0.00038 -0.00038 2.97351 D60 -2.97440 0.00001 0.00000 0.00318 0.00319 -2.97122 D61 0.00046 0.00000 0.00000 0.00069 0.00069 0.00115 D62 -0.01335 0.00003 0.00000 0.01428 0.01428 0.00093 D63 -1.85943 0.00001 0.00000 0.00779 0.00779 -1.85165 D64 1.78240 -0.00003 0.00000 0.01191 0.01190 1.79430 D65 1.84134 0.00005 0.00000 0.01075 0.01076 1.85210 D66 -0.00474 0.00004 0.00000 0.00426 0.00427 -0.00048 D67 -2.64609 -0.00001 0.00000 0.00838 0.00837 -2.63772 D68 -1.80421 0.00006 0.00000 0.01258 0.01259 -1.79162 D69 2.63289 0.00004 0.00000 0.00609 0.00610 2.63899 D70 -0.00846 -0.00001 0.00000 0.01021 0.01021 0.00175 D71 1.94289 -0.00003 0.00000 -0.00541 -0.00544 1.93745 D72 -1.20435 0.00004 0.00000 -0.00340 -0.00342 -1.20777 D73 -0.00793 -0.00003 0.00000 -0.00298 -0.00297 -0.01090 D74 3.12802 0.00005 0.00000 -0.00096 -0.00095 3.12707 D75 -2.67974 -0.00005 0.00000 -0.00425 -0.00425 -2.68398 D76 0.45621 0.00002 0.00000 -0.00223 -0.00223 0.45399 D77 -1.92957 -0.00008 0.00000 -0.00788 -0.00785 -1.93743 D78 1.21910 -0.00014 0.00000 -0.01025 -0.01023 1.20887 D79 0.01595 -0.00004 0.00000 -0.00424 -0.00424 0.01171 D80 -3.11857 -0.00010 0.00000 -0.00661 -0.00662 -3.12518 D81 2.69043 0.00004 0.00000 -0.00786 -0.00785 2.68257 D82 -0.44409 -0.00003 0.00000 -0.01023 -0.01023 -0.45432 D83 -0.02090 0.00002 0.00000 0.00236 0.00237 -0.01853 D84 3.11511 0.00007 0.00000 0.00422 0.00424 3.11935 D85 0.01793 0.00000 0.00000 0.00031 0.00030 0.01823 D86 -3.11922 -0.00005 0.00000 -0.00127 -0.00129 -3.12050 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.043908 0.001800 NO RMS Displacement 0.009470 0.001200 NO Predicted change in Energy=-1.457510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070106 -0.442057 -0.444033 2 1 0 -0.215999 -0.663553 -1.538514 3 6 0 0.803694 0.795533 -0.297502 4 1 0 1.080135 1.175500 -1.320971 5 6 0 -1.422733 -0.289535 0.161482 6 1 0 -2.020809 -1.211898 0.241907 7 6 0 0.134240 1.913585 0.424421 8 1 0 0.783529 2.755820 0.714242 9 6 0 -1.242284 2.093875 0.293641 10 6 0 -2.044508 0.958557 0.157422 11 6 0 -0.874814 -0.125494 2.255637 12 6 0 -0.064219 1.019992 2.391548 13 1 0 -1.698756 3.080842 0.455891 14 1 0 -3.139548 1.041573 0.210104 15 6 0 1.332437 0.543683 2.588811 16 6 0 0.021636 -1.308772 2.368342 17 8 0 1.346944 -0.865407 2.553937 18 8 0 2.410001 1.087768 2.769094 19 8 0 -0.141322 -2.518045 2.338696 20 1 0 1.769622 0.527132 0.210675 21 1 0 0.452785 -1.336485 -0.008232 22 1 0 -1.929420 -0.202176 2.530466 23 1 0 -0.380728 1.986129 2.791749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126160 0.000000 3 C 1.522047 2.169981 0.000000 4 H 2.169924 2.260399 1.126181 0.000000 5 C 1.489802 2.118038 2.518932 3.257045 0.000000 6 H 2.206447 2.593823 3.506930 4.214037 1.102232 7 C 2.518932 3.258438 1.489759 2.117990 2.710542 8 H 3.506667 4.214983 2.206073 2.593739 3.800964 9 C 2.889483 3.466044 2.494227 2.973889 2.393882 10 C 2.494339 2.975044 2.888908 3.463540 1.394400 11 C 2.834781 3.888333 3.191270 4.278615 2.170855 12 C 3.190320 4.278172 2.834545 3.887999 2.921235 13 H 3.984116 4.494075 3.471670 3.809173 3.394452 14 H 3.471387 3.809496 3.983386 4.490864 2.172940 15 C 3.483813 4.570546 2.945132 3.968532 3.765255 16 C 2.944327 3.966901 3.485174 4.571987 2.827592 17 O 3.342914 4.385395 3.344330 4.387642 3.704940 18 O 4.337681 5.340271 3.474137 4.301729 4.835954 19 O 3.472517 4.298544 4.338479 5.341105 3.368759 20 H 2.180038 2.901738 1.123966 1.800476 3.295526 21 H 1.123983 1.800520 2.179980 2.902916 2.154641 22 H 3.515997 4.439063 4.057430 5.078286 2.424139 23 H 4.057444 5.079284 3.516226 4.439111 3.630802 6 7 8 9 10 6 H 0.000000 7 C 3.800814 0.000000 8 H 4.881618 1.102240 0.000000 9 C 3.396603 1.394426 2.172325 0.000000 10 C 2.172227 2.393806 3.396763 1.396806 0.000000 11 C 2.559040 2.920511 3.664420 2.984973 2.635499 12 C 3.664769 2.169674 2.558346 2.634820 2.986073 13 H 4.310118 2.173327 2.516769 1.099452 2.170880 14 H 2.516092 3.394706 4.310839 2.171159 1.099446 15 C 4.453569 2.827878 2.951077 3.781546 4.181809 16 C 2.950032 3.764982 4.453924 4.180895 3.781255 17 O 4.099670 3.705170 4.100634 4.535459 4.535645 18 O 5.595285 3.370245 3.106481 4.525406 5.165285 19 O 3.104032 4.835259 5.595342 5.163737 4.524028 20 H 4.170439 2.154626 2.488576 3.396048 3.838821 21 H 2.489329 3.294179 4.168731 3.838197 3.395752 22 H 2.503076 3.629127 4.405509 3.278322 2.644217 23 H 4.406692 2.423777 2.502789 2.644698 3.280814 11 12 13 14 15 11 C 0.000000 12 C 1.409848 0.000000 13 H 3.768097 3.265821 0.000000 14 H 3.267303 3.770519 2.508966 0.000000 15 C 2.330399 1.488768 4.491620 5.089675 0.000000 16 C 1.488782 2.330461 5.087821 4.491681 2.280000 17 O 2.360649 2.360610 5.408416 5.409135 1.409597 18 O 3.539160 2.503777 5.119095 6.111306 1.220522 19 O 2.503840 3.539272 6.108854 5.117729 3.407155 20 H 3.406000 2.891729 4.314071 4.936051 2.418044 21 H 2.890350 3.402826 4.935313 4.313663 3.324674 22 H 1.092522 2.234271 3.890408 2.897482 3.346554 23 H 2.233940 1.092593 2.896865 3.894633 2.248725 16 17 18 19 20 16 C 0.000000 17 O 1.409774 0.000000 18 O 3.407095 2.234116 0.000000 19 O 1.220564 2.234385 4.438061 0.000000 20 H 3.328893 2.758387 2.696276 4.177713 0.000000 21 H 2.415525 2.754296 4.173875 2.693904 2.292388 22 H 2.248879 3.342902 4.533374 2.932119 4.426763 23 H 3.346273 3.342554 2.931848 4.533228 3.662598 21 22 23 21 H 0.000000 22 H 3.661495 0.000000 23 H 4.424296 2.693584 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965404 -0.760316 1.439224 2 1 0 1.692284 -1.129866 2.215957 3 6 0 0.966323 0.761731 1.439000 4 1 0 1.695076 1.130532 2.214364 5 6 0 1.370381 -1.354979 0.134663 6 1 0 1.210195 -2.440489 0.030145 7 6 0 1.369776 1.355563 0.133638 8 1 0 1.209766 2.441129 0.029350 9 6 0 2.306211 0.698629 -0.663828 10 6 0 2.306951 -0.698176 -0.662708 11 6 0 -0.291859 -0.704607 -1.100888 12 6 0 -0.292213 0.705241 -1.100201 13 1 0 2.913841 1.254228 -1.392451 14 1 0 2.915837 -1.254736 -1.389537 15 6 0 -1.425284 1.139567 -0.237680 16 6 0 -1.424288 -1.140433 -0.238257 17 8 0 -2.075276 -0.000738 0.276304 18 8 0 -1.887973 2.218277 0.096951 19 8 0 -1.885263 -2.219783 0.096826 20 1 0 -0.043505 1.147604 1.746649 21 1 0 -0.045516 -1.144783 1.745107 22 1 0 0.066792 -1.346281 -1.909115 23 1 0 0.064903 1.347303 -1.908893 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198421 0.8809415 0.6755032 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 470.5593678886 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004141 -0.000002 0.003583 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504180395620E-01 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084634 -0.000008371 0.000025705 2 1 -0.000005578 -0.000033082 -0.000003629 3 6 -0.000012280 0.000029893 -0.000020720 4 1 0.000029778 0.000019131 0.000006727 5 6 -0.000022952 0.000010440 0.000027559 6 1 0.000005403 -0.000014863 -0.000095761 7 6 0.000001564 0.000114589 0.000040993 8 1 0.000000582 0.000028962 -0.000040752 9 6 -0.000027804 -0.000092378 -0.000013545 10 6 0.000050909 -0.000023689 0.000072740 11 6 0.000268261 -0.000529806 -0.000085201 12 6 0.000437016 -0.000041838 0.000090012 13 1 0.000046578 0.000041049 -0.000030794 14 1 -0.000024050 0.000002730 0.000006942 15 6 -0.000441196 0.000037273 0.000018911 16 6 -0.000172808 0.000403748 0.000041540 17 8 -0.000100804 -0.000075931 0.000044065 18 8 -0.000048453 -0.000035655 -0.000095373 19 8 0.000068739 0.000186379 -0.000029327 20 1 -0.000010885 -0.000013639 0.000042938 21 1 0.000002375 -0.000002436 0.000004014 22 1 0.000002367 -0.000019000 0.000014554 23 1 0.000037870 0.000016492 -0.000021596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529806 RMS 0.000125738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500288 RMS 0.000062669 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 13 14 15 16 18 19 28 32 33 35 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08065 0.00128 0.00425 0.00984 0.01300 Eigenvalues --- 0.01403 0.01597 0.01699 0.02591 0.02735 Eigenvalues --- 0.02836 0.03180 0.03543 0.03604 0.03808 Eigenvalues --- 0.03819 0.04045 0.04242 0.04354 0.04538 Eigenvalues --- 0.04883 0.05516 0.05813 0.06255 0.06972 Eigenvalues --- 0.07144 0.07968 0.08738 0.09197 0.09916 Eigenvalues --- 0.10651 0.10860 0.11567 0.12533 0.13633 Eigenvalues --- 0.14057 0.14696 0.17636 0.18669 0.28157 Eigenvalues --- 0.32851 0.34161 0.37481 0.38414 0.38944 Eigenvalues --- 0.39623 0.40207 0.40393 0.40606 0.42367 Eigenvalues --- 0.42470 0.43106 0.44762 0.46217 0.47604 Eigenvalues --- 0.50767 0.57944 0.78888 0.93893 0.95690 Eigenvalues --- 0.97308 1.35328 1.44869 Eigenvectors required to have negative eigenvalues: R10 R13 R12 R14 D69 1 0.55095 0.54967 -0.16441 0.15158 0.14205 D76 D29 D28 D67 D75 1 -0.13709 0.13509 0.13500 -0.13140 -0.12340 RFO step: Lambda0=1.298600053D-08 Lambda=-1.70233956D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00218787 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12813 0.00001 0.00000 0.00001 0.00001 2.12814 R2 2.87625 0.00005 0.00000 -0.00008 -0.00008 2.87617 R3 2.81532 -0.00006 0.00000 -0.00024 -0.00024 2.81508 R4 2.12402 0.00000 0.00000 0.00007 0.00007 2.12409 R5 2.12817 0.00001 0.00000 -0.00001 -0.00001 2.12817 R6 2.81524 -0.00002 0.00000 0.00007 0.00007 2.81531 R7 2.12399 0.00001 0.00000 0.00001 0.00001 2.12400 R8 2.08292 0.00000 0.00000 0.00003 0.00003 2.08294 R9 2.63503 0.00000 0.00000 -0.00010 -0.00010 2.63493 R10 4.10232 0.00000 0.00000 -0.00003 -0.00003 4.10229 R11 2.08293 0.00001 0.00000 0.00003 0.00003 2.08296 R12 2.63508 -0.00002 0.00000 -0.00005 -0.00005 2.63504 R13 4.10009 0.00000 0.00000 -0.00034 -0.00034 4.09975 R14 2.63958 0.00004 0.00000 0.00009 0.00009 2.63967 R15 2.07766 0.00001 0.00000 0.00007 0.00007 2.07773 R16 2.07765 0.00002 0.00000 0.00010 0.00010 2.07775 R17 2.66423 0.00009 0.00000 0.00028 0.00028 2.66451 R18 2.81339 -0.00050 0.00000 -0.00079 -0.00079 2.81260 R19 2.06457 0.00000 0.00000 0.00000 0.00000 2.06457 R20 2.81336 -0.00044 0.00000 -0.00035 -0.00035 2.81302 R21 2.06470 0.00000 0.00000 -0.00001 -0.00001 2.06469 R22 2.66375 -0.00008 0.00000 -0.00029 -0.00029 2.66346 R23 2.30645 -0.00007 0.00000 -0.00006 -0.00006 2.30640 R24 2.66409 -0.00019 0.00000 -0.00051 -0.00051 2.66358 R25 2.30653 -0.00019 0.00000 -0.00016 -0.00016 2.30637 A1 1.90484 0.00000 0.00000 0.00002 0.00002 1.90486 A2 1.87289 0.00000 0.00000 0.00021 0.00021 1.87310 A3 1.85519 -0.00001 0.00000 -0.00008 -0.00008 1.85511 A4 1.98107 0.00001 0.00000 0.00037 0.00037 1.98144 A5 1.92052 0.00001 0.00000 -0.00007 -0.00007 1.92046 A6 1.92438 -0.00001 0.00000 -0.00047 -0.00047 1.92391 A7 1.90474 0.00000 0.00000 0.00026 0.00026 1.90500 A8 1.98112 0.00002 0.00000 -0.00010 -0.00010 1.98101 A9 1.92062 0.00000 0.00000 -0.00011 -0.00011 1.92051 A10 1.87286 -0.00001 0.00000 -0.00005 -0.00005 1.87281 A11 1.85512 0.00001 0.00000 -0.00008 -0.00008 1.85504 A12 1.92443 -0.00001 0.00000 0.00009 0.00009 1.92451 A13 2.02264 -0.00003 0.00000 -0.00112 -0.00112 2.02152 A14 2.08898 0.00000 0.00000 0.00009 0.00009 2.08907 A15 1.74229 -0.00002 0.00000 0.00016 0.00016 1.74246 A16 2.10281 0.00003 0.00000 0.00095 0.00095 2.10376 A17 1.70096 0.00003 0.00000 0.00098 0.00098 1.70194 A18 1.61853 0.00000 0.00000 -0.00084 -0.00084 1.61769 A19 2.02213 0.00000 0.00000 -0.00001 -0.00001 2.02212 A20 2.08885 -0.00002 0.00000 -0.00028 -0.00027 2.08857 A21 1.74301 -0.00003 0.00000 -0.00092 -0.00092 1.74208 A22 2.10292 0.00002 0.00000 -0.00004 -0.00004 2.10288 A23 1.70136 0.00002 0.00000 0.00079 0.00079 1.70215 A24 1.61880 0.00001 0.00000 0.00095 0.00095 1.61975 A25 2.06123 0.00001 0.00000 0.00027 0.00027 2.06150 A26 2.10840 -0.00006 0.00000 -0.00060 -0.00060 2.10779 A27 2.10085 0.00005 0.00000 0.00039 0.00039 2.10124 A28 2.06137 0.00001 0.00000 -0.00005 -0.00005 2.06132 A29 2.10780 0.00000 0.00000 -0.00016 -0.00016 2.10765 A30 2.10132 0.00000 0.00000 0.00022 0.00022 2.10153 A31 1.87497 0.00000 0.00000 0.00009 0.00009 1.87506 A32 1.73650 0.00004 0.00000 -0.00051 -0.00051 1.73599 A33 1.56452 -0.00001 0.00000 -0.00037 -0.00036 1.56416 A34 1.86739 -0.00002 0.00000 -0.00009 -0.00009 1.86730 A35 2.19910 0.00001 0.00000 -0.00004 -0.00004 2.19907 A36 2.10181 0.00000 0.00000 0.00054 0.00054 2.10235 A37 1.87530 0.00000 0.00000 0.00000 0.00000 1.87529 A38 1.73766 0.00003 0.00000 0.00150 0.00150 1.73916 A39 1.56520 -0.00003 0.00000 -0.00101 -0.00101 1.56418 A40 1.86733 -0.00004 0.00000 -0.00032 -0.00032 1.86701 A41 2.19840 0.00004 0.00000 0.00036 0.00036 2.19876 A42 2.10149 0.00001 0.00000 -0.00018 -0.00018 2.10131 A43 1.90307 0.00005 0.00000 0.00031 0.00031 1.90339 A44 2.35350 -0.00002 0.00000 0.00009 0.00009 2.35359 A45 2.02660 -0.00003 0.00000 -0.00040 -0.00040 2.02621 A46 1.90294 0.00009 0.00000 0.00041 0.00041 1.90335 A47 2.35352 0.00000 0.00000 0.00019 0.00019 2.35371 A48 2.02672 -0.00009 0.00000 -0.00060 -0.00060 2.02612 A49 1.88385 -0.00008 0.00000 -0.00032 -0.00032 1.88352 D1 0.00179 0.00000 0.00000 0.00116 0.00116 0.00295 D2 2.08962 0.00000 0.00000 0.00121 0.00121 2.09083 D3 -2.02753 -0.00001 0.00000 0.00117 0.00117 -2.02636 D4 -2.08613 0.00000 0.00000 0.00064 0.00064 -2.08549 D5 0.00170 -0.00001 0.00000 0.00070 0.00070 0.00240 D6 2.16774 -0.00001 0.00000 0.00065 0.00065 2.16839 D7 2.03120 0.00000 0.00000 0.00104 0.00104 2.03224 D8 -2.16416 0.00000 0.00000 0.00110 0.00110 -2.16306 D9 0.00188 -0.00001 0.00000 0.00105 0.00105 0.00293 D10 1.22159 -0.00003 0.00000 -0.00135 -0.00135 1.22024 D11 -1.53231 -0.00002 0.00000 -0.00133 -0.00133 -1.53364 D12 3.02496 -0.00001 0.00000 -0.00046 -0.00046 3.02450 D13 -2.95557 -0.00002 0.00000 -0.00095 -0.00095 -2.95651 D14 0.57372 -0.00002 0.00000 -0.00093 -0.00093 0.57279 D15 -1.15219 -0.00001 0.00000 -0.00006 -0.00006 -1.15225 D16 -0.79180 -0.00002 0.00000 -0.00113 -0.00113 -0.79293 D17 2.73749 -0.00001 0.00000 -0.00111 -0.00111 2.73638 D18 1.01157 0.00000 0.00000 -0.00024 -0.00024 1.01133 D19 2.95476 0.00002 0.00000 0.00055 0.00055 2.95531 D20 -0.57594 0.00002 0.00000 -0.00034 -0.00034 -0.57627 D21 1.15069 0.00001 0.00000 0.00015 0.00015 1.15084 D22 -1.22252 0.00003 0.00000 0.00078 0.00078 -1.22174 D23 1.52997 0.00003 0.00000 -0.00011 -0.00011 1.52986 D24 -3.02659 0.00002 0.00000 0.00038 0.00038 -3.02621 D25 0.79079 0.00002 0.00000 0.00070 0.00070 0.79150 D26 -2.73990 0.00002 0.00000 -0.00019 -0.00019 -2.74009 D27 -1.01327 0.00001 0.00000 0.00030 0.00030 -1.01297 D28 -0.60110 0.00003 0.00000 0.00093 0.00093 -0.60017 D29 2.71037 0.00000 0.00000 0.00083 0.00083 2.71121 D30 2.94619 0.00005 0.00000 0.00142 0.00142 2.94761 D31 -0.02552 0.00002 0.00000 0.00132 0.00132 -0.02420 D32 1.19552 0.00001 0.00000 0.00064 0.00064 1.19615 D33 -1.77619 -0.00002 0.00000 0.00054 0.00054 -1.77565 D34 1.07073 0.00001 0.00000 -0.00321 -0.00321 1.06752 D35 -0.87164 0.00002 0.00000 -0.00294 -0.00294 -0.87458 D36 -2.98042 0.00002 0.00000 -0.00337 -0.00337 -2.98379 D37 3.13034 -0.00001 0.00000 -0.00408 -0.00408 3.12626 D38 1.18797 0.00000 0.00000 -0.00381 -0.00381 1.18417 D39 -0.92081 -0.00001 0.00000 -0.00424 -0.00424 -0.92505 D40 -1.03703 0.00002 0.00000 -0.00313 -0.00313 -1.04016 D41 -2.97940 0.00003 0.00000 -0.00286 -0.00286 -2.98226 D42 1.19501 0.00002 0.00000 -0.00330 -0.00330 1.19172 D43 0.60026 -0.00001 0.00000 0.00030 0.00030 0.60057 D44 -2.71132 0.00001 0.00000 0.00071 0.00071 -2.71061 D45 -2.94864 -0.00001 0.00000 -0.00062 -0.00062 -2.94927 D46 0.02296 0.00000 0.00000 -0.00021 -0.00021 0.02274 D47 -1.19732 0.00002 0.00000 0.00087 0.00087 -1.19646 D48 1.77428 0.00003 0.00000 0.00128 0.00128 1.77555 D49 -1.07215 0.00002 0.00000 -0.00323 -0.00323 -1.07537 D50 0.87072 -0.00001 0.00000 -0.00297 -0.00297 0.86775 D51 2.97941 -0.00001 0.00000 -0.00321 -0.00321 2.97620 D52 -3.13151 0.00002 0.00000 -0.00320 -0.00320 -3.13471 D53 -1.18864 -0.00002 0.00000 -0.00295 -0.00295 -1.19158 D54 0.92005 -0.00001 0.00000 -0.00318 -0.00318 0.91687 D55 1.03565 -0.00001 0.00000 -0.00344 -0.00344 1.03221 D56 2.97851 -0.00004 0.00000 -0.00318 -0.00318 2.97533 D57 -1.19598 -0.00004 0.00000 -0.00342 -0.00342 -1.19940 D58 0.00115 -0.00002 0.00000 -0.00057 -0.00057 0.00058 D59 2.97351 0.00000 0.00000 -0.00051 -0.00051 2.97300 D60 -2.97122 -0.00003 0.00000 -0.00088 -0.00088 -2.97210 D61 0.00115 0.00000 0.00000 -0.00082 -0.00082 0.00033 D62 0.00093 -0.00001 0.00000 0.00357 0.00357 0.00450 D63 -1.85165 -0.00002 0.00000 0.00202 0.00202 -1.84963 D64 1.79430 -0.00003 0.00000 0.00240 0.00240 1.79670 D65 1.85210 0.00003 0.00000 0.00300 0.00300 1.85510 D66 -0.00048 0.00002 0.00000 0.00145 0.00145 0.00097 D67 -2.63772 0.00001 0.00000 0.00183 0.00183 -2.63589 D68 -1.79162 0.00001 0.00000 0.00400 0.00400 -1.78762 D69 2.63899 0.00000 0.00000 0.00244 0.00244 2.64144 D70 0.00175 -0.00001 0.00000 0.00283 0.00283 0.00458 D71 1.93745 0.00000 0.00000 -0.00157 -0.00157 1.93587 D72 -1.20777 0.00001 0.00000 -0.00128 -0.00128 -1.20905 D73 -0.01090 0.00000 0.00000 -0.00144 -0.00144 -0.01234 D74 3.12707 0.00001 0.00000 -0.00115 -0.00115 3.12592 D75 -2.68398 0.00001 0.00000 -0.00219 -0.00219 -2.68617 D76 0.45399 0.00002 0.00000 -0.00190 -0.00190 0.45209 D77 -1.93743 -0.00002 0.00000 -0.00150 -0.00149 -1.93892 D78 1.20887 -0.00004 0.00000 -0.00178 -0.00178 1.20709 D79 0.01171 -0.00002 0.00000 -0.00100 -0.00100 0.01071 D80 -3.12518 -0.00004 0.00000 -0.00129 -0.00129 -3.12647 D81 2.68257 0.00000 0.00000 -0.00117 -0.00117 2.68140 D82 -0.45432 -0.00002 0.00000 -0.00146 -0.00146 -0.45577 D83 -0.01853 0.00002 0.00000 0.00010 0.00010 -0.01843 D84 3.11935 0.00004 0.00000 0.00032 0.00033 3.11968 D85 0.01823 -0.00001 0.00000 0.00081 0.00081 0.01904 D86 -3.12050 -0.00002 0.00000 0.00058 0.00058 -3.11993 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000063 0.000300 YES Maximum Displacement 0.009348 0.001800 NO RMS Displacement 0.002188 0.001200 NO Predicted change in Energy=-8.445824D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068791 -0.441094 -0.443422 2 1 0 -0.213739 -0.663708 -1.537807 3 6 0 0.803680 0.797437 -0.297382 4 1 0 1.079589 1.177710 -1.320877 5 6 0 -1.421740 -0.290131 0.161449 6 1 0 -2.018056 -1.213751 0.240691 7 6 0 0.133084 1.914829 0.424585 8 1 0 0.781373 2.758121 0.713635 9 6 0 -1.243617 2.093416 0.293600 10 6 0 -2.044790 0.957266 0.157644 11 6 0 -0.875209 -0.124519 2.255829 12 6 0 -0.062607 1.019798 2.391139 13 1 0 -1.700666 3.080258 0.455234 14 1 0 -3.139965 1.038971 0.210646 15 6 0 1.333124 0.540876 2.587240 16 6 0 0.019006 -1.308837 2.369824 17 8 0 1.345156 -0.868114 2.553648 18 8 0 2.412052 1.082821 2.765600 19 8 0 -0.145812 -2.517816 2.342131 20 1 0 1.770003 0.530070 0.210599 21 1 0 0.454801 -1.334640 -0.006564 22 1 0 -1.930282 -0.198862 2.529511 23 1 0 -0.376819 1.986464 2.791858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126164 0.000000 3 C 1.522002 2.169963 0.000000 4 H 2.170076 2.260658 1.126178 0.000000 5 C 1.489675 2.118088 2.519092 3.257069 0.000000 6 H 2.205594 2.592521 3.506650 4.213429 1.102246 7 C 2.518842 3.258853 1.489799 2.117984 2.710824 8 H 3.506642 4.215229 2.206113 2.593428 3.801376 9 C 2.889145 3.466473 2.494042 2.973607 2.393844 10 C 2.494246 2.975711 2.889009 3.463577 1.394347 11 C 2.834869 3.888436 3.191795 4.279002 2.170841 12 C 3.188884 4.277107 2.833379 3.886979 2.921417 13 H 3.983783 4.494491 3.471232 3.808422 3.394648 14 H 3.471385 3.810381 3.983562 4.491041 2.172839 15 C 3.480595 4.567255 2.944006 3.967772 3.763551 16 C 2.945342 3.967359 3.487992 4.574825 2.826735 17 O 3.341260 4.383142 3.345987 4.389518 3.703026 18 O 4.332981 5.335209 3.471335 4.299274 4.833691 19 O 3.475343 4.300726 4.342749 5.345666 3.368375 20 H 2.179923 2.901252 1.123971 1.800425 3.295811 21 H 1.124018 1.800500 2.179918 2.903391 2.154213 22 H 3.515986 4.439107 4.056905 5.077377 2.423770 23 H 4.056471 5.078977 3.514365 4.437319 3.632327 6 7 8 9 10 6 H 0.000000 7 C 3.801215 0.000000 8 H 4.882238 1.102257 0.000000 9 C 3.397044 1.394402 2.172291 0.000000 10 C 2.172769 2.394017 3.396969 1.396853 0.000000 11 C 2.559942 2.920453 3.665002 2.984175 2.634493 12 C 3.665644 2.169495 2.558923 2.635738 2.986881 13 H 4.311065 2.172971 2.516160 1.099489 2.171193 14 H 2.516811 3.394959 4.311075 2.171376 1.099497 15 C 4.451451 2.829296 2.954826 3.782957 4.181700 16 C 2.948197 3.766828 4.456940 4.180939 3.779975 17 O 4.096393 3.707668 4.105251 4.536544 4.534819 18 O 5.592430 3.371392 3.110676 4.527252 5.165331 19 O 3.101924 4.837676 5.598856 5.163829 4.522643 20 H 4.170277 2.154728 2.488905 3.396005 3.839004 21 H 2.488126 3.293697 4.168456 3.837485 3.395254 22 H 2.505274 3.627104 4.403888 3.274958 2.641116 23 H 4.409477 2.422625 2.501174 2.646521 3.283361 11 12 13 14 15 11 C 0.000000 12 C 1.409998 0.000000 13 H 3.767508 3.267485 0.000000 14 H 3.265823 3.771611 2.509633 0.000000 15 C 2.330090 1.488585 4.494195 5.089678 0.000000 16 C 1.488363 2.330162 5.087935 4.489248 2.279390 17 O 2.360435 2.360597 5.410178 5.407675 1.409442 18 O 3.538874 2.503624 5.122694 6.111842 1.220493 19 O 2.503466 3.538932 6.108714 5.114579 3.406307 20 H 3.407139 2.890164 4.313798 4.936271 2.416485 21 H 2.889938 3.400010 4.934635 4.313184 3.319161 22 H 1.092523 2.234388 3.886898 2.893561 3.346695 23 H 2.234272 1.092588 2.899788 3.898125 2.248443 16 17 18 19 20 16 C 0.000000 17 O 1.409505 0.000000 18 O 3.406368 2.233683 0.000000 19 O 1.220476 2.233661 4.436957 0.000000 20 H 3.333140 2.761393 2.691801 4.183705 0.000000 21 H 2.416155 2.750466 4.166515 2.697594 2.292173 22 H 2.248837 3.343199 4.533687 2.932063 4.427279 23 H 3.345714 3.342239 2.931733 4.532567 3.659621 21 22 23 21 H 0.000000 22 H 3.662006 0.000000 23 H 4.421820 2.694016 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963232 -0.755890 1.441460 2 1 0 1.688230 -1.125011 2.220159 3 6 0 0.968474 0.766095 1.436317 4 1 0 1.698281 1.135603 2.210347 5 6 0 1.367129 -1.356364 0.139374 6 1 0 1.204196 -2.441975 0.040140 7 6 0 1.373445 1.354432 0.128893 8 1 0 1.217030 2.440209 0.021221 9 6 0 2.308182 0.692098 -0.666050 10 6 0 2.305191 -0.704740 -0.660395 11 6 0 -0.292423 -0.705806 -1.099663 12 6 0 -0.291429 0.704191 -1.100777 13 1 0 2.917593 1.244095 -1.395979 14 1 0 2.912359 -1.265511 -1.385500 15 6 0 -1.423718 1.140189 -0.238390 16 6 0 -1.425888 -1.139199 -0.237891 17 8 0 -2.075330 0.001265 0.276180 18 8 0 -1.884903 2.219526 0.096189 19 8 0 -1.889059 -2.217429 0.097454 20 1 0 -0.040267 1.155715 1.742828 21 1 0 -0.049121 -1.136436 1.747634 22 1 0 0.067282 -1.348822 -1.906354 23 1 0 0.065582 1.345191 -1.910352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201947 0.8808923 0.6755057 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 470.5741287169 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001007 0.000026 0.000748 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) = -0.504183218165E-01 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 0.000055995 -0.000063134 -0.000027224 2 1 -0.000014120 -0.000023455 -0.000002488 3 6 0.000002942 0.000053121 -0.000008303 4 1 0.000017560 0.000004187 -0.000001451 5 6 -0.000012170 -0.000011828 -0.000002247 6 1 -0.000079731 0.000047168 -0.000020703 7 6 0.000059734 0.000014926 -0.000036227 8 1 -0.000009148 0.000003186 -0.000016630 9 6 -0.000098100 -0.000047415 0.000029517 10 6 0.000029701 0.000049066 0.000055457 11 6 0.000130213 -0.000224782 -0.000057938 12 6 0.000214477 -0.000023049 0.000022273 13 1 -0.000001430 -0.000004173 -0.000019954 14 1 0.000013026 0.000027405 -0.000008854 15 6 -0.000224869 0.000166926 0.000061345 16 6 -0.000189444 0.000153640 -0.000032943 17 8 0.000057598 -0.000042550 0.000089267 18 8 0.000066524 0.000082657 -0.000055227 19 8 -0.000066329 -0.000131684 -0.000051196 20 1 -0.000002422 -0.000001972 0.000025000 21 1 0.000028220 -0.000000915 -0.000005514 22 1 0.000019198 -0.000035956 0.000077435 23 1 0.000002573 0.000008632 -0.000013395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224869 RMS 0.000073122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220225 RMS 0.000039132 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 13 14 15 16 18 19 28 32 33 35 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08040 0.00189 0.00292 0.00973 0.01340 Eigenvalues --- 0.01416 0.01615 0.01725 0.02597 0.02636 Eigenvalues --- 0.02873 0.03156 0.03544 0.03584 0.03798 Eigenvalues --- 0.03875 0.04055 0.04266 0.04356 0.04528 Eigenvalues --- 0.04898 0.05552 0.05791 0.06246 0.06979 Eigenvalues --- 0.07145 0.07969 0.08747 0.09199 0.09914 Eigenvalues --- 0.10701 0.10858 0.11596 0.12530 0.13639 Eigenvalues --- 0.14062 0.14697 0.17638 0.18664 0.28321 Eigenvalues --- 0.32882 0.34219 0.37498 0.38443 0.38954 Eigenvalues --- 0.39627 0.40208 0.40395 0.40606 0.42367 Eigenvalues --- 0.42466 0.43132 0.44773 0.46227 0.47634 Eigenvalues --- 0.50619 0.57976 0.78847 0.93764 0.95398 Eigenvalues --- 0.97327 1.33483 1.44867 Eigenvectors required to have negative eigenvalues: R13 R10 R12 R14 D69 1 0.55051 0.54775 -0.16449 0.15118 0.14162 D76 D29 D28 D67 D75 1 -0.13916 0.13655 0.13502 -0.12956 -0.12338 RFO step: Lambda0=1.655244011D-09 Lambda=-1.08669029D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128283 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12814 0.00001 0.00000 0.00001 0.00001 2.12815 R2 2.87617 0.00006 0.00000 0.00005 0.00005 2.87622 R3 2.81508 0.00010 0.00000 0.00027 0.00027 2.81534 R4 2.12409 0.00001 0.00000 -0.00003 -0.00003 2.12406 R5 2.12817 0.00001 0.00000 -0.00001 -0.00001 2.12815 R6 2.81531 0.00000 0.00000 -0.00006 -0.00006 2.81525 R7 2.12400 0.00001 0.00000 0.00004 0.00004 2.12404 R8 2.08294 0.00000 0.00000 0.00000 0.00000 2.08294 R9 2.63493 0.00002 0.00000 0.00020 0.00020 2.63513 R10 4.10229 0.00003 0.00000 -0.00077 -0.00077 4.10152 R11 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R12 2.63504 0.00004 0.00000 0.00001 0.00001 2.63505 R13 4.09975 0.00002 0.00000 0.00106 0.00106 4.10081 R14 2.63967 -0.00008 0.00000 -0.00005 -0.00005 2.63962 R15 2.07773 -0.00001 0.00000 -0.00002 -0.00002 2.07771 R16 2.07775 -0.00001 0.00000 -0.00005 -0.00005 2.07770 R17 2.66451 0.00011 0.00000 -0.00007 -0.00007 2.66444 R18 2.81260 -0.00019 0.00000 0.00007 0.00007 2.81267 R19 2.06457 0.00000 0.00000 0.00007 0.00007 2.06464 R20 2.81302 -0.00022 0.00000 -0.00007 -0.00007 2.81294 R21 2.06469 0.00000 0.00000 0.00000 0.00000 2.06469 R22 2.66346 0.00014 0.00000 0.00041 0.00041 2.66387 R23 2.30640 0.00009 0.00000 0.00008 0.00008 2.30647 R24 2.66358 0.00013 0.00000 0.00037 0.00037 2.66395 R25 2.30637 0.00014 0.00000 0.00012 0.00012 2.30649 A1 1.90486 0.00001 0.00000 0.00014 0.00014 1.90500 A2 1.87310 0.00000 0.00000 -0.00026 -0.00026 1.87284 A3 1.85511 -0.00001 0.00000 0.00006 0.00006 1.85517 A4 1.98144 -0.00004 0.00000 -0.00018 -0.00019 1.98125 A5 1.92046 0.00001 0.00000 -0.00005 -0.00005 1.92040 A6 1.92391 0.00002 0.00000 0.00031 0.00031 1.92422 A7 1.90500 0.00000 0.00000 0.00008 0.00008 1.90507 A8 1.98101 0.00001 0.00000 0.00006 0.00006 1.98107 A9 1.92051 0.00001 0.00000 -0.00008 -0.00008 1.92043 A10 1.87281 -0.00001 0.00000 0.00021 0.00021 1.87301 A11 1.85504 0.00000 0.00000 -0.00007 -0.00007 1.85497 A12 1.92451 -0.00001 0.00000 -0.00018 -0.00018 1.92433 A13 2.02152 0.00003 0.00000 0.00077 0.00077 2.02230 A14 2.08907 0.00000 0.00000 -0.00023 -0.00023 2.08883 A15 1.74246 0.00000 0.00000 0.00037 0.00037 1.74282 A16 2.10376 -0.00003 0.00000 -0.00087 -0.00087 2.10289 A17 1.70194 0.00000 0.00000 -0.00004 -0.00004 1.70190 A18 1.61769 0.00001 0.00000 0.00044 0.00044 1.61814 A19 2.02212 0.00000 0.00000 0.00008 0.00008 2.02220 A20 2.08857 0.00001 0.00000 0.00042 0.00042 2.08899 A21 1.74208 0.00000 0.00000 -0.00028 -0.00028 1.74181 A22 2.10288 -0.00001 0.00000 -0.00023 -0.00023 2.10265 A23 1.70215 0.00000 0.00000 -0.00005 -0.00005 1.70210 A24 1.61975 0.00000 0.00000 -0.00036 -0.00036 1.61939 A25 2.06150 0.00001 0.00000 -0.00009 -0.00009 2.06141 A26 2.10779 0.00000 0.00000 0.00025 0.00025 2.10805 A27 2.10124 -0.00001 0.00000 -0.00017 -0.00017 2.10107 A28 2.06132 0.00002 0.00000 -0.00002 -0.00002 2.06131 A29 2.10765 0.00002 0.00000 0.00013 0.00013 2.10777 A30 2.10153 -0.00004 0.00000 -0.00017 -0.00017 2.10136 A31 1.87506 -0.00003 0.00000 0.00014 0.00014 1.87521 A32 1.73599 0.00000 0.00000 0.00047 0.00047 1.73646 A33 1.56416 0.00002 0.00000 0.00009 0.00009 1.56424 A34 1.86730 0.00006 0.00000 0.00014 0.00014 1.86744 A35 2.19907 -0.00002 0.00000 -0.00019 -0.00019 2.19887 A36 2.10235 -0.00004 0.00000 -0.00030 -0.00030 2.10206 A37 1.87529 0.00000 0.00000 -0.00019 -0.00019 1.87510 A38 1.73916 0.00000 0.00000 -0.00042 -0.00042 1.73874 A39 1.56418 0.00000 0.00000 0.00006 0.00006 1.56424 A40 1.86701 0.00003 0.00000 0.00019 0.00019 1.86720 A41 2.19876 0.00000 0.00000 0.00001 0.00001 2.19877 A42 2.10131 -0.00003 0.00000 0.00006 0.00006 2.10138 A43 1.90339 -0.00003 0.00000 -0.00021 -0.00021 1.90318 A44 2.35359 -0.00004 0.00000 -0.00006 -0.00006 2.35352 A45 2.02621 0.00007 0.00000 0.00027 0.00027 2.02648 A46 1.90335 -0.00006 0.00000 -0.00023 -0.00023 1.90312 A47 2.35371 -0.00003 0.00000 -0.00016 -0.00016 2.35356 A48 2.02612 0.00009 0.00000 0.00039 0.00039 2.02650 A49 1.88352 0.00000 0.00000 0.00011 0.00011 1.88364 D1 0.00295 -0.00001 0.00000 -0.00308 -0.00308 -0.00013 D2 2.09083 -0.00001 0.00000 -0.00272 -0.00272 2.08811 D3 -2.02636 -0.00001 0.00000 -0.00298 -0.00298 -2.02935 D4 -2.08549 0.00000 0.00000 -0.00272 -0.00272 -2.08820 D5 0.00240 0.00000 0.00000 -0.00237 -0.00237 0.00003 D6 2.16839 0.00000 0.00000 -0.00263 -0.00263 2.16576 D7 2.03224 -0.00001 0.00000 -0.00296 -0.00296 2.02928 D8 -2.16306 -0.00001 0.00000 -0.00260 -0.00260 -2.16566 D9 0.00293 -0.00001 0.00000 -0.00286 -0.00286 0.00006 D10 1.22024 -0.00002 0.00000 0.00089 0.00089 1.22114 D11 -1.53364 -0.00001 0.00000 0.00195 0.00195 -1.53169 D12 3.02450 -0.00002 0.00000 0.00127 0.00127 3.02577 D13 -2.95651 -0.00003 0.00000 0.00077 0.00077 -2.95574 D14 0.57279 -0.00002 0.00000 0.00183 0.00183 0.57462 D15 -1.15225 -0.00003 0.00000 0.00115 0.00115 -1.15111 D16 -0.79293 -0.00002 0.00000 0.00080 0.00080 -0.79212 D17 2.73638 -0.00001 0.00000 0.00186 0.00186 2.73824 D18 1.01133 -0.00002 0.00000 0.00118 0.00118 1.01252 D19 2.95531 0.00002 0.00000 0.00103 0.00103 2.95634 D20 -0.57627 0.00001 0.00000 0.00169 0.00169 -0.57458 D21 1.15084 0.00001 0.00000 0.00121 0.00121 1.15206 D22 -1.22174 0.00001 0.00000 0.00130 0.00130 -1.22044 D23 1.52986 0.00001 0.00000 0.00197 0.00197 1.53183 D24 -3.02621 0.00001 0.00000 0.00149 0.00149 -3.02472 D25 0.79150 0.00001 0.00000 0.00124 0.00124 0.79273 D26 -2.74009 0.00001 0.00000 0.00190 0.00190 -2.73818 D27 -1.01297 0.00001 0.00000 0.00142 0.00142 -1.01155 D28 -0.60017 0.00001 0.00000 -0.00042 -0.00042 -0.60060 D29 2.71121 0.00000 0.00000 -0.00004 -0.00004 2.71117 D30 2.94761 0.00001 0.00000 0.00031 0.00031 2.94792 D31 -0.02420 0.00000 0.00000 0.00070 0.00069 -0.02350 D32 1.19615 0.00001 0.00000 0.00022 0.00022 1.19638 D33 -1.77565 0.00000 0.00000 0.00061 0.00061 -1.77505 D34 1.06752 0.00003 0.00000 0.00135 0.00135 1.06886 D35 -0.87458 -0.00002 0.00000 0.00097 0.00097 -0.87361 D36 -2.98379 0.00001 0.00000 0.00121 0.00121 -2.98259 D37 3.12626 0.00006 0.00000 0.00223 0.00223 3.12850 D38 1.18417 0.00001 0.00000 0.00185 0.00185 1.18602 D39 -0.92505 0.00004 0.00000 0.00209 0.00209 -0.92295 D40 -1.04016 0.00003 0.00000 0.00143 0.00143 -1.03873 D41 -2.98226 -0.00003 0.00000 0.00105 0.00105 -2.98121 D42 1.19172 0.00001 0.00000 0.00129 0.00129 1.19300 D43 0.60057 0.00000 0.00000 -0.00028 -0.00028 0.60028 D44 -2.71061 0.00001 0.00000 -0.00036 -0.00036 -2.71097 D45 -2.94927 0.00000 0.00000 0.00049 0.00049 -2.94878 D46 0.02274 0.00001 0.00000 0.00042 0.00042 0.02316 D47 -1.19646 0.00000 0.00000 0.00018 0.00018 -1.19628 D48 1.77555 0.00001 0.00000 0.00010 0.00010 1.77565 D49 -1.07537 -0.00001 0.00000 0.00122 0.00122 -1.07415 D50 0.86775 0.00002 0.00000 0.00120 0.00120 0.86895 D51 2.97620 -0.00001 0.00000 0.00124 0.00124 2.97744 D52 -3.13471 -0.00001 0.00000 0.00122 0.00122 -3.13348 D53 -1.19158 0.00002 0.00000 0.00120 0.00120 -1.19038 D54 0.91687 -0.00001 0.00000 0.00124 0.00124 0.91811 D55 1.03221 0.00000 0.00000 0.00153 0.00153 1.03374 D56 2.97533 0.00003 0.00000 0.00151 0.00151 2.97684 D57 -1.19940 0.00000 0.00000 0.00154 0.00154 -1.19786 D58 0.00058 0.00000 0.00000 -0.00030 -0.00030 0.00027 D59 2.97300 0.00002 0.00000 -0.00065 -0.00065 2.97235 D60 -2.97210 -0.00001 0.00000 -0.00027 -0.00027 -2.97237 D61 0.00033 0.00000 0.00000 -0.00062 -0.00062 -0.00029 D62 0.00450 -0.00001 0.00000 -0.00166 -0.00166 0.00284 D63 -1.84963 -0.00002 0.00000 -0.00118 -0.00118 -1.85082 D64 1.79670 -0.00002 0.00000 -0.00174 -0.00174 1.79496 D65 1.85510 0.00000 0.00000 -0.00102 -0.00102 1.85408 D66 0.00097 -0.00001 0.00000 -0.00054 -0.00054 0.00043 D67 -2.63589 -0.00001 0.00000 -0.00110 -0.00110 -2.63699 D68 -1.78762 -0.00001 0.00000 -0.00180 -0.00180 -1.78941 D69 2.64144 -0.00002 0.00000 -0.00132 -0.00132 2.64011 D70 0.00458 -0.00002 0.00000 -0.00188 -0.00188 0.00270 D71 1.93587 0.00001 0.00000 0.00094 0.00093 1.93681 D72 -1.20905 0.00001 0.00000 0.00087 0.00087 -1.20818 D73 -0.01234 0.00002 0.00000 0.00055 0.00055 -0.01179 D74 3.12592 0.00002 0.00000 0.00049 0.00049 3.12641 D75 -2.68617 0.00003 0.00000 0.00126 0.00126 -2.68492 D76 0.45209 0.00002 0.00000 0.00119 0.00119 0.45328 D77 -1.93892 -0.00001 0.00000 0.00068 0.00069 -1.93824 D78 1.20709 -0.00003 0.00000 0.00028 0.00029 1.20737 D79 0.01071 0.00000 0.00000 0.00037 0.00036 0.01107 D80 -3.12647 -0.00003 0.00000 -0.00003 -0.00004 -3.12651 D81 2.68140 0.00000 0.00000 0.00086 0.00086 2.68226 D82 -0.45577 -0.00002 0.00000 0.00046 0.00046 -0.45531 D83 -0.01843 0.00002 0.00000 -0.00002 -0.00002 -0.01845 D84 3.11968 0.00004 0.00000 0.00030 0.00030 3.11997 D85 0.01904 -0.00003 0.00000 -0.00032 -0.00032 0.01871 D86 -3.11993 -0.00002 0.00000 -0.00027 -0.00027 -3.12020 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.004848 0.001800 NO RMS Displacement 0.001283 0.001200 NO Predicted change in Energy=-5.425157D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069569 -0.441355 -0.444211 2 1 0 -0.215720 -0.662269 -1.538786 3 6 0 0.803873 0.796383 -0.296986 4 1 0 1.081849 1.176258 -1.320062 5 6 0 -1.422119 -0.290000 0.161804 6 1 0 -2.019522 -1.212894 0.241278 7 6 0 0.133443 1.914411 0.424079 8 1 0 0.781911 2.757560 0.713118 9 6 0 -1.243206 2.093581 0.293255 10 6 0 -2.044810 0.957692 0.157931 11 6 0 -0.874770 -0.125120 2.255603 12 6 0 -0.063176 1.019813 2.391356 13 1 0 -1.700025 3.080569 0.454562 14 1 0 -3.139880 1.039917 0.211720 15 6 0 1.332886 0.542286 2.588199 16 6 0 0.020305 -1.308869 2.369269 17 8 0 1.346110 -0.866902 2.554103 18 8 0 2.411190 1.085387 2.767099 19 8 0 -0.143788 -2.517993 2.340699 20 1 0 1.769146 0.528065 0.212538 21 1 0 0.453796 -1.335867 -0.009103 22 1 0 -1.929657 -0.200453 2.529876 23 1 0 -0.378490 1.986369 2.791471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126169 0.000000 3 C 1.522029 2.170093 0.000000 4 H 2.170150 2.260909 1.126171 0.000000 5 C 1.489816 2.118015 2.519078 3.258174 0.000000 6 H 2.206238 2.593360 3.506919 4.214776 1.102243 7 C 2.518884 3.257919 1.489765 2.118106 2.710717 8 H 3.506777 4.214448 2.206130 2.593125 3.801226 9 C 2.889148 3.465085 2.494321 2.974921 2.393898 10 C 2.494290 2.974675 2.889284 3.465289 1.394451 11 C 2.835022 3.888479 3.191038 4.278706 2.170431 12 C 3.189905 4.277696 2.833527 3.887181 2.921170 13 H 3.983733 4.492820 3.471575 3.809792 3.394654 14 H 3.471487 3.809517 3.983877 4.493099 2.172988 15 C 3.482806 4.569588 2.944267 3.967297 3.764325 16 C 2.945560 3.968210 3.486399 4.573171 2.826939 17 O 3.342921 4.385536 3.345032 4.387879 3.703916 18 O 4.335622 5.338127 3.472118 4.298870 4.834615 19 O 3.474716 4.301079 4.340567 5.343299 3.368332 20 H 2.179901 2.902365 1.123993 1.800387 3.294841 21 H 1.124003 1.800532 2.179890 2.902385 2.154554 22 H 3.516128 4.439016 4.056725 5.078044 2.423505 23 H 4.056958 5.078671 3.514628 4.437744 3.631276 6 7 8 9 10 6 H 0.000000 7 C 3.801146 0.000000 8 H 4.882128 1.102250 0.000000 9 C 3.396785 1.394409 2.172154 0.000000 10 C 2.172333 2.393936 3.396779 1.396827 0.000000 11 C 2.559535 2.920730 3.665201 2.984826 2.634712 12 C 3.665393 2.170056 2.559379 2.635806 2.986456 13 H 4.310614 2.173121 2.516187 1.099477 2.171053 14 H 2.516195 3.394772 4.310701 2.171227 1.099470 15 C 4.452790 2.829277 2.954140 3.782794 4.181817 16 C 2.949314 3.766444 4.456313 4.181263 3.780478 17 O 4.098335 3.707191 4.104177 4.536567 4.535319 18 O 5.594022 3.371224 3.109590 4.526694 5.165268 19 O 3.103100 4.836992 5.597981 5.164044 4.523134 20 H 4.169625 2.154584 2.489149 3.395824 3.838466 21 H 2.488999 3.294629 4.169582 3.838274 3.395783 22 H 2.504156 3.628142 4.404890 3.276626 2.642099 23 H 4.408147 2.423179 2.502163 2.645810 3.281818 11 12 13 14 15 11 C 0.000000 12 C 1.409960 0.000000 13 H 3.768453 3.267592 0.000000 14 H 3.265807 3.770587 2.509265 0.000000 15 C 2.330193 1.488546 4.493756 5.089296 0.000000 16 C 1.488402 2.330283 5.088497 4.489832 2.279819 17 O 2.360434 2.360565 5.410132 5.408033 1.409662 18 O 3.538995 2.503591 5.121588 6.111170 1.220534 19 O 2.503481 3.539087 6.109278 5.115452 3.406923 20 H 3.404564 2.889025 4.313815 4.935639 2.415427 21 H 2.891348 3.402748 4.935467 4.313656 3.323588 22 H 1.092560 2.234276 3.889057 2.894306 3.346528 23 H 2.234241 1.092586 2.899116 3.895659 2.248445 16 17 18 19 20 16 C 0.000000 17 O 1.409701 0.000000 18 O 3.406914 2.234098 0.000000 19 O 1.220542 2.234153 4.437801 0.000000 20 H 3.329303 2.758227 2.692324 4.179336 0.000000 21 H 2.417705 2.754301 4.171470 2.697424 2.292054 22 H 2.248718 3.342961 4.533499 2.931912 4.425148 23 H 3.346026 3.342415 2.931668 4.532941 3.659219 21 22 23 21 H 0.000000 22 H 3.662844 0.000000 23 H 4.424157 2.693834 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.964844 -0.757801 1.440685 2 1 0 1.691817 -1.126535 2.217733 3 6 0 0.967022 0.764222 1.437339 4 1 0 1.694936 1.134367 2.212836 5 6 0 1.368363 -1.355726 0.137147 6 1 0 1.207165 -2.441378 0.035574 7 6 0 1.372219 1.354981 0.131116 8 1 0 1.214682 2.440733 0.024900 9 6 0 2.307622 0.694927 -0.664952 10 6 0 2.305789 -0.701895 -0.661748 11 6 0 -0.292241 -0.705346 -1.099854 12 6 0 -0.291941 0.704613 -1.100442 13 1 0 2.916666 1.248538 -1.393943 14 1 0 2.913051 -1.260718 -1.388235 15 6 0 -1.424589 1.139993 -0.238281 16 6 0 -1.425248 -1.139826 -0.237958 17 8 0 -2.075571 0.000368 0.276136 18 8 0 -1.886178 2.219160 0.096440 19 8 0 -1.887316 -2.218641 0.097263 20 1 0 -0.042969 1.151365 1.742952 21 1 0 -0.046286 -1.140682 1.747932 22 1 0 0.067000 -1.347734 -1.907301 23 1 0 0.065424 1.346099 -1.909474 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199672 0.8808683 0.6754423 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 470.5589501937 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000430 -0.000018 -0.000338 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504188733445E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 -0.000063349 -0.000040890 0.000022375 2 1 0.000001447 -0.000020034 0.000000878 3 6 -0.000004706 0.000033137 -0.000005701 4 1 0.000002499 0.000005765 -0.000000279 5 6 -0.000033511 0.000061443 -0.000043842 6 1 -0.000000013 -0.000001605 -0.000034917 7 6 0.000014967 0.000060926 -0.000001199 8 1 0.000009494 0.000001774 -0.000020256 9 6 -0.000050036 -0.000087079 0.000020025 10 6 0.000093328 -0.000008460 0.000081052 11 6 0.000086399 -0.000250841 -0.000058735 12 6 0.000253858 0.000002653 0.000029277 13 1 0.000022359 0.000013056 -0.000014138 14 1 -0.000006120 0.000008590 -0.000027181 15 6 -0.000239891 0.000014195 0.000017181 16 6 -0.000049532 0.000182138 -0.000014557 17 8 -0.000052032 0.000009287 0.000077140 18 8 -0.000042651 -0.000034443 -0.000060313 19 8 0.000029597 0.000074514 -0.000036362 20 1 0.000003844 -0.000002002 0.000007694 21 1 -0.000001434 0.000004601 0.000021241 22 1 0.000019419 -0.000029670 0.000053531 23 1 0.000006067 0.000002945 -0.000012914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253858 RMS 0.000066907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252881 RMS 0.000032868 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 13 14 15 16 18 19 28 32 33 35 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08037 0.00041 0.00450 0.00961 0.01352 Eigenvalues --- 0.01405 0.01615 0.01763 0.02502 0.02606 Eigenvalues --- 0.02908 0.03175 0.03471 0.03581 0.03803 Eigenvalues --- 0.03910 0.04125 0.04305 0.04374 0.04552 Eigenvalues --- 0.04972 0.05552 0.05777 0.06239 0.06981 Eigenvalues --- 0.07148 0.07969 0.08738 0.09198 0.09912 Eigenvalues --- 0.10655 0.10866 0.11602 0.12541 0.13648 Eigenvalues --- 0.14102 0.14699 0.17637 0.18661 0.28621 Eigenvalues --- 0.32911 0.34283 0.37503 0.38478 0.38956 Eigenvalues --- 0.39639 0.40210 0.40399 0.40607 0.42369 Eigenvalues --- 0.42463 0.43181 0.44802 0.46238 0.47691 Eigenvalues --- 0.50525 0.58015 0.78828 0.93645 0.95218 Eigenvalues --- 0.97351 1.32320 1.44869 Eigenvectors required to have negative eigenvalues: R10 R13 R12 R14 D76 1 0.54987 0.54684 -0.16483 0.15159 -0.14304 D69 D28 D29 D67 D75 1 0.14255 0.13532 0.13483 -0.12732 -0.12561 RFO step: Lambda0=1.216764397D-08 Lambda=-1.01796123D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482537 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00001173 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12815 0.00000 0.00000 0.00002 0.00002 2.12817 R2 2.87622 0.00004 0.00000 -0.00001 -0.00001 2.87621 R3 2.81534 -0.00005 0.00000 -0.00051 -0.00051 2.81483 R4 2.12406 0.00000 0.00000 -0.00004 -0.00004 2.12402 R5 2.12815 0.00000 0.00000 -0.00005 -0.00005 2.12810 R6 2.81525 -0.00002 0.00000 0.00001 0.00001 2.81525 R7 2.12404 0.00001 0.00000 0.00007 0.00007 2.12411 R8 2.08294 0.00000 0.00000 -0.00002 -0.00002 2.08292 R9 2.63513 -0.00004 0.00000 -0.00039 -0.00039 2.63474 R10 4.10152 0.00000 0.00000 -0.00089 -0.00089 4.10063 R11 2.08295 0.00000 0.00000 0.00002 0.00002 2.08297 R12 2.63505 -0.00001 0.00000 -0.00028 -0.00028 2.63477 R13 4.10081 0.00000 0.00000 0.00163 0.00163 4.10244 R14 2.63962 -0.00003 0.00000 0.00001 0.00001 2.63963 R15 2.07771 0.00000 0.00000 0.00006 0.00006 2.07777 R16 2.07770 0.00001 0.00000 0.00009 0.00009 2.07779 R17 2.66444 0.00006 0.00000 0.00001 0.00001 2.66445 R18 2.81267 -0.00022 0.00000 0.00030 0.00030 2.81297 R19 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R20 2.81294 -0.00025 0.00000 -0.00026 -0.00026 2.81268 R21 2.06469 0.00000 0.00000 -0.00014 -0.00014 2.06455 R22 2.66387 -0.00007 0.00000 -0.00052 -0.00052 2.66336 R23 2.30647 -0.00006 0.00000 -0.00012 -0.00012 2.30636 R24 2.66395 -0.00009 0.00000 -0.00064 -0.00064 2.66331 R25 2.30649 -0.00008 0.00000 -0.00018 -0.00018 2.30631 A1 1.90500 0.00000 0.00000 -0.00022 -0.00021 1.90479 A2 1.87284 0.00000 0.00000 -0.00016 -0.00016 1.87268 A3 1.85517 0.00000 0.00000 0.00035 0.00035 1.85552 A4 1.98125 0.00000 0.00000 0.00012 0.00012 1.98137 A5 1.92040 0.00001 0.00000 0.00017 0.00017 1.92057 A6 1.92422 -0.00001 0.00000 -0.00026 -0.00026 1.92396 A7 1.90507 0.00000 0.00000 0.00001 0.00001 1.90508 A8 1.98107 0.00000 0.00000 0.00013 0.00012 1.98119 A9 1.92043 0.00001 0.00000 -0.00009 -0.00009 1.92034 A10 1.87301 0.00000 0.00000 0.00031 0.00031 1.87332 A11 1.85497 0.00000 0.00000 -0.00020 -0.00021 1.85476 A12 1.92433 -0.00001 0.00000 -0.00016 -0.00016 1.92418 A13 2.02230 -0.00002 0.00000 -0.00073 -0.00073 2.02157 A14 2.08883 0.00000 0.00000 -0.00084 -0.00084 2.08799 A15 1.74282 0.00000 0.00000 0.00021 0.00020 1.74303 A16 2.10289 0.00002 0.00000 0.00105 0.00105 2.10395 A17 1.70190 0.00001 0.00000 0.00017 0.00017 1.70207 A18 1.61814 0.00000 0.00000 0.00098 0.00098 1.61912 A19 2.02220 0.00000 0.00000 -0.00031 -0.00031 2.02189 A20 2.08899 -0.00001 0.00000 0.00051 0.00050 2.08949 A21 1.74181 0.00000 0.00000 -0.00033 -0.00034 1.74147 A22 2.10265 0.00002 0.00000 0.00030 0.00030 2.10296 A23 1.70210 0.00001 0.00000 0.00047 0.00047 1.70257 A24 1.61939 -0.00001 0.00000 -0.00134 -0.00134 1.61805 A25 2.06141 0.00001 0.00000 0.00032 0.00032 2.06173 A26 2.10805 -0.00003 0.00000 -0.00057 -0.00057 2.10748 A27 2.10107 0.00002 0.00000 0.00025 0.00025 2.10132 A28 2.06131 0.00002 0.00000 -0.00001 -0.00001 2.06130 A29 2.10777 0.00000 0.00000 0.00002 0.00002 2.10779 A30 2.10136 -0.00001 0.00000 0.00007 0.00007 2.10143 A31 1.87521 -0.00001 0.00000 0.00099 0.00098 1.87619 A32 1.73646 0.00002 0.00000 0.00165 0.00165 1.73812 A33 1.56424 0.00000 0.00000 -0.00118 -0.00118 1.56307 A34 1.86744 -0.00001 0.00000 -0.00048 -0.00048 1.86696 A35 2.19887 0.00001 0.00000 0.00007 0.00008 2.19895 A36 2.10206 0.00000 0.00000 -0.00021 -0.00021 2.10185 A37 1.87510 0.00000 0.00000 -0.00093 -0.00093 1.87416 A38 1.73874 0.00002 0.00000 -0.00192 -0.00192 1.73682 A39 1.56424 -0.00001 0.00000 0.00069 0.00070 1.56494 A40 1.86720 -0.00002 0.00000 0.00002 0.00002 1.86722 A41 2.19877 0.00002 0.00000 0.00030 0.00030 2.19907 A42 2.10138 0.00000 0.00000 0.00069 0.00069 2.10207 A43 1.90318 0.00004 0.00000 0.00026 0.00026 1.90344 A44 2.35352 -0.00001 0.00000 0.00019 0.00019 2.35372 A45 2.02648 -0.00003 0.00000 -0.00046 -0.00046 2.02603 A46 1.90312 0.00002 0.00000 0.00037 0.00037 1.90350 A47 2.35356 0.00000 0.00000 0.00012 0.00012 2.35368 A48 2.02650 -0.00003 0.00000 -0.00050 -0.00050 2.02601 A49 1.88364 -0.00003 0.00000 -0.00018 -0.00018 1.88346 D1 -0.00013 0.00000 0.00000 -0.00807 -0.00807 -0.00819 D2 2.08811 0.00000 0.00000 -0.00759 -0.00759 2.08052 D3 -2.02935 0.00000 0.00000 -0.00778 -0.00778 -2.03712 D4 -2.08820 0.00001 0.00000 -0.00780 -0.00780 -2.09600 D5 0.00003 0.00001 0.00000 -0.00732 -0.00732 -0.00729 D6 2.16576 0.00000 0.00000 -0.00750 -0.00751 2.15825 D7 2.02928 0.00001 0.00000 -0.00767 -0.00767 2.02161 D8 -2.16566 0.00001 0.00000 -0.00720 -0.00719 -2.17286 D9 0.00006 0.00000 0.00000 -0.00738 -0.00738 -0.00732 D10 1.22114 -0.00001 0.00000 0.00442 0.00442 1.22556 D11 -1.53169 -0.00002 0.00000 0.00557 0.00557 -1.52611 D12 3.02577 -0.00001 0.00000 0.00451 0.00451 3.03029 D13 -2.95574 -0.00002 0.00000 0.00412 0.00412 -2.95162 D14 0.57462 -0.00002 0.00000 0.00527 0.00527 0.57989 D15 -1.15111 -0.00002 0.00000 0.00421 0.00421 -1.14689 D16 -0.79212 -0.00001 0.00000 0.00423 0.00423 -0.78789 D17 2.73824 -0.00001 0.00000 0.00538 0.00538 2.74362 D18 1.01252 -0.00001 0.00000 0.00432 0.00432 1.01684 D19 2.95634 0.00001 0.00000 0.00440 0.00439 2.96073 D20 -0.57458 0.00002 0.00000 0.00578 0.00578 -0.56880 D21 1.15206 0.00000 0.00000 0.00413 0.00413 1.15618 D22 -1.22044 0.00001 0.00000 0.00470 0.00470 -1.21574 D23 1.53183 0.00001 0.00000 0.00608 0.00608 1.53791 D24 -3.02472 0.00000 0.00000 0.00443 0.00443 -3.02029 D25 0.79273 0.00001 0.00000 0.00454 0.00454 0.79728 D26 -2.73818 0.00001 0.00000 0.00593 0.00593 -2.73225 D27 -1.01155 0.00000 0.00000 0.00428 0.00428 -1.00727 D28 -0.60060 0.00002 0.00000 -0.00059 -0.00058 -0.60118 D29 2.71117 -0.00001 0.00000 -0.00111 -0.00111 2.71006 D30 2.94792 0.00002 0.00000 0.00105 0.00105 2.94897 D31 -0.02350 0.00000 0.00000 0.00052 0.00052 -0.02298 D32 1.19638 0.00001 0.00000 0.00009 0.00009 1.19646 D33 -1.77505 -0.00001 0.00000 -0.00044 -0.00044 -1.77549 D34 1.06886 0.00002 0.00000 0.00527 0.00527 1.07413 D35 -0.87361 0.00003 0.00000 0.00483 0.00483 -0.86879 D36 -2.98259 0.00003 0.00000 0.00512 0.00512 -2.97747 D37 3.12850 0.00000 0.00000 0.00460 0.00460 3.13310 D38 1.18602 0.00001 0.00000 0.00416 0.00416 1.19018 D39 -0.92295 0.00001 0.00000 0.00445 0.00445 -0.91850 D40 -1.03873 0.00002 0.00000 0.00587 0.00587 -1.03286 D41 -2.98121 0.00003 0.00000 0.00544 0.00544 -2.97577 D42 1.19300 0.00002 0.00000 0.00572 0.00572 1.19873 D43 0.60028 -0.00001 0.00000 -0.00108 -0.00109 0.59920 D44 -2.71097 0.00000 0.00000 -0.00105 -0.00105 -2.71202 D45 -2.94878 -0.00001 0.00000 0.00023 0.00023 -2.94854 D46 0.02316 0.00001 0.00000 0.00027 0.00027 0.02343 D47 -1.19628 0.00000 0.00000 0.00001 0.00001 -1.19627 D48 1.77565 0.00001 0.00000 0.00005 0.00005 1.77571 D49 -1.07415 0.00001 0.00000 0.00551 0.00551 -1.06864 D50 0.86895 0.00000 0.00000 0.00447 0.00447 0.87343 D51 2.97744 0.00000 0.00000 0.00513 0.00513 2.98257 D52 -3.13348 0.00001 0.00000 0.00579 0.00579 -3.12769 D53 -1.19038 0.00000 0.00000 0.00476 0.00476 -1.18562 D54 0.91811 0.00000 0.00000 0.00541 0.00541 0.92352 D55 1.03374 -0.00001 0.00000 0.00566 0.00566 1.03940 D56 2.97684 -0.00002 0.00000 0.00463 0.00463 2.98147 D57 -1.19786 -0.00002 0.00000 0.00529 0.00529 -1.19257 D58 0.00027 -0.00001 0.00000 -0.00145 -0.00145 -0.00118 D59 2.97235 0.00002 0.00000 -0.00093 -0.00093 2.97141 D60 -2.97237 -0.00002 0.00000 -0.00140 -0.00140 -2.97377 D61 -0.00029 0.00001 0.00000 -0.00088 -0.00088 -0.00118 D62 0.00284 -0.00001 0.00000 -0.00677 -0.00677 -0.00392 D63 -1.85082 -0.00002 0.00000 -0.00423 -0.00423 -1.85505 D64 1.79496 -0.00002 0.00000 -0.00645 -0.00646 1.78850 D65 1.85408 0.00000 0.00000 -0.00471 -0.00470 1.84938 D66 0.00043 -0.00001 0.00000 -0.00217 -0.00217 -0.00175 D67 -2.63699 0.00000 0.00000 -0.00439 -0.00439 -2.64138 D68 -1.78941 -0.00001 0.00000 -0.00604 -0.00604 -1.79545 D69 2.64011 -0.00002 0.00000 -0.00351 -0.00351 2.63661 D70 0.00270 -0.00002 0.00000 -0.00573 -0.00573 -0.00303 D71 1.93681 0.00001 0.00000 0.00331 0.00331 1.94011 D72 -1.20818 0.00001 0.00000 0.00351 0.00351 -1.20468 D73 -0.01179 0.00002 0.00000 0.00173 0.00173 -0.01006 D74 3.12641 0.00002 0.00000 0.00193 0.00193 3.12834 D75 -2.68492 0.00003 0.00000 0.00287 0.00287 -2.68205 D76 0.45328 0.00002 0.00000 0.00307 0.00307 0.45635 D77 -1.93824 -0.00001 0.00000 0.00370 0.00371 -1.93453 D78 1.20737 -0.00002 0.00000 0.00398 0.00399 1.21136 D79 0.01107 -0.00001 0.00000 0.00194 0.00194 0.01301 D80 -3.12651 -0.00002 0.00000 0.00222 0.00222 -3.12429 D81 2.68226 -0.00001 0.00000 0.00389 0.00389 2.68616 D82 -0.45531 -0.00002 0.00000 0.00417 0.00417 -0.45114 D83 -0.01845 0.00002 0.00000 -0.00085 -0.00085 -0.01930 D84 3.11997 0.00003 0.00000 -0.00107 -0.00107 3.11891 D85 0.01871 -0.00003 0.00000 -0.00051 -0.00051 0.01820 D86 -3.12020 -0.00002 0.00000 -0.00067 -0.00067 -3.12087 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.020461 0.001800 NO RMS Displacement 0.004825 0.001200 NO Predicted change in Energy=-5.024465D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073867 -0.442194 -0.446436 2 1 0 -0.222650 -0.657358 -1.541814 3 6 0 0.803877 0.791994 -0.295117 4 1 0 1.088168 1.170733 -1.316848 5 6 0 -1.424705 -0.289314 0.162342 6 1 0 -2.022728 -1.211784 0.241969 7 6 0 0.134983 1.912603 0.423370 8 1 0 0.785125 2.754815 0.711417 9 6 0 -1.241264 2.093802 0.292699 10 6 0 -2.045092 0.959296 0.158935 11 6 0 -0.873380 -0.126711 2.254787 12 6 0 -0.065526 1.020648 2.392403 13 1 0 -1.695901 3.081994 0.453020 14 1 0 -3.140008 1.043494 0.213792 15 6 0 1.331524 0.547387 2.591480 16 6 0 0.026220 -1.307403 2.366596 17 8 0 1.349894 -0.861392 2.554368 18 8 0 2.407597 1.093435 2.774369 19 8 0 -0.132961 -2.517000 2.334495 20 1 0 1.765794 0.519612 0.218660 21 1 0 0.447060 -1.340432 -0.016153 22 1 0 -1.927703 -0.206366 2.530015 23 1 0 -0.384681 1.986706 2.790463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126181 0.000000 3 C 1.522022 2.169938 0.000000 4 H 2.170133 2.260702 1.126143 0.000000 5 C 1.489546 2.117672 2.518943 3.261023 0.000000 6 H 2.205500 2.594137 3.506177 4.217105 1.102235 7 C 2.518978 3.254927 1.489768 2.118323 2.710941 8 H 3.507044 4.211364 2.205931 2.591333 3.801520 9 C 2.887978 3.460042 2.494561 2.978078 2.393719 10 C 2.493267 2.971096 2.889771 3.469864 1.394245 11 C 2.834671 3.888343 3.187354 4.276401 2.169960 12 C 3.193585 4.280006 2.833886 3.887426 2.921736 13 H 3.982452 4.486935 3.471700 3.812662 3.394667 14 H 3.470504 3.806051 3.984529 4.498503 2.172853 15 C 3.490462 4.577224 2.944603 3.965199 3.767967 16 C 2.944785 3.969907 3.478065 4.564718 2.828502 17 O 3.347783 4.392407 3.339370 4.379994 3.707757 18 O 4.346194 5.349103 3.476281 4.299409 4.839547 19 O 3.470143 4.300242 4.329199 5.331307 3.368892 20 H 2.179857 2.904899 1.124030 1.800255 3.291932 21 H 1.123984 1.800761 2.179995 2.899789 2.154115 22 H 3.514482 4.437385 4.054581 5.078408 2.421934 23 H 4.058778 5.077987 3.515795 4.439043 3.628904 6 7 8 9 10 6 H 0.000000 7 C 3.801370 0.000000 8 H 4.882451 1.102260 0.000000 9 C 3.397081 1.394261 2.172215 0.000000 10 C 2.172782 2.394044 3.396948 1.396831 0.000000 11 C 2.559261 2.920562 3.665491 2.985935 2.635321 12 C 3.665891 2.170916 2.560598 2.634916 2.985101 13 H 4.311367 2.172669 2.515811 1.099509 2.171237 14 H 2.517020 3.394826 4.310792 2.171314 1.099518 15 C 4.457116 2.827759 2.950581 3.780877 4.181923 16 C 2.953196 3.762498 4.451648 4.180402 3.781802 17 O 4.104210 3.703000 4.097852 4.534581 4.536401 18 O 5.599541 3.370905 3.106182 4.524777 5.165745 19 O 3.107004 4.831726 5.591896 5.163019 4.524814 20 H 4.165474 2.154501 2.490111 3.394990 3.836632 21 H 2.486569 3.297394 4.173092 3.839244 3.395618 22 H 2.501009 3.630792 4.408552 3.281395 2.644725 23 H 4.405492 2.424597 2.506167 2.642731 3.276809 11 12 13 14 15 11 C 0.000000 12 C 1.409964 0.000000 13 H 3.770768 3.266264 0.000000 14 H 3.266901 3.768197 2.509614 0.000000 15 C 2.330101 1.488407 4.490272 5.088627 0.000000 16 C 1.488561 2.330000 5.088642 4.492915 2.279175 17 O 2.360605 2.360449 5.407664 5.409816 1.409388 18 O 3.538860 2.503504 5.116807 6.110235 1.220471 19 O 2.503609 3.538764 6.109948 5.120238 3.406057 20 H 3.395407 2.886162 4.313242 4.933698 2.412392 21 H 2.893761 3.411537 4.936624 4.313124 3.338546 22 H 1.092562 2.234324 3.896274 2.897710 3.345815 23 H 2.234347 1.092511 2.895270 3.888536 2.248687 16 17 18 19 20 16 C 0.000000 17 O 1.409361 0.000000 18 O 3.406062 2.233492 0.000000 19 O 1.220449 2.233437 4.436571 0.000000 20 H 3.313267 2.745120 2.696819 4.159693 0.000000 21 H 2.419854 2.766256 4.189801 2.691892 2.292153 22 H 2.248733 3.342498 4.532550 2.932296 4.417163 23 H 3.346589 3.343076 2.931724 4.533723 3.659383 21 22 23 21 H 0.000000 22 H 3.661772 0.000000 23 H 4.431562 2.694126 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971909 -0.765759 1.435906 2 1 0 1.705309 -1.132116 2.208040 3 6 0 0.959968 0.756205 1.441660 4 1 0 1.681111 1.128410 2.222438 5 6 0 1.376200 -1.352195 0.127706 6 1 0 1.220620 -2.438027 0.019611 7 6 0 1.364530 1.358690 0.140603 8 1 0 1.201137 2.444332 0.042305 9 6 0 2.303729 0.709324 -0.659517 10 6 0 2.309366 -0.687476 -0.666820 11 6 0 -0.289777 -0.702763 -1.101718 12 6 0 -0.294261 0.707191 -1.099092 13 1 0 2.910190 1.271906 -1.383830 14 1 0 2.919424 -1.237653 -1.397625 15 6 0 -1.429087 1.136750 -0.237116 16 6 0 -1.420544 -1.142408 -0.239224 17 8 0 -2.075251 -0.005759 0.276224 18 8 0 -1.895944 2.213394 0.098195 19 8 0 -1.878008 -2.223141 0.095793 20 1 0 -0.054833 1.132052 1.745569 21 1 0 -0.034482 -1.160010 1.744262 22 1 0 0.069558 -1.342159 -1.911497 23 1 0 0.063390 1.351953 -1.905286 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2202798 0.8808996 0.6755385 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 470.5802962829 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002036 0.000005 -0.001979 Ang= -0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504173730988E-01 A.U. after 12 cycles NFock= 11 Conv=0.91D-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 0.000190315 -0.000082800 -0.000020382 2 1 0.000010346 -0.000054443 -0.000003828 3 6 0.000027345 0.000035909 -0.000001414 4 1 -0.000015711 0.000018225 -0.000007909 5 6 -0.000072192 -0.000071419 -0.000125779 6 1 -0.000084882 0.000047032 0.000006601 7 6 0.000056620 0.000027134 -0.000066447 8 1 -0.000017221 0.000005244 0.000004267 9 6 -0.000033037 0.000066780 0.000018718 10 6 -0.000134361 0.000069096 0.000090622 11 6 0.000167131 -0.000204482 0.000066718 12 6 0.000174433 -0.000113263 0.000013232 13 1 -0.000020574 -0.000012818 -0.000008454 14 1 0.000023788 0.000026549 -0.000013677 15 6 -0.000183103 0.000235267 0.000042137 16 6 -0.000289146 0.000158298 -0.000047468 17 8 0.000093168 -0.000086747 0.000100182 18 8 0.000125067 0.000147682 -0.000050037 19 8 -0.000104092 -0.000211711 -0.000038267 20 1 0.000014387 0.000002360 -0.000024961 21 1 0.000044038 0.000007733 0.000012509 22 1 0.000004497 -0.000019520 0.000029994 23 1 0.000023186 0.000009892 0.000023641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289146 RMS 0.000091731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236337 RMS 0.000056318 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 13 14 15 16 18 19 28 32 33 35 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08153 0.00163 0.00475 0.00961 0.01309 Eigenvalues --- 0.01384 0.01614 0.01819 0.02424 0.02602 Eigenvalues --- 0.02967 0.03198 0.03511 0.03598 0.03808 Eigenvalues --- 0.03965 0.04137 0.04336 0.04371 0.04563 Eigenvalues --- 0.05077 0.05548 0.05764 0.06234 0.06980 Eigenvalues --- 0.07152 0.07964 0.08710 0.09200 0.09914 Eigenvalues --- 0.10647 0.10875 0.11509 0.12566 0.13634 Eigenvalues --- 0.14128 0.14701 0.17627 0.18653 0.28734 Eigenvalues --- 0.32940 0.34340 0.37509 0.38478 0.38946 Eigenvalues --- 0.39643 0.40211 0.40399 0.40608 0.42369 Eigenvalues --- 0.42457 0.43190 0.44807 0.46254 0.47726 Eigenvalues --- 0.50415 0.58041 0.78805 0.93324 0.95054 Eigenvalues --- 0.97369 1.30615 1.44870 Eigenvectors required to have negative eigenvalues: R10 R13 R12 R14 D76 1 0.55297 0.54529 -0.16418 0.15110 -0.14480 D69 D28 D29 D67 D75 1 0.14272 0.13389 0.13294 -0.12851 -0.12685 RFO step: Lambda0=5.610591402D-08 Lambda=-3.49309643D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00374831 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12817 0.00001 0.00000 -0.00003 -0.00003 2.12814 R2 2.87621 0.00007 0.00000 0.00002 0.00002 2.87622 R3 2.81483 0.00024 0.00000 0.00043 0.00043 2.81526 R4 2.12402 0.00002 0.00000 0.00005 0.00005 2.12407 R5 2.12810 0.00001 0.00000 0.00004 0.00004 2.12814 R6 2.81525 0.00004 0.00000 -0.00001 -0.00001 2.81524 R7 2.12411 0.00000 0.00000 -0.00004 -0.00004 2.12407 R8 2.08292 0.00001 0.00000 0.00002 0.00002 2.08294 R9 2.63474 0.00012 0.00000 0.00028 0.00028 2.63502 R10 4.10063 0.00009 0.00000 0.00059 0.00059 4.10122 R11 2.08297 -0.00001 0.00000 -0.00001 -0.00001 2.08296 R12 2.63477 0.00007 0.00000 0.00020 0.00020 2.63497 R13 4.10244 0.00008 0.00000 -0.00104 -0.00104 4.10139 R14 2.63963 0.00000 0.00000 -0.00001 -0.00001 2.63962 R15 2.07777 0.00000 0.00000 -0.00005 -0.00005 2.07772 R16 2.07779 -0.00002 0.00000 -0.00007 -0.00007 2.07772 R17 2.66445 0.00012 0.00000 0.00000 0.00000 2.66444 R18 2.81297 -0.00021 0.00000 -0.00027 -0.00027 2.81270 R19 2.06464 0.00000 0.00000 0.00002 0.00002 2.06466 R20 2.81268 -0.00018 0.00000 0.00011 0.00011 2.81279 R21 2.06455 0.00001 0.00000 0.00010 0.00010 2.06465 R22 2.66336 0.00024 0.00000 0.00047 0.00047 2.66382 R23 2.30636 0.00017 0.00000 0.00010 0.00010 2.30646 R24 2.66331 0.00023 0.00000 0.00050 0.00050 2.66381 R25 2.30631 0.00022 0.00000 0.00014 0.00014 2.30646 A1 1.90479 0.00001 0.00000 0.00030 0.00031 1.90509 A2 1.87268 0.00001 0.00000 0.00022 0.00022 1.87290 A3 1.85552 -0.00002 0.00000 -0.00038 -0.00038 1.85514 A4 1.98137 -0.00006 0.00000 -0.00010 -0.00010 1.98127 A5 1.92057 0.00001 0.00000 -0.00022 -0.00022 1.92035 A6 1.92396 0.00005 0.00000 0.00017 0.00017 1.92414 A7 1.90508 0.00000 0.00000 0.00006 0.00006 1.90515 A8 1.98119 0.00003 0.00000 -0.00005 -0.00006 1.98113 A9 1.92034 -0.00001 0.00000 0.00000 0.00000 1.92034 A10 1.87332 -0.00002 0.00000 -0.00027 -0.00027 1.87306 A11 1.85476 0.00000 0.00000 0.00022 0.00022 1.85498 A12 1.92418 0.00000 0.00000 0.00005 0.00006 1.92423 A13 2.02157 0.00005 0.00000 0.00057 0.00057 2.02214 A14 2.08799 0.00001 0.00000 0.00073 0.00073 2.08872 A15 1.74303 -0.00002 0.00000 -0.00036 -0.00036 1.74266 A16 2.10395 -0.00005 0.00000 -0.00101 -0.00100 2.10294 A17 1.70207 -0.00001 0.00000 0.00028 0.00028 1.70235 A18 1.61912 0.00001 0.00000 -0.00070 -0.00070 1.61842 A19 2.02189 0.00000 0.00000 0.00023 0.00023 2.02211 A20 2.08949 0.00003 0.00000 -0.00039 -0.00040 2.08910 A21 1.74147 -0.00001 0.00000 0.00028 0.00028 1.74175 A22 2.10296 -0.00003 0.00000 -0.00026 -0.00026 2.10269 A23 1.70257 0.00000 0.00000 -0.00017 -0.00017 1.70240 A24 1.61805 0.00000 0.00000 0.00095 0.00095 1.61900 A25 2.06173 0.00001 0.00000 -0.00026 -0.00026 2.06147 A26 2.10748 0.00002 0.00000 0.00045 0.00045 2.10793 A27 2.10132 -0.00003 0.00000 -0.00020 -0.00020 2.10112 A28 2.06130 -0.00001 0.00000 0.00006 0.00006 2.06136 A29 2.10779 0.00003 0.00000 0.00009 0.00009 2.10788 A30 2.10143 -0.00002 0.00000 -0.00023 -0.00023 2.10121 A31 1.87619 -0.00003 0.00000 -0.00074 -0.00074 1.87545 A32 1.73812 -0.00002 0.00000 -0.00094 -0.00094 1.73718 A33 1.56307 0.00002 0.00000 0.00080 0.00080 1.56387 A34 1.86696 0.00008 0.00000 0.00039 0.00039 1.86735 A35 2.19895 -0.00002 0.00000 -0.00016 -0.00016 2.19879 A36 2.10185 -0.00006 0.00000 0.00014 0.00014 2.10198 A37 1.87416 0.00001 0.00000 0.00072 0.00071 1.87488 A38 1.73682 -0.00002 0.00000 0.00153 0.00153 1.73835 A39 1.56494 -0.00001 0.00000 -0.00077 -0.00077 1.56417 A40 1.86722 0.00006 0.00000 -0.00001 -0.00001 1.86721 A41 2.19907 -0.00001 0.00000 -0.00018 -0.00018 2.19889 A42 2.10207 -0.00005 0.00000 -0.00048 -0.00048 2.10159 A43 1.90344 -0.00008 0.00000 -0.00020 -0.00020 1.90324 A44 2.35372 -0.00005 0.00000 -0.00015 -0.00015 2.35357 A45 2.02603 0.00013 0.00000 0.00035 0.00035 2.02638 A46 1.90350 -0.00008 0.00000 -0.00030 -0.00030 1.90319 A47 2.35368 -0.00005 0.00000 -0.00010 -0.00010 2.35358 A48 2.02601 0.00013 0.00000 0.00040 0.00040 2.02641 A49 1.88346 0.00001 0.00000 0.00013 0.00013 1.88358 D1 -0.00819 0.00001 0.00000 0.00680 0.00680 -0.00140 D2 2.08052 0.00000 0.00000 0.00647 0.00647 2.08699 D3 -2.03712 0.00001 0.00000 0.00650 0.00650 -2.03062 D4 -2.09600 0.00003 0.00000 0.00637 0.00637 -2.08963 D5 -0.00729 0.00002 0.00000 0.00604 0.00604 -0.00125 D6 2.15825 0.00003 0.00000 0.00607 0.00607 2.16432 D7 2.02161 0.00000 0.00000 0.00639 0.00639 2.02800 D8 -2.17286 -0.00001 0.00000 0.00606 0.00606 -2.16680 D9 -0.00732 0.00000 0.00000 0.00609 0.00609 -0.00123 D10 1.22556 -0.00002 0.00000 -0.00441 -0.00441 1.22115 D11 -1.52611 -0.00002 0.00000 -0.00496 -0.00496 -1.53108 D12 3.03029 -0.00003 0.00000 -0.00411 -0.00411 3.02618 D13 -2.95162 -0.00003 0.00000 -0.00393 -0.00393 -2.95555 D14 0.57989 -0.00004 0.00000 -0.00449 -0.00449 0.57540 D15 -1.14689 -0.00004 0.00000 -0.00364 -0.00364 -1.15053 D16 -0.78789 -0.00002 0.00000 -0.00417 -0.00417 -0.79206 D17 2.74362 -0.00003 0.00000 -0.00472 -0.00472 2.73890 D18 1.01684 -0.00003 0.00000 -0.00387 -0.00387 1.01297 D19 2.96073 0.00000 0.00000 -0.00345 -0.00345 2.95728 D20 -0.56880 -0.00001 0.00000 -0.00466 -0.00466 -0.57346 D21 1.15618 0.00000 0.00000 -0.00347 -0.00348 1.15271 D22 -1.21574 0.00000 0.00000 -0.00359 -0.00359 -1.21933 D23 1.53791 0.00000 0.00000 -0.00480 -0.00480 1.53311 D24 -3.02029 0.00000 0.00000 -0.00361 -0.00362 -3.02391 D25 0.79728 -0.00001 0.00000 -0.00345 -0.00345 0.79383 D26 -2.73225 -0.00001 0.00000 -0.00467 -0.00466 -2.73692 D27 -1.00727 0.00000 0.00000 -0.00348 -0.00348 -1.01075 D28 -0.60118 0.00002 0.00000 0.00064 0.00064 -0.60054 D29 2.71006 0.00002 0.00000 0.00118 0.00118 2.71124 D30 2.94897 -0.00001 0.00000 -0.00032 -0.00032 2.94865 D31 -0.02298 -0.00002 0.00000 0.00022 0.00022 -0.02276 D32 1.19646 0.00001 0.00000 -0.00006 -0.00007 1.19640 D33 -1.77549 0.00000 0.00000 0.00048 0.00047 -1.77501 D34 1.07413 0.00001 0.00000 -0.00379 -0.00379 1.07034 D35 -0.86879 -0.00006 0.00000 -0.00361 -0.00362 -0.87240 D36 -2.97747 -0.00001 0.00000 -0.00382 -0.00382 -2.98129 D37 3.13310 0.00006 0.00000 -0.00321 -0.00321 3.12989 D38 1.19018 -0.00002 0.00000 -0.00303 -0.00303 1.18715 D39 -0.91850 0.00004 0.00000 -0.00324 -0.00324 -0.92174 D40 -1.03286 0.00000 0.00000 -0.00432 -0.00432 -1.03718 D41 -2.97577 -0.00007 0.00000 -0.00414 -0.00414 -2.97992 D42 1.19873 -0.00002 0.00000 -0.00435 -0.00435 1.19438 D43 0.59920 0.00000 0.00000 0.00081 0.00081 0.60001 D44 -2.71202 0.00000 0.00000 0.00071 0.00071 -2.71131 D45 -2.94854 0.00000 0.00000 -0.00035 -0.00035 -2.94890 D46 0.02343 0.00000 0.00000 -0.00045 -0.00045 0.02298 D47 -1.19627 0.00000 0.00000 -0.00001 -0.00001 -1.19628 D48 1.77571 0.00000 0.00000 -0.00011 -0.00011 1.77560 D49 -1.06864 -0.00004 0.00000 -0.00404 -0.00404 -1.07268 D50 0.87343 0.00003 0.00000 -0.00322 -0.00322 0.87021 D51 2.98257 -0.00002 0.00000 -0.00372 -0.00371 2.97886 D52 -3.12769 -0.00003 0.00000 -0.00430 -0.00430 -3.13199 D53 -1.18562 0.00003 0.00000 -0.00348 -0.00348 -1.18910 D54 0.92352 -0.00002 0.00000 -0.00397 -0.00397 0.91955 D55 1.03940 0.00000 0.00000 -0.00418 -0.00418 1.03521 D56 2.98147 0.00006 0.00000 -0.00336 -0.00336 2.97810 D57 -1.19257 0.00001 0.00000 -0.00386 -0.00386 -1.19643 D58 -0.00118 0.00000 0.00000 0.00114 0.00114 -0.00003 D59 2.97141 0.00002 0.00000 0.00064 0.00064 2.97205 D60 -2.97377 -0.00001 0.00000 0.00118 0.00118 -2.97259 D61 -0.00118 0.00001 0.00000 0.00067 0.00067 -0.00051 D62 -0.00392 0.00001 0.00000 0.00501 0.00501 0.00109 D63 -1.85505 0.00000 0.00000 0.00301 0.00300 -1.85204 D64 1.78850 0.00000 0.00000 0.00449 0.00449 1.79299 D65 1.84938 0.00001 0.00000 0.00382 0.00382 1.85320 D66 -0.00175 0.00000 0.00000 0.00181 0.00181 0.00006 D67 -2.64138 0.00000 0.00000 0.00329 0.00329 -2.63809 D68 -1.79545 0.00001 0.00000 0.00463 0.00463 -1.79082 D69 2.63661 0.00000 0.00000 0.00262 0.00262 2.63923 D70 -0.00303 0.00000 0.00000 0.00411 0.00411 0.00108 D71 1.94011 0.00001 0.00000 -0.00246 -0.00246 1.93765 D72 -1.20468 0.00000 0.00000 -0.00249 -0.00249 -1.20717 D73 -0.01006 0.00002 0.00000 -0.00141 -0.00140 -0.01146 D74 3.12834 0.00001 0.00000 -0.00144 -0.00143 3.12690 D75 -2.68205 0.00001 0.00000 -0.00206 -0.00206 -2.68410 D76 0.45635 0.00000 0.00000 -0.00209 -0.00209 0.45426 D77 -1.93453 -0.00004 0.00000 -0.00304 -0.00303 -1.93756 D78 1.21136 -0.00005 0.00000 -0.00340 -0.00340 1.20796 D79 0.01301 -0.00001 0.00000 -0.00166 -0.00166 0.01136 D80 -3.12429 -0.00003 0.00000 -0.00202 -0.00202 -3.12631 D81 2.68616 -0.00001 0.00000 -0.00295 -0.00294 2.68321 D82 -0.45114 -0.00002 0.00000 -0.00331 -0.00331 -0.45445 D83 -0.01930 0.00003 0.00000 0.00077 0.00077 -0.01853 D84 3.11891 0.00003 0.00000 0.00106 0.00106 3.11997 D85 0.01820 -0.00003 0.00000 0.00036 0.00036 0.01857 D86 -3.12087 -0.00002 0.00000 0.00039 0.00039 -3.12048 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.015417 0.001800 NO RMS Displacement 0.003748 0.001200 NO Predicted change in Energy=-1.718595D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070553 -0.441577 -0.444638 2 1 0 -0.217091 -0.661730 -1.539310 3 6 0 0.803807 0.795432 -0.296712 4 1 0 1.083044 1.175078 -1.319520 5 6 0 -1.422789 -0.289754 0.161853 6 1 0 -2.020610 -1.212420 0.240880 7 6 0 0.133835 1.914041 0.423871 8 1 0 0.782733 2.756990 0.712542 9 6 0 -1.242715 2.093732 0.293198 10 6 0 -2.044859 0.958184 0.158202 11 6 0 -0.874364 -0.125689 2.255270 12 6 0 -0.063744 1.019871 2.391587 13 1 0 -1.699008 3.080980 0.454451 14 1 0 -3.139873 1.041056 0.212424 15 6 0 1.332523 0.543464 2.589093 16 6 0 0.021775 -1.308668 2.368768 17 8 0 1.347034 -0.865670 2.554473 18 8 0 2.410288 1.087352 2.768791 19 8 0 -0.141119 -2.517915 2.339354 20 1 0 1.768386 0.526228 0.213693 21 1 0 0.452291 -1.336736 -0.010215 22 1 0 -1.929140 -0.202032 2.529730 23 1 0 -0.380076 1.986351 2.791026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126165 0.000000 3 C 1.522031 2.170162 0.000000 4 H 2.170202 2.261089 1.126162 0.000000 5 C 1.489773 2.118025 2.519055 3.258741 0.000000 6 H 2.206095 2.593263 3.506822 4.215170 1.102246 7 C 2.518933 3.257580 1.489762 2.118131 2.710802 8 H 3.506849 4.214040 2.206071 2.592664 3.801346 9 C 2.888972 3.464471 2.494360 2.975557 2.393885 10 C 2.494120 2.974291 2.889348 3.466191 1.394394 11 C 2.834679 3.888211 3.190193 4.278149 2.170272 12 C 3.190619 4.278230 2.833720 3.887355 2.921273 13 H 3.983546 4.492109 3.471608 3.810413 3.394666 14 H 3.471406 3.809292 3.983988 4.494201 2.173014 15 C 3.484602 4.571379 2.944639 3.967169 3.765300 16 C 2.945441 3.968458 3.484766 4.571515 2.827618 17 O 3.344260 4.387156 3.344191 4.386589 3.705162 18 O 4.338010 5.340613 3.473228 4.299251 4.835807 19 O 3.473726 4.300608 4.338202 5.340798 3.368811 20 H 2.179849 2.902824 1.124009 1.800400 3.294254 21 H 1.124010 1.800510 2.179858 2.901953 2.154461 22 H 3.515480 4.438414 4.056194 5.078032 2.423000 23 H 4.057113 5.078456 3.514825 4.437958 3.630490 6 7 8 9 10 6 H 0.000000 7 C 3.801299 0.000000 8 H 4.882356 1.102252 0.000000 9 C 3.396836 1.394366 2.172142 0.000000 10 C 2.172313 2.393940 3.396802 1.396828 0.000000 11 C 2.559810 2.920786 3.665490 2.985170 2.634869 12 C 3.665786 2.170365 2.559940 2.635600 2.986072 13 H 4.310721 2.173016 2.516072 1.099484 2.171091 14 H 2.516289 3.394699 4.310613 2.171143 1.099483 15 C 4.454293 2.829049 2.953541 3.782369 4.181857 16 C 2.951017 3.765772 4.455526 4.181298 3.781031 17 O 4.100484 3.706496 4.103024 4.536323 4.535801 18 O 5.595725 3.371098 3.108824 4.526124 5.165287 19 O 3.104899 4.836002 5.596842 5.164064 4.523816 20 H 4.168947 2.154520 2.489309 3.395603 3.838033 21 H 2.488723 3.295056 4.170151 3.838387 3.395700 22 H 2.503614 3.628812 4.405931 3.277772 2.642657 23 H 4.407577 2.423377 2.503218 2.644773 3.280304 11 12 13 14 15 11 C 0.000000 12 C 1.409963 0.000000 13 H 3.769047 3.267224 0.000000 14 H 3.266044 3.769850 2.509175 0.000000 15 C 2.330140 1.488467 4.492868 5.089055 0.000000 16 C 1.488417 2.330221 5.088685 4.490773 2.279692 17 O 2.360446 2.360528 5.409668 5.408617 1.409634 18 O 3.538943 2.503532 5.120258 6.110765 1.220526 19 O 2.503490 3.539018 6.109624 5.116897 3.406763 20 H 3.402523 2.888530 4.313647 4.935185 2.415119 21 H 2.891205 3.404195 4.935607 4.313595 3.326614 22 H 1.092570 2.234241 3.890747 2.895004 3.346301 23 H 2.234294 1.092566 2.897823 3.893489 2.248487 16 17 18 19 20 16 C 0.000000 17 O 1.409626 0.000000 18 O 3.406748 2.233996 0.000000 19 O 1.220524 2.234008 4.437573 0.000000 20 H 3.325934 2.755752 2.693590 4.175099 0.000000 21 H 2.417786 2.756827 4.175264 2.695885 2.291915 22 H 2.248693 3.342805 4.533244 2.931992 4.423357 23 H 3.346183 3.342588 2.931693 4.533158 3.659303 21 22 23 21 H 0.000000 22 H 3.661978 0.000000 23 H 4.425234 2.693863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966342 -0.759843 1.439510 2 1 0 1.694311 -1.128490 2.215660 3 6 0 0.965718 0.762187 1.438422 4 1 0 1.692284 1.132598 2.215041 5 6 0 1.370160 -1.355091 0.134889 6 1 0 1.210655 -2.440863 0.031909 7 6 0 1.370696 1.355710 0.133388 8 1 0 1.212032 2.441492 0.029163 9 6 0 2.306826 0.698079 -0.663756 10 6 0 2.306575 -0.698748 -0.663031 11 6 0 -0.291788 -0.704801 -1.100073 12 6 0 -0.292401 0.705162 -1.100053 13 1 0 2.915204 1.253726 -1.391764 14 1 0 2.914354 -1.255449 -1.390735 15 6 0 -1.425508 1.139428 -0.238069 16 6 0 -1.424486 -1.140264 -0.238241 17 8 0 -2.075719 -0.000754 0.276013 18 8 0 -1.888017 2.218123 0.096873 19 8 0 -1.885656 -2.219449 0.096963 20 1 0 -0.045286 1.146926 1.743780 21 1 0 -0.043965 -1.144986 1.746660 22 1 0 0.067405 -1.346540 -1.908071 23 1 0 0.065335 1.347322 -1.908356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200382 0.8808207 0.6754211 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 470.5590982760 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)\Exo product_opt freq TS_5.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001556 -0.000009 0.001593 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504191647936E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-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 -0.000008121 -0.000053530 0.000025575 2 1 0.000000451 -0.000011687 -0.000001558 3 6 0.000005211 0.000024817 0.000004578 4 1 -0.000001969 0.000003294 -0.000002843 5 6 -0.000044239 0.000031447 -0.000099176 6 1 -0.000004059 0.000002639 -0.000005642 7 6 0.000017348 0.000062044 -0.000040095 8 1 0.000004921 -0.000001994 -0.000003977 9 6 -0.000030576 -0.000052288 0.000031761 10 6 0.000037858 0.000020755 0.000089078 11 6 0.000068543 -0.000211025 -0.000002676 12 6 0.000215744 -0.000023171 0.000015216 13 1 0.000013064 0.000008544 -0.000015732 14 1 -0.000001672 -0.000002781 -0.000032330 15 6 -0.000186718 0.000045266 0.000013111 16 6 -0.000085799 0.000163164 -0.000037657 17 8 -0.000020956 0.000007359 0.000084322 18 8 -0.000017552 -0.000005892 -0.000054425 19 8 0.000002337 0.000018025 -0.000029856 20 1 0.000006508 0.000001154 -0.000003496 21 1 0.000003988 0.000002942 0.000016412 22 1 0.000016444 -0.000031132 0.000046223 23 1 0.000009246 0.000002050 0.000003184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215744 RMS 0.000056986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208178 RMS 0.000025920 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 13 14 15 16 18 19 28 32 33 35 39 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08021 0.00163 0.00449 0.00952 0.01282 Eigenvalues --- 0.01401 0.01595 0.01908 0.02282 0.02611 Eigenvalues --- 0.03028 0.03211 0.03443 0.03592 0.03806 Eigenvalues --- 0.04006 0.04129 0.04358 0.04379 0.04562 Eigenvalues --- 0.05116 0.05507 0.05769 0.06231 0.06997 Eigenvalues --- 0.07156 0.07963 0.08708 0.09204 0.09923 Eigenvalues --- 0.10689 0.10892 0.11510 0.12582 0.13625 Eigenvalues --- 0.14160 0.14701 0.17616 0.18645 0.28816 Eigenvalues --- 0.32966 0.34376 0.37521 0.38444 0.38935 Eigenvalues --- 0.39644 0.40211 0.40400 0.40607 0.42370 Eigenvalues --- 0.42453 0.43173 0.44809 0.46268 0.47708 Eigenvalues --- 0.50342 0.58119 0.78785 0.93081 0.94957 Eigenvalues --- 0.97385 1.29548 1.44869 Eigenvectors required to have negative eigenvalues: R10 R13 R12 R14 D76 1 -0.55155 -0.54621 0.16465 -0.15018 0.14304 D69 D28 D29 D67 D75 1 -0.14147 -0.13615 -0.13296 0.12733 0.12494 RFO step: Lambda0=5.108893170D-11 Lambda=-1.69133580D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022879 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12814 0.00000 0.00000 -0.00001 -0.00001 2.12814 R2 2.87622 0.00004 0.00000 0.00000 0.00000 2.87622 R3 2.81526 0.00000 0.00000 0.00000 0.00000 2.81527 R4 2.12407 0.00001 0.00000 0.00001 0.00001 2.12408 R5 2.12814 0.00000 0.00000 0.00000 0.00000 2.12813 R6 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R7 2.12407 0.00000 0.00000 0.00000 0.00000 2.12407 R8 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.63502 0.00000 0.00000 -0.00001 -0.00001 2.63501 R10 4.10122 0.00003 0.00000 -0.00009 -0.00009 4.10113 R11 2.08296 0.00000 0.00000 0.00000 0.00000 2.08295 R12 2.63497 0.00000 0.00000 0.00000 0.00000 2.63497 R13 4.10139 0.00002 0.00000 0.00015 0.00015 4.10154 R14 2.63962 -0.00001 0.00000 -0.00002 -0.00002 2.63960 R15 2.07772 0.00000 0.00000 0.00000 0.00000 2.07772 R16 2.07772 0.00000 0.00000 0.00000 0.00000 2.07773 R17 2.66444 0.00007 0.00000 0.00002 0.00002 2.66447 R18 2.81270 -0.00020 0.00000 -0.00004 -0.00004 2.81267 R19 2.06466 0.00000 0.00000 0.00001 0.00001 2.06466 R20 2.81279 -0.00021 0.00000 -0.00007 -0.00007 2.81273 R21 2.06465 0.00000 0.00000 0.00000 0.00000 2.06465 R22 2.66382 -0.00002 0.00000 0.00000 0.00000 2.66382 R23 2.30646 -0.00003 0.00000 0.00000 0.00000 2.30646 R24 2.66381 -0.00002 0.00000 0.00000 0.00000 2.66380 R25 2.30646 -0.00002 0.00000 0.00000 0.00000 2.30645 A1 1.90509 -0.00001 0.00000 0.00006 0.00006 1.90515 A2 1.87290 0.00000 0.00000 0.00005 0.00005 1.87295 A3 1.85514 0.00000 0.00000 -0.00005 -0.00005 1.85509 A4 1.98127 0.00000 0.00000 0.00001 0.00001 1.98128 A5 1.92035 0.00001 0.00000 -0.00005 -0.00005 1.92030 A6 1.92414 0.00000 0.00000 -0.00002 -0.00002 1.92412 A7 1.90515 -0.00001 0.00000 0.00003 0.00003 1.90518 A8 1.98113 0.00000 0.00000 0.00001 0.00001 1.98114 A9 1.92034 0.00001 0.00000 -0.00003 -0.00003 1.92031 A10 1.87306 0.00000 0.00000 -0.00001 -0.00001 1.87305 A11 1.85498 0.00000 0.00000 0.00003 0.00003 1.85501 A12 1.92423 0.00000 0.00000 -0.00002 -0.00002 1.92421 A13 2.02214 -0.00001 0.00000 -0.00007 -0.00007 2.02207 A14 2.08872 0.00001 0.00000 0.00008 0.00008 2.08880 A15 1.74266 -0.00001 0.00000 -0.00015 -0.00015 1.74251 A16 2.10294 0.00001 0.00000 -0.00007 -0.00007 2.10288 A17 1.70235 0.00000 0.00000 0.00028 0.00028 1.70264 A18 1.61842 0.00000 0.00000 0.00002 0.00002 1.61844 A19 2.02211 0.00000 0.00000 -0.00001 -0.00001 2.02210 A20 2.08910 0.00000 0.00000 -0.00004 -0.00004 2.08905 A21 1.74175 0.00000 0.00000 -0.00002 -0.00002 1.74173 A22 2.10269 0.00001 0.00000 0.00004 0.00004 2.10273 A23 1.70240 0.00001 0.00000 0.00008 0.00008 1.70248 A24 1.61900 -0.00001 0.00000 -0.00001 -0.00001 1.61899 A25 2.06147 0.00001 0.00000 0.00000 0.00000 2.06147 A26 2.10793 -0.00002 0.00000 -0.00001 -0.00001 2.10791 A27 2.10112 0.00001 0.00000 0.00004 0.00004 2.10116 A28 2.06136 0.00001 0.00000 0.00004 0.00004 2.06139 A29 2.10788 -0.00001 0.00000 0.00001 0.00001 2.10790 A30 2.10121 0.00000 0.00000 -0.00004 -0.00004 2.10117 A31 1.87545 -0.00002 0.00000 -0.00004 -0.00004 1.87541 A32 1.73718 0.00001 0.00000 0.00018 0.00018 1.73736 A33 1.56387 0.00001 0.00000 0.00003 0.00003 1.56389 A34 1.86735 0.00000 0.00000 -0.00002 -0.00002 1.86733 A35 2.19879 0.00001 0.00000 -0.00002 -0.00002 2.19876 A36 2.10198 -0.00001 0.00000 -0.00003 -0.00003 2.10195 A37 1.87488 0.00000 0.00000 0.00004 0.00004 1.87492 A38 1.73835 0.00000 0.00000 0.00009 0.00009 1.73844 A39 1.56417 0.00000 0.00000 -0.00020 -0.00020 1.56397 A40 1.86721 0.00000 0.00000 0.00002 0.00002 1.86723 A41 2.19889 0.00001 0.00000 0.00002 0.00002 2.19890 A42 2.10159 -0.00001 0.00000 0.00001 0.00001 2.10160 A43 1.90324 0.00001 0.00000 0.00001 0.00001 1.90324 A44 2.35357 -0.00001 0.00000 0.00001 0.00001 2.35358 A45 2.02638 0.00000 0.00000 -0.00002 -0.00002 2.02636 A46 1.90319 0.00001 0.00000 0.00002 0.00002 1.90321 A47 2.35358 -0.00001 0.00000 0.00000 0.00000 2.35358 A48 2.02641 0.00000 0.00000 -0.00002 -0.00002 2.02639 A49 1.88358 -0.00001 0.00000 -0.00001 -0.00001 1.88357 D1 -0.00140 0.00000 0.00000 0.00061 0.00061 -0.00079 D2 2.08699 0.00000 0.00000 0.00062 0.00062 2.08761 D3 -2.03062 0.00000 0.00000 0.00057 0.00057 -2.03005 D4 -2.08963 0.00001 0.00000 0.00050 0.00050 -2.08913 D5 -0.00125 0.00001 0.00000 0.00051 0.00051 -0.00074 D6 2.16432 0.00001 0.00000 0.00046 0.00046 2.16479 D7 2.02800 0.00000 0.00000 0.00055 0.00055 2.02855 D8 -2.16680 0.00000 0.00000 0.00056 0.00056 -2.16624 D9 -0.00123 0.00000 0.00000 0.00052 0.00052 -0.00071 D10 1.22115 0.00000 0.00000 -0.00077 -0.00077 1.22038 D11 -1.53108 -0.00001 0.00000 -0.00060 -0.00060 -1.53167 D12 3.02618 -0.00001 0.00000 -0.00055 -0.00055 3.02563 D13 -2.95555 -0.00001 0.00000 -0.00066 -0.00066 -2.95621 D14 0.57540 -0.00002 0.00000 -0.00048 -0.00048 0.57492 D15 -1.15053 -0.00002 0.00000 -0.00043 -0.00043 -1.15096 D16 -0.79206 0.00000 0.00000 -0.00073 -0.00073 -0.79279 D17 2.73890 -0.00002 0.00000 -0.00055 -0.00055 2.73835 D18 1.01297 -0.00001 0.00000 -0.00051 -0.00051 1.01246 D19 2.95728 0.00000 0.00000 -0.00027 -0.00027 2.95701 D20 -0.57346 0.00001 0.00000 -0.00032 -0.00032 -0.57378 D21 1.15271 0.00000 0.00000 -0.00035 -0.00035 1.15235 D22 -1.21933 0.00000 0.00000 -0.00024 -0.00024 -1.21957 D23 1.53311 0.00001 0.00000 -0.00028 -0.00028 1.53283 D24 -3.02391 0.00000 0.00000 -0.00032 -0.00032 -3.02422 D25 0.79383 0.00000 0.00000 -0.00022 -0.00022 0.79360 D26 -2.73692 0.00001 0.00000 -0.00027 -0.00027 -2.73718 D27 -1.01075 0.00000 0.00000 -0.00030 -0.00030 -1.01105 D28 -0.60054 0.00002 0.00000 0.00019 0.00019 -0.60035 D29 2.71124 0.00000 0.00000 0.00011 0.00011 2.71135 D30 2.94865 0.00001 0.00000 0.00037 0.00037 2.94902 D31 -0.02276 -0.00001 0.00000 0.00030 0.00030 -0.02246 D32 1.19640 0.00001 0.00000 0.00004 0.00004 1.19644 D33 -1.77501 -0.00001 0.00000 -0.00003 -0.00003 -1.77505 D34 1.07034 0.00001 0.00000 0.00000 0.00000 1.07034 D35 -0.87240 0.00001 0.00000 -0.00004 -0.00004 -0.87244 D36 -2.98129 0.00002 0.00000 -0.00003 -0.00003 -2.98132 D37 3.12989 0.00000 0.00000 -0.00004 -0.00004 3.12985 D38 1.18715 0.00000 0.00000 -0.00007 -0.00007 1.18708 D39 -0.92174 0.00001 0.00000 -0.00006 -0.00006 -0.92180 D40 -1.03718 0.00001 0.00000 -0.00006 -0.00006 -1.03724 D41 -2.97992 0.00001 0.00000 -0.00010 -0.00010 -2.98002 D42 1.19438 0.00002 0.00000 -0.00009 -0.00009 1.19429 D43 0.60001 -0.00001 0.00000 0.00002 0.00002 0.60003 D44 -2.71131 0.00000 0.00000 0.00020 0.00020 -2.71111 D45 -2.94890 -0.00001 0.00000 -0.00004 -0.00004 -2.94893 D46 0.02298 0.00001 0.00000 0.00014 0.00014 0.02311 D47 -1.19628 0.00000 0.00000 0.00006 0.00006 -1.19622 D48 1.77560 0.00001 0.00000 0.00023 0.00023 1.77583 D49 -1.07268 0.00000 0.00000 -0.00005 -0.00005 -1.07274 D50 0.87021 0.00000 0.00000 0.00002 0.00002 0.87022 D51 2.97886 -0.00001 0.00000 0.00000 0.00000 2.97885 D52 -3.13199 0.00000 0.00000 -0.00006 -0.00006 -3.13205 D53 -1.18910 0.00000 0.00000 0.00001 0.00001 -1.18909 D54 0.91955 0.00000 0.00000 -0.00001 -0.00001 0.91954 D55 1.03521 -0.00001 0.00000 -0.00011 -0.00011 1.03511 D56 2.97810 0.00000 0.00000 -0.00004 -0.00004 2.97807 D57 -1.19643 -0.00001 0.00000 -0.00005 -0.00005 -1.19649 D58 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D59 2.97205 0.00002 0.00000 0.00011 0.00011 2.97216 D60 -2.97259 -0.00002 0.00000 -0.00014 -0.00014 -2.97273 D61 -0.00051 0.00001 0.00000 -0.00006 -0.00006 -0.00056 D62 0.00109 0.00000 0.00000 0.00010 0.00010 0.00119 D63 -1.85204 -0.00001 0.00000 -0.00002 -0.00002 -1.85207 D64 1.79299 0.00000 0.00000 -0.00012 -0.00012 1.79287 D65 1.85320 0.00000 0.00000 0.00028 0.00028 1.85348 D66 0.00006 -0.00001 0.00000 0.00016 0.00016 0.00022 D67 -2.63809 0.00000 0.00000 0.00006 0.00006 -2.63803 D68 -1.79082 -0.00001 0.00000 0.00011 0.00011 -1.79071 D69 2.63923 -0.00002 0.00000 -0.00002 -0.00002 2.63921 D70 0.00108 -0.00001 0.00000 -0.00012 -0.00012 0.00096 D71 1.93765 0.00001 0.00000 0.00000 0.00000 1.93765 D72 -1.20717 0.00000 0.00000 0.00005 0.00005 -1.20712 D73 -0.01146 0.00002 0.00000 -0.00002 -0.00002 -0.01149 D74 3.12690 0.00001 0.00000 0.00002 0.00002 3.12693 D75 -2.68410 0.00002 0.00000 0.00013 0.00013 -2.68397 D76 0.45426 0.00002 0.00000 0.00018 0.00018 0.45445 D77 -1.93756 -0.00001 0.00000 -0.00033 -0.00033 -1.93789 D78 1.20796 -0.00002 0.00000 -0.00051 -0.00051 1.20745 D79 0.01136 -0.00001 0.00000 -0.00024 -0.00024 0.01112 D80 -3.12631 -0.00002 0.00000 -0.00042 -0.00042 -3.12673 D81 2.68321 -0.00001 0.00000 -0.00015 -0.00015 2.68307 D82 -0.45445 -0.00002 0.00000 -0.00033 -0.00033 -0.45478 D83 -0.01853 0.00002 0.00000 0.00022 0.00022 -0.01830 D84 3.11997 0.00003 0.00000 0.00037 0.00037 3.12033 D85 0.01857 -0.00003 0.00000 -0.00013 -0.00013 0.01844 D86 -3.12048 -0.00002 0.00000 -0.00017 -0.00017 -3.12064 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-8.454156D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1262 -DE/DX = 0.0 ! ! R2 R(1,3) 1.522 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4898 -DE/DX = 0.0 ! ! R4 R(1,21) 1.124 -DE/DX = 0.0 ! ! R5 R(3,4) 1.1262 -DE/DX = 0.0 ! ! R6 R(3,7) 1.4898 -DE/DX = 0.0 ! ! R7 R(3,20) 1.124 -DE/DX = 0.0 ! ! R8 R(5,6) 1.1022 -DE/DX = 0.0 ! ! R9 R(5,10) 1.3944 -DE/DX = 0.0 ! ! R10 R(5,11) 2.1703 -DE/DX = 0.0 ! ! R11 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R12 R(7,9) 1.3944 -DE/DX = 0.0 ! ! R13 R(7,12) 2.1704 -DE/DX = 0.0 ! ! R14 R(9,10) 1.3968 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0995 -DE/DX = 0.0 ! ! R16 R(10,14) 1.0995 -DE/DX = 0.0 ! ! R17 R(11,12) 1.41 -DE/DX = 0.0001 ! ! R18 R(11,16) 1.4884 -DE/DX = -0.0002 ! ! R19 R(11,22) 1.0926 -DE/DX = 0.0 ! ! R20 R(12,15) 1.4885 -DE/DX = -0.0002 ! ! R21 R(12,23) 1.0926 -DE/DX = 0.0 ! ! R22 R(15,17) 1.4096 -DE/DX = 0.0 ! ! R23 R(15,18) 1.2205 -DE/DX = 0.0 ! ! R24 R(16,17) 1.4096 -DE/DX = 0.0 ! ! R25 R(16,19) 1.2205 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.1538 -DE/DX = 0.0 ! ! A2 A(2,1,5) 107.3094 -DE/DX = 0.0 ! ! A3 A(2,1,21) 106.2916 -DE/DX = 0.0 ! ! A4 A(3,1,5) 113.5182 -DE/DX = 0.0 ! ! A5 A(3,1,21) 110.0279 -DE/DX = 0.0 ! ! A6 A(5,1,21) 110.2449 -DE/DX = 0.0 ! ! A7 A(1,3,4) 109.157 -DE/DX = 0.0 ! ! A8 A(1,3,7) 113.5104 -DE/DX = 0.0 ! ! A9 A(1,3,20) 110.0272 -DE/DX = 0.0 ! ! A10 A(4,3,7) 107.3184 -DE/DX = 0.0 ! ! A11 A(4,3,20) 106.2825 -DE/DX = 0.0 ! ! A12 A(7,3,20) 110.2504 -DE/DX = 0.0 ! ! A13 A(1,5,6) 115.8601 -DE/DX = 0.0 ! ! A14 A(1,5,10) 119.6748 -DE/DX = 0.0 ! ! A15 A(1,5,11) 99.8472 -DE/DX = 0.0 ! ! A16 A(6,5,10) 120.4897 -DE/DX = 0.0 ! ! A17 A(6,5,11) 97.5377 -DE/DX = 0.0 ! ! A18 A(10,5,11) 92.7285 -DE/DX = 0.0 ! ! A19 A(3,7,8) 115.8585 -DE/DX = 0.0 ! ! A20 A(3,7,9) 119.6965 -DE/DX = 0.0 ! ! A21 A(3,7,12) 99.7947 -DE/DX = 0.0 ! ! A22 A(8,7,9) 120.4755 -DE/DX = 0.0 ! ! A23 A(8,7,12) 97.5403 -DE/DX = 0.0 ! ! A24 A(9,7,12) 92.7619 -DE/DX = 0.0 ! ! A25 A(7,9,10) 118.1133 -DE/DX = 0.0 ! ! A26 A(7,9,13) 120.7754 -DE/DX = 0.0 ! ! A27 A(10,9,13) 120.3854 -DE/DX = 0.0 ! ! A28 A(5,10,9) 118.107 -DE/DX = 0.0 ! ! A29 A(5,10,14) 120.7729 -DE/DX = 0.0 ! ! A30 A(9,10,14) 120.3902 -DE/DX = 0.0 ! ! A31 A(5,11,12) 107.4552 -DE/DX = 0.0 ! ! A32 A(5,11,16) 99.5329 -DE/DX = 0.0 ! ! A33 A(5,11,22) 89.603 -DE/DX = 0.0 ! ! A34 A(12,11,16) 106.9914 -DE/DX = 0.0 ! ! A35 A(12,11,22) 125.9812 -DE/DX = 0.0 ! ! A36 A(16,11,22) 120.4348 -DE/DX = 0.0 ! ! A37 A(7,12,11) 107.4226 -DE/DX = 0.0 ! ! A38 A(7,12,15) 99.6 -DE/DX = 0.0 ! ! A39 A(7,12,23) 89.6203 -DE/DX = 0.0 ! ! A40 A(11,12,15) 106.9833 -DE/DX = 0.0 ! ! A41 A(11,12,23) 125.987 -DE/DX = 0.0 ! ! A42 A(15,12,23) 120.412 -DE/DX = 0.0 ! ! A43 A(12,15,17) 109.0474 -DE/DX = 0.0 ! ! A44 A(12,15,18) 134.8493 -DE/DX = 0.0 ! ! A45 A(17,15,18) 116.1029 -DE/DX = 0.0 ! ! A46 A(11,16,17) 109.045 -DE/DX = 0.0 ! ! A47 A(11,16,19) 134.8501 -DE/DX = 0.0 ! ! A48 A(17,16,19) 116.1047 -DE/DX = 0.0 ! ! A49 A(15,17,16) 107.9214 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0799 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 119.5758 -DE/DX = 0.0 ! ! D3 D(2,1,3,20) -116.3462 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -119.7271 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) -0.0714 -DE/DX = 0.0 ! ! D6 D(5,1,3,20) 124.0067 -DE/DX = 0.0 ! ! D7 D(21,1,3,4) 116.1957 -DE/DX = 0.0 ! ! D8 D(21,1,3,7) -124.1485 -DE/DX = 0.0 ! ! D9 D(21,1,3,20) -0.0705 -DE/DX = 0.0 ! ! D10 D(2,1,5,6) 69.9669 -DE/DX = 0.0 ! ! D11 D(2,1,5,10) -87.7242 -DE/DX = 0.0 ! ! D12 D(2,1,5,11) 173.3872 -DE/DX = 0.0 ! ! D13 D(3,1,5,6) -169.3407 -DE/DX = 0.0 ! ! D14 D(3,1,5,10) 32.9681 -DE/DX = 0.0 ! ! D15 D(3,1,5,11) -65.9205 -DE/DX = 0.0 ! ! D16 D(21,1,5,6) -45.3815 -DE/DX = 0.0 ! ! D17 D(21,1,5,10) 156.9274 -DE/DX = 0.0 ! ! D18 D(21,1,5,11) 58.0388 -DE/DX = 0.0 ! ! D19 D(1,3,7,8) 169.4397 -DE/DX = 0.0 ! ! D20 D(1,3,7,9) -32.8569 -DE/DX = 0.0 ! ! D21 D(1,3,7,12) 66.0452 -DE/DX = 0.0 ! ! D22 D(4,3,7,8) -69.8626 -DE/DX = 0.0 ! ! D23 D(4,3,7,9) 87.8408 -DE/DX = 0.0 ! ! D24 D(4,3,7,12) -173.2571 -DE/DX = 0.0 ! ! D25 D(20,3,7,8) 45.4829 -DE/DX = 0.0 ! ! D26 D(20,3,7,9) -156.8138 -DE/DX = 0.0 ! ! D27 D(20,3,7,12) -57.9116 -DE/DX = 0.0 ! ! D28 D(1,5,10,9) -34.4083 -DE/DX = 0.0 ! ! D29 D(1,5,10,14) 155.3425 -DE/DX = 0.0 ! ! D30 D(6,5,10,9) 168.9451 -DE/DX = 0.0 ! ! D31 D(6,5,10,14) -1.3041 -DE/DX = 0.0 ! ! D32 D(11,5,10,9) 68.5485 -DE/DX = 0.0 ! ! D33 D(11,5,10,14) -101.7008 -DE/DX = 0.0 ! ! D34 D(1,5,11,12) 61.326 -DE/DX = 0.0 ! ! D35 D(1,5,11,16) -49.9849 -DE/DX = 0.0 ! ! D36 D(1,5,11,22) -170.8153 -DE/DX = 0.0 ! ! D37 D(6,5,11,12) 179.3295 -DE/DX = 0.0 ! ! D38 D(6,5,11,16) 68.0186 -DE/DX = 0.0 ! ! D39 D(6,5,11,22) -52.8119 -DE/DX = 0.0 ! ! D40 D(10,5,11,12) -59.4259 -DE/DX = 0.0 ! ! D41 D(10,5,11,16) -170.7368 -DE/DX = 0.0 ! ! D42 D(10,5,11,22) 68.4328 -DE/DX = 0.0 ! ! D43 D(3,7,9,10) 34.3779 -DE/DX = 0.0 ! ! D44 D(3,7,9,13) -155.3464 -DE/DX = 0.0 ! ! D45 D(8,7,9,10) -168.9594 -DE/DX = 0.0 ! ! D46 D(8,7,9,13) 1.3164 -DE/DX = 0.0 ! ! D47 D(12,7,9,10) -68.5415 -DE/DX = 0.0 ! ! D48 D(12,7,9,13) 101.7342 -DE/DX = 0.0 ! ! D49 D(3,7,12,11) -61.4601 -DE/DX = 0.0 ! ! D50 D(3,7,12,15) 49.8591 -DE/DX = 0.0 ! ! D51 D(3,7,12,23) 170.6759 -DE/DX = 0.0 ! ! D52 D(8,7,12,11) -179.4499 -DE/DX = 0.0 ! ! D53 D(8,7,12,15) -68.1306 -DE/DX = 0.0 ! ! D54 D(8,7,12,23) 52.6861 -DE/DX = 0.0 ! ! D55 D(9,7,12,11) 59.3134 -DE/DX = 0.0 ! ! D56 D(9,7,12,15) 170.6327 -DE/DX = 0.0 ! ! D57 D(9,7,12,23) -68.5505 -DE/DX = 0.0 ! ! D58 D(7,9,10,5) -0.0019 -DE/DX = 0.0 ! ! D59 D(7,9,10,14) 170.2861 -DE/DX = 0.0 ! ! D60 D(13,9,10,5) -170.317 -DE/DX = 0.0 ! ! D61 D(13,9,10,14) -0.029 -DE/DX = 0.0 ! ! D62 D(5,11,12,7) 0.0625 -DE/DX = 0.0 ! ! D63 D(5,11,12,15) -106.1142 -DE/DX = 0.0 ! ! D64 D(5,11,12,23) 102.7308 -DE/DX = 0.0 ! ! D65 D(16,11,12,7) 106.1804 -DE/DX = 0.0 ! ! D66 D(16,11,12,15) 0.0037 -DE/DX = 0.0 ! ! D67 D(16,11,12,23) -151.1513 -DE/DX = 0.0 ! ! D68 D(22,11,12,7) -102.6065 -DE/DX = 0.0 ! ! D69 D(22,11,12,15) 151.2167 -DE/DX = 0.0 ! ! D70 D(22,11,12,23) 0.0618 -DE/DX = 0.0 ! ! D71 D(5,11,16,17) 111.0192 -DE/DX = 0.0 ! ! D72 D(5,11,16,19) -69.1657 -DE/DX = 0.0 ! ! D73 D(12,11,16,17) -0.6568 -DE/DX = 0.0 ! ! D74 D(12,11,16,19) 179.1583 -DE/DX = 0.0 ! ! D75 D(22,11,16,17) -153.7876 -DE/DX = 0.0 ! ! D76 D(22,11,16,19) 26.0275 -DE/DX = 0.0 ! ! D77 D(7,12,15,17) -111.014 -DE/DX = 0.0 ! ! D78 D(7,12,15,18) 69.2109 -DE/DX = 0.0 ! ! D79 D(11,12,15,17) 0.6506 -DE/DX = 0.0 ! ! D80 D(11,12,15,18) -179.1244 -DE/DX = 0.0 ! ! D81 D(23,12,15,17) 153.7368 -DE/DX = 0.0 ! ! D82 D(23,12,15,18) -26.0382 -DE/DX = 0.0 ! ! D83 D(12,15,17,16) -1.0615 -DE/DX = 0.0 ! ! D84 D(18,15,17,16) 178.7609 -DE/DX = 0.0 ! ! D85 D(11,16,17,15) 1.0638 -DE/DX = 0.0 ! ! D86 D(19,16,17,15) -178.7902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070553 -0.441577 -0.444638 2 1 0 -0.217091 -0.661730 -1.539310 3 6 0 0.803807 0.795432 -0.296712 4 1 0 1.083044 1.175078 -1.319520 5 6 0 -1.422789 -0.289754 0.161853 6 1 0 -2.020610 -1.212420 0.240880 7 6 0 0.133835 1.914041 0.423871 8 1 0 0.782733 2.756990 0.712542 9 6 0 -1.242715 2.093732 0.293198 10 6 0 -2.044859 0.958184 0.158202 11 6 0 -0.874364 -0.125689 2.255270 12 6 0 -0.063744 1.019871 2.391587 13 1 0 -1.699008 3.080980 0.454451 14 1 0 -3.139873 1.041056 0.212424 15 6 0 1.332523 0.543464 2.589093 16 6 0 0.021775 -1.308668 2.368768 17 8 0 1.347034 -0.865670 2.554473 18 8 0 2.410288 1.087352 2.768791 19 8 0 -0.141119 -2.517915 2.339354 20 1 0 1.768386 0.526228 0.213693 21 1 0 0.452291 -1.336736 -0.010215 22 1 0 -1.929140 -0.202032 2.529730 23 1 0 -0.380076 1.986351 2.791026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126165 0.000000 3 C 1.522031 2.170162 0.000000 4 H 2.170202 2.261089 1.126162 0.000000 5 C 1.489773 2.118025 2.519055 3.258741 0.000000 6 H 2.206095 2.593263 3.506822 4.215170 1.102246 7 C 2.518933 3.257580 1.489762 2.118131 2.710802 8 H 3.506849 4.214040 2.206071 2.592664 3.801346 9 C 2.888972 3.464471 2.494360 2.975557 2.393885 10 C 2.494120 2.974291 2.889348 3.466191 1.394394 11 C 2.834679 3.888211 3.190193 4.278149 2.170272 12 C 3.190619 4.278230 2.833720 3.887355 2.921273 13 H 3.983546 4.492109 3.471608 3.810413 3.394666 14 H 3.471406 3.809292 3.983988 4.494201 2.173014 15 C 3.484602 4.571379 2.944639 3.967169 3.765300 16 C 2.945441 3.968458 3.484766 4.571515 2.827618 17 O 3.344260 4.387156 3.344191 4.386589 3.705162 18 O 4.338010 5.340613 3.473228 4.299251 4.835807 19 O 3.473726 4.300608 4.338202 5.340798 3.368811 20 H 2.179849 2.902824 1.124009 1.800400 3.294254 21 H 1.124010 1.800510 2.179858 2.901953 2.154461 22 H 3.515480 4.438414 4.056194 5.078032 2.423000 23 H 4.057113 5.078456 3.514825 4.437958 3.630490 6 7 8 9 10 6 H 0.000000 7 C 3.801299 0.000000 8 H 4.882356 1.102252 0.000000 9 C 3.396836 1.394366 2.172142 0.000000 10 C 2.172313 2.393940 3.396802 1.396828 0.000000 11 C 2.559810 2.920786 3.665490 2.985170 2.634869 12 C 3.665786 2.170365 2.559940 2.635600 2.986072 13 H 4.310721 2.173016 2.516072 1.099484 2.171091 14 H 2.516289 3.394699 4.310613 2.171143 1.099483 15 C 4.454293 2.829049 2.953541 3.782369 4.181857 16 C 2.951017 3.765772 4.455526 4.181298 3.781031 17 O 4.100484 3.706496 4.103024 4.536323 4.535801 18 O 5.595725 3.371098 3.108824 4.526124 5.165287 19 O 3.104899 4.836002 5.596842 5.164064 4.523816 20 H 4.168947 2.154520 2.489309 3.395603 3.838033 21 H 2.488723 3.295056 4.170151 3.838387 3.395700 22 H 2.503614 3.628812 4.405931 3.277772 2.642657 23 H 4.407577 2.423377 2.503218 2.644773 3.280304 11 12 13 14 15 11 C 0.000000 12 C 1.409963 0.000000 13 H 3.769047 3.267224 0.000000 14 H 3.266044 3.769850 2.509175 0.000000 15 C 2.330140 1.488467 4.492868 5.089055 0.000000 16 C 1.488417 2.330221 5.088685 4.490773 2.279692 17 O 2.360446 2.360528 5.409668 5.408617 1.409634 18 O 3.538943 2.503532 5.120258 6.110765 1.220526 19 O 2.503490 3.539018 6.109624 5.116897 3.406763 20 H 3.402523 2.888530 4.313647 4.935185 2.415119 21 H 2.891205 3.404195 4.935607 4.313595 3.326614 22 H 1.092570 2.234241 3.890747 2.895004 3.346301 23 H 2.234294 1.092566 2.897823 3.893489 2.248487 16 17 18 19 20 16 C 0.000000 17 O 1.409626 0.000000 18 O 3.406748 2.233996 0.000000 19 O 1.220524 2.234008 4.437573 0.000000 20 H 3.325934 2.755752 2.693590 4.175099 0.000000 21 H 2.417786 2.756827 4.175264 2.695885 2.291915 22 H 2.248693 3.342805 4.533244 2.931992 4.423357 23 H 3.346183 3.342588 2.931693 4.533158 3.659303 21 22 23 21 H 0.000000 22 H 3.661978 0.000000 23 H 4.425234 2.693863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966342 -0.759843 1.439510 2 1 0 1.694311 -1.128490 2.215660 3 6 0 0.965718 0.762187 1.438422 4 1 0 1.692284 1.132598 2.215041 5 6 0 1.370160 -1.355091 0.134889 6 1 0 1.210655 -2.440863 0.031909 7 6 0 1.370696 1.355710 0.133388 8 1 0 1.212032 2.441492 0.029163 9 6 0 2.306826 0.698079 -0.663756 10 6 0 2.306575 -0.698748 -0.663031 11 6 0 -0.291788 -0.704801 -1.100073 12 6 0 -0.292401 0.705162 -1.100053 13 1 0 2.915204 1.253726 -1.391764 14 1 0 2.914354 -1.255449 -1.390735 15 6 0 -1.425508 1.139428 -0.238069 16 6 0 -1.424486 -1.140264 -0.238241 17 8 0 -2.075719 -0.000754 0.276013 18 8 0 -1.888017 2.218123 0.096873 19 8 0 -1.885656 -2.219449 0.096963 20 1 0 -0.045286 1.146926 1.743780 21 1 0 -0.043965 -1.144986 1.746660 22 1 0 0.067405 -1.346540 -1.908071 23 1 0 0.065335 1.347322 -1.908356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200382 0.8808207 0.6754211 ********************************************************************** 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 -- -1.55553 -1.45667 -1.44458 -1.36913 -1.23241 Alpha occ. eigenvalues -- -1.19010 -1.18107 -0.97158 -0.89233 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81033 -0.67969 -0.66426 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59046 -0.58335 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54828 -0.54277 -0.52982 -0.52324 Alpha occ. eigenvalues -- -0.48022 -0.46964 -0.45536 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04043 -0.02012 0.03385 0.05258 0.06310 Alpha virt. eigenvalues -- 0.06698 0.09308 0.10603 0.11564 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13250 0.13834 0.14308 Alpha virt. eigenvalues -- 0.14671 0.14741 0.15449 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151507 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151476 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080883 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861872 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 4.080770 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861937 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149038 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148911 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205072 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205151 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 0.859930 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859934 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677318 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677283 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264537 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263200 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 6.263227 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892526 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892502 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829363 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829361 Mulliken charges: 1 1 C -0.151507 2 H 0.102900 3 C -0.151476 4 H 0.102900 5 C -0.080883 6 H 0.138128 7 C -0.080770 8 H 0.138063 9 C -0.149038 10 C -0.148911 11 C -0.205072 12 C -0.205151 13 H 0.140070 14 H 0.140066 15 C 0.322682 16 C 0.322717 17 O -0.264537 18 O -0.263200 19 O -0.263227 20 H 0.107474 21 H 0.107498 22 H 0.170637 23 H 0.170639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058890 3 C 0.058898 5 C 0.057245 7 C 0.057292 9 C -0.008968 10 C -0.008845 11 C -0.034435 12 C -0.034511 15 C 0.322682 16 C 0.322717 17 O -0.264537 18 O -0.263200 19 O -0.263227 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2707 Y= 0.0018 Z= -1.7781 Tot= 5.5625 N-N= 4.705590982760D+02 E-N=-8.432697070048D+02 KE=-4.715036425779D+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,-0.0705526377,-0.4415771977,-0 .4446383526|H,-0.2170913382,-0.6617304828,-1.5393099349|C,0.8038068544 ,0.7954315736,-0.2967121308|H,1.0830439375,1.1750775775,-1.3195198207| C,-1.4227886834,-0.2897541659,0.1618532561|H,-2.0206095689,-1.21241969 28,0.2408802156|C,0.1338353522,1.914041327,0.4238713342|H,0.7827326521 ,2.7569895213,0.7125424144|C,-1.2427151388,2.093732106,0.2931976618|C, -2.0448586956,0.9581840918,0.1582023793|C,-0.8743638611,-0.1256892562, 2.2552701029|C,-0.0637440545,1.0198713335,2.3915869762|H,-1.6990082838 ,3.080979857,0.4544511344|H,-3.1398728768,1.0410555055,0.2124237275|C, 1.3325229201,0.5434641845,2.5890929841|C,0.0217751257,-1.3086682669,2. 3687675191|O,1.3470343798,-0.8656700897,2.5544728534|O,2.4102883874,1. 0873522014,2.7687913644|O,-0.141118809,-2.5179154765,2.3393535984|H,1. 7683860585,0.526227693,0.2136930918|H,0.4522909155,-1.3367355718,-0.01 0215036|H,-1.9291397421,-0.2020320334,2.5297302503|H,-0.3800757133,1.9 863510516,2.7910264011||Version=EM64W-G09RevD.01|State=1-A|HF=-0.05041 92|RMSD=7.676e-009|RMSF=5.699e-005|Dipole=-1.5686937,1.2190276,-0.9179 037|PG=C01 [X(C10H10O3)]||@ LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS. Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:57:09 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)\Exo product_opt freq TS_5.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0705526377,-0.4415771977,-0.4446383526 H,0,-0.2170913382,-0.6617304828,-1.5393099349 C,0,0.8038068544,0.7954315736,-0.2967121308 H,0,1.0830439375,1.1750775775,-1.3195198207 C,0,-1.4227886834,-0.2897541659,0.1618532561 H,0,-2.0206095689,-1.2124196928,0.2408802156 C,0,0.1338353522,1.914041327,0.4238713342 H,0,0.7827326521,2.7569895213,0.7125424144 C,0,-1.2427151388,2.093732106,0.2931976618 C,0,-2.0448586956,0.9581840918,0.1582023793 C,0,-0.8743638611,-0.1256892562,2.2552701029 C,0,-0.0637440545,1.0198713335,2.3915869762 H,0,-1.6990082838,3.080979857,0.4544511344 H,0,-3.1398728768,1.0410555055,0.2124237275 C,0,1.3325229201,0.5434641845,2.5890929841 C,0,0.0217751257,-1.3086682669,2.3687675191 O,0,1.3470343798,-0.8656700897,2.5544728534 O,0,2.4102883874,1.0873522014,2.7687913644 O,0,-0.141118809,-2.5179154765,2.3393535984 H,0,1.7683860585,0.526227693,0.2136930918 H,0,0.4522909155,-1.3367355718,-0.010215036 H,0,-1.9291397421,-0.2020320334,2.5297302503 H,0,-0.3800757133,1.9863510516,2.7910264011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1262 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.522 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4898 calculate D2E/DX2 analytically ! ! R4 R(1,21) 1.124 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.1262 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(3,20) 1.124 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.1022 calculate D2E/DX2 analytically ! ! R9 R(5,10) 1.3944 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.1703 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.3944 calculate D2E/DX2 analytically ! ! R13 R(7,12) 2.1704 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.3968 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0995 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.41 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.4884 calculate D2E/DX2 analytically ! ! R19 R(11,22) 1.0926 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.4885 calculate D2E/DX2 analytically ! ! R21 R(12,23) 1.0926 calculate D2E/DX2 analytically ! ! R22 R(15,17) 1.4096 calculate D2E/DX2 analytically ! ! R23 R(15,18) 1.2205 calculate D2E/DX2 analytically ! ! R24 R(16,17) 1.4096 calculate D2E/DX2 analytically ! ! R25 R(16,19) 1.2205 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.1538 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 107.3094 calculate D2E/DX2 analytically ! ! A3 A(2,1,21) 106.2916 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 113.5182 calculate D2E/DX2 analytically ! ! A5 A(3,1,21) 110.0279 calculate D2E/DX2 analytically ! ! A6 A(5,1,21) 110.2449 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 109.157 calculate D2E/DX2 analytically ! ! A8 A(1,3,7) 113.5104 calculate D2E/DX2 analytically ! ! A9 A(1,3,20) 110.0272 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 107.3184 calculate D2E/DX2 analytically ! ! A11 A(4,3,20) 106.2825 calculate D2E/DX2 analytically ! ! A12 A(7,3,20) 110.2504 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 115.8601 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 119.6748 calculate D2E/DX2 analytically ! ! A15 A(1,5,11) 99.8472 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 120.4897 calculate D2E/DX2 analytically ! ! A17 A(6,5,11) 97.5377 calculate D2E/DX2 analytically ! ! A18 A(10,5,11) 92.7285 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 115.8585 calculate D2E/DX2 analytically ! ! A20 A(3,7,9) 119.6965 calculate D2E/DX2 analytically ! ! A21 A(3,7,12) 99.7947 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 120.4755 calculate D2E/DX2 analytically ! ! A23 A(8,7,12) 97.5403 calculate D2E/DX2 analytically ! ! A24 A(9,7,12) 92.7619 calculate D2E/DX2 analytically ! ! A25 A(7,9,10) 118.1133 calculate D2E/DX2 analytically ! ! A26 A(7,9,13) 120.7754 calculate D2E/DX2 analytically ! ! A27 A(10,9,13) 120.3854 calculate D2E/DX2 analytically ! ! A28 A(5,10,9) 118.107 calculate D2E/DX2 analytically ! ! A29 A(5,10,14) 120.7729 calculate D2E/DX2 analytically ! ! A30 A(9,10,14) 120.3902 calculate D2E/DX2 analytically ! ! A31 A(5,11,12) 107.4552 calculate D2E/DX2 analytically ! ! A32 A(5,11,16) 99.5329 calculate D2E/DX2 analytically ! ! A33 A(5,11,22) 89.603 calculate D2E/DX2 analytically ! ! A34 A(12,11,16) 106.9914 calculate D2E/DX2 analytically ! ! A35 A(12,11,22) 125.9812 calculate D2E/DX2 analytically ! ! A36 A(16,11,22) 120.4348 calculate D2E/DX2 analytically ! ! A37 A(7,12,11) 107.4226 calculate D2E/DX2 analytically ! ! A38 A(7,12,15) 99.6 calculate D2E/DX2 analytically ! ! A39 A(7,12,23) 89.6203 calculate D2E/DX2 analytically ! ! A40 A(11,12,15) 106.9833 calculate D2E/DX2 analytically ! ! A41 A(11,12,23) 125.987 calculate D2E/DX2 analytically ! ! A42 A(15,12,23) 120.412 calculate D2E/DX2 analytically ! ! A43 A(12,15,17) 109.0474 calculate D2E/DX2 analytically ! ! A44 A(12,15,18) 134.8493 calculate D2E/DX2 analytically ! ! A45 A(17,15,18) 116.1029 calculate D2E/DX2 analytically ! ! A46 A(11,16,17) 109.045 calculate D2E/DX2 analytically ! ! A47 A(11,16,19) 134.8501 calculate D2E/DX2 analytically ! ! A48 A(17,16,19) 116.1047 calculate D2E/DX2 analytically ! ! A49 A(15,17,16) 107.9214 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0799 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 119.5758 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,20) -116.3462 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -119.7271 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) -0.0714 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,20) 124.0067 calculate D2E/DX2 analytically ! ! D7 D(21,1,3,4) 116.1957 calculate D2E/DX2 analytically ! ! D8 D(21,1,3,7) -124.1485 calculate D2E/DX2 analytically ! ! D9 D(21,1,3,20) -0.0705 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,6) 69.9669 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,10) -87.7242 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,11) 173.3872 calculate D2E/DX2 analytically ! ! D13 D(3,1,5,6) -169.3407 calculate D2E/DX2 analytically ! ! D14 D(3,1,5,10) 32.9681 calculate D2E/DX2 analytically ! ! D15 D(3,1,5,11) -65.9205 calculate D2E/DX2 analytically ! ! D16 D(21,1,5,6) -45.3815 calculate D2E/DX2 analytically ! ! D17 D(21,1,5,10) 156.9274 calculate D2E/DX2 analytically ! ! D18 D(21,1,5,11) 58.0388 calculate D2E/DX2 analytically ! ! D19 D(1,3,7,8) 169.4397 calculate D2E/DX2 analytically ! ! D20 D(1,3,7,9) -32.8569 calculate D2E/DX2 analytically ! ! D21 D(1,3,7,12) 66.0452 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,8) -69.8626 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,9) 87.8408 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,12) -173.2571 calculate D2E/DX2 analytically ! ! D25 D(20,3,7,8) 45.4829 calculate D2E/DX2 analytically ! ! D26 D(20,3,7,9) -156.8138 calculate D2E/DX2 analytically ! ! D27 D(20,3,7,12) -57.9116 calculate D2E/DX2 analytically ! ! D28 D(1,5,10,9) -34.4083 calculate D2E/DX2 analytically ! ! D29 D(1,5,10,14) 155.3425 calculate D2E/DX2 analytically ! ! D30 D(6,5,10,9) 168.9451 calculate D2E/DX2 analytically ! ! D31 D(6,5,10,14) -1.3041 calculate D2E/DX2 analytically ! ! D32 D(11,5,10,9) 68.5485 calculate D2E/DX2 analytically ! ! D33 D(11,5,10,14) -101.7008 calculate D2E/DX2 analytically ! ! D34 D(1,5,11,12) 61.326 calculate D2E/DX2 analytically ! ! D35 D(1,5,11,16) -49.9849 calculate D2E/DX2 analytically ! ! D36 D(1,5,11,22) -170.8153 calculate D2E/DX2 analytically ! ! D37 D(6,5,11,12) 179.3295 calculate D2E/DX2 analytically ! ! D38 D(6,5,11,16) 68.0186 calculate D2E/DX2 analytically ! ! D39 D(6,5,11,22) -52.8119 calculate D2E/DX2 analytically ! ! D40 D(10,5,11,12) -59.4259 calculate D2E/DX2 analytically ! ! D41 D(10,5,11,16) -170.7368 calculate D2E/DX2 analytically ! ! D42 D(10,5,11,22) 68.4328 calculate D2E/DX2 analytically ! ! D43 D(3,7,9,10) 34.3779 calculate D2E/DX2 analytically ! ! D44 D(3,7,9,13) -155.3464 calculate D2E/DX2 analytically ! ! D45 D(8,7,9,10) -168.9594 calculate D2E/DX2 analytically ! ! D46 D(8,7,9,13) 1.3164 calculate D2E/DX2 analytically ! ! D47 D(12,7,9,10) -68.5415 calculate D2E/DX2 analytically ! ! D48 D(12,7,9,13) 101.7342 calculate D2E/DX2 analytically ! ! D49 D(3,7,12,11) -61.4601 calculate D2E/DX2 analytically ! ! D50 D(3,7,12,15) 49.8591 calculate D2E/DX2 analytically ! ! D51 D(3,7,12,23) 170.6759 calculate D2E/DX2 analytically ! ! D52 D(8,7,12,11) -179.4499 calculate D2E/DX2 analytically ! ! D53 D(8,7,12,15) -68.1306 calculate D2E/DX2 analytically ! ! D54 D(8,7,12,23) 52.6861 calculate D2E/DX2 analytically ! ! D55 D(9,7,12,11) 59.3134 calculate D2E/DX2 analytically ! ! D56 D(9,7,12,15) 170.6327 calculate D2E/DX2 analytically ! ! D57 D(9,7,12,23) -68.5505 calculate D2E/DX2 analytically ! ! D58 D(7,9,10,5) -0.0019 calculate D2E/DX2 analytically ! ! D59 D(7,9,10,14) 170.2861 calculate D2E/DX2 analytically ! ! D60 D(13,9,10,5) -170.317 calculate D2E/DX2 analytically ! ! D61 D(13,9,10,14) -0.029 calculate D2E/DX2 analytically ! ! D62 D(5,11,12,7) 0.0625 calculate D2E/DX2 analytically ! ! D63 D(5,11,12,15) -106.1142 calculate D2E/DX2 analytically ! ! D64 D(5,11,12,23) 102.7308 calculate D2E/DX2 analytically ! ! D65 D(16,11,12,7) 106.1804 calculate D2E/DX2 analytically ! ! D66 D(16,11,12,15) 0.0037 calculate D2E/DX2 analytically ! ! D67 D(16,11,12,23) -151.1513 calculate D2E/DX2 analytically ! ! D68 D(22,11,12,7) -102.6065 calculate D2E/DX2 analytically ! ! D69 D(22,11,12,15) 151.2167 calculate D2E/DX2 analytically ! ! D70 D(22,11,12,23) 0.0618 calculate D2E/DX2 analytically ! ! D71 D(5,11,16,17) 111.0192 calculate D2E/DX2 analytically ! ! D72 D(5,11,16,19) -69.1657 calculate D2E/DX2 analytically ! ! D73 D(12,11,16,17) -0.6568 calculate D2E/DX2 analytically ! ! D74 D(12,11,16,19) 179.1583 calculate D2E/DX2 analytically ! ! D75 D(22,11,16,17) -153.7876 calculate D2E/DX2 analytically ! ! D76 D(22,11,16,19) 26.0275 calculate D2E/DX2 analytically ! ! D77 D(7,12,15,17) -111.014 calculate D2E/DX2 analytically ! ! D78 D(7,12,15,18) 69.2109 calculate D2E/DX2 analytically ! ! D79 D(11,12,15,17) 0.6506 calculate D2E/DX2 analytically ! ! D80 D(11,12,15,18) -179.1244 calculate D2E/DX2 analytically ! ! D81 D(23,12,15,17) 153.7368 calculate D2E/DX2 analytically ! ! D82 D(23,12,15,18) -26.0382 calculate D2E/DX2 analytically ! ! D83 D(12,15,17,16) -1.0615 calculate D2E/DX2 analytically ! ! D84 D(18,15,17,16) 178.7609 calculate D2E/DX2 analytically ! ! D85 D(11,16,17,15) 1.0638 calculate D2E/DX2 analytically ! ! D86 D(19,16,17,15) -178.7902 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 -0.070553 -0.441577 -0.444638 2 1 0 -0.217091 -0.661730 -1.539310 3 6 0 0.803807 0.795432 -0.296712 4 1 0 1.083044 1.175078 -1.319520 5 6 0 -1.422789 -0.289754 0.161853 6 1 0 -2.020610 -1.212420 0.240880 7 6 0 0.133835 1.914041 0.423871 8 1 0 0.782733 2.756990 0.712542 9 6 0 -1.242715 2.093732 0.293198 10 6 0 -2.044859 0.958184 0.158202 11 6 0 -0.874364 -0.125689 2.255270 12 6 0 -0.063744 1.019871 2.391587 13 1 0 -1.699008 3.080980 0.454451 14 1 0 -3.139873 1.041056 0.212424 15 6 0 1.332523 0.543464 2.589093 16 6 0 0.021775 -1.308668 2.368768 17 8 0 1.347034 -0.865670 2.554473 18 8 0 2.410288 1.087352 2.768791 19 8 0 -0.141119 -2.517915 2.339354 20 1 0 1.768386 0.526228 0.213693 21 1 0 0.452291 -1.336736 -0.010215 22 1 0 -1.929140 -0.202032 2.529730 23 1 0 -0.380076 1.986351 2.791026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.126165 0.000000 3 C 1.522031 2.170162 0.000000 4 H 2.170202 2.261089 1.126162 0.000000 5 C 1.489773 2.118025 2.519055 3.258741 0.000000 6 H 2.206095 2.593263 3.506822 4.215170 1.102246 7 C 2.518933 3.257580 1.489762 2.118131 2.710802 8 H 3.506849 4.214040 2.206071 2.592664 3.801346 9 C 2.888972 3.464471 2.494360 2.975557 2.393885 10 C 2.494120 2.974291 2.889348 3.466191 1.394394 11 C 2.834679 3.888211 3.190193 4.278149 2.170272 12 C 3.190619 4.278230 2.833720 3.887355 2.921273 13 H 3.983546 4.492109 3.471608 3.810413 3.394666 14 H 3.471406 3.809292 3.983988 4.494201 2.173014 15 C 3.484602 4.571379 2.944639 3.967169 3.765300 16 C 2.945441 3.968458 3.484766 4.571515 2.827618 17 O 3.344260 4.387156 3.344191 4.386589 3.705162 18 O 4.338010 5.340613 3.473228 4.299251 4.835807 19 O 3.473726 4.300608 4.338202 5.340798 3.368811 20 H 2.179849 2.902824 1.124009 1.800400 3.294254 21 H 1.124010 1.800510 2.179858 2.901953 2.154461 22 H 3.515480 4.438414 4.056194 5.078032 2.423000 23 H 4.057113 5.078456 3.514825 4.437958 3.630490 6 7 8 9 10 6 H 0.000000 7 C 3.801299 0.000000 8 H 4.882356 1.102252 0.000000 9 C 3.396836 1.394366 2.172142 0.000000 10 C 2.172313 2.393940 3.396802 1.396828 0.000000 11 C 2.559810 2.920786 3.665490 2.985170 2.634869 12 C 3.665786 2.170365 2.559940 2.635600 2.986072 13 H 4.310721 2.173016 2.516072 1.099484 2.171091 14 H 2.516289 3.394699 4.310613 2.171143 1.099483 15 C 4.454293 2.829049 2.953541 3.782369 4.181857 16 C 2.951017 3.765772 4.455526 4.181298 3.781031 17 O 4.100484 3.706496 4.103024 4.536323 4.535801 18 O 5.595725 3.371098 3.108824 4.526124 5.165287 19 O 3.104899 4.836002 5.596842 5.164064 4.523816 20 H 4.168947 2.154520 2.489309 3.395603 3.838033 21 H 2.488723 3.295056 4.170151 3.838387 3.395700 22 H 2.503614 3.628812 4.405931 3.277772 2.642657 23 H 4.407577 2.423377 2.503218 2.644773 3.280304 11 12 13 14 15 11 C 0.000000 12 C 1.409963 0.000000 13 H 3.769047 3.267224 0.000000 14 H 3.266044 3.769850 2.509175 0.000000 15 C 2.330140 1.488467 4.492868 5.089055 0.000000 16 C 1.488417 2.330221 5.088685 4.490773 2.279692 17 O 2.360446 2.360528 5.409668 5.408617 1.409634 18 O 3.538943 2.503532 5.120258 6.110765 1.220526 19 O 2.503490 3.539018 6.109624 5.116897 3.406763 20 H 3.402523 2.888530 4.313647 4.935185 2.415119 21 H 2.891205 3.404195 4.935607 4.313595 3.326614 22 H 1.092570 2.234241 3.890747 2.895004 3.346301 23 H 2.234294 1.092566 2.897823 3.893489 2.248487 16 17 18 19 20 16 C 0.000000 17 O 1.409626 0.000000 18 O 3.406748 2.233996 0.000000 19 O 1.220524 2.234008 4.437573 0.000000 20 H 3.325934 2.755752 2.693590 4.175099 0.000000 21 H 2.417786 2.756827 4.175264 2.695885 2.291915 22 H 2.248693 3.342805 4.533244 2.931992 4.423357 23 H 3.346183 3.342588 2.931693 4.533158 3.659303 21 22 23 21 H 0.000000 22 H 3.661978 0.000000 23 H 4.425234 2.693863 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966342 -0.759843 1.439510 2 1 0 1.694311 -1.128490 2.215660 3 6 0 0.965718 0.762187 1.438422 4 1 0 1.692284 1.132598 2.215041 5 6 0 1.370160 -1.355091 0.134889 6 1 0 1.210655 -2.440863 0.031909 7 6 0 1.370696 1.355710 0.133388 8 1 0 1.212032 2.441492 0.029163 9 6 0 2.306826 0.698079 -0.663756 10 6 0 2.306575 -0.698748 -0.663031 11 6 0 -0.291788 -0.704801 -1.100073 12 6 0 -0.292401 0.705162 -1.100053 13 1 0 2.915204 1.253726 -1.391764 14 1 0 2.914354 -1.255449 -1.390735 15 6 0 -1.425508 1.139428 -0.238069 16 6 0 -1.424486 -1.140264 -0.238241 17 8 0 -2.075719 -0.000754 0.276013 18 8 0 -1.888017 2.218123 0.096873 19 8 0 -1.885656 -2.219449 0.096963 20 1 0 -0.045286 1.146926 1.743780 21 1 0 -0.043965 -1.144986 1.746660 22 1 0 0.067405 -1.346540 -1.908071 23 1 0 0.065335 1.347322 -1.908356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200382 0.8808207 0.6754211 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 470.5590982760 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)\Exo product_opt freq TS_5.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) = -0.504191647960E-01 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.45D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.02D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.36D-05 Max=1.45D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 9 RMS=4.77D-08 Max=5.30D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.42D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.40D-09 Max=8.85D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55553 -1.45667 -1.44458 -1.36913 -1.23241 Alpha occ. eigenvalues -- -1.19010 -1.18107 -0.97158 -0.89233 -0.86946 Alpha occ. eigenvalues -- -0.83227 -0.81033 -0.67969 -0.66426 -0.65436 Alpha occ. eigenvalues -- -0.64682 -0.63205 -0.59046 -0.58335 -0.57025 Alpha occ. eigenvalues -- -0.55532 -0.54828 -0.54277 -0.52982 -0.52324 Alpha occ. eigenvalues -- -0.48022 -0.46964 -0.45536 -0.45531 -0.44546 Alpha occ. eigenvalues -- -0.43246 -0.42544 -0.36671 -0.34274 Alpha virt. eigenvalues -- -0.04043 -0.02012 0.03385 0.05258 0.06310 Alpha virt. eigenvalues -- 0.06698 0.09308 0.10603 0.11564 0.11891 Alpha virt. eigenvalues -- 0.12347 0.12755 0.13250 0.13834 0.14308 Alpha virt. eigenvalues -- 0.14671 0.14741 0.15449 0.15535 0.15770 Alpha virt. eigenvalues -- 0.15897 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19531 0.22626 0.22977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151507 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.897100 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151476 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.897100 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.080883 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861872 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 4.080770 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861937 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149038 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.148911 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.205072 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205151 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 0.859930 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.859934 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.677318 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677283 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.264537 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.263200 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 6.263227 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.892526 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.892502 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829363 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829361 Mulliken charges: 1 1 C -0.151507 2 H 0.102900 3 C -0.151476 4 H 0.102900 5 C -0.080883 6 H 0.138128 7 C -0.080770 8 H 0.138063 9 C -0.149038 10 C -0.148911 11 C -0.205072 12 C -0.205151 13 H 0.140070 14 H 0.140066 15 C 0.322682 16 C 0.322717 17 O -0.264537 18 O -0.263200 19 O -0.263227 20 H 0.107474 21 H 0.107498 22 H 0.170637 23 H 0.170639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058890 3 C 0.058898 5 C 0.057245 7 C 0.057292 9 C -0.008968 10 C -0.008845 11 C -0.034435 12 C -0.034511 15 C 0.322682 16 C 0.322717 17 O -0.264537 18 O -0.263200 19 O -0.263227 APT charges: 1 1 C -0.063195 2 H 0.058118 3 C -0.063167 4 H 0.058146 5 C -0.119671 6 H 0.098383 7 C -0.119341 8 H 0.098315 9 C -0.157280 10 C -0.156900 11 C -0.135861 12 C -0.136048 13 H 0.140637 14 H 0.140646 15 C 1.155244 16 C 1.155201 17 O -0.819778 18 O -0.718344 19 O -0.718284 20 H 0.057090 21 H 0.057116 22 H 0.094470 23 H 0.094481 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.052039 3 C 0.052069 5 C -0.021287 7 C -0.021026 9 C -0.016643 10 C -0.016254 11 C -0.041391 12 C -0.041566 15 C 1.155244 16 C 1.155201 17 O -0.819778 18 O -0.718344 19 O -0.718284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2707 Y= 0.0018 Z= -1.7781 Tot= 5.5625 N-N= 4.705590982760D+02 E-N=-8.432697069955D+02 KE=-4.715036425800D+01 Exact polarizability: 112.807 -0.019 122.735 -7.074 -0.013 70.266 Approx polarizability: 87.610 -0.028 117.857 -8.112 -0.018 51.676 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -812.0798 -2.2430 -0.3916 -0.0046 0.1355 3.5431 Low frequencies --- 4.2803 60.9151 123.8516 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3302860 16.5149891 8.9852676 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -812.0798 60.9147 123.8515 Red. masses -- 7.0438 4.4906 7.1656 Frc consts -- 2.7369 0.0098 0.0648 IR Inten -- 96.8361 0.5514 0.0433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.05 0.04 0.00 2 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 3 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 4 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 5 6 0.32 -0.07 0.16 -0.09 0.04 0.12 0.15 0.06 0.03 6 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 7 6 0.32 0.07 0.16 0.09 0.04 -0.12 -0.15 0.06 -0.03 8 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 9 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 10 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 11 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 12 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 13 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 14 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 15 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 16 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 17 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 19 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 20 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 21 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 22 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 23 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.2209 167.6704 218.9928 Red. masses -- 8.3771 14.3677 4.4182 Frc consts -- 0.0957 0.2380 0.1248 IR Inten -- 4.1538 0.3567 0.2163 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 -0.04 0.10 2 1 0.26 0.00 0.02 -0.10 0.00 0.00 0.24 0.19 0.11 3 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 -0.04 -0.09 4 1 0.26 0.01 0.02 -0.10 0.00 0.00 -0.24 0.19 -0.11 5 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 -0.11 0.15 6 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.16 -0.10 0.16 7 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 -0.11 -0.15 8 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 -0.10 -0.16 9 6 0.10 0.00 -0.05 -0.05 0.00 0.03 -0.09 -0.09 -0.07 10 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 -0.09 0.06 11 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 0.09 0.00 12 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 0.09 0.00 13 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 -0.09 -0.10 14 1 0.04 0.00 -0.10 -0.03 0.00 0.05 0.12 -0.09 0.10 15 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 0.07 0.03 16 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 0.07 -0.03 17 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 0.04 0.00 18 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 -0.04 0.05 0.08 19 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 0.04 0.05 -0.08 20 1 0.24 -0.01 0.05 -0.10 0.00 0.01 -0.22 -0.20 -0.15 21 1 0.24 0.01 0.05 -0.10 0.00 0.00 0.22 -0.20 0.16 22 1 0.04 0.01 0.20 -0.05 0.00 -0.10 0.15 0.09 0.07 23 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 -0.15 0.09 -0.07 7 8 9 A A A Frequencies -- 234.6937 257.7543 359.4435 Red. masses -- 3.8317 1.9134 3.0063 Frc consts -- 0.1243 0.0749 0.2288 IR Inten -- 3.3454 0.1331 2.8545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 0.04 0.03 0.14 0.00 0.05 2 1 -0.23 0.01 -0.05 0.40 0.20 -0.14 0.33 -0.01 -0.12 3 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 4 1 -0.22 -0.01 -0.06 -0.41 0.20 0.14 0.33 0.01 -0.12 5 6 0.07 0.00 -0.09 -0.09 0.03 -0.03 -0.10 0.03 -0.04 6 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 7 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 8 1 0.09 0.00 -0.14 0.15 0.03 0.02 -0.23 -0.06 -0.12 9 6 0.22 0.00 0.08 0.07 -0.02 0.06 0.08 0.00 0.12 10 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 11 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 12 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.13 13 1 0.38 0.00 0.22 0.16 -0.03 0.13 0.20 0.01 0.24 14 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 0.00 0.24 15 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 16 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 17 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 18 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 19 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 20 1 -0.15 0.01 -0.26 -0.27 -0.11 -0.29 0.20 0.00 0.24 21 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 22 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 23 1 -0.05 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.5847 446.5085 500.8493 Red. masses -- 10.9873 7.0545 2.1236 Frc consts -- 0.9876 0.8287 0.3139 IR Inten -- 19.5458 0.0260 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 2 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 3 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 4 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 5 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 6 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 7 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 8 1 0.12 0.03 0.10 0.01 -0.01 0.05 -0.10 -0.03 -0.08 9 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 10 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 11 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 12 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 13 1 -0.15 0.00 -0.14 -0.14 -0.04 -0.18 0.42 0.06 0.40 14 1 -0.15 0.00 -0.14 0.14 -0.04 0.18 -0.42 0.06 -0.40 15 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 16 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 17 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 18 8 -0.30 -0.28 0.25 -0.03 -0.01 0.15 -0.02 -0.01 0.03 19 8 -0.30 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 20 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 21 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 22 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 23 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 13 14 15 A A A Frequencies -- 554.8741 581.9232 601.5745 Red. masses -- 6.2285 5.5731 5.5628 Frc consts -- 1.1299 1.1119 1.1861 IR Inten -- 17.4796 0.4734 1.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.05 0.05 0.21 -0.21 -0.05 0.03 0.18 2 1 0.05 0.05 -0.07 0.00 0.14 -0.19 -0.22 -0.13 0.24 3 6 -0.02 0.05 0.05 -0.05 0.21 0.21 -0.05 -0.02 0.18 4 1 -0.05 0.05 0.07 0.01 0.14 0.19 -0.22 0.13 0.24 5 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 0.04 0.31 0.04 6 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 0.03 0.30 0.06 7 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 0.03 -0.31 0.04 8 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 0.03 -0.30 0.06 9 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 0.14 -0.02 -0.16 10 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 0.14 0.02 -0.16 11 6 -0.19 -0.14 0.01 0.05 0.01 0.02 -0.04 -0.01 -0.04 12 6 0.19 -0.14 -0.01 -0.05 0.01 -0.02 -0.04 0.01 -0.04 13 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 -0.03 0.19 -0.13 14 1 0.15 0.00 0.08 0.19 -0.03 -0.21 -0.03 -0.19 -0.13 15 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 -0.09 0.00 -0.09 16 6 -0.23 0.13 0.06 0.07 -0.01 0.03 -0.09 0.00 -0.09 17 8 0.00 0.20 0.00 0.00 -0.02 0.00 0.02 0.00 0.07 18 8 -0.18 -0.10 0.10 0.02 0.02 0.00 0.02 0.01 0.02 19 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 0.02 -0.01 0.02 20 1 -0.03 0.02 0.04 -0.02 0.19 0.32 -0.12 0.02 -0.08 21 1 0.03 0.02 -0.04 0.02 0.19 -0.32 -0.12 -0.02 -0.08 22 1 -0.35 -0.34 0.10 0.04 0.03 0.00 -0.03 0.00 -0.04 23 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 -0.03 0.00 -0.04 16 17 18 A A A Frequencies -- 674.2408 698.1584 734.7460 Red. masses -- 6.7854 12.1802 6.0730 Frc consts -- 1.8174 3.4979 1.9316 IR Inten -- 9.2233 0.9181 4.8078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.00 0.00 0.01 0.01 0.00 -0.01 2 1 0.05 0.02 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.04 3 6 -0.06 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.01 4 1 0.05 -0.02 -0.04 -0.01 0.00 0.01 -0.04 0.00 0.04 5 6 -0.02 0.13 -0.02 0.01 0.02 0.00 -0.04 0.00 -0.02 6 1 -0.23 0.17 -0.13 0.01 0.02 -0.01 0.12 -0.04 0.10 7 6 -0.02 -0.13 -0.02 0.01 -0.02 0.00 0.04 0.00 0.02 8 1 -0.23 -0.17 -0.13 0.01 -0.02 -0.01 -0.12 -0.04 -0.10 9 6 0.05 0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 10 6 0.05 -0.01 -0.03 0.01 0.00 0.00 -0.01 0.00 -0.01 11 6 -0.05 0.03 -0.09 -0.11 -0.03 0.05 0.23 -0.20 0.07 12 6 -0.05 -0.03 -0.09 -0.11 0.03 0.05 -0.23 -0.20 -0.07 13 1 -0.07 0.06 -0.07 0.02 0.01 0.01 0.03 0.00 0.03 14 1 -0.07 -0.06 -0.07 0.02 -0.01 0.01 -0.03 0.00 -0.03 15 6 0.27 -0.03 0.32 0.06 0.39 0.05 0.09 0.06 0.30 16 6 0.27 0.03 0.32 0.06 -0.39 0.05 -0.09 0.06 -0.30 17 8 -0.13 0.00 -0.16 0.31 0.00 -0.28 0.00 0.03 0.00 18 8 -0.05 -0.05 -0.08 -0.13 0.37 0.07 -0.09 0.11 -0.02 19 8 -0.05 0.05 -0.08 -0.13 -0.37 0.07 0.09 0.11 0.02 20 1 0.02 0.09 0.14 0.00 0.00 0.01 -0.01 -0.01 0.01 21 1 0.02 -0.09 0.14 0.00 0.00 0.01 0.01 -0.01 -0.01 22 1 -0.29 -0.08 -0.11 0.01 0.25 -0.13 0.41 -0.22 0.16 23 1 -0.29 0.08 -0.11 0.01 -0.25 -0.13 -0.42 -0.22 -0.16 19 20 21 A A A Frequencies -- 771.3782 802.4312 819.8200 Red. masses -- 5.8316 1.1457 1.2141 Frc consts -- 2.0444 0.4347 0.4808 IR Inten -- 7.5646 72.1563 0.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 0.02 -0.08 0.00 -0.02 2 1 -0.05 -0.02 0.06 0.06 0.03 -0.03 0.31 0.26 -0.24 3 6 -0.02 -0.01 0.00 -0.01 -0.01 0.02 -0.08 0.00 -0.02 4 1 0.05 -0.02 -0.06 0.06 -0.03 -0.03 0.32 -0.26 -0.24 5 6 0.02 0.03 0.00 0.01 -0.01 0.01 0.01 0.03 0.00 6 1 -0.19 0.06 -0.10 0.40 -0.09 0.26 0.03 0.03 0.01 7 6 -0.02 0.03 0.00 0.01 0.01 0.01 0.01 -0.03 0.00 8 1 0.19 0.06 0.10 0.40 0.09 0.26 0.03 -0.03 0.01 9 6 -0.04 -0.03 0.02 -0.04 -0.01 -0.05 0.01 0.01 -0.01 10 6 0.04 -0.03 -0.02 -0.04 0.01 -0.05 0.01 -0.01 -0.01 11 6 0.02 0.24 0.23 -0.02 -0.01 -0.03 0.01 0.01 0.02 12 6 -0.02 0.24 -0.23 -0.02 0.01 -0.03 0.01 -0.01 0.02 13 1 0.01 -0.01 0.07 0.33 0.06 0.32 -0.05 0.03 -0.05 14 1 -0.01 -0.01 -0.07 0.33 -0.06 0.32 -0.05 -0.02 -0.05 15 6 0.25 -0.05 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 16 6 -0.25 -0.05 -0.08 0.01 0.00 0.01 -0.01 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 0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.01 -0.03 0.10 0.03 0.04 0.08 0.15 0.27 0.31 21 1 -0.01 -0.03 -0.10 0.03 -0.04 0.08 0.15 -0.27 0.31 22 1 0.23 0.22 0.34 -0.14 0.00 -0.09 0.22 -0.04 0.16 23 1 -0.24 0.22 -0.34 -0.14 0.00 -0.09 0.22 0.04 0.16 22 23 24 A A A Frequencies -- 877.6048 892.0498 971.1362 Red. masses -- 1.5097 1.1530 1.4850 Frc consts -- 0.6851 0.5406 0.8251 IR Inten -- 1.2876 13.6096 1.0308 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 -0.02 0.02 -0.07 2 1 0.13 0.03 -0.19 0.06 0.08 -0.02 0.11 0.00 -0.18 3 6 0.03 0.02 0.06 -0.02 0.01 0.00 0.02 0.02 0.07 4 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 -0.11 0.00 0.19 5 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 0.01 -0.05 0.01 6 1 0.51 -0.18 0.28 0.24 -0.06 0.09 -0.18 0.00 -0.15 7 6 0.03 -0.08 0.01 0.01 0.02 0.01 -0.01 -0.05 -0.01 8 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 0.17 -0.01 0.14 9 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 0.03 -0.09 10 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 0.03 0.09 11 6 0.00 0.04 0.02 0.00 -0.02 -0.01 -0.06 0.01 -0.02 12 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.06 0.01 0.02 13 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 0.25 0.03 0.13 14 1 0.05 0.01 0.15 -0.29 0.06 -0.28 -0.25 0.03 -0.13 15 6 0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 16 6 -0.02 0.00 0.00 -0.02 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 0.00 0.00 18 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 19 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 20 1 -0.03 0.03 -0.11 0.04 0.08 0.07 -0.02 0.02 -0.05 21 1 0.03 0.03 0.11 0.04 -0.08 0.07 0.02 0.02 0.05 22 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 0.40 -0.16 0.32 23 1 0.02 0.07 0.01 -0.39 -0.09 -0.28 -0.41 -0.16 -0.33 25 26 27 A A A Frequencies -- 976.8244 984.8710 996.9235 Red. masses -- 1.3221 1.4595 2.0541 Frc consts -- 0.7433 0.8341 1.2028 IR Inten -- 0.0564 2.7305 0.1053 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 0.00 0.00 -0.06 -0.05 0.03 2 1 -0.03 -0.15 -0.07 0.03 0.01 -0.04 0.08 -0.14 -0.13 3 6 0.03 -0.03 -0.03 0.01 0.00 0.00 0.06 -0.05 -0.03 4 1 -0.03 0.15 -0.06 -0.03 0.00 0.04 -0.08 -0.14 0.13 5 6 -0.07 0.04 -0.03 -0.01 0.01 -0.01 -0.02 0.14 -0.01 6 1 0.37 -0.06 0.27 0.15 -0.03 0.07 0.34 0.05 0.29 7 6 -0.07 -0.04 -0.03 0.01 0.01 0.01 0.02 0.14 0.01 8 1 0.37 0.05 0.28 -0.15 -0.03 -0.07 -0.34 0.05 -0.28 9 6 0.02 0.00 0.05 -0.10 -0.01 -0.09 -0.07 -0.07 0.07 10 6 0.02 0.01 0.05 0.10 -0.01 0.09 0.07 -0.07 -0.07 11 6 -0.01 0.00 -0.03 0.04 0.00 0.01 -0.05 0.01 -0.04 12 6 -0.01 0.00 -0.03 -0.04 0.00 -0.01 0.05 0.01 0.04 13 1 -0.20 0.00 -0.13 0.41 0.04 0.39 0.01 -0.11 0.11 14 1 -0.21 0.00 -0.14 -0.41 0.04 -0.39 -0.02 -0.11 -0.11 15 6 0.01 0.00 0.02 0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.01 17 8 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 19 8 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 1 -0.04 -0.17 -0.05 0.00 0.00 -0.04 -0.02 -0.11 -0.18 21 1 -0.04 0.17 -0.05 0.00 0.00 0.04 0.02 -0.11 0.18 22 1 0.26 -0.17 0.23 -0.24 0.13 -0.22 0.29 -0.11 0.22 23 1 0.26 0.17 0.23 0.24 0.13 0.22 -0.28 -0.11 -0.22 28 29 30 A A A Frequencies -- 1059.1034 1063.9536 1068.7359 Red. masses -- 1.6390 2.0730 2.1179 Frc consts -- 1.0832 1.3826 1.4252 IR Inten -- 0.0434 1.9118 18.9683 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 2 1 -0.20 -0.04 0.24 0.04 0.18 -0.08 0.04 0.03 -0.02 3 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 4 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.04 0.04 0.02 5 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 6 1 0.16 -0.03 0.17 -0.31 0.08 0.41 -0.06 0.00 -0.06 7 6 0.06 0.03 0.03 0.01 -0.07 0.07 -0.01 -0.02 0.00 8 1 -0.17 -0.03 -0.16 -0.30 -0.08 0.41 0.06 0.00 0.06 9 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.03 10 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.03 11 6 0.00 0.00 -0.04 -0.01 0.01 0.04 0.08 -0.03 -0.08 12 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 13 1 0.13 -0.15 -0.06 -0.06 0.16 0.09 -0.08 0.08 0.02 14 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 15 6 0.00 0.00 -0.03 0.00 -0.01 -0.01 0.03 -0.03 -0.05 16 6 0.00 0.00 0.03 0.00 0.01 -0.01 -0.03 -0.03 0.05 17 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 18 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 19 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 20 1 -0.01 -0.11 0.45 0.01 -0.17 -0.08 0.01 0.07 -0.14 21 1 0.01 -0.11 -0.45 0.01 0.18 -0.07 -0.01 0.07 0.14 22 1 0.23 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 23 1 -0.23 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.8912 1099.2038 1101.8721 Red. masses -- 1.1964 4.7352 1.6992 Frc consts -- 0.8466 3.3709 1.2155 IR Inten -- 3.0377 3.0376 9.3486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 0.02 -0.01 0.02 0.01 0.10 2 1 0.01 -0.11 -0.05 0.00 0.09 0.03 -0.12 0.17 0.27 3 6 0.00 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.01 -0.10 4 1 0.01 0.11 -0.05 0.00 -0.09 0.03 0.12 0.17 -0.27 5 6 -0.01 0.01 -0.02 0.01 -0.01 0.02 -0.06 -0.08 -0.08 6 1 0.13 -0.01 -0.04 -0.14 0.00 0.08 0.15 -0.11 -0.02 7 6 -0.01 -0.01 -0.02 0.01 0.01 0.02 0.06 -0.08 0.08 8 1 0.13 0.01 -0.04 -0.14 0.00 0.08 -0.15 -0.11 0.02 9 6 0.00 0.00 0.01 0.00 0.00 -0.02 -0.05 0.00 0.01 10 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.05 0.00 -0.01 11 6 -0.06 0.03 0.04 0.22 -0.01 -0.19 -0.04 0.02 -0.01 12 6 -0.06 -0.03 0.04 0.22 0.01 -0.19 0.04 0.02 0.01 13 1 -0.01 0.00 -0.01 0.01 0.03 0.02 -0.15 0.36 0.20 14 1 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.15 0.36 -0.20 15 6 0.03 0.00 0.00 -0.01 0.07 0.04 0.00 0.01 0.00 16 6 0.03 0.00 0.00 -0.01 -0.07 0.04 0.00 0.01 0.00 17 8 -0.01 0.00 0.00 -0.23 0.00 0.17 0.00 -0.03 0.00 18 8 0.01 -0.03 -0.01 -0.06 0.12 0.04 0.00 0.01 0.00 19 8 0.01 0.03 -0.01 -0.06 -0.12 0.04 0.00 0.01 0.00 20 1 -0.02 -0.03 0.03 0.01 0.00 0.00 0.07 0.26 -0.12 21 1 -0.02 0.03 0.03 0.01 0.00 0.00 -0.07 0.26 0.12 22 1 0.31 0.56 -0.22 0.37 0.26 -0.34 0.11 -0.09 0.14 23 1 0.31 -0.56 -0.22 0.37 -0.26 -0.34 -0.12 -0.09 -0.14 34 35 36 A A A Frequencies -- 1160.5995 1167.4979 1182.3488 Red. masses -- 1.1601 1.1565 1.2245 Frc consts -- 0.9207 0.9288 1.0086 IR Inten -- 1.3544 3.2326 0.6757 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 2 1 -0.09 0.38 0.29 -0.02 0.51 0.18 0.05 -0.10 -0.12 3 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 4 1 -0.09 -0.39 0.29 0.01 0.51 -0.17 0.05 0.10 -0.12 5 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 6 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.39 7 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 8 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.06 -0.38 9 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 10 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 11 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 12 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 13 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 14 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 15 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 1 0.09 0.35 -0.30 -0.07 -0.41 0.07 -0.02 -0.08 -0.01 21 1 0.09 -0.35 -0.29 0.07 -0.42 -0.08 -0.02 0.08 -0.01 22 1 0.09 0.03 0.01 0.03 0.00 0.01 -0.08 -0.03 -0.02 23 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 37 38 39 A A A Frequencies -- 1198.6504 1203.1200 1208.2040 Red. masses -- 1.4833 1.5020 2.0204 Frc consts -- 1.2556 1.2809 1.7377 IR Inten -- 92.8202 0.8579 161.9717 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 3 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 4 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 5 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 6 1 0.31 0.01 -0.47 -0.11 -0.10 0.22 -0.25 -0.01 0.42 7 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 8 1 -0.31 0.01 0.47 -0.11 0.10 0.22 0.25 -0.02 -0.42 9 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 10 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 11 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 12 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 13 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 14 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.25 -0.09 15 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 16 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 17 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 18 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 19 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 20 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 21 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 22 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 23 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7533 1303.5710 1335.8706 Red. masses -- 1.1072 2.6262 1.3206 Frc consts -- 1.0075 2.6293 1.3886 IR Inten -- 3.2035 0.0458 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.01 0.05 0.01 2 1 0.07 -0.36 -0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 3 6 0.00 0.05 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 4 1 0.07 0.36 -0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 5 6 0.01 0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 6 1 -0.12 0.01 0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 7 6 0.01 -0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 8 1 -0.12 -0.01 0.23 0.03 0.00 0.00 -0.20 0.02 0.31 9 6 -0.02 0.01 0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 10 6 -0.02 -0.01 0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 11 6 0.01 0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 12 6 0.01 -0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 13 1 -0.03 0.04 0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 14 1 -0.03 -0.04 0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 15 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 20 1 0.06 0.40 -0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 21 1 0.06 -0.40 -0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 22 1 -0.05 0.00 -0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 23 1 -0.05 0.00 -0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.2318 1401.5150 1409.4770 Red. masses -- 8.1524 1.1166 3.5010 Frc consts -- 9.2969 1.2922 4.0979 IR Inten -- 220.6784 5.3824 1.5368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.01 -0.06 0.03 -0.03 0.29 0.12 2 1 0.11 0.08 -0.05 0.35 0.26 -0.19 0.07 -0.19 -0.18 3 6 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.03 -0.29 0.12 4 1 0.10 -0.08 -0.05 -0.35 0.25 0.18 0.08 0.18 -0.19 5 6 -0.01 0.00 0.01 0.00 0.02 0.02 -0.01 -0.09 -0.04 6 1 -0.01 -0.01 0.02 0.00 0.02 0.01 0.14 -0.07 -0.35 7 6 -0.01 0.00 0.01 0.00 0.02 -0.02 -0.01 0.09 -0.04 8 1 -0.01 0.01 0.02 0.00 0.02 -0.01 0.14 0.07 -0.35 9 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 -0.01 10 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 -0.01 11 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 -0.03 0.06 0.02 -0.04 0.11 -0.01 14 1 0.00 0.00 -0.02 0.03 0.06 -0.02 -0.04 -0.11 -0.01 15 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.26 0.00 0.21 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.06 -0.04 -0.12 0.22 0.24 0.39 0.05 0.27 -0.28 21 1 -0.06 0.04 -0.13 -0.23 0.25 -0.40 0.05 -0.27 -0.27 22 1 -0.23 -0.25 0.20 0.00 0.01 0.00 0.01 -0.01 0.02 23 1 -0.23 0.25 0.20 0.00 0.01 0.00 0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1854 1442.3796 1471.0237 Red. masses -- 1.1216 2.2882 6.0519 Frc consts -- 1.3235 2.8048 7.7158 IR Inten -- 3.2162 2.8736 95.3130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 2 1 0.35 0.25 -0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 3 6 -0.01 0.04 0.05 0.05 0.10 -0.17 0.00 0.01 0.06 4 1 0.36 -0.26 -0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 5 6 0.00 -0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 6 1 0.00 -0.01 0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 7 6 0.00 0.01 0.00 -0.02 -0.07 0.08 0.02 -0.06 -0.18 8 1 0.00 0.01 0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 9 6 0.01 0.01 -0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 10 6 0.01 -0.01 -0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 13 1 0.01 0.00 -0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 14 1 0.01 0.00 -0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 15 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 16 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 17 8 0.01 0.00 -0.01 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 -0.23 -0.24 -0.41 0.02 -0.33 0.32 -0.02 -0.11 0.08 21 1 -0.23 0.23 -0.40 -0.01 -0.33 -0.32 -0.02 0.11 0.08 22 1 0.02 0.01 -0.01 0.02 0.00 0.01 -0.37 0.07 0.07 23 1 0.02 -0.01 -0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.0623 1665.6787 1691.7273 Red. masses -- 4.5780 9.5857 8.3900 Frc consts -- 6.4306 15.6696 14.1472 IR Inten -- 1.8944 14.2347 17.1089 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 0.03 -0.01 -0.08 2 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 0.03 -0.01 -0.04 3 6 0.03 0.03 -0.08 0.00 0.02 0.03 -0.03 -0.01 0.08 4 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 -0.03 -0.01 0.04 5 6 -0.17 -0.01 0.22 0.11 0.12 -0.17 -0.26 -0.13 0.31 6 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 0.04 -0.15 -0.13 7 6 -0.17 0.01 0.22 0.11 -0.12 -0.16 0.26 -0.13 -0.31 8 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 -0.04 -0.15 0.13 9 6 0.09 0.24 -0.08 -0.14 0.44 0.12 -0.25 0.19 0.23 10 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 0.25 0.19 -0.23 11 6 0.01 0.07 0.00 0.01 -0.33 0.03 -0.01 0.00 -0.01 12 6 0.01 -0.07 0.00 0.01 0.33 0.03 0.01 0.01 0.01 13 1 0.26 -0.15 -0.23 0.08 0.02 0.00 0.02 -0.31 0.03 14 1 0.26 0.15 -0.23 0.08 -0.02 0.00 -0.02 -0.31 -0.03 15 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 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 -0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 20 1 0.03 0.12 -0.13 0.01 -0.08 0.11 0.01 -0.05 0.15 21 1 0.03 -0.12 -0.13 0.01 0.08 0.11 -0.01 -0.05 -0.15 22 1 -0.07 0.02 0.01 0.09 -0.05 -0.18 -0.01 0.00 0.00 23 1 -0.07 -0.02 0.01 0.09 0.05 -0.18 0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.5436 2175.9384 2980.7776 Red. masses -- 13.1571 12.8716 1.0869 Frc consts -- 34.1387 35.9067 5.6900 IR Inten -- 632.5787 202.6341 0.0436 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 0.06 0.00 0.02 2 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 0.18 -0.38 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 -0.02 4 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 0.18 0.38 5 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 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 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 -0.03 -0.04 0.03 0.05 -0.01 -0.04 0.00 0.00 0.00 12 6 0.03 -0.04 -0.03 0.05 0.01 -0.04 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.26 0.49 0.19 -0.23 0.53 0.17 0.00 0.00 0.00 16 6 0.26 0.49 -0.19 -0.23 -0.53 0.17 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 -0.11 0.14 -0.31 -0.10 0.00 0.00 0.00 19 8 -0.15 -0.34 0.11 0.14 0.31 -0.10 0.00 0.00 0.00 20 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.40 -0.16 -0.14 21 1 -0.01 0.00 0.01 0.01 -0.01 0.00 -0.40 -0.16 0.14 22 1 0.00 0.02 -0.03 0.02 -0.07 -0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 0.02 0.07 -0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4547 3071.9852 3073.2220 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8140 5.8264 5.8522 IR Inten -- 17.0933 11.7095 4.7063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 0.02 0.02 -0.03 0.01 0.03 -0.03 2 1 0.34 -0.19 0.39 0.30 -0.14 0.30 0.30 -0.14 0.30 3 6 -0.06 0.00 -0.02 0.02 -0.02 -0.03 -0.01 0.03 0.03 4 1 0.34 0.19 0.39 0.29 0.13 0.29 -0.31 -0.14 -0.31 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 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 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 0.38 -0.16 -0.13 -0.50 0.18 0.13 0.50 -0.18 -0.13 21 1 0.38 0.16 -0.14 -0.51 -0.18 0.14 -0.49 -0.17 0.13 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 -- 3165.2036 3166.3723 3186.6768 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4459 IR Inten -- 57.6635 4.6845 32.4835 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 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 6 1 0.10 0.68 0.07 0.11 0.69 0.07 -0.02 -0.11 -0.01 7 6 0.01 -0.06 0.00 -0.01 0.05 0.00 0.00 0.01 0.00 8 1 -0.10 0.69 -0.07 0.10 -0.67 0.07 0.02 -0.11 0.01 9 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.03 0.03 -0.04 10 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 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 -0.06 -0.06 0.07 0.08 0.07 -0.10 -0.39 -0.35 0.46 14 1 0.06 -0.06 -0.07 0.08 -0.08 -0.10 0.39 -0.35 -0.46 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 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 1 0.01 0.00 0.00 0.01 0.00 0.00 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 -- 3196.8769 3224.5601 3230.6628 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6199 6.6850 IR Inten -- 59.2230 46.3445 82.8088 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.02 -0.14 -0.01 0.00 -0.02 0.00 0.00 0.02 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 0.14 -0.01 0.00 -0.01 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 0.38 0.35 -0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 14 1 0.38 -0.35 -0.45 0.00 0.00 0.00 -0.01 0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.01 0.02 0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 23 1 -0.01 -0.02 0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 1479.249752048.931522672.02376 X 1.00000 0.00001 -0.00255 Y -0.00001 1.00000 0.00001 Z 0.00255 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03242 Rotational constants (GHZ): 1.22004 0.88082 0.67542 1 imaginary frequencies ignored. Zero-point vibrational energy 486503.1 (Joules/Mol) 116.27704 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.64 178.19 200.31 241.24 315.08 (Kelvin) 337.67 370.85 517.16 561.96 642.43 720.61 798.34 837.26 865.53 970.08 1004.49 1057.13 1109.84 1154.52 1179.54 1262.68 1283.46 1397.25 1405.43 1417.01 1434.35 1523.81 1530.79 1537.67 1576.74 1581.51 1585.35 1669.84 1679.77 1701.13 1724.59 1731.02 1738.33 1788.04 1875.55 1922.02 2001.67 2016.46 2027.92 2036.13 2075.26 2116.47 2221.56 2396.54 2434.02 3019.33 3130.69 4288.67 4321.30 4419.90 4421.68 4554.02 4555.70 4584.91 4599.59 4639.42 4648.20 Zero-point correction= 0.185299 (Hartree/Particle) Thermal correction to Energy= 0.195300 Thermal correction to Enthalpy= 0.196244 Thermal correction to Gibbs Free Energy= 0.149537 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144881 Sum of electronic and thermal Enthalpies= 0.145825 Sum of electronic and thermal Free Energies= 0.099118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.552 39.242 98.303 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.775 33.280 26.393 Vibration 1 0.597 1.973 4.427 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.815 Vibration 4 0.624 1.882 2.461 Vibration 5 0.647 1.812 1.967 Vibration 6 0.655 1.788 1.843 Vibration 7 0.667 1.750 1.677 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.369 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165120D-68 -68.782200 -158.376869 Total V=0 0.281422D+17 16.449358 37.876046 Vib (Bot) 0.173553D-82 -82.760567 -190.563248 Vib (Bot) 1 0.338967D+01 0.530157 1.220733 Vib (Bot) 2 0.164853D+01 0.217096 0.499882 Vib (Bot) 3 0.146083D+01 0.164600 0.379006 Vib (Bot) 4 0.120283D+01 0.080203 0.184673 Vib (Bot) 5 0.903624D+00 -0.044012 -0.101342 Vib (Bot) 6 0.837477D+00 -0.077027 -0.177362 Vib (Bot) 7 0.754383D+00 -0.122408 -0.281855 Vib (Bot) 8 0.510118D+00 -0.292330 -0.673114 Vib (Bot) 9 0.459455D+00 -0.337757 -0.777715 Vib (Bot) 10 0.385149D+00 -0.414371 -0.954125 Vib (Bot) 11 0.327901D+00 -0.484257 -1.115042 Vib (Bot) 12 0.281501D+00 -0.550521 -1.267621 Vib (Bot) 13 0.261355D+00 -0.582769 -1.341875 Vib (Bot) 14 0.247813D+00 -0.605876 -1.395081 Vib (V=0) 0.295795D+03 2.470991 5.689667 Vib (V=0) 1 0.392635D+01 0.593989 1.367710 Vib (V=0) 2 0.222268D+01 0.346878 0.798715 Vib (V=0) 3 0.204403D+01 0.310487 0.714924 Vib (V=0) 4 0.180261D+01 0.255901 0.589235 Vib (V=0) 5 0.153273D+01 0.185466 0.427052 Vib (V=0) 6 0.147538D+01 0.168904 0.388916 Vib (V=0) 7 0.140504D+01 0.147688 0.340064 Vib (V=0) 8 0.121430D+01 0.084325 0.194165 Vib (V=0) 9 0.117904D+01 0.071529 0.164703 Vib (V=0) 10 0.113114D+01 0.053517 0.123227 Vib (V=0) 11 0.109793D+01 0.040574 0.093426 Vib (V=0) 12 0.107380D+01 0.030922 0.071201 Vib (V=0) 13 0.106419D+01 0.027018 0.062211 Vib (V=0) 14 0.105804D+01 0.024503 0.056420 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101871D+07 6.008051 13.834049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008121 -0.000053529 0.000025574 2 1 0.000000450 -0.000011686 -0.000001558 3 6 0.000005211 0.000024817 0.000004577 4 1 -0.000001968 0.000003293 -0.000002842 5 6 -0.000044236 0.000031445 -0.000099172 6 1 -0.000004059 0.000002638 -0.000005642 7 6 0.000017351 0.000062042 -0.000040091 8 1 0.000004921 -0.000001994 -0.000003977 9 6 -0.000030581 -0.000052290 0.000031762 10 6 0.000037858 0.000020760 0.000089077 11 6 0.000068540 -0.000211029 -0.000002680 12 6 0.000215746 -0.000023166 0.000015216 13 1 0.000013064 0.000008544 -0.000015732 14 1 -0.000001672 -0.000002781 -0.000032330 15 6 -0.000186719 0.000045267 0.000013113 16 6 -0.000085797 0.000163165 -0.000037656 17 8 -0.000020957 0.000007357 0.000084318 18 8 -0.000017552 -0.000005892 -0.000054425 19 8 0.000002336 0.000018024 -0.000029855 20 1 0.000006508 0.000001154 -0.000003496 21 1 0.000003988 0.000002942 0.000016412 22 1 0.000016444 -0.000031132 0.000046223 23 1 0.000009246 0.000002050 0.000003185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215746 RMS 0.000056986 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000208178 RMS 0.000025920 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 --- -0.06890 0.00192 0.00418 0.00812 0.00834 Eigenvalues --- 0.01158 0.01208 0.01268 0.01802 0.01814 Eigenvalues --- 0.02282 0.02496 0.02720 0.03329 0.03390 Eigenvalues --- 0.03488 0.03514 0.03670 0.03788 0.03818 Eigenvalues --- 0.03884 0.04445 0.04966 0.04988 0.06275 Eigenvalues --- 0.06516 0.07151 0.07720 0.07986 0.08412 Eigenvalues --- 0.09240 0.11052 0.11081 0.11586 0.11999 Eigenvalues --- 0.13307 0.14376 0.16815 0.17315 0.25814 Eigenvalues --- 0.30818 0.31429 0.31614 0.32106 0.33598 Eigenvalues --- 0.34294 0.35234 0.35280 0.35698 0.36326 Eigenvalues --- 0.37293 0.38078 0.38857 0.39486 0.40218 Eigenvalues --- 0.40624 0.43471 0.50250 0.53251 0.60940 Eigenvalues --- 0.67507 1.17541 1.18481 Eigenvectors required to have negative eigenvalues: R13 R10 R17 D67 D69 1 0.56842 0.56829 -0.14898 -0.13638 0.13624 R12 R9 R14 D28 D43 1 -0.13097 -0.13097 0.12991 0.11392 -0.11384 Angle between quadratic step and forces= 70.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086286 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12814 0.00000 0.00000 0.00000 0.00000 2.12815 R2 2.87622 0.00004 0.00000 0.00009 0.00009 2.87632 R3 2.81526 0.00000 0.00000 -0.00002 -0.00002 2.81524 R4 2.12407 0.00001 0.00000 0.00002 0.00002 2.12409 R5 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R6 2.81524 0.00000 0.00000 0.00000 0.00000 2.81524 R7 2.12407 0.00000 0.00000 0.00002 0.00002 2.12409 R8 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R9 2.63502 0.00000 0.00000 -0.00003 -0.00003 2.63499 R10 4.10122 0.00003 0.00000 0.00023 0.00023 4.10145 R11 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R12 2.63497 0.00000 0.00000 0.00002 0.00002 2.63499 R13 4.10139 0.00002 0.00000 0.00006 0.00006 4.10146 R14 2.63962 -0.00001 0.00000 -0.00013 -0.00013 2.63950 R15 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R16 2.07772 0.00000 0.00000 0.00001 0.00001 2.07773 R17 2.66444 0.00007 0.00000 0.00028 0.00028 2.66472 R18 2.81270 -0.00020 0.00000 -0.00043 -0.00043 2.81227 R19 2.06466 0.00000 0.00000 0.00002 0.00002 2.06467 R20 2.81279 -0.00021 0.00000 -0.00052 -0.00052 2.81227 R21 2.06465 0.00000 0.00000 0.00002 0.00002 2.06467 R22 2.66382 -0.00002 0.00000 0.00000 0.00000 2.66382 R23 2.30646 -0.00003 0.00000 0.00002 0.00002 2.30648 R24 2.66381 -0.00002 0.00000 0.00001 0.00001 2.66382 R25 2.30646 -0.00002 0.00000 0.00002 0.00002 2.30648 A1 1.90509 -0.00001 0.00000 0.00005 0.00005 1.90514 A2 1.87290 0.00000 0.00000 0.00009 0.00009 1.87300 A3 1.85514 0.00000 0.00000 -0.00011 -0.00011 1.85503 A4 1.98127 0.00000 0.00000 -0.00001 -0.00001 1.98125 A5 1.92035 0.00001 0.00000 -0.00004 -0.00004 1.92031 A6 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A7 1.90515 -0.00001 0.00000 -0.00001 -0.00001 1.90514 A8 1.98113 0.00000 0.00000 0.00012 0.00012 1.98125 A9 1.92034 0.00001 0.00000 -0.00003 -0.00003 1.92031 A10 1.87306 0.00000 0.00000 -0.00006 -0.00006 1.87300 A11 1.85498 0.00000 0.00000 0.00005 0.00005 1.85503 A12 1.92423 0.00000 0.00000 -0.00008 -0.00008 1.92416 A13 2.02214 -0.00001 0.00000 -0.00005 -0.00005 2.02209 A14 2.08872 0.00001 0.00000 0.00035 0.00035 2.08907 A15 1.74266 -0.00001 0.00000 -0.00083 -0.00083 1.74183 A16 2.10294 0.00001 0.00000 -0.00013 -0.00013 2.10281 A17 1.70235 0.00000 0.00000 0.00028 0.00028 1.70263 A18 1.61842 0.00000 0.00000 0.00011 0.00011 1.61852 A19 2.02211 0.00000 0.00000 -0.00002 -0.00002 2.02209 A20 2.08910 0.00000 0.00000 -0.00003 -0.00003 2.08907 A21 1.74175 0.00000 0.00000 0.00009 0.00009 1.74184 A22 2.10269 0.00001 0.00000 0.00012 0.00012 2.10281 A23 1.70240 0.00001 0.00000 0.00024 0.00024 1.70263 A24 1.61900 -0.00001 0.00000 -0.00048 -0.00048 1.61852 A25 2.06147 0.00001 0.00000 0.00005 0.00005 2.06152 A26 2.10793 -0.00002 0.00000 -0.00013 -0.00013 2.10780 A27 2.10112 0.00001 0.00000 0.00017 0.00017 2.10129 A28 2.06136 0.00001 0.00000 0.00016 0.00016 2.06152 A29 2.10788 -0.00001 0.00000 -0.00009 -0.00009 2.10780 A30 2.10121 0.00000 0.00000 0.00008 0.00008 2.10129 A31 1.87545 -0.00002 0.00000 -0.00028 -0.00028 1.87516 A32 1.73718 0.00001 0.00000 0.00098 0.00098 1.73816 A33 1.56387 0.00001 0.00000 0.00036 0.00036 1.56423 A34 1.86735 0.00000 0.00000 -0.00009 -0.00009 1.86726 A35 2.19879 0.00001 0.00000 -0.00001 -0.00001 2.19878 A36 2.10198 -0.00001 0.00000 -0.00043 -0.00043 2.10155 A37 1.87488 0.00000 0.00000 0.00029 0.00029 1.87516 A38 1.73835 0.00000 0.00000 -0.00019 -0.00019 1.73816 A39 1.56417 0.00000 0.00000 0.00006 0.00006 1.56423 A40 1.86721 0.00000 0.00000 0.00005 0.00005 1.86726 A41 2.19889 0.00001 0.00000 -0.00011 -0.00011 2.19878 A42 2.10159 -0.00001 0.00000 -0.00003 -0.00003 2.10155 A43 1.90324 0.00001 0.00000 0.00006 0.00006 1.90330 A44 2.35357 -0.00001 0.00000 0.00001 0.00001 2.35357 A45 2.02638 0.00000 0.00000 -0.00006 -0.00006 2.02631 A46 1.90319 0.00001 0.00000 0.00010 0.00010 1.90330 A47 2.35358 -0.00001 0.00000 -0.00001 -0.00001 2.35357 A48 2.02641 0.00000 0.00000 -0.00009 -0.00009 2.02631 A49 1.88358 -0.00001 0.00000 -0.00007 -0.00007 1.88351 D1 -0.00140 0.00000 0.00000 0.00140 0.00140 0.00000 D2 2.08699 0.00000 0.00000 0.00139 0.00139 2.08838 D3 -2.03062 0.00000 0.00000 0.00136 0.00136 -2.02926 D4 -2.08963 0.00001 0.00000 0.00125 0.00125 -2.08838 D5 -0.00125 0.00001 0.00000 0.00125 0.00125 0.00000 D6 2.16432 0.00001 0.00000 0.00122 0.00122 2.16554 D7 2.02800 0.00000 0.00000 0.00127 0.00127 2.02927 D8 -2.16680 0.00000 0.00000 0.00126 0.00126 -2.16554 D9 -0.00123 0.00000 0.00000 0.00123 0.00123 0.00000 D10 1.22115 0.00000 0.00000 -0.00125 -0.00125 1.21990 D11 -1.53108 -0.00001 0.00000 -0.00167 -0.00167 -1.53275 D12 3.02618 -0.00001 0.00000 -0.00139 -0.00139 3.02479 D13 -2.95555 -0.00001 0.00000 -0.00114 -0.00114 -2.95669 D14 0.57540 -0.00002 0.00000 -0.00156 -0.00156 0.57385 D15 -1.15053 -0.00002 0.00000 -0.00127 -0.00127 -1.15180 D16 -0.79206 0.00000 0.00000 -0.00119 -0.00119 -0.79324 D17 2.73890 -0.00002 0.00000 -0.00161 -0.00161 2.73729 D18 1.01297 -0.00001 0.00000 -0.00132 -0.00132 1.01164 D19 2.95728 0.00000 0.00000 -0.00059 -0.00059 2.95669 D20 -0.57346 0.00001 0.00000 -0.00039 -0.00039 -0.57385 D21 1.15271 0.00000 0.00000 -0.00091 -0.00091 1.15180 D22 -1.21933 0.00000 0.00000 -0.00057 -0.00057 -1.21991 D23 1.53311 0.00001 0.00000 -0.00037 -0.00037 1.53274 D24 -3.02391 0.00000 0.00000 -0.00089 -0.00089 -3.02479 D25 0.79383 0.00000 0.00000 -0.00059 -0.00059 0.79324 D26 -2.73692 0.00001 0.00000 -0.00038 -0.00038 -2.73730 D27 -1.01075 0.00000 0.00000 -0.00090 -0.00090 -1.01165 D28 -0.60054 0.00002 0.00000 0.00086 0.00086 -0.59968 D29 2.71124 0.00000 0.00000 -0.00019 -0.00019 2.71104 D30 2.94865 0.00001 0.00000 0.00039 0.00039 2.94904 D31 -0.02276 -0.00001 0.00000 -0.00066 -0.00066 -0.02342 D32 1.19640 0.00001 0.00000 0.00002 0.00002 1.19642 D33 -1.77501 -0.00001 0.00000 -0.00103 -0.00103 -1.77605 D34 1.07034 0.00001 0.00000 0.00128 0.00128 1.07162 D35 -0.87240 0.00001 0.00000 0.00107 0.00107 -0.87133 D36 -2.98129 0.00002 0.00000 0.00135 0.00135 -2.97994 D37 3.12989 0.00000 0.00000 0.00110 0.00110 3.13099 D38 1.18715 0.00000 0.00000 0.00089 0.00089 1.18804 D39 -0.92174 0.00001 0.00000 0.00117 0.00117 -0.92057 D40 -1.03718 0.00001 0.00000 0.00103 0.00103 -1.03615 D41 -2.97992 0.00001 0.00000 0.00081 0.00081 -2.97910 D42 1.19438 0.00002 0.00000 0.00109 0.00109 1.19547 D43 0.60001 -0.00001 0.00000 -0.00033 -0.00033 0.59968 D44 -2.71131 0.00000 0.00000 0.00026 0.00026 -2.71104 D45 -2.94890 -0.00001 0.00000 -0.00015 -0.00015 -2.94904 D46 0.02298 0.00001 0.00000 0.00045 0.00045 0.02342 D47 -1.19628 0.00000 0.00000 -0.00014 -0.00014 -1.19642 D48 1.77560 0.00001 0.00000 0.00045 0.00045 1.77605 D49 -1.07268 0.00000 0.00000 0.00106 0.00107 -1.07162 D50 0.87021 0.00000 0.00000 0.00113 0.00113 0.87134 D51 2.97886 -0.00001 0.00000 0.00109 0.00109 2.97995 D52 -3.13199 0.00000 0.00000 0.00100 0.00100 -3.13099 D53 -1.18910 0.00000 0.00000 0.00107 0.00107 -1.18803 D54 0.91955 0.00000 0.00000 0.00103 0.00103 0.92058 D55 1.03521 -0.00001 0.00000 0.00094 0.00094 1.03615 D56 2.97810 0.00000 0.00000 0.00100 0.00100 2.97911 D57 -1.19643 -0.00001 0.00000 0.00097 0.00097 -1.19547 D58 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D59 2.97205 0.00002 0.00000 0.00107 0.00107 2.97312 D60 -2.97259 -0.00002 0.00000 -0.00053 -0.00053 -2.97312 D61 -0.00051 0.00001 0.00000 0.00051 0.00051 0.00000 D62 0.00109 0.00000 0.00000 -0.00109 -0.00109 0.00000 D63 -1.85204 -0.00001 0.00000 -0.00101 -0.00101 -1.85306 D64 1.79299 0.00000 0.00000 -0.00084 -0.00084 1.79215 D65 1.85320 0.00000 0.00000 -0.00014 -0.00014 1.85306 D66 0.00006 -0.00001 0.00000 -0.00006 -0.00006 0.00000 D67 -2.63809 0.00000 0.00000 0.00011 0.00011 -2.63797 D68 -1.79082 -0.00001 0.00000 -0.00134 -0.00134 -1.79216 D69 2.63923 -0.00002 0.00000 -0.00126 -0.00126 2.63797 D70 0.00108 -0.00001 0.00000 -0.00108 -0.00108 0.00000 D71 1.93765 0.00001 0.00000 0.00159 0.00159 1.93924 D72 -1.20717 0.00000 0.00000 0.00190 0.00190 -1.20527 D73 -0.01146 0.00002 0.00000 0.00154 0.00154 -0.00992 D74 3.12690 0.00001 0.00000 0.00185 0.00185 3.12875 D75 -2.68410 0.00002 0.00000 0.00251 0.00251 -2.68159 D76 0.45426 0.00002 0.00000 0.00282 0.00282 0.45709 D77 -1.93756 -0.00001 0.00000 -0.00168 -0.00168 -1.93924 D78 1.20796 -0.00002 0.00000 -0.00269 -0.00269 1.20527 D79 0.01136 -0.00001 0.00000 -0.00143 -0.00143 0.00992 D80 -3.12631 -0.00002 0.00000 -0.00244 -0.00244 -3.12875 D81 2.68321 -0.00001 0.00000 -0.00163 -0.00163 2.68159 D82 -0.45445 -0.00002 0.00000 -0.00263 -0.00263 -0.45708 D83 -0.01853 0.00002 0.00000 0.00240 0.00240 -0.01613 D84 3.11997 0.00003 0.00000 0.00319 0.00319 3.12315 D85 0.01857 -0.00003 0.00000 -0.00243 -0.00243 0.01613 D86 -3.12048 -0.00002 0.00000 -0.00268 -0.00268 -3.12316 Item Value Threshold Converged? 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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 14:57:15 2015.