Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11244. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt t s exo am1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq ram1 scrf=check guess=tcheck geom=conne ctivity genchk ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,40=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=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=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=1,13=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=700000,70=5,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.27962 -1.28756 0.06444 H -1.30723 -2.40526 0.04968 C -2.41586 -0.73873 -0.60835 H -3.20652 -1.38259 -1.00236 C -2.3748 0.82193 -0.58713 H -3.16525 1.4663 -0.98071 C -1.24358 1.30312 -0.00543 H -1.27095 2.42084 -0.01932 C -1.10419 0.79479 1.45603 H -0.16844 1.1855 1.93312 H -1.97239 1.18352 2.04566 C -1.10425 -0.73062 1.45552 H -0.16834 -1.12175 1.93196 H -1.97228 -1.1197 2.04516 C 0.1643 0.74237 -0.87586 H 0.1328 1.14938 -1.91987 C 0.24059 -0.7745 -0.92624 H 0.20924 -1.18109 -1.97041 C 1.48787 1.11045 -0.24691 C 1.48749 -1.17557 -0.24703 O 2.02643 2.17605 0.00324 O 2.02559 -2.24136 0.00326 O 2.22298 -0.0327 0.08255 Add virtual bond connecting atoms C15 and C7 Dist= 3.30D+00. Add virtual bond connecting atoms C17 and C1 Dist= 3.56D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1181 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.43 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5087 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.8857 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0931 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.5613 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0931 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.36 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1181 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.5536 calculate D2E/DX2 analytically ! ! R11 R(7,15) 1.7476 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1207 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1192 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5254 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1207 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1192 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.121 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.5196 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.5109 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.121 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4755 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2199 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.3985 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2199 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.3985 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.9655 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 112.5858 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 106.5561 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 112.6123 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 106.7964 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 106.8746 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 121.2143 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 110.8756 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 127.782 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 124.424 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 112.4172 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 123.1546 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 109.148 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 111.175 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 110.0911 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 109.9353 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 109.5284 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 106.9334 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 111.1806 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 108.2003 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 109.0792 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 107.5997 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.4155 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 110.3336 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 111.6837 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 111.1148 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 105.5037 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.4161 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 110.335 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 107.6021 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 108.949 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 112.1628 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 114.8476 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 109.4481 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 108.8959 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 102.2978 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 102.3392 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 111.601 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 111.4381 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 113.0503 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 107.3673 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 110.7228 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 133.2275 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 111.0637 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 115.7005 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 134.8068 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.3178 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 115.7 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 109.6362 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 3.8385 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9705 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -123.4006 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 52.7904 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 119.5867 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -64.2224 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) -178.5816 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 57.6412 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -58.6881 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -52.2076 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -175.9847 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 67.686 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 64.7587 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -59.0185 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -175.3478 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) 178.5542 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 57.377 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -66.9792 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 59.8917 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -61.2855 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) 174.3582 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -60.8563 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 177.9665 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) 53.6103 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) -175.8954 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 3.3798 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) -0.0177 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) 179.2575 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) -179.9949 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -58.5578 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 59.7545 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -0.7091 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 120.7281 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -120.9596 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 179.6061 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -62.4408 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 57.61 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -59.418 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 58.535 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) 178.5858 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 59.406 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 177.3591 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -62.5902 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 62.8874 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -58.4426 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) -174.6789 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) -57.1332 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) -178.4632 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) 65.3006 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -176.221 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 62.449 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) -53.7872 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -1.7365 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 122.4337 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -118.7458 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.1936 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0234 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 118.7971 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 116.9902 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -118.8396 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0191 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) -1.4089 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) 118.7649 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) -118.8235 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) -122.4518 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) -2.278 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 120.1336 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) 122.1767 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -117.6495 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) 4.7621 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -61.5921 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) 119.5311 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 60.8703 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -118.0065 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 176.643 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -2.2338 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) 67.9927 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) -117.208 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) 179.2991 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) -5.9016 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) -56.8563 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 117.943 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) -1.3279 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) 179.5803 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) 4.5265 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) -179.5663 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279615 -1.287560 0.064442 2 1 0 -1.307233 -2.405262 0.049678 3 6 0 -2.415855 -0.738735 -0.608351 4 1 0 -3.206516 -1.382592 -1.002364 5 6 0 -2.374801 0.821927 -0.587135 6 1 0 -3.165251 1.466302 -0.980715 7 6 0 -1.243578 1.303123 -0.005426 8 1 0 -1.270951 2.420844 -0.019320 9 6 0 -1.104187 0.794788 1.456033 10 1 0 -0.168442 1.185503 1.933120 11 1 0 -1.972391 1.183523 2.045657 12 6 0 -1.104252 -0.730619 1.455517 13 1 0 -0.168338 -1.121753 1.931962 14 1 0 -1.972280 -1.119702 2.045158 15 6 0 0.164300 0.742374 -0.875858 16 1 0 0.132799 1.149382 -1.919869 17 6 0 0.240590 -0.774501 -0.926245 18 1 0 0.209235 -1.181095 -1.970408 19 6 0 1.487873 1.110451 -0.246909 20 6 0 1.487493 -1.175566 -0.247026 21 8 0 2.026430 2.176048 0.003240 22 8 0 2.025589 -2.241364 0.003262 23 8 0 2.222985 -0.032702 0.082554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.118141 0.000000 3 C 1.430000 2.106978 0.000000 4 H 2.204552 2.399984 1.093134 0.000000 5 C 2.464533 3.458321 1.561346 2.392502 0.000000 6 H 3.497389 4.416214 2.358482 2.849275 1.093131 7 C 2.591875 3.709341 2.430418 3.472761 1.360000 8 H 3.709360 4.826736 3.411847 4.379373 2.024212 9 C 2.510673 3.501341 2.886840 3.899293 2.406186 10 H 3.292827 4.211627 3.900337 4.943892 3.369257 11 H 3.242130 4.160018 3.306885 4.171144 2.687801 12 C 1.508650 2.195909 2.445387 3.299357 2.863061 13 H 2.179464 2.547052 3.413389 4.231883 3.871978 14 H 2.105041 2.465136 2.717168 3.298460 3.295589 15 C 2.662646 3.595781 2.987046 3.986713 2.556702 16 H 3.445444 4.311415 3.432302 4.289957 2.858577 17 C 1.885660 2.451034 2.675638 3.501159 3.082831 18 H 2.523613 2.806957 2.990315 3.555990 3.550040 19 C 3.675104 4.501202 4.334653 5.368730 3.888348 20 C 2.786834 3.067683 3.944300 4.758899 4.361533 21 O 4.788555 5.666028 5.348261 6.407720 4.642523 22 O 3.440619 3.337173 4.728466 5.396638 5.394048 23 O 3.720646 4.253535 4.742855 5.699011 4.724247 6 7 8 9 10 6 H 0.000000 7 C 2.161167 0.000000 8 H 2.328906 1.118142 0.000000 9 C 3.261388 1.553607 2.201938 0.000000 10 H 4.189289 2.219845 2.560002 1.120665 0.000000 11 H 3.265242 2.180003 2.507410 1.119174 1.807457 12 C 3.874197 2.507961 3.483482 1.525407 2.185262 13 H 4.915608 3.284757 4.192045 2.185281 2.307256 14 H 4.155298 3.256682 4.158051 2.183100 2.929224 15 C 3.408955 1.747630 2.368726 2.655093 2.863116 16 H 3.443774 2.362867 2.683135 3.612835 3.864915 17 C 4.077244 2.714255 3.649314 3.153781 3.490686 18 H 4.401745 3.484703 4.355646 4.167695 4.580497 19 C 4.724052 2.748865 3.062684 3.117439 2.738893 20 C 5.400537 3.696081 4.538174 3.674168 3.615218 21 O 5.331553 3.384527 3.306532 3.717424 3.085948 22 O 6.454442 4.821920 5.709980 4.596114 4.503503 23 O 5.693035 3.716077 4.270580 3.693407 3.259991 11 12 13 14 15 11 H 0.000000 12 C 2.183087 0.000000 13 H 2.929476 1.120679 0.000000 14 H 2.303225 1.119167 1.807491 0.000000 15 C 3.646273 3.035496 3.386660 4.069966 0.000000 16 H 4.489808 4.056836 4.481666 5.030062 1.120985 17 C 4.190864 2.735564 2.908118 3.720912 1.519627 18 H 5.145841 3.696638 3.921042 4.570289 2.213547 19 C 4.151460 3.606508 3.531748 4.711667 1.510928 20 C 4.774148 3.132694 2.737272 4.150572 2.413455 21 O 4.598601 4.512093 4.405957 5.569656 2.509136 22 O 5.646687 3.766603 3.128374 4.627139 3.624906 23 O 4.788962 3.666417 3.213217 4.757481 2.399475 16 17 18 19 20 16 H 0.000000 17 C 2.168001 0.000000 18 H 2.332277 1.120972 0.000000 19 C 2.153262 2.360138 3.139513 0.000000 20 C 3.168435 1.475452 2.145698 2.286017 0.000000 21 O 2.887599 3.571960 4.297428 1.219883 3.403881 22 O 4.333387 2.490360 2.884213 3.403878 1.219884 23 O 3.126643 2.344745 3.096554 1.398476 1.398467 21 22 23 21 O 0.000000 22 O 4.417412 0.000000 23 O 2.218896 2.218883 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 -1.234909 -1.334903 0.002596 2 1 0 -1.217883 -2.452833 -0.010842 3 6 0 -2.354454 -0.831380 -0.730877 4 1 0 -3.097239 -1.505940 -1.164676 5 6 0 -2.375775 0.729699 -0.711382 6 1 0 -3.168855 1.342385 -1.147931 7 6 0 -1.296763 1.255169 -0.071684 8 1 0 -1.367139 2.370948 -0.089781 9 6 0 -1.215357 0.753277 1.396367 10 1 0 -0.322296 1.180620 1.921446 11 1 0 -2.128210 1.107856 1.938144 12 6 0 -1.155617 -0.770956 1.399629 13 1 0 -0.231714 -1.124853 1.926015 14 1 0 -2.037815 -1.193589 1.943361 15 6 0 0.176239 0.749788 -0.864820 16 1 0 0.184293 1.154833 -1.910038 17 6 0 0.314481 -0.762941 -0.907329 18 1 0 0.354572 -1.170865 -1.950674 19 6 0 1.449106 1.169798 -0.167465 20 6 0 1.538317 -1.114471 -0.161936 21 8 0 1.931448 2.255818 0.108256 22 8 0 2.103716 -2.158220 0.119183 23 8 0 2.209919 0.056520 0.203359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2663203 0.8328620 0.6354090 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 467.6980666298 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998787 -0.039863 0.023495 0.016811 Ang= -5.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.410564349299E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9991 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=1.29D-02 Max=1.23D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.59D-03 Max=1.98D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.09D-04 Max=4.30D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.04D-04 Max=1.24D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=1.91D-05 Max=2.39D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=3.04D-06 Max=3.03D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=7.67D-07 Max=1.75D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 64 RMS=1.48D-07 Max=1.20D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 26 RMS=2.26D-08 Max=2.28D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=3.46D-09 Max=4.87D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.55812 -1.46101 -1.44724 -1.37046 -1.21773 Alpha occ. eigenvalues -- -1.19676 -1.14357 -0.98341 -0.87840 -0.85547 Alpha occ. eigenvalues -- -0.84332 -0.79369 -0.67946 -0.67235 -0.66130 Alpha occ. eigenvalues -- -0.65102 -0.63041 -0.59320 -0.58439 -0.56045 Alpha occ. eigenvalues -- -0.55195 -0.53975 -0.52591 -0.52221 -0.51406 Alpha occ. eigenvalues -- -0.49300 -0.47777 -0.45852 -0.45563 -0.43391 Alpha occ. eigenvalues -- -0.42790 -0.42524 -0.40536 -0.34669 Alpha virt. eigenvalues -- -0.02692 0.01463 0.02520 0.06051 0.06442 Alpha virt. eigenvalues -- 0.08052 0.10123 0.10428 0.10843 0.11430 Alpha virt. eigenvalues -- 0.11647 0.12402 0.12676 0.13335 0.13730 Alpha virt. eigenvalues -- 0.13929 0.14401 0.15115 0.15368 0.15863 Alpha virt. eigenvalues -- 0.15955 0.16180 0.16688 0.17431 0.18758 Alpha virt. eigenvalues -- 0.19362 0.22465 0.22892 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.031333 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.885367 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.175686 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.844199 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.166202 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849338 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.038375 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.886137 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.155082 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.896173 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.903919 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.161469 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.895090 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.903780 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.144989 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.862665 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.197091 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849885 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.696225 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.681977 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.258573 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.257858 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.258588 Mulliken charges: 1 1 C -0.031333 2 H 0.114633 3 C -0.175686 4 H 0.155801 5 C -0.166202 6 H 0.150662 7 C -0.038375 8 H 0.113863 9 C -0.155082 10 H 0.103827 11 H 0.096081 12 C -0.161469 13 H 0.104910 14 H 0.096220 15 C -0.144989 16 H 0.137335 17 C -0.197091 18 H 0.150115 19 C 0.303775 20 C 0.318023 21 O -0.258573 22 O -0.257858 23 O -0.258588 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083300 3 C -0.019885 5 C -0.015540 7 C 0.075489 9 C 0.044826 12 C 0.039661 15 C -0.007654 17 C -0.046976 19 C 0.303775 20 C 0.318023 21 O -0.258573 22 O -0.257858 23 O -0.258588 APT charges: 1 1 C -0.031333 2 H 0.114633 3 C -0.175686 4 H 0.155801 5 C -0.166202 6 H 0.150662 7 C -0.038375 8 H 0.113863 9 C -0.155082 10 H 0.103827 11 H 0.096081 12 C -0.161469 13 H 0.104910 14 H 0.096220 15 C -0.144989 16 H 0.137335 17 C -0.197091 18 H 0.150115 19 C 0.303775 20 C 0.318023 21 O -0.258573 22 O -0.257858 23 O -0.258588 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.083300 3 C -0.019885 5 C -0.015540 7 C 0.075489 9 C 0.044826 12 C 0.039661 15 C -0.007654 17 C -0.046976 19 C 0.303775 20 C 0.318023 21 O -0.258573 22 O -0.257858 23 O -0.258588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4914 Y= -0.2142 Z= -1.5952 Tot= 5.7224 N-N= 4.676980666298D+02 E-N=-8.377098794715D+02 KE=-4.704903014246D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 70.511 -1.887 108.241 5.214 0.696 43.293 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 0.059019839 -0.013298493 -0.026043781 2 1 0.010308330 0.002675630 -0.000511408 3 6 -0.010295777 0.170195815 -0.008556568 4 1 0.000747899 0.011362891 -0.002701445 5 6 -0.090411503 -0.208416224 -0.056604406 6 1 -0.001483042 -0.008583271 -0.003105324 7 6 0.131628749 0.027432035 0.036591165 8 1 0.014997359 0.002946389 0.000053951 9 6 0.005781746 -0.004632070 -0.013869161 10 1 -0.000770789 0.000582432 -0.004010137 11 1 0.000218573 0.000435376 -0.000212338 12 6 0.004351958 0.005680196 0.000096805 13 1 0.000366235 -0.000070632 -0.002037016 14 1 -0.000942136 0.000534806 0.005180095 15 6 -0.032852023 0.007305230 0.017887425 16 1 -0.007017734 0.005452846 0.007227302 17 6 -0.075445206 -0.005314012 0.023712487 18 1 -0.009725995 -0.002416653 0.011600164 19 6 -0.010165849 0.006968804 0.005834145 20 6 0.004649448 -0.001841811 0.000857969 21 8 0.000963825 0.000825732 0.000143891 22 8 -0.000229711 -0.001841063 0.002563556 23 8 0.006305802 0.004016046 0.005902629 ------------------------------------------------------------------- Cartesian Forces: Max 0.208416224 RMS 0.041187213 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151951188 RMS 0.018226485 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 --- -0.01890 0.00205 0.00325 0.00736 0.00894 Eigenvalues --- 0.01086 0.01236 0.01538 0.01770 0.02180 Eigenvalues --- 0.02558 0.02723 0.03100 0.03352 0.03622 Eigenvalues --- 0.03684 0.03747 0.04018 0.04077 0.04275 Eigenvalues --- 0.04338 0.04562 0.04584 0.05611 0.06257 Eigenvalues --- 0.06740 0.06879 0.06980 0.07372 0.07635 Eigenvalues --- 0.08778 0.09533 0.09922 0.10287 0.11525 Eigenvalues --- 0.13838 0.15415 0.16765 0.18172 0.19063 Eigenvalues --- 0.24311 0.28619 0.30600 0.31815 0.32079 Eigenvalues --- 0.32235 0.32370 0.33071 0.33902 0.34800 Eigenvalues --- 0.35277 0.35914 0.36184 0.36769 0.38500 Eigenvalues --- 0.40738 0.41705 0.43248 0.50671 0.59817 Eigenvalues --- 0.72370 1.18914 1.19880 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D8 D34 1 -0.81002 -0.16085 0.11629 0.10473 -0.10338 D82 D69 D4 A37 D9 1 -0.10102 0.10092 0.10067 0.09778 0.09705 RFO step: Lambda0=6.459562123D-02 Lambda=-1.42193491D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.03234468 RMS(Int)= 0.00106302 Iteration 2 RMS(Cart)= 0.00146570 RMS(Int)= 0.00038738 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00038738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11298 -0.00292 0.00000 -0.01143 -0.01143 2.10155 R2 2.70231 0.03680 0.00000 0.00453 0.00471 2.70702 R3 2.85094 0.00148 0.00000 -0.01505 -0.01471 2.83623 R4 3.56338 -0.07477 0.00000 0.21037 0.21000 3.77338 R5 2.06572 -0.00626 0.00000 0.00034 0.00034 2.06606 R6 2.95052 -0.15195 0.00000 -0.14406 -0.14409 2.80643 R7 2.06572 -0.00287 0.00000 0.00128 0.00128 2.06700 R8 2.57003 0.11259 0.00000 0.05171 0.05151 2.62154 R9 2.11298 0.00258 0.00000 0.00098 0.00098 2.11397 R10 2.93589 -0.01915 0.00000 -0.01906 -0.01913 2.91676 R11 3.30254 -0.07598 0.00000 -0.06491 -0.06473 3.23781 R12 2.11775 -0.00215 0.00000 -0.00022 -0.00022 2.11753 R13 2.11493 -0.00013 0.00000 0.00140 0.00140 2.11633 R14 2.88260 -0.01180 0.00000 -0.00414 -0.00377 2.87883 R15 2.11778 -0.00054 0.00000 0.00005 0.00005 2.11782 R16 2.11492 0.00327 0.00000 0.00429 0.00429 2.11920 R17 2.11835 -0.00455 0.00000 -0.00207 -0.00207 2.11628 R18 2.87168 -0.01015 0.00000 -0.02152 -0.02165 2.85003 R19 2.85524 -0.00297 0.00000 0.00174 0.00167 2.85691 R20 2.11833 -0.00966 0.00000 -0.01586 -0.01586 2.10247 R21 2.78820 0.01089 0.00000 -0.00467 -0.00452 2.78368 R22 2.30525 0.00118 0.00000 0.00028 0.00028 2.30553 R23 2.64274 0.00343 0.00000 0.00062 0.00041 2.64314 R24 2.30525 0.00203 0.00000 0.00024 0.00024 2.30549 R25 2.64272 0.00971 0.00000 0.01004 0.00996 2.65268 A1 1.93671 0.00536 0.00000 0.03938 0.03752 1.97423 A2 1.96499 -0.00277 0.00000 0.02183 0.02002 1.98502 A3 1.85975 -0.00022 0.00000 -0.02093 -0.02017 1.83958 A4 1.96546 0.00590 0.00000 0.03065 0.02886 1.99432 A5 1.86395 -0.00725 0.00000 -0.04821 -0.04781 1.81614 A6 1.86531 -0.00203 0.00000 -0.03362 -0.03335 1.83196 A7 2.11559 0.00092 0.00000 -0.00168 -0.00180 2.11379 A8 1.93514 0.01818 0.00000 0.02209 0.02227 1.95742 A9 2.23022 -0.01896 0.00000 -0.01950 -0.01966 2.21056 A10 2.17161 -0.00945 0.00000 -0.01122 -0.01118 2.16043 A11 1.96205 0.00126 0.00000 0.02166 0.02152 1.98357 A12 2.14945 0.00821 0.00000 -0.01029 -0.01026 2.13919 A13 1.90499 0.01522 0.00000 0.01827 0.01818 1.92317 A14 1.94037 -0.00033 0.00000 0.00574 0.00489 1.94526 A15 1.92145 -0.01384 0.00000 -0.01030 -0.00967 1.91178 A16 1.91873 -0.00386 0.00000 -0.00276 -0.00244 1.91629 A17 1.91163 -0.00538 0.00000 -0.02603 -0.02636 1.88528 A18 1.86634 0.00768 0.00000 0.01408 0.01427 1.88060 A19 1.94047 -0.00406 0.00000 -0.00679 -0.00674 1.93373 A20 1.88845 0.00444 0.00000 0.00310 0.00313 1.89158 A21 1.90379 -0.00430 0.00000 0.00432 0.00418 1.90797 A22 1.87797 -0.00024 0.00000 -0.00081 -0.00082 1.87715 A23 1.92711 0.00708 0.00000 0.00649 0.00660 1.93371 A24 1.92569 -0.00295 0.00000 -0.00660 -0.00662 1.91907 A25 1.94925 -0.00744 0.00000 -0.00461 -0.00434 1.94491 A26 1.93932 0.00260 0.00000 0.00577 0.00566 1.94498 A27 1.84139 0.00335 0.00000 -0.00002 -0.00008 1.84130 A28 1.92712 0.00239 0.00000 0.00245 0.00233 1.92946 A29 1.92571 0.00064 0.00000 -0.00062 -0.00066 1.92505 A30 1.87801 -0.00132 0.00000 -0.00309 -0.00305 1.87496 A31 1.90152 -0.00027 0.00000 -0.01640 -0.01642 1.88510 A32 1.95761 -0.00655 0.00000 0.01892 0.01906 1.97667 A33 2.00447 -0.00707 0.00000 -0.02795 -0.02818 1.97629 A34 1.91023 0.00083 0.00000 0.00863 0.00854 1.91877 A35 1.90059 0.00259 0.00000 0.01482 0.01442 1.91501 A36 1.78543 0.01134 0.00000 0.00493 0.00520 1.79064 A37 1.78616 0.00766 0.00000 -0.02853 -0.02902 1.75714 A38 1.94780 -0.00834 0.00000 -0.02756 -0.02693 1.92088 A39 1.94496 0.00016 0.00000 -0.01756 -0.01748 1.92749 A40 1.97310 0.00042 0.00000 0.02889 0.02800 2.00110 A41 1.87391 -0.00608 0.00000 0.00393 0.00346 1.87737 A42 1.93248 0.00615 0.00000 0.03673 0.03591 1.96838 A43 2.32526 0.00201 0.00000 0.00124 0.00126 2.32652 A44 1.93843 -0.00311 0.00000 -0.00408 -0.00415 1.93428 A45 2.01935 0.00110 0.00000 0.00296 0.00298 2.02233 A46 2.35282 -0.00032 0.00000 0.00661 0.00644 2.35926 A47 1.90796 0.00092 0.00000 -0.00294 -0.00268 1.90528 A48 2.01935 -0.00041 0.00000 -0.00281 -0.00297 2.01638 A49 1.91351 -0.00269 0.00000 -0.00321 -0.00334 1.91017 D1 0.06700 0.00139 0.00000 0.03060 0.03127 0.09826 D2 -3.14108 0.00279 0.00000 0.04334 0.04404 -3.09704 D3 -2.15375 -0.00395 0.00000 -0.05529 -0.05630 -2.21004 D4 0.92137 -0.00255 0.00000 -0.04256 -0.04352 0.87784 D5 2.08718 -0.00022 0.00000 -0.00137 -0.00166 2.08553 D6 -1.12089 0.00117 0.00000 0.01137 0.01112 -1.10977 D7 -3.11684 -0.00433 0.00000 -0.04497 -0.04530 3.12105 D8 1.00603 -0.00392 0.00000 -0.04904 -0.04933 0.95670 D9 -1.02430 -0.00556 0.00000 -0.04826 -0.04851 -1.07281 D10 -0.91119 0.00554 0.00000 0.05183 0.05220 -0.85900 D11 -3.07151 0.00594 0.00000 0.04777 0.04817 -3.02335 D12 1.18134 0.00430 0.00000 0.04854 0.04898 1.23033 D13 1.13025 -0.00128 0.00000 -0.01076 -0.01100 1.11925 D14 -1.03007 -0.00088 0.00000 -0.01483 -0.01503 -1.04510 D15 -3.06040 -0.00252 0.00000 -0.01405 -0.01421 -3.07461 D16 3.11636 0.00091 0.00000 -0.00021 -0.00022 3.11614 D17 1.00142 -0.00002 0.00000 -0.00380 -0.00379 0.99763 D18 -1.16901 -0.00197 0.00000 -0.01818 -0.01791 -1.18692 D19 1.04531 -0.00154 0.00000 -0.01099 -0.01061 1.03469 D20 -1.06963 -0.00248 0.00000 -0.01458 -0.01419 -1.08382 D21 3.04313 -0.00442 0.00000 -0.02896 -0.02831 3.01482 D22 -1.06214 -0.00352 0.00000 -0.00338 -0.00387 -1.06601 D23 3.10610 -0.00445 0.00000 -0.00696 -0.00744 3.09866 D24 0.93568 -0.00640 0.00000 -0.02135 -0.02156 0.91411 D25 -3.06995 -0.00203 0.00000 0.00352 0.00360 -3.06635 D26 0.05899 -0.00130 0.00000 0.01623 0.01591 0.07490 D27 -0.00031 0.00058 0.00000 0.01832 0.01823 0.01792 D28 3.12863 0.00131 0.00000 0.03103 0.03054 -3.12401 D29 -3.14150 -0.00345 0.00000 0.00697 0.00724 -3.13426 D30 -1.02203 0.00165 0.00000 0.01938 0.01978 -1.00225 D31 1.04291 0.00216 0.00000 0.03388 0.03434 1.07725 D32 -0.01238 -0.00287 0.00000 0.01948 0.01937 0.00700 D33 2.10710 0.00223 0.00000 0.03190 0.03191 2.13901 D34 -2.11114 0.00273 0.00000 0.04639 0.04647 -2.06467 D35 3.13472 -0.01182 0.00000 -0.02733 -0.02708 3.10763 D36 -1.08980 -0.01173 0.00000 -0.03033 -0.03006 -1.11986 D37 1.00548 -0.01516 0.00000 -0.03396 -0.03377 0.97171 D38 -1.03704 0.00451 0.00000 -0.00245 -0.00253 -1.03957 D39 1.02163 0.00460 0.00000 -0.00545 -0.00551 1.01612 D40 3.11691 0.00116 0.00000 -0.00908 -0.00922 3.10769 D41 1.03683 0.00043 0.00000 -0.02691 -0.02716 1.00967 D42 3.09550 0.00052 0.00000 -0.02991 -0.03014 3.06536 D43 -1.09240 -0.00291 0.00000 -0.03354 -0.03385 -1.12625 D44 1.09759 0.00657 0.00000 0.01484 0.01500 1.11259 D45 -1.02002 0.00996 0.00000 0.00290 0.00325 -1.01676 D46 -3.04872 0.00478 0.00000 0.00202 0.00247 -3.04626 D47 -0.99716 -0.00022 0.00000 0.01504 0.01476 -0.98241 D48 -3.11477 0.00318 0.00000 0.00311 0.00301 -3.11176 D49 1.13971 -0.00201 0.00000 0.00222 0.00222 1.14193 D50 -3.07564 0.00290 0.00000 0.02444 0.02400 -3.05164 D51 1.08994 0.00629 0.00000 0.01251 0.01225 1.10219 D52 -0.93876 0.00111 0.00000 0.01162 0.01146 -0.92730 D53 -0.03031 -0.00334 0.00000 -0.01917 -0.01907 -0.04937 D54 2.13687 -0.00357 0.00000 -0.01323 -0.01315 2.12372 D55 -2.07250 -0.00331 0.00000 -0.01590 -0.01588 -2.08838 D56 -2.16759 -0.00001 0.00000 -0.01775 -0.01772 -2.18530 D57 -0.00041 -0.00025 0.00000 -0.01181 -0.01180 -0.01221 D58 2.07340 0.00002 0.00000 -0.01448 -0.01453 2.05888 D59 2.04186 -0.00231 0.00000 -0.01668 -0.01666 2.02521 D60 -2.07414 -0.00254 0.00000 -0.01073 -0.01074 -2.08488 D61 -0.00033 -0.00227 0.00000 -0.01341 -0.01346 -0.01380 D62 -0.02459 0.00233 0.00000 0.00284 0.00319 -0.02140 D63 2.07284 -0.00268 0.00000 -0.03334 -0.03352 2.03932 D64 -2.07386 0.00108 0.00000 0.03426 0.03453 -2.03933 D65 -2.13719 0.00641 0.00000 0.00519 0.00535 -2.13184 D66 -0.03976 0.00139 0.00000 -0.03099 -0.03136 -0.07112 D67 2.09673 0.00515 0.00000 0.03661 0.03669 2.13342 D68 2.13239 -0.00247 0.00000 -0.01761 -0.01734 2.11504 D69 -2.05337 -0.00749 0.00000 -0.05380 -0.05405 -2.10742 D70 0.08311 -0.00373 0.00000 0.01381 0.01400 0.09711 D71 -1.07499 -0.00088 0.00000 0.00839 0.00847 -1.06652 D72 2.08621 -0.00134 0.00000 0.00067 0.00069 2.08690 D73 1.06239 -0.00420 0.00000 -0.02123 -0.02142 1.04097 D74 -2.05960 -0.00465 0.00000 -0.02896 -0.02920 -2.08880 D75 3.08300 0.00330 0.00000 -0.00303 -0.00304 3.07996 D76 -0.03899 0.00285 0.00000 -0.01075 -0.01082 -0.04981 D77 1.18670 -0.00511 0.00000 0.01542 0.01551 1.20220 D78 -2.04567 -0.00216 0.00000 0.02772 0.02790 -2.01777 D79 3.12936 0.00070 0.00000 -0.02470 -0.02499 3.10437 D80 -0.10300 0.00366 0.00000 -0.01239 -0.01260 -0.11560 D81 -0.99233 0.00106 0.00000 0.03692 0.03722 -0.95511 D82 2.05849 0.00401 0.00000 0.04923 0.04961 2.10810 D83 -0.02318 -0.00120 0.00000 0.00367 0.00357 -0.01960 D84 3.13427 -0.00159 0.00000 -0.00257 -0.00272 3.13155 D85 0.07900 -0.00150 0.00000 0.00520 0.00535 0.08435 D86 -3.13402 0.00081 0.00000 0.01545 0.01558 -3.11844 Item Value Threshold Converged? Maximum Force 0.151951 0.000450 NO RMS Force 0.018226 0.000300 NO Maximum Displacement 0.113512 0.001800 NO RMS Displacement 0.032813 0.001200 NO Predicted change in Energy=-2.296664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339683 -1.305200 0.099300 2 1 0 -1.352086 -2.416819 0.069395 3 6 0 -2.436460 -0.711398 -0.605344 4 1 0 -3.234924 -1.326339 -1.029180 5 6 0 -2.365960 0.772023 -0.603382 6 1 0 -3.140299 1.418285 -1.026653 7 6 0 -1.217024 1.273760 -0.009504 8 1 0 -1.227238 2.392135 -0.032732 9 6 0 -1.073471 0.782465 1.446644 10 1 0 -0.124840 1.165323 1.903968 11 1 0 -1.926593 1.194257 2.043987 12 6 0 -1.109254 -0.740339 1.470591 13 1 0 -0.171973 -1.148694 1.929638 14 1 0 -1.971368 -1.099491 2.091385 15 6 0 0.158417 0.738133 -0.879513 16 1 0 0.106050 1.171382 -1.910874 17 6 0 0.265732 -0.764187 -0.957629 18 1 0 0.202968 -1.181046 -1.987249 19 6 0 1.465520 1.128594 -0.227899 20 6 0 1.499848 -1.158769 -0.256790 21 8 0 1.976422 2.202331 0.045131 22 8 0 2.044646 -2.218244 0.006156 23 8 0 2.215171 -0.005347 0.101552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112091 0.000000 3 C 1.432495 2.130634 0.000000 4 H 2.205867 2.437436 1.093313 0.000000 5 C 2.421128 3.413105 1.485097 2.310741 0.000000 6 H 3.453600 4.371162 2.282201 2.746256 1.093807 7 C 2.584166 3.693892 2.404767 3.445602 1.387258 8 H 3.701399 4.811658 3.379647 4.341746 2.060847 9 C 2.498910 3.494261 2.880976 3.904950 2.423478 10 H 3.291832 4.207557 3.893882 4.948168 3.385869 11 H 3.220800 4.155592 3.303095 4.184434 2.716595 12 C 1.500868 2.198386 2.464106 3.333275 2.857956 13 H 2.176736 2.541911 3.427136 4.262374 3.862502 14 H 2.099939 2.491447 2.763923 3.374309 3.304548 15 C 2.716172 3.624331 2.984912 3.974822 2.539661 16 H 3.502057 4.350036 3.422518 4.263579 2.824864 17 C 1.996786 2.530476 2.725570 3.546228 3.067774 18 H 2.597859 2.859215 3.016092 3.571849 3.511261 19 C 3.728214 4.538418 4.330529 5.363107 3.866312 20 C 2.865516 3.134105 3.976952 4.800285 4.335038 21 O 4.827242 5.693514 5.327895 6.384652 4.617644 22 O 3.506567 3.403119 4.767056 5.453556 5.363458 23 O 3.785052 4.305991 4.757718 5.720762 4.699788 6 7 8 9 10 6 H 0.000000 7 C 2.180474 0.000000 8 H 2.365600 1.118663 0.000000 9 C 3.285307 1.543485 2.191629 0.000000 10 H 4.212544 2.205901 2.543848 1.120548 0.000000 11 H 3.309396 2.174083 2.497353 1.119915 1.807418 12 C 3.875697 2.501778 3.476535 1.523413 2.188249 13 H 4.913247 3.274246 4.183533 2.185259 2.314639 14 H 4.174656 3.258081 4.154161 2.182583 2.928169 15 C 3.371318 1.713374 2.317930 2.632589 2.830282 16 H 3.373661 2.318666 2.606782 3.579868 3.821828 17 C 4.045862 2.692718 3.612030 3.156917 3.473369 18 H 4.342430 3.457444 4.316624 4.156476 4.555708 19 C 4.683535 2.695331 2.980868 3.061107 2.659972 20 C 5.363288 3.655097 4.482869 3.645826 3.565093 21 O 5.286235 3.326158 3.210223 3.644463 2.990981 22 O 6.416751 4.778370 5.653524 4.560911 4.444871 23 O 5.655143 3.664480 4.197158 3.639380 3.177235 11 12 13 14 15 11 H 0.000000 12 C 2.177037 0.000000 13 H 2.929367 1.120702 0.000000 14 H 2.294675 1.121435 1.807321 0.000000 15 C 3.619692 3.052190 3.400089 4.091343 0.000000 16 H 4.446694 4.070129 4.495507 5.048823 1.119889 17 C 4.201368 2.790593 2.945461 3.796516 1.508173 18 H 5.140813 3.724622 3.934924 4.622731 2.216373 19 C 4.083162 3.606556 3.538699 4.706978 1.511813 20 C 4.750874 3.156951 2.752372 4.191274 2.405298 21 O 4.499463 4.495847 4.404127 5.538433 2.510773 22 O 5.618599 3.778341 3.123639 4.661348 3.616965 23 O 4.729304 3.669644 3.216768 4.762741 2.396975 16 17 18 19 20 16 H 0.000000 17 C 2.163470 0.000000 18 H 2.355662 1.112577 0.000000 19 C 2.163884 2.356823 3.166036 0.000000 20 C 3.179351 1.473062 2.162610 2.287802 0.000000 21 O 2.896049 3.568223 4.327002 1.220032 3.408118 22 O 4.350025 2.491525 2.905378 3.404628 1.220013 23 O 3.143715 2.344785 3.129588 1.398691 1.403737 21 22 23 21 O 0.000000 22 O 4.421273 0.000000 23 O 2.221267 2.221506 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 -1.318518 -1.331904 0.042090 2 1 0 -1.307866 -2.443660 0.016938 3 6 0 -2.392895 -0.762524 -0.715248 4 1 0 -3.158774 -1.394689 -1.172557 5 6 0 -2.351473 0.721994 -0.717098 6 1 0 -3.117853 1.351255 -1.178733 7 6 0 -1.241222 1.248531 -0.073214 8 1 0 -1.272136 2.366390 -0.102214 9 6 0 -1.155617 0.765775 1.390331 10 1 0 -0.236788 1.168989 1.889128 11 1 0 -2.043310 1.162999 1.945690 12 6 0 -1.162797 -0.757334 1.419851 13 1 0 -0.239969 -1.145391 1.923612 14 1 0 -2.045537 -1.130987 2.001892 15 6 0 0.183154 0.736726 -0.876246 16 1 0 0.170107 1.164880 -1.910976 17 6 0 0.323212 -0.763481 -0.942171 18 1 0 0.316262 -1.185462 -1.971593 19 6 0 1.450870 1.155345 -0.166858 20 6 0 1.531051 -1.130993 -0.183241 21 8 0 1.927585 2.239973 0.124348 22 8 0 2.083642 -2.178520 0.109613 23 8 0 2.206432 0.037656 0.202242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2671401 0.8333366 0.6387237 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 467.9881765730 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000155 -0.002294 0.006731 Ang= 0.82 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) = -0.634975496696E-01 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 0.9987 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 0.052457878 -0.014563174 -0.025345684 2 1 0.008925637 0.001849005 -0.001362343 3 6 -0.004619476 0.133337938 -0.006649202 4 1 0.000932465 0.007342016 -0.002431925 5 6 -0.069624959 -0.161081280 -0.041118767 6 1 -0.000554908 -0.004885948 -0.002541702 7 6 0.108374029 0.022909282 0.020070317 8 1 0.010526770 0.002133472 -0.000128340 9 6 0.003147364 -0.003504357 -0.010237493 10 1 -0.000358980 0.000033617 -0.003024979 11 1 0.000328717 0.000769311 -0.000105694 12 6 0.002786547 0.003970103 0.000311288 13 1 0.000476878 -0.000207581 -0.002164284 14 1 -0.000182144 0.000766840 0.004678761 15 6 -0.033075626 0.011543510 0.018068574 16 1 -0.004749789 0.004822331 0.005417118 17 6 -0.067949076 -0.008459901 0.024418449 18 1 -0.008523119 -0.003230981 0.009345350 19 6 -0.007443272 0.004298638 0.005125276 20 6 0.004843128 0.000062693 0.000117067 21 8 0.000749508 0.000613544 0.000011605 22 8 -0.000424947 -0.001369583 0.002213086 23 8 0.003957376 0.002850504 0.005333522 ------------------------------------------------------------------- Cartesian Forces: Max 0.161081280 RMS 0.032827328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.114569036 RMS 0.014399249 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 --- -0.02810 0.00205 0.00325 0.00736 0.00894 Eigenvalues --- 0.01102 0.01236 0.01541 0.01784 0.02195 Eigenvalues --- 0.02559 0.02722 0.03098 0.03348 0.03621 Eigenvalues --- 0.03683 0.03745 0.04017 0.04075 0.04269 Eigenvalues --- 0.04336 0.04561 0.04573 0.05605 0.06244 Eigenvalues --- 0.06775 0.06896 0.07133 0.07361 0.07636 Eigenvalues --- 0.08957 0.09527 0.09936 0.10272 0.11529 Eigenvalues --- 0.13839 0.15408 0.16935 0.18589 0.20063 Eigenvalues --- 0.24946 0.28623 0.30601 0.31847 0.32124 Eigenvalues --- 0.32236 0.32371 0.33072 0.33901 0.34849 Eigenvalues --- 0.35318 0.35913 0.36184 0.36816 0.38559 Eigenvalues --- 0.40753 0.41717 0.43253 0.50703 0.59822 Eigenvalues --- 0.72313 1.18914 1.19880 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D8 D82 1 -0.79516 -0.14788 0.12563 0.11370 -0.11026 D34 D69 D4 D9 D7 1 -0.10891 0.10871 0.10576 0.10513 0.10331 RFO step: Lambda0=5.834179149D-02 Lambda=-9.87759376D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.03588862 RMS(Int)= 0.00147031 Iteration 2 RMS(Cart)= 0.00206117 RMS(Int)= 0.00051706 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00051705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10155 -0.00191 0.00000 -0.01135 -0.01135 2.09020 R2 2.70702 0.02917 0.00000 0.00114 0.00156 2.70858 R3 2.83623 0.00229 0.00000 -0.01392 -0.01342 2.82281 R4 3.77338 -0.06889 0.00000 0.21520 0.21486 3.98824 R5 2.06606 -0.00387 0.00000 0.00135 0.00135 2.06741 R6 2.80643 -0.11457 0.00000 -0.10413 -0.10400 2.70242 R7 2.06700 -0.00151 0.00000 0.00131 0.00131 2.06831 R8 2.62154 0.08433 0.00000 0.04867 0.04838 2.66992 R9 2.11397 0.00204 0.00000 0.00255 0.00255 2.11651 R10 2.91676 -0.01352 0.00000 -0.01519 -0.01537 2.90139 R11 3.23781 -0.06803 0.00000 -0.09747 -0.09746 3.14035 R12 2.11753 -0.00153 0.00000 0.00042 0.00042 2.11795 R13 2.11633 -0.00002 0.00000 0.00114 0.00114 2.11747 R14 2.87883 -0.00692 0.00000 -0.00204 -0.00161 2.87723 R15 2.11782 -0.00041 0.00000 0.00055 0.00055 2.11837 R16 2.11920 0.00248 0.00000 0.00410 0.00410 2.12330 R17 2.11628 -0.00290 0.00000 -0.00060 -0.00060 2.11568 R18 2.85003 -0.00413 0.00000 -0.01649 -0.01679 2.83324 R19 2.85691 -0.00192 0.00000 0.00366 0.00355 2.86046 R20 2.10247 -0.00696 0.00000 -0.01603 -0.01603 2.08643 R21 2.78368 0.00866 0.00000 -0.00505 -0.00482 2.77886 R22 2.30553 0.00086 0.00000 0.00041 0.00041 2.30593 R23 2.64314 0.00228 0.00000 -0.00134 -0.00163 2.64151 R24 2.30549 0.00148 0.00000 0.00056 0.00056 2.30605 R25 2.65268 0.00694 0.00000 0.00924 0.00915 2.66183 A1 1.97423 0.00476 0.00000 0.04244 0.03989 2.01412 A2 1.98502 -0.00184 0.00000 0.02503 0.02255 2.00757 A3 1.83958 0.00024 0.00000 -0.02373 -0.02283 1.81675 A4 1.99432 0.00348 0.00000 0.02972 0.02708 2.02140 A5 1.81614 -0.00619 0.00000 -0.05462 -0.05401 1.76213 A6 1.83196 -0.00190 0.00000 -0.04158 -0.04122 1.79075 A7 2.11379 -0.00033 0.00000 -0.00068 -0.00101 2.11277 A8 1.95742 0.01399 0.00000 0.02148 0.02197 1.97939 A9 2.21056 -0.01355 0.00000 -0.01972 -0.02009 2.19047 A10 2.16043 -0.00574 0.00000 -0.00754 -0.00755 2.15287 A11 1.98357 0.00137 0.00000 0.01703 0.01693 2.00049 A12 2.13919 0.00438 0.00000 -0.00948 -0.00949 2.12970 A13 1.92317 0.01161 0.00000 0.01544 0.01551 1.93868 A14 1.94526 -0.00093 0.00000 0.00370 0.00256 1.94783 A15 1.91178 -0.01054 0.00000 -0.00625 -0.00557 1.90621 A16 1.91629 -0.00245 0.00000 -0.00291 -0.00252 1.91377 A17 1.88528 -0.00353 0.00000 -0.02509 -0.02550 1.85978 A18 1.88060 0.00551 0.00000 0.01401 0.01436 1.89496 A19 1.93373 -0.00338 0.00000 -0.00877 -0.00864 1.92508 A20 1.89158 0.00338 0.00000 0.00276 0.00270 1.89428 A21 1.90797 -0.00274 0.00000 0.00864 0.00851 1.91648 A22 1.87715 -0.00010 0.00000 -0.00084 -0.00086 1.87629 A23 1.93371 0.00483 0.00000 0.00268 0.00282 1.93654 A24 1.91907 -0.00197 0.00000 -0.00471 -0.00479 1.91428 A25 1.94491 -0.00546 0.00000 -0.00070 -0.00013 1.94478 A26 1.94498 0.00156 0.00000 0.00238 0.00209 1.94707 A27 1.84130 0.00301 0.00000 0.00216 0.00210 1.84340 A28 1.92946 0.00158 0.00000 0.00009 -0.00002 1.92944 A29 1.92505 0.00053 0.00000 -0.00071 -0.00092 1.92413 A30 1.87496 -0.00101 0.00000 -0.00327 -0.00319 1.87178 A31 1.88510 -0.00012 0.00000 -0.01557 -0.01560 1.86950 A32 1.97667 -0.00493 0.00000 0.02195 0.02187 1.99854 A33 1.97629 -0.00564 0.00000 -0.03337 -0.03355 1.94274 A34 1.91877 0.00088 0.00000 0.01109 0.01101 1.92978 A35 1.91501 0.00195 0.00000 0.01408 0.01355 1.92856 A36 1.79064 0.00835 0.00000 0.00413 0.00457 1.79521 A37 1.75714 0.00755 0.00000 -0.02465 -0.02525 1.73189 A38 1.92088 -0.00753 0.00000 -0.03646 -0.03556 1.88532 A39 1.92749 -0.00022 0.00000 -0.02488 -0.02477 1.90272 A40 2.00110 0.00053 0.00000 0.03348 0.03231 2.03341 A41 1.87737 -0.00566 0.00000 0.00147 0.00082 1.87819 A42 1.96838 0.00541 0.00000 0.04221 0.04088 2.00926 A43 2.32652 0.00139 0.00000 -0.00018 -0.00013 2.32639 A44 1.93428 -0.00209 0.00000 -0.00318 -0.00331 1.93097 A45 2.02233 0.00070 0.00000 0.00344 0.00349 2.02582 A46 2.35926 -0.00060 0.00000 0.00532 0.00507 2.36434 A47 1.90528 0.00137 0.00000 -0.00029 0.00008 1.90536 A48 2.01638 -0.00062 0.00000 -0.00404 -0.00427 2.01211 A49 1.91017 -0.00156 0.00000 -0.00365 -0.00383 1.90635 D1 0.09826 0.00135 0.00000 0.03877 0.03956 0.13782 D2 -3.09704 0.00304 0.00000 0.05834 0.05926 -3.03777 D3 -2.21004 -0.00410 0.00000 -0.06978 -0.07091 -2.28096 D4 0.87784 -0.00242 0.00000 -0.05021 -0.05121 0.82663 D5 2.08553 0.00026 0.00000 -0.00118 -0.00164 2.08389 D6 -1.10977 0.00195 0.00000 0.01839 0.01807 -1.09171 D7 3.12105 -0.00411 0.00000 -0.06070 -0.06096 3.06009 D8 0.95670 -0.00329 0.00000 -0.06205 -0.06238 0.89432 D9 -1.07281 -0.00461 0.00000 -0.06061 -0.06086 -1.13367 D10 -0.85900 0.00456 0.00000 0.05689 0.05739 -0.80160 D11 -3.02335 0.00538 0.00000 0.05554 0.05597 -2.96737 D12 1.23033 0.00406 0.00000 0.05698 0.05749 1.28782 D13 1.11925 -0.00233 0.00000 -0.01941 -0.01944 1.09981 D14 -1.04510 -0.00151 0.00000 -0.02077 -0.02086 -1.06596 D15 -3.07461 -0.00283 0.00000 -0.01933 -0.01934 -3.09395 D16 3.11614 0.00085 0.00000 0.00303 0.00303 3.11917 D17 0.99763 -0.00052 0.00000 -0.00603 -0.00589 0.99174 D18 -1.18692 -0.00194 0.00000 -0.01646 -0.01623 -1.20315 D19 1.03469 -0.00179 0.00000 -0.00943 -0.00888 1.02581 D20 -1.08382 -0.00317 0.00000 -0.01849 -0.01780 -1.10162 D21 3.01482 -0.00458 0.00000 -0.02892 -0.02814 2.98668 D22 -1.06601 -0.00204 0.00000 0.00058 -0.00010 -1.06612 D23 3.09866 -0.00341 0.00000 -0.00849 -0.00902 3.08964 D24 0.91411 -0.00483 0.00000 -0.01892 -0.01936 0.89475 D25 -3.06635 -0.00181 0.00000 0.00047 0.00047 -3.06589 D26 0.07490 -0.00123 0.00000 0.01755 0.01715 0.09205 D27 0.01792 0.00056 0.00000 0.02218 0.02200 0.03992 D28 -3.12401 0.00114 0.00000 0.03926 0.03868 -3.08533 D29 -3.13426 -0.00247 0.00000 0.01377 0.01409 -3.12017 D30 -1.00225 0.00186 0.00000 0.02333 0.02361 -0.97864 D31 1.07725 0.00129 0.00000 0.03901 0.03946 1.11671 D32 0.00700 -0.00190 0.00000 0.03062 0.03053 0.03753 D33 2.13901 0.00242 0.00000 0.04017 0.04004 2.17905 D34 -2.06467 0.00186 0.00000 0.05586 0.05589 -2.00878 D35 3.10763 -0.00939 0.00000 -0.02742 -0.02718 3.08045 D36 -1.11986 -0.00941 0.00000 -0.03182 -0.03155 -1.15142 D37 0.97171 -0.01138 0.00000 -0.03083 -0.03073 0.94098 D38 -1.03957 0.00302 0.00000 -0.00735 -0.00745 -1.04702 D39 1.01612 0.00300 0.00000 -0.01175 -0.01183 1.00429 D40 3.10769 0.00102 0.00000 -0.01076 -0.01100 3.09669 D41 1.00967 0.00061 0.00000 -0.03093 -0.03117 0.97850 D42 3.06536 0.00058 0.00000 -0.03533 -0.03555 3.02981 D43 -1.12625 -0.00139 0.00000 -0.03434 -0.03473 -1.16098 D44 1.11259 0.00598 0.00000 0.01679 0.01695 1.12954 D45 -1.01676 0.00816 0.00000 -0.00055 -0.00013 -1.01690 D46 -3.04626 0.00471 0.00000 0.00203 0.00257 -3.04369 D47 -0.98241 0.00017 0.00000 0.01675 0.01642 -0.96598 D48 -3.11176 0.00235 0.00000 -0.00058 -0.00066 -3.11242 D49 1.14193 -0.00110 0.00000 0.00199 0.00204 1.14397 D50 -3.05164 0.00198 0.00000 0.02615 0.02556 -3.02608 D51 1.10219 0.00416 0.00000 0.00882 0.00847 1.11067 D52 -0.92730 0.00071 0.00000 0.01139 0.01117 -0.91613 D53 -0.04937 -0.00262 0.00000 -0.02277 -0.02251 -0.07188 D54 2.12372 -0.00339 0.00000 -0.02014 -0.01991 2.10381 D55 -2.08838 -0.00332 0.00000 -0.02457 -0.02444 -2.11282 D56 -2.18530 0.00030 0.00000 -0.01933 -0.01925 -2.20456 D57 -0.01221 -0.00047 0.00000 -0.01669 -0.01665 -0.02887 D58 2.05888 -0.00040 0.00000 -0.02113 -0.02119 2.03769 D59 2.02521 -0.00134 0.00000 -0.01698 -0.01692 2.00829 D60 -2.08488 -0.00211 0.00000 -0.01434 -0.01432 -2.09920 D61 -0.01380 -0.00204 0.00000 -0.01878 -0.01885 -0.03265 D62 -0.02140 0.00179 0.00000 0.00282 0.00321 -0.01820 D63 2.03932 -0.00225 0.00000 -0.04059 -0.04081 1.99851 D64 -2.03933 0.00074 0.00000 0.04077 0.04105 -1.99829 D65 -2.13184 0.00467 0.00000 -0.00009 0.00008 -2.13176 D66 -0.07112 0.00063 0.00000 -0.04351 -0.04394 -0.11506 D67 2.13342 0.00362 0.00000 0.03785 0.03792 2.17133 D68 2.11504 -0.00228 0.00000 -0.02320 -0.02290 2.09214 D69 -2.10742 -0.00632 0.00000 -0.06662 -0.06692 -2.17434 D70 0.09711 -0.00332 0.00000 0.01474 0.01494 0.11205 D71 -1.06652 -0.00083 0.00000 0.00760 0.00759 -1.05892 D72 2.08690 -0.00132 0.00000 -0.00218 -0.00228 2.08462 D73 1.04097 -0.00339 0.00000 -0.02473 -0.02494 1.01603 D74 -2.08880 -0.00388 0.00000 -0.03451 -0.03481 -2.12361 D75 3.07996 0.00276 0.00000 -0.00380 -0.00379 3.07617 D76 -0.04981 0.00227 0.00000 -0.01358 -0.01366 -0.06347 D77 1.20220 -0.00504 0.00000 0.01125 0.01127 1.21347 D78 -2.01777 -0.00240 0.00000 0.02813 0.02826 -1.98951 D79 3.10437 0.00080 0.00000 -0.02820 -0.02856 3.07581 D80 -0.11560 0.00343 0.00000 -0.01131 -0.01157 -0.12717 D81 -0.95511 0.00102 0.00000 0.04689 0.04738 -0.90773 D82 2.10810 0.00366 0.00000 0.06378 0.06438 2.17248 D83 -0.01960 -0.00070 0.00000 0.00733 0.00718 -0.01242 D84 3.13155 -0.00111 0.00000 -0.00056 -0.00080 3.13075 D85 0.08435 -0.00157 0.00000 0.00233 0.00255 0.08691 D86 -3.11844 0.00047 0.00000 0.01595 0.01616 -3.10229 Item Value Threshold Converged? Maximum Force 0.114569 0.000450 NO RMS Force 0.014399 0.000300 NO Maximum Displacement 0.120332 0.001800 NO RMS Displacement 0.036336 0.001200 NO Predicted change in Energy=-1.303087D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.403361 -1.330987 0.136850 2 1 0 -1.391620 -2.436006 0.089743 3 6 0 -2.455312 -0.695318 -0.600529 4 1 0 -3.258075 -1.281482 -1.057565 5 6 0 -2.352540 0.730882 -0.622113 6 1 0 -3.104917 1.381528 -1.078754 7 6 0 -1.182417 1.245849 -0.020617 8 1 0 -1.173351 2.365421 -0.050620 9 6 0 -1.035224 0.767031 1.430717 10 1 0 -0.070222 1.135384 1.865703 11 1 0 -1.868135 1.207381 2.037274 12 6 0 -1.110999 -0.752754 1.482775 13 1 0 -0.170256 -1.178918 1.918680 14 1 0 -1.960644 -1.077301 2.142514 15 6 0 0.144563 0.738243 -0.882617 16 1 0 0.073582 1.201047 -1.899580 17 6 0 0.284080 -0.750667 -0.990056 18 1 0 0.184861 -1.183188 -2.001047 19 6 0 1.432715 1.149027 -0.202038 20 6 0 1.502167 -1.137071 -0.262489 21 8 0 1.913479 2.230104 0.096533 22 8 0 2.051425 -2.190413 0.016680 23 8 0 2.193803 0.025022 0.131554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106085 0.000000 3 C 1.433319 2.153581 0.000000 4 H 2.206591 2.476469 1.094028 0.000000 5 C 2.393380 3.385157 1.430061 2.249272 0.000000 6 H 3.425014 4.344461 2.227998 2.667495 1.094500 7 C 2.591080 3.689445 2.392632 3.430892 1.412861 8 H 3.708299 4.808435 3.363622 4.319713 2.094948 9 C 2.492247 3.490656 2.877686 3.915229 2.439413 10 H 3.293809 4.201780 3.888757 4.954709 3.400269 11 H 3.204830 4.158631 3.305003 4.207659 2.744820 12 C 1.493769 2.202868 2.480047 3.367910 2.858873 13 H 2.172232 2.533182 3.435369 4.289892 3.855558 14 H 2.097048 2.526606 2.813342 3.459121 3.326600 15 C 2.777966 3.658033 2.982285 3.960789 2.510666 16 H 3.569258 4.396860 3.417461 4.239326 2.781914 17 C 2.110484 2.610423 2.767501 3.582343 3.046659 18 H 2.667376 2.902800 3.028198 3.571223 3.464612 19 C 3.782676 4.573234 4.321708 5.351898 3.831379 20 C 2.939246 3.191442 3.996380 4.828344 4.298528 21 O 4.866664 5.718068 5.303803 6.356740 4.578540 22 O 3.562106 3.452566 4.788208 5.492809 5.323244 23 O 3.844265 4.348984 4.761209 5.730963 4.662134 6 7 8 9 10 6 H 0.000000 7 C 2.198651 0.000000 8 H 2.399178 1.120011 0.000000 9 C 3.310389 1.535351 2.183642 0.000000 10 H 4.235539 2.192575 2.530253 1.120771 0.000000 11 H 3.357020 2.169471 2.486581 1.120518 1.807516 12 C 3.884880 2.501940 3.475371 1.522563 2.189729 13 H 4.914542 3.265706 4.176923 2.184718 2.317069 14 H 4.210910 3.268302 4.157163 2.182800 2.923405 15 C 3.318344 1.661802 2.253181 2.596968 2.785160 16 H 3.287733 2.260540 2.515803 3.536764 3.768600 17 C 4.004924 2.660169 3.566041 3.147080 3.440651 18 H 4.272123 3.419324 4.271011 4.131461 4.515817 19 C 4.627395 2.623205 2.879951 2.983712 2.556278 20 C 5.313647 3.597749 4.412565 3.595957 3.487930 21 O 5.223569 3.250700 3.093296 3.551828 2.874620 22 O 6.367621 4.718794 5.582054 4.502597 4.356741 23 O 5.601909 3.593388 4.104678 3.558795 3.060390 11 12 13 14 15 11 H 0.000000 12 C 2.173212 0.000000 13 H 2.931089 1.120993 0.000000 14 H 2.288975 1.123603 1.807184 0.000000 15 C 3.577263 3.065059 3.409088 4.108469 0.000000 16 H 4.389661 4.081776 4.505863 5.066307 1.119571 17 C 4.198894 2.839216 2.974990 3.867618 1.499287 18 H 5.122270 3.741864 3.935783 4.667280 2.223603 19 C 3.989178 3.595254 3.533595 4.687040 1.513692 20 C 4.705773 3.165799 2.748863 4.216476 2.396758 21 O 4.371847 4.468397 4.391310 5.489425 2.512657 22 O 5.566934 3.770574 3.094607 4.674921 3.608584 23 O 4.639945 3.654101 3.198761 4.745367 2.395122 16 17 18 19 20 16 H 0.000000 17 C 2.163499 0.000000 18 H 2.388987 1.104093 0.000000 19 C 2.175223 2.355668 3.198874 0.000000 20 C 3.191820 1.470510 2.181743 2.287951 0.000000 21 O 2.903213 3.566596 4.363315 1.220248 3.411149 22 O 4.368743 2.491967 2.927419 3.403307 1.220307 23 O 3.162891 2.346646 3.169165 1.397829 1.408577 21 22 23 21 O 0.000000 22 O 4.423389 0.000000 23 O 2.223105 2.222975 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 -1.407747 -1.328550 0.086391 2 1 0 -1.399596 -2.433844 0.045359 3 6 0 -2.430045 -0.691977 -0.690839 4 1 0 -3.218982 -1.276869 -1.172894 5 6 0 -2.319813 0.733606 -0.716053 6 1 0 -3.052543 1.385266 -1.202240 7 6 0 -1.169174 1.246387 -0.076317 8 1 0 -1.153746 2.365733 -0.111685 9 6 0 -1.075468 0.774542 1.381725 10 1 0 -0.124650 1.140773 1.848573 11 1 0 -1.927130 1.221870 1.956294 12 6 0 -1.160238 -0.744586 1.438822 13 1 0 -0.237466 -1.172738 1.909782 14 1 0 -2.034124 -1.061781 2.069847 15 6 0 0.184924 0.728208 -0.888409 16 1 0 0.152006 1.185976 -1.909587 17 6 0 0.321075 -0.761867 -0.983276 18 1 0 0.255480 -1.199243 -1.994919 19 6 0 1.450237 1.136686 -0.164949 20 6 0 1.510931 -1.149990 -0.211266 21 8 0 1.925308 2.217114 0.144871 22 8 0 2.045012 -2.204344 0.092454 23 8 0 2.193762 0.010992 0.200986 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2666670 0.8393591 0.6448116 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 468.7130818987 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 -0.000962 -0.003666 0.008719 Ang= -1.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.753742869936E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9984 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 0.047794038 -0.011502940 -0.025859361 2 1 0.007007332 0.000630804 -0.001800166 3 6 -0.001411694 0.089941016 -0.004680448 4 1 0.000797461 0.003855817 -0.001841387 5 6 -0.051262337 -0.108325588 -0.027734672 6 1 0.000189895 -0.002035176 -0.002082757 7 6 0.083324718 0.018138696 0.007994539 8 1 0.005686311 0.001873159 0.000413878 9 6 0.000576445 -0.002882805 -0.005952144 10 1 -0.000160234 -0.000390201 -0.001828663 11 1 0.000404187 0.000852041 -0.000060662 12 6 0.001156931 0.002951362 0.000850683 13 1 0.000535063 -0.000374591 -0.002160260 14 1 0.000496654 0.000964945 0.003986320 15 6 -0.028544315 0.013400809 0.015333981 16 1 -0.001902511 0.003642983 0.003159993 17 6 -0.060652294 -0.011321424 0.026721927 18 1 -0.006897891 -0.003660983 0.006750112 19 6 -0.003926701 0.001936962 0.003606154 20 6 0.004703069 0.001176554 -0.001251631 21 8 0.000612334 0.000613038 -0.000143184 22 8 -0.000501611 -0.001242621 0.001856441 23 8 0.001975148 0.001758141 0.004721307 ------------------------------------------------------------------- Cartesian Forces: Max 0.108325588 RMS 0.024028957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073872521 RMS 0.010457025 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 --- -0.03546 0.00204 0.00327 0.00738 0.00896 Eigenvalues --- 0.01198 0.01241 0.01602 0.01810 0.02241 Eigenvalues --- 0.02573 0.02726 0.03099 0.03331 0.03613 Eigenvalues --- 0.03679 0.03736 0.04010 0.04065 0.04243 Eigenvalues --- 0.04332 0.04528 0.04566 0.05629 0.06186 Eigenvalues --- 0.06771 0.06889 0.07280 0.07488 0.07641 Eigenvalues --- 0.09122 0.09547 0.09937 0.10275 0.11584 Eigenvalues --- 0.13835 0.15381 0.16972 0.18624 0.21084 Eigenvalues --- 0.25978 0.28655 0.30597 0.31881 0.32182 Eigenvalues --- 0.32240 0.32372 0.33074 0.33900 0.34897 Eigenvalues --- 0.35443 0.35909 0.36183 0.36875 0.38632 Eigenvalues --- 0.40776 0.41726 0.43260 0.50714 0.59829 Eigenvalues --- 0.72305 1.18914 1.19880 Eigenvectors required to have negative eigenvalues: R4 R11 R6 D3 D82 1 0.75953 0.19614 0.15020 -0.14036 0.12458 D8 D69 D34 D4 D9 1 -0.12319 -0.12078 0.11461 -0.11421 -0.11291 RFO step: Lambda0=5.056727989D-02 Lambda=-5.79238922D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.03963251 RMS(Int)= 0.00197116 Iteration 2 RMS(Cart)= 0.00246844 RMS(Int)= 0.00089910 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00089910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00089910 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09020 -0.00048 0.00000 -0.00984 -0.00984 2.08036 R2 2.70858 0.02155 0.00000 -0.00558 -0.00472 2.70386 R3 2.82281 0.00325 0.00000 -0.01349 -0.01271 2.81010 R4 3.98824 -0.06225 0.00000 0.21726 0.21694 4.20518 R5 2.06741 -0.00188 0.00000 0.00237 0.00237 2.06979 R6 2.70242 -0.07387 0.00000 -0.04192 -0.04157 2.66086 R7 2.06831 -0.00047 0.00000 0.00044 0.00044 2.06875 R8 2.66992 0.05917 0.00000 0.04509 0.04457 2.71449 R9 2.11651 0.00191 0.00000 0.00397 0.00397 2.12048 R10 2.90139 -0.00755 0.00000 -0.01385 -0.01425 2.88714 R11 3.14035 -0.05339 0.00000 -0.07921 -0.07940 3.06095 R12 2.11795 -0.00098 0.00000 0.00158 0.00158 2.11953 R13 2.11747 0.00000 0.00000 0.00105 0.00105 2.11852 R14 2.87723 -0.00310 0.00000 -0.00183 -0.00133 2.87590 R15 2.11837 -0.00025 0.00000 0.00187 0.00187 2.12024 R16 2.12330 0.00169 0.00000 0.00418 0.00418 2.12748 R17 2.11568 -0.00124 0.00000 -0.00067 -0.00067 2.11501 R18 2.83324 0.00120 0.00000 -0.01559 -0.01601 2.81723 R19 2.86046 -0.00052 0.00000 0.00592 0.00581 2.86628 R20 2.08643 -0.00413 0.00000 -0.01610 -0.01610 2.07033 R21 2.77886 0.00644 0.00000 -0.00579 -0.00545 2.77341 R22 2.30593 0.00075 0.00000 0.00070 0.00070 2.30663 R23 2.64151 0.00125 0.00000 -0.00330 -0.00377 2.63774 R24 2.30605 0.00127 0.00000 0.00140 0.00140 2.30745 R25 2.66183 0.00457 0.00000 0.00862 0.00841 2.67023 A1 2.01412 0.00343 0.00000 0.04974 0.04475 2.05887 A2 2.00757 -0.00086 0.00000 0.03161 0.02691 2.03448 A3 1.81675 0.00018 0.00000 -0.04292 -0.04156 1.77519 A4 2.02140 0.00133 0.00000 0.03218 0.02777 2.04917 A5 1.76213 -0.00421 0.00000 -0.06654 -0.06538 1.69675 A6 1.79075 -0.00148 0.00000 -0.05167 -0.05107 1.73967 A7 2.11277 -0.00126 0.00000 0.00230 0.00152 2.11429 A8 1.97939 0.00989 0.00000 0.02365 0.02451 2.00390 A9 2.19047 -0.00857 0.00000 -0.02470 -0.02548 2.16499 A10 2.15287 -0.00218 0.00000 -0.00476 -0.00480 2.14807 A11 2.00049 0.00011 0.00000 0.00912 0.00879 2.00928 A12 2.12970 0.00206 0.00000 -0.00479 -0.00481 2.12490 A13 1.93868 0.00768 0.00000 0.01409 0.01434 1.95302 A14 1.94783 -0.00100 0.00000 0.00877 0.00708 1.95490 A15 1.90621 -0.00744 0.00000 -0.01186 -0.01110 1.89511 A16 1.91377 -0.00136 0.00000 -0.00297 -0.00257 1.91120 A17 1.85978 -0.00098 0.00000 -0.01937 -0.01991 1.83987 A18 1.89496 0.00298 0.00000 0.00993 0.01069 1.90565 A19 1.92508 -0.00235 0.00000 -0.00800 -0.00763 1.91745 A20 1.89428 0.00226 0.00000 -0.00024 -0.00050 1.89379 A21 1.91648 -0.00145 0.00000 0.01642 0.01614 1.93262 A22 1.87629 -0.00005 0.00000 -0.00267 -0.00273 1.87356 A23 1.93654 0.00246 0.00000 -0.00618 -0.00593 1.93061 A24 1.91428 -0.00083 0.00000 0.00035 0.00024 1.91452 A25 1.94478 -0.00299 0.00000 0.00775 0.00863 1.95340 A26 1.94707 0.00032 0.00000 -0.00599 -0.00653 1.94054 A27 1.84340 0.00254 0.00000 0.00798 0.00799 1.85139 A28 1.92944 0.00073 0.00000 -0.00143 -0.00145 1.92799 A29 1.92413 0.00016 0.00000 -0.00393 -0.00448 1.91965 A30 1.87178 -0.00060 0.00000 -0.00455 -0.00442 1.86736 A31 1.86950 0.00064 0.00000 -0.01381 -0.01360 1.85590 A32 1.99854 -0.00444 0.00000 0.01089 0.01035 2.00889 A33 1.94274 -0.00347 0.00000 -0.03679 -0.03692 1.90581 A34 1.92978 0.00098 0.00000 0.02199 0.02181 1.95159 A35 1.92856 0.00089 0.00000 0.01438 0.01359 1.94215 A36 1.79521 0.00555 0.00000 0.00495 0.00548 1.80069 A37 1.73189 0.00820 0.00000 -0.00728 -0.00791 1.72399 A38 1.88532 -0.00683 0.00000 -0.06609 -0.06463 1.82069 A39 1.90272 -0.00060 0.00000 -0.04190 -0.04168 1.86104 A40 2.03341 0.00057 0.00000 0.04626 0.04442 2.07783 A41 1.87819 -0.00516 0.00000 -0.00158 -0.00247 1.87572 A42 2.00926 0.00422 0.00000 0.05366 0.05014 2.05940 A43 2.32639 0.00080 0.00000 -0.00156 -0.00154 2.32485 A44 1.93097 -0.00125 0.00000 -0.00311 -0.00323 1.92774 A45 2.02582 0.00045 0.00000 0.00469 0.00470 2.03053 A46 2.36434 -0.00101 0.00000 0.00306 0.00265 2.36698 A47 1.90536 0.00187 0.00000 0.00361 0.00415 1.90951 A48 2.01211 -0.00077 0.00000 -0.00545 -0.00585 2.00626 A49 1.90635 -0.00059 0.00000 -0.00509 -0.00538 1.90096 D1 0.13782 0.00107 0.00000 0.05247 0.05364 0.19146 D2 -3.03777 0.00282 0.00000 0.08982 0.09143 -2.94634 D3 -2.28096 -0.00353 0.00000 -0.10468 -0.10627 -2.38723 D4 0.82663 -0.00178 0.00000 -0.06733 -0.06847 0.75816 D5 2.08389 0.00016 0.00000 -0.01736 -0.01813 2.06576 D6 -1.09171 0.00191 0.00000 0.01999 0.01967 -1.07204 D7 3.06009 -0.00349 0.00000 -0.09111 -0.09134 2.96875 D8 0.89432 -0.00245 0.00000 -0.09056 -0.09098 0.80334 D9 -1.13367 -0.00337 0.00000 -0.08674 -0.08701 -1.22068 D10 -0.80160 0.00287 0.00000 0.07296 0.07372 -0.72789 D11 -2.96737 0.00390 0.00000 0.07350 0.07408 -2.89330 D12 1.28782 0.00298 0.00000 0.07733 0.07805 1.36587 D13 1.09981 -0.00244 0.00000 -0.02310 -0.02281 1.07700 D14 -1.06596 -0.00141 0.00000 -0.02255 -0.02245 -1.08841 D15 -3.09395 -0.00232 0.00000 -0.01873 -0.01848 -3.11243 D16 3.11917 0.00100 0.00000 0.01161 0.01166 3.13083 D17 0.99174 -0.00093 0.00000 -0.01078 -0.00988 0.98185 D18 -1.20315 -0.00128 0.00000 -0.00663 -0.00676 -1.20991 D19 1.02581 -0.00114 0.00000 -0.00034 0.00024 1.02605 D20 -1.10162 -0.00307 0.00000 -0.02273 -0.02130 -1.12292 D21 2.98668 -0.00342 0.00000 -0.01858 -0.01818 2.96850 D22 -1.06612 -0.00051 0.00000 0.00752 0.00664 -1.05947 D23 3.08964 -0.00244 0.00000 -0.01487 -0.01490 3.07474 D24 0.89475 -0.00279 0.00000 -0.01072 -0.01177 0.88298 D25 -3.06589 -0.00182 0.00000 -0.01526 -0.01534 -3.08123 D26 0.09205 -0.00138 0.00000 0.01468 0.01418 0.10622 D27 0.03992 0.00021 0.00000 0.02473 0.02437 0.06429 D28 -3.08533 0.00066 0.00000 0.05467 0.05388 -3.03145 D29 -3.12017 -0.00126 0.00000 0.02699 0.02728 -3.09289 D30 -0.97864 0.00178 0.00000 0.03953 0.03963 -0.93901 D31 1.11671 -0.00004 0.00000 0.04964 0.05007 1.16678 D32 0.03753 -0.00078 0.00000 0.05649 0.05637 0.09389 D33 2.17905 0.00226 0.00000 0.06903 0.06872 2.24777 D34 -2.00878 0.00044 0.00000 0.07915 0.07916 -1.92962 D35 3.08045 -0.00672 0.00000 -0.03558 -0.03532 3.04514 D36 -1.15142 -0.00678 0.00000 -0.04353 -0.04322 -1.19464 D37 0.94098 -0.00727 0.00000 -0.03350 -0.03353 0.90746 D38 -1.04702 0.00144 0.00000 -0.01363 -0.01378 -1.06081 D39 1.00429 0.00138 0.00000 -0.02157 -0.02169 0.98260 D40 3.09669 0.00089 0.00000 -0.01154 -0.01199 3.08470 D41 0.97850 0.00119 0.00000 -0.03283 -0.03302 0.94547 D42 3.02981 0.00113 0.00000 -0.04078 -0.04092 2.98888 D43 -1.16098 0.00064 0.00000 -0.03075 -0.03123 -1.19221 D44 1.12954 0.00472 0.00000 0.01879 0.01917 1.14871 D45 -1.01690 0.00593 0.00000 -0.00639 -0.00559 -1.02248 D46 -3.04369 0.00416 0.00000 0.00582 0.00643 -3.03726 D47 -0.96598 0.00019 0.00000 0.01961 0.01927 -0.94671 D48 -3.11242 0.00140 0.00000 -0.00556 -0.00549 -3.11791 D49 1.14397 -0.00037 0.00000 0.00664 0.00653 1.15050 D50 -3.02608 0.00078 0.00000 0.02842 0.02759 -2.99849 D51 1.11067 0.00199 0.00000 0.00324 0.00283 1.11349 D52 -0.91613 0.00022 0.00000 0.01544 0.01484 -0.90128 D53 -0.07188 -0.00170 0.00000 -0.02871 -0.02813 -0.10001 D54 2.10381 -0.00293 0.00000 -0.03190 -0.03141 2.07241 D55 -2.11282 -0.00312 0.00000 -0.04087 -0.04052 -2.15334 D56 -2.20456 0.00061 0.00000 -0.02566 -0.02545 -2.23001 D57 -0.02887 -0.00061 0.00000 -0.02884 -0.02873 -0.05759 D58 2.03769 -0.00080 0.00000 -0.03781 -0.03784 1.99985 D59 2.00829 -0.00033 0.00000 -0.01877 -0.01860 1.98970 D60 -2.09920 -0.00155 0.00000 -0.02195 -0.02188 -2.12108 D61 -0.03265 -0.00174 0.00000 -0.03092 -0.03099 -0.06363 D62 -0.01820 0.00110 0.00000 0.00050 0.00091 -0.01728 D63 1.99851 -0.00163 0.00000 -0.06359 -0.06382 1.93468 D64 -1.99829 -0.00004 0.00000 0.04992 0.05031 -1.94798 D65 -2.13176 0.00268 0.00000 -0.00586 -0.00561 -2.13737 D66 -0.11506 -0.00005 0.00000 -0.06995 -0.07035 -0.18540 D67 2.17133 0.00154 0.00000 0.04356 0.04379 2.21512 D68 2.09214 -0.00183 0.00000 -0.03535 -0.03510 2.05704 D69 -2.17434 -0.00456 0.00000 -0.09944 -0.09984 -2.27418 D70 0.11205 -0.00297 0.00000 0.01407 0.01430 0.12634 D71 -1.05892 -0.00138 0.00000 -0.00656 -0.00673 -1.06565 D72 2.08462 -0.00200 0.00000 -0.02170 -0.02203 2.06258 D73 1.01603 -0.00222 0.00000 -0.03808 -0.03832 0.97771 D74 -2.12361 -0.00284 0.00000 -0.05322 -0.05363 -2.17724 D75 3.07617 0.00234 0.00000 -0.00325 -0.00320 3.07297 D76 -0.06347 0.00172 0.00000 -0.01840 -0.01851 -0.08198 D77 1.21347 -0.00549 0.00000 -0.00523 -0.00555 1.20792 D78 -1.98951 -0.00351 0.00000 0.02150 0.02139 -1.96811 D79 3.07581 0.00128 0.00000 -0.03249 -0.03307 3.04274 D80 -0.12717 0.00327 0.00000 -0.00576 -0.00612 -0.13330 D81 -0.90773 0.00094 0.00000 0.07568 0.07688 -0.83085 D82 2.17248 0.00293 0.00000 0.10242 0.10383 2.27631 D83 -0.01242 -0.00015 0.00000 0.01577 0.01549 0.00307 D84 3.13075 -0.00066 0.00000 0.00350 0.00304 3.13380 D85 0.08691 -0.00172 0.00000 -0.00629 -0.00592 0.08098 D86 -3.10229 -0.00021 0.00000 0.01470 0.01511 -3.08717 Item Value Threshold Converged? Maximum Force 0.073873 0.000450 NO RMS Force 0.010457 0.000300 NO Maximum Displacement 0.140175 0.001800 NO RMS Displacement 0.039577 0.001200 NO Predicted change in Energy=-1.800053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.469016 -1.365451 0.180465 2 1 0 -1.405226 -2.461938 0.105792 3 6 0 -2.469285 -0.697250 -0.594272 4 1 0 -3.261782 -1.258305 -1.101039 5 6 0 -2.339024 0.703844 -0.645423 6 1 0 -3.059986 1.352757 -1.152931 7 6 0 -1.151970 1.228852 -0.030075 8 1 0 -1.127435 2.350364 -0.057259 9 6 0 -0.995065 0.750018 1.412252 10 1 0 -0.011114 1.096849 1.824011 11 1 0 -1.801570 1.220163 2.032994 12 6 0 -1.104757 -0.765809 1.491585 13 1 0 -0.153194 -1.207721 1.889186 14 1 0 -1.925540 -1.055400 2.205662 15 6 0 0.132142 0.749017 -0.892935 16 1 0 0.045280 1.248360 -1.890810 17 6 0 0.289951 -0.727602 -1.024141 18 1 0 0.132053 -1.194651 -2.002513 19 6 0 1.400523 1.169771 -0.175467 20 6 0 1.483256 -1.112689 -0.261477 21 8 0 1.856924 2.254643 0.148040 22 8 0 2.022113 -2.165161 0.043308 23 8 0 2.156326 0.050150 0.176046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100876 0.000000 3 C 1.430820 2.176335 0.000000 4 H 2.206296 2.520313 1.095285 0.000000 5 C 2.391858 3.385037 1.408065 2.215649 0.000000 6 H 3.420202 4.344481 2.205347 2.619363 1.094733 7 C 2.622070 3.701963 2.400730 3.432816 1.436448 8 H 3.739047 4.823070 3.372965 4.320580 2.127185 9 C 2.493419 3.491666 2.879938 3.935480 2.458125 10 H 3.299946 4.190559 3.887092 4.966842 3.416389 11 H 3.198102 4.174813 3.320368 4.254080 2.780173 12 C 1.487040 2.210781 2.493478 3.408373 2.872297 13 H 2.162404 2.514186 3.434009 4.313621 3.854371 14 H 2.099040 2.580413 2.874641 3.572253 3.375588 15 C 2.861270 3.697456 2.991372 3.948591 2.483941 16 H 3.662688 4.456086 3.433576 4.224189 2.744520 17 C 2.225285 2.675499 2.792686 3.591987 3.017279 18 H 2.712562 2.900723 2.999585 3.512097 3.398852 19 C 3.845555 4.597895 4.317010 5.337540 3.797651 20 C 2.995850 3.209157 3.988223 4.820940 4.249356 21 O 4.916097 5.734940 5.289686 6.332627 4.543186 22 O 3.584178 3.440731 4.768010 5.481922 5.265458 23 O 3.891922 4.358919 4.748503 5.718296 4.616308 6 7 8 9 10 6 H 0.000000 7 C 2.217359 0.000000 8 H 2.435256 1.122110 0.000000 9 C 3.347739 1.527811 2.176716 0.000000 10 H 4.268874 2.180965 2.521239 1.121604 0.000000 11 H 3.428018 2.162940 2.470015 1.121075 1.806824 12 C 3.912123 2.509253 3.479938 1.521860 2.185419 13 H 4.925440 3.258528 4.171063 2.183794 2.309866 14 H 4.285596 3.288577 4.166175 2.180555 2.905660 15 C 3.259107 1.619788 2.202090 2.566024 2.742864 16 H 3.193437 2.212719 2.439586 3.498697 3.718337 17 C 3.945448 2.625836 3.523879 3.125802 3.395766 18 H 4.171353 3.378253 4.235263 4.088123 4.462483 19 C 4.570017 2.557313 2.792551 2.904460 2.448662 20 C 5.245394 3.532815 4.341676 3.523226 3.385921 21 O 5.165455 3.183931 2.992943 3.463520 2.763862 22 O 6.295591 4.647527 5.506336 4.413121 4.236227 23 O 5.538310 3.518046 4.016031 3.456774 2.917047 11 12 13 14 15 11 H 0.000000 12 C 2.173191 0.000000 13 H 2.938103 1.121983 0.000000 14 H 2.285470 1.125813 1.806812 0.000000 15 C 3.538683 3.083918 3.413273 4.134160 0.000000 16 H 4.336806 4.101226 4.512217 5.096325 1.119216 17 C 4.185012 2.876725 2.985693 3.930328 1.490813 18 H 5.084835 3.731263 3.902161 4.686344 2.238082 19 C 3.890147 3.577983 3.511310 4.656593 1.516768 20 C 4.636473 3.145054 2.704136 4.208320 2.385413 21 O 4.243558 4.438446 4.365791 5.431135 2.515037 22 O 5.480860 3.719275 3.009304 4.635872 3.597357 23 O 4.525719 3.609861 3.138626 4.690759 2.393420 16 17 18 19 20 16 H 0.000000 17 C 2.171499 0.000000 18 H 2.447103 1.095573 0.000000 19 C 2.187524 2.356617 3.246168 0.000000 20 C 3.208902 1.467625 2.205374 2.285578 0.000000 21 O 2.907158 3.566959 4.415619 1.220617 3.412661 22 O 4.393269 2.491266 2.949509 3.399413 1.221048 23 O 3.188122 2.351320 3.223870 1.395833 1.413027 21 22 23 21 O 0.000000 22 O 4.424130 0.000000 23 O 2.224908 2.223339 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 -1.506577 -1.316994 0.134234 2 1 0 -1.483671 -2.415116 0.059856 3 6 0 -2.464944 -0.610603 -0.659361 4 1 0 -3.268400 -1.140603 -1.182052 5 6 0 -2.279763 0.784429 -0.706712 6 1 0 -2.965070 1.460737 -1.227674 7 6 0 -1.085640 1.263173 -0.067764 8 1 0 -1.017339 2.382908 -0.093471 9 6 0 -0.975634 0.778460 1.376937 10 1 0 0.012697 1.087021 1.808199 11 1 0 -1.775424 1.279290 1.982175 12 6 0 -1.145243 -0.732017 1.452766 13 1 0 -0.219412 -1.210361 1.868543 14 1 0 -1.990430 -0.989818 2.150371 15 6 0 0.195684 0.734266 -0.905724 16 1 0 0.147731 1.236715 -1.904669 17 6 0 0.298968 -0.747326 -1.035118 18 1 0 0.142390 -1.207811 -2.016808 19 6 0 1.465035 1.105683 -0.163174 20 6 0 1.461347 -1.178258 -0.249563 21 8 0 1.956507 2.172099 0.170170 22 8 0 1.953129 -2.250774 0.064791 23 8 0 2.170056 -0.042306 0.202089 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2617258 0.8504768 0.6533399 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 469.6202909813 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.003856 -0.005325 0.014488 Ang= -1.82 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) = -0.762130057295E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9984 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 0.043881233 -0.001757052 -0.028399691 2 1 0.003756406 -0.000477868 -0.001243496 3 6 0.000828530 0.064373689 -0.003140571 4 1 0.000621441 0.001718034 -0.000662723 5 6 -0.032534856 -0.076092741 -0.014623020 6 1 0.000830411 -0.000718417 -0.001319126 7 6 0.053809491 0.012537488 -0.000657628 8 1 0.001344446 0.001378896 0.001005594 9 6 -0.001472807 -0.002431779 -0.001949264 10 1 -0.000307524 -0.000380852 -0.000487582 11 1 0.000257372 0.000404902 0.000043542 12 6 -0.000791363 0.001578822 0.002096350 13 1 0.000563346 -0.000330094 -0.001816557 14 1 0.001022094 0.000857470 0.002786365 15 6 -0.020524506 0.012657056 0.010587011 16 1 0.000768382 0.001873751 0.001010588 17 6 -0.051767714 -0.013218926 0.029964635 18 1 -0.004494488 -0.003124026 0.003896349 19 6 -0.000527571 0.000280777 0.001552672 20 6 0.004239416 0.000887407 -0.003103099 21 8 0.000604728 0.000629966 -0.000511441 22 8 -0.000472337 -0.001272720 0.001373705 23 8 0.000365868 0.000626216 0.003597389 ------------------------------------------------------------------- Cartesian Forces: Max 0.076092741 RMS 0.017697807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054311907 RMS 0.007516488 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 --- -0.02627 0.00200 0.00334 0.00722 0.00898 Eigenvalues --- 0.01225 0.01243 0.01712 0.01854 0.02344 Eigenvalues --- 0.02594 0.02703 0.03126 0.03263 0.03592 Eigenvalues --- 0.03667 0.03715 0.03986 0.04051 0.04180 Eigenvalues --- 0.04324 0.04453 0.04574 0.05704 0.06085 Eigenvalues --- 0.06753 0.06893 0.07252 0.07632 0.07825 Eigenvalues --- 0.09076 0.09605 0.09917 0.10357 0.11611 Eigenvalues --- 0.13806 0.15328 0.16953 0.18564 0.20921 Eigenvalues --- 0.25816 0.28649 0.30584 0.31875 0.32174 Eigenvalues --- 0.32239 0.32370 0.33072 0.33897 0.34887 Eigenvalues --- 0.35448 0.35905 0.36185 0.36868 0.38613 Eigenvalues --- 0.40744 0.41709 0.43246 0.50672 0.59820 Eigenvalues --- 0.72224 1.18914 1.19881 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D4 D82 1 0.72263 0.33132 -0.14846 -0.12765 0.12328 D69 D10 D8 D12 D34 1 -0.12193 0.11881 -0.11707 0.11117 0.10805 RFO step: Lambda0=4.469954613D-02 Lambda=-3.63138614D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.03447916 RMS(Int)= 0.00177183 Iteration 2 RMS(Cart)= 0.00170014 RMS(Int)= 0.00104258 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00104258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08036 0.00078 0.00000 -0.00422 -0.00422 2.07614 R2 2.70386 0.01325 0.00000 -0.01108 -0.01041 2.69344 R3 2.81010 0.00297 0.00000 -0.01360 -0.01311 2.79699 R4 4.20518 -0.05431 0.00000 0.18849 0.18796 4.39314 R5 2.06979 -0.00102 0.00000 0.00467 0.00467 2.07446 R6 2.66086 -0.05300 0.00000 -0.06302 -0.06271 2.59814 R7 2.06875 -0.00036 0.00000 0.00282 0.00282 2.07157 R8 2.71449 0.03515 0.00000 0.02738 0.02702 2.74152 R9 2.12048 0.00138 0.00000 -0.00272 -0.00272 2.11776 R10 2.88714 -0.00261 0.00000 -0.01823 -0.01852 2.86862 R11 3.06095 -0.03463 0.00000 0.09786 0.09810 3.15905 R12 2.11953 -0.00057 0.00000 0.00140 0.00140 2.12092 R13 2.11852 0.00001 0.00000 0.00217 0.00217 2.12070 R14 2.87590 -0.00252 0.00000 -0.00201 -0.00178 2.87412 R15 2.12024 -0.00004 0.00000 0.00228 0.00228 2.12252 R16 2.12748 0.00080 0.00000 0.00367 0.00367 2.13115 R17 2.11501 -0.00012 0.00000 -0.00619 -0.00619 2.10882 R18 2.81723 0.00286 0.00000 -0.02095 -0.02091 2.79632 R19 2.86628 0.00054 0.00000 0.00236 0.00236 2.86864 R20 2.07033 -0.00150 0.00000 -0.01059 -0.01059 2.05974 R21 2.77341 0.00365 0.00000 -0.00926 -0.00898 2.76443 R22 2.30663 0.00065 0.00000 0.00077 0.00077 2.30741 R23 2.63774 0.00110 0.00000 -0.00110 -0.00158 2.63616 R24 2.30745 0.00123 0.00000 0.00198 0.00198 2.30943 R25 2.67023 0.00282 0.00000 0.00655 0.00622 2.67646 A1 2.05887 0.00237 0.00000 0.03602 0.02949 2.08836 A2 2.03448 -0.00081 0.00000 0.02323 0.01783 2.05231 A3 1.77519 -0.00079 0.00000 -0.06608 -0.06499 1.71020 A4 2.04917 -0.00045 0.00000 0.03452 0.03031 2.07947 A5 1.69675 -0.00235 0.00000 -0.06402 -0.06294 1.63381 A6 1.73967 0.00113 0.00000 -0.03944 -0.03857 1.70111 A7 2.11429 -0.00207 0.00000 -0.00790 -0.00841 2.10588 A8 2.00390 0.00717 0.00000 0.02747 0.02745 2.03135 A9 2.16499 -0.00510 0.00000 -0.01973 -0.02019 2.14480 A10 2.14807 -0.00088 0.00000 -0.00429 -0.00422 2.14385 A11 2.00928 0.00081 0.00000 0.01738 0.01654 2.02582 A12 2.12490 0.00005 0.00000 -0.01473 -0.01461 2.11028 A13 1.95302 0.00483 0.00000 0.02188 0.02154 1.97456 A14 1.95490 -0.00137 0.00000 0.02138 0.01930 1.97421 A15 1.89511 -0.00543 0.00000 -0.04076 -0.03980 1.85531 A16 1.91120 -0.00125 0.00000 0.00958 0.00956 1.92076 A17 1.83987 0.00104 0.00000 -0.01406 -0.01445 1.82542 A18 1.90565 0.00228 0.00000 -0.00127 -0.00044 1.90521 A19 1.91745 -0.00073 0.00000 0.00474 0.00524 1.92269 A20 1.89379 0.00163 0.00000 -0.00435 -0.00439 1.88940 A21 1.93262 -0.00176 0.00000 0.01551 0.01472 1.94734 A22 1.87356 -0.00028 0.00000 -0.00781 -0.00794 1.86562 A23 1.93061 0.00130 0.00000 -0.01071 -0.01047 1.92013 A24 1.91452 -0.00009 0.00000 0.00198 0.00211 1.91662 A25 1.95340 -0.00227 0.00000 0.00864 0.00864 1.96204 A26 1.94054 -0.00011 0.00000 -0.00689 -0.00712 1.93341 A27 1.85139 0.00228 0.00000 0.00899 0.00923 1.86062 A28 1.92799 0.00096 0.00000 0.00263 0.00276 1.93076 A29 1.91965 -0.00030 0.00000 -0.00796 -0.00814 1.91151 A30 1.86736 -0.00044 0.00000 -0.00603 -0.00603 1.86133 A31 1.85590 0.00171 0.00000 -0.02151 -0.02078 1.83511 A32 2.00889 -0.00513 0.00000 -0.02131 -0.02159 1.98730 A33 1.90581 -0.00006 0.00000 -0.01503 -0.01537 1.89044 A34 1.95159 0.00065 0.00000 0.03550 0.03487 1.98645 A35 1.94215 -0.00030 0.00000 0.02037 0.01953 1.96168 A36 1.80069 0.00308 0.00000 0.00353 0.00367 1.80436 A37 1.72399 0.00738 0.00000 0.01161 0.01139 1.73538 A38 1.82069 -0.00575 0.00000 -0.09437 -0.09301 1.72768 A39 1.86104 0.00023 0.00000 -0.04150 -0.04115 1.81989 A40 2.07783 0.00007 0.00000 0.04660 0.04433 2.12216 A41 1.87572 -0.00314 0.00000 0.00274 0.00206 1.87778 A42 2.05940 0.00216 0.00000 0.04765 0.04205 2.10145 A43 2.32485 0.00051 0.00000 -0.00007 -0.00015 2.32470 A44 1.92774 -0.00104 0.00000 -0.00352 -0.00344 1.92430 A45 2.03053 0.00053 0.00000 0.00345 0.00337 2.03389 A46 2.36698 -0.00094 0.00000 0.00318 0.00280 2.36978 A47 1.90951 0.00122 0.00000 0.00090 0.00139 1.91090 A48 2.00626 -0.00026 0.00000 -0.00340 -0.00377 2.00249 A49 1.90096 0.00027 0.00000 -0.00482 -0.00512 1.89584 D1 0.19146 0.00056 0.00000 0.05016 0.05116 0.24262 D2 -2.94634 0.00194 0.00000 0.09624 0.09753 -2.84881 D3 -2.38723 -0.00120 0.00000 -0.12751 -0.12901 -2.51624 D4 0.75816 0.00018 0.00000 -0.08142 -0.08264 0.67552 D5 2.06576 -0.00105 0.00000 -0.05461 -0.05493 2.01083 D6 -1.07204 0.00033 0.00000 -0.00853 -0.00856 -1.08060 D7 2.96875 -0.00131 0.00000 -0.08535 -0.08558 2.88318 D8 0.80334 -0.00080 0.00000 -0.09002 -0.09023 0.71311 D9 -1.22068 -0.00152 0.00000 -0.08448 -0.08467 -1.30536 D10 -0.72789 0.00145 0.00000 0.09389 0.09456 -0.63332 D11 -2.89330 0.00196 0.00000 0.08922 0.08991 -2.80339 D12 1.36587 0.00124 0.00000 0.09476 0.09546 1.46133 D13 1.07700 -0.00077 0.00000 0.00698 0.00678 1.08379 D14 -1.08841 -0.00027 0.00000 0.00230 0.00213 -1.08628 D15 -3.11243 -0.00099 0.00000 0.00784 0.00769 -3.10474 D16 3.13083 0.00014 0.00000 0.00923 0.00949 3.14032 D17 0.98185 -0.00091 0.00000 -0.01316 -0.01143 0.97043 D18 -1.20991 -0.00039 0.00000 0.00490 0.00432 -1.20559 D19 1.02605 -0.00141 0.00000 0.00922 0.00892 1.03497 D20 -1.12292 -0.00246 0.00000 -0.01317 -0.01200 -1.13492 D21 2.96850 -0.00194 0.00000 0.00489 0.00374 2.97224 D22 -1.05947 -0.00059 0.00000 -0.00012 -0.00045 -1.05992 D23 3.07474 -0.00164 0.00000 -0.02251 -0.02137 3.05337 D24 0.88298 -0.00112 0.00000 -0.00445 -0.00563 0.87735 D25 -3.08123 -0.00179 0.00000 -0.03625 -0.03642 -3.11765 D26 0.10622 -0.00138 0.00000 0.00386 0.00340 0.10962 D27 0.06429 -0.00038 0.00000 0.01132 0.01105 0.07533 D28 -3.03145 0.00004 0.00000 0.05143 0.05087 -2.98058 D29 -3.09289 -0.00031 0.00000 0.01881 0.01900 -3.07388 D30 -0.93901 0.00065 0.00000 0.06377 0.06419 -0.87482 D31 1.16678 -0.00101 0.00000 0.04839 0.04891 1.21569 D32 0.09389 0.00013 0.00000 0.05805 0.05772 0.15161 D33 2.24777 0.00108 0.00000 0.10301 0.10290 2.35067 D34 -1.92962 -0.00057 0.00000 0.08762 0.08762 -1.84200 D35 3.04514 -0.00433 0.00000 -0.05375 -0.05357 2.99157 D36 -1.19464 -0.00414 0.00000 -0.06298 -0.06271 -1.25735 D37 0.90746 -0.00429 0.00000 -0.05384 -0.05388 0.85357 D38 -1.06081 0.00001 0.00000 -0.00321 -0.00329 -1.06410 D39 0.98260 0.00021 0.00000 -0.01244 -0.01244 0.97016 D40 3.08470 0.00006 0.00000 -0.00330 -0.00361 3.08109 D41 0.94547 0.00183 0.00000 -0.01545 -0.01557 0.92990 D42 2.98888 0.00202 0.00000 -0.02469 -0.02472 2.96416 D43 -1.19221 0.00187 0.00000 -0.01554 -0.01589 -1.20810 D44 1.14871 0.00346 0.00000 0.01453 0.01530 1.16401 D45 -1.02248 0.00478 0.00000 -0.00050 0.00046 -1.02203 D46 -3.03726 0.00405 0.00000 0.01829 0.01868 -3.01858 D47 -0.94671 0.00002 0.00000 0.01748 0.01737 -0.92934 D48 -3.11791 0.00134 0.00000 0.00246 0.00253 -3.11538 D49 1.15050 0.00061 0.00000 0.02125 0.02076 1.17125 D50 -2.99849 -0.00020 0.00000 0.01447 0.01415 -2.98434 D51 1.11349 0.00112 0.00000 -0.00056 -0.00069 1.11281 D52 -0.90128 0.00039 0.00000 0.01824 0.01754 -0.88375 D53 -0.10001 -0.00080 0.00000 -0.02826 -0.02780 -0.12780 D54 2.07241 -0.00189 0.00000 -0.02898 -0.02868 2.04373 D55 -2.15334 -0.00203 0.00000 -0.03968 -0.03938 -2.19271 D56 -2.23001 0.00044 0.00000 -0.03753 -0.03726 -2.26727 D57 -0.05759 -0.00065 0.00000 -0.03825 -0.03814 -0.09574 D58 1.99985 -0.00078 0.00000 -0.04895 -0.04884 1.95101 D59 1.98970 0.00006 0.00000 -0.02265 -0.02252 1.96717 D60 -2.12108 -0.00103 0.00000 -0.02336 -0.02341 -2.14448 D61 -0.06363 -0.00117 0.00000 -0.03406 -0.03410 -0.09774 D62 -0.01728 0.00061 0.00000 0.00034 0.00074 -0.01655 D63 1.93468 -0.00144 0.00000 -0.08788 -0.08822 1.84646 D64 -1.94798 -0.00165 0.00000 0.04006 0.04038 -1.90760 D65 -2.13737 0.00170 0.00000 0.01705 0.01773 -2.11964 D66 -0.18540 -0.00035 0.00000 -0.07118 -0.07123 -0.25664 D67 2.21512 -0.00057 0.00000 0.05677 0.05737 2.27249 D68 2.05704 -0.00010 0.00000 -0.02688 -0.02655 2.03049 D69 -2.27418 -0.00216 0.00000 -0.11511 -0.11551 -2.38969 D70 0.12634 -0.00237 0.00000 0.01284 0.01309 0.13944 D71 -1.06565 -0.00255 0.00000 -0.03612 -0.03625 -1.10190 D72 2.06258 -0.00310 0.00000 -0.05026 -0.05048 2.01210 D73 0.97771 -0.00067 0.00000 -0.05969 -0.05984 0.91786 D74 -2.17724 -0.00123 0.00000 -0.07383 -0.07407 -2.25131 D75 3.07297 0.00176 0.00000 -0.00556 -0.00558 3.06739 D76 -0.08198 0.00120 0.00000 -0.01970 -0.01981 -0.10179 D77 1.20792 -0.00537 0.00000 -0.02650 -0.02688 1.18104 D78 -1.96811 -0.00430 0.00000 0.00071 0.00060 -1.96751 D79 3.04274 0.00175 0.00000 -0.02930 -0.02996 3.01278 D80 -0.13330 0.00282 0.00000 -0.00209 -0.00248 -0.13578 D81 -0.83085 0.00054 0.00000 0.09683 0.09822 -0.73262 D82 2.27631 0.00161 0.00000 0.12404 0.12570 2.40201 D83 0.00307 0.00026 0.00000 0.01929 0.01903 0.02209 D84 3.13380 -0.00019 0.00000 0.00778 0.00741 3.14121 D85 0.08098 -0.00173 0.00000 -0.01115 -0.01078 0.07020 D86 -3.08717 -0.00093 0.00000 0.00996 0.01044 -3.07674 Item Value Threshold Converged? Maximum Force 0.054312 0.000450 NO RMS Force 0.007516 0.000300 NO Maximum Displacement 0.159936 0.001800 NO RMS Displacement 0.034407 0.001200 NO Predicted change in Energy= 5.521699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523556 -1.380702 0.223297 2 1 0 -1.393904 -2.465519 0.107616 3 6 0 -2.467837 -0.692352 -0.592800 4 1 0 -3.220827 -1.247363 -1.167290 5 6 0 -2.335959 0.674552 -0.659660 6 1 0 -3.017230 1.309855 -1.237565 7 6 0 -1.168331 1.235167 -0.006188 8 1 0 -1.145278 2.355328 -0.030893 9 6 0 -0.988412 0.742168 1.418219 10 1 0 0.003477 1.078466 1.821598 11 1 0 -1.778639 1.218015 2.057356 12 6 0 -1.098852 -0.772307 1.503997 13 1 0 -0.130968 -1.220248 1.856277 14 1 0 -1.880511 -1.050493 2.267836 15 6 0 0.150930 0.766603 -0.919738 16 1 0 0.034445 1.298094 -1.894042 17 6 0 0.296511 -0.699944 -1.052788 18 1 0 0.055283 -1.215686 -1.982225 19 6 0 1.412261 1.179456 -0.182871 20 6 0 1.460813 -1.101996 -0.263647 21 8 0 1.872448 2.261973 0.144684 22 8 0 1.967603 -2.162186 0.072029 23 8 0 2.140136 0.051933 0.197798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098645 0.000000 3 C 1.425309 2.188158 0.000000 4 H 2.198236 2.539082 1.097757 0.000000 5 C 2.379849 3.366932 1.374878 2.175876 0.000000 6 H 3.406504 4.324136 2.174025 2.566272 1.096227 7 C 2.649833 3.709301 2.397532 3.424011 1.450748 8 H 3.763725 4.829241 3.369460 4.310300 2.153620 9 C 2.494152 3.488748 2.879365 3.953071 2.477506 10 H 3.306645 4.177348 3.882333 4.973839 3.434058 11 H 3.190951 4.185443 3.338836 4.307707 2.826329 12 C 1.480105 2.214476 2.505408 3.444449 2.881882 13 H 2.152132 2.490688 3.426020 4.323185 3.844762 14 H 2.101570 2.627858 2.942186 3.692601 3.428330 15 C 2.953194 3.726739 3.015524 3.935237 2.502146 16 H 3.753190 4.495731 3.452032 4.195749 2.744325 17 C 2.324751 2.705790 2.802368 3.561523 2.995611 18 H 2.717406 2.833667 2.927545 3.376096 3.322683 19 C 3.916428 4.609208 4.327456 5.322034 3.812009 20 C 3.036651 3.185348 3.963640 4.770268 4.210514 21 O 4.980773 5.746269 5.301886 6.322829 4.569197 22 O 3.580753 3.375353 4.719697 5.412266 5.206064 23 O 3.933921 4.339947 4.734177 5.682567 4.599818 6 7 8 9 10 6 H 0.000000 7 C 2.222677 0.000000 8 H 2.460341 1.120671 0.000000 9 C 3.389920 1.518010 2.174125 0.000000 10 H 4.305426 2.176808 2.526210 1.122343 0.000000 11 H 3.521228 2.151972 2.460774 1.122224 1.803052 12 C 3.941032 2.513053 3.484271 1.520917 2.177466 13 H 4.929887 3.251763 4.168331 2.185905 2.302903 14 H 4.376209 3.301913 4.174247 2.175160 2.877674 15 C 3.230073 1.671699 2.234782 2.600911 2.762955 16 H 3.121509 2.239335 2.445571 3.510892 3.722254 17 C 3.879988 2.643064 3.529548 3.136333 3.392743 18 H 4.046382 3.377667 4.242781 4.060236 4.442396 19 C 4.555192 2.587234 2.819003 2.918551 2.452094 20 C 5.178649 3.527182 4.335778 3.496901 3.350594 21 O 5.169728 3.213010 3.024270 3.480835 2.775928 22 O 6.214391 4.624090 5.487126 4.357238 4.173800 23 O 5.499187 3.519604 4.018940 3.428362 2.873292 11 12 13 14 15 11 H 0.000000 12 C 2.174787 0.000000 13 H 2.949640 1.123189 0.000000 14 H 2.280528 1.127754 1.805298 0.000000 15 C 3.576325 3.131245 3.425391 4.193951 0.000000 16 H 4.348245 4.137341 4.520432 5.148218 1.115939 17 C 4.202120 2.913662 2.985987 3.986083 1.479748 18 H 5.060078 3.698968 3.843022 4.673073 2.251110 19 C 3.898968 3.600083 3.506888 4.671294 1.518017 20 C 4.611242 3.128122 2.653644 4.192315 2.374429 21 O 4.251893 4.459059 4.366816 5.437362 2.516495 22 O 5.422325 3.658613 2.911149 4.567868 3.586323 23 O 4.491604 3.588395 3.086570 4.654676 2.390937 16 17 18 19 20 16 H 0.000000 17 C 2.183699 0.000000 18 H 2.515412 1.089970 0.000000 19 C 2.200128 2.352403 3.288734 0.000000 20 C 3.233133 1.462871 2.223050 2.283398 0.000000 21 O 2.909248 3.562368 4.463176 1.221026 3.413570 22 O 4.424486 2.489160 2.961890 3.397051 1.222096 23 O 3.219107 2.351221 3.271998 1.394998 1.416320 21 22 23 21 O 0.000000 22 O 4.425779 0.000000 23 O 2.226826 2.224390 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 -1.595066 -1.287417 0.157711 2 1 0 -1.538036 -2.376873 0.027889 3 6 0 -2.475864 -0.524573 -0.663124 4 1 0 -3.255128 -1.018520 -1.257962 5 6 0 -2.249570 0.830834 -0.707344 6 1 0 -2.875730 1.519390 -1.286590 7 6 0 -1.057673 1.300786 -0.026760 8 1 0 -0.957551 2.416950 -0.034291 9 6 0 -0.936385 0.776910 1.392817 10 1 0 0.069141 1.038636 1.817166 11 1 0 -1.703017 1.297035 2.026165 12 6 0 -1.151723 -0.727439 1.454083 13 1 0 -0.222966 -1.245665 1.815200 14 1 0 -1.963579 -0.961807 2.200937 15 6 0 0.241878 0.755374 -0.925798 16 1 0 0.178784 1.307055 -1.893779 17 6 0 0.288956 -0.715726 -1.078451 18 1 0 0.028953 -1.200752 -2.019292 19 6 0 1.515698 1.070335 -0.162540 20 6 0 1.409292 -1.207723 -0.276717 21 8 0 2.043244 2.114030 0.188600 22 8 0 1.836466 -2.304779 0.051169 23 8 0 2.158023 -0.109703 0.212891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529281 0.8492520 0.6554376 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 469.2971316205 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999854 -0.006114 -0.001004 0.015935 Ang= -1.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.687053411906E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 0.9985 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 0.042250252 0.002317958 -0.029878592 2 1 0.000197498 -0.001306337 0.000203051 3 6 -0.002185271 0.021963412 -0.001193739 4 1 -0.000053414 -0.000056632 0.000415545 5 6 -0.013366817 -0.027891199 -0.007507732 6 1 0.000923624 0.000556812 -0.000637832 7 6 0.047324969 0.004901098 -0.015553504 8 1 0.000337788 -0.000330268 0.000126313 9 6 -0.000886281 -0.001700394 -0.000572827 10 1 0.000023816 0.000102878 -0.000922168 11 1 -0.000075801 -0.000233738 0.000047954 12 6 -0.002983329 0.000498908 0.004263545 13 1 0.000676474 0.000033986 -0.001547269 14 1 0.001215033 0.000382888 0.001682217 15 6 -0.027790440 0.013970307 0.017511511 16 1 0.000900858 0.000959619 0.001164678 17 6 -0.044725252 -0.011874080 0.029711713 18 1 -0.002381413 -0.002040395 0.001883365 19 6 -0.003357882 0.000216514 0.001999905 20 6 0.004248517 0.000225759 -0.003417498 21 8 0.000473118 0.000201201 -0.000948511 22 8 -0.000396540 -0.001121820 0.000834083 23 8 -0.000369504 0.000223522 0.002335791 ------------------------------------------------------------------- Cartesian Forces: Max 0.047324969 RMS 0.012684811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048301610 RMS 0.005569156 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 --- -0.02270 0.00175 0.00329 0.00692 0.00872 Eigenvalues --- 0.01213 0.01303 0.01738 0.01839 0.02205 Eigenvalues --- 0.02578 0.02909 0.03063 0.03309 0.03559 Eigenvalues --- 0.03626 0.03735 0.03946 0.04020 0.04066 Eigenvalues --- 0.04313 0.04358 0.04570 0.05940 0.05953 Eigenvalues --- 0.06729 0.06892 0.07218 0.07627 0.07889 Eigenvalues --- 0.09007 0.09611 0.09897 0.10222 0.11725 Eigenvalues --- 0.13746 0.15265 0.17005 0.18488 0.21431 Eigenvalues --- 0.26356 0.28611 0.30573 0.31881 0.32220 Eigenvalues --- 0.32254 0.32371 0.33069 0.33897 0.34932 Eigenvalues --- 0.35424 0.35895 0.36182 0.36911 0.38613 Eigenvalues --- 0.40701 0.41731 0.43242 0.50638 0.59809 Eigenvalues --- 0.72152 1.18914 1.19878 Eigenvectors required to have negative eigenvalues: R4 R6 D3 D82 D69 1 0.70404 0.18167 -0.16392 0.15107 -0.14771 D8 D4 D7 D9 D81 1 -0.14390 -0.14047 -0.13306 -0.13189 0.12947 RFO step: Lambda0=3.104544687D-02 Lambda=-3.73197264D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.527 Iteration 1 RMS(Cart)= 0.04738125 RMS(Int)= 0.00162168 Iteration 2 RMS(Cart)= 0.00154123 RMS(Int)= 0.00099230 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00099229 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00099229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07614 0.00129 0.00000 -0.00073 -0.00073 2.07540 R2 2.69344 0.00669 0.00000 -0.01644 -0.01554 2.67791 R3 2.79699 0.00355 0.00000 -0.00566 -0.00497 2.79203 R4 4.39314 -0.04830 0.00000 0.12737 0.12708 4.52022 R5 2.07446 -0.00015 0.00000 0.00112 0.00112 2.07558 R6 2.59814 -0.01591 0.00000 0.05388 0.05447 2.65261 R7 2.07157 0.00008 0.00000 -0.00228 -0.00228 2.06929 R8 2.74152 0.01618 0.00000 0.02019 0.01984 2.76135 R9 2.11776 -0.00033 0.00000 0.00586 0.00586 2.12362 R10 2.86862 -0.00018 0.00000 0.00993 0.00946 2.87808 R11 3.15905 -0.04218 0.00000 -0.20209 -0.20229 2.95676 R12 2.12092 -0.00028 0.00000 0.00178 0.00178 2.12270 R13 2.12070 -0.00002 0.00000 -0.00033 -0.00033 2.12037 R14 2.87412 0.00027 0.00000 -0.00348 -0.00323 2.87089 R15 2.12252 0.00008 0.00000 0.00342 0.00342 2.12594 R16 2.13115 0.00020 0.00000 0.00120 0.00120 2.13234 R17 2.10882 -0.00065 0.00000 0.00379 0.00379 2.11260 R18 2.79632 0.00480 0.00000 -0.00436 -0.00480 2.79152 R19 2.86864 -0.00178 0.00000 0.00798 0.00782 2.87645 R20 2.05974 -0.00011 0.00000 -0.00717 -0.00717 2.05258 R21 2.76443 0.00221 0.00000 -0.01142 -0.01106 2.75337 R22 2.30741 0.00010 0.00000 0.00030 0.00030 2.30771 R23 2.63616 0.00098 0.00000 -0.00435 -0.00482 2.63134 R24 2.30943 0.00104 0.00000 0.00179 0.00179 2.31122 R25 2.67646 0.00141 0.00000 0.00774 0.00759 2.68404 A1 2.08836 0.00060 0.00000 0.02149 0.01622 2.10458 A2 2.05231 -0.00038 0.00000 0.01310 0.00805 2.06036 A3 1.71020 0.00215 0.00000 -0.04063 -0.04034 1.66986 A4 2.07947 -0.00001 0.00000 0.02669 0.02186 2.10134 A5 1.63381 -0.00132 0.00000 -0.06407 -0.06273 1.57108 A6 1.70111 -0.00136 0.00000 -0.05789 -0.05715 1.64396 A7 2.10588 -0.00124 0.00000 0.00429 0.00318 2.10907 A8 2.03135 0.00208 0.00000 0.01180 0.01301 2.04436 A9 2.14480 -0.00089 0.00000 -0.01813 -0.01913 2.12567 A10 2.14385 0.00078 0.00000 -0.00360 -0.00404 2.13981 A11 2.02582 -0.00005 0.00000 -0.00381 -0.00379 2.02203 A12 2.11028 -0.00077 0.00000 0.00417 0.00380 2.11408 A13 1.97456 0.00179 0.00000 -0.00361 -0.00327 1.97129 A14 1.97421 -0.00077 0.00000 -0.00211 -0.00355 1.97066 A15 1.85531 -0.00212 0.00000 0.00370 0.00399 1.85930 A16 1.92076 0.00010 0.00000 -0.01204 -0.01186 1.90890 A17 1.82542 0.00132 0.00000 -0.00086 -0.00117 1.82425 A18 1.90521 -0.00030 0.00000 0.01685 0.01772 1.92293 A19 1.92269 -0.00136 0.00000 -0.00859 -0.00825 1.91444 A20 1.88940 0.00091 0.00000 -0.00039 -0.00078 1.88862 A21 1.94734 0.00017 0.00000 0.01778 0.01774 1.96508 A22 1.86562 0.00022 0.00000 -0.00256 -0.00257 1.86304 A23 1.92013 0.00022 0.00000 -0.00966 -0.00956 1.91057 A24 1.91662 -0.00014 0.00000 0.00273 0.00260 1.91922 A25 1.96204 -0.00113 0.00000 0.00949 0.01057 1.97261 A26 1.93341 -0.00033 0.00000 -0.01000 -0.01062 1.92279 A27 1.86062 0.00155 0.00000 0.01006 0.00998 1.87060 A28 1.93076 -0.00030 0.00000 -0.00485 -0.00494 1.92582 A29 1.91151 0.00054 0.00000 0.00026 -0.00041 1.91110 A30 1.86133 -0.00019 0.00000 -0.00506 -0.00487 1.85646 A31 1.83511 0.00056 0.00000 -0.00412 -0.00392 1.83120 A32 1.98730 -0.00116 0.00000 0.00746 0.00661 1.99391 A33 1.89044 -0.00147 0.00000 -0.01824 -0.01811 1.87233 A34 1.98645 0.00027 0.00000 0.01474 0.01471 2.00116 A35 1.96168 0.00019 0.00000 0.00280 0.00248 1.96416 A36 1.80436 0.00146 0.00000 -0.00398 -0.00342 1.80094 A37 1.73538 0.00626 0.00000 0.00682 0.00644 1.74182 A38 1.72768 -0.00361 0.00000 -0.09463 -0.09303 1.63465 A39 1.81989 -0.00076 0.00000 -0.03793 -0.03751 1.78238 A40 2.12216 0.00005 0.00000 0.04142 0.03866 2.16082 A41 1.87778 -0.00203 0.00000 0.00460 0.00366 1.88144 A42 2.10145 0.00112 0.00000 0.03666 0.03086 2.13231 A43 2.32470 -0.00011 0.00000 -0.00508 -0.00493 2.31977 A44 1.92430 -0.00005 0.00000 -0.00071 -0.00099 1.92331 A45 2.03389 0.00018 0.00000 0.00579 0.00592 2.03981 A46 2.36978 -0.00066 0.00000 0.00382 0.00345 2.37323 A47 1.91090 0.00034 0.00000 0.00020 0.00070 1.91160 A48 2.00249 0.00033 0.00000 -0.00389 -0.00428 1.99821 A49 1.89584 0.00068 0.00000 -0.00201 -0.00236 1.89348 D1 0.24262 -0.00014 0.00000 0.06809 0.06845 0.31107 D2 -2.84881 0.00120 0.00000 0.11287 0.11363 -2.73518 D3 -2.51624 -0.00065 0.00000 -0.11300 -0.11396 -2.63020 D4 0.67552 0.00069 0.00000 -0.06822 -0.06878 0.60674 D5 2.01083 0.00169 0.00000 -0.01340 -0.01366 1.99717 D6 -1.08060 0.00303 0.00000 0.03138 0.03152 -1.04908 D7 2.88318 -0.00102 0.00000 -0.10341 -0.10337 2.77981 D8 0.71311 0.00047 0.00000 -0.09649 -0.09661 0.61650 D9 -1.30536 0.00000 0.00000 -0.09104 -0.09094 -1.39630 D10 -0.63332 -0.00031 0.00000 0.07572 0.07619 -0.55713 D11 -2.80339 0.00118 0.00000 0.08263 0.08295 -2.72044 D12 1.46133 0.00071 0.00000 0.08809 0.08861 1.54995 D13 1.08379 -0.00264 0.00000 -0.02693 -0.02678 1.05701 D14 -1.08628 -0.00115 0.00000 -0.02002 -0.02002 -1.10630 D15 -3.10474 -0.00163 0.00000 -0.01456 -0.01436 -3.11910 D16 3.14032 0.00028 0.00000 0.01396 0.01409 -3.12877 D17 0.97043 -0.00057 0.00000 -0.00271 -0.00163 0.96879 D18 -1.20559 0.00000 0.00000 0.01072 0.00986 -1.19573 D19 1.03497 -0.00041 0.00000 0.01120 0.01191 1.04688 D20 -1.13492 -0.00125 0.00000 -0.00548 -0.00381 -1.13874 D21 2.97224 -0.00068 0.00000 0.00795 0.00768 2.97992 D22 -1.05992 0.00005 0.00000 0.00463 0.00387 -1.05605 D23 3.05337 -0.00079 0.00000 -0.01205 -0.01185 3.04151 D24 0.87735 -0.00022 0.00000 0.00138 -0.00036 0.87699 D25 -3.11765 -0.00155 0.00000 -0.02362 -0.02369 -3.14134 D26 0.10962 -0.00099 0.00000 0.01906 0.01863 0.12825 D27 0.07533 -0.00017 0.00000 0.02152 0.02123 0.09657 D28 -2.98058 0.00039 0.00000 0.06420 0.06356 -2.91703 D29 -3.07388 -0.00040 0.00000 0.04985 0.05000 -3.02388 D30 -0.87482 0.00059 0.00000 0.02853 0.02823 -0.84660 D31 1.21569 -0.00162 0.00000 0.05052 0.05070 1.26639 D32 0.15161 0.00007 0.00000 0.09205 0.09205 0.24366 D33 2.35067 0.00106 0.00000 0.07073 0.07028 2.42095 D34 -1.84200 -0.00116 0.00000 0.09272 0.09276 -1.74924 D35 2.99157 -0.00185 0.00000 -0.01282 -0.01266 2.97891 D36 -1.25735 -0.00181 0.00000 -0.02087 -0.02070 -1.27805 D37 0.85357 -0.00128 0.00000 -0.00668 -0.00675 0.84683 D38 -1.06410 0.00003 0.00000 -0.02922 -0.02929 -1.09339 D39 0.97016 0.00006 0.00000 -0.03726 -0.03732 0.93284 D40 3.08109 0.00059 0.00000 -0.02307 -0.02337 3.05772 D41 0.92990 0.00149 0.00000 -0.02743 -0.02744 0.90246 D42 2.96416 0.00153 0.00000 -0.03547 -0.03547 2.92869 D43 -1.20810 0.00206 0.00000 -0.02128 -0.02152 -1.22962 D44 1.16401 0.00211 0.00000 0.00799 0.00825 1.17226 D45 -1.02203 0.00210 0.00000 -0.01251 -0.01192 -1.03395 D46 -3.01858 0.00189 0.00000 -0.00022 0.00007 -3.01851 D47 -0.92934 0.00042 0.00000 0.01080 0.01069 -0.91866 D48 -3.11538 0.00042 0.00000 -0.00970 -0.00948 -3.12486 D49 1.17125 0.00021 0.00000 0.00259 0.00251 1.17376 D50 -2.98434 -0.00025 0.00000 0.01720 0.01664 -2.96770 D51 1.11281 -0.00026 0.00000 -0.00330 -0.00353 1.10928 D52 -0.88375 -0.00047 0.00000 0.00899 0.00846 -0.87528 D53 -0.12780 -0.00035 0.00000 -0.04318 -0.04257 -0.17037 D54 2.04373 -0.00185 0.00000 -0.05295 -0.05246 1.99127 D55 -2.19271 -0.00194 0.00000 -0.06185 -0.06154 -2.25426 D56 -2.26727 0.00112 0.00000 -0.03762 -0.03737 -2.30464 D57 -0.09574 -0.00039 0.00000 -0.04739 -0.04726 -0.14300 D58 1.95101 -0.00047 0.00000 -0.05629 -0.05634 1.89466 D59 1.96717 0.00080 0.00000 -0.03039 -0.03012 1.93705 D60 -2.14448 -0.00070 0.00000 -0.04015 -0.04002 -2.18450 D61 -0.09774 -0.00078 0.00000 -0.04906 -0.04910 -0.14683 D62 -0.01655 0.00019 0.00000 -0.00080 -0.00062 -0.01717 D63 1.84646 0.00011 0.00000 -0.09739 -0.09803 1.74843 D64 -1.90760 -0.00086 0.00000 0.03645 0.03659 -1.87101 D65 -2.11964 0.00012 0.00000 -0.01245 -0.01216 -2.13180 D66 -0.25664 0.00004 0.00000 -0.10904 -0.10957 -0.36620 D67 2.27249 -0.00092 0.00000 0.02479 0.02505 2.29754 D68 2.03049 -0.00125 0.00000 -0.02147 -0.02122 2.00927 D69 -2.38969 -0.00133 0.00000 -0.11806 -0.11863 -2.50831 D70 0.13944 -0.00229 0.00000 0.01578 0.01599 0.15543 D71 -1.10190 -0.00074 0.00000 -0.02977 -0.03012 -1.13203 D72 2.01210 -0.00012 0.00000 -0.02948 -0.03003 1.98208 D73 0.91786 -0.00085 0.00000 -0.04446 -0.04455 0.87332 D74 -2.25131 -0.00023 0.00000 -0.04417 -0.04445 -2.29576 D75 3.06739 0.00053 0.00000 -0.02758 -0.02747 3.03991 D76 -0.10179 0.00115 0.00000 -0.02729 -0.02737 -0.12917 D77 1.18104 -0.00422 0.00000 -0.02085 -0.02085 1.16020 D78 -1.96751 -0.00311 0.00000 0.00617 0.00631 -1.96121 D79 3.01278 0.00170 0.00000 -0.02674 -0.02726 2.98551 D80 -0.13578 0.00280 0.00000 0.00028 -0.00011 -0.13589 D81 -0.73262 0.00032 0.00000 0.10738 0.10817 -0.62445 D82 2.40201 0.00143 0.00000 0.13440 0.13532 2.53733 D83 0.02209 0.00039 0.00000 0.02897 0.02872 0.05081 D84 3.14121 0.00089 0.00000 0.02903 0.02863 -3.11335 D85 0.07020 -0.00178 0.00000 -0.01855 -0.01819 0.05201 D86 -3.07674 -0.00093 0.00000 0.00223 0.00257 -3.07417 Item Value Threshold Converged? Maximum Force 0.048302 0.000450 NO RMS Force 0.005569 0.000300 NO Maximum Displacement 0.186812 0.001800 NO RMS Displacement 0.047634 0.001200 NO Predicted change in Energy=-2.815956D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576190 -1.416345 0.261740 2 1 0 -1.386940 -2.488109 0.114523 3 6 0 -2.468791 -0.718246 -0.589174 4 1 0 -3.196587 -1.260173 -1.208046 5 6 0 -2.300521 0.671563 -0.691604 6 1 0 -2.939521 1.298338 -1.322398 7 6 0 -1.115376 1.219981 -0.035931 8 1 0 -1.090724 2.343454 -0.043754 9 6 0 -0.943760 0.720844 1.392700 10 1 0 0.060940 1.034522 1.785062 11 1 0 -1.713400 1.224866 2.035052 12 6 0 -1.082406 -0.787896 1.504384 13 1 0 -0.102712 -1.249117 1.809509 14 1 0 -1.819949 -1.038934 2.320638 15 6 0 0.112507 0.794533 -0.907381 16 1 0 -0.009011 1.353134 -1.868107 17 6 0 0.271221 -0.666210 -1.059632 18 1 0 -0.043573 -1.219843 -1.939506 19 6 0 1.367867 1.203104 -0.149691 20 6 0 1.412050 -1.076857 -0.251681 21 8 0 1.826820 2.286917 0.175891 22 8 0 1.904199 -2.140223 0.098856 23 8 0 2.077463 0.073509 0.249552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098256 0.000000 3 C 1.417087 2.190436 0.000000 4 H 2.193250 2.555746 1.098350 0.000000 5 C 2.406840 3.386443 1.403700 2.191175 0.000000 6 H 3.426028 4.337330 2.196774 2.573934 1.095020 7 C 2.692800 3.721064 2.427866 3.443320 1.461246 8 H 3.803300 4.843222 3.401552 4.333170 2.162993 9 C 2.499323 3.482460 2.885225 3.970332 2.487479 10 H 3.317749 4.158845 3.886996 4.983553 3.441237 11 H 3.184252 4.192993 3.351546 4.346602 2.843503 12 C 1.477476 2.217020 2.511952 3.471323 2.904512 13 H 2.143523 2.461162 3.410841 4.321784 3.843819 14 H 2.107349 2.674799 2.998473 3.794165 3.497192 15 C 3.017702 3.750783 3.008796 3.906702 2.425775 16 H 3.829140 4.537032 3.460752 4.174409 2.664530 17 C 2.391998 2.729003 2.780595 3.521436 2.922146 18 H 2.689425 2.762637 2.820758 3.236998 3.198201 19 C 3.962103 4.613439 4.313314 5.293589 3.746102 20 C 3.050973 3.155960 3.911961 4.710390 4.127190 21 O 5.030109 5.756118 5.297981 6.303312 4.516289 22 O 3.558601 3.309512 4.649564 5.338585 5.119633 23 O 3.945756 4.310708 4.690284 5.631953 4.517764 6 7 8 9 10 6 H 0.000000 7 C 2.233527 0.000000 8 H 2.478961 1.123771 0.000000 9 C 3.418818 1.523015 2.172064 0.000000 10 H 4.327664 2.175806 2.526698 1.123283 0.000000 11 H 3.575087 2.155604 2.441393 1.122052 1.801946 12 C 3.973909 2.530856 3.493159 1.519208 2.169615 13 H 4.934152 3.244624 4.161408 2.182164 2.289626 14 H 4.470793 3.339541 4.190783 2.173843 2.850229 15 C 3.121047 1.564649 2.143075 2.532094 2.703609 16 H 2.981391 2.144444 2.340747 3.450566 3.667703 17 C 3.773243 2.555060 3.456151 3.068229 3.320992 18 H 3.886975 3.274920 4.169831 3.959823 4.354938 19 C 4.465188 2.485905 2.712249 2.820490 2.340886 20 C 5.071899 3.421973 4.243306 3.389036 3.229821 21 O 5.093149 3.136836 2.926347 3.407245 2.697453 22 O 6.107806 4.519621 5.393817 4.239175 4.039789 23 O 5.398274 3.404427 3.908464 3.294483 2.710664 11 12 13 14 15 11 H 0.000000 12 C 2.175080 0.000000 13 H 2.960706 1.125000 0.000000 14 H 2.284229 1.128388 1.803977 0.000000 15 C 3.489561 3.122261 3.406511 4.185223 0.000000 16 H 4.260991 4.136410 4.506146 5.152385 1.117942 17 C 4.134242 2.901947 2.951538 3.992260 1.477207 18 H 4.956010 3.623000 3.749595 4.619206 2.268779 19 C 3.777272 3.564251 3.466187 4.614264 1.522154 20 C 4.505055 3.064242 2.563725 4.130870 2.370835 21 O 4.137341 4.436549 4.346877 5.381464 2.517848 22 O 5.306572 3.567087 2.783540 4.474196 3.582662 23 O 4.345604 3.507334 2.989309 4.551565 2.391532 16 17 18 19 20 16 H 0.000000 17 C 2.193151 0.000000 18 H 2.574200 1.086178 0.000000 19 C 2.207091 2.350522 3.326600 0.000000 20 C 3.246091 1.457020 2.233391 2.282669 0.000000 21 O 2.901750 3.559124 4.502293 1.221186 3.416114 22 O 4.442168 2.486247 2.965777 3.395182 1.223043 23 O 3.236556 2.350246 3.311122 1.392446 1.420335 21 22 23 21 O 0.000000 22 O 4.428487 0.000000 23 O 2.228772 2.225609 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 -1.700977 -1.238000 0.197155 2 1 0 -1.646126 -2.319358 0.013244 3 6 0 -2.503422 -0.406860 -0.623468 4 1 0 -3.294749 -0.833708 -1.254321 5 6 0 -2.165061 0.954221 -0.681292 6 1 0 -2.723899 1.675924 -1.286201 7 6 0 -0.918962 1.329839 -0.016922 8 1 0 -0.755699 2.441307 0.012116 9 6 0 -0.805380 0.765539 1.393128 10 1 0 0.231738 0.939471 1.787970 11 1 0 -1.504605 1.338762 2.057583 12 6 0 -1.129009 -0.717464 1.456055 13 1 0 -0.212762 -1.306046 1.738349 14 1 0 -1.889081 -0.902914 2.269171 15 6 0 0.243905 0.785716 -0.911236 16 1 0 0.189010 1.387060 -1.852069 17 6 0 0.220371 -0.677489 -1.112772 18 1 0 -0.163476 -1.158120 -2.008003 19 6 0 1.542754 1.010536 -0.150053 20 6 0 1.304512 -1.252720 -0.327497 21 8 0 2.133243 2.017864 0.207590 22 8 0 1.662703 -2.379876 -0.015964 23 8 0 2.108710 -0.210773 0.206321 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2530518 0.8736446 0.6698579 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 471.5467287152 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999577 -0.010070 -0.008285 0.025997 Ang= -3.33 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) = -0.652229263479E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9986 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 0.041982975 0.011294088 -0.031214232 2 1 -0.003214818 -0.002172860 0.001956934 3 6 0.001367223 0.048573151 -0.003884171 4 1 -0.000602521 0.000822077 0.001698804 5 6 -0.015099521 -0.053670493 0.001409700 6 1 0.000462857 -0.000095661 0.000495401 7 6 0.009264002 0.006790849 0.000268239 8 1 -0.003614723 0.001668794 0.002278548 9 6 -0.003999822 0.000424537 0.002029769 10 1 -0.000649483 0.000277184 0.000578378 11 1 -0.000458085 -0.000652206 -0.000091925 12 6 -0.004731412 -0.000983651 0.005386110 13 1 0.000463888 -0.000027256 -0.001041843 14 1 0.001032443 0.000450279 0.000912689 15 6 -0.000785625 0.006352094 -0.000353779 16 1 0.005279157 -0.000875512 -0.003069453 17 6 -0.036011985 -0.016786576 0.027381710 18 1 -0.000073785 -0.000399747 -0.000307305 19 6 0.004507430 -0.000408764 -0.001242641 20 6 0.004524746 0.000785476 -0.004225858 21 8 0.000520287 0.000395074 -0.000712530 22 8 -0.000057610 -0.001241259 0.000516786 23 8 -0.000105615 -0.000519618 0.001230671 ------------------------------------------------------------------- Cartesian Forces: Max 0.053670493 RMS 0.012671134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043544590 RMS 0.005014544 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 --- -0.02808 0.00125 0.00322 0.00669 0.00873 Eigenvalues --- 0.01217 0.01297 0.01776 0.01890 0.02232 Eigenvalues --- 0.02544 0.02927 0.03054 0.03276 0.03524 Eigenvalues --- 0.03600 0.03721 0.03848 0.03989 0.04055 Eigenvalues --- 0.04264 0.04324 0.04572 0.05812 0.06103 Eigenvalues --- 0.06702 0.06855 0.07183 0.07621 0.08264 Eigenvalues --- 0.08931 0.09678 0.09809 0.10648 0.13516 Eigenvalues --- 0.14169 0.15255 0.17238 0.18418 0.22568 Eigenvalues --- 0.28272 0.28586 0.30597 0.31893 0.32232 Eigenvalues --- 0.32367 0.32586 0.33065 0.33915 0.35020 Eigenvalues --- 0.35428 0.35880 0.36214 0.37080 0.38774 Eigenvalues --- 0.40645 0.41782 0.43235 0.50592 0.59796 Eigenvalues --- 0.72060 1.18912 1.19877 Eigenvectors required to have negative eigenvalues: R4 R11 D82 D69 D3 1 0.67188 0.22547 0.17191 -0.16941 -0.16193 D63 D81 D4 D66 D10 1 -0.15324 0.15311 -0.14432 -0.14404 0.14359 RFO step: Lambda0=2.260803727D-02 Lambda=-2.63668387D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.05485860 RMS(Int)= 0.00290782 Iteration 2 RMS(Cart)= 0.00282338 RMS(Int)= 0.00123984 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00123984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00123984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07540 0.00130 0.00000 0.00331 0.00331 2.07872 R2 2.67791 0.00622 0.00000 -0.00517 -0.00477 2.67313 R3 2.79203 0.00178 0.00000 -0.00852 -0.00847 2.78355 R4 4.52022 -0.03497 0.00000 0.09036 0.09006 4.61028 R5 2.07558 -0.00096 0.00000 0.00504 0.00504 2.08062 R6 2.65261 -0.04354 0.00000 -0.10607 -0.10610 2.54651 R7 2.06929 -0.00061 0.00000 0.00402 0.00402 2.07331 R8 2.76135 0.01099 0.00000 0.01775 0.01733 2.77868 R9 2.12362 0.00157 0.00000 0.00023 0.00023 2.12384 R10 2.87808 0.00022 0.00000 0.00071 0.00071 2.87879 R11 2.95676 0.00339 0.00000 0.11017 0.11054 3.06730 R12 2.12270 -0.00030 0.00000 -0.00069 -0.00069 2.12201 R13 2.12037 -0.00003 0.00000 0.00152 0.00152 2.12189 R14 2.87089 -0.00310 0.00000 -0.00374 -0.00381 2.86708 R15 2.12594 0.00013 0.00000 0.00295 0.00295 2.12889 R16 2.13234 -0.00011 0.00000 0.00029 0.00029 2.13263 R17 2.11260 0.00163 0.00000 0.00021 0.00021 2.11282 R18 2.79152 0.00279 0.00000 -0.00321 -0.00259 2.78893 R19 2.87645 0.00262 0.00000 0.00811 0.00781 2.88427 R20 2.05258 0.00047 0.00000 -0.00420 -0.00420 2.04837 R21 2.75337 0.00161 0.00000 -0.01493 -0.01439 2.73898 R22 2.30771 0.00036 0.00000 -0.00001 -0.00001 2.30769 R23 2.63134 0.00161 0.00000 -0.00015 -0.00076 2.63058 R24 2.31122 0.00120 0.00000 0.00279 0.00279 2.31401 R25 2.68404 0.00150 0.00000 0.00517 0.00507 2.68912 A1 2.10458 0.00169 0.00000 0.00171 -0.00595 2.09864 A2 2.06036 -0.00027 0.00000 0.00719 0.00189 2.06225 A3 1.66986 -0.00274 0.00000 -0.09246 -0.09217 1.57769 A4 2.10134 -0.00227 0.00000 0.02422 0.02095 2.12228 A5 1.57108 0.00099 0.00000 -0.05394 -0.05336 1.51772 A6 1.64396 0.00602 0.00000 -0.02137 -0.02134 1.62262 A7 2.10907 -0.00220 0.00000 -0.01967 -0.02024 2.08882 A8 2.04436 0.00471 0.00000 0.02649 0.02680 2.07116 A9 2.12567 -0.00245 0.00000 -0.01020 -0.01061 2.11505 A10 2.13981 -0.00138 0.00000 -0.00511 -0.00559 2.13422 A11 2.02203 0.00284 0.00000 0.02167 0.02108 2.04311 A12 2.11408 -0.00147 0.00000 -0.02306 -0.02332 2.09076 A13 1.97129 0.00192 0.00000 0.00048 0.00068 1.97197 A14 1.97066 -0.00195 0.00000 -0.00164 -0.00269 1.96797 A15 1.85930 -0.00290 0.00000 -0.02628 -0.02552 1.83379 A16 1.90890 -0.00225 0.00000 -0.02143 -0.02156 1.88735 A17 1.82425 0.00347 0.00000 0.04298 0.04296 1.86721 A18 1.92293 0.00222 0.00000 0.00997 0.01006 1.93299 A19 1.91444 0.00122 0.00000 0.01454 0.01504 1.92948 A20 1.88862 0.00089 0.00000 -0.01157 -0.01152 1.87710 A21 1.96508 -0.00284 0.00000 0.00960 0.00874 1.97382 A22 1.86304 -0.00048 0.00000 -0.00630 -0.00638 1.85666 A23 1.91057 0.00081 0.00000 -0.01356 -0.01367 1.89690 A24 1.91922 0.00053 0.00000 0.00661 0.00717 1.92639 A25 1.97261 -0.00302 0.00000 -0.00579 -0.00619 1.96643 A26 1.92279 0.00004 0.00000 -0.01162 -0.01163 1.91116 A27 1.87060 0.00220 0.00000 0.02237 0.02271 1.89330 A28 1.92582 0.00223 0.00000 0.01049 0.01025 1.93607 A29 1.91110 -0.00089 0.00000 -0.00720 -0.00677 1.90433 A30 1.85646 -0.00044 0.00000 -0.00818 -0.00818 1.84829 A31 1.83120 0.00378 0.00000 0.02184 0.02197 1.85316 A32 1.99391 -0.00664 0.00000 -0.05241 -0.05217 1.94174 A33 1.87233 0.00497 0.00000 0.03713 0.03647 1.90880 A34 2.00116 -0.00071 0.00000 0.01199 0.01183 2.01300 A35 1.96416 -0.00199 0.00000 -0.01150 -0.01218 1.95198 A36 1.80094 0.00069 0.00000 -0.00674 -0.00575 1.79519 A37 1.74182 0.00424 0.00000 0.03084 0.03097 1.77279 A38 1.63465 -0.00335 0.00000 -0.15870 -0.15729 1.47736 A39 1.78238 0.00286 0.00000 -0.01954 -0.01877 1.76361 A40 2.16082 -0.00100 0.00000 0.03389 0.02964 2.19046 A41 1.88144 -0.00048 0.00000 0.01035 0.00857 1.89001 A42 2.13231 -0.00008 0.00000 0.03532 0.02650 2.15881 A43 2.31977 0.00047 0.00000 -0.00240 -0.00219 2.31758 A44 1.92331 -0.00116 0.00000 -0.00209 -0.00268 1.92063 A45 2.03981 0.00068 0.00000 0.00494 0.00515 2.04496 A46 2.37323 -0.00053 0.00000 0.00291 0.00245 2.37568 A47 1.91160 0.00011 0.00000 -0.00177 -0.00105 1.91054 A48 1.99821 0.00043 0.00000 -0.00151 -0.00199 1.99623 A49 1.89348 0.00109 0.00000 0.00002 -0.00045 1.89303 D1 0.31107 -0.00086 0.00000 0.08409 0.08340 0.39447 D2 -2.73518 -0.00128 0.00000 0.12397 0.12323 -2.61196 D3 -2.63020 0.00412 0.00000 -0.11081 -0.11168 -2.74187 D4 0.60674 0.00369 0.00000 -0.07093 -0.07185 0.53488 D5 1.99717 -0.00334 0.00000 -0.05547 -0.05488 1.94229 D6 -1.04908 -0.00376 0.00000 -0.01560 -0.01506 -1.06414 D7 2.77981 0.00338 0.00000 -0.08296 -0.08384 2.69597 D8 0.61650 0.00263 0.00000 -0.08363 -0.08400 0.53250 D9 -1.39630 0.00192 0.00000 -0.08032 -0.08069 -1.47699 D10 -0.55713 -0.00124 0.00000 0.10641 0.10637 -0.45077 D11 -2.72044 -0.00198 0.00000 0.10574 0.10620 -2.61423 D12 1.54995 -0.00270 0.00000 0.10906 0.10952 1.65946 D13 1.05701 0.00325 0.00000 0.03343 0.03256 1.08957 D14 -1.10630 0.00250 0.00000 0.03276 0.03240 -1.07390 D15 -3.11910 0.00178 0.00000 0.03608 0.03571 -3.08339 D16 -3.12877 -0.00133 0.00000 0.01027 0.01130 -3.11747 D17 0.96879 -0.00028 0.00000 0.00976 0.01203 0.98082 D18 -1.19573 0.00018 0.00000 0.02512 0.02416 -1.17157 D19 1.04688 -0.00299 0.00000 0.02029 0.01978 1.06666 D20 -1.13874 -0.00194 0.00000 0.01978 0.02051 -1.11823 D21 2.97992 -0.00148 0.00000 0.03513 0.03264 3.01256 D22 -1.05605 -0.00105 0.00000 0.00150 0.00197 -1.05408 D23 3.04151 -0.00001 0.00000 0.00100 0.00270 3.04421 D24 0.87699 0.00045 0.00000 0.01635 0.01483 0.89182 D25 -3.14134 -0.00132 0.00000 -0.05662 -0.05717 3.08468 D26 0.12825 -0.00109 0.00000 0.00200 0.00124 0.12949 D27 0.09657 -0.00177 0.00000 -0.01581 -0.01620 0.08037 D28 -2.91703 -0.00154 0.00000 0.04281 0.04220 -2.87483 D29 -3.02388 0.00079 0.00000 0.07618 0.07691 -2.94697 D30 -0.84660 -0.00228 0.00000 0.04624 0.04634 -0.80025 D31 1.26639 -0.00265 0.00000 0.03996 0.04033 1.30672 D32 0.24366 0.00101 0.00000 0.13250 0.13249 0.37615 D33 2.42095 -0.00206 0.00000 0.10255 0.10192 2.52287 D34 -1.74924 -0.00242 0.00000 0.09628 0.09590 -1.65334 D35 2.97891 -0.00081 0.00000 -0.02085 -0.02055 2.95836 D36 -1.27805 -0.00023 0.00000 -0.02696 -0.02658 -1.30463 D37 0.84683 -0.00077 0.00000 -0.02046 -0.01995 0.82688 D38 -1.09339 -0.00151 0.00000 -0.03836 -0.03821 -1.13160 D39 0.93284 -0.00093 0.00000 -0.04447 -0.04425 0.88859 D40 3.05772 -0.00147 0.00000 -0.03797 -0.03762 3.02010 D41 0.90246 0.00262 0.00000 0.00668 0.00664 0.90911 D42 2.92869 0.00320 0.00000 0.00057 0.00061 2.92930 D43 -1.22962 0.00266 0.00000 0.00706 0.00724 -1.22238 D44 1.17226 0.00204 0.00000 0.02536 0.02540 1.19766 D45 -1.03395 0.00450 0.00000 0.02824 0.02859 -1.00536 D46 -3.01851 0.00410 0.00000 0.04131 0.04195 -2.97655 D47 -0.91866 -0.00050 0.00000 0.01604 0.01605 -0.90260 D48 -3.12486 0.00196 0.00000 0.01892 0.01924 -3.10562 D49 1.17376 0.00156 0.00000 0.03199 0.03261 1.20637 D50 -2.96770 -0.00084 0.00000 0.01274 0.01203 -2.95567 D51 1.10928 0.00161 0.00000 0.01561 0.01522 1.12450 D52 -0.87528 0.00121 0.00000 0.02869 0.02859 -0.84669 D53 -0.17037 0.00039 0.00000 -0.05851 -0.05805 -0.22842 D54 1.99127 -0.00007 0.00000 -0.06999 -0.07005 1.92122 D55 -2.25426 0.00016 0.00000 -0.07810 -0.07808 -2.33233 D56 -2.30464 0.00019 0.00000 -0.07395 -0.07340 -2.37804 D57 -0.14300 -0.00027 0.00000 -0.08543 -0.08540 -0.22840 D58 1.89466 -0.00003 0.00000 -0.09354 -0.09343 1.80123 D59 1.93705 -0.00001 0.00000 -0.06219 -0.06179 1.87526 D60 -2.18450 -0.00047 0.00000 -0.07367 -0.07379 -2.25829 D61 -0.14683 -0.00023 0.00000 -0.08178 -0.08182 -0.22865 D62 -0.01717 0.00008 0.00000 -0.01991 -0.01920 -0.03637 D63 1.74843 -0.00135 0.00000 -0.18452 -0.18490 1.56354 D64 -1.87101 -0.00453 0.00000 -0.01340 -0.01339 -1.88440 D65 -2.13180 0.00086 0.00000 -0.01692 -0.01630 -2.14811 D66 -0.36620 -0.00057 0.00000 -0.18153 -0.18200 -0.54820 D67 2.29754 -0.00374 0.00000 -0.01041 -0.01049 2.28705 D68 2.00927 0.00325 0.00000 -0.00484 -0.00390 2.00537 D69 -2.50831 0.00183 0.00000 -0.16945 -0.16960 -2.67791 D70 0.15543 -0.00135 0.00000 0.00168 0.00191 0.15734 D71 -1.13203 -0.00423 0.00000 -0.09436 -0.09435 -1.22638 D72 1.98208 -0.00436 0.00000 -0.07339 -0.07355 1.90853 D73 0.87332 0.00226 0.00000 -0.05180 -0.05197 0.82135 D74 -2.29576 0.00213 0.00000 -0.03083 -0.03117 -2.32693 D75 3.03991 0.00074 0.00000 -0.04810 -0.04812 2.99179 D76 -0.12917 0.00061 0.00000 -0.02713 -0.02732 -0.15648 D77 1.16020 -0.00328 0.00000 -0.02997 -0.03018 1.13001 D78 -1.96121 -0.00383 0.00000 -0.00498 -0.00508 -1.96629 D79 2.98551 0.00232 0.00000 -0.00064 -0.00110 2.98442 D80 -0.13589 0.00178 0.00000 0.02434 0.02400 -0.11189 D81 -0.62445 -0.00110 0.00000 0.16677 0.16776 -0.45669 D82 2.53733 -0.00164 0.00000 0.19176 0.19286 2.73019 D83 0.05081 0.00044 0.00000 0.04394 0.04377 0.09458 D84 -3.11335 0.00033 0.00000 0.06105 0.06082 -3.05252 D85 0.05201 -0.00134 0.00000 -0.04310 -0.04273 0.00928 D86 -3.07417 -0.00174 0.00000 -0.02408 -0.02368 -3.09785 Item Value Threshold Converged? Maximum Force 0.043545 0.000450 NO RMS Force 0.005015 0.000300 NO Maximum Displacement 0.286097 0.001800 NO RMS Displacement 0.054807 0.001200 NO Predicted change in Energy=-2.756397D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608205 -1.412516 0.297255 2 1 0 -1.336107 -2.457331 0.086674 3 6 0 -2.451611 -0.703292 -0.589679 4 1 0 -3.125063 -1.257318 -1.261808 5 6 0 -2.296372 0.630593 -0.701749 6 1 0 -2.881679 1.231259 -1.409103 7 6 0 -1.143592 1.230084 -0.013396 8 1 0 -1.186516 2.352707 0.018297 9 6 0 -0.979188 0.721349 1.413095 10 1 0 0.007287 1.049598 1.837442 11 1 0 -1.772028 1.210010 2.040324 12 6 0 -1.076425 -0.788864 1.521174 13 1 0 -0.074123 -1.239997 1.768174 14 1 0 -1.755751 -1.054678 2.382257 15 6 0 0.143063 0.830188 -0.918497 16 1 0 0.039752 1.399140 -1.875400 17 6 0 0.260804 -0.633758 -1.063720 18 1 0 -0.194969 -1.227249 -1.847935 19 6 0 1.421772 1.201396 -0.172398 20 6 0 1.387876 -1.080459 -0.269397 21 8 0 1.938015 2.272239 0.107001 22 8 0 1.848826 -2.159751 0.080037 23 8 0 2.077836 0.049460 0.252352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100009 0.000000 3 C 1.414561 2.185968 0.000000 4 H 2.180739 2.541417 1.101018 0.000000 5 C 2.376105 3.328512 1.347556 2.136493 0.000000 6 H 3.394546 4.269876 2.144505 2.504785 1.097148 7 C 2.701056 3.693793 2.404363 3.416421 1.470416 8 H 3.799019 4.812849 3.362920 4.292891 2.171618 9 C 2.488804 3.462772 2.865089 3.959168 2.493146 10 H 3.323251 4.143482 3.874238 4.973815 3.453969 11 H 3.153216 4.178057 3.322570 4.338489 2.851250 12 C 1.472993 2.215628 2.520745 3.487313 2.905944 13 H 2.132317 2.429393 3.391161 4.299922 3.812875 14 H 2.120626 2.722727 3.072474 3.898114 3.555770 15 C 3.094303 3.742471 3.031833 3.893095 2.457165 16 H 3.916836 4.540384 3.504310 4.177239 2.724995 17 C 2.439654 2.683085 2.754405 3.448502 2.875545 18 H 2.575538 2.560860 2.636318 2.988294 3.030052 19 C 4.029127 4.589041 4.336479 5.282594 3.798766 20 C 3.067223 3.072889 3.871240 4.624152 4.085133 21 O 5.117548 5.752314 5.348641 6.321881 4.612929 22 O 3.543531 3.198812 4.589505 5.230154 5.057656 23 O 3.965638 4.238685 4.668141 5.574092 4.514612 6 7 8 9 10 6 H 0.000000 7 C 2.229114 0.000000 8 H 2.483685 1.123890 0.000000 9 C 3.441553 1.523390 2.156334 0.000000 10 H 4.349619 2.186938 2.536247 1.122920 0.000000 11 H 3.623579 2.147812 2.395239 1.122853 1.798014 12 C 3.990785 2.536842 3.484283 1.517195 2.157406 13 H 4.907603 3.227856 4.148134 2.189087 2.292088 14 H 4.568111 3.366605 4.186001 2.167163 2.798768 15 C 3.090407 1.623146 2.227875 2.589906 2.767991 16 H 2.963170 2.212678 2.449309 3.508823 3.729401 17 C 3.670529 2.559183 3.490626 3.083587 3.363733 18 H 3.668140 3.209970 4.157172 3.878963 4.336697 19 C 4.477725 2.570446 2.857455 2.916992 2.462370 20 C 4.987191 3.436928 4.300802 3.417643 3.298779 21 O 5.158649 3.255285 3.126826 3.552635 2.866529 22 O 6.007843 4.522641 5.438695 4.251523 4.096298 23 O 5.362264 3.441234 4.001965 3.338286 2.792841 11 12 13 14 15 11 H 0.000000 12 C 2.179192 0.000000 13 H 2.993239 1.126561 0.000000 14 H 2.290414 1.128541 1.799809 0.000000 15 C 3.544919 3.171825 3.398682 4.248904 0.000000 16 H 4.318705 4.191650 4.500405 5.231893 1.118054 17 C 4.143305 2.914432 2.915360 4.014776 1.475836 18 H 4.852412 3.509991 3.618150 4.512244 2.282799 19 C 3.885430 3.615288 3.458891 4.659698 1.526288 20 C 4.534981 3.060058 2.512886 4.112703 2.370963 21 O 4.316304 4.522951 4.375386 5.467090 2.520518 22 O 5.320583 3.537415 2.719097 4.417508 3.584193 23 O 4.400587 3.501722 2.931100 4.522389 2.392440 16 17 18 19 20 16 H 0.000000 17 C 2.200083 0.000000 18 H 2.637001 1.083953 0.000000 19 C 2.202112 2.347358 3.364461 0.000000 20 C 3.247321 1.449407 2.240252 2.284167 0.000000 21 O 2.880212 3.553652 4.540685 1.221178 3.418320 22 O 4.445469 2.481663 2.960361 3.397560 1.224521 23 O 3.240795 2.345300 3.347661 1.392046 1.423019 21 22 23 21 O 0.000000 22 O 4.432970 0.000000 23 O 2.231911 2.227723 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 -1.769663 -1.186734 0.197357 2 1 0 -1.653842 -2.249296 -0.062580 3 6 0 -2.488105 -0.318346 -0.657469 4 1 0 -3.229000 -0.733167 -1.358353 5 6 0 -2.134734 0.981216 -0.704080 6 1 0 -2.616140 1.695352 -1.383781 7 6 0 -0.913296 1.368624 0.017119 8 1 0 -0.788930 2.482300 0.103065 9 6 0 -0.842414 0.774043 1.417892 10 1 0 0.177141 0.930886 1.861578 11 1 0 -1.560604 1.345305 2.064934 12 6 0 -1.164645 -0.708141 1.452192 13 1 0 -0.243514 -1.315023 1.680996 14 1 0 -1.885548 -0.910068 2.296662 15 6 0 0.309491 0.824485 -0.901199 16 1 0 0.302741 1.447173 -1.829777 17 6 0 0.209546 -0.632093 -1.116801 18 1 0 -0.320736 -1.113074 -1.930689 19 6 0 1.620809 0.964893 -0.132898 20 6 0 1.248599 -1.279151 -0.340615 21 8 0 2.287599 1.932226 0.200170 22 8 0 1.539768 -2.430487 -0.042122 23 8 0 2.093247 -0.290884 0.238071 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2514204 0.8607740 0.6655264 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 470.6734739284 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.005833 0.003976 0.017506 Ang= -2.16 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) = -0.592534758845E-01 A.U. after 14 cycles NFock= 13 Conv=0.50D-08 -V/T= 0.9987 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 0.046789053 0.007832425 -0.030218646 2 1 -0.007170736 -0.003728862 0.004715981 3 6 -0.010060587 -0.018296817 -0.000267746 4 1 -0.002667528 -0.001499376 0.002349592 5 6 0.003055538 0.018185011 -0.003460369 6 1 -0.000729701 0.002530148 0.001310975 7 6 0.021810164 0.003227633 -0.009209177 8 1 0.000792183 -0.001682918 -0.002712388 9 6 -0.000239913 0.002373361 -0.001108075 10 1 0.000541865 0.001419327 -0.002040013 11 1 -0.000791161 -0.001590015 0.000058195 12 6 -0.007134797 -0.001959938 0.007185694 13 1 0.000527391 0.000811350 -0.000500237 14 1 0.000339617 -0.000302992 -0.000047886 15 6 -0.016479212 0.006475991 0.013178384 16 1 0.001250621 -0.001091852 0.001032078 17 6 -0.033676493 -0.012498933 0.025630075 18 1 0.003347096 0.001026464 -0.003872440 19 6 -0.005105336 -0.000506819 0.000374589 20 6 0.005475312 0.001210340 -0.001844706 21 8 -0.000262962 -0.000705864 0.000083584 22 8 -0.000194746 -0.000477105 -0.000005003 23 8 0.000584332 -0.000750557 -0.000632460 ------------------------------------------------------------------- Cartesian Forces: Max 0.046789053 RMS 0.010284275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029852283 RMS 0.003883344 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 --- -0.02288 -0.00004 0.00310 0.00677 0.00883 Eigenvalues --- 0.01224 0.01347 0.01777 0.01961 0.02254 Eigenvalues --- 0.02507 0.02903 0.03046 0.03236 0.03454 Eigenvalues --- 0.03566 0.03716 0.03738 0.03919 0.04025 Eigenvalues --- 0.04194 0.04320 0.04566 0.05758 0.06094 Eigenvalues --- 0.06641 0.06805 0.07158 0.07616 0.08197 Eigenvalues --- 0.08868 0.09620 0.09705 0.10568 0.13468 Eigenvalues --- 0.14092 0.15185 0.17246 0.18284 0.22845 Eigenvalues --- 0.28459 0.29899 0.30737 0.31902 0.32232 Eigenvalues --- 0.32366 0.33053 0.33326 0.33984 0.35210 Eigenvalues --- 0.35471 0.35869 0.36256 0.37462 0.39468 Eigenvalues --- 0.40620 0.42051 0.43263 0.50766 0.59786 Eigenvalues --- 0.71926 1.18910 1.19877 Eigenvectors required to have negative eigenvalues: R4 D69 D82 R11 R6 1 0.69556 -0.17762 0.17229 0.16429 0.15781 D81 D3 D63 D4 D66 1 0.15535 -0.15448 -0.14725 -0.14718 -0.14062 RFO step: Lambda0=2.148963635D-02 Lambda=-1.22028950D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.760 Iteration 1 RMS(Cart)= 0.05369096 RMS(Int)= 0.00536711 Iteration 2 RMS(Cart)= 0.00408471 RMS(Int)= 0.00122003 Iteration 3 RMS(Cart)= 0.00003577 RMS(Int)= 0.00121937 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00121937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07872 0.00087 0.00000 0.00326 0.00326 2.08197 R2 2.67313 0.00449 0.00000 -0.02362 -0.02304 2.65009 R3 2.78355 0.00362 0.00000 -0.00104 -0.00076 2.78280 R4 4.61028 -0.02985 0.00000 0.19405 0.19367 4.80395 R5 2.08062 0.00095 0.00000 0.00077 0.00077 2.08139 R6 2.54651 0.01932 0.00000 0.12679 0.12767 2.67418 R7 2.07331 0.00093 0.00000 -0.00186 -0.00186 2.07145 R8 2.77868 0.00062 0.00000 -0.00390 -0.00368 2.77500 R9 2.12384 -0.00179 0.00000 -0.00137 -0.00137 2.12247 R10 2.87879 -0.00179 0.00000 -0.01174 -0.01218 2.86661 R11 3.06730 -0.02558 0.00000 -0.02126 -0.02115 3.04615 R12 2.12201 0.00012 0.00000 0.00193 0.00193 2.12394 R13 2.12189 -0.00010 0.00000 0.00038 0.00038 2.12226 R14 2.86708 0.00371 0.00000 0.00056 0.00019 2.86727 R15 2.12889 0.00003 0.00000 0.00434 0.00434 2.13323 R16 2.13263 -0.00017 0.00000 -0.00095 -0.00095 2.13168 R17 2.11282 -0.00155 0.00000 -0.00377 -0.00377 2.10904 R18 2.78893 0.00538 0.00000 -0.00968 -0.00944 2.77949 R19 2.88427 -0.00349 0.00000 -0.00251 -0.00272 2.88155 R20 2.04837 0.00083 0.00000 -0.00841 -0.00841 2.03996 R21 2.73898 0.00231 0.00000 -0.01166 -0.01103 2.72795 R22 2.30769 -0.00071 0.00000 0.00016 0.00016 2.30785 R23 2.63058 0.00053 0.00000 -0.00241 -0.00328 2.62730 R24 2.31401 0.00035 0.00000 0.00267 0.00267 2.31668 R25 2.68912 -0.00114 0.00000 0.00224 0.00189 2.69101 A1 2.09864 0.00021 0.00000 -0.01168 -0.01432 2.08432 A2 2.06225 0.00069 0.00000 -0.01402 -0.01803 2.04422 A3 1.57769 0.00422 0.00000 -0.04312 -0.04406 1.53363 A4 2.12228 -0.00092 0.00000 0.02640 0.02277 2.14505 A5 1.51772 0.00277 0.00000 -0.03232 -0.03146 1.48626 A6 1.62262 -0.00251 0.00000 -0.05870 -0.05782 1.56480 A7 2.08882 0.00009 0.00000 0.00862 0.00861 2.09743 A8 2.07116 -0.00338 0.00000 -0.00298 -0.00310 2.06806 A9 2.11505 0.00320 0.00000 -0.00744 -0.00743 2.10762 A10 2.13422 0.00216 0.00000 -0.00896 -0.00890 2.12532 A11 2.04311 -0.00133 0.00000 -0.01115 -0.01180 2.03131 A12 2.09076 -0.00081 0.00000 0.01464 0.01468 2.10544 A13 1.97197 -0.00178 0.00000 -0.01394 -0.01342 1.95855 A14 1.96797 0.00127 0.00000 0.01623 0.01558 1.98355 A15 1.83379 0.00071 0.00000 0.00544 0.00509 1.83888 A16 1.88735 0.00139 0.00000 0.00671 0.00663 1.89397 A17 1.86721 0.00199 0.00000 -0.00147 -0.00160 1.86561 A18 1.93299 -0.00372 0.00000 -0.01461 -0.01385 1.91915 A19 1.92948 -0.00166 0.00000 -0.01165 -0.01145 1.91804 A20 1.87710 -0.00017 0.00000 0.00251 0.00285 1.87995 A21 1.97382 0.00143 0.00000 0.00873 0.00788 1.98170 A22 1.85666 0.00082 0.00000 0.00703 0.00691 1.86357 A23 1.89690 -0.00041 0.00000 -0.00124 -0.00069 1.89621 A24 1.92639 -0.00003 0.00000 -0.00552 -0.00556 1.92083 A25 1.96643 0.00094 0.00000 0.01321 0.01281 1.97924 A26 1.91116 -0.00091 0.00000 -0.01297 -0.01275 1.89841 A27 1.89330 0.00055 0.00000 0.01388 0.01381 1.90711 A28 1.93607 -0.00133 0.00000 -0.00987 -0.00973 1.92634 A29 1.90433 0.00048 0.00000 0.00074 0.00057 1.90490 A30 1.84829 0.00028 0.00000 -0.00548 -0.00548 1.84280 A31 1.85316 -0.00060 0.00000 -0.01149 -0.01148 1.84168 A32 1.94174 0.00248 0.00000 0.01848 0.01738 1.95912 A33 1.90880 -0.00177 0.00000 -0.02450 -0.02416 1.88464 A34 2.01300 -0.00018 0.00000 0.01616 0.01599 2.02899 A35 1.95198 0.00057 0.00000 0.00120 0.00043 1.95241 A36 1.79519 -0.00053 0.00000 -0.00131 -0.00011 1.79507 A37 1.77279 0.00342 0.00000 -0.01846 -0.01888 1.75391 A38 1.47736 0.00060 0.00000 -0.12407 -0.12213 1.35523 A39 1.76361 -0.00066 0.00000 -0.03481 -0.03398 1.72963 A40 2.19046 0.00020 0.00000 0.02243 0.01373 2.20419 A41 1.89001 -0.00122 0.00000 0.00563 0.00327 1.89329 A42 2.15881 -0.00002 0.00000 0.03157 0.02230 2.18111 A43 2.31758 -0.00071 0.00000 -0.00181 -0.00173 2.31585 A44 1.92063 0.00184 0.00000 0.00192 0.00147 1.92211 A45 2.04496 -0.00112 0.00000 0.00003 0.00012 2.04508 A46 2.37568 -0.00049 0.00000 -0.00086 -0.00138 2.37430 A47 1.91054 0.00007 0.00000 0.00241 0.00335 1.91389 A48 1.99623 0.00041 0.00000 -0.00218 -0.00275 1.99347 A49 1.89303 0.00019 0.00000 -0.00587 -0.00648 1.88655 D1 0.39447 -0.00283 0.00000 0.07712 0.07704 0.47151 D2 -2.61196 -0.00243 0.00000 0.09261 0.09272 -2.51924 D3 -2.74187 0.00244 0.00000 -0.08073 -0.08096 -2.82284 D4 0.53488 0.00285 0.00000 -0.06524 -0.06528 0.46960 D5 1.94229 0.00366 0.00000 0.00901 0.00929 1.95158 D6 -1.06414 0.00407 0.00000 0.02450 0.02497 -1.03917 D7 2.69597 0.00157 0.00000 -0.04662 -0.04623 2.64974 D8 0.53250 0.00330 0.00000 -0.03356 -0.03317 0.49933 D9 -1.47699 0.00315 0.00000 -0.02771 -0.02727 -1.50426 D10 -0.45077 -0.00360 0.00000 0.10805 0.10838 -0.34239 D11 -2.61423 -0.00187 0.00000 0.12111 0.12144 -2.49279 D12 1.65946 -0.00202 0.00000 0.12696 0.12734 1.78680 D13 1.08957 -0.00193 0.00000 0.03493 0.03421 1.12378 D14 -1.07390 -0.00019 0.00000 0.04798 0.04727 -1.02663 D15 -3.08339 -0.00034 0.00000 0.05384 0.05317 -3.03023 D16 -3.11747 0.00049 0.00000 0.04676 0.04666 -3.07081 D17 0.98082 0.00007 0.00000 0.04730 0.04735 1.02817 D18 -1.17157 0.00000 0.00000 0.03703 0.03564 -1.13593 D19 1.06666 0.00059 0.00000 0.05524 0.05535 1.12201 D20 -1.11823 0.00017 0.00000 0.05578 0.05604 -1.06219 D21 3.01256 0.00010 0.00000 0.04551 0.04433 3.05689 D22 -1.05408 0.00135 0.00000 0.02792 0.02810 -1.02598 D23 3.04421 0.00093 0.00000 0.02846 0.02879 3.07300 D24 0.89182 0.00086 0.00000 0.01819 0.01708 0.90890 D25 3.08468 -0.00197 0.00000 -0.05328 -0.05328 3.03140 D26 0.12949 -0.00206 0.00000 -0.02139 -0.02152 0.10796 D27 0.08037 -0.00130 0.00000 -0.03884 -0.03880 0.04157 D28 -2.87483 -0.00138 0.00000 -0.00696 -0.00704 -2.88187 D29 -2.94697 -0.00171 0.00000 0.03863 0.03835 -2.90862 D30 -0.80025 -0.00025 0.00000 0.04940 0.04881 -0.75144 D31 1.30672 -0.00362 0.00000 0.04420 0.04403 1.35075 D32 0.37615 -0.00213 0.00000 0.07224 0.07232 0.44847 D33 2.52287 -0.00066 0.00000 0.08301 0.08278 2.60566 D34 -1.65334 -0.00403 0.00000 0.07781 0.07800 -1.57534 D35 2.95836 0.00113 0.00000 0.01346 0.01301 2.97137 D36 -1.30463 0.00113 0.00000 0.01708 0.01675 -1.28787 D37 0.82688 0.00188 0.00000 0.01748 0.01682 0.84370 D38 -1.13160 0.00077 0.00000 0.01190 0.01174 -1.11986 D39 0.88859 0.00076 0.00000 0.01552 0.01549 0.90408 D40 3.02010 0.00151 0.00000 0.01592 0.01555 3.03565 D41 0.90911 0.00191 0.00000 0.00591 0.00595 0.91505 D42 2.92930 0.00190 0.00000 0.00953 0.00969 2.93899 D43 -1.22238 0.00265 0.00000 0.00993 0.00976 -1.21262 D44 1.19766 0.00004 0.00000 0.05307 0.05320 1.25085 D45 -1.00536 -0.00091 0.00000 0.02891 0.02984 -0.97552 D46 -2.97655 -0.00061 0.00000 0.03439 0.03458 -2.94197 D47 -0.90260 0.00076 0.00000 0.06711 0.06688 -0.83572 D48 -3.10562 -0.00019 0.00000 0.04295 0.04352 -3.06209 D49 1.20637 0.00011 0.00000 0.04843 0.04826 1.25464 D50 -2.95567 -0.00006 0.00000 0.06787 0.06734 -2.88833 D51 1.12450 -0.00101 0.00000 0.04371 0.04398 1.16848 D52 -0.84669 -0.00071 0.00000 0.04919 0.04872 -0.79797 D53 -0.22842 0.00097 0.00000 -0.08214 -0.08216 -0.31058 D54 1.92122 -0.00053 0.00000 -0.09685 -0.09682 1.82440 D55 -2.33233 -0.00067 0.00000 -0.10875 -0.10866 -2.44099 D56 -2.37804 0.00242 0.00000 -0.07224 -0.07231 -2.45035 D57 -0.22840 0.00092 0.00000 -0.08695 -0.08697 -0.31537 D58 1.80123 0.00078 0.00000 -0.09885 -0.09881 1.70242 D59 1.87526 0.00169 0.00000 -0.07690 -0.07711 1.79815 D60 -2.25829 0.00019 0.00000 -0.09161 -0.09177 -2.35006 D61 -0.22865 0.00005 0.00000 -0.10351 -0.10361 -0.33227 D62 -0.03637 -0.00062 0.00000 -0.04888 -0.04909 -0.08546 D63 1.56354 0.00263 0.00000 -0.21206 -0.21250 1.35104 D64 -1.88440 -0.00090 0.00000 -0.00500 -0.00546 -1.88986 D65 -2.14811 -0.00163 0.00000 -0.06005 -0.05985 -2.20795 D66 -0.54820 0.00162 0.00000 -0.22323 -0.22326 -0.77146 D67 2.28705 -0.00191 0.00000 -0.01617 -0.01622 2.27083 D68 2.00537 -0.00186 0.00000 -0.06976 -0.06950 1.93587 D69 -2.67791 0.00140 0.00000 -0.23294 -0.23291 -2.91082 D70 0.15734 -0.00214 0.00000 -0.02588 -0.02588 0.13147 D71 -1.22638 0.00157 0.00000 -0.01997 -0.02035 -1.24673 D72 1.90853 0.00305 0.00000 0.00677 0.00624 1.91477 D73 0.82135 0.00004 0.00000 -0.04893 -0.04904 0.77230 D74 -2.32693 0.00153 0.00000 -0.02219 -0.02245 -2.34938 D75 2.99179 -0.00021 0.00000 -0.02956 -0.02947 2.96232 D76 -0.15648 0.00127 0.00000 -0.00282 -0.00288 -0.15936 D77 1.13001 -0.00122 0.00000 0.05919 0.05931 1.18932 D78 -1.96629 -0.00087 0.00000 0.07862 0.07906 -1.88723 D79 2.98442 0.00190 0.00000 0.02670 0.02628 3.01070 D80 -0.11189 0.00224 0.00000 0.04613 0.04604 -0.06585 D81 -0.45669 -0.00151 0.00000 0.22729 0.22813 -0.22857 D82 2.73019 -0.00116 0.00000 0.24673 0.24788 2.97807 D83 0.09458 0.00008 0.00000 0.03103 0.03063 0.12521 D84 -3.05252 0.00131 0.00000 0.05308 0.05259 -2.99994 D85 0.00928 -0.00116 0.00000 -0.04812 -0.04770 -0.03842 D86 -3.09785 -0.00087 0.00000 -0.03334 -0.03266 -3.13052 Item Value Threshold Converged? Maximum Force 0.029852 0.000450 NO RMS Force 0.003883 0.000300 NO Maximum Displacement 0.241640 0.001800 NO RMS Displacement 0.055333 0.001200 NO Predicted change in Energy= 5.400564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.655116 -1.428336 0.343500 2 1 0 -1.332138 -2.457581 0.119553 3 6 0 -2.473989 -0.749077 -0.570117 4 1 0 -3.142216 -1.312793 -1.240068 5 6 0 -2.286907 0.643459 -0.738637 6 1 0 -2.824425 1.209033 -1.508559 7 6 0 -1.143796 1.238286 -0.034450 8 1 0 -1.193967 2.360160 -0.015043 9 6 0 -0.978648 0.738757 1.388333 10 1 0 0.003595 1.091104 1.805820 11 1 0 -1.784166 1.211359 2.012063 12 6 0 -1.044148 -0.772096 1.511660 13 1 0 -0.010883 -1.198695 1.668816 14 1 0 -1.627880 -1.042644 2.438228 15 6 0 0.150253 0.842399 -0.910297 16 1 0 0.083234 1.459433 -1.837853 17 6 0 0.269042 -0.610937 -1.102859 18 1 0 -0.300689 -1.212445 -1.794898 19 6 0 1.392787 1.178879 -0.092951 20 6 0 1.373264 -1.089343 -0.305540 21 8 0 1.912365 2.236967 0.226375 22 8 0 1.835437 -2.184316 -0.004962 23 8 0 2.022594 0.011241 0.322886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101732 0.000000 3 C 1.402370 2.167592 0.000000 4 H 2.175431 2.536827 1.101425 0.000000 5 C 2.421263 3.356266 1.415116 2.193150 0.000000 6 H 3.428283 4.280389 2.199471 2.555912 1.096166 7 C 2.741380 3.703866 2.450706 3.457629 1.468469 8 H 3.833264 4.821601 3.407919 4.334390 2.159900 9 C 2.499116 3.457071 2.878406 3.974717 2.498925 10 H 3.352206 4.149801 3.894838 4.995226 3.452687 11 H 3.125499 4.152956 3.314636 4.334974 2.853351 12 C 1.472593 2.204940 2.525622 3.502320 2.934635 13 H 2.124312 2.393893 3.358849 4.275496 3.790732 14 H 2.130113 2.732355 3.138824 3.986985 3.656464 15 C 3.160317 3.761375 3.087906 3.948917 2.451284 16 H 4.014894 4.601925 3.608886 4.294893 2.737089 17 C 2.542142 2.732794 2.797699 3.485414 2.870374 18 H 2.540439 2.505868 2.537328 2.896926 2.916356 19 C 4.034572 4.549089 4.347028 5.300052 3.774087 20 C 3.115647 3.061369 3.871323 4.616582 4.072718 21 O 5.116159 5.707625 5.365720 6.348231 4.593953 22 O 3.588439 3.181777 4.577167 5.202121 5.052555 23 O 3.949476 4.170210 4.647020 5.556181 4.483116 6 7 8 9 10 6 H 0.000000 7 C 2.235703 0.000000 8 H 2.492804 1.123163 0.000000 9 C 3.466993 1.516943 2.155174 0.000000 10 H 4.358522 2.173652 2.521944 1.123942 0.000000 11 H 3.671093 2.144531 2.403589 1.123054 1.803631 12 C 4.026907 2.538113 3.487735 1.517293 2.157733 13 H 4.879435 3.181742 4.111024 2.183795 2.293940 14 H 4.698818 3.398693 4.217333 2.167296 2.759445 15 C 3.056312 1.611954 2.216304 2.562979 2.731420 16 H 2.936939 2.192435 2.401080 3.472067 3.663109 17 C 3.611983 2.560710 3.485851 3.095876 3.380506 18 H 3.509244 3.133064 4.090151 3.794705 4.285336 19 C 4.448565 2.537952 2.844783 2.830479 2.354334 20 C 4.934611 3.439031 4.309772 3.426755 3.329893 21 O 5.148186 3.225758 3.118134 3.457273 2.729661 22 O 5.957343 4.537720 5.461653 4.290071 4.166888 23 O 5.318128 3.414579 3.997234 3.266789 2.727921 11 12 13 14 15 11 H 0.000000 12 C 2.175345 0.000000 13 H 3.011762 1.128858 0.000000 14 H 2.299255 1.128037 1.797506 0.000000 15 C 3.523960 3.146277 3.293001 4.234119 0.000000 16 H 4.286091 4.179707 4.401276 5.241485 1.116057 17 C 4.152007 2.930213 2.847104 4.040295 1.470842 18 H 4.750630 3.417596 3.475844 4.439552 2.282160 19 C 3.811189 3.509947 3.275205 4.523987 1.524849 20 C 4.542453 3.040846 2.413691 4.066609 2.364977 21 O 4.231417 4.409918 4.193243 5.308623 2.518309 22 O 5.357287 3.547748 2.679903 4.389437 3.580570 23 O 4.334169 3.381080 2.722223 4.348713 2.391072 16 17 18 19 20 16 H 0.000000 17 C 2.204807 0.000000 18 H 2.699662 1.079502 0.000000 19 C 2.199619 2.342255 3.388645 0.000000 20 C 3.241670 1.443571 2.243983 2.278246 0.000000 21 O 2.865540 3.546537 4.569638 1.221262 3.411437 22 O 4.439213 2.476791 2.951514 3.393341 1.225935 23 O 3.244561 2.344098 3.373434 1.390308 1.424020 21 22 23 21 O 0.000000 22 O 4.427999 0.000000 23 O 2.230543 2.227775 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 -1.794677 -1.192861 0.315611 2 1 0 -1.623820 -2.255555 0.080445 3 6 0 -2.515408 -0.395232 -0.584930 4 1 0 -3.262634 -0.851554 -1.253183 5 6 0 -2.132697 0.957833 -0.743998 6 1 0 -2.590057 1.601451 -1.504365 7 6 0 -0.910754 1.376835 -0.045647 8 1 0 -0.800014 2.494153 -0.016783 9 6 0 -0.807283 0.845700 1.371499 10 1 0 0.218521 1.050336 1.782712 11 1 0 -1.532028 1.422663 2.006408 12 6 0 -1.086923 -0.641403 1.483305 13 1 0 -0.123962 -1.212576 1.627490 14 1 0 -1.695889 -0.834412 2.413023 15 6 0 0.306438 0.808391 -0.936551 16 1 0 0.320828 1.437230 -1.858470 17 6 0 0.214883 -0.645173 -1.141849 18 1 0 -0.440435 -1.152755 -1.833400 19 6 0 1.590785 0.956463 -0.128038 20 6 0 1.245788 -1.283674 -0.358620 21 8 0 2.258701 1.926538 0.194952 22 8 0 1.549211 -2.436146 -0.071113 23 8 0 2.050661 -0.292924 0.272590 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2442146 0.8683927 0.6705599 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 471.2153224134 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.012573 -0.005903 -0.001714 Ang= 1.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.466586514404E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 0.037388620 0.013962534 -0.030799164 2 1 -0.009710041 -0.005773228 0.006763327 3 6 0.001561299 0.044902546 -0.004014485 4 1 -0.000642403 0.001981584 0.002117649 5 6 -0.000167896 -0.048038991 0.009973642 6 1 -0.001251982 0.000415810 0.002788276 7 6 0.005508607 -0.001538545 -0.012722182 8 1 0.001249878 -0.000233388 -0.001972953 9 6 -0.002865187 0.000669091 0.002502565 10 1 -0.000580203 0.001096804 0.000232107 11 1 -0.000465864 -0.001221790 0.000294605 12 6 -0.005314967 -0.001717096 0.007440062 13 1 -0.000138375 0.000632245 0.000780001 14 1 -0.000553633 -0.000309052 -0.000842529 15 6 -0.010912330 0.002589683 0.007552407 16 1 0.001385198 -0.001408999 -0.001302496 17 6 -0.025087562 -0.003999782 0.023670581 18 1 0.004496239 -0.000055037 -0.007465162 19 6 0.001093819 0.000461559 -0.002482043 20 6 0.003387136 -0.002263039 -0.001645734 21 8 -0.000562224 0.000725967 0.001211457 22 8 0.000292965 -0.000408362 -0.000130078 23 8 0.001888906 -0.000470511 -0.001949854 ------------------------------------------------------------------- Cartesian Forces: Max 0.048038991 RMS 0.011414050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043660409 RMS 0.004426446 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 --- -0.01445 -0.00654 0.00305 0.00698 0.00889 Eigenvalues --- 0.01223 0.01371 0.01771 0.01936 0.02189 Eigenvalues --- 0.02464 0.02937 0.02983 0.03200 0.03337 Eigenvalues --- 0.03529 0.03696 0.03714 0.03786 0.03988 Eigenvalues --- 0.04139 0.04311 0.04549 0.05593 0.06090 Eigenvalues --- 0.06585 0.06761 0.07138 0.07608 0.08107 Eigenvalues --- 0.08864 0.09574 0.09671 0.10477 0.13358 Eigenvalues --- 0.14200 0.15107 0.17228 0.18147 0.22763 Eigenvalues --- 0.28345 0.30191 0.30872 0.31895 0.32232 Eigenvalues --- 0.32365 0.33047 0.33691 0.34095 0.35309 Eigenvalues --- 0.35464 0.35854 0.36281 0.37586 0.40131 Eigenvalues --- 0.40789 0.42505 0.43455 0.50879 0.59761 Eigenvalues --- 0.72008 1.18907 1.19876 Eigenvectors required to have negative eigenvalues: R4 D69 D4 D63 D81 1 0.75082 -0.15788 -0.15179 -0.15007 0.14464 D82 D3 D10 D66 D12 1 0.14329 -0.14254 0.14130 -0.13854 0.12861 RFO step: Lambda0=2.047457520D-02 Lambda=-1.67127850D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.03980456 RMS(Int)= 0.00316906 Iteration 2 RMS(Cart)= 0.00517467 RMS(Int)= 0.00061084 Iteration 3 RMS(Cart)= 0.00000548 RMS(Int)= 0.00061083 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08197 0.00117 0.00000 0.00162 0.00162 2.08359 R2 2.65009 0.00115 0.00000 -0.00509 -0.00447 2.64563 R3 2.78280 0.00045 0.00000 -0.00511 -0.00562 2.77718 R4 4.80395 -0.01983 0.00000 0.24132 0.24084 5.04479 R5 2.08139 -0.00191 0.00000 0.00217 0.00217 2.08356 R6 2.67418 -0.04366 0.00000 -0.08579 -0.08491 2.58927 R7 2.07145 -0.00113 0.00000 0.00358 0.00358 2.07504 R8 2.77500 -0.00382 0.00000 0.00541 0.00559 2.78060 R9 2.12247 -0.00032 0.00000 0.00187 0.00187 2.12434 R10 2.86661 0.00113 0.00000 0.01335 0.01348 2.88009 R11 3.04615 -0.01162 0.00000 -0.07240 -0.07204 2.97411 R12 2.12394 -0.00008 0.00000 -0.00175 -0.00175 2.12219 R13 2.12226 -0.00002 0.00000 0.00050 0.00050 2.12276 R14 2.86727 -0.00353 0.00000 0.00104 0.00040 2.86767 R15 2.13323 -0.00026 0.00000 -0.00088 -0.00088 2.13236 R16 2.13168 -0.00033 0.00000 0.00097 0.00097 2.13265 R17 2.10904 0.00022 0.00000 0.00619 0.00619 2.11523 R18 2.77949 -0.00311 0.00000 -0.01412 -0.01411 2.76538 R19 2.88155 0.00014 0.00000 0.00682 0.00674 2.88829 R20 2.03996 0.00244 0.00000 0.00013 0.00013 2.04010 R21 2.72795 0.00188 0.00000 -0.01253 -0.01235 2.71561 R22 2.30785 0.00071 0.00000 0.00056 0.00056 2.30841 R23 2.62730 0.00237 0.00000 -0.00242 -0.00262 2.62468 R24 2.31668 0.00044 0.00000 0.00116 0.00116 2.31784 R25 2.69101 0.00124 0.00000 0.00911 0.00911 2.70012 A1 2.08432 0.00223 0.00000 -0.02208 -0.02220 2.06212 A2 2.04422 0.00064 0.00000 0.01225 0.01158 2.05580 A3 1.53363 0.00255 0.00000 0.00723 0.00713 1.54076 A4 2.14505 -0.00187 0.00000 0.00043 -0.00111 2.14395 A5 1.48626 -0.00182 0.00000 -0.05086 -0.05122 1.43504 A6 1.56480 0.00609 0.00000 -0.01868 -0.01846 1.54635 A7 2.09743 -0.00052 0.00000 -0.00936 -0.00951 2.08792 A8 2.06806 0.00309 0.00000 0.02113 0.02125 2.08931 A9 2.10762 -0.00245 0.00000 -0.00942 -0.00950 2.09813 A10 2.12532 -0.00324 0.00000 -0.00242 -0.00234 2.12298 A11 2.03131 0.00643 0.00000 0.01969 0.01958 2.05089 A12 2.10544 -0.00300 0.00000 -0.01523 -0.01520 2.09024 A13 1.95855 0.00226 0.00000 -0.00039 -0.00009 1.95847 A14 1.98355 -0.00323 0.00000 -0.02431 -0.02487 1.95868 A15 1.83888 -0.00119 0.00000 0.00869 0.00880 1.84768 A16 1.89397 -0.00119 0.00000 -0.00059 -0.00097 1.89301 A17 1.86561 -0.00098 0.00000 -0.01423 -0.01441 1.85120 A18 1.91915 0.00462 0.00000 0.03267 0.03328 1.95243 A19 1.91804 0.00133 0.00000 0.00415 0.00409 1.92213 A20 1.87995 0.00063 0.00000 -0.00185 -0.00178 1.87817 A21 1.98170 -0.00279 0.00000 -0.00093 -0.00102 1.98068 A22 1.86357 -0.00049 0.00000 0.00049 0.00049 1.86406 A23 1.89621 0.00115 0.00000 0.00467 0.00457 1.90078 A24 1.92083 0.00028 0.00000 -0.00652 -0.00639 1.91443 A25 1.97924 -0.00465 0.00000 -0.00531 -0.00565 1.97359 A26 1.89841 0.00163 0.00000 0.01190 0.01210 1.91051 A27 1.90711 0.00125 0.00000 -0.00589 -0.00587 1.90124 A28 1.92634 0.00186 0.00000 0.00057 0.00034 1.92668 A29 1.90490 0.00087 0.00000 0.00513 0.00554 1.91044 A30 1.84280 -0.00067 0.00000 -0.00661 -0.00664 1.83617 A31 1.84168 0.00071 0.00000 -0.01081 -0.01037 1.83131 A32 1.95912 -0.00108 0.00000 0.02768 0.02754 1.98667 A33 1.88464 0.00225 0.00000 0.01122 0.01082 1.89546 A34 2.02899 -0.00158 0.00000 -0.01048 -0.01107 2.01793 A35 1.95241 -0.00063 0.00000 -0.01368 -0.01391 1.93850 A36 1.79507 0.00057 0.00000 -0.00178 -0.00142 1.79365 A37 1.75391 -0.00121 0.00000 -0.04693 -0.04715 1.70676 A38 1.35523 0.00117 0.00000 -0.07189 -0.07272 1.28251 A39 1.72963 0.00330 0.00000 0.01111 0.01186 1.74149 A40 2.20419 -0.00209 0.00000 -0.01015 -0.01542 2.18876 A41 1.89329 0.00183 0.00000 0.00971 0.00925 1.90253 A42 2.18111 -0.00012 0.00000 0.01220 0.01043 2.19154 A43 2.31585 0.00017 0.00000 -0.00261 -0.00256 2.31329 A44 1.92211 -0.00076 0.00000 -0.00281 -0.00293 1.91918 A45 2.04508 0.00057 0.00000 0.00529 0.00533 2.05041 A46 2.37430 0.00094 0.00000 0.00915 0.00897 2.38327 A47 1.91389 -0.00201 0.00000 -0.00460 -0.00434 1.90955 A48 1.99347 0.00111 0.00000 -0.00371 -0.00392 1.98956 A49 1.88655 0.00049 0.00000 -0.00032 -0.00036 1.88619 D1 0.47151 -0.00243 0.00000 0.04108 0.04038 0.51189 D2 -2.51924 -0.00307 0.00000 0.02435 0.02333 -2.49590 D3 -2.82284 0.00552 0.00000 -0.03240 -0.03235 -2.85518 D4 0.46960 0.00488 0.00000 -0.04913 -0.04939 0.42021 D5 1.95158 -0.00083 0.00000 0.02326 0.02343 1.97501 D6 -1.03917 -0.00147 0.00000 0.00653 0.00638 -1.03278 D7 2.64974 0.00591 0.00000 0.00642 0.00565 2.65539 D8 0.49933 0.00552 0.00000 0.00055 0.00017 0.49950 D9 -1.50426 0.00476 0.00000 0.00510 0.00469 -1.49957 D10 -0.34239 -0.00200 0.00000 0.08113 0.08089 -0.26150 D11 -2.49279 -0.00239 0.00000 0.07525 0.07541 -2.41738 D12 1.78680 -0.00315 0.00000 0.07980 0.07993 1.86673 D13 1.12378 -0.00006 0.00000 0.00823 0.00767 1.13145 D14 -1.02663 -0.00046 0.00000 0.00236 0.00220 -1.02443 D15 -3.03023 -0.00121 0.00000 0.00691 0.00672 -3.02351 D16 -3.07081 -0.00220 0.00000 0.00126 0.00189 -3.06892 D17 1.02817 -0.00031 0.00000 0.01042 0.00955 1.03772 D18 -1.13593 0.00028 0.00000 0.00293 0.00302 -1.13291 D19 1.12201 -0.00431 0.00000 0.01973 0.02023 1.14224 D20 -1.06219 -0.00242 0.00000 0.02889 0.02789 -1.03430 D21 3.05689 -0.00183 0.00000 0.02140 0.02136 3.07825 D22 -1.02598 -0.00190 0.00000 0.01417 0.01408 -1.01190 D23 3.07300 -0.00001 0.00000 0.02333 0.02174 3.09474 D24 0.90890 0.00058 0.00000 0.01584 0.01521 0.92411 D25 3.03140 0.00030 0.00000 0.02009 0.02035 3.05175 D26 0.10796 -0.00035 0.00000 0.01152 0.01140 0.11936 D27 0.04157 -0.00052 0.00000 0.00323 0.00319 0.04475 D28 -2.88187 -0.00117 0.00000 -0.00534 -0.00577 -2.88764 D29 -2.90862 -0.00086 0.00000 0.02628 0.02670 -2.88193 D30 -0.75144 -0.00318 0.00000 0.00618 0.00640 -0.74505 D31 1.35075 -0.00013 0.00000 0.03832 0.03876 1.38951 D32 0.44847 -0.00146 0.00000 0.01617 0.01631 0.46478 D33 2.60566 -0.00377 0.00000 -0.00393 -0.00399 2.60166 D34 -1.57534 -0.00073 0.00000 0.02822 0.02837 -1.54697 D35 2.97137 0.00064 0.00000 0.02446 0.02432 2.99570 D36 -1.28787 0.00112 0.00000 0.02621 0.02609 -1.26179 D37 0.84370 0.00011 0.00000 0.01600 0.01607 0.85976 D38 -1.11986 0.00034 0.00000 0.00585 0.00594 -1.11392 D39 0.90408 0.00081 0.00000 0.00761 0.00770 0.91178 D40 3.03565 -0.00019 0.00000 -0.00261 -0.00232 3.03333 D41 0.91505 0.00105 0.00000 0.00661 0.00674 0.92179 D42 2.93899 0.00153 0.00000 0.00837 0.00850 2.94749 D43 -1.21262 0.00052 0.00000 -0.00185 -0.00152 -1.21414 D44 1.25085 0.00197 0.00000 0.03620 0.03668 1.28753 D45 -0.97552 0.00417 0.00000 0.03897 0.04010 -0.93542 D46 -2.94197 0.00275 0.00000 0.02014 0.02035 -2.92163 D47 -0.83572 0.00044 0.00000 0.03920 0.03943 -0.79629 D48 -3.06209 0.00264 0.00000 0.04198 0.04285 -3.01924 D49 1.25464 0.00122 0.00000 0.02315 0.02310 1.27773 D50 -2.88833 -0.00005 0.00000 0.03059 0.03122 -2.85711 D51 1.16848 0.00215 0.00000 0.03337 0.03464 1.20312 D52 -0.79797 0.00073 0.00000 0.01454 0.01488 -0.78309 D53 -0.31058 0.00079 0.00000 -0.06301 -0.06309 -0.37367 D54 1.82440 0.00099 0.00000 -0.05087 -0.05113 1.77327 D55 -2.44099 0.00172 0.00000 -0.05555 -0.05574 -2.49673 D56 -2.45035 0.00013 0.00000 -0.07113 -0.07104 -2.52139 D57 -0.31537 0.00032 0.00000 -0.05899 -0.05907 -0.37444 D58 1.70242 0.00106 0.00000 -0.06367 -0.06369 1.63873 D59 1.79815 -0.00010 0.00000 -0.07076 -0.07067 1.72748 D60 -2.35006 0.00009 0.00000 -0.05863 -0.05870 -2.40876 D61 -0.33227 0.00083 0.00000 -0.06331 -0.06332 -0.39558 D62 -0.08546 0.00055 0.00000 -0.02775 -0.02749 -0.11295 D63 1.35104 0.00096 0.00000 -0.15166 -0.15085 1.20018 D64 -1.88986 -0.00306 0.00000 -0.02428 -0.02439 -1.91425 D65 -2.20795 0.00172 0.00000 -0.02781 -0.02739 -2.23535 D66 -0.77146 0.00213 0.00000 -0.15171 -0.15076 -0.92221 D67 2.27083 -0.00190 0.00000 -0.02433 -0.02429 2.24654 D68 1.93587 0.00303 0.00000 -0.00313 -0.00269 1.93318 D69 -2.91082 0.00343 0.00000 -0.12704 -0.12605 -3.03687 D70 0.13147 -0.00059 0.00000 0.00034 0.00042 0.13188 D71 -1.24673 0.00016 0.00000 0.02878 0.02881 -1.21792 D72 1.91477 0.00078 0.00000 0.03717 0.03729 1.95207 D73 0.77230 0.00203 0.00000 0.01487 0.01501 0.78731 D74 -2.34938 0.00265 0.00000 0.02325 0.02350 -2.32588 D75 2.96232 0.00012 0.00000 -0.00680 -0.00693 2.95539 D76 -0.15936 0.00074 0.00000 0.00159 0.00156 -0.15780 D77 1.18932 0.00100 0.00000 0.06030 0.06010 1.24942 D78 -1.88723 0.00010 0.00000 0.04257 0.04259 -1.84464 D79 3.01070 0.00142 0.00000 0.01616 0.01583 3.02653 D80 -0.06585 0.00051 0.00000 -0.00157 -0.00167 -0.06753 D81 -0.22857 -0.00268 0.00000 0.13987 0.14072 -0.08785 D82 2.97807 -0.00359 0.00000 0.12214 0.12321 3.10128 D83 0.12521 -0.00045 0.00000 -0.00237 -0.00245 0.12276 D84 -2.99994 0.00006 0.00000 0.00464 0.00469 -2.99525 D85 -0.03842 -0.00011 0.00000 0.00180 0.00191 -0.03651 D86 -3.13052 -0.00083 0.00000 -0.01223 -0.01181 3.14086 Item Value Threshold Converged? Maximum Force 0.043660 0.000450 NO RMS Force 0.004426 0.000300 NO Maximum Displacement 0.239344 0.001800 NO RMS Displacement 0.042787 0.001200 NO Predicted change in Energy= 1.751178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.709945 -1.430046 0.397271 2 1 0 -1.410014 -2.465981 0.167958 3 6 0 -2.471765 -0.737580 -0.551484 4 1 0 -3.147667 -1.295602 -1.220393 5 6 0 -2.257067 0.601222 -0.748754 6 1 0 -2.776332 1.157319 -1.540498 7 6 0 -1.117163 1.216761 -0.051018 8 1 0 -1.173746 2.339487 -0.052843 9 6 0 -1.000099 0.741775 1.392416 10 1 0 -0.040051 1.110127 1.843845 11 1 0 -1.835620 1.215515 1.974923 12 6 0 -1.065594 -0.767144 1.539705 13 1 0 -0.031107 -1.193053 1.687059 14 1 0 -1.630290 -1.028860 2.481112 15 6 0 0.157000 0.843502 -0.896077 16 1 0 0.095436 1.486808 -1.810007 17 6 0 0.304194 -0.591662 -1.141253 18 1 0 -0.337300 -1.187301 -1.773057 19 6 0 1.401840 1.175116 -0.073607 20 6 0 1.416758 -1.085283 -0.377307 21 8 0 1.904006 2.232802 0.274730 22 8 0 1.912547 -2.179930 -0.131618 23 8 0 2.055583 0.004822 0.289895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102589 0.000000 3 C 1.400006 2.152274 0.000000 4 H 2.168400 2.513313 1.102574 0.000000 5 C 2.395572 3.311433 1.370182 2.147917 0.000000 6 H 3.403908 4.232487 2.159062 2.501434 1.098061 7 C 2.749171 3.700851 2.429992 3.435454 1.471430 8 H 3.833992 4.816336 3.376661 4.298070 2.163202 9 C 2.492188 3.457893 2.851848 3.948382 2.486831 10 H 3.366541 4.180185 3.881347 4.983408 3.449016 11 H 3.082819 4.123066 3.256070 4.270506 2.823719 12 C 1.469620 2.210511 2.520171 3.497490 2.920459 13 H 2.130308 2.414414 3.342954 4.263418 3.755996 14 H 2.123603 2.732127 3.160627 4.009329 3.671791 15 C 3.213605 3.813185 3.086903 3.949907 2.430663 16 H 4.079156 4.669396 3.622472 4.313602 2.728515 17 C 2.669588 2.857554 2.841667 3.523796 2.852558 18 H 2.579420 2.559937 2.500086 2.866239 2.816650 19 C 4.085561 4.606785 4.346446 5.302601 3.764676 20 C 3.239615 3.192849 3.907921 4.646397 4.059466 21 O 5.147050 5.750887 5.352866 6.340696 4.585206 22 O 3.736910 3.348281 4.634529 5.251022 5.049886 23 O 4.031076 4.257946 4.664329 5.571883 4.475873 6 7 8 9 10 6 H 0.000000 7 C 2.230454 0.000000 8 H 2.485744 1.124153 0.000000 9 C 3.453934 1.524078 2.161391 0.000000 10 H 4.352383 2.182211 2.528639 1.123016 0.000000 11 H 3.639576 2.149562 2.411063 1.123316 1.803428 12 C 4.014702 2.543411 3.492716 1.517505 2.160645 13 H 4.845372 3.163484 4.100210 2.183877 2.308528 14 H 4.718701 3.423126 4.239708 2.171992 2.740480 15 C 3.019635 1.573829 2.172532 2.566403 2.759908 16 H 2.903145 2.153455 2.329272 3.465658 3.675716 17 C 3.564824 2.545440 3.458407 3.146222 3.453318 18 H 3.391195 3.058287 4.012108 3.765747 4.295173 19 C 4.428229 2.519449 2.826629 2.847160 2.399979 20 C 4.895333 3.438986 4.306395 3.508740 3.446104 21 O 5.133935 3.204047 3.096973 3.450538 2.738956 22 O 5.925180 4.552269 5.473257 4.398016 4.305760 23 O 5.293958 3.413405 3.999587 3.331042 2.833398 11 12 13 14 15 11 H 0.000000 12 C 2.171012 0.000000 13 H 3.023298 1.128395 0.000000 14 H 2.309893 1.128549 1.793005 0.000000 15 C 3.514480 3.165747 3.294774 4.255062 0.000000 16 H 4.257731 4.201055 4.407623 5.265018 1.119330 17 C 4.189898 3.015734 2.910919 4.129758 1.463378 18 H 4.697429 3.417797 3.473642 4.449144 2.266624 19 C 3.831352 3.530352 3.280474 4.536289 1.528415 20 C 4.626512 3.152494 2.523794 4.178307 2.361424 21 O 4.232060 4.406628 4.180410 5.291296 2.520511 22 O 5.478623 3.695755 2.838891 4.550057 3.578755 23 O 4.409825 3.449595 2.782310 4.410849 2.390509 16 17 18 19 20 16 H 0.000000 17 C 2.193365 0.000000 18 H 2.709148 1.079572 0.000000 19 C 2.195206 2.337991 3.390244 0.000000 20 C 3.227100 1.437037 2.243936 2.280758 0.000000 21 O 2.858945 3.541470 4.573182 1.221560 3.416468 22 O 4.423104 2.475633 2.956594 3.394190 1.226549 23 O 3.232344 2.339090 3.376806 1.388921 1.428840 21 22 23 21 O 0.000000 22 O 4.431411 0.000000 23 O 2.233182 2.229636 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 -1.852926 -1.190359 0.387217 2 1 0 -1.688338 -2.263465 0.194720 3 6 0 -2.504066 -0.435266 -0.595570 4 1 0 -3.237977 -0.921473 -1.259383 5 6 0 -2.112866 0.856919 -0.829274 6 1 0 -2.543641 1.450253 -1.646664 7 6 0 -0.911862 1.340409 -0.130037 8 1 0 -0.820632 2.460252 -0.166777 9 6 0 -0.878182 0.901055 1.328951 10 1 0 0.115530 1.155161 1.786260 11 1 0 -1.652339 1.498486 1.881758 12 6 0 -1.143107 -0.580814 1.520528 13 1 0 -0.175584 -1.133286 1.699268 14 1 0 -1.750277 -0.735949 2.459091 15 6 0 0.313933 0.776741 -0.940373 16 1 0 0.349996 1.392727 -1.874269 17 6 0 0.274965 -0.672513 -1.139419 18 1 0 -0.430290 -1.199292 -1.764395 19 6 0 1.579976 0.969204 -0.106019 20 6 0 1.302436 -1.282375 -0.341017 21 8 0 2.211674 1.962881 0.219209 22 8 0 1.646871 -2.423920 -0.053508 23 8 0 2.069423 -0.264138 0.304358 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2410448 0.8510563 0.6645957 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 470.2038816537 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.014535 0.008754 -0.007595 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.413313085697E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.038280465 0.007259438 -0.028793622 2 1 -0.009616434 -0.005846517 0.008481980 3 6 -0.009203987 -0.002127078 0.001046972 4 1 -0.001331874 -0.000545101 0.001465335 5 6 0.002957743 0.003162090 0.001895582 6 1 -0.000996117 0.001974819 0.001831677 7 6 -0.004246671 0.001324140 -0.000760344 8 1 -0.000504376 0.000449540 -0.000179928 9 6 -0.002293636 0.002009591 0.000321817 10 1 0.000086165 0.000810247 -0.000745325 11 1 -0.000216914 -0.000765608 -0.000046927 12 6 -0.005246175 -0.001242578 0.007359158 13 1 0.000534909 0.000186715 -0.001027014 14 1 -0.000559558 0.000350288 -0.000402715 15 6 0.001564303 0.007140649 0.001290653 16 1 0.002487542 -0.001614039 -0.002444540 17 6 -0.024536671 -0.008706258 0.022091407 18 1 0.005211342 -0.001151653 -0.007981927 19 6 0.002239125 -0.001121344 -0.002557878 20 6 0.005342459 -0.001594179 -0.000797146 21 8 -0.000768607 0.000317887 0.001574972 22 8 -0.000400751 0.000079362 0.000287910 23 8 0.001217717 -0.000350409 -0.001910099 ------------------------------------------------------------------- Cartesian Forces: Max 0.038280465 RMS 0.007773393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014311213 RMS 0.002096019 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 --- -0.02826 0.00049 0.00327 0.00733 0.00910 Eigenvalues --- 0.01227 0.01371 0.01777 0.02011 0.02247 Eigenvalues --- 0.02431 0.02903 0.02963 0.03188 0.03286 Eigenvalues --- 0.03501 0.03673 0.03697 0.03727 0.04072 Eigenvalues --- 0.04134 0.04304 0.04541 0.05476 0.06083 Eigenvalues --- 0.06536 0.06744 0.07124 0.07607 0.08038 Eigenvalues --- 0.08962 0.09635 0.09753 0.10408 0.13316 Eigenvalues --- 0.14798 0.15798 0.17594 0.18028 0.22720 Eigenvalues --- 0.28246 0.30302 0.30952 0.31896 0.32232 Eigenvalues --- 0.32364 0.33038 0.33766 0.34120 0.35453 Eigenvalues --- 0.35467 0.35886 0.36298 0.37596 0.40231 Eigenvalues --- 0.41147 0.42949 0.44124 0.51251 0.59788 Eigenvalues --- 0.71996 1.18908 1.19875 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D81 D63 1 0.75185 0.17793 -0.17045 0.16652 -0.15968 D66 D82 D4 D10 D3 1 -0.15700 0.15492 -0.14879 0.14587 -0.13434 RFO step: Lambda0=1.023588132D-02 Lambda=-7.42553843D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.759 Iteration 1 RMS(Cart)= 0.06432228 RMS(Int)= 0.00306624 Iteration 2 RMS(Cart)= 0.00463023 RMS(Int)= 0.00053331 Iteration 3 RMS(Cart)= 0.00000686 RMS(Int)= 0.00053328 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08359 0.00111 0.00000 0.00277 0.00277 2.08636 R2 2.64563 0.00341 0.00000 -0.01582 -0.01532 2.63031 R3 2.77718 0.00200 0.00000 0.00717 0.00677 2.78395 R4 5.04479 -0.01431 0.00000 0.23108 0.23098 5.27577 R5 2.08356 0.00020 0.00000 0.00068 0.00068 2.08425 R6 2.58927 0.00420 0.00000 0.06062 0.06114 2.65041 R7 2.07504 0.00015 0.00000 0.00044 0.00044 2.07548 R8 2.78060 -0.00235 0.00000 -0.01214 -0.01218 2.76842 R9 2.12434 0.00047 0.00000 0.00153 0.00153 2.12587 R10 2.88009 -0.00127 0.00000 -0.01020 -0.00994 2.87015 R11 2.97411 0.00267 0.00000 0.09330 0.09319 3.06729 R12 2.12219 0.00004 0.00000 0.00006 0.00006 2.12225 R13 2.12276 -0.00019 0.00000 0.00063 0.00063 2.12339 R14 2.86767 0.00118 0.00000 -0.00275 -0.00300 2.86467 R15 2.13236 0.00029 0.00000 0.00238 0.00238 2.13474 R16 2.13265 -0.00014 0.00000 -0.00085 -0.00085 2.13180 R17 2.11523 0.00093 0.00000 0.00127 0.00127 2.11650 R18 2.76538 0.00576 0.00000 -0.00352 -0.00374 2.76165 R19 2.88829 0.00076 0.00000 0.00144 0.00109 2.88937 R20 2.04010 0.00221 0.00000 0.00143 0.00143 2.04153 R21 2.71561 0.00333 0.00000 0.00036 0.00065 2.71626 R22 2.30841 0.00041 0.00000 0.00132 0.00132 2.30973 R23 2.62468 0.00113 0.00000 -0.00274 -0.00289 2.62179 R24 2.31784 -0.00018 0.00000 0.00016 0.00016 2.31800 R25 2.70012 -0.00009 0.00000 0.00224 0.00246 2.70257 A1 2.06212 0.00254 0.00000 0.02803 0.02712 2.08924 A2 2.05580 0.00057 0.00000 -0.02604 -0.02460 2.03119 A3 1.54076 0.00307 0.00000 0.08360 0.08326 1.62402 A4 2.14395 -0.00159 0.00000 0.00447 0.00346 2.14740 A5 1.43504 0.00335 0.00000 0.00465 0.00500 1.44004 A6 1.54635 0.00044 0.00000 -0.05372 -0.05418 1.49216 A7 2.08792 -0.00007 0.00000 0.00402 0.00403 2.09195 A8 2.08931 -0.00183 0.00000 -0.00690 -0.00697 2.08235 A9 2.09813 0.00193 0.00000 0.00401 0.00403 2.10216 A10 2.12298 0.00055 0.00000 0.00006 -0.00013 2.12285 A11 2.05089 0.00086 0.00000 0.00466 0.00360 2.05450 A12 2.09024 -0.00129 0.00000 0.00548 0.00532 2.09556 A13 1.95847 -0.00085 0.00000 -0.00141 -0.00104 1.95743 A14 1.95868 0.00012 0.00000 -0.00359 -0.00353 1.95515 A15 1.84768 0.00110 0.00000 0.03281 0.03249 1.88017 A16 1.89301 -0.00013 0.00000 0.00310 0.00285 1.89585 A17 1.85120 0.00209 0.00000 -0.01091 -0.01087 1.84033 A18 1.95243 -0.00227 0.00000 -0.02065 -0.02067 1.93176 A19 1.92213 -0.00016 0.00000 0.00280 0.00310 1.92523 A20 1.87817 -0.00042 0.00000 -0.00336 -0.00304 1.87513 A21 1.98068 0.00026 0.00000 -0.00854 -0.00961 1.97106 A22 1.86406 0.00022 0.00000 0.00270 0.00254 1.86660 A23 1.90078 -0.00022 0.00000 0.00823 0.00861 1.90939 A24 1.91443 0.00032 0.00000 -0.00136 -0.00116 1.91328 A25 1.97359 0.00027 0.00000 0.00832 0.00670 1.98029 A26 1.91051 -0.00115 0.00000 -0.01651 -0.01594 1.89457 A27 1.90124 0.00067 0.00000 0.00446 0.00491 1.90616 A28 1.92668 0.00069 0.00000 0.00316 0.00350 1.93018 A29 1.91044 -0.00102 0.00000 -0.00815 -0.00752 1.90292 A30 1.83617 0.00056 0.00000 0.00878 0.00855 1.84472 A31 1.83131 0.00157 0.00000 0.01217 0.01270 1.84401 A32 1.98667 -0.00178 0.00000 0.01450 0.01391 2.00058 A33 1.89546 0.00198 0.00000 -0.00825 -0.00853 1.88693 A34 2.01793 -0.00031 0.00000 -0.01698 -0.01712 2.00081 A35 1.93850 -0.00049 0.00000 -0.00305 -0.00293 1.93557 A36 1.79365 -0.00087 0.00000 0.00080 0.00107 1.79472 A37 1.70676 0.00246 0.00000 -0.03397 -0.03426 1.67250 A38 1.28251 0.00119 0.00000 -0.04368 -0.04314 1.23937 A39 1.74149 0.00064 0.00000 -0.00497 -0.00434 1.73715 A40 2.18876 0.00133 0.00000 0.02356 0.02092 2.20969 A41 1.90253 -0.00052 0.00000 0.00429 0.00342 1.90595 A42 2.19154 -0.00070 0.00000 -0.03031 -0.03109 2.16046 A43 2.31329 -0.00034 0.00000 -0.00327 -0.00301 2.31028 A44 1.91918 0.00072 0.00000 0.00458 0.00368 1.92286 A45 2.05041 -0.00038 0.00000 -0.00063 -0.00037 2.05004 A46 2.38327 0.00011 0.00000 0.00520 0.00495 2.38822 A47 1.90955 -0.00044 0.00000 -0.00151 -0.00147 1.90808 A48 1.98956 0.00036 0.00000 -0.00247 -0.00272 1.98684 A49 1.88619 0.00128 0.00000 0.00142 0.00107 1.88726 D1 0.51189 -0.00420 0.00000 -0.06477 -0.06541 0.44648 D2 -2.49590 -0.00461 0.00000 -0.07470 -0.07540 -2.57130 D3 -2.85518 0.00380 0.00000 -0.03429 -0.03420 -2.88939 D4 0.42021 0.00339 0.00000 -0.04422 -0.04420 0.37601 D5 1.97501 0.00069 0.00000 0.02854 0.02901 2.00402 D6 -1.03278 0.00029 0.00000 0.01861 0.01902 -1.01376 D7 2.65539 0.00497 0.00000 0.13426 0.13379 2.78918 D8 0.49950 0.00474 0.00000 0.13661 0.13644 0.63594 D9 -1.49957 0.00432 0.00000 0.13263 0.13223 -1.36734 D10 -0.26150 -0.00325 0.00000 0.09732 0.09737 -0.16413 D11 -2.41738 -0.00347 0.00000 0.09966 0.10002 -2.31736 D12 1.86673 -0.00389 0.00000 0.09568 0.09581 1.96254 D13 1.13145 0.00129 0.00000 0.06680 0.06644 1.19789 D14 -1.02443 0.00106 0.00000 0.06914 0.06909 -0.95534 D15 -3.02351 0.00064 0.00000 0.06516 0.06488 -2.95862 D16 -3.06892 0.00049 0.00000 0.05078 0.05210 -3.01683 D17 1.03772 -0.00020 0.00000 0.01545 0.01587 1.05358 D18 -1.13291 0.00067 0.00000 0.04614 0.04700 -1.08591 D19 1.14224 -0.00120 0.00000 0.03724 0.03721 1.17945 D20 -1.03430 -0.00189 0.00000 0.00190 0.00098 -1.03332 D21 3.07825 -0.00101 0.00000 0.03259 0.03212 3.11037 D22 -1.01190 0.00090 0.00000 0.02359 0.02382 -0.98808 D23 3.09474 0.00021 0.00000 -0.01174 -0.01241 3.08233 D24 0.92411 0.00108 0.00000 0.01894 0.01873 0.94284 D25 3.05175 -0.00097 0.00000 0.03713 0.03708 3.08883 D26 0.11936 -0.00146 0.00000 -0.01872 -0.01862 0.10075 D27 0.04475 -0.00123 0.00000 0.02715 0.02704 0.07179 D28 -2.88764 -0.00171 0.00000 -0.02870 -0.02866 -2.91630 D29 -2.88193 -0.00043 0.00000 0.01591 0.01595 -2.86598 D30 -0.74505 -0.00115 0.00000 0.01626 0.01629 -0.72876 D31 1.38951 -0.00314 0.00000 0.01042 0.01024 1.39974 D32 0.46478 -0.00113 0.00000 -0.03818 -0.03816 0.42662 D33 2.60166 -0.00185 0.00000 -0.03783 -0.03782 2.56384 D34 -1.54697 -0.00384 0.00000 -0.04367 -0.04388 -1.59085 D35 2.99570 0.00118 0.00000 0.05045 0.05007 3.04577 D36 -1.26179 0.00112 0.00000 0.05326 0.05303 -1.20876 D37 0.85976 0.00140 0.00000 0.04370 0.04341 0.90317 D38 -1.11392 0.00008 0.00000 0.04843 0.04838 -1.06554 D39 0.91178 0.00002 0.00000 0.05124 0.05133 0.96311 D40 3.03333 0.00029 0.00000 0.04169 0.04171 3.07504 D41 0.92179 0.00125 0.00000 0.02516 0.02527 0.94706 D42 2.94749 0.00119 0.00000 0.02796 0.02823 2.97572 D43 -1.21414 0.00146 0.00000 0.01841 0.01861 -1.19554 D44 1.28753 -0.00005 0.00000 0.05382 0.05421 1.34174 D45 -0.93542 0.00036 0.00000 0.05663 0.05699 -0.87843 D46 -2.92163 0.00118 0.00000 0.05269 0.05330 -2.86833 D47 -0.79629 -0.00064 0.00000 0.04466 0.04480 -0.75149 D48 -3.01924 -0.00023 0.00000 0.04747 0.04758 -2.97166 D49 1.27773 0.00060 0.00000 0.04354 0.04389 1.32162 D50 -2.85711 -0.00052 0.00000 0.05872 0.05859 -2.79852 D51 1.20312 -0.00011 0.00000 0.06153 0.06137 1.26449 D52 -0.78309 0.00071 0.00000 0.05760 0.05768 -0.72541 D53 -0.37367 0.00097 0.00000 -0.09504 -0.09508 -0.46876 D54 1.77327 0.00018 0.00000 -0.10822 -0.10843 1.66484 D55 -2.49673 0.00066 0.00000 -0.10054 -0.10049 -2.59723 D56 -2.52139 0.00115 0.00000 -0.09886 -0.09877 -2.62016 D57 -0.37444 0.00036 0.00000 -0.11203 -0.11211 -0.48656 D58 1.63873 0.00085 0.00000 -0.10435 -0.10418 1.53456 D59 1.72748 0.00083 0.00000 -0.10604 -0.10612 1.62136 D60 -2.40876 0.00004 0.00000 -0.11921 -0.11946 -2.52822 D61 -0.39558 0.00052 0.00000 -0.11153 -0.11152 -0.50711 D62 -0.11295 -0.00066 0.00000 -0.05374 -0.05283 -0.16578 D63 1.20018 0.00245 0.00000 -0.13219 -0.13321 1.06698 D64 -1.91425 -0.00219 0.00000 -0.03621 -0.03575 -1.94999 D65 -2.23535 -0.00108 0.00000 -0.06876 -0.06783 -2.30318 D66 -0.92221 0.00204 0.00000 -0.14722 -0.14821 -1.07042 D67 2.24654 -0.00260 0.00000 -0.05124 -0.05075 2.19580 D68 1.93318 0.00031 0.00000 -0.05611 -0.05563 1.87755 D69 -3.03687 0.00343 0.00000 -0.13457 -0.13601 3.11031 D70 0.13188 -0.00122 0.00000 -0.03859 -0.03854 0.09334 D71 -1.21792 -0.00053 0.00000 0.10026 0.09979 -1.11814 D72 1.95207 -0.00065 0.00000 0.06992 0.06916 2.02122 D73 0.78731 0.00223 0.00000 0.10845 0.10851 0.89582 D74 -2.32588 0.00212 0.00000 0.07811 0.07788 -2.24800 D75 2.95539 0.00105 0.00000 0.08696 0.08717 3.04257 D76 -0.15780 0.00094 0.00000 0.05662 0.05654 -0.10126 D77 1.24942 -0.00082 0.00000 0.08345 0.08424 1.33365 D78 -1.84464 -0.00171 0.00000 0.04723 0.04759 -1.79704 D79 3.02653 0.00197 0.00000 0.04569 0.04621 3.07274 D80 -0.06753 0.00108 0.00000 0.00947 0.00957 -0.05796 D81 -0.08785 -0.00272 0.00000 0.14082 0.13934 0.05149 D82 3.10128 -0.00361 0.00000 0.10460 0.10270 -3.07920 D83 0.12276 -0.00016 0.00000 -0.05278 -0.05273 0.07003 D84 -2.99525 -0.00025 0.00000 -0.07791 -0.07817 -3.07342 D85 -0.03651 -0.00042 0.00000 0.02756 0.02747 -0.00904 D86 3.14086 -0.00109 0.00000 0.00008 -0.00016 3.14070 Item Value Threshold Converged? Maximum Force 0.014311 0.000450 NO RMS Force 0.002096 0.000300 NO Maximum Displacement 0.362226 0.001800 NO RMS Displacement 0.065516 0.001200 NO Predicted change in Energy= 7.342564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.753388 -1.428290 0.429245 2 1 0 -1.512400 -2.496145 0.285897 3 6 0 -2.514248 -0.758812 -0.524842 4 1 0 -3.211610 -1.323552 -1.166110 5 6 0 -2.275780 0.602958 -0.761110 6 1 0 -2.819336 1.156490 -1.538544 7 6 0 -1.140446 1.224845 -0.075213 8 1 0 -1.195828 2.348251 -0.096097 9 6 0 -1.030432 0.771410 1.370158 10 1 0 -0.097370 1.185237 1.838531 11 1 0 -1.900348 1.212055 1.928431 12 6 0 -1.041844 -0.737191 1.518471 13 1 0 0.012545 -1.139234 1.570872 14 1 0 -1.520374 -1.006290 2.503965 15 6 0 0.204514 0.843007 -0.899756 16 1 0 0.204222 1.506237 -1.802272 17 6 0 0.356972 -0.581085 -1.190286 18 1 0 -0.311939 -1.194157 -1.776645 19 6 0 1.409709 1.138182 -0.006344 20 6 0 1.462068 -1.102382 -0.433266 21 8 0 1.850130 2.175700 0.466412 22 8 0 1.982455 -2.197664 -0.248370 23 8 0 2.086328 -0.036754 0.287872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104056 0.000000 3 C 1.391901 2.163174 0.000000 4 H 2.163917 2.524008 1.102936 0.000000 5 C 2.411598 3.359080 1.402536 2.179735 0.000000 6 H 3.418994 4.287005 2.188390 2.538344 1.098295 7 C 2.769350 3.756930 2.454464 3.460361 1.464985 8 H 3.853456 4.869735 3.402337 4.323244 2.157449 9 C 2.499333 3.476325 2.852073 3.947032 2.474181 10 H 3.399854 4.238580 3.899508 5.002038 3.441316 11 H 3.039832 4.074208 3.206204 4.210094 2.783088 12 C 1.473203 2.198768 2.518644 3.501239 2.918062 13 H 2.122589 2.412017 3.304757 4.233227 3.702675 14 H 2.129987 2.671995 3.197296 4.053441 3.717665 15 C 3.280002 3.937449 3.177743 4.053989 2.495738 16 H 4.174129 4.829732 3.761962 4.481107 2.837313 17 C 2.791819 3.056325 2.952677 3.645081 2.918482 18 H 2.645476 2.718522 2.570350 2.966073 2.849142 19 C 4.096548 4.672522 4.389176 5.363001 3.799865 20 C 3.345041 3.362623 3.992182 4.735952 4.121550 21 O 5.096614 5.758935 5.351798 6.366404 4.582954 22 O 3.873968 3.548034 4.729383 5.346460 5.122397 23 O 4.086537 4.358836 4.727280 5.642523 4.531842 6 7 8 9 10 6 H 0.000000 7 C 2.228155 0.000000 8 H 2.477241 1.124964 0.000000 9 C 3.436424 1.518817 2.159558 0.000000 10 H 4.337575 2.179907 2.510378 1.123045 0.000000 11 H 3.587135 2.142943 2.426109 1.123651 1.805418 12 C 4.011339 2.529651 3.485756 1.515916 2.165686 13 H 4.791488 3.102879 4.049877 2.186012 2.342411 14 H 4.765165 3.431395 4.256595 2.164666 2.696393 15 C 3.106443 1.623142 2.207393 2.585097 2.776053 16 H 3.055123 2.206819 2.362237 3.482622 3.667349 17 C 3.637221 2.597505 3.491339 3.210920 3.535542 18 H 3.445181 3.071297 4.019223 3.779161 4.333249 19 C 4.498088 2.552557 2.874221 2.825521 2.382659 20 C 4.965336 3.509597 4.368634 3.602220 3.581355 21 O 5.182909 3.184499 3.102266 3.329628 2.580016 22 O 5.997674 4.636385 5.548875 4.529075 4.486072 23 O 5.368907 3.483610 4.075320 3.396861 2.943865 11 12 13 14 15 11 H 0.000000 12 C 2.169022 0.000000 13 H 3.052142 1.129655 0.000000 14 H 2.323075 1.128098 1.799494 0.000000 15 C 3.544754 3.146149 3.173347 4.240337 0.000000 16 H 4.293473 4.196782 4.291079 5.275481 1.120004 17 C 4.247028 3.052608 2.837984 4.165659 1.461400 18 H 4.694730 3.405784 3.363655 4.451879 2.277212 19 C 3.834748 3.442702 3.102628 4.414272 1.528990 20 C 4.715938 3.195655 2.473670 4.187066 2.362963 21 O 4.139106 4.237366 3.947827 5.063298 2.520027 22 O 5.607211 3.794877 2.882787 4.611348 3.582047 23 O 4.488268 3.433721 2.676215 4.342737 2.392837 16 17 18 19 20 16 H 0.000000 17 C 2.180544 0.000000 18 H 2.749401 1.080330 0.000000 19 C 2.194088 2.337917 3.396740 0.000000 20 C 3.203318 1.437383 2.227148 2.281475 0.000000 21 O 2.881687 3.545989 4.589311 1.222257 3.421378 22 O 4.392676 2.478453 2.933750 3.393300 1.226635 23 O 3.208091 2.339215 3.369495 1.387390 1.430141 21 22 23 21 O 0.000000 22 O 4.433366 0.000000 23 O 2.232178 2.228873 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 -1.831807 -1.240417 0.513081 2 1 0 -1.671953 -2.332502 0.485923 3 6 0 -2.526412 -0.619092 -0.520779 4 1 0 -3.256837 -1.193735 -1.114692 5 6 0 -2.180718 0.688652 -0.891469 6 1 0 -2.669902 1.197128 -1.733135 7 6 0 -1.009835 1.291674 -0.249924 8 1 0 -0.978243 2.407693 -0.387942 9 6 0 -0.953809 0.984977 1.236549 10 1 0 0.002211 1.374137 1.679054 11 1 0 -1.794358 1.545831 1.727987 12 6 0 -1.083313 -0.494663 1.539695 13 1 0 -0.063794 -0.967224 1.655395 14 1 0 -1.593877 -0.622387 2.537500 15 6 0 0.312286 0.725523 -1.002293 16 1 0 0.374775 1.288809 -1.968323 17 6 0 0.358346 -0.728565 -1.140851 18 1 0 -0.348148 -1.347533 -1.674572 19 6 0 1.524961 1.021014 -0.119167 20 6 0 1.410104 -1.249473 -0.311075 21 8 0 2.037831 2.066198 0.252946 22 8 0 1.842137 -2.355437 -0.003144 23 8 0 2.105198 -0.164260 0.308974 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2337714 0.8343563 0.6544141 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 468.4778468510 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999275 0.026575 0.000718 -0.027237 Ang= 4.36 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) = -0.367969044160E-01 A.U. after 15 cycles NFock= 14 Conv=0.35D-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 0.027087534 0.006524923 -0.023610819 2 1 -0.009785959 -0.002944497 0.006381927 3 6 0.002014965 0.019480958 -0.000902466 4 1 0.000141136 0.001665980 0.000960782 5 6 0.004678189 -0.019690608 0.007976334 6 1 0.000223307 -0.000314480 0.000995189 7 6 0.004416655 -0.002675174 -0.011279504 8 1 0.001179270 -0.001138192 -0.001623699 9 6 -0.001499030 0.000150177 0.000562843 10 1 -0.000254540 0.000325032 -0.000173361 11 1 0.000042710 -0.000566473 0.000566581 12 6 -0.003733720 -0.001699232 0.005873693 13 1 -0.000083161 0.000993496 0.000473732 14 1 -0.000407317 -0.000508006 -0.000739741 15 6 -0.009276455 0.002282106 0.003222279 16 1 -0.001726069 -0.000600210 0.001044312 17 6 -0.021761297 -0.002009717 0.022218880 18 1 0.003385090 0.000984665 -0.007809600 19 6 -0.000418580 -0.000847513 -0.001537694 20 6 0.006149902 -0.000372843 -0.002624844 21 8 0.000383098 0.000473400 0.000157740 22 8 -0.001270999 0.000398823 0.000715622 23 8 0.000515274 0.000087383 -0.000848185 ------------------------------------------------------------------- Cartesian Forces: Max 0.027087534 RMS 0.007382038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020105929 RMS 0.002773528 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 --- -0.01873 -0.00338 0.00348 0.00729 0.00911 Eigenvalues --- 0.01219 0.01422 0.01758 0.02015 0.02229 Eigenvalues --- 0.02396 0.02872 0.02972 0.03106 0.03316 Eigenvalues --- 0.03511 0.03632 0.03691 0.03718 0.04091 Eigenvalues --- 0.04117 0.04299 0.04543 0.05414 0.06091 Eigenvalues --- 0.06565 0.06742 0.07122 0.07605 0.07966 Eigenvalues --- 0.08965 0.09669 0.09876 0.10365 0.13247 Eigenvalues --- 0.14790 0.16257 0.17887 0.17969 0.22714 Eigenvalues --- 0.28136 0.30337 0.31005 0.31903 0.32232 Eigenvalues --- 0.32363 0.33026 0.33778 0.34131 0.35408 Eigenvalues --- 0.35521 0.35897 0.36304 0.37551 0.40177 Eigenvalues --- 0.41214 0.42966 0.44361 0.51328 0.59783 Eigenvalues --- 0.72225 1.18913 1.19874 Eigenvectors required to have negative eigenvalues: R4 D8 D4 D9 R11 1 0.73667 -0.15509 -0.14468 -0.14203 0.14012 D3 D7 D67 D43 D34 1 -0.12786 -0.11982 0.11148 -0.10683 0.10106 RFO step: Lambda0=1.231504519D-02 Lambda=-5.41991769D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.08662937 RMS(Int)= 0.00560795 Iteration 2 RMS(Cart)= 0.00853008 RMS(Int)= 0.00078473 Iteration 3 RMS(Cart)= 0.00002112 RMS(Int)= 0.00078455 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08636 -0.00012 0.00000 -0.00565 -0.00565 2.08072 R2 2.63031 -0.00180 0.00000 -0.01866 -0.01896 2.61135 R3 2.78395 0.00015 0.00000 -0.01029 -0.00917 2.77478 R4 5.27577 -0.01449 0.00000 0.26497 0.26497 5.54074 R5 2.08425 -0.00150 0.00000 0.00078 0.00078 2.08503 R6 2.65041 -0.02011 0.00000 0.02166 0.02115 2.67156 R7 2.07548 -0.00097 0.00000 -0.00012 -0.00012 2.07536 R8 2.76842 -0.00792 0.00000 -0.00587 -0.00602 2.76240 R9 2.12587 -0.00116 0.00000 0.00083 0.00083 2.12671 R10 2.87015 0.00118 0.00000 -0.00491 -0.00532 2.86483 R11 3.06729 -0.01424 0.00000 0.03436 0.03416 3.10146 R12 2.12225 -0.00016 0.00000 0.00070 0.00070 2.12295 R13 2.12339 0.00003 0.00000 0.00034 0.00034 2.12373 R14 2.86467 -0.00092 0.00000 0.00562 0.00653 2.87120 R15 2.13474 -0.00041 0.00000 -0.00231 -0.00231 2.13243 R16 2.13180 -0.00035 0.00000 0.00508 0.00508 2.13687 R17 2.11650 -0.00120 0.00000 -0.00098 -0.00098 2.11552 R18 2.76165 -0.00304 0.00000 -0.02275 -0.02375 2.73789 R19 2.88937 -0.00045 0.00000 0.00217 0.00215 2.89152 R20 2.04153 0.00158 0.00000 -0.00525 -0.00525 2.03628 R21 2.71626 0.00214 0.00000 -0.01087 -0.01115 2.70511 R22 2.30973 0.00060 0.00000 0.00011 0.00011 2.30984 R23 2.62179 0.00041 0.00000 -0.00343 -0.00294 2.61885 R24 2.31800 -0.00079 0.00000 0.00070 0.00070 2.31871 R25 2.70257 -0.00029 0.00000 0.00537 0.00570 2.70827 A1 2.08924 0.00112 0.00000 -0.02471 -0.02644 2.06280 A2 2.03119 0.00083 0.00000 0.01594 0.01514 2.04634 A3 1.62402 0.00419 0.00000 -0.04586 -0.04545 1.57856 A4 2.14740 -0.00112 0.00000 -0.00648 -0.00784 2.13956 A5 1.44004 -0.00337 0.00000 -0.03135 -0.03161 1.40843 A6 1.49216 0.00377 0.00000 -0.00520 -0.00618 1.48598 A7 2.09195 0.00007 0.00000 0.00305 0.00325 2.09520 A8 2.08235 0.00170 0.00000 0.01274 0.01211 2.09446 A9 2.10216 -0.00174 0.00000 -0.01345 -0.01324 2.08892 A10 2.12285 -0.00211 0.00000 -0.00787 -0.00777 2.11509 A11 2.05450 0.00426 0.00000 0.00168 0.00116 2.05566 A12 2.09556 -0.00207 0.00000 0.00263 0.00275 2.09831 A13 1.95743 0.00140 0.00000 0.00063 0.00011 1.95753 A14 1.95515 -0.00180 0.00000 0.01556 0.01458 1.96972 A15 1.88017 -0.00163 0.00000 -0.01488 -0.01463 1.86554 A16 1.89585 -0.00024 0.00000 -0.00208 -0.00091 1.89495 A17 1.84033 -0.00124 0.00000 -0.01816 -0.01800 1.82234 A18 1.93176 0.00366 0.00000 0.01735 0.01697 1.94873 A19 1.92523 0.00072 0.00000 -0.00967 -0.00839 1.91684 A20 1.87513 0.00015 0.00000 -0.00015 0.00058 1.87571 A21 1.97106 -0.00097 0.00000 0.02375 0.02045 1.99151 A22 1.86660 -0.00021 0.00000 -0.00150 -0.00204 1.86455 A23 1.90939 0.00028 0.00000 -0.00340 -0.00265 1.90674 A24 1.91328 0.00006 0.00000 -0.01035 -0.00920 1.90407 A25 1.98029 -0.00304 0.00000 0.02327 0.02190 2.00219 A26 1.89457 0.00118 0.00000 0.01500 0.01481 1.90939 A27 1.90616 0.00078 0.00000 -0.02508 -0.02430 1.88186 A28 1.93018 0.00068 0.00000 0.00274 0.00246 1.93264 A29 1.90292 0.00099 0.00000 -0.01437 -0.01375 1.88918 A30 1.84472 -0.00039 0.00000 -0.00384 -0.00392 1.84080 A31 1.84401 -0.00073 0.00000 -0.02675 -0.02687 1.81714 A32 2.00058 -0.00035 0.00000 0.01752 0.01576 2.01634 A33 1.88693 0.00132 0.00000 -0.00566 -0.00357 1.88336 A34 2.00081 -0.00010 0.00000 0.00836 0.00997 2.01077 A35 1.93557 -0.00012 0.00000 0.01012 0.00985 1.94542 A36 1.79472 0.00014 0.00000 -0.00253 -0.00402 1.79070 A37 1.67250 0.00016 0.00000 -0.02024 -0.02208 1.65042 A38 1.23937 0.00077 0.00000 -0.00659 -0.00534 1.23403 A39 1.73715 0.00240 0.00000 0.00368 0.00384 1.74099 A40 2.20969 -0.00112 0.00000 -0.02006 -0.01971 2.18998 A41 1.90595 0.00077 0.00000 0.00421 0.00316 1.90911 A42 2.16046 0.00080 0.00000 0.01303 0.01340 2.17386 A43 2.31028 -0.00006 0.00000 -0.00033 0.00008 2.31036 A44 1.92286 0.00038 0.00000 -0.00376 -0.00460 1.91826 A45 2.05004 -0.00031 0.00000 0.00410 0.00451 2.05455 A46 2.38822 0.00017 0.00000 0.00681 0.00735 2.39557 A47 1.90808 -0.00093 0.00000 -0.00313 -0.00428 1.90380 A48 1.98684 0.00076 0.00000 -0.00379 -0.00326 1.98358 A49 1.88726 -0.00027 0.00000 -0.00498 -0.00561 1.88165 D1 0.44648 -0.00256 0.00000 0.06872 0.06768 0.51416 D2 -2.57130 -0.00276 0.00000 0.04820 0.04721 -2.52410 D3 -2.88939 0.00280 0.00000 -0.02514 -0.02508 -2.91447 D4 0.37601 0.00259 0.00000 -0.04567 -0.04556 0.33045 D5 2.00402 0.00022 0.00000 0.00104 0.00199 2.00601 D6 -1.01376 0.00001 0.00000 -0.01949 -0.01848 -1.03225 D7 2.78918 0.00433 0.00000 -0.14181 -0.14260 2.64658 D8 0.63594 0.00468 0.00000 -0.17246 -0.17308 0.46287 D9 -1.36734 0.00410 0.00000 -0.16269 -0.16333 -1.53067 D10 -0.16413 -0.00089 0.00000 -0.04672 -0.04639 -0.21051 D11 -2.31736 -0.00054 0.00000 -0.07737 -0.07686 -2.39423 D12 1.96254 -0.00113 0.00000 -0.06760 -0.06712 1.89542 D13 1.19789 -0.00216 0.00000 -0.08687 -0.08709 1.11080 D14 -0.95534 -0.00181 0.00000 -0.11752 -0.11757 -1.07291 D15 -2.95862 -0.00240 0.00000 -0.10774 -0.10783 -3.06645 D16 -3.01683 -0.00162 0.00000 -0.07287 -0.07150 -3.08833 D17 1.05358 -0.00027 0.00000 -0.05950 -0.05925 0.99433 D18 -1.08591 -0.00038 0.00000 -0.07231 -0.07240 -1.15831 D19 1.17945 -0.00229 0.00000 -0.05390 -0.05312 1.12634 D20 -1.03332 -0.00094 0.00000 -0.04054 -0.04087 -1.07419 D21 3.11037 -0.00105 0.00000 -0.05334 -0.05401 3.05636 D22 -0.98808 -0.00096 0.00000 -0.05415 -0.05278 -1.04086 D23 3.08233 0.00039 0.00000 -0.04079 -0.04054 3.04180 D24 0.94284 0.00028 0.00000 -0.05359 -0.05368 0.88916 D25 3.08883 0.00002 0.00000 0.03472 0.03453 3.12337 D26 0.10075 -0.00046 0.00000 0.06089 0.06050 0.16125 D27 0.07179 -0.00032 0.00000 0.01286 0.01295 0.08473 D28 -2.91630 -0.00080 0.00000 0.03903 0.03892 -2.87738 D29 -2.86598 -0.00037 0.00000 -0.00001 -0.00005 -2.86603 D30 -0.72876 -0.00098 0.00000 0.00925 0.00977 -0.71899 D31 1.39974 0.00135 0.00000 0.03065 0.03020 1.42994 D32 0.42662 -0.00083 0.00000 0.02670 0.02663 0.45324 D33 2.56384 -0.00144 0.00000 0.03596 0.03644 2.60028 D34 -1.59085 0.00090 0.00000 0.05736 0.05688 -1.53397 D35 3.04577 -0.00003 0.00000 -0.09520 -0.09526 2.95051 D36 -1.20876 0.00019 0.00000 -0.10222 -0.10180 -1.31056 D37 0.90317 -0.00024 0.00000 -0.10053 -0.10012 0.80305 D38 -1.06554 0.00034 0.00000 -0.08522 -0.08564 -1.15119 D39 0.96311 0.00056 0.00000 -0.09224 -0.09219 0.87093 D40 3.07504 0.00013 0.00000 -0.09055 -0.09051 2.98454 D41 0.94706 0.00073 0.00000 -0.09870 -0.09852 0.84855 D42 2.97572 0.00095 0.00000 -0.10572 -0.10506 2.87066 D43 -1.19554 0.00052 0.00000 -0.10403 -0.10338 -1.29891 D44 1.34174 0.00078 0.00000 -0.09160 -0.09204 1.24970 D45 -0.87843 0.00174 0.00000 -0.09368 -0.09466 -0.97309 D46 -2.86833 0.00091 0.00000 -0.09674 -0.09622 -2.96455 D47 -0.75149 0.00063 0.00000 -0.07526 -0.07596 -0.82744 D48 -2.97166 0.00158 0.00000 -0.07734 -0.07857 -3.05024 D49 1.32162 0.00076 0.00000 -0.08040 -0.08014 1.24148 D50 -2.79852 -0.00024 0.00000 -0.07127 -0.07305 -2.87157 D51 1.26449 0.00072 0.00000 -0.07335 -0.07567 1.18883 D52 -0.72541 -0.00010 0.00000 -0.07641 -0.07723 -0.80264 D53 -0.46876 0.00084 0.00000 0.11108 0.11168 -0.35707 D54 1.66484 0.00070 0.00000 0.14943 0.14956 1.81440 D55 -2.59723 0.00119 0.00000 0.13794 0.13825 -2.45897 D56 -2.62016 0.00037 0.00000 0.10948 0.11015 -2.51001 D57 -0.48656 0.00024 0.00000 0.14783 0.14802 -0.33853 D58 1.53456 0.00072 0.00000 0.13634 0.13672 1.67128 D59 1.62136 0.00043 0.00000 0.11923 0.11936 1.74072 D60 -2.52822 0.00029 0.00000 0.15758 0.15723 -2.37099 D61 -0.50711 0.00078 0.00000 0.14609 0.14593 -0.36118 D62 -0.16578 0.00038 0.00000 0.09243 0.09105 -0.07473 D63 1.06698 0.00163 0.00000 0.07201 0.07132 1.13830 D64 -1.94999 -0.00240 0.00000 0.09538 0.09474 -1.85525 D65 -2.30318 0.00177 0.00000 0.10776 0.10669 -2.19648 D66 -1.07042 0.00302 0.00000 0.08734 0.08696 -0.98346 D67 2.19580 -0.00101 0.00000 0.11071 0.11038 2.30618 D68 1.87755 0.00188 0.00000 0.09260 0.09192 1.96947 D69 3.11031 0.00313 0.00000 0.07219 0.07219 -3.10069 D70 0.09334 -0.00090 0.00000 0.09555 0.09561 0.18895 D71 -1.11814 0.00021 0.00000 -0.07088 -0.07203 -1.19017 D72 2.02122 0.00084 0.00000 -0.06171 -0.06296 1.95826 D73 0.89582 0.00002 0.00000 -0.10076 -0.10101 0.79481 D74 -2.24800 0.00066 0.00000 -0.09159 -0.09195 -2.33995 D75 3.04257 -0.00008 0.00000 -0.08708 -0.08639 2.95617 D76 -0.10126 0.00055 0.00000 -0.07791 -0.07732 -0.17858 D77 1.33365 -0.00040 0.00000 -0.07877 -0.07741 1.25624 D78 -1.79704 -0.00031 0.00000 -0.06446 -0.06266 -1.85971 D79 3.07274 0.00086 0.00000 -0.09833 -0.09916 2.97358 D80 -0.05796 0.00095 0.00000 -0.08402 -0.08441 -0.14237 D81 0.05149 -0.00286 0.00000 -0.07291 -0.07313 -0.02164 D82 -3.07920 -0.00277 0.00000 -0.05861 -0.05839 -3.13759 D83 0.07003 -0.00004 0.00000 0.03011 0.02931 0.09934 D84 -3.07342 0.00049 0.00000 0.03774 0.03687 -3.03655 D85 -0.00904 -0.00059 0.00000 0.03159 0.03180 0.02276 D86 3.14070 -0.00052 0.00000 0.04221 0.04265 -3.09984 Item Value Threshold Converged? Maximum Force 0.020106 0.000450 NO RMS Force 0.002774 0.000300 NO Maximum Displacement 0.399882 0.001800 NO RMS Displacement 0.089146 0.001200 NO Predicted change in Energy= 3.844306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837072 -1.461449 0.440951 2 1 0 -1.576979 -2.512356 0.240213 3 6 0 -2.529443 -0.763389 -0.530074 4 1 0 -3.213186 -1.296829 -1.212216 5 6 0 -2.269662 0.611362 -0.733062 6 1 0 -2.796259 1.180873 -1.510536 7 6 0 -1.123997 1.197844 -0.039994 8 1 0 -1.163365 2.322526 -0.031361 9 6 0 -0.986171 0.708542 1.388242 10 1 0 0.006860 1.027048 1.805980 11 1 0 -1.776470 1.223610 1.999082 12 6 0 -1.137069 -0.795029 1.546361 13 1 0 -0.131669 -1.283235 1.701896 14 1 0 -1.719231 -0.994528 2.495025 15 6 0 0.206414 0.842516 -0.932942 16 1 0 0.106890 1.490093 -1.840681 17 6 0 0.421602 -0.565183 -1.199755 18 1 0 -0.221355 -1.194772 -1.792500 19 6 0 1.440000 1.218525 -0.109427 20 6 0 1.507706 -1.040232 -0.397354 21 8 0 1.890620 2.294781 0.254803 22 8 0 2.012067 -2.122019 -0.112919 23 8 0 2.133372 0.074115 0.251266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101067 0.000000 3 C 1.381867 2.135278 0.000000 4 H 2.157255 2.502844 1.103350 0.000000 5 C 2.421154 3.344351 1.413729 2.181976 0.000000 6 H 3.422017 4.265173 2.193775 2.530184 1.098231 7 C 2.794929 3.748239 2.462091 3.458643 1.461798 8 H 3.872393 4.860135 3.411416 4.323878 2.155078 9 C 2.515999 3.470044 2.868485 3.967807 2.481274 10 H 3.384673 4.181812 3.885312 4.987847 3.435416 11 H 3.104994 4.134109 3.303296 4.327725 2.843008 12 C 1.468350 2.201988 2.500258 3.488812 2.908001 13 H 2.128413 2.395031 3.316813 4.241224 3.753602 14 H 2.109768 2.721803 3.140237 4.008357 3.647245 15 C 3.372191 3.976424 3.197835 4.043323 2.494861 16 H 4.206713 4.815094 3.707577 4.380047 2.765318 17 C 2.932033 3.139954 3.032561 3.707715 2.974048 18 H 2.769470 2.775908 2.665912 3.049295 2.929179 19 C 4.269002 4.810808 4.456614 5.403267 3.810401 20 C 3.473863 3.476913 4.048806 4.797569 4.136299 21 O 5.295244 5.927311 5.431887 6.410979 4.595402 22 O 3.944489 3.627439 4.758698 5.403023 5.117533 23 O 4.261263 4.522904 4.801432 5.710250 4.543593 6 7 8 9 10 6 H 0.000000 7 C 2.226935 0.000000 8 H 2.481466 1.125404 0.000000 9 C 3.449989 1.516005 2.156760 0.000000 10 H 4.345160 2.171550 2.534465 1.123415 0.000000 11 H 3.655025 2.141078 2.388767 1.123830 1.804492 12 C 4.000214 2.547202 3.494145 1.519374 2.167012 13 H 4.846811 3.189773 4.131597 2.189915 2.316772 14 H 4.683681 3.403986 4.206478 2.159350 2.746078 15 C 3.076385 1.641221 2.208976 2.613063 2.752375 16 H 2.938177 2.200674 2.362231 3.497363 3.677303 17 C 3.674224 2.615758 3.495159 3.209661 3.426610 18 H 3.514730 3.100106 4.044798 3.784794 4.235284 19 C 4.462108 2.565020 2.828856 2.896445 2.399862 20 C 4.969567 3.473119 4.310072 3.530720 3.373555 21 O 5.130697 3.221504 3.067489 3.475164 2.749882 22 O 5.998535 4.567461 5.462967 4.388050 4.197577 23 O 5.350712 3.458041 4.000464 3.380349 2.801298 11 12 13 14 15 11 H 0.000000 12 C 2.165339 0.000000 13 H 3.012966 1.128435 0.000000 14 H 2.273625 1.130785 1.797988 0.000000 15 C 3.560031 3.260896 3.402277 4.339792 0.000000 16 H 4.285071 4.270980 4.505342 5.320376 1.119487 17 C 4.273623 3.165981 3.039948 4.291725 1.448831 18 H 4.758471 3.485157 3.496666 4.546053 2.252192 19 C 3.845973 3.665694 3.465521 4.654193 1.530129 20 C 4.653353 3.291350 2.674594 4.333713 2.350523 21 O 4.199698 4.514637 4.357285 5.373004 2.521183 22 O 5.477845 3.798838 2.931333 4.689903 3.566691 23 O 4.434305 3.623323 3.012828 4.584648 2.388714 16 17 18 19 20 16 H 0.000000 17 C 2.175774 0.000000 18 H 2.705286 1.077554 0.000000 19 C 2.201857 2.325417 3.378881 0.000000 20 C 3.232340 1.431482 2.227098 2.278041 0.000000 21 O 2.867101 3.528902 4.563866 1.222314 3.419685 22 O 4.434210 2.476798 2.944308 3.389175 1.227007 23 O 3.238497 2.333307 3.366273 1.385835 1.433156 21 22 23 21 O 0.000000 22 O 4.433745 0.000000 23 O 2.233898 2.229428 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040137 -1.170775 0.360626 2 1 0 -1.940096 -2.252347 0.180234 3 6 0 -2.575222 -0.388054 -0.644654 4 1 0 -3.306284 -0.818513 -1.350085 5 6 0 -2.095356 0.925993 -0.848714 6 1 0 -2.494725 1.558821 -1.652545 7 6 0 -0.900577 1.336861 -0.113497 8 1 0 -0.763563 2.453889 -0.116445 9 6 0 -0.898305 0.853901 1.323519 10 1 0 0.114866 1.019748 1.779633 11 1 0 -1.621917 1.495343 1.896171 12 6 0 -1.289110 -0.605061 1.488446 13 1 0 -0.379646 -1.241866 1.690234 14 1 0 -1.932781 -0.696681 2.413632 15 6 0 0.392341 0.764518 -0.946799 16 1 0 0.431864 1.405757 -1.863588 17 6 0 0.394808 -0.663422 -1.191937 18 1 0 -0.314641 -1.193844 -1.805498 19 6 0 1.635695 0.955781 -0.075717 20 6 0 1.360124 -1.289962 -0.340613 21 8 0 2.234453 1.953886 0.297545 22 8 0 1.676991 -2.432775 -0.025778 23 8 0 2.126227 -0.277234 0.323770 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2366501 0.8063420 0.6390275 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 466.2487090434 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998772 -0.034615 0.011872 0.033391 Ang= -5.68 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) = -0.301438030940E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028113482 0.009383008 -0.026493015 2 1 -0.010795210 -0.007199214 0.009253921 3 6 -0.001671416 0.024533252 -0.002451505 4 1 0.000578327 0.001582975 0.000507802 5 6 0.008670744 -0.022353251 0.010388350 6 1 0.000359191 -0.000322462 0.000821039 7 6 -0.002768248 -0.004359464 -0.012682460 8 1 0.001729770 -0.001133236 -0.001832332 9 6 0.000050981 -0.002043266 -0.000810795 10 1 0.000036189 -0.000095577 -0.000171504 11 1 -0.000179444 -0.000173996 0.000114010 12 6 -0.003399014 -0.000539722 0.010881324 13 1 0.000567484 0.001159196 -0.001637458 14 1 0.000672788 -0.000659642 -0.000301000 15 6 -0.005726921 0.008331329 0.001401307 16 1 -0.000957936 -0.000439297 0.001106039 17 6 -0.024222108 -0.001531541 0.016566247 18 1 0.001534458 -0.002232971 -0.007080237 19 6 -0.001970939 0.001252018 0.000949761 20 6 0.010082872 -0.003493940 0.002305685 21 8 -0.000666433 -0.000080422 0.000424225 22 8 -0.000952326 0.000986381 -0.000590965 23 8 0.000913708 -0.000570159 -0.000668439 ------------------------------------------------------------------- Cartesian Forces: Max 0.028113482 RMS 0.008187033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022073920 RMS 0.003072287 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 --- -0.01255 -0.00027 0.00365 0.00742 0.00911 Eigenvalues --- 0.01239 0.01411 0.01783 0.02012 0.02227 Eigenvalues --- 0.02366 0.02820 0.02943 0.03082 0.03291 Eigenvalues --- 0.03483 0.03580 0.03677 0.03705 0.04079 Eigenvalues --- 0.04163 0.04297 0.04540 0.05361 0.06067 Eigenvalues --- 0.06532 0.06719 0.07108 0.07600 0.07919 Eigenvalues --- 0.09015 0.09641 0.09820 0.10330 0.13258 Eigenvalues --- 0.14815 0.16245 0.17942 0.17971 0.22640 Eigenvalues --- 0.28269 0.30328 0.30980 0.31902 0.32232 Eigenvalues --- 0.32363 0.33036 0.33797 0.34163 0.35455 Eigenvalues --- 0.35515 0.35894 0.36302 0.37605 0.40222 Eigenvalues --- 0.41179 0.42968 0.44477 0.51254 0.59805 Eigenvalues --- 0.72285 1.18911 1.19871 Eigenvectors required to have negative eigenvalues: R4 D63 D69 D10 D81 1 0.73714 -0.17695 -0.16970 0.16909 0.16617 D82 D12 D66 D4 D11 1 0.15942 0.15919 -0.15904 -0.15419 0.15158 RFO step: Lambda0=1.045642543D-02 Lambda=-9.54395076D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.05933797 RMS(Int)= 0.00306233 Iteration 2 RMS(Cart)= 0.00455811 RMS(Int)= 0.00059786 Iteration 3 RMS(Cart)= 0.00000591 RMS(Int)= 0.00059784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08072 0.00263 0.00000 0.00099 0.00099 2.08171 R2 2.61135 0.00179 0.00000 -0.00528 -0.00441 2.60694 R3 2.77478 0.00264 0.00000 0.00102 0.00054 2.77532 R4 5.54074 -0.01376 0.00000 0.23232 0.23182 5.77256 R5 2.08503 -0.00144 0.00000 0.00058 0.00058 2.08561 R6 2.67156 -0.02207 0.00000 -0.01192 -0.01069 2.66087 R7 2.07536 -0.00092 0.00000 0.00154 0.00154 2.07690 R8 2.76240 -0.01116 0.00000 -0.01256 -0.01229 2.75011 R9 2.12671 -0.00121 0.00000 0.00074 0.00074 2.12745 R10 2.86483 0.00035 0.00000 0.00397 0.00406 2.86889 R11 3.10146 -0.01379 0.00000 -0.04065 -0.04038 3.06107 R12 2.12295 -0.00006 0.00000 -0.00138 -0.00138 2.12156 R13 2.12373 0.00011 0.00000 0.00136 0.00136 2.12509 R14 2.87120 -0.00307 0.00000 -0.00032 -0.00113 2.87007 R15 2.13243 -0.00022 0.00000 0.00155 0.00155 2.13398 R16 2.13687 -0.00048 0.00000 -0.00241 -0.00241 2.13446 R17 2.11552 -0.00107 0.00000 0.00207 0.00207 2.11759 R18 2.73789 -0.00015 0.00000 -0.01686 -0.01730 2.72060 R19 2.89152 -0.00049 0.00000 0.00220 0.00211 2.89363 R20 2.03628 0.00428 0.00000 0.00475 0.00475 2.04103 R21 2.70511 0.00733 0.00000 0.00006 0.00009 2.70520 R22 2.30984 -0.00019 0.00000 0.00125 0.00125 2.31109 R23 2.61885 0.00276 0.00000 -0.00254 -0.00249 2.61636 R24 2.31871 -0.00140 0.00000 -0.00061 -0.00061 2.31809 R25 2.70827 0.00095 0.00000 0.00486 0.00501 2.71328 A1 2.06280 0.00298 0.00000 -0.00047 0.00131 2.06411 A2 2.04634 -0.00038 0.00000 0.01286 0.01379 2.06012 A3 1.57856 0.00525 0.00000 0.11938 0.11925 1.69781 A4 2.13956 -0.00119 0.00000 -0.00763 -0.01053 2.12904 A5 1.40843 -0.00262 0.00000 -0.05081 -0.05083 1.35760 A6 1.48598 0.00258 0.00000 -0.04545 -0.04557 1.44041 A7 2.09520 0.00084 0.00000 -0.00220 -0.00208 2.09312 A8 2.09446 0.00032 0.00000 0.02077 0.02051 2.11497 A9 2.08892 -0.00115 0.00000 -0.01892 -0.01874 2.07017 A10 2.11509 -0.00291 0.00000 -0.00559 -0.00530 2.10978 A11 2.05566 0.00611 0.00000 0.01156 0.01084 2.06650 A12 2.09831 -0.00304 0.00000 -0.00285 -0.00257 2.09574 A13 1.95753 0.00143 0.00000 0.00299 0.00358 1.96111 A14 1.96972 -0.00127 0.00000 -0.01740 -0.01796 1.95176 A15 1.86554 -0.00015 0.00000 0.00100 0.00088 1.86642 A16 1.89495 0.00008 0.00000 0.00441 0.00436 1.89931 A17 1.82234 -0.00204 0.00000 -0.01839 -0.01858 1.80376 A18 1.94873 0.00196 0.00000 0.02808 0.02852 1.97725 A19 1.91684 0.00011 0.00000 0.00642 0.00662 1.92346 A20 1.87571 -0.00034 0.00000 -0.00547 -0.00476 1.87095 A21 1.99151 0.00048 0.00000 0.00103 -0.00053 1.99098 A22 1.86455 0.00017 0.00000 -0.00019 -0.00041 1.86414 A23 1.90674 0.00023 0.00000 0.00296 0.00357 1.91031 A24 1.90407 -0.00068 0.00000 -0.00507 -0.00481 1.89927 A25 2.00219 -0.00429 0.00000 -0.00232 -0.00413 1.99806 A26 1.90939 0.00083 0.00000 -0.00614 -0.00537 1.90402 A27 1.88186 0.00174 0.00000 0.00546 0.00569 1.88755 A28 1.93264 0.00160 0.00000 -0.00776 -0.00773 1.92491 A29 1.88918 0.00073 0.00000 0.00870 0.00966 1.89884 A30 1.84080 -0.00030 0.00000 0.00320 0.00297 1.84377 A31 1.81714 -0.00002 0.00000 -0.01777 -0.01724 1.79990 A32 2.01634 -0.00129 0.00000 0.01833 0.01774 2.03408 A33 1.88336 -0.00016 0.00000 0.01600 0.01581 1.89916 A34 2.01077 0.00007 0.00000 -0.00711 -0.00733 2.00344 A35 1.94542 0.00034 0.00000 -0.00989 -0.00993 1.93550 A36 1.79070 0.00106 0.00000 0.00217 0.00226 1.79296 A37 1.65042 -0.00015 0.00000 -0.03085 -0.03150 1.61891 A38 1.23403 0.00116 0.00000 -0.06491 -0.06543 1.16860 A39 1.74099 0.00198 0.00000 0.01938 0.02010 1.76109 A40 2.18998 -0.00059 0.00000 -0.01459 -0.01794 2.17204 A41 1.90911 0.00021 0.00000 0.00681 0.00674 1.91586 A42 2.17386 0.00087 0.00000 -0.00478 -0.00522 2.16864 A43 2.31036 -0.00047 0.00000 -0.00320 -0.00305 2.30730 A44 1.91826 0.00030 0.00000 0.00099 0.00068 1.91894 A45 2.05455 0.00016 0.00000 0.00224 0.00239 2.05694 A46 2.39557 0.00046 0.00000 0.00475 0.00477 2.40035 A47 1.90380 -0.00214 0.00000 -0.00434 -0.00444 1.89936 A48 1.98358 0.00167 0.00000 -0.00017 -0.00015 1.98342 A49 1.88165 0.00103 0.00000 -0.00038 -0.00049 1.88116 D1 0.51416 -0.00346 0.00000 -0.09060 -0.09072 0.42344 D2 -2.52410 -0.00350 0.00000 -0.08568 -0.08619 -2.61029 D3 -2.91447 0.00226 0.00000 -0.06911 -0.06927 -2.98374 D4 0.33045 0.00222 0.00000 -0.06419 -0.06474 0.26571 D5 2.00601 0.00054 0.00000 0.01920 0.01899 2.02500 D6 -1.03225 0.00050 0.00000 0.02412 0.02352 -1.00873 D7 2.64658 0.00573 0.00000 0.15563 0.15510 2.80168 D8 0.46287 0.00616 0.00000 0.17272 0.17268 0.63555 D9 -1.53067 0.00516 0.00000 0.16920 0.16892 -1.36175 D10 -0.21051 -0.00046 0.00000 0.13636 0.13561 -0.07491 D11 -2.39423 -0.00003 0.00000 0.15345 0.15319 -2.24104 D12 1.89542 -0.00103 0.00000 0.14992 0.14943 2.04485 D13 1.11080 -0.00158 0.00000 0.04567 0.04510 1.15590 D14 -1.07291 -0.00115 0.00000 0.06276 0.06268 -1.01023 D15 -3.06645 -0.00215 0.00000 0.05924 0.05892 -3.00753 D16 -3.08833 -0.00082 0.00000 0.01382 0.01425 -3.07408 D17 0.99433 -0.00006 0.00000 0.00772 0.00678 1.00111 D18 -1.15831 -0.00034 0.00000 0.01713 0.01702 -1.14128 D19 1.12634 -0.00310 0.00000 0.03198 0.03307 1.15941 D20 -1.07419 -0.00234 0.00000 0.02588 0.02560 -1.04859 D21 3.05636 -0.00263 0.00000 0.03528 0.03585 3.09221 D22 -1.04086 -0.00177 0.00000 0.01739 0.01688 -1.02398 D23 3.04180 -0.00101 0.00000 0.01129 0.00941 3.05121 D24 0.88916 -0.00129 0.00000 0.02069 0.01966 0.90882 D25 3.12337 0.00006 0.00000 0.00067 0.00091 3.12428 D26 0.16125 -0.00074 0.00000 -0.01873 -0.01866 0.14259 D27 0.08473 -0.00010 0.00000 0.00459 0.00443 0.08916 D28 -2.87738 -0.00090 0.00000 -0.01481 -0.01514 -2.89252 D29 -2.86603 -0.00018 0.00000 0.03630 0.03656 -2.82947 D30 -0.71899 0.00005 0.00000 0.03122 0.03147 -0.68752 D31 1.42994 0.00161 0.00000 0.05617 0.05641 1.48635 D32 0.45324 -0.00098 0.00000 0.01741 0.01746 0.47070 D33 2.60028 -0.00074 0.00000 0.01233 0.01237 2.61265 D34 -1.53397 0.00082 0.00000 0.03728 0.03731 -1.49666 D35 2.95051 -0.00031 0.00000 0.05239 0.05187 3.00238 D36 -1.31056 -0.00024 0.00000 0.05250 0.05220 -1.25835 D37 0.80305 -0.00104 0.00000 0.04283 0.04243 0.84548 D38 -1.15119 0.00070 0.00000 0.04729 0.04714 -1.10405 D39 0.87093 0.00077 0.00000 0.04740 0.04747 0.91840 D40 2.98454 -0.00003 0.00000 0.03773 0.03769 3.02223 D41 0.84855 -0.00064 0.00000 0.04314 0.04312 0.89167 D42 2.87066 -0.00057 0.00000 0.04325 0.04345 2.91412 D43 -1.29891 -0.00137 0.00000 0.03358 0.03368 -1.26524 D44 1.24970 0.00104 0.00000 0.03281 0.03349 1.28319 D45 -0.97309 0.00184 0.00000 0.04366 0.04480 -0.92829 D46 -2.96455 0.00135 0.00000 0.01988 0.02053 -2.94403 D47 -0.82744 0.00048 0.00000 0.03794 0.03801 -0.78944 D48 -3.05024 0.00127 0.00000 0.04879 0.04932 -3.00092 D49 1.24148 0.00079 0.00000 0.02501 0.02505 1.26653 D50 -2.87157 0.00060 0.00000 0.02953 0.02981 -2.84176 D51 1.18883 0.00139 0.00000 0.04038 0.04113 1.22995 D52 -0.80264 0.00091 0.00000 0.01660 0.01685 -0.78579 D53 -0.35707 0.00100 0.00000 -0.12060 -0.12097 -0.47805 D54 1.81440 0.00011 0.00000 -0.13701 -0.13749 1.67692 D55 -2.45897 0.00103 0.00000 -0.13240 -0.13263 -2.59160 D56 -2.51001 0.00034 0.00000 -0.13199 -0.13202 -2.64203 D57 -0.33853 -0.00055 0.00000 -0.14840 -0.14854 -0.48707 D58 1.67128 0.00038 0.00000 -0.14379 -0.14368 1.52760 D59 1.74072 0.00040 0.00000 -0.13056 -0.13082 1.60990 D60 -2.37099 -0.00050 0.00000 -0.14697 -0.14734 -2.51833 D61 -0.36118 0.00043 0.00000 -0.14236 -0.14248 -0.50366 D62 -0.07473 0.00024 0.00000 -0.03913 -0.03879 -0.11351 D63 1.13830 0.00167 0.00000 -0.13960 -0.13906 0.99923 D64 -1.85525 -0.00186 0.00000 -0.04934 -0.04937 -1.90462 D65 -2.19648 0.00129 0.00000 -0.02382 -0.02339 -2.21988 D66 -0.98346 0.00272 0.00000 -0.12430 -0.12367 -1.10713 D67 2.30618 -0.00081 0.00000 -0.03403 -0.03397 2.27220 D68 1.96947 0.00010 0.00000 -0.00921 -0.00876 1.96071 D69 -3.10069 0.00153 0.00000 -0.10969 -0.10904 3.07345 D70 0.18895 -0.00200 0.00000 -0.01942 -0.01935 0.16960 D71 -1.19017 -0.00002 0.00000 0.06264 0.06241 -1.12776 D72 1.95826 0.00070 0.00000 0.05904 0.05882 2.01708 D73 0.79481 0.00005 0.00000 0.04532 0.04548 0.84028 D74 -2.33995 0.00077 0.00000 0.04173 0.04189 -2.29806 D75 2.95617 0.00098 0.00000 0.03288 0.03289 2.98906 D76 -0.17858 0.00170 0.00000 0.02928 0.02930 -0.14928 D77 1.25624 0.00062 0.00000 0.04225 0.04244 1.29869 D78 -1.85971 0.00116 0.00000 0.02899 0.02932 -1.83039 D79 2.97358 0.00126 0.00000 0.01774 0.01749 2.99107 D80 -0.14237 0.00180 0.00000 0.00448 0.00436 -0.13801 D81 -0.02164 -0.00208 0.00000 0.10801 0.10830 0.08666 D82 -3.13759 -0.00154 0.00000 0.09475 0.09517 -3.04242 D83 0.09934 -0.00087 0.00000 -0.02771 -0.02777 0.07156 D84 -3.03655 -0.00026 0.00000 -0.03069 -0.03076 -3.06731 D85 0.02276 -0.00055 0.00000 0.01416 0.01431 0.03706 D86 -3.09984 -0.00014 0.00000 0.00423 0.00453 -3.09530 Item Value Threshold Converged? Maximum Force 0.022074 0.000450 NO RMS Force 0.003072 0.000300 NO Maximum Displacement 0.325023 0.001800 NO RMS Displacement 0.060994 0.001200 NO Predicted change in Energy=-1.098248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.897148 -1.464334 0.498660 2 1 0 -1.748974 -2.547967 0.367165 3 6 0 -2.532800 -0.765187 -0.506449 4 1 0 -3.216176 -1.290725 -1.195555 5 6 0 -2.231415 0.587272 -0.756825 6 1 0 -2.729105 1.135063 -1.569309 7 6 0 -1.107055 1.187442 -0.054333 8 1 0 -1.144130 2.312534 -0.068851 9 6 0 -1.026929 0.718574 1.387378 10 1 0 -0.074978 1.079883 1.860305 11 1 0 -1.872679 1.208241 1.943748 12 6 0 -1.135967 -0.786842 1.556254 13 1 0 -0.107756 -1.248656 1.624985 14 1 0 -1.635339 -1.006880 2.545192 15 6 0 0.222936 0.845985 -0.913663 16 1 0 0.131262 1.520944 -1.803455 17 6 0 0.447019 -0.540845 -1.228562 18 1 0 -0.251928 -1.166458 -1.763940 19 6 0 1.455654 1.206065 -0.079724 20 6 0 1.554654 -1.036925 -0.469396 21 8 0 1.878018 2.272834 0.343696 22 8 0 2.085031 -2.119963 -0.244727 23 8 0 2.181409 0.062758 0.208404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101593 0.000000 3 C 1.379531 2.134452 0.000000 4 H 2.154145 2.485042 1.103657 0.000000 5 C 2.428387 3.365386 1.408072 2.165435 0.000000 6 H 3.424254 4.274961 2.186128 2.502274 1.099046 7 C 2.821695 3.813528 2.459658 3.448491 1.455295 8 H 3.892793 4.917358 3.404742 4.306543 2.152214 9 C 2.512406 3.497494 2.838269 3.937210 2.462850 10 H 3.412831 4.265328 3.879007 4.982488 3.426697 11 H 3.038344 4.075539 3.214599 4.231435 2.794171 12 C 1.468638 2.211622 2.491256 3.486204 2.904914 13 H 2.125335 2.442113 3.264597 4.197558 3.681519 14 H 2.113315 2.670517 3.190042 4.070971 3.714828 15 C 3.439038 4.128905 3.218039 4.058631 2.472927 16 H 4.280896 4.980253 3.742439 4.413657 2.747621 17 C 3.054709 3.375984 3.074263 3.739306 2.944349 18 H 2.813332 2.948105 2.635275 3.020806 2.829879 19 C 4.325140 4.956017 4.469417 5.413412 3.799453 20 C 3.610366 3.727873 4.096644 4.832447 4.129763 21 O 5.314349 6.032888 5.422880 6.404612 4.575992 22 O 4.103684 3.906046 4.819572 5.449267 5.120847 23 O 4.364731 4.721122 4.839449 5.739071 4.547504 6 7 8 9 10 6 H 0.000000 7 C 2.220122 0.000000 8 H 2.479911 1.125796 0.000000 9 C 3.436984 1.518152 2.162186 0.000000 10 H 4.337013 2.177748 2.526688 1.122683 0.000000 11 H 3.616682 2.139846 2.408485 1.124551 1.804208 12 C 4.000119 2.548062 3.499595 1.518777 2.168595 13 H 4.770441 3.123025 4.077405 2.184338 2.340630 14 H 4.765854 3.442625 4.253589 2.165153 2.694138 15 C 3.037759 1.619851 2.175624 2.621676 2.799707 16 H 2.895761 2.168890 2.293925 3.488068 3.695972 17 C 3.607290 2.604024 3.466765 3.256041 3.527087 18 H 3.386929 3.032300 3.971491 3.752969 4.267612 19 C 4.442534 2.562902 2.825467 2.924595 2.474362 20 C 4.927264 3.493534 4.320040 3.632348 3.544585 21 O 5.116609 3.201119 3.050434 3.455968 2.745438 22 O 5.960337 4.600499 5.486843 4.517229 4.397251 23 O 5.331346 3.485389 4.024620 3.480446 2.975668 11 12 13 14 15 11 H 0.000000 12 C 2.161770 0.000000 13 H 3.041860 1.129255 0.000000 14 H 2.307559 1.129508 1.799652 0.000000 15 C 3.561970 3.257796 3.307811 4.341656 0.000000 16 H 4.260880 4.268418 4.413844 5.331183 1.120582 17 C 4.301611 3.212719 2.991907 4.335277 1.439678 18 H 4.691800 3.456779 3.392987 4.528566 2.235709 19 C 3.895157 3.655763 3.372824 4.619692 1.531243 20 C 4.755065 3.377165 2.682325 4.389157 2.348659 21 O 4.214410 4.462737 4.240978 5.286472 2.521140 22 O 5.615144 3.923720 3.010534 4.781607 3.565351 23 O 4.556224 3.680150 2.994459 4.601333 2.389162 16 17 18 19 20 16 H 0.000000 17 C 2.163604 0.000000 18 H 2.714872 1.080068 0.000000 19 C 2.196454 2.321394 3.373616 0.000000 20 C 3.216901 1.431532 2.226289 2.278739 0.000000 21 O 2.868231 3.526548 4.561527 1.222976 3.423476 22 O 4.416226 2.478836 2.945939 3.389072 1.226682 23 O 3.221333 2.331806 3.364854 1.384518 1.435805 21 22 23 21 O 0.000000 22 O 4.436864 0.000000 23 O 2.234902 2.231343 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.099704 -1.174126 0.445809 2 1 0 -2.097257 -2.274077 0.385734 3 6 0 -2.572724 -0.461807 -0.636760 4 1 0 -3.282296 -0.933123 -1.338493 5 6 0 -2.071314 0.817886 -0.942767 6 1 0 -2.440155 1.374327 -1.815825 7 6 0 -0.916152 1.303834 -0.202943 8 1 0 -0.794618 2.420158 -0.283375 9 6 0 -0.985070 0.923148 1.265088 10 1 0 -0.020599 1.181509 1.778372 11 1 0 -1.784479 1.558487 1.736155 12 6 0 -1.313068 -0.539228 1.511176 13 1 0 -0.365190 -1.131229 1.673274 14 1 0 -1.894103 -0.624497 2.476016 15 6 0 0.400011 0.729411 -0.952388 16 1 0 0.454736 1.351281 -1.882972 17 6 0 0.445593 -0.692523 -1.173070 18 1 0 -0.302169 -1.250657 -1.717024 19 6 0 1.621182 0.971813 -0.060935 20 6 0 1.427658 -1.284323 -0.315979 21 8 0 2.163646 1.996421 0.328401 22 8 0 1.787609 -2.412550 0.003845 23 8 0 2.162204 -0.238458 0.338349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2343739 0.7897080 0.6311396 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 465.1434733951 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 0.017709 0.007050 -0.009828 Ang= 2.46 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) = -0.296614776449E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.022292668 0.008298257 -0.025341209 2 1 -0.009260480 -0.004155918 0.009457242 3 6 -0.002607200 0.013024233 -0.003129273 4 1 -0.000218396 0.000474877 0.000803371 5 6 0.004670263 -0.013672525 0.007630756 6 1 0.000273798 -0.000211214 0.000451089 7 6 -0.004246460 -0.002678470 -0.006120158 8 1 0.000385888 -0.000233102 -0.000050055 9 6 0.000394537 -0.001400397 0.000201363 10 1 0.000720915 -0.000274892 -0.001161452 11 1 0.000144378 0.000092054 0.000170579 12 6 -0.001072039 -0.000808529 0.009503445 13 1 0.000141904 0.000448405 -0.001172079 14 1 0.000638024 0.000115193 -0.000119044 15 6 -0.000133576 0.014415170 -0.000392504 16 1 -0.000117897 0.000115033 -0.000515606 17 6 -0.022470140 -0.010309862 0.015113982 18 1 0.002891272 -0.002329408 -0.007613012 19 6 -0.001186479 0.001852431 0.002185393 20 6 0.010459669 -0.001997218 0.000750827 21 8 -0.000687226 -0.000917030 -0.000023948 22 8 -0.001198098 0.001171416 -0.000282163 23 8 0.000184674 -0.001018505 -0.000347544 ------------------------------------------------------------------- Cartesian Forces: Max 0.025341209 RMS 0.006878542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011818909 RMS 0.002185404 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 --- -0.00901 0.00117 0.00365 0.00739 0.00912 Eigenvalues --- 0.01210 0.01389 0.01699 0.01978 0.02234 Eigenvalues --- 0.02325 0.02762 0.02935 0.03047 0.03288 Eigenvalues --- 0.03475 0.03542 0.03663 0.03688 0.04035 Eigenvalues --- 0.04165 0.04287 0.04531 0.05238 0.06066 Eigenvalues --- 0.06526 0.06700 0.07091 0.07595 0.07795 Eigenvalues --- 0.08984 0.09631 0.09871 0.10248 0.13143 Eigenvalues --- 0.14723 0.16191 0.17750 0.17934 0.22600 Eigenvalues --- 0.28107 0.30308 0.30971 0.31904 0.32232 Eigenvalues --- 0.32362 0.33019 0.33792 0.34161 0.35393 Eigenvalues --- 0.35509 0.35875 0.36302 0.37527 0.40078 Eigenvalues --- 0.41171 0.42961 0.44444 0.51118 0.59805 Eigenvalues --- 0.72104 1.18913 1.19871 Eigenvectors required to have negative eigenvalues: R4 D4 D69 D81 D82 1 0.75634 -0.15906 -0.15227 0.15022 0.14906 D3 D10 D43 D63 D12 1 -0.13995 0.13586 -0.12611 -0.12365 0.11932 RFO step: Lambda0=8.224581490D-03 Lambda=-7.77151859D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.549 Iteration 1 RMS(Cart)= 0.04586689 RMS(Int)= 0.00460925 Iteration 2 RMS(Cart)= 0.00767703 RMS(Int)= 0.00038282 Iteration 3 RMS(Cart)= 0.00001167 RMS(Int)= 0.00038271 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08171 0.00171 0.00000 0.00369 0.00369 2.08540 R2 2.60694 0.00117 0.00000 -0.02123 -0.02151 2.58543 R3 2.77532 0.00388 0.00000 0.01220 0.01271 2.78803 R4 5.77256 -0.01053 0.00000 0.26225 0.26166 6.03422 R5 2.08561 -0.00059 0.00000 0.00130 0.00130 2.08691 R6 2.66087 -0.01182 0.00000 -0.01041 -0.01071 2.65016 R7 2.07690 -0.00056 0.00000 0.00242 0.00242 2.07932 R8 2.75011 -0.00507 0.00000 -0.00829 -0.00826 2.74185 R9 2.12745 -0.00025 0.00000 0.00195 0.00195 2.12939 R10 2.86889 -0.00070 0.00000 -0.00449 -0.00451 2.86438 R11 3.06107 -0.00611 0.00000 0.01106 0.01170 3.07278 R12 2.12156 0.00003 0.00000 0.00182 0.00182 2.12338 R13 2.12509 0.00002 0.00000 0.00016 0.00016 2.12525 R14 2.87007 -0.00247 0.00000 -0.00130 -0.00087 2.86920 R15 2.13398 -0.00013 0.00000 0.00082 0.00082 2.13480 R16 2.13446 -0.00041 0.00000 -0.00227 -0.00227 2.13219 R17 2.11759 0.00049 0.00000 -0.00195 -0.00195 2.11564 R18 2.72060 0.00662 0.00000 0.00572 0.00610 2.72670 R19 2.89363 -0.00002 0.00000 -0.00043 -0.00035 2.89328 R20 2.04103 0.00325 0.00000 0.00313 0.00313 2.04416 R21 2.70520 0.00634 0.00000 0.00571 0.00577 2.71097 R22 2.31109 -0.00105 0.00000 0.00017 0.00017 2.31126 R23 2.61636 0.00287 0.00000 -0.00310 -0.00328 2.61308 R24 2.31809 -0.00160 0.00000 -0.00063 -0.00063 2.31746 R25 2.71328 0.00098 0.00000 0.00013 -0.00007 2.71321 A1 2.06411 0.00261 0.00000 0.02182 0.02148 2.08558 A2 2.06012 -0.00186 0.00000 -0.02768 -0.02596 2.03417 A3 1.69781 0.00368 0.00000 0.09718 0.09692 1.79473 A4 2.12904 0.00050 0.00000 0.00986 0.00828 2.13732 A5 1.35760 0.00026 0.00000 -0.01950 -0.01921 1.33839 A6 1.44041 0.00105 0.00000 -0.05271 -0.05213 1.38828 A7 2.09312 0.00067 0.00000 0.00209 0.00222 2.09535 A8 2.11497 -0.00141 0.00000 -0.00059 -0.00092 2.11405 A9 2.07017 0.00081 0.00000 -0.00045 -0.00031 2.06986 A10 2.10978 -0.00206 0.00000 -0.01189 -0.01189 2.09789 A11 2.06650 0.00433 0.00000 0.01926 0.01928 2.08578 A12 2.09574 -0.00211 0.00000 -0.00830 -0.00830 2.08744 A13 1.96111 0.00095 0.00000 0.00174 0.00164 1.96275 A14 1.95176 -0.00039 0.00000 0.00873 0.00809 1.95986 A15 1.86642 0.00072 0.00000 0.01657 0.01733 1.88374 A16 1.89931 -0.00023 0.00000 -0.00255 -0.00224 1.89707 A17 1.80376 -0.00074 0.00000 -0.01552 -0.01589 1.78787 A18 1.97725 -0.00030 0.00000 -0.01075 -0.01093 1.96631 A19 1.92346 -0.00056 0.00000 -0.00650 -0.00625 1.91721 A20 1.87095 -0.00041 0.00000 -0.00185 -0.00159 1.86936 A21 1.99098 0.00085 0.00000 0.00401 0.00316 1.99414 A22 1.86414 0.00041 0.00000 0.00277 0.00263 1.86678 A23 1.91031 0.00051 0.00000 0.00111 0.00140 1.91171 A24 1.89927 -0.00085 0.00000 0.00048 0.00069 1.89996 A25 1.99806 -0.00302 0.00000 -0.00064 -0.00072 1.99734 A26 1.90402 -0.00009 0.00000 -0.01201 -0.01196 1.89206 A27 1.88755 0.00204 0.00000 0.00801 0.00802 1.89558 A28 1.92491 0.00196 0.00000 0.00236 0.00219 1.92710 A29 1.89884 -0.00044 0.00000 -0.00165 -0.00150 1.89734 A30 1.84377 -0.00022 0.00000 0.00461 0.00462 1.84839 A31 1.79990 0.00100 0.00000 0.00056 0.00039 1.80028 A32 2.03408 -0.00227 0.00000 0.00680 0.00672 2.04080 A33 1.89916 -0.00005 0.00000 -0.02990 -0.02971 1.86946 A34 2.00344 0.00030 0.00000 0.00528 0.00545 2.00889 A35 1.93550 0.00038 0.00000 0.01503 0.01490 1.95040 A36 1.79296 0.00066 0.00000 0.00091 0.00069 1.79365 A37 1.61891 0.00006 0.00000 -0.03475 -0.03503 1.58389 A38 1.16860 0.00193 0.00000 -0.02353 -0.02277 1.14583 A39 1.76109 0.00182 0.00000 0.00572 0.00523 1.76632 A40 2.17204 0.00096 0.00000 0.00263 0.00126 2.17330 A41 1.91586 -0.00111 0.00000 -0.00307 -0.00321 1.91265 A42 2.16864 0.00104 0.00000 -0.01353 -0.01392 2.15472 A43 2.30730 -0.00011 0.00000 -0.00345 -0.00355 2.30376 A44 1.91894 -0.00004 0.00000 0.00275 0.00295 1.92189 A45 2.05694 0.00014 0.00000 0.00070 0.00060 2.05754 A46 2.40035 0.00015 0.00000 -0.00041 -0.00049 2.39985 A47 1.89936 -0.00134 0.00000 0.00135 0.00151 1.90087 A48 1.98342 0.00118 0.00000 -0.00089 -0.00098 1.98245 A49 1.88116 0.00227 0.00000 0.00043 0.00034 1.88150 D1 0.42344 -0.00328 0.00000 -0.07268 -0.07296 0.35048 D2 -2.61029 -0.00415 0.00000 -0.08424 -0.08441 -2.69471 D3 -2.98374 0.00188 0.00000 -0.05941 -0.05945 -3.04319 D4 0.26571 0.00102 0.00000 -0.07097 -0.07090 0.19481 D5 2.02500 0.00058 0.00000 0.02464 0.02493 2.04993 D6 -1.00873 -0.00028 0.00000 0.01308 0.01347 -0.99526 D7 2.80168 0.00519 0.00000 0.09237 0.09215 2.89383 D8 0.63555 0.00488 0.00000 0.09915 0.09908 0.73463 D9 -1.36175 0.00412 0.00000 0.09570 0.09565 -1.26609 D10 -0.07491 -0.00061 0.00000 0.07195 0.07227 -0.00264 D11 -2.24104 -0.00092 0.00000 0.07873 0.07920 -2.16184 D12 2.04485 -0.00169 0.00000 0.07528 0.07577 2.12062 D13 1.15590 0.00028 0.00000 0.00700 0.00623 1.16212 D14 -1.01023 -0.00003 0.00000 0.01378 0.01316 -0.99708 D15 -3.00753 -0.00079 0.00000 0.01033 0.00973 -2.99780 D16 -3.07408 0.00054 0.00000 0.00445 0.00542 -3.06866 D17 1.00111 -0.00001 0.00000 -0.02163 -0.02125 0.97986 D18 -1.14128 -0.00036 0.00000 -0.00578 -0.00502 -1.14630 D19 1.15941 -0.00149 0.00000 -0.00001 0.00068 1.16009 D20 -1.04859 -0.00204 0.00000 -0.02610 -0.02599 -1.07457 D21 3.09221 -0.00239 0.00000 -0.01025 -0.00976 3.08245 D22 -1.02398 -0.00156 0.00000 -0.03545 -0.03589 -1.05988 D23 3.05121 -0.00211 0.00000 -0.06154 -0.06256 2.98865 D24 0.90882 -0.00246 0.00000 -0.04569 -0.04633 0.86249 D25 3.12428 0.00024 0.00000 0.00309 0.00302 3.12730 D26 0.14259 -0.00068 0.00000 0.01036 0.01014 0.15273 D27 0.08916 -0.00061 0.00000 -0.00848 -0.00842 0.08075 D28 -2.89252 -0.00153 0.00000 -0.00121 -0.00131 -2.89383 D29 -2.82947 0.00063 0.00000 0.03587 0.03603 -2.79344 D30 -0.68752 0.00075 0.00000 0.04033 0.04040 -0.64712 D31 1.48635 0.00062 0.00000 0.04400 0.04422 1.53057 D32 0.47070 -0.00028 0.00000 0.04345 0.04346 0.51416 D33 2.61265 -0.00016 0.00000 0.04791 0.04783 2.66048 D34 -1.49666 -0.00029 0.00000 0.05158 0.05165 -1.44501 D35 3.00238 -0.00046 0.00000 -0.04005 -0.03990 2.96248 D36 -1.25835 -0.00050 0.00000 -0.04120 -0.04091 -1.29927 D37 0.84548 -0.00133 0.00000 -0.03940 -0.03919 0.80629 D38 -1.10405 0.00032 0.00000 -0.03362 -0.03379 -1.13785 D39 0.91840 0.00029 0.00000 -0.03477 -0.03481 0.88359 D40 3.02223 -0.00054 0.00000 -0.03297 -0.03309 2.98914 D41 0.89167 -0.00090 0.00000 -0.06040 -0.06063 0.83104 D42 2.91412 -0.00093 0.00000 -0.06155 -0.06164 2.85248 D43 -1.26524 -0.00176 0.00000 -0.05975 -0.05992 -1.32516 D44 1.28319 0.00092 0.00000 0.00710 0.00687 1.29006 D45 -0.92829 0.00125 0.00000 -0.00472 -0.00509 -0.93337 D46 -2.94403 0.00184 0.00000 0.01134 0.01107 -2.93296 D47 -0.78944 -0.00012 0.00000 0.00528 0.00519 -0.78425 D48 -3.00092 0.00021 0.00000 -0.00653 -0.00677 -3.00768 D49 1.26653 0.00080 0.00000 0.00952 0.00939 1.27592 D50 -2.84176 0.00075 0.00000 0.02309 0.02245 -2.81930 D51 1.22995 0.00108 0.00000 0.01127 0.01050 1.24045 D52 -0.78579 0.00167 0.00000 0.02733 0.02666 -0.75913 D53 -0.47805 0.00110 0.00000 -0.01802 -0.01798 -0.49602 D54 1.67692 0.00028 0.00000 -0.03257 -0.03263 1.64429 D55 -2.59160 0.00084 0.00000 -0.02668 -0.02672 -2.61832 D56 -2.64203 0.00083 0.00000 -0.01325 -0.01314 -2.65517 D57 -0.48707 0.00000 0.00000 -0.02780 -0.02779 -0.51486 D58 1.52760 0.00056 0.00000 -0.02191 -0.02188 1.50572 D59 1.60990 0.00053 0.00000 -0.01745 -0.01747 1.59243 D60 -2.51833 -0.00030 0.00000 -0.03200 -0.03212 -2.55045 D61 -0.50366 0.00026 0.00000 -0.02611 -0.02621 -0.52987 D62 -0.11351 0.00031 0.00000 0.01303 0.01261 -0.10090 D63 0.99923 0.00249 0.00000 -0.04278 -0.04308 0.95615 D64 -1.90462 -0.00152 0.00000 0.02048 0.02044 -1.88418 D65 -2.21988 0.00056 0.00000 0.00208 0.00166 -2.21822 D66 -1.10713 0.00274 0.00000 -0.05373 -0.05403 -1.16117 D67 2.27220 -0.00126 0.00000 0.00953 0.00949 2.28169 D68 1.96071 -0.00050 0.00000 -0.01975 -0.02011 1.94060 D69 3.07345 0.00168 0.00000 -0.07555 -0.07580 2.99765 D70 0.16960 -0.00232 0.00000 -0.01229 -0.01228 0.15732 D71 -1.12776 -0.00102 0.00000 0.00848 0.00867 -1.11909 D72 2.01708 -0.00044 0.00000 0.00474 0.00494 2.02201 D73 0.84028 0.00035 0.00000 0.00045 0.00022 0.84051 D74 -2.29806 0.00093 0.00000 -0.00329 -0.00351 -2.30157 D75 2.98906 0.00129 0.00000 0.01507 0.01508 3.00415 D76 -0.14928 0.00187 0.00000 0.01133 0.01135 -0.13793 D77 1.29869 0.00080 0.00000 0.05134 0.05175 1.35043 D78 -1.83039 0.00170 0.00000 0.04535 0.04579 -1.78460 D79 2.99107 0.00130 0.00000 0.01497 0.01490 3.00597 D80 -0.13801 0.00220 0.00000 0.00898 0.00894 -0.12907 D81 0.08666 -0.00268 0.00000 0.07541 0.07511 0.16177 D82 -3.04242 -0.00178 0.00000 0.06942 0.06916 -2.97326 D83 0.07156 -0.00069 0.00000 -0.00655 -0.00656 0.06500 D84 -3.06731 -0.00020 0.00000 -0.00967 -0.00969 -3.07700 D85 0.03706 -0.00069 0.00000 -0.00090 -0.00088 0.03619 D86 -3.09530 -0.00003 0.00000 -0.00531 -0.00526 -3.10057 Item Value Threshold Converged? Maximum Force 0.011819 0.000450 NO RMS Force 0.002185 0.000300 NO Maximum Displacement 0.324419 0.001800 NO RMS Displacement 0.049437 0.001200 NO Predicted change in Energy= 4.329352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.980949 -1.457214 0.525569 2 1 0 -1.920649 -2.557863 0.473153 3 6 0 -2.571286 -0.765494 -0.496614 4 1 0 -3.262723 -1.280957 -1.186391 5 6 0 -2.229330 0.568506 -0.761670 6 1 0 -2.703913 1.106230 -1.596145 7 6 0 -1.104195 1.168835 -0.069673 8 1 0 -1.142853 2.294938 -0.081238 9 6 0 -0.997533 0.701129 1.368178 10 1 0 -0.019260 1.037161 1.807089 11 1 0 -1.811497 1.219351 1.945856 12 6 0 -1.146347 -0.799046 1.548776 13 1 0 -0.132583 -1.297457 1.556816 14 1 0 -1.597000 -0.998456 2.563775 15 6 0 0.238573 0.855652 -0.931594 16 1 0 0.143069 1.542607 -1.810433 17 6 0 0.497288 -0.525472 -1.259524 18 1 0 -0.200646 -1.175462 -1.769946 19 6 0 1.435452 1.224245 -0.050820 20 6 0 1.600059 -1.006812 -0.478347 21 8 0 1.813442 2.291696 0.411313 22 8 0 2.155760 -2.078554 -0.262730 23 8 0 2.180722 0.095251 0.235598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103545 0.000000 3 C 1.368149 2.139243 0.000000 4 H 2.145884 2.487113 1.104345 0.000000 5 C 2.412927 3.375537 1.402406 2.160741 0.000000 6 H 3.405230 4.280312 2.174835 2.485725 1.100329 7 C 2.831809 3.853509 2.465008 3.450765 1.450926 8 H 3.892205 4.945907 3.402823 4.301423 2.150347 9 C 2.517050 3.503461 2.846951 3.947856 2.463974 10 H 3.422342 4.280055 3.881939 4.985443 3.420903 11 H 3.034786 4.055628 3.237677 4.262460 2.815827 12 C 1.475364 2.202259 2.493030 3.491765 2.895033 13 H 2.122605 2.441338 3.232156 4.162119 3.640542 14 H 2.124184 2.628156 3.220169 4.113172 3.730120 15 C 3.521215 4.276405 3.273016 4.109634 2.490357 16 H 4.355145 5.127139 3.797523 4.467814 2.770750 17 C 3.193174 3.602666 3.171086 3.835855 2.979780 18 H 2.918606 3.146576 2.722018 3.118971 2.858952 19 C 4.381123 5.083533 4.495747 5.444116 3.790242 20 C 3.746242 3.963142 4.178359 4.921699 4.150436 21 O 5.335240 6.120906 5.421862 6.409677 4.548548 22 O 4.256741 4.169937 4.911598 5.554211 5.146347 23 O 4.451262 4.890469 4.884526 5.791985 4.546106 6 7 8 9 10 6 H 0.000000 7 C 2.212043 0.000000 8 H 2.478886 1.126826 0.000000 9 C 3.444278 1.515764 2.159202 0.000000 10 H 4.335220 2.171787 2.531846 1.123645 0.000000 11 H 3.654446 2.136629 2.390205 1.124635 1.806810 12 C 3.993322 2.548276 3.497098 1.518317 2.169956 13 H 4.725527 3.109999 4.075434 2.185879 2.350727 14 H 4.791648 3.446020 4.248386 2.162730 2.684320 15 C 3.026986 1.626043 2.168637 2.615489 2.756775 16 H 2.888192 2.173849 2.282479 3.480320 3.656268 17 C 3.608801 2.617473 3.468880 3.262492 3.480339 18 H 3.391559 3.033654 3.972803 3.742251 4.209962 19 C 4.419988 2.540321 2.791946 2.864719 2.367068 20 C 4.923270 3.494774 4.310779 3.615826 3.467454 21 O 5.083474 3.163032 2.997048 3.368542 2.623137 22 O 5.961314 4.605444 5.480987 4.508853 4.326956 23 O 5.313851 3.469359 3.998144 3.427992 2.862988 11 12 13 14 15 11 H 0.000000 12 C 2.161949 0.000000 13 H 3.050315 1.129688 0.000000 14 H 2.312250 1.128307 1.802189 0.000000 15 C 3.551729 3.287593 3.311468 4.361726 0.000000 16 H 4.246708 4.293043 4.413651 5.349630 1.119547 17 C 4.318489 3.265413 2.987385 4.384903 1.442905 18 H 4.705014 3.471305 3.329694 4.556565 2.240797 19 C 3.811747 3.649397 3.376715 4.579549 1.531059 20 C 4.740387 3.419815 2.688570 4.413135 2.351138 21 O 4.079820 4.427964 4.240426 5.204739 2.519093 22 O 5.611877 3.977764 3.026116 4.820680 3.568270 23 O 4.486245 3.686948 3.006099 4.570316 2.390081 16 17 18 19 20 16 H 0.000000 17 C 2.169314 0.000000 18 H 2.740014 1.081725 0.000000 19 C 2.206320 2.324355 3.375026 0.000000 20 C 3.224409 1.434584 2.222433 2.277607 0.000000 21 O 2.878790 3.529928 4.564606 1.223068 3.423038 22 O 4.422569 2.481168 2.939375 3.387069 1.226346 23 O 3.230033 2.335516 3.362712 1.382784 1.435768 21 22 23 21 O 0.000000 22 O 4.435156 0.000000 23 O 2.233863 2.230332 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.188447 -1.147049 0.478583 2 1 0 -2.284855 -2.246103 0.503054 3 6 0 -2.615593 -0.457753 -0.623348 4 1 0 -3.335167 -0.921341 -1.321113 5 6 0 -2.070601 0.791631 -0.953147 6 1 0 -2.415942 1.326690 -1.850463 7 6 0 -0.910407 1.278422 -0.230535 8 1 0 -0.785420 2.394796 -0.318984 9 6 0 -0.951673 0.909099 1.238968 10 1 0 0.039202 1.136614 1.717488 11 1 0 -1.712860 1.577918 1.726901 12 6 0 -1.325179 -0.537717 1.508233 13 1 0 -0.395968 -1.171216 1.615194 14 1 0 -1.855071 -0.595659 2.502684 15 6 0 0.418477 0.716736 -0.980597 16 1 0 0.471647 1.342717 -1.907261 17 6 0 0.492781 -0.707608 -1.198995 18 1 0 -0.262501 -1.289711 -1.709713 19 6 0 1.605715 0.978779 -0.050036 20 6 0 1.469842 -1.278977 -0.317563 21 8 0 2.107809 2.014261 0.364178 22 8 0 1.852308 -2.398867 0.004137 23 8 0 2.163313 -0.218905 0.358288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2378088 0.7768570 0.6262794 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 464.5583440084 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002442 0.001445 -0.002279 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.289201943879E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025144209 -0.000053195 -0.011675294 2 1 -0.009215890 -0.001464121 0.007536360 3 6 -0.006205866 0.006152306 -0.005087134 4 1 -0.000582002 0.000612922 0.000832834 5 6 0.008660827 -0.001377756 0.001779133 6 1 -0.000013464 0.000473400 0.000626502 7 6 -0.006606876 -0.002418058 -0.006221314 8 1 -0.000050170 -0.000297170 -0.000332681 9 6 0.000143082 -0.002075956 0.001661246 10 1 -0.000459362 -0.000650670 0.000537690 11 1 0.000249194 -0.000054811 0.000514366 12 6 -0.002871124 -0.001016493 0.005392491 13 1 -0.000021292 0.000845790 -0.000760117 14 1 0.000433837 -0.000313854 -0.000390206 15 6 0.000780890 0.006993177 -0.001514556 16 1 -0.000177211 -0.000166860 -0.000206138 17 6 -0.020909617 -0.005222043 0.016909224 18 1 0.003478519 -0.000952461 -0.007845436 19 6 0.000692525 0.002761213 -0.000880091 20 6 0.008174135 -0.001336403 -0.000622852 21 8 -0.000041246 -0.000038587 0.000154071 22 8 -0.001221814 0.001028947 -0.000224618 23 8 0.000618716 -0.001429317 -0.000183482 ------------------------------------------------------------------- Cartesian Forces: Max 0.025144209 RMS 0.005638152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007617356 RMS 0.001683740 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 --- -0.00958 0.00032 0.00383 0.00755 0.00911 Eigenvalues --- 0.01120 0.01359 0.01602 0.01971 0.02219 Eigenvalues --- 0.02301 0.02717 0.02982 0.03153 0.03306 Eigenvalues --- 0.03434 0.03562 0.03650 0.03707 0.03971 Eigenvalues --- 0.04277 0.04333 0.04522 0.05180 0.06055 Eigenvalues --- 0.06644 0.06700 0.07101 0.07569 0.07667 Eigenvalues --- 0.08982 0.09613 0.09866 0.10185 0.13064 Eigenvalues --- 0.14666 0.16161 0.17606 0.17930 0.22538 Eigenvalues --- 0.28168 0.30260 0.30946 0.31905 0.32232 Eigenvalues --- 0.32361 0.33017 0.33802 0.34151 0.35366 Eigenvalues --- 0.35502 0.35862 0.36308 0.37524 0.39985 Eigenvalues --- 0.41163 0.42954 0.44407 0.51147 0.59776 Eigenvalues --- 0.71934 1.18916 1.19869 Eigenvectors required to have negative eigenvalues: R4 D31 D10 D4 D12 1 -0.74808 -0.17232 -0.14526 0.14163 -0.13644 A3 D34 D11 D3 A5 1 -0.13643 -0.13118 -0.13109 0.12033 0.11723 RFO step: Lambda0=2.873106124D-03 Lambda=-9.10440777D-03. 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)= 0.06572591 RMS(Int)= 0.00422937 Iteration 2 RMS(Cart)= 0.00394282 RMS(Int)= 0.00061586 Iteration 3 RMS(Cart)= 0.00003137 RMS(Int)= 0.00061479 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08540 0.00060 0.00000 -0.00224 -0.00224 2.08316 R2 2.58543 0.00697 0.00000 0.02833 0.02946 2.61488 R3 2.78803 -0.00026 0.00000 -0.01057 -0.01055 2.77749 R4 6.03422 -0.00762 0.00000 0.17207 0.17196 6.20618 R5 2.08691 -0.00044 0.00000 -0.00099 -0.00099 2.08592 R6 2.65016 -0.00248 0.00000 0.01382 0.01476 2.66493 R7 2.07932 -0.00024 0.00000 0.00176 0.00176 2.08108 R8 2.74185 -0.00724 0.00000 -0.02422 -0.02442 2.71743 R9 2.12939 -0.00029 0.00000 0.00265 0.00265 2.13204 R10 2.86438 0.00376 0.00000 0.01245 0.01188 2.87626 R11 3.07278 -0.00307 0.00000 -0.01200 -0.01197 3.06081 R12 2.12338 -0.00038 0.00000 -0.00048 -0.00048 2.12291 R13 2.12525 0.00006 0.00000 0.00020 0.00020 2.12545 R14 2.86920 -0.00096 0.00000 -0.00455 -0.00542 2.86379 R15 2.13480 -0.00040 0.00000 0.00094 0.00094 2.13574 R16 2.13219 -0.00047 0.00000 -0.00335 -0.00335 2.12884 R17 2.11564 0.00007 0.00000 0.00210 0.00210 2.11774 R18 2.72670 0.00303 0.00000 -0.01337 -0.01374 2.71295 R19 2.89328 0.00110 0.00000 -0.00093 -0.00114 2.89214 R20 2.04416 0.00203 0.00000 0.00799 0.00799 2.05215 R21 2.71097 0.00432 0.00000 0.01014 0.01022 2.72120 R22 2.31126 0.00001 0.00000 -0.00023 -0.00023 2.31103 R23 2.61308 0.00219 0.00000 0.00951 0.00962 2.62271 R24 2.31746 -0.00149 0.00000 -0.00202 -0.00202 2.31544 R25 2.71321 0.00012 0.00000 0.00151 0.00182 2.71503 A1 2.08558 0.00120 0.00000 -0.00168 -0.00143 2.08415 A2 2.03417 -0.00019 0.00000 0.03359 0.02941 2.06358 A3 1.79473 0.00381 0.00000 0.19773 0.19647 1.99120 A4 2.13732 0.00000 0.00000 -0.00601 -0.00847 2.12884 A5 1.33839 -0.00153 0.00000 -0.05483 -0.05437 1.28402 A6 1.38828 0.00202 0.00000 -0.02551 -0.02576 1.36252 A7 2.09535 0.00086 0.00000 -0.00414 -0.00424 2.09111 A8 2.11405 -0.00152 0.00000 0.01397 0.01410 2.12815 A9 2.06986 0.00070 0.00000 -0.00888 -0.00898 2.06089 A10 2.09789 -0.00055 0.00000 0.00183 0.00219 2.10008 A11 2.08578 0.00223 0.00000 0.00102 -0.00045 2.08533 A12 2.08744 -0.00143 0.00000 0.00292 0.00330 2.09074 A13 1.96275 -0.00029 0.00000 -0.00071 -0.00008 1.96267 A14 1.95986 0.00043 0.00000 0.01186 0.01142 1.97128 A15 1.88374 -0.00056 0.00000 -0.02751 -0.02794 1.85580 A16 1.89707 0.00023 0.00000 -0.01163 -0.01192 1.88515 A17 1.78787 -0.00032 0.00000 -0.00296 -0.00312 1.78475 A18 1.96631 0.00045 0.00000 0.03027 0.03092 1.99723 A19 1.91721 0.00068 0.00000 0.00794 0.00794 1.92514 A20 1.86936 -0.00037 0.00000 -0.00344 -0.00330 1.86606 A21 1.99414 0.00090 0.00000 0.01259 0.01229 2.00642 A22 1.86678 -0.00004 0.00000 -0.00787 -0.00790 1.85888 A23 1.91171 -0.00087 0.00000 -0.01841 -0.01810 1.89362 A24 1.89996 -0.00035 0.00000 0.00834 0.00813 1.90808 A25 1.99734 -0.00152 0.00000 -0.00719 -0.00725 1.99009 A26 1.89206 0.00013 0.00000 -0.00673 -0.00678 1.88528 A27 1.89558 0.00088 0.00000 0.01164 0.01145 1.90702 A28 1.92710 0.00078 0.00000 -0.01269 -0.01286 1.91424 A29 1.89734 -0.00009 0.00000 0.01406 0.01408 1.91142 A30 1.84839 -0.00007 0.00000 0.00199 0.00209 1.85049 A31 1.80028 0.00036 0.00000 -0.00437 -0.00429 1.79599 A32 2.04080 -0.00243 0.00000 -0.02089 -0.02122 2.01959 A33 1.86946 0.00169 0.00000 0.03480 0.03490 1.90436 A34 2.00889 0.00082 0.00000 -0.00450 -0.00506 2.00383 A35 1.95040 -0.00073 0.00000 -0.00969 -0.00972 1.94068 A36 1.79365 0.00033 0.00000 0.00749 0.00790 1.80155 A37 1.58389 0.00163 0.00000 0.00075 0.00037 1.58426 A38 1.14583 0.00140 0.00000 -0.00239 -0.00201 1.14382 A39 1.76632 0.00140 0.00000 0.06040 0.06112 1.82744 A40 2.17330 0.00151 0.00000 0.02904 0.02843 2.20173 A41 1.91265 -0.00062 0.00000 0.00523 0.00476 1.91741 A42 2.15472 0.00042 0.00000 -0.01806 -0.01862 2.13610 A43 2.30376 0.00009 0.00000 0.00358 0.00381 2.30756 A44 1.92189 -0.00005 0.00000 -0.00521 -0.00567 1.91622 A45 2.05754 -0.00003 0.00000 0.00163 0.00186 2.05940 A46 2.39985 -0.00036 0.00000 -0.00099 -0.00113 2.39872 A47 1.90087 -0.00034 0.00000 -0.00582 -0.00598 1.89490 A48 1.98245 0.00070 0.00000 0.00697 0.00683 1.98927 A49 1.88150 0.00099 0.00000 0.00403 0.00407 1.88557 D1 0.35048 -0.00275 0.00000 -0.15610 -0.15545 0.19503 D2 -2.69471 -0.00330 0.00000 -0.16730 -0.16664 -2.86135 D3 -3.04319 0.00204 0.00000 -0.02850 -0.02892 -3.07211 D4 0.19481 0.00149 0.00000 -0.03970 -0.04012 0.15470 D5 2.04993 0.00064 0.00000 0.04410 0.04396 2.09389 D6 -0.99526 0.00009 0.00000 0.03291 0.03277 -0.96249 D7 2.89383 0.00440 0.00000 0.20757 0.20846 3.10229 D8 0.73463 0.00435 0.00000 0.23435 0.23512 0.96974 D9 -1.26609 0.00391 0.00000 0.22947 0.23028 -1.03582 D10 -0.00264 -0.00045 0.00000 0.08807 0.08746 0.08482 D11 -2.16184 -0.00050 0.00000 0.11485 0.11412 -2.04772 D12 2.12062 -0.00094 0.00000 0.10996 0.10928 2.22990 D13 1.16212 -0.00085 0.00000 0.00124 0.00110 1.16323 D14 -0.99708 -0.00090 0.00000 0.02802 0.02776 -0.96932 D15 -2.99780 -0.00135 0.00000 0.02314 0.02292 -2.97488 D16 -3.06866 0.00009 0.00000 -0.01779 -0.01947 -3.08813 D17 0.97986 -0.00025 0.00000 -0.05152 -0.05274 0.92712 D18 -1.14630 -0.00007 0.00000 -0.00705 -0.00836 -1.15466 D19 1.16009 -0.00039 0.00000 0.02045 0.02077 1.18086 D20 -1.07457 -0.00073 0.00000 -0.01328 -0.01250 -1.08707 D21 3.08245 -0.00055 0.00000 0.03119 0.03188 3.11433 D22 -1.05988 -0.00014 0.00000 -0.00660 -0.00724 -1.06712 D23 2.98865 -0.00048 0.00000 -0.04033 -0.04050 2.94814 D24 0.86249 -0.00030 0.00000 0.00414 0.00387 0.86636 D25 3.12730 0.00031 0.00000 -0.00515 -0.00524 3.12206 D26 0.15273 -0.00123 0.00000 -0.04496 -0.04485 0.10788 D27 0.08075 -0.00024 0.00000 -0.01642 -0.01647 0.06427 D28 -2.89383 -0.00178 0.00000 -0.05623 -0.05608 -2.94991 D29 -2.79344 0.00082 0.00000 0.08257 0.08253 -2.71091 D30 -0.64712 0.00122 0.00000 0.07567 0.07538 -0.57174 D31 1.53057 0.00168 0.00000 0.10243 0.10213 1.63270 D32 0.51416 -0.00080 0.00000 0.04311 0.04324 0.55740 D33 2.66048 -0.00039 0.00000 0.03621 0.03609 2.69657 D34 -1.44501 0.00007 0.00000 0.06296 0.06284 -1.38217 D35 2.96248 -0.00011 0.00000 -0.02315 -0.02336 2.93912 D36 -1.29927 -0.00001 0.00000 -0.03024 -0.03044 -1.32970 D37 0.80629 -0.00016 0.00000 -0.01428 -0.01471 0.79157 D38 -1.13785 -0.00002 0.00000 -0.02434 -0.02433 -1.16218 D39 0.88359 0.00008 0.00000 -0.03143 -0.03141 0.85218 D40 2.98914 -0.00006 0.00000 -0.01547 -0.01568 2.97346 D41 0.83104 -0.00004 0.00000 -0.01843 -0.01860 0.81244 D42 2.85248 0.00007 0.00000 -0.02552 -0.02568 2.82680 D43 -1.32516 -0.00008 0.00000 -0.00956 -0.00995 -1.33511 D44 1.29006 -0.00078 0.00000 -0.03497 -0.03391 1.25615 D45 -0.93337 -0.00049 0.00000 -0.01124 -0.01002 -0.94340 D46 -2.93296 -0.00070 0.00000 -0.03308 -0.03186 -2.96482 D47 -0.78425 -0.00005 0.00000 -0.02088 -0.02074 -0.80498 D48 -3.00768 0.00023 0.00000 0.00286 0.00315 -3.00453 D49 1.27592 0.00003 0.00000 -0.01898 -0.01868 1.25724 D50 -2.81930 -0.00033 0.00000 -0.01928 -0.01905 -2.83835 D51 1.24045 -0.00005 0.00000 0.00445 0.00484 1.24529 D52 -0.75913 -0.00026 0.00000 -0.01739 -0.01700 -0.77613 D53 -0.49602 0.00076 0.00000 -0.05399 -0.05434 -0.55036 D54 1.64429 0.00042 0.00000 -0.07802 -0.07809 1.56620 D55 -2.61832 0.00072 0.00000 -0.07456 -0.07472 -2.69304 D56 -2.65517 -0.00012 0.00000 -0.05926 -0.05949 -2.71466 D57 -0.51486 -0.00045 0.00000 -0.08329 -0.08324 -0.59811 D58 1.50572 -0.00015 0.00000 -0.07984 -0.07988 1.42584 D59 1.59243 0.00061 0.00000 -0.04425 -0.04451 1.54792 D60 -2.55045 0.00028 0.00000 -0.06828 -0.06826 -2.61871 D61 -0.52987 0.00058 0.00000 -0.06482 -0.06490 -0.59476 D62 -0.10090 -0.00074 0.00000 -0.00398 -0.00316 -0.10406 D63 0.95615 0.00175 0.00000 -0.01726 -0.01657 0.93958 D64 -1.88418 -0.00277 0.00000 -0.06906 -0.06904 -1.95322 D65 -2.21822 0.00011 0.00000 0.02406 0.02475 -2.19347 D66 -1.16117 0.00260 0.00000 0.01078 0.01134 -1.14983 D67 2.28169 -0.00192 0.00000 -0.04102 -0.04113 2.24056 D68 1.94060 0.00033 0.00000 0.03337 0.03413 1.97473 D69 2.99765 0.00282 0.00000 0.02008 0.02073 3.01837 D70 0.15732 -0.00170 0.00000 -0.03171 -0.03174 0.12558 D71 -1.11909 -0.00086 0.00000 0.01743 0.01761 -1.10149 D72 2.02201 -0.00067 0.00000 0.01965 0.01998 2.04199 D73 0.84051 0.00015 0.00000 0.02683 0.02707 0.86757 D74 -2.30157 0.00034 0.00000 0.02906 0.02943 -2.27214 D75 3.00415 0.00095 0.00000 0.02090 0.02068 3.02483 D76 -0.13793 0.00114 0.00000 0.02313 0.02305 -0.11488 D77 1.35043 -0.00032 0.00000 0.04263 0.04194 1.39238 D78 -1.78460 -0.00043 0.00000 0.00706 0.00652 -1.77808 D79 3.00597 0.00184 0.00000 0.06722 0.06701 3.07298 D80 -0.12907 0.00173 0.00000 0.03166 0.03159 -0.09748 D81 0.16177 -0.00286 0.00000 0.00635 0.00731 0.16908 D82 -2.97326 -0.00297 0.00000 -0.02922 -0.02812 -3.00138 D83 0.06500 -0.00019 0.00000 -0.00541 -0.00530 0.05970 D84 -3.07700 -0.00003 0.00000 -0.00354 -0.00332 -3.08031 D85 0.03619 -0.00086 0.00000 -0.01612 -0.01603 0.02016 D86 -3.10057 -0.00094 0.00000 -0.04232 -0.04223 3.14039 Item Value Threshold Converged? Maximum Force 0.007617 0.000450 NO RMS Force 0.001684 0.000300 NO Maximum Displacement 0.484854 0.001800 NO RMS Displacement 0.066917 0.001200 NO Predicted change in Energy=-4.160436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.047706 -1.464756 0.577118 2 1 0 -2.177223 -2.558230 0.629426 3 6 0 -2.573637 -0.768762 -0.496993 4 1 0 -3.269252 -1.272955 -1.190054 5 6 0 -2.172055 0.548426 -0.801072 6 1 0 -2.594549 1.071163 -1.673433 7 6 0 -1.094343 1.148204 -0.061713 8 1 0 -1.148026 2.275152 -0.059598 9 6 0 -1.032549 0.677281 1.384334 10 1 0 -0.066737 1.000310 1.858541 11 1 0 -1.854112 1.210268 1.937505 12 6 0 -1.186266 -0.817985 1.577052 13 1 0 -0.171174 -1.313241 1.536751 14 1 0 -1.592553 -1.024870 2.607201 15 6 0 0.253806 0.869731 -0.915180 16 1 0 0.138315 1.553406 -1.795593 17 6 0 0.507790 -0.503492 -1.248036 18 1 0 -0.177542 -1.177480 -1.753360 19 6 0 1.470280 1.255950 -0.070597 20 6 0 1.665506 -0.974175 -0.532680 21 8 0 1.842793 2.324456 0.393222 22 8 0 2.273193 -2.029009 -0.393579 23 8 0 2.249645 0.133425 0.171739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102359 0.000000 3 C 1.383736 2.151315 0.000000 4 H 2.156817 2.480920 1.103823 0.000000 5 C 2.442902 3.420184 1.410218 2.161614 0.000000 6 H 3.434370 4.318542 2.183981 2.486718 1.101258 7 C 2.853869 3.922748 2.460191 3.444619 1.438002 8 H 3.898942 4.989547 3.389557 4.285627 2.140094 9 C 2.504089 3.514071 2.829379 3.928579 2.468010 10 H 3.412160 4.316026 3.868166 4.971697 3.422003 11 H 3.007306 4.002131 3.218860 4.236820 2.835300 12 C 1.469782 2.215501 2.495774 3.493237 2.914504 13 H 2.113107 2.529322 3.194433 4.127369 3.596490 14 H 2.126477 2.569947 3.265599 4.158367 3.798342 15 C 3.601908 4.477346 3.294537 4.132626 2.449706 16 H 4.417889 5.305467 3.799146 4.468390 2.708665 17 C 3.284171 3.867313 3.182708 3.855060 2.913396 18 H 3.001861 3.403360 2.736198 3.144058 2.804227 19 C 4.494219 5.323747 4.542526 5.487414 3.781638 20 C 3.906439 4.315818 4.244267 4.987309 4.137297 21 O 5.433960 6.329055 5.464919 6.448343 4.549684 22 O 4.464392 4.597044 5.009060 5.650194 5.154556 23 O 4.602797 5.201120 4.952293 5.855819 4.546430 6 7 8 9 10 6 H 0.000000 7 C 2.203224 0.000000 8 H 2.479210 1.128228 0.000000 9 C 3.456143 1.522051 2.156726 0.000000 10 H 4.343926 2.182938 2.544340 1.123393 0.000000 11 H 3.688694 2.139620 2.370855 1.124740 1.801396 12 C 4.014697 2.561230 3.499655 1.515450 2.153782 13 H 4.675832 3.076692 4.047114 2.174252 2.338156 14 H 4.870439 3.477580 4.266095 2.169406 2.643853 15 C 2.954428 1.619709 2.161565 2.641876 2.795233 16 H 2.777774 2.165635 2.277996 3.500064 3.701440 17 C 3.504997 2.588878 3.446008 3.270511 3.498903 18 H 3.302227 3.018443 3.966275 3.743835 4.219109 19 C 4.373335 2.566900 2.809700 2.952259 2.479788 20 C 4.861357 3.513270 4.324106 3.698885 3.552069 21 O 5.052900 3.196451 3.025305 3.458768 2.747149 22 O 5.911345 4.641671 5.508365 4.627408 4.441181 23 O 5.267849 3.502361 4.023019 3.541040 2.993730 11 12 13 14 15 11 H 0.000000 12 C 2.165585 0.000000 13 H 3.059572 1.130183 0.000000 14 H 2.347924 1.126533 1.802592 0.000000 15 C 3.563298 3.336677 3.310278 4.405193 0.000000 16 H 4.245412 4.330444 4.406581 5.387764 1.120658 17 C 4.320096 3.309057 2.978544 4.421101 1.435632 18 H 4.704754 3.498343 3.292917 4.586942 2.253814 19 C 3.884088 3.751425 3.446546 4.664085 1.530456 20 C 4.822999 3.550770 2.787634 4.525082 2.353549 21 O 4.158525 4.522343 4.312373 5.284060 2.520520 22 O 5.741212 4.161468 3.195845 4.995695 3.571090 23 O 4.595470 3.832176 3.133124 4.694210 2.388915 16 17 18 19 20 16 H 0.000000 17 C 2.160360 0.000000 18 H 2.749416 1.085952 0.000000 19 C 2.199595 2.325594 3.386531 0.000000 20 C 3.211842 1.439995 2.219959 2.285847 0.000000 21 O 2.879352 3.531748 4.577458 1.222946 3.430699 22 O 4.399664 2.484743 2.929199 3.397049 1.225278 23 O 3.216280 2.335698 3.363884 1.387877 1.436733 21 22 23 21 O 0.000000 22 O 4.444880 0.000000 23 O 2.239465 2.235231 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.305605 -1.113475 0.494829 2 1 0 -2.607937 -2.165429 0.625911 3 6 0 -2.623110 -0.456615 -0.680948 4 1 0 -3.327138 -0.918492 -1.394698 5 6 0 -1.996707 0.750673 -1.053495 6 1 0 -2.256625 1.241613 -2.004383 7 6 0 -0.905711 1.254878 -0.263966 8 1 0 -0.783090 2.372122 -0.362090 9 6 0 -1.041601 0.924489 1.215566 10 1 0 -0.081246 1.146736 1.754395 11 1 0 -1.814203 1.624491 1.637612 12 6 0 -1.442339 -0.505532 1.517294 13 1 0 -0.517140 -1.146482 1.619785 14 1 0 -1.962249 -0.547986 2.515777 15 6 0 0.450372 0.698249 -0.952923 16 1 0 0.518342 1.301557 -1.894876 17 6 0 0.514688 -0.723409 -1.142110 18 1 0 -0.221691 -1.335451 -1.654402 19 6 0 1.635667 0.982174 -0.027310 20 6 0 1.519634 -1.286886 -0.278303 21 8 0 2.129226 2.024504 0.379563 22 8 0 1.941401 -2.400897 0.008747 23 8 0 2.207030 -0.213602 0.384835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2380889 0.7468152 0.6095097 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 462.1830092390 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999904 0.007364 0.011730 0.000653 Ang= 1.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.311125394907E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003607944 0.010558730 -0.025524786 2 1 -0.003975760 0.000815361 0.004831646 3 6 0.004285999 -0.000449393 0.005791027 4 1 -0.000303436 0.000273657 0.001417148 5 6 -0.003448859 -0.012751770 0.003943711 6 1 -0.000060219 -0.000560438 0.000857503 7 6 -0.000318935 0.002908664 0.002925344 8 1 0.000398961 -0.000080169 -0.000146044 9 6 0.002828025 0.001129661 -0.000068983 10 1 0.000772802 0.000920138 -0.001749085 11 1 -0.000338070 -0.000661557 0.000020729 12 6 0.000687641 -0.001230894 0.002426078 13 1 -0.000004735 -0.000174985 0.000006991 14 1 -0.000024094 0.000464255 -0.000051511 15 6 0.001857499 0.008455992 -0.001826863 16 1 -0.000184891 0.000662086 -0.000226714 17 6 -0.011659406 -0.014885639 0.013916477 18 1 0.003374808 0.002440921 -0.005220560 19 6 0.000700742 -0.002984083 0.001859922 20 6 0.004906486 0.004609311 -0.003690174 21 8 -0.000502097 -0.001743301 -0.000327542 22 8 -0.001401960 0.000785307 0.001287235 23 8 -0.001198447 0.001498148 -0.000451550 ------------------------------------------------------------------- Cartesian Forces: Max 0.025524786 RMS 0.005190451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012876709 RMS 0.001871097 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 --- -0.00717 -0.00088 0.00413 0.00771 0.00916 Eigenvalues --- 0.01027 0.01337 0.01554 0.02024 0.02257 Eigenvalues --- 0.02354 0.02772 0.03001 0.03222 0.03318 Eigenvalues --- 0.03450 0.03606 0.03681 0.03764 0.03942 Eigenvalues --- 0.04272 0.04455 0.04523 0.05140 0.06060 Eigenvalues --- 0.06619 0.06934 0.07117 0.07543 0.07735 Eigenvalues --- 0.08982 0.09673 0.09955 0.10149 0.13005 Eigenvalues --- 0.14627 0.16145 0.17537 0.17915 0.22568 Eigenvalues --- 0.28159 0.30214 0.30918 0.31912 0.32231 Eigenvalues --- 0.32360 0.33008 0.33812 0.34136 0.35318 Eigenvalues --- 0.35511 0.35847 0.36336 0.37500 0.39898 Eigenvalues --- 0.41163 0.42960 0.44412 0.51447 0.59776 Eigenvalues --- 0.71790 1.18919 1.19879 Eigenvectors required to have negative eigenvalues: R4 D43 D4 D31 D42 1 0.75027 -0.15317 -0.15310 0.14361 -0.13275 D10 D41 D37 D3 D34 1 0.12411 -0.12342 -0.12209 -0.11911 0.11504 RFO step: Lambda0=2.743156962D-03 Lambda=-8.73869577D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.07016012 RMS(Int)= 0.00355815 Iteration 2 RMS(Cart)= 0.00391533 RMS(Int)= 0.00129367 Iteration 3 RMS(Cart)= 0.00000883 RMS(Int)= 0.00129364 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00129364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08316 -0.00011 0.00000 0.00095 0.00095 2.08411 R2 2.61488 -0.01288 0.00000 -0.05653 -0.05760 2.55728 R3 2.77749 0.00337 0.00000 0.01611 0.01667 2.79416 R4 6.20618 -0.00629 0.00000 0.18853 0.18807 6.39426 R5 2.08592 -0.00082 0.00000 -0.00007 -0.00007 2.08585 R6 2.66493 -0.00729 0.00000 -0.01962 -0.02137 2.64356 R7 2.08108 -0.00092 0.00000 0.00083 0.00083 2.08190 R8 2.71743 0.00382 0.00000 0.00877 0.00811 2.72554 R9 2.13204 -0.00010 0.00000 0.00041 0.00041 2.13245 R10 2.87626 -0.00442 0.00000 -0.00840 -0.00757 2.86869 R11 3.06081 -0.00104 0.00000 0.01452 0.01523 3.07604 R12 2.12291 0.00019 0.00000 0.00037 0.00037 2.12327 R13 2.12545 -0.00006 0.00000 0.00079 0.00079 2.12624 R14 2.86379 -0.00121 0.00000 0.00199 0.00340 2.86718 R15 2.13574 0.00007 0.00000 0.00089 0.00089 2.13662 R16 2.12884 -0.00012 0.00000 -0.00335 -0.00335 2.12549 R17 2.11774 0.00060 0.00000 -0.00089 -0.00089 2.11685 R18 2.71295 0.00365 0.00000 0.01872 0.01975 2.73270 R19 2.89214 -0.00076 0.00000 0.00074 0.00093 2.89308 R20 2.05215 -0.00122 0.00000 -0.00391 -0.00391 2.04824 R21 2.72120 -0.00011 0.00000 -0.00329 -0.00331 2.71788 R22 2.31103 -0.00180 0.00000 -0.00005 -0.00005 2.31099 R23 2.62271 -0.00221 0.00000 -0.00646 -0.00665 2.61606 R24 2.31544 -0.00123 0.00000 -0.00123 -0.00123 2.31421 R25 2.71503 -0.00037 0.00000 -0.00405 -0.00438 2.71065 A1 2.08415 0.00026 0.00000 0.01885 0.01120 2.09536 A2 2.06358 -0.00216 0.00000 -0.04250 -0.03555 2.02803 A3 1.99120 0.00118 0.00000 0.15217 0.15128 2.14248 A4 2.12884 0.00219 0.00000 0.03221 0.03007 2.15892 A5 1.28402 0.00338 0.00000 0.02556 0.02622 1.31024 A6 1.36252 -0.00138 0.00000 -0.08175 -0.08131 1.28121 A7 2.09111 -0.00027 0.00000 0.01349 0.01341 2.10452 A8 2.12815 -0.00062 0.00000 -0.02433 -0.02481 2.10334 A9 2.06089 0.00095 0.00000 0.01353 0.01349 2.07438 A10 2.10008 -0.00167 0.00000 -0.01588 -0.01601 2.08407 A11 2.08533 0.00256 0.00000 0.03098 0.03114 2.11647 A12 2.09074 -0.00086 0.00000 -0.01430 -0.01431 2.07643 A13 1.96267 0.00152 0.00000 -0.00472 -0.00541 1.95726 A14 1.97128 -0.00140 0.00000 0.00446 0.00369 1.97497 A15 1.85580 0.00148 0.00000 0.02434 0.02505 1.88086 A16 1.88515 0.00001 0.00000 0.00880 0.00946 1.89461 A17 1.78475 -0.00035 0.00000 -0.00849 -0.00858 1.77617 A18 1.99723 -0.00110 0.00000 -0.02641 -0.02618 1.97105 A19 1.92514 -0.00090 0.00000 -0.00111 0.00001 1.92516 A20 1.86606 0.00071 0.00000 0.00434 0.00441 1.87046 A21 2.00642 -0.00145 0.00000 -0.01636 -0.01832 1.98810 A22 1.85888 0.00019 0.00000 0.00033 0.00004 1.85892 A23 1.89362 0.00262 0.00000 0.01625 0.01639 1.91001 A24 1.90808 -0.00113 0.00000 -0.00271 -0.00173 1.90635 A25 1.99009 -0.00069 0.00000 -0.01140 -0.01216 1.97793 A26 1.88528 -0.00036 0.00000 -0.01381 -0.01404 1.87123 A27 1.90702 0.00090 0.00000 0.01861 0.01930 1.92632 A28 1.91424 0.00131 0.00000 0.00396 0.00354 1.91779 A29 1.91142 -0.00106 0.00000 0.00118 0.00185 1.91327 A30 1.85049 -0.00004 0.00000 0.00230 0.00226 1.85275 A31 1.79599 0.00084 0.00000 -0.00805 -0.00853 1.78747 A32 2.01959 -0.00095 0.00000 0.00931 0.00888 2.02847 A33 1.90436 -0.00043 0.00000 -0.01160 -0.01099 1.89337 A34 2.00383 0.00009 0.00000 0.01345 0.01440 2.01823 A35 1.94068 0.00053 0.00000 0.00580 0.00571 1.94638 A36 1.80155 -0.00010 0.00000 -0.00936 -0.01002 1.79153 A37 1.58426 -0.00060 0.00000 -0.03692 -0.03762 1.54664 A38 1.14382 0.00092 0.00000 0.02710 0.02740 1.17122 A39 1.82744 0.00269 0.00000 0.05896 0.05831 1.88576 A40 2.20173 -0.00020 0.00000 -0.01965 -0.01904 2.18269 A41 1.91741 -0.00146 0.00000 0.00097 0.00094 1.91834 A42 2.13610 0.00233 0.00000 0.03161 0.02955 2.16565 A43 2.30756 0.00001 0.00000 -0.00590 -0.00611 2.30145 A44 1.91622 0.00057 0.00000 0.00918 0.00960 1.92582 A45 2.05940 -0.00058 0.00000 -0.00328 -0.00349 2.05591 A46 2.39872 0.00000 0.00000 -0.00026 -0.00033 2.39839 A47 1.89490 0.00056 0.00000 0.00298 0.00309 1.89798 A48 1.98927 -0.00053 0.00000 -0.00253 -0.00260 1.98668 A49 1.88557 0.00066 0.00000 -0.00077 -0.00084 1.88472 D1 0.19503 -0.00180 0.00000 -0.12284 -0.12372 0.07130 D2 -2.86135 -0.00281 0.00000 -0.16115 -0.16165 -3.02299 D3 -3.07211 0.00081 0.00000 -0.04511 -0.04517 -3.11728 D4 0.15470 -0.00020 0.00000 -0.08342 -0.08309 0.07160 D5 2.09389 0.00121 0.00000 0.06320 0.06336 2.15725 D6 -0.96249 0.00020 0.00000 0.02489 0.02544 -0.93705 D7 3.10229 0.00257 0.00000 0.18927 0.18839 -2.99251 D8 0.96974 0.00161 0.00000 0.20188 0.20175 1.17150 D9 -1.03582 0.00138 0.00000 0.19687 0.19673 -0.83908 D10 0.08482 -0.00017 0.00000 0.10825 0.10959 0.19442 D11 -2.04772 -0.00113 0.00000 0.12086 0.12296 -1.92476 D12 2.22990 -0.00135 0.00000 0.11585 0.11794 2.34784 D13 1.16323 0.00187 0.00000 0.05609 0.05304 1.21627 D14 -0.96932 0.00091 0.00000 0.06869 0.06641 -0.90291 D15 -2.97488 0.00068 0.00000 0.06368 0.06139 -2.91349 D16 -3.08813 0.00077 0.00000 -0.01068 -0.00578 -3.09392 D17 0.92712 0.00098 0.00000 0.00042 0.00473 0.93185 D18 -1.15466 -0.00062 0.00000 -0.01351 -0.01041 -1.16508 D19 1.18086 -0.00058 0.00000 -0.02314 -0.02334 1.15752 D20 -1.08707 -0.00037 0.00000 -0.01204 -0.01283 -1.09990 D21 3.11433 -0.00197 0.00000 -0.02596 -0.02797 3.08636 D22 -1.06712 -0.00217 0.00000 -0.09233 -0.09197 -1.15909 D23 2.94814 -0.00195 0.00000 -0.08123 -0.08146 2.86668 D24 0.86636 -0.00355 0.00000 -0.09515 -0.09660 0.76975 D25 3.12206 0.00017 0.00000 0.00586 0.00523 3.12729 D26 0.10788 -0.00007 0.00000 -0.00031 -0.00129 0.10658 D27 0.06427 -0.00076 0.00000 -0.03186 -0.03208 0.03219 D28 -2.94991 -0.00101 0.00000 -0.03803 -0.03861 -2.98852 D29 -2.71091 0.00009 0.00000 0.03297 0.03309 -2.67782 D30 -0.57174 0.00020 0.00000 0.04442 0.04430 -0.52744 D31 1.63270 -0.00105 0.00000 0.03169 0.03191 1.66461 D32 0.55740 -0.00009 0.00000 0.02698 0.02674 0.58414 D33 2.69657 0.00002 0.00000 0.03842 0.03795 2.73451 D34 -1.38217 -0.00123 0.00000 0.02570 0.02556 -1.35661 D35 2.93912 -0.00052 0.00000 -0.01696 -0.01641 2.92271 D36 -1.32970 -0.00037 0.00000 -0.01473 -0.01391 -1.34361 D37 0.79157 -0.00221 0.00000 -0.02551 -0.02456 0.76701 D38 -1.16218 0.00048 0.00000 -0.01339 -0.01370 -1.17588 D39 0.85218 0.00063 0.00000 -0.01116 -0.01120 0.84098 D40 2.97346 -0.00121 0.00000 -0.02194 -0.02185 2.95160 D41 0.81244 -0.00055 0.00000 -0.03270 -0.03251 0.77993 D42 2.82680 -0.00039 0.00000 -0.03047 -0.03001 2.79679 D43 -1.33511 -0.00224 0.00000 -0.04126 -0.04066 -1.37577 D44 1.25615 0.00228 0.00000 -0.01291 -0.01379 1.24236 D45 -0.94340 0.00213 0.00000 -0.02985 -0.03137 -0.97477 D46 -2.96482 0.00314 0.00000 -0.01556 -0.01637 -2.98118 D47 -0.80498 0.00014 0.00000 -0.01363 -0.01390 -0.81889 D48 -3.00453 -0.00002 0.00000 -0.03058 -0.03149 -3.03602 D49 1.25724 0.00099 0.00000 -0.01629 -0.01649 1.24075 D50 -2.83835 0.00086 0.00000 -0.00652 -0.00809 -2.84644 D51 1.24529 0.00071 0.00000 -0.02347 -0.02568 1.21961 D52 -0.77613 0.00172 0.00000 -0.00918 -0.01067 -0.78681 D53 -0.55036 0.00055 0.00000 -0.05474 -0.05371 -0.60406 D54 1.56620 0.00058 0.00000 -0.07753 -0.07742 1.48877 D55 -2.69304 0.00067 0.00000 -0.07183 -0.07160 -2.76464 D56 -2.71466 0.00072 0.00000 -0.05433 -0.05330 -2.76796 D57 -0.59811 0.00074 0.00000 -0.07712 -0.07702 -0.67512 D58 1.42584 0.00083 0.00000 -0.07142 -0.07119 1.35465 D59 1.54792 -0.00034 0.00000 -0.06221 -0.06151 1.48641 D60 -2.61871 -0.00032 0.00000 -0.08500 -0.08523 -2.70394 D61 -0.59476 -0.00023 0.00000 -0.07930 -0.07940 -0.67417 D62 -0.10406 0.00192 0.00000 0.04441 0.04346 -0.06061 D63 0.93958 0.00271 0.00000 0.05689 0.05581 0.99539 D64 -1.95322 -0.00056 0.00000 -0.00476 -0.00478 -1.95800 D65 -2.19347 0.00146 0.00000 0.03695 0.03594 -2.15753 D66 -1.14983 0.00224 0.00000 0.04943 0.04830 -1.10153 D67 2.24056 -0.00102 0.00000 -0.01223 -0.01230 2.22826 D68 1.97473 0.00082 0.00000 0.02873 0.02780 2.00253 D69 3.01837 0.00160 0.00000 0.04121 0.04015 3.05853 D70 0.12558 -0.00166 0.00000 -0.02045 -0.02044 0.10514 D71 -1.10149 -0.00063 0.00000 0.02111 0.02097 -1.08051 D72 2.04199 -0.00020 0.00000 0.02060 0.02031 2.06230 D73 0.86757 0.00042 0.00000 0.00800 0.00760 0.87517 D74 -2.27214 0.00085 0.00000 0.00749 0.00693 -2.26521 D75 3.02483 0.00076 0.00000 0.02146 0.02172 3.04654 D76 -0.11488 0.00119 0.00000 0.02095 0.02105 -0.09383 D77 1.39238 0.00019 0.00000 0.02087 0.02216 1.41453 D78 -1.77808 0.00157 0.00000 0.03027 0.03155 -1.74653 D79 3.07298 0.00014 0.00000 0.00347 0.00348 3.07646 D80 -0.09748 0.00152 0.00000 0.01288 0.01287 -0.08461 D81 0.16908 -0.00258 0.00000 -0.04699 -0.04824 0.12084 D82 -3.00138 -0.00120 0.00000 -0.03758 -0.03885 -3.04022 D83 0.05970 -0.00031 0.00000 -0.01309 -0.01330 0.04640 D84 -3.08031 0.00004 0.00000 -0.01351 -0.01385 -3.09416 D85 0.02016 -0.00058 0.00000 0.00110 0.00117 0.02133 D86 3.14039 0.00045 0.00000 0.00808 0.00813 -3.13466 Item Value Threshold Converged? Maximum Force 0.012877 0.000450 NO RMS Force 0.001871 0.000300 NO Maximum Displacement 0.467811 0.001800 NO RMS Displacement 0.070639 0.001200 NO Predicted change in Energy=-4.039879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.146612 -1.429597 0.575854 2 1 0 -2.424778 -2.483189 0.745765 3 6 0 -2.642270 -0.761408 -0.491454 4 1 0 -3.378025 -1.239527 -1.161088 5 6 0 -2.188456 0.526168 -0.796668 6 1 0 -2.594564 1.048194 -1.677746 7 6 0 -1.095994 1.126382 -0.071079 8 1 0 -1.151906 2.253438 -0.073760 9 6 0 -1.002049 0.650851 1.367498 10 1 0 -0.020369 0.961241 1.817403 11 1 0 -1.803338 1.187001 1.947550 12 6 0 -1.182405 -0.846494 1.533230 13 1 0 -0.194186 -1.372629 1.375185 14 1 0 -1.493055 -1.074859 2.589844 15 6 0 0.268498 0.859695 -0.917647 16 1 0 0.138749 1.534419 -1.802371 17 6 0 0.571555 -0.520944 -1.222845 18 1 0 -0.082587 -1.197883 -1.760114 19 6 0 1.463051 1.283150 -0.058847 20 6 0 1.743438 -0.936566 -0.500014 21 8 0 1.788650 2.364755 0.409823 22 8 0 2.387370 -1.966152 -0.341838 23 8 0 2.282888 0.196768 0.194317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102861 0.000000 3 C 1.353256 2.131324 0.000000 4 H 2.137632 2.468089 1.103785 0.000000 5 C 2.389683 3.389864 1.398912 2.159989 0.000000 6 H 3.379174 4.286361 2.164306 2.472733 1.101695 7 C 2.838194 3.932163 2.476174 3.463135 1.442293 8 H 3.869907 4.972671 3.388946 4.282370 2.140209 9 C 2.502996 3.497559 2.853158 3.951271 2.471179 10 H 3.431976 4.335169 3.895216 4.998864 3.423925 11 H 2.974218 3.911620 3.232468 4.246329 2.848816 12 C 1.478605 2.200537 2.497558 3.497795 2.885267 13 H 2.110483 2.570030 3.138638 4.072742 3.507063 14 H 2.146889 2.500426 3.303536 4.201157 3.809900 15 C 3.647486 4.603862 3.358896 4.214632 2.482438 16 H 4.434435 5.404243 3.837108 4.524789 2.728350 17 C 3.383695 4.087033 3.304758 4.014891 2.982571 18 H 3.125801 3.662963 2.889980 3.349698 2.887086 19 C 4.559770 5.472470 4.606629 5.569097 3.801435 20 C 4.066086 4.617146 4.389213 5.172831 4.205638 21 O 5.469091 6.431827 5.497113 6.492545 4.544601 22 O 4.656935 4.960542 5.174077 5.868470 5.230365 23 O 4.734037 5.445033 5.064146 5.995498 4.591675 6 7 8 9 10 6 H 0.000000 7 C 2.198455 0.000000 8 H 2.471163 1.128445 0.000000 9 C 3.459407 1.518045 2.160548 0.000000 10 H 4.341671 2.179589 2.554731 1.123589 0.000000 11 H 3.713230 2.139831 2.376414 1.125159 1.801912 12 C 3.986778 2.544311 3.491837 1.517247 2.167715 13 H 4.576307 3.024896 4.020577 2.178801 2.381747 14 H 4.892136 3.476152 4.276532 2.171011 2.628910 15 C 2.968233 1.627770 2.161530 2.622936 2.752136 16 H 2.779020 2.165285 2.273957 3.482842 3.668326 17 C 3.562785 2.611698 3.462357 3.249494 3.433708 18 H 3.370708 3.046644 3.987336 3.747690 4.179033 19 C 4.374960 2.563872 2.789208 2.917358 2.413395 20 C 4.913714 3.535833 4.329069 3.680379 3.476076 21 O 5.030293 3.175848 2.982133 3.412127 2.687691 22 O 5.974161 4.665931 5.513918 4.610715 4.362242 23 O 5.293306 3.514465 4.012427 3.517578 2.919558 11 12 13 14 15 11 H 0.000000 12 C 2.166177 0.000000 13 H 3.077122 1.130652 0.000000 14 H 2.371672 1.124760 1.803087 0.000000 15 C 3.550913 3.320090 3.233330 4.375849 0.000000 16 H 4.237253 4.305861 4.319565 5.363084 1.120189 17 C 4.313769 3.283034 2.839276 4.371045 1.446083 18 H 4.732381 3.489870 3.142147 4.574570 2.250920 19 C 3.834602 3.750805 3.443261 4.616745 1.530950 20 C 4.804137 3.564093 2.731467 4.476744 2.361445 21 O 4.080942 4.516784 4.339540 5.230012 2.517587 22 O 5.722387 4.184832 3.156719 4.944377 3.578630 23 O 4.555397 3.858672 3.161227 4.649014 2.394515 16 17 18 19 20 16 H 0.000000 17 C 2.178919 0.000000 18 H 2.741577 1.083884 0.000000 19 C 2.203812 2.324739 3.382134 0.000000 20 C 3.221323 1.438241 2.233944 2.280435 0.000000 21 O 2.881915 3.531882 4.571930 1.222922 3.424700 22 O 4.409473 2.482335 2.949989 3.390047 1.224629 23 O 3.220777 2.334978 3.370508 1.384359 1.434416 21 22 23 21 O 0.000000 22 O 4.436240 0.000000 23 O 2.234029 2.230830 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.401364 -1.081597 0.479417 2 1 0 -2.852453 -2.064448 0.695810 3 6 0 -2.705390 -0.434519 -0.669565 4 1 0 -3.454525 -0.849073 -1.366188 5 6 0 -2.034666 0.741686 -1.021168 6 1 0 -2.287239 1.246256 -1.967396 7 6 0 -0.919342 1.227537 -0.246434 8 1 0 -0.798345 2.346328 -0.330423 9 6 0 -1.008695 0.860389 1.223831 10 1 0 -0.027071 1.055119 1.734659 11 1 0 -1.757651 1.555514 1.694840 12 6 0 -1.432381 -0.574752 1.474631 13 1 0 -0.529341 -1.254155 1.438528 14 1 0 -1.853065 -0.668320 2.513551 15 6 0 0.446313 0.692051 -0.952038 16 1 0 0.490029 1.305341 -1.888408 17 6 0 0.552208 -0.738429 -1.135528 18 1 0 -0.157477 -1.350515 -1.680049 19 6 0 1.624635 0.999104 -0.024091 20 6 0 1.587450 -1.265735 -0.287732 21 8 0 2.079013 2.053733 0.396428 22 8 0 2.049170 -2.364201 -0.005062 23 8 0 2.243633 -0.174089 0.372027 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2614965 0.7266553 0.5968297 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 461.4605908570 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006328 -0.001937 -0.005480 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.322862374866E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011149947 -0.012768068 0.013122161 2 1 -0.001047787 -0.000829270 0.001988694 3 6 -0.007429554 0.004564130 -0.010139549 4 1 -0.000761652 0.000557979 0.000367080 5 6 0.008377565 0.008902683 -0.005614895 6 1 -0.000189571 0.001083927 0.000332815 7 6 -0.002837645 -0.000844832 -0.001274777 8 1 0.000160210 -0.000347869 -0.000181598 9 6 0.000670768 -0.001011131 0.001695879 10 1 0.000059695 -0.000495703 -0.000814136 11 1 -0.000002778 -0.000641875 0.000209683 12 6 0.000308894 0.000187054 -0.002014661 13 1 -0.000200723 0.000475557 0.000552798 14 1 -0.001043824 0.000262731 -0.000770979 15 6 0.003091191 -0.002720543 -0.002410365 16 1 0.000200948 -0.000834525 -0.000311841 17 6 -0.014559017 0.000525611 0.011108428 18 1 0.003564818 0.000399091 -0.003914325 19 6 -0.000439990 0.000939843 0.000442127 20 6 0.001712891 0.002815654 -0.003444851 21 8 -0.000018851 0.000100561 0.000086226 22 8 -0.000392823 -0.000990450 0.000879785 23 8 -0.000372710 0.000669445 0.000106301 ------------------------------------------------------------------- Cartesian Forces: Max 0.014559017 RMS 0.004280372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017431905 RMS 0.001924582 Search for a saddle point. Step number 15 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01148 0.00112 0.00419 0.00779 0.00918 Eigenvalues --- 0.01023 0.01342 0.01546 0.02066 0.02270 Eigenvalues --- 0.02387 0.02806 0.03024 0.03253 0.03326 Eigenvalues --- 0.03480 0.03602 0.03705 0.03827 0.03936 Eigenvalues --- 0.04268 0.04459 0.04525 0.05278 0.06063 Eigenvalues --- 0.06598 0.07008 0.07085 0.07559 0.07975 Eigenvalues --- 0.09044 0.09744 0.09977 0.10180 0.12906 Eigenvalues --- 0.14545 0.16125 0.17356 0.17889 0.22639 Eigenvalues --- 0.28191 0.30143 0.30926 0.31918 0.32231 Eigenvalues --- 0.32360 0.32994 0.33845 0.34134 0.35255 Eigenvalues --- 0.35534 0.35852 0.36372 0.37468 0.39855 Eigenvalues --- 0.41167 0.42943 0.44396 0.52504 0.59749 Eigenvalues --- 0.71631 1.18919 1.19881 Eigenvectors required to have negative eigenvalues: R4 D31 D10 A3 D4 1 0.69918 0.17024 0.16620 0.16547 -0.15751 D12 D11 D30 D43 D3 1 0.15569 0.14856 0.13096 -0.12488 -0.12108 RFO step: Lambda0=3.360287500D-05 Lambda=-5.56491902D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04669133 RMS(Int)= 0.00211200 Iteration 2 RMS(Cart)= 0.00186537 RMS(Int)= 0.00115344 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00115343 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00115343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08411 0.00136 0.00000 -0.00454 -0.00454 2.07956 R2 2.55728 0.01743 0.00000 0.07199 0.07239 2.62967 R3 2.79416 -0.00192 0.00000 0.00432 0.00450 2.79866 R4 6.39426 -0.00371 0.00000 -0.14976 -0.14901 6.24525 R5 2.08585 0.00004 0.00000 -0.00046 -0.00046 2.08539 R6 2.64356 0.00695 0.00000 -0.00384 -0.00459 2.63897 R7 2.08190 0.00032 0.00000 0.00024 0.00024 2.08215 R8 2.72554 -0.00452 0.00000 -0.01403 -0.01527 2.71027 R9 2.13245 -0.00035 0.00000 -0.00026 -0.00026 2.13219 R10 2.86869 0.00270 0.00000 0.00140 0.00125 2.86994 R11 3.07604 -0.00319 0.00000 -0.05010 -0.05049 3.02555 R12 2.12327 -0.00041 0.00000 0.00021 0.00021 2.12348 R13 2.12624 -0.00020 0.00000 -0.00248 -0.00248 2.12376 R14 2.86718 0.00101 0.00000 0.00348 0.00307 2.87025 R15 2.13662 -0.00047 0.00000 0.00226 0.00226 2.13888 R16 2.12549 -0.00049 0.00000 -0.00336 -0.00336 2.12213 R17 2.11685 -0.00028 0.00000 -0.00009 -0.00009 2.11676 R18 2.73270 -0.00286 0.00000 -0.02301 -0.02144 2.71126 R19 2.89308 -0.00023 0.00000 -0.00555 -0.00563 2.88744 R20 2.04824 -0.00046 0.00000 0.00000 0.00000 2.04824 R21 2.71788 -0.00002 0.00000 0.00856 0.00920 2.72708 R22 2.31099 0.00012 0.00000 -0.00054 -0.00054 2.31045 R23 2.61606 -0.00152 0.00000 -0.00092 -0.00188 2.61418 R24 2.31421 0.00074 0.00000 0.00097 0.00097 2.31519 R25 2.71065 -0.00010 0.00000 -0.00210 -0.00259 2.70806 A1 2.09536 0.00206 0.00000 0.03350 0.03024 2.12560 A2 2.02803 0.00119 0.00000 0.03705 0.03712 2.06515 A3 2.14248 0.00202 0.00000 0.12872 0.12764 2.27012 A4 2.15892 -0.00325 0.00000 -0.06699 -0.06750 2.09141 A5 1.31024 -0.00248 0.00000 -0.02186 -0.02341 1.28683 A6 1.28121 -0.00086 0.00000 -0.05038 -0.05060 1.23061 A7 2.10452 0.00062 0.00000 -0.03065 -0.03079 2.07373 A8 2.10334 -0.00071 0.00000 0.04751 0.04771 2.15105 A9 2.07438 0.00008 0.00000 -0.01632 -0.01647 2.05791 A10 2.08407 0.00132 0.00000 0.01543 0.01595 2.10002 A11 2.11647 -0.00099 0.00000 -0.01602 -0.01782 2.09864 A12 2.07643 -0.00020 0.00000 0.00482 0.00536 2.08179 A13 1.95726 -0.00158 0.00000 0.00214 0.00265 1.95991 A14 1.97497 0.00242 0.00000 0.01179 0.01186 1.98683 A15 1.88086 -0.00086 0.00000 -0.02848 -0.02894 1.85191 A16 1.89461 0.00059 0.00000 -0.00245 -0.00268 1.89193 A17 1.77617 0.00063 0.00000 0.02329 0.02359 1.79976 A18 1.97105 -0.00149 0.00000 -0.00542 -0.00567 1.96538 A19 1.92516 -0.00062 0.00000 -0.01675 -0.01716 1.90800 A20 1.87046 -0.00029 0.00000 0.01081 0.01154 1.88200 A21 1.98810 0.00180 0.00000 -0.00283 -0.00342 1.98468 A22 1.85892 0.00055 0.00000 0.01069 0.01066 1.86958 A23 1.91001 -0.00098 0.00000 -0.00014 0.00043 1.91044 A24 1.90635 -0.00051 0.00000 -0.00043 -0.00081 1.90554 A25 1.97793 0.00134 0.00000 0.01653 0.01576 1.99369 A26 1.87123 -0.00002 0.00000 -0.00810 -0.00728 1.86395 A27 1.92632 -0.00093 0.00000 -0.00044 -0.00095 1.92537 A28 1.91779 -0.00070 0.00000 -0.02122 -0.02119 1.89660 A29 1.91327 -0.00015 0.00000 0.00883 0.00918 1.92244 A30 1.85275 0.00040 0.00000 0.00285 0.00278 1.85553 A31 1.78747 0.00039 0.00000 0.03129 0.03159 1.81906 A32 2.02847 -0.00112 0.00000 -0.03933 -0.03921 1.98925 A33 1.89337 -0.00075 0.00000 -0.01237 -0.01235 1.88102 A34 2.01823 0.00032 0.00000 -0.00354 -0.00360 2.01463 A35 1.94638 -0.00054 0.00000 0.00131 0.00045 1.94684 A36 1.79153 0.00153 0.00000 0.02053 0.02084 1.81237 A37 1.54664 0.00325 0.00000 0.06381 0.06420 1.61084 A38 1.17122 0.00141 0.00000 0.06574 0.06308 1.23430 A39 1.88576 -0.00179 0.00000 0.02047 0.02076 1.90651 A40 2.18269 0.00239 0.00000 0.06510 0.05980 2.24250 A41 1.91834 -0.00135 0.00000 -0.01191 -0.01454 1.90380 A42 2.16565 -0.00055 0.00000 -0.02508 -0.02915 2.13650 A43 2.30145 0.00013 0.00000 0.00426 0.00423 2.30569 A44 1.92582 -0.00032 0.00000 -0.00752 -0.00749 1.91833 A45 2.05591 0.00018 0.00000 0.00327 0.00324 2.05916 A46 2.39839 -0.00077 0.00000 -0.00764 -0.00824 2.39015 A47 1.89798 0.00109 0.00000 0.00764 0.00877 1.90675 A48 1.98668 -0.00031 0.00000 0.00021 -0.00039 1.98628 A49 1.88472 -0.00076 0.00000 -0.00216 -0.00273 1.88199 D1 0.07130 -0.00006 0.00000 -0.08795 -0.08823 -0.01693 D2 -3.02299 0.00015 0.00000 -0.10099 -0.10102 -3.12401 D3 -3.11728 -0.00014 0.00000 0.00763 0.00824 -3.10904 D4 0.07160 0.00006 0.00000 -0.00542 -0.00455 0.06706 D5 2.15725 0.00105 0.00000 0.05026 0.05018 2.20743 D6 -0.93705 0.00125 0.00000 0.03722 0.03739 -0.89966 D7 -2.99251 0.00040 0.00000 0.16069 0.16087 -2.83164 D8 1.17150 0.00045 0.00000 0.18263 0.18279 1.35429 D9 -0.83908 0.00047 0.00000 0.18398 0.18401 -0.65507 D10 0.19442 0.00046 0.00000 0.06845 0.06776 0.26218 D11 -1.92476 0.00051 0.00000 0.09039 0.08968 -1.83508 D12 2.34784 0.00052 0.00000 0.09173 0.09090 2.43874 D13 1.21627 -0.00143 0.00000 0.03956 0.03969 1.25596 D14 -0.90291 -0.00138 0.00000 0.06149 0.06161 -0.84130 D15 -2.91349 -0.00136 0.00000 0.06284 0.06283 -2.85066 D16 -3.09392 0.00066 0.00000 -0.01914 -0.01769 -3.11161 D17 0.93185 0.00028 0.00000 -0.03304 -0.03315 0.89870 D18 -1.16508 0.00015 0.00000 -0.00813 -0.00697 -1.17204 D19 1.15752 -0.00038 0.00000 -0.04898 -0.04782 1.10970 D20 -1.09990 -0.00077 0.00000 -0.06288 -0.06328 -1.16318 D21 3.08636 -0.00089 0.00000 -0.03798 -0.03709 3.04927 D22 -1.15909 0.00143 0.00000 -0.01345 -0.01350 -1.17259 D23 2.86668 0.00105 0.00000 -0.02735 -0.02896 2.83772 D24 0.76975 0.00093 0.00000 -0.00244 -0.00278 0.76698 D25 3.12729 -0.00001 0.00000 -0.02233 -0.02254 3.10475 D26 0.10658 -0.00127 0.00000 -0.06368 -0.06347 0.04312 D27 0.03219 0.00017 0.00000 -0.03472 -0.03481 -0.00263 D28 -2.98852 -0.00108 0.00000 -0.07608 -0.07574 -3.06426 D29 -2.67782 0.00029 0.00000 0.05073 0.04997 -2.62786 D30 -0.52744 0.00171 0.00000 0.05817 0.05769 -0.46976 D31 1.66461 0.00082 0.00000 0.03790 0.03690 1.70151 D32 0.58414 -0.00106 0.00000 0.00883 0.00873 0.59286 D33 2.73451 0.00036 0.00000 0.01627 0.01645 2.75096 D34 -1.35661 -0.00053 0.00000 -0.00400 -0.00434 -1.36096 D35 2.92271 -0.00007 0.00000 -0.00354 -0.00429 2.91842 D36 -1.34361 0.00009 0.00000 0.00646 0.00572 -1.33789 D37 0.76701 0.00038 0.00000 0.01174 0.01066 0.77767 D38 -1.17588 0.00005 0.00000 0.00577 0.00564 -1.17024 D39 0.84098 0.00022 0.00000 0.01578 0.01566 0.85663 D40 2.95160 0.00050 0.00000 0.02105 0.02060 2.97220 D41 0.77993 0.00037 0.00000 0.02961 0.02955 0.80949 D42 2.79679 0.00053 0.00000 0.03961 0.03957 2.83636 D43 -1.37577 0.00081 0.00000 0.04488 0.04451 -1.33126 D44 1.24236 -0.00215 0.00000 -0.03290 -0.03266 1.20971 D45 -0.97477 -0.00215 0.00000 -0.02738 -0.02677 -1.00154 D46 -2.98118 -0.00289 0.00000 -0.02118 -0.02186 -3.00304 D47 -0.81889 -0.00032 0.00000 -0.03476 -0.03460 -0.85349 D48 -3.03602 -0.00032 0.00000 -0.02924 -0.02872 -3.06474 D49 1.24075 -0.00106 0.00000 -0.02305 -0.02381 1.21694 D50 -2.84644 -0.00072 0.00000 -0.04287 -0.04252 -2.88896 D51 1.21961 -0.00072 0.00000 -0.03734 -0.03663 1.18298 D52 -0.78681 -0.00146 0.00000 -0.03115 -0.03172 -0.81852 D53 -0.60406 -0.00021 0.00000 -0.06749 -0.06840 -0.67247 D54 1.48877 0.00016 0.00000 -0.08180 -0.08233 1.40645 D55 -2.76464 0.00016 0.00000 -0.08546 -0.08595 -2.85059 D56 -2.76796 0.00006 0.00000 -0.04336 -0.04391 -2.81187 D57 -0.67512 0.00043 0.00000 -0.05767 -0.05783 -0.73296 D58 1.35465 0.00043 0.00000 -0.06133 -0.06145 1.29320 D59 1.48641 0.00024 0.00000 -0.05587 -0.05651 1.42990 D60 -2.70394 0.00061 0.00000 -0.07018 -0.07043 -2.77437 D61 -0.67417 0.00061 0.00000 -0.07384 -0.07405 -0.74821 D62 -0.06061 -0.00199 0.00000 0.01095 0.01070 -0.04990 D63 0.99539 0.00147 0.00000 0.12064 0.12454 1.11994 D64 -1.95800 -0.00116 0.00000 -0.03364 -0.03390 -1.99190 D65 -2.15753 -0.00187 0.00000 0.00334 0.00253 -2.15499 D66 -1.10153 0.00160 0.00000 0.11303 0.11637 -0.98515 D67 2.22826 -0.00104 0.00000 -0.04124 -0.04207 2.18620 D68 2.00253 -0.00245 0.00000 -0.01072 -0.01076 1.99177 D69 3.05853 0.00101 0.00000 0.09897 0.10308 -3.12158 D70 0.10514 -0.00163 0.00000 -0.05531 -0.05537 0.04977 D71 -1.08051 -0.00014 0.00000 0.01030 0.01050 -1.07001 D72 2.06230 0.00015 0.00000 0.00228 0.00316 2.06546 D73 0.87517 -0.00037 0.00000 0.04141 0.04150 0.91667 D74 -2.26521 -0.00008 0.00000 0.03339 0.03415 -2.23105 D75 3.04654 0.00069 0.00000 0.05083 0.05078 3.09732 D76 -0.09383 0.00097 0.00000 0.04281 0.04343 -0.05040 D77 1.41453 -0.00136 0.00000 -0.04099 -0.04241 1.37212 D78 -1.74653 -0.00078 0.00000 -0.02480 -0.02502 -1.77155 D79 3.07646 0.00109 0.00000 0.03443 0.03278 3.10923 D80 -0.08461 0.00167 0.00000 0.05062 0.05017 -0.03444 D81 0.12084 -0.00190 0.00000 -0.12977 -0.12561 -0.00477 D82 -3.04022 -0.00132 0.00000 -0.11358 -0.10822 3.13474 D83 0.04640 -0.00014 0.00000 -0.01540 -0.01568 0.03072 D84 -3.09416 0.00010 0.00000 -0.02216 -0.02186 -3.11602 D85 0.02133 -0.00092 0.00000 -0.02065 -0.02019 0.00114 D86 -3.13466 -0.00050 0.00000 -0.00880 -0.00734 3.14118 Item Value Threshold Converged? Maximum Force 0.017432 0.000450 NO RMS Force 0.001925 0.000300 NO Maximum Displacement 0.240380 0.001800 NO RMS Displacement 0.046840 0.001200 NO Predicted change in Energy=-3.883485D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.140530 -1.466218 0.583825 2 1 0 -2.516831 -2.474238 0.814692 3 6 0 -2.623014 -0.733183 -0.496134 4 1 0 -3.392526 -1.185706 -1.144882 5 6 0 -2.153277 0.539129 -0.828896 6 1 0 -2.545417 1.062549 -1.715618 7 6 0 -1.087016 1.134946 -0.077190 8 1 0 -1.151243 2.261324 -0.062193 9 6 0 -0.995752 0.640876 1.356002 10 1 0 -0.016019 0.966306 1.799755 11 1 0 -1.809424 1.143873 1.945881 12 6 0 -1.138043 -0.865077 1.493203 13 1 0 -0.143587 -1.346755 1.248003 14 1 0 -1.365851 -1.136595 2.558787 15 6 0 0.252117 0.858384 -0.910016 16 1 0 0.145388 1.498198 -1.823232 17 6 0 0.507935 -0.531421 -1.157949 18 1 0 -0.077072 -1.230908 -1.743858 19 6 0 1.435608 1.300245 -0.050483 20 6 0 1.703901 -0.924150 -0.452264 21 8 0 1.751692 2.386488 0.413205 22 8 0 2.348988 -1.952537 -0.287152 23 8 0 2.253576 0.217283 0.217512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100457 0.000000 3 C 1.391562 2.181929 0.000000 4 H 2.152815 2.503415 1.103540 0.000000 5 C 2.453031 3.451657 1.396482 2.147240 0.000000 6 H 3.441807 4.348810 2.172053 2.469410 1.101824 7 C 2.883207 3.983219 2.454528 3.441042 1.434215 8 H 3.910320 5.005927 3.364742 4.251774 2.134915 9 C 2.519249 3.508651 2.822486 3.916037 2.474671 10 H 3.450971 4.365977 3.867272 4.970195 3.414697 11 H 2.962669 3.856260 3.185703 4.181623 2.860654 12 C 1.480986 2.225047 2.485960 3.484967 2.897351 13 H 2.107886 2.662943 3.092902 4.038248 3.450931 14 H 2.146917 2.481111 3.328023 4.222202 3.860633 15 C 3.655147 4.663482 3.312215 4.185319 2.427844 16 H 4.450518 5.461346 3.795300 4.492253 2.681860 17 C 3.304843 4.100617 3.206486 3.954979 2.887283 18 H 3.119509 3.747596 2.878605 3.369429 2.877640 19 C 4.565570 5.533266 4.561343 5.539724 3.750376 20 C 4.018329 4.671459 4.331349 5.149922 4.142566 21 O 5.479220 6.481369 5.449523 6.453774 4.494924 22 O 4.599008 5.016217 5.123603 5.855657 5.174193 23 O 4.719802 5.509782 5.019344 5.975196 4.540805 6 7 8 9 10 6 H 0.000000 7 C 2.194680 0.000000 8 H 2.472771 1.128308 0.000000 9 C 3.466138 1.518707 2.159006 0.000000 10 H 4.331854 2.167578 2.536268 1.123699 0.000000 11 H 3.735622 2.148201 2.390452 1.123844 1.808088 12 C 3.999122 2.543389 3.491964 1.518869 2.169533 13 H 4.511826 2.967327 3.968654 2.165300 2.381376 14 H 4.949560 3.490848 4.296678 2.177858 2.611583 15 C 2.918368 1.601051 2.157884 2.596021 2.725143 16 H 2.727966 2.167818 2.316219 3.484929 3.665378 17 C 3.489225 2.547290 3.428261 3.155203 3.356445 18 H 3.369490 3.065131 4.022129 3.735864 4.169972 19 C 4.321774 2.528175 2.759638 2.885217 2.375314 20 C 4.857956 3.488520 4.295491 3.606558 3.406397 21 O 4.974922 3.140878 2.944266 3.388876 2.657864 22 O 5.923382 4.624149 5.482595 4.540158 4.297451 23 O 5.242308 3.476853 3.981096 3.468966 2.866285 11 12 13 14 15 11 H 0.000000 12 C 2.165999 0.000000 13 H 3.076569 1.131848 0.000000 14 H 2.402695 1.122981 1.804509 0.000000 15 C 3.533781 3.267771 3.110670 4.316290 0.000000 16 H 4.260639 4.269778 4.196396 5.331797 1.120141 17 C 4.220252 3.138340 2.622566 4.206119 1.434738 18 H 4.717500 3.426085 2.994841 4.492505 2.273499 19 C 3.813155 3.700711 3.344627 4.538133 1.527969 20 C 4.729828 3.444557 2.546117 4.305222 2.344065 21 O 4.071209 4.482147 4.269200 5.170562 2.516891 22 O 5.645050 4.063449 2.989415 4.750280 3.561756 23 O 4.511518 3.781794 3.042123 4.518275 2.384988 16 17 18 19 20 16 H 0.000000 17 C 2.166425 0.000000 18 H 2.739308 1.083884 0.000000 19 C 2.201475 2.332822 3.400361 0.000000 20 C 3.190029 1.443108 2.221301 2.276256 0.000000 21 O 2.893255 3.539725 4.591607 1.222636 3.422228 22 O 4.372982 2.483411 2.920361 3.386867 1.225145 23 O 3.201537 2.345147 3.372855 1.383366 1.433043 21 22 23 21 O 0.000000 22 O 4.435583 0.000000 23 O 2.235091 2.229778 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.406512 -1.095520 0.480293 2 1 0 -2.965206 -2.012006 0.723026 3 6 0 -2.689202 -0.344023 -0.656273 4 1 0 -3.485588 -0.689276 -1.337720 5 6 0 -1.986699 0.811645 -1.004241 6 1 0 -2.228485 1.350785 -1.934233 7 6 0 -0.879855 1.252187 -0.205622 8 1 0 -0.748290 2.372353 -0.237172 9 6 0 -0.961274 0.819836 1.247965 10 1 0 0.031897 0.994155 1.743871 11 1 0 -1.708898 1.482481 1.762733 12 6 0 -1.370822 -0.631197 1.431645 13 1 0 -0.462308 -1.287054 1.271855 14 1 0 -1.705357 -0.807821 2.488990 15 6 0 0.438086 0.710798 -0.935891 16 1 0 0.498649 1.314419 -1.877533 17 6 0 0.462983 -0.712638 -1.113881 18 1 0 -0.198660 -1.329414 -1.711058 19 6 0 1.627013 0.985024 -0.016139 20 6 0 1.528409 -1.269317 -0.315421 21 8 0 2.098740 2.022441 0.426667 22 8 0 1.974125 -2.383594 -0.069040 23 8 0 2.227069 -0.207521 0.346451 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2677731 0.7459011 0.6072849 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3968211979 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999855 -0.014252 -0.004804 0.007996 Ang= -1.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.322331975422E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001665857 0.028657466 -0.016724478 2 1 0.001843321 0.000057358 -0.002021967 3 6 -0.000681790 -0.021013940 0.012703411 4 1 -0.000487693 -0.000508869 0.000289793 5 6 -0.004714980 -0.003697579 0.001095424 6 1 -0.000535778 -0.000283409 0.000429724 7 6 -0.000069574 0.007233435 0.003763038 8 1 0.000076627 0.000537689 -0.000072018 9 6 -0.001786925 -0.003264427 0.001321081 10 1 -0.000649038 -0.001003499 0.001180656 11 1 0.000100343 -0.000028668 0.000049047 12 6 0.002111219 -0.004584887 -0.001604756 13 1 -0.000497403 -0.000968520 0.002050780 14 1 -0.001184283 0.001150183 0.000256968 15 6 -0.000615282 0.007075045 -0.002810627 16 1 0.000002305 0.000767828 -0.000376051 17 6 0.005577051 -0.012657770 0.005151446 18 1 0.000162023 0.003088349 -0.001508125 19 6 0.003068005 -0.000024395 -0.000809331 20 6 -0.000515868 -0.000694936 -0.003742339 21 8 0.000286443 0.000669117 -0.000073962 22 8 -0.000298336 -0.000889693 0.001096328 23 8 0.000475469 0.000384122 0.000355961 ------------------------------------------------------------------- Cartesian Forces: Max 0.028657466 RMS 0.005635094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.021856484 RMS 0.002599880 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 --- -0.01320 -0.00481 0.00455 0.00778 0.00922 Eigenvalues --- 0.01074 0.01355 0.01578 0.02173 0.02285 Eigenvalues --- 0.02447 0.02914 0.03068 0.03275 0.03379 Eigenvalues --- 0.03544 0.03630 0.03774 0.03858 0.04022 Eigenvalues --- 0.04267 0.04502 0.04549 0.05560 0.06084 Eigenvalues --- 0.06793 0.07073 0.07113 0.07578 0.08289 Eigenvalues --- 0.09264 0.09825 0.10016 0.10753 0.12869 Eigenvalues --- 0.14546 0.16126 0.17334 0.17968 0.22905 Eigenvalues --- 0.28069 0.30085 0.30939 0.31917 0.32231 Eigenvalues --- 0.32359 0.32978 0.33847 0.34119 0.35233 Eigenvalues --- 0.35643 0.35856 0.36412 0.37417 0.39694 Eigenvalues --- 0.41176 0.42927 0.44565 0.53538 0.59794 Eigenvalues --- 0.71569 1.18920 1.19887 Eigenvectors required to have negative eigenvalues: R4 D43 D37 D42 D4 1 -0.71983 0.16748 0.14128 0.14003 0.13549 D31 D41 A5 D14 D69 1 -0.13528 0.13119 0.12672 0.12294 0.11427 RFO step: Lambda0=1.514419497D-03 Lambda=-7.27162011D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.05792988 RMS(Int)= 0.00310126 Iteration 2 RMS(Cart)= 0.00555073 RMS(Int)= 0.00069239 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00069237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07956 -0.00111 0.00000 0.00385 0.00385 2.08341 R2 2.62967 -0.02186 0.00000 -0.04575 -0.04616 2.58351 R3 2.79866 -0.00289 0.00000 -0.02705 -0.02667 2.77199 R4 6.24525 -0.00029 0.00000 0.24094 0.24024 6.48549 R5 2.08539 0.00038 0.00000 -0.00068 -0.00068 2.08471 R6 2.63897 0.00177 0.00000 0.03911 0.03882 2.67779 R7 2.08215 -0.00029 0.00000 -0.00007 -0.00007 2.08207 R8 2.71027 0.00746 0.00000 0.00079 0.00091 2.71118 R9 2.13219 0.00053 0.00000 -0.00094 -0.00094 2.13125 R10 2.86994 0.00180 0.00000 0.01358 0.01335 2.88329 R11 3.02555 0.00791 0.00000 0.06260 0.06373 3.08928 R12 2.12348 -0.00039 0.00000 -0.00179 -0.00179 2.12169 R13 2.12376 -0.00006 0.00000 0.00038 0.00038 2.12414 R14 2.87025 -0.00316 0.00000 -0.00899 -0.00934 2.86090 R15 2.13888 -0.00047 0.00000 -0.00319 -0.00319 2.13569 R16 2.12213 0.00021 0.00000 0.00235 0.00235 2.12447 R17 2.11676 0.00074 0.00000 -0.00138 -0.00138 2.11538 R18 2.71126 0.00763 0.00000 0.00398 0.00493 2.71619 R19 2.88744 0.00203 0.00000 0.00363 0.00380 2.89124 R20 2.04824 -0.00127 0.00000 -0.00331 -0.00331 2.04493 R21 2.72708 -0.00175 0.00000 -0.00973 -0.01003 2.71705 R22 2.31045 0.00064 0.00000 0.00059 0.00059 2.31103 R23 2.61418 0.00143 0.00000 0.00215 0.00248 2.61666 R24 2.31519 0.00074 0.00000 0.00041 0.00041 2.31560 R25 2.70806 0.00184 0.00000 0.00625 0.00629 2.71435 A1 2.12560 -0.00559 0.00000 -0.03507 -0.03558 2.09002 A2 2.06515 -0.00333 0.00000 -0.01879 -0.01686 2.04828 A3 2.27012 -0.00310 0.00000 0.05430 0.05525 2.32537 A4 2.09141 0.00889 0.00000 0.05443 0.05297 2.14438 A5 1.28683 0.00608 0.00000 0.01211 0.01316 1.30000 A6 1.23061 0.00223 0.00000 -0.03679 -0.03631 1.19431 A7 2.07373 0.00077 0.00000 0.02792 0.02816 2.10189 A8 2.15105 -0.00273 0.00000 -0.03536 -0.03596 2.11509 A9 2.05791 0.00197 0.00000 0.00792 0.00816 2.06607 A10 2.10002 -0.00064 0.00000 -0.00753 -0.00762 2.09240 A11 2.09864 0.00026 0.00000 0.00778 0.00763 2.10627 A12 2.08179 0.00036 0.00000 0.00132 0.00133 2.08312 A13 1.95991 0.00156 0.00000 0.00305 0.00283 1.96274 A14 1.98683 -0.00377 0.00000 -0.00348 -0.00436 1.98248 A15 1.85191 0.00117 0.00000 -0.01030 -0.01038 1.84153 A16 1.89193 0.00065 0.00000 0.00370 0.00388 1.89581 A17 1.79976 -0.00055 0.00000 -0.01944 -0.01944 1.78032 A18 1.96538 0.00133 0.00000 0.02544 0.02647 1.99185 A19 1.90800 0.00191 0.00000 0.01261 0.01361 1.92160 A20 1.88200 -0.00013 0.00000 -0.00727 -0.00720 1.87480 A21 1.98468 -0.00117 0.00000 0.00331 0.00158 1.98627 A22 1.86958 -0.00034 0.00000 -0.00202 -0.00225 1.86732 A23 1.91044 -0.00055 0.00000 -0.01076 -0.01060 1.89984 A24 1.90554 0.00033 0.00000 0.00390 0.00474 1.91027 A25 1.99369 -0.00211 0.00000 -0.03569 -0.03526 1.95843 A26 1.86395 0.00092 0.00000 0.01861 0.01818 1.88214 A27 1.92537 0.00056 0.00000 0.00475 0.00491 1.93028 A28 1.89660 0.00166 0.00000 0.01370 0.01344 1.91004 A29 1.92244 -0.00033 0.00000 0.00697 0.00699 1.92944 A30 1.85553 -0.00053 0.00000 -0.00588 -0.00593 1.84960 A31 1.81906 0.00041 0.00000 -0.01876 -0.01937 1.79969 A32 1.98925 -0.00107 0.00000 0.00766 0.00763 1.99689 A33 1.88102 0.00232 0.00000 0.00997 0.01083 1.89186 A34 2.01463 0.00064 0.00000 0.00732 0.00786 2.02249 A35 1.94684 -0.00037 0.00000 0.00243 0.00259 1.94942 A36 1.81237 -0.00177 0.00000 -0.00725 -0.00804 1.80433 A37 1.61084 -0.00245 0.00000 -0.04473 -0.04512 1.56572 A38 1.23430 -0.00039 0.00000 0.02438 0.02457 1.25887 A39 1.90651 0.00307 0.00000 0.05140 0.05075 1.95727 A40 2.24250 -0.00179 0.00000 -0.02229 -0.02215 2.22035 A41 1.90380 0.00087 0.00000 0.01000 0.01053 1.91433 A42 2.13650 0.00093 0.00000 0.01333 0.01196 2.14846 A43 2.30569 0.00005 0.00000 -0.00207 -0.00216 2.30352 A44 1.91833 -0.00028 0.00000 0.00011 0.00030 1.91862 A45 2.05916 0.00022 0.00000 0.00193 0.00183 2.06099 A46 2.39015 0.00022 0.00000 0.00647 0.00671 2.39686 A47 1.90675 -0.00048 0.00000 -0.00620 -0.00675 1.90000 A48 1.98628 0.00025 0.00000 -0.00025 -0.00001 1.98627 A49 1.88199 0.00161 0.00000 0.00233 0.00245 1.88444 D1 -0.01693 0.00024 0.00000 -0.03070 -0.03046 -0.04739 D2 -3.12401 -0.00027 0.00000 -0.04791 -0.04685 3.11232 D3 -3.10904 0.00122 0.00000 -0.04413 -0.04516 3.12898 D4 0.06706 0.00071 0.00000 -0.06135 -0.06155 0.00551 D5 2.20743 -0.00064 0.00000 0.03644 0.03698 2.24441 D6 -0.89966 -0.00115 0.00000 0.01923 0.02059 -0.87907 D7 -2.83164 0.00033 0.00000 0.07794 0.07749 -2.75415 D8 1.35429 -0.00110 0.00000 0.06959 0.06995 1.42424 D9 -0.65507 -0.00127 0.00000 0.06388 0.06426 -0.59082 D10 0.26218 -0.00070 0.00000 0.09036 0.09127 0.35345 D11 -1.83508 -0.00213 0.00000 0.08200 0.08373 -1.75135 D12 2.43874 -0.00229 0.00000 0.07629 0.07804 2.51678 D13 1.25596 0.00278 0.00000 0.03036 0.02745 1.28341 D14 -0.84130 0.00135 0.00000 0.02201 0.01991 -0.82139 D15 -2.85066 0.00119 0.00000 0.01629 0.01422 -2.83645 D16 -3.11161 -0.00020 0.00000 -0.03330 -0.03229 3.13929 D17 0.89870 0.00061 0.00000 -0.02211 -0.02099 0.87771 D18 -1.17204 0.00032 0.00000 -0.03084 -0.03110 -1.20314 D19 1.10970 0.00266 0.00000 -0.00340 -0.00331 1.10639 D20 -1.16318 0.00347 0.00000 0.00778 0.00799 -1.15519 D21 3.04927 0.00318 0.00000 -0.00095 -0.00212 3.04715 D22 -1.17259 -0.00268 0.00000 -0.08900 -0.08893 -1.26152 D23 2.83772 -0.00187 0.00000 -0.07781 -0.07763 2.76009 D24 0.76698 -0.00216 0.00000 -0.08654 -0.08774 0.67924 D25 3.10475 0.00046 0.00000 0.01269 0.01147 3.11622 D26 0.04312 0.00081 0.00000 -0.01042 -0.01144 0.03167 D27 -0.00263 -0.00002 0.00000 -0.00476 -0.00499 -0.00761 D28 -3.06426 0.00032 0.00000 -0.02787 -0.02790 -3.09217 D29 -2.62786 -0.00001 0.00000 0.04220 0.04184 -2.58602 D30 -0.46976 -0.00085 0.00000 0.04689 0.04590 -0.42385 D31 1.70151 -0.00076 0.00000 0.06946 0.06912 1.77063 D32 0.59286 0.00037 0.00000 0.01974 0.01945 0.61232 D33 2.75096 -0.00046 0.00000 0.02443 0.02352 2.77448 D34 -1.36096 -0.00037 0.00000 0.04700 0.04673 -1.31422 D35 2.91842 -0.00034 0.00000 -0.00625 -0.00584 2.91258 D36 -1.33789 0.00020 0.00000 -0.00594 -0.00531 -1.34320 D37 0.77767 -0.00023 0.00000 -0.00402 -0.00340 0.77428 D38 -1.17024 -0.00053 0.00000 -0.00188 -0.00227 -1.17251 D39 0.85663 0.00001 0.00000 -0.00157 -0.00173 0.85490 D40 2.97220 -0.00042 0.00000 0.00035 0.00018 2.97238 D41 0.80949 -0.00009 0.00000 -0.00940 -0.00906 0.80043 D42 2.83636 0.00045 0.00000 -0.00909 -0.00852 2.82784 D43 -1.33126 0.00002 0.00000 -0.00718 -0.00661 -1.33787 D44 1.20971 0.00202 0.00000 -0.06083 -0.06101 1.14870 D45 -1.00154 0.00160 0.00000 -0.06115 -0.06149 -1.06303 D46 -3.00304 0.00288 0.00000 -0.06286 -0.06289 -3.06593 D47 -0.85349 0.00003 0.00000 -0.05112 -0.05146 -0.90495 D48 -3.06474 -0.00039 0.00000 -0.05145 -0.05194 -3.11668 D49 1.21694 0.00089 0.00000 -0.05316 -0.05333 1.16361 D50 -2.88896 -0.00105 0.00000 -0.05611 -0.05684 -2.94580 D51 1.18298 -0.00147 0.00000 -0.05643 -0.05732 1.12566 D52 -0.81852 -0.00018 0.00000 -0.05815 -0.05872 -0.87724 D53 -0.67247 0.00014 0.00000 -0.05677 -0.05565 -0.72812 D54 1.40645 0.00112 0.00000 -0.04628 -0.04597 1.36047 D55 -2.85059 0.00126 0.00000 -0.04160 -0.04133 -2.89191 D56 -2.81187 -0.00111 0.00000 -0.06741 -0.06646 -2.87833 D57 -0.73296 -0.00012 0.00000 -0.05692 -0.05679 -0.78974 D58 1.29320 0.00001 0.00000 -0.05224 -0.05214 1.24106 D59 1.42990 -0.00057 0.00000 -0.06108 -0.06042 1.36949 D60 -2.77437 0.00041 0.00000 -0.05059 -0.05074 -2.82511 D61 -0.74821 0.00055 0.00000 -0.04591 -0.04610 -0.79431 D62 -0.04990 0.00210 0.00000 0.05185 0.05047 0.00056 D63 1.11994 0.00004 0.00000 0.05248 0.05163 1.17156 D64 -1.99190 -0.00040 0.00000 0.01223 0.01179 -1.98011 D65 -2.15499 0.00190 0.00000 0.06537 0.06443 -2.09057 D66 -0.98515 -0.00016 0.00000 0.06600 0.06558 -0.91957 D67 2.18620 -0.00060 0.00000 0.02575 0.02575 2.21194 D68 1.99177 0.00326 0.00000 0.06319 0.06233 2.05409 D69 -3.12158 0.00120 0.00000 0.06382 0.06348 -3.05809 D70 0.04977 0.00076 0.00000 0.02357 0.02365 0.07342 D71 -1.07001 -0.00113 0.00000 0.00714 0.00719 -1.06282 D72 2.06546 -0.00153 0.00000 0.00205 0.00211 2.06757 D73 0.91667 0.00050 0.00000 -0.00831 -0.00844 0.90823 D74 -2.23105 0.00010 0.00000 -0.01341 -0.01351 -2.24457 D75 3.09732 -0.00009 0.00000 -0.00272 -0.00263 3.09470 D76 -0.05040 -0.00049 0.00000 -0.00782 -0.00770 -0.05810 D77 1.37212 0.00035 0.00000 -0.02090 -0.02043 1.35169 D78 -1.77155 0.00045 0.00000 -0.00581 -0.00536 -1.77692 D79 3.10923 -0.00082 0.00000 -0.04654 -0.04655 3.06269 D80 -0.03444 -0.00072 0.00000 -0.03145 -0.03148 -0.06592 D81 -0.00477 -0.00117 0.00000 -0.08313 -0.08372 -0.08849 D82 3.13474 -0.00107 0.00000 -0.06805 -0.06865 3.06609 D83 0.03072 0.00018 0.00000 -0.01055 -0.01055 0.02018 D84 -3.11602 -0.00016 0.00000 -0.01485 -0.01484 -3.13086 D85 0.00114 0.00035 0.00000 0.02559 0.02551 0.02665 D86 3.14118 0.00043 0.00000 0.03686 0.03669 -3.10532 Item Value Threshold Converged? Maximum Force 0.021856 0.000450 NO RMS Force 0.002600 0.000300 NO Maximum Displacement 0.309918 0.001800 NO RMS Displacement 0.061763 0.001200 NO Predicted change in Energy=-3.167885D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.227962 -1.420390 0.609262 2 1 0 -2.680833 -2.390928 0.870904 3 6 0 -2.681343 -0.732301 -0.481625 4 1 0 -3.466012 -1.162264 -1.126944 5 6 0 -2.145525 0.533682 -0.825343 6 1 0 -2.509956 1.058750 -1.722798 7 6 0 -1.081404 1.111595 -0.055918 8 1 0 -1.130933 2.238021 -0.030186 9 6 0 -1.013806 0.594002 1.377785 10 1 0 -0.039151 0.890713 1.849565 11 1 0 -1.829028 1.105149 1.958840 12 6 0 -1.176769 -0.906633 1.494004 13 1 0 -0.207218 -1.413312 1.210267 14 1 0 -1.378809 -1.200215 2.560244 15 6 0 0.278275 0.850803 -0.925254 16 1 0 0.116056 1.471267 -1.842745 17 6 0 0.582137 -0.535769 -1.151197 18 1 0 0.021238 -1.239165 -1.752556 19 6 0 1.474633 1.347326 -0.110986 20 6 0 1.790407 -0.886407 -0.455205 21 8 0 1.768303 2.453458 0.320091 22 8 0 2.449413 -1.898457 -0.247888 23 8 0 2.331889 0.293890 0.158683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102494 0.000000 3 C 1.367134 2.140182 0.000000 4 H 2.147977 2.473362 1.103182 0.000000 5 C 2.425548 3.423032 1.417023 2.170456 0.000000 6 H 3.415284 4.319348 2.185806 2.490379 1.101786 7 C 2.857973 3.960409 2.478101 3.464662 1.434696 8 H 3.872511 4.964003 3.380885 4.268186 2.136924 9 C 2.474384 3.456257 2.827926 3.920644 2.477539 10 H 3.416203 4.324977 3.879407 4.981736 3.423363 11 H 2.891169 3.759219 3.171519 4.164485 2.859794 12 C 1.466875 2.203087 2.489426 3.489319 2.896958 13 H 2.108238 2.681356 3.073690 4.018124 3.419288 14 H 2.139128 2.442731 3.341932 4.237123 3.880264 15 C 3.714066 4.742502 3.385611 4.255914 2.446499 16 H 4.457403 5.486623 3.812322 4.503228 2.651212 17 C 3.431971 4.263505 3.337252 4.096412 2.947888 18 H 3.266486 3.938311 3.029211 3.543758 2.949165 19 C 4.678485 5.675081 4.662012 5.633842 3.778606 20 C 4.191124 4.900422 4.474482 5.306343 4.200621 21 O 5.573191 6.600476 5.530928 6.524217 4.507285 22 O 4.779235 5.273864 5.266802 6.025527 5.230890 23 O 4.892241 5.730871 5.157088 6.114644 4.590538 6 7 8 9 10 6 H 0.000000 7 C 2.195915 0.000000 8 H 2.481395 1.127808 0.000000 9 C 3.473913 1.525771 2.167695 0.000000 10 H 4.346826 2.183105 2.557478 1.122750 0.000000 11 H 3.744366 2.149007 2.393107 1.124047 1.805985 12 C 3.998492 2.546487 3.494869 1.513925 2.156630 13 H 4.473988 2.956786 3.965376 2.169783 2.396973 14 H 4.972612 3.503886 4.311988 2.179599 2.582969 15 C 2.907499 1.634774 2.170574 2.653189 2.793202 16 H 2.660920 2.180831 2.329863 3.523917 3.740894 17 C 3.525657 2.584727 3.447489 3.196742 3.380151 18 H 3.418807 3.101689 4.047824 3.772380 4.185129 19 C 4.307918 2.567475 2.754785 2.996042 2.518690 20 C 4.887080 3.521185 4.298479 3.662659 3.437645 21 O 4.941873 3.172193 2.928255 3.509477 2.836962 22 O 5.959511 4.643698 5.475100 4.566076 4.286226 23 O 5.250566 3.516428 3.975733 3.573507 2.972728 11 12 13 14 15 11 H 0.000000 12 C 2.165359 0.000000 13 H 3.087600 1.130159 0.000000 14 H 2.424682 1.124224 1.800132 0.000000 15 C 3.580980 3.325439 3.149979 4.370504 0.000000 16 H 4.285958 4.296475 4.212622 5.362625 1.119410 17 C 4.263643 3.198183 2.640014 4.249893 1.437345 18 H 4.763796 3.476485 2.976716 4.534523 2.262401 19 C 3.906021 3.832265 3.492199 4.665573 1.529980 20 C 4.784790 3.550205 2.653663 4.385811 2.350614 21 O 4.176628 4.619711 4.432494 5.317135 2.517851 22 O 5.674182 4.143319 3.069082 4.798795 3.568065 23 O 4.605641 3.941448 3.235341 4.665739 2.387970 16 17 18 19 20 16 H 0.000000 17 C 2.173399 0.000000 18 H 2.713589 1.082130 0.000000 19 C 2.204559 2.329084 3.390729 0.000000 20 C 3.207389 1.437800 2.222053 2.282052 0.000000 21 O 2.893524 3.536545 4.580782 1.222946 3.428742 22 O 4.398085 2.481855 2.931676 3.391761 1.225362 23 O 3.209648 2.337894 3.367818 1.384679 1.436371 21 22 23 21 O 0.000000 22 O 4.441359 0.000000 23 O 2.237725 2.232823 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524232 -1.040051 0.414023 2 1 0 -3.166401 -1.908374 0.635665 3 6 0 -2.755265 -0.294329 -0.708286 4 1 0 -3.551042 -0.581865 -1.416150 5 6 0 -1.971224 0.848313 -1.004268 6 1 0 -2.160404 1.419925 -1.926984 7 6 0 -0.884515 1.231857 -0.149688 8 1 0 -0.729159 2.348646 -0.125224 9 6 0 -1.027798 0.728372 1.283472 10 1 0 -0.056316 0.848100 1.833432 11 1 0 -1.779717 1.386804 1.797833 12 6 0 -1.471161 -0.715797 1.382332 13 1 0 -0.591026 -1.394319 1.176829 14 1 0 -1.808252 -0.954397 2.427951 15 6 0 0.469779 0.716670 -0.906628 16 1 0 0.497787 1.344932 -1.832685 17 6 0 0.532116 -0.704751 -1.110685 18 1 0 -0.097909 -1.301391 -1.757288 19 6 0 1.667588 0.996626 0.003160 20 6 0 1.596187 -1.261308 -0.319947 21 8 0 2.123044 2.035860 0.459397 22 8 0 2.040278 -2.373958 -0.062449 23 8 0 2.293376 -0.192110 0.338767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2790375 0.7116731 0.5852879 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.5858092081 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.013138 0.008139 0.000312 Ang= -1.77 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) = -0.327590890763E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008031945 -0.001128494 -0.007155371 2 1 0.002014248 -0.002093190 -0.000648419 3 6 0.003331040 0.007849380 -0.002379065 4 1 0.000125963 0.000582893 0.000649613 5 6 -0.004399393 -0.009216681 0.003713823 6 1 0.000001774 -0.000714626 0.000336766 7 6 -0.000507875 -0.000387714 0.002488215 8 1 0.001080388 -0.000265885 -0.000297113 9 6 0.004539803 0.003291847 -0.002817895 10 1 0.000598516 0.000811066 -0.001392843 11 1 0.000020272 -0.000119644 -0.000115017 12 6 0.005242275 0.000703143 0.002632988 13 1 0.000141533 -0.000726300 0.000662800 14 1 -0.000912395 0.001834569 0.000090479 15 6 -0.000141810 0.000472905 0.000384955 16 1 -0.000579223 0.000368125 0.000559282 17 6 -0.001402845 -0.001781954 0.001726319 18 1 -0.000806573 0.000616570 -0.000864462 19 6 -0.000901310 -0.001470937 0.002056167 20 6 0.001872901 0.000411986 0.001081409 21 8 -0.000046637 -0.000779960 -0.000761100 22 8 -0.000529775 0.000863804 -0.000079451 23 8 -0.000708934 0.000879096 0.000127919 ------------------------------------------------------------------- Cartesian Forces: Max 0.009216681 RMS 0.002527384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007967172 RMS 0.001319086 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 --- -0.01817 -0.00065 0.00526 0.00774 0.00929 Eigenvalues --- 0.01072 0.01354 0.01582 0.02174 0.02287 Eigenvalues --- 0.02450 0.02922 0.03090 0.03276 0.03385 Eigenvalues --- 0.03554 0.03642 0.03777 0.03847 0.04054 Eigenvalues --- 0.04268 0.04505 0.04588 0.05673 0.06075 Eigenvalues --- 0.06886 0.07057 0.07396 0.07599 0.08199 Eigenvalues --- 0.09368 0.09777 0.10067 0.11151 0.12753 Eigenvalues --- 0.14509 0.16130 0.17223 0.18166 0.22975 Eigenvalues --- 0.28401 0.30121 0.30926 0.31922 0.32231 Eigenvalues --- 0.32359 0.32963 0.33867 0.34121 0.35198 Eigenvalues --- 0.35744 0.35845 0.36413 0.37379 0.39646 Eigenvalues --- 0.41163 0.42926 0.44840 0.53671 0.59793 Eigenvalues --- 0.71481 1.18921 1.19902 Eigenvectors required to have negative eigenvalues: R4 D43 D4 D37 D31 1 0.71123 -0.17119 -0.14931 -0.14474 0.13457 D42 D41 D10 D3 A4 1 -0.13204 -0.12524 0.11804 -0.11803 -0.11354 RFO step: Lambda0=1.082917999D-05 Lambda=-2.36059639D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13131357 RMS(Int)= 0.00650656 Iteration 2 RMS(Cart)= 0.00817432 RMS(Int)= 0.00144332 Iteration 3 RMS(Cart)= 0.00002956 RMS(Int)= 0.00144299 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00144299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08341 0.00086 0.00000 0.00038 0.00038 2.08379 R2 2.58351 -0.00098 0.00000 -0.01865 -0.01778 2.56573 R3 2.77199 0.00797 0.00000 0.06102 0.05925 2.83124 R4 6.48549 -0.00236 0.00000 -0.12435 -0.12382 6.36166 R5 2.08471 -0.00070 0.00000 0.00063 0.00063 2.08534 R6 2.67779 -0.00789 0.00000 -0.06483 -0.06398 2.61381 R7 2.08207 -0.00062 0.00000 -0.00008 -0.00008 2.08199 R8 2.71118 0.00241 0.00000 0.02075 0.02079 2.73197 R9 2.13125 -0.00032 0.00000 -0.00206 -0.00206 2.12919 R10 2.88329 -0.00553 0.00000 -0.02642 -0.02627 2.85702 R11 3.08928 -0.00287 0.00000 -0.03387 -0.03388 3.05540 R12 2.12169 0.00015 0.00000 -0.00094 -0.00094 2.12075 R13 2.12414 -0.00013 0.00000 0.00209 0.00209 2.12623 R14 2.86090 0.00079 0.00000 0.02237 0.02065 2.88155 R15 2.13569 0.00028 0.00000 0.00188 0.00188 2.13757 R16 2.12447 -0.00023 0.00000 -0.00790 -0.00790 2.11657 R17 2.11538 -0.00017 0.00000 -0.00440 -0.00440 2.11098 R18 2.71619 -0.00110 0.00000 0.00789 0.00724 2.72343 R19 2.89124 -0.00088 0.00000 0.00168 0.00120 2.89244 R20 2.04493 0.00050 0.00000 0.00354 0.00354 2.04847 R21 2.71705 0.00115 0.00000 0.00456 0.00425 2.72130 R22 2.31103 -0.00098 0.00000 -0.00122 -0.00122 2.30981 R23 2.61666 -0.00089 0.00000 -0.00556 -0.00457 2.61210 R24 2.31560 -0.00101 0.00000 -0.00115 -0.00115 2.31445 R25 2.71435 0.00003 0.00000 -0.00729 -0.00616 2.70818 A1 2.09002 0.00088 0.00000 0.00084 0.00028 2.09030 A2 2.04828 0.00089 0.00000 0.01936 0.01977 2.06805 A3 2.32537 -0.00036 0.00000 0.00346 0.00401 2.32938 A4 2.14438 -0.00174 0.00000 -0.01981 -0.01971 2.12467 A5 1.30000 0.00105 0.00000 0.08820 0.08641 1.38640 A6 1.19431 -0.00266 0.00000 -0.11812 -0.12018 1.07413 A7 2.10189 0.00010 0.00000 -0.00767 -0.00746 2.09443 A8 2.11509 0.00001 0.00000 0.00317 0.00256 2.11765 A9 2.06607 -0.00010 0.00000 0.00483 0.00504 2.07110 A10 2.09240 -0.00180 0.00000 -0.01234 -0.01180 2.08061 A11 2.10627 0.00254 0.00000 0.02614 0.02453 2.13081 A12 2.08312 -0.00077 0.00000 -0.01519 -0.01457 2.06855 A13 1.96274 0.00043 0.00000 0.00085 0.00117 1.96390 A14 1.98248 0.00069 0.00000 -0.00080 0.00088 1.98336 A15 1.84153 0.00132 0.00000 0.02146 0.01888 1.86041 A16 1.89581 -0.00020 0.00000 0.01920 0.01802 1.91383 A17 1.78032 -0.00012 0.00000 0.00537 0.00805 1.78837 A18 1.99185 -0.00221 0.00000 -0.04679 -0.04796 1.94389 A19 1.92160 -0.00059 0.00000 0.01003 0.01110 1.93270 A20 1.87480 -0.00003 0.00000 -0.00084 -0.00105 1.87375 A21 1.98627 -0.00072 0.00000 -0.02466 -0.02625 1.96001 A22 1.86732 0.00013 0.00000 -0.00023 -0.00046 1.86686 A23 1.89984 0.00161 0.00000 0.02060 0.01990 1.91974 A24 1.91027 -0.00037 0.00000 -0.00407 -0.00255 1.90772 A25 1.95843 -0.00017 0.00000 -0.00360 -0.00309 1.95534 A26 1.88214 -0.00037 0.00000 -0.02382 -0.02459 1.85754 A27 1.93028 0.00084 0.00000 0.02096 0.02111 1.95138 A28 1.91004 0.00038 0.00000 -0.01235 -0.01374 1.89630 A29 1.92944 -0.00085 0.00000 0.00208 0.00260 1.93203 A30 1.84960 0.00020 0.00000 0.01677 0.01708 1.86669 A31 1.79969 0.00009 0.00000 0.00268 0.00507 1.80476 A32 1.99689 0.00073 0.00000 -0.00681 -0.01189 1.98500 A33 1.89186 -0.00147 0.00000 -0.03494 -0.03385 1.85800 A34 2.02249 -0.00039 0.00000 0.02368 0.02386 2.04636 A35 1.94942 0.00065 0.00000 0.02523 0.02493 1.97435 A36 1.80433 0.00031 0.00000 -0.01256 -0.01210 1.79223 A37 1.56572 -0.00040 0.00000 0.01898 0.01487 1.58058 A38 1.25887 -0.00017 0.00000 0.06963 0.07070 1.32957 A39 1.95727 0.00032 0.00000 0.00808 0.01144 1.96870 A40 2.22035 -0.00099 0.00000 -0.00700 -0.01110 2.20924 A41 1.91433 -0.00021 0.00000 0.00076 0.00001 1.91434 A42 2.14846 0.00120 0.00000 0.00512 0.00307 2.15153 A43 2.30352 -0.00025 0.00000 -0.00648 -0.00576 2.29777 A44 1.91862 0.00039 0.00000 0.00952 0.00810 1.92672 A45 2.06099 -0.00013 0.00000 -0.00308 -0.00238 2.05861 A46 2.39686 0.00029 0.00000 -0.00021 0.00028 2.39714 A47 1.90000 -0.00041 0.00000 -0.00029 -0.00137 1.89863 A48 1.98627 0.00012 0.00000 0.00032 0.00077 1.98704 A49 1.88444 -0.00005 0.00000 -0.00295 -0.00271 1.88173 D1 -0.04739 0.00046 0.00000 0.02138 0.02093 -0.02646 D2 3.11232 0.00038 0.00000 -0.00018 0.00070 3.11302 D3 3.12898 -0.00059 0.00000 0.00695 0.00579 3.13477 D4 0.00551 -0.00067 0.00000 -0.01461 -0.01444 -0.00893 D5 2.24441 0.00070 0.00000 0.07109 0.07455 2.31896 D6 -0.87907 0.00062 0.00000 0.04953 0.05432 -0.82475 D7 -2.75415 -0.00108 0.00000 0.03329 0.03236 -2.72178 D8 1.42424 -0.00120 0.00000 0.06669 0.06685 1.49109 D9 -0.59082 -0.00168 0.00000 0.04900 0.04948 -0.54134 D10 0.35345 -0.00005 0.00000 0.04707 0.04696 0.40041 D11 -1.75135 -0.00017 0.00000 0.08047 0.08145 -1.66990 D12 2.51678 -0.00065 0.00000 0.06278 0.06407 2.58085 D13 1.28341 0.00033 0.00000 0.07208 0.06857 1.35198 D14 -0.82139 0.00021 0.00000 0.10548 0.10307 -0.71833 D15 -2.83645 -0.00027 0.00000 0.08779 0.08569 -2.75076 D16 3.13929 0.00024 0.00000 -0.09463 -0.09322 3.04606 D17 0.87771 0.00110 0.00000 -0.05999 -0.06020 0.81751 D18 -1.20314 -0.00011 0.00000 -0.08433 -0.08471 -1.28785 D19 1.10639 -0.00187 0.00000 -0.17679 -0.17683 0.92956 D20 -1.15519 -0.00101 0.00000 -0.14215 -0.14380 -1.29899 D21 3.04715 -0.00222 0.00000 -0.16649 -0.16832 2.87883 D22 -1.26152 -0.00078 0.00000 -0.16999 -0.16876 -1.43028 D23 2.76009 0.00008 0.00000 -0.13535 -0.13573 2.62436 D24 0.67924 -0.00113 0.00000 -0.15968 -0.16024 0.51899 D25 3.11622 -0.00037 0.00000 -0.05236 -0.05333 3.06290 D26 0.03167 0.00015 0.00000 -0.02337 -0.02284 0.00884 D27 -0.00761 -0.00045 0.00000 -0.07336 -0.07317 -0.08078 D28 -3.09217 0.00007 0.00000 -0.04437 -0.04268 -3.13484 D29 -2.58602 -0.00071 0.00000 -0.00991 -0.01096 -2.59698 D30 -0.42385 -0.00009 0.00000 0.01601 0.01513 -0.40872 D31 1.77063 -0.00148 0.00000 -0.02826 -0.03145 1.73918 D32 0.61232 -0.00016 0.00000 0.01884 0.01925 0.63157 D33 2.77448 0.00046 0.00000 0.04476 0.04534 2.81982 D34 -1.31422 -0.00093 0.00000 0.00049 -0.00124 -1.31546 D35 2.91258 -0.00003 0.00000 0.02163 0.02091 2.93349 D36 -1.34320 -0.00021 0.00000 0.02620 0.02568 -1.31752 D37 0.77428 -0.00116 0.00000 0.00477 0.00556 0.77984 D38 -1.17251 0.00088 0.00000 0.03720 0.03752 -1.13499 D39 0.85490 0.00070 0.00000 0.04177 0.04229 0.89719 D40 2.97238 -0.00025 0.00000 0.02035 0.02217 2.99455 D41 0.80043 -0.00063 0.00000 0.02985 0.03161 0.83204 D42 2.82784 -0.00080 0.00000 0.03442 0.03638 2.86422 D43 -1.33787 -0.00176 0.00000 0.01299 0.01626 -1.32161 D44 1.14870 0.00097 0.00000 -0.11867 -0.11782 1.03088 D45 -1.06303 0.00094 0.00000 -0.14634 -0.14425 -1.20728 D46 -3.06593 0.00110 0.00000 -0.10402 -0.10197 3.11529 D47 -0.90495 0.00004 0.00000 -0.13017 -0.13020 -1.03515 D48 -3.11668 0.00001 0.00000 -0.15784 -0.15663 3.00988 D49 1.16361 0.00017 0.00000 -0.11552 -0.11435 1.04926 D50 -2.94580 0.00139 0.00000 -0.13450 -0.13414 -3.07994 D51 1.12566 0.00136 0.00000 -0.16217 -0.16058 0.96508 D52 -0.87724 0.00151 0.00000 -0.11985 -0.11830 -0.99554 D53 -0.72812 0.00095 0.00000 -0.03983 -0.03918 -0.76729 D54 1.36047 0.00062 0.00000 -0.08030 -0.08053 1.27994 D55 -2.89191 0.00060 0.00000 -0.06605 -0.06648 -2.95839 D56 -2.87833 0.00102 0.00000 -0.05111 -0.04985 -2.92819 D57 -0.78974 0.00069 0.00000 -0.09158 -0.09121 -0.88095 D58 1.24106 0.00067 0.00000 -0.07733 -0.07716 1.16390 D59 1.36949 0.00016 0.00000 -0.06023 -0.05924 1.31025 D60 -2.82511 -0.00017 0.00000 -0.10070 -0.10059 -2.92571 D61 -0.79431 -0.00019 0.00000 -0.08645 -0.08654 -0.88085 D62 0.00056 0.00109 0.00000 0.13584 0.13762 0.13819 D63 1.17156 0.00087 0.00000 0.24417 0.24294 1.41450 D64 -1.98011 0.00093 0.00000 0.11970 0.11950 -1.86062 D65 -2.09057 0.00068 0.00000 0.11878 0.12129 -1.96927 D66 -0.91957 0.00046 0.00000 0.22710 0.22661 -0.69296 D67 2.21194 0.00053 0.00000 0.10264 0.10317 2.31511 D68 2.05409 -0.00012 0.00000 0.08214 0.08411 2.13820 D69 -3.05809 -0.00035 0.00000 0.19046 0.18942 -2.86867 D70 0.07342 -0.00028 0.00000 0.06600 0.06598 0.13940 D71 -1.06282 0.00005 0.00000 -0.07838 -0.08078 -1.14360 D72 2.06757 0.00048 0.00000 -0.08158 -0.08468 1.98289 D73 0.90823 -0.00035 0.00000 -0.08181 -0.08152 0.82671 D74 -2.24457 0.00008 0.00000 -0.08501 -0.08541 -2.32997 D75 3.09470 -0.00025 0.00000 -0.04672 -0.04564 3.04905 D76 -0.05810 0.00017 0.00000 -0.04992 -0.04954 -0.10764 D77 1.35169 0.00028 0.00000 -0.10757 -0.10489 1.24680 D78 -1.77692 0.00070 0.00000 -0.08783 -0.08501 -1.86193 D79 3.06269 -0.00015 0.00000 -0.08186 -0.08274 2.97994 D80 -0.06592 0.00028 0.00000 -0.06212 -0.06286 -0.12878 D81 -0.08849 -0.00010 0.00000 -0.20026 -0.20138 -0.28986 D82 3.06609 0.00033 0.00000 -0.18052 -0.18150 2.88460 D83 0.02018 -0.00005 0.00000 0.01437 0.01373 0.03391 D84 -3.13086 0.00031 0.00000 0.01163 0.01040 -3.12046 D85 0.02665 -0.00014 0.00000 0.02809 0.02894 0.05559 D86 -3.10532 0.00018 0.00000 0.04272 0.04367 -3.06165 Item Value Threshold Converged? Maximum Force 0.007967 0.000450 NO RMS Force 0.001319 0.000300 NO Maximum Displacement 0.794068 0.001800 NO RMS Displacement 0.132059 0.001200 NO Predicted change in Energy=-1.926040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273616 -1.413925 0.539450 2 1 0 -2.757127 -2.376164 0.776616 3 6 0 -2.755705 -0.648868 -0.473318 4 1 0 -3.612751 -1.002169 -1.071983 5 6 0 -2.195331 0.578701 -0.776975 6 1 0 -2.564817 1.136689 -1.652172 7 6 0 -1.066146 1.109210 -0.046536 8 1 0 -1.075946 2.234688 0.005425 9 6 0 -0.921703 0.537134 1.345446 10 1 0 0.074089 0.809405 1.785574 11 1 0 -1.708205 1.019094 1.989722 12 6 0 -1.106849 -0.976219 1.371165 13 1 0 -0.190858 -1.460471 0.917326 14 1 0 -1.184427 -1.347684 2.424962 15 6 0 0.245261 0.812695 -0.944583 16 1 0 0.026954 1.341274 -1.904174 17 6 0 0.589801 -0.584412 -1.024428 18 1 0 0.142212 -1.323790 -1.678681 19 6 0 1.433735 1.409240 -0.186659 20 6 0 1.758194 -0.842416 -0.223157 21 8 0 1.722349 2.563658 0.092689 22 8 0 2.381339 -1.819820 0.172315 23 8 0 2.283148 0.406963 0.242975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102694 0.000000 3 C 1.357727 2.132109 0.000000 4 H 2.135308 2.457086 1.103517 0.000000 5 C 2.389491 3.385335 1.383167 2.143656 0.000000 6 H 3.375446 4.275059 2.148103 2.451428 1.101744 7 C 2.857897 3.960408 2.475397 3.463331 1.445697 8 H 3.877109 4.968003 3.371302 4.251285 2.146500 9 C 2.506777 3.489936 2.842194 3.931304 2.475586 10 H 3.465219 4.379683 3.903445 5.004020 3.430765 11 H 2.888349 3.754948 3.153715 4.133622 2.843563 12 C 1.498226 2.244271 2.495596 3.499884 2.866544 13 H 2.117272 2.728375 3.028371 3.984563 3.323672 14 H 2.178503 2.499640 3.370057 4.271388 3.871083 15 C 3.674906 4.705920 3.371061 4.265468 2.457506 16 H 4.342240 5.362564 3.708262 4.408143 2.605887 17 C 3.366447 4.201912 3.391207 4.223532 3.028370 18 H 3.280923 3.942352 3.210349 3.817233 3.145895 19 C 4.716137 5.728918 4.676471 5.662659 3.769401 20 C 4.142908 4.872377 4.524967 5.439952 4.237529 21 O 5.655838 6.703380 5.540185 6.521876 4.477118 22 O 4.687019 5.203704 5.308219 6.176240 5.253567 23 O 4.916059 5.782295 5.197874 6.202934 4.596364 6 7 8 9 10 6 H 0.000000 7 C 2.196551 0.000000 8 H 2.483941 1.126719 0.000000 9 C 3.470591 1.511869 2.168210 0.000000 10 H 4.346152 2.178680 2.554005 1.122250 0.000000 11 H 3.743128 2.136986 2.411402 1.125151 1.806161 12 C 3.966184 2.522012 3.489430 1.524853 2.180551 13 H 4.356976 2.880698 3.907575 2.169757 2.444665 14 H 4.969970 3.486921 4.324270 2.187902 2.577927 15 C 2.915852 1.616848 2.161057 2.584950 2.735519 16 H 2.612018 2.167843 2.379316 3.479457 3.728183 17 C 3.647995 2.562575 3.432584 3.026353 3.178804 18 H 3.658233 3.169151 4.121030 3.706790 4.068934 19 C 4.267368 2.521717 2.648916 2.942108 2.469442 20 C 4.964611 3.437577 4.189650 3.397870 3.098342 21 O 4.843611 3.148096 2.818917 3.559102 2.942792 22 O 6.044349 4.529047 5.331014 4.223926 3.852120 23 O 5.256125 3.434347 3.831517 3.391674 2.724245 11 12 13 14 15 11 H 0.000000 12 C 2.173825 0.000000 13 H 3.098486 1.131153 0.000000 14 H 2.462806 1.120041 1.809106 0.000000 15 C 3.531116 3.223523 2.970553 4.250302 0.000000 16 H 4.275162 4.169428 3.982221 5.238259 1.117081 17 C 4.115479 2.961587 2.268770 3.953322 1.441177 18 H 4.729729 3.313988 2.620853 4.312821 2.261435 19 C 3.841958 3.817302 3.477546 4.612588 1.530616 20 C 4.514197 3.281499 2.341260 3.990845 2.355592 21 O 4.213445 4.708459 4.531446 5.402540 2.514676 22 O 5.299696 3.783696 2.701920 4.244057 3.569373 23 O 4.399629 3.831198 3.172186 4.456897 2.393302 16 17 18 19 20 16 H 0.000000 17 C 2.190666 0.000000 18 H 2.677069 1.084003 0.000000 19 C 2.221150 2.321364 3.370997 0.000000 20 C 3.254460 1.440050 2.227481 2.275206 0.000000 21 O 2.890683 3.527175 4.554870 1.222298 3.420874 22 O 4.455048 2.483553 2.947189 3.384324 1.224756 23 O 3.251707 2.335928 3.357362 1.382262 1.433109 21 22 23 21 O 0.000000 22 O 4.433451 0.000000 23 O 2.233476 2.230066 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.570220 -1.015536 0.250706 2 1 0 -3.261831 -1.870927 0.327607 3 6 0 -2.833417 -0.012612 -0.625818 4 1 0 -3.723454 -0.067323 -1.275887 5 6 0 -2.006099 1.091396 -0.725139 6 1 0 -2.210245 1.848356 -1.499203 7 6 0 -0.816940 1.235221 0.084339 8 1 0 -0.581532 2.312010 0.318015 9 6 0 -0.855126 0.433448 1.365529 10 1 0 0.158480 0.404264 1.846358 11 1 0 -1.540861 0.970854 2.077516 12 6 0 -1.368676 -0.985314 1.145167 13 1 0 -0.564525 -1.583761 0.621038 14 1 0 -1.566294 -1.491370 2.124629 15 6 0 0.430950 0.799269 -0.846744 16 1 0 0.370974 1.507553 -1.708491 17 6 0 0.463339 -0.609017 -1.151161 18 1 0 -0.110109 -1.117614 -1.917679 19 6 0 1.691342 0.989093 0.000700 20 6 0 1.514981 -1.243685 -0.399503 21 8 0 2.215282 1.991441 0.464163 22 8 0 1.892809 -2.385105 -0.166192 23 8 0 2.282983 -0.232038 0.264233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3187898 0.7343551 0.5863652 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.3430039308 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997928 -0.060941 -0.015389 0.013744 Ang= -7.38 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) = -0.287803386898E-01 A.U. after 15 cycles NFock= 14 Conv=0.93D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014109909 -0.003166197 0.019171933 2 1 0.004007915 -0.001266242 0.001149121 3 6 -0.014777835 -0.012176012 -0.002102866 4 1 -0.000639531 -0.000683119 -0.000973769 5 6 0.015371461 0.024730916 -0.005458818 6 1 -0.000436518 0.002309470 -0.000132920 7 6 -0.006683811 -0.000797216 -0.005609081 8 1 -0.000747507 0.000625667 -0.000431118 9 6 -0.005847666 -0.006869313 0.005996893 10 1 0.000398830 -0.001542211 -0.001145082 11 1 0.000758608 -0.000783522 0.001006603 12 6 -0.007286182 -0.000603406 -0.007879587 13 1 -0.003552782 -0.003547803 0.007103154 14 1 -0.002885075 0.001225686 -0.000230137 15 6 0.003690164 -0.002965985 -0.001579883 16 1 0.002660311 -0.000210431 -0.000811808 17 6 0.001436341 0.000633234 -0.008600318 18 1 -0.001345356 0.000378336 0.002112148 19 6 -0.000189545 0.002968860 0.000668593 20 6 0.000537167 0.001167701 -0.003214653 21 8 0.000261912 0.001448671 -0.000147926 22 8 0.000751338 -0.001450626 -0.000332758 23 8 0.000407851 0.000573541 0.001442278 ------------------------------------------------------------------- Cartesian Forces: Max 0.024730916 RMS 0.005895884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020688343 RMS 0.003208545 Search for a saddle point. Step number 18 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01912 -0.00031 0.00562 0.00776 0.00927 Eigenvalues --- 0.01075 0.01376 0.01630 0.02180 0.02306 Eigenvalues --- 0.02478 0.02952 0.03151 0.03298 0.03412 Eigenvalues --- 0.03558 0.03654 0.03829 0.03844 0.04090 Eigenvalues --- 0.04270 0.04503 0.04611 0.05774 0.06135 Eigenvalues --- 0.06914 0.07081 0.07576 0.07783 0.08371 Eigenvalues --- 0.09377 0.09731 0.10064 0.10980 0.12769 Eigenvalues --- 0.14459 0.16134 0.17173 0.18297 0.22975 Eigenvalues --- 0.28742 0.30095 0.30942 0.31927 0.32231 Eigenvalues --- 0.32369 0.32948 0.33919 0.34144 0.35148 Eigenvalues --- 0.35748 0.35851 0.36429 0.37430 0.39741 Eigenvalues --- 0.41229 0.42924 0.44940 0.54035 0.59803 Eigenvalues --- 0.71494 1.18921 1.19907 Eigenvectors required to have negative eigenvalues: R4 D43 D4 D37 D31 1 0.68559 -0.15397 -0.14240 -0.13558 0.12813 D10 A4 A6 D42 D45 1 0.11898 -0.11434 -0.11399 -0.11257 -0.10877 RFO step: Lambda0=4.316120601D-04 Lambda=-8.88061995D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10863776 RMS(Int)= 0.00456844 Iteration 2 RMS(Cart)= 0.00622393 RMS(Int)= 0.00108476 Iteration 3 RMS(Cart)= 0.00001862 RMS(Int)= 0.00108463 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08379 -0.00041 0.00000 -0.00025 -0.00025 2.08353 R2 2.56573 0.01267 0.00000 0.01308 0.01374 2.57947 R3 2.83124 -0.01562 0.00000 -0.02879 -0.02980 2.80144 R4 6.36166 0.00727 0.00000 0.11121 0.11137 6.47304 R5 2.08534 0.00124 0.00000 -0.00087 -0.00087 2.08447 R6 2.61381 0.02069 0.00000 0.03846 0.03918 2.65298 R7 2.08199 0.00142 0.00000 0.00080 0.00080 2.08279 R8 2.73197 -0.00913 0.00000 -0.01689 -0.01680 2.71517 R9 2.12919 0.00061 0.00000 0.00171 0.00171 2.13090 R10 2.85702 0.01137 0.00000 0.01143 0.01148 2.86849 R11 3.05540 0.00581 0.00000 0.02042 0.02041 3.07581 R12 2.12075 -0.00047 0.00000 0.00100 0.00100 2.12175 R13 2.12623 -0.00029 0.00000 -0.00154 -0.00154 2.12468 R14 2.88155 -0.00103 0.00000 -0.00892 -0.01002 2.87154 R15 2.13757 -0.00421 0.00000 -0.00278 -0.00278 2.13479 R16 2.11657 -0.00042 0.00000 0.00464 0.00464 2.12121 R17 2.11098 0.00008 0.00000 0.00335 0.00335 2.11433 R18 2.72343 0.00149 0.00000 -0.00683 -0.00767 2.71576 R19 2.89244 0.00176 0.00000 0.00017 -0.00019 2.89225 R20 2.04847 -0.00098 0.00000 -0.00142 -0.00142 2.04705 R21 2.72130 0.00044 0.00000 -0.00184 -0.00216 2.71914 R22 2.30981 0.00140 0.00000 0.00101 0.00101 2.31082 R23 2.61210 -0.00015 0.00000 -0.00015 0.00079 2.61289 R24 2.31445 0.00143 0.00000 0.00042 0.00042 2.31487 R25 2.70818 0.00131 0.00000 0.00297 0.00395 2.71213 A1 2.09030 0.00088 0.00000 0.01466 0.01438 2.10468 A2 2.06805 -0.00316 0.00000 -0.01834 -0.01790 2.05015 A3 2.32938 -0.00033 0.00000 -0.00261 -0.00117 2.32821 A4 2.12467 0.00225 0.00000 0.00354 0.00336 2.12803 A5 1.38640 -0.00347 0.00000 -0.06722 -0.06811 1.31829 A6 1.07413 0.00637 0.00000 0.08366 0.08207 1.15620 A7 2.09443 0.00099 0.00000 0.00424 0.00441 2.09885 A8 2.11765 -0.00212 0.00000 -0.00098 -0.00134 2.11631 A9 2.07110 0.00113 0.00000 -0.00325 -0.00309 2.06801 A10 2.08061 0.00351 0.00000 0.00273 0.00314 2.08375 A11 2.13081 -0.00406 0.00000 -0.00616 -0.00730 2.12350 A12 2.06855 0.00060 0.00000 0.00508 0.00555 2.07410 A13 1.96390 -0.00129 0.00000 -0.00473 -0.00430 1.95960 A14 1.98336 -0.00051 0.00000 0.00215 0.00308 1.98643 A15 1.86041 -0.00267 0.00000 0.00489 0.00304 1.86345 A16 1.91383 0.00082 0.00000 -0.00566 -0.00641 1.90742 A17 1.78837 -0.00049 0.00000 -0.01085 -0.00890 1.77946 A18 1.94389 0.00420 0.00000 0.01376 0.01295 1.95685 A19 1.93270 -0.00042 0.00000 -0.00880 -0.00802 1.92469 A20 1.87375 -0.00082 0.00000 0.00177 0.00179 1.87554 A21 1.96001 0.00370 0.00000 0.01865 0.01732 1.97733 A22 1.86686 0.00084 0.00000 0.00051 0.00029 1.86715 A23 1.91974 -0.00295 0.00000 -0.01054 -0.01100 1.90873 A24 1.90772 -0.00042 0.00000 -0.00205 -0.00084 1.90688 A25 1.95534 0.00100 0.00000 0.01471 0.01523 1.97057 A26 1.85754 -0.00033 0.00000 0.01099 0.01021 1.86775 A27 1.95138 -0.00159 0.00000 -0.01703 -0.01694 1.93444 A28 1.89630 0.00111 0.00000 0.01315 0.01198 1.90828 A29 1.93203 0.00085 0.00000 -0.01367 -0.01317 1.91887 A30 1.86669 -0.00112 0.00000 -0.00713 -0.00690 1.85979 A31 1.80476 -0.00004 0.00000 -0.00325 -0.00146 1.80330 A32 1.98500 -0.00101 0.00000 0.01269 0.00876 1.99376 A33 1.85800 0.00079 0.00000 0.02258 0.02400 1.88200 A34 2.04636 0.00061 0.00000 -0.01458 -0.01414 2.03222 A35 1.97435 -0.00172 0.00000 -0.02380 -0.02415 1.95020 A36 1.79223 0.00131 0.00000 0.00953 0.00950 1.80173 A37 1.58058 0.00174 0.00000 -0.00503 -0.00841 1.57217 A38 1.32957 0.00058 0.00000 -0.06692 -0.06626 1.26331 A39 1.96870 -0.00117 0.00000 -0.01317 -0.01042 1.95828 A40 2.20924 0.00243 0.00000 -0.00005 -0.00280 2.20644 A41 1.91434 -0.00200 0.00000 0.00058 -0.00001 1.91433 A42 2.15153 -0.00049 0.00000 0.01205 0.01050 2.16203 A43 2.29777 -0.00013 0.00000 0.00219 0.00280 2.30057 A44 1.92672 -0.00046 0.00000 -0.00319 -0.00445 1.92226 A45 2.05861 0.00060 0.00000 0.00111 0.00172 2.06033 A46 2.39714 -0.00154 0.00000 -0.00170 -0.00114 2.39599 A47 1.89863 0.00180 0.00000 0.00353 0.00237 1.90100 A48 1.98704 -0.00027 0.00000 -0.00152 -0.00099 1.98606 A49 1.88173 -0.00046 0.00000 0.00101 0.00108 1.88281 D1 -0.02646 0.00049 0.00000 -0.00916 -0.00928 -0.03574 D2 3.11302 0.00039 0.00000 -0.00216 -0.00132 3.11170 D3 3.13477 0.00199 0.00000 -0.00046 -0.00120 3.13357 D4 -0.00893 0.00189 0.00000 0.00654 0.00676 -0.00217 D5 2.31896 -0.00177 0.00000 -0.04941 -0.04737 2.27159 D6 -0.82475 -0.00187 0.00000 -0.04240 -0.03940 -0.86415 D7 -2.72178 -0.00095 0.00000 -0.03198 -0.03285 -2.75463 D8 1.49109 -0.00265 0.00000 -0.06297 -0.06295 1.42814 D9 -0.54134 -0.00028 0.00000 -0.05194 -0.05173 -0.59308 D10 0.40041 -0.00239 0.00000 -0.04022 -0.04034 0.36007 D11 -1.66990 -0.00409 0.00000 -0.07120 -0.07045 -1.74035 D12 2.58085 -0.00172 0.00000 -0.06017 -0.05923 2.52162 D13 1.35198 -0.00317 0.00000 -0.05681 -0.05944 1.29255 D14 -0.71833 -0.00487 0.00000 -0.08780 -0.08954 -0.80787 D15 -2.75076 -0.00250 0.00000 -0.07677 -0.07832 -2.82908 D16 3.04606 0.00204 0.00000 0.09811 0.09911 -3.13801 D17 0.81751 0.00013 0.00000 0.08474 0.08497 0.90248 D18 -1.28785 0.00043 0.00000 0.09411 0.09357 -1.19428 D19 0.92956 0.00435 0.00000 0.14509 0.14494 1.07450 D20 -1.29899 0.00244 0.00000 0.13173 0.13079 -1.16820 D21 2.87883 0.00274 0.00000 0.14110 0.13940 3.01823 D22 -1.43028 0.00305 0.00000 0.14363 0.14410 -1.28618 D23 2.62436 0.00115 0.00000 0.13026 0.12995 2.75431 D24 0.51899 0.00144 0.00000 0.13963 0.13856 0.65755 D25 3.06290 0.00132 0.00000 0.04233 0.04145 3.10435 D26 0.00884 0.00056 0.00000 0.01961 0.01984 0.02867 D27 -0.08078 0.00122 0.00000 0.04925 0.04929 -0.03149 D28 -3.13484 0.00046 0.00000 0.02652 0.02767 -3.10717 D29 -2.59698 0.00022 0.00000 0.00650 0.00560 -2.59137 D30 -0.40872 -0.00015 0.00000 -0.00340 -0.00418 -0.41290 D31 1.73918 0.00293 0.00000 0.01890 0.01652 1.75571 D32 0.63157 -0.00068 0.00000 -0.01596 -0.01578 0.61578 D33 2.81982 -0.00105 0.00000 -0.02587 -0.02556 2.79426 D34 -1.31546 0.00203 0.00000 -0.00357 -0.00486 -1.32032 D35 2.93349 0.00030 0.00000 -0.03409 -0.03471 2.89878 D36 -1.31752 0.00061 0.00000 -0.03718 -0.03763 -1.35515 D37 0.77984 0.00177 0.00000 -0.02736 -0.02689 0.75295 D38 -1.13499 -0.00115 0.00000 -0.04337 -0.04329 -1.17827 D39 0.89719 -0.00085 0.00000 -0.04647 -0.04620 0.85099 D40 2.99455 0.00032 0.00000 -0.03665 -0.03546 2.95908 D41 0.83204 0.00104 0.00000 -0.05213 -0.05065 0.78139 D42 2.86422 0.00134 0.00000 -0.05523 -0.05357 2.81065 D43 -1.32161 0.00251 0.00000 -0.04540 -0.04283 -1.36443 D44 1.03088 -0.00261 0.00000 0.12409 0.12464 1.15552 D45 -1.20728 -0.00270 0.00000 0.13681 0.13805 -1.06923 D46 3.11529 -0.00423 0.00000 0.10555 0.10711 -3.06079 D47 -1.03515 0.00016 0.00000 0.13236 0.13229 -0.90286 D48 3.00988 0.00007 0.00000 0.14507 0.14569 -3.12762 D49 1.04926 -0.00146 0.00000 0.11381 0.11475 1.16401 D50 -3.07994 -0.00241 0.00000 0.13876 0.13895 -2.94100 D51 0.96508 -0.00250 0.00000 0.15148 0.15235 1.11743 D52 -0.99554 -0.00403 0.00000 0.12022 0.12141 -0.87413 D53 -0.76729 -0.00004 0.00000 0.04585 0.04636 -0.72093 D54 1.27994 0.00085 0.00000 0.07629 0.07619 1.35613 D55 -2.95839 0.00065 0.00000 0.06766 0.06735 -2.89104 D56 -2.92819 0.00005 0.00000 0.05172 0.05264 -2.87554 D57 -0.88095 0.00093 0.00000 0.08216 0.08247 -0.79848 D58 1.16390 0.00073 0.00000 0.07353 0.07363 1.23753 D59 1.31025 0.00099 0.00000 0.05843 0.05910 1.36935 D60 -2.92571 0.00188 0.00000 0.08887 0.08894 -2.83677 D61 -0.88085 0.00167 0.00000 0.08024 0.08009 -0.80076 D62 0.13819 -0.00337 0.00000 -0.12549 -0.12436 0.01382 D63 1.41450 -0.00182 0.00000 -0.21393 -0.21439 1.20010 D64 -1.86062 -0.00245 0.00000 -0.10941 -0.10984 -1.97045 D65 -1.96927 -0.00294 0.00000 -0.11996 -0.11826 -2.08753 D66 -0.69296 -0.00139 0.00000 -0.20841 -0.20829 -0.90125 D67 2.31511 -0.00202 0.00000 -0.10389 -0.10373 2.21138 D68 2.13820 -0.00213 0.00000 -0.08754 -0.08593 2.05227 D69 -2.86867 -0.00057 0.00000 -0.17599 -0.17596 -3.04463 D70 0.13940 -0.00121 0.00000 -0.07147 -0.07140 0.06799 D71 -1.14360 -0.00003 0.00000 0.07550 0.07341 -1.07020 D72 1.98289 0.00053 0.00000 0.08416 0.08161 2.06450 D73 0.82671 -0.00048 0.00000 0.07296 0.07324 0.89996 D74 -2.32997 0.00008 0.00000 0.08162 0.08144 -2.24853 D75 3.04905 0.00016 0.00000 0.04705 0.04797 3.09702 D76 -0.10764 0.00072 0.00000 0.05571 0.05617 -0.05147 D77 1.24680 0.00006 0.00000 0.09068 0.09264 1.33943 D78 -1.86193 0.00063 0.00000 0.07712 0.07946 -1.78247 D79 2.97994 0.00062 0.00000 0.07940 0.07839 3.05833 D80 -0.12878 0.00119 0.00000 0.06585 0.06521 -0.06357 D81 -0.28986 0.00029 0.00000 0.17870 0.17853 -0.11133 D82 2.88460 0.00085 0.00000 0.16515 0.16536 3.04995 D83 0.03391 -0.00013 0.00000 -0.01844 -0.01910 0.01481 D84 -3.12046 0.00034 0.00000 -0.01109 -0.01215 -3.13261 D85 0.05559 -0.00053 0.00000 -0.02775 -0.02695 0.02865 D86 -3.06165 -0.00008 0.00000 -0.03776 -0.03669 -3.09835 Item Value Threshold Converged? Maximum Force 0.020688 0.000450 NO RMS Force 0.003209 0.000300 NO Maximum Displacement 0.650038 0.001800 NO RMS Displacement 0.109015 0.001200 NO Predicted change in Energy=-5.220578D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.245150 -1.425983 0.594444 2 1 0 -2.695778 -2.395259 0.864765 3 6 0 -2.705143 -0.721811 -0.480621 4 1 0 -3.511832 -1.133138 -1.110538 5 6 0 -2.165670 0.530064 -0.816339 6 1 0 -2.535732 1.056075 -1.711401 7 6 0 -1.085102 1.110902 -0.068401 8 1 0 -1.134193 2.237325 -0.051073 9 6 0 -0.975588 0.591882 1.353841 10 1 0 0.014429 0.880203 1.798106 11 1 0 -1.770199 1.104430 1.962130 12 6 0 -1.156185 -0.913174 1.459814 13 1 0 -0.204848 -1.427925 1.133982 14 1 0 -1.326631 -1.203884 2.530532 15 6 0 0.273957 0.845753 -0.923914 16 1 0 0.121872 1.460264 -1.846457 17 6 0 0.583353 -0.543302 -1.124190 18 1 0 0.030838 -1.243036 -1.739440 19 6 0 1.456269 1.351905 -0.094201 20 6 0 1.783581 -0.880943 -0.405926 21 8 0 1.739247 2.464130 0.327935 22 8 0 2.438703 -1.889165 -0.171671 23 8 0 2.313407 0.307498 0.199621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102559 0.000000 3 C 1.364997 2.147226 0.000000 4 H 2.144109 2.482079 1.103056 0.000000 5 C 2.413037 3.415354 1.403898 2.159848 0.000000 6 H 3.400290 4.309751 2.168963 2.471125 1.102166 7 C 2.867204 3.969665 2.480584 3.465658 1.436807 8 H 3.882105 4.973745 3.377704 4.258597 2.136426 9 C 2.502049 3.481561 2.842957 3.934640 2.475843 10 H 3.445721 4.352586 3.892958 4.994824 3.422098 11 H 2.915327 3.782689 3.190033 4.181063 2.864644 12 C 1.482459 2.218335 2.490217 3.493447 2.877998 13 H 2.110435 2.685693 3.058924 4.007607 3.388554 14 H 2.154400 2.463477 3.346600 4.247058 3.861620 15 C 3.716462 4.745825 3.395409 4.275866 2.462318 16 H 4.459956 5.491350 3.823476 4.524501 2.675679 17 C 3.425384 4.258919 3.355630 4.137467 2.967156 18 H 3.265058 3.942580 3.056451 3.599737 2.969957 19 C 4.678824 5.674535 4.665509 5.647159 3.783563 20 C 4.186703 4.896169 4.492165 5.348035 4.213783 21 O 5.574893 6.600856 5.527802 6.525594 4.505369 22 O 4.768642 5.262435 5.283684 6.071401 5.241041 23 O 4.892983 5.730554 5.167983 6.142097 4.598243 6 7 8 9 10 6 H 0.000000 7 C 2.192438 0.000000 8 H 2.473126 1.127625 0.000000 9 C 3.470625 1.517941 2.169428 0.000000 10 H 4.341762 2.178540 2.565263 1.122780 0.000000 11 H 3.752760 2.143001 2.396025 1.124334 1.806122 12 C 3.979661 2.537198 3.494124 1.519552 2.168174 13 H 4.438410 2.943843 3.962587 2.173016 2.411762 14 H 4.956141 3.488699 4.306232 2.175456 2.584242 15 C 2.925529 1.627651 2.163610 2.610360 2.734581 16 H 2.691554 2.177228 2.324850 3.492909 3.691999 17 C 3.554085 2.575815 3.439975 3.139997 3.299978 18 H 3.445864 3.094950 4.039900 3.734730 4.125851 19 C 4.317282 2.552902 2.737941 2.930595 2.425331 20 C 4.910476 3.508662 4.285198 3.588734 3.330059 21 O 4.941352 3.156779 2.907189 3.453712 2.765000 22 O 5.982492 4.629067 5.459674 4.487779 4.174509 23 O 5.265598 3.502449 3.958917 3.497225 2.858049 11 12 13 14 15 11 H 0.000000 12 C 2.167962 0.000000 13 H 3.090141 1.129680 0.000000 14 H 2.418295 1.122497 1.805253 0.000000 15 C 3.546087 3.289573 3.103837 4.323897 0.000000 16 H 4.267538 4.265919 4.163099 5.324835 1.118856 17 C 4.216586 3.136858 2.550130 4.176290 1.437119 18 H 4.738771 3.428274 2.888995 4.480727 2.255488 19 C 3.834036 3.790839 3.463409 4.600632 1.530515 20 C 4.709432 3.481989 2.573783 4.289579 2.351331 21 O 4.103119 4.590301 4.424626 5.263589 2.516615 22 O 5.588342 4.066635 2.984264 4.685002 3.568160 23 O 4.518559 3.887955 3.197864 4.579006 2.389855 16 17 18 19 20 16 H 0.000000 17 C 2.179200 0.000000 18 H 2.706948 1.083251 0.000000 19 C 2.205166 2.326944 3.387091 0.000000 20 C 3.212111 1.438907 2.231923 2.278139 0.000000 21 O 2.889919 3.534036 4.575564 1.222833 3.424914 22 O 4.403554 2.482128 2.945029 3.387582 1.224977 23 O 3.212184 2.338679 3.372570 1.382680 1.435198 21 22 23 21 O 0.000000 22 O 4.437344 0.000000 23 O 2.235439 2.231341 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531226 -1.045293 0.409403 2 1 0 -3.170982 -1.915617 0.630502 3 6 0 -2.784215 -0.254612 -0.674126 4 1 0 -3.613192 -0.499456 -1.359386 5 6 0 -2.000467 0.877304 -0.948781 6 1 0 -2.209708 1.473990 -1.851528 7 6 0 -0.878549 1.235725 -0.125831 8 1 0 -0.717074 2.350996 -0.085386 9 6 0 -0.955956 0.688728 1.288011 10 1 0 0.041201 0.780466 1.795845 11 1 0 -1.676656 1.334412 1.860558 12 6 0 -1.421040 -0.756638 1.348472 13 1 0 -0.564514 -1.437276 1.066922 14 1 0 -1.708547 -1.022638 2.400415 15 6 0 0.457061 0.729743 -0.906455 16 1 0 0.479775 1.372668 -1.821862 17 6 0 0.512956 -0.690268 -1.120360 18 1 0 -0.121670 -1.266330 -1.782807 19 6 0 1.659719 0.994721 0.002321 20 6 0 1.582238 -1.256027 -0.341255 21 8 0 2.119143 2.028844 0.465831 22 8 0 2.021518 -2.372150 -0.092511 23 8 0 2.286619 -0.195633 0.321471 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2898371 0.7180991 0.5874299 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 461.5375045973 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998533 0.051739 0.009388 -0.012951 Ang= 6.21 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) = -0.332194418306E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002984941 0.003180274 0.003937486 2 1 0.002388015 -0.001047821 -0.000737715 3 6 -0.002599379 -0.001218758 -0.000192708 4 1 -0.000140950 -0.000004778 -0.000082816 5 6 0.002225678 0.002982659 -0.001699685 6 1 -0.000202783 0.000391272 0.000132979 7 6 -0.000718641 -0.000196294 -0.000905140 8 1 0.000288448 0.000070492 0.000111318 9 6 -0.001293222 -0.002520764 0.001063005 10 1 0.000106409 -0.000430608 -0.000497339 11 1 0.000211232 -0.000277024 0.000472277 12 6 -0.000876649 -0.000744368 -0.002378996 13 1 -0.000074898 -0.000786872 0.001834718 14 1 -0.001404493 0.000755843 -0.000031952 15 6 0.000138179 0.001006128 -0.000289276 16 1 -0.000290229 -0.000172245 -0.000100538 17 6 -0.000921520 -0.001962730 -0.000970749 18 1 0.000468583 0.000131448 0.000148776 19 6 -0.000399131 0.001160592 0.000190428 20 6 -0.000133536 -0.000338324 -0.000137277 21 8 0.000232726 0.000247801 -0.000284912 22 8 0.000029451 -0.000138149 -0.000108157 23 8 -0.000018229 -0.000087775 0.000526276 ------------------------------------------------------------------- Cartesian Forces: Max 0.003937486 RMS 0.001212354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003756490 RMS 0.000618510 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 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01386 0.00354 0.00582 0.00727 0.00852 Eigenvalues --- 0.01083 0.01356 0.01537 0.02170 0.02284 Eigenvalues --- 0.02482 0.02956 0.03108 0.03309 0.03411 Eigenvalues --- 0.03576 0.03595 0.03775 0.03816 0.04058 Eigenvalues --- 0.04286 0.04464 0.04547 0.05754 0.06161 Eigenvalues --- 0.06940 0.07061 0.07577 0.08016 0.08409 Eigenvalues --- 0.09396 0.09799 0.10112 0.11232 0.13040 Eigenvalues --- 0.14514 0.16128 0.17230 0.18371 0.23001 Eigenvalues --- 0.29221 0.30865 0.31027 0.31923 0.32235 Eigenvalues --- 0.32379 0.32980 0.34057 0.34147 0.35214 Eigenvalues --- 0.35804 0.35888 0.36438 0.37647 0.40681 Eigenvalues --- 0.41407 0.42933 0.45168 0.54269 0.59876 Eigenvalues --- 0.71429 1.18923 1.19917 Eigenvectors required to have negative eigenvalues: R4 D67 D23 D31 D4 1 -0.62729 -0.14340 0.13529 -0.13243 0.13212 D43 D45 D46 D74 D24 1 0.13008 0.12924 0.12681 0.12500 0.12473 RFO step: Lambda0=2.071131998D-05 Lambda=-1.35722354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04191198 RMS(Int)= 0.00108620 Iteration 2 RMS(Cart)= 0.00122996 RMS(Int)= 0.00030873 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00030873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08353 -0.00024 0.00000 -0.00021 -0.00021 2.08332 R2 2.57947 0.00200 0.00000 0.00688 0.00702 2.58649 R3 2.80144 -0.00376 0.00000 -0.00918 -0.00923 2.79221 R4 6.47304 -0.00054 0.00000 -0.07381 -0.07397 6.39906 R5 2.08447 0.00015 0.00000 0.00077 0.00077 2.08524 R6 2.65298 0.00221 0.00000 0.00342 0.00346 2.65644 R7 2.08279 0.00015 0.00000 -0.00041 -0.00041 2.08238 R8 2.71517 -0.00123 0.00000 0.00233 0.00224 2.71741 R9 2.13090 0.00006 0.00000 -0.00020 -0.00020 2.13070 R10 2.86849 0.00220 0.00000 0.00462 0.00475 2.87324 R11 3.07581 0.00023 0.00000 0.00128 0.00143 3.07724 R12 2.12175 -0.00021 0.00000 -0.00013 -0.00013 2.12162 R13 2.12468 -0.00002 0.00000 0.00035 0.00035 2.12503 R14 2.87154 -0.00146 0.00000 -0.00309 -0.00300 2.86854 R15 2.13479 -0.00023 0.00000 -0.00066 -0.00066 2.13413 R16 2.12121 -0.00001 0.00000 0.00199 0.00199 2.12320 R17 2.11433 0.00003 0.00000 -0.00155 -0.00155 2.11278 R18 2.71576 0.00154 0.00000 -0.00231 -0.00253 2.71323 R19 2.89225 0.00018 0.00000 -0.00002 -0.00010 2.89216 R20 2.04705 -0.00041 0.00000 -0.00008 -0.00008 2.04697 R21 2.71914 -0.00005 0.00000 0.00091 0.00089 2.72002 R22 2.31082 0.00018 0.00000 -0.00033 -0.00033 2.31049 R23 2.61289 0.00048 0.00000 0.00255 0.00267 2.61556 R24 2.31487 0.00011 0.00000 0.00049 0.00049 2.31536 R25 2.71213 0.00056 0.00000 -0.00017 -0.00001 2.71212 A1 2.10468 0.00003 0.00000 0.00660 0.00531 2.10999 A2 2.05015 -0.00112 0.00000 -0.01197 -0.01005 2.04011 A3 2.32821 -0.00089 0.00000 -0.09116 -0.09133 2.23688 A4 2.12803 0.00109 0.00000 0.00626 0.00500 2.13303 A5 1.31829 -0.00019 0.00000 0.00831 0.00827 1.32656 A6 1.15620 0.00139 0.00000 0.04034 0.04046 1.19666 A7 2.09885 0.00028 0.00000 -0.00413 -0.00410 2.09474 A8 2.11631 -0.00047 0.00000 0.00635 0.00627 2.12259 A9 2.06801 0.00019 0.00000 -0.00224 -0.00221 2.06580 A10 2.08375 0.00071 0.00000 0.00573 0.00569 2.08943 A11 2.12350 -0.00100 0.00000 -0.01162 -0.01214 2.11137 A12 2.07410 0.00031 0.00000 0.00381 0.00377 2.07786 A13 1.95960 -0.00017 0.00000 0.00446 0.00451 1.96411 A14 1.98643 -0.00016 0.00000 -0.00189 -0.00213 1.98431 A15 1.86345 -0.00040 0.00000 -0.01494 -0.01486 1.84859 A16 1.90742 0.00020 0.00000 -0.00734 -0.00724 1.90018 A17 1.77946 -0.00019 0.00000 0.00049 0.00053 1.77999 A18 1.95685 0.00072 0.00000 0.02007 0.02010 1.97695 A19 1.92469 -0.00001 0.00000 -0.00303 -0.00275 1.92193 A20 1.87554 -0.00018 0.00000 -0.00770 -0.00757 1.86797 A21 1.97733 0.00079 0.00000 0.01372 0.01301 1.99034 A22 1.86715 0.00021 0.00000 0.00186 0.00173 1.86888 A23 1.90873 -0.00070 0.00000 -0.00325 -0.00309 1.90565 A24 1.90688 -0.00013 0.00000 -0.00224 -0.00196 1.90492 A25 1.97057 -0.00023 0.00000 0.00773 0.00705 1.97762 A26 1.86775 0.00036 0.00000 -0.00003 0.00006 1.86781 A27 1.93444 -0.00031 0.00000 -0.00622 -0.00595 1.92849 A28 1.90828 0.00020 0.00000 0.00209 0.00218 1.91046 A29 1.91887 0.00016 0.00000 0.00114 0.00144 1.92031 A30 1.85979 -0.00017 0.00000 -0.00539 -0.00550 1.85429 A31 1.80330 -0.00003 0.00000 -0.00071 -0.00058 1.80272 A32 1.99376 -0.00029 0.00000 0.00534 0.00506 1.99882 A33 1.88200 0.00010 0.00000 -0.01478 -0.01452 1.86748 A34 2.03222 0.00021 0.00000 0.00011 0.00028 2.03250 A35 1.95020 -0.00016 0.00000 0.00889 0.00890 1.95910 A36 1.80173 0.00015 0.00000 0.00014 -0.00014 1.80159 A37 1.57217 -0.00013 0.00000 0.00658 0.00608 1.57825 A38 1.26331 0.00054 0.00000 -0.00184 -0.00171 1.26160 A39 1.95828 -0.00040 0.00000 -0.02637 -0.02599 1.93228 A40 2.20644 0.00045 0.00000 0.00218 0.00232 2.20876 A41 1.91433 -0.00025 0.00000 -0.00099 -0.00130 1.91303 A42 2.16203 -0.00020 0.00000 -0.00056 -0.00065 2.16138 A43 2.30057 0.00011 0.00000 0.00109 0.00125 2.30182 A44 1.92226 -0.00027 0.00000 -0.00164 -0.00196 1.92031 A45 2.06033 0.00015 0.00000 0.00056 0.00072 2.06105 A46 2.39599 -0.00015 0.00000 -0.00039 -0.00027 2.39572 A47 1.90100 0.00004 0.00000 -0.00058 -0.00081 1.90019 A48 1.98606 0.00011 0.00000 0.00102 0.00113 1.98719 A49 1.88281 0.00032 0.00000 -0.00051 -0.00065 1.88216 D1 -0.03574 0.00063 0.00000 0.07751 0.07780 0.04206 D2 3.11170 0.00070 0.00000 0.08295 0.08330 -3.08818 D3 3.13357 0.00037 0.00000 0.03854 0.03859 -3.11102 D4 -0.00217 0.00044 0.00000 0.04398 0.04409 0.04192 D5 2.27159 -0.00051 0.00000 -0.02383 -0.02398 2.24761 D6 -0.86415 -0.00044 0.00000 -0.01839 -0.01847 -0.88263 D7 -2.75463 -0.00069 0.00000 -0.12230 -0.12223 -2.87686 D8 1.42814 -0.00104 0.00000 -0.12952 -0.12926 1.29888 D9 -0.59308 -0.00088 0.00000 -0.11982 -0.11967 -0.71274 D10 0.36007 -0.00042 0.00000 -0.08422 -0.08428 0.27579 D11 -1.74035 -0.00077 0.00000 -0.09144 -0.09131 -1.83166 D12 2.52162 -0.00062 0.00000 -0.08174 -0.08172 2.43990 D13 1.29255 -0.00029 0.00000 -0.03317 -0.03365 1.25890 D14 -0.80787 -0.00064 0.00000 -0.04040 -0.04068 -0.84855 D15 -2.82908 -0.00048 0.00000 -0.03070 -0.03109 -2.86017 D16 -3.13801 0.00045 0.00000 -0.03795 -0.03683 3.10835 D17 0.90248 0.00005 0.00000 -0.03809 -0.03731 0.86517 D18 -1.19428 0.00006 0.00000 -0.04039 -0.03977 -1.23405 D19 1.07450 0.00078 0.00000 -0.03466 -0.03435 1.04014 D20 -1.16820 0.00038 0.00000 -0.03480 -0.03483 -1.20303 D21 3.01823 0.00039 0.00000 -0.03710 -0.03730 2.98093 D22 -1.28618 0.00025 0.00000 -0.00312 -0.00329 -1.28946 D23 2.75431 -0.00015 0.00000 -0.00326 -0.00376 2.75054 D24 0.65755 -0.00014 0.00000 -0.00556 -0.00623 0.65132 D25 3.10435 0.00029 0.00000 -0.01263 -0.01265 3.09170 D26 0.02867 -0.00002 0.00000 0.02440 0.02445 0.05312 D27 -0.03149 0.00036 0.00000 -0.00729 -0.00723 -0.03872 D28 -3.10717 0.00005 0.00000 0.02974 0.02987 -3.07730 D29 -2.59137 0.00014 0.00000 -0.03381 -0.03379 -2.62516 D30 -0.41290 0.00014 0.00000 -0.04164 -0.04163 -0.45452 D31 1.75571 0.00067 0.00000 -0.02825 -0.02832 1.72738 D32 0.61578 -0.00019 0.00000 0.00294 0.00299 0.61878 D33 2.79426 -0.00019 0.00000 -0.00488 -0.00484 2.78941 D34 -1.32032 0.00034 0.00000 0.00850 0.00846 -1.31186 D35 2.89878 0.00007 0.00000 0.00519 0.00515 2.90393 D36 -1.35515 0.00022 0.00000 0.00142 0.00149 -1.35365 D37 0.75295 0.00042 0.00000 0.00185 0.00187 0.75482 D38 -1.17827 -0.00012 0.00000 0.00378 0.00373 -1.17455 D39 0.85099 0.00003 0.00000 0.00000 0.00007 0.85106 D40 2.95908 0.00023 0.00000 0.00043 0.00045 2.95953 D41 0.78139 0.00016 0.00000 0.01103 0.01106 0.79245 D42 2.81065 0.00031 0.00000 0.00725 0.00741 2.81806 D43 -1.36443 0.00051 0.00000 0.00768 0.00778 -1.35665 D44 1.15552 -0.00063 0.00000 -0.04347 -0.04335 1.11217 D45 -1.06923 -0.00069 0.00000 -0.04652 -0.04654 -1.11577 D46 -3.06079 -0.00078 0.00000 -0.04024 -0.03991 -3.10070 D47 -0.90286 -0.00019 0.00000 -0.04271 -0.04273 -0.94559 D48 -3.12762 -0.00025 0.00000 -0.04576 -0.04592 3.10964 D49 1.16401 -0.00034 0.00000 -0.03948 -0.03929 1.12472 D50 -2.94100 -0.00064 0.00000 -0.04331 -0.04357 -2.98457 D51 1.11743 -0.00070 0.00000 -0.04635 -0.04676 1.07067 D52 -0.87413 -0.00079 0.00000 -0.04007 -0.04012 -0.91425 D53 -0.72093 0.00005 0.00000 0.05851 0.05871 -0.66222 D54 1.35613 0.00050 0.00000 0.06480 0.06480 1.42094 D55 -2.89104 0.00050 0.00000 0.06015 0.06025 -2.83079 D56 -2.87554 0.00002 0.00000 0.05520 0.05540 -2.82015 D57 -0.79848 0.00047 0.00000 0.06149 0.06149 -0.73699 D58 1.23753 0.00048 0.00000 0.05684 0.05693 1.29446 D59 1.36935 0.00025 0.00000 0.05609 0.05618 1.42553 D60 -2.83677 0.00069 0.00000 0.06238 0.06227 -2.77450 D61 -0.80076 0.00070 0.00000 0.05773 0.05772 -0.74304 D62 0.01382 -0.00056 0.00000 0.03614 0.03637 0.05019 D63 1.20010 -0.00011 0.00000 0.03838 0.03834 1.23844 D64 -1.97045 -0.00004 0.00000 0.06204 0.06210 -1.90835 D65 -2.08753 -0.00045 0.00000 0.03254 0.03268 -2.05485 D66 -0.90125 0.00001 0.00000 0.03478 0.03464 -0.86660 D67 2.21138 0.00007 0.00000 0.05843 0.05841 2.26979 D68 2.05227 -0.00049 0.00000 0.02109 0.02131 2.07358 D69 -3.04463 -0.00003 0.00000 0.02333 0.02328 -3.02136 D70 0.06799 0.00003 0.00000 0.04699 0.04704 0.11504 D71 -1.07020 -0.00026 0.00000 -0.04693 -0.04714 -1.11734 D72 2.06450 -0.00024 0.00000 -0.04402 -0.04428 2.02022 D73 0.89996 -0.00032 0.00000 -0.05158 -0.05158 0.84838 D74 -2.24853 -0.00030 0.00000 -0.04867 -0.04871 -2.29724 D75 3.09702 -0.00006 0.00000 -0.04621 -0.04613 3.05089 D76 -0.05147 -0.00004 0.00000 -0.04329 -0.04326 -0.09473 D77 1.33943 0.00033 0.00000 -0.02842 -0.02808 1.31135 D78 -1.78247 0.00044 0.00000 -0.03254 -0.03213 -1.81460 D79 3.05833 -0.00011 0.00000 -0.03239 -0.03254 3.02579 D80 -0.06357 0.00000 0.00000 -0.03651 -0.03658 -0.10015 D81 -0.11133 -0.00003 0.00000 -0.00941 -0.00950 -0.12083 D82 3.04995 0.00008 0.00000 -0.01353 -0.01354 3.03642 D83 0.01481 0.00004 0.00000 0.02256 0.02245 0.03725 D84 -3.13261 0.00006 0.00000 0.02503 0.02487 -3.10774 D85 0.02865 -0.00001 0.00000 0.00748 0.00757 0.03621 D86 -3.09835 0.00008 0.00000 0.00444 0.00458 -3.09377 Item Value Threshold Converged? Maximum Force 0.003756 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.201385 0.001800 NO RMS Displacement 0.041894 0.001200 NO Predicted change in Energy=-8.086420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215783 -1.436635 0.568190 2 1 0 -2.596195 -2.451484 0.770078 3 6 0 -2.689373 -0.705743 -0.487687 4 1 0 -3.490541 -1.114536 -1.126942 5 6 0 -2.170577 0.563621 -0.796936 6 1 0 -2.542051 1.104706 -1.682105 7 6 0 -1.072971 1.116447 -0.050301 8 1 0 -1.100140 2.242995 -0.012236 9 6 0 -0.966534 0.578857 1.367956 10 1 0 0.030009 0.848296 1.809300 11 1 0 -1.751136 1.103937 1.978883 12 6 0 -1.171538 -0.921196 1.477643 13 1 0 -0.210888 -1.452598 1.212779 14 1 0 -1.402726 -1.201199 2.540901 15 6 0 0.259537 0.840338 -0.944670 16 1 0 0.074979 1.437276 -1.871821 17 6 0 0.575717 -0.547867 -1.130113 18 1 0 0.030653 -1.257730 -1.740311 19 6 0 1.452796 1.367274 -0.144178 20 6 0 1.756825 -0.879048 -0.377050 21 8 0 1.757151 2.493614 0.221367 22 8 0 2.392302 -1.888654 -0.097647 23 8 0 2.294085 0.322144 0.195900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102447 0.000000 3 C 1.368710 2.153663 0.000000 4 H 2.145280 2.487160 1.103462 0.000000 5 C 2.422114 3.424549 1.405727 2.160422 0.000000 6 H 3.410087 4.320025 2.173951 2.476465 1.101948 7 C 2.864748 3.965270 2.474760 3.461371 1.437992 8 H 3.888602 4.988820 3.383307 4.269614 2.140534 9 C 2.502490 3.492308 2.839328 3.932265 2.477238 10 H 3.435819 4.343441 3.884099 4.986833 3.422877 11 H 2.942865 3.849201 3.199874 4.194437 2.858853 12 C 1.477576 2.207278 2.492542 3.492709 2.894213 13 H 2.106029 2.623633 3.097139 4.042859 3.456078 14 H 2.146644 2.474550 3.327655 4.221322 3.852966 15 C 3.687893 4.683124 3.360843 4.232947 2.450275 16 H 4.411418 5.407148 3.761648 4.447418 2.638403 17 C 3.386239 4.158787 3.331434 4.105555 2.981366 18 H 3.226090 3.824582 3.045044 3.577085 3.008769 19 C 4.672028 5.640310 4.644670 5.617988 3.768392 20 C 4.121407 4.768358 4.450949 5.305907 4.205007 21 O 5.599228 6.611104 5.523605 6.509605 4.493202 22 O 4.677831 5.094587 5.232096 6.022171 5.227095 23 O 4.854979 5.651330 5.134072 6.105397 4.580092 6 7 8 9 10 6 H 0.000000 7 C 2.195705 0.000000 8 H 2.482593 1.127518 0.000000 9 C 3.472988 1.520455 2.166134 0.000000 10 H 4.344094 2.178666 2.557424 1.122711 0.000000 11 H 3.745448 2.139544 2.384492 1.124518 1.807370 12 C 3.995822 2.548788 3.498134 1.517965 2.164444 13 H 4.511594 2.989741 3.993599 2.172990 2.389138 14 H 4.944598 3.492070 4.297969 2.175928 2.605456 15 C 2.909054 1.628407 2.164625 2.630563 2.763531 16 H 2.644889 2.176845 2.342679 3.509670 3.728214 17 C 3.571578 2.579555 3.441955 3.144581 3.299579 18 H 3.493322 3.116222 4.064482 3.745498 4.127359 19 C 4.288702 2.539926 2.702181 2.959950 2.471788 20 C 4.911088 3.478003 4.247645 3.547846 3.278069 21 O 4.902592 3.159111 2.877759 3.521281 2.865593 22 O 5.984860 4.587046 5.410635 4.417961 4.087514 23 O 5.246668 3.468227 3.905606 3.474371 2.829477 11 12 13 14 15 11 H 0.000000 12 C 2.165257 0.000000 13 H 3.081419 1.129331 0.000000 14 H 2.398105 1.123552 1.802106 0.000000 15 C 3.558012 3.319424 3.183306 4.368088 0.000000 16 H 4.274778 4.281951 4.236490 5.349512 1.118037 17 C 4.220018 3.161118 2.631811 4.221069 1.435782 18 H 4.752330 3.451629 2.969353 4.515147 2.255509 19 C 3.852520 3.841162 3.544129 4.686225 1.530463 20 C 4.667808 3.466550 2.593917 4.312885 2.349543 21 O 4.162708 4.670801 4.519808 5.386716 2.517105 22 O 5.516851 4.014781 2.946855 4.672982 3.565604 23 O 4.489325 3.898628 3.233982 4.635301 2.389313 16 17 18 19 20 16 H 0.000000 17 C 2.177536 0.000000 18 H 2.698577 1.083210 0.000000 19 C 2.210889 2.325747 3.385377 0.000000 20 C 3.229289 1.439375 2.231939 2.278733 0.000000 21 O 2.885653 3.531698 4.571823 1.222660 3.425340 22 O 4.424872 2.482675 2.945131 3.389086 1.225235 23 O 3.231629 2.338379 3.371653 1.384094 1.435194 21 22 23 21 O 0.000000 22 O 4.439534 0.000000 23 O 2.237013 2.232363 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.518290 -1.042619 0.331754 2 1 0 -3.108788 -1.966786 0.444084 3 6 0 -2.763464 -0.172557 -0.695986 4 1 0 -3.586938 -0.371384 -1.403084 5 6 0 -1.979144 0.977656 -0.890723 6 1 0 -2.174225 1.631794 -1.755787 7 6 0 -0.843936 1.250131 -0.051151 8 1 0 -0.644855 2.354206 0.061469 9 6 0 -0.942216 0.624594 1.331177 10 1 0 0.056966 0.657931 1.842064 11 1 0 -1.642725 1.265592 1.933628 12 6 0 -1.453514 -0.804665 1.328177 13 1 0 -0.605066 -1.507270 1.079437 14 1 0 -1.806130 -1.089310 2.356286 15 6 0 0.460998 0.755047 -0.890047 16 1 0 0.462622 1.427528 -1.783228 17 6 0 0.501019 -0.656102 -1.151822 18 1 0 -0.135108 -1.203475 -1.836709 19 6 0 1.680875 0.979528 0.006517 20 6 0 1.538371 -1.264828 -0.361156 21 8 0 2.182266 1.996936 0.463011 22 8 0 1.936417 -2.397643 -0.117249 23 8 0 2.268823 -0.233785 0.319413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2828830 0.7257097 0.5903648 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 461.7136957759 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999826 -0.016479 0.000334 0.008693 Ang= -2.14 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) = -0.340070998839E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002701658 0.004058533 -0.002703352 2 1 0.000134765 -0.000072331 -0.000273769 3 6 -0.002603142 -0.000880736 0.001617653 4 1 0.000445040 -0.000168308 -0.000202408 5 6 0.002396084 -0.001329838 0.001128409 6 1 -0.000660568 0.000310975 0.000743090 7 6 -0.003783824 -0.000923829 -0.000197596 8 1 0.000365926 0.000088046 -0.000275350 9 6 -0.000291668 -0.000635732 -0.000499334 10 1 0.000352559 -0.000094327 -0.000887058 11 1 0.000287747 -0.000302554 0.000637252 12 6 0.000921708 -0.000101893 -0.001733725 13 1 0.000777960 -0.000746099 0.001224129 14 1 -0.001221466 0.001078143 -0.000028181 15 6 0.001642753 0.002400538 0.000168987 16 1 0.000430184 0.000218768 -0.000221049 17 6 -0.003010754 -0.003788289 0.001687371 18 1 0.000602661 0.000224613 -0.000158574 19 6 0.000357139 0.000434317 0.000702868 20 6 0.001080824 -0.000163590 -0.000910113 21 8 -0.000093342 -0.000276484 -0.000086170 22 8 -0.000331150 0.000353290 -0.000077551 23 8 -0.000501094 0.000316788 0.000344471 ------------------------------------------------------------------- Cartesian Forces: Max 0.004058533 RMS 0.001304614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002020998 RMS 0.000514032 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 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01379 0.00235 0.00522 0.00728 0.00861 Eigenvalues --- 0.01126 0.01349 0.01528 0.02181 0.02279 Eigenvalues --- 0.02478 0.02948 0.03093 0.03308 0.03423 Eigenvalues --- 0.03569 0.03597 0.03759 0.03824 0.04047 Eigenvalues --- 0.04294 0.04455 0.04546 0.05766 0.06157 Eigenvalues --- 0.06941 0.07051 0.07577 0.08080 0.08389 Eigenvalues --- 0.09406 0.09787 0.10089 0.11417 0.13168 Eigenvalues --- 0.14593 0.16177 0.17311 0.18391 0.23007 Eigenvalues --- 0.29244 0.30877 0.31108 0.31924 0.32236 Eigenvalues --- 0.32379 0.33005 0.34068 0.34160 0.35277 Eigenvalues --- 0.35829 0.35893 0.36441 0.37690 0.40769 Eigenvalues --- 0.41517 0.42952 0.45219 0.54357 0.59889 Eigenvalues --- 0.71614 1.18922 1.19917 Eigenvectors required to have negative eigenvalues: R4 D10 D4 D31 D3 1 0.67653 0.16122 -0.15762 0.15202 -0.14712 D12 D11 D43 D23 A3 1 0.14214 0.14027 -0.12459 -0.12438 0.11976 RFO step: Lambda0=3.566843206D-04 Lambda=-7.86176106D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04242328 RMS(Int)= 0.00079143 Iteration 2 RMS(Cart)= 0.00099799 RMS(Int)= 0.00016471 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00016471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08332 -0.00003 0.00000 0.00085 0.00085 2.08418 R2 2.58649 -0.00202 0.00000 -0.00183 -0.00192 2.58456 R3 2.79221 -0.00052 0.00000 0.00067 0.00089 2.79310 R4 6.39906 -0.00195 0.00000 0.07102 0.07098 6.47004 R5 2.08524 -0.00014 0.00000 -0.00055 -0.00055 2.08469 R6 2.65644 -0.00044 0.00000 0.00095 0.00090 2.65734 R7 2.08238 -0.00022 0.00000 0.00023 0.00023 2.08262 R8 2.71741 -0.00123 0.00000 -0.01201 -0.01197 2.70544 R9 2.13070 0.00007 0.00000 0.00045 0.00045 2.13115 R10 2.87324 -0.00124 0.00000 -0.00887 -0.00899 2.86426 R11 3.07724 0.00098 0.00000 0.03021 0.03024 3.10748 R12 2.12162 -0.00006 0.00000 0.00206 0.00206 2.12368 R13 2.12503 0.00000 0.00000 0.00036 0.00036 2.12540 R14 2.86854 -0.00166 0.00000 0.00127 0.00131 2.86985 R15 2.13413 0.00073 0.00000 0.00177 0.00177 2.13589 R16 2.12320 -0.00004 0.00000 0.00254 0.00254 2.12575 R17 2.11278 0.00023 0.00000 -0.00336 -0.00336 2.10942 R18 2.71323 0.00163 0.00000 -0.01041 -0.01035 2.70288 R19 2.89216 0.00020 0.00000 -0.00015 -0.00012 2.89203 R20 2.04697 -0.00036 0.00000 -0.00128 -0.00128 2.04569 R21 2.72002 -0.00003 0.00000 0.00112 0.00110 2.72113 R22 2.31049 -0.00030 0.00000 -0.00055 -0.00055 2.30995 R23 2.61556 0.00005 0.00000 -0.00045 -0.00046 2.61509 R24 2.31536 -0.00048 0.00000 -0.00058 -0.00058 2.31478 R25 2.71212 0.00063 0.00000 0.00088 0.00084 2.71296 A1 2.10999 -0.00076 0.00000 -0.01284 -0.01286 2.09713 A2 2.04011 -0.00026 0.00000 0.01351 0.01338 2.05349 A3 2.23688 -0.00034 0.00000 -0.01504 -0.01475 2.22212 A4 2.13303 0.00102 0.00000 -0.00091 -0.00103 2.13200 A5 1.32656 0.00148 0.00000 0.00999 0.00984 1.33640 A6 1.19666 -0.00048 0.00000 -0.01591 -0.01600 1.18067 A7 2.09474 0.00054 0.00000 0.00205 0.00189 2.09664 A8 2.12259 -0.00112 0.00000 0.00241 0.00219 2.12477 A9 2.06580 0.00057 0.00000 -0.00480 -0.00495 2.06085 A10 2.08943 -0.00040 0.00000 -0.00157 -0.00169 2.08774 A11 2.11137 0.00066 0.00000 0.00033 0.00035 2.11172 A12 2.07786 -0.00022 0.00000 0.00305 0.00296 2.08082 A13 1.96411 0.00005 0.00000 0.00709 0.00702 1.97113 A14 1.98431 -0.00023 0.00000 0.01287 0.01281 1.99711 A15 1.84859 0.00112 0.00000 0.00836 0.00834 1.85693 A16 1.90018 0.00025 0.00000 0.00302 0.00280 1.90298 A17 1.77999 -0.00021 0.00000 -0.01845 -0.01842 1.76157 A18 1.97695 -0.00098 0.00000 -0.01646 -0.01650 1.96045 A19 1.92193 -0.00030 0.00000 -0.01248 -0.01226 1.90968 A20 1.86797 0.00020 0.00000 0.00980 0.01002 1.87800 A21 1.99034 0.00021 0.00000 0.00908 0.00836 1.99871 A22 1.86888 0.00013 0.00000 -0.00168 -0.00176 1.86712 A23 1.90565 0.00019 0.00000 0.00080 0.00102 1.90666 A24 1.90492 -0.00044 0.00000 -0.00599 -0.00585 1.89907 A25 1.97762 -0.00050 0.00000 0.00749 0.00735 1.98497 A26 1.86781 0.00042 0.00000 0.01347 0.01344 1.88126 A27 1.92849 0.00016 0.00000 -0.01438 -0.01436 1.91413 A28 1.91046 0.00050 0.00000 0.00207 0.00182 1.91228 A29 1.92031 -0.00047 0.00000 -0.00840 -0.00828 1.91203 A30 1.85429 -0.00004 0.00000 0.00010 0.00016 1.85445 A31 1.80272 0.00032 0.00000 -0.00188 -0.00183 1.80089 A32 1.99882 -0.00068 0.00000 -0.00578 -0.00625 1.99257 A33 1.86748 0.00017 0.00000 -0.02219 -0.02180 1.84568 A34 2.03250 0.00005 0.00000 0.01052 0.01068 2.04318 A35 1.95910 -0.00005 0.00000 0.01515 0.01499 1.97408 A36 1.80159 0.00019 0.00000 0.00187 0.00154 1.80313 A37 1.57825 -0.00014 0.00000 -0.00426 -0.00455 1.57370 A38 1.26160 0.00038 0.00000 0.00402 0.00440 1.26600 A39 1.93228 0.00019 0.00000 -0.01319 -0.01340 1.91888 A40 2.20876 0.00009 0.00000 0.01025 0.01020 2.21897 A41 1.91303 -0.00025 0.00000 -0.00055 -0.00052 1.91251 A42 2.16138 0.00017 0.00000 -0.00962 -0.00974 2.15164 A43 2.30182 0.00015 0.00000 0.00029 0.00031 2.30213 A44 1.92031 -0.00034 0.00000 -0.00245 -0.00248 1.91783 A45 2.06105 0.00018 0.00000 0.00215 0.00216 2.06321 A46 2.39572 -0.00001 0.00000 0.00054 0.00058 2.39630 A47 1.90019 -0.00013 0.00000 -0.00098 -0.00106 1.89913 A48 1.98719 0.00013 0.00000 0.00046 0.00050 1.98769 A49 1.88216 0.00058 0.00000 -0.00119 -0.00132 1.88085 D1 0.04206 -0.00037 0.00000 -0.01194 -0.01213 0.02993 D2 -3.08818 -0.00016 0.00000 0.02367 0.02361 -3.06457 D3 -3.11102 -0.00008 0.00000 -0.03778 -0.03783 3.13434 D4 0.04192 0.00013 0.00000 -0.00217 -0.00209 0.03983 D5 2.24761 -0.00005 0.00000 -0.02567 -0.02556 2.22206 D6 -0.88263 0.00017 0.00000 0.00994 0.01018 -0.87245 D7 -2.87686 0.00023 0.00000 -0.05055 -0.05078 -2.92764 D8 1.29888 -0.00038 0.00000 -0.06693 -0.06711 1.23177 D9 -0.71274 -0.00064 0.00000 -0.06716 -0.06726 -0.78001 D10 0.27579 -0.00005 0.00000 -0.02552 -0.02554 0.25025 D11 -1.83166 -0.00066 0.00000 -0.04190 -0.04186 -1.87352 D12 2.43990 -0.00092 0.00000 -0.04213 -0.04202 2.39788 D13 1.25890 0.00075 0.00000 -0.02613 -0.02635 1.23255 D14 -0.84855 0.00014 0.00000 -0.04251 -0.04267 -0.89122 D15 -2.86017 -0.00012 0.00000 -0.04273 -0.04283 -2.90300 D16 3.10835 0.00017 0.00000 -0.05292 -0.05295 3.05540 D17 0.86517 0.00012 0.00000 -0.06470 -0.06469 0.80048 D18 -1.23405 -0.00013 0.00000 -0.05729 -0.05731 -1.29136 D19 1.04014 0.00007 0.00000 -0.04192 -0.04191 0.99823 D20 -1.20303 0.00001 0.00000 -0.05370 -0.05365 -1.25668 D21 2.98093 -0.00024 0.00000 -0.04629 -0.04627 2.93466 D22 -1.28946 -0.00044 0.00000 -0.04436 -0.04432 -1.33379 D23 2.75054 -0.00050 0.00000 -0.05615 -0.05606 2.69448 D24 0.65132 -0.00074 0.00000 -0.04874 -0.04868 0.60264 D25 3.09170 0.00022 0.00000 0.02745 0.02736 3.11906 D26 0.05312 -0.00023 0.00000 0.00683 0.00682 0.05994 D27 -0.03872 0.00043 0.00000 0.06245 0.06234 0.02362 D28 -3.07730 -0.00002 0.00000 0.04183 0.04180 -3.03549 D29 -2.62516 0.00010 0.00000 -0.00598 -0.00611 -2.63127 D30 -0.45452 0.00029 0.00000 0.01423 0.01416 -0.44037 D31 1.72738 -0.00029 0.00000 0.00786 0.00774 1.73512 D32 0.61878 -0.00034 0.00000 -0.02621 -0.02630 0.59248 D33 2.78941 -0.00015 0.00000 -0.00600 -0.00604 2.78338 D34 -1.31186 -0.00073 0.00000 -0.01237 -0.01245 -1.32432 D35 2.90393 0.00008 0.00000 -0.04318 -0.04334 2.86059 D36 -1.35365 0.00019 0.00000 -0.04620 -0.04629 -1.39994 D37 0.75482 -0.00009 0.00000 -0.04121 -0.04125 0.71357 D38 -1.17455 0.00016 0.00000 -0.02178 -0.02186 -1.19641 D39 0.85106 0.00027 0.00000 -0.02480 -0.02481 0.82625 D40 2.95953 -0.00001 0.00000 -0.01982 -0.01978 2.93976 D41 0.79245 -0.00049 0.00000 -0.05151 -0.05141 0.74104 D42 2.81806 -0.00038 0.00000 -0.05453 -0.05436 2.76370 D43 -1.35665 -0.00066 0.00000 -0.04954 -0.04932 -1.40597 D44 1.11217 0.00030 0.00000 -0.04350 -0.04370 1.06847 D45 -1.11577 0.00044 0.00000 -0.05175 -0.05188 -1.16766 D46 -3.10070 0.00047 0.00000 -0.03691 -0.03703 -3.13773 D47 -0.94559 -0.00010 0.00000 -0.04662 -0.04667 -0.99227 D48 3.10964 0.00004 0.00000 -0.05487 -0.05485 3.05480 D49 1.12472 0.00007 0.00000 -0.04003 -0.04000 1.08472 D50 -2.98457 0.00018 0.00000 -0.03182 -0.03226 -3.01683 D51 1.07067 0.00033 0.00000 -0.04007 -0.04044 1.03023 D52 -0.91425 0.00035 0.00000 -0.02522 -0.02559 -0.93984 D53 -0.66222 0.00002 0.00000 0.04720 0.04723 -0.61499 D54 1.42094 0.00057 0.00000 0.07055 0.07052 1.49145 D55 -2.83079 0.00054 0.00000 0.06705 0.06702 -2.76378 D56 -2.82015 0.00012 0.00000 0.05642 0.05651 -2.76363 D57 -0.73699 0.00067 0.00000 0.07977 0.07980 -0.65719 D58 1.29446 0.00064 0.00000 0.07627 0.07631 1.37077 D59 1.42553 0.00010 0.00000 0.06137 0.06134 1.48687 D60 -2.77450 0.00066 0.00000 0.08472 0.08463 -2.68987 D61 -0.74304 0.00063 0.00000 0.08122 0.08113 -0.66191 D62 0.05019 -0.00029 0.00000 0.03755 0.03700 0.08720 D63 1.23844 0.00006 0.00000 0.03633 0.03597 1.27441 D64 -1.90835 -0.00040 0.00000 0.05344 0.05319 -1.85516 D65 -2.05485 -0.00019 0.00000 0.03639 0.03609 -2.01877 D66 -0.86660 0.00016 0.00000 0.03516 0.03505 -0.83155 D67 2.26979 -0.00030 0.00000 0.05227 0.05227 2.32206 D68 2.07358 -0.00030 0.00000 0.00928 0.00894 2.08252 D69 -3.02136 0.00005 0.00000 0.00805 0.00790 -3.01345 D70 0.11504 -0.00041 0.00000 0.02516 0.02513 0.14016 D71 -1.11734 -0.00035 0.00000 -0.04548 -0.04561 -1.16295 D72 2.02022 -0.00032 0.00000 -0.04760 -0.04780 1.97243 D73 0.84838 0.00011 0.00000 -0.05278 -0.05294 0.79544 D74 -2.29724 0.00013 0.00000 -0.05490 -0.05513 -2.35237 D75 3.05089 0.00026 0.00000 -0.02960 -0.02947 3.02142 D76 -0.09473 0.00029 0.00000 -0.03173 -0.03166 -0.12638 D77 1.31135 0.00025 0.00000 0.00186 0.00214 1.31349 D78 -1.81460 0.00065 0.00000 -0.00070 -0.00038 -1.81498 D79 3.02579 0.00006 0.00000 -0.00873 -0.00878 3.01701 D80 -0.10015 0.00046 0.00000 -0.01129 -0.01130 -0.11145 D81 -0.12083 -0.00038 0.00000 0.00789 0.00771 -0.11311 D82 3.03642 0.00001 0.00000 0.00532 0.00519 3.04161 D83 0.03725 -0.00002 0.00000 0.02554 0.02540 0.06265 D84 -3.10774 0.00000 0.00000 0.02374 0.02355 -3.08419 D85 0.03621 -0.00022 0.00000 -0.00970 -0.00965 0.02656 D86 -3.09377 0.00007 0.00000 -0.01160 -0.01153 -3.10529 Item Value Threshold Converged? Maximum Force 0.002021 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.181908 0.001800 NO RMS Displacement 0.042441 0.001200 NO Predicted change in Energy=-2.672125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244153 -1.437438 0.561827 2 1 0 -2.629344 -2.456989 0.730727 3 6 0 -2.715321 -0.689012 -0.481458 4 1 0 -3.502708 -1.091887 -1.140777 5 6 0 -2.183780 0.577521 -0.782730 6 1 0 -2.575390 1.141568 -1.644738 7 6 0 -1.073161 1.104460 -0.048905 8 1 0 -1.074761 2.231066 0.002008 9 6 0 -0.926611 0.546534 1.352731 10 1 0 0.103205 0.775320 1.740114 11 1 0 -1.654874 1.092055 2.013803 12 6 0 -1.184354 -0.945711 1.467172 13 1 0 -0.236181 -1.512952 1.229043 14 1 0 -1.445886 -1.202085 2.530784 15 6 0 0.261730 0.835889 -0.970867 16 1 0 0.048447 1.413434 -1.901985 17 6 0 0.598804 -0.545585 -1.124762 18 1 0 0.081234 -1.281454 -1.726835 19 6 0 1.438952 1.398882 -0.171298 20 6 0 1.758761 -0.850907 -0.328044 21 8 0 1.735920 2.540144 0.150449 22 8 0 2.392870 -1.848402 -0.006555 23 8 0 2.270205 0.368362 0.231296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102898 0.000000 3 C 1.367693 2.145350 0.000000 4 H 2.145280 2.475641 1.103172 0.000000 5 C 2.423126 3.420137 1.406204 2.157474 0.000000 6 H 3.410267 4.312234 2.173436 2.470266 1.102073 7 C 2.864518 3.964020 2.469886 3.452365 1.431656 8 H 3.890860 4.992556 3.384085 4.271171 2.140081 9 C 2.509500 3.508182 2.844347 3.941863 2.478231 10 H 3.434348 4.351265 3.876047 4.978816 3.410890 11 H 2.975536 3.897639 3.243929 4.258576 2.892245 12 C 1.478046 2.216824 2.491368 3.492497 2.895022 13 H 2.117270 2.620450 3.122631 4.057530 3.494346 14 H 2.137618 2.493103 3.308823 4.209872 3.832866 15 C 3.714380 4.700721 3.380485 4.232752 2.466307 16 H 4.410653 5.392765 3.751878 4.412116 2.633309 17 C 3.423798 4.185362 3.379029 4.137766 3.020121 18 H 3.266456 3.843011 3.118120 3.636488 3.078541 19 C 4.706108 5.677361 4.659773 5.618169 3.764660 20 C 4.142368 4.791239 4.479638 5.329321 4.217911 21 O 5.641930 6.660601 5.535369 6.504010 4.481826 22 O 4.689770 5.112397 5.259595 6.051167 5.237679 23 O 4.873356 5.677819 5.146021 6.110765 4.572743 6 7 8 9 10 6 H 0.000000 7 C 2.191974 0.000000 8 H 2.480053 1.127756 0.000000 9 C 3.472370 1.515699 2.164266 0.000000 10 H 4.332001 2.166278 2.554959 1.123802 0.000000 11 H 3.772893 2.143200 2.383526 1.124711 1.807227 12 C 3.996961 2.552265 3.500090 1.518659 2.166623 13 H 4.558179 3.030600 4.028213 2.175656 2.369086 14 H 4.919702 3.480498 4.280066 2.171433 2.633433 15 C 2.932029 1.644408 2.163148 2.625831 2.716287 16 H 2.650398 2.188007 2.356969 3.506484 3.697982 17 C 3.632130 2.583715 3.432232 3.107666 3.193419 18 H 3.596586 3.136983 4.082036 3.720352 4.031195 19 C 4.283944 2.532267 2.653548 2.940247 2.413824 20 C 4.948586 3.452703 4.199564 3.462524 3.108497 21 O 4.875049 3.160992 2.831518 3.536812 2.882256 22 O 6.025543 4.553522 5.354119 4.313043 3.895810 23 O 5.253299 3.434887 3.835497 3.392491 2.671710 11 12 13 14 15 11 H 0.000000 12 C 2.161639 0.000000 13 H 3.068322 1.130266 0.000000 14 H 2.360937 1.124898 1.804038 0.000000 15 C 3.556296 3.348028 3.256466 4.396685 0.000000 16 H 4.282286 4.293784 4.295123 5.359422 1.116257 17 C 4.196608 3.171416 2.678320 4.239666 1.430305 18 H 4.758149 3.451973 2.981871 4.523904 2.255484 19 C 3.800074 3.881164 3.639479 4.731655 1.530399 20 C 4.572991 3.448726 2.615839 4.308826 2.345123 21 O 4.131166 4.734232 4.634667 5.458403 2.516956 22 O 5.395587 3.972815 2.924233 4.646704 3.560488 23 O 4.371190 3.897199 3.288892 4.643627 2.386996 16 17 18 19 20 16 H 0.000000 17 C 2.178238 0.000000 18 H 2.700773 1.082531 0.000000 19 C 2.220133 2.322906 3.383384 0.000000 20 C 3.244950 1.439959 2.226226 2.277805 0.000000 21 O 2.886092 3.527169 4.568018 1.222371 3.424720 22 O 4.441683 2.483222 2.936742 3.388503 1.224927 23 O 3.252580 2.338327 3.368644 1.383848 1.435637 21 22 23 21 O 0.000000 22 O 4.440222 0.000000 23 O 2.237998 2.232860 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.559810 -1.018396 0.281515 2 1 0 -3.169869 -1.936520 0.317019 3 6 0 -2.789119 -0.078040 -0.684783 4 1 0 -3.603661 -0.221470 -1.414809 5 6 0 -1.973995 1.060077 -0.817717 6 1 0 -2.177682 1.784937 -1.622487 7 6 0 -0.822063 1.242872 0.012510 8 1 0 -0.578518 2.329066 0.193349 9 6 0 -0.888915 0.522881 1.344608 10 1 0 0.140059 0.471371 1.793483 11 1 0 -1.518479 1.146620 2.037120 12 6 0 -1.475702 -0.876156 1.276048 13 1 0 -0.662973 -1.614816 1.008926 14 1 0 -1.852481 -1.176577 2.292504 15 6 0 0.475172 0.777623 -0.884599 16 1 0 0.452322 1.482503 -1.749845 17 6 0 0.508399 -0.620426 -1.184809 18 1 0 -0.120396 -1.153301 -1.886617 19 6 0 1.695822 0.973423 0.017507 20 6 0 1.521087 -1.261422 -0.386642 21 8 0 2.216514 1.978064 0.479857 22 8 0 1.898714 -2.404360 -0.159627 23 8 0 2.253076 -0.254508 0.328460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2894091 0.7253918 0.5883016 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 461.8313037789 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.019048 -0.001411 0.006354 Ang= -2.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.340364355125E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004221863 0.004136748 -0.005550067 2 1 0.000530120 0.000533823 0.001603923 3 6 -0.001079204 -0.003235123 0.000167939 4 1 -0.000936934 0.000167011 0.000774789 5 6 0.001643152 0.000409367 0.001594927 6 1 0.000054218 -0.000096569 0.000177615 7 6 -0.003358143 0.001557557 -0.000980800 8 1 -0.000185640 0.000096807 -0.000493913 9 6 0.000006920 -0.001788533 0.001659292 10 1 -0.000237704 -0.000794261 0.000529697 11 1 0.000125854 0.000165617 -0.000152241 12 6 -0.000618446 -0.000882526 0.000183879 13 1 -0.000604416 -0.000360425 0.000455871 14 1 -0.000269788 0.000758453 -0.000053163 15 6 0.000764699 0.002920300 -0.001009529 16 1 0.000413406 0.000439125 0.000006422 17 6 -0.003301728 -0.005143243 0.001747172 18 1 -0.000136954 0.000215246 -0.000941097 19 6 0.000340451 0.001157318 0.000046798 20 6 0.002469425 -0.000366195 0.000213335 21 8 -0.000035396 -0.000142586 0.000125825 22 8 -0.000419381 0.000445717 -0.000092517 23 8 0.000613626 -0.000193629 -0.000014158 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550067 RMS 0.001580729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003285062 RMS 0.000657843 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 --- -0.01101 0.00056 0.00582 0.00761 0.00924 Eigenvalues --- 0.01126 0.01352 0.01529 0.02181 0.02274 Eigenvalues --- 0.02481 0.02947 0.03079 0.03306 0.03401 Eigenvalues --- 0.03588 0.03604 0.03749 0.03843 0.04041 Eigenvalues --- 0.04305 0.04452 0.04542 0.05749 0.06147 Eigenvalues --- 0.06952 0.07054 0.07576 0.08047 0.08406 Eigenvalues --- 0.09371 0.09791 0.10090 0.11438 0.13229 Eigenvalues --- 0.14630 0.16189 0.17317 0.18394 0.23019 Eigenvalues --- 0.29271 0.30881 0.31100 0.31922 0.32236 Eigenvalues --- 0.32380 0.33024 0.34067 0.34157 0.35319 Eigenvalues --- 0.35858 0.35889 0.36440 0.37711 0.40747 Eigenvalues --- 0.41525 0.42957 0.45230 0.54355 0.59923 Eigenvalues --- 0.71632 1.18921 1.19916 Eigenvectors required to have negative eigenvalues: R4 D10 D11 D12 D4 1 -0.65868 -0.20943 -0.19501 -0.19447 0.16869 D31 A3 D3 D30 D7 1 -0.16177 -0.15342 0.12661 -0.12489 -0.12481 RFO step: Lambda0=5.588101785D-04 Lambda=-6.42060762D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05043954 RMS(Int)= 0.00081893 Iteration 2 RMS(Cart)= 0.00102293 RMS(Int)= 0.00030690 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00030690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08418 -0.00043 0.00000 0.00005 0.00005 2.08423 R2 2.58456 -0.00222 0.00000 -0.00246 -0.00250 2.58207 R3 2.79310 -0.00159 0.00000 -0.00277 -0.00235 2.79075 R4 6.47004 -0.00166 0.00000 0.12821 0.12803 6.59807 R5 2.08469 0.00014 0.00000 -0.00057 -0.00057 2.08412 R6 2.65734 0.00081 0.00000 0.01188 0.01182 2.66916 R7 2.08262 -0.00021 0.00000 0.00065 0.00065 2.08327 R8 2.70544 -0.00100 0.00000 -0.01028 -0.01030 2.69513 R9 2.13115 0.00007 0.00000 -0.00062 -0.00062 2.13053 R10 2.86426 0.00209 0.00000 0.00371 0.00356 2.86781 R11 3.10748 0.00200 0.00000 0.02993 0.03004 3.13752 R12 2.12368 -0.00020 0.00000 -0.00109 -0.00109 2.12258 R13 2.12540 -0.00009 0.00000 -0.00012 -0.00012 2.12528 R14 2.86985 -0.00131 0.00000 -0.00393 -0.00377 2.86608 R15 2.13589 -0.00042 0.00000 -0.00274 -0.00274 2.13315 R16 2.12575 -0.00016 0.00000 -0.00056 -0.00056 2.12519 R17 2.10942 0.00014 0.00000 -0.00325 -0.00325 2.10617 R18 2.70288 0.00329 0.00000 -0.00274 -0.00280 2.70009 R19 2.89203 0.00082 0.00000 -0.00081 -0.00073 2.89130 R20 2.04569 0.00044 0.00000 0.00088 0.00088 2.04657 R21 2.72113 0.00163 0.00000 0.00508 0.00497 2.72610 R22 2.30995 -0.00011 0.00000 -0.00052 -0.00052 2.30943 R23 2.61509 0.00091 0.00000 0.00179 0.00188 2.61698 R24 2.31478 -0.00060 0.00000 -0.00088 -0.00088 2.31390 R25 2.71296 0.00052 0.00000 0.00042 0.00040 2.71336 A1 2.09713 -0.00039 0.00000 0.01543 0.01456 2.11169 A2 2.05349 -0.00147 0.00000 -0.02041 -0.01913 2.03436 A3 2.22212 -0.00044 0.00000 0.04595 0.04554 2.26767 A4 2.13200 0.00189 0.00000 0.00531 0.00485 2.13685 A5 1.33640 0.00104 0.00000 0.00128 0.00115 1.33755 A6 1.18067 0.00115 0.00000 -0.03031 -0.03001 1.15065 A7 2.09664 0.00031 0.00000 0.00387 0.00365 2.10029 A8 2.12477 -0.00124 0.00000 -0.00759 -0.00783 2.11695 A9 2.06085 0.00096 0.00000 0.00530 0.00508 2.06593 A10 2.08774 -0.00028 0.00000 -0.00614 -0.00615 2.08160 A11 2.11172 0.00052 0.00000 0.00685 0.00682 2.11853 A12 2.08082 -0.00024 0.00000 -0.00088 -0.00086 2.07996 A13 1.97113 0.00015 0.00000 0.00235 0.00219 1.97332 A14 1.99711 -0.00065 0.00000 0.01088 0.01071 2.00782 A15 1.85693 0.00001 0.00000 -0.01329 -0.01366 1.84327 A16 1.90298 0.00036 0.00000 0.00572 0.00579 1.90877 A17 1.76157 -0.00018 0.00000 -0.01277 -0.01261 1.74896 A18 1.96045 0.00038 0.00000 0.00386 0.00415 1.96460 A19 1.90968 0.00096 0.00000 0.01062 0.01088 1.92055 A20 1.87800 -0.00038 0.00000 -0.01060 -0.01037 1.86763 A21 1.99871 -0.00016 0.00000 0.00283 0.00207 2.00078 A22 1.86712 -0.00005 0.00000 0.00087 0.00079 1.86791 A23 1.90666 -0.00062 0.00000 -0.00878 -0.00863 1.89803 A24 1.89907 0.00025 0.00000 0.00496 0.00525 1.90432 A25 1.98497 -0.00032 0.00000 0.00224 0.00261 1.98758 A26 1.88126 -0.00018 0.00000 -0.00682 -0.00694 1.87432 A27 1.91413 0.00035 0.00000 0.00348 0.00336 1.91749 A28 1.91228 0.00067 0.00000 0.00646 0.00618 1.91846 A29 1.91203 -0.00047 0.00000 -0.00827 -0.00819 1.90384 A30 1.85445 -0.00002 0.00000 0.00312 0.00319 1.85764 A31 1.80089 0.00011 0.00000 -0.00631 -0.00631 1.79458 A32 1.99257 -0.00083 0.00000 -0.00900 -0.00977 1.98280 A33 1.84568 0.00075 0.00000 -0.01212 -0.01137 1.83430 A34 2.04318 0.00043 0.00000 0.01499 0.01529 2.05846 A35 1.97408 -0.00038 0.00000 0.00508 0.00480 1.97888 A36 1.80313 -0.00007 0.00000 0.00465 0.00442 1.80754 A37 1.57370 -0.00014 0.00000 -0.01280 -0.01338 1.56032 A38 1.26600 -0.00003 0.00000 0.01015 0.01065 1.27665 A39 1.91888 0.00093 0.00000 0.03301 0.03277 1.95165 A40 2.21897 0.00009 0.00000 -0.00389 -0.00408 2.21489 A41 1.91251 -0.00058 0.00000 -0.00416 -0.00386 1.90865 A42 2.15164 0.00050 0.00000 0.00841 0.00779 2.15944 A43 2.30213 0.00008 0.00000 0.00093 0.00090 2.30303 A44 1.91783 0.00002 0.00000 -0.00215 -0.00208 1.91575 A45 2.06321 -0.00010 0.00000 0.00122 0.00118 2.06440 A46 2.39630 -0.00008 0.00000 -0.00209 -0.00200 2.39430 A47 1.89913 0.00003 0.00000 0.00088 0.00070 1.89983 A48 1.98769 0.00005 0.00000 0.00121 0.00129 1.98899 A49 1.88085 0.00066 0.00000 0.00003 0.00004 1.88088 D1 0.02993 -0.00001 0.00000 0.00585 0.00577 0.03570 D2 -3.06457 -0.00063 0.00000 -0.03455 -0.03449 -3.09907 D3 3.13434 0.00115 0.00000 0.01590 0.01592 -3.13293 D4 0.03983 0.00053 0.00000 -0.02451 -0.02434 0.01549 D5 2.22206 -0.00001 0.00000 0.06187 0.06193 2.28399 D6 -0.87245 -0.00063 0.00000 0.02146 0.02167 -0.85078 D7 -2.92764 0.00069 0.00000 0.03682 0.03667 -2.89098 D8 1.23177 0.00018 0.00000 0.03204 0.03210 1.26387 D9 -0.78001 0.00012 0.00000 0.03026 0.03038 -0.74963 D10 0.25025 -0.00046 0.00000 0.02630 0.02628 0.27653 D11 -1.87352 -0.00097 0.00000 0.02152 0.02172 -1.85181 D12 2.39788 -0.00103 0.00000 0.01974 0.01999 2.41787 D13 1.23255 0.00054 0.00000 -0.00787 -0.00863 1.22392 D14 -0.89122 0.00003 0.00000 -0.01265 -0.01319 -0.90441 D15 -2.90300 -0.00003 0.00000 -0.01443 -0.01492 -2.91792 D16 3.05540 0.00078 0.00000 -0.01144 -0.01087 3.04452 D17 0.80048 0.00062 0.00000 -0.00984 -0.00912 0.79136 D18 -1.29136 0.00023 0.00000 -0.01620 -0.01587 -1.30723 D19 0.99823 0.00056 0.00000 -0.03799 -0.03808 0.96015 D20 -1.25668 0.00040 0.00000 -0.03640 -0.03633 -1.29301 D21 2.93466 0.00002 0.00000 -0.04276 -0.04308 2.89158 D22 -1.33379 -0.00024 0.00000 -0.06575 -0.06617 -1.39996 D23 2.69448 -0.00040 0.00000 -0.06415 -0.06442 2.63007 D24 0.60264 -0.00079 0.00000 -0.07051 -0.07116 0.53147 D25 3.11906 0.00014 0.00000 -0.01564 -0.01582 3.10324 D26 0.05994 0.00005 0.00000 -0.01314 -0.01320 0.04674 D27 0.02362 -0.00045 0.00000 -0.05522 -0.05528 -0.03166 D28 -3.03549 -0.00054 0.00000 -0.05273 -0.05266 -3.08815 D29 -2.63127 -0.00012 0.00000 0.02491 0.02467 -2.60660 D30 -0.44037 -0.00003 0.00000 0.04405 0.04390 -0.39647 D31 1.73512 0.00002 0.00000 0.04628 0.04603 1.78115 D32 0.59248 -0.00020 0.00000 0.02764 0.02753 0.62001 D33 2.78338 -0.00012 0.00000 0.04678 0.04676 2.83014 D34 -1.32432 -0.00006 0.00000 0.04902 0.04889 -1.27542 D35 2.86059 -0.00031 0.00000 -0.04186 -0.04201 2.81858 D36 -1.39994 -0.00007 0.00000 -0.04105 -0.04112 -1.44106 D37 0.71357 -0.00013 0.00000 -0.04058 -0.04061 0.67296 D38 -1.19641 -0.00031 0.00000 -0.02535 -0.02548 -1.22189 D39 0.82625 -0.00007 0.00000 -0.02455 -0.02459 0.80166 D40 2.93976 -0.00012 0.00000 -0.02407 -0.02408 2.91568 D41 0.74104 -0.00012 0.00000 -0.03540 -0.03516 0.70589 D42 2.76370 0.00012 0.00000 -0.03460 -0.03427 2.72944 D43 -1.40597 0.00006 0.00000 -0.03412 -0.03375 -1.43973 D44 1.06847 0.00032 0.00000 -0.05891 -0.05904 1.00942 D45 -1.16766 0.00022 0.00000 -0.06741 -0.06743 -1.23509 D46 -3.13773 0.00026 0.00000 -0.06120 -0.06121 3.08425 D47 -0.99227 0.00022 0.00000 -0.05095 -0.05117 -1.04343 D48 3.05480 0.00013 0.00000 -0.05945 -0.05956 2.99524 D49 1.08472 0.00017 0.00000 -0.05324 -0.05333 1.03139 D50 -3.01683 -0.00025 0.00000 -0.05214 -0.05261 -3.06944 D51 1.03023 -0.00035 0.00000 -0.06064 -0.06100 0.96923 D52 -0.93984 -0.00031 0.00000 -0.05443 -0.05478 -0.99462 D53 -0.61499 0.00041 0.00000 0.00792 0.00797 -0.60703 D54 1.49145 0.00044 0.00000 0.00533 0.00529 1.49674 D55 -2.76378 0.00053 0.00000 0.00805 0.00794 -2.75583 D56 -2.76363 -0.00025 0.00000 -0.00125 -0.00109 -2.76472 D57 -0.65719 -0.00022 0.00000 -0.00384 -0.00376 -0.66095 D58 1.37077 -0.00013 0.00000 -0.00111 -0.00111 1.36966 D59 1.48687 0.00000 0.00000 -0.00019 -0.00015 1.48672 D60 -2.68987 0.00003 0.00000 -0.00278 -0.00283 -2.69270 D61 -0.66191 0.00012 0.00000 -0.00006 -0.00017 -0.66208 D62 0.08720 0.00003 0.00000 0.05130 0.05040 0.13760 D63 1.27441 -0.00015 0.00000 0.05513 0.05449 1.32890 D64 -1.85516 -0.00083 0.00000 0.02144 0.02097 -1.83419 D65 -2.01877 0.00023 0.00000 0.05546 0.05511 -1.96366 D66 -0.83155 0.00005 0.00000 0.05930 0.05920 -0.77235 D67 2.32206 -0.00063 0.00000 0.02560 0.02568 2.34774 D68 2.08252 0.00050 0.00000 0.03551 0.03506 2.11757 D69 -3.01345 0.00031 0.00000 0.03935 0.03914 -2.97431 D70 0.14016 -0.00037 0.00000 0.00566 0.00562 0.14579 D71 -1.16295 -0.00031 0.00000 -0.01584 -0.01621 -1.17916 D72 1.97243 -0.00027 0.00000 -0.01397 -0.01444 1.95799 D73 0.79544 0.00007 0.00000 -0.02788 -0.02796 0.76748 D74 -2.35237 0.00011 0.00000 -0.02601 -0.02619 -2.37856 D75 3.02142 0.00033 0.00000 -0.00254 -0.00230 3.01912 D76 -0.12638 0.00037 0.00000 -0.00067 -0.00053 -0.12691 D77 1.31349 0.00019 0.00000 -0.00644 -0.00581 1.30768 D78 -1.81498 0.00027 0.00000 -0.00588 -0.00516 -1.82014 D79 3.01701 0.00017 0.00000 -0.00930 -0.00947 3.00754 D80 -0.11145 0.00024 0.00000 -0.00874 -0.00882 -0.12027 D81 -0.11311 -0.00047 0.00000 -0.04133 -0.04160 -0.15472 D82 3.04161 -0.00040 0.00000 -0.04077 -0.04095 3.00065 D83 0.06265 -0.00022 0.00000 -0.00504 -0.00522 0.05743 D84 -3.08419 -0.00018 0.00000 -0.00346 -0.00372 -3.08791 D85 0.02656 0.00006 0.00000 0.00846 0.00862 0.03518 D86 -3.10529 0.00012 0.00000 0.00890 0.00913 -3.09617 Item Value Threshold Converged? Maximum Force 0.003285 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.194471 0.001800 NO RMS Displacement 0.050542 0.001200 NO Predicted change in Energy=-5.238835D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304385 -1.429006 0.563057 2 1 0 -2.732254 -2.425124 0.765837 3 6 0 -2.749181 -0.672110 -0.483954 4 1 0 -3.570381 -1.035063 -1.124436 5 6 0 -2.171165 0.582158 -0.780190 6 1 0 -2.531383 1.148534 -1.654709 7 6 0 -1.063825 1.084295 -0.034729 8 1 0 -1.049068 2.209756 0.030227 9 6 0 -0.906998 0.497891 1.356166 10 1 0 0.135958 0.675529 1.733416 11 1 0 -1.603074 1.065618 2.032923 12 6 0 -1.215864 -0.983617 1.456193 13 1 0 -0.297696 -1.586343 1.195599 14 1 0 -1.469481 -1.235125 2.522566 15 6 0 0.270494 0.827101 -0.988697 16 1 0 0.016901 1.379627 -1.922827 17 6 0 0.635195 -0.549641 -1.103230 18 1 0 0.145774 -1.303987 -1.706812 19 6 0 1.437834 1.444476 -0.215972 20 6 0 1.804658 -0.803131 -0.297525 21 8 0 1.710168 2.602140 0.065390 22 8 0 2.455918 -1.776807 0.059017 23 8 0 2.295457 0.445642 0.213690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102925 0.000000 3 C 1.366371 2.152980 0.000000 4 H 2.146059 2.491557 1.102869 0.000000 5 C 2.422156 3.427647 1.412461 2.166036 0.000000 6 H 3.407892 4.320928 2.175511 2.475642 1.102417 7 C 2.865837 3.967440 2.475315 3.458607 1.426203 8 H 3.885913 4.985614 3.385249 4.268385 2.136575 9 C 2.508913 3.496293 2.854572 3.949296 2.483795 10 H 3.428422 4.333231 3.880320 4.983009 3.413172 11 H 2.979176 3.881473 3.266179 4.272244 2.910338 12 C 1.476801 2.203174 2.492443 3.493715 2.892345 13 H 2.109897 2.610618 3.109100 4.049313 3.480808 14 H 2.138768 2.469168 3.315687 4.213600 3.834458 15 C 3.758718 4.761497 3.408935 4.270644 2.462757 16 H 4.410941 5.409519 3.732450 4.397356 2.594071 17 C 3.491550 4.283756 3.442746 4.233550 3.043185 18 H 3.342336 3.956512 3.205529 3.771112 3.127999 19 C 4.782048 5.772988 4.699238 5.661769 3.753239 20 C 4.244591 4.934082 4.559536 5.443217 4.237825 21 O 5.710906 6.745304 5.559522 6.521436 4.456465 22 O 4.799531 5.276082 5.348666 6.186034 5.261072 23 O 4.979449 5.815845 5.213871 6.196057 4.577898 6 7 8 9 10 6 H 0.000000 7 C 2.186821 0.000000 8 H 2.482430 1.127430 0.000000 9 C 3.482432 1.517582 2.169973 0.000000 10 H 4.337952 2.175524 2.580502 1.123223 0.000000 11 H 3.803585 2.136895 2.372080 1.124648 1.807236 12 C 3.994292 2.553864 3.501261 1.516663 2.158017 13 H 4.537969 3.038580 4.041412 2.177398 2.365029 14 H 4.925352 3.476208 4.272669 2.163381 2.617401 15 C 2.897828 1.660305 2.165914 2.644476 2.729647 16 H 2.572749 2.195474 2.374831 3.518927 3.725324 17 C 3.635263 2.588071 3.425746 3.086149 3.129990 18 H 3.631080 3.156404 4.097724 3.706337 3.969099 19 C 4.232284 2.533945 2.613608 2.977563 2.467037 20 C 4.944916 3.443782 4.162771 3.432263 3.015910 21 O 4.802339 3.163687 2.787218 3.597712 2.995377 22 O 6.030559 4.536880 5.308336 4.262165 3.768259 23 O 5.223347 3.428464 3.785710 3.400544 2.650632 11 12 13 14 15 11 H 0.000000 12 C 2.163772 0.000000 13 H 3.072136 1.128814 0.000000 14 H 2.356059 1.124601 1.804793 0.000000 15 C 3.563332 3.386067 3.304345 4.428234 0.000000 16 H 4.286126 4.303766 4.315151 5.367287 1.114537 17 C 4.177842 3.188323 2.688801 4.248052 1.428825 18 H 4.760159 3.458511 2.949641 4.527850 2.252283 19 C 3.801076 3.966596 3.767022 4.809608 1.530012 20 C 4.531649 3.497378 2.694945 4.342755 2.342869 21 O 4.148452 4.832561 4.780406 5.556302 2.516848 22 O 5.333957 4.007896 2.985043 4.665968 3.557262 23 O 4.346552 3.989482 3.437666 4.725531 2.385733 16 17 18 19 20 16 H 0.000000 17 C 2.185429 0.000000 18 H 2.695376 1.082997 0.000000 19 C 2.221849 2.325502 3.383205 0.000000 20 C 3.256089 1.442589 2.233572 2.278804 0.000000 21 O 2.883522 3.529159 4.565727 1.222095 3.425859 22 O 4.454164 2.484308 2.945925 3.389510 1.224461 23 O 3.260192 2.341226 3.372043 1.384845 1.435848 21 22 23 21 O 0.000000 22 O 4.442000 0.000000 23 O 2.239429 2.233596 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.643233 -0.978413 0.223924 2 1 0 -3.306984 -1.858860 0.250218 3 6 0 -2.823926 0.011525 -0.700382 4 1 0 -3.661661 -0.040491 -1.415794 5 6 0 -1.947297 1.116669 -0.772641 6 1 0 -2.102803 1.877685 -1.554942 7 6 0 -0.806551 1.216622 0.077514 8 1 0 -0.531080 2.281831 0.323570 9 6 0 -0.888346 0.409003 1.359745 10 1 0 0.138664 0.268615 1.792377 11 1 0 -1.475503 1.021863 2.097636 12 6 0 -1.544252 -0.950275 1.210023 13 1 0 -0.778622 -1.712902 0.883785 14 1 0 -1.922601 -1.288477 2.213617 15 6 0 0.491580 0.787029 -0.864251 16 1 0 0.440247 1.517660 -1.704332 17 6 0 0.528023 -0.604121 -1.188155 18 1 0 -0.083016 -1.117613 -1.920167 19 6 0 1.715812 0.978712 0.033218 20 6 0 1.546517 -1.252400 -0.398555 21 8 0 2.233714 1.979690 0.505804 22 8 0 1.923543 -2.397445 -0.184013 23 8 0 2.281918 -0.251673 0.322133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3003738 0.7110874 0.5775015 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7904169252 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.017137 0.002828 0.003506 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) = -0.338428619324E-01 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001753674 0.003510654 -0.005097813 2 1 -0.000225822 0.000427691 -0.000245112 3 6 0.000000656 -0.000267870 0.003163485 4 1 0.000389393 0.000041295 -0.000062183 5 6 -0.000814735 -0.003479965 0.001232623 6 1 -0.000394308 0.000090726 0.000543218 7 6 -0.002648569 0.000636108 0.000703256 8 1 0.000086435 0.000088563 -0.000314147 9 6 -0.000099822 0.000342595 -0.001241711 10 1 0.000284158 0.000288823 -0.000685326 11 1 0.000062718 -0.000249352 0.000485005 12 6 -0.000586242 -0.000387007 0.000232870 13 1 0.000580687 -0.000121907 0.000493953 14 1 -0.000412648 0.000013482 0.000088564 15 6 0.002057230 0.000845149 -0.000090506 16 1 0.000530863 0.000240614 -0.000315083 17 6 -0.001459461 -0.001103840 0.000759419 18 1 -0.000087519 -0.000265171 0.000370355 19 6 0.000329374 -0.000426934 0.000226633 20 6 0.001135217 -0.000483917 0.000026200 21 8 -0.000061921 -0.000186747 0.000180182 22 8 -0.000149774 0.000554380 -0.000278080 23 8 -0.000269581 -0.000107370 -0.000175802 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097813 RMS 0.001145995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109469 RMS 0.000565889 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 --- -0.00716 0.00013 0.00602 0.00749 0.00923 Eigenvalues --- 0.01094 0.01359 0.01505 0.02202 0.02282 Eigenvalues --- 0.02491 0.02964 0.03085 0.03300 0.03398 Eigenvalues --- 0.03584 0.03607 0.03764 0.03888 0.04034 Eigenvalues --- 0.04304 0.04442 0.04539 0.05729 0.06142 Eigenvalues --- 0.06957 0.07042 0.07577 0.07968 0.08456 Eigenvalues --- 0.09402 0.09783 0.10086 0.11334 0.13175 Eigenvalues --- 0.14604 0.16173 0.17251 0.18387 0.22985 Eigenvalues --- 0.29262 0.30876 0.31062 0.31922 0.32236 Eigenvalues --- 0.32379 0.33024 0.34061 0.34157 0.35327 Eigenvalues --- 0.35854 0.35882 0.36441 0.37697 0.40712 Eigenvalues --- 0.41488 0.42948 0.45194 0.54400 0.59905 Eigenvalues --- 0.71558 1.18922 1.19916 Eigenvectors required to have negative eigenvalues: R4 D10 D11 D12 D4 1 -0.61727 -0.22411 -0.21365 -0.20978 0.16682 A3 D3 D31 D7 D56 1 -0.15055 0.14916 -0.14472 -0.14453 0.14360 RFO step: Lambda0=3.726172837D-04 Lambda=-4.29921544D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04373035 RMS(Int)= 0.00070514 Iteration 2 RMS(Cart)= 0.00096510 RMS(Int)= 0.00021380 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00021380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08423 -0.00034 0.00000 -0.00080 -0.00080 2.08343 R2 2.58207 -0.00411 0.00000 -0.00080 -0.00064 2.58142 R3 2.79075 -0.00016 0.00000 0.00372 0.00360 2.79435 R4 6.59807 -0.00116 0.00000 0.04847 0.04852 6.64660 R5 2.08412 -0.00027 0.00000 -0.00020 -0.00020 2.08392 R6 2.66916 -0.00229 0.00000 -0.00251 -0.00223 2.66693 R7 2.08327 -0.00026 0.00000 -0.00021 -0.00021 2.08306 R8 2.69513 0.00030 0.00000 0.00099 0.00112 2.69625 R9 2.13053 0.00007 0.00000 0.00046 0.00046 2.13100 R10 2.86781 -0.00151 0.00000 -0.00388 -0.00395 2.86386 R11 3.13752 0.00227 0.00000 -0.01236 -0.01245 3.12507 R12 2.12258 0.00008 0.00000 -0.00038 -0.00038 2.12220 R13 2.12528 0.00013 0.00000 0.00077 0.00077 2.12605 R14 2.86608 -0.00042 0.00000 0.00291 0.00266 2.86874 R15 2.13315 0.00042 0.00000 0.00140 0.00140 2.13455 R16 2.12519 0.00017 0.00000 -0.00047 -0.00047 2.12472 R17 2.10617 0.00026 0.00000 0.00327 0.00327 2.10944 R18 2.70009 0.00047 0.00000 -0.00134 -0.00163 2.69846 R19 2.89130 0.00009 0.00000 -0.00033 -0.00037 2.89093 R20 2.04657 0.00002 0.00000 -0.00047 -0.00047 2.04610 R21 2.72610 0.00036 0.00000 -0.00256 -0.00264 2.72345 R22 2.30943 -0.00015 0.00000 0.00065 0.00065 2.31008 R23 2.61698 0.00008 0.00000 -0.00277 -0.00260 2.61438 R24 2.31390 -0.00060 0.00000 0.00011 0.00011 2.31400 R25 2.71336 -0.00011 0.00000 0.00045 0.00060 2.71396 A1 2.11169 -0.00076 0.00000 -0.00028 0.00016 2.11185 A2 2.03436 -0.00026 0.00000 0.01297 0.01298 2.04734 A3 2.26767 -0.00037 0.00000 0.02884 0.02896 2.29663 A4 2.13685 0.00104 0.00000 -0.01278 -0.01323 2.12361 A5 1.33755 0.00142 0.00000 -0.02247 -0.02260 1.31495 A6 1.15065 -0.00023 0.00000 -0.00833 -0.00859 1.14206 A7 2.10029 0.00014 0.00000 -0.00078 -0.00072 2.09957 A8 2.11695 -0.00008 0.00000 0.00712 0.00698 2.12392 A9 2.06593 -0.00006 0.00000 -0.00638 -0.00632 2.05961 A10 2.08160 -0.00037 0.00000 0.00056 0.00056 2.08216 A11 2.11853 0.00048 0.00000 0.00122 0.00094 2.11947 A12 2.07996 -0.00010 0.00000 0.00004 0.00004 2.08001 A13 1.97332 0.00025 0.00000 -0.00193 -0.00182 1.97150 A14 2.00782 -0.00064 0.00000 -0.00639 -0.00627 2.00156 A15 1.84327 0.00115 0.00000 0.01260 0.01226 1.85553 A16 1.90877 0.00018 0.00000 0.00052 0.00040 1.90917 A17 1.74896 -0.00002 0.00000 -0.00083 -0.00051 1.74845 A18 1.96460 -0.00083 0.00000 -0.00293 -0.00305 1.96155 A19 1.92055 -0.00036 0.00000 -0.00439 -0.00421 1.91634 A20 1.86763 0.00025 0.00000 0.00730 0.00745 1.87508 A21 2.00078 -0.00006 0.00000 -0.00568 -0.00626 1.99451 A22 1.86791 0.00005 0.00000 -0.00041 -0.00046 1.86744 A23 1.89803 0.00043 0.00000 0.01168 0.01179 1.90982 A24 1.90432 -0.00031 0.00000 -0.00849 -0.00824 1.89608 A25 1.98758 -0.00077 0.00000 -0.00449 -0.00468 1.98290 A26 1.87432 0.00040 0.00000 0.00585 0.00592 1.88024 A27 1.91749 0.00022 0.00000 -0.00124 -0.00120 1.91630 A28 1.91846 0.00016 0.00000 -0.00502 -0.00511 1.91335 A29 1.90384 0.00019 0.00000 0.00410 0.00431 1.90815 A30 1.85764 -0.00016 0.00000 0.00109 0.00107 1.85870 A31 1.79458 0.00011 0.00000 -0.00508 -0.00473 1.78985 A32 1.98280 -0.00040 0.00000 0.00945 0.00854 1.99134 A33 1.83430 0.00050 0.00000 0.01644 0.01682 1.85113 A34 2.05846 -0.00006 0.00000 -0.00955 -0.00944 2.04903 A35 1.97888 0.00009 0.00000 -0.00747 -0.00757 1.97131 A36 1.80754 -0.00018 0.00000 -0.00041 -0.00049 1.80706 A37 1.56032 -0.00018 0.00000 -0.00432 -0.00506 1.55526 A38 1.27665 -0.00009 0.00000 -0.01488 -0.01463 1.26202 A39 1.95165 0.00044 0.00000 -0.00556 -0.00516 1.94649 A40 2.21489 -0.00021 0.00000 0.00128 0.00088 2.21577 A41 1.90865 0.00019 0.00000 0.00311 0.00320 1.91185 A42 2.15944 0.00002 0.00000 -0.00380 -0.00390 2.15553 A43 2.30303 0.00011 0.00000 -0.00084 -0.00074 2.30229 A44 1.91575 -0.00002 0.00000 0.00196 0.00177 1.91752 A45 2.06440 -0.00010 0.00000 -0.00112 -0.00103 2.06337 A46 2.39430 0.00027 0.00000 0.00233 0.00245 2.39675 A47 1.89983 -0.00031 0.00000 -0.00040 -0.00063 1.89920 A48 1.98899 0.00004 0.00000 -0.00193 -0.00182 1.98717 A49 1.88088 0.00036 0.00000 0.00016 0.00017 1.88105 D1 0.03570 -0.00036 0.00000 -0.02963 -0.02972 0.00599 D2 -3.09907 -0.00016 0.00000 -0.02201 -0.02198 -3.12105 D3 -3.13293 0.00015 0.00000 -0.03321 -0.03319 3.11706 D4 0.01549 0.00035 0.00000 -0.02559 -0.02546 -0.00997 D5 2.28399 -0.00011 0.00000 -0.00867 -0.00848 2.27551 D6 -0.85078 0.00009 0.00000 -0.00105 -0.00075 -0.85153 D7 -2.89098 0.00010 0.00000 0.05136 0.05120 -2.83977 D8 1.26387 0.00011 0.00000 0.05644 0.05648 1.32035 D9 -0.74963 -0.00003 0.00000 0.05258 0.05258 -0.69705 D10 0.27653 -0.00037 0.00000 0.05496 0.05473 0.33126 D11 -1.85181 -0.00036 0.00000 0.06004 0.06000 -1.79180 D12 2.41787 -0.00050 0.00000 0.05618 0.05611 2.47398 D13 1.22392 0.00054 0.00000 0.02371 0.02337 1.24730 D14 -0.90441 0.00055 0.00000 0.02878 0.02865 -0.87576 D15 -2.91792 0.00041 0.00000 0.02492 0.02476 -2.89316 D16 3.04452 -0.00020 0.00000 0.04111 0.04106 3.08558 D17 0.79136 -0.00007 0.00000 0.03414 0.03405 0.82542 D18 -1.30723 -0.00001 0.00000 0.04188 0.04170 -1.26552 D19 0.96015 -0.00030 0.00000 0.05430 0.05440 1.01455 D20 -1.29301 -0.00017 0.00000 0.04733 0.04740 -1.24562 D21 2.89158 -0.00011 0.00000 0.05507 0.05504 2.94663 D22 -1.39996 -0.00063 0.00000 0.04536 0.04519 -1.35478 D23 2.63007 -0.00050 0.00000 0.03839 0.03818 2.66825 D24 0.53147 -0.00045 0.00000 0.04612 0.04583 0.57730 D25 3.10324 -0.00005 0.00000 0.01585 0.01572 3.11896 D26 0.04674 -0.00016 0.00000 -0.00912 -0.00905 0.03770 D27 -0.03166 0.00014 0.00000 0.02330 0.02326 -0.00840 D28 -3.08815 0.00004 0.00000 -0.00166 -0.00151 -3.08966 D29 -2.60660 0.00001 0.00000 0.01641 0.01620 -2.59040 D30 -0.39647 -0.00008 0.00000 0.00980 0.00969 -0.38678 D31 1.78115 -0.00070 0.00000 0.01138 0.01092 1.79207 D32 0.62001 -0.00008 0.00000 -0.00856 -0.00857 0.61144 D33 2.83014 -0.00018 0.00000 -0.01517 -0.01507 2.81507 D34 -1.27542 -0.00079 0.00000 -0.01358 -0.01384 -1.28927 D35 2.81858 0.00021 0.00000 0.02905 0.02882 2.84740 D36 -1.44106 0.00022 0.00000 0.03035 0.03020 -1.41086 D37 0.67296 -0.00003 0.00000 0.02122 0.02112 0.69409 D38 -1.22189 0.00018 0.00000 0.02161 0.02158 -1.20032 D39 0.80166 0.00019 0.00000 0.02290 0.02296 0.82462 D40 2.91568 -0.00007 0.00000 0.01377 0.01388 2.92956 D41 0.70589 -0.00018 0.00000 0.01936 0.01959 0.72547 D42 2.72944 -0.00017 0.00000 0.02065 0.02097 2.75041 D43 -1.43973 -0.00043 0.00000 0.01152 0.01189 -1.42783 D44 1.00942 0.00068 0.00000 0.06088 0.06099 1.07041 D45 -1.23509 0.00093 0.00000 0.07068 0.07100 -1.16409 D46 3.08425 0.00103 0.00000 0.05708 0.05735 3.14159 D47 -1.04343 0.00001 0.00000 0.05894 0.05887 -0.98456 D48 2.99524 0.00026 0.00000 0.06874 0.06888 3.06412 D49 1.03139 0.00037 0.00000 0.05514 0.05523 1.08662 D50 -3.06944 0.00015 0.00000 0.05997 0.05991 -3.00953 D51 0.96923 0.00040 0.00000 0.06977 0.06992 1.03915 D52 -0.99462 0.00051 0.00000 0.05617 0.05627 -0.93836 D53 -0.60703 0.00015 0.00000 -0.05338 -0.05341 -0.66044 D54 1.49674 0.00026 0.00000 -0.05255 -0.05267 1.44407 D55 -2.75583 0.00026 0.00000 -0.05172 -0.05181 -2.80764 D56 -2.76472 0.00033 0.00000 -0.05264 -0.05254 -2.81726 D57 -0.66095 0.00043 0.00000 -0.05182 -0.05180 -0.71275 D58 1.36966 0.00044 0.00000 -0.05098 -0.05094 1.31872 D59 1.48672 0.00021 0.00000 -0.05396 -0.05393 1.43279 D60 -2.69270 0.00031 0.00000 -0.05314 -0.05319 -2.74588 D61 -0.66208 0.00031 0.00000 -0.05230 -0.05233 -0.71441 D62 0.13760 -0.00014 0.00000 -0.05685 -0.05686 0.08074 D63 1.32890 -0.00034 0.00000 -0.07994 -0.08020 1.24871 D64 -1.83419 -0.00057 0.00000 -0.04971 -0.04986 -1.88405 D65 -1.96366 0.00010 0.00000 -0.05018 -0.04995 -2.01361 D66 -0.77235 -0.00010 0.00000 -0.07326 -0.07328 -0.84564 D67 2.34774 -0.00033 0.00000 -0.04303 -0.04295 2.30479 D68 2.11757 0.00017 0.00000 -0.03339 -0.03324 2.08433 D69 -2.97431 -0.00003 0.00000 -0.05647 -0.05657 -3.03088 D70 0.14579 -0.00026 0.00000 -0.02624 -0.02624 0.11955 D71 -1.17916 -0.00014 0.00000 0.04319 0.04272 -1.13644 D72 1.95799 -0.00009 0.00000 0.04244 0.04186 1.99985 D73 0.76748 0.00032 0.00000 0.04314 0.04316 0.81064 D74 -2.37856 0.00037 0.00000 0.04239 0.04230 -2.33626 D75 3.01912 0.00016 0.00000 0.02572 0.02594 3.04506 D76 -0.12691 0.00022 0.00000 0.02497 0.02508 -0.10184 D77 1.30768 0.00012 0.00000 0.02520 0.02569 1.33337 D78 -1.82014 0.00019 0.00000 0.02547 0.02604 -1.79410 D79 3.00754 0.00018 0.00000 0.01936 0.01920 3.02675 D80 -0.12027 0.00024 0.00000 0.01963 0.01955 -0.10073 D81 -0.15472 -0.00005 0.00000 0.04850 0.04834 -0.10638 D82 3.00065 0.00002 0.00000 0.04877 0.04868 3.04934 D83 0.05743 -0.00006 0.00000 -0.01356 -0.01375 0.04368 D84 -3.08791 -0.00001 0.00000 -0.01420 -0.01448 -3.10239 D85 0.03518 -0.00011 0.00000 -0.00312 -0.00296 0.03222 D86 -3.09617 -0.00006 0.00000 -0.00296 -0.00274 -3.09891 Item Value Threshold Converged? Maximum Force 0.004109 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.223507 0.001800 NO RMS Displacement 0.043716 0.001200 NO Predicted change in Energy=-4.367279D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304292 -1.427559 0.593422 2 1 0 -2.747208 -2.410190 0.825305 3 6 0 -2.738385 -0.694494 -0.474389 4 1 0 -3.547100 -1.076435 -1.119514 5 6 0 -2.165256 0.553652 -0.798990 6 1 0 -2.531559 1.102082 -1.682238 7 6 0 -1.073092 1.087767 -0.052238 8 1 0 -1.079148 2.214593 -0.008907 9 6 0 -0.933184 0.531127 1.350362 10 1 0 0.092574 0.756119 1.748328 11 1 0 -1.667055 1.077886 2.004766 12 6 0 -1.201687 -0.958968 1.460176 13 1 0 -0.272105 -1.533990 1.175358 14 1 0 -1.422473 -1.219369 2.531443 15 6 0 0.281601 0.837759 -0.967163 16 1 0 0.061226 1.422987 -1.891825 17 6 0 0.631172 -0.537436 -1.127514 18 1 0 0.110944 -1.275977 -1.724394 19 6 0 1.448371 1.412237 -0.161584 20 6 0 1.809052 -0.829225 -0.350027 21 8 0 1.718821 2.553298 0.183665 22 8 0 2.465103 -1.817477 -0.046056 23 8 0 2.307283 0.394425 0.213014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102501 0.000000 3 C 1.366031 2.152416 0.000000 4 H 2.145229 2.490191 1.102763 0.000000 5 C 2.425559 3.429484 1.411280 2.160882 0.000000 6 H 3.410185 4.320918 2.174709 2.468586 1.102307 7 C 2.873951 3.975984 2.475452 3.455946 1.426793 8 H 3.889607 4.986677 3.381202 4.260880 2.136021 9 C 2.507857 3.495385 2.844400 3.939175 2.477544 10 H 3.441980 4.352224 3.880603 4.982971 3.409930 11 H 2.945372 3.837256 3.230369 4.235185 2.895526 12 C 1.478709 2.213085 2.484740 3.488490 2.884496 13 H 2.116545 2.648849 3.083660 4.025095 3.440977 14 H 2.139363 2.466554 3.322972 4.226578 3.845402 15 C 3.775438 4.789133 3.422125 4.283258 2.469029 16 H 4.460688 5.473879 3.785587 4.456859 2.628166 17 C 3.517227 4.328297 3.435863 4.212902 3.019670 18 H 3.350912 3.994551 3.165329 3.713082 3.063494 19 C 4.766230 5.760884 4.697349 5.662671 3.768522 20 C 4.262358 4.963906 4.551132 5.416788 4.231908 21 O 5.674554 6.707708 5.554086 6.527110 4.477751 22 O 4.827845 5.317778 5.340491 6.152076 5.256366 23 O 4.973023 5.812800 5.207401 6.181655 4.588366 6 7 8 9 10 6 H 0.000000 7 C 2.187288 0.000000 8 H 2.479357 1.127675 0.000000 9 C 3.475263 1.515489 2.168634 0.000000 10 H 4.332961 2.170439 2.566701 1.123022 0.000000 11 H 3.787076 2.141064 2.385920 1.125058 1.807094 12 C 3.986383 2.548148 3.499244 1.518070 2.167871 13 H 4.496650 3.003695 4.013188 2.175399 2.388700 14 H 4.937035 3.481430 4.285248 2.167624 2.609826 15 C 2.914630 1.653718 2.159991 2.634511 2.723287 16 H 2.620962 2.187037 2.339331 3.506571 3.700866 17 C 3.605358 2.588826 3.427848 3.119120 3.199038 18 H 3.555244 3.128152 4.067344 3.716175 4.023625 19 C 4.271818 2.544605 2.656207 2.955358 2.432373 20 C 4.934130 3.474233 4.209856 3.501677 3.140495 21 O 4.863472 3.161995 2.824967 3.533199 2.884910 22 O 6.013946 4.578134 5.368490 4.360537 3.933460 23 O 5.244726 3.460927 3.850996 3.436986 2.718998 11 12 13 14 15 11 H 0.000000 12 C 2.159148 0.000000 13 H 3.075012 1.129555 0.000000 14 H 2.369513 1.124352 1.805906 0.000000 15 C 3.561921 3.364572 3.243791 4.401805 0.000000 16 H 4.276619 4.301694 4.273457 5.361783 1.116269 17 C 4.207409 3.198937 2.666880 4.250936 1.427962 18 H 4.754848 3.459043 2.936301 4.524016 2.251755 19 C 3.809297 3.908391 3.664383 4.734923 1.529816 20 C 4.611447 3.515426 2.674829 4.347164 2.343673 21 O 4.117938 4.742875 4.653296 5.441766 2.516562 22 O 5.446442 4.055998 3.010735 4.702604 3.558989 23 O 4.412806 3.962316 3.361269 4.678731 2.385949 16 17 18 19 20 16 H 0.000000 17 C 2.179970 0.000000 18 H 2.704609 1.082749 0.000000 19 C 2.217661 2.324233 3.384905 0.000000 20 C 3.241064 1.441190 2.229809 2.278103 0.000000 21 O 2.886673 3.529137 4.570482 1.222441 3.425555 22 O 4.436902 2.484222 2.941446 3.387941 1.224518 23 O 3.245467 2.339814 3.371602 1.383472 1.436164 21 22 23 21 O 0.000000 22 O 4.439976 0.000000 23 O 2.237830 2.232608 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.627196 -1.002328 0.307367 2 1 0 -3.288200 -1.878286 0.413572 3 6 0 -2.817405 -0.094916 -0.695861 4 1 0 -3.643961 -0.224877 -1.414193 5 6 0 -1.965486 1.018168 -0.860141 6 1 0 -2.142482 1.714150 -1.696419 7 6 0 -0.836754 1.222997 -0.011761 8 1 0 -0.600248 2.313659 0.150015 9 6 0 -0.917384 0.521438 1.329143 10 1 0 0.103169 0.473550 1.795358 11 1 0 -1.557468 1.155216 2.003216 12 6 0 -1.510748 -0.874549 1.268510 13 1 0 -0.711471 -1.613796 0.967571 14 1 0 -1.855460 -1.177306 2.294999 15 6 0 0.490155 0.762582 -0.884752 16 1 0 0.466075 1.465498 -1.751577 17 6 0 0.542002 -0.634979 -1.173216 18 1 0 -0.084613 -1.179893 -1.868031 19 6 0 1.696303 0.984439 0.029755 20 6 0 1.572261 -1.253514 -0.377595 21 8 0 2.184534 1.999090 0.505648 22 8 0 1.975094 -2.387230 -0.149878 23 8 0 2.285394 -0.229853 0.333830 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2967378 0.7082730 0.5791579 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.7135830374 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.020958 0.000901 -0.007232 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.336166642098E-01 A.U. after 14 cycles NFock= 13 Conv=0.71D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003861131 0.004876646 -0.005248490 2 1 0.000525814 0.000379510 0.000071703 3 6 -0.001112749 -0.001506831 0.001259891 4 1 -0.000477667 -0.000004027 0.000300934 5 6 -0.000930646 -0.001906996 0.001155018 6 1 0.000036467 -0.000197034 0.000061393 7 6 -0.001358252 0.001457818 -0.000059330 8 1 -0.000063519 0.000167422 -0.000053757 9 6 -0.000880439 -0.001199785 0.000853089 10 1 0.000109564 -0.000803552 0.000008823 11 1 0.000343096 0.000375270 0.000057253 12 6 -0.000202975 -0.000900787 0.001134814 13 1 -0.000429030 -0.000340794 0.000510091 14 1 -0.000115442 0.000470726 0.000123377 15 6 0.000493484 0.002733194 -0.001275365 16 1 0.000205355 0.000177482 -0.000123733 17 6 -0.001701513 -0.003821422 0.001172106 18 1 0.000080418 -0.000097805 -0.000584060 19 6 -0.000032800 0.000867341 0.000147871 20 6 0.001677180 -0.000408550 0.000713680 21 8 -0.000020721 -0.000131835 -0.000019656 22 8 -0.000239799 0.000381999 -0.000336371 23 8 0.000233043 -0.000567989 0.000130719 ------------------------------------------------------------------- Cartesian Forces: Max 0.005248490 RMS 0.001332054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002847423 RMS 0.000591460 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 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00160 0.00150 0.00590 0.00736 0.00979 Eigenvalues --- 0.01050 0.01366 0.01480 0.02200 0.02277 Eigenvalues --- 0.02498 0.02950 0.03069 0.03276 0.03387 Eigenvalues --- 0.03577 0.03606 0.03751 0.03898 0.04025 Eigenvalues --- 0.04302 0.04449 0.04547 0.05726 0.06146 Eigenvalues --- 0.06978 0.07082 0.07572 0.07986 0.08429 Eigenvalues --- 0.09393 0.09784 0.10091 0.11322 0.13099 Eigenvalues --- 0.14556 0.16146 0.17212 0.18382 0.23013 Eigenvalues --- 0.29233 0.30904 0.31042 0.31922 0.32235 Eigenvalues --- 0.32380 0.33024 0.34059 0.34161 0.35300 Eigenvalues --- 0.35858 0.35885 0.36441 0.37667 0.40681 Eigenvalues --- 0.41439 0.42943 0.45185 0.54411 0.59953 Eigenvalues --- 0.71440 1.18923 1.19916 Eigenvectors required to have negative eigenvalues: R4 D23 D8 D24 A3 1 0.51005 -0.19411 0.18459 -0.17541 0.17489 D11 D30 D7 D9 D31 1 0.16865 0.16736 0.16647 0.16465 0.16446 RFO step: Lambda0=2.200148219D-04 Lambda=-8.71516458D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05861134 RMS(Int)= 0.00142288 Iteration 2 RMS(Cart)= 0.00160606 RMS(Int)= 0.00048485 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00048485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08343 -0.00053 0.00000 0.00201 0.00201 2.08543 R2 2.58142 -0.00285 0.00000 -0.01806 -0.01824 2.56318 R3 2.79435 -0.00076 0.00000 -0.00733 -0.00665 2.78770 R4 6.64660 -0.00154 0.00000 0.08063 0.08022 6.72682 R5 2.08392 0.00018 0.00000 -0.00066 -0.00066 2.08326 R6 2.66693 -0.00113 0.00000 -0.00695 -0.00732 2.65961 R7 2.08306 -0.00016 0.00000 0.00080 0.00080 2.08386 R8 2.69625 0.00096 0.00000 -0.00593 -0.00612 2.69013 R9 2.13100 0.00017 0.00000 -0.00140 -0.00140 2.12959 R10 2.86386 0.00117 0.00000 0.00630 0.00617 2.87003 R11 3.12507 0.00196 0.00000 0.05467 0.05512 3.18019 R12 2.12220 -0.00006 0.00000 0.00253 0.00253 2.12474 R13 2.12605 -0.00001 0.00000 -0.00228 -0.00228 2.12377 R14 2.86874 -0.00117 0.00000 -0.00179 -0.00149 2.86725 R15 2.13455 -0.00031 0.00000 -0.00246 -0.00246 2.13208 R16 2.12472 0.00003 0.00000 -0.00101 -0.00101 2.12371 R17 2.10944 0.00016 0.00000 -0.00541 -0.00541 2.10403 R18 2.69846 0.00257 0.00000 0.00785 0.00828 2.70673 R19 2.89093 0.00041 0.00000 -0.00097 -0.00080 2.89014 R20 2.04610 0.00035 0.00000 0.00161 0.00161 2.04771 R21 2.72345 0.00106 0.00000 0.00563 0.00551 2.72897 R22 2.31008 -0.00013 0.00000 -0.00062 -0.00062 2.30945 R23 2.61438 0.00108 0.00000 0.00483 0.00485 2.61923 R24 2.31400 -0.00052 0.00000 -0.00145 -0.00145 2.31256 R25 2.71396 0.00024 0.00000 -0.00266 -0.00282 2.71114 A1 2.11185 -0.00101 0.00000 -0.02512 -0.02737 2.08447 A2 2.04734 -0.00125 0.00000 -0.01770 -0.01595 2.03140 A3 2.29663 -0.00073 0.00000 0.05313 0.05361 2.35024 A4 2.12361 0.00228 0.00000 0.04389 0.04365 2.16726 A5 1.31495 0.00154 0.00000 0.03926 0.03929 1.35424 A6 1.14206 0.00092 0.00000 -0.02720 -0.02701 1.11505 A7 2.09957 0.00027 0.00000 0.01407 0.01407 2.11363 A8 2.12392 -0.00097 0.00000 -0.02706 -0.02739 2.09653 A9 2.05961 0.00070 0.00000 0.01333 0.01333 2.07294 A10 2.08216 -0.00028 0.00000 -0.00538 -0.00527 2.07689 A11 2.11947 0.00032 0.00000 0.00958 0.00936 2.12883 A12 2.08001 -0.00004 0.00000 -0.00407 -0.00397 2.07604 A13 1.97150 0.00027 0.00000 0.00251 0.00246 1.97395 A14 2.00156 -0.00067 0.00000 0.01603 0.01564 2.01720 A15 1.85553 0.00041 0.00000 0.00287 0.00247 1.85800 A16 1.90917 0.00015 0.00000 0.00440 0.00437 1.91354 A17 1.74845 -0.00012 0.00000 -0.00735 -0.00729 1.74117 A18 1.96155 0.00005 0.00000 -0.02267 -0.02208 1.93947 A19 1.91634 0.00061 0.00000 -0.00297 -0.00272 1.91363 A20 1.87508 -0.00033 0.00000 0.00001 0.00020 1.87528 A21 1.99451 -0.00010 0.00000 0.00672 0.00536 1.99987 A22 1.86744 0.00000 0.00000 0.00146 0.00142 1.86887 A23 1.90982 -0.00057 0.00000 -0.02497 -0.02467 1.88516 A24 1.89608 0.00039 0.00000 0.02044 0.02087 1.91695 A25 1.98290 -0.00086 0.00000 -0.02170 -0.02107 1.96182 A26 1.88024 -0.00008 0.00000 0.00198 0.00170 1.88194 A27 1.91630 0.00063 0.00000 0.01087 0.01066 1.92695 A28 1.91335 0.00065 0.00000 -0.00149 -0.00216 1.91119 A29 1.90815 -0.00010 0.00000 0.00876 0.00901 1.91716 A30 1.85870 -0.00019 0.00000 0.00294 0.00301 1.86171 A31 1.78985 0.00019 0.00000 0.00089 0.00076 1.79061 A32 1.99134 -0.00045 0.00000 -0.01473 -0.01539 1.97595 A33 1.85113 0.00036 0.00000 -0.02331 -0.02259 1.82853 A34 2.04903 0.00019 0.00000 0.01787 0.01818 2.06721 A35 1.97131 -0.00003 0.00000 0.01598 0.01570 1.98701 A36 1.80706 -0.00023 0.00000 -0.00078 -0.00140 1.80566 A37 1.55526 -0.00048 0.00000 -0.01503 -0.01550 1.53976 A38 1.26202 0.00022 0.00000 0.01980 0.02065 1.28267 A39 1.94649 0.00055 0.00000 0.04090 0.04042 1.98690 A40 2.21577 -0.00011 0.00000 0.00597 0.00581 2.22157 A41 1.91185 -0.00009 0.00000 0.00153 0.00175 1.91360 A42 2.15553 0.00021 0.00000 -0.00710 -0.00826 2.14727 A43 2.30229 0.00005 0.00000 0.00115 0.00101 2.30329 A44 1.91752 -0.00006 0.00000 0.00080 0.00106 1.91858 A45 2.06337 0.00001 0.00000 -0.00197 -0.00211 2.06126 A46 2.39675 0.00000 0.00000 -0.00253 -0.00251 2.39424 A47 1.89920 -0.00024 0.00000 -0.00117 -0.00138 1.89782 A48 1.98717 0.00024 0.00000 0.00392 0.00394 1.99111 A49 1.88105 0.00065 0.00000 0.00283 0.00278 1.88383 D1 0.00599 -0.00006 0.00000 -0.01364 -0.01305 -0.00706 D2 -3.12105 -0.00022 0.00000 -0.04189 -0.04119 3.12094 D3 3.11706 0.00073 0.00000 0.02880 0.02882 -3.13731 D4 -0.00997 0.00057 0.00000 0.00055 0.00067 -0.00930 D5 2.27551 -0.00021 0.00000 0.06703 0.06672 2.34223 D6 -0.85153 -0.00037 0.00000 0.03878 0.03858 -0.81295 D7 -2.83977 0.00018 0.00000 0.04446 0.04422 -2.79555 D8 1.32035 -0.00003 0.00000 0.05894 0.05908 1.37943 D9 -0.69705 -0.00009 0.00000 0.04863 0.04885 -0.64819 D10 0.33126 -0.00058 0.00000 0.00369 0.00375 0.33500 D11 -1.79180 -0.00079 0.00000 0.01817 0.01861 -1.77319 D12 2.47398 -0.00085 0.00000 0.00786 0.00838 2.48237 D13 1.24730 0.00049 0.00000 -0.01123 -0.01283 1.23447 D14 -0.87576 0.00028 0.00000 0.00325 0.00203 -0.87373 D15 -2.89316 0.00022 0.00000 -0.00706 -0.00819 -2.90135 D16 3.08558 0.00018 0.00000 -0.03646 -0.03548 3.05010 D17 0.82542 0.00016 0.00000 -0.04375 -0.04238 0.78304 D18 -1.26552 -0.00005 0.00000 -0.03564 -0.03498 -1.30051 D19 1.01455 0.00034 0.00000 -0.04657 -0.04727 0.96728 D20 -1.24562 0.00032 0.00000 -0.05387 -0.05417 -1.29978 D21 2.94663 0.00011 0.00000 -0.04575 -0.04677 2.89986 D22 -1.35478 -0.00063 0.00000 -0.09411 -0.09434 -1.44912 D23 2.66825 -0.00065 0.00000 -0.10140 -0.10124 2.56701 D24 0.57730 -0.00086 0.00000 -0.09329 -0.09384 0.48346 D25 3.11896 -0.00011 0.00000 -0.03563 -0.03568 3.08328 D26 0.03770 -0.00002 0.00000 -0.03808 -0.03798 -0.00028 D27 -0.00840 -0.00026 0.00000 -0.06328 -0.06319 -0.07159 D28 -3.08966 -0.00017 0.00000 -0.06572 -0.06549 3.12804 D29 -2.59040 -0.00007 0.00000 0.03950 0.03930 -2.55110 D30 -0.38678 -0.00019 0.00000 0.06169 0.06153 -0.32525 D31 1.79207 -0.00027 0.00000 0.04544 0.04541 1.83748 D32 0.61144 0.00003 0.00000 0.03711 0.03705 0.64850 D33 2.81507 -0.00009 0.00000 0.05930 0.05928 2.87435 D34 -1.28927 -0.00017 0.00000 0.04305 0.04316 -1.24611 D35 2.84740 -0.00025 0.00000 -0.08123 -0.08152 2.76587 D36 -1.41086 -0.00011 0.00000 -0.08106 -0.08115 -1.49201 D37 0.69409 0.00009 0.00000 -0.05094 -0.05094 0.64315 D38 -1.20032 -0.00030 0.00000 -0.06109 -0.06130 -1.26161 D39 0.82462 -0.00015 0.00000 -0.06091 -0.06092 0.76369 D40 2.92956 0.00004 0.00000 -0.03079 -0.03072 2.89884 D41 0.72547 -0.00033 0.00000 -0.07940 -0.07910 0.64638 D42 2.75041 -0.00019 0.00000 -0.07922 -0.07872 2.67168 D43 -1.42783 0.00001 0.00000 -0.04910 -0.04852 -1.47635 D44 1.07041 0.00038 0.00000 -0.05566 -0.05595 1.01447 D45 -1.16409 0.00028 0.00000 -0.06961 -0.06972 -1.23381 D46 3.14159 0.00057 0.00000 -0.04697 -0.04731 3.09428 D47 -0.98456 -0.00001 0.00000 -0.05633 -0.05643 -1.04099 D48 3.06412 -0.00010 0.00000 -0.07027 -0.07020 2.99392 D49 1.08662 0.00018 0.00000 -0.04763 -0.04780 1.03882 D50 -3.00953 -0.00014 0.00000 -0.04830 -0.04901 -3.05854 D51 1.03915 -0.00024 0.00000 -0.06225 -0.06278 0.97637 D52 -0.93836 0.00005 0.00000 -0.03961 -0.04037 -0.97873 D53 -0.66044 0.00049 0.00000 0.02936 0.02932 -0.63112 D54 1.44407 0.00027 0.00000 0.01623 0.01610 1.46017 D55 -2.80764 0.00036 0.00000 0.02394 0.02367 -2.78397 D56 -2.81726 0.00019 0.00000 0.04778 0.04792 -2.76934 D57 -0.71275 -0.00002 0.00000 0.03465 0.03469 -0.67805 D58 1.31872 0.00006 0.00000 0.04235 0.04227 1.36100 D59 1.43279 0.00028 0.00000 0.04834 0.04846 1.48126 D60 -2.74588 0.00007 0.00000 0.03521 0.03524 -2.71064 D61 -0.71441 0.00015 0.00000 0.04292 0.04282 -0.67159 D62 0.08074 0.00016 0.00000 0.04937 0.04801 0.12874 D63 1.24871 0.00008 0.00000 0.06063 0.05999 1.30870 D64 -1.88405 -0.00023 0.00000 0.01112 0.01042 -1.87362 D65 -2.01361 0.00013 0.00000 0.04617 0.04549 -1.96812 D66 -0.84564 0.00005 0.00000 0.05743 0.05747 -0.78816 D67 2.30479 -0.00026 0.00000 0.00792 0.00790 2.31270 D68 2.08433 0.00023 0.00000 0.01414 0.01345 2.09778 D69 -3.03088 0.00015 0.00000 0.02540 0.02543 -3.00545 D70 0.11955 -0.00016 0.00000 -0.02411 -0.02413 0.09541 D71 -1.13644 -0.00030 0.00000 -0.00809 -0.00816 -1.14460 D72 1.99985 -0.00028 0.00000 -0.01372 -0.01379 1.98606 D73 0.81064 0.00011 0.00000 -0.01268 -0.01288 0.79776 D74 -2.33626 0.00012 0.00000 -0.01831 -0.01852 -2.35477 D75 3.04506 0.00016 0.00000 0.01942 0.01955 3.06461 D76 -0.10184 0.00018 0.00000 0.01379 0.01392 -0.08791 D77 1.33337 0.00045 0.00000 0.04828 0.04859 1.38196 D78 -1.79410 0.00050 0.00000 0.02688 0.02737 -1.76673 D79 3.02675 0.00008 0.00000 0.04829 0.04801 3.07476 D80 -0.10073 0.00013 0.00000 0.02690 0.02679 -0.07394 D81 -0.10638 -0.00021 0.00000 0.00077 0.00089 -0.10549 D82 3.04934 -0.00017 0.00000 -0.02063 -0.02033 3.02901 D83 0.04368 -0.00008 0.00000 0.00216 0.00201 0.04569 D84 -3.10239 -0.00006 0.00000 -0.00258 -0.00273 -3.10512 D85 0.03222 0.00001 0.00000 -0.01732 -0.01716 0.01506 D86 -3.09891 0.00005 0.00000 -0.03313 -0.03291 -3.13182 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.226386 0.001800 NO RMS Displacement 0.058526 0.001200 NO Predicted change in Energy=-3.606528D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.351832 -1.394145 0.583220 2 1 0 -2.857403 -2.340445 0.841620 3 6 0 -2.795801 -0.668082 -0.472944 4 1 0 -3.648870 -1.010826 -1.081311 5 6 0 -2.177680 0.553222 -0.800261 6 1 0 -2.516803 1.101031 -1.695198 7 6 0 -1.082132 1.068162 -0.051183 8 1 0 -1.077614 2.193486 0.008843 9 6 0 -0.905057 0.482169 1.338735 10 1 0 0.154560 0.636321 1.681723 11 1 0 -1.565910 1.064604 2.036648 12 6 0 -1.221920 -0.997859 1.444868 13 1 0 -0.320568 -1.599500 1.130953 14 1 0 -1.432303 -1.267160 2.515467 15 6 0 0.293071 0.827022 -0.990742 16 1 0 0.047735 1.378651 -1.926259 17 6 0 0.674152 -0.550067 -1.090774 18 1 0 0.198407 -1.321354 -1.684892 19 6 0 1.431252 1.453559 -0.183872 20 6 0 1.861736 -0.783533 -0.303004 21 8 0 1.664689 2.608971 0.138748 22 8 0 2.559163 -1.739919 0.007628 23 8 0 2.312730 0.468507 0.232984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103565 0.000000 3 C 1.356377 2.128067 0.000000 4 H 2.144739 2.468191 1.102411 0.000000 5 C 2.395118 3.395748 1.407407 2.165557 0.000000 6 H 3.382944 4.288964 2.168295 2.473535 1.102729 7 C 2.842106 3.945540 2.475700 3.459986 1.423554 8 H 3.850278 4.941426 3.372367 4.250578 2.134305 9 C 2.486869 3.467842 2.860101 3.951477 2.489964 10 H 3.407566 4.317271 3.879264 4.981318 3.406830 11 H 2.962359 3.832806 3.288295 4.285767 2.946833 12 C 1.475188 2.200284 2.502770 3.503117 2.891355 13 H 2.113815 2.658617 3.093024 4.039584 3.436955 14 H 2.143650 2.446347 3.338955 4.232693 3.855312 15 C 3.795584 4.828652 3.470530 4.350263 2.493163 16 H 4.443400 5.471074 3.793011 4.482011 2.627104 17 C 3.559678 4.405846 3.526501 4.347518 3.071578 18 H 3.413701 4.093871 3.295582 3.906696 3.153157 19 C 4.796830 5.817101 4.738449 5.717188 3.770270 20 C 4.348839 5.099452 4.662066 5.569938 4.283814 21 O 5.688141 6.740925 5.568592 6.544111 4.457762 22 O 4.956686 5.513199 5.482282 6.344844 5.324365 23 O 5.034906 5.915313 5.280839 6.281439 4.608531 6 7 8 9 10 6 H 0.000000 7 C 2.182234 0.000000 8 H 2.483642 1.126933 0.000000 9 C 3.490769 1.518755 2.174165 0.000000 10 H 4.330789 2.172294 2.596449 1.124363 0.000000 11 H 3.851260 2.143150 2.371667 1.123850 1.808153 12 C 3.992753 2.554634 3.502524 1.517284 2.149731 13 H 4.483686 3.015600 4.027281 2.172129 2.351168 14 H 4.951179 3.487699 4.287778 2.173210 2.614671 15 C 2.909765 1.682885 2.178342 2.642139 2.682839 16 H 2.589849 2.211088 2.382223 3.517339 3.685105 17 C 3.643302 2.604601 3.435830 3.076024 3.060103 18 H 3.638738 3.165213 4.105005 3.689533 3.894678 19 C 4.242113 2.546220 2.622793 2.953010 2.403803 20 C 4.966023 3.486911 4.195196 3.457232 2.978184 21 O 4.808547 3.155185 2.776640 3.544975 2.924485 22 O 6.061027 4.598675 5.357035 4.325545 3.772430 23 O 5.238546 3.459108 3.810542 3.402503 2.604746 11 12 13 14 15 11 H 0.000000 12 C 2.173082 0.000000 13 H 3.077110 1.128251 0.000000 14 H 2.384165 1.123818 1.806456 0.000000 15 C 3.560527 3.399645 3.281181 4.433511 0.000000 16 H 4.290350 4.315590 4.283873 5.377709 1.113407 17 C 4.172027 3.197669 2.650819 4.237493 1.432342 18 H 4.759776 3.452155 2.876749 4.506126 2.259718 19 C 3.750331 3.962520 3.757500 4.784213 1.529394 20 C 4.542944 3.551046 2.735779 4.362152 2.351081 21 O 4.052637 4.800801 4.757830 5.501322 2.516432 22 O 5.385025 4.112530 3.094257 4.737569 3.566666 23 O 4.318841 4.014056 3.466592 4.716730 2.388527 16 17 18 19 20 16 H 0.000000 17 C 2.193259 0.000000 18 H 2.714956 1.083602 0.000000 19 C 2.226127 2.325981 3.387198 0.000000 20 C 3.255855 1.444106 2.228348 2.281246 0.000000 21 O 2.896978 3.531630 4.574178 1.222111 3.426814 22 O 4.446647 2.485055 2.934790 3.392220 1.223753 23 O 3.258972 2.339822 3.369305 1.386037 1.434671 21 22 23 21 O 0.000000 22 O 4.441860 0.000000 23 O 2.238398 2.233531 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.670170 -0.982873 0.267039 2 1 0 -3.386124 -1.816270 0.370545 3 6 0 -2.875851 -0.042264 -0.688319 4 1 0 -3.742507 -0.100106 -1.367195 5 6 0 -1.985696 1.040270 -0.816925 6 1 0 -2.138643 1.763853 -1.634878 7 6 0 -0.854267 1.190981 0.033757 8 1 0 -0.607358 2.268171 0.254383 9 6 0 -0.899153 0.401687 1.330529 10 1 0 0.144314 0.265963 1.726695 11 1 0 -1.459774 1.020748 2.082532 12 6 0 -1.538467 -0.969321 1.213213 13 1 0 -0.772483 -1.711965 0.846199 14 1 0 -1.870819 -1.323284 2.226732 15 6 0 0.492062 0.772038 -0.884930 16 1 0 0.433865 1.483503 -1.739392 17 6 0 0.568032 -0.629898 -1.168495 18 1 0 -0.025975 -1.188412 -1.882226 19 6 0 1.685730 1.013198 0.040296 20 6 0 1.622753 -1.227424 -0.383658 21 8 0 2.145296 2.033046 0.532499 22 8 0 2.072532 -2.348993 -0.190388 23 8 0 2.301630 -0.191623 0.340584 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3103767 0.6951007 0.5690905 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.9372829276 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 -0.014892 0.000345 -0.005312 Ang= -1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.330624565797E-01 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003231495 -0.010415576 0.005820654 2 1 0.001398158 -0.001719685 0.000204796 3 6 -0.001396459 0.001904247 -0.000901909 4 1 0.000582359 -0.000454232 -0.000349969 5 6 0.004097051 0.007052036 -0.003119627 6 1 -0.000248055 0.000681533 0.000283169 7 6 -0.000742694 -0.001343347 0.001233420 8 1 0.000745117 -0.000334600 -0.000848380 9 6 0.002691652 0.001353621 -0.000794420 10 1 -0.000391982 0.001080801 0.000441543 11 1 -0.000373374 -0.000835518 0.000182510 12 6 -0.000924689 0.003141271 -0.003011816 13 1 0.000050391 -0.000827085 0.000653646 14 1 -0.000556309 0.000674540 -0.000288669 15 6 0.001831262 -0.006836025 0.001764423 16 1 -0.000371495 -0.000145217 0.000456179 17 6 -0.001761258 0.004599558 -0.001170054 18 1 -0.000679691 0.000615882 0.000346114 19 6 0.000427303 -0.000857092 -0.000585966 20 6 -0.001027953 0.001725575 -0.000433517 21 8 0.000170601 0.000084835 -0.000118435 22 8 -0.000134144 -0.000000359 0.000443465 23 8 -0.000154297 0.000854840 -0.000207157 ------------------------------------------------------------------- Cartesian Forces: Max 0.010415576 RMS 0.002307794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005838927 RMS 0.001143009 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 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00761 0.00153 0.00579 0.00758 0.00993 Eigenvalues --- 0.01163 0.01388 0.01620 0.02224 0.02315 Eigenvalues --- 0.02597 0.02984 0.03072 0.03283 0.03386 Eigenvalues --- 0.03601 0.03607 0.03784 0.03922 0.04031 Eigenvalues --- 0.04308 0.04497 0.04615 0.05705 0.06150 Eigenvalues --- 0.06966 0.07096 0.07590 0.08247 0.08445 Eigenvalues --- 0.09442 0.09830 0.10087 0.11801 0.13115 Eigenvalues --- 0.14591 0.16127 0.17200 0.18373 0.23114 Eigenvalues --- 0.29227 0.30939 0.30989 0.31926 0.32235 Eigenvalues --- 0.32380 0.33046 0.34052 0.34224 0.35321 Eigenvalues --- 0.35873 0.35924 0.36450 0.37659 0.40661 Eigenvalues --- 0.41457 0.42940 0.45139 0.54816 0.60008 Eigenvalues --- 0.71389 1.18923 1.19917 Eigenvectors required to have negative eigenvalues: R4 A3 D31 D30 D10 1 -0.57120 -0.17496 -0.17427 -0.17300 -0.15700 D11 D12 D7 D8 D23 1 -0.15255 -0.15085 -0.14607 -0.14162 0.14047 RFO step: Lambda0=1.754487887D-05 Lambda=-1.39164391D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02095239 RMS(Int)= 0.00024908 Iteration 2 RMS(Cart)= 0.00028725 RMS(Int)= 0.00009315 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08543 0.00088 0.00000 -0.00132 -0.00132 2.08411 R2 2.56318 0.00584 0.00000 0.00997 0.01002 2.57320 R3 2.78770 0.00019 0.00000 0.00563 0.00563 2.79333 R4 6.72682 0.00058 0.00000 0.01013 0.01011 6.73692 R5 2.08326 -0.00012 0.00000 -0.00008 -0.00008 2.08318 R6 2.65961 0.00559 0.00000 0.01456 0.01455 2.67416 R7 2.08386 0.00019 0.00000 -0.00041 -0.00041 2.08345 R8 2.69013 -0.00231 0.00000 -0.00597 -0.00603 2.68410 R9 2.12959 -0.00038 0.00000 -0.00067 -0.00067 2.12893 R10 2.87003 -0.00043 0.00000 -0.00952 -0.00956 2.86047 R11 3.18019 -0.00176 0.00000 0.00077 0.00081 3.18100 R12 2.12474 -0.00009 0.00000 -0.00110 -0.00110 2.12364 R13 2.12377 -0.00010 0.00000 0.00138 0.00138 2.12515 R14 2.86725 0.00193 0.00000 0.00146 0.00150 2.86875 R15 2.13208 0.00030 0.00000 0.00157 0.00157 2.13365 R16 2.12371 -0.00033 0.00000 0.00116 0.00116 2.12487 R17 2.10403 -0.00037 0.00000 0.00024 0.00024 2.10428 R18 2.70673 -0.00482 0.00000 -0.01923 -0.01923 2.68750 R19 2.89014 -0.00026 0.00000 -0.00057 -0.00057 2.88956 R20 2.04771 -0.00033 0.00000 0.00009 0.00009 2.04780 R21 2.72897 -0.00021 0.00000 0.00075 0.00074 2.72970 R22 2.30945 0.00008 0.00000 -0.00008 -0.00008 2.30937 R23 2.61923 -0.00238 0.00000 -0.00195 -0.00192 2.61731 R24 2.31256 0.00004 0.00000 0.00007 0.00007 2.31263 R25 2.71114 -0.00093 0.00000 0.00094 0.00097 2.71210 A1 2.08447 0.00246 0.00000 0.02651 0.02616 2.11063 A2 2.03140 0.00157 0.00000 0.00600 0.00621 2.03760 A3 2.35024 0.00038 0.00000 -0.02555 -0.02528 2.32496 A4 2.16726 -0.00402 0.00000 -0.03231 -0.03236 2.13490 A5 1.35424 -0.00254 0.00000 -0.01931 -0.01921 1.33504 A6 1.11505 -0.00079 0.00000 0.00219 0.00209 1.11715 A7 2.11363 -0.00068 0.00000 -0.00830 -0.00834 2.10530 A8 2.09653 0.00111 0.00000 0.01786 0.01785 2.11438 A9 2.07294 -0.00042 0.00000 -0.00940 -0.00944 2.06350 A10 2.07689 0.00077 0.00000 -0.00016 -0.00011 2.07678 A11 2.12883 -0.00083 0.00000 -0.00369 -0.00379 2.12503 A12 2.07604 0.00005 0.00000 0.00360 0.00365 2.07969 A13 1.97395 -0.00065 0.00000 0.00285 0.00274 1.97669 A14 2.01720 0.00143 0.00000 0.00300 0.00284 2.02004 A15 1.85800 -0.00149 0.00000 -0.01300 -0.01290 1.84510 A16 1.91354 0.00006 0.00000 0.00603 0.00609 1.91963 A17 1.74117 0.00028 0.00000 -0.00847 -0.00849 1.73267 A18 1.93947 0.00015 0.00000 0.00760 0.00765 1.94712 A19 1.91363 -0.00014 0.00000 0.00318 0.00330 1.91693 A20 1.87528 0.00048 0.00000 0.00158 0.00148 1.87676 A21 1.99987 -0.00022 0.00000 0.00036 0.00015 2.00002 A22 1.86887 -0.00020 0.00000 -0.00359 -0.00358 1.86529 A23 1.88516 0.00052 0.00000 0.01087 0.01078 1.89594 A24 1.91695 -0.00045 0.00000 -0.01288 -0.01270 1.90425 A25 1.96182 0.00273 0.00000 0.02703 0.02706 1.98888 A26 1.88194 -0.00063 0.00000 -0.00246 -0.00278 1.87915 A27 1.92695 -0.00118 0.00000 -0.01191 -0.01172 1.91523 A28 1.91119 -0.00078 0.00000 0.00148 0.00134 1.91253 A29 1.91716 -0.00064 0.00000 -0.01354 -0.01348 1.90368 A30 1.86171 0.00039 0.00000 -0.00172 -0.00176 1.85995 A31 1.79061 -0.00028 0.00000 -0.00906 -0.00903 1.78158 A32 1.97595 0.00036 0.00000 0.00115 0.00110 1.97705 A33 1.82853 -0.00043 0.00000 0.00177 0.00181 1.83035 A34 2.06721 -0.00014 0.00000 0.00305 0.00306 2.07027 A35 1.98701 -0.00054 0.00000 -0.00306 -0.00308 1.98393 A36 1.80566 0.00096 0.00000 0.00598 0.00592 1.81158 A37 1.53976 0.00188 0.00000 0.00899 0.00892 1.54868 A38 1.28267 -0.00106 0.00000 -0.02117 -0.02115 1.26152 A39 1.98690 -0.00053 0.00000 -0.00237 -0.00228 1.98462 A40 2.22157 0.00069 0.00000 -0.00210 -0.00207 2.21950 A41 1.91360 -0.00110 0.00000 -0.00273 -0.00280 1.91079 A42 2.14727 0.00041 0.00000 0.00551 0.00540 2.15267 A43 2.30329 -0.00012 0.00000 0.00102 0.00104 2.30434 A44 1.91858 0.00038 0.00000 -0.00329 -0.00334 1.91525 A45 2.06126 -0.00026 0.00000 0.00226 0.00228 2.06354 A46 2.39424 -0.00049 0.00000 0.00005 0.00008 2.39432 A47 1.89782 0.00133 0.00000 0.00120 0.00114 1.89896 A48 1.99111 -0.00084 0.00000 -0.00127 -0.00124 1.98987 A49 1.88383 -0.00159 0.00000 -0.00349 -0.00351 1.88032 D1 -0.00706 0.00022 0.00000 0.00956 0.00979 0.00273 D2 3.12094 0.00082 0.00000 0.02376 0.02402 -3.13822 D3 -3.13731 -0.00048 0.00000 -0.01291 -0.01302 3.13286 D4 -0.00930 0.00011 0.00000 0.00129 0.00121 -0.00809 D5 2.34223 -0.00019 0.00000 -0.02500 -0.02510 2.31713 D6 -0.81295 0.00041 0.00000 -0.01081 -0.01087 -0.82382 D7 -2.79555 -0.00085 0.00000 -0.04362 -0.04357 -2.83913 D8 1.37943 -0.00114 0.00000 -0.06057 -0.06049 1.31894 D9 -0.64819 -0.00060 0.00000 -0.05065 -0.05059 -0.69878 D10 0.33500 -0.00015 0.00000 -0.02164 -0.02153 0.31348 D11 -1.77319 -0.00044 0.00000 -0.03859 -0.03845 -1.81164 D12 2.48237 0.00010 0.00000 -0.02867 -0.02855 2.45382 D13 1.23447 -0.00073 0.00000 -0.01366 -0.01383 1.22064 D14 -0.87373 -0.00102 0.00000 -0.03061 -0.03075 -0.90448 D15 -2.90135 -0.00048 0.00000 -0.02070 -0.02085 -2.92220 D16 3.05010 0.00067 0.00000 -0.00496 -0.00476 3.04534 D17 0.78304 0.00039 0.00000 -0.00508 -0.00491 0.77813 D18 -1.30051 0.00025 0.00000 -0.00413 -0.00405 -1.30456 D19 0.96728 -0.00041 0.00000 -0.01584 -0.01588 0.95140 D20 -1.29978 -0.00069 0.00000 -0.01596 -0.01603 -1.31581 D21 2.89986 -0.00083 0.00000 -0.01502 -0.01517 2.88469 D22 -1.44912 0.00210 0.00000 0.01298 0.01305 -1.43607 D23 2.56701 0.00182 0.00000 0.01286 0.01290 2.57990 D24 0.48346 0.00168 0.00000 0.01381 0.01375 0.49722 D25 3.08328 -0.00012 0.00000 0.01385 0.01385 3.09713 D26 -0.00028 -0.00003 0.00000 0.01873 0.01867 0.01839 D27 -0.07159 0.00046 0.00000 0.02771 0.02775 -0.04384 D28 3.12804 0.00055 0.00000 0.03259 0.03257 -3.12257 D29 -2.55110 -0.00088 0.00000 -0.02728 -0.02720 -2.57830 D30 -0.32525 -0.00009 0.00000 -0.01329 -0.01325 -0.33850 D31 1.83748 -0.00009 0.00000 -0.01146 -0.01141 1.82607 D32 0.64850 -0.00081 0.00000 -0.02229 -0.02224 0.62625 D33 2.87435 -0.00003 0.00000 -0.00829 -0.00830 2.86605 D34 -1.24611 -0.00002 0.00000 -0.00646 -0.00645 -1.25256 D35 2.76587 0.00017 0.00000 0.00339 0.00350 2.76938 D36 -1.49201 0.00013 0.00000 0.00168 0.00182 -1.49018 D37 0.64315 -0.00024 0.00000 -0.01344 -0.01325 0.62989 D38 -1.26161 0.00054 0.00000 0.01541 0.01541 -1.24620 D39 0.76369 0.00050 0.00000 0.01370 0.01373 0.77742 D40 2.89884 0.00013 0.00000 -0.00142 -0.00134 2.89750 D41 0.64638 0.00098 0.00000 0.01247 0.01254 0.65891 D42 2.67168 0.00093 0.00000 0.01076 0.01085 2.68254 D43 -1.47635 0.00057 0.00000 -0.00436 -0.00422 -1.48057 D44 1.01447 -0.00094 0.00000 -0.01857 -0.01848 0.99599 D45 -1.23381 -0.00079 0.00000 -0.01652 -0.01645 -1.25026 D46 3.09428 -0.00184 0.00000 -0.02511 -0.02500 3.06928 D47 -1.04099 0.00018 0.00000 -0.01356 -0.01358 -1.05456 D48 2.99392 0.00033 0.00000 -0.01151 -0.01155 2.98237 D49 1.03882 -0.00072 0.00000 -0.02010 -0.02009 1.01873 D50 -3.05854 -0.00009 0.00000 -0.01893 -0.01899 -3.07753 D51 0.97637 0.00006 0.00000 -0.01688 -0.01696 0.95941 D52 -0.97873 -0.00099 0.00000 -0.02548 -0.02551 -1.00424 D53 -0.63112 -0.00022 0.00000 0.02205 0.02223 -0.60889 D54 1.46017 0.00021 0.00000 0.03737 0.03750 1.49767 D55 -2.78397 -0.00015 0.00000 0.02831 0.02842 -2.75554 D56 -2.76934 -0.00028 0.00000 0.00955 0.00965 -2.75969 D57 -0.67805 0.00015 0.00000 0.02487 0.02493 -0.65313 D58 1.36100 -0.00021 0.00000 0.01581 0.01584 1.37684 D59 1.48126 -0.00008 0.00000 0.01469 0.01481 1.49606 D60 -2.71064 0.00035 0.00000 0.03001 0.03008 -2.68056 D61 -0.67159 -0.00001 0.00000 0.02095 0.02100 -0.65059 D62 0.12874 -0.00013 0.00000 0.01614 0.01618 0.14492 D63 1.30870 -0.00018 0.00000 -0.00322 -0.00321 1.30549 D64 -1.87362 -0.00013 0.00000 0.01563 0.01561 -1.85801 D65 -1.96812 0.00006 0.00000 0.02531 0.02535 -1.94277 D66 -0.78816 0.00001 0.00000 0.00595 0.00596 -0.78220 D67 2.31270 0.00006 0.00000 0.02479 0.02478 2.33748 D68 2.09778 0.00007 0.00000 0.02211 0.02217 2.11995 D69 -3.00545 0.00002 0.00000 0.00275 0.00278 -3.00267 D70 0.09541 0.00007 0.00000 0.02160 0.02160 0.11702 D71 -1.14460 0.00040 0.00000 -0.01183 -0.01188 -1.15648 D72 1.98606 0.00038 0.00000 -0.01331 -0.01337 1.97269 D73 0.79776 -0.00043 0.00000 -0.02292 -0.02292 0.77484 D74 -2.35477 -0.00044 0.00000 -0.02441 -0.02440 -2.37918 D75 3.06461 -0.00024 0.00000 -0.01644 -0.01646 3.04815 D76 -0.08791 -0.00026 0.00000 -0.01792 -0.01795 -0.10586 D77 1.38196 -0.00127 0.00000 -0.02407 -0.02403 1.35793 D78 -1.76673 -0.00148 0.00000 -0.02690 -0.02681 -1.79354 D79 3.07476 0.00017 0.00000 -0.01588 -0.01592 3.05883 D80 -0.07394 -0.00004 0.00000 -0.01870 -0.01871 -0.09264 D81 -0.10549 0.00023 0.00000 0.00180 0.00183 -0.10366 D82 3.02901 0.00002 0.00000 -0.00102 -0.00095 3.02805 D83 0.04569 0.00011 0.00000 0.00661 0.00653 0.05222 D84 -3.10512 0.00010 0.00000 0.00535 0.00527 -3.09985 D85 0.01506 -0.00009 0.00000 0.00670 0.00670 0.02176 D86 -3.13182 -0.00025 0.00000 0.00460 0.00463 -3.12719 Item Value Threshold Converged? Maximum Force 0.005839 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.105715 0.001800 NO RMS Displacement 0.020961 0.001200 NO Predicted change in Energy=-7.141590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.359795 -1.417870 0.578807 2 1 0 -2.839560 -2.381773 0.817607 3 6 0 -2.782939 -0.667765 -0.475927 4 1 0 -3.616839 -1.010612 -1.110188 5 6 0 -2.168004 0.567729 -0.788876 6 1 0 -2.510830 1.125744 -1.675795 7 6 0 -1.073228 1.069748 -0.035963 8 1 0 -1.052254 2.194606 0.022667 9 6 0 -0.898318 0.476306 1.345527 10 1 0 0.159871 0.625262 1.693281 11 1 0 -1.557621 1.055338 2.048891 12 6 0 -1.238865 -0.999603 1.446880 13 1 0 -0.336838 -1.616431 1.162815 14 1 0 -1.474051 -1.249733 2.517611 15 6 0 0.289613 0.822479 -0.992556 16 1 0 0.022325 1.369715 -1.924786 17 6 0 0.667225 -0.545169 -1.090013 18 1 0 0.180744 -1.318778 -1.672385 19 6 0 1.438129 1.463166 -0.212460 20 6 0 1.853737 -0.774870 -0.298815 21 8 0 1.679162 2.624274 0.082806 22 8 0 2.544510 -1.731227 0.026566 23 8 0 2.317429 0.482279 0.215303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102864 0.000000 3 C 1.361680 2.148083 0.000000 4 H 2.144464 2.490109 1.102370 0.000000 5 C 2.418666 3.425104 1.415107 2.166454 0.000000 6 H 3.402354 4.315993 2.174949 2.471272 1.102514 7 C 2.867305 3.970076 2.477021 3.457139 1.420364 8 H 3.881873 4.976911 3.381869 4.258389 2.133127 9 C 2.512305 3.495102 2.859788 3.953710 2.485183 10 H 3.430037 4.336548 3.877823 4.979865 3.403441 11 H 2.986870 3.869517 3.293204 4.299803 2.943340 12 C 1.478168 2.206491 2.488266 3.491916 2.884169 13 H 2.114911 2.639798 3.093357 4.036331 3.454391 14 H 2.138171 2.456857 3.318606 4.220148 3.836352 15 C 3.808899 4.830698 3.453739 4.316761 2.479166 16 H 4.439944 5.457542 3.757662 4.424143 2.594420 17 C 3.565026 4.394276 3.506531 4.309321 3.060677 18 H 3.395883 4.056137 3.261710 3.851320 3.139445 19 C 4.832256 5.843220 4.735789 5.698965 3.760088 20 C 4.351726 5.084837 4.641294 5.535441 4.268153 21 O 5.735688 6.783752 5.573154 6.533242 4.448583 22 O 4.945237 5.480617 5.455746 6.306641 5.306405 23 O 5.061533 5.929595 5.273912 6.261085 4.597258 6 7 8 9 10 6 H 0.000000 7 C 2.181487 0.000000 8 H 2.480864 1.126580 0.000000 9 C 3.485736 1.513698 2.173985 0.000000 10 H 4.328256 2.169881 2.592883 1.123781 0.000000 11 H 3.845368 2.140434 2.378847 1.124579 1.805880 12 C 3.985736 2.551170 3.502310 1.518075 2.158092 13 H 4.505938 3.032309 4.041753 2.174441 2.356544 14 H 4.929753 3.472952 4.273890 2.164361 2.620081 15 C 2.898494 1.683315 2.171179 2.645307 2.696191 16 H 2.557028 2.204058 2.372285 3.512935 3.696422 17 C 3.638011 2.597721 3.420677 3.070210 3.061705 18 H 3.635969 3.155216 4.091132 3.673486 3.886829 19 C 4.224865 2.548107 2.606204 2.976610 2.442924 20 C 4.955588 3.469702 4.167244 3.441382 2.966141 21 O 4.784799 3.163275 2.765658 3.584918 2.982939 22 O 6.051180 4.575741 5.324368 4.297200 3.743993 23 O 5.225168 3.450335 3.784698 3.408588 2.619145 11 12 13 14 15 11 H 0.000000 12 C 2.164903 0.000000 13 H 3.068191 1.129081 0.000000 14 H 2.353728 1.124430 1.806432 0.000000 15 C 3.566076 3.406916 3.314566 4.441379 0.000000 16 H 4.287793 4.309570 4.310376 5.369873 1.113536 17 C 4.167047 3.205544 2.689047 4.253989 1.422164 18 H 4.744074 3.441944 2.897386 4.505462 2.249224 19 C 3.775520 3.998117 3.811274 4.826376 1.529091 20 C 4.527554 3.558391 2.764635 4.385422 2.340787 21 O 4.099245 4.848512 4.818118 5.556884 2.516687 22 O 5.355579 4.106884 3.099420 4.752470 3.555923 23 O 4.325096 4.044747 3.513900 4.761912 2.384679 16 17 18 19 20 16 H 0.000000 17 C 2.186212 0.000000 18 H 2.704958 1.083648 0.000000 19 C 2.223802 2.323317 3.384024 0.000000 20 C 3.255318 1.444496 2.231914 2.277936 0.000000 21 O 2.889542 3.527732 4.568766 1.222068 3.424951 22 O 4.448037 2.485495 2.940058 3.389006 1.223789 23 O 3.261138 2.341510 3.372328 1.385023 1.435182 21 22 23 21 O 0.000000 22 O 4.440989 0.000000 23 O 2.238992 2.233113 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.699053 -0.973022 0.235463 2 1 0 -3.404630 -1.818034 0.301990 3 6 0 -2.861589 0.002464 -0.700583 4 1 0 -3.705428 -0.034009 -1.408979 5 6 0 -1.956733 1.086572 -0.792630 6 1 0 -2.097650 1.833919 -1.590847 7 6 0 -0.831265 1.195939 0.066902 8 1 0 -0.554495 2.261962 0.303918 9 6 0 -0.896303 0.382583 1.341854 10 1 0 0.140420 0.221054 1.744345 11 1 0 -1.451405 0.993615 2.105517 12 6 0 -1.575718 -0.967135 1.196225 13 1 0 -0.823394 -1.733897 0.848504 14 1 0 -1.937248 -1.307269 2.205160 15 6 0 0.501126 0.771665 -0.870261 16 1 0 0.434194 1.497177 -1.712351 17 6 0 0.557582 -0.617265 -1.170657 18 1 0 -0.052605 -1.158045 -1.884466 19 6 0 1.708942 0.997267 0.039906 20 6 0 1.599876 -1.237775 -0.386336 21 8 0 2.190955 2.010752 0.523601 22 8 0 2.025667 -2.368812 -0.193675 23 8 0 2.304759 -0.217468 0.336063 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3106303 0.6954431 0.5680776 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.8659639508 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.005280 0.000923 0.006731 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.337101936510E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001541846 0.002265613 -0.001742354 2 1 0.000682614 -0.000013931 -0.000405895 3 6 0.000118977 0.000573001 0.000994812 4 1 0.000108222 -0.000055261 -0.000136494 5 6 -0.000678196 -0.001702546 0.000840035 6 1 -0.000350145 0.000130595 0.000335107 7 6 -0.002571856 0.000879247 0.000325148 8 1 0.000446086 0.000119081 -0.000221921 9 6 -0.000209146 -0.000886362 0.000260432 10 1 0.000032756 0.000118826 -0.000097956 11 1 -0.000196533 -0.000038966 -0.000025607 12 6 -0.000291165 -0.000383835 0.000308327 13 1 -0.000321511 -0.000191779 0.000401577 14 1 -0.000162860 0.000081257 0.000071828 15 6 0.001442092 0.001890913 -0.001087243 16 1 0.000008778 0.000169496 -0.000134736 17 6 -0.000500249 -0.002684399 -0.000594895 18 1 -0.000181727 -0.000061483 0.000301482 19 6 -0.000279128 0.000220032 0.000753123 20 6 0.001635915 -0.000394016 0.000032751 21 8 0.000094043 -0.000152033 -0.000220701 22 8 -0.000461303 0.000268365 0.000263434 23 8 0.000092490 -0.000151816 -0.000220254 ------------------------------------------------------------------- Cartesian Forces: Max 0.002684399 RMS 0.000808534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002384557 RMS 0.000403980 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 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00569 -0.00054 0.00566 0.00748 0.00965 Eigenvalues --- 0.01157 0.01338 0.01550 0.02225 0.02338 Eigenvalues --- 0.02535 0.03010 0.03064 0.03240 0.03394 Eigenvalues --- 0.03591 0.03607 0.03781 0.03920 0.04040 Eigenvalues --- 0.04301 0.04508 0.04648 0.05736 0.06184 Eigenvalues --- 0.06975 0.07120 0.07588 0.08371 0.08562 Eigenvalues --- 0.09465 0.09904 0.10104 0.12185 0.13154 Eigenvalues --- 0.14600 0.16162 0.17231 0.18418 0.23470 Eigenvalues --- 0.29244 0.31002 0.31071 0.31953 0.32236 Eigenvalues --- 0.32386 0.33069 0.34056 0.34391 0.35335 Eigenvalues --- 0.35874 0.36026 0.36465 0.37708 0.40686 Eigenvalues --- 0.41476 0.42949 0.45200 0.55113 0.60188 Eigenvalues --- 0.71417 1.18924 1.19917 Eigenvectors required to have negative eigenvalues: D8 R4 D9 D11 D7 1 0.24008 0.23942 0.22873 0.21497 0.21467 D12 D10 D60 D54 D57 1 0.20362 0.18956 -0.18415 -0.18400 -0.17968 RFO step: Lambda0=3.204514994D-04 Lambda=-8.35299292D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.08077092 RMS(Int)= 0.00432354 Iteration 2 RMS(Cart)= 0.00657178 RMS(Int)= 0.00078165 Iteration 3 RMS(Cart)= 0.00000954 RMS(Int)= 0.00078162 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08411 -0.00037 0.00000 0.00083 0.00083 2.08494 R2 2.57320 -0.00133 0.00000 0.00991 0.00933 2.58253 R3 2.79333 -0.00091 0.00000 -0.00153 -0.00027 2.79306 R4 6.73692 -0.00050 0.00000 -0.24696 -0.24720 6.48972 R5 2.08318 0.00001 0.00000 0.00092 0.00092 2.08410 R6 2.67416 -0.00151 0.00000 -0.01184 -0.01213 2.66204 R7 2.08345 -0.00009 0.00000 -0.00042 -0.00042 2.08303 R8 2.68410 0.00002 0.00000 0.02604 0.02633 2.71043 R9 2.12893 0.00012 0.00000 0.00348 0.00348 2.13241 R10 2.86047 0.00048 0.00000 0.00954 0.00872 2.86920 R11 3.18100 0.00238 0.00000 -0.10430 -0.10410 3.07691 R12 2.12364 0.00002 0.00000 -0.00069 -0.00069 2.12295 R13 2.12515 0.00008 0.00000 -0.00129 -0.00129 2.12385 R14 2.86875 -0.00054 0.00000 -0.00125 -0.00099 2.86775 R15 2.13365 -0.00025 0.00000 0.00190 0.00190 2.13555 R16 2.12487 0.00008 0.00000 -0.00114 -0.00114 2.12372 R17 2.10428 0.00019 0.00000 0.00767 0.00767 2.11194 R18 2.68750 0.00199 0.00000 0.01852 0.01869 2.70619 R19 2.88956 0.00015 0.00000 0.00441 0.00474 2.89431 R20 2.04780 -0.00004 0.00000 -0.00047 -0.00047 2.04733 R21 2.72970 0.00084 0.00000 -0.01049 -0.01083 2.71887 R22 2.30937 -0.00018 0.00000 0.00097 0.00097 2.31034 R23 2.61731 0.00051 0.00000 -0.00275 -0.00253 2.61479 R24 2.31263 -0.00040 0.00000 0.00253 0.00253 2.31516 R25 2.71210 0.00017 0.00000 0.00198 0.00179 2.71389 A1 2.11063 -0.00028 0.00000 -0.00320 -0.00346 2.10717 A2 2.03760 -0.00070 0.00000 0.00128 0.00245 2.04005 A3 2.32496 -0.00073 0.00000 -0.03855 -0.03834 2.28661 A4 2.13490 0.00098 0.00000 0.00202 0.00107 2.13597 A5 1.33504 0.00066 0.00000 -0.00376 -0.00467 1.33037 A6 1.11715 0.00066 0.00000 0.04324 0.04382 1.16097 A7 2.10530 0.00008 0.00000 -0.00654 -0.00616 2.09914 A8 2.11438 -0.00007 0.00000 0.00084 0.00007 2.11446 A9 2.06350 -0.00001 0.00000 0.00570 0.00608 2.06958 A10 2.07678 -0.00014 0.00000 0.00860 0.00843 2.08521 A11 2.12503 0.00008 0.00000 -0.00536 -0.00535 2.11968 A12 2.07969 0.00006 0.00000 -0.00452 -0.00462 2.07506 A13 1.97669 0.00024 0.00000 -0.01682 -0.01805 1.95864 A14 2.02004 -0.00046 0.00000 -0.02412 -0.02477 1.99527 A15 1.84510 0.00030 0.00000 0.01137 0.01082 1.85592 A16 1.91963 0.00010 0.00000 -0.01871 -0.01940 1.90023 A17 1.73267 -0.00010 0.00000 0.04531 0.04605 1.77872 A18 1.94712 -0.00003 0.00000 0.01612 0.01646 1.96358 A19 1.91693 0.00004 0.00000 0.00224 0.00302 1.91995 A20 1.87676 -0.00021 0.00000 -0.00026 0.00063 1.87739 A21 2.00002 0.00012 0.00000 -0.00824 -0.01103 1.98900 A22 1.86529 0.00007 0.00000 0.00242 0.00200 1.86729 A23 1.89594 -0.00007 0.00000 0.00165 0.00238 1.89832 A24 1.90425 0.00005 0.00000 0.00287 0.00378 1.90804 A25 1.98888 -0.00066 0.00000 -0.01068 -0.00984 1.97904 A26 1.87915 0.00002 0.00000 -0.00370 -0.00391 1.87524 A27 1.91523 0.00027 0.00000 0.00935 0.00902 1.92425 A28 1.91253 0.00039 0.00000 0.00016 -0.00061 1.91192 A29 1.90368 0.00017 0.00000 0.00627 0.00648 1.91016 A30 1.85995 -0.00017 0.00000 -0.00096 -0.00083 1.85913 A31 1.78158 0.00000 0.00000 0.02850 0.02855 1.81013 A32 1.97705 -0.00039 0.00000 0.01281 0.01077 1.98782 A33 1.83035 0.00042 0.00000 0.03000 0.03220 1.86255 A34 2.07027 0.00014 0.00000 -0.03366 -0.03312 2.03715 A35 1.98393 0.00008 0.00000 -0.02293 -0.02447 1.95946 A36 1.81158 -0.00021 0.00000 -0.00671 -0.00775 1.80383 A37 1.54868 -0.00024 0.00000 0.02495 0.02379 1.57247 A38 1.26152 -0.00003 0.00000 0.01796 0.02011 1.28163 A39 1.98462 0.00024 0.00000 -0.03609 -0.03726 1.94736 A40 2.21950 -0.00011 0.00000 -0.00433 -0.00534 2.21417 A41 1.91079 -0.00007 0.00000 0.00179 0.00286 1.91366 A42 2.15267 0.00018 0.00000 0.00220 0.00202 2.15469 A43 2.30434 0.00001 0.00000 -0.00252 -0.00274 2.30159 A44 1.91525 0.00002 0.00000 0.00268 0.00314 1.91838 A45 2.06354 -0.00003 0.00000 -0.00016 -0.00040 2.06314 A46 2.39432 0.00018 0.00000 0.00090 0.00112 2.39544 A47 1.89896 -0.00031 0.00000 0.00230 0.00180 1.90076 A48 1.98987 0.00013 0.00000 -0.00310 -0.00289 1.98699 A49 1.88032 0.00059 0.00000 0.00112 0.00115 1.88147 D1 0.00273 0.00003 0.00000 0.01508 0.01522 0.01795 D2 -3.13822 0.00002 0.00000 0.01808 0.01867 -3.11955 D3 3.13286 0.00030 0.00000 0.02533 0.02541 -3.12492 D4 -0.00809 0.00028 0.00000 0.02833 0.02886 0.02077 D5 2.31713 -0.00050 0.00000 -0.03364 -0.03350 2.28364 D6 -0.82382 -0.00052 0.00000 -0.03064 -0.03005 -0.85387 D7 -2.83913 -0.00013 0.00000 0.00451 0.00430 -2.83483 D8 1.31894 -0.00023 0.00000 0.01391 0.01413 1.33307 D9 -0.69878 -0.00018 0.00000 0.01218 0.01254 -0.68624 D10 0.31348 -0.00039 0.00000 -0.00530 -0.00549 0.30799 D11 -1.81164 -0.00048 0.00000 0.00410 0.00435 -1.80730 D12 2.45382 -0.00043 0.00000 0.00236 0.00276 2.45658 D13 1.22064 0.00037 0.00000 0.03755 0.03582 1.25646 D14 -0.90448 0.00027 0.00000 0.04695 0.04565 -0.85883 D15 -2.92220 0.00033 0.00000 0.04522 0.04407 -2.87814 D16 3.04534 -0.00003 0.00000 0.05672 0.05720 3.10254 D17 0.77813 -0.00002 0.00000 0.07761 0.07799 0.85612 D18 -1.30456 -0.00018 0.00000 0.06505 0.06531 -1.23925 D19 0.95140 -0.00007 0.00000 0.07495 0.07504 1.02643 D20 -1.31581 -0.00006 0.00000 0.09584 0.09583 -1.21998 D21 2.88469 -0.00022 0.00000 0.08328 0.08314 2.96783 D22 -1.43607 -0.00024 0.00000 0.10608 0.10545 -1.33062 D23 2.57990 -0.00024 0.00000 0.12697 0.12624 2.70614 D24 0.49722 -0.00040 0.00000 0.11440 0.11356 0.61077 D25 3.09713 0.00011 0.00000 -0.01029 -0.01085 3.08628 D26 0.01839 0.00008 0.00000 0.01362 0.01361 0.03200 D27 -0.04384 0.00009 0.00000 -0.00736 -0.00745 -0.05129 D28 -3.12257 0.00006 0.00000 0.01655 0.01700 -3.10557 D29 -2.57830 -0.00014 0.00000 -0.00551 -0.00639 -2.58470 D30 -0.33850 -0.00019 0.00000 -0.07105 -0.07116 -0.40966 D31 1.82607 -0.00029 0.00000 -0.05745 -0.05821 1.76786 D32 0.62625 -0.00016 0.00000 0.01798 0.01746 0.64372 D33 2.86605 -0.00021 0.00000 -0.04756 -0.04730 2.81875 D34 -1.25256 -0.00032 0.00000 -0.03396 -0.03435 -1.28691 D35 2.76938 0.00016 0.00000 0.08966 0.08887 2.85825 D36 -1.49018 0.00015 0.00000 0.09357 0.09319 -1.39699 D37 0.62989 0.00014 0.00000 0.09168 0.09134 0.72124 D38 -1.24620 0.00019 0.00000 0.02723 0.02700 -1.21920 D39 0.77742 0.00018 0.00000 0.03114 0.03133 0.80875 D40 2.89750 0.00017 0.00000 0.02926 0.02947 2.92698 D41 0.65891 0.00012 0.00000 0.07962 0.08009 0.73901 D42 2.68254 0.00011 0.00000 0.08354 0.08442 2.76696 D43 -1.48057 0.00010 0.00000 0.08165 0.08257 -1.39800 D44 0.99599 0.00027 0.00000 0.09663 0.09583 1.09182 D45 -1.25026 0.00033 0.00000 0.11026 0.10977 -1.14049 D46 3.06928 0.00052 0.00000 0.09497 0.09463 -3.11927 D47 -1.05456 -0.00006 0.00000 0.09298 0.09238 -0.96218 D48 2.98237 0.00001 0.00000 0.10661 0.10632 3.08870 D49 1.01873 0.00019 0.00000 0.09132 0.09119 1.10992 D50 -3.07753 -0.00011 0.00000 0.08476 0.08305 -2.99448 D51 0.95941 -0.00005 0.00000 0.09839 0.09699 1.05640 D52 -1.00424 0.00014 0.00000 0.08310 0.08185 -0.92238 D53 -0.60889 0.00026 0.00000 -0.05603 -0.05605 -0.66495 D54 1.49767 0.00014 0.00000 -0.06791 -0.06808 1.42960 D55 -2.75554 0.00025 0.00000 -0.06542 -0.06572 -2.82127 D56 -2.75969 0.00019 0.00000 -0.05443 -0.05408 -2.81377 D57 -0.65313 0.00006 0.00000 -0.06631 -0.06610 -0.71923 D58 1.37684 0.00017 0.00000 -0.06382 -0.06375 1.31309 D59 1.49606 0.00011 0.00000 -0.05979 -0.05987 1.43619 D60 -2.68056 -0.00002 0.00000 -0.07168 -0.07190 -2.75246 D61 -0.65059 0.00009 0.00000 -0.06918 -0.06954 -0.72013 D62 0.14492 -0.00014 0.00000 -0.07522 -0.07824 0.06668 D63 1.30549 -0.00035 0.00000 -0.02941 -0.03109 1.27440 D64 -1.85801 -0.00030 0.00000 -0.04633 -0.04788 -1.90589 D65 -1.94277 0.00008 0.00000 -0.09905 -0.10035 -2.04312 D66 -0.78220 -0.00012 0.00000 -0.05323 -0.05320 -0.83540 D67 2.33748 -0.00007 0.00000 -0.07015 -0.06999 2.26749 D68 2.11995 0.00006 0.00000 -0.03794 -0.03967 2.08028 D69 -3.00267 -0.00014 0.00000 0.00787 0.00748 -2.99519 D70 0.11702 -0.00010 0.00000 -0.00905 -0.00931 0.10771 D71 -1.15648 -0.00033 0.00000 0.03269 0.03191 -1.12457 D72 1.97269 -0.00017 0.00000 0.03236 0.03138 2.00407 D73 0.77484 -0.00006 0.00000 0.07310 0.07250 0.84734 D74 -2.37918 0.00011 0.00000 0.07277 0.07197 -2.30721 D75 3.04815 0.00001 0.00000 0.00844 0.00919 3.05734 D76 -0.10586 0.00018 0.00000 0.00811 0.00866 -0.09721 D77 1.35793 -0.00003 0.00000 -0.02237 -0.02115 1.33678 D78 -1.79354 0.00023 0.00000 -0.00792 -0.00637 -1.79991 D79 3.05883 -0.00024 0.00000 -0.00730 -0.00770 3.05113 D80 -0.09264 0.00002 0.00000 0.00715 0.00708 -0.08556 D81 -0.10366 -0.00020 0.00000 -0.02353 -0.02391 -0.12757 D82 3.02805 0.00006 0.00000 -0.00909 -0.00913 3.01892 D83 0.05222 -0.00014 0.00000 -0.00327 -0.00385 0.04837 D84 -3.09985 0.00000 0.00000 -0.00357 -0.00432 -3.10417 D85 0.02176 0.00012 0.00000 -0.00187 -0.00151 0.02025 D86 -3.12719 0.00031 0.00000 0.00889 0.00948 -3.11771 Item Value Threshold Converged? Maximum Force 0.002385 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.308231 0.001800 NO RMS Displacement 0.083037 0.001200 NO Predicted change in Energy=-2.720991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259950 -1.428890 0.576659 2 1 0 -2.685620 -2.419901 0.808995 3 6 0 -2.722249 -0.701454 -0.483886 4 1 0 -3.540919 -1.091938 -1.111258 5 6 0 -2.167275 0.553034 -0.804312 6 1 0 -2.525165 1.092504 -1.696465 7 6 0 -1.071763 1.099561 -0.057066 8 1 0 -1.106886 2.226480 -0.010646 9 6 0 -0.943091 0.553608 1.353839 10 1 0 0.075538 0.788370 1.765361 11 1 0 -1.689584 1.094900 1.996405 12 6 0 -1.179829 -0.941592 1.460082 13 1 0 -0.235749 -1.494848 1.177742 14 1 0 -1.400306 -1.210445 2.528768 15 6 0 0.265382 0.841439 -0.949561 16 1 0 0.078335 1.427472 -1.882616 17 6 0 0.595060 -0.542464 -1.113603 18 1 0 0.079271 -1.264149 -1.735610 19 6 0 1.445708 1.393177 -0.144442 20 6 0 1.777180 -0.851425 -0.353881 21 8 0 1.730761 2.527064 0.212974 22 8 0 2.433202 -1.848183 -0.076308 23 8 0 2.291552 0.360492 0.219828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103303 0.000000 3 C 1.366616 2.150801 0.000000 4 H 2.145573 2.486442 1.102857 0.000000 5 C 2.417373 3.421956 1.408690 2.164958 0.000000 6 H 3.405123 4.317414 2.174276 2.479114 1.102294 7 C 2.864691 3.967519 2.479905 3.465648 1.434299 8 H 3.877656 4.975246 3.377299 4.260019 2.134187 9 C 2.503683 3.489272 2.849179 3.941223 2.481178 10 H 3.432748 4.339543 3.886682 4.988913 3.418891 11 H 2.951357 3.841335 3.231892 4.226969 2.892373 12 C 1.478025 2.208330 2.493138 3.494158 2.887289 13 H 2.112591 2.644534 3.094053 4.040545 3.442841 14 H 2.144163 2.464231 3.329067 4.224459 3.848054 15 C 3.723042 4.736799 3.394600 4.272238 2.453996 16 H 4.435586 5.448532 3.785769 4.476765 2.640104 17 C 3.434212 4.240755 3.380290 4.172319 2.987687 18 H 3.293279 3.931335 3.119608 3.677669 3.035859 19 C 4.713380 5.702322 4.677025 5.654819 3.767614 20 C 4.183036 4.871240 4.503804 5.377141 4.211190 21 O 5.630951 6.658237 5.544208 6.530036 4.486240 22 O 4.756874 5.226180 5.297149 6.110086 5.240251 23 O 4.903609 5.731487 5.173117 6.156221 4.578981 6 7 8 9 10 6 H 0.000000 7 C 2.190903 0.000000 8 H 2.477782 1.128422 0.000000 9 C 3.478179 1.518313 2.164983 0.000000 10 H 4.340553 2.175863 2.573031 1.123418 0.000000 11 H 3.786224 2.144404 2.376608 1.123895 1.806377 12 C 3.988893 2.545529 3.493571 1.517549 2.159146 13 H 4.494095 2.992429 4.002428 2.174285 2.378084 14 H 4.941809 3.482902 4.283360 2.168268 2.599263 15 C 2.899665 1.628230 2.164029 2.617042 2.722069 16 H 2.631553 2.182404 2.355299 3.504510 3.703538 17 C 3.570526 2.567258 3.432227 3.107338 3.213947 18 H 3.512611 3.119217 4.070253 3.727488 4.058281 19 C 4.273993 2.536041 2.688499 2.942122 2.427036 20 C 4.908316 3.465678 4.231919 3.505752 3.174224 21 O 4.880249 3.156712 2.862271 3.513628 2.858797 22 O 5.988152 4.579776 5.398093 4.383295 3.987698 23 O 5.235340 3.454675 3.883865 3.433102 2.735410 11 12 13 14 15 11 H 0.000000 12 C 2.166746 0.000000 13 H 3.080688 1.130086 0.000000 14 H 2.383633 1.123824 1.806197 0.000000 15 C 3.544694 3.327794 3.199186 4.368469 0.000000 16 H 4.275856 4.285916 4.243159 5.348392 1.117593 17 C 4.191981 3.151727 2.616780 4.206489 1.432056 18 H 4.756248 3.449902 2.939402 4.514084 2.255219 19 C 3.808182 3.862523 3.593906 4.693048 1.531601 20 C 4.618493 3.470230 2.609933 4.305227 2.346519 21 O 4.114666 4.696635 4.579707 5.397727 2.517967 22 O 5.473138 4.029441 2.969981 4.678559 3.563156 23 O 4.420976 3.909493 3.278283 4.629132 2.388334 16 17 18 19 20 16 H 0.000000 17 C 2.176933 0.000000 18 H 2.695633 1.083402 0.000000 19 C 2.211817 2.325851 3.385314 0.000000 20 C 3.227456 1.438764 2.227647 2.278591 0.000000 21 O 2.886366 3.531519 4.571400 1.222580 3.426028 22 O 4.420188 2.481864 2.938600 3.389130 1.225128 23 O 3.233735 2.339113 3.370071 1.383685 1.436127 21 22 23 21 O 0.000000 22 O 4.440709 0.000000 23 O 2.237983 2.232937 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.569503 -1.017795 0.326921 2 1 0 -3.208721 -1.907890 0.455010 3 6 0 -2.800618 -0.132214 -0.687954 4 1 0 -3.642690 -0.289934 -1.382456 5 6 0 -1.974079 0.992972 -0.875569 6 1 0 -2.153579 1.660692 -1.734044 7 6 0 -0.836435 1.234137 -0.036033 8 1 0 -0.635279 2.335611 0.104067 9 6 0 -0.914162 0.571640 1.327906 10 1 0 0.103451 0.550368 1.803383 11 1 0 -1.567810 1.212790 1.979681 12 6 0 -1.467869 -0.840934 1.296292 13 1 0 -0.646437 -1.562698 1.010982 14 1 0 -1.806269 -1.133270 2.327314 15 6 0 0.468768 0.759543 -0.885938 16 1 0 0.468301 1.438731 -1.773472 17 6 0 0.507897 -0.647112 -1.151599 18 1 0 -0.109115 -1.193066 -1.855155 19 6 0 1.686641 0.983254 0.015473 20 6 0 1.548338 -1.258538 -0.368220 21 8 0 2.182221 1.999696 0.480172 22 8 0 1.960175 -2.390922 -0.146777 23 8 0 2.270639 -0.231406 0.328732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2933592 0.7187704 0.5858827 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 461.5582705462 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999596 0.027987 -0.004058 -0.002696 Ang= 3.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.338359685777E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001979993 0.002193603 -0.001225549 2 1 0.000909130 -0.000002722 -0.000542007 3 6 -0.000594751 0.001553628 0.001541079 4 1 0.000438810 -0.000029049 -0.000367901 5 6 -0.000329341 -0.002525234 -0.000073104 6 1 -0.000683282 0.000305453 0.000642990 7 6 -0.003487116 0.001267425 0.000599891 8 1 0.000622317 0.000125993 -0.000504454 9 6 0.000368495 -0.001354599 0.000161432 10 1 0.000034412 0.000277609 -0.000344952 11 1 -0.000161359 -0.000209136 0.000208937 12 6 -0.000261094 -0.000411221 -0.000591248 13 1 -0.000329887 -0.000478192 0.001144501 14 1 -0.000750836 0.000242012 0.000007875 15 6 0.001408704 0.004170298 -0.000442004 16 1 -0.000053628 0.000308582 -0.000118509 17 6 -0.000430026 -0.005659736 -0.000965608 18 1 -0.000199696 0.000299320 0.000332853 19 6 -0.000129943 0.000083716 0.000960926 20 6 0.002080107 -0.000545965 -0.000264511 21 8 0.000121635 -0.000228664 -0.000338134 22 8 -0.000482487 0.000400461 0.000334438 23 8 -0.000070156 0.000216420 -0.000156940 ------------------------------------------------------------------- Cartesian Forces: Max 0.005659736 RMS 0.001226024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003952084 RMS 0.000556884 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 17 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00018 0.00147 0.00554 0.00743 0.00907 Eigenvalues --- 0.01198 0.01211 0.01510 0.02232 0.02243 Eigenvalues --- 0.02539 0.03007 0.03069 0.03171 0.03350 Eigenvalues --- 0.03605 0.03653 0.03799 0.03931 0.04036 Eigenvalues --- 0.04299 0.04521 0.04675 0.05780 0.06178 Eigenvalues --- 0.06978 0.07151 0.07589 0.08420 0.08588 Eigenvalues --- 0.09462 0.09908 0.10133 0.12307 0.13164 Eigenvalues --- 0.14622 0.16130 0.17334 0.18276 0.23487 Eigenvalues --- 0.29262 0.31072 0.31076 0.31961 0.32236 Eigenvalues --- 0.32386 0.33059 0.34064 0.34424 0.35305 Eigenvalues --- 0.35891 0.35988 0.36473 0.37692 0.40776 Eigenvalues --- 0.41524 0.42961 0.45262 0.55289 0.60207 Eigenvalues --- 0.71519 1.18924 1.19920 Eigenvectors required to have negative eigenvalues: R4 D23 D24 D22 D30 1 -0.54448 0.20357 0.18441 0.16549 -0.15454 R11 D31 D45 D37 D43 1 -0.15228 -0.14791 0.14017 0.13428 0.13278 RFO step: Lambda0=7.359376424D-04 Lambda=-9.84281941D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.08225325 RMS(Int)= 0.00326151 Iteration 2 RMS(Cart)= 0.00479802 RMS(Int)= 0.00082585 Iteration 3 RMS(Cart)= 0.00000576 RMS(Int)= 0.00082584 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08494 -0.00046 0.00000 -0.00088 -0.00088 2.08406 R2 2.58253 -0.00088 0.00000 -0.01166 -0.01222 2.57031 R3 2.79306 -0.00145 0.00000 -0.00163 -0.00047 2.79259 R4 6.48972 -0.00046 0.00000 0.23464 0.23439 6.72411 R5 2.08410 -0.00011 0.00000 -0.00070 -0.00070 2.08340 R6 2.66204 -0.00180 0.00000 0.01167 0.01149 2.67353 R7 2.08303 -0.00015 0.00000 0.00035 0.00035 2.08338 R8 2.71043 0.00028 0.00000 -0.02798 -0.02761 2.68283 R9 2.13241 0.00009 0.00000 -0.00435 -0.00435 2.12806 R10 2.86920 0.00062 0.00000 -0.00664 -0.00741 2.86178 R11 3.07691 0.00242 0.00000 0.11991 0.11999 3.19690 R12 2.12295 -0.00004 0.00000 0.00061 0.00061 2.12357 R13 2.12385 0.00013 0.00000 0.00154 0.00154 2.12540 R14 2.86775 -0.00058 0.00000 0.00067 0.00092 2.86867 R15 2.13555 -0.00033 0.00000 -0.00214 -0.00214 2.13341 R16 2.12372 0.00010 0.00000 0.00099 0.00099 2.12472 R17 2.11194 0.00027 0.00000 -0.00856 -0.00856 2.10339 R18 2.70619 0.00395 0.00000 -0.02068 -0.02045 2.68575 R19 2.89431 0.00014 0.00000 -0.00585 -0.00548 2.88882 R20 2.04733 -0.00030 0.00000 0.00076 0.00076 2.04810 R21 2.71887 0.00101 0.00000 0.01335 0.01299 2.73186 R22 2.31034 -0.00028 0.00000 -0.00118 -0.00118 2.30916 R23 2.61479 0.00048 0.00000 0.00318 0.00339 2.61818 R24 2.31516 -0.00051 0.00000 -0.00280 -0.00280 2.31236 R25 2.71389 0.00055 0.00000 -0.00276 -0.00299 2.71089 A1 2.10717 -0.00022 0.00000 0.00184 0.00182 2.10898 A2 2.04005 -0.00077 0.00000 -0.00583 -0.00500 2.03505 A3 2.28661 -0.00093 0.00000 0.02748 0.02783 2.31444 A4 2.13597 0.00099 0.00000 0.00397 0.00311 2.13908 A5 1.33037 0.00074 0.00000 0.01060 0.00954 1.33991 A6 1.16097 0.00080 0.00000 -0.03998 -0.03947 1.12150 A7 2.09914 0.00016 0.00000 0.00642 0.00680 2.10594 A8 2.11446 0.00010 0.00000 -0.00087 -0.00163 2.11283 A9 2.06958 -0.00026 0.00000 -0.00555 -0.00517 2.06441 A10 2.08521 -0.00009 0.00000 -0.00891 -0.00913 2.07608 A11 2.11968 -0.00007 0.00000 0.00522 0.00530 2.12498 A12 2.07506 0.00018 0.00000 0.00547 0.00533 2.08039 A13 1.95864 0.00025 0.00000 0.02464 0.02327 1.98190 A14 1.99527 -0.00055 0.00000 0.02450 0.02386 2.01913 A15 1.85592 0.00040 0.00000 -0.01145 -0.01205 1.84387 A16 1.90023 0.00029 0.00000 0.02150 0.02050 1.92074 A17 1.77872 -0.00025 0.00000 -0.05174 -0.05072 1.72800 A18 1.96358 -0.00010 0.00000 -0.01692 -0.01672 1.94686 A19 1.91995 -0.00007 0.00000 -0.00358 -0.00285 1.91709 A20 1.87739 -0.00024 0.00000 -0.00418 -0.00330 1.87410 A21 1.98900 0.00034 0.00000 0.01454 0.01184 2.00084 A22 1.86729 0.00011 0.00000 -0.00054 -0.00096 1.86633 A23 1.89832 0.00005 0.00000 -0.00262 -0.00197 1.89635 A24 1.90804 -0.00020 0.00000 -0.00448 -0.00353 1.90451 A25 1.97904 -0.00070 0.00000 0.00703 0.00777 1.98681 A26 1.87524 0.00015 0.00000 0.00231 0.00216 1.87740 A27 1.92425 0.00009 0.00000 -0.00598 -0.00630 1.91794 A28 1.91192 0.00055 0.00000 0.00206 0.00133 1.91325 A29 1.91016 0.00019 0.00000 -0.00537 -0.00511 1.90505 A30 1.85913 -0.00025 0.00000 -0.00026 -0.00014 1.85899 A31 1.81013 -0.00011 0.00000 -0.03189 -0.03169 1.77844 A32 1.98782 -0.00060 0.00000 -0.00853 -0.01082 1.97700 A33 1.86255 0.00079 0.00000 -0.04006 -0.03767 1.82487 A34 2.03715 0.00031 0.00000 0.03598 0.03639 2.07354 A35 1.95946 0.00006 0.00000 0.02972 0.02781 1.98727 A36 1.80383 -0.00038 0.00000 0.00980 0.00870 1.81252 A37 1.57247 -0.00043 0.00000 -0.02116 -0.02238 1.55009 A38 1.28163 0.00000 0.00000 -0.02541 -0.02299 1.25864 A39 1.94736 0.00052 0.00000 0.03534 0.03414 1.98151 A40 2.21417 -0.00019 0.00000 0.01071 0.00955 2.22371 A41 1.91366 -0.00028 0.00000 -0.00469 -0.00362 1.91004 A42 2.15469 0.00047 0.00000 -0.00519 -0.00535 2.14934 A43 2.30159 -0.00001 0.00000 0.00378 0.00353 2.30512 A44 1.91838 0.00010 0.00000 -0.00396 -0.00346 1.91492 A45 2.06314 -0.00008 0.00000 0.00022 -0.00004 2.06311 A46 2.39544 0.00034 0.00000 -0.00211 -0.00188 2.39356 A47 1.90076 -0.00044 0.00000 -0.00139 -0.00190 1.89886 A48 1.98699 0.00010 0.00000 0.00354 0.00377 1.99076 A49 1.88147 0.00103 0.00000 -0.00116 -0.00115 1.88032 D1 0.01795 -0.00008 0.00000 -0.01142 -0.01132 0.00663 D2 -3.11955 -0.00001 0.00000 -0.01375 -0.01307 -3.13262 D3 -3.12492 0.00030 0.00000 -0.02343 -0.02345 3.13482 D4 0.02077 0.00037 0.00000 -0.02576 -0.02521 -0.00444 D5 2.28364 -0.00079 0.00000 0.02728 0.02744 2.31108 D6 -0.85387 -0.00072 0.00000 0.02494 0.02569 -0.82818 D7 -2.83483 -0.00014 0.00000 -0.01405 -0.01430 -2.84913 D8 1.33307 -0.00049 0.00000 -0.02268 -0.02245 1.31062 D9 -0.68624 -0.00033 0.00000 -0.02052 -0.02017 -0.70641 D10 0.30799 -0.00050 0.00000 -0.00248 -0.00265 0.30534 D11 -1.80730 -0.00086 0.00000 -0.01112 -0.01081 -1.81810 D12 2.45658 -0.00070 0.00000 -0.00896 -0.00853 2.44805 D13 1.25646 0.00053 0.00000 -0.03372 -0.03554 1.22092 D14 -0.85883 0.00017 0.00000 -0.04235 -0.04369 -0.90252 D15 -2.87814 0.00034 0.00000 -0.04019 -0.04141 -2.91955 D16 3.10254 0.00002 0.00000 -0.06384 -0.06352 3.03903 D17 0.85612 0.00007 0.00000 -0.08934 -0.08915 0.76697 D18 -1.23925 -0.00038 0.00000 -0.07243 -0.07226 -1.31150 D19 1.02643 -0.00013 0.00000 -0.08093 -0.08088 0.94556 D20 -1.21998 -0.00009 0.00000 -0.10643 -0.10651 -1.32649 D21 2.96783 -0.00053 0.00000 -0.08952 -0.08962 2.87821 D22 -1.33062 -0.00019 0.00000 -0.10841 -0.10874 -1.43936 D23 2.70614 -0.00015 0.00000 -0.13391 -0.13437 2.57178 D24 0.61077 -0.00060 0.00000 -0.11700 -0.11747 0.49330 D25 3.08628 0.00030 0.00000 0.01531 0.01453 3.10081 D26 0.03200 -0.00003 0.00000 -0.00889 -0.00903 0.02297 D27 -0.05129 0.00036 0.00000 0.01299 0.01279 -0.03850 D28 -3.10557 0.00003 0.00000 -0.01121 -0.01077 -3.11634 D29 -2.58470 -0.00009 0.00000 -0.00561 -0.00671 -2.59141 D30 -0.40966 0.00007 0.00000 0.06399 0.06381 -0.34584 D31 1.76786 -0.00013 0.00000 0.05003 0.04899 1.81686 D32 0.64372 -0.00041 0.00000 -0.02897 -0.02963 0.61409 D33 2.81875 -0.00025 0.00000 0.04063 0.04090 2.85965 D34 -1.28691 -0.00044 0.00000 0.02667 0.02608 -1.26083 D35 2.85825 0.00022 0.00000 -0.08378 -0.08462 2.77363 D36 -1.39699 0.00017 0.00000 -0.08868 -0.08910 -1.48610 D37 0.72124 -0.00004 0.00000 -0.08802 -0.08835 0.63289 D38 -1.21920 0.00037 0.00000 -0.01488 -0.01511 -1.23432 D39 0.80875 0.00032 0.00000 -0.01977 -0.01960 0.78915 D40 2.92698 0.00011 0.00000 -0.01911 -0.01885 2.90813 D41 0.73901 0.00018 0.00000 -0.07391 -0.07332 0.66568 D42 2.76696 0.00013 0.00000 -0.07880 -0.07781 2.68915 D43 -1.39800 -0.00008 0.00000 -0.07814 -0.07705 -1.47505 D44 1.09182 0.00028 0.00000 -0.09866 -0.09954 0.99228 D45 -1.14049 0.00036 0.00000 -0.11498 -0.11527 -1.25576 D46 -3.11927 0.00064 0.00000 -0.09788 -0.09808 3.06583 D47 -0.96218 -0.00004 0.00000 -0.09875 -0.09950 -1.06168 D48 3.08870 0.00004 0.00000 -0.11507 -0.11523 2.97347 D49 1.10992 0.00032 0.00000 -0.09797 -0.09804 1.01187 D50 -2.99448 -0.00020 0.00000 -0.08705 -0.08892 -3.08339 D51 1.05640 -0.00012 0.00000 -0.10337 -0.10465 0.95175 D52 -0.92238 0.00017 0.00000 -0.08627 -0.08746 -1.00984 D53 -0.66495 0.00036 0.00000 0.06117 0.06111 -0.60384 D54 1.42960 0.00047 0.00000 0.07022 0.07000 1.49960 D55 -2.82127 0.00060 0.00000 0.06801 0.06767 -2.75360 D56 -2.81377 0.00018 0.00000 0.05768 0.05803 -2.75574 D57 -0.71923 0.00029 0.00000 0.06672 0.06692 -0.65231 D58 1.31309 0.00042 0.00000 0.06451 0.06459 1.37768 D59 1.43619 0.00013 0.00000 0.06229 0.06222 1.49841 D60 -2.75246 0.00025 0.00000 0.07133 0.07112 -2.68134 D61 -0.72013 0.00038 0.00000 0.06912 0.06878 -0.65135 D62 0.06668 -0.00025 0.00000 0.08667 0.08350 0.15018 D63 1.27440 -0.00054 0.00000 0.03412 0.03226 1.30666 D64 -1.90589 -0.00060 0.00000 0.05770 0.05604 -1.84985 D65 -2.04312 0.00016 0.00000 0.10873 0.10741 -1.93571 D66 -0.83540 -0.00013 0.00000 0.05618 0.05617 -0.77923 D67 2.26749 -0.00019 0.00000 0.07976 0.07995 2.34744 D68 2.08028 0.00018 0.00000 0.04081 0.03900 2.11928 D69 -2.99519 -0.00011 0.00000 -0.01174 -0.01223 -3.00742 D70 0.10771 -0.00017 0.00000 0.01184 0.01155 0.11925 D71 -1.12457 -0.00046 0.00000 -0.03536 -0.03621 -1.16079 D72 2.00407 -0.00026 0.00000 -0.03192 -0.03303 1.97103 D73 0.84734 -0.00012 0.00000 -0.08140 -0.08214 0.76520 D74 -2.30721 0.00009 0.00000 -0.07796 -0.07895 -2.38616 D75 3.05734 0.00005 0.00000 -0.01236 -0.01151 3.04583 D76 -0.09721 0.00025 0.00000 -0.00892 -0.00833 -0.10554 D77 1.33678 0.00013 0.00000 0.01150 0.01281 1.34959 D78 -1.79991 0.00049 0.00000 0.00071 0.00234 -1.79757 D79 3.05113 -0.00027 0.00000 -0.00027 -0.00066 3.05048 D80 -0.08556 0.00009 0.00000 -0.01106 -0.01112 -0.09668 D81 -0.12757 -0.00035 0.00000 0.02277 0.02230 -0.10527 D82 3.01892 0.00001 0.00000 0.01198 0.01183 3.03075 D83 0.04837 -0.00016 0.00000 0.00163 0.00098 0.04936 D84 -3.10417 0.00001 0.00000 0.00457 0.00370 -3.10047 D85 0.02025 0.00012 0.00000 0.00533 0.00572 0.02597 D86 -3.11771 0.00038 0.00000 -0.00267 -0.00206 -3.11977 Item Value Threshold Converged? Maximum Force 0.003952 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.307355 0.001800 NO RMS Displacement 0.084072 0.001200 NO Predicted change in Energy=-4.802816D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354599 -1.417034 0.572782 2 1 0 -2.827485 -2.386198 0.803769 3 6 0 -2.782263 -0.665193 -0.476904 4 1 0 -3.614746 -1.009162 -1.112621 5 6 0 -2.171927 0.573676 -0.783941 6 1 0 -2.520386 1.136240 -1.665732 7 6 0 -1.075124 1.072586 -0.033186 8 1 0 -1.044073 2.196753 0.025398 9 6 0 -0.898915 0.475672 1.347401 10 1 0 0.158916 0.625725 1.695649 11 1 0 -1.560199 1.053497 2.050109 12 6 0 -1.237902 -1.000704 1.446556 13 1 0 -0.335378 -1.616781 1.162942 14 1 0 -1.474294 -1.253848 2.516229 15 6 0 0.291065 0.819834 -0.998368 16 1 0 0.018223 1.365140 -1.929555 17 6 0 0.668124 -0.547342 -1.090919 18 1 0 0.183179 -1.326515 -1.667420 19 6 0 1.437227 1.463523 -0.218049 20 6 0 1.852092 -0.774898 -0.293225 21 8 0 1.678947 2.625572 0.072439 22 8 0 2.536891 -1.731620 0.042997 23 8 0 2.316231 0.483892 0.214647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102840 0.000000 3 C 1.360148 2.145699 0.000000 4 H 2.143575 2.487681 1.102488 0.000000 5 C 2.415987 3.422197 1.414771 2.166826 0.000000 6 H 3.399653 4.312808 2.174179 2.471094 1.102478 7 C 2.863994 3.966668 2.476103 3.456665 1.419690 8 H 3.882855 4.978942 3.385904 4.263958 2.135758 9 C 2.510256 3.493597 2.859486 3.953755 2.484508 10 H 3.428039 4.334250 3.877756 4.979936 3.403513 11 H 2.986149 3.871805 3.291372 4.298672 2.938754 12 C 1.477777 2.204437 2.489441 3.492685 2.885514 13 H 2.113159 2.632794 3.095458 4.037529 3.458521 14 H 2.139755 2.458833 3.319057 4.220185 3.836360 15 C 3.804159 4.822001 3.452908 4.314353 2.484533 16 H 4.430854 5.444415 3.751689 4.416238 2.595305 17 C 3.558247 4.380698 3.506576 4.307752 3.068682 18 H 3.386298 4.036558 3.263207 3.851330 3.152425 19 C 4.827107 5.835429 4.733131 5.695337 3.760060 20 C 4.342643 5.069331 4.639290 5.532866 4.272257 21 O 5.732582 6.779426 5.570755 6.529843 4.446672 22 O 4.930143 5.457452 5.449859 6.300797 5.307654 23 O 5.055535 5.919653 5.271933 6.258382 4.598783 6 7 8 9 10 6 H 0.000000 7 C 2.181293 0.000000 8 H 2.482762 1.126121 0.000000 9 C 3.484895 1.514390 2.175059 0.000000 10 H 4.328761 2.170579 2.589411 1.123743 0.000000 11 H 3.838786 2.139108 2.381780 1.124712 1.806651 12 C 3.987183 2.552384 3.504424 1.518035 2.158337 13 H 4.511628 3.034904 4.042190 2.174847 2.357316 14 H 4.929060 3.474357 4.277380 2.165285 2.621741 15 C 2.906845 1.691724 2.174074 2.652759 2.704231 16 H 2.562525 2.208441 2.375268 3.517206 3.702517 17 C 3.651227 2.604204 3.421672 3.073690 3.065997 18 H 3.657107 3.163816 4.096975 3.675316 3.888710 19 C 4.226772 2.549297 2.598797 2.980611 2.449127 20 C 4.965359 3.471226 4.161731 3.438548 2.963817 21 O 4.782651 3.163515 2.756980 3.590678 2.990768 22 O 6.059739 4.573405 5.315612 4.287000 3.734046 23 O 5.230129 3.450981 3.776421 3.408865 2.620590 11 12 13 14 15 11 H 0.000000 12 C 2.165154 0.000000 13 H 3.068816 1.128954 0.000000 14 H 2.355523 1.124351 1.805613 0.000000 15 C 3.574211 3.410242 3.316743 4.446239 0.000000 16 H 4.292582 4.309663 4.310502 5.371378 1.113064 17 C 4.170631 3.205815 2.688979 4.254483 1.421235 18 H 4.745929 3.438382 2.892076 4.500602 2.250797 19 C 3.781167 3.999954 3.812812 4.830873 1.528698 20 C 4.525259 3.553292 2.759386 4.380328 2.340342 21 O 4.107879 4.852430 4.821231 5.564615 2.516651 22 O 5.345234 4.093077 3.085028 4.736534 3.555010 23 O 4.326671 4.043944 3.513278 4.762888 2.384441 16 17 18 19 20 16 H 0.000000 17 C 2.187069 0.000000 18 H 2.709416 1.083807 0.000000 19 C 2.225422 2.323144 3.384911 0.000000 20 C 3.258898 1.445640 2.231135 2.277782 0.000000 21 O 2.890445 3.527400 4.569839 1.221954 3.424455 22 O 4.452480 2.486075 2.937618 3.389151 1.223647 23 O 3.264206 2.341838 3.371893 1.385479 1.434543 21 22 23 21 O 0.000000 22 O 4.440953 0.000000 23 O 2.239006 2.233080 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693007 -0.973711 0.225677 2 1 0 -3.392777 -1.824395 0.279659 3 6 0 -2.860070 0.008821 -0.699917 4 1 0 -3.703046 -0.024816 -1.409662 5 6 0 -1.959063 1.096615 -0.780339 6 1 0 -2.104935 1.853218 -1.568839 7 6 0 -0.831752 1.197920 0.076649 8 1 0 -0.544964 2.259505 0.319422 9 6 0 -0.895873 0.374235 1.345826 10 1 0 0.140874 0.211335 1.747595 11 1 0 -1.452599 0.980718 2.112123 12 6 0 -1.574160 -0.974990 1.191080 13 1 0 -0.821586 -1.739537 0.839461 14 1 0 -1.937089 -1.322886 2.196772 15 6 0 0.502649 0.773576 -0.872686 16 1 0 0.429594 1.502948 -1.710296 17 6 0 0.557818 -0.613891 -1.175674 18 1 0 -0.053070 -1.157257 -1.887155 19 6 0 1.709361 0.997372 0.038730 20 6 0 1.597899 -1.237200 -0.388531 21 8 0 2.193099 2.009576 0.523098 22 8 0 2.016842 -2.369925 -0.191721 23 8 0 2.304657 -0.218565 0.333126 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3094741 0.6966036 0.5683524 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 459.8747119913 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999545 -0.029765 0.003855 0.003004 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) = -0.338198862416E-01 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001275871 0.000465213 -0.000510207 2 1 0.000503754 -0.000136643 -0.000259789 3 6 -0.000336637 0.000697213 0.000285367 4 1 0.000152318 0.000022607 -0.000105772 5 6 0.000533984 -0.000141237 0.000625751 6 1 -0.000233743 0.000146043 0.000264742 7 6 -0.003406945 0.000136161 0.000809984 8 1 0.000322582 -0.000009138 -0.000341291 9 6 0.000022403 -0.000403400 -0.000234164 10 1 0.000001831 0.000152001 -0.000160240 11 1 -0.000078253 -0.000122428 0.000055296 12 6 0.000075497 0.000066252 -0.000147963 13 1 -0.000089895 -0.000172018 0.000441068 14 1 -0.000352917 0.000174453 -0.000016030 15 6 0.001671674 0.001192087 -0.001212037 16 1 -0.000119583 0.000160183 0.000017103 17 6 -0.000593640 -0.002330764 -0.000152121 18 1 -0.000258631 0.000227255 0.000141529 19 6 -0.000092688 0.000096387 0.000421019 20 6 0.001233948 -0.000334398 0.000194640 21 8 0.000049252 -0.000102807 -0.000123217 22 8 -0.000330921 0.000255395 0.000096546 23 8 0.000050738 -0.000038420 -0.000090214 ------------------------------------------------------------------- Cartesian Forces: Max 0.003406945 RMS 0.000670056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159058 RMS 0.000295100 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 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00033 0.00061 0.00391 0.00600 0.00877 Eigenvalues --- 0.01025 0.01201 0.01488 0.02148 0.02261 Eigenvalues --- 0.02500 0.02908 0.03054 0.03093 0.03324 Eigenvalues --- 0.03607 0.03637 0.03783 0.03933 0.04030 Eigenvalues --- 0.04281 0.04505 0.04622 0.05744 0.06156 Eigenvalues --- 0.06974 0.07129 0.07589 0.08411 0.08630 Eigenvalues --- 0.09476 0.09936 0.10117 0.12359 0.13184 Eigenvalues --- 0.14614 0.15972 0.17272 0.18035 0.23592 Eigenvalues --- 0.29234 0.31022 0.31115 0.31972 0.32236 Eigenvalues --- 0.32387 0.33078 0.34051 0.34490 0.35341 Eigenvalues --- 0.35880 0.36036 0.36475 0.37687 0.40721 Eigenvalues --- 0.41496 0.42934 0.45226 0.55271 0.60260 Eigenvalues --- 0.71376 1.18922 1.19914 Eigenvectors required to have negative eigenvalues: R4 D23 D24 D22 D45 1 0.51949 -0.22819 -0.19400 -0.17782 -0.15469 D48 D20 D30 D31 D46 1 -0.14703 -0.14167 0.14145 0.13849 -0.13846 RFO step: Lambda0=5.057182954D-04 Lambda=-1.20262526D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.07990024 RMS(Int)= 0.00267796 Iteration 2 RMS(Cart)= 0.00334524 RMS(Int)= 0.00099941 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00099941 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00099941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08406 -0.00015 0.00000 -0.00069 -0.00069 2.08338 R2 2.57031 0.00004 0.00000 -0.00928 -0.00972 2.56058 R3 2.79259 -0.00056 0.00000 0.00393 0.00412 2.79671 R4 6.72411 -0.00054 0.00000 0.13304 0.13340 6.85751 R5 2.08340 -0.00006 0.00000 -0.00095 -0.00095 2.08245 R6 2.67353 -0.00052 0.00000 0.02124 0.02168 2.69521 R7 2.08338 -0.00006 0.00000 -0.00015 -0.00015 2.08323 R8 2.68283 -0.00097 0.00000 -0.04224 -0.04136 2.64146 R9 2.12806 -0.00002 0.00000 -0.00909 -0.00909 2.11897 R10 2.86178 -0.00011 0.00000 -0.01964 -0.02023 2.84155 R11 3.19690 0.00216 0.00000 0.19447 0.19382 3.39071 R12 2.12357 -0.00003 0.00000 0.00033 0.00033 2.12390 R13 2.12540 0.00002 0.00000 0.00236 0.00236 2.12776 R14 2.86867 -0.00034 0.00000 0.00195 0.00152 2.87019 R15 2.13341 -0.00009 0.00000 -0.00139 -0.00139 2.13202 R16 2.12472 0.00002 0.00000 -0.00029 -0.00029 2.12443 R17 2.10339 0.00009 0.00000 -0.01396 -0.01396 2.08943 R18 2.68575 0.00144 0.00000 -0.03837 -0.03833 2.64741 R19 2.88882 0.00014 0.00000 -0.00871 -0.00819 2.88063 R20 2.04810 -0.00012 0.00000 0.00168 0.00168 2.04978 R21 2.73186 0.00072 0.00000 0.01947 0.01901 2.75087 R22 2.30916 -0.00012 0.00000 -0.00163 -0.00163 2.30753 R23 2.61818 0.00031 0.00000 0.00688 0.00709 2.62526 R24 2.31236 -0.00036 0.00000 -0.00342 -0.00342 2.30894 R25 2.71089 0.00014 0.00000 -0.00772 -0.00812 2.70277 A1 2.10898 0.00000 0.00000 -0.00195 -0.00093 2.10805 A2 2.03505 -0.00026 0.00000 0.00347 0.00290 2.03795 A3 2.31444 -0.00053 0.00000 -0.00988 -0.00920 2.30524 A4 2.13908 0.00027 0.00000 -0.00170 -0.00226 2.13681 A5 1.33991 0.00036 0.00000 0.02121 0.01963 1.35954 A6 1.12150 0.00029 0.00000 -0.02797 -0.02728 1.09422 A7 2.10594 0.00013 0.00000 0.00590 0.00631 2.11225 A8 2.11283 -0.00007 0.00000 0.00199 0.00117 2.11400 A9 2.06441 -0.00006 0.00000 -0.00789 -0.00748 2.05693 A10 2.07608 -0.00002 0.00000 -0.00745 -0.00775 2.06833 A11 2.12498 -0.00001 0.00000 -0.00619 -0.00571 2.11927 A12 2.08039 0.00003 0.00000 0.01381 0.01359 2.09398 A13 1.98190 -0.00003 0.00000 0.03949 0.03614 2.01805 A14 2.01913 0.00005 0.00000 0.03127 0.03057 2.04970 A15 1.84387 0.00014 0.00000 -0.03136 -0.03178 1.81209 A16 1.92074 0.00009 0.00000 0.03065 0.02759 1.94832 A17 1.72800 0.00003 0.00000 -0.06938 -0.06715 1.66085 A18 1.94686 -0.00030 0.00000 -0.02117 -0.02170 1.92517 A19 1.91709 -0.00003 0.00000 -0.00108 -0.00083 1.91626 A20 1.87410 -0.00016 0.00000 -0.00432 -0.00373 1.87036 A21 2.00084 0.00021 0.00000 0.00694 0.00551 2.00635 A22 1.86633 0.00006 0.00000 0.00027 0.00006 1.86639 A23 1.89635 -0.00006 0.00000 0.00448 0.00463 1.90098 A24 1.90451 -0.00002 0.00000 -0.00689 -0.00619 1.89832 A25 1.98681 -0.00040 0.00000 0.00738 0.00800 1.99481 A26 1.87740 0.00008 0.00000 -0.00068 -0.00070 1.87670 A27 1.91794 0.00009 0.00000 -0.00308 -0.00345 1.91449 A28 1.91325 0.00026 0.00000 -0.00140 -0.00202 1.91123 A29 1.90505 0.00008 0.00000 -0.00149 -0.00124 1.90380 A30 1.85899 -0.00009 0.00000 -0.00127 -0.00118 1.85780 A31 1.77844 -0.00009 0.00000 -0.05406 -0.05230 1.72614 A32 1.97700 -0.00033 0.00000 -0.01368 -0.01667 1.96033 A33 1.82487 0.00038 0.00000 -0.05900 -0.05672 1.76815 A34 2.07354 0.00019 0.00000 0.05792 0.05667 2.13022 A35 1.98727 0.00005 0.00000 0.03954 0.03490 2.02217 A36 1.81252 -0.00017 0.00000 0.01382 0.01237 1.82489 A37 1.55009 -0.00001 0.00000 -0.00520 -0.00717 1.54292 A38 1.25864 -0.00009 0.00000 -0.03503 -0.03298 1.22566 A39 1.98151 0.00010 0.00000 0.01608 0.01566 1.99717 A40 2.22371 -0.00016 0.00000 0.01256 0.01081 2.23452 A41 1.91004 -0.00009 0.00000 -0.00489 -0.00351 1.90652 A42 2.14934 0.00024 0.00000 -0.00713 -0.00748 2.14185 A43 2.30512 -0.00003 0.00000 0.00696 0.00661 2.31173 A44 1.91492 0.00008 0.00000 -0.00512 -0.00441 1.91051 A45 2.06311 -0.00006 0.00000 -0.00183 -0.00220 2.06091 A46 2.39356 0.00011 0.00000 -0.00625 -0.00593 2.38762 A47 1.89886 -0.00020 0.00000 -0.00171 -0.00234 1.89652 A48 1.99076 0.00009 0.00000 0.00795 0.00827 1.99903 A49 1.88032 0.00039 0.00000 -0.00393 -0.00403 1.87629 D1 0.00663 0.00000 0.00000 0.00672 0.00665 0.01328 D2 -3.13262 0.00000 0.00000 0.00377 0.00429 -3.12833 D3 3.13482 0.00016 0.00000 -0.01009 -0.01007 3.12474 D4 -0.00444 0.00016 0.00000 -0.01304 -0.01243 -0.01687 D5 2.31108 -0.00042 0.00000 0.00713 0.00729 2.31836 D6 -0.82818 -0.00042 0.00000 0.00418 0.00492 -0.82325 D7 -2.84913 -0.00010 0.00000 -0.03672 -0.03695 -2.88607 D8 1.31062 -0.00022 0.00000 -0.03922 -0.03906 1.27156 D9 -0.70641 -0.00022 0.00000 -0.03572 -0.03548 -0.74189 D10 0.30534 -0.00025 0.00000 -0.02054 -0.02083 0.28451 D11 -1.81810 -0.00038 0.00000 -0.02304 -0.02294 -1.84104 D12 2.44805 -0.00037 0.00000 -0.01954 -0.01936 2.42870 D13 1.22092 0.00037 0.00000 -0.01726 -0.01865 1.20227 D14 -0.90252 0.00025 0.00000 -0.01975 -0.02077 -0.92329 D15 -2.91955 0.00026 0.00000 -0.01626 -0.01718 -2.93673 D16 3.03903 -0.00004 0.00000 -0.09091 -0.09155 2.94748 D17 0.76697 0.00010 0.00000 -0.11742 -0.11771 0.64927 D18 -1.31150 -0.00012 0.00000 -0.09638 -0.09656 -1.40806 D19 0.94556 -0.00023 0.00000 -0.10531 -0.10589 0.83966 D20 -1.32649 -0.00009 0.00000 -0.13181 -0.13205 -1.45854 D21 2.87821 -0.00031 0.00000 -0.11077 -0.11090 2.76731 D22 -1.43936 -0.00001 0.00000 -0.10660 -0.10712 -1.54648 D23 2.57178 0.00013 0.00000 -0.13310 -0.13328 2.43850 D24 0.49330 -0.00010 0.00000 -0.11207 -0.11213 0.38117 D25 3.10081 0.00003 0.00000 0.00580 0.00489 3.10570 D26 0.02297 -0.00003 0.00000 0.00217 0.00201 0.02498 D27 -0.03850 0.00003 0.00000 0.00290 0.00258 -0.03591 D28 -3.11634 -0.00002 0.00000 -0.00073 -0.00030 -3.11664 D29 -2.59141 -0.00018 0.00000 -0.07713 -0.07899 -2.67040 D30 -0.34584 -0.00003 0.00000 0.03509 0.03533 -0.31051 D31 1.81686 -0.00027 0.00000 0.00433 0.00254 1.81939 D32 0.61409 -0.00023 0.00000 -0.08001 -0.08114 0.53295 D33 2.85965 -0.00008 0.00000 0.03221 0.03318 2.89284 D34 -1.26083 -0.00032 0.00000 0.00145 0.00039 -1.26045 D35 2.77363 0.00014 0.00000 -0.05541 -0.05655 2.71708 D36 -1.48610 0.00011 0.00000 -0.05805 -0.05896 -1.54506 D37 0.63289 0.00010 0.00000 -0.06549 -0.06603 0.56686 D38 -1.23432 0.00022 0.00000 0.05732 0.05751 -1.17681 D39 0.78915 0.00019 0.00000 0.05468 0.05509 0.84424 D40 2.90813 0.00018 0.00000 0.04724 0.04803 2.95616 D41 0.66568 0.00016 0.00000 -0.01997 -0.01914 0.64654 D42 2.68915 0.00013 0.00000 -0.02261 -0.02156 2.66759 D43 -1.47505 0.00011 0.00000 -0.03005 -0.02862 -1.50368 D44 0.99228 0.00003 0.00000 -0.10863 -0.10923 0.88305 D45 -1.25576 0.00006 0.00000 -0.13365 -0.13294 -1.38870 D46 3.06583 0.00019 0.00000 -0.10995 -0.10954 2.95629 D47 -1.06168 0.00001 0.00000 -0.11367 -0.11471 -1.17639 D48 2.97347 0.00004 0.00000 -0.13870 -0.13842 2.83505 D49 1.01187 0.00017 0.00000 -0.11499 -0.11502 0.89685 D50 -3.08339 0.00000 0.00000 -0.10495 -0.10613 3.09366 D51 0.95175 0.00003 0.00000 -0.12998 -0.12984 0.82191 D52 -1.00984 0.00016 0.00000 -0.10628 -0.10644 -1.11629 D53 -0.60384 0.00018 0.00000 0.06298 0.06264 -0.54119 D54 1.49960 0.00020 0.00000 0.06607 0.06569 1.56529 D55 -2.75360 0.00029 0.00000 0.06291 0.06244 -2.69116 D56 -2.75574 0.00012 0.00000 0.05604 0.05620 -2.69955 D57 -0.65231 0.00014 0.00000 0.05913 0.05925 -0.59306 D58 1.37768 0.00023 0.00000 0.05597 0.05599 1.43367 D59 1.49841 0.00010 0.00000 0.05701 0.05696 1.55537 D60 -2.68134 0.00012 0.00000 0.06010 0.06001 -2.62132 D61 -0.65135 0.00020 0.00000 0.05694 0.05676 -0.59460 D62 0.15018 -0.00021 0.00000 0.09711 0.09456 0.24474 D63 1.30666 -0.00028 0.00000 0.04235 0.04045 1.34711 D64 -1.84985 -0.00031 0.00000 0.08256 0.08100 -1.76885 D65 -1.93571 0.00005 0.00000 0.13794 0.13800 -1.79771 D66 -0.77923 -0.00002 0.00000 0.08319 0.08389 -0.69534 D67 2.34744 -0.00004 0.00000 0.12339 0.12444 2.47188 D68 2.11928 -0.00001 0.00000 0.02940 0.02790 2.14718 D69 -3.00742 -0.00008 0.00000 -0.02536 -0.02621 -3.03363 D70 0.11925 -0.00010 0.00000 0.01484 0.01434 0.13359 D71 -1.16079 -0.00021 0.00000 -0.04181 -0.04300 -1.20379 D72 1.97103 -0.00014 0.00000 -0.04106 -0.04255 1.92848 D73 0.76520 -0.00009 0.00000 -0.12163 -0.12245 0.64276 D74 -2.38616 -0.00002 0.00000 -0.12088 -0.12199 -2.50816 D75 3.04583 0.00007 0.00000 -0.00740 -0.00629 3.03954 D76 -0.10554 0.00014 0.00000 -0.00666 -0.00584 -0.11138 D77 1.34959 -0.00007 0.00000 -0.01520 -0.01371 1.33588 D78 -1.79757 0.00006 0.00000 -0.01652 -0.01464 -1.81221 D79 3.05048 -0.00008 0.00000 -0.01700 -0.01739 3.03309 D80 -0.09668 0.00005 0.00000 -0.01832 -0.01831 -0.11500 D81 -0.10527 -0.00011 0.00000 0.02135 0.02076 -0.08451 D82 3.03075 0.00003 0.00000 0.02002 0.01984 3.05059 D83 0.04936 -0.00009 0.00000 -0.00567 -0.00650 0.04285 D84 -3.10047 -0.00003 0.00000 -0.00498 -0.00607 -3.10653 D85 0.02597 0.00005 0.00000 0.01392 0.01431 0.04028 D86 -3.11977 0.00015 0.00000 0.01289 0.01357 -3.10620 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.328466 0.001800 NO RMS Displacement 0.080253 0.001200 NO Predicted change in Energy=-3.914591D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.412012 -1.411321 0.548661 2 1 0 -2.903377 -2.378383 0.745656 3 6 0 -2.822178 -0.620293 -0.472157 4 1 0 -3.662368 -0.918777 -1.119738 5 6 0 -2.181350 0.624656 -0.743463 6 1 0 -2.527731 1.217790 -1.605724 7 6 0 -1.089752 1.062318 0.011992 8 1 0 -0.952312 2.173824 0.066756 9 6 0 -0.865274 0.409559 1.347876 10 1 0 0.216459 0.500615 1.639006 11 1 0 -1.459271 0.992263 2.106435 12 6 0 -1.274504 -1.051117 1.424214 13 1 0 -0.401130 -1.702793 1.131956 14 1 0 -1.520848 -1.308494 2.490465 15 6 0 0.317757 0.778501 -1.064033 16 1 0 -0.060781 1.276449 -1.975778 17 6 0 0.725904 -0.561676 -1.063807 18 1 0 0.265856 -1.400402 -1.575136 19 6 0 1.421168 1.515224 -0.313431 20 6 0 1.898315 -0.705813 -0.213080 21 8 0 1.624175 2.700503 -0.101378 22 8 0 2.584938 -1.624039 0.209179 23 8 0 2.321919 0.594220 0.206527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102477 0.000000 3 C 1.355003 2.140220 0.000000 4 H 2.142323 2.487210 1.101986 0.000000 5 C 2.422394 3.428854 1.426242 2.171907 0.000000 6 H 3.401029 4.313069 2.179501 2.467489 1.102398 7 C 2.855745 3.958020 2.463104 3.438590 1.397801 8 H 3.900798 4.999015 3.404984 4.279761 2.137034 9 C 2.519275 3.505589 2.864016 3.959461 2.480327 10 H 3.428295 4.338212 3.866104 4.966955 3.382460 11 H 3.018542 3.911320 3.332715 4.349012 2.962846 12 C 1.479954 2.208009 2.485383 3.491576 2.886072 13 H 2.113962 2.620475 3.099429 4.039862 3.478994 14 H 2.139006 2.469900 3.308203 4.215632 3.825131 15 C 3.853277 4.859691 3.487999 4.327269 2.524276 16 H 4.373236 5.370694 3.672033 4.303865 2.537765 17 C 3.628839 4.443677 3.597551 4.403133 3.156285 18 H 3.417837 4.048032 3.370622 3.983754 3.283498 19 C 4.899096 5.914688 4.753064 5.693578 3.735797 20 C 4.433611 5.174254 4.728371 5.638136 4.323786 21 O 5.798315 6.856477 5.561944 6.487202 4.382173 22 O 5.012983 5.565828 5.541537 6.425904 5.355526 23 O 5.152607 6.035789 5.328921 6.313465 4.602483 6 7 8 9 10 6 H 0.000000 7 C 2.170014 0.000000 8 H 2.488601 1.121309 0.000000 9 C 3.484359 1.503686 2.182081 0.000000 10 H 4.309662 2.160757 2.576358 1.123919 0.000000 11 H 3.869444 2.127944 2.411096 1.125961 1.807838 12 C 3.987361 2.548551 3.513794 1.518839 2.162632 13 H 4.532894 3.061758 4.057907 2.173495 2.343827 14 H 4.916777 3.456794 4.280671 2.164947 2.648791 15 C 2.929711 1.794287 2.199701 2.711640 2.719173 16 H 2.495241 2.248525 2.402511 3.527802 3.707485 17 C 3.747842 2.662952 3.402579 3.048174 2.948423 18 H 3.828838 3.228257 4.117625 3.619312 3.734571 19 C 4.165609 2.572109 2.492329 3.034840 2.508539 20 C 5.022907 3.479295 4.061612 3.364233 2.777469 21 O 4.658307 3.172051 2.635137 3.680505 3.138488 22 O 6.124480 4.556177 5.191935 4.163666 3.488303 23 O 5.214615 3.449125 3.638032 3.390425 2.548279 11 12 13 14 15 11 H 0.000000 12 C 2.162167 0.000000 13 H 3.054931 1.128219 0.000000 14 H 2.333400 1.124197 1.804103 0.000000 15 C 3.640796 3.474791 3.390573 4.513367 0.000000 16 H 4.324466 4.295421 4.318534 5.362934 1.105677 17 C 4.152127 3.229773 2.719141 4.270654 1.400950 18 H 4.717508 3.389810 2.804400 4.441832 2.238647 19 C 3.798181 4.107574 3.970585 4.948806 1.524362 20 C 4.420068 3.587025 2.844387 4.400348 2.329265 21 O 4.159347 4.980404 5.001199 5.716720 2.515458 22 O 5.176896 4.086544 3.126391 4.707581 3.540251 23 O 4.250352 4.138134 3.680718 4.858350 2.380116 16 17 18 19 20 16 H 0.000000 17 C 2.197560 0.000000 18 H 2.726305 1.084695 0.000000 19 C 2.239773 2.315161 3.380462 0.000000 20 C 3.297654 1.455699 2.236643 2.273927 0.000000 21 O 2.894890 3.517808 4.564474 1.221092 3.419155 22 O 4.492961 2.491007 2.934609 3.388577 1.221840 23 O 3.302295 2.344592 3.373461 1.389229 1.430244 21 22 23 21 O 0.000000 22 O 4.440853 0.000000 23 O 2.240107 2.233800 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.768428 -0.937224 0.112648 2 1 0 -3.498331 -1.761867 0.061068 3 6 0 -2.890829 0.148355 -0.688955 4 1 0 -3.727635 0.237561 -1.400412 5 6 0 -1.941869 1.211937 -0.639615 6 1 0 -2.063850 2.058563 -1.335047 7 6 0 -0.835794 1.162776 0.213630 8 1 0 -0.430670 2.156052 0.540147 9 6 0 -0.882023 0.181620 1.352168 10 1 0 0.163258 -0.081688 1.670365 11 1 0 -1.367750 0.705299 2.222580 12 6 0 -1.646335 -1.098868 1.063985 13 1 0 -0.943105 -1.868314 0.632362 14 1 0 -2.028532 -1.524437 2.031785 15 6 0 0.533748 0.781939 -0.881260 16 1 0 0.360760 1.559228 -1.648345 17 6 0 0.594426 -0.580105 -1.203461 18 1 0 -0.019971 -1.127645 -1.910057 19 6 0 1.725999 1.011124 0.040527 20 6 0 1.626618 -1.217701 -0.399028 21 8 0 2.200946 2.019887 0.538410 22 8 0 2.029398 -2.354873 -0.205378 23 8 0 2.327499 -0.206998 0.330932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3189718 0.6875340 0.5566924 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 458.9385861211 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999572 -0.028996 0.002067 0.003206 Ang= -3.35 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) = -0.355736574193E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.000839857 0.002064055 -0.002329557 2 1 0.000597565 0.000296182 0.000649688 3 6 0.000087416 -0.000064009 0.000359111 4 1 0.000089746 0.000088873 0.000126042 5 6 0.000702766 -0.001688813 0.001287026 6 1 -0.000163208 -0.000103375 0.000394104 7 6 -0.017121022 0.004552708 0.008438916 8 1 0.000335281 0.000193670 -0.000540942 9 6 -0.000518204 -0.001338963 0.001932096 10 1 0.000019263 -0.000293689 0.000099929 11 1 0.000310029 0.000224981 0.000046644 12 6 0.000380327 -0.001140350 -0.000256699 13 1 -0.000009195 -0.000040481 0.000207934 14 1 -0.000331833 0.000280911 -0.000001323 15 6 0.016389397 -0.001124357 -0.011095307 16 1 -0.000987036 0.000156669 -0.000258994 17 6 -0.002572926 -0.001774592 -0.000269450 18 1 -0.000095736 -0.000260403 -0.000414882 19 6 -0.000209495 0.001226620 0.000642384 20 6 0.002247934 -0.001201217 0.001744113 21 8 0.000258404 -0.000168108 -0.000150173 22 8 -0.000249796 0.000442180 -0.000481785 23 8 0.000000464 -0.000328493 -0.000128876 ------------------------------------------------------------------- Cartesian Forces: Max 0.017121022 RMS 0.003460536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016174084 RMS 0.001452908 Search for a saddle point. Step number 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01040 0.00024 0.00408 0.00637 0.00891 Eigenvalues --- 0.01032 0.01208 0.01489 0.02140 0.02264 Eigenvalues --- 0.02493 0.02909 0.03047 0.03072 0.03293 Eigenvalues --- 0.03607 0.03622 0.03769 0.03915 0.04021 Eigenvalues --- 0.04259 0.04470 0.04595 0.05726 0.06117 Eigenvalues --- 0.06972 0.07120 0.07587 0.08411 0.08626 Eigenvalues --- 0.09471 0.09933 0.10101 0.12297 0.13171 Eigenvalues --- 0.14613 0.15889 0.17172 0.17915 0.23498 Eigenvalues --- 0.29208 0.30999 0.31104 0.31971 0.32236 Eigenvalues --- 0.32387 0.33087 0.34043 0.34476 0.35368 Eigenvalues --- 0.35869 0.36032 0.36469 0.37672 0.40688 Eigenvalues --- 0.41496 0.42914 0.45197 0.55182 0.60227 Eigenvalues --- 0.71407 1.18923 1.19910 Eigenvectors required to have negative eigenvalues: R11 D67 D73 D65 D74 1 -0.42774 -0.20325 0.19739 -0.19673 0.19317 R4 D32 D29 D20 D23 1 -0.18021 0.17936 0.16872 0.16197 0.16027 RFO step: Lambda0=4.346329562D-03 Lambda=-2.58083375D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.07038105 RMS(Int)= 0.00456678 Iteration 2 RMS(Cart)= 0.00710729 RMS(Int)= 0.00066458 Iteration 3 RMS(Cart)= 0.00001044 RMS(Int)= 0.00066454 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00066454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08338 -0.00041 0.00000 0.00044 0.00044 2.08382 R2 2.56058 -0.00152 0.00000 0.01149 0.01110 2.57168 R3 2.79671 -0.00114 0.00000 -0.00598 -0.00488 2.79183 R4 6.85751 0.00193 0.00000 -0.25588 -0.25643 6.60108 R5 2.08245 -0.00017 0.00000 0.00072 0.00072 2.08317 R6 2.69521 -0.00168 0.00000 -0.01532 -0.01536 2.67985 R7 2.08323 -0.00031 0.00000 -0.00043 -0.00043 2.08280 R8 2.64146 -0.00143 0.00000 0.01936 0.01971 2.66117 R9 2.11897 0.00021 0.00000 0.00298 0.00298 2.12194 R10 2.84155 0.00174 0.00000 0.01002 0.00936 2.85092 R11 3.39071 0.01617 0.00000 -0.08535 -0.08500 3.30571 R12 2.12390 0.00002 0.00000 0.00047 0.00047 2.12437 R13 2.12776 -0.00002 0.00000 -0.00135 -0.00135 2.12641 R14 2.87019 -0.00073 0.00000 -0.00186 -0.00157 2.86862 R15 2.13202 -0.00004 0.00000 0.00181 0.00181 2.13384 R16 2.12443 0.00001 0.00000 0.00044 0.00044 2.12486 R17 2.08943 0.00062 0.00000 0.00622 0.00622 2.09564 R18 2.64741 0.00097 0.00000 0.02704 0.02724 2.67465 R19 2.88063 0.00061 0.00000 0.00202 0.00232 2.88294 R20 2.04978 0.00044 0.00000 -0.00140 -0.00140 2.04838 R21 2.75087 0.00199 0.00000 -0.00909 -0.00940 2.74147 R22 2.30753 -0.00015 0.00000 0.00080 0.00080 2.30833 R23 2.62526 0.00080 0.00000 -0.00244 -0.00224 2.62302 R24 2.30894 -0.00064 0.00000 0.00197 0.00197 2.31091 R25 2.70277 0.00034 0.00000 0.00260 0.00243 2.70520 A1 2.10805 -0.00033 0.00000 -0.00349 -0.00388 2.10417 A2 2.03795 -0.00139 0.00000 -0.00210 -0.00042 2.03753 A3 2.30524 -0.00152 0.00000 -0.05294 -0.05307 2.25216 A4 2.13681 0.00173 0.00000 0.00590 0.00454 2.14136 A5 1.35954 0.00127 0.00000 0.00445 0.00370 1.36323 A6 1.09422 0.00133 0.00000 0.04986 0.05081 1.14503 A7 2.11225 0.00024 0.00000 -0.00625 -0.00603 2.10622 A8 2.11400 -0.00044 0.00000 0.00402 0.00349 2.11748 A9 2.05693 0.00020 0.00000 0.00223 0.00245 2.05938 A10 2.06833 -0.00015 0.00000 0.00933 0.00911 2.07744 A11 2.11927 -0.00001 0.00000 -0.00837 -0.00821 2.11106 A12 2.09398 0.00016 0.00000 -0.00212 -0.00229 2.09169 A13 2.01805 0.00017 0.00000 -0.01409 -0.01510 2.00294 A14 2.04970 0.00026 0.00000 -0.01570 -0.01624 2.03347 A15 1.81209 -0.00030 0.00000 0.01161 0.01125 1.82334 A16 1.94832 0.00010 0.00000 -0.01385 -0.01418 1.93415 A17 1.66085 0.00064 0.00000 0.04310 0.04365 1.70450 A18 1.92517 -0.00097 0.00000 0.00637 0.00655 1.93172 A19 1.91626 0.00074 0.00000 -0.00287 -0.00243 1.91383 A20 1.87036 -0.00036 0.00000 0.00197 0.00259 1.87295 A21 2.00635 -0.00045 0.00000 0.00031 -0.00148 2.00487 A22 1.86639 -0.00013 0.00000 0.00034 0.00009 1.86648 A23 1.90098 -0.00044 0.00000 -0.00326 -0.00283 1.89815 A24 1.89832 0.00067 0.00000 0.00372 0.00433 1.90265 A25 1.99481 -0.00101 0.00000 -0.00800 -0.00688 1.98793 A26 1.87670 0.00003 0.00000 0.00222 0.00201 1.87871 A27 1.91449 0.00058 0.00000 0.00169 0.00124 1.91573 A28 1.91123 0.00090 0.00000 0.00123 0.00052 1.91175 A29 1.90380 -0.00034 0.00000 0.00425 0.00429 1.90810 A30 1.85780 -0.00009 0.00000 -0.00101 -0.00085 1.85695 A31 1.72614 0.00036 0.00000 0.02755 0.02744 1.75358 A32 1.96033 -0.00197 0.00000 0.01153 0.01013 1.97046 A33 1.76815 0.00082 0.00000 0.02675 0.02857 1.79672 A34 2.13022 0.00018 0.00000 -0.03131 -0.03098 2.09923 A35 2.02217 0.00001 0.00000 -0.01398 -0.01533 2.00684 A36 1.82489 0.00050 0.00000 -0.00567 -0.00663 1.81826 A37 1.54292 0.00121 0.00000 0.02900 0.02818 1.57110 A38 1.22566 -0.00043 0.00000 0.00782 0.00997 1.23563 A39 1.99717 -0.00016 0.00000 -0.02953 -0.03060 1.96657 A40 2.23452 0.00016 0.00000 -0.01320 -0.01410 2.22042 A41 1.90652 -0.00032 0.00000 -0.00113 -0.00017 1.90635 A42 2.14185 0.00018 0.00000 0.01479 0.01455 2.15640 A43 2.31173 0.00043 0.00000 -0.00158 -0.00179 2.30994 A44 1.91051 -0.00044 0.00000 0.00196 0.00238 1.91289 A45 2.06091 0.00001 0.00000 -0.00037 -0.00058 2.06033 A46 2.38762 0.00011 0.00000 0.00120 0.00140 2.38903 A47 1.89652 -0.00043 0.00000 0.00252 0.00207 1.89859 A48 1.99903 0.00031 0.00000 -0.00367 -0.00346 1.99556 A49 1.87629 0.00077 0.00000 0.00314 0.00317 1.87946 D1 0.01328 -0.00019 0.00000 0.01341 0.01362 0.02691 D2 -3.12833 -0.00052 0.00000 0.02841 0.02895 -3.09938 D3 3.12474 0.00049 0.00000 0.02610 0.02635 -3.13209 D4 -0.01687 0.00016 0.00000 0.04109 0.04168 0.02481 D5 2.31836 -0.00130 0.00000 -0.04776 -0.04789 2.27047 D6 -0.82325 -0.00163 0.00000 -0.03277 -0.03257 -0.85582 D7 -2.88607 0.00069 0.00000 -0.02670 -0.02680 -2.91287 D8 1.27156 0.00018 0.00000 -0.02468 -0.02444 1.24712 D9 -0.74189 -0.00004 0.00000 -0.02557 -0.02517 -0.76706 D10 0.28451 0.00002 0.00000 -0.03888 -0.03901 0.24550 D11 -1.84104 -0.00049 0.00000 -0.03685 -0.03665 -1.87769 D12 2.42870 -0.00070 0.00000 -0.03775 -0.03738 2.39132 D13 1.20227 0.00173 0.00000 0.02130 0.01975 1.22202 D14 -0.92329 0.00122 0.00000 0.02333 0.02212 -0.90117 D15 -2.93673 0.00100 0.00000 0.02243 0.02139 -2.91535 D16 2.94748 -0.00008 0.00000 0.04445 0.04502 2.99250 D17 0.64927 0.00020 0.00000 0.07673 0.07738 0.72665 D18 -1.40806 0.00012 0.00000 0.05284 0.05323 -1.35483 D19 0.83966 -0.00037 0.00000 0.06040 0.06052 0.90019 D20 -1.45854 -0.00009 0.00000 0.09267 0.09289 -1.36566 D21 2.76731 -0.00017 0.00000 0.06879 0.06874 2.83605 D22 -1.54648 -0.00044 0.00000 0.09933 0.09828 -1.44820 D23 2.43850 -0.00015 0.00000 0.13160 0.13064 2.56914 D24 0.38117 -0.00024 0.00000 0.10772 0.10649 0.48766 D25 3.10570 -0.00023 0.00000 -0.00760 -0.00801 3.09769 D26 0.02498 -0.00030 0.00000 0.01437 0.01435 0.03933 D27 -0.03591 -0.00054 0.00000 0.00694 0.00692 -0.02900 D28 -3.11664 -0.00061 0.00000 0.02890 0.02928 -3.08736 D29 -2.67040 -0.00038 0.00000 -0.00582 -0.00646 -2.67686 D30 -0.31051 0.00030 0.00000 -0.06477 -0.06482 -0.37533 D31 1.81939 -0.00102 0.00000 -0.05736 -0.05791 1.76148 D32 0.53295 -0.00044 0.00000 0.01607 0.01569 0.54864 D33 2.89284 0.00024 0.00000 -0.04288 -0.04266 2.85017 D34 -1.26045 -0.00108 0.00000 -0.03547 -0.03576 -1.29621 D35 2.71708 -0.00049 0.00000 0.05924 0.05877 2.77585 D36 -1.54506 -0.00045 0.00000 0.05924 0.05903 -1.48603 D37 0.56686 -0.00015 0.00000 0.06561 0.06550 0.63236 D38 -1.17681 0.00019 0.00000 0.00248 0.00226 -1.17454 D39 0.84424 0.00022 0.00000 0.00248 0.00252 0.84676 D40 2.95616 0.00052 0.00000 0.00885 0.00900 2.96516 D41 0.64654 0.00050 0.00000 0.04983 0.05017 0.69672 D42 2.66759 0.00053 0.00000 0.04983 0.05043 2.71802 D43 -1.50368 0.00083 0.00000 0.05620 0.05691 -1.44677 D44 0.88305 0.00023 0.00000 0.08141 0.08095 0.96400 D45 -1.38870 0.00086 0.00000 0.09461 0.09433 -1.29438 D46 2.95629 0.00060 0.00000 0.08297 0.08281 3.03909 D47 -1.17639 -0.00008 0.00000 0.07950 0.07900 -1.09739 D48 2.83505 0.00055 0.00000 0.09270 0.09238 2.92742 D49 0.89685 0.00028 0.00000 0.08107 0.08086 0.97771 D50 3.09366 -0.00021 0.00000 0.07352 0.07233 -3.11720 D51 0.82191 0.00042 0.00000 0.08671 0.08570 0.90762 D52 -1.11629 0.00015 0.00000 0.07508 0.07418 -1.04210 D53 -0.54119 0.00045 0.00000 -0.01503 -0.01518 -0.55637 D54 1.56529 0.00046 0.00000 -0.01669 -0.01688 1.54842 D55 -2.69116 0.00067 0.00000 -0.01483 -0.01518 -2.70634 D56 -2.69955 0.00015 0.00000 -0.00890 -0.00870 -2.70825 D57 -0.59306 0.00016 0.00000 -0.01056 -0.01040 -0.60346 D58 1.43367 0.00037 0.00000 -0.00870 -0.00871 1.42496 D59 1.55537 0.00018 0.00000 -0.00956 -0.00963 1.54575 D60 -2.62132 0.00019 0.00000 -0.01123 -0.01133 -2.63265 D61 -0.59460 0.00040 0.00000 -0.00936 -0.00963 -0.60423 D62 0.24474 -0.00074 0.00000 -0.05936 -0.06193 0.18280 D63 1.34711 -0.00031 0.00000 -0.01742 -0.01906 1.32804 D64 -1.76885 -0.00098 0.00000 -0.03850 -0.03983 -1.80869 D65 -1.79771 0.00041 0.00000 -0.08442 -0.08534 -1.88305 D66 -0.69534 0.00084 0.00000 -0.04248 -0.04247 -0.73781 D67 2.47188 0.00017 0.00000 -0.06356 -0.06324 2.40864 D68 2.14718 -0.00035 0.00000 -0.02655 -0.02796 2.11922 D69 -3.03363 0.00008 0.00000 0.01539 0.01490 -3.01873 D70 0.13359 -0.00059 0.00000 -0.00569 -0.00587 0.12772 D71 -1.20379 -0.00108 0.00000 0.02225 0.02172 -1.18207 D72 1.92848 -0.00108 0.00000 0.02354 0.02291 1.95140 D73 0.64276 -0.00020 0.00000 0.06448 0.06417 0.70693 D74 -2.50816 -0.00020 0.00000 0.06577 0.06536 -2.44279 D75 3.03954 0.00057 0.00000 0.00117 0.00164 3.04118 D76 -0.11138 0.00057 0.00000 0.00246 0.00284 -0.10854 D77 1.33588 -0.00050 0.00000 -0.02382 -0.02293 1.31295 D78 -1.81221 -0.00072 0.00000 -0.01419 -0.01309 -1.82530 D79 3.03309 0.00070 0.00000 -0.00248 -0.00276 3.03033 D80 -0.11500 0.00047 0.00000 0.00715 0.00709 -0.10791 D81 -0.08451 0.00007 0.00000 -0.02174 -0.02211 -0.10661 D82 3.05059 -0.00016 0.00000 -0.01211 -0.01226 3.03833 D83 0.04285 -0.00034 0.00000 0.00255 0.00220 0.04505 D84 -3.10653 -0.00033 0.00000 0.00362 0.00319 -3.10335 D85 0.04028 -0.00005 0.00000 -0.00519 -0.00499 0.03529 D86 -3.10620 -0.00022 0.00000 0.00207 0.00241 -3.10379 Item Value Threshold Converged? Maximum Force 0.016174 0.000450 NO RMS Force 0.001453 0.000300 NO Maximum Displacement 0.300585 0.001800 NO RMS Displacement 0.073056 0.001200 NO Predicted change in Energy= 9.617716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314004 -1.426894 0.538244 2 1 0 -2.744314 -2.426652 0.715132 3 6 0 -2.767022 -0.649351 -0.482630 4 1 0 -3.587465 -0.995885 -1.132243 5 6 0 -2.191097 0.617350 -0.756179 6 1 0 -2.559306 1.197401 -1.618004 7 6 0 -1.097325 1.092695 -0.007295 8 1 0 -1.012846 2.211236 0.043687 9 6 0 -0.895709 0.477102 1.355199 10 1 0 0.167820 0.630225 1.685674 11 1 0 -1.548053 1.041706 2.077591 12 6 0 -1.225867 -1.001982 1.442699 13 1 0 -0.309569 -1.609302 1.184626 14 1 0 -1.490400 -1.262051 2.504174 15 6 0 0.292116 0.800227 -1.029052 16 1 0 -0.019275 1.333411 -1.950224 17 6 0 0.657287 -0.566104 -1.084260 18 1 0 0.163249 -1.354896 -1.639863 19 6 0 1.429778 1.460138 -0.255967 20 6 0 1.829112 -0.781224 -0.256520 21 8 0 1.679257 2.627183 0.004556 22 8 0 2.488404 -1.737473 0.126056 23 8 0 2.298831 0.485954 0.215598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102711 0.000000 3 C 1.360876 2.143350 0.000000 4 H 2.144295 2.484109 1.102365 0.000000 5 C 2.422720 3.425895 1.418116 2.166517 0.000000 6 H 3.405364 4.314106 2.177777 2.470541 1.102170 7 C 2.850658 3.952249 2.459382 3.439254 1.408232 8 H 3.895329 4.995880 3.396631 4.277510 2.137412 9 C 2.510812 3.501259 2.854527 3.950014 2.481051 10 H 3.421664 4.332087 3.866802 4.968607 3.395188 11 H 3.008364 3.913673 3.301559 4.314396 2.936637 12 C 1.477373 2.205611 2.491265 3.493925 2.896372 13 H 2.113964 2.610837 3.120950 4.060636 3.502121 14 H 2.137843 2.475736 3.305475 4.206193 3.827927 15 C 3.769397 4.761810 3.429021 4.276426 2.504846 16 H 4.367784 5.354254 3.692600 4.338973 2.579786 17 C 3.493143 4.274382 3.477755 4.266724 3.101853 18 H 3.299411 3.892118 3.228539 3.801897 3.195871 19 C 4.793916 5.785604 4.702601 5.654435 3.751165 20 C 4.267780 4.956588 4.603582 5.491109 4.285761 21 O 5.715462 6.753825 5.544586 6.492865 4.426939 22 O 4.830059 5.310679 5.401297 6.248956 5.312368 23 O 5.004132 5.845179 5.238255 6.217797 4.595767 6 7 8 9 10 6 H 0.000000 7 C 2.177782 0.000000 8 H 2.486084 1.122884 0.000000 9 C 3.482287 1.508639 2.177385 0.000000 10 H 4.321249 2.163473 2.567039 1.124168 0.000000 11 H 3.834618 2.133660 2.406452 1.125247 1.807522 12 C 3.997905 2.550818 3.511036 1.518008 2.159977 13 H 4.560003 3.056472 4.048808 2.173875 2.344020 14 H 4.917704 3.465084 4.283196 2.167591 2.645816 15 C 2.938575 1.749306 2.201054 2.683280 2.722882 16 H 2.565273 2.234974 2.394460 3.525226 3.707996 17 C 3.706926 2.643885 3.431504 3.074253 3.056684 18 H 3.731889 3.200784 4.115195 3.667151 3.872973 19 C 4.223383 2.565756 2.573005 2.995013 2.459932 20 C 5.002680 3.483923 4.137834 3.406710 2.919623 21 O 4.758403 3.172413 2.724328 3.616287 3.016362 22 O 6.093817 4.570020 5.278052 4.226979 3.663811 23 O 5.241159 3.457122 3.738095 3.391733 2.592903 11 12 13 14 15 11 H 0.000000 12 C 2.164151 0.000000 13 H 3.059260 1.129178 0.000000 14 H 2.343627 1.124430 1.804481 0.000000 15 C 3.618807 3.414935 3.326894 4.462515 0.000000 16 H 4.318049 4.292068 4.309421 5.361183 1.108967 17 C 4.176826 3.181474 2.677856 4.239547 1.415365 18 H 4.742543 3.399467 2.875068 4.462758 2.243714 19 C 3.806319 3.999994 3.810787 4.853466 1.525587 20 C 4.491814 3.502710 2.708610 4.344166 2.336696 21 O 4.150511 4.866091 4.826572 5.605439 2.516003 22 O 5.274970 4.008778 2.994269 4.659651 3.549348 23 O 4.309803 4.017864 3.483226 4.759346 2.382189 16 17 18 19 20 16 H 0.000000 17 C 2.194490 0.000000 18 H 2.712311 1.083956 0.000000 19 C 2.233007 2.321308 3.382851 0.000000 20 C 3.279764 1.450726 2.240053 2.276659 0.000000 21 O 2.894827 3.525199 4.567203 1.221518 3.421675 22 O 4.475457 2.487963 2.944687 3.389889 1.222882 23 O 3.283684 2.343315 3.375229 1.388042 1.431528 21 22 23 21 O 0.000000 22 O 4.440687 0.000000 23 O 2.239034 2.233290 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649334 -0.991129 0.169508 2 1 0 -3.312426 -1.871802 0.143152 3 6 0 -2.837969 0.043140 -0.694604 4 1 0 -3.670897 0.028095 -1.416554 5 6 0 -1.964692 1.160383 -0.709035 6 1 0 -2.127989 1.957266 -1.452735 7 6 0 -0.843238 1.214195 0.141001 8 1 0 -0.503192 2.251062 0.405849 9 6 0 -0.883648 0.333989 1.365582 10 1 0 0.161385 0.162958 1.742953 11 1 0 -1.433141 0.900834 2.167408 12 6 0 -1.555645 -1.011941 1.162504 13 1 0 -0.791483 -1.766773 0.814183 14 1 0 -1.944724 -1.386201 2.148856 15 6 0 0.505039 0.781883 -0.886291 16 1 0 0.389900 1.530956 -1.695883 17 6 0 0.543464 -0.599459 -1.192359 18 1 0 -0.082639 -1.132148 -1.898897 19 6 0 1.710586 0.996694 0.023615 20 6 0 1.573846 -1.237040 -0.394606 21 8 0 2.207861 2.002233 0.507056 22 8 0 1.963872 -2.377192 -0.186344 23 8 0 2.293862 -0.227358 0.320510 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3017399 0.7076587 0.5721120 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 460.2938525180 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 0.020006 -0.003684 -0.001371 Ang= 2.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.346158775058E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000898304 0.002982548 -0.004495925 2 1 0.000375684 0.000205881 0.000490977 3 6 -0.000551793 -0.003007939 0.001881534 4 1 0.000067297 -0.000150357 0.000137389 5 6 0.001741157 -0.001376654 0.000891473 6 1 -0.000242114 0.000007680 0.000461490 7 6 -0.007522897 0.003199582 0.003362532 8 1 0.000907231 -0.000048880 -0.000678781 9 6 0.000915297 -0.000660719 0.001325016 10 1 -0.000150991 -0.000027253 0.000211540 11 1 0.000052604 0.000064253 -0.000037139 12 6 0.000971174 -0.000548399 -0.000476012 13 1 -0.000197570 -0.000148518 0.000502657 14 1 -0.000406905 0.000424021 -0.000049075 15 6 0.008358193 -0.003081458 -0.004448626 16 1 -0.000856611 0.000223736 0.000186117 17 6 -0.003150837 0.002854401 -0.000018219 18 1 0.000407993 -0.000441054 0.000077414 19 6 -0.000351299 0.000516664 0.000394561 20 6 0.000582928 -0.001120752 0.000893874 21 8 0.000039243 -0.000230198 -0.000137031 22 8 -0.000117038 0.000386339 -0.000335970 23 8 0.000027558 -0.000022923 -0.000139795 ------------------------------------------------------------------- Cartesian Forces: Max 0.008358193 RMS 0.001924863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005902890 RMS 0.000684923 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 22 25 27 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 --- -0.01117 0.00085 0.00395 0.00628 0.00876 Eigenvalues --- 0.01031 0.01185 0.01489 0.02112 0.02284 Eigenvalues --- 0.02500 0.02863 0.03037 0.03093 0.03346 Eigenvalues --- 0.03610 0.03655 0.03781 0.03930 0.04024 Eigenvalues --- 0.04279 0.04494 0.04619 0.05777 0.06154 Eigenvalues --- 0.06982 0.07143 0.07591 0.08457 0.08648 Eigenvalues --- 0.09471 0.09930 0.10120 0.12440 0.13304 Eigenvalues --- 0.14653 0.15894 0.17324 0.17873 0.23570 Eigenvalues --- 0.29270 0.31076 0.31117 0.31973 0.32236 Eigenvalues --- 0.32388 0.33090 0.34056 0.34500 0.35373 Eigenvalues --- 0.35888 0.36034 0.36477 0.37707 0.40785 Eigenvalues --- 0.41567 0.42936 0.45267 0.55317 0.60256 Eigenvalues --- 0.71564 1.18922 1.19913 Eigenvectors required to have negative eigenvalues: R11 D67 D65 D73 D74 1 0.43203 0.19889 0.19703 -0.19309 -0.19023 D32 R4 D29 D20 D23 1 -0.17931 0.17061 -0.16760 -0.16177 -0.15913 RFO step: Lambda0=1.163713486D-03 Lambda=-1.45957508D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.674 Iteration 1 RMS(Cart)= 0.06104034 RMS(Int)= 0.00566183 Iteration 2 RMS(Cart)= 0.00904545 RMS(Int)= 0.00052276 Iteration 3 RMS(Cart)= 0.00001692 RMS(Int)= 0.00052263 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08382 -0.00025 0.00000 0.00085 0.00085 2.08468 R2 2.57168 -0.00391 0.00000 -0.00709 -0.00736 2.56432 R3 2.79183 0.00049 0.00000 0.00456 0.00552 2.79735 R4 6.60108 0.00036 0.00000 -0.27316 -0.27388 6.32721 R5 2.08317 -0.00008 0.00000 0.00012 0.00012 2.08328 R6 2.67985 0.00021 0.00000 -0.00335 -0.00355 2.67630 R7 2.08280 -0.00028 0.00000 -0.00041 -0.00041 2.08239 R8 2.66117 -0.00046 0.00000 0.01508 0.01515 2.67632 R9 2.12194 -0.00001 0.00000 -0.00106 -0.00106 2.12089 R10 2.85092 0.00085 0.00000 0.00471 0.00432 2.85523 R11 3.30571 0.00590 0.00000 -0.03962 -0.03888 3.26683 R12 2.12437 -0.00008 0.00000 -0.00090 -0.00090 2.12347 R13 2.12641 -0.00002 0.00000 -0.00056 -0.00056 2.12585 R14 2.86862 -0.00029 0.00000 -0.00004 0.00006 2.86868 R15 2.13384 -0.00020 0.00000 -0.00005 -0.00005 2.13379 R16 2.12486 -0.00005 0.00000 0.00104 0.00104 2.12590 R17 2.09564 0.00019 0.00000 0.00310 0.00310 2.09874 R18 2.67465 -0.00211 0.00000 -0.00579 -0.00544 2.66921 R19 2.88294 -0.00006 0.00000 0.00092 0.00111 2.88405 R20 2.04838 0.00010 0.00000 0.00011 0.00011 2.04849 R21 2.74147 0.00081 0.00000 -0.00209 -0.00233 2.73914 R22 2.30833 -0.00024 0.00000 -0.00007 -0.00007 2.30826 R23 2.62302 -0.00003 0.00000 -0.00026 -0.00002 2.62300 R24 2.31091 -0.00047 0.00000 0.00063 0.00063 2.31154 R25 2.70520 0.00000 0.00000 0.00085 0.00082 2.70601 A1 2.10417 -0.00040 0.00000 0.00182 0.00146 2.10563 A2 2.03753 -0.00070 0.00000 -0.01024 -0.00848 2.02905 A3 2.25216 -0.00039 0.00000 -0.06204 -0.06191 2.19025 A4 2.14136 0.00111 0.00000 0.00864 0.00714 2.14850 A5 1.36323 0.00067 0.00000 0.01051 0.01028 1.37352 A6 1.14503 0.00047 0.00000 0.05444 0.05483 1.19986 A7 2.10622 0.00017 0.00000 0.00264 0.00276 2.10898 A8 2.11748 -0.00076 0.00000 -0.01110 -0.01153 2.10595 A9 2.05938 0.00059 0.00000 0.00819 0.00830 2.06768 A10 2.07744 -0.00051 0.00000 -0.00116 -0.00120 2.07624 A11 2.11106 0.00082 0.00000 0.00492 0.00476 2.11582 A12 2.09169 -0.00031 0.00000 -0.00521 -0.00520 2.08649 A13 2.00294 0.00054 0.00000 -0.00127 -0.00131 2.00163 A14 2.03347 -0.00027 0.00000 -0.01469 -0.01503 2.01843 A15 1.82334 -0.00033 0.00000 -0.00205 -0.00248 1.82086 A16 1.93415 0.00018 0.00000 0.00040 0.00049 1.93464 A17 1.70450 -0.00012 0.00000 0.01969 0.01976 1.72426 A18 1.93172 -0.00003 0.00000 0.00446 0.00484 1.93656 A19 1.91383 0.00069 0.00000 0.00823 0.00841 1.92225 A20 1.87295 -0.00004 0.00000 -0.00366 -0.00296 1.87000 A21 2.00487 -0.00096 0.00000 -0.00826 -0.00971 1.99516 A22 1.86648 -0.00020 0.00000 -0.00184 -0.00206 1.86442 A23 1.89815 0.00012 0.00000 0.00100 0.00160 1.89975 A24 1.90265 0.00042 0.00000 0.00483 0.00507 1.90773 A25 1.98793 0.00012 0.00000 0.00497 0.00564 1.99357 A26 1.87871 -0.00007 0.00000 -0.00074 -0.00070 1.87801 A27 1.91573 0.00000 0.00000 -0.00340 -0.00389 1.91184 A28 1.91175 0.00030 0.00000 0.00548 0.00477 1.91652 A29 1.90810 -0.00037 0.00000 -0.00528 -0.00498 1.90312 A30 1.85695 0.00003 0.00000 -0.00130 -0.00120 1.85575 A31 1.75358 0.00022 0.00000 0.00822 0.00765 1.76123 A32 1.97046 -0.00080 0.00000 0.00159 0.00115 1.97161 A33 1.79672 -0.00023 0.00000 0.01193 0.01317 1.80989 A34 2.09923 -0.00001 0.00000 -0.00979 -0.00922 2.09001 A35 2.00684 -0.00006 0.00000 -0.00803 -0.00819 1.99865 A36 1.81826 0.00073 0.00000 -0.00011 -0.00080 1.81745 A37 1.57110 0.00073 0.00000 0.03809 0.03770 1.60880 A38 1.23563 -0.00038 0.00000 0.00237 0.00291 1.23854 A39 1.96657 0.00004 0.00000 -0.03271 -0.03379 1.93277 A40 2.22042 0.00046 0.00000 0.01811 0.01767 2.23809 A41 1.90635 -0.00013 0.00000 0.00265 0.00337 1.90972 A42 2.15640 -0.00033 0.00000 -0.02072 -0.02104 2.13536 A43 2.30994 0.00017 0.00000 0.00010 -0.00002 2.30991 A44 1.91289 -0.00027 0.00000 -0.00046 -0.00022 1.91268 A45 2.06033 0.00010 0.00000 0.00035 0.00022 2.06055 A46 2.38903 0.00005 0.00000 0.00145 0.00163 2.39066 A47 1.89859 -0.00010 0.00000 -0.00098 -0.00136 1.89724 A48 1.99556 0.00005 0.00000 -0.00046 -0.00027 1.99529 A49 1.87946 -0.00017 0.00000 -0.00051 -0.00042 1.87904 D1 0.02691 -0.00013 0.00000 0.00900 0.00903 0.03594 D2 -3.09938 -0.00011 0.00000 0.03023 0.03054 -3.06884 D3 -3.13209 0.00018 0.00000 0.02413 0.02424 -3.10785 D4 0.02481 0.00021 0.00000 0.04536 0.04575 0.07055 D5 2.27047 -0.00028 0.00000 -0.05758 -0.05752 2.21295 D6 -0.85582 -0.00025 0.00000 -0.03635 -0.03601 -0.89183 D7 -2.91287 0.00034 0.00000 -0.04370 -0.04400 -2.95687 D8 1.24712 -0.00007 0.00000 -0.05335 -0.05326 1.19386 D9 -0.76706 -0.00007 0.00000 -0.04963 -0.04945 -0.81650 D10 0.24550 0.00003 0.00000 -0.05840 -0.05867 0.18683 D11 -1.87769 -0.00038 0.00000 -0.06805 -0.06793 -1.94563 D12 2.39132 -0.00037 0.00000 -0.06432 -0.06412 2.32720 D13 1.22202 0.00048 0.00000 0.00818 0.00669 1.22871 D14 -0.90117 0.00008 0.00000 -0.00147 -0.00257 -0.90374 D15 -2.91535 0.00008 0.00000 0.00225 0.00125 -2.91410 D16 2.99250 0.00026 0.00000 0.04244 0.04327 3.03577 D17 0.72665 -0.00003 0.00000 0.04051 0.04119 0.76784 D18 -1.35483 0.00045 0.00000 0.05715 0.05740 -1.29743 D19 0.90019 0.00032 0.00000 0.04534 0.04594 0.94613 D20 -1.36566 0.00004 0.00000 0.04341 0.04386 -1.32179 D21 2.83605 0.00051 0.00000 0.06005 0.06007 2.89612 D22 -1.44820 -0.00023 0.00000 0.08316 0.08219 -1.36601 D23 2.56914 -0.00052 0.00000 0.08123 0.08011 2.64925 D24 0.48766 -0.00004 0.00000 0.09787 0.09631 0.58398 D25 3.09769 -0.00009 0.00000 0.00236 0.00198 3.09967 D26 0.03933 -0.00015 0.00000 0.02262 0.02255 0.06189 D27 -0.02900 -0.00007 0.00000 0.02308 0.02303 -0.00597 D28 -3.08736 -0.00012 0.00000 0.04334 0.04360 -3.04375 D29 -2.67686 -0.00050 0.00000 -0.05024 -0.05074 -2.72760 D30 -0.37533 0.00006 0.00000 -0.06667 -0.06709 -0.44242 D31 1.76148 -0.00040 0.00000 -0.07166 -0.07199 1.68949 D32 0.54864 -0.00055 0.00000 -0.03001 -0.03024 0.51840 D33 2.85017 0.00001 0.00000 -0.04644 -0.04659 2.80359 D34 -1.29621 -0.00044 0.00000 -0.05143 -0.05149 -1.34769 D35 2.77585 -0.00042 0.00000 0.04622 0.04582 2.82167 D36 -1.48603 -0.00032 0.00000 0.04631 0.04613 -1.43990 D37 0.63236 -0.00043 0.00000 0.04445 0.04422 0.67658 D38 -1.17454 0.00030 0.00000 0.03001 0.02963 -1.14491 D39 0.84676 0.00039 0.00000 0.03010 0.02994 0.87670 D40 2.96516 0.00029 0.00000 0.02824 0.02802 2.99318 D41 0.69672 0.00024 0.00000 0.05588 0.05595 0.75267 D42 2.71802 0.00033 0.00000 0.05597 0.05626 2.77428 D43 -1.44677 0.00023 0.00000 0.05411 0.05434 -1.39243 D44 0.96400 0.00050 0.00000 0.06974 0.06936 1.03336 D45 -1.29438 0.00082 0.00000 0.07515 0.07471 -1.21966 D46 3.03909 0.00043 0.00000 0.06810 0.06790 3.10700 D47 -1.09739 0.00006 0.00000 0.06453 0.06423 -1.03316 D48 2.92742 0.00039 0.00000 0.06993 0.06958 2.99701 D49 0.97771 0.00000 0.00000 0.06288 0.06277 1.04048 D50 -3.11720 -0.00007 0.00000 0.05308 0.05224 -3.06496 D51 0.90762 0.00025 0.00000 0.05848 0.05759 0.96520 D52 -1.04210 -0.00014 0.00000 0.05144 0.05078 -0.99132 D53 -0.55637 0.00027 0.00000 0.01223 0.01185 -0.54452 D54 1.54842 0.00048 0.00000 0.01860 0.01829 1.56671 D55 -2.70634 0.00048 0.00000 0.01713 0.01671 -2.68963 D56 -2.70825 -0.00005 0.00000 0.00653 0.00649 -2.70176 D57 -0.60346 0.00016 0.00000 0.01290 0.01294 -0.59053 D58 1.42496 0.00016 0.00000 0.01144 0.01135 1.43631 D59 1.54575 -0.00010 0.00000 0.00552 0.00526 1.55100 D60 -2.63265 0.00010 0.00000 0.01189 0.01170 -2.62095 D61 -0.60423 0.00010 0.00000 0.01043 0.01012 -0.59411 D62 0.18280 0.00021 0.00000 -0.03864 -0.04049 0.14231 D63 1.32804 0.00017 0.00000 -0.01002 -0.01078 1.31726 D64 -1.80869 -0.00009 0.00000 -0.01860 -0.01951 -1.82820 D65 -1.88305 0.00062 0.00000 -0.04382 -0.04491 -1.92797 D66 -0.73781 0.00058 0.00000 -0.01520 -0.01520 -0.75302 D67 2.40864 0.00032 0.00000 -0.02378 -0.02393 2.38471 D68 2.11922 -0.00001 0.00000 -0.02407 -0.02502 2.09420 D69 -3.01873 -0.00005 0.00000 0.00455 0.00469 -3.01404 D70 0.12772 -0.00031 0.00000 -0.00403 -0.00404 0.12368 D71 -1.18207 -0.00040 0.00000 0.01183 0.01176 -1.17031 D72 1.95140 -0.00040 0.00000 0.00905 0.00899 1.96039 D73 0.70693 -0.00030 0.00000 0.02505 0.02488 0.73181 D74 -2.44279 -0.00030 0.00000 0.02227 0.02211 -2.42068 D75 3.04118 0.00029 0.00000 0.00524 0.00537 3.04655 D76 -0.10854 0.00029 0.00000 0.00247 0.00260 -0.10594 D77 1.31295 -0.00037 0.00000 -0.02208 -0.02137 1.29158 D78 -1.82530 -0.00058 0.00000 -0.02744 -0.02656 -1.85185 D79 3.03033 0.00043 0.00000 0.00983 0.00954 3.03987 D80 -0.10791 0.00023 0.00000 0.00446 0.00436 -0.10355 D81 -0.10661 0.00018 0.00000 0.00150 0.00130 -0.10532 D82 3.03833 -0.00003 0.00000 -0.00387 -0.00389 3.03444 D83 0.04505 -0.00024 0.00000 0.00023 0.00009 0.04514 D84 -3.10335 -0.00024 0.00000 -0.00210 -0.00223 -3.10557 D85 0.03529 -0.00002 0.00000 -0.00299 -0.00285 0.03244 D86 -3.10379 -0.00018 0.00000 -0.00702 -0.00673 -3.11052 Item Value Threshold Converged? Maximum Force 0.005903 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.327491 0.001800 NO RMS Displacement 0.065054 0.001200 NO Predicted change in Energy=-2.517025D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.216723 -1.439697 0.508388 2 1 0 -2.571013 -2.473310 0.660343 3 6 0 -2.714703 -0.678892 -0.498880 4 1 0 -3.505301 -1.066644 -1.162165 5 6 0 -2.198416 0.615926 -0.749134 6 1 0 -2.595852 1.193707 -1.599141 7 6 0 -1.103371 1.125345 -0.009456 8 1 0 -1.040164 2.245418 0.023008 9 6 0 -0.914409 0.535961 1.368880 10 1 0 0.128566 0.736666 1.735769 11 1 0 -1.613662 1.081039 2.061304 12 6 0 -1.185600 -0.955257 1.453570 13 1 0 -0.235632 -1.529323 1.246233 14 1 0 -1.488266 -1.214073 2.505705 15 6 0 0.271334 0.811975 -1.009703 16 1 0 -0.003312 1.374871 -1.926853 17 6 0 0.586435 -0.562042 -1.098648 18 1 0 0.078173 -1.331340 -1.668678 19 6 0 1.434338 1.410867 -0.223602 20 6 0 1.753339 -0.842470 -0.285802 21 8 0 1.724287 2.560842 0.068808 22 8 0 2.383876 -1.831059 0.062575 23 8 0 2.269677 0.394303 0.218477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103163 0.000000 3 C 1.356982 2.141117 0.000000 4 H 2.142511 2.484581 1.102426 0.000000 5 C 2.409830 3.415967 1.416239 2.170157 0.000000 6 H 3.394147 4.307308 2.175161 2.475325 1.101952 7 C 2.843792 3.943719 2.468035 3.450046 1.416246 8 H 3.898713 5.001609 3.409991 4.295497 2.143128 9 C 2.517875 3.507431 2.864517 3.960714 2.478115 10 H 3.426864 4.329921 3.883509 4.985473 3.406489 11 H 3.021480 3.938605 3.296088 4.310637 2.908063 12 C 1.480292 2.202967 2.495315 3.497927 2.888999 13 H 2.115932 2.586191 3.148722 4.087199 3.526486 14 H 2.137950 2.482616 3.289088 4.188489 3.800945 15 C 3.683077 4.654148 3.376395 4.220833 2.491184 16 H 4.330287 5.300488 3.688996 4.337012 2.604132 17 C 3.348214 4.088579 3.357214 4.123223 3.043873 18 H 3.165107 3.707644 3.097462 3.628761 3.133730 19 C 4.689539 5.648985 4.653753 5.605265 3.755665 20 C 4.092531 4.717505 4.476110 5.335875 4.237684 21 O 5.632859 6.643960 5.524742 6.482479 4.454136 22 O 4.638687 5.031972 5.257207 6.063557 5.257757 23 O 4.855449 5.643645 5.148825 6.114811 4.577035 6 7 8 9 10 6 H 0.000000 7 C 2.181575 0.000000 8 H 2.481457 1.122325 0.000000 9 C 3.474051 1.510924 2.179319 0.000000 10 H 4.330469 2.171302 2.564335 1.123693 0.000000 11 H 3.791602 2.133168 2.416471 1.124952 1.805526 12 C 3.990727 2.544820 3.508843 1.518041 2.160850 13 H 4.591480 3.062187 4.048731 2.177425 2.346698 14 H 4.886094 3.456451 4.281666 2.164325 2.648080 15 C 2.951934 1.728731 2.200291 2.672046 2.750213 16 H 2.619443 2.224591 2.373788 3.520756 3.720147 17 C 3.668801 2.624702 3.433041 3.089795 3.151223 18 H 3.678466 3.191295 4.111652 3.701188 3.983648 19 C 4.264000 2.562685 2.623062 2.969524 2.449229 20 C 4.978588 3.479865 4.175414 3.428546 3.036497 21 O 4.828531 3.172133 2.782765 3.571141 2.941548 22 O 6.058729 4.572352 5.323841 4.264727 3.805156 23 O 5.255108 3.458878 3.797353 3.388495 2.646459 11 12 13 14 15 11 H 0.000000 12 C 2.167736 0.000000 13 H 3.062238 1.129150 0.000000 14 H 2.341101 1.124980 1.804091 0.000000 15 C 3.613405 3.363552 3.290584 4.422574 0.000000 16 H 4.311028 4.272535 4.307759 5.343715 1.110606 17 C 4.186339 3.131859 2.666438 4.209618 1.412487 18 H 4.753383 3.389247 2.938431 4.460152 2.250635 19 C 3.823596 3.908392 3.686995 4.783413 1.526174 20 C 4.532714 3.416943 2.602865 4.294020 2.336142 21 O 4.159539 4.769482 4.685836 5.523490 2.516504 22 O 5.334374 3.929765 2.890313 4.619852 3.549400 23 O 4.352923 3.909694 3.321625 4.684060 2.382489 16 17 18 19 20 16 H 0.000000 17 C 2.187545 0.000000 18 H 2.719719 1.084014 0.000000 19 C 2.229169 2.318839 3.383361 0.000000 20 C 3.270393 1.449490 2.226549 2.276655 0.000000 21 O 2.893749 3.522791 4.569204 1.221481 3.421860 22 O 4.464804 2.487898 2.926299 3.390222 1.223214 23 O 3.275734 2.341520 3.367772 1.388031 1.431960 21 22 23 21 O 0.000000 22 O 4.441158 0.000000 23 O 2.239139 2.233737 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532619 -1.025704 0.204658 2 1 0 -3.117873 -1.960784 0.196295 3 6 0 -2.785333 -0.043488 -0.696889 4 1 0 -3.600744 -0.146934 -1.431565 5 6 0 -1.978043 1.119196 -0.743568 6 1 0 -2.183508 1.880886 -1.512925 7 6 0 -0.843912 1.259673 0.092953 8 1 0 -0.533682 2.320535 0.287744 9 6 0 -0.876022 0.464403 1.377245 10 1 0 0.161070 0.368931 1.799160 11 1 0 -1.476375 1.058566 2.120255 12 6 0 -1.478779 -0.921969 1.239031 13 1 0 -0.670597 -1.666406 0.978962 14 1 0 -1.895232 -1.241956 2.233895 15 6 0 0.484090 0.774404 -0.901752 16 1 0 0.398823 1.502425 -1.736114 17 6 0 0.488444 -0.610811 -1.177942 18 1 0 -0.143423 -1.159475 -1.866997 19 6 0 1.701525 0.979304 -0.004493 20 6 0 1.511211 -1.258025 -0.380392 21 8 0 2.223164 1.982169 0.458291 22 8 0 1.882025 -2.402559 -0.159506 23 8 0 2.259582 -0.251822 0.310988 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2876322 0.7301181 0.5877759 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 461.8226472089 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999831 0.017897 -0.004058 0.000809 Ang= 2.11 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) = -0.346734556149E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003064033 -0.001377427 0.003245997 2 1 0.000273912 0.000081534 0.000411568 3 6 -0.000212775 0.002799317 -0.002288720 4 1 -0.000009967 0.000372390 0.000151512 5 6 0.002082762 0.000688484 -0.000196418 6 1 -0.000192033 0.000226264 0.000336102 7 6 -0.007198028 0.000339220 0.000498715 8 1 0.000518619 -0.000035167 -0.000222068 9 6 0.000434941 -0.001059880 -0.000267134 10 1 -0.000000703 0.000149402 -0.000415772 11 1 -0.000074882 -0.000284663 0.000174123 12 6 -0.000436308 -0.001163268 -0.000260448 13 1 -0.000167229 0.000085079 0.000556112 14 1 -0.000542069 0.000037909 -0.000229536 15 6 0.002903819 0.003992273 -0.002385307 16 1 -0.000674933 0.000363366 0.000045224 17 6 -0.000694396 -0.006718004 0.000025028 18 1 -0.000789577 0.000739339 -0.000705684 19 6 -0.000108926 0.000406349 0.001008944 20 6 0.002009250 -0.000059763 0.000636078 21 8 0.000156399 -0.000101608 -0.000217792 22 8 -0.000456474 0.000362390 0.000050816 23 8 0.000114567 0.000156468 0.000048661 ------------------------------------------------------------------- Cartesian Forces: Max 0.007198028 RMS 0.001619347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004212439 RMS 0.000700349 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 21 22 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00826 -0.00106 0.00387 0.00590 0.00873 Eigenvalues --- 0.01034 0.01137 0.01491 0.02095 0.02304 Eigenvalues --- 0.02534 0.02872 0.03037 0.03137 0.03379 Eigenvalues --- 0.03611 0.03699 0.03822 0.03929 0.04027 Eigenvalues --- 0.04284 0.04515 0.04645 0.05821 0.06170 Eigenvalues --- 0.06998 0.07178 0.07594 0.08499 0.08660 Eigenvalues --- 0.09463 0.09912 0.10146 0.12609 0.13481 Eigenvalues --- 0.14751 0.15941 0.17490 0.17889 0.23629 Eigenvalues --- 0.29356 0.31130 0.31156 0.31978 0.32236 Eigenvalues --- 0.32390 0.33098 0.34069 0.34537 0.35390 Eigenvalues --- 0.35919 0.36050 0.36484 0.37751 0.40881 Eigenvalues --- 0.41666 0.42958 0.45330 0.55628 0.60300 Eigenvalues --- 0.71838 1.18923 1.19918 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D73 D67 1 -0.44337 -0.22215 -0.19903 0.19382 -0.19288 D74 D32 D23 D20 D29 1 0.18832 0.16571 0.15579 0.14966 0.14563 RFO step: Lambda0=3.483717097D-04 Lambda=-2.67675576D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.04774136 RMS(Int)= 0.00560898 Iteration 2 RMS(Cart)= 0.00885915 RMS(Int)= 0.00042510 Iteration 3 RMS(Cart)= 0.00001684 RMS(Int)= 0.00042494 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08468 -0.00011 0.00000 -0.00010 -0.00010 2.08458 R2 2.56432 0.00387 0.00000 0.01436 0.01421 2.57853 R3 2.79735 -0.00202 0.00000 -0.00654 -0.00589 2.79146 R4 6.32721 -0.00044 0.00000 -0.27403 -0.27500 6.05220 R5 2.08328 -0.00021 0.00000 -0.00051 -0.00051 2.08278 R6 2.67630 -0.00038 0.00000 -0.00610 -0.00593 2.67037 R7 2.08239 -0.00007 0.00000 -0.00062 -0.00062 2.08177 R8 2.67632 -0.00268 0.00000 -0.01008 -0.00974 2.66658 R9 2.12089 -0.00001 0.00000 -0.00306 -0.00306 2.11783 R10 2.85523 0.00082 0.00000 -0.00030 -0.00045 2.85478 R11 3.26683 0.00304 0.00000 0.02097 0.02178 3.28861 R12 2.12347 -0.00011 0.00000 0.00048 0.00048 2.12395 R13 2.12585 0.00002 0.00000 -0.00008 -0.00008 2.12577 R14 2.86868 -0.00002 0.00000 -0.00070 -0.00038 2.86830 R15 2.13379 -0.00029 0.00000 -0.00045 -0.00045 2.13334 R16 2.12590 -0.00008 0.00000 0.00097 0.00097 2.12687 R17 2.09874 0.00031 0.00000 -0.00221 -0.00221 2.09653 R18 2.66921 0.00421 0.00000 0.02006 0.02001 2.68922 R19 2.88405 0.00054 0.00000 -0.00396 -0.00383 2.88022 R20 2.04849 0.00022 0.00000 -0.00147 -0.00147 2.04702 R21 2.73914 0.00134 0.00000 0.00192 0.00177 2.74091 R22 2.30826 -0.00011 0.00000 -0.00010 -0.00010 2.30817 R23 2.62300 0.00059 0.00000 0.00164 0.00175 2.62475 R24 2.31154 -0.00051 0.00000 -0.00043 -0.00043 2.31111 R25 2.70601 0.00060 0.00000 -0.00267 -0.00272 2.70329 A1 2.10563 0.00059 0.00000 -0.00119 -0.00140 2.10423 A2 2.02905 -0.00041 0.00000 0.00031 0.00212 2.03117 A3 2.19025 -0.00044 0.00000 -0.06127 -0.06166 2.12859 A4 2.14850 -0.00018 0.00000 0.00093 -0.00091 2.14759 A5 1.37352 -0.00037 0.00000 0.01385 0.01390 1.38742 A6 1.19986 0.00077 0.00000 0.05513 0.05592 1.25577 A7 2.10898 0.00004 0.00000 -0.00419 -0.00416 2.10483 A8 2.10595 0.00041 0.00000 0.00726 0.00716 2.11311 A9 2.06768 -0.00044 0.00000 -0.00340 -0.00337 2.06431 A10 2.07624 0.00040 0.00000 0.00854 0.00827 2.08451 A11 2.11582 -0.00055 0.00000 -0.01735 -0.01700 2.09882 A12 2.08649 0.00019 0.00000 0.00701 0.00676 2.09324 A13 2.00163 -0.00014 0.00000 0.01105 0.01100 2.01263 A14 2.01843 0.00042 0.00000 0.00572 0.00493 2.02337 A15 1.82086 0.00002 0.00000 -0.01332 -0.01299 1.80787 A16 1.93464 0.00015 0.00000 -0.00006 0.00026 1.93490 A17 1.72426 0.00004 0.00000 0.00804 0.00779 1.73205 A18 1.93656 -0.00062 0.00000 -0.01382 -0.01354 1.92302 A19 1.92225 -0.00034 0.00000 -0.00649 -0.00639 1.91586 A20 1.87000 -0.00041 0.00000 0.00267 0.00293 1.87293 A21 1.99516 0.00115 0.00000 0.00438 0.00377 1.99893 A22 1.86442 0.00025 0.00000 -0.00018 -0.00027 1.86415 A23 1.89975 -0.00031 0.00000 -0.00073 -0.00041 1.89935 A24 1.90773 -0.00039 0.00000 0.00017 0.00019 1.90791 A25 1.99357 -0.00095 0.00000 -0.00278 -0.00245 1.99113 A26 1.87801 0.00028 0.00000 0.00873 0.00873 1.88674 A27 1.91184 0.00019 0.00000 -0.00828 -0.00847 1.90337 A28 1.91652 0.00042 0.00000 -0.00240 -0.00264 1.91388 A29 1.90312 0.00026 0.00000 0.00561 0.00563 1.90875 A30 1.85575 -0.00015 0.00000 -0.00082 -0.00075 1.85500 A31 1.76123 -0.00037 0.00000 -0.00525 -0.00565 1.75558 A32 1.97161 -0.00081 0.00000 -0.00823 -0.00834 1.96326 A33 1.80989 0.00084 0.00000 0.00203 0.00266 1.81255 A34 2.09001 0.00059 0.00000 0.00547 0.00583 2.09584 A35 1.99865 0.00014 0.00000 0.00562 0.00562 2.00426 A36 1.81745 -0.00034 0.00000 -0.00048 -0.00095 1.81650 A37 1.60880 0.00012 0.00000 0.03750 0.03706 1.64586 A38 1.23854 0.00017 0.00000 -0.00833 -0.00647 1.23207 A39 1.93277 -0.00013 0.00000 -0.02780 -0.02805 1.90473 A40 2.23809 -0.00041 0.00000 -0.02637 -0.02662 2.21147 A41 1.90972 -0.00051 0.00000 -0.00504 -0.00454 1.90519 A42 2.13536 0.00093 0.00000 0.03137 0.03105 2.16642 A43 2.30991 -0.00001 0.00000 0.00118 0.00110 2.31101 A44 1.91268 0.00015 0.00000 0.00171 0.00187 1.91455 A45 2.06055 -0.00014 0.00000 -0.00285 -0.00294 2.05761 A46 2.39066 0.00003 0.00000 -0.00348 -0.00337 2.38728 A47 1.89724 -0.00017 0.00000 0.00272 0.00246 1.89970 A48 1.99529 0.00014 0.00000 0.00078 0.00088 1.99617 A49 1.87904 0.00092 0.00000 0.00240 0.00240 1.88144 D1 0.03594 0.00007 0.00000 0.01613 0.01630 0.05224 D2 -3.06884 -0.00036 0.00000 0.02650 0.02684 -3.04200 D3 -3.10785 0.00028 0.00000 0.04055 0.04063 -3.06722 D4 0.07055 -0.00014 0.00000 0.05092 0.05116 0.12172 D5 2.21295 -0.00057 0.00000 -0.04796 -0.04811 2.16484 D6 -0.89183 -0.00099 0.00000 -0.03759 -0.03757 -0.92940 D7 -2.95687 0.00019 0.00000 -0.05159 -0.05144 -3.00831 D8 1.19386 0.00007 0.00000 -0.05307 -0.05283 1.14103 D9 -0.81650 -0.00001 0.00000 -0.05254 -0.05223 -0.86874 D10 0.18683 -0.00002 0.00000 -0.07501 -0.07482 0.11201 D11 -1.94563 -0.00013 0.00000 -0.07649 -0.07621 -2.02183 D12 2.32720 -0.00021 0.00000 -0.07596 -0.07561 2.25159 D13 1.22871 0.00035 0.00000 -0.00148 -0.00241 1.22630 D14 -0.90374 0.00024 0.00000 -0.00296 -0.00380 -0.90754 D15 -2.91410 0.00016 0.00000 -0.00243 -0.00321 -2.91730 D16 3.03577 -0.00002 0.00000 0.00699 0.00770 3.04346 D17 0.76784 0.00052 0.00000 0.04928 0.04998 0.81782 D18 -1.29743 -0.00055 0.00000 0.01203 0.01232 -1.28512 D19 0.94613 -0.00041 0.00000 0.00952 0.01002 0.95615 D20 -1.32179 0.00013 0.00000 0.05181 0.05230 -1.26950 D21 2.89612 -0.00094 0.00000 0.01456 0.01464 2.91076 D22 -1.36601 0.00003 0.00000 0.05278 0.05194 -1.31407 D23 2.64925 0.00057 0.00000 0.09507 0.09422 2.74347 D24 0.58398 -0.00050 0.00000 0.05782 0.05656 0.64053 D25 3.09967 0.00034 0.00000 -0.00969 -0.00981 3.08986 D26 0.06189 -0.00016 0.00000 0.00992 0.00980 0.07168 D27 -0.00597 -0.00008 0.00000 0.00046 0.00051 -0.00546 D28 -3.04375 -0.00059 0.00000 0.02007 0.02012 -3.02364 D29 -2.72760 0.00018 0.00000 -0.05811 -0.05819 -2.78579 D30 -0.44242 0.00069 0.00000 -0.04092 -0.04100 -0.48342 D31 1.68949 0.00018 0.00000 -0.06461 -0.06445 1.62504 D32 0.51840 -0.00034 0.00000 -0.03846 -0.03857 0.47983 D33 2.80359 0.00017 0.00000 -0.02127 -0.02138 2.78221 D34 -1.34769 -0.00033 0.00000 -0.04496 -0.04483 -1.39252 D35 2.82167 0.00010 0.00000 0.01475 0.01480 2.83647 D36 -1.43990 0.00000 0.00000 0.01265 0.01278 -1.42712 D37 0.67658 -0.00006 0.00000 0.01755 0.01755 0.69413 D38 -1.14491 0.00045 0.00000 0.03641 0.03620 -1.10871 D39 0.87670 0.00034 0.00000 0.03431 0.03418 0.91088 D40 2.99318 0.00029 0.00000 0.03921 0.03895 3.03213 D41 0.75267 0.00025 0.00000 0.03865 0.03845 0.79112 D42 2.77428 0.00014 0.00000 0.03654 0.03643 2.81071 D43 -1.39243 0.00008 0.00000 0.04145 0.04120 -1.35123 D44 1.03336 -0.00026 0.00000 0.03223 0.03193 1.06528 D45 -1.21966 -0.00025 0.00000 0.03403 0.03354 -1.18612 D46 3.10700 0.00004 0.00000 0.03704 0.03680 -3.13939 D47 -1.03316 -0.00013 0.00000 0.02148 0.02130 -1.01186 D48 2.99701 -0.00011 0.00000 0.02328 0.02291 3.01992 D49 1.04048 0.00017 0.00000 0.02630 0.02617 1.06665 D50 -3.06496 -0.00009 0.00000 0.02251 0.02205 -3.04292 D51 0.96520 -0.00008 0.00000 0.02431 0.02366 0.98886 D52 -0.99132 0.00021 0.00000 0.02732 0.02692 -0.96440 D53 -0.54452 0.00030 0.00000 0.04227 0.04218 -0.50234 D54 1.56671 0.00032 0.00000 0.04989 0.04984 1.61655 D55 -2.68963 0.00052 0.00000 0.05075 0.05065 -2.63898 D56 -2.70176 0.00017 0.00000 0.04820 0.04817 -2.65359 D57 -0.59053 0.00019 0.00000 0.05582 0.05583 -0.53470 D58 1.43631 0.00039 0.00000 0.05668 0.05664 1.49296 D59 1.55100 0.00025 0.00000 0.04874 0.04862 1.59962 D60 -2.62095 0.00027 0.00000 0.05635 0.05628 -2.56467 D61 -0.59411 0.00048 0.00000 0.05722 0.05709 -0.53702 D62 0.14231 -0.00094 0.00000 -0.02390 -0.02466 0.11766 D63 1.31726 -0.00050 0.00000 0.00425 0.00337 1.32064 D64 -1.82820 -0.00076 0.00000 -0.00795 -0.00835 -1.83655 D65 -1.92797 -0.00017 0.00000 -0.01364 -0.01401 -1.94198 D66 -0.75302 0.00027 0.00000 0.01451 0.01402 -0.73900 D67 2.38471 0.00001 0.00000 0.00231 0.00229 2.38700 D68 2.09420 -0.00051 0.00000 -0.02543 -0.02573 2.06847 D69 -3.01404 -0.00007 0.00000 0.00273 0.00231 -3.01173 D70 0.12368 -0.00032 0.00000 -0.00947 -0.00942 0.11426 D71 -1.17031 -0.00044 0.00000 -0.00419 -0.00420 -1.17451 D72 1.96039 -0.00033 0.00000 0.00015 0.00012 1.96051 D73 0.73181 -0.00035 0.00000 -0.00688 -0.00699 0.72481 D74 -2.42068 -0.00024 0.00000 -0.00254 -0.00267 -2.42335 D75 3.04655 0.00025 0.00000 0.00430 0.00435 3.05090 D76 -0.10594 0.00036 0.00000 0.00864 0.00867 -0.09727 D77 1.29158 0.00011 0.00000 -0.03322 -0.03283 1.25875 D78 -1.85185 0.00036 0.00000 -0.02177 -0.02133 -1.87318 D79 3.03987 -0.00004 0.00000 -0.00416 -0.00431 3.03557 D80 -0.10355 0.00021 0.00000 0.00729 0.00720 -0.09636 D81 -0.10532 -0.00029 0.00000 -0.01565 -0.01581 -0.12113 D82 3.03444 -0.00003 0.00000 -0.00419 -0.00431 3.03013 D83 0.04514 -0.00021 0.00000 -0.00427 -0.00433 0.04081 D84 -3.10557 -0.00011 0.00000 -0.00061 -0.00070 -3.10627 D85 0.03244 0.00009 0.00000 -0.00100 -0.00096 0.03148 D86 -3.11052 0.00028 0.00000 0.00757 0.00768 -3.10284 Item Value Threshold Converged? Maximum Force 0.004212 0.000450 NO RMS Force 0.000700 0.000300 NO Maximum Displacement 0.309109 0.001800 NO RMS Displacement 0.052889 0.001200 NO Predicted change in Energy=-9.452031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.117543 -1.451599 0.477144 2 1 0 -2.407440 -2.509898 0.590365 3 6 0 -2.659094 -0.686080 -0.514100 4 1 0 -3.429733 -1.099702 -1.184760 5 6 0 -2.209364 0.633559 -0.744637 6 1 0 -2.630818 1.210381 -1.583227 7 6 0 -1.126763 1.155131 -0.004958 8 1 0 -1.058797 2.273468 0.021191 9 6 0 -0.926813 0.571620 1.374066 10 1 0 0.109956 0.805954 1.739371 11 1 0 -1.641867 1.095969 2.066291 12 6 0 -1.150228 -0.927070 1.462647 13 1 0 -0.169910 -1.466643 1.313376 14 1 0 -1.501369 -1.191415 2.498773 15 6 0 0.254685 0.814613 -1.007032 16 1 0 -0.007271 1.391045 -1.918050 17 6 0 0.530198 -0.578501 -1.099048 18 1 0 -0.013716 -1.308725 -1.685848 19 6 0 1.428878 1.373013 -0.211745 20 6 0 1.691091 -0.888825 -0.286789 21 8 0 1.751768 2.511428 0.090977 22 8 0 2.290791 -1.895685 0.062909 23 8 0 2.236961 0.330774 0.224084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103111 0.000000 3 C 1.364501 2.146971 0.000000 4 H 2.146532 2.486926 1.102158 0.000000 5 C 2.418485 3.420934 1.413100 2.164995 0.000000 6 H 3.405102 4.314496 2.177245 2.476595 1.101626 7 C 2.830037 3.927719 2.448943 3.432182 1.411095 8 H 3.899354 5.002338 3.406818 4.295804 2.144668 9 C 2.513110 3.507449 2.854431 3.950381 2.477434 10 H 3.413432 4.318839 3.869359 4.971063 3.402832 11 H 3.040027 3.970735 3.296797 4.311237 2.904685 12 C 1.477174 2.201545 2.498456 3.497814 2.903349 13 H 2.119618 2.572482 3.185119 4.123320 3.578497 14 H 2.129401 2.490257 3.266970 4.158775 3.788337 15 C 3.600828 4.548731 3.314388 4.155854 2.484587 16 H 4.274438 5.222098 3.649340 4.295903 2.607661 17 C 3.202689 3.900529 3.244275 3.995004 3.016604 18 H 3.020767 3.514808 2.959511 3.458895 3.078834 19 C 4.585859 5.517038 4.587242 5.537795 3.750676 20 C 3.925048 4.493910 4.360835 5.203236 4.211987 21 O 5.552141 6.539274 5.481412 6.443269 4.462646 22 O 4.449967 4.767478 5.128104 5.908864 5.224999 23 O 4.711963 5.456559 5.054726 6.011865 4.560692 6 7 8 9 10 6 H 0.000000 7 C 2.180864 0.000000 8 H 2.485067 1.120705 0.000000 9 C 3.472352 1.510686 2.178067 0.000000 10 H 4.326091 2.166584 2.543959 1.123945 0.000000 11 H 3.782869 2.135160 2.430825 1.124909 1.805512 12 C 4.004771 2.547543 3.511353 1.517838 2.160558 13 H 4.648960 3.086628 4.055650 2.175110 2.329054 14 H 4.868983 3.451851 4.282487 2.168726 2.676293 15 C 2.968966 1.740259 2.216018 2.669197 2.750227 16 H 2.650989 2.229088 2.375928 3.514974 3.705780 17 C 3.664226 2.635912 3.451604 3.092241 3.185898 18 H 3.633958 3.183528 4.103448 3.705741 4.027318 19 C 4.288186 2.573234 2.655862 2.950645 2.422388 20 C 4.976576 3.492490 4.202004 3.427063 3.078569 21 O 4.868546 3.183502 2.821483 3.547389 2.884682 22 O 6.048111 4.581677 5.348208 4.261421 3.855570 23 O 5.266436 3.470830 3.831089 3.374897 2.654437 11 12 13 14 15 11 H 0.000000 12 C 2.167667 0.000000 13 H 3.049676 1.128913 0.000000 14 H 2.332146 1.125493 1.803801 0.000000 15 C 3.622346 3.332650 3.281570 4.404377 0.000000 16 H 4.316706 4.255481 4.316821 5.330080 1.109436 17 C 4.188209 3.083442 2.664346 4.176990 1.423074 18 H 4.744679 3.369026 3.007437 4.442738 2.245305 19 C 3.833494 3.840020 3.598022 4.744422 1.524146 20 C 4.537070 3.336928 2.521453 4.247672 2.341733 21 O 4.173985 4.703863 4.583902 5.485565 2.515166 22 O 5.331917 3.839023 2.793348 4.561788 3.554746 23 O 4.361715 3.819589 3.195354 4.633182 2.383100 16 17 18 19 20 16 H 0.000000 17 C 2.199715 0.000000 18 H 2.709745 1.083238 0.000000 19 C 2.230320 2.324508 3.383161 0.000000 20 C 3.277690 1.450427 2.245005 2.278222 0.000000 21 O 2.895801 3.529313 4.568108 1.221428 3.421712 22 O 4.473018 2.486928 2.951852 3.391566 1.222987 23 O 3.278642 2.343181 3.376587 1.388959 1.430519 21 22 23 21 O 0.000000 22 O 4.440043 0.000000 23 O 2.237942 2.232934 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.414054 -1.067114 0.210317 2 1 0 -2.929688 -2.041868 0.181467 3 6 0 -2.726206 -0.090145 -0.689657 4 1 0 -3.531449 -0.242735 -1.426578 5 6 0 -1.992498 1.116497 -0.740052 6 1 0 -2.235970 1.866386 -1.509445 7 6 0 -0.863449 1.297098 0.086883 8 1 0 -0.558688 2.362245 0.255890 9 6 0 -0.865727 0.525625 1.385728 10 1 0 0.176607 0.482191 1.803943 11 1 0 -1.486908 1.108706 2.120283 12 6 0 -1.409677 -0.887332 1.278469 13 1 0 -0.561450 -1.607301 1.087152 14 1 0 -1.863060 -1.188438 2.263616 15 6 0 0.463322 0.782439 -0.914769 16 1 0 0.379118 1.505509 -1.751983 17 6 0 0.438084 -0.616394 -1.175098 18 1 0 -0.218314 -1.135219 -1.863114 19 6 0 1.686691 0.972072 -0.025709 20 6 0 1.461285 -1.267221 -0.379345 21 8 0 2.229922 1.968177 0.426577 22 8 0 1.811961 -2.415094 -0.144588 23 8 0 2.228515 -0.265910 0.295282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2738342 0.7539541 0.6018240 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 463.2489883548 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.006747 -0.004201 -0.000379 Ang= 0.91 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) = -0.351980662055E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384543 0.003262663 -0.003664088 2 1 0.000314541 0.000215586 0.000065338 3 6 -0.000055195 -0.002623177 0.001143679 4 1 -0.000034701 -0.000260774 0.000103816 5 6 -0.001114669 -0.002370522 -0.001321536 6 1 -0.000482654 0.000065895 0.000514261 7 6 -0.000363844 0.002834231 0.002700126 8 1 0.000545399 0.000138932 -0.000346783 9 6 0.001077397 -0.000324298 0.000713461 10 1 -0.000156912 0.000189212 0.000196282 11 1 -0.000129708 -0.000198589 -0.000123708 12 6 0.000347811 -0.000591071 0.000395317 13 1 -0.000381297 -0.000506074 0.000716560 14 1 -0.000151555 0.000451826 0.000016544 15 6 0.004477985 -0.004536484 -0.000516695 16 1 -0.000226856 -0.000047639 -0.000141838 17 6 -0.003302530 0.005080246 0.000486763 18 1 0.000779438 -0.000905328 -0.000029527 19 6 -0.000332312 0.000198452 -0.000067086 20 6 -0.000612009 0.000118820 -0.000877709 21 8 0.000164947 0.000027446 -0.000053962 22 8 0.000177145 -0.000316685 0.000220660 23 8 -0.000155876 0.000097332 -0.000129875 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080246 RMS 0.001436008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003435112 RMS 0.000580198 Search for a saddle point. Step number 31 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00866 -0.00121 0.00391 0.00595 0.00875 Eigenvalues --- 0.01035 0.01140 0.01490 0.02106 0.02315 Eigenvalues --- 0.02562 0.02879 0.03043 0.03163 0.03433 Eigenvalues --- 0.03613 0.03722 0.03890 0.03938 0.04031 Eigenvalues --- 0.04291 0.04527 0.04670 0.05862 0.06180 Eigenvalues --- 0.07005 0.07204 0.07597 0.08545 0.08698 Eigenvalues --- 0.09457 0.09884 0.10164 0.12717 0.13702 Eigenvalues --- 0.14841 0.16000 0.17657 0.17903 0.23716 Eigenvalues --- 0.29425 0.31157 0.31222 0.31985 0.32237 Eigenvalues --- 0.32391 0.33110 0.34079 0.34596 0.35430 Eigenvalues --- 0.35954 0.36077 0.36488 0.37798 0.40972 Eigenvalues --- 0.41782 0.42973 0.45390 0.55912 0.60365 Eigenvalues --- 0.72050 1.18923 1.19919 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D73 D67 1 0.42613 0.27835 0.19688 -0.18746 0.18716 D74 D23 D48 D32 D20 1 -0.18161 -0.15462 -0.14998 -0.14839 -0.14491 RFO step: Lambda0=4.643974360D-05 Lambda=-2.64452754D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.04794915 RMS(Int)= 0.00463811 Iteration 2 RMS(Cart)= 0.00746989 RMS(Int)= 0.00037183 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00037173 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08458 -0.00028 0.00000 0.00017 0.00017 2.08474 R2 2.57853 -0.00317 0.00000 -0.00857 -0.00868 2.56985 R3 2.79146 0.00080 0.00000 0.00403 0.00451 2.79597 R4 6.05220 -0.00027 0.00000 -0.25989 -0.26061 5.79159 R5 2.08278 0.00006 0.00000 -0.00039 -0.00039 2.08239 R6 2.67037 -0.00040 0.00000 0.00456 0.00463 2.67501 R7 2.08177 -0.00017 0.00000 -0.00101 -0.00101 2.08076 R8 2.66658 0.00277 0.00000 -0.00428 -0.00409 2.66250 R9 2.11783 0.00016 0.00000 -0.00636 -0.00636 2.11146 R10 2.85478 0.00066 0.00000 -0.00359 -0.00365 2.85114 R11 3.28861 0.00201 0.00000 0.07333 0.07396 3.36258 R12 2.12395 -0.00004 0.00000 -0.00097 -0.00097 2.12297 R13 2.12577 -0.00009 0.00000 0.00056 0.00056 2.12633 R14 2.86830 -0.00004 0.00000 0.00157 0.00169 2.86999 R15 2.13334 -0.00018 0.00000 -0.00138 -0.00138 2.13196 R16 2.12687 -0.00004 0.00000 0.00065 0.00065 2.12753 R17 2.09653 0.00015 0.00000 -0.00266 -0.00266 2.09387 R18 2.68922 -0.00344 0.00000 -0.02581 -0.02583 2.66339 R19 2.88022 -0.00031 0.00000 -0.00595 -0.00577 2.87445 R20 2.04702 0.00023 0.00000 0.00205 0.00205 2.04908 R21 2.74091 -0.00040 0.00000 0.00770 0.00751 2.74842 R22 2.30817 0.00006 0.00000 -0.00079 -0.00079 2.30738 R23 2.62475 -0.00064 0.00000 0.00409 0.00423 2.62899 R24 2.31111 0.00041 0.00000 -0.00061 -0.00061 2.31050 R25 2.70329 -0.00024 0.00000 -0.00325 -0.00333 2.69996 A1 2.10423 -0.00076 0.00000 -0.00108 -0.00123 2.10300 A2 2.03117 -0.00064 0.00000 -0.00779 -0.00614 2.02503 A3 2.12859 0.00002 0.00000 -0.06459 -0.06477 2.06382 A4 2.14759 0.00140 0.00000 0.00849 0.00682 2.15441 A5 1.38742 0.00038 0.00000 0.01539 0.01534 1.40277 A6 1.25577 0.00048 0.00000 0.05990 0.06023 1.31601 A7 2.10483 -0.00004 0.00000 0.00429 0.00430 2.10912 A8 2.11311 -0.00048 0.00000 -0.01069 -0.01079 2.10233 A9 2.06431 0.00052 0.00000 0.00588 0.00590 2.07020 A10 2.08451 -0.00025 0.00000 -0.00248 -0.00263 2.08188 A11 2.09882 0.00016 0.00000 -0.00223 -0.00202 2.09680 A12 2.09324 0.00010 0.00000 0.00334 0.00321 2.09645 A13 2.01263 0.00044 0.00000 0.01956 0.01929 2.03192 A14 2.02337 -0.00035 0.00000 0.00148 0.00074 2.02411 A15 1.80787 -0.00049 0.00000 -0.02397 -0.02389 1.78398 A16 1.93490 0.00005 0.00000 0.01282 0.01281 1.94771 A17 1.73205 -0.00004 0.00000 -0.00756 -0.00754 1.72450 A18 1.92302 0.00042 0.00000 -0.00924 -0.00912 1.91390 A19 1.91586 0.00041 0.00000 0.00597 0.00590 1.92175 A20 1.87293 0.00007 0.00000 -0.00639 -0.00597 1.86696 A21 1.99893 -0.00072 0.00000 -0.00346 -0.00406 1.99487 A22 1.86415 -0.00012 0.00000 -0.00078 -0.00086 1.86329 A23 1.89935 0.00028 0.00000 0.00506 0.00546 1.90481 A24 1.90791 0.00011 0.00000 -0.00045 -0.00054 1.90737 A25 1.99113 0.00001 0.00000 0.00279 0.00291 1.99404 A26 1.88674 -0.00008 0.00000 0.00103 0.00122 1.88796 A27 1.90337 0.00012 0.00000 -0.00317 -0.00347 1.89990 A28 1.91388 0.00022 0.00000 0.00601 0.00565 1.91953 A29 1.90875 -0.00014 0.00000 -0.00325 -0.00298 1.90577 A30 1.85500 -0.00014 0.00000 -0.00387 -0.00384 1.85115 A31 1.75558 0.00033 0.00000 -0.02017 -0.02042 1.73516 A32 1.96326 -0.00027 0.00000 -0.00995 -0.00996 1.95331 A33 1.81255 -0.00044 0.00000 -0.00838 -0.00775 1.80480 A34 2.09584 -0.00041 0.00000 0.01378 0.01379 2.10963 A35 2.00426 -0.00023 0.00000 0.00962 0.00926 2.01352 A36 1.81650 0.00091 0.00000 0.01009 0.00954 1.82604 A37 1.64586 0.00061 0.00000 0.04375 0.04328 1.68914 A38 1.23207 -0.00023 0.00000 -0.00978 -0.00984 1.22222 A39 1.90473 0.00004 0.00000 -0.03053 -0.03102 1.87371 A40 2.21147 0.00083 0.00000 0.02359 0.02340 2.23487 A41 1.90519 -0.00017 0.00000 -0.00117 -0.00056 1.90462 A42 2.16642 -0.00066 0.00000 -0.02243 -0.02284 2.14357 A43 2.31101 0.00032 0.00000 0.00611 0.00599 2.31701 A44 1.91455 -0.00041 0.00000 -0.00468 -0.00445 1.91009 A45 2.05761 0.00009 0.00000 -0.00142 -0.00153 2.05608 A46 2.38728 -0.00007 0.00000 -0.00194 -0.00178 2.38550 A47 1.89970 0.00025 0.00000 -0.00144 -0.00176 1.89794 A48 1.99617 -0.00018 0.00000 0.00336 0.00352 1.99969 A49 1.88144 -0.00057 0.00000 -0.00173 -0.00174 1.87971 D1 0.05224 -0.00005 0.00000 0.00986 0.00983 0.06208 D2 -3.04200 -0.00005 0.00000 0.02274 0.02275 -3.01925 D3 -3.06722 0.00022 0.00000 0.03085 0.03092 -3.03630 D4 0.12172 0.00022 0.00000 0.04373 0.04384 0.16556 D5 2.16484 0.00008 0.00000 -0.05694 -0.05711 2.10773 D6 -0.92940 0.00008 0.00000 -0.04407 -0.04420 -0.97360 D7 -3.00831 -0.00004 0.00000 -0.05552 -0.05564 -3.06395 D8 1.14103 -0.00027 0.00000 -0.06586 -0.06578 1.07524 D9 -0.86874 -0.00012 0.00000 -0.06018 -0.06009 -0.92883 D10 0.11201 -0.00030 0.00000 -0.07563 -0.07581 0.03620 D11 -2.02183 -0.00053 0.00000 -0.08596 -0.08596 -2.10779 D12 2.25159 -0.00038 0.00000 -0.08029 -0.08027 2.17133 D13 1.22630 -0.00032 0.00000 -0.00728 -0.00811 1.21819 D14 -0.90754 -0.00055 0.00000 -0.01761 -0.01826 -0.92580 D15 -2.91730 -0.00040 0.00000 -0.01194 -0.01256 -2.92987 D16 3.04346 0.00037 0.00000 0.01726 0.01803 3.06149 D17 0.81782 -0.00032 0.00000 0.00709 0.00773 0.82555 D18 -1.28512 0.00045 0.00000 0.02694 0.02712 -1.25800 D19 0.95615 0.00104 0.00000 0.01823 0.01887 0.97502 D20 -1.26950 0.00035 0.00000 0.00806 0.00857 -1.26092 D21 2.91076 0.00111 0.00000 0.02791 0.02796 2.93871 D22 -1.31407 -0.00013 0.00000 0.04817 0.04734 -1.26674 D23 2.74347 -0.00083 0.00000 0.03800 0.03704 2.78051 D24 0.64053 -0.00006 0.00000 0.05785 0.05643 0.69696 D25 3.08986 0.00017 0.00000 0.00761 0.00750 3.09737 D26 0.07168 0.00007 0.00000 0.02004 0.01992 0.09160 D27 -0.00546 0.00018 0.00000 0.02022 0.02017 0.01471 D28 -3.02364 0.00008 0.00000 0.03265 0.03258 -2.99106 D29 -2.78579 -0.00032 0.00000 -0.08813 -0.08843 -2.87423 D30 -0.48342 -0.00015 0.00000 -0.04566 -0.04575 -0.52917 D31 1.62504 -0.00018 0.00000 -0.07339 -0.07324 1.55179 D32 0.47983 -0.00040 0.00000 -0.07522 -0.07550 0.40434 D33 2.78221 -0.00022 0.00000 -0.03275 -0.03282 2.74939 D34 -1.39252 -0.00025 0.00000 -0.06048 -0.06031 -1.45283 D35 2.83647 -0.00020 0.00000 0.01667 0.01653 2.85300 D36 -1.42712 -0.00010 0.00000 0.01534 0.01527 -1.41185 D37 0.69413 -0.00037 0.00000 0.00789 0.00771 0.70184 D38 -1.10871 0.00016 0.00000 0.06074 0.06055 -1.04816 D39 0.91088 0.00026 0.00000 0.05941 0.05930 0.97018 D40 3.03213 -0.00001 0.00000 0.05196 0.05174 3.08386 D41 0.79112 0.00036 0.00000 0.05352 0.05330 0.84442 D42 2.81071 0.00046 0.00000 0.05219 0.05205 2.86276 D43 -1.35123 0.00019 0.00000 0.04474 0.04449 -1.30674 D44 1.06528 0.00033 0.00000 0.03156 0.03136 1.09664 D45 -1.18612 0.00076 0.00000 0.03419 0.03377 -1.15235 D46 -3.13939 0.00006 0.00000 0.03130 0.03111 -3.10828 D47 -1.01186 0.00003 0.00000 0.02092 0.02076 -0.99110 D48 3.01992 0.00046 0.00000 0.02355 0.02317 3.04309 D49 1.06665 -0.00025 0.00000 0.02066 0.02051 1.08716 D50 -3.04292 -0.00016 0.00000 0.01357 0.01332 -3.02960 D51 0.98886 0.00027 0.00000 0.01620 0.01573 1.00459 D52 -0.96440 -0.00044 0.00000 0.01331 0.01307 -0.95134 D53 -0.50234 0.00027 0.00000 0.04941 0.04901 -0.45334 D54 1.61655 0.00033 0.00000 0.05713 0.05686 1.67341 D55 -2.63898 0.00021 0.00000 0.05402 0.05373 -2.58525 D56 -2.65359 0.00002 0.00000 0.04015 0.03996 -2.61362 D57 -0.53470 0.00009 0.00000 0.04787 0.04782 -0.48687 D58 1.49296 -0.00003 0.00000 0.04477 0.04469 1.53764 D59 1.59962 -0.00005 0.00000 0.03850 0.03823 1.63785 D60 -2.56467 0.00002 0.00000 0.04622 0.04609 -2.51859 D61 -0.53702 -0.00011 0.00000 0.04312 0.04295 -0.49407 D62 0.11766 0.00025 0.00000 -0.01475 -0.01560 0.10206 D63 1.32064 0.00026 0.00000 0.00170 0.00134 1.32197 D64 -1.83655 0.00000 0.00000 0.00081 0.00041 -1.83614 D65 -1.94198 0.00035 0.00000 0.01135 0.01093 -1.93105 D66 -0.73900 0.00036 0.00000 0.02780 0.02786 -0.71113 D67 2.38700 0.00010 0.00000 0.02691 0.02694 2.41394 D68 2.06847 0.00012 0.00000 -0.02335 -0.02382 2.04465 D69 -3.01173 0.00013 0.00000 -0.00691 -0.00688 -3.01862 D70 0.11426 -0.00013 0.00000 -0.00779 -0.00781 0.10645 D71 -1.17451 -0.00012 0.00000 -0.00366 -0.00362 -1.17813 D72 1.96051 -0.00006 0.00000 -0.00156 -0.00148 1.95903 D73 0.72481 -0.00008 0.00000 -0.02821 -0.02832 0.69649 D74 -2.42335 -0.00002 0.00000 -0.02611 -0.02618 -2.44953 D75 3.05090 -0.00001 0.00000 0.00670 0.00676 3.05766 D76 -0.09727 0.00005 0.00000 0.00881 0.00890 -0.08837 D77 1.25875 -0.00044 0.00000 -0.03393 -0.03337 1.22537 D78 -1.87318 -0.00049 0.00000 -0.03168 -0.03100 -1.90418 D79 3.03557 0.00020 0.00000 0.00247 0.00227 3.03783 D80 -0.09636 0.00015 0.00000 0.00472 0.00464 -0.09172 D81 -0.12113 -0.00003 0.00000 0.00211 0.00189 -0.11924 D82 3.03013 -0.00008 0.00000 0.00435 0.00426 3.03439 D83 0.04081 -0.00004 0.00000 -0.00692 -0.00696 0.03385 D84 -3.10627 0.00002 0.00000 -0.00513 -0.00515 -3.11143 D85 0.03148 -0.00012 0.00000 0.00118 0.00127 0.03274 D86 -3.10284 -0.00016 0.00000 0.00290 0.00308 -3.09976 Item Value Threshold Converged? Maximum Force 0.003435 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.315463 0.001800 NO RMS Displacement 0.051899 0.001200 NO Predicted change in Energy=-1.061060D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.024634 -1.453854 0.436483 2 1 0 -2.240504 -2.533054 0.512476 3 6 0 -2.607550 -0.700174 -0.533836 4 1 0 -3.347450 -1.139362 -1.222284 5 6 0 -2.220324 0.647913 -0.724905 6 1 0 -2.674619 1.227945 -1.543185 7 6 0 -1.150126 1.188219 0.015252 8 1 0 -1.061570 2.302029 0.020517 9 6 0 -0.939346 0.607896 1.391895 10 1 0 0.084612 0.873278 1.770283 11 1 0 -1.678247 1.109481 2.076383 12 6 0 -1.124533 -0.897450 1.470569 13 1 0 -0.125407 -1.413920 1.382218 14 1 0 -1.526441 -1.168300 2.486749 15 6 0 0.249920 0.808484 -1.015249 16 1 0 -0.019734 1.399902 -1.912601 17 6 0 0.475846 -0.579790 -1.105103 18 1 0 -0.078545 -1.311097 -1.682683 19 6 0 1.430399 1.338751 -0.215866 20 6 0 1.630512 -0.928292 -0.292342 21 8 0 1.783245 2.466294 0.092378 22 8 0 2.196524 -1.954843 0.055129 23 8 0 2.211576 0.272761 0.218721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103199 0.000000 3 C 1.359906 2.142182 0.000000 4 H 2.144820 2.485377 1.101952 0.000000 5 C 2.409261 3.413220 1.415552 2.170748 0.000000 6 H 3.396117 4.308052 2.177367 2.481899 1.101092 7 C 2.814738 3.909480 2.447776 3.431816 1.408932 8 H 3.899638 5.000994 3.422073 4.314276 2.152781 9 C 2.518229 3.511689 2.863982 3.960531 2.474541 10 H 3.412255 4.311768 3.877170 4.978476 3.404333 11 H 3.062669 4.003748 3.309335 4.327208 2.890347 12 C 1.479561 2.199667 2.501179 3.500191 2.899830 13 H 2.122044 2.546085 3.215856 4.152152 3.616601 14 H 2.129161 2.504035 3.242202 4.132050 3.754308 15 C 3.521264 4.438698 3.266947 4.096101 2.492427 16 H 4.204966 5.126496 3.606674 4.242416 2.611265 17 C 3.064780 3.716230 3.138179 3.865804 2.986827 18 H 2.880713 3.314509 2.844106 3.305631 3.056514 19 C 4.490150 5.384876 4.534683 5.475560 3.750221 20 C 3.763973 4.267055 4.251061 5.068476 4.183357 21 O 5.475939 6.431215 5.449564 6.407271 4.472475 22 O 4.267856 4.497856 5.000020 5.747385 5.185686 23 O 4.579748 5.270665 4.973622 5.913828 4.546747 6 7 8 9 10 6 H 0.000000 7 C 2.180455 0.000000 8 H 2.490130 1.117338 0.000000 9 C 3.465593 1.508757 2.183050 0.000000 10 H 4.326455 2.168847 2.533129 1.123430 0.000000 11 H 3.756070 2.129171 2.455412 1.125205 1.804760 12 C 4.000348 2.543348 3.513301 1.518733 2.165026 13 H 4.694243 3.112840 4.066806 2.179525 2.329373 14 H 4.827077 3.435562 4.282708 2.167546 2.697564 15 C 3.001266 1.779399 2.241316 2.692384 2.791185 16 H 2.685973 2.244820 2.374069 3.520321 3.721808 17 C 3.658586 2.650441 3.454787 3.106182 3.245353 18 H 3.633978 3.205909 4.113625 3.725123 4.089143 19 C 4.315695 2.595223 2.682106 2.955458 2.443889 20 C 4.974749 3.508017 4.216653 3.435214 3.144819 21 O 4.907253 3.200639 2.850460 3.543288 2.870265 22 O 6.034301 4.591350 5.360722 4.264769 3.924309 23 O 5.281249 3.490058 3.856255 3.378900 2.700360 11 12 13 14 15 11 H 0.000000 12 C 2.168267 0.000000 13 H 3.043145 1.128184 0.000000 14 H 2.319424 1.125838 1.800892 0.000000 15 C 3.656038 3.313401 3.290562 4.396262 0.000000 16 H 4.329781 4.236065 4.334120 5.312260 1.108030 17 C 4.197095 3.048968 2.691476 4.154142 1.409405 18 H 4.748560 3.347864 3.066984 4.415989 2.246327 19 C 3.869192 3.791086 3.542824 4.725709 1.521093 20 C 4.550963 3.270944 2.474518 4.212754 2.333457 21 O 4.214160 4.655036 4.512505 5.467843 2.515205 22 O 5.337546 3.761777 2.728576 4.515738 3.545554 23 O 4.391097 3.750486 3.108072 4.603627 2.378608 16 17 18 19 20 16 H 0.000000 17 C 2.194728 0.000000 18 H 2.721367 1.084324 0.000000 19 C 2.232832 2.320067 3.383809 0.000000 20 C 3.281622 1.454403 2.236172 2.277143 0.000000 21 O 2.899633 3.524469 4.570098 1.221012 3.419731 22 O 4.476391 2.489507 2.934338 3.392366 1.222666 23 O 3.285076 2.343526 3.371736 1.391200 1.428758 21 22 23 21 O 0.000000 22 O 4.440568 0.000000 23 O 2.238530 2.233654 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.303485 -1.091757 0.203143 2 1 0 -2.740892 -2.103522 0.157805 3 6 0 -2.670289 -0.140432 -0.696734 4 1 0 -3.450449 -0.344111 -1.447842 5 6 0 -2.004318 1.108165 -0.732476 6 1 0 -2.288678 1.848550 -1.496263 7 6 0 -0.883023 1.335624 0.089746 8 1 0 -0.566852 2.399821 0.216093 9 6 0 -0.863915 0.591134 1.401889 10 1 0 0.173081 0.596578 1.833980 11 1 0 -1.515848 1.166944 2.115690 12 6 0 -1.359423 -0.841838 1.314623 13 1 0 -0.485314 -1.545626 1.198799 14 1 0 -1.857622 -1.120913 2.284894 15 6 0 0.457031 0.773375 -0.937090 16 1 0 0.359316 1.493791 -1.773260 17 6 0 0.395663 -0.615588 -1.168257 18 1 0 -0.268904 -1.153345 -1.835286 19 6 0 1.681139 0.962034 -0.054087 20 6 0 1.412519 -1.277549 -0.366321 21 8 0 2.243655 1.954131 0.382019 22 8 0 1.736843 -2.429327 -0.115057 23 8 0 2.203348 -0.281950 0.285384 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2618446 0.7747380 0.6143830 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 464.4024557173 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.008613 -0.002819 0.000645 Ang= 1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.360707479028E-01 A.U. after 14 cycles NFock= 13 Conv=0.92D-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 0.001971012 -0.000264116 0.001222398 2 1 0.000426536 0.000013963 0.000221548 3 6 -0.000278708 0.001946681 -0.001220008 4 1 0.000070855 0.000173924 0.000021960 5 6 0.000166620 -0.000206457 -0.001184037 6 1 -0.000143781 0.000097625 0.000208663 7 6 -0.006665550 0.001363582 0.003780455 8 1 0.000431244 0.000099805 -0.000388311 9 6 0.001005005 -0.000822293 -0.000321386 10 1 0.000065678 0.000038656 -0.000288098 11 1 0.000008943 -0.000216877 0.000119823 12 6 -0.000102375 -0.000740997 0.000185217 13 1 -0.000152506 -0.000096925 0.000616927 14 1 -0.000387357 0.000315222 -0.000153929 15 6 0.004990664 0.002153867 -0.004013071 16 1 -0.000809310 0.000368411 0.000289349 17 6 -0.001709881 -0.004742377 0.000358927 18 1 -0.000027397 0.000306287 -0.000765781 19 6 -0.000167068 0.000249909 0.000700483 20 6 0.001231929 -0.000171037 0.000791309 21 8 0.000102528 -0.000108789 -0.000124585 22 8 -0.000054222 0.000214929 -0.000130920 23 8 0.000027142 0.000027008 0.000073067 ------------------------------------------------------------------- Cartesian Forces: Max 0.006665550 RMS 0.001486065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004592321 RMS 0.000579421 Search for a saddle point. Step number 32 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01035 -0.00029 0.00395 0.00596 0.00876 Eigenvalues --- 0.01033 0.01141 0.01490 0.02108 0.02320 Eigenvalues --- 0.02572 0.02887 0.03046 0.03177 0.03451 Eigenvalues --- 0.03615 0.03726 0.03919 0.03965 0.04036 Eigenvalues --- 0.04287 0.04525 0.04683 0.05894 0.06180 Eigenvalues --- 0.07013 0.07217 0.07599 0.08574 0.08708 Eigenvalues --- 0.09448 0.09863 0.10176 0.12763 0.13907 Eigenvalues --- 0.14900 0.16029 0.17777 0.17907 0.23785 Eigenvalues --- 0.29491 0.31176 0.31285 0.31990 0.32237 Eigenvalues --- 0.32393 0.33121 0.34087 0.34633 0.35464 Eigenvalues --- 0.35982 0.36107 0.36490 0.37840 0.41029 Eigenvalues --- 0.41905 0.42987 0.45444 0.56067 0.60409 Eigenvalues --- 0.72210 1.18924 1.19920 Eigenvectors required to have negative eigenvalues: R11 D32 D29 D73 D67 1 0.47217 -0.20910 -0.20463 -0.20008 0.19830 D74 D65 D38 D39 D40 1 -0.19270 0.18974 0.17792 0.17180 0.15823 RFO step: Lambda0=9.784107137D-04 Lambda=-1.26857196D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.05327795 RMS(Int)= 0.00489938 Iteration 2 RMS(Cart)= 0.00795985 RMS(Int)= 0.00045886 Iteration 3 RMS(Cart)= 0.00001334 RMS(Int)= 0.00045876 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08474 -0.00008 0.00000 0.00041 0.00041 2.08515 R2 2.56985 0.00237 0.00000 0.00935 0.00885 2.57870 R3 2.79597 -0.00068 0.00000 -0.00105 -0.00027 2.79570 R4 5.79159 -0.00023 0.00000 -0.26341 -0.26384 5.52776 R5 2.08239 -0.00013 0.00000 0.00032 0.00032 2.08271 R6 2.67501 -0.00059 0.00000 -0.01680 -0.01697 2.65804 R7 2.08076 -0.00004 0.00000 -0.00060 -0.00060 2.08017 R8 2.66250 -0.00034 0.00000 0.02144 0.02176 2.68425 R9 2.11146 0.00013 0.00000 0.00292 0.00292 2.11438 R10 2.85114 0.00042 0.00000 0.00253 0.00220 2.85334 R11 3.36258 0.00459 0.00000 -0.07657 -0.07622 3.28636 R12 2.12297 -0.00003 0.00000 0.00006 0.00006 2.12304 R13 2.12633 -0.00003 0.00000 -0.00069 -0.00069 2.12564 R14 2.86999 -0.00017 0.00000 -0.00088 -0.00061 2.86938 R15 2.13196 -0.00014 0.00000 0.00024 0.00024 2.13220 R16 2.12753 -0.00008 0.00000 0.00128 0.00128 2.12880 R17 2.09387 0.00016 0.00000 0.00471 0.00471 2.09859 R18 2.66339 0.00296 0.00000 0.02817 0.02826 2.69165 R19 2.87445 0.00029 0.00000 0.00181 0.00200 2.87645 R20 2.04908 0.00022 0.00000 -0.00114 -0.00114 2.04793 R21 2.74842 0.00111 0.00000 -0.00862 -0.00878 2.73964 R22 2.30738 -0.00010 0.00000 0.00067 0.00067 2.30805 R23 2.62899 0.00042 0.00000 -0.00134 -0.00129 2.62770 R24 2.31050 -0.00024 0.00000 0.00180 0.00180 2.31230 R25 2.69996 0.00034 0.00000 0.00233 0.00216 2.70212 A1 2.10300 0.00027 0.00000 -0.00277 -0.00292 2.10008 A2 2.02503 -0.00043 0.00000 -0.00074 0.00020 2.02523 A3 2.06382 -0.00069 0.00000 -0.04418 -0.04413 2.01969 A4 2.15441 0.00015 0.00000 0.00264 0.00160 2.15601 A5 1.40277 0.00004 0.00000 0.00409 0.00370 1.40646 A6 1.31601 0.00080 0.00000 0.05610 0.05641 1.37242 A7 2.10912 -0.00002 0.00000 -0.00390 -0.00372 2.10540 A8 2.10233 0.00030 0.00000 -0.00229 -0.00279 2.09954 A9 2.07020 -0.00026 0.00000 0.00538 0.00557 2.07577 A10 2.08188 0.00037 0.00000 0.00942 0.00914 2.09101 A11 2.09680 -0.00066 0.00000 -0.00886 -0.00864 2.08816 A12 2.09645 0.00033 0.00000 -0.00308 -0.00325 2.09321 A13 2.03192 -0.00014 0.00000 -0.01449 -0.01505 2.01687 A14 2.02411 0.00057 0.00000 -0.00735 -0.00766 2.01645 A15 1.78398 -0.00029 0.00000 0.00032 0.00039 1.78437 A16 1.94771 0.00010 0.00000 -0.00927 -0.00932 1.93839 A17 1.72450 0.00015 0.00000 0.04011 0.04032 1.76482 A18 1.91390 -0.00058 0.00000 0.00171 0.00160 1.91550 A19 1.92175 -0.00002 0.00000 0.00028 0.00045 1.92220 A20 1.86696 -0.00039 0.00000 0.00332 0.00380 1.87076 A21 1.99487 0.00067 0.00000 -0.00432 -0.00539 1.98948 A22 1.86329 0.00017 0.00000 -0.00093 -0.00109 1.86220 A23 1.90481 -0.00023 0.00000 0.00069 0.00113 1.90593 A24 1.90737 -0.00023 0.00000 0.00119 0.00139 1.90876 A25 1.99404 -0.00063 0.00000 -0.00128 -0.00089 1.99315 A26 1.88796 0.00008 0.00000 0.00595 0.00599 1.89395 A27 1.89990 0.00039 0.00000 -0.00389 -0.00418 1.89572 A28 1.91953 0.00043 0.00000 0.00138 0.00098 1.92051 A29 1.90577 -0.00012 0.00000 0.00072 0.00087 1.90664 A30 1.85115 -0.00012 0.00000 -0.00306 -0.00300 1.84816 A31 1.73516 -0.00023 0.00000 0.02058 0.02035 1.75551 A32 1.95331 -0.00076 0.00000 -0.00120 -0.00199 1.95132 A33 1.80480 0.00046 0.00000 0.02926 0.03032 1.83512 A34 2.10963 0.00053 0.00000 -0.01940 -0.01898 2.09065 A35 2.01352 0.00013 0.00000 -0.01119 -0.01204 2.00148 A36 1.82604 -0.00019 0.00000 -0.00803 -0.00859 1.81745 A37 1.68914 0.00009 0.00000 0.02567 0.02521 1.71436 A38 1.22222 0.00028 0.00000 0.02910 0.03069 1.25291 A39 1.87371 0.00002 0.00000 -0.02268 -0.02338 1.85033 A40 2.23487 -0.00005 0.00000 -0.01397 -0.01533 2.21954 A41 1.90462 -0.00043 0.00000 0.00125 0.00173 1.90635 A42 2.14357 0.00048 0.00000 0.01204 0.01197 2.15555 A43 2.31701 0.00002 0.00000 -0.00253 -0.00267 2.31433 A44 1.91009 0.00011 0.00000 0.00337 0.00366 1.91376 A45 2.05608 -0.00013 0.00000 -0.00085 -0.00099 2.05508 A46 2.38550 0.00007 0.00000 0.00209 0.00220 2.38770 A47 1.89794 -0.00012 0.00000 0.00111 0.00090 1.89884 A48 1.99969 0.00004 0.00000 -0.00322 -0.00311 1.99658 A49 1.87971 0.00067 0.00000 0.00326 0.00322 1.88293 D1 0.06208 -0.00002 0.00000 0.00414 0.00417 0.06624 D2 -3.01925 -0.00034 0.00000 0.01995 0.02022 -2.99903 D3 -3.03630 0.00021 0.00000 0.02932 0.02921 -3.00709 D4 0.16556 -0.00011 0.00000 0.04513 0.04527 0.21082 D5 2.10773 -0.00077 0.00000 -0.04533 -0.04535 2.06238 D6 -0.97360 -0.00110 0.00000 -0.02952 -0.02930 -1.00290 D7 -3.06395 0.00012 0.00000 -0.03535 -0.03542 -3.09937 D8 1.07524 -0.00007 0.00000 -0.04071 -0.04058 1.03467 D9 -0.92883 -0.00018 0.00000 -0.03822 -0.03802 -0.96685 D10 0.03620 -0.00009 0.00000 -0.05955 -0.05955 -0.02335 D11 -2.10779 -0.00028 0.00000 -0.06490 -0.06471 -2.17250 D12 2.17133 -0.00038 0.00000 -0.06241 -0.06216 2.10917 D13 1.21819 0.00053 0.00000 -0.00959 -0.01064 1.20755 D14 -0.92580 0.00034 0.00000 -0.01495 -0.01580 -0.94159 D15 -2.92987 0.00024 0.00000 -0.01246 -0.01324 -2.94311 D16 3.06149 0.00014 0.00000 0.04258 0.04320 3.10469 D17 0.82555 0.00027 0.00000 0.07092 0.07095 0.89650 D18 -1.25800 -0.00028 0.00000 0.04802 0.04838 -1.20962 D19 0.97502 -0.00010 0.00000 0.04845 0.04884 1.02385 D20 -1.26092 0.00002 0.00000 0.07679 0.07659 -1.18433 D21 2.93871 -0.00053 0.00000 0.05389 0.05401 2.99273 D22 -1.26674 0.00008 0.00000 0.07116 0.07071 -1.19603 D23 2.78051 0.00020 0.00000 0.09950 0.09847 2.87897 D24 0.69696 -0.00035 0.00000 0.07660 0.07589 0.77285 D25 3.09737 0.00017 0.00000 -0.00893 -0.00942 3.08794 D26 0.09160 -0.00014 0.00000 0.01248 0.01224 0.10384 D27 0.01471 -0.00015 0.00000 0.00684 0.00667 0.02138 D28 -2.99106 -0.00046 0.00000 0.02826 0.02833 -2.96272 D29 -2.87423 -0.00006 0.00000 -0.00803 -0.00850 -2.88272 D30 -0.52917 0.00060 0.00000 -0.04852 -0.04866 -0.57783 D31 1.55179 -0.00001 0.00000 -0.05004 -0.05040 1.50139 D32 0.40434 -0.00038 0.00000 0.01259 0.01222 0.41656 D33 2.74939 0.00029 0.00000 -0.02790 -0.02794 2.72145 D34 -1.45283 -0.00033 0.00000 -0.02941 -0.02968 -1.48251 D35 2.85300 -0.00014 0.00000 0.02801 0.02780 2.88080 D36 -1.41185 -0.00016 0.00000 0.02890 0.02885 -1.38300 D37 0.70184 -0.00031 0.00000 0.03005 0.02991 0.73175 D38 -1.04816 0.00037 0.00000 -0.01294 -0.01318 -1.06134 D39 0.97018 0.00035 0.00000 -0.01206 -0.01213 0.95805 D40 3.08386 0.00020 0.00000 -0.01090 -0.01107 3.07280 D41 0.84442 0.00029 0.00000 0.03097 0.03094 0.87536 D42 2.86276 0.00026 0.00000 0.03186 0.03199 2.89475 D43 -1.30674 0.00012 0.00000 0.03301 0.03305 -1.27369 D44 1.09664 -0.00017 0.00000 0.05228 0.05166 1.14830 D45 -1.15235 -0.00025 0.00000 0.06291 0.06237 -1.08999 D46 -3.10828 0.00003 0.00000 0.05717 0.05694 -3.05134 D47 -0.99110 0.00002 0.00000 0.05411 0.05363 -0.93747 D48 3.04309 -0.00006 0.00000 0.06474 0.06433 3.10742 D49 1.08716 0.00023 0.00000 0.05901 0.05891 1.14607 D50 -3.02960 0.00004 0.00000 0.04469 0.04370 -2.98590 D51 1.00459 -0.00004 0.00000 0.05532 0.05440 1.05899 D52 -0.95134 0.00025 0.00000 0.04959 0.04898 -0.90236 D53 -0.45334 0.00052 0.00000 0.02075 0.02053 -0.43281 D54 1.67341 0.00051 0.00000 0.02865 0.02847 1.70188 D55 -2.58525 0.00054 0.00000 0.02615 0.02591 -2.55934 D56 -2.61362 0.00024 0.00000 0.02295 0.02294 -2.59069 D57 -0.48687 0.00023 0.00000 0.03085 0.03088 -0.45599 D58 1.53764 0.00026 0.00000 0.02835 0.02832 1.56596 D59 1.63785 0.00030 0.00000 0.02301 0.02283 1.66068 D60 -2.51859 0.00029 0.00000 0.03090 0.03077 -2.48782 D61 -0.49407 0.00032 0.00000 0.02841 0.02821 -0.46586 D62 0.10206 -0.00051 0.00000 -0.05115 -0.05264 0.04942 D63 1.32197 -0.00008 0.00000 0.00860 0.00745 1.32942 D64 -1.83614 -0.00045 0.00000 -0.03747 -0.03817 -1.87431 D65 -1.93105 0.00007 0.00000 -0.06410 -0.06481 -1.99586 D66 -0.71113 0.00050 0.00000 -0.00434 -0.00473 -0.71586 D67 2.41394 0.00013 0.00000 -0.05042 -0.05034 2.36359 D68 2.04465 -0.00040 0.00000 -0.02193 -0.02284 2.02181 D69 -3.01862 0.00003 0.00000 0.03783 0.03725 -2.98137 D70 0.10645 -0.00035 0.00000 -0.00825 -0.00837 0.09808 D71 -1.17813 -0.00039 0.00000 0.01217 0.01186 -1.16627 D72 1.95903 -0.00037 0.00000 0.01085 0.01039 1.96941 D73 0.69649 -0.00035 0.00000 0.04865 0.04831 0.74480 D74 -2.44953 -0.00032 0.00000 0.04732 0.04684 -2.40270 D75 3.05766 0.00033 0.00000 0.00454 0.00490 3.06256 D76 -0.08837 0.00036 0.00000 0.00322 0.00343 -0.08493 D77 1.22537 0.00023 0.00000 -0.01044 -0.00976 1.21562 D78 -1.90418 0.00031 0.00000 -0.00908 -0.00835 -1.91253 D79 3.03783 0.00017 0.00000 0.00934 0.00927 3.04710 D80 -0.09172 0.00024 0.00000 0.01069 0.01067 -0.08105 D81 -0.11924 -0.00019 0.00000 -0.03413 -0.03463 -0.15387 D82 3.03439 -0.00012 0.00000 -0.03277 -0.03322 3.00117 D83 0.03385 -0.00020 0.00000 0.00395 0.00371 0.03756 D84 -3.11143 -0.00018 0.00000 0.00284 0.00248 -3.10894 D85 0.03274 0.00004 0.00000 -0.00838 -0.00827 0.02447 D86 -3.09976 0.00010 0.00000 -0.00739 -0.00725 -3.10701 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.000579 0.000300 NO Maximum Displacement 0.291861 0.001800 NO RMS Displacement 0.056546 0.001200 NO Predicted change in Energy=-1.577351D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.930364 -1.451950 0.419739 2 1 0 -2.086058 -2.542778 0.477870 3 6 0 -2.553445 -0.717585 -0.546996 4 1 0 -3.266146 -1.192247 -1.240847 5 6 0 -2.225475 0.637885 -0.730268 6 1 0 -2.695866 1.209321 -1.545068 7 6 0 -1.154272 1.207600 0.008389 8 1 0 -1.111737 2.325666 0.012630 9 6 0 -0.953681 0.651683 1.397843 10 1 0 0.053730 0.953206 1.793286 11 1 0 -1.720295 1.135948 2.063466 12 6 0 -1.092963 -0.857820 1.484845 13 1 0 -0.074596 -1.342536 1.452255 14 1 0 -1.533711 -1.132989 2.484373 15 6 0 0.222187 0.823443 -0.982638 16 1 0 -0.000770 1.430395 -1.885502 17 6 0 0.410318 -0.583178 -1.104408 18 1 0 -0.159451 -1.269090 -1.720310 19 6 0 1.430341 1.292248 -0.184178 20 6 0 1.565750 -0.979652 -0.323651 21 8 0 1.821351 2.400089 0.149792 22 8 0 2.115121 -2.027798 -0.012486 23 8 0 2.183632 0.192952 0.212860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103415 0.000000 3 C 1.364588 2.144792 0.000000 4 H 2.146930 2.484055 1.102123 0.000000 5 C 2.403542 3.405239 1.406574 2.166349 0.000000 6 H 3.395413 4.306088 2.174718 2.487026 1.100776 7 C 2.800845 3.892811 2.443865 3.432181 1.420445 8 H 3.886678 4.986732 3.413660 4.311425 2.154278 9 C 2.517115 3.511867 2.866451 3.963617 2.479214 10 H 3.407056 4.304755 3.881472 4.983022 3.415044 11 H 3.072977 4.022552 3.308208 4.327659 2.882399 12 C 1.479419 2.199846 2.506203 3.501994 2.902833 13 H 2.126484 2.536925 3.245345 4.178681 3.648527 14 H 2.126448 2.513692 3.225154 4.108784 3.734762 15 C 3.431844 4.335035 3.204479 4.037097 2.467625 16 H 4.164779 5.071495 3.594658 4.237513 2.629059 17 C 2.925163 3.546199 3.018719 3.729071 2.928887 18 H 2.783771 3.188431 2.722504 3.144415 2.980804 19 C 4.380602 5.245073 4.476786 5.417218 3.753850 20 C 3.605344 4.052346 4.133562 4.922771 4.141878 21 O 5.383906 6.309312 5.417033 6.381331 4.500741 22 O 4.109059 4.260934 4.878305 5.582567 5.144108 23 O 4.435477 5.077864 4.883273 5.807936 4.530748 6 7 8 9 10 6 H 0.000000 7 C 2.188549 0.000000 8 H 2.486386 1.118882 0.000000 9 C 3.465097 1.509921 2.178534 0.000000 10 H 4.332492 2.170217 2.532330 1.123462 0.000000 11 H 3.738803 2.132805 2.447795 1.124839 1.803762 12 C 4.002842 2.539614 3.507471 1.518410 2.165607 13 H 4.729374 3.123082 4.074787 2.180061 2.324478 14 H 4.803480 3.428239 4.271986 2.168418 2.711047 15 C 2.996709 1.739066 2.242005 2.660612 2.784056 16 H 2.725493 2.228683 2.374587 3.506392 3.710008 17 C 3.613255 2.625480 3.467823 3.105903 3.299130 18 H 3.550582 3.179948 4.102707 3.747406 4.162860 19 C 4.345628 2.593158 2.751154 2.932008 2.433181 20 C 4.944172 3.506115 4.266984 3.460106 3.240920 21 O 4.969480 3.208793 2.937237 3.509324 2.814076 22 O 5.997778 4.599692 5.419031 4.311171 4.049262 23 O 5.285151 3.494699 3.930397 3.384871 2.759024 11 12 13 14 15 11 H 0.000000 12 C 2.168746 0.000000 13 H 3.037234 1.128310 0.000000 14 H 2.315178 1.126513 1.799499 0.000000 15 C 3.626244 3.262628 3.272346 4.350973 0.000000 16 H 4.317153 4.217589 4.339956 5.293076 1.110524 17 C 4.186924 3.006578 2.710773 4.118360 1.424361 18 H 4.747358 3.363571 3.174549 4.425661 2.251334 19 C 3.873350 3.711535 3.447439 4.667820 1.522153 20 C 4.579540 3.217803 2.444639 4.185113 2.343198 21 O 4.219414 4.570510 4.392979 5.402716 2.515061 22 O 5.387883 3.728626 2.722115 4.510983 3.557242 23 O 4.422061 3.668534 2.998902 4.553738 2.382016 16 17 18 19 20 16 H 0.000000 17 C 2.198540 0.000000 18 H 2.709187 1.083720 0.000000 19 C 2.227479 2.324757 3.383430 0.000000 20 C 3.271344 1.449758 2.238471 2.280202 0.000000 21 O 2.898767 3.530427 4.569873 1.221367 3.422299 22 O 4.465902 2.487081 2.943803 3.394276 1.223618 23 O 3.272002 2.341413 3.371165 1.390517 1.429903 21 22 23 21 O 0.000000 22 O 4.440588 0.000000 23 O 2.237561 2.233205 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.179672 -1.123757 0.252647 2 1 0 -2.540860 -2.166268 0.237143 3 6 0 -2.612189 -0.230724 -0.684114 4 1 0 -3.372301 -0.520730 -1.427622 5 6 0 -2.026803 1.045256 -0.771575 6 1 0 -2.346588 1.740913 -1.562465 7 6 0 -0.898864 1.357410 0.033394 8 1 0 -0.646143 2.444723 0.109436 9 6 0 -0.864697 0.696191 1.390407 10 1 0 0.164242 0.777005 1.834166 11 1 0 -1.552996 1.279776 2.061926 12 6 0 -1.290053 -0.761369 1.377785 13 1 0 -0.381101 -1.429076 1.345285 14 1 0 -1.815921 -1.003030 2.344271 15 6 0 0.420177 0.773730 -0.938100 16 1 0 0.353519 1.461878 -1.807164 17 6 0 0.344146 -0.633813 -1.142659 18 1 0 -0.318862 -1.162524 -1.817442 19 6 0 1.660944 0.957473 -0.075726 20 6 0 1.370499 -1.286956 -0.354115 21 8 0 2.239952 1.949661 0.339062 22 8 0 1.698632 -2.436548 -0.093332 23 8 0 2.175926 -0.286026 0.273620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2529802 0.7970036 0.6285130 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 465.9037929637 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 0.016708 -0.004117 -0.003414 Ang= 2.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.369260633601E-01 A.U. after 15 cycles NFock= 14 Conv=0.36D-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 0.006750136 -0.001094835 0.001914311 2 1 0.000816039 -0.000101722 -0.000074140 3 6 -0.001927686 0.004143474 -0.003155739 4 1 -0.000304907 0.000114669 0.000223968 5 6 -0.001635341 -0.001220660 -0.001697226 6 1 -0.000575758 0.000389621 0.000704519 7 6 0.004150847 0.000525496 -0.003151196 8 1 0.000508239 -0.000293093 -0.000401161 9 6 0.000102079 -0.000863163 0.000495853 10 1 0.000048003 0.000132798 -0.000439378 11 1 -0.000076730 -0.000310138 0.000130631 12 6 -0.001063421 -0.000910233 0.000964379 13 1 -0.000405943 -0.000214649 0.000496051 14 1 -0.000353298 0.000305229 -0.000141964 15 6 -0.003067507 0.002152034 0.003538766 16 1 0.000502555 -0.000170823 -0.000024300 17 6 -0.004725728 -0.003255240 0.001368945 18 1 0.000621732 -0.000079772 -0.000743958 19 6 -0.000598163 -0.000259398 0.000414371 20 6 0.001573916 0.000785647 -0.000474223 21 8 0.000213879 -0.000174046 -0.000115764 22 8 -0.000337041 0.000328170 0.000161823 23 8 -0.000215905 0.000070633 0.000005432 ------------------------------------------------------------------- Cartesian Forces: Max 0.006750136 RMS 0.001658934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005164247 RMS 0.000703509 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 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 --- -0.01957 -0.00146 0.00403 0.00608 0.00892 Eigenvalues --- 0.01039 0.01151 0.01501 0.02116 0.02342 Eigenvalues --- 0.02589 0.02907 0.03054 0.03188 0.03469 Eigenvalues --- 0.03616 0.03728 0.03931 0.04007 0.04062 Eigenvalues --- 0.04302 0.04548 0.04707 0.05932 0.06199 Eigenvalues --- 0.07018 0.07230 0.07602 0.08591 0.08717 Eigenvalues --- 0.09433 0.09816 0.10193 0.12794 0.14044 Eigenvalues --- 0.14934 0.16017 0.17825 0.17923 0.23817 Eigenvalues --- 0.29536 0.31176 0.31325 0.31990 0.32237 Eigenvalues --- 0.32393 0.33125 0.34093 0.34638 0.35482 Eigenvalues --- 0.35992 0.36109 0.36491 0.37869 0.41063 Eigenvalues --- 0.41976 0.43009 0.45460 0.56076 0.60416 Eigenvalues --- 0.72288 1.18924 1.19920 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D67 D73 1 -0.47909 -0.29597 -0.19788 -0.19655 0.18653 D74 D32 D38 D29 D39 1 0.18435 0.15204 -0.13988 0.13413 -0.13400 RFO step: Lambda0=7.538075141D-04 Lambda=-3.58916850D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.03717919 RMS(Int)= 0.00420299 Iteration 2 RMS(Cart)= 0.00671398 RMS(Int)= 0.00030703 Iteration 3 RMS(Cart)= 0.00000941 RMS(Int)= 0.00030696 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08515 -0.00002 0.00000 -0.00021 -0.00021 2.08494 R2 2.57870 0.00516 0.00000 0.01092 0.01108 2.58978 R3 2.79570 -0.00115 0.00000 -0.00369 -0.00362 2.79208 R4 5.52776 -0.00325 0.00000 -0.25605 -0.25669 5.27106 R5 2.08271 0.00001 0.00000 -0.00105 -0.00105 2.08166 R6 2.65804 -0.00120 0.00000 0.00095 0.00145 2.65949 R7 2.08017 -0.00007 0.00000 -0.00121 -0.00121 2.07895 R8 2.68425 0.00155 0.00000 -0.01640 -0.01605 2.66821 R9 2.11438 -0.00028 0.00000 -0.00778 -0.00778 2.10661 R10 2.85334 0.00145 0.00000 -0.00221 -0.00218 2.85116 R11 3.28636 -0.00424 0.00000 0.09733 0.09774 3.38410 R12 2.12304 -0.00008 0.00000 -0.00024 -0.00024 2.12279 R13 2.12564 0.00000 0.00000 0.00032 0.00032 2.12595 R14 2.86938 -0.00004 0.00000 0.00123 0.00123 2.87061 R15 2.13220 -0.00029 0.00000 -0.00166 -0.00166 2.13054 R16 2.12880 -0.00006 0.00000 -0.00026 -0.00026 2.12854 R17 2.09859 -0.00017 0.00000 -0.00686 -0.00686 2.09173 R18 2.69165 0.00154 0.00000 -0.00474 -0.00505 2.68660 R19 2.87645 -0.00022 0.00000 -0.00828 -0.00814 2.86832 R20 2.04793 0.00015 0.00000 0.00015 0.00015 2.04809 R21 2.73964 0.00049 0.00000 0.01223 0.01212 2.75177 R22 2.30805 -0.00012 0.00000 -0.00072 -0.00072 2.30733 R23 2.62770 -0.00032 0.00000 0.00389 0.00392 2.63162 R24 2.31230 -0.00039 0.00000 -0.00151 -0.00151 2.31080 R25 2.70212 -0.00030 0.00000 -0.00698 -0.00710 2.69503 A1 2.10008 0.00032 0.00000 -0.00030 0.00008 2.10016 A2 2.02523 -0.00038 0.00000 -0.00006 0.00088 2.02611 A3 2.01969 -0.00007 0.00000 -0.05681 -0.05716 1.96253 A4 2.15601 0.00004 0.00000 -0.00140 -0.00316 2.15285 A5 1.40646 -0.00025 0.00000 0.02591 0.02606 1.43253 A6 1.37242 0.00056 0.00000 0.04959 0.05033 1.42275 A7 2.10540 0.00001 0.00000 -0.00185 -0.00191 2.10350 A8 2.09954 0.00010 0.00000 0.00186 0.00198 2.10151 A9 2.07577 -0.00010 0.00000 -0.00003 -0.00008 2.07569 A10 2.09101 0.00044 0.00000 0.00573 0.00556 2.09657 A11 2.08816 -0.00065 0.00000 -0.01512 -0.01479 2.07337 A12 2.09321 0.00022 0.00000 0.00833 0.00816 2.10136 A13 2.01687 -0.00025 0.00000 0.02408 0.02361 2.04048 A14 2.01645 -0.00004 0.00000 0.01019 0.00908 2.02553 A15 1.78437 0.00051 0.00000 -0.02475 -0.02434 1.76003 A16 1.93839 0.00022 0.00000 0.01416 0.01359 1.95198 A17 1.76482 -0.00005 0.00000 -0.01482 -0.01480 1.75002 A18 1.91550 -0.00039 0.00000 -0.02055 -0.02035 1.89515 A19 1.92220 -0.00037 0.00000 -0.00304 -0.00318 1.91902 A20 1.87076 -0.00021 0.00000 -0.00285 -0.00276 1.86800 A21 1.98948 0.00083 0.00000 0.00306 0.00314 1.99262 A22 1.86220 0.00023 0.00000 0.00191 0.00192 1.86412 A23 1.90593 -0.00031 0.00000 0.00172 0.00187 1.90780 A24 1.90876 -0.00020 0.00000 -0.00093 -0.00112 1.90765 A25 1.99315 -0.00047 0.00000 -0.00400 -0.00404 1.98911 A26 1.89395 0.00002 0.00000 0.00421 0.00433 1.89828 A27 1.89572 0.00023 0.00000 -0.00164 -0.00173 1.89399 A28 1.92051 0.00003 0.00000 -0.00070 -0.00071 1.91980 A29 1.90664 0.00032 0.00000 0.00427 0.00430 1.91093 A30 1.84816 -0.00010 0.00000 -0.00205 -0.00205 1.84611 A31 1.75551 -0.00019 0.00000 -0.02299 -0.02266 1.73285 A32 1.95132 0.00027 0.00000 -0.01307 -0.01308 1.93824 A33 1.83512 0.00010 0.00000 -0.02201 -0.02188 1.81324 A34 2.09065 -0.00001 0.00000 0.02341 0.02286 2.11351 A35 2.00148 -0.00001 0.00000 0.01774 0.01691 2.01839 A36 1.81745 -0.00013 0.00000 0.00860 0.00820 1.82565 A37 1.71436 0.00005 0.00000 0.03812 0.03750 1.75185 A38 1.25291 0.00066 0.00000 -0.00065 -0.00036 1.25256 A39 1.85033 -0.00021 0.00000 -0.01756 -0.01731 1.83302 A40 2.21954 0.00033 0.00000 0.00262 0.00210 2.22164 A41 1.90635 -0.00055 0.00000 -0.00787 -0.00747 1.89889 A42 2.15555 0.00019 0.00000 0.00399 0.00390 2.15944 A43 2.31433 0.00007 0.00000 0.00552 0.00543 2.31976 A44 1.91376 0.00030 0.00000 -0.00148 -0.00131 1.91245 A45 2.05508 -0.00036 0.00000 -0.00401 -0.00410 2.05098 A46 2.38770 -0.00009 0.00000 -0.00667 -0.00657 2.38113 A47 1.89884 0.00022 0.00000 0.00276 0.00256 1.90140 A48 1.99658 -0.00014 0.00000 0.00386 0.00395 2.00053 A49 1.88293 0.00018 0.00000 -0.00035 -0.00045 1.88248 D1 0.06624 0.00028 0.00000 0.01451 0.01457 0.08081 D2 -2.99903 0.00022 0.00000 0.01471 0.01477 -2.98426 D3 -3.00709 0.00060 0.00000 0.04683 0.04688 -2.96021 D4 0.21082 0.00053 0.00000 0.04703 0.04709 0.25791 D5 2.06238 0.00009 0.00000 -0.03680 -0.03694 2.02543 D6 -1.00290 0.00002 0.00000 -0.03660 -0.03674 -1.03964 D7 -3.09937 -0.00043 0.00000 -0.04405 -0.04386 3.13996 D8 1.03467 -0.00016 0.00000 -0.04354 -0.04340 0.99127 D9 -0.96685 -0.00017 0.00000 -0.04248 -0.04234 -1.00919 D10 -0.02335 -0.00070 0.00000 -0.07510 -0.07493 -0.09828 D11 -2.17250 -0.00043 0.00000 -0.07459 -0.07447 -2.24697 D12 2.10917 -0.00044 0.00000 -0.07353 -0.07342 2.03576 D13 1.20755 -0.00060 0.00000 -0.00290 -0.00322 1.20434 D14 -0.94159 -0.00033 0.00000 -0.00240 -0.00275 -0.94435 D15 -2.94311 -0.00034 0.00000 -0.00134 -0.00170 -2.94481 D16 3.10469 0.00036 0.00000 -0.01064 -0.01038 3.09431 D17 0.89650 0.00007 0.00000 -0.00193 -0.00180 0.89470 D18 -1.20962 -0.00027 0.00000 -0.00981 -0.00965 -1.21927 D19 1.02385 0.00012 0.00000 -0.01769 -0.01720 1.00665 D20 -1.18433 -0.00017 0.00000 -0.00897 -0.00862 -1.19295 D21 2.99273 -0.00051 0.00000 -0.01685 -0.01647 2.97626 D22 -1.19603 0.00018 0.00000 0.01151 0.01078 -1.18525 D23 2.87897 -0.00011 0.00000 0.02023 0.01936 2.89833 D24 0.77285 -0.00045 0.00000 0.01235 0.01151 0.78436 D25 3.08794 0.00028 0.00000 -0.00071 -0.00069 3.08725 D26 0.10384 0.00012 0.00000 0.00617 0.00611 0.10994 D27 0.02138 0.00021 0.00000 -0.00044 -0.00041 0.02097 D28 -2.96272 0.00005 0.00000 0.00645 0.00639 -2.95634 D29 -2.88272 -0.00019 0.00000 -0.08636 -0.08655 -2.96927 D30 -0.57783 -0.00016 0.00000 -0.02766 -0.02752 -0.60535 D31 1.50139 -0.00032 0.00000 -0.06405 -0.06376 1.43763 D32 0.41656 -0.00037 0.00000 -0.07923 -0.07948 0.33707 D33 2.72145 -0.00035 0.00000 -0.02052 -0.02046 2.70099 D34 -1.48251 -0.00051 0.00000 -0.05691 -0.05670 -1.53921 D35 2.88080 0.00042 0.00000 0.00212 0.00209 2.88289 D36 -1.38300 0.00039 0.00000 0.00122 0.00119 -1.38181 D37 0.73175 0.00051 0.00000 -0.00003 -0.00020 0.73155 D38 -1.06134 0.00023 0.00000 0.06297 0.06299 -0.99834 D39 0.95805 0.00020 0.00000 0.06208 0.06209 1.02015 D40 3.07280 0.00032 0.00000 0.06082 0.06071 3.13350 D41 0.87536 0.00007 0.00000 0.04148 0.04122 0.91658 D42 2.89475 0.00004 0.00000 0.04058 0.04032 2.93506 D43 -1.27369 0.00016 0.00000 0.03933 0.03893 -1.23476 D44 1.14830 -0.00017 0.00000 -0.00061 -0.00062 1.14769 D45 -1.08999 -0.00018 0.00000 -0.00663 -0.00657 -1.09655 D46 -3.05134 -0.00022 0.00000 0.00126 0.00124 -3.05010 D47 -0.93747 -0.00005 0.00000 -0.01268 -0.01274 -0.95021 D48 3.10742 -0.00007 0.00000 -0.01870 -0.01869 3.08873 D49 1.14607 -0.00010 0.00000 -0.01081 -0.01088 1.13519 D50 -2.98590 -0.00012 0.00000 -0.01293 -0.01287 -2.99877 D51 1.05899 -0.00014 0.00000 -0.01895 -0.01881 1.04018 D52 -0.90236 -0.00017 0.00000 -0.01106 -0.01101 -0.91337 D53 -0.43281 0.00030 0.00000 0.05413 0.05395 -0.37886 D54 1.70188 0.00001 0.00000 0.05624 0.05618 1.75806 D55 -2.55934 0.00009 0.00000 0.05583 0.05578 -2.50357 D56 -2.59069 0.00043 0.00000 0.05459 0.05442 -2.53627 D57 -0.45599 0.00014 0.00000 0.05671 0.05666 -0.39934 D58 1.56596 0.00021 0.00000 0.05629 0.05625 1.62222 D59 1.66068 0.00044 0.00000 0.05184 0.05169 1.71237 D60 -2.48782 0.00015 0.00000 0.05396 0.05392 -2.43389 D61 -0.46586 0.00022 0.00000 0.05355 0.05352 -0.41234 D62 0.04942 -0.00078 0.00000 0.00638 0.00638 0.05580 D63 1.32942 0.00006 0.00000 0.03389 0.03371 1.36313 D64 -1.87431 -0.00042 0.00000 0.01166 0.01165 -1.86266 D65 -1.99586 -0.00075 0.00000 0.03159 0.03187 -1.96399 D66 -0.71586 0.00009 0.00000 0.05910 0.05921 -0.65665 D67 2.36359 -0.00039 0.00000 0.03687 0.03715 2.40074 D68 2.02181 -0.00061 0.00000 -0.02039 -0.02039 2.00143 D69 -2.98137 0.00023 0.00000 0.00712 0.00695 -2.97442 D70 0.09808 -0.00025 0.00000 -0.01511 -0.01511 0.08297 D71 -1.16627 0.00012 0.00000 -0.01415 -0.01413 -1.18041 D72 1.96941 0.00041 0.00000 -0.00849 -0.00844 1.96097 D73 0.74480 -0.00005 0.00000 -0.04633 -0.04647 0.69833 D74 -2.40270 0.00024 0.00000 -0.04067 -0.04077 -2.44347 D75 3.06256 -0.00017 0.00000 0.00612 0.00619 3.06876 D76 -0.08493 0.00011 0.00000 0.01177 0.01189 -0.07305 D77 1.21562 0.00018 0.00000 -0.02367 -0.02335 1.19227 D78 -1.91253 0.00053 0.00000 -0.01870 -0.01829 -1.93081 D79 3.04710 -0.00007 0.00000 0.00860 0.00843 3.05553 D80 -0.08105 0.00028 0.00000 0.01357 0.01349 -0.06756 D81 -0.15387 -0.00052 0.00000 -0.01268 -0.01273 -0.16660 D82 3.00117 -0.00018 0.00000 -0.00771 -0.00767 2.99350 D83 0.03756 0.00005 0.00000 -0.00444 -0.00449 0.03307 D84 -3.10894 0.00029 0.00000 0.00030 0.00025 -3.10870 D85 0.02447 -0.00016 0.00000 -0.00512 -0.00509 0.01939 D86 -3.10701 0.00010 0.00000 -0.00130 -0.00116 -3.10817 Item Value Threshold Converged? Maximum Force 0.005164 0.000450 NO RMS Force 0.000704 0.000300 NO Maximum Displacement 0.260640 0.001800 NO RMS Displacement 0.041679 0.001200 NO Predicted change in Energy=-1.142912D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.846888 -1.446404 0.376884 2 1 0 -1.948133 -2.544895 0.395537 3 6 0 -2.513010 -0.705906 -0.564434 4 1 0 -3.214346 -1.189334 -1.262916 5 6 0 -2.242232 0.667126 -0.713008 6 1 0 -2.742031 1.246062 -1.503786 7 6 0 -1.182842 1.235443 0.027479 8 1 0 -1.100929 2.347166 0.019124 9 6 0 -0.958408 0.666440 1.406700 10 1 0 0.047002 0.984662 1.793695 11 1 0 -1.728800 1.129265 2.083404 12 6 0 -1.069201 -0.846762 1.480811 13 1 0 -0.040734 -1.308527 1.492487 14 1 0 -1.548111 -1.141125 2.456885 15 6 0 0.217267 0.804430 -1.002495 16 1 0 -0.025359 1.410439 -1.896423 17 6 0 0.370949 -0.606138 -1.091277 18 1 0 -0.201922 -1.291745 -1.704780 19 6 0 1.417805 1.270338 -0.199065 20 6 0 1.523458 -1.003628 -0.294933 21 8 0 1.825980 2.375802 0.120548 22 8 0 2.051489 -2.055841 0.035707 23 8 0 2.152597 0.165945 0.224855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103305 0.000000 3 C 1.370451 2.150003 0.000000 4 H 2.150575 2.488234 1.101568 0.000000 5 C 2.410637 3.410637 1.407342 2.166528 0.000000 6 H 3.404053 4.313822 2.178305 2.492439 1.100134 7 C 2.784842 3.874544 2.426632 3.416382 1.411954 8 H 3.882733 4.979127 3.414053 4.314740 2.158964 9 C 2.512773 3.509228 2.861029 3.957272 2.478178 10 H 3.391792 4.288728 3.869425 4.970465 3.409543 11 H 3.091962 4.049254 3.315703 4.333660 2.880470 12 C 1.477505 2.198636 2.507479 3.499577 2.912165 13 H 2.127387 2.523902 3.272037 4.204554 3.689717 14 H 2.123409 2.525816 3.201377 4.076222 3.714808 15 C 3.351071 4.226279 3.150782 3.977296 2.480281 16 H 4.080128 4.959316 3.527254 4.162906 2.620594 17 C 2.789327 3.368611 2.933382 3.636470 2.931382 18 H 2.657661 3.005158 2.642863 3.046380 2.997274 19 C 4.286097 5.122411 4.414786 5.351503 3.744847 20 C 3.465057 3.860596 4.056395 4.839242 4.140849 21 O 5.307064 6.207480 5.365907 6.326851 4.490517 22 O 3.960449 4.045445 4.797618 5.492383 5.139179 23 O 4.314935 4.918717 4.811548 5.731869 4.521648 6 7 8 9 10 6 H 0.000000 7 C 2.185396 0.000000 8 H 2.494975 1.114768 0.000000 9 C 3.462398 1.508769 2.184151 0.000000 10 H 4.326710 2.166778 2.514610 1.123334 0.000000 11 H 3.729372 2.129829 2.477652 1.125007 1.805080 12 C 4.010747 2.541784 3.512650 1.519062 2.167468 13 H 4.774996 3.149991 4.081532 2.179445 2.314550 14 H 4.776088 3.418114 4.279114 2.172079 2.739192 15 C 3.033773 1.790789 2.271867 2.684301 2.807161 16 H 2.749817 2.252064 2.388227 3.512084 3.715305 17 C 3.645744 2.656558 3.481582 3.102665 3.310385 18 H 3.596251 3.217080 4.125740 3.753407 4.181306 19 C 4.359716 2.610729 2.747942 2.930795 2.435529 20 C 4.971603 3.527244 4.267770 3.441561 3.239689 21 O 4.978102 3.219020 2.928805 3.511256 2.810597 22 O 6.020833 4.614489 5.415208 4.283680 4.043902 23 O 5.302098 3.508267 3.922433 3.365354 2.750470 11 12 13 14 15 11 H 0.000000 12 C 2.168611 0.000000 13 H 3.023505 1.127434 0.000000 14 H 2.307987 1.126377 1.797296 0.000000 15 C 3.662714 3.247806 3.279648 4.343853 0.000000 16 H 4.338179 4.194076 4.344850 5.270725 1.106897 17 C 4.183201 2.957628 2.708998 4.069208 1.421690 18 H 4.747946 3.331392 3.201372 4.376571 2.250083 19 C 3.889819 3.672777 3.411631 4.654662 1.517848 20 C 4.558827 3.146387 2.394688 4.126250 2.340054 21 O 4.247720 4.540628 4.352140 5.404788 2.513641 22 O 5.350565 3.645394 2.656705 4.433500 3.552940 23 O 4.409925 3.603191 2.931154 4.515045 2.378982 16 17 18 19 20 16 H 0.000000 17 C 2.207238 0.000000 18 H 2.714719 1.083801 0.000000 19 C 2.232347 2.326610 3.384518 0.000000 20 C 3.285015 1.456174 2.246691 2.278437 0.000000 21 O 2.903024 3.532365 4.571117 1.220987 3.418288 22 O 4.479008 2.489166 2.948050 3.394133 1.222821 23 O 3.285130 2.345760 3.375221 1.392591 1.426148 21 22 23 21 O 0.000000 22 O 4.438188 0.000000 23 O 2.236297 2.232114 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.068430 -1.160800 0.218241 2 1 0 -2.360550 -2.223034 0.158193 3 6 0 -2.563592 -0.254868 -0.683000 4 1 0 -3.315190 -0.560566 -1.428052 5 6 0 -2.052405 1.055516 -0.729840 6 1 0 -2.417072 1.763645 -1.488699 7 6 0 -0.935012 1.378667 0.070546 8 1 0 -0.659944 2.456641 0.141380 9 6 0 -0.858975 0.690717 1.411191 10 1 0 0.173260 0.800698 1.840465 11 1 0 -1.558551 1.237355 2.102147 12 6 0 -1.234755 -0.780742 1.377363 13 1 0 -0.303706 -1.416553 1.378462 14 1 0 -1.789610 -1.048653 2.320276 15 6 0 0.401448 0.775048 -0.957289 16 1 0 0.297986 1.471068 -1.811731 17 6 0 0.309224 -0.631719 -1.140868 18 1 0 -0.354068 -1.164178 -1.812549 19 6 0 1.637781 0.968621 -0.098293 20 6 0 1.347718 -1.277205 -0.350095 21 8 0 2.222017 1.961583 0.306062 22 8 0 1.672658 -2.425296 -0.082531 23 8 0 2.154003 -0.273265 0.263016 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2462678 0.8178487 0.6390480 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 467.1255599916 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.001468 -0.003797 -0.004527 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.380358906714E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.004108795 0.002312115 -0.004347847 2 1 0.000937882 0.000210879 -0.000473451 3 6 -0.001780613 0.001653756 0.000423637 4 1 0.000033284 -0.000188570 -0.000075916 5 6 -0.002597401 -0.004153626 -0.001588501 6 1 -0.000430682 0.000004625 0.000409057 7 6 0.003899570 0.001245486 0.000903556 8 1 0.000177917 0.000280213 -0.000288640 9 6 0.000430131 0.000063998 0.000116449 10 1 0.000018613 0.000085189 -0.000114807 11 1 0.000092248 -0.000190614 0.000148789 12 6 -0.000073514 0.000326447 0.001379850 13 1 -0.000251377 -0.000453878 0.001034898 14 1 -0.000524335 0.000647014 -0.000006978 15 6 -0.000547721 -0.001223544 0.002471316 16 1 0.000240931 -0.000150454 -0.000239248 17 6 -0.005060244 0.000036860 0.002815804 18 1 0.001393543 -0.000495828 -0.001251577 19 6 -0.000296386 0.000256831 -0.000501860 20 6 0.000006511 0.000070972 -0.000897578 21 8 0.000071622 0.000054228 0.000065546 22 8 0.000179753 -0.000237708 0.000031838 23 8 -0.000028526 -0.000154392 -0.000014336 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060244 RMS 0.001444966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003606229 RMS 0.000570137 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 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 --- -0.01911 -0.00318 0.00403 0.00608 0.00895 Eigenvalues --- 0.01039 0.01151 0.01506 0.02126 0.02351 Eigenvalues --- 0.02590 0.02916 0.03056 0.03198 0.03473 Eigenvalues --- 0.03618 0.03727 0.03939 0.04020 0.04086 Eigenvalues --- 0.04293 0.04541 0.04726 0.05958 0.06189 Eigenvalues --- 0.07020 0.07241 0.07605 0.08604 0.08744 Eigenvalues --- 0.09427 0.09800 0.10189 0.12793 0.14156 Eigenvalues --- 0.15000 0.16048 0.17831 0.18007 0.23816 Eigenvalues --- 0.29577 0.31176 0.31365 0.31991 0.32237 Eigenvalues --- 0.32395 0.33134 0.34097 0.34640 0.35508 Eigenvalues --- 0.36006 0.36131 0.36491 0.37899 0.41092 Eigenvalues --- 0.42074 0.43020 0.45487 0.56157 0.60425 Eigenvalues --- 0.72436 1.18924 1.19920 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D67 D73 1 0.46341 0.35256 0.19782 0.19359 -0.18034 D74 D32 D23 D38 D69 1 -0.17949 -0.13930 -0.13579 0.12913 -0.12699 RFO step: Lambda0=5.555246230D-04 Lambda=-5.44813497D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03652204 RMS(Int)= 0.00320849 Iteration 2 RMS(Cart)= 0.00511938 RMS(Int)= 0.00034933 Iteration 3 RMS(Cart)= 0.00000590 RMS(Int)= 0.00034931 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034931 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08494 -0.00030 0.00000 -0.00064 -0.00064 2.08430 R2 2.58978 -0.00022 0.00000 -0.00222 -0.00204 2.58774 R3 2.79208 0.00141 0.00000 0.00484 0.00490 2.79698 R4 5.27106 -0.00325 0.00000 -0.24171 -0.24218 5.02888 R5 2.08166 0.00011 0.00000 -0.00074 -0.00074 2.08092 R6 2.65949 -0.00261 0.00000 0.00122 0.00178 2.66127 R7 2.07895 -0.00010 0.00000 -0.00103 -0.00103 2.07792 R8 2.66821 0.00361 0.00000 -0.01134 -0.01098 2.65722 R9 2.10661 0.00029 0.00000 -0.00688 -0.00688 2.09972 R10 2.85116 0.00007 0.00000 -0.01136 -0.01129 2.83987 R11 3.38410 -0.00159 0.00000 0.12243 0.12255 3.50665 R12 2.12279 0.00000 0.00000 -0.00013 -0.00013 2.12267 R13 2.12595 -0.00005 0.00000 0.00086 0.00086 2.12682 R14 2.87061 -0.00056 0.00000 -0.00020 -0.00016 2.87046 R15 2.13054 -0.00003 0.00000 -0.00182 -0.00182 2.12873 R16 2.12854 0.00005 0.00000 0.00021 0.00021 2.12875 R17 2.09173 0.00006 0.00000 -0.00606 -0.00606 2.08567 R18 2.68660 -0.00072 0.00000 -0.01808 -0.01855 2.66806 R19 2.86832 -0.00037 0.00000 -0.00994 -0.00980 2.85851 R20 2.04809 0.00029 0.00000 0.00227 0.00227 2.05035 R21 2.75177 -0.00025 0.00000 0.01252 0.01245 2.76422 R22 2.30733 0.00009 0.00000 -0.00095 -0.00095 2.30638 R23 2.63162 0.00004 0.00000 0.00668 0.00667 2.63828 R24 2.31080 0.00029 0.00000 -0.00133 -0.00133 2.30947 R25 2.69503 -0.00005 0.00000 -0.00550 -0.00565 2.68938 A1 2.10016 -0.00052 0.00000 -0.00053 0.00001 2.10017 A2 2.02611 -0.00035 0.00000 -0.00485 -0.00394 2.02218 A3 1.96253 -0.00057 0.00000 -0.05971 -0.06009 1.90244 A4 2.15285 0.00082 0.00000 0.00269 0.00076 2.15362 A5 1.43253 0.00068 0.00000 0.03098 0.03106 1.46358 A6 1.42275 0.00057 0.00000 0.05126 0.05192 1.47467 A7 2.10350 0.00003 0.00000 0.00271 0.00250 2.10600 A8 2.10151 -0.00035 0.00000 -0.00851 -0.00829 2.09323 A9 2.07569 0.00030 0.00000 0.00454 0.00436 2.08005 A10 2.09657 -0.00017 0.00000 -0.00137 -0.00164 2.09493 A11 2.07337 -0.00006 0.00000 -0.00769 -0.00719 2.06619 A12 2.10136 0.00022 0.00000 0.00718 0.00690 2.10827 A13 2.04048 0.00014 0.00000 0.02065 0.01981 2.06029 A14 2.02553 -0.00003 0.00000 0.01432 0.01315 2.03868 A15 1.76003 -0.00033 0.00000 -0.03517 -0.03480 1.72523 A16 1.95198 -0.00018 0.00000 0.01611 0.01543 1.96741 A17 1.75002 0.00021 0.00000 -0.01447 -0.01435 1.73567 A18 1.89515 0.00024 0.00000 -0.01872 -0.01852 1.87663 A19 1.91902 0.00029 0.00000 0.00487 0.00462 1.92363 A20 1.86800 0.00004 0.00000 -0.00383 -0.00366 1.86434 A21 1.99262 -0.00043 0.00000 -0.00278 -0.00263 1.98999 A22 1.86412 -0.00007 0.00000 -0.00090 -0.00087 1.86325 A23 1.90780 0.00003 0.00000 0.00237 0.00253 1.91033 A24 1.90765 0.00016 0.00000 0.00020 -0.00007 1.90758 A25 1.98911 -0.00026 0.00000 -0.00231 -0.00230 1.98681 A26 1.89828 0.00016 0.00000 0.00570 0.00590 1.90419 A27 1.89399 0.00025 0.00000 -0.00159 -0.00180 1.89219 A28 1.91980 0.00002 0.00000 0.00254 0.00245 1.92225 A29 1.91093 0.00000 0.00000 -0.00024 -0.00017 1.91076 A30 1.84611 -0.00015 0.00000 -0.00431 -0.00430 1.84180 A31 1.73285 0.00010 0.00000 -0.03137 -0.03095 1.70190 A32 1.93824 0.00037 0.00000 -0.00889 -0.00910 1.92914 A33 1.81324 -0.00023 0.00000 -0.02257 -0.02224 1.79100 A34 2.11351 -0.00046 0.00000 0.02125 0.02055 2.13407 A35 2.01839 -0.00011 0.00000 0.01849 0.01733 2.03573 A36 1.82565 0.00035 0.00000 0.01167 0.01136 1.83702 A37 1.75185 -0.00016 0.00000 0.03102 0.03028 1.78213 A38 1.25256 0.00048 0.00000 0.00470 0.00472 1.25728 A39 1.83302 0.00027 0.00000 -0.00733 -0.00716 1.82586 A40 2.22164 0.00049 0.00000 0.01616 0.01550 2.23715 A41 1.89889 -0.00007 0.00000 -0.00464 -0.00432 1.89457 A42 2.15944 -0.00047 0.00000 -0.01392 -0.01402 2.14542 A43 2.31976 0.00019 0.00000 0.00758 0.00750 2.32726 A44 1.91245 -0.00023 0.00000 -0.00452 -0.00435 1.90809 A45 2.05098 0.00004 0.00000 -0.00306 -0.00314 2.04783 A46 2.38113 0.00001 0.00000 -0.00409 -0.00403 2.37711 A47 1.90140 0.00002 0.00000 -0.00079 -0.00094 1.90045 A48 2.00053 -0.00003 0.00000 0.00500 0.00506 2.00559 A49 1.88248 -0.00007 0.00000 -0.00033 -0.00048 1.88200 D1 0.08081 -0.00006 0.00000 -0.00372 -0.00378 0.07703 D2 -2.98426 0.00022 0.00000 0.01558 0.01536 -2.96890 D3 -2.96021 0.00055 0.00000 0.02982 0.02995 -2.93026 D4 0.25791 0.00083 0.00000 0.04911 0.04909 0.30700 D5 2.02543 -0.00038 0.00000 -0.05532 -0.05564 1.96980 D6 -1.03964 -0.00009 0.00000 -0.03602 -0.03649 -1.07613 D7 3.13996 -0.00044 0.00000 -0.04364 -0.04357 3.09639 D8 0.99127 -0.00040 0.00000 -0.04962 -0.04959 0.94167 D9 -1.00919 -0.00044 0.00000 -0.04669 -0.04665 -1.05585 D10 -0.09828 -0.00104 0.00000 -0.07565 -0.07572 -0.17400 D11 -2.24697 -0.00099 0.00000 -0.08163 -0.08174 -2.32871 D12 2.03576 -0.00104 0.00000 -0.07870 -0.07880 1.95695 D13 1.20434 -0.00006 0.00000 -0.00095 -0.00107 1.20327 D14 -0.94435 -0.00002 0.00000 -0.00693 -0.00710 -0.95145 D15 -2.94481 -0.00006 0.00000 -0.00400 -0.00416 -2.94897 D16 3.09431 0.00033 0.00000 -0.00524 -0.00515 3.08916 D17 0.89470 -0.00023 0.00000 -0.01369 -0.01363 0.88107 D18 -1.21927 0.00027 0.00000 -0.00112 -0.00093 -1.22020 D19 1.00665 0.00066 0.00000 -0.01248 -0.01202 0.99463 D20 -1.19295 0.00011 0.00000 -0.02093 -0.02051 -1.21346 D21 2.97626 0.00061 0.00000 -0.00835 -0.00780 2.96845 D22 -1.18525 0.00015 0.00000 0.00771 0.00683 -1.17842 D23 2.89833 -0.00041 0.00000 -0.00074 -0.00166 2.89667 D24 0.78436 0.00009 0.00000 0.01183 0.01105 0.79540 D25 3.08725 -0.00016 0.00000 -0.01449 -0.01442 3.07283 D26 0.10994 -0.00011 0.00000 -0.00230 -0.00239 0.10755 D27 0.02097 0.00013 0.00000 0.00457 0.00451 0.02548 D28 -2.95634 0.00018 0.00000 0.01675 0.01653 -2.93980 D29 -2.96927 -0.00036 0.00000 -0.08784 -0.08807 -3.05733 D30 -0.60535 -0.00051 0.00000 -0.01873 -0.01849 -0.62384 D31 1.43763 -0.00045 0.00000 -0.05741 -0.05716 1.38048 D32 0.33707 -0.00027 0.00000 -0.07478 -0.07511 0.26197 D33 2.70099 -0.00042 0.00000 -0.00568 -0.00553 2.69547 D34 -1.53921 -0.00036 0.00000 -0.04435 -0.04420 -1.58341 D35 2.88289 0.00003 0.00000 -0.00586 -0.00604 2.87686 D36 -1.38181 0.00013 0.00000 -0.00652 -0.00672 -1.38853 D37 0.73155 0.00008 0.00000 -0.01072 -0.01103 0.72052 D38 -0.99834 0.00002 0.00000 0.06185 0.06190 -0.93644 D39 1.02015 0.00011 0.00000 0.06119 0.06122 1.08136 D40 3.13350 0.00007 0.00000 0.05698 0.05691 -3.09278 D41 0.91658 0.00031 0.00000 0.04251 0.04228 0.95886 D42 2.93506 0.00040 0.00000 0.04185 0.04159 2.97666 D43 -1.23476 0.00035 0.00000 0.03764 0.03728 -1.19748 D44 1.14769 0.00021 0.00000 -0.00738 -0.00749 1.14019 D45 -1.09655 0.00050 0.00000 -0.00852 -0.00852 -1.10508 D46 -3.05010 0.00006 0.00000 -0.00660 -0.00662 -3.05672 D47 -0.95021 0.00010 0.00000 -0.01340 -0.01358 -0.96380 D48 3.08873 0.00040 0.00000 -0.01454 -0.01461 3.07412 D49 1.13519 -0.00005 0.00000 -0.01262 -0.01272 1.12247 D50 -2.99877 0.00011 0.00000 -0.01755 -0.01743 -3.01620 D51 1.04018 0.00041 0.00000 -0.01869 -0.01846 1.02172 D52 -0.91337 -0.00004 0.00000 -0.01677 -0.01656 -0.92993 D53 -0.37886 0.00037 0.00000 0.05758 0.05720 -0.32166 D54 1.75806 0.00040 0.00000 0.06531 0.06514 1.82320 D55 -2.50357 0.00023 0.00000 0.06142 0.06124 -2.44233 D56 -2.53627 0.00027 0.00000 0.05137 0.05109 -2.48518 D57 -0.39934 0.00030 0.00000 0.05910 0.05902 -0.34031 D58 1.62222 0.00013 0.00000 0.05520 0.05513 1.67734 D59 1.71237 0.00025 0.00000 0.05099 0.05074 1.76310 D60 -2.43389 0.00027 0.00000 0.05872 0.05867 -2.37522 D61 -0.41234 0.00010 0.00000 0.05482 0.05478 -0.35756 D62 0.05580 0.00010 0.00000 0.01303 0.01285 0.06865 D63 1.36313 0.00057 0.00000 0.04161 0.04160 1.40473 D64 -1.86266 -0.00010 0.00000 0.00930 0.00914 -1.85352 D65 -1.96399 -0.00003 0.00000 0.04838 0.04857 -1.91541 D66 -0.65665 0.00044 0.00000 0.07696 0.07732 -0.57933 D67 2.40074 -0.00023 0.00000 0.04465 0.04486 2.44560 D68 2.00143 0.00017 0.00000 -0.01086 -0.01093 1.99050 D69 -2.97442 0.00064 0.00000 0.01773 0.01782 -2.95661 D70 0.08297 -0.00003 0.00000 -0.01458 -0.01464 0.06833 D71 -1.18041 0.00025 0.00000 -0.00180 -0.00191 -1.18232 D72 1.96097 0.00040 0.00000 -0.00185 -0.00195 1.95902 D73 0.69833 0.00019 0.00000 -0.04444 -0.04462 0.65372 D74 -2.44347 0.00034 0.00000 -0.04449 -0.04465 -2.48813 D75 3.06876 -0.00021 0.00000 0.01269 0.01287 3.08163 D76 -0.07305 -0.00006 0.00000 0.01264 0.01283 -0.06021 D77 1.19227 0.00025 0.00000 -0.00796 -0.00761 1.18466 D78 -1.93081 0.00022 0.00000 -0.01763 -0.01709 -1.94790 D79 3.05553 0.00016 0.00000 0.02192 0.02161 3.07714 D80 -0.06756 0.00013 0.00000 0.01225 0.01213 -0.05543 D81 -0.16660 -0.00043 0.00000 -0.00723 -0.00707 -0.17367 D82 2.99350 -0.00046 0.00000 -0.01690 -0.01656 2.97695 D83 0.03307 0.00012 0.00000 -0.00607 -0.00621 0.02686 D84 -3.10870 0.00025 0.00000 -0.00611 -0.00624 -3.11494 D85 0.01939 -0.00016 0.00000 -0.00358 -0.00341 0.01598 D86 -3.10817 -0.00018 0.00000 -0.01082 -0.01055 -3.11873 Item Value Threshold Converged? Maximum Force 0.003606 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.245243 0.001800 NO RMS Displacement 0.039570 0.001200 NO Predicted change in Energy=-1.724628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.772843 -1.429901 0.332291 2 1 0 -1.818356 -2.531796 0.315283 3 6 0 -2.479148 -0.694425 -0.581705 4 1 0 -3.155973 -1.187455 -1.296839 5 6 0 -2.257278 0.692020 -0.690337 6 1 0 -2.775523 1.273087 -1.466787 7 6 0 -1.214008 1.262830 0.059996 8 1 0 -1.095366 2.367294 0.033873 9 6 0 -0.965413 0.684372 1.424541 10 1 0 0.036831 1.014651 1.809449 11 1 0 -1.738913 1.127142 2.111795 12 6 0 -1.053987 -0.831039 1.479159 13 1 0 -0.021782 -1.277850 1.541231 14 1 0 -1.575139 -1.142903 2.427901 15 6 0 0.213870 0.777472 -1.021201 16 1 0 -0.060920 1.381706 -1.902972 17 6 0 0.336104 -0.627925 -1.078737 18 1 0 -0.228485 -1.325833 -1.688155 19 6 0 1.408605 1.248456 -0.221873 20 6 0 1.491319 -1.027856 -0.275494 21 8 0 1.828189 2.352508 0.085698 22 8 0 2.009227 -2.082477 0.060840 23 8 0 2.132591 0.140737 0.223045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102965 0.000000 3 C 1.369373 2.148759 0.000000 4 H 2.150789 2.489057 1.101176 0.000000 5 C 2.404786 3.405424 1.408282 2.169776 0.000000 6 H 3.398264 4.309185 2.177685 2.495574 1.099587 7 C 2.763556 3.850921 2.417272 3.408244 1.406142 8 H 3.868685 4.960140 3.415832 4.318928 2.163576 9 C 2.512987 3.507378 2.866617 3.963357 2.478242 10 H 3.381234 4.272181 3.868941 4.969133 3.408218 11 H 3.115486 4.076958 3.334816 4.357087 2.882703 12 C 1.480099 2.198054 2.509363 3.500220 2.911070 13 H 2.133277 2.510579 3.299377 4.229180 3.722597 14 H 2.124390 2.539947 3.174286 4.046567 3.681802 15 C 3.263658 4.106992 3.100319 3.910595 2.494663 16 H 3.978972 4.829569 3.450202 4.067842 2.601949 17 C 2.661170 3.195264 2.859564 3.543338 2.935769 18 H 2.545206 2.827685 2.586192 2.956765 3.030408 19 C 4.195510 4.999212 4.361065 5.284372 3.737349 20 C 3.344517 3.683043 3.996192 4.760876 4.145124 21 O 5.228275 6.099707 5.318117 6.267744 4.477777 22 O 3.847543 3.862256 4.741841 5.415131 5.144430 23 O 4.210849 4.770840 4.755339 5.660658 4.517646 6 7 8 9 10 6 H 0.000000 7 C 2.183919 0.000000 8 H 2.504435 1.111125 0.000000 9 C 3.461627 1.502796 2.187024 0.000000 10 H 4.325488 2.164896 2.502835 1.123268 0.000000 11 H 3.728553 2.122220 2.503976 1.125463 1.804808 12 C 4.008694 2.534545 3.509971 1.518980 2.169227 13 H 4.810254 3.173408 4.088005 2.180452 2.308882 14 H 4.737776 3.394840 4.275867 2.171965 2.763325 15 C 3.062785 1.855638 2.314047 2.716804 2.846080 16 H 2.751568 2.279690 2.406830 3.518057 3.731803 17 C 3.666968 2.697131 3.501192 3.111667 3.336051 18 H 3.645654 3.275433 4.166059 3.777944 4.216810 19 C 4.365472 2.637756 2.754465 2.943609 2.462255 20 C 4.991940 3.560701 4.279451 3.443454 3.261036 21 O 4.976899 3.231566 2.924052 3.518435 2.823144 22 O 6.040470 4.645462 5.425835 4.285279 4.066962 23 O 5.312940 3.533469 3.925946 3.367010 2.769948 11 12 13 14 15 11 H 0.000000 12 C 2.168830 0.000000 13 H 3.009663 1.126473 0.000000 14 H 2.297792 1.126485 1.793687 0.000000 15 C 3.708274 3.232115 3.293317 4.334131 0.000000 16 H 4.358764 4.161879 4.351701 5.236695 1.103689 17 C 4.191116 2.918294 2.722998 4.026731 1.411876 18 H 4.768448 3.310310 3.236350 4.334611 2.250422 19 C 3.920153 3.644471 3.396581 4.652164 1.512661 20 C 4.558242 3.097762 2.377490 4.089590 2.333916 21 O 4.281449 4.514825 4.326715 5.411696 2.512367 22 O 5.343840 3.600140 2.638935 4.396982 3.545902 23 O 4.419153 3.560400 2.896778 4.500709 2.373830 16 17 18 19 20 16 H 0.000000 17 C 2.208078 0.000000 18 H 2.721212 1.085000 0.000000 19 C 2.236818 2.324926 3.384820 0.000000 20 C 3.296077 1.462760 2.245468 2.278445 0.000000 21 O 2.909638 3.530610 4.572379 1.220484 3.416256 22 O 4.488054 2.492729 2.939191 3.396437 1.222118 23 O 3.297187 2.347944 3.373157 1.396119 1.423158 21 22 23 21 O 0.000000 22 O 4.438748 0.000000 23 O 2.236841 2.232534 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 -1.957217 -1.197801 0.183796 2 1 0 -2.168351 -2.276500 0.092352 3 6 0 -2.516436 -0.306935 -0.693025 4 1 0 -3.238311 -0.644691 -1.452896 5 6 0 -2.084249 1.033342 -0.704384 6 1 0 -2.485135 1.734513 -1.450535 7 6 0 -0.989601 1.389564 0.103135 8 1 0 -0.704533 2.462331 0.153190 9 6 0 -0.872369 0.695182 1.430722 10 1 0 0.156311 0.843455 1.856824 11 1 0 -1.590239 1.206870 2.130368 12 6 0 -1.190744 -0.789266 1.382259 13 1 0 -0.240329 -1.391652 1.435030 14 1 0 -1.781266 -1.076865 2.297431 15 6 0 0.380183 0.760616 -0.979228 16 1 0 0.226502 1.454041 -1.824019 17 6 0 0.290098 -0.640506 -1.128004 18 1 0 -0.355042 -1.204133 -1.793846 19 6 0 1.607917 0.992145 -0.126464 20 6 0 1.346931 -1.262109 -0.330271 21 8 0 2.180265 1.997493 0.262476 22 8 0 1.689042 -2.402566 -0.054788 23 8 0 2.142355 -0.239022 0.257923 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2397317 0.8334646 0.6471018 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 467.9822569540 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.003168 -0.001781 -0.009290 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.398086640928E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-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 0.005681732 0.000765577 -0.002100161 2 1 0.001073708 0.000108914 -0.000531906 3 6 -0.002797628 0.002375343 0.000168401 4 1 -0.000092258 0.000020760 -0.000034424 5 6 -0.001147457 -0.002754543 -0.001213164 6 1 -0.000161071 0.000206200 0.000233303 7 6 -0.003712945 0.002858277 0.002784720 8 1 0.000264433 0.000496907 -0.000510969 9 6 0.000970248 -0.000307592 0.000896155 10 1 0.000173809 0.000124971 -0.000404400 11 1 0.000185644 -0.000170749 0.000361018 12 6 -0.000739950 -0.000333595 0.001164881 13 1 -0.000135042 -0.000327401 0.000794256 14 1 -0.000829263 0.000643660 -0.000209600 15 6 0.004308851 -0.000509861 -0.002578240 16 1 -0.000256898 0.000289088 -0.000067745 17 6 -0.005215539 -0.003347935 0.003334526 18 1 0.001707185 0.000125935 -0.002066479 19 6 0.000047800 -0.000377950 0.000228413 20 6 0.000583609 -0.000082641 -0.000235384 21 8 0.000079453 0.000062164 0.000000593 22 8 0.000026671 0.000007204 -0.000085835 23 8 -0.000015093 0.000127269 0.000072043 ------------------------------------------------------------------- Cartesian Forces: Max 0.005681732 RMS 0.001624894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003915982 RMS 0.000588609 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 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 --- -0.02125 -0.00267 0.00403 0.00609 0.00897 Eigenvalues --- 0.01043 0.01154 0.01506 0.02128 0.02364 Eigenvalues --- 0.02591 0.02921 0.03059 0.03210 0.03476 Eigenvalues --- 0.03619 0.03726 0.03944 0.04035 0.04123 Eigenvalues --- 0.04277 0.04531 0.04734 0.05975 0.06173 Eigenvalues --- 0.07021 0.07242 0.07607 0.08590 0.08748 Eigenvalues --- 0.09399 0.09764 0.10179 0.12769 0.14239 Eigenvalues --- 0.15049 0.16073 0.17843 0.18082 0.23814 Eigenvalues --- 0.29614 0.31175 0.31396 0.31991 0.32238 Eigenvalues --- 0.32396 0.33141 0.34100 0.34639 0.35529 Eigenvalues --- 0.36017 0.36151 0.36490 0.37925 0.41113 Eigenvalues --- 0.42155 0.43030 0.45502 0.56182 0.60430 Eigenvalues --- 0.72540 1.18924 1.19919 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D67 D73 1 -0.50688 -0.22847 -0.20437 -0.20392 0.19175 D74 D32 D29 D38 D39 1 0.19062 0.16573 0.15228 -0.15035 -0.14422 RFO step: Lambda0=5.248372082D-05 Lambda=-6.59724066D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.423 Iteration 1 RMS(Cart)= 0.03733281 RMS(Int)= 0.00536681 Iteration 2 RMS(Cart)= 0.00876559 RMS(Int)= 0.00034942 Iteration 3 RMS(Cart)= 0.00001555 RMS(Int)= 0.00034925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08430 -0.00014 0.00000 -0.00064 -0.00064 2.08366 R2 2.58774 0.00204 0.00000 0.00889 0.00897 2.59671 R3 2.79698 0.00049 0.00000 0.00150 0.00188 2.79886 R4 5.02888 -0.00219 0.00000 -0.27201 -0.27262 4.75626 R5 2.08092 0.00007 0.00000 -0.00038 -0.00038 2.08054 R6 2.66127 -0.00148 0.00000 -0.00727 -0.00691 2.65435 R7 2.07792 0.00002 0.00000 -0.00054 -0.00054 2.07738 R8 2.65722 0.00172 0.00000 0.00251 0.00279 2.66001 R9 2.09972 0.00053 0.00000 -0.00296 -0.00296 2.09676 R10 2.83987 0.00114 0.00000 0.00005 -0.00005 2.83982 R11 3.50665 0.00392 0.00000 0.05428 0.05455 3.56120 R12 2.12267 0.00005 0.00000 -0.00019 -0.00019 2.12248 R13 2.12682 0.00003 0.00000 -0.00030 -0.00030 2.12652 R14 2.87046 -0.00002 0.00000 0.00134 0.00156 2.87202 R15 2.12873 0.00005 0.00000 -0.00068 -0.00068 2.12804 R16 2.12875 0.00003 0.00000 0.00011 0.00011 2.12886 R17 2.08567 0.00028 0.00000 -0.00192 -0.00192 2.08375 R18 2.66806 0.00112 0.00000 0.00173 0.00127 2.66933 R19 2.85851 0.00010 0.00000 -0.00491 -0.00484 2.85368 R20 2.05035 0.00019 0.00000 0.00025 0.00025 2.05061 R21 2.76422 0.00029 0.00000 0.00428 0.00424 2.76846 R22 2.30638 0.00008 0.00000 0.00003 0.00003 2.30641 R23 2.63828 0.00008 0.00000 0.00237 0.00237 2.64065 R24 2.30947 -0.00002 0.00000 0.00007 0.00007 2.30954 R25 2.68938 0.00020 0.00000 -0.00284 -0.00292 2.68646 A1 2.10017 -0.00005 0.00000 -0.00309 -0.00266 2.09751 A2 2.02218 -0.00017 0.00000 0.00381 0.00483 2.02700 A3 1.90244 -0.00119 0.00000 -0.06194 -0.06229 1.84015 A4 2.15362 0.00014 0.00000 -0.00470 -0.00672 2.14690 A5 1.46358 0.00091 0.00000 0.03199 0.03231 1.49589 A6 1.47467 0.00086 0.00000 0.05483 0.05542 1.53009 A7 2.10600 0.00005 0.00000 -0.00112 -0.00119 2.10481 A8 2.09323 -0.00005 0.00000 -0.00502 -0.00500 2.08822 A9 2.08005 -0.00002 0.00000 0.00480 0.00474 2.08479 A10 2.09493 0.00016 0.00000 0.00561 0.00545 2.10038 A11 2.06619 -0.00022 0.00000 -0.00799 -0.00771 2.05848 A12 2.10827 0.00005 0.00000 0.00058 0.00041 2.10868 A13 2.06029 0.00000 0.00000 0.00710 0.00717 2.06747 A14 2.03868 0.00026 0.00000 0.00212 0.00130 2.03998 A15 1.72523 -0.00016 0.00000 -0.01707 -0.01679 1.70844 A16 1.96741 -0.00002 0.00000 0.00683 0.00711 1.97452 A17 1.73567 0.00051 0.00000 0.01175 0.01148 1.74715 A18 1.87663 -0.00071 0.00000 -0.01776 -0.01760 1.85902 A19 1.92363 0.00020 0.00000 0.00029 0.00025 1.92389 A20 1.86434 -0.00010 0.00000 0.00038 0.00054 1.86488 A21 1.98999 -0.00016 0.00000 -0.00473 -0.00494 1.98505 A22 1.86325 0.00000 0.00000 0.00076 0.00073 1.86398 A23 1.91033 -0.00006 0.00000 0.00239 0.00265 1.91299 A24 1.90758 0.00013 0.00000 0.00120 0.00105 1.90863 A25 1.98681 -0.00012 0.00000 -0.00243 -0.00226 1.98455 A26 1.90419 -0.00011 0.00000 0.00466 0.00470 1.90888 A27 1.89219 0.00030 0.00000 -0.00169 -0.00183 1.89036 A28 1.92225 0.00015 0.00000 -0.00112 -0.00119 1.92106 A29 1.91076 -0.00023 0.00000 0.00181 0.00178 1.91254 A30 1.84180 0.00004 0.00000 -0.00114 -0.00111 1.84069 A31 1.70190 0.00000 0.00000 -0.00830 -0.00837 1.69352 A32 1.92914 -0.00019 0.00000 -0.00443 -0.00473 1.92441 A33 1.79100 0.00009 0.00000 -0.00631 -0.00590 1.78510 A34 2.13407 0.00001 0.00000 0.00566 0.00578 2.13985 A35 2.03573 0.00014 0.00000 0.00557 0.00542 2.04115 A36 1.83702 -0.00006 0.00000 0.00332 0.00317 1.84019 A37 1.78213 0.00008 0.00000 0.02774 0.02721 1.80933 A38 1.25728 0.00085 0.00000 0.03973 0.04017 1.29745 A39 1.82586 -0.00009 0.00000 -0.01913 -0.01913 1.80673 A40 2.23715 0.00012 0.00000 0.00136 -0.00031 2.23683 A41 1.89457 -0.00017 0.00000 -0.00350 -0.00331 1.89126 A42 2.14542 -0.00005 0.00000 -0.00420 -0.00436 2.14106 A43 2.32726 0.00002 0.00000 0.00269 0.00266 2.32992 A44 1.90809 0.00004 0.00000 -0.00031 -0.00025 1.90784 A45 2.04783 -0.00006 0.00000 -0.00238 -0.00241 2.04542 A46 2.37711 -0.00001 0.00000 -0.00279 -0.00274 2.37437 A47 1.90045 -0.00002 0.00000 0.00132 0.00122 1.90167 A48 2.00559 0.00004 0.00000 0.00148 0.00153 2.00713 A49 1.88200 0.00023 0.00000 0.00015 0.00005 1.88204 D1 0.07703 -0.00006 0.00000 0.01075 0.01080 0.08783 D2 -2.96890 0.00021 0.00000 0.02683 0.02681 -2.94209 D3 -2.93026 0.00072 0.00000 0.04727 0.04718 -2.88308 D4 0.30700 0.00099 0.00000 0.06335 0.06319 0.37019 D5 1.96980 -0.00092 0.00000 -0.04286 -0.04291 1.92688 D6 -1.07613 -0.00065 0.00000 -0.02679 -0.02691 -1.10304 D7 3.09639 -0.00027 0.00000 -0.04160 -0.04142 3.05497 D8 0.94167 -0.00029 0.00000 -0.04195 -0.04182 0.89985 D9 -1.05585 -0.00043 0.00000 -0.04214 -0.04199 -1.09783 D10 -0.17400 -0.00100 0.00000 -0.07707 -0.07693 -0.25093 D11 -2.32871 -0.00103 0.00000 -0.07743 -0.07733 -2.40605 D12 1.95695 -0.00117 0.00000 -0.07762 -0.07750 1.87946 D13 1.20327 0.00066 0.00000 0.00085 0.00057 1.20384 D14 -0.95145 0.00064 0.00000 0.00050 0.00016 -0.95129 D15 -2.94897 0.00050 0.00000 0.00031 0.00000 -2.94897 D16 3.08916 0.00016 0.00000 0.00979 0.01038 3.09954 D17 0.88107 0.00003 0.00000 0.01407 0.01386 0.89492 D18 -1.22020 -0.00002 0.00000 0.00979 0.01002 -1.21017 D19 0.99463 0.00001 0.00000 0.00696 0.00791 1.00254 D20 -1.21346 -0.00013 0.00000 0.01124 0.01139 -1.20207 D21 2.96845 -0.00018 0.00000 0.00696 0.00756 2.97601 D22 -1.17842 0.00020 0.00000 0.02868 0.02804 -1.15038 D23 2.89667 0.00007 0.00000 0.03296 0.03152 2.92819 D24 0.79540 0.00002 0.00000 0.02867 0.02769 0.82309 D25 3.07283 -0.00045 0.00000 -0.02042 -0.02041 3.05242 D26 0.10755 -0.00043 0.00000 -0.00905 -0.00914 0.09841 D27 0.02548 -0.00019 0.00000 -0.00427 -0.00427 0.02121 D28 -2.93980 -0.00016 0.00000 0.00711 0.00700 -2.93280 D29 -3.05733 -0.00035 0.00000 -0.05260 -0.05252 -3.10986 D30 -0.62384 -0.00002 0.00000 -0.02740 -0.02736 -0.65120 D31 1.38048 -0.00086 0.00000 -0.05843 -0.05813 1.32235 D32 0.26197 -0.00034 0.00000 -0.04166 -0.04172 0.22025 D33 2.69547 0.00000 0.00000 -0.01645 -0.01656 2.67890 D34 -1.58341 -0.00085 0.00000 -0.04748 -0.04733 -1.63073 D35 2.87686 -0.00010 0.00000 0.00925 0.00927 2.88613 D36 -1.38853 -0.00006 0.00000 0.01051 0.01056 -1.37796 D37 0.72052 -0.00006 0.00000 0.00936 0.00921 0.72973 D38 -0.93644 0.00022 0.00000 0.03339 0.03331 -0.90313 D39 1.08136 0.00026 0.00000 0.03465 0.03460 1.11596 D40 -3.09278 0.00026 0.00000 0.03349 0.03325 -3.05953 D41 0.95886 0.00043 0.00000 0.04079 0.04050 0.99936 D42 2.97666 0.00047 0.00000 0.04205 0.04179 3.01845 D43 -1.19748 0.00047 0.00000 0.04090 0.04044 -1.15704 D44 1.14019 0.00025 0.00000 0.01992 0.01980 1.15999 D45 -1.10508 0.00033 0.00000 0.02026 0.02009 -1.08498 D46 -3.05672 0.00042 0.00000 0.02132 0.02120 -3.03552 D47 -0.96380 0.00015 0.00000 0.01405 0.01395 -0.94985 D48 3.07412 0.00023 0.00000 0.01439 0.01425 3.08836 D49 1.12247 0.00032 0.00000 0.01545 0.01536 1.13783 D50 -3.01620 0.00020 0.00000 0.00755 0.00735 -3.00885 D51 1.02172 0.00027 0.00000 0.00789 0.00765 1.02937 D52 -0.92993 0.00037 0.00000 0.00896 0.00876 -0.92117 D53 -0.32166 0.00063 0.00000 0.04090 0.04076 -0.28090 D54 1.82320 0.00051 0.00000 0.04439 0.04437 1.86757 D55 -2.44233 0.00051 0.00000 0.04341 0.04337 -2.39896 D56 -2.48518 0.00053 0.00000 0.04210 0.04196 -2.44322 D57 -0.34031 0.00041 0.00000 0.04559 0.04557 -0.29474 D58 1.67734 0.00040 0.00000 0.04462 0.04457 1.72192 D59 1.76310 0.00050 0.00000 0.03914 0.03897 1.80207 D60 -2.37522 0.00037 0.00000 0.04263 0.04258 -2.33264 D61 -0.35756 0.00037 0.00000 0.04165 0.04158 -0.31598 D62 0.06865 -0.00038 0.00000 -0.01593 -0.01642 0.05223 D63 1.40473 0.00076 0.00000 0.05567 0.05532 1.46005 D64 -1.85352 -0.00026 0.00000 -0.00553 -0.00577 -1.85929 D65 -1.91541 -0.00023 0.00000 -0.00468 -0.00488 -1.92029 D66 -0.57933 0.00092 0.00000 0.06693 0.06686 -0.51247 D67 2.44560 -0.00011 0.00000 0.00572 0.00577 2.45137 D68 1.99050 -0.00039 0.00000 -0.02343 -0.02364 1.96686 D69 -2.95661 0.00076 0.00000 0.04818 0.04810 -2.90851 D70 0.06833 -0.00027 0.00000 -0.01303 -0.01299 0.05533 D71 -1.18232 -0.00010 0.00000 0.00180 0.00167 -1.18065 D72 1.95902 -0.00002 0.00000 0.00249 0.00233 1.96135 D73 0.65372 0.00000 0.00000 -0.00960 -0.00965 0.64407 D74 -2.48813 0.00008 0.00000 -0.00891 -0.00899 -2.49712 D75 3.08163 0.00009 0.00000 0.00802 0.00811 3.08974 D76 -0.06021 0.00017 0.00000 0.00871 0.00877 -0.05145 D77 1.18466 0.00033 0.00000 -0.00589 -0.00552 1.17914 D78 -1.94790 0.00030 0.00000 -0.00811 -0.00766 -1.95556 D79 3.07714 0.00031 0.00000 0.01550 0.01530 3.09244 D80 -0.05543 0.00028 0.00000 0.01327 0.01316 -0.04227 D81 -0.17367 -0.00063 0.00000 -0.04136 -0.04140 -0.21508 D82 2.97695 -0.00066 0.00000 -0.04358 -0.04355 2.93340 D83 0.02686 0.00000 0.00000 -0.00083 -0.00092 0.02594 D84 -3.11494 0.00007 0.00000 -0.00026 -0.00038 -3.11532 D85 0.01598 -0.00016 0.00000 -0.00729 -0.00719 0.00878 D86 -3.11873 -0.00018 0.00000 -0.00897 -0.00881 -3.12754 Item Value Threshold Converged? Maximum Force 0.003916 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.284748 0.001800 NO RMS Displacement 0.042627 0.001200 NO Predicted change in Energy=-2.402180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.683106 -1.411959 0.295261 2 1 0 -1.667674 -2.513196 0.242141 3 6 0 -2.444089 -0.688238 -0.590929 4 1 0 -3.107544 -1.198068 -1.306506 5 6 0 -2.275540 0.703619 -0.676320 6 1 0 -2.816561 1.282832 -1.438075 7 6 0 -1.237987 1.289577 0.073030 8 1 0 -1.116406 2.391829 0.035925 9 6 0 -0.973560 0.711986 1.434934 10 1 0 0.020215 1.065795 1.820600 11 1 0 -1.757887 1.130716 2.124721 12 6 0 -1.025306 -0.806384 1.476031 13 1 0 0.014575 -1.225785 1.580331 14 1 0 -1.577909 -1.140464 2.399137 15 6 0 0.201969 0.761081 -1.021770 16 1 0 -0.067580 1.368345 -1.901805 17 6 0 0.290262 -0.647964 -1.067438 18 1 0 -0.258085 -1.333806 -1.704973 19 6 0 1.398500 1.212947 -0.218939 20 6 0 1.442708 -1.064406 -0.264516 21 8 0 1.838129 2.309082 0.089011 22 8 0 1.944926 -2.127723 0.068338 23 8 0 2.101552 0.092997 0.232811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102626 0.000000 3 C 1.374117 2.151115 0.000000 4 H 2.154165 2.490200 1.100977 0.000000 5 C 2.402210 3.400142 1.404623 2.169280 0.000000 6 H 3.398686 4.307307 2.177500 2.501368 1.099301 7 C 2.746965 3.830707 2.409830 3.403930 1.407618 8 H 3.854505 4.940212 3.412111 4.319040 2.168165 9 C 2.512659 3.508041 2.868311 3.964554 2.480447 10 H 3.371532 4.260244 3.868449 4.968575 3.411198 11 H 3.133322 4.102479 3.339793 4.360978 2.880313 12 C 1.481094 2.201892 2.509826 3.497377 2.911324 13 H 2.137332 2.505621 3.323906 4.252319 3.749626 14 H 2.123929 2.558336 3.145675 4.009351 3.653186 15 C 3.163887 3.976673 3.047585 3.856451 2.502137 16 H 3.894498 4.714146 3.405250 4.022715 2.611277 17 C 2.516906 3.004597 2.775853 3.450341 2.926276 18 H 2.457179 2.677528 2.537019 2.880385 3.046203 19 C 4.080542 4.847490 4.303298 5.224961 3.737269 20 C 3.194504 3.468453 3.918576 4.669946 4.137736 21 O 5.127161 5.963931 5.271019 6.221515 4.481686 22 O 3.704920 3.637262 4.665855 5.318074 5.136472 23 O 4.073380 4.582509 4.685267 5.583101 4.512018 6 7 8 9 10 6 H 0.000000 7 C 2.185264 0.000000 8 H 2.508601 1.109557 0.000000 9 C 3.460737 1.502770 2.190777 0.000000 10 H 4.325895 2.164983 2.497066 1.123168 0.000000 11 H 3.719871 2.122491 2.522889 1.125304 1.805090 12 C 4.008170 2.531146 3.508671 1.519807 2.171841 13 H 4.839345 3.188717 4.092852 2.180025 2.304149 14 H 4.704340 3.381039 4.274910 2.174051 2.785011 15 C 3.091448 1.884507 2.348653 2.723908 2.864429 16 H 2.789132 2.296961 2.429476 3.519295 3.735712 17 C 3.676641 2.718506 3.526538 3.115859 3.369074 18 H 3.669309 3.317174 4.200929 3.815258 4.273781 19 C 4.388383 2.653710 2.789170 2.934778 2.465977 20 C 5.002812 3.583475 4.311020 3.447035 3.302870 21 O 5.005129 3.240699 2.956170 3.502544 2.801603 22 O 6.047555 4.670000 5.458861 4.295241 4.119890 23 O 5.328733 3.551035 3.959627 3.359250 2.792736 11 12 13 14 15 11 H 0.000000 12 C 2.170214 0.000000 13 H 2.998513 1.126112 0.000000 14 H 2.294767 1.126545 1.792688 0.000000 15 C 3.725328 3.194083 3.279281 4.299587 0.000000 16 H 4.373387 4.129948 4.342987 5.203204 1.102673 17 C 4.189092 2.867935 2.724070 3.968597 1.412547 18 H 4.794771 3.314452 3.298368 4.315442 2.250993 19 C 3.932210 3.581265 3.331672 4.609976 1.510102 20 C 4.557501 3.031035 2.338603 4.028022 2.333511 21 O 4.296974 4.453001 4.247902 5.376372 2.511406 22 O 5.343871 3.542573 2.612637 4.337934 3.545621 23 O 4.421702 3.483063 2.812556 4.444416 2.372494 16 17 18 19 20 16 H 0.000000 17 C 2.211272 0.000000 18 H 2.716001 1.085134 0.000000 19 C 2.237314 2.326183 3.382088 0.000000 20 C 3.298479 1.465004 2.245036 2.278238 0.000000 21 O 2.912054 3.532334 4.569806 1.220500 3.414932 22 O 4.489336 2.493509 2.937379 3.397232 1.222153 23 O 3.299732 2.349562 3.370261 1.397372 1.421616 21 22 23 21 O 0.000000 22 O 4.438139 0.000000 23 O 2.236315 2.232304 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 -1.814599 -1.241395 0.180393 2 1 0 -1.928952 -2.332672 0.071661 3 6 0 -2.465720 -0.389581 -0.679055 4 1 0 -3.170048 -0.780954 -1.429321 5 6 0 -2.131344 0.974608 -0.691165 6 1 0 -2.583848 1.650756 -1.430440 7 6 0 -1.047306 1.395073 0.102219 8 1 0 -0.794948 2.475353 0.122929 9 6 0 -0.881626 0.724428 1.436798 10 1 0 0.138923 0.937617 1.854574 11 1 0 -1.624806 1.199929 2.135290 12 6 0 -1.114157 -0.777034 1.399979 13 1 0 -0.133826 -1.322407 1.498204 14 1 0 -1.721536 -1.087112 2.296665 15 6 0 0.342081 0.751990 -0.996606 16 1 0 0.164853 1.429230 -1.848559 17 6 0 0.263350 -0.653596 -1.112448 18 1 0 -0.349229 -1.237075 -1.792017 19 6 0 1.566906 1.017863 -0.154274 20 6 0 1.341296 -1.243488 -0.314764 21 8 0 2.127114 2.037240 0.215396 22 8 0 1.706681 -2.374178 -0.028944 23 8 0 2.122471 -0.198796 0.250368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2353378 0.8544325 0.6584166 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 469.3534065075 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 0.007784 -0.004021 -0.012361 Ang= 1.74 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) = -0.423282371968E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-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 0.010517364 0.000908490 -0.002639940 2 1 0.001097244 0.000128296 -0.000137241 3 6 -0.005442633 0.006553251 -0.001290922 4 1 -0.000211803 0.000029657 0.000070931 5 6 -0.002201704 -0.005688979 -0.001718619 6 1 -0.000307825 0.000121590 0.000427826 7 6 0.000473065 0.001499432 0.001964943 8 1 0.000363123 0.000135471 -0.000700015 9 6 0.000261547 -0.000051806 0.000020626 10 1 0.000128178 0.000064596 -0.000443148 11 1 0.000249433 -0.000226789 0.000433396 12 6 -0.001227759 -0.000174081 0.002121838 13 1 -0.000395528 -0.000404607 0.001227812 14 1 -0.000891762 0.000802308 -0.000222134 15 6 0.001319341 0.004227723 0.000136519 16 1 0.000001004 0.000061094 -0.000071531 17 6 -0.008436781 -0.007260883 0.005254329 18 1 0.002826855 -0.000042715 -0.003808129 19 6 -0.000191063 0.000113876 -0.000364104 20 6 0.002181930 -0.000497901 -0.000204046 21 8 0.000086422 -0.000095174 0.000066284 22 8 -0.000137371 0.000233643 -0.000190278 23 8 -0.000061279 -0.000436494 0.000065602 ------------------------------------------------------------------- Cartesian Forces: Max 0.010517364 RMS 0.002555235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005112357 RMS 0.000913660 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 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 --- -0.02442 -0.00224 0.00403 0.00622 0.00901 Eigenvalues --- 0.01061 0.01171 0.01508 0.02134 0.02369 Eigenvalues --- 0.02592 0.02925 0.03064 0.03221 0.03484 Eigenvalues --- 0.03621 0.03724 0.03948 0.04052 0.04173 Eigenvalues --- 0.04279 0.04536 0.04758 0.06011 0.06168 Eigenvalues --- 0.07024 0.07249 0.07609 0.08576 0.08756 Eigenvalues --- 0.09371 0.09731 0.10174 0.12739 0.14286 Eigenvalues --- 0.15103 0.16109 0.17849 0.18174 0.23826 Eigenvalues --- 0.29647 0.31171 0.31419 0.31991 0.32238 Eigenvalues --- 0.32397 0.33146 0.34103 0.34631 0.35545 Eigenvalues --- 0.36025 0.36165 0.36489 0.37946 0.41130 Eigenvalues --- 0.42217 0.43043 0.45497 0.56189 0.60431 Eigenvalues --- 0.72617 1.18923 1.19919 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D67 D73 1 0.44156 0.41631 0.19092 0.18564 -0.17111 D74 D69 D23 D32 D82 1 -0.17051 -0.14712 -0.13029 -0.11989 0.11841 RFO step: Lambda0=7.965632554D-04 Lambda=-7.34759170D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.488 Iteration 1 RMS(Cart)= 0.03537952 RMS(Int)= 0.00093020 Iteration 2 RMS(Cart)= 0.00089567 RMS(Int)= 0.00048261 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00048261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08366 -0.00011 0.00000 -0.00177 -0.00177 2.08189 R2 2.59671 0.00511 0.00000 0.01375 0.01401 2.61071 R3 2.79886 0.00081 0.00000 0.00157 0.00165 2.80051 R4 4.75626 -0.00375 0.00000 -0.20317 -0.20355 4.55271 R5 2.08054 0.00007 0.00000 -0.00119 -0.00119 2.07935 R6 2.65435 -0.00425 0.00000 -0.00428 -0.00355 2.65081 R7 2.07738 -0.00008 0.00000 -0.00054 -0.00054 2.07684 R8 2.66001 0.00304 0.00000 -0.01592 -0.01549 2.64453 R9 2.09676 0.00020 0.00000 -0.00779 -0.00779 2.08897 R10 2.83982 0.00043 0.00000 -0.01211 -0.01203 2.82780 R11 3.56120 0.00062 0.00000 0.16577 0.16561 3.72681 R12 2.12248 -0.00002 0.00000 0.00003 0.00003 2.12251 R13 2.12652 0.00001 0.00000 0.00105 0.00105 2.12757 R14 2.87202 -0.00054 0.00000 -0.00048 -0.00030 2.87172 R15 2.12804 -0.00010 0.00000 -0.00205 -0.00205 2.12600 R16 2.12886 0.00002 0.00000 -0.00035 -0.00035 2.12851 R17 2.08375 0.00009 0.00000 -0.00937 -0.00937 2.07438 R18 2.66933 0.00400 0.00000 -0.00222 -0.00286 2.66647 R19 2.85368 -0.00015 0.00000 -0.01384 -0.01368 2.84000 R20 2.05061 0.00084 0.00000 0.00293 0.00293 2.05353 R21 2.76846 0.00100 0.00000 0.01731 0.01730 2.78576 R22 2.30641 -0.00004 0.00000 -0.00068 -0.00068 2.30573 R23 2.64065 0.00090 0.00000 0.00706 0.00691 2.64756 R24 2.30954 -0.00031 0.00000 -0.00198 -0.00198 2.30755 R25 2.68646 0.00013 0.00000 -0.00825 -0.00851 2.67796 A1 2.09751 0.00022 0.00000 0.00405 0.00481 2.10233 A2 2.02700 -0.00023 0.00000 -0.00312 -0.00241 2.02459 A3 1.84015 -0.00131 0.00000 -0.05747 -0.05798 1.78217 A4 2.14690 -0.00019 0.00000 -0.00804 -0.01067 2.13623 A5 1.49589 0.00094 0.00000 0.04460 0.04505 1.54094 A6 1.53009 0.00147 0.00000 0.05101 0.05200 1.58209 A7 2.10481 0.00017 0.00000 -0.00120 -0.00148 2.10333 A8 2.08822 -0.00030 0.00000 -0.00522 -0.00487 2.08335 A9 2.08479 0.00009 0.00000 0.00429 0.00403 2.08882 A10 2.10038 -0.00006 0.00000 0.00137 0.00106 2.10144 A11 2.05848 0.00004 0.00000 -0.00781 -0.00716 2.05132 A12 2.10868 0.00004 0.00000 0.00628 0.00596 2.11464 A13 2.06747 -0.00003 0.00000 0.01917 0.01780 2.08527 A14 2.03998 0.00012 0.00000 0.01876 0.01714 2.05712 A15 1.70844 0.00001 0.00000 -0.03455 -0.03405 1.67439 A16 1.97452 -0.00010 0.00000 0.01799 0.01677 1.99129 A17 1.74715 0.00014 0.00000 -0.02515 -0.02504 1.72211 A18 1.85902 -0.00013 0.00000 -0.02585 -0.02539 1.83364 A19 1.92389 0.00015 0.00000 0.00386 0.00366 1.92755 A20 1.86488 -0.00023 0.00000 -0.00296 -0.00296 1.86192 A21 1.98505 0.00028 0.00000 -0.00021 0.00010 1.98514 A22 1.86398 0.00006 0.00000 -0.00044 -0.00039 1.86359 A23 1.91299 -0.00034 0.00000 0.00006 0.00014 1.91313 A24 1.90863 0.00008 0.00000 -0.00043 -0.00070 1.90793 A25 1.98455 -0.00056 0.00000 -0.00431 -0.00416 1.98039 A26 1.90888 0.00014 0.00000 0.00730 0.00734 1.91623 A27 1.89036 0.00050 0.00000 -0.00036 -0.00050 1.88985 A28 1.92106 0.00018 0.00000 -0.00048 -0.00045 1.92061 A29 1.91254 -0.00010 0.00000 0.00018 0.00006 1.91260 A30 1.84069 -0.00012 0.00000 -0.00218 -0.00216 1.83853 A31 1.69352 -0.00012 0.00000 -0.03632 -0.03553 1.65799 A32 1.92441 0.00003 0.00000 -0.00682 -0.00741 1.91700 A33 1.78510 0.00045 0.00000 -0.03528 -0.03486 1.75024 A34 2.13985 0.00001 0.00000 0.02349 0.02244 2.16229 A35 2.04115 0.00021 0.00000 0.02337 0.02147 2.06262 A36 1.84019 -0.00043 0.00000 0.01114 0.01080 1.85099 A37 1.80933 -0.00075 0.00000 0.01508 0.01419 1.82352 A38 1.29745 0.00175 0.00000 0.04547 0.04574 1.34318 A39 1.80673 0.00041 0.00000 -0.00084 -0.00048 1.80625 A40 2.23683 0.00010 0.00000 0.00533 0.00369 2.24052 A41 1.89126 -0.00029 0.00000 -0.01011 -0.00990 1.88136 A42 2.14106 -0.00007 0.00000 -0.00653 -0.00736 2.13370 A43 2.32992 0.00010 0.00000 0.00785 0.00774 2.33766 A44 1.90784 0.00012 0.00000 -0.00207 -0.00186 1.90598 A45 2.04542 -0.00022 0.00000 -0.00577 -0.00588 2.03954 A46 2.37437 0.00006 0.00000 -0.00734 -0.00734 2.36703 A47 1.90167 -0.00030 0.00000 0.00146 0.00141 1.90308 A48 2.00713 0.00024 0.00000 0.00594 0.00594 2.01306 A49 1.88204 0.00092 0.00000 0.00087 0.00060 1.88264 D1 0.08783 -0.00018 0.00000 -0.00958 -0.00968 0.07815 D2 -2.94209 0.00013 0.00000 0.01227 0.01198 -2.93012 D3 -2.88308 0.00129 0.00000 0.04189 0.04196 -2.84112 D4 0.37019 0.00159 0.00000 0.06374 0.06362 0.43381 D5 1.92688 -0.00113 0.00000 -0.04991 -0.05004 1.87684 D6 -1.10304 -0.00082 0.00000 -0.02807 -0.02838 -1.13142 D7 3.05497 -0.00021 0.00000 -0.03086 -0.03069 3.02428 D8 0.89985 -0.00016 0.00000 -0.03270 -0.03270 0.86715 D9 -1.09783 -0.00035 0.00000 -0.03375 -0.03373 -1.13156 D10 -0.25093 -0.00158 0.00000 -0.07972 -0.07948 -0.33041 D11 -2.40605 -0.00153 0.00000 -0.08156 -0.08149 -2.48754 D12 1.87946 -0.00172 0.00000 -0.08261 -0.08252 1.79694 D13 1.20384 0.00054 0.00000 0.00827 0.00835 1.21219 D14 -0.95129 0.00059 0.00000 0.00642 0.00634 -0.94494 D15 -2.94897 0.00040 0.00000 0.00537 0.00532 -2.94365 D16 3.09954 0.00046 0.00000 -0.01298 -0.01295 3.08658 D17 0.89492 0.00006 0.00000 -0.02034 -0.02050 0.87442 D18 -1.21017 0.00001 0.00000 -0.01883 -0.01877 -1.22894 D19 1.00254 0.00007 0.00000 -0.02527 -0.02451 0.97803 D20 -1.20207 -0.00033 0.00000 -0.03262 -0.03206 -1.23414 D21 2.97601 -0.00038 0.00000 -0.03112 -0.03033 2.94569 D22 -1.15038 0.00052 0.00000 -0.00683 -0.00775 -1.15813 D23 2.92819 0.00013 0.00000 -0.01419 -0.01530 2.91289 D24 0.82309 0.00008 0.00000 -0.01268 -0.01356 0.80953 D25 3.05242 -0.00043 0.00000 -0.02643 -0.02634 3.02609 D26 0.09841 -0.00055 0.00000 -0.02608 -0.02614 0.07227 D27 0.02121 -0.00013 0.00000 -0.00449 -0.00451 0.01670 D28 -2.93280 -0.00025 0.00000 -0.00414 -0.00432 -2.93712 D29 -3.10986 -0.00032 0.00000 -0.08698 -0.08715 3.08618 D30 -0.65120 -0.00038 0.00000 0.00241 0.00273 -0.64847 D31 1.32235 -0.00048 0.00000 -0.04228 -0.04197 1.28037 D32 0.22025 -0.00043 0.00000 -0.08607 -0.08639 0.13386 D33 2.67890 -0.00049 0.00000 0.00332 0.00349 2.68240 D34 -1.63073 -0.00059 0.00000 -0.04137 -0.04121 -1.67194 D35 2.88613 0.00026 0.00000 -0.01728 -0.01748 2.86865 D36 -1.37796 0.00028 0.00000 -0.01747 -0.01771 -1.39568 D37 0.72973 0.00039 0.00000 -0.02018 -0.02057 0.70916 D38 -0.90313 0.00022 0.00000 0.06790 0.06807 -0.83506 D39 1.11596 0.00024 0.00000 0.06771 0.06784 1.18380 D40 -3.05953 0.00035 0.00000 0.06500 0.06498 -2.99455 D41 0.99936 0.00027 0.00000 0.03216 0.03198 1.03134 D42 3.01845 0.00029 0.00000 0.03198 0.03175 3.05020 D43 -1.15704 0.00040 0.00000 0.02926 0.02889 -1.12815 D44 1.15999 0.00020 0.00000 -0.01747 -0.01765 1.14234 D45 -1.08498 0.00024 0.00000 -0.02084 -0.02062 -1.10560 D46 -3.03552 0.00050 0.00000 -0.01377 -0.01367 -3.04919 D47 -0.94985 0.00019 0.00000 -0.02083 -0.02113 -0.97098 D48 3.08836 0.00024 0.00000 -0.02420 -0.02409 3.06427 D49 1.13783 0.00049 0.00000 -0.01713 -0.01715 1.12068 D50 -3.00885 0.00029 0.00000 -0.02056 -0.02068 -3.02953 D51 1.02937 0.00033 0.00000 -0.02394 -0.02365 1.00572 D52 -0.92117 0.00059 0.00000 -0.01686 -0.01670 -0.93788 D53 -0.28090 0.00070 0.00000 0.06088 0.06070 -0.22020 D54 1.86757 0.00061 0.00000 0.06696 0.06696 1.93454 D55 -2.39896 0.00051 0.00000 0.06416 0.06413 -2.33482 D56 -2.44322 0.00056 0.00000 0.05593 0.05572 -2.38750 D57 -0.29474 0.00048 0.00000 0.06201 0.06198 -0.23276 D58 1.72192 0.00038 0.00000 0.05921 0.05915 1.78107 D59 1.80207 0.00064 0.00000 0.05668 0.05651 1.85858 D60 -2.33264 0.00056 0.00000 0.06276 0.06277 -2.26986 D61 -0.31598 0.00045 0.00000 0.05995 0.05995 -0.25604 D62 0.05223 -0.00055 0.00000 0.01891 0.01873 0.07096 D63 1.46005 0.00112 0.00000 0.08900 0.08879 1.54884 D64 -1.85929 -0.00057 0.00000 0.01704 0.01687 -1.84242 D65 -1.92029 -0.00042 0.00000 0.05847 0.05879 -1.86150 D66 -0.51247 0.00126 0.00000 0.12857 0.12885 -0.38363 D67 2.45137 -0.00044 0.00000 0.05661 0.05693 2.50830 D68 1.96686 -0.00023 0.00000 -0.01901 -0.01910 1.94776 D69 -2.90851 0.00144 0.00000 0.05108 0.05096 -2.85755 D70 0.05533 -0.00026 0.00000 -0.02088 -0.02096 0.03438 D71 -1.18065 0.00002 0.00000 -0.00134 -0.00158 -1.18223 D72 1.96135 0.00019 0.00000 -0.00128 -0.00156 1.95979 D73 0.64407 0.00021 0.00000 -0.05628 -0.05661 0.58746 D74 -2.49712 0.00038 0.00000 -0.05621 -0.05659 -2.55371 D75 3.08974 -0.00004 0.00000 0.01645 0.01680 3.10654 D76 -0.05145 0.00013 0.00000 0.01651 0.01682 -0.03463 D77 1.17914 0.00103 0.00000 0.01897 0.01938 1.19852 D78 -1.95556 0.00109 0.00000 0.00610 0.00671 -1.94886 D79 3.09244 0.00026 0.00000 0.03167 0.03131 3.12374 D80 -0.04227 0.00032 0.00000 0.01881 0.01864 -0.02363 D81 -0.21508 -0.00130 0.00000 -0.03401 -0.03387 -0.24895 D82 2.93340 -0.00124 0.00000 -0.04687 -0.04654 2.88686 D83 0.02594 0.00009 0.00000 -0.00558 -0.00581 0.02013 D84 -3.11532 0.00023 0.00000 -0.00553 -0.00580 -3.12112 D85 0.00878 -0.00021 0.00000 -0.00755 -0.00736 0.00142 D86 -3.12754 -0.00017 0.00000 -0.01735 -0.01711 3.13854 Item Value Threshold Converged? Maximum Force 0.005112 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.199437 0.001800 NO RMS Displacement 0.035574 0.001200 NO Predicted change in Energy=-3.007029D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.618871 -1.387889 0.254681 2 1 0 -1.562137 -2.485101 0.173258 3 6 0 -2.428273 -0.663311 -0.598830 4 1 0 -3.080833 -1.177197 -1.320529 5 6 0 -2.296273 0.732167 -0.652820 6 1 0 -2.852262 1.314923 -1.400556 7 6 0 -1.276685 1.315399 0.107882 8 1 0 -1.109866 2.406555 0.048384 9 6 0 -0.980280 0.724437 1.450319 10 1 0 0.015417 1.083722 1.825875 11 1 0 -1.758465 1.124826 2.158611 12 6 0 -1.015497 -0.794657 1.471334 13 1 0 0.022549 -1.202384 1.619351 14 1 0 -1.604003 -1.146335 2.365019 15 6 0 0.205743 0.724409 -1.050778 16 1 0 -0.101660 1.327936 -1.914628 17 6 0 0.273779 -0.684954 -1.059838 18 1 0 -0.237918 -1.380795 -1.719268 19 6 0 1.382104 1.192094 -0.240810 20 6 0 1.430644 -1.085412 -0.238595 21 8 0 1.820143 2.290543 0.059633 22 8 0 1.934784 -2.144310 0.101515 23 8 0 2.081462 0.078150 0.241790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101691 0.000000 3 C 1.381530 2.159915 0.000000 4 H 2.159400 2.499690 1.100347 0.000000 5 C 2.403553 3.401790 1.402746 2.169572 0.000000 6 H 3.400920 4.310626 2.176221 2.503859 1.099017 7 C 2.728811 3.811766 2.396016 3.392395 1.399424 8 H 3.833986 4.914106 3.403110 4.312993 2.168599 9 C 2.509834 3.502938 2.867322 3.963096 2.480945 10 H 3.353865 4.237490 3.860433 4.959675 3.407555 11 H 3.155658 4.124530 3.354036 4.376344 2.889215 12 C 1.481968 2.200322 2.509734 3.493773 2.912663 13 H 2.142661 2.499555 3.349247 4.274869 3.779177 14 H 2.124170 2.568631 3.114022 3.970546 3.621513 15 C 3.081435 3.863239 3.011323 3.806633 2.533478 16 H 3.792562 4.586012 3.333094 3.937527 2.600658 17 C 2.409190 2.851603 2.741183 3.400542 2.962948 18 H 2.409056 2.560215 2.562776 2.877952 3.136677 19 C 3.988442 4.728823 4.253196 5.166927 3.729844 20 C 3.103926 3.329488 3.898613 4.640305 4.167143 21 O 5.039417 5.853162 5.216116 6.160328 4.458812 22 O 3.636495 3.514220 4.660484 5.302257 5.171555 23 O 3.980189 4.455420 4.646947 5.537692 4.515819 6 7 8 9 10 6 H 0.000000 7 C 2.181245 0.000000 8 H 2.515359 1.105436 0.000000 9 C 3.461283 1.496405 2.193566 0.000000 10 H 4.322834 2.162106 2.485080 1.123184 0.000000 11 H 3.728297 2.115164 2.552757 1.125861 1.805287 12 C 4.008963 2.525779 3.504490 1.519647 2.171818 13 H 4.870443 3.211196 4.095698 2.178733 2.295427 14 H 4.668564 3.355881 4.270127 2.173820 2.808265 15 C 3.134078 1.972145 2.401791 2.768056 2.905247 16 H 2.798258 2.339099 2.456280 3.529737 3.750294 17 C 3.726624 2.787278 3.563713 3.140052 3.394451 18 H 3.768722 3.418623 4.269532 3.876775 4.325051 19 C 4.392033 2.684390 2.787196 2.942698 2.480073 20 C 5.045300 3.635048 4.327861 3.455508 3.312106 21 O 4.991529 3.247088 2.932326 3.497008 2.798761 22 O 6.094122 4.720505 5.475682 4.306574 4.132503 23 O 5.344955 3.581322 3.955180 3.354473 2.790885 11 12 13 14 15 11 H 0.000000 12 C 2.169970 0.000000 13 H 2.979719 1.125029 0.000000 14 H 2.285746 1.126361 1.790205 0.000000 15 C 3.783996 3.187481 3.297829 4.294476 0.000000 16 H 4.401991 4.099419 4.348212 5.166664 1.097715 17 C 4.214704 2.842727 2.740237 3.933011 1.411033 18 H 4.860880 3.335885 3.353513 4.313068 2.252909 19 C 3.952837 3.553464 3.322967 4.601676 1.502865 20 C 4.560939 2.998666 2.334175 3.998949 2.331411 21 O 4.309413 4.421789 4.226654 5.371379 2.508401 22 O 5.344061 3.521666 2.616810 4.317687 3.542162 23 O 4.417553 3.444521 2.788649 4.426072 2.367848 16 17 18 19 20 16 H 0.000000 17 C 2.218861 0.000000 18 H 2.719183 1.086682 0.000000 19 C 2.240909 2.328626 3.380839 0.000000 20 C 3.313803 1.474159 2.250277 2.278024 0.000000 21 O 2.918501 3.535257 4.569336 1.220137 3.411411 22 O 4.502047 2.497479 2.935786 3.399152 1.221105 23 O 3.313325 2.354630 3.369540 1.401026 1.417114 21 22 23 21 O 0.000000 22 O 4.436533 0.000000 23 O 2.235207 2.231709 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 -1.686667 -1.296058 0.144217 2 1 0 -1.710907 -2.389229 0.009630 3 6 0 -2.424104 -0.472056 -0.683933 4 1 0 -3.100367 -0.899741 -1.439259 5 6 0 -2.186911 0.910391 -0.667206 6 1 0 -2.684210 1.568861 -1.393118 7 6 0 -1.140210 1.377464 0.135692 8 1 0 -0.891019 2.454442 0.132414 9 6 0 -0.912954 0.701893 1.451438 10 1 0 0.100014 0.966248 1.858321 11 1 0 -1.671451 1.125566 2.167501 12 6 0 -1.062330 -0.809417 1.397059 13 1 0 -0.060581 -1.301250 1.539500 14 1 0 -1.691405 -1.158059 2.263894 15 6 0 0.314185 0.732262 -1.029558 16 1 0 0.068364 1.398171 -1.866883 17 6 0 0.276519 -0.676135 -1.107101 18 1 0 -0.274054 -1.298706 -1.807211 19 6 0 1.507652 1.070010 -0.180932 20 6 0 1.385261 -1.202095 -0.290277 21 8 0 2.021377 2.116402 0.179461 22 8 0 1.802444 -2.311263 0.004344 23 8 0 2.112802 -0.115621 0.256046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2301657 0.8636439 0.6634678 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 469.7782236488 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 0.003084 -0.000727 -0.020567 Ang= 2.38 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) = -0.452081883795E-01 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.005027596 0.003045247 -0.004552325 2 1 0.000559297 -0.000003016 -0.000490775 3 6 -0.002431965 -0.000143892 0.001904581 4 1 -0.000239858 -0.000055217 0.000071666 5 6 -0.001159613 -0.004589560 -0.001586732 6 1 -0.000098708 0.000145611 0.000152226 7 6 -0.004166020 0.004635178 0.004739306 8 1 0.000311211 0.001087461 -0.000577771 9 6 0.000802176 -0.000069113 0.001155564 10 1 0.000224178 0.000295691 -0.000524538 11 1 0.000370024 -0.000173723 0.000584420 12 6 -0.001103162 -0.000174971 0.002230423 13 1 -0.000062679 -0.000535780 0.000968668 14 1 -0.001141539 0.000741386 -0.000302016 15 6 0.006668536 -0.003266710 -0.003759134 16 1 -0.000811902 0.000576377 -0.000381854 17 6 -0.006364173 -0.001071855 0.004968529 18 1 0.003061193 0.000377368 -0.003634041 19 6 0.000121967 -0.000318540 -0.000204011 20 6 0.000210062 -0.000254886 -0.001203237 21 8 0.000184131 0.000384868 0.000102853 22 8 0.000027035 -0.000490755 0.000113263 23 8 0.000012212 -0.000141169 0.000224935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006668536 RMS 0.002178123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005817791 RMS 0.000780883 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 --- -0.02666 0.00002 0.00403 0.00622 0.00902 Eigenvalues --- 0.01066 0.01195 0.01508 0.02135 0.02388 Eigenvalues --- 0.02595 0.02923 0.03066 0.03233 0.03481 Eigenvalues --- 0.03622 0.03720 0.03949 0.04064 0.04209 Eigenvalues --- 0.04267 0.04523 0.04776 0.06029 0.06147 Eigenvalues --- 0.07025 0.07250 0.07611 0.08553 0.08732 Eigenvalues --- 0.09329 0.09721 0.10146 0.12685 0.14299 Eigenvalues --- 0.15156 0.16182 0.17881 0.18240 0.23821 Eigenvalues --- 0.29679 0.31174 0.31432 0.31990 0.32238 Eigenvalues --- 0.32398 0.33152 0.34105 0.34633 0.35558 Eigenvalues --- 0.36034 0.36188 0.36487 0.37965 0.41152 Eigenvalues --- 0.42272 0.43046 0.45503 0.56205 0.60434 Eigenvalues --- 0.72674 1.18923 1.19919 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D67 D74 1 0.48969 0.33966 0.20085 0.19936 -0.18428 D73 D32 D38 D29 D39 1 -0.18426 -0.14470 0.13320 -0.12773 0.12593 RFO step: Lambda0=3.604432840D-05 Lambda=-6.58129852D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.03995533 RMS(Int)= 0.00282743 Iteration 2 RMS(Cart)= 0.00436174 RMS(Int)= 0.00052551 Iteration 3 RMS(Cart)= 0.00000508 RMS(Int)= 0.00052549 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08189 0.00007 0.00000 -0.00088 -0.00088 2.08102 R2 2.61071 -0.00064 0.00000 0.00690 0.00703 2.61774 R3 2.80051 0.00181 0.00000 0.00606 0.00650 2.80701 R4 4.55271 -0.00093 0.00000 -0.23488 -0.23548 4.31723 R5 2.07935 0.00012 0.00000 -0.00038 -0.00038 2.07897 R6 2.65081 -0.00164 0.00000 -0.00689 -0.00627 2.64453 R7 2.07684 0.00002 0.00000 -0.00014 -0.00014 2.07670 R8 2.64453 0.00286 0.00000 0.00250 0.00295 2.64748 R9 2.08897 0.00115 0.00000 -0.00295 -0.00295 2.08602 R10 2.82780 0.00123 0.00000 -0.00240 -0.00247 2.82533 R11 3.72681 0.00582 0.00000 0.11203 0.11201 3.83882 R12 2.12251 0.00012 0.00000 0.00006 0.00006 2.12257 R13 2.12757 0.00005 0.00000 0.00008 0.00008 2.12765 R14 2.87172 0.00027 0.00000 0.00257 0.00295 2.87467 R15 2.12600 0.00026 0.00000 -0.00052 -0.00052 2.12548 R16 2.12851 0.00013 0.00000 0.00016 0.00016 2.12868 R17 2.07438 0.00084 0.00000 -0.00187 -0.00187 2.07251 R18 2.66647 -0.00046 0.00000 -0.00753 -0.00829 2.65818 R19 2.84000 0.00018 0.00000 -0.00838 -0.00830 2.83170 R20 2.05353 0.00052 0.00000 0.00298 0.00298 2.05652 R21 2.78576 -0.00027 0.00000 0.00715 0.00719 2.79295 R22 2.30573 0.00044 0.00000 0.00015 0.00015 2.30587 R23 2.64756 0.00040 0.00000 0.00550 0.00533 2.65289 R24 2.30755 0.00047 0.00000 -0.00011 -0.00011 2.30745 R25 2.67796 0.00025 0.00000 -0.00366 -0.00385 2.67411 A1 2.10233 -0.00055 0.00000 -0.00467 -0.00406 2.09826 A2 2.02459 0.00009 0.00000 0.00874 0.00981 2.03440 A3 1.78217 -0.00116 0.00000 -0.06404 -0.06461 1.71756 A4 2.13623 0.00022 0.00000 -0.01395 -0.01692 2.11932 A5 1.54094 0.00111 0.00000 0.03989 0.04057 1.58151 A6 1.58209 0.00116 0.00000 0.06625 0.06710 1.64920 A7 2.10333 -0.00006 0.00000 0.00136 0.00120 2.10453 A8 2.08335 0.00000 0.00000 -0.00884 -0.00877 2.07458 A9 2.08882 0.00002 0.00000 0.00508 0.00499 2.09381 A10 2.10144 -0.00008 0.00000 0.00170 0.00147 2.10290 A11 2.05132 0.00016 0.00000 -0.00035 0.00016 2.05148 A12 2.11464 -0.00008 0.00000 -0.00148 -0.00171 2.11293 A13 2.08527 0.00049 0.00000 0.01153 0.01140 2.09667 A14 2.05712 -0.00020 0.00000 0.00111 -0.00018 2.05694 A15 1.67439 -0.00070 0.00000 -0.02513 -0.02476 1.64962 A16 1.99129 -0.00010 0.00000 0.01311 0.01327 2.00456 A17 1.72211 0.00058 0.00000 0.00096 0.00069 1.72280 A18 1.83364 -0.00016 0.00000 -0.02070 -0.02054 1.81310 A19 1.92755 0.00020 0.00000 -0.00037 -0.00040 1.92715 A20 1.86192 0.00017 0.00000 0.00104 0.00115 1.86307 A21 1.98514 -0.00061 0.00000 -0.00440 -0.00453 1.98062 A22 1.86359 -0.00013 0.00000 -0.00001 -0.00003 1.86356 A23 1.91313 0.00023 0.00000 0.00472 0.00502 1.91814 A24 1.90793 0.00016 0.00000 -0.00090 -0.00112 1.90680 A25 1.98039 -0.00002 0.00000 -0.00134 -0.00109 1.97930 A26 1.91623 -0.00013 0.00000 0.00546 0.00545 1.92167 A27 1.88985 0.00022 0.00000 -0.00380 -0.00395 1.88590 A28 1.92061 0.00010 0.00000 -0.00112 -0.00113 1.91948 A29 1.91260 -0.00025 0.00000 -0.00029 -0.00045 1.91216 A30 1.83853 0.00008 0.00000 0.00123 0.00127 1.83980 A31 1.65799 0.00012 0.00000 -0.02359 -0.02344 1.63455 A32 1.91700 -0.00015 0.00000 0.00051 -0.00015 1.91685 A33 1.75024 -0.00011 0.00000 -0.01576 -0.01520 1.73504 A34 2.16229 -0.00028 0.00000 0.00754 0.00742 2.16971 A35 2.06262 0.00022 0.00000 0.01244 0.01182 2.07443 A36 1.85099 0.00016 0.00000 0.00655 0.00652 1.85751 A37 1.82352 0.00004 0.00000 0.01522 0.01444 1.83797 A38 1.34318 0.00133 0.00000 0.08028 0.08105 1.42423 A39 1.80625 -0.00018 0.00000 -0.02163 -0.02148 1.78477 A40 2.24052 -0.00014 0.00000 -0.00477 -0.00786 2.23266 A41 1.88136 0.00023 0.00000 -0.00303 -0.00302 1.87833 A42 2.13370 -0.00044 0.00000 -0.01329 -0.01425 2.11944 A43 2.33766 0.00017 0.00000 0.00576 0.00571 2.34337 A44 1.90598 -0.00030 0.00000 -0.00214 -0.00205 1.90393 A45 2.03954 0.00012 0.00000 -0.00362 -0.00366 2.03588 A46 2.36703 -0.00014 0.00000 -0.00362 -0.00365 2.36338 A47 1.90308 -0.00010 0.00000 -0.00054 -0.00050 1.90259 A48 2.01306 0.00024 0.00000 0.00415 0.00413 2.01719 A49 1.88264 0.00002 0.00000 -0.00034 -0.00057 1.88207 D1 0.07815 -0.00024 0.00000 0.00387 0.00396 0.08210 D2 -2.93012 0.00010 0.00000 0.02423 0.02414 -2.90597 D3 -2.84112 0.00109 0.00000 0.05686 0.05653 -2.78459 D4 0.43381 0.00143 0.00000 0.07723 0.07672 0.51052 D5 1.87684 -0.00099 0.00000 -0.04742 -0.04753 1.82931 D6 -1.13142 -0.00065 0.00000 -0.02706 -0.02735 -1.15877 D7 3.02428 -0.00011 0.00000 -0.03709 -0.03676 2.98752 D8 0.86715 -0.00013 0.00000 -0.03882 -0.03864 0.82850 D9 -1.13156 -0.00028 0.00000 -0.04107 -0.04085 -1.17242 D10 -0.33041 -0.00146 0.00000 -0.08933 -0.08901 -0.41942 D11 -2.48754 -0.00148 0.00000 -0.09106 -0.09089 -2.57843 D12 1.79694 -0.00163 0.00000 -0.09332 -0.09310 1.70383 D13 1.21219 0.00060 0.00000 0.00004 -0.00017 1.21202 D14 -0.94494 0.00057 0.00000 -0.00169 -0.00206 -0.94700 D15 -2.94365 0.00042 0.00000 -0.00394 -0.00427 -2.94792 D16 3.08658 0.00007 0.00000 0.01150 0.01222 3.09881 D17 0.87442 0.00003 0.00000 0.00592 0.00547 0.87989 D18 -1.22894 0.00028 0.00000 0.00554 0.00586 -1.22308 D19 0.97803 0.00049 0.00000 0.01300 0.01430 0.99233 D20 -1.23414 0.00044 0.00000 0.00743 0.00754 -1.22659 D21 2.94569 0.00069 0.00000 0.00705 0.00793 2.95362 D22 -1.15813 0.00031 0.00000 0.02905 0.02823 -1.12990 D23 2.91289 0.00026 0.00000 0.02347 0.02147 2.93437 D24 0.80953 0.00051 0.00000 0.02310 0.02186 0.83140 D25 3.02609 -0.00063 0.00000 -0.02636 -0.02629 2.99980 D26 0.07227 -0.00062 0.00000 -0.02541 -0.02560 0.04666 D27 0.01670 -0.00028 0.00000 -0.00589 -0.00595 0.01075 D28 -2.93712 -0.00028 0.00000 -0.00494 -0.00526 -2.94238 D29 3.08618 -0.00041 0.00000 -0.06196 -0.06183 3.02435 D30 -0.64847 -0.00011 0.00000 -0.01157 -0.01145 -0.65993 D31 1.28037 -0.00078 0.00000 -0.05066 -0.05014 1.23024 D32 0.13386 -0.00040 0.00000 -0.06137 -0.06150 0.07236 D33 2.68240 -0.00010 0.00000 -0.01097 -0.01113 2.67127 D34 -1.67194 -0.00077 0.00000 -0.05006 -0.04981 -1.72175 D35 2.86865 -0.00034 0.00000 -0.00382 -0.00378 2.86487 D36 -1.39568 -0.00029 0.00000 -0.00344 -0.00337 -1.39905 D37 0.70916 -0.00034 0.00000 -0.00652 -0.00673 0.70243 D38 -0.83506 0.00015 0.00000 0.04368 0.04367 -0.79139 D39 1.18380 0.00019 0.00000 0.04407 0.04408 1.22787 D40 -2.99455 0.00014 0.00000 0.04099 0.04072 -2.95383 D41 1.03134 0.00070 0.00000 0.03892 0.03851 1.06985 D42 3.05020 0.00074 0.00000 0.03930 0.03892 3.08912 D43 -1.12815 0.00069 0.00000 0.03623 0.03556 -1.09259 D44 1.14234 0.00069 0.00000 0.01913 0.01896 1.16130 D45 -1.10560 0.00100 0.00000 0.02293 0.02288 -1.08272 D46 -3.04919 0.00092 0.00000 0.02268 0.02259 -3.02660 D47 -0.97098 0.00023 0.00000 0.01306 0.01287 -0.95811 D48 3.06427 0.00054 0.00000 0.01686 0.01679 3.08106 D49 1.12068 0.00046 0.00000 0.01661 0.01650 1.13718 D50 -3.02953 0.00016 0.00000 0.00502 0.00469 -3.02484 D51 1.00572 0.00047 0.00000 0.00882 0.00861 1.01433 D52 -0.93788 0.00040 0.00000 0.00857 0.00833 -0.92955 D53 -0.22020 0.00062 0.00000 0.05224 0.05215 -0.16805 D54 1.93454 0.00051 0.00000 0.05756 0.05763 1.99217 D55 -2.33482 0.00053 0.00000 0.05824 0.05827 -2.27656 D56 -2.38750 0.00063 0.00000 0.05227 0.05211 -2.33539 D57 -0.23276 0.00052 0.00000 0.05760 0.05759 -0.17517 D58 1.78107 0.00054 0.00000 0.05827 0.05822 1.83929 D59 1.85858 0.00056 0.00000 0.05010 0.04992 1.90850 D60 -2.26986 0.00045 0.00000 0.05542 0.05540 -2.21447 D61 -0.25604 0.00047 0.00000 0.05610 0.05603 -0.20000 D62 0.07096 -0.00023 0.00000 -0.01850 -0.01905 0.05191 D63 1.54884 0.00150 0.00000 0.09583 0.09517 1.64401 D64 -1.84242 -0.00014 0.00000 0.00032 -0.00001 -1.84243 D65 -1.86150 -0.00008 0.00000 0.00842 0.00833 -1.85318 D66 -0.38363 0.00164 0.00000 0.12275 0.12255 -0.26107 D67 2.50830 0.00001 0.00000 0.02724 0.02737 2.53567 D68 1.94776 -0.00034 0.00000 -0.03321 -0.03342 1.91434 D69 -2.85755 0.00139 0.00000 0.08112 0.08081 -2.77674 D70 0.03438 -0.00025 0.00000 -0.01439 -0.01438 0.02000 D71 -1.18223 -0.00007 0.00000 0.00730 0.00700 -1.17523 D72 1.95979 -0.00006 0.00000 0.00554 0.00512 1.96491 D73 0.58746 0.00007 0.00000 -0.02589 -0.02606 0.56139 D74 -2.55371 0.00008 0.00000 -0.02765 -0.02795 -2.58165 D75 3.10654 0.00008 0.00000 0.01086 0.01111 3.11765 D76 -0.03463 0.00009 0.00000 0.00910 0.00923 -0.02540 D77 1.19852 0.00032 0.00000 0.01102 0.01147 1.20999 D78 -1.94886 0.00028 0.00000 0.00880 0.00934 -1.93952 D79 3.12374 0.00038 0.00000 0.01753 0.01727 3.14101 D80 -0.02363 0.00034 0.00000 0.01531 0.01513 -0.00850 D81 -0.24895 -0.00109 0.00000 -0.06953 -0.06950 -0.31845 D82 2.88686 -0.00113 0.00000 -0.07175 -0.07164 2.81522 D83 0.02013 0.00012 0.00000 0.00017 0.00000 0.02013 D84 -3.12112 0.00013 0.00000 -0.00125 -0.00151 -3.12263 D85 0.00142 -0.00029 0.00000 -0.00929 -0.00907 -0.00765 D86 3.13854 -0.00032 0.00000 -0.01103 -0.01076 3.12778 Item Value Threshold Converged? Maximum Force 0.005818 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.264774 0.001800 NO RMS Displacement 0.041640 0.001200 NO Predicted change in Energy=-3.199756D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532272 -1.360378 0.220275 2 1 0 -1.422024 -2.450029 0.105339 3 6 0 -2.400810 -0.657236 -0.598352 4 1 0 -3.044458 -1.186161 -1.316876 5 6 0 -2.316052 0.739217 -0.631994 6 1 0 -2.896520 1.315502 -1.365904 7 6 0 -1.308791 1.345616 0.129891 8 1 0 -1.131480 2.432194 0.049563 9 6 0 -0.991837 0.754288 1.466001 10 1 0 -0.003002 1.135183 1.838474 11 1 0 -1.775436 1.130723 2.181491 12 6 0 -0.996371 -0.766901 1.472083 13 1 0 0.041162 -1.153487 1.669937 14 1 0 -1.623236 -1.138705 2.330970 15 6 0 0.204250 0.698173 -1.060983 16 1 0 -0.113339 1.308144 -1.915309 17 6 0 0.242887 -0.707943 -1.061305 18 1 0 -0.222918 -1.389663 -1.770245 19 6 0 1.373144 1.154039 -0.241659 20 6 0 1.395871 -1.124016 -0.235538 21 8 0 1.823501 2.245516 0.066212 22 8 0 1.886280 -2.191227 0.098406 23 8 0 2.055055 0.029964 0.250521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101228 0.000000 3 C 1.385250 2.160396 0.000000 4 H 2.163305 2.500469 1.100146 0.000000 5 C 2.397701 3.393263 1.399427 2.169498 0.000000 6 H 3.396685 4.303245 2.174065 2.506513 1.098942 7 C 2.716711 3.797413 2.394631 3.393460 1.400987 8 H 3.817509 4.891178 3.402288 4.314989 2.175753 9 C 2.513110 3.507722 2.870394 3.965224 2.480999 10 H 3.344408 4.227425 3.860100 4.959368 3.407375 11 H 3.179793 4.154166 3.363840 4.383713 2.891581 12 C 1.485405 2.209545 2.504232 3.485503 2.904666 13 H 2.149423 2.503977 3.369663 4.294551 3.799694 14 H 2.124252 2.591040 3.068772 3.915214 3.575715 15 C 2.982408 3.730449 2.972793 3.764346 2.556880 16 H 3.700689 4.463131 3.290838 3.895015 2.611995 17 C 2.284580 2.677284 2.684405 3.331763 2.970984 18 H 2.382736 2.465775 2.579341 2.864969 3.195146 19 C 3.870029 4.574132 4.201271 5.113496 3.732908 20 C 2.972820 3.132897 3.842435 4.570523 4.172192 21 O 4.928227 5.708161 5.168405 6.114439 4.460081 22 O 3.520179 3.318419 4.606272 5.227366 5.174995 23 O 3.847451 4.273350 4.587762 5.471812 4.515357 6 7 8 9 10 6 H 0.000000 7 C 2.181558 0.000000 8 H 2.523077 1.103876 0.000000 9 C 3.458680 1.495098 2.200264 0.000000 10 H 4.321227 2.160700 2.481109 1.123215 0.000000 11 H 3.724914 2.114946 2.579462 1.125903 1.805327 12 C 4.000142 2.522263 3.503716 1.521208 2.176913 13 H 4.893078 3.231042 4.105826 2.179056 2.295292 14 H 4.616412 3.333987 4.265906 2.174915 2.835185 15 C 3.176295 2.031417 2.454448 2.796323 2.939520 16 H 2.836899 2.369252 2.482100 3.537199 3.759385 17 C 3.747397 2.836152 3.603244 3.170164 3.444748 18 H 3.824861 3.503054 4.329408 3.957405 4.409769 19 C 4.418148 2.714319 2.826947 2.944324 2.494211 20 C 5.064938 3.680736 4.372118 3.482013 3.370809 21 O 5.019411 3.259621 2.960918 3.479841 2.776664 22 O 6.108726 4.766417 5.521347 4.339347 4.202645 23 O 5.365029 3.613994 3.995635 3.359403 2.824659 11 12 13 14 15 11 H 0.000000 12 C 2.170525 0.000000 13 H 2.962994 1.124753 0.000000 14 H 2.279432 1.126447 1.790922 0.000000 15 C 3.823597 3.162966 3.303508 4.268391 0.000000 16 H 4.424683 4.069396 4.351723 5.128132 1.096723 17 C 4.239109 2.820867 2.774687 3.895574 1.406646 18 H 4.937497 3.390981 3.458377 4.340948 2.246015 19 C 3.973130 3.498789 3.279185 4.566551 1.498472 20 C 4.580728 2.960798 2.338149 3.962598 2.328453 21 O 4.320823 4.359221 4.159553 5.334985 2.507352 22 O 5.364957 3.496480 2.636489 4.290553 3.538649 23 O 4.428654 3.382071 2.733324 4.384504 2.364746 16 17 18 19 20 16 H 0.000000 17 C 2.218294 0.000000 18 H 2.703926 1.088261 0.000000 19 C 2.243766 2.327290 3.369630 0.000000 20 C 3.318848 1.477965 2.246413 2.278177 0.000000 21 O 2.925140 3.534481 4.557953 1.220216 3.409936 22 O 4.505455 2.499160 2.929688 3.401435 1.221048 23 O 3.320617 2.355705 3.359761 1.403848 1.415078 21 22 23 21 O 0.000000 22 O 4.437304 0.000000 23 O 2.235231 2.232781 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 -1.522995 -1.342134 0.142351 2 1 0 -1.435903 -2.430719 0.000576 3 6 0 -2.362609 -0.598110 -0.670295 4 1 0 -3.007077 -1.093217 -1.411815 5 6 0 -2.245489 0.796401 -0.666130 6 1 0 -2.801336 1.404768 -1.393176 7 6 0 -1.236442 1.359373 0.126114 8 1 0 -1.033162 2.443253 0.076867 9 6 0 -0.953581 0.726540 1.450814 10 1 0 0.037867 1.074627 1.847648 11 1 0 -1.739256 1.102466 2.164293 12 6 0 -0.992933 -0.793784 1.417018 13 1 0 0.032351 -1.209336 1.619944 14 1 0 -1.641210 -1.172987 2.256556 15 6 0 0.279497 0.707942 -1.058886 16 1 0 -0.010955 1.346981 -1.901541 17 6 0 0.286026 -0.698214 -1.095436 18 1 0 -0.184301 -1.350402 -1.828755 19 6 0 1.445800 1.115235 -0.210789 20 6 0 1.416422 -1.162132 -0.263951 21 8 0 1.916185 2.187647 0.132139 22 8 0 1.877165 -2.248709 0.049135 23 8 0 2.094250 -0.036705 0.261794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2261530 0.8773934 0.6719860 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 470.6305136496 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999690 0.011531 -0.000961 -0.022032 Ang= 2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.479930181668E-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 0.008512992 0.000643762 -0.001116491 2 1 -0.000017527 -0.000511599 0.001088906 3 6 -0.005233462 0.004943442 -0.001398461 4 1 -0.000363243 0.000007422 0.000215565 5 6 -0.001129615 -0.005029334 -0.001770702 6 1 -0.000136402 0.000168176 0.000210970 7 6 -0.001961949 0.001286535 0.002682926 8 1 0.000127320 0.000468105 -0.000622562 9 6 0.000497912 -0.000130979 0.000072044 10 1 0.000222283 -0.000059249 -0.000586300 11 1 0.000454950 -0.000116328 0.000582387 12 6 -0.001226916 -0.000675674 0.002310345 13 1 -0.000156701 -0.000373763 0.000594491 14 1 -0.000940499 0.000814128 -0.000426619 15 6 0.003885309 0.006962655 -0.002057345 16 1 -0.000379652 0.000475460 0.000022132 17 6 -0.007226857 -0.008305533 0.004596238 18 1 0.003037283 0.000386797 -0.004214898 19 6 0.000104252 -0.000088573 -0.000291799 20 6 0.002064075 -0.000626463 -0.000118112 21 8 0.000170029 0.000182503 0.000104635 22 8 -0.000266322 0.000044059 0.000000395 23 8 -0.000037259 -0.000465552 0.000122257 ------------------------------------------------------------------- Cartesian Forces: Max 0.008512992 RMS 0.002485431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005916934 RMS 0.000903026 Search for a saddle point. Step number 38 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02742 0.00161 0.00470 0.00677 0.00912 Eigenvalues --- 0.01102 0.01204 0.01516 0.02139 0.02397 Eigenvalues --- 0.02596 0.02923 0.03073 0.03256 0.03488 Eigenvalues --- 0.03627 0.03716 0.03955 0.04079 0.04206 Eigenvalues --- 0.04298 0.04523 0.04828 0.06044 0.06151 Eigenvalues --- 0.07025 0.07247 0.07614 0.08512 0.08705 Eigenvalues --- 0.09279 0.09719 0.10129 0.12619 0.14288 Eigenvalues --- 0.15204 0.16228 0.17878 0.18307 0.23899 Eigenvalues --- 0.29711 0.31194 0.31443 0.31988 0.32238 Eigenvalues --- 0.32399 0.33155 0.34108 0.34696 0.35572 Eigenvalues --- 0.36063 0.36196 0.36487 0.37982 0.41186 Eigenvalues --- 0.42317 0.43049 0.45536 0.56230 0.60484 Eigenvalues --- 0.72724 1.18923 1.19919 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D67 D73 1 0.45288 0.40181 0.19547 0.18777 -0.17388 D74 D69 D23 D32 D82 1 -0.17293 -0.14378 -0.12501 -0.12419 0.12035 RFO step: Lambda0=1.904753084D-04 Lambda=-4.39098311D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.03650957 RMS(Int)= 0.00199118 Iteration 2 RMS(Cart)= 0.00159696 RMS(Int)= 0.00085025 Iteration 3 RMS(Cart)= 0.00000571 RMS(Int)= 0.00085023 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08102 0.00039 0.00000 -0.00110 -0.00110 2.07992 R2 2.61774 0.00518 0.00000 0.02233 0.02250 2.64024 R3 2.80701 0.00065 0.00000 -0.00047 -0.00033 2.80668 R4 4.31723 -0.00073 0.00000 -0.15016 -0.15044 4.16679 R5 2.07897 0.00007 0.00000 -0.00111 -0.00111 2.07787 R6 2.64453 -0.00291 0.00000 -0.01107 -0.01032 2.63421 R7 2.07670 0.00002 0.00000 0.00094 0.00094 2.07764 R8 2.64748 0.00267 0.00000 -0.00958 -0.00905 2.63843 R9 2.08602 0.00053 0.00000 -0.00393 -0.00393 2.08210 R10 2.82533 0.00079 0.00000 -0.00900 -0.00915 2.81618 R11 3.83882 0.00220 0.00000 0.17624 0.17608 4.01490 R12 2.12257 -0.00002 0.00000 0.00089 0.00089 2.12346 R13 2.12765 0.00001 0.00000 0.00056 0.00056 2.12821 R14 2.87467 -0.00021 0.00000 -0.00297 -0.00301 2.87166 R15 2.12548 0.00009 0.00000 -0.00100 -0.00100 2.12448 R16 2.12868 -0.00007 0.00000 0.00011 0.00011 2.12878 R17 2.07251 0.00036 0.00000 -0.00926 -0.00926 2.06325 R18 2.65818 0.00592 0.00000 0.02084 0.02079 2.67897 R19 2.83170 0.00011 0.00000 -0.01602 -0.01589 2.81581 R20 2.05652 0.00120 0.00000 0.00548 0.00548 2.06200 R21 2.79295 0.00094 0.00000 0.01485 0.01509 2.80804 R22 2.30587 0.00025 0.00000 0.00031 0.00031 2.30618 R23 2.65289 0.00127 0.00000 0.00697 0.00641 2.65930 R24 2.30745 -0.00015 0.00000 -0.00134 -0.00134 2.30611 R25 2.67411 0.00048 0.00000 -0.00753 -0.00803 2.66608 A1 2.09826 0.00041 0.00000 0.01437 0.01434 2.11261 A2 2.03440 -0.00027 0.00000 -0.01391 -0.01399 2.02041 A3 1.71756 -0.00052 0.00000 -0.03183 -0.03206 1.68551 A4 2.11932 -0.00049 0.00000 -0.02062 -0.02398 2.09534 A5 1.58151 0.00071 0.00000 0.04996 0.05070 1.63221 A6 1.64920 0.00113 0.00000 0.05578 0.05674 1.70594 A7 2.10453 0.00013 0.00000 -0.00069 -0.00076 2.10377 A8 2.07458 -0.00021 0.00000 -0.00890 -0.00899 2.06560 A9 2.09381 0.00009 0.00000 0.00697 0.00701 2.10082 A10 2.10290 0.00000 0.00000 0.00363 0.00346 2.10636 A11 2.05148 0.00026 0.00000 0.00157 0.00187 2.05336 A12 2.11293 -0.00018 0.00000 -0.00230 -0.00250 2.11042 A13 2.09667 0.00016 0.00000 0.00922 0.00796 2.10463 A14 2.05694 -0.00017 0.00000 0.01998 0.01814 2.07508 A15 1.64962 0.00040 0.00000 -0.02303 -0.02258 1.62704 A16 2.00456 0.00002 0.00000 0.01652 0.01515 2.01971 A17 1.72280 -0.00031 0.00000 -0.03029 -0.03034 1.69246 A18 1.81310 -0.00012 0.00000 -0.03466 -0.03394 1.77915 A19 1.92715 -0.00011 0.00000 0.00022 0.00045 1.92760 A20 1.86307 -0.00012 0.00000 0.00482 0.00503 1.86810 A21 1.98062 0.00059 0.00000 0.00175 0.00101 1.98163 A22 1.86356 0.00009 0.00000 -0.00280 -0.00292 1.86064 A23 1.91814 -0.00015 0.00000 -0.00258 -0.00235 1.91579 A24 1.90680 -0.00032 0.00000 -0.00150 -0.00132 1.90549 A25 1.97930 -0.00033 0.00000 -0.00059 -0.00101 1.97829 A26 1.92167 -0.00015 0.00000 0.00700 0.00714 1.92881 A27 1.88590 0.00041 0.00000 -0.00741 -0.00733 1.87857 A28 1.91948 0.00037 0.00000 -0.00034 -0.00031 1.91916 A29 1.91216 -0.00038 0.00000 -0.00637 -0.00620 1.90596 A30 1.83980 0.00011 0.00000 0.00812 0.00808 1.84788 A31 1.63455 0.00007 0.00000 -0.03152 -0.03085 1.60370 A32 1.91685 -0.00079 0.00000 -0.02018 -0.02086 1.89599 A33 1.73504 0.00080 0.00000 -0.02857 -0.02832 1.70672 A34 2.16971 0.00029 0.00000 0.01684 0.01512 2.18482 A35 2.07443 0.00034 0.00000 0.02775 0.02615 2.10058 A36 1.85751 -0.00061 0.00000 0.00678 0.00661 1.86412 A37 1.83797 -0.00055 0.00000 0.01072 0.01041 1.84837 A38 1.42423 0.00182 0.00000 0.12344 0.12506 1.54929 A39 1.78477 0.00026 0.00000 -0.01246 -0.01235 1.77242 A40 2.23266 -0.00024 0.00000 -0.02682 -0.03265 2.20001 A41 1.87833 -0.00038 0.00000 -0.01249 -0.01295 1.86538 A42 2.11944 0.00006 0.00000 -0.00704 -0.01128 2.10816 A43 2.34337 0.00012 0.00000 0.00715 0.00698 2.35035 A44 1.90393 -0.00001 0.00000 0.00033 0.00067 1.90460 A45 2.03588 -0.00011 0.00000 -0.00749 -0.00766 2.02822 A46 2.36338 -0.00003 0.00000 -0.00761 -0.00788 2.35550 A47 1.90259 -0.00033 0.00000 0.00236 0.00284 1.90543 A48 2.01719 0.00036 0.00000 0.00518 0.00491 2.02210 A49 1.88207 0.00134 0.00000 0.00335 0.00296 1.88503 D1 0.08210 -0.00048 0.00000 -0.02643 -0.02710 0.05500 D2 -2.90597 -0.00051 0.00000 -0.00764 -0.00870 -2.91468 D3 -2.78459 0.00112 0.00000 0.06261 0.06241 -2.72217 D4 0.51052 0.00108 0.00000 0.08140 0.08081 0.59133 D5 1.82931 -0.00061 0.00000 -0.03214 -0.03181 1.79749 D6 -1.15877 -0.00065 0.00000 -0.01336 -0.01342 -1.17219 D7 2.98752 0.00044 0.00000 -0.02343 -0.02407 2.96345 D8 0.82850 0.00032 0.00000 -0.02791 -0.02839 0.80011 D9 -1.17242 0.00004 0.00000 -0.03715 -0.03768 -1.21010 D10 -0.41942 -0.00099 0.00000 -0.10505 -0.10464 -0.52405 D11 -2.57843 -0.00112 0.00000 -0.10953 -0.10896 -2.68740 D12 1.70383 -0.00140 0.00000 -0.11878 -0.11825 1.58558 D13 1.21202 0.00048 0.00000 -0.01419 -0.01447 1.19755 D14 -0.94700 0.00036 0.00000 -0.01867 -0.01880 -0.96580 D15 -2.94792 0.00008 0.00000 -0.02791 -0.02808 -2.97600 D16 3.09881 0.00062 0.00000 0.00772 0.00830 3.10711 D17 0.87989 0.00046 0.00000 0.00671 0.00548 0.88536 D18 -1.22308 0.00010 0.00000 -0.00702 -0.00708 -1.23016 D19 0.99233 0.00013 0.00000 -0.01260 -0.01128 0.98105 D20 -1.22659 -0.00003 0.00000 -0.01360 -0.01410 -1.24069 D21 2.95362 -0.00038 0.00000 -0.02734 -0.02665 2.92697 D22 -1.12990 0.00048 0.00000 -0.00021 -0.00056 -1.13045 D23 2.93437 0.00033 0.00000 -0.00121 -0.00338 2.93099 D24 0.83140 -0.00003 0.00000 -0.01495 -0.01593 0.81546 D25 2.99980 -0.00010 0.00000 -0.02870 -0.02848 2.97132 D26 0.04666 -0.00054 0.00000 -0.04546 -0.04565 0.00102 D27 0.01075 -0.00014 0.00000 -0.00935 -0.00942 0.00134 D28 -2.94238 -0.00057 0.00000 -0.02611 -0.02659 -2.96897 D29 3.02435 0.00018 0.00000 -0.06536 -0.06504 2.95931 D30 -0.65993 0.00021 0.00000 0.03088 0.03125 -0.62868 D31 1.23024 0.00026 0.00000 -0.01760 -0.01710 1.21313 D32 0.07236 -0.00028 0.00000 -0.08290 -0.08294 -0.01057 D33 2.67127 -0.00025 0.00000 0.01334 0.01335 2.68463 D34 -1.72175 -0.00020 0.00000 -0.03514 -0.03500 -1.75675 D35 2.86487 0.00010 0.00000 -0.05950 -0.05979 2.80508 D36 -1.39905 0.00008 0.00000 -0.06002 -0.06020 -1.45925 D37 0.70243 -0.00005 0.00000 -0.05756 -0.05779 0.64464 D38 -0.79139 0.00017 0.00000 0.02944 0.02966 -0.76173 D39 1.22787 0.00015 0.00000 0.02892 0.02925 1.25712 D40 -2.95383 0.00003 0.00000 0.03139 0.03166 -2.92217 D41 1.06985 -0.00025 0.00000 -0.01880 -0.01889 1.05096 D42 3.08912 -0.00026 0.00000 -0.01932 -0.01931 3.06981 D43 -1.09259 -0.00039 0.00000 -0.01686 -0.01689 -1.10949 D44 1.16130 0.00044 0.00000 -0.01188 -0.01187 1.14943 D45 -1.08272 0.00037 0.00000 -0.00724 -0.00670 -1.08942 D46 -3.02660 0.00094 0.00000 0.00459 0.00445 -3.02215 D47 -0.95811 0.00024 0.00000 -0.01048 -0.01048 -0.96859 D48 3.08106 0.00017 0.00000 -0.00584 -0.00532 3.07574 D49 1.13718 0.00074 0.00000 0.00599 0.00583 1.14301 D50 -3.02484 0.00036 0.00000 -0.00655 -0.00695 -3.03179 D51 1.01433 0.00029 0.00000 -0.00191 -0.00178 1.01255 D52 -0.92955 0.00086 0.00000 0.00992 0.00937 -0.92018 D53 -0.16805 0.00060 0.00000 0.09316 0.09322 -0.07483 D54 1.99217 0.00045 0.00000 0.10165 0.10160 2.09377 D55 -2.27656 0.00057 0.00000 0.10761 0.10762 -2.16894 D56 -2.33539 0.00043 0.00000 0.09359 0.09370 -2.24169 D57 -0.17517 0.00028 0.00000 0.10208 0.10208 -0.07309 D58 1.83929 0.00040 0.00000 0.10804 0.10810 1.94739 D59 1.90850 0.00060 0.00000 0.09934 0.09933 2.00783 D60 -2.21447 0.00045 0.00000 0.10783 0.10771 -2.10676 D61 -0.20000 0.00057 0.00000 0.11379 0.11373 -0.08628 D62 0.05191 -0.00068 0.00000 0.00516 0.00481 0.05672 D63 1.64401 0.00118 0.00000 0.16633 0.16424 1.80825 D64 -1.84243 -0.00059 0.00000 0.01949 0.01941 -1.82302 D65 -1.85318 -0.00029 0.00000 0.05470 0.05515 -1.79803 D66 -0.26107 0.00157 0.00000 0.21586 0.21457 -0.04650 D67 2.53567 -0.00020 0.00000 0.06903 0.06974 2.60541 D68 1.91434 -0.00038 0.00000 -0.03270 -0.03288 1.88146 D69 -2.77674 0.00148 0.00000 0.12847 0.12654 -2.65020 D70 0.02000 -0.00029 0.00000 -0.01836 -0.01829 0.00171 D71 -1.17523 -0.00047 0.00000 -0.01489 -0.01498 -1.19021 D72 1.96491 -0.00052 0.00000 -0.01888 -0.01932 1.94559 D73 0.56139 0.00017 0.00000 -0.06133 -0.06195 0.49944 D74 -2.58165 0.00012 0.00000 -0.06532 -0.06629 -2.64794 D75 3.11765 0.00026 0.00000 0.01629 0.01672 3.13437 D76 -0.02540 0.00021 0.00000 0.01230 0.01238 -0.01302 D77 1.20999 0.00087 0.00000 0.02875 0.02911 1.23910 D78 -1.93952 0.00092 0.00000 0.01656 0.01665 -1.92287 D79 3.14101 0.00024 0.00000 0.03097 0.03106 -3.11112 D80 -0.00850 0.00029 0.00000 0.01878 0.01859 0.01010 D81 -0.31845 -0.00146 0.00000 -0.10899 -0.10963 -0.42809 D82 2.81522 -0.00141 0.00000 -0.12118 -0.12210 2.69313 D83 0.02013 0.00000 0.00000 -0.00069 -0.00078 0.01935 D84 -3.12263 -0.00004 0.00000 -0.00387 -0.00421 -3.12684 D85 -0.00765 -0.00015 0.00000 -0.01068 -0.01064 -0.01829 D86 3.12778 -0.00012 0.00000 -0.02024 -0.02050 3.10728 Item Value Threshold Converged? Maximum Force 0.005917 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.166869 0.001800 NO RMS Displacement 0.036614 0.001200 NO Predicted change in Energy=-2.894929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476473 -1.338498 0.187559 2 1 0 -1.340865 -2.424935 0.074941 3 6 0 -2.402041 -0.643034 -0.594553 4 1 0 -3.049890 -1.179382 -1.302829 5 6 0 -2.341419 0.749522 -0.610483 6 1 0 -2.939542 1.328987 -1.328283 7 6 0 -1.352458 1.363847 0.160189 8 1 0 -1.147674 2.441251 0.054249 9 6 0 -0.984643 0.761598 1.472772 10 1 0 0.023386 1.130474 1.805160 11 1 0 -1.730175 1.137318 2.228647 12 6 0 -1.000233 -0.757934 1.468985 13 1 0 0.020726 -1.152837 1.725065 14 1 0 -1.685596 -1.123493 2.284862 15 6 0 0.219433 0.678064 -1.093906 16 1 0 -0.133377 1.285974 -1.929401 17 6 0 0.236443 -0.739187 -1.064894 18 1 0 -0.134615 -1.402012 -1.848231 19 6 0 1.362037 1.139876 -0.256363 20 6 0 1.384341 -1.139479 -0.210407 21 8 0 1.811695 2.230865 0.054891 22 8 0 1.874650 -2.203179 0.132180 23 8 0 2.029891 0.019008 0.270847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100645 0.000000 3 C 1.397156 2.179333 0.000000 4 H 2.173065 2.523969 1.099560 0.000000 5 C 2.396837 3.398249 1.393966 2.168397 0.000000 6 H 3.399091 4.314712 2.171666 2.510924 1.099440 7 C 2.705327 3.789759 2.387222 3.389647 1.396199 8 H 3.796364 4.870064 3.392226 4.309185 2.174590 9 C 2.510791 3.497831 2.873298 3.966939 2.486149 10 H 3.310896 4.182795 3.845341 4.943689 3.401875 11 H 3.218706 4.180868 3.404631 4.424937 2.929959 12 C 1.485232 2.199610 2.497290 3.472991 2.897480 13 H 2.154066 2.488990 3.392687 4.312485 3.827986 14 H 2.118641 2.587729 3.005855 3.838743 3.510173 15 C 2.929978 3.664606 2.977714 3.765930 2.607061 16 H 3.629501 4.387056 3.263392 3.869964 2.627313 17 C 2.204970 2.574659 2.681802 3.324209 3.011331 18 H 2.439069 2.489980 2.699811 2.974199 3.321311 19 C 3.794278 4.485903 4.178687 5.093049 3.740770 20 C 2.895210 3.026643 3.838061 4.566988 4.196388 21 O 4.854894 5.622767 5.141657 6.091649 4.459310 22 O 3.461324 3.223660 4.610019 5.230535 5.200502 23 O 3.760898 4.168121 4.563906 5.451309 4.518710 6 7 8 9 10 6 H 0.000000 7 C 2.176143 0.000000 8 H 2.521769 1.101798 0.000000 9 C 3.462581 1.490257 2.204545 0.000000 10 H 4.317038 2.157161 2.480969 1.123688 0.000000 11 H 3.761789 2.114829 2.601452 1.126201 1.803986 12 C 3.992602 2.517730 3.501143 1.519617 2.174142 13 H 4.923979 3.266216 4.132100 2.177035 2.284717 14 H 4.543332 3.288173 4.239387 2.168962 2.868990 15 C 3.233846 2.124593 2.509197 2.836303 2.940696 16 H 2.870149 2.420456 2.509647 3.546041 3.741083 17 C 3.799157 2.906576 3.644646 3.191106 3.431943 18 H 3.949218 3.628618 4.406403 4.053741 4.448114 19 C 4.437156 2.755388 2.844065 2.939373 2.458038 20 C 5.102836 3.727472 4.393491 3.472646 3.326769 21 O 5.029990 3.282480 2.966837 3.462461 2.733560 22 O 6.146998 4.810268 5.541772 4.331587 4.164046 23 O 5.382242 3.641583 4.001386 3.329187 2.759626 11 12 13 14 15 11 H 0.000000 12 C 2.168382 0.000000 13 H 2.926441 1.124224 0.000000 14 H 2.261949 1.126504 1.796042 0.000000 15 C 3.879593 3.180894 3.367236 4.276776 0.000000 16 H 4.456593 4.059313 4.396210 5.096560 1.091825 17 C 4.270394 2.819621 2.828694 3.881081 1.417650 18 H 5.061120 3.488274 3.585339 4.423299 2.240775 19 C 3.966996 3.486951 3.313866 4.568231 1.490064 20 C 4.564317 2.941449 2.367631 3.956151 2.332604 21 O 4.297197 4.340451 4.176899 5.334373 2.503242 22 O 5.343112 3.484355 2.660364 4.298268 3.541833 23 O 4.384255 3.349750 2.743121 4.377946 2.361072 16 17 18 19 20 16 H 0.000000 17 C 2.232804 0.000000 18 H 2.689212 1.091164 0.000000 19 C 2.248702 2.334858 3.351896 0.000000 20 C 3.337848 1.485951 2.249137 2.279928 0.000000 21 O 2.934883 3.543521 4.539580 1.220380 3.407672 22 O 4.522883 2.501995 2.932752 3.404373 1.220338 23 O 3.335569 2.361254 3.345874 1.407240 1.410827 21 22 23 21 O 0.000000 22 O 4.435164 0.000000 23 O 2.233060 2.231915 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 -1.414398 -1.367731 0.111425 2 1 0 -1.264439 -2.449381 -0.026286 3 6 0 -2.337667 -0.663644 -0.665671 4 1 0 -2.969645 -1.189549 -1.395781 5 6 0 -2.293345 0.729481 -0.646189 6 1 0 -2.888702 1.319777 -1.357435 7 6 0 -1.322064 1.335702 0.152860 8 1 0 -1.128672 2.417704 0.076500 9 6 0 -0.964613 0.705115 1.454956 10 1 0 0.034468 1.077153 1.810061 11 1 0 -1.724524 1.053217 2.209734 12 6 0 -0.962142 -0.813927 1.413223 13 1 0 0.059931 -1.203322 1.673258 14 1 0 -1.653907 -1.207630 2.210388 15 6 0 0.274372 0.699622 -1.096416 16 1 0 -0.074484 1.324118 -1.921271 17 6 0 0.307788 -0.717622 -1.102380 18 1 0 -0.044946 -1.364893 -1.906903 19 6 0 1.400191 1.153487 -0.232224 20 6 0 1.448892 -1.125897 -0.242588 21 8 0 1.832712 2.241462 0.112105 22 8 0 1.947177 -2.192109 0.080105 23 8 0 2.074216 0.027559 0.276010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234764 0.8800209 0.6747459 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 470.6614544948 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.002486 -0.000126 -0.016356 Ang= 1.90 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) = -0.498820544328E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003575386 0.001734403 -0.005215540 2 1 -0.001418852 -0.000858253 -0.000383302 3 6 0.001346572 -0.003193713 -0.000168382 4 1 -0.000178366 -0.000146635 0.000194111 5 6 -0.001795021 -0.002019271 -0.001464253 6 1 -0.000073513 -0.000092236 0.000098994 7 6 0.002661296 0.001877040 -0.000015303 8 1 -0.000383132 0.000982745 0.000119931 9 6 0.000821454 0.001352633 0.001049465 10 1 0.000134674 0.000466665 -0.000333585 11 1 0.000322986 0.000166765 0.000299594 12 6 -0.000633744 -0.000448824 0.003082937 13 1 -0.000091025 -0.000462083 0.000165141 14 1 -0.000350216 0.000110798 -0.000071477 15 6 0.000805116 -0.004509235 0.002017059 16 1 -0.000364430 0.000794551 -0.000676630 17 6 -0.004461972 0.004922584 0.002897474 18 1 0.000136561 -0.000051503 -0.000147557 19 6 -0.000242307 -0.000515062 -0.000486711 20 6 -0.000165405 0.000282295 -0.002024415 21 8 0.000352353 0.000713265 0.000031087 22 8 -0.000166523 -0.000854965 0.000706147 23 8 0.000168109 -0.000251965 0.000325218 ------------------------------------------------------------------- Cartesian Forces: Max 0.005215540 RMS 0.001613353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003170261 RMS 0.000710006 Search for a saddle point. Step number 39 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02697 0.00317 0.00500 0.00668 0.00918 Eigenvalues --- 0.01105 0.01207 0.01528 0.02195 0.02445 Eigenvalues --- 0.02601 0.02916 0.03101 0.03292 0.03486 Eigenvalues --- 0.03627 0.03710 0.03945 0.04086 0.04163 Eigenvalues --- 0.04331 0.04513 0.04890 0.06018 0.06200 Eigenvalues --- 0.07025 0.07252 0.07616 0.08457 0.08662 Eigenvalues --- 0.09224 0.09766 0.10105 0.12537 0.14269 Eigenvalues --- 0.15230 0.16238 0.17859 0.18324 0.23981 Eigenvalues --- 0.29744 0.31237 0.31457 0.31984 0.32238 Eigenvalues --- 0.32400 0.33162 0.34109 0.34743 0.35584 Eigenvalues --- 0.36084 0.36204 0.36485 0.38005 0.41228 Eigenvalues --- 0.42386 0.43051 0.45551 0.56236 0.60521 Eigenvalues --- 0.72732 1.18923 1.19921 Eigenvectors required to have negative eigenvalues: R11 R4 D65 D67 D73 1 -0.42849 -0.42650 -0.18907 -0.17909 0.16762 D74 D69 D82 D81 A38 1 0.16497 0.16014 -0.14444 -0.14042 0.13405 RFO step: Lambda0=2.536091724D-04 Lambda=-1.28073770D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02721342 RMS(Int)= 0.00063091 Iteration 2 RMS(Cart)= 0.00065296 RMS(Int)= 0.00033780 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00033780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07992 0.00071 0.00000 0.00404 0.00404 2.08396 R2 2.64024 -0.00231 0.00000 -0.00054 -0.00052 2.63972 R3 2.80668 0.00303 0.00000 0.01040 0.01034 2.81702 R4 4.16679 -0.00313 0.00000 -0.15980 -0.15986 4.00693 R5 2.07787 0.00005 0.00000 -0.00048 -0.00048 2.07739 R6 2.63421 0.00033 0.00000 0.00737 0.00780 2.64201 R7 2.07764 -0.00007 0.00000 -0.00018 -0.00018 2.07746 R8 2.63843 0.00317 0.00000 -0.00738 -0.00699 2.63145 R9 2.08210 0.00088 0.00000 -0.00404 -0.00404 2.07806 R10 2.81618 0.00107 0.00000 -0.00264 -0.00270 2.81348 R11 4.01490 -0.00100 0.00000 0.15463 0.15451 4.16941 R12 2.12346 0.00018 0.00000 0.00117 0.00117 2.12463 R13 2.12821 0.00004 0.00000 0.00003 0.00003 2.12824 R14 2.87166 0.00195 0.00000 0.00745 0.00730 2.87896 R15 2.12448 0.00012 0.00000 -0.00037 -0.00037 2.12410 R16 2.12878 0.00013 0.00000 -0.00206 -0.00206 2.12672 R17 2.06325 0.00108 0.00000 -0.00204 -0.00204 2.06121 R18 2.67897 -0.00308 0.00000 -0.02718 -0.02727 2.65170 R19 2.81581 0.00000 0.00000 -0.01046 -0.01027 2.80554 R20 2.06200 0.00009 0.00000 0.00464 0.00464 2.06664 R21 2.80804 -0.00058 0.00000 0.01249 0.01241 2.82045 R22 2.30618 0.00078 0.00000 0.00004 0.00004 2.30622 R23 2.65930 0.00006 0.00000 0.00816 0.00809 2.66739 R24 2.30611 0.00088 0.00000 -0.00080 -0.00080 2.30531 R25 2.66608 -0.00010 0.00000 -0.00688 -0.00711 2.65897 A1 2.11261 -0.00131 0.00000 -0.02148 -0.02162 2.09098 A2 2.02041 0.00035 0.00000 0.00987 0.00888 2.02929 A3 1.68551 0.00075 0.00000 0.00457 0.00420 1.68971 A4 2.09534 0.00080 0.00000 -0.01092 -0.01222 2.08312 A5 1.63221 -0.00042 0.00000 0.01270 0.01283 1.64504 A6 1.70594 0.00011 0.00000 0.04684 0.04721 1.75315 A7 2.10377 -0.00017 0.00000 0.00524 0.00519 2.10896 A8 2.06560 0.00012 0.00000 -0.00563 -0.00556 2.06003 A9 2.10082 0.00006 0.00000 -0.00102 -0.00107 2.09975 A10 2.10636 -0.00013 0.00000 -0.00753 -0.00775 2.09861 A11 2.05336 0.00000 0.00000 0.00807 0.00851 2.06187 A12 2.11042 0.00010 0.00000 -0.00082 -0.00104 2.10938 A13 2.10463 0.00036 0.00000 0.01300 0.01188 2.11650 A14 2.07508 0.00005 0.00000 0.01005 0.00848 2.08355 A15 1.62704 -0.00106 0.00000 -0.04025 -0.03992 1.58712 A16 2.01971 -0.00035 0.00000 0.01108 0.01019 2.02991 A17 1.69246 0.00070 0.00000 -0.01108 -0.01084 1.68162 A18 1.77915 0.00029 0.00000 -0.02726 -0.02728 1.75187 A19 1.92760 -0.00016 0.00000 -0.00378 -0.00372 1.92388 A20 1.86810 0.00029 0.00000 -0.00106 -0.00096 1.86714 A21 1.98163 -0.00065 0.00000 0.00437 0.00407 1.98570 A22 1.86064 -0.00020 0.00000 -0.00317 -0.00322 1.85741 A23 1.91579 0.00060 0.00000 -0.00055 -0.00039 1.91540 A24 1.90549 0.00014 0.00000 0.00383 0.00385 1.90934 A25 1.97829 -0.00034 0.00000 -0.00199 -0.00231 1.97598 A26 1.92881 -0.00015 0.00000 -0.00729 -0.00719 1.92162 A27 1.87857 0.00016 0.00000 0.00345 0.00352 1.88210 A28 1.91916 0.00014 0.00000 -0.00100 -0.00084 1.91832 A29 1.90596 0.00028 0.00000 0.00265 0.00264 1.90860 A30 1.84788 -0.00006 0.00000 0.00492 0.00488 1.85276 A31 1.60370 0.00003 0.00000 -0.03927 -0.03873 1.56497 A32 1.89599 0.00001 0.00000 -0.02403 -0.02415 1.87184 A33 1.70672 -0.00008 0.00000 -0.01331 -0.01301 1.69372 A34 2.18482 -0.00039 0.00000 0.02206 0.02052 2.20534 A35 2.10058 -0.00013 0.00000 0.01085 0.00937 2.10995 A36 1.86412 0.00053 0.00000 0.00983 0.00929 1.87341 A37 1.84837 0.00133 0.00000 0.03397 0.03365 1.88203 A38 1.54929 -0.00073 0.00000 -0.00410 -0.00423 1.54506 A39 1.77242 -0.00033 0.00000 -0.00498 -0.00513 1.76729 A40 2.20001 0.00003 0.00000 0.00889 0.00842 2.20842 A41 1.86538 0.00023 0.00000 -0.00150 -0.00127 1.86412 A42 2.10816 -0.00040 0.00000 -0.02023 -0.02030 2.08786 A43 2.35035 0.00007 0.00000 0.00714 0.00698 2.35734 A44 1.90460 -0.00026 0.00000 -0.00295 -0.00267 1.90193 A45 2.02822 0.00019 0.00000 -0.00415 -0.00430 2.02391 A46 2.35550 -0.00029 0.00000 -0.00566 -0.00561 2.34989 A47 1.90543 0.00023 0.00000 -0.00215 -0.00230 1.90314 A48 2.02210 0.00007 0.00000 0.00796 0.00802 2.03012 A49 1.88503 -0.00074 0.00000 -0.00337 -0.00353 1.88150 D1 0.05500 -0.00014 0.00000 -0.05100 -0.05050 0.00450 D2 -2.91468 -0.00024 0.00000 -0.04165 -0.04113 -2.95581 D3 -2.72217 0.00028 0.00000 0.01916 0.01892 -2.70326 D4 0.59133 0.00018 0.00000 0.02851 0.02829 0.61962 D5 1.79749 0.00026 0.00000 -0.04130 -0.04152 1.75598 D6 -1.17219 0.00017 0.00000 -0.03195 -0.03215 -1.20434 D7 2.96345 0.00013 0.00000 0.00969 0.01017 2.97363 D8 0.80011 0.00031 0.00000 0.01811 0.01846 0.81857 D9 -1.21010 0.00037 0.00000 0.01416 0.01448 -1.19561 D10 -0.52405 -0.00062 0.00000 -0.06298 -0.06283 -0.58688 D11 -2.68740 -0.00044 0.00000 -0.05455 -0.05454 -2.74193 D12 1.58558 -0.00038 0.00000 -0.05850 -0.05852 1.52707 D13 1.19755 -0.00086 0.00000 -0.02211 -0.02222 1.17533 D14 -0.96580 -0.00068 0.00000 -0.01369 -0.01393 -0.97973 D15 -2.97600 -0.00062 0.00000 -0.01764 -0.01790 -2.99391 D16 3.10711 -0.00038 0.00000 -0.01863 -0.01884 3.08827 D17 0.88536 -0.00042 0.00000 -0.03309 -0.03314 0.85222 D18 -1.23016 0.00019 0.00000 -0.01092 -0.01095 -1.24111 D19 0.98105 0.00092 0.00000 0.00035 0.00025 0.98130 D20 -1.24069 0.00088 0.00000 -0.01411 -0.01405 -1.25475 D21 2.92697 0.00149 0.00000 0.00806 0.00815 2.93511 D22 -1.13045 0.00017 0.00000 0.00183 0.00163 -1.12882 D23 2.93099 0.00013 0.00000 -0.01262 -0.01267 2.91831 D24 0.81546 0.00073 0.00000 0.00954 0.00953 0.82499 D25 2.97132 -0.00007 0.00000 -0.01255 -0.01251 2.95881 D26 0.00102 0.00013 0.00000 -0.01069 -0.01066 -0.00964 D27 0.00134 -0.00014 0.00000 -0.00386 -0.00383 -0.00250 D28 -2.96897 0.00005 0.00000 -0.00199 -0.00198 -2.97095 D29 2.95931 -0.00030 0.00000 -0.06374 -0.06389 2.89543 D30 -0.62868 -0.00025 0.00000 0.02494 0.02514 -0.60354 D31 1.21313 -0.00053 0.00000 -0.02828 -0.02828 1.18485 D32 -0.01057 -0.00008 0.00000 -0.06119 -0.06134 -0.07191 D33 2.68463 -0.00003 0.00000 0.02750 0.02769 2.71231 D34 -1.75675 -0.00031 0.00000 -0.02573 -0.02573 -1.78248 D35 2.80508 -0.00038 0.00000 -0.06144 -0.06156 2.74352 D36 -1.45925 -0.00053 0.00000 -0.06776 -0.06784 -1.52709 D37 0.64464 -0.00056 0.00000 -0.06101 -0.06117 0.58347 D38 -0.76173 -0.00016 0.00000 0.02354 0.02360 -0.73813 D39 1.25712 -0.00032 0.00000 0.01721 0.01733 1.27445 D40 -2.92217 -0.00034 0.00000 0.02396 0.02399 -2.89818 D41 1.05096 0.00069 0.00000 -0.00054 -0.00065 1.05031 D42 3.06981 0.00054 0.00000 -0.00686 -0.00692 3.06289 D43 -1.10949 0.00051 0.00000 -0.00012 -0.00026 -1.10974 D44 1.14943 0.00043 0.00000 -0.00379 -0.00371 1.14572 D45 -1.08942 0.00084 0.00000 -0.00276 -0.00303 -1.09245 D46 -3.02215 0.00029 0.00000 -0.00140 -0.00164 -3.02379 D47 -0.96859 0.00016 0.00000 -0.00830 -0.00815 -0.97675 D48 3.07574 0.00057 0.00000 -0.00728 -0.00748 3.06826 D49 1.14301 0.00001 0.00000 -0.00592 -0.00609 1.13692 D50 -3.03179 0.00024 0.00000 -0.00971 -0.00921 -3.04100 D51 1.01255 0.00065 0.00000 -0.00868 -0.00854 1.00401 D52 -0.92018 0.00010 0.00000 -0.00732 -0.00715 -0.92733 D53 -0.07483 0.00023 0.00000 0.07442 0.07434 -0.00049 D54 2.09377 -0.00010 0.00000 0.06262 0.06261 2.15638 D55 -2.16894 0.00007 0.00000 0.06949 0.06953 -2.09941 D56 -2.24169 0.00045 0.00000 0.07662 0.07656 -2.16513 D57 -0.07309 0.00012 0.00000 0.06482 0.06483 -0.00826 D58 1.94739 0.00029 0.00000 0.07169 0.07175 2.01914 D59 2.00783 0.00027 0.00000 0.07856 0.07845 2.08628 D60 -2.10676 -0.00006 0.00000 0.06676 0.06672 -2.04003 D61 -0.08628 0.00011 0.00000 0.07363 0.07364 -0.01264 D62 0.05672 0.00003 0.00000 0.00574 0.00557 0.06229 D63 1.80825 0.00015 0.00000 0.03105 0.03097 1.83922 D64 -1.82302 -0.00023 0.00000 -0.00201 -0.00214 -1.82517 D65 -1.79803 0.00020 0.00000 0.06625 0.06671 -1.73131 D66 -0.04650 0.00032 0.00000 0.09156 0.09212 0.04562 D67 2.60541 -0.00006 0.00000 0.05850 0.05900 2.66441 D68 1.88146 0.00018 0.00000 -0.01470 -0.01482 1.86663 D69 -2.65020 0.00030 0.00000 0.01062 0.01058 -2.63962 D70 0.00171 -0.00009 0.00000 -0.02244 -0.02254 -0.02083 D71 -1.19021 0.00003 0.00000 -0.02355 -0.02372 -1.21393 D72 1.94559 0.00004 0.00000 -0.01463 -0.01469 1.93090 D73 0.49944 -0.00002 0.00000 -0.07560 -0.07545 0.42399 D74 -2.64794 -0.00001 0.00000 -0.06668 -0.06642 -2.71437 D75 3.13437 -0.00010 0.00000 0.00481 0.00485 3.13922 D76 -0.01302 -0.00009 0.00000 0.01373 0.01388 0.00086 D77 1.23910 -0.00128 0.00000 -0.02069 -0.02050 1.21860 D78 -1.92287 -0.00116 0.00000 -0.01046 -0.01012 -1.93299 D79 -3.11112 0.00012 0.00000 0.01408 0.01394 -3.09717 D80 0.01010 0.00025 0.00000 0.02431 0.02432 0.03442 D81 -0.42809 -0.00011 0.00000 -0.00740 -0.00722 -0.43530 D82 2.69313 0.00002 0.00000 0.00283 0.00316 2.69629 D83 0.01935 0.00023 0.00000 0.00145 0.00146 0.02081 D84 -3.12684 0.00024 0.00000 0.00856 0.00860 -3.11824 D85 -0.01829 -0.00029 0.00000 -0.01560 -0.01550 -0.03379 D86 3.10728 -0.00020 0.00000 -0.00771 -0.00741 3.09986 Item Value Threshold Converged? Maximum Force 0.003170 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.105016 0.001800 NO RMS Displacement 0.027299 0.001200 NO Predicted change in Energy=-6.273459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422561 -1.323056 0.159339 2 1 0 -1.296052 -2.411657 0.036553 3 6 0 -2.368485 -0.642724 -0.611145 4 1 0 -2.994318 -1.179453 -1.338284 5 6 0 -2.346018 0.755103 -0.595651 6 1 0 -2.952667 1.326584 -1.312548 7 6 0 -1.390438 1.387770 0.195336 8 1 0 -1.170488 2.458778 0.077762 9 6 0 -0.986706 0.769342 1.488071 10 1 0 0.031946 1.134956 1.792595 11 1 0 -1.705951 1.142788 2.270115 12 6 0 -1.003131 -0.753962 1.471742 13 1 0 0.008426 -1.150807 1.759320 14 1 0 -1.720216 -1.127648 2.254496 15 6 0 0.228487 0.660827 -1.115635 16 1 0 -0.161790 1.275535 -1.927757 17 6 0 0.216327 -0.740966 -1.053600 18 1 0 -0.149152 -1.423652 -1.825847 19 6 0 1.363110 1.130800 -0.281442 20 6 0 1.370322 -1.145070 -0.197677 21 8 0 1.826762 2.221094 0.011236 22 8 0 1.845293 -2.212754 0.152536 23 8 0 2.020899 0.010987 0.271482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102784 0.000000 3 C 1.396879 2.167660 0.000000 4 H 2.175757 2.508507 1.099307 0.000000 5 C 2.396149 3.395656 1.398093 2.171244 0.000000 6 H 3.395331 4.305681 2.170578 2.506515 1.099343 7 C 2.711256 3.803915 2.393720 3.393384 1.392502 8 H 3.791103 4.872228 3.395453 4.309090 2.176664 9 C 2.516670 3.510179 2.882698 3.977007 2.487936 10 H 3.290128 4.174414 3.834081 4.931243 3.391566 11 H 3.258232 4.217926 3.453790 4.480316 2.961858 12 C 1.490701 2.212131 2.492987 3.470175 2.890456 13 H 2.153447 2.501866 3.395138 4.314214 3.836898 14 H 2.125198 2.597666 2.977802 3.812360 3.472710 15 C 2.878769 3.618275 2.949240 3.717886 2.628183 16 H 3.563452 4.329024 3.206663 3.794424 2.610787 17 C 2.120378 2.503384 2.624247 3.252931 3.002258 18 H 2.360647 2.400014 2.647789 2.896950 3.329651 19 C 3.738403 4.440863 4.144743 5.043943 3.741325 20 C 2.821229 2.961191 3.794994 4.511346 4.192877 21 O 4.810513 5.587038 5.117510 6.052085 4.464251 22 O 3.386809 3.149772 4.561154 5.168374 5.189898 23 O 3.694545 4.114190 4.524717 5.400083 4.513933 6 7 8 9 10 6 H 0.000000 7 C 2.172100 0.000000 8 H 2.528040 1.099663 0.000000 9 C 3.466840 1.488830 2.208380 0.000000 10 H 4.311212 2.153677 2.477701 1.124305 0.000000 11 H 3.797836 2.112882 2.612463 1.126218 1.802324 12 C 3.985177 2.523140 3.506121 1.523480 2.177692 13 H 4.933752 3.293515 4.152900 2.179642 2.286127 14 H 4.501777 3.267449 4.231173 2.173480 2.898759 15 C 3.256033 2.206357 2.571761 2.875370 2.953172 16 H 2.858336 2.455544 2.537645 3.550295 3.728044 17 C 3.792670 2.945005 3.666278 3.191929 3.413782 18 H 3.960678 3.678324 4.442985 4.061129 4.435357 19 C 4.441559 2.806311 2.882997 2.963691 2.464476 20 C 5.102964 3.767165 4.418065 3.473082 3.309222 21 O 5.039394 3.328468 3.007396 3.493455 2.752145 22 O 6.139528 4.841029 5.560911 4.323976 4.145502 23 O 5.382965 3.679477 4.026681 3.331799 2.744636 11 12 13 14 15 11 H 0.000000 12 C 2.174630 0.000000 13 H 2.908707 1.124026 0.000000 14 H 2.270535 1.125414 1.798316 0.000000 15 C 3.929076 3.195783 3.405263 4.284142 0.000000 16 H 4.474839 4.047629 4.417086 5.069045 1.090744 17 C 4.276770 2.804389 2.850212 3.852690 1.403218 18 H 5.078104 3.471578 3.598986 4.382358 2.234293 19 C 3.991205 3.496438 3.347478 4.586771 1.484629 20 C 4.559357 2.928003 2.384246 3.945235 2.325446 21 O 4.329589 4.358019 4.210921 5.369110 2.501750 22 O 5.324954 3.461488 2.661497 4.278849 3.532674 23 O 4.377776 3.342234 2.759253 4.384608 2.357780 16 17 18 19 20 16 H 0.000000 17 C 2.230112 0.000000 18 H 2.701139 1.093618 0.000000 19 C 2.248693 2.326982 3.346244 0.000000 20 C 3.346620 1.492517 2.244403 2.277422 0.000000 21 O 2.933958 3.535700 4.534675 1.220399 3.403386 22 O 4.530359 2.504885 2.917960 3.405905 1.219916 23 O 3.346619 2.361727 3.341571 1.411521 1.407064 21 22 23 21 O 0.000000 22 O 4.436137 0.000000 23 O 2.233828 2.233833 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 -1.340457 -1.369695 0.075183 2 1 0 -1.183454 -2.450650 -0.076539 3 6 0 -2.290649 -0.691682 -0.692088 4 1 0 -2.889807 -1.222863 -1.445301 5 6 0 -2.305016 0.705215 -0.636084 6 1 0 -2.914160 1.281601 -1.346913 7 6 0 -1.379863 1.338861 0.189535 8 1 0 -1.186039 2.418131 0.106663 9 6 0 -0.982077 0.693572 1.470934 10 1 0 0.021353 1.076165 1.803818 11 1 0 -1.724002 1.025487 2.250515 12 6 0 -0.958374 -0.828529 1.410601 13 1 0 0.058194 -1.207508 1.704539 14 1 0 -1.678612 -1.243148 2.169485 15 6 0 0.279522 0.692216 -1.112885 16 1 0 -0.112870 1.320122 -1.913813 17 6 0 0.302981 -0.710641 -1.091335 18 1 0 -0.031368 -1.379675 -1.889210 19 6 0 1.387154 1.166623 -0.245584 20 6 0 1.452468 -1.109787 -0.227062 21 8 0 1.817100 2.259457 0.086432 22 8 0 1.949195 -2.174690 0.100718 23 8 0 2.064535 0.048411 0.286533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196745 0.8848246 0.6784663 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 470.9541538165 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000027 0.001367 -0.005807 Ang= 0.68 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) = -0.497932822768E-01 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002919162 -0.001121047 0.001559847 2 1 -0.000124434 -0.000289753 0.001425348 3 6 -0.000273402 0.001971056 0.000316066 4 1 -0.000156460 -0.000093652 0.000264383 5 6 -0.000872139 -0.001481879 -0.001145840 6 1 -0.000095811 0.000164347 -0.000091047 7 6 0.001399608 -0.003325844 -0.001353653 8 1 -0.001003978 0.001513058 0.000393611 9 6 0.001230087 0.000112089 0.000471512 10 1 0.000065501 0.000140308 -0.000306231 11 1 0.000154717 -0.000422193 0.000266417 12 6 0.000395348 0.000869664 -0.000508356 13 1 -0.000112538 -0.000045368 0.000499641 14 1 -0.000470872 0.000219379 -0.000379734 15 6 -0.000813130 0.007269113 0.001868925 16 1 -0.000213388 0.000648633 -0.000437498 17 6 0.001156781 -0.007331640 -0.001099028 18 1 0.001206123 0.000796407 -0.001975265 19 6 0.001540610 0.000171512 -0.000041575 20 6 -0.000889966 0.000037539 -0.000426494 21 8 -0.000030735 0.000519670 0.000275722 22 8 0.000308048 -0.001006782 0.000490575 23 8 0.000519192 0.000685384 -0.000067326 ------------------------------------------------------------------- Cartesian Forces: Max 0.007331640 RMS 0.001573668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005832021 RMS 0.000740765 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 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 --- -0.02654 -0.00041 0.00577 0.00812 0.00958 Eigenvalues --- 0.01186 0.01223 0.01544 0.02194 0.02512 Eigenvalues --- 0.02811 0.02914 0.03125 0.03441 0.03593 Eigenvalues --- 0.03634 0.03741 0.03930 0.04065 0.04112 Eigenvalues --- 0.04351 0.04486 0.04903 0.05972 0.06229 Eigenvalues --- 0.07023 0.07238 0.07619 0.08422 0.08607 Eigenvalues --- 0.09176 0.09767 0.10085 0.12465 0.14245 Eigenvalues --- 0.15195 0.16231 0.17827 0.18276 0.24043 Eigenvalues --- 0.29756 0.31259 0.31457 0.31978 0.32237 Eigenvalues --- 0.32400 0.33159 0.34107 0.34787 0.35588 Eigenvalues --- 0.36101 0.36267 0.36487 0.38009 0.41241 Eigenvalues --- 0.42397 0.43031 0.45529 0.56180 0.60638 Eigenvalues --- 0.72692 1.18923 1.19943 Eigenvectors required to have negative eigenvalues: R4 R11 D65 D67 D73 1 -0.46464 -0.41118 -0.18899 -0.18152 0.16317 D74 D69 D82 D81 A38 1 0.16201 0.15597 -0.13754 -0.13514 0.12803 RFO step: Lambda0=1.455089991D-05 Lambda=-1.76353411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07188760 RMS(Int)= 0.00899060 Iteration 2 RMS(Cart)= 0.00798320 RMS(Int)= 0.00105838 Iteration 3 RMS(Cart)= 0.00009550 RMS(Int)= 0.00105404 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00105404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08396 0.00011 0.00000 0.00064 0.00064 2.08460 R2 2.63972 0.00081 0.00000 0.00073 0.00099 2.64071 R3 2.81702 -0.00016 0.00000 -0.00806 -0.00710 2.80992 R4 4.00693 0.00344 0.00000 0.07552 0.07552 4.08245 R5 2.07739 -0.00004 0.00000 0.00044 0.00044 2.07783 R6 2.64201 -0.00085 0.00000 -0.01127 -0.01164 2.63038 R7 2.07746 0.00020 0.00000 0.00296 0.00296 2.08042 R8 2.63145 0.00123 0.00000 -0.00451 -0.00511 2.62633 R9 2.07806 0.00123 0.00000 0.01051 0.01051 2.08857 R10 2.81348 0.00038 0.00000 0.00197 0.00112 2.81460 R11 4.16941 -0.00101 0.00000 0.07020 0.07028 4.23968 R12 2.12463 0.00002 0.00000 0.00492 0.00492 2.12955 R13 2.12824 -0.00005 0.00000 -0.00251 -0.00251 2.12574 R14 2.87896 -0.00078 0.00000 -0.01488 -0.01462 2.86434 R15 2.12410 0.00004 0.00000 0.00087 0.00087 2.12497 R16 2.12672 -0.00004 0.00000 0.00467 0.00467 2.13140 R17 2.06121 0.00077 0.00000 0.00309 0.00309 2.06430 R18 2.65170 0.00583 0.00000 0.03610 0.03688 2.68857 R19 2.80554 0.00104 0.00000 -0.00684 -0.00681 2.79873 R20 2.06664 0.00049 0.00000 0.00236 0.00236 2.06899 R21 2.82045 -0.00014 0.00000 0.00177 0.00209 2.82253 R22 2.30622 0.00052 0.00000 0.00106 0.00106 2.30728 R23 2.66739 0.00077 0.00000 0.00272 0.00218 2.66956 R24 2.30531 0.00114 0.00000 0.00096 0.00096 2.30626 R25 2.65897 0.00174 0.00000 0.00712 0.00672 2.66569 A1 2.09098 0.00050 0.00000 0.00931 0.00729 2.09827 A2 2.02929 -0.00035 0.00000 -0.03395 -0.03451 1.99478 A3 1.68971 0.00039 0.00000 0.06323 0.06384 1.75355 A4 2.08312 -0.00024 0.00000 -0.01061 -0.01209 2.07102 A5 1.64504 0.00026 0.00000 0.00313 0.00407 1.64911 A6 1.75315 -0.00041 0.00000 0.01911 0.01814 1.77129 A7 2.10896 -0.00029 0.00000 0.00566 0.00596 2.11492 A8 2.06003 0.00042 0.00000 -0.00975 -0.01033 2.04970 A9 2.09975 -0.00006 0.00000 0.00412 0.00451 2.10426 A10 2.09861 0.00031 0.00000 -0.00010 0.00077 2.09938 A11 2.06187 -0.00025 0.00000 0.00951 0.00801 2.06988 A12 2.10938 0.00003 0.00000 -0.00836 -0.00768 2.10170 A13 2.11650 0.00002 0.00000 -0.02219 -0.02232 2.09419 A14 2.08355 -0.00006 0.00000 0.04011 0.03815 2.12170 A15 1.58712 0.00095 0.00000 0.00508 0.00696 1.59408 A16 2.02991 -0.00017 0.00000 -0.00328 -0.00219 2.02772 A17 1.68162 -0.00043 0.00000 0.00453 0.00450 1.68612 A18 1.75187 0.00008 0.00000 -0.05346 -0.05462 1.69725 A19 1.92388 -0.00022 0.00000 -0.01281 -0.01161 1.91228 A20 1.86714 0.00030 0.00000 0.03085 0.03286 1.89999 A21 1.98570 0.00006 0.00000 -0.00656 -0.01249 1.97321 A22 1.85741 0.00005 0.00000 -0.01243 -0.01309 1.84432 A23 1.91540 0.00062 0.00000 -0.01175 -0.01056 1.90484 A24 1.90934 -0.00084 0.00000 0.01360 0.01542 1.92476 A25 1.97598 0.00041 0.00000 0.00803 0.00364 1.97962 A26 1.92162 0.00010 0.00000 0.02043 0.02217 1.94379 A27 1.88210 -0.00031 0.00000 -0.03096 -0.03007 1.85202 A28 1.91832 0.00007 0.00000 -0.00426 -0.00375 1.91457 A29 1.90860 -0.00041 0.00000 -0.00522 -0.00354 1.90506 A30 1.85276 0.00011 0.00000 0.01158 0.01113 1.86389 A31 1.56497 -0.00007 0.00000 -0.03157 -0.03188 1.53309 A32 1.87184 -0.00025 0.00000 -0.02754 -0.02846 1.84338 A33 1.69372 0.00072 0.00000 0.01901 0.01956 1.71327 A34 2.20534 0.00006 0.00000 -0.00216 -0.00280 2.20254 A35 2.10995 0.00020 0.00000 0.01798 0.01771 2.12766 A36 1.87341 -0.00039 0.00000 0.00543 0.00529 1.87870 A37 1.88203 -0.00126 0.00000 0.00388 0.00376 1.88579 A38 1.54506 0.00123 0.00000 0.09773 0.09931 1.64437 A39 1.76729 0.00046 0.00000 -0.00357 -0.00379 1.76351 A40 2.20842 -0.00021 0.00000 -0.04186 -0.04416 2.16426 A41 1.86412 -0.00035 0.00000 -0.01033 -0.01103 1.85309 A42 2.08786 0.00033 0.00000 -0.00294 -0.00644 2.08142 A43 2.35734 0.00008 0.00000 0.00318 0.00308 2.36042 A44 1.90193 -0.00040 0.00000 -0.00402 -0.00382 1.89811 A45 2.02391 0.00032 0.00000 0.00084 0.00074 2.02466 A46 2.34989 0.00006 0.00000 0.00185 0.00147 2.35137 A47 1.90314 -0.00016 0.00000 0.00079 0.00139 1.90452 A48 2.03012 0.00010 0.00000 -0.00280 -0.00318 2.02694 A49 1.88150 0.00131 0.00000 0.00812 0.00787 1.88937 D1 0.00450 -0.00026 0.00000 -0.07466 -0.07554 -0.07104 D2 -2.95581 -0.00067 0.00000 -0.07518 -0.07684 -3.03265 D3 -2.70326 0.00006 0.00000 0.02449 0.02418 -2.67907 D4 0.61962 -0.00034 0.00000 0.02397 0.02288 0.64250 D5 1.75598 0.00043 0.00000 0.00264 0.00337 1.75934 D6 -1.20434 0.00003 0.00000 0.00211 0.00207 -1.20227 D7 2.97363 0.00050 0.00000 -0.03355 -0.03523 2.93840 D8 0.81857 0.00003 0.00000 -0.04924 -0.05014 0.76843 D9 -1.19561 0.00002 0.00000 -0.05656 -0.05788 -1.25349 D10 -0.58688 0.00039 0.00000 -0.11901 -0.11944 -0.70632 D11 -2.74193 -0.00008 0.00000 -0.13469 -0.13435 -2.87629 D12 1.52707 -0.00009 0.00000 -0.14202 -0.14209 1.38498 D13 1.17533 0.00038 0.00000 -0.10682 -0.10739 1.06794 D14 -0.97973 -0.00008 0.00000 -0.12250 -0.12230 -1.10203 D15 -2.99391 -0.00010 0.00000 -0.12982 -0.13004 -3.12395 D16 3.08827 0.00066 0.00000 0.02306 0.02378 3.11204 D17 0.85222 0.00068 0.00000 0.02914 0.02818 0.88040 D18 -1.24111 0.00004 0.00000 0.01145 0.01126 -1.22985 D19 0.98130 0.00005 0.00000 0.00303 0.00376 0.98506 D20 -1.25475 0.00007 0.00000 0.00912 0.00817 -1.24658 D21 2.93511 -0.00058 0.00000 -0.00857 -0.00876 2.92635 D22 -1.12882 0.00031 0.00000 0.00945 0.01152 -1.11730 D23 2.91831 0.00033 0.00000 0.01553 0.01593 2.93424 D24 0.82499 -0.00032 0.00000 -0.00216 -0.00100 0.82399 D25 2.95881 0.00052 0.00000 -0.00330 -0.00246 2.95635 D26 -0.00964 -0.00010 0.00000 -0.00926 -0.00897 -0.01861 D27 -0.00250 0.00014 0.00000 -0.00400 -0.00393 -0.00642 D28 -2.97095 -0.00048 0.00000 -0.00995 -0.01043 -2.98138 D29 2.89543 0.00113 0.00000 0.03116 0.03220 2.92763 D30 -0.60354 0.00041 0.00000 0.07819 0.07963 -0.52390 D31 1.18485 0.00105 0.00000 0.02499 0.02512 1.20998 D32 -0.07191 0.00048 0.00000 0.02430 0.02481 -0.04710 D33 2.71231 -0.00024 0.00000 0.07132 0.07224 2.78456 D34 -1.78248 0.00040 0.00000 0.01813 0.01773 -1.76475 D35 2.74352 0.00043 0.00000 -0.20087 -0.20189 2.54163 D36 -1.52709 0.00055 0.00000 -0.20509 -0.20541 -1.73250 D37 0.58347 -0.00025 0.00000 -0.17059 -0.17057 0.41290 D38 -0.73813 -0.00021 0.00000 -0.16051 -0.16062 -0.89875 D39 1.27445 -0.00010 0.00000 -0.16473 -0.16414 1.11030 D40 -2.89818 -0.00090 0.00000 -0.13023 -0.12930 -3.02749 D41 1.05031 -0.00072 0.00000 -0.18549 -0.18531 0.86500 D42 3.06289 -0.00060 0.00000 -0.18971 -0.18884 2.87405 D43 -1.10974 -0.00140 0.00000 -0.15521 -0.15400 -1.26374 D44 1.14572 0.00029 0.00000 -0.01964 -0.01913 1.12659 D45 -1.09245 0.00032 0.00000 0.00155 0.00089 -1.09157 D46 -3.02379 0.00053 0.00000 -0.00463 -0.00470 -3.02849 D47 -0.97675 0.00017 0.00000 0.00167 0.00201 -0.97474 D48 3.06826 0.00020 0.00000 0.02285 0.02202 3.09029 D49 1.13692 0.00041 0.00000 0.01667 0.01644 1.15337 D50 -3.04100 0.00045 0.00000 0.01589 0.01472 -3.02628 D51 1.00401 0.00048 0.00000 0.03707 0.03473 1.03875 D52 -0.92733 0.00069 0.00000 0.03089 0.02915 -0.89818 D53 -0.00049 -0.00003 0.00000 0.17997 0.17927 0.17878 D54 2.15638 0.00045 0.00000 0.20918 0.20814 2.36452 D55 -2.09941 0.00039 0.00000 0.21771 0.21738 -1.88203 D56 -2.16513 -0.00026 0.00000 0.21070 0.21101 -1.95412 D57 -0.00826 0.00022 0.00000 0.23991 0.23988 0.23161 D58 2.01914 0.00016 0.00000 0.24844 0.24912 2.26825 D59 2.08628 -0.00019 0.00000 0.22458 0.22409 2.31037 D60 -2.04003 0.00029 0.00000 0.25379 0.25295 -1.78708 D61 -0.01264 0.00023 0.00000 0.26232 0.26219 0.24956 D62 0.06229 -0.00034 0.00000 -0.00051 -0.00097 0.06132 D63 1.83922 0.00016 0.00000 0.11294 0.11130 1.95052 D64 -1.82517 -0.00018 0.00000 0.00641 0.00655 -1.81862 D65 -1.73131 -0.00007 0.00000 0.06534 0.06513 -1.66618 D66 0.04562 0.00044 0.00000 0.17879 0.17740 0.22302 D67 2.66441 0.00010 0.00000 0.07227 0.07266 2.73707 D68 1.86663 0.00021 0.00000 0.01203 0.01157 1.87820 D69 -2.63962 0.00072 0.00000 0.12548 0.12384 -2.51578 D70 -0.02083 0.00037 0.00000 0.01895 0.01910 -0.00173 D71 -1.21393 -0.00008 0.00000 -0.04443 -0.04478 -1.25871 D72 1.93090 -0.00031 0.00000 -0.04568 -0.04645 1.88445 D73 0.42399 0.00031 0.00000 -0.06707 -0.06744 0.35655 D74 -2.71437 0.00008 0.00000 -0.06832 -0.06911 -2.78348 D75 3.13922 0.00001 0.00000 -0.02335 -0.02293 3.11630 D76 0.00086 -0.00022 0.00000 -0.02460 -0.02459 -0.02373 D77 1.21860 0.00097 0.00000 0.01392 0.01444 1.23304 D78 -1.93299 0.00088 0.00000 -0.00682 -0.00655 -1.93954 D79 -3.09717 -0.00034 0.00000 0.01319 0.01331 -3.08386 D80 0.03442 -0.00044 0.00000 -0.00756 -0.00768 0.02674 D81 -0.43530 -0.00083 0.00000 -0.09825 -0.09886 -0.53416 D82 2.69629 -0.00093 0.00000 -0.11899 -0.11985 2.57644 D83 0.02081 -0.00005 0.00000 0.01984 0.01979 0.04060 D84 -3.11824 -0.00023 0.00000 0.01886 0.01848 -3.09977 D85 -0.03379 0.00026 0.00000 -0.00825 -0.00806 -0.04185 D86 3.09986 0.00019 0.00000 -0.02469 -0.02464 3.07522 Item Value Threshold Converged? Maximum Force 0.005832 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.421322 0.001800 NO RMS Displacement 0.075193 0.001200 NO Predicted change in Energy=-1.742763D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438811 -1.337637 0.160146 2 1 0 -1.346000 -2.435015 0.096679 3 6 0 -2.386555 -0.665809 -0.616487 4 1 0 -3.007097 -1.203048 -1.348123 5 6 0 -2.365743 0.725758 -0.592210 6 1 0 -2.967474 1.302652 -1.311318 7 6 0 -1.428398 1.363070 0.211998 8 1 0 -1.251736 2.448389 0.100661 9 6 0 -0.929793 0.741844 1.470510 10 1 0 0.152474 1.015994 1.623680 11 1 0 -1.482996 1.190146 2.341357 12 6 0 -1.066513 -0.767675 1.482094 13 1 0 -0.120749 -1.230868 1.876364 14 1 0 -1.892745 -1.058947 2.192466 15 6 0 0.247990 0.690778 -1.118881 16 1 0 -0.188327 1.305417 -1.909539 17 6 0 0.238900 -0.730623 -1.058005 18 1 0 -0.033364 -1.377725 -1.898159 19 6 0 1.378804 1.168301 -0.290229 20 6 0 1.384164 -1.116807 -0.180431 21 8 0 1.850929 2.259881 -0.014004 22 8 0 1.874384 -2.176353 0.175207 23 8 0 2.022258 0.051092 0.287224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103123 0.000000 3 C 1.397401 2.172890 0.000000 4 H 2.180025 2.522784 1.099540 0.000000 5 C 2.383871 3.391892 1.391935 2.168647 0.000000 6 H 3.387203 4.310660 2.166817 2.506283 1.100910 7 C 2.701225 3.800729 2.391821 3.392820 1.389796 8 H 3.791112 4.884316 3.391216 4.302703 2.165303 9 C 2.510059 3.486126 2.908471 4.005307 2.513370 10 H 3.195888 4.060372 3.780671 4.872232 3.366871 11 H 3.339060 4.266045 3.606914 4.654301 3.098502 12 C 1.486946 2.185752 2.481316 3.459124 2.867242 13 H 2.166586 2.473559 3.415769 4.327713 3.868106 14 H 2.100964 2.566090 2.878997 3.714608 3.341155 15 C 2.931838 3.713350 3.005587 3.772892 2.666496 16 H 3.582324 4.399540 3.223341 3.814846 2.610077 17 C 2.160341 2.598106 2.663110 3.293000 3.020293 18 H 2.492691 2.611562 2.772547 3.029215 3.401490 19 C 3.797567 4.534108 4.200992 5.096916 3.782679 20 C 2.852008 3.044381 3.822547 4.544680 4.198382 21 O 4.877997 5.681078 5.184488 6.113277 4.524176 22 O 3.417738 3.231709 4.589567 5.205450 5.195176 23 O 3.731450 4.190728 4.557223 5.435222 4.525830 6 7 8 9 10 6 H 0.000000 7 C 2.166310 0.000000 8 H 2.500031 1.105225 0.000000 9 C 3.493597 1.489423 2.211884 0.000000 10 H 4.293071 2.147664 2.518560 1.126907 0.000000 11 H 3.944410 2.137066 2.580189 1.124893 1.794478 12 C 3.962708 2.506827 3.505101 1.515742 2.165052 13 H 4.968288 3.347921 4.239008 2.170451 2.277474 14 H 4.359896 3.162916 4.133756 2.165951 2.968470 15 C 3.278815 2.243544 2.612596 2.845123 2.763427 16 H 2.842804 2.458052 2.545217 3.506012 3.561397 17 C 3.805155 2.962488 3.697380 3.150775 3.201495 18 H 4.017188 3.729724 4.485406 4.079717 4.262368 19 C 4.466632 2.858417 2.951468 2.934567 2.278185 20 C 5.105824 3.770185 4.442702 3.396260 3.052985 21 O 5.080975 3.407246 3.110501 3.498661 2.667211 22 O 6.144657 4.841202 5.582689 4.249363 3.905653 23 O 5.386944 3.692421 4.062128 3.254521 2.492638 11 12 13 14 15 11 H 0.000000 12 C 2.178269 0.000000 13 H 2.816601 1.124485 0.000000 14 H 2.290956 1.127886 1.808162 0.000000 15 C 3.901145 3.258845 3.577735 4.313850 0.000000 16 H 4.445174 4.070884 4.557452 5.032067 1.092380 17 C 4.267310 2.856147 2.998352 3.900931 1.422732 18 H 5.164193 3.586875 3.778390 4.504679 2.228259 19 C 3.887881 3.587297 3.563536 4.671984 1.481025 20 C 4.461172 2.981895 2.551113 4.046248 2.332154 21 O 4.219848 4.462720 4.432418 5.467926 2.500450 22 O 5.224703 3.513004 2.787191 4.416921 3.541223 23 O 4.219445 3.411539 2.959943 4.493260 2.352522 16 17 18 19 20 16 H 0.000000 17 C 2.247908 0.000000 18 H 2.687637 1.094865 0.000000 19 C 2.257624 2.344093 3.325944 0.000000 20 C 3.365964 1.493621 2.242332 2.287750 0.000000 21 O 2.943232 3.554108 4.509188 1.220962 3.412856 22 O 4.552325 2.507141 2.928507 3.413054 1.220423 23 O 3.359433 2.366661 3.323101 1.412672 1.410621 21 22 23 21 O 0.000000 22 O 4.440329 0.000000 23 O 2.235809 2.235157 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 -1.431909 -1.317702 0.047583 2 1 0 -1.368472 -2.413017 -0.067054 3 6 0 -2.345899 -0.582726 -0.712130 4 1 0 -2.967328 -1.066470 -1.479466 5 6 0 -2.286862 0.804933 -0.620486 6 1 0 -2.858750 1.432460 -1.321312 7 6 0 -1.347384 1.376055 0.229652 8 1 0 -1.138562 2.459935 0.173813 9 6 0 -0.889898 0.681510 1.465247 10 1 0 0.196514 0.916908 1.650223 11 1 0 -1.446633 1.103470 2.346938 12 6 0 -1.068727 -0.822305 1.401721 13 1 0 -0.143755 -1.330686 1.789590 14 1 0 -1.915896 -1.123297 2.082776 15 6 0 0.334291 0.720178 -1.102748 16 1 0 -0.069886 1.384060 -1.870338 17 6 0 0.284547 -0.701663 -1.110583 18 1 0 0.010177 -1.299913 -1.985538 19 6 0 1.462229 1.125046 -0.232534 20 6 0 1.401997 -1.161911 -0.232870 21 8 0 1.959265 2.188235 0.104115 22 8 0 1.855823 -2.250822 0.079775 23 8 0 2.063447 -0.036404 0.301518 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186086 0.8706207 0.6701074 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 469.7382550246 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 -0.008618 0.000664 0.023313 Ang= -2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.476886084061E-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 -0.006424668 -0.005185440 -0.001132481 2 1 0.002565807 0.000462509 -0.003711926 3 6 0.006001137 -0.008682108 -0.000820425 4 1 0.000328708 -0.000288737 0.000289408 5 6 0.000330053 0.009576832 0.001192379 6 1 -0.000180941 -0.000083201 0.000622178 7 6 0.001560403 0.003507956 -0.001579648 8 1 -0.000369445 -0.001834730 0.001277493 9 6 0.002102165 0.003931977 -0.002227344 10 1 -0.001591817 0.001281268 0.002430924 11 1 -0.001584562 -0.000717719 -0.001069532 12 6 0.000327841 -0.000514274 0.003720335 13 1 -0.000498668 -0.000458511 -0.001835775 14 1 0.001092499 -0.000139169 0.001060760 15 6 -0.005595127 -0.014611506 0.000769874 16 1 0.001823086 -0.000783348 0.000643663 17 6 0.006575988 0.016922925 -0.002720166 18 1 -0.004890353 -0.001166977 0.004112198 19 6 0.000174739 -0.002848518 -0.000236446 20 6 -0.001170663 0.002303155 -0.000216015 21 8 -0.000174745 -0.000725229 -0.000253841 22 8 -0.001020961 0.000974966 0.000721472 23 8 0.000619523 -0.000922118 -0.001037086 ------------------------------------------------------------------- Cartesian Forces: Max 0.016922925 RMS 0.003858383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011609779 RMS 0.001710904 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 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 --- -0.02667 0.00182 0.00602 0.00815 0.00962 Eigenvalues --- 0.01198 0.01283 0.01554 0.02204 0.02513 Eigenvalues --- 0.02834 0.02907 0.03132 0.03433 0.03618 Eigenvalues --- 0.03648 0.03796 0.03923 0.04051 0.04141 Eigenvalues --- 0.04355 0.04483 0.04975 0.05934 0.06286 Eigenvalues --- 0.07026 0.07259 0.07623 0.08410 0.08630 Eigenvalues --- 0.09158 0.09790 0.10101 0.12438 0.14207 Eigenvalues --- 0.15154 0.16269 0.17845 0.18137 0.24082 Eigenvalues --- 0.29690 0.31265 0.31483 0.31978 0.32236 Eigenvalues --- 0.32402 0.33146 0.34108 0.34903 0.35594 Eigenvalues --- 0.36080 0.36274 0.36492 0.37981 0.41314 Eigenvalues --- 0.42431 0.43054 0.45563 0.56225 0.60763 Eigenvalues --- 0.72694 1.18922 1.19958 Eigenvectors required to have negative eigenvalues: R4 R11 D65 D67 D73 1 0.46438 0.41445 0.19160 0.18484 -0.16807 D74 D69 D82 D81 A38 1 -0.16610 -0.14556 0.13534 0.13259 -0.12813 RFO step: Lambda0=1.011611697D-04 Lambda=-3.97102076D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03189387 RMS(Int)= 0.00094613 Iteration 2 RMS(Cart)= 0.00091041 RMS(Int)= 0.00038084 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00038084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08460 -0.00003 0.00000 -0.00092 -0.00092 2.08368 R2 2.64071 -0.00450 0.00000 -0.00561 -0.00562 2.63508 R3 2.80992 0.00362 0.00000 0.00699 0.00721 2.81713 R4 4.08245 -0.00289 0.00000 -0.01938 -0.01941 4.06305 R5 2.07783 -0.00024 0.00000 -0.00012 -0.00012 2.07771 R6 2.63038 0.00745 0.00000 0.01304 0.01285 2.64323 R7 2.08042 -0.00035 0.00000 -0.00189 -0.00189 2.07853 R8 2.62633 -0.00230 0.00000 0.00277 0.00260 2.62894 R9 2.08857 -0.00199 0.00000 -0.00539 -0.00539 2.08318 R10 2.81460 -0.00083 0.00000 0.00012 -0.00005 2.81455 R11 4.23968 0.00114 0.00000 -0.05109 -0.05100 4.18869 R12 2.12955 -0.00089 0.00000 -0.00343 -0.00343 2.12612 R13 2.12574 -0.00033 0.00000 0.00093 0.00093 2.12667 R14 2.86434 0.00429 0.00000 0.01000 0.01009 2.87443 R15 2.12497 -0.00087 0.00000 -0.00145 -0.00145 2.12352 R16 2.13140 -0.00010 0.00000 -0.00260 -0.00260 2.12879 R17 2.06430 -0.00163 0.00000 -0.00108 -0.00108 2.06322 R18 2.68857 -0.01161 0.00000 -0.02752 -0.02712 2.66146 R19 2.79873 -0.00024 0.00000 0.00772 0.00774 2.80647 R20 2.06899 -0.00125 0.00000 -0.00196 -0.00196 2.06703 R21 2.82253 -0.00129 0.00000 -0.00365 -0.00350 2.81903 R22 2.30728 -0.00077 0.00000 -0.00082 -0.00082 2.30646 R23 2.66956 -0.00272 0.00000 -0.00076 -0.00103 2.66853 R24 2.30626 -0.00105 0.00000 -0.00049 -0.00049 2.30578 R25 2.66569 -0.00374 0.00000 -0.00216 -0.00235 2.66334 A1 2.09827 -0.00051 0.00000 0.00223 0.00049 2.09876 A2 1.99478 0.00131 0.00000 0.02790 0.02734 2.02212 A3 1.75355 -0.00042 0.00000 -0.05022 -0.04989 1.70366 A4 2.07102 0.00036 0.00000 0.00551 0.00507 2.07609 A5 1.64911 -0.00213 0.00000 -0.01980 -0.01968 1.62943 A6 1.77129 0.00029 0.00000 -0.00037 -0.00054 1.77075 A7 2.11492 -0.00058 0.00000 -0.00276 -0.00277 2.11215 A8 2.04970 0.00040 0.00000 0.00653 0.00656 2.05626 A9 2.10426 0.00017 0.00000 -0.00301 -0.00302 2.10124 A10 2.09938 0.00030 0.00000 -0.00214 -0.00206 2.09732 A11 2.06988 -0.00064 0.00000 -0.00320 -0.00334 2.06654 A12 2.10170 0.00023 0.00000 0.00384 0.00387 2.10557 A13 2.09419 -0.00010 0.00000 0.00833 0.00797 2.10216 A14 2.12170 0.00070 0.00000 -0.01693 -0.01727 2.10443 A15 1.59408 -0.00242 0.00000 -0.00161 -0.00137 1.59271 A16 2.02772 -0.00063 0.00000 -0.00413 -0.00452 2.02320 A17 1.68612 0.00226 0.00000 0.02171 0.02176 1.70788 A18 1.69725 0.00037 0.00000 0.02305 0.02294 1.72018 A19 1.91228 0.00010 0.00000 0.00696 0.00698 1.91926 A20 1.89999 -0.00030 0.00000 -0.01462 -0.01436 1.88563 A21 1.97321 0.00031 0.00000 0.01101 0.01038 1.98359 A22 1.84432 -0.00024 0.00000 0.00086 0.00081 1.84513 A23 1.90484 -0.00010 0.00000 0.00365 0.00356 1.90841 A24 1.92476 0.00019 0.00000 -0.00845 -0.00812 1.91664 A25 1.97962 -0.00096 0.00000 -0.00356 -0.00387 1.97574 A26 1.94379 -0.00037 0.00000 -0.01359 -0.01341 1.93038 A27 1.85202 0.00050 0.00000 0.01392 0.01395 1.86598 A28 1.91457 0.00035 0.00000 0.00483 0.00461 1.91918 A29 1.90506 0.00082 0.00000 0.00082 0.00112 1.90619 A30 1.86389 -0.00027 0.00000 -0.00185 -0.00185 1.86204 A31 1.53309 -0.00046 0.00000 0.01602 0.01601 1.54910 A32 1.84338 0.00134 0.00000 0.01191 0.01170 1.85508 A33 1.71327 -0.00001 0.00000 0.01142 0.01153 1.72481 A34 2.20254 0.00030 0.00000 0.00581 0.00531 2.20785 A35 2.12766 -0.00042 0.00000 -0.01642 -0.01677 2.11089 A36 1.87870 -0.00023 0.00000 -0.00617 -0.00620 1.87250 A37 1.88579 0.00261 0.00000 0.00549 0.00563 1.89141 A38 1.64437 -0.00352 0.00000 -0.07759 -0.07681 1.56755 A39 1.76351 -0.00122 0.00000 -0.01570 -0.01571 1.74780 A40 2.16426 0.00076 0.00000 0.03352 0.03201 2.19627 A41 1.85309 0.00071 0.00000 0.01179 0.01136 1.86444 A42 2.08142 -0.00003 0.00000 0.01301 0.01008 2.09150 A43 2.36042 -0.00067 0.00000 -0.00386 -0.00391 2.35651 A44 1.89811 0.00146 0.00000 0.00323 0.00330 1.90141 A45 2.02466 -0.00080 0.00000 0.00062 0.00058 2.02523 A46 2.35137 -0.00059 0.00000 0.00114 0.00095 2.35232 A47 1.90452 0.00158 0.00000 -0.00241 -0.00218 1.90235 A48 2.02694 -0.00099 0.00000 0.00171 0.00153 2.02846 A49 1.88937 -0.00353 0.00000 -0.00553 -0.00571 1.88366 D1 -0.07104 0.00192 0.00000 0.06899 0.06874 -0.00230 D2 -3.03265 0.00204 0.00000 0.06457 0.06415 -2.96850 D3 -2.67907 -0.00086 0.00000 -0.01295 -0.01297 -2.69204 D4 0.64250 -0.00075 0.00000 -0.01737 -0.01755 0.62494 D5 1.75934 -0.00003 0.00000 -0.00214 -0.00188 1.75747 D6 -1.20227 0.00009 0.00000 -0.00656 -0.00646 -1.20873 D7 2.93840 -0.00164 0.00000 -0.03042 -0.03105 2.90735 D8 0.76843 -0.00107 0.00000 -0.02336 -0.02376 0.74467 D9 -1.25349 -0.00085 0.00000 -0.02222 -0.02261 -1.27610 D10 -0.70632 0.00046 0.00000 0.03972 0.03957 -0.66675 D11 -2.87629 0.00103 0.00000 0.04678 0.04685 -2.82943 D12 1.38498 0.00125 0.00000 0.04792 0.04801 1.43299 D13 1.06794 -0.00177 0.00000 0.01782 0.01755 1.08549 D14 -1.10203 -0.00120 0.00000 0.02488 0.02484 -1.07719 D15 -3.12395 -0.00098 0.00000 0.02602 0.02599 -3.09796 D16 3.11204 -0.00089 0.00000 -0.00314 -0.00275 3.10929 D17 0.88040 -0.00098 0.00000 -0.00570 -0.00536 0.87504 D18 -1.22985 0.00025 0.00000 0.00504 0.00493 -1.22492 D19 0.98506 0.00030 0.00000 0.01022 0.01013 0.99519 D20 -1.24658 0.00020 0.00000 0.00767 0.00751 -1.23907 D21 2.92635 0.00144 0.00000 0.01840 0.01781 2.94416 D22 -1.11730 0.00047 0.00000 0.01015 0.01039 -1.10691 D23 2.93424 0.00037 0.00000 0.00759 0.00777 2.94202 D24 0.82399 0.00161 0.00000 0.01833 0.01807 0.84206 D25 2.95635 -0.00006 0.00000 0.01022 0.01043 2.96677 D26 -0.01861 0.00071 0.00000 0.01999 0.02009 0.00148 D27 -0.00642 0.00013 0.00000 0.00581 0.00585 -0.00057 D28 -2.98138 0.00091 0.00000 0.01558 0.01552 -2.96586 D29 2.92763 -0.00060 0.00000 0.01077 0.01105 2.93868 D30 -0.52390 -0.00080 0.00000 -0.03846 -0.03824 -0.56214 D31 1.20998 -0.00179 0.00000 -0.01437 -0.01437 1.19560 D32 -0.04710 0.00017 0.00000 0.02115 0.02135 -0.02575 D33 2.78456 -0.00003 0.00000 -0.02808 -0.02794 2.75662 D34 -1.76475 -0.00102 0.00000 -0.00399 -0.00408 -1.76883 D35 2.54163 0.00042 0.00000 0.07408 0.07390 2.61554 D36 -1.73250 0.00002 0.00000 0.07081 0.07068 -1.66182 D37 0.41290 0.00025 0.00000 0.05683 0.05685 0.46975 D38 -0.89875 0.00031 0.00000 0.02884 0.02899 -0.86976 D39 1.11030 -0.00009 0.00000 0.02557 0.02577 1.13607 D40 -3.02749 0.00014 0.00000 0.01159 0.01194 -3.01555 D41 0.86500 0.00293 0.00000 0.06471 0.06483 0.92983 D42 2.87405 0.00253 0.00000 0.06144 0.06161 2.93566 D43 -1.26374 0.00277 0.00000 0.04746 0.04778 -1.21596 D44 1.12659 -0.00033 0.00000 0.02214 0.02205 1.14864 D45 -1.09157 -0.00072 0.00000 0.00892 0.00891 -1.08265 D46 -3.02849 -0.00082 0.00000 0.00838 0.00823 -3.02026 D47 -0.97474 -0.00009 0.00000 0.01190 0.01198 -0.96276 D48 3.09029 -0.00048 0.00000 -0.00132 -0.00115 3.08913 D49 1.15337 -0.00058 0.00000 -0.00186 -0.00184 1.15153 D50 -3.02628 0.00002 0.00000 0.00718 0.00683 -3.01945 D51 1.03875 -0.00037 0.00000 -0.00604 -0.00630 1.03245 D52 -0.89818 -0.00047 0.00000 -0.00658 -0.00698 -0.90516 D53 0.17878 -0.00023 0.00000 -0.05493 -0.05501 0.12377 D54 2.36452 -0.00116 0.00000 -0.07173 -0.07195 2.29257 D55 -1.88203 -0.00082 0.00000 -0.07074 -0.07089 -1.95292 D56 -1.95412 -0.00050 0.00000 -0.07394 -0.07384 -2.02796 D57 0.23161 -0.00143 0.00000 -0.09074 -0.09077 0.14084 D58 2.26825 -0.00109 0.00000 -0.08975 -0.08972 2.17853 D59 2.31037 -0.00026 0.00000 -0.07233 -0.07230 2.23807 D60 -1.78708 -0.00119 0.00000 -0.08913 -0.08923 -1.87631 D61 0.24956 -0.00084 0.00000 -0.08814 -0.08818 0.16138 D62 0.06132 0.00047 0.00000 -0.00963 -0.00971 0.05161 D63 1.95052 -0.00166 0.00000 -0.08956 -0.09027 1.86025 D64 -1.81862 0.00047 0.00000 0.00071 0.00077 -1.81785 D65 -1.66618 -0.00010 0.00000 -0.04215 -0.04223 -1.70841 D66 0.22302 -0.00223 0.00000 -0.12208 -0.12279 0.10023 D67 2.73707 -0.00010 0.00000 -0.03181 -0.03175 2.70531 D68 1.87820 0.00091 0.00000 0.00554 0.00547 1.88368 D69 -2.51578 -0.00122 0.00000 -0.07438 -0.07509 -2.59087 D70 -0.00173 0.00091 0.00000 0.01588 0.01595 0.01422 D71 -1.25871 0.00064 0.00000 0.00554 0.00554 -1.25317 D72 1.88445 0.00063 0.00000 0.01333 0.01316 1.89760 D73 0.35655 0.00001 0.00000 0.02898 0.02860 0.38515 D74 -2.78348 0.00000 0.00000 0.03677 0.03622 -2.74726 D75 3.11630 -0.00075 0.00000 -0.01015 -0.00992 3.10638 D76 -0.02373 -0.00075 0.00000 -0.00236 -0.00230 -0.02603 D77 1.23304 -0.00311 0.00000 -0.04728 -0.04722 1.18583 D78 -1.93954 -0.00337 0.00000 -0.02819 -0.02827 -1.96781 D79 -3.08386 -0.00051 0.00000 -0.04358 -0.04363 -3.12750 D80 0.02674 -0.00076 0.00000 -0.02448 -0.02468 0.00206 D81 -0.53416 0.00183 0.00000 0.05039 0.05025 -0.48392 D82 2.57644 0.00157 0.00000 0.06948 0.06920 2.64564 D83 0.04060 0.00016 0.00000 -0.01331 -0.01339 0.02721 D84 -3.09977 0.00016 0.00000 -0.00720 -0.00739 -3.10716 D85 -0.04185 0.00041 0.00000 0.02354 0.02350 -0.01834 D86 3.07522 0.00020 0.00000 0.03866 0.03850 3.11372 Item Value Threshold Converged? Maximum Force 0.011610 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.157905 0.001800 NO RMS Displacement 0.031881 0.001200 NO Predicted change in Energy=-2.274569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427184 -1.339210 0.164341 2 1 0 -1.288991 -2.427648 0.054719 3 6 0 -2.365731 -0.667886 -0.618525 4 1 0 -2.978701 -1.206969 -1.355073 5 6 0 -2.354993 0.730607 -0.594696 6 1 0 -2.960669 1.300359 -1.314654 7 6 0 -1.412562 1.371658 0.202951 8 1 0 -1.243950 2.456727 0.105909 9 6 0 -0.950643 0.752323 1.476278 10 1 0 0.110499 1.059180 1.689938 11 1 0 -1.566556 1.180111 2.315407 12 6 0 -1.048065 -0.765597 1.487070 13 1 0 -0.080905 -1.209513 1.848023 14 1 0 -1.842498 -1.080940 2.220865 15 6 0 0.236114 0.690089 -1.112517 16 1 0 -0.174039 1.313384 -1.909589 17 6 0 0.226695 -0.717308 -1.060701 18 1 0 -0.116069 -1.385168 -1.856270 19 6 0 1.386179 1.154081 -0.295422 20 6 0 1.366857 -1.124943 -0.189359 21 8 0 1.870825 2.241339 -0.025843 22 8 0 1.824838 -2.192772 0.183196 23 8 0 2.033152 0.030910 0.264950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102639 0.000000 3 C 1.394426 2.170112 0.000000 4 H 2.175617 2.516484 1.099476 0.000000 5 C 2.391883 3.395979 1.398737 2.172875 0.000000 6 H 3.392097 4.309028 2.170837 2.507718 1.099909 7 C 2.711182 3.804204 2.396476 3.395519 1.391174 8 H 3.800805 4.884850 3.398000 4.308886 2.169044 9 C 2.514514 3.499646 2.899598 3.996048 2.502320 10 H 3.231748 4.097619 3.800457 4.893944 3.377301 11 H 3.315642 4.266576 3.558332 4.600514 3.048341 12 C 1.490763 2.207280 2.485824 3.464093 2.877575 13 H 2.159647 2.481786 3.405532 4.319381 3.860365 14 H 2.113878 2.610015 2.916594 3.754221 3.386995 15 C 2.918044 3.661785 2.976193 3.740682 2.642653 16 H 3.592745 4.370006 3.224251 3.811273 2.612496 17 C 2.150071 2.542977 2.630330 3.255916 2.996453 18 H 2.409150 2.472730 2.665987 2.911634 3.328791 19 C 3.787201 4.484185 4.183394 5.074406 3.776938 20 C 2.824479 2.968188 3.784877 4.499944 4.178460 21 O 4.871690 5.638294 5.173322 6.097178 4.523653 22 O 3.362227 3.125316 4.530883 5.139267 5.159675 23 O 3.723073 4.138277 4.540816 5.410683 4.525967 6 7 8 9 10 6 H 0.000000 7 C 2.169066 0.000000 8 H 2.510440 1.102370 0.000000 9 C 3.482793 1.489398 2.206565 0.000000 10 H 4.303233 2.151392 2.509346 1.125093 0.000000 11 H 3.890418 2.126705 2.572101 1.125383 1.793976 12 C 3.971887 2.519857 3.511317 1.521082 2.171000 13 H 4.959337 3.337966 4.222434 2.177944 2.282235 14 H 4.406902 3.205005 4.164899 2.170407 2.945538 15 C 3.260784 2.216558 2.606945 2.848531 2.829446 16 H 2.849461 2.449523 2.552288 3.518807 3.619693 17 C 3.780841 2.940708 3.687584 3.159463 3.276496 18 H 3.949322 3.677143 4.458970 4.046142 4.312977 19 C 4.467138 2.851082 2.962352 2.959910 2.361783 20 C 5.086832 3.756607 4.442055 3.416033 3.143340 21 O 5.088203 3.404309 3.124991 3.526219 2.727664 22 O 6.111186 4.815216 5.571469 4.248404 3.972961 23 O 5.389332 3.697890 4.080352 3.300119 2.604712 11 12 13 14 15 11 H 0.000000 12 C 2.177327 0.000000 13 H 2.852351 1.123720 0.000000 14 H 2.279788 1.126508 1.805201 0.000000 15 C 3.903896 3.244379 3.531825 4.309131 0.000000 16 H 4.450557 4.077178 4.526956 5.057391 1.091809 17 C 4.267793 2.849295 2.966068 3.896468 1.408382 18 H 5.107588 3.525678 3.708622 4.438034 2.232463 19 C 3.941542 3.576030 3.511876 4.663837 1.485120 20 C 4.493555 2.961654 2.500818 4.013861 2.329193 21 O 4.292231 4.455389 4.385089 5.465711 2.501902 22 O 5.236813 3.462728 2.714830 4.340232 3.537485 23 O 4.299178 3.409090 2.917877 4.481347 2.358236 16 17 18 19 20 16 H 0.000000 17 C 2.237166 0.000000 18 H 2.699701 1.093826 0.000000 19 C 2.250598 2.330698 3.337781 0.000000 20 C 3.358421 1.491768 2.246192 2.281573 0.000000 21 O 2.931052 3.539447 4.522142 1.220526 3.407723 22 O 4.546250 2.505660 2.928954 3.409241 1.220165 23 O 3.353364 2.362301 3.335267 1.412128 1.409377 21 22 23 21 O 0.000000 22 O 4.439274 0.000000 23 O 2.235376 2.234914 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 -1.419034 -1.318010 0.046889 2 1 0 -1.307626 -2.402951 -0.115295 3 6 0 -2.322292 -0.582274 -0.719429 4 1 0 -2.933473 -1.066309 -1.494679 5 6 0 -2.274735 0.812401 -0.624104 6 1 0 -2.849380 1.434323 -1.326098 7 6 0 -1.332877 1.386010 0.223975 8 1 0 -1.133311 2.469494 0.185801 9 6 0 -0.915115 0.690671 1.473089 10 1 0 0.149008 0.956795 1.723402 11 1 0 -1.537269 1.092527 2.320392 12 6 0 -1.053236 -0.822573 1.404500 13 1 0 -0.106249 -1.310797 1.761711 14 1 0 -1.871383 -1.152349 2.105145 15 6 0 0.324891 0.726152 -1.091137 16 1 0 -0.051260 1.399992 -1.863470 17 6 0 0.276791 -0.681263 -1.111358 18 1 0 -0.066514 -1.298383 -1.946678 19 6 0 1.469117 1.116254 -0.228496 20 6 0 1.386684 -1.163805 -0.239199 21 8 0 1.976714 2.174664 0.105863 22 8 0 1.807885 -2.261361 0.087548 23 8 0 2.073687 -0.051269 0.286761 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2177159 0.8772412 0.6740089 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 470.2299886645 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000731 0.000525 0.002120 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) = -0.499579940271E-01 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005105309 -0.002059735 0.001886283 2 1 0.000594286 0.000171469 -0.000048635 3 6 0.001790772 -0.000707253 0.000128063 4 1 0.000206116 0.000057787 0.000080556 5 6 0.000859704 0.002021753 0.000701537 6 1 -0.000228810 -0.000009610 0.000302190 7 6 -0.002010876 -0.000619387 0.000137896 8 1 0.000310667 -0.000359805 -0.000022259 9 6 0.001927855 0.000977308 -0.000329936 10 1 -0.000188650 0.000863818 0.000570607 11 1 -0.001148050 -0.000724292 -0.000561210 12 6 0.000087820 0.000339746 -0.000984743 13 1 -0.000034810 -0.000023799 -0.000744277 14 1 0.000512243 -0.000121622 0.000243423 15 6 -0.000186505 -0.002071673 -0.000249139 16 1 0.000390229 -0.000143209 0.000132276 17 6 0.003779208 0.001853504 -0.001996637 18 1 -0.000947027 0.000163661 0.000695315 19 6 0.000486132 -0.000862186 0.000385298 20 6 -0.000353150 0.001502360 -0.000195779 21 8 -0.000223109 -0.000287477 0.000176708 22 8 -0.000134706 -0.000058162 0.000297736 23 8 -0.000384027 0.000096802 -0.000605273 ------------------------------------------------------------------- Cartesian Forces: Max 0.005105309 RMS 0.001143521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002024863 RMS 0.000400461 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 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 --- -0.02588 0.00068 0.00593 0.00797 0.00968 Eigenvalues --- 0.01163 0.01204 0.01553 0.02196 0.02518 Eigenvalues --- 0.02871 0.02902 0.03130 0.03450 0.03626 Eigenvalues --- 0.03668 0.03851 0.03948 0.04083 0.04222 Eigenvalues --- 0.04378 0.04490 0.04985 0.05954 0.06305 Eigenvalues --- 0.07025 0.07234 0.07623 0.08456 0.08660 Eigenvalues --- 0.09177 0.09763 0.10130 0.12449 0.14226 Eigenvalues --- 0.15158 0.16259 0.17841 0.18212 0.24083 Eigenvalues --- 0.29721 0.31272 0.31493 0.31984 0.32236 Eigenvalues --- 0.32401 0.33152 0.34108 0.34904 0.35600 Eigenvalues --- 0.36096 0.36288 0.36494 0.37997 0.41294 Eigenvalues --- 0.42457 0.43069 0.45559 0.56220 0.60740 Eigenvalues --- 0.72700 1.18923 1.19958 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D65 D67 1 -0.47762 -0.39146 0.17740 -0.17629 -0.17358 D82 D73 D74 D81 A38 1 -0.15866 0.15540 0.15108 -0.15005 0.14734 RFO step: Lambda0=2.478204056D-04 Lambda=-1.31214137D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05184423 RMS(Int)= 0.00213034 Iteration 2 RMS(Cart)= 0.00235208 RMS(Int)= 0.00054256 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00054256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08368 -0.00009 0.00000 -0.00308 -0.00308 2.08061 R2 2.63508 -0.00123 0.00000 -0.00078 -0.00040 2.63468 R3 2.81713 -0.00064 0.00000 -0.00662 -0.00672 2.81041 R4 4.06305 0.00202 0.00000 0.06259 0.06262 4.12567 R5 2.07771 -0.00020 0.00000 -0.00012 -0.00012 2.07759 R6 2.64323 0.00106 0.00000 -0.01068 -0.00995 2.63328 R7 2.07853 -0.00008 0.00000 -0.00109 -0.00109 2.07743 R8 2.62894 -0.00147 0.00000 0.01437 0.01467 2.64361 R9 2.08318 -0.00030 0.00000 0.00118 0.00118 2.08436 R10 2.81455 -0.00072 0.00000 0.00359 0.00339 2.81794 R11 4.18869 0.00108 0.00000 -0.16233 -0.16257 4.02612 R12 2.12612 0.00017 0.00000 -0.00264 -0.00264 2.12348 R13 2.12667 -0.00007 0.00000 0.00132 0.00132 2.12799 R14 2.87443 0.00041 0.00000 0.00286 0.00248 2.87691 R15 2.12352 -0.00026 0.00000 -0.00060 -0.00060 2.12293 R16 2.12879 -0.00017 0.00000 0.00019 0.00019 2.12898 R17 2.06322 -0.00032 0.00000 0.00354 0.00354 2.06676 R18 2.66146 -0.00168 0.00000 0.00901 0.00892 2.67038 R19 2.80647 0.00003 0.00000 0.00925 0.00943 2.81590 R20 2.06703 -0.00031 0.00000 -0.00513 -0.00513 2.06190 R21 2.81903 -0.00065 0.00000 -0.01412 -0.01414 2.80489 R22 2.30646 -0.00031 0.00000 0.00016 0.00016 2.30662 R23 2.66853 -0.00109 0.00000 -0.01034 -0.01049 2.65804 R24 2.30578 0.00009 0.00000 0.00204 0.00204 2.30782 R25 2.66334 -0.00086 0.00000 0.00141 0.00114 2.66447 A1 2.09876 0.00033 0.00000 0.00944 0.00959 2.10835 A2 2.02212 0.00008 0.00000 -0.00117 -0.00126 2.02086 A3 1.70366 0.00008 0.00000 0.00298 0.00256 1.70622 A4 2.07609 -0.00010 0.00000 0.01393 0.01233 2.08843 A5 1.62943 -0.00010 0.00000 -0.00530 -0.00494 1.62449 A6 1.77075 -0.00067 0.00000 -0.04845 -0.04812 1.72263 A7 2.11215 -0.00011 0.00000 -0.00622 -0.00597 2.10618 A8 2.05626 0.00015 0.00000 0.00755 0.00701 2.06327 A9 2.10124 -0.00002 0.00000 0.00017 0.00043 2.10167 A10 2.09732 0.00002 0.00000 0.00781 0.00809 2.10541 A11 2.06654 -0.00001 0.00000 -0.00676 -0.00740 2.05914 A12 2.10557 0.00000 0.00000 0.00162 0.00186 2.10743 A13 2.10216 -0.00006 0.00000 0.00105 0.00063 2.10279 A14 2.10443 0.00030 0.00000 -0.01942 -0.02182 2.08261 A15 1.59271 0.00012 0.00000 0.03524 0.03589 1.62860 A16 2.02320 -0.00022 0.00000 -0.00639 -0.00661 2.01659 A17 1.70788 0.00015 0.00000 -0.00174 -0.00186 1.70602 A18 1.72018 -0.00033 0.00000 0.03736 0.03763 1.75781 A19 1.91926 -0.00016 0.00000 0.00023 0.00108 1.92033 A20 1.88563 0.00007 0.00000 -0.01294 -0.01257 1.87307 A21 1.98359 -0.00030 0.00000 -0.00769 -0.01070 1.97289 A22 1.84513 0.00010 0.00000 0.02081 0.02060 1.86573 A23 1.90841 0.00067 0.00000 0.02458 0.02573 1.93414 A24 1.91664 -0.00037 0.00000 -0.02356 -0.02333 1.89332 A25 1.97574 0.00040 0.00000 0.01516 0.01248 1.98823 A26 1.93038 -0.00035 0.00000 -0.00736 -0.00653 1.92385 A27 1.86598 -0.00009 0.00000 0.00287 0.00358 1.86956 A28 1.91918 0.00009 0.00000 0.00201 0.00306 1.92224 A29 1.90619 -0.00014 0.00000 -0.00366 -0.00320 1.90298 A30 1.86204 0.00006 0.00000 -0.01055 -0.01096 1.85109 A31 1.54910 -0.00004 0.00000 0.03957 0.04029 1.58939 A32 1.85508 0.00022 0.00000 0.03664 0.03642 1.89150 A33 1.72481 -0.00013 0.00000 -0.00081 -0.00063 1.72418 A34 2.20785 -0.00002 0.00000 -0.02221 -0.02408 2.18377 A35 2.11089 0.00005 0.00000 -0.00750 -0.00883 2.10206 A36 1.87250 -0.00005 0.00000 -0.00614 -0.00656 1.86594 A37 1.89141 0.00000 0.00000 -0.03105 -0.03136 1.86006 A38 1.56755 -0.00032 0.00000 0.02322 0.02310 1.59065 A39 1.74780 -0.00010 0.00000 0.00554 0.00540 1.75319 A40 2.19627 0.00004 0.00000 -0.01132 -0.01121 2.18506 A41 1.86444 -0.00006 0.00000 0.00052 0.00074 1.86518 A42 2.09150 0.00026 0.00000 0.01203 0.01179 2.10329 A43 2.35651 0.00002 0.00000 -0.00451 -0.00472 2.35179 A44 1.90141 0.00012 0.00000 0.00152 0.00180 1.90321 A45 2.02523 -0.00014 0.00000 0.00312 0.00291 2.02814 A46 2.35232 -0.00014 0.00000 0.00156 0.00152 2.35383 A47 1.90235 0.00036 0.00000 0.00453 0.00454 1.90689 A48 2.02846 -0.00021 0.00000 -0.00596 -0.00600 2.02246 A49 1.88366 -0.00037 0.00000 -0.00024 -0.00036 1.88330 D1 -0.00230 0.00022 0.00000 0.02869 0.02886 0.02656 D2 -2.96850 0.00009 0.00000 0.01899 0.01910 -2.94941 D3 -2.69204 -0.00055 0.00000 -0.02590 -0.02603 -2.71807 D4 0.62494 -0.00068 0.00000 -0.03560 -0.03579 0.58915 D5 1.75747 0.00031 0.00000 0.03059 0.03048 1.78794 D6 -1.20873 0.00017 0.00000 0.02090 0.02072 -1.18802 D7 2.90735 -0.00019 0.00000 0.05085 0.05124 2.95859 D8 0.74467 -0.00034 0.00000 0.04263 0.04297 0.78764 D9 -1.27610 -0.00018 0.00000 0.05737 0.05732 -1.21877 D10 -0.66675 0.00061 0.00000 0.10558 0.10601 -0.56074 D11 -2.82943 0.00046 0.00000 0.09736 0.09774 -2.73169 D12 1.43299 0.00062 0.00000 0.11210 0.11209 1.54508 D13 1.08549 0.00007 0.00000 0.07455 0.07473 1.16022 D14 -1.07719 -0.00009 0.00000 0.06632 0.06647 -1.01072 D15 -3.09796 0.00007 0.00000 0.08106 0.08082 -3.01714 D16 3.10929 0.00008 0.00000 0.02263 0.02250 3.13179 D17 0.87504 0.00017 0.00000 0.03311 0.03322 0.90825 D18 -1.22492 -0.00002 0.00000 0.01550 0.01552 -1.20940 D19 0.99519 -0.00025 0.00000 0.01357 0.01328 1.00847 D20 -1.23907 -0.00016 0.00000 0.02405 0.02400 -1.21507 D21 2.94416 -0.00035 0.00000 0.00644 0.00630 2.95046 D22 -1.10691 0.00001 0.00000 0.00962 0.00995 -1.09696 D23 2.94202 0.00010 0.00000 0.02010 0.02067 2.96269 D24 0.84206 -0.00009 0.00000 0.00249 0.00297 0.84503 D25 2.96677 0.00026 0.00000 0.03111 0.03125 2.99802 D26 0.00148 0.00014 0.00000 0.01400 0.01404 0.01552 D27 -0.00057 0.00014 0.00000 0.02216 0.02219 0.02162 D28 -2.96586 0.00002 0.00000 0.00504 0.00498 -2.96089 D29 2.93868 0.00010 0.00000 0.01734 0.01747 2.95615 D30 -0.56214 0.00013 0.00000 -0.06433 -0.06391 -0.62604 D31 1.19560 -0.00014 0.00000 -0.00192 -0.00218 1.19342 D32 -0.02575 -0.00002 0.00000 -0.00051 -0.00041 -0.02616 D33 2.75662 0.00001 0.00000 -0.08218 -0.08179 2.67483 D34 -1.76883 -0.00026 0.00000 -0.01977 -0.02006 -1.78888 D35 2.61554 0.00040 0.00000 0.15931 0.15862 2.77415 D36 -1.66182 0.00048 0.00000 0.17701 0.17667 -1.48515 D37 0.46975 -0.00014 0.00000 0.13254 0.13188 0.60163 D38 -0.86976 0.00045 0.00000 0.08280 0.08276 -0.78700 D39 1.13607 0.00053 0.00000 0.10050 0.10081 1.23688 D40 -3.01555 -0.00009 0.00000 0.05604 0.05602 -2.95952 D41 0.92983 0.00039 0.00000 0.09905 0.09890 1.02873 D42 2.93566 0.00047 0.00000 0.11675 0.11695 3.05261 D43 -1.21596 -0.00015 0.00000 0.07229 0.07217 -1.14379 D44 1.14864 -0.00003 0.00000 0.02254 0.02311 1.17175 D45 -1.08265 -0.00004 0.00000 0.02482 0.02440 -1.05826 D46 -3.02026 0.00001 0.00000 0.02153 0.02133 -2.99893 D47 -0.96276 -0.00001 0.00000 0.01553 0.01609 -0.94667 D48 3.08913 -0.00001 0.00000 0.01781 0.01738 3.10651 D49 1.15153 0.00003 0.00000 0.01453 0.01431 1.16584 D50 -3.01945 0.00027 0.00000 0.01379 0.01426 -3.00518 D51 1.03245 0.00026 0.00000 0.01607 0.01555 1.04800 D52 -0.90516 0.00030 0.00000 0.01279 0.01249 -0.89267 D53 0.12377 -0.00010 0.00000 -0.14464 -0.14485 -0.02108 D54 2.29257 -0.00019 0.00000 -0.14166 -0.14183 2.15074 D55 -1.95292 -0.00015 0.00000 -0.15539 -0.15517 -2.10809 D56 -2.02796 -0.00019 0.00000 -0.15804 -0.15809 -2.18606 D57 0.14084 -0.00028 0.00000 -0.15506 -0.15508 -0.01424 D58 2.17853 -0.00024 0.00000 -0.16879 -0.16842 2.01012 D59 2.23807 -0.00048 0.00000 -0.18378 -0.18406 2.05401 D60 -1.87631 -0.00057 0.00000 -0.18080 -0.18105 -2.05736 D61 0.16138 -0.00053 0.00000 -0.19453 -0.19438 -0.03300 D62 0.05161 0.00007 0.00000 -0.02185 -0.02195 0.02966 D63 1.86025 -0.00034 0.00000 -0.02222 -0.02233 1.83793 D64 -1.81785 0.00021 0.00000 -0.01536 -0.01542 -1.83327 D65 -1.70841 -0.00005 0.00000 -0.09395 -0.09324 -1.80166 D66 0.10023 -0.00045 0.00000 -0.09432 -0.09362 0.00661 D67 2.70531 0.00009 0.00000 -0.08746 -0.08671 2.61861 D68 1.88368 -0.00001 0.00000 -0.01046 -0.01061 1.87307 D69 -2.59087 -0.00041 0.00000 -0.01083 -0.01098 -2.60185 D70 0.01422 0.00013 0.00000 -0.00397 -0.00407 0.01015 D71 -1.25317 0.00020 0.00000 0.06342 0.06311 -1.19006 D72 1.89760 0.00011 0.00000 0.04372 0.04355 1.94115 D73 0.38515 0.00009 0.00000 0.10824 0.10849 0.49364 D74 -2.74726 -0.00001 0.00000 0.08854 0.08893 -2.65834 D75 3.10638 0.00003 0.00000 0.02574 0.02573 3.13211 D76 -0.02603 -0.00006 0.00000 0.00604 0.00617 -0.01987 D77 1.18583 -0.00022 0.00000 0.01779 0.01796 1.20379 D78 -1.96781 -0.00010 0.00000 0.03209 0.03248 -1.93533 D79 -3.12750 -0.00028 0.00000 -0.01376 -0.01389 -3.14139 D80 0.00206 -0.00016 0.00000 0.00055 0.00062 0.00268 D81 -0.48392 0.00015 0.00000 -0.01568 -0.01560 -0.49952 D82 2.64564 0.00027 0.00000 -0.00137 -0.00109 2.64455 D83 0.02721 -0.00005 0.00000 -0.00562 -0.00571 0.02150 D84 -3.10716 -0.00012 0.00000 -0.02107 -0.02115 -3.12831 D85 -0.01834 0.00012 0.00000 0.00314 0.00317 -0.01517 D86 3.11372 0.00022 0.00000 0.01450 0.01465 3.12837 Item Value Threshold Converged? Maximum Force 0.002025 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.241337 0.001800 NO RMS Displacement 0.051930 0.001200 NO Predicted change in Energy=-8.868787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.452996 -1.341190 0.183202 2 1 0 -1.321001 -2.429880 0.085457 3 6 0 -2.384215 -0.661716 -0.601006 4 1 0 -3.020784 -1.205597 -1.313524 5 6 0 -2.348934 0.731296 -0.607269 6 1 0 -2.971077 1.304200 -1.309583 7 6 0 -1.367024 1.366428 0.160511 8 1 0 -1.186617 2.449290 0.053447 9 6 0 -0.966796 0.774228 1.469238 10 1 0 0.049285 1.150387 1.767196 11 1 0 -1.694266 1.148516 2.243034 12 6 0 -1.001976 -0.747761 1.470138 13 1 0 0.004321 -1.157691 1.755380 14 1 0 -1.718255 -1.098228 2.265976 15 6 0 0.222166 0.685988 -1.084735 16 1 0 -0.133952 1.305640 -1.912596 17 6 0 0.225908 -0.727034 -1.069993 18 1 0 -0.120303 -1.365350 -1.884370 19 6 0 1.372780 1.131221 -0.249107 20 6 0 1.366022 -1.145807 -0.216841 21 8 0 1.835243 2.215151 0.068884 22 8 0 1.828682 -2.219274 0.136792 23 8 0 2.027392 -0.000003 0.270766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101010 0.000000 3 C 1.394215 2.174410 0.000000 4 H 2.171758 2.518984 1.099413 0.000000 5 C 2.392226 3.395518 1.393472 2.168347 0.000000 6 H 3.395742 4.314191 2.170556 2.510292 1.099330 7 C 2.709078 3.797328 2.393314 3.394556 1.398937 8 H 3.802043 4.881125 3.397191 4.311725 2.176931 9 C 2.522949 3.508079 2.890834 3.985265 2.494801 10 H 3.312679 4.186197 3.848899 4.946395 3.400761 11 H 3.240332 4.195162 3.441153 4.466609 2.954131 12 C 1.487206 2.201964 2.491511 3.469002 2.884012 13 H 2.151555 2.482657 3.391703 4.309492 3.832517 14 H 2.113608 2.585685 2.975505 3.810633 3.464167 15 C 2.919467 3.668698 2.973806 3.761271 2.615450 16 H 3.624633 4.399479 3.264114 3.872854 2.634368 17 C 2.183210 2.574427 2.652726 3.290796 2.995104 18 H 2.459982 2.540692 2.695815 2.960435 3.315675 19 C 3.779513 4.477703 4.177735 5.088920 3.760236 20 C 2.853958 2.993379 3.800816 4.522207 4.180532 21 O 4.844909 5.615911 5.150624 6.098652 4.490695 22 O 3.397440 3.157134 4.551794 5.162197 5.168361 23 O 3.730892 4.141301 4.545341 5.426556 4.523049 6 7 8 9 10 6 H 0.000000 7 C 2.176703 0.000000 8 H 2.520591 1.102995 0.000000 9 C 3.466968 1.491191 2.204227 0.000000 10 H 4.314258 2.152683 2.480229 1.123697 0.000000 11 H 3.778303 2.119310 2.596923 1.126084 1.807317 12 C 3.976777 2.513598 3.501748 1.522395 2.190059 13 H 4.930304 3.285631 4.162357 2.181113 2.308546 14 H 4.486184 3.260502 4.214594 2.169234 2.903317 15 C 3.260298 2.130531 2.527719 2.818545 2.894662 16 H 2.900501 2.412869 2.506266 3.523185 3.687622 17 C 3.795265 2.904162 3.653270 3.181827 3.406692 18 H 3.947631 3.632968 4.409494 4.067066 4.437525 19 C 4.474777 2.780223 2.894713 2.924683 2.411946 20 C 5.099711 3.731389 4.417437 3.459976 3.307977 21 O 5.082392 3.314097 3.030956 3.447995 2.684703 22 O 6.127362 4.803161 5.558279 4.307106 4.144766 23 O 5.402143 3.660786 4.046742 3.316765 2.734156 11 12 13 14 15 11 H 0.000000 12 C 2.161596 0.000000 13 H 2.905442 1.123405 0.000000 14 H 2.246989 1.126606 1.797641 0.000000 15 C 3.867906 3.175144 3.393061 4.263324 0.000000 16 H 4.441681 4.051273 4.420539 5.074354 1.093683 17 C 4.263907 2.821417 2.866582 3.878949 1.413104 18 H 5.082553 3.522994 3.647798 4.455353 2.228158 19 C 3.951941 3.482218 3.336130 4.566244 1.490108 20 C 4.547556 2.934579 2.396670 3.959723 2.327471 21 O 4.280429 4.334993 4.191969 5.332264 2.504235 22 O 5.309372 3.457714 2.659902 4.286133 3.537452 23 O 4.365739 3.342859 2.763537 4.383701 2.359409 16 17 18 19 20 16 H 0.000000 17 C 2.229629 0.000000 18 H 2.671174 1.091109 0.000000 19 C 2.251191 2.332870 3.337102 0.000000 20 C 3.336930 1.484284 2.244552 2.277267 0.000000 21 O 2.937890 3.541673 4.523200 1.220612 3.405561 22 O 4.525146 2.500398 2.934762 3.403319 1.221246 23 O 3.338141 2.360414 3.334873 1.406575 1.409978 21 22 23 21 O 0.000000 22 O 4.434949 0.000000 23 O 2.232619 2.232173 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 -1.399872 -1.354468 0.120949 2 1 0 -1.262117 -2.440768 0.006059 3 6 0 -2.325701 -0.665570 -0.661415 4 1 0 -2.952337 -1.199835 -1.389836 5 6 0 -2.296415 0.727480 -0.643542 6 1 0 -2.913592 1.309713 -1.342559 7 6 0 -1.325442 1.353476 0.145359 8 1 0 -1.148626 2.438753 0.058706 9 6 0 -0.936487 0.740655 1.447978 10 1 0 0.074743 1.115896 1.763098 11 1 0 -1.673712 1.098620 2.220264 12 6 0 -0.965055 -0.781259 1.422544 13 1 0 0.039946 -1.191809 1.711438 14 1 0 -1.688170 -1.148269 2.204625 15 6 0 0.279757 0.701062 -1.094340 16 1 0 -0.070288 1.333292 -1.915252 17 6 0 0.289489 -0.711978 -1.103661 18 1 0 -0.045321 -1.337710 -1.932443 19 6 0 1.419533 1.136732 -0.239049 20 6 0 1.422339 -1.140524 -0.245699 21 8 0 1.873892 2.216983 0.102284 22 8 0 1.885902 -2.217943 0.094474 23 8 0 2.073532 -0.000479 0.268387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2234157 0.8849650 0.6775195 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 470.9970622099 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 0.012719 -0.003793 -0.014083 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.502599228702E-01 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007212857 0.000717236 -0.002829056 2 1 -0.000197025 -0.000666689 -0.000513028 3 6 -0.002373956 0.001710946 -0.002376441 4 1 -0.000453487 -0.000147379 0.000179795 5 6 -0.001321717 -0.001116696 -0.000266385 6 1 0.000336041 0.000015746 -0.000314951 7 6 0.003206414 0.000299908 -0.001214005 8 1 -0.000484328 -0.000061240 -0.000198508 9 6 -0.002141385 -0.001086422 -0.001338369 10 1 -0.000345113 -0.001050208 0.000618075 11 1 0.000765961 0.001081637 0.000270824 12 6 0.000466319 -0.000306872 0.003421829 13 1 0.000528496 0.000022237 0.000232159 14 1 -0.000036729 0.000146586 0.000319073 15 6 -0.001849741 0.004780479 0.001337711 16 1 0.000750255 0.000256091 -0.000069864 17 6 -0.004378076 -0.001462329 0.002036403 18 1 -0.001251850 -0.001321044 0.000314498 19 6 -0.001141491 0.001050717 -0.000540083 20 6 0.001453593 -0.003193105 0.001048136 21 8 0.000307983 0.000407795 -0.000277734 22 8 -0.000117357 0.000558068 -0.000285888 23 8 0.001064338 -0.000635462 0.000445808 ------------------------------------------------------------------- Cartesian Forces: Max 0.007212857 RMS 0.001662798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004765765 RMS 0.000770252 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 39 40 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 --- -0.02348 0.00282 0.00598 0.00746 0.00882 Eigenvalues --- 0.01046 0.01202 0.01555 0.02179 0.02524 Eigenvalues --- 0.02899 0.02927 0.03134 0.03460 0.03599 Eigenvalues --- 0.03641 0.03903 0.03965 0.04088 0.04177 Eigenvalues --- 0.04418 0.04560 0.05033 0.06049 0.06506 Eigenvalues --- 0.07035 0.07208 0.07621 0.08523 0.08701 Eigenvalues --- 0.09231 0.09807 0.10075 0.12536 0.14275 Eigenvalues --- 0.15249 0.16284 0.17860 0.18332 0.24169 Eigenvalues --- 0.29781 0.31291 0.31504 0.31986 0.32237 Eigenvalues --- 0.32400 0.33157 0.34111 0.34939 0.35612 Eigenvalues --- 0.36128 0.36321 0.36504 0.38024 0.41298 Eigenvalues --- 0.42504 0.43086 0.45592 0.56362 0.60762 Eigenvalues --- 0.72764 1.18924 1.19966 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D65 D73 1 0.46133 0.42963 0.19959 0.18699 -0.18099 D74 D69 D37 D82 D36 1 -0.17830 -0.13830 -0.13091 0.12302 -0.12036 RFO step: Lambda0=7.360667636D-04 Lambda=-8.54467422D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02145679 RMS(Int)= 0.00034475 Iteration 2 RMS(Cart)= 0.00035956 RMS(Int)= 0.00011976 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08061 0.00068 0.00000 0.00204 0.00204 2.08265 R2 2.63468 0.00353 0.00000 -0.00023 -0.00017 2.63452 R3 2.81041 0.00235 0.00000 0.00407 0.00406 2.81447 R4 4.12567 -0.00477 0.00000 -0.00062 -0.00059 4.12508 R5 2.07759 0.00022 0.00000 0.00019 0.00019 2.07778 R6 2.63328 -0.00062 0.00000 0.00729 0.00745 2.64073 R7 2.07743 0.00002 0.00000 0.00047 0.00047 2.07791 R8 2.64361 0.00129 0.00000 -0.01165 -0.01157 2.63204 R9 2.08436 -0.00012 0.00000 -0.00169 -0.00169 2.08267 R10 2.81794 0.00088 0.00000 -0.00229 -0.00234 2.81560 R11 4.02612 -0.00216 0.00000 0.08468 0.08460 4.11072 R12 2.12348 -0.00050 0.00000 0.00083 0.00083 2.12431 R13 2.12799 0.00005 0.00000 0.00009 0.00009 2.12808 R14 2.87691 0.00000 0.00000 -0.00089 -0.00097 2.87594 R15 2.12293 0.00052 0.00000 0.00099 0.00099 2.12392 R16 2.12898 0.00020 0.00000 -0.00066 -0.00066 2.12832 R17 2.06676 -0.00005 0.00000 -0.00295 -0.00295 2.06382 R18 2.67038 0.00344 0.00000 -0.00683 -0.00682 2.66356 R19 2.81590 -0.00018 0.00000 -0.00500 -0.00495 2.81095 R20 2.06190 0.00094 0.00000 0.00288 0.00288 2.06478 R21 2.80489 0.00197 0.00000 0.00907 0.00908 2.81397 R22 2.30662 0.00041 0.00000 -0.00024 -0.00024 2.30638 R23 2.65804 0.00201 0.00000 0.00632 0.00625 2.66430 R24 2.30782 -0.00062 0.00000 -0.00165 -0.00165 2.30617 R25 2.66447 0.00093 0.00000 -0.00068 -0.00077 2.66370 A1 2.10835 -0.00033 0.00000 -0.00601 -0.00592 2.10243 A2 2.02086 0.00011 0.00000 0.00325 0.00327 2.02413 A3 1.70622 -0.00024 0.00000 -0.00413 -0.00421 1.70200 A4 2.08843 0.00007 0.00000 -0.00002 -0.00016 2.08826 A5 1.62449 -0.00046 0.00000 -0.00241 -0.00245 1.62204 A6 1.72263 0.00111 0.00000 0.01385 0.01393 1.73656 A7 2.10618 0.00011 0.00000 0.00230 0.00235 2.10853 A8 2.06327 -0.00023 0.00000 -0.00107 -0.00118 2.06209 A9 2.10167 0.00012 0.00000 -0.00195 -0.00190 2.09976 A10 2.10541 0.00006 0.00000 -0.00502 -0.00499 2.10042 A11 2.05914 -0.00003 0.00000 0.00282 0.00272 2.06186 A12 2.10743 -0.00005 0.00000 0.00106 0.00110 2.10853 A13 2.10279 -0.00014 0.00000 0.00247 0.00221 2.10500 A14 2.08261 -0.00020 0.00000 0.00975 0.00933 2.09194 A15 1.62860 -0.00017 0.00000 -0.01843 -0.01840 1.61020 A16 2.01659 0.00026 0.00000 0.00457 0.00435 2.02094 A17 1.70602 -0.00012 0.00000 -0.00931 -0.00929 1.69673 A18 1.75781 0.00048 0.00000 -0.01163 -0.01150 1.74631 A19 1.92033 0.00038 0.00000 0.00328 0.00341 1.92375 A20 1.87307 -0.00063 0.00000 0.00009 0.00003 1.87309 A21 1.97289 0.00127 0.00000 0.01053 0.01020 1.98308 A22 1.86573 -0.00019 0.00000 -0.01085 -0.01085 1.85488 A23 1.93414 -0.00142 0.00000 -0.01599 -0.01583 1.91830 A24 1.89332 0.00055 0.00000 0.01245 0.01241 1.90572 A25 1.98823 -0.00137 0.00000 -0.00782 -0.00806 1.98016 A26 1.92385 0.00063 0.00000 0.00090 0.00094 1.92479 A27 1.86956 0.00054 0.00000 0.00332 0.00339 1.87295 A28 1.92224 0.00016 0.00000 -0.00150 -0.00139 1.92085 A29 1.90298 0.00033 0.00000 0.00167 0.00169 1.90467 A30 1.85109 -0.00021 0.00000 0.00448 0.00444 1.85553 A31 1.58939 0.00005 0.00000 -0.01986 -0.01962 1.56977 A32 1.89150 -0.00079 0.00000 -0.01810 -0.01816 1.87334 A33 1.72418 0.00095 0.00000 -0.00468 -0.00466 1.71951 A34 2.18377 0.00042 0.00000 0.01723 0.01673 2.20050 A35 2.10206 -0.00029 0.00000 0.00308 0.00263 2.10469 A36 1.86594 -0.00023 0.00000 0.00312 0.00301 1.86895 A37 1.86006 0.00071 0.00000 0.01439 0.01438 1.87443 A38 1.59065 -0.00085 0.00000 -0.04438 -0.04428 1.54638 A39 1.75319 0.00007 0.00000 -0.00100 -0.00111 1.75209 A40 2.18506 0.00040 0.00000 0.02038 0.02027 2.20532 A41 1.86518 0.00002 0.00000 0.00084 0.00087 1.86605 A42 2.10329 -0.00037 0.00000 -0.00292 -0.00349 2.09980 A43 2.35179 -0.00023 0.00000 0.00226 0.00218 2.35397 A44 1.90321 0.00019 0.00000 -0.00058 -0.00050 1.90271 A45 2.02814 0.00004 0.00000 -0.00157 -0.00164 2.02650 A46 2.35383 0.00035 0.00000 -0.00031 -0.00033 2.35351 A47 1.90689 -0.00063 0.00000 -0.00354 -0.00351 1.90338 A48 2.02246 0.00028 0.00000 0.00386 0.00384 2.02630 A49 1.88330 0.00065 0.00000 0.00027 0.00023 1.88353 D1 0.02656 0.00025 0.00000 -0.00619 -0.00617 0.02039 D2 -2.94941 0.00021 0.00000 -0.00113 -0.00108 -2.95049 D3 -2.71807 0.00067 0.00000 0.00113 0.00114 -2.71693 D4 0.58915 0.00063 0.00000 0.00619 0.00623 0.59538 D5 1.78794 -0.00037 0.00000 -0.01356 -0.01359 1.77435 D6 -1.18802 -0.00040 0.00000 -0.00850 -0.00851 -1.19652 D7 2.95859 0.00011 0.00000 -0.01860 -0.01850 2.94009 D8 0.78764 0.00043 0.00000 -0.01145 -0.01140 0.77624 D9 -1.21877 0.00005 0.00000 -0.01904 -0.01902 -1.23779 D10 -0.56074 -0.00038 0.00000 -0.02758 -0.02749 -0.58823 D11 -2.73169 -0.00007 0.00000 -0.02042 -0.02039 -2.75208 D12 1.54508 -0.00044 0.00000 -0.02801 -0.02801 1.51707 D13 1.16022 -0.00024 0.00000 -0.02212 -0.02204 1.13818 D14 -1.01072 0.00008 0.00000 -0.01497 -0.01494 -1.02566 D15 -3.01714 -0.00030 0.00000 -0.02255 -0.02256 -3.03970 D16 3.13179 -0.00014 0.00000 -0.01887 -0.01893 3.11286 D17 0.90825 -0.00042 0.00000 -0.02708 -0.02699 0.88126 D18 -1.20940 0.00013 0.00000 -0.01383 -0.01387 -1.22327 D19 1.00847 0.00032 0.00000 -0.01167 -0.01183 0.99664 D20 -1.21507 0.00004 0.00000 -0.01988 -0.01988 -1.23495 D21 2.95046 0.00060 0.00000 -0.00663 -0.00676 2.94370 D22 -1.09696 0.00018 0.00000 -0.01326 -0.01330 -1.11026 D23 2.96269 -0.00011 0.00000 -0.02147 -0.02136 2.94133 D24 0.84503 0.00045 0.00000 -0.00822 -0.00823 0.83679 D25 2.99802 -0.00021 0.00000 -0.01354 -0.01355 2.98447 D26 0.01552 0.00001 0.00000 -0.00557 -0.00557 0.00995 D27 0.02162 -0.00024 0.00000 -0.00891 -0.00891 0.01270 D28 -2.96089 -0.00003 0.00000 -0.00094 -0.00092 -2.96181 D29 2.95615 -0.00012 0.00000 -0.01466 -0.01473 2.94142 D30 -0.62604 -0.00026 0.00000 0.02963 0.02963 -0.59641 D31 1.19342 0.00015 0.00000 0.00710 0.00701 1.20044 D32 -0.02616 0.00008 0.00000 -0.00610 -0.00612 -0.03228 D33 2.67483 -0.00006 0.00000 0.03819 0.03824 2.71307 D34 -1.78888 0.00035 0.00000 0.01566 0.01562 -1.77327 D35 2.77415 -0.00009 0.00000 -0.05995 -0.06007 2.71408 D36 -1.48515 -0.00046 0.00000 -0.07106 -0.07115 -1.55630 D37 0.60163 0.00055 0.00000 -0.04923 -0.04939 0.55223 D38 -0.78700 -0.00031 0.00000 -0.01839 -0.01838 -0.80538 D39 1.23688 -0.00069 0.00000 -0.02949 -0.02945 1.20743 D40 -2.95952 0.00033 0.00000 -0.00766 -0.00770 -2.96722 D41 1.02873 -0.00011 0.00000 -0.03396 -0.03394 0.99479 D42 3.05261 -0.00049 0.00000 -0.04506 -0.04501 3.00760 D43 -1.14379 0.00053 0.00000 -0.02323 -0.02326 -1.16705 D44 1.17175 0.00006 0.00000 -0.01351 -0.01335 1.15840 D45 -1.05826 -0.00020 0.00000 -0.01858 -0.01856 -1.07682 D46 -2.99893 -0.00012 0.00000 -0.01471 -0.01474 -3.01367 D47 -0.94667 0.00026 0.00000 -0.01104 -0.01095 -0.95762 D48 3.10651 0.00000 0.00000 -0.01611 -0.01616 3.09035 D49 1.16584 0.00008 0.00000 -0.01225 -0.01234 1.15350 D50 -3.00518 -0.00011 0.00000 -0.01021 -0.01010 -3.01528 D51 1.04800 -0.00037 0.00000 -0.01528 -0.01531 1.03269 D52 -0.89267 -0.00028 0.00000 -0.01142 -0.01149 -0.90416 D53 -0.02108 -0.00002 0.00000 0.04681 0.04674 0.02567 D54 2.15074 -0.00008 0.00000 0.04096 0.04092 2.19166 D55 -2.10809 -0.00005 0.00000 0.04648 0.04647 -2.06162 D56 -2.18606 -0.00037 0.00000 0.04694 0.04693 -2.13913 D57 -0.01424 -0.00043 0.00000 0.04109 0.04111 0.02687 D58 2.01012 -0.00040 0.00000 0.04661 0.04665 2.05677 D59 2.05401 0.00034 0.00000 0.06177 0.06175 2.11577 D60 -2.05736 0.00028 0.00000 0.05591 0.05593 -2.00142 D61 -0.03300 0.00031 0.00000 0.06143 0.06148 0.02848 D62 0.02966 -0.00039 0.00000 0.01589 0.01582 0.04548 D63 1.83793 -0.00074 0.00000 -0.02119 -0.02146 1.81647 D64 -1.83327 -0.00077 0.00000 0.01084 0.01081 -1.82245 D65 -1.80166 -0.00003 0.00000 0.04800 0.04827 -1.75339 D66 0.00661 -0.00039 0.00000 0.01091 0.01099 0.01760 D67 2.61861 -0.00041 0.00000 0.04294 0.04326 2.66187 D68 1.87307 0.00027 0.00000 0.00455 0.00447 1.87754 D69 -2.60185 -0.00008 0.00000 -0.03254 -0.03281 -2.63466 D70 0.01015 -0.00011 0.00000 -0.00051 -0.00054 0.00961 D71 -1.19006 -0.00059 0.00000 -0.03049 -0.03058 -1.22063 D72 1.94115 -0.00038 0.00000 -0.01695 -0.01701 1.92414 D73 0.49364 -0.00001 0.00000 -0.05611 -0.05600 0.43764 D74 -2.65834 0.00020 0.00000 -0.04257 -0.04244 -2.70078 D75 3.13211 -0.00004 0.00000 -0.00991 -0.00993 3.12218 D76 -0.01987 0.00017 0.00000 0.00362 0.00363 -0.01623 D77 1.20379 -0.00056 0.00000 -0.01381 -0.01375 1.19003 D78 -1.93533 -0.00079 0.00000 -0.01828 -0.01822 -1.95355 D79 -3.14139 0.00025 0.00000 0.00175 0.00178 -3.13960 D80 0.00268 0.00002 0.00000 -0.00272 -0.00268 0.00000 D81 -0.49952 0.00050 0.00000 0.04041 0.04028 -0.45924 D82 2.64455 0.00027 0.00000 0.03594 0.03581 2.68036 D83 0.02150 -0.00014 0.00000 -0.00533 -0.00532 0.01618 D84 -3.12831 0.00002 0.00000 0.00542 0.00541 -3.12290 D85 -0.01517 0.00009 0.00000 0.00503 0.00500 -0.01018 D86 3.12837 -0.00009 0.00000 0.00152 0.00147 3.12984 Item Value Threshold Converged? Maximum Force 0.004766 0.000450 NO RMS Force 0.000770 0.000300 NO Maximum Displacement 0.089174 0.001800 NO RMS Displacement 0.021484 0.001200 NO Predicted change in Energy=-6.932738D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450453 -1.342234 0.177315 2 1 0 -1.316983 -2.430706 0.067680 3 6 0 -2.377705 -0.661058 -0.609954 4 1 0 -3.002472 -1.199384 -1.337143 5 6 0 -2.348338 0.736030 -0.603170 6 1 0 -2.958722 1.307972 -1.316886 7 6 0 -1.386411 1.368955 0.180437 8 1 0 -1.200207 2.450175 0.075944 9 6 0 -0.965860 0.760754 1.473954 10 1 0 0.067460 1.107768 1.748748 11 1 0 -1.654769 1.158430 2.271095 12 6 0 -1.020275 -0.760147 1.478965 13 1 0 -0.023322 -1.180508 1.783261 14 1 0 -1.758397 -1.100489 2.258579 15 6 0 0.231944 0.687659 -1.103575 16 1 0 -0.150746 1.310864 -1.914684 17 6 0 0.231266 -0.721395 -1.068249 18 1 0 -0.136860 -1.388759 -1.851163 19 6 0 1.378853 1.145004 -0.274080 20 6 0 1.371860 -1.133722 -0.204298 21 8 0 1.848238 2.232098 0.021695 22 8 0 1.830081 -2.203289 0.163624 23 8 0 2.035420 0.018796 0.262904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102092 0.000000 3 C 1.394127 2.171630 0.000000 4 H 2.173189 2.516060 1.099514 0.000000 5 C 2.394689 3.397345 1.397413 2.170814 0.000000 6 H 3.395748 4.311618 2.171269 2.507819 1.099580 7 C 2.711948 3.801968 2.393394 3.392797 1.392817 8 H 3.802008 4.882285 3.396576 4.308625 2.172025 9 C 2.517670 3.505184 2.890939 3.986502 2.495256 10 H 3.282678 4.154933 3.830281 4.926475 3.392018 11 H 3.267871 4.225048 3.483334 4.516079 2.986781 12 C 1.489353 2.206928 2.493195 3.471671 2.887488 13 H 2.154512 2.485915 3.397121 4.314234 3.843679 14 H 2.117765 2.600838 2.967343 3.806142 3.451151 15 C 2.931144 3.673583 2.978753 3.751924 2.628802 16 H 3.620032 4.391950 3.248099 3.842817 2.622959 17 C 2.182899 2.570827 2.649605 3.279915 2.999124 18 H 2.417109 2.481996 2.662994 2.917501 3.311019 19 C 3.794085 4.491106 4.181675 5.081562 3.763976 20 C 2.855618 2.997668 3.800948 4.519118 4.182695 21 O 4.866357 5.635821 5.160226 6.095154 4.498880 22 O 3.391682 3.156728 4.547787 5.158847 5.165922 23 O 3.743132 4.156534 4.549698 5.424432 4.525686 6 7 8 9 10 6 H 0.000000 7 C 2.172063 0.000000 8 H 2.517335 1.102101 0.000000 9 C 3.472713 1.489952 2.205333 0.000000 10 H 4.312304 2.154428 2.491447 1.124135 0.000000 11 H 3.820506 2.118298 2.587261 1.126133 1.800413 12 C 3.981391 2.520577 3.508135 1.521882 2.178314 13 H 4.941661 3.305574 4.181130 2.180034 2.290336 14 H 4.474976 3.248877 4.205079 2.169788 2.910340 15 C 3.257398 2.175299 2.559060 2.843191 2.887784 16 H 2.870905 2.433059 2.522300 3.528441 3.675541 17 C 3.788954 2.923296 3.662943 3.176896 3.362758 18 H 3.939634 3.646062 4.425140 4.045251 4.385631 19 C 4.464142 2.811303 2.911622 2.949737 2.411010 20 C 5.094473 3.744258 4.420224 3.445359 3.246556 21 O 5.074709 3.351592 3.056717 3.491855 2.723601 22 O 6.119926 4.806977 5.553833 4.280164 4.072168 23 O 5.394364 3.679491 4.051646 3.320365 2.695637 11 12 13 14 15 11 H 0.000000 12 C 2.170481 0.000000 13 H 2.893135 1.123928 0.000000 14 H 2.261329 1.126257 1.800781 0.000000 15 C 3.894832 3.214609 3.448048 4.296861 0.000000 16 H 4.450401 4.069647 4.460715 5.080875 1.092124 17 C 4.271076 2.838337 2.899433 3.894901 1.409497 18 H 5.077916 3.502190 3.642156 4.427466 2.237502 19 C 3.959919 3.529671 3.406868 4.615077 1.487491 20 C 4.532329 2.948769 2.428809 3.983136 2.329278 21 O 4.299259 4.393806 4.272205 5.396073 2.502785 22 O 5.280792 3.455041 2.665410 4.299090 3.537996 23 O 4.353055 3.379767 2.826346 4.430413 2.359485 16 17 18 19 20 16 H 0.000000 17 C 2.234383 0.000000 18 H 2.700407 1.092633 0.000000 19 C 2.249171 2.330473 3.347318 0.000000 20 C 3.349590 1.489087 2.247987 2.279804 0.000000 21 O 2.931582 3.539166 4.534184 1.220483 3.406868 22 O 4.537875 2.503942 2.931157 3.406795 1.220371 23 O 3.345243 2.361106 3.342049 1.409885 1.409569 21 22 23 21 O 0.000000 22 O 4.437694 0.000000 23 O 2.234262 2.233759 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 -1.421249 -1.339292 0.083150 2 1 0 -1.298670 -2.424564 -0.064375 3 6 0 -2.327497 -0.618432 -0.693165 4 1 0 -2.946490 -1.122064 -1.449561 5 6 0 -2.281997 0.777005 -0.634440 6 1 0 -2.873917 1.382142 -1.336236 7 6 0 -1.325736 1.368976 0.187189 8 1 0 -1.125283 2.450942 0.125587 9 6 0 -0.933529 0.708676 1.463956 10 1 0 0.099118 1.032725 1.767785 11 1 0 -1.630730 1.085258 2.264127 12 6 0 -1.005705 -0.810608 1.412056 13 1 0 -0.018827 -1.253997 1.716509 14 1 0 -1.760405 -1.170249 2.166735 15 6 0 0.305397 0.715467 -1.095097 16 1 0 -0.056683 1.372616 -1.888689 17 6 0 0.287752 -0.693821 -1.111728 18 1 0 -0.075240 -1.327490 -1.924469 19 6 0 1.443809 1.128045 -0.231137 20 6 0 1.409170 -1.151451 -0.245486 21 8 0 1.920899 2.197748 0.111936 22 8 0 1.848833 -2.239307 0.090033 23 8 0 2.078349 -0.025031 0.274382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2191308 0.8798087 0.6750155 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 470.4440160310 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.007714 0.002158 0.007002 Ang= -1.22 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) = -0.503895905057E-01 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002694186 0.000450850 -0.000080890 2 1 0.000187169 0.000112061 -0.000004526 3 6 0.001608518 -0.002336754 0.000981985 4 1 -0.000005797 -0.000040865 0.000102391 5 6 0.000188137 0.001302998 0.000352902 6 1 0.000226105 -0.000008666 -0.000194933 7 6 -0.001646375 0.000396900 0.000886366 8 1 -0.000175263 0.000191108 0.000028514 9 6 0.000337821 0.000188638 -0.000205762 10 1 -0.000036196 0.000150159 0.000069706 11 1 -0.000039055 -0.000036711 -0.000072839 12 6 0.000109527 -0.000000959 -0.000351618 13 1 0.000043457 0.000008809 -0.000078969 14 1 0.000024250 -0.000092368 -0.000037408 15 6 0.001291995 -0.002890338 -0.000950619 16 1 -0.000136500 0.000177945 0.000000864 17 6 0.001244639 0.002023046 -0.000715480 18 1 -0.000211895 0.000376700 0.000148823 19 6 0.000410733 -0.000198694 0.000300773 20 6 -0.000836461 0.000284112 -0.000131627 21 8 -0.000040680 0.000014837 0.000002273 22 8 0.000191691 -0.000231289 -0.000047191 23 8 -0.000041635 0.000158482 -0.000002736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002890338 RMS 0.000772253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002100915 RMS 0.000311592 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 39 40 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 --- -0.03365 0.00423 0.00556 0.00730 0.00870 Eigenvalues --- 0.01020 0.01230 0.01549 0.02162 0.02517 Eigenvalues --- 0.02898 0.02910 0.03139 0.03470 0.03603 Eigenvalues --- 0.03646 0.03897 0.03945 0.04066 0.04170 Eigenvalues --- 0.04399 0.04549 0.05016 0.06043 0.06460 Eigenvalues --- 0.07031 0.07192 0.07622 0.08511 0.08686 Eigenvalues --- 0.09208 0.09786 0.10066 0.12507 0.14258 Eigenvalues --- 0.15227 0.16277 0.17849 0.18292 0.24162 Eigenvalues --- 0.29765 0.31294 0.31505 0.31987 0.32236 Eigenvalues --- 0.32400 0.33153 0.34109 0.34950 0.35610 Eigenvalues --- 0.36124 0.36324 0.36504 0.38016 0.41291 Eigenvalues --- 0.42494 0.43082 0.45557 0.56331 0.60779 Eigenvalues --- 0.72732 1.18924 1.19964 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D73 D74 1 -0.51003 -0.41499 -0.19296 0.17352 0.16541 D65 D69 D37 D36 D82 1 -0.16454 0.15965 0.14600 0.13759 -0.13485 RFO step: Lambda0=8.305931420D-05 Lambda=-7.76229724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00869226 RMS(Int)= 0.00002909 Iteration 2 RMS(Cart)= 0.00003626 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08265 -0.00009 0.00000 0.00000 0.00000 2.08265 R2 2.63452 -0.00210 0.00000 -0.00156 -0.00157 2.63295 R3 2.81447 -0.00018 0.00000 0.00022 0.00022 2.81469 R4 4.12508 0.00102 0.00000 -0.01131 -0.01131 4.11377 R5 2.07778 -0.00004 0.00000 0.00003 0.00003 2.07781 R6 2.64073 0.00121 0.00000 -0.00054 -0.00054 2.64019 R7 2.07791 0.00000 0.00000 -0.00021 -0.00021 2.07770 R8 2.63204 -0.00056 0.00000 0.00343 0.00344 2.63548 R9 2.08267 0.00016 0.00000 0.00049 0.00049 2.08315 R10 2.81560 -0.00025 0.00000 0.00007 0.00006 2.81566 R11 4.11072 0.00157 0.00000 -0.01944 -0.01944 4.09128 R12 2.12431 0.00003 0.00000 -0.00011 -0.00011 2.12420 R13 2.12808 -0.00004 0.00000 -0.00001 -0.00001 2.12808 R14 2.87594 0.00023 0.00000 0.00095 0.00095 2.87689 R15 2.12392 0.00001 0.00000 0.00006 0.00006 2.12397 R16 2.12832 -0.00001 0.00000 0.00016 0.00016 2.12848 R17 2.06382 0.00015 0.00000 0.00108 0.00108 2.06490 R18 2.66356 -0.00180 0.00000 -0.00012 -0.00012 2.66345 R19 2.81095 0.00034 0.00000 0.00185 0.00186 2.81281 R20 2.06478 -0.00027 0.00000 -0.00045 -0.00045 2.06433 R21 2.81397 -0.00043 0.00000 -0.00262 -0.00262 2.81134 R22 2.30638 0.00000 0.00000 0.00008 0.00008 2.30646 R23 2.66430 -0.00038 0.00000 -0.00102 -0.00102 2.66328 R24 2.30617 0.00026 0.00000 0.00050 0.00050 2.30667 R25 2.66370 -0.00008 0.00000 0.00074 0.00073 2.66443 A1 2.10243 -0.00014 0.00000 0.00088 0.00087 2.10330 A2 2.02413 0.00003 0.00000 0.00119 0.00118 2.02531 A3 1.70200 -0.00001 0.00000 -0.00543 -0.00542 1.69659 A4 2.08826 0.00018 0.00000 -0.00018 -0.00017 2.08809 A5 1.62204 0.00005 0.00000 -0.00161 -0.00162 1.62042 A6 1.73656 -0.00023 0.00000 0.00221 0.00221 1.73877 A7 2.10853 -0.00016 0.00000 -0.00034 -0.00033 2.10820 A8 2.06209 0.00018 0.00000 -0.00006 -0.00007 2.06203 A9 2.09976 -0.00001 0.00000 0.00070 0.00070 2.10046 A10 2.10042 0.00011 0.00000 0.00097 0.00096 2.10138 A11 2.06186 -0.00018 0.00000 -0.00070 -0.00069 2.06116 A12 2.10853 0.00006 0.00000 -0.00078 -0.00078 2.10774 A13 2.10500 0.00003 0.00000 -0.00145 -0.00148 2.10352 A14 2.09194 0.00003 0.00000 -0.00207 -0.00207 2.08987 A15 1.61020 -0.00012 0.00000 0.00428 0.00428 1.61448 A16 2.02094 -0.00002 0.00000 0.00001 0.00000 2.02094 A17 1.69673 0.00023 0.00000 0.00445 0.00446 1.70119 A18 1.74631 -0.00021 0.00000 0.00031 0.00031 1.74661 A19 1.92375 -0.00002 0.00000 0.00022 0.00022 1.92397 A20 1.87309 0.00005 0.00000 0.00037 0.00037 1.87346 A21 1.98308 -0.00015 0.00000 -0.00109 -0.00111 1.98197 A22 1.85488 -0.00004 0.00000 -0.00049 -0.00049 1.85439 A23 1.91830 0.00016 0.00000 0.00222 0.00222 1.92052 A24 1.90572 0.00000 0.00000 -0.00127 -0.00126 1.90446 A25 1.98016 0.00011 0.00000 0.00021 0.00021 1.98037 A26 1.92479 -0.00002 0.00000 0.00097 0.00097 1.92577 A27 1.87295 -0.00012 0.00000 -0.00139 -0.00139 1.87155 A28 1.92085 -0.00002 0.00000 0.00042 0.00042 1.92126 A29 1.90467 0.00002 0.00000 -0.00013 -0.00012 1.90455 A30 1.85553 0.00003 0.00000 -0.00017 -0.00017 1.85536 A31 1.56977 -0.00002 0.00000 0.00213 0.00215 1.57191 A32 1.87334 0.00005 0.00000 0.00233 0.00230 1.87563 A33 1.71951 -0.00013 0.00000 0.00636 0.00639 1.72590 A34 2.20050 -0.00009 0.00000 -0.00200 -0.00201 2.19849 A35 2.10469 -0.00001 0.00000 -0.00167 -0.00170 2.10299 A36 1.86895 0.00014 0.00000 -0.00152 -0.00154 1.86742 A37 1.87443 0.00020 0.00000 0.00014 0.00011 1.87454 A38 1.54638 -0.00006 0.00000 0.00506 0.00509 1.55147 A39 1.75209 -0.00025 0.00000 -0.00597 -0.00597 1.74612 A40 2.20532 -0.00014 0.00000 -0.00239 -0.00241 2.20292 A41 1.86605 0.00018 0.00000 0.00144 0.00145 1.86751 A42 2.09980 0.00000 0.00000 0.00089 0.00089 2.10069 A43 2.35397 0.00001 0.00000 -0.00084 -0.00085 2.35312 A44 1.90271 -0.00009 0.00000 0.00028 0.00029 1.90300 A45 2.02650 0.00009 0.00000 0.00057 0.00056 2.02706 A46 2.35351 -0.00007 0.00000 0.00090 0.00090 2.35440 A47 1.90338 0.00014 0.00000 -0.00003 -0.00004 1.90334 A48 2.02630 -0.00007 0.00000 -0.00086 -0.00086 2.02544 A49 1.88353 -0.00038 0.00000 -0.00021 -0.00021 1.88332 D1 0.02039 0.00007 0.00000 0.01051 0.01051 0.03090 D2 -2.95049 0.00008 0.00000 0.00843 0.00844 -2.94205 D3 -2.71693 -0.00013 0.00000 0.00490 0.00490 -2.71203 D4 0.59538 -0.00012 0.00000 0.00282 0.00282 0.59821 D5 1.77435 0.00007 0.00000 0.00331 0.00332 1.77767 D6 -1.19652 0.00008 0.00000 0.00123 0.00125 -1.19527 D7 2.94009 -0.00005 0.00000 -0.00480 -0.00481 2.93528 D8 0.77624 -0.00008 0.00000 -0.00627 -0.00627 0.76998 D9 -1.23779 -0.00004 0.00000 -0.00579 -0.00580 -1.24359 D10 -0.58823 0.00010 0.00000 0.00051 0.00051 -0.58772 D11 -2.75208 0.00006 0.00000 -0.00095 -0.00095 -2.75302 D12 1.51707 0.00011 0.00000 -0.00048 -0.00047 1.51660 D13 1.13818 0.00007 0.00000 -0.00010 -0.00012 1.13807 D14 -1.02566 0.00004 0.00000 -0.00156 -0.00157 -1.02724 D15 -3.03970 0.00008 0.00000 -0.00109 -0.00110 -3.04081 D16 3.11286 0.00003 0.00000 0.01213 0.01213 3.12499 D17 0.88126 0.00016 0.00000 0.01275 0.01275 0.89401 D18 -1.22327 0.00019 0.00000 0.01132 0.01132 -1.21195 D19 0.99664 0.00016 0.00000 0.01230 0.01228 1.00892 D20 -1.23495 0.00029 0.00000 0.01291 0.01290 -1.22205 D21 2.94370 0.00032 0.00000 0.01148 0.01147 2.95518 D22 -1.11026 0.00000 0.00000 0.01249 0.01248 -1.09779 D23 2.94133 0.00013 0.00000 0.01310 0.01309 2.95442 D24 0.83679 0.00016 0.00000 0.01167 0.01167 0.84846 D25 2.98447 -0.00014 0.00000 -0.00419 -0.00421 2.98026 D26 0.00995 -0.00004 0.00000 -0.00071 -0.00071 0.00924 D27 0.01270 -0.00011 0.00000 -0.00616 -0.00616 0.00654 D28 -2.96181 -0.00002 0.00000 -0.00268 -0.00267 -2.96448 D29 2.94142 0.00003 0.00000 0.00545 0.00543 2.94685 D30 -0.59641 0.00015 0.00000 -0.00473 -0.00473 -0.60114 D31 1.20044 -0.00016 0.00000 -0.00215 -0.00218 1.19826 D32 -0.03228 0.00012 0.00000 0.00877 0.00876 -0.02352 D33 2.71307 0.00024 0.00000 -0.00140 -0.00139 2.71168 D34 -1.77327 -0.00007 0.00000 0.00117 0.00116 -1.77211 D35 2.71408 -0.00009 0.00000 0.00995 0.00994 2.72402 D36 -1.55630 -0.00011 0.00000 0.00968 0.00968 -1.54662 D37 0.55223 -0.00017 0.00000 0.00766 0.00766 0.55990 D38 -0.80538 0.00004 0.00000 -0.00004 -0.00005 -0.80543 D39 1.20743 0.00001 0.00000 -0.00031 -0.00031 1.20712 D40 -2.96722 -0.00004 0.00000 -0.00233 -0.00233 -2.96955 D41 0.99479 0.00018 0.00000 0.00524 0.00525 1.00004 D42 3.00760 0.00015 0.00000 0.00497 0.00499 3.01259 D43 -1.16705 0.00010 0.00000 0.00295 0.00297 -1.16408 D44 1.15840 0.00010 0.00000 0.01211 0.01211 1.17051 D45 -1.07682 0.00020 0.00000 0.01285 0.01286 -1.06396 D46 -3.01367 0.00008 0.00000 0.01136 0.01135 -3.00231 D47 -0.95762 0.00006 0.00000 0.01230 0.01229 -0.94533 D48 3.09035 0.00016 0.00000 0.01304 0.01304 3.10339 D49 1.15350 0.00004 0.00000 0.01154 0.01153 1.16503 D50 -3.01528 0.00007 0.00000 0.01103 0.01102 -3.00427 D51 1.03269 0.00016 0.00000 0.01176 0.01176 1.04445 D52 -0.90416 0.00005 0.00000 0.01027 0.01026 -0.89390 D53 0.02567 -0.00007 0.00000 -0.00582 -0.00582 0.01985 D54 2.19166 -0.00004 0.00000 -0.00406 -0.00406 2.18760 D55 -2.06162 0.00000 0.00000 -0.00410 -0.00410 -2.06572 D56 -2.13913 -0.00005 0.00000 -0.00701 -0.00701 -2.14614 D57 0.02687 -0.00002 0.00000 -0.00526 -0.00526 0.02161 D58 2.05677 0.00001 0.00000 -0.00530 -0.00530 2.05147 D59 2.11577 -0.00010 0.00000 -0.00695 -0.00695 2.10881 D60 -2.00142 -0.00007 0.00000 -0.00519 -0.00520 -2.00662 D61 0.02848 -0.00003 0.00000 -0.00523 -0.00524 0.02324 D62 0.04548 -0.00003 0.00000 -0.01343 -0.01346 0.03202 D63 1.81647 -0.00002 0.00000 -0.00772 -0.00774 1.80873 D64 -1.82245 0.00009 0.00000 -0.00737 -0.00739 -1.82984 D65 -1.75339 0.00000 0.00000 -0.01721 -0.01721 -1.77059 D66 0.01760 0.00002 0.00000 -0.01149 -0.01149 0.00611 D67 2.66187 0.00013 0.00000 -0.01115 -0.01114 2.65073 D68 1.87754 -0.00010 0.00000 -0.00598 -0.00599 1.87155 D69 -2.63466 -0.00008 0.00000 -0.00026 -0.00027 -2.63493 D70 0.00961 0.00002 0.00000 0.00008 0.00008 0.00969 D71 -1.22063 0.00006 0.00000 0.00280 0.00278 -1.21786 D72 1.92414 0.00001 0.00000 0.00277 0.00275 1.92689 D73 0.43764 -0.00005 0.00000 0.00883 0.00883 0.44646 D74 -2.70078 -0.00010 0.00000 0.00881 0.00880 -2.69198 D75 3.12218 0.00002 0.00000 -0.00177 -0.00176 3.12042 D76 -0.01623 -0.00003 0.00000 -0.00180 -0.00179 -0.01802 D77 1.19003 -0.00007 0.00000 0.00565 0.00567 1.19571 D78 -1.95355 -0.00019 0.00000 0.00343 0.00346 -1.95009 D79 -3.13960 0.00010 0.00000 0.00387 0.00386 -3.13574 D80 0.00000 -0.00001 0.00000 0.00165 0.00164 0.00164 D81 -0.45924 0.00015 0.00000 0.00305 0.00304 -0.45619 D82 2.68036 0.00003 0.00000 0.00083 0.00083 2.68119 D83 0.01618 0.00002 0.00000 0.00284 0.00283 0.01901 D84 -3.12290 -0.00002 0.00000 0.00282 0.00281 -3.12010 D85 -0.01018 -0.00001 0.00000 -0.00278 -0.00277 -0.01295 D86 3.12984 -0.00010 0.00000 -0.00453 -0.00452 3.12532 Item Value Threshold Converged? Maximum Force 0.002101 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.033493 0.001800 NO RMS Displacement 0.008691 0.001200 NO Predicted change in Energy= 2.688206D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444176 -1.341114 0.179545 2 1 0 -1.301709 -2.428320 0.068703 3 6 0 -2.375022 -0.665844 -0.607100 4 1 0 -3.001601 -1.209189 -1.328997 5 6 0 -2.349432 0.731050 -0.605546 6 1 0 -2.959983 1.299499 -1.321737 7 6 0 -1.385932 1.369443 0.174920 8 1 0 -1.206963 2.452000 0.068932 9 6 0 -0.967606 0.767136 1.471948 10 1 0 0.061723 1.122020 1.751391 11 1 0 -1.663020 1.161607 2.265018 12 6 0 -1.014694 -0.754500 1.479528 13 1 0 -0.015905 -1.169976 1.784625 14 1 0 -1.751321 -1.096979 2.259743 15 6 0 0.230032 0.691176 -1.096260 16 1 0 -0.143742 1.319193 -1.908587 17 6 0 0.225716 -0.718013 -1.070316 18 1 0 -0.145802 -1.376946 -1.858419 19 6 0 1.380346 1.138116 -0.264048 20 6 0 1.364546 -1.140731 -0.211466 21 8 0 1.854424 2.221587 0.037648 22 8 0 1.821972 -2.214511 0.145900 23 8 0 2.031750 0.006112 0.265574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102089 0.000000 3 C 1.393296 2.171413 0.000000 4 H 2.172251 2.515846 1.099528 0.000000 5 C 2.393683 3.396168 1.397129 2.170998 0.000000 6 H 3.394754 4.310433 2.171510 2.509044 1.099471 7 C 2.711187 3.800182 2.394211 3.394333 1.394635 8 H 3.802134 4.881240 3.397400 4.310364 2.172977 9 C 2.518361 3.505946 2.890794 3.986012 2.495341 10 H 3.287166 4.158762 3.833622 4.930241 3.394360 11 H 3.265073 4.223970 3.477871 4.508816 2.982731 12 C 1.489472 2.207822 2.492463 3.470210 2.887200 13 H 2.155349 2.486184 3.397048 4.313996 3.843458 14 H 2.116877 2.602936 2.965413 3.801953 3.450987 15 C 2.925893 3.665328 2.977765 3.756195 2.626029 16 H 3.623349 4.392542 3.257737 3.859534 2.628478 17 C 2.176912 2.560380 2.642183 3.274713 2.991185 18 H 2.416682 2.480989 2.653466 2.909298 3.296866 19 C 3.784347 4.474775 4.180280 5.083839 3.767436 20 C 2.842878 2.974104 3.790305 4.507416 4.177618 21 O 4.857338 5.619944 5.161508 6.100731 4.506418 22 O 3.381076 3.131941 4.536533 5.143233 5.161551 23 O 3.728871 4.132454 4.542326 5.417955 4.525389 6 7 8 9 10 6 H 0.000000 7 C 2.173134 0.000000 8 H 2.517001 1.102358 0.000000 9 C 3.472413 1.489984 2.205564 0.000000 10 H 4.313504 2.154572 2.491802 1.124077 0.000000 11 H 3.816535 2.118604 2.587643 1.126130 1.800032 12 C 3.981224 2.520110 3.508332 1.522383 2.180347 13 H 4.941193 3.304054 4.181021 2.180803 2.293551 14 H 4.475597 3.250113 4.206095 2.170197 2.910242 15 C 3.255318 2.165013 2.554042 2.834748 2.884973 16 H 2.876803 2.426223 2.514810 3.523001 3.671039 17 C 3.779186 2.916418 3.660525 3.176915 3.372632 18 H 3.920587 3.635250 4.416059 4.045218 4.395296 19 C 4.470258 2.810427 2.920846 2.943499 2.408531 20 C 5.088121 3.743714 4.427076 3.451488 3.266527 21 O 5.086913 3.353341 3.070206 3.483747 2.712884 22 O 6.113045 4.810011 5.563874 4.293060 4.099819 23 O 5.395351 3.680684 4.063287 3.321239 2.708119 11 12 13 14 15 11 H 0.000000 12 C 2.169974 0.000000 13 H 2.894830 1.123959 0.000000 14 H 2.260318 1.126342 1.800760 0.000000 15 C 3.886276 3.205309 3.438586 4.287892 0.000000 16 H 4.444324 4.066704 4.455572 5.079092 1.092697 17 C 4.269045 2.835781 2.900576 3.891219 1.409435 18 H 5.074341 3.504897 3.651230 4.428920 2.235904 19 C 3.957121 3.515433 3.387310 4.601360 1.488474 20 C 4.538710 2.944387 2.427114 3.977112 2.329349 21 O 4.296178 4.378121 4.248853 5.380705 2.503309 22 O 5.294714 3.457870 2.674746 4.299492 3.538397 23 O 4.357094 3.366457 2.807773 4.416463 2.360105 16 17 18 19 20 16 H 0.000000 17 C 2.233698 0.000000 18 H 2.696607 1.092395 0.000000 19 C 2.249476 2.329904 3.346145 0.000000 20 C 3.347593 1.487698 2.247087 2.279508 0.000000 21 O 2.931691 3.538576 4.532705 1.220524 3.406937 22 O 4.535638 2.503341 2.931031 3.406346 1.220636 23 O 3.344237 2.360237 3.341547 1.409347 1.409957 21 22 23 21 O 0.000000 22 O 4.437537 0.000000 23 O 2.234216 2.233718 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 -1.407791 -1.341754 0.098481 2 1 0 -1.270964 -2.426435 -0.040612 3 6 0 -2.321935 -0.638151 -0.682901 4 1 0 -2.941042 -1.156642 -1.429115 5 6 0 -2.286975 0.757936 -0.641827 6 1 0 -2.882665 1.350505 -1.350948 7 6 0 -1.331249 1.367390 0.170675 8 1 0 -1.143403 2.451176 0.097771 9 6 0 -0.936868 0.726141 1.456488 10 1 0 0.090430 1.065717 1.761273 11 1 0 -1.641659 1.103288 2.249709 12 6 0 -0.994302 -0.794738 1.420725 13 1 0 -0.003113 -1.225700 1.729107 14 1 0 -1.745062 -1.153582 2.179828 15 6 0 0.299365 0.713325 -1.094465 16 1 0 -0.057710 1.366427 -1.894429 17 6 0 0.285173 -0.695972 -1.108078 18 1 0 -0.078675 -1.329979 -1.919851 19 6 0 1.439799 1.128625 -0.232786 20 6 0 1.407866 -1.150630 -0.244312 21 8 0 1.916486 2.199835 0.106269 22 8 0 1.852539 -2.237210 0.089698 23 8 0 2.075397 -0.022349 0.274690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198826 0.8817139 0.6760013 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 470.6264263391 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003302 -0.000482 -0.001575 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503842942494E-01 A.U. after 13 cycles NFock= 12 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 0.000371508 -0.000171246 0.000269569 2 1 -0.000159300 -0.000064507 0.000311876 3 6 -0.000397086 0.000084279 -0.000263003 4 1 -0.000026447 0.000007937 0.000021671 5 6 0.000211650 0.000232785 0.000283087 6 1 0.000043449 -0.000010890 -0.000043743 7 6 -0.000874744 -0.000001722 0.000125887 8 1 -0.000122722 0.000020993 -0.000005069 9 6 -0.000038469 -0.000115233 0.000043685 10 1 -0.000027109 -0.000046415 0.000039100 11 1 -0.000039216 0.000008862 -0.000040473 12 6 -0.000061795 0.000099486 0.000018620 13 1 0.000011880 0.000070487 -0.000173440 14 1 0.000096192 -0.000016782 0.000037200 15 6 0.000774441 -0.000120746 -0.000357737 16 1 0.000137521 0.000027652 0.000024081 17 6 -0.000243095 -0.000129072 -0.000093372 18 1 0.000006743 0.000176158 -0.000222823 19 6 0.000119031 0.000049953 -0.000064170 20 6 0.000338805 -0.000195138 0.000108489 21 8 -0.000041967 -0.000012807 0.000033448 22 8 -0.000096649 0.000131651 -0.000071210 23 8 0.000017378 -0.000025683 0.000018326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000874744 RMS 0.000201997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816817 RMS 0.000102858 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 39 40 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 --- -0.03457 0.00408 0.00434 0.00728 0.00955 Eigenvalues --- 0.00985 0.01155 0.01512 0.02135 0.02509 Eigenvalues --- 0.02847 0.02926 0.03134 0.03468 0.03584 Eigenvalues --- 0.03652 0.03901 0.03948 0.04073 0.04182 Eigenvalues --- 0.04410 0.04556 0.05032 0.06062 0.06471 Eigenvalues --- 0.07033 0.07200 0.07623 0.08523 0.08697 Eigenvalues --- 0.09214 0.09776 0.10080 0.12520 0.14259 Eigenvalues --- 0.15231 0.16154 0.17756 0.18306 0.24209 Eigenvalues --- 0.29769 0.31302 0.31514 0.31986 0.32237 Eigenvalues --- 0.32401 0.33156 0.34107 0.34980 0.35611 Eigenvalues --- 0.36128 0.36333 0.36505 0.38019 0.41294 Eigenvalues --- 0.42514 0.43085 0.45606 0.56394 0.60816 Eigenvalues --- 0.72728 1.18925 1.19966 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D82 1 0.53736 0.37498 -0.19138 0.18093 0.16743 D73 D74 D81 A38 D65 1 -0.16566 -0.15380 0.15061 -0.14431 0.14197 RFO step: Lambda0=2.061464474D-06 Lambda=-2.09654575D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00510510 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00001229 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08265 0.00001 0.00000 -0.00011 -0.00011 2.08253 R2 2.63295 0.00043 0.00000 0.00194 0.00194 2.63489 R3 2.81469 -0.00013 0.00000 0.00018 0.00018 2.81488 R4 4.11377 0.00038 0.00000 -0.00112 -0.00112 4.11264 R5 2.07781 0.00000 0.00000 -0.00009 -0.00009 2.07772 R6 2.64019 0.00008 0.00000 -0.00059 -0.00059 2.63960 R7 2.07770 0.00000 0.00000 0.00001 0.00001 2.07771 R8 2.63548 -0.00031 0.00000 -0.00077 -0.00077 2.63471 R9 2.08315 0.00000 0.00000 -0.00039 -0.00039 2.08277 R10 2.81566 0.00005 0.00000 -0.00037 -0.00037 2.81529 R11 4.09128 0.00082 0.00000 0.00510 0.00509 4.09638 R12 2.12420 -0.00003 0.00000 -0.00024 -0.00024 2.12395 R13 2.12808 0.00000 0.00000 0.00024 0.00024 2.12831 R14 2.87689 -0.00015 0.00000 -0.00028 -0.00028 2.87661 R15 2.12397 -0.00006 0.00000 -0.00016 -0.00016 2.12382 R16 2.12848 -0.00003 0.00000 -0.00011 -0.00011 2.12837 R17 2.06490 -0.00005 0.00000 -0.00062 -0.00062 2.06428 R18 2.66345 0.00005 0.00000 0.00116 0.00116 2.66460 R19 2.81281 0.00007 0.00000 -0.00081 -0.00081 2.81200 R20 2.06433 0.00005 0.00000 0.00013 0.00013 2.06446 R21 2.81134 0.00021 0.00000 0.00076 0.00076 2.81210 R22 2.30646 -0.00002 0.00000 0.00001 0.00001 2.30646 R23 2.66328 0.00007 0.00000 0.00023 0.00023 2.66351 R24 2.30667 -0.00017 0.00000 -0.00017 -0.00017 2.30650 R25 2.66443 0.00002 0.00000 -0.00049 -0.00049 2.66394 A1 2.10330 0.00005 0.00000 0.00102 0.00102 2.10432 A2 2.02531 -0.00003 0.00000 -0.00119 -0.00119 2.02412 A3 1.69659 0.00004 0.00000 0.00132 0.00132 1.69791 A4 2.08809 -0.00006 0.00000 -0.00088 -0.00088 2.08721 A5 1.62042 0.00006 0.00000 -0.00063 -0.00063 1.61979 A6 1.73877 0.00000 0.00000 0.00213 0.00212 1.74089 A7 2.10820 0.00005 0.00000 -0.00035 -0.00035 2.10785 A8 2.06203 -0.00009 0.00000 -0.00027 -0.00027 2.06175 A9 2.10046 0.00004 0.00000 0.00055 0.00055 2.10102 A10 2.10138 -0.00003 0.00000 0.00001 0.00001 2.10139 A11 2.06116 0.00005 0.00000 0.00021 0.00021 2.06137 A12 2.10774 -0.00002 0.00000 0.00031 0.00031 2.10805 A13 2.10352 -0.00004 0.00000 0.00032 0.00032 2.10385 A14 2.08987 0.00002 0.00000 0.00051 0.00051 2.09038 A15 1.61448 0.00013 0.00000 0.00222 0.00222 1.61670 A16 2.02094 0.00001 0.00000 0.00067 0.00066 2.02159 A17 1.70119 0.00002 0.00000 -0.00382 -0.00381 1.69738 A18 1.74661 -0.00013 0.00000 -0.00234 -0.00234 1.74427 A19 1.92397 0.00000 0.00000 0.00094 0.00094 1.92491 A20 1.87346 -0.00003 0.00000 -0.00045 -0.00045 1.87301 A21 1.98197 0.00007 0.00000 -0.00048 -0.00048 1.98149 A22 1.85439 0.00002 0.00000 -0.00015 -0.00015 1.85424 A23 1.92052 -0.00005 0.00000 0.00097 0.00097 1.92149 A24 1.90446 -0.00001 0.00000 -0.00088 -0.00087 1.90359 A25 1.98037 0.00002 0.00000 0.00054 0.00054 1.98091 A26 1.92577 -0.00006 0.00000 -0.00075 -0.00075 1.92502 A27 1.87155 0.00003 0.00000 0.00002 0.00002 1.87158 A28 1.92126 0.00005 0.00000 0.00033 0.00033 1.92160 A29 1.90455 -0.00006 0.00000 -0.00066 -0.00066 1.90389 A30 1.85536 0.00002 0.00000 0.00050 0.00050 1.85586 A31 1.57191 0.00002 0.00000 -0.00393 -0.00392 1.56799 A32 1.87563 -0.00014 0.00000 -0.00065 -0.00067 1.87496 A33 1.72590 0.00012 0.00000 0.00267 0.00267 1.72857 A34 2.19849 0.00002 0.00000 0.00185 0.00185 2.20034 A35 2.10299 -0.00004 0.00000 -0.00091 -0.00091 2.10208 A36 1.86742 0.00002 0.00000 0.00024 0.00024 1.86766 A37 1.87454 0.00005 0.00000 0.00024 0.00022 1.87476 A38 1.55147 0.00008 0.00000 0.00305 0.00306 1.55453 A39 1.74612 -0.00001 0.00000 -0.00383 -0.00382 1.74230 A40 2.20292 -0.00007 0.00000 -0.00078 -0.00078 2.20214 A41 1.86751 -0.00004 0.00000 -0.00068 -0.00069 1.86682 A42 2.10069 0.00005 0.00000 0.00154 0.00154 2.10223 A43 2.35312 -0.00001 0.00000 0.00027 0.00027 2.35339 A44 1.90300 0.00001 0.00000 0.00016 0.00016 1.90316 A45 2.02706 0.00000 0.00000 -0.00043 -0.00043 2.02663 A46 2.35440 -0.00005 0.00000 -0.00065 -0.00065 2.35376 A47 1.90334 0.00000 0.00000 0.00022 0.00022 1.90356 A48 2.02544 0.00005 0.00000 0.00043 0.00043 2.02587 A49 1.88332 0.00001 0.00000 0.00008 0.00008 1.88340 D1 0.03090 -0.00009 0.00000 -0.00296 -0.00296 0.02793 D2 -2.94205 -0.00011 0.00000 -0.00254 -0.00254 -2.94459 D3 -2.71203 0.00003 0.00000 0.00030 0.00030 -2.71173 D4 0.59821 0.00001 0.00000 0.00072 0.00072 0.59893 D5 1.77767 0.00001 0.00000 -0.00164 -0.00164 1.77603 D6 -1.19527 -0.00001 0.00000 -0.00122 -0.00122 -1.19649 D7 2.93528 0.00015 0.00000 0.00275 0.00274 2.93802 D8 0.76998 0.00012 0.00000 0.00248 0.00248 0.77246 D9 -1.24359 0.00010 0.00000 0.00227 0.00227 -1.24132 D10 -0.58772 0.00005 0.00000 0.00011 0.00011 -0.58761 D11 -2.75302 0.00002 0.00000 -0.00015 -0.00015 -2.75317 D12 1.51660 0.00000 0.00000 -0.00036 -0.00036 1.51623 D13 1.13807 0.00011 0.00000 0.00043 0.00042 1.13848 D14 -1.02724 0.00008 0.00000 0.00016 0.00016 -1.02708 D15 -3.04081 0.00006 0.00000 -0.00005 -0.00006 -3.04086 D16 3.12499 0.00010 0.00000 0.00888 0.00888 3.13386 D17 0.89401 0.00014 0.00000 0.00849 0.00849 0.90250 D18 -1.21195 0.00007 0.00000 0.00665 0.00665 -1.20530 D19 1.00892 0.00003 0.00000 0.00777 0.00777 1.01670 D20 -1.22205 0.00006 0.00000 0.00738 0.00738 -1.21467 D21 2.95518 -0.00001 0.00000 0.00554 0.00554 2.96072 D22 -1.09779 0.00008 0.00000 0.00847 0.00848 -1.08931 D23 2.95442 0.00011 0.00000 0.00809 0.00809 2.96251 D24 0.84846 0.00004 0.00000 0.00624 0.00625 0.85471 D25 2.98026 -0.00002 0.00000 0.00236 0.00236 2.98262 D26 0.00924 -0.00005 0.00000 -0.00115 -0.00115 0.00809 D27 0.00654 -0.00004 0.00000 0.00287 0.00287 0.00941 D28 -2.96448 -0.00007 0.00000 -0.00064 -0.00064 -2.96512 D29 2.94685 0.00009 0.00000 -0.00433 -0.00433 2.94252 D30 -0.60114 0.00006 0.00000 0.00006 0.00005 -0.60108 D31 1.19826 -0.00001 0.00000 -0.00126 -0.00126 1.19699 D32 -0.02352 0.00006 0.00000 -0.00782 -0.00782 -0.03134 D33 2.71168 0.00003 0.00000 -0.00344 -0.00344 2.70824 D34 -1.77211 -0.00004 0.00000 -0.00475 -0.00476 -1.77687 D35 2.72402 0.00003 0.00000 0.00244 0.00244 2.72645 D36 -1.54662 0.00003 0.00000 0.00250 0.00249 -1.54413 D37 0.55990 0.00005 0.00000 0.00079 0.00079 0.56068 D38 -0.80543 -0.00001 0.00000 0.00655 0.00655 -0.79888 D39 1.20712 -0.00001 0.00000 0.00660 0.00661 1.21373 D40 -2.96955 0.00001 0.00000 0.00489 0.00490 -2.96465 D41 1.00004 -0.00005 0.00000 0.00110 0.00110 1.00114 D42 3.01259 -0.00005 0.00000 0.00115 0.00116 3.01374 D43 -1.16408 -0.00004 0.00000 -0.00056 -0.00055 -1.16463 D44 1.17051 0.00004 0.00000 0.00842 0.00842 1.17893 D45 -1.06396 0.00004 0.00000 0.00816 0.00816 -1.05580 D46 -3.00231 0.00001 0.00000 0.00703 0.00703 -2.99529 D47 -0.94533 0.00005 0.00000 0.00819 0.00820 -0.93713 D48 3.10339 0.00006 0.00000 0.00793 0.00793 3.11132 D49 1.16503 0.00003 0.00000 0.00680 0.00680 1.17183 D50 -3.00427 0.00007 0.00000 0.00909 0.00909 -2.99517 D51 1.04445 0.00007 0.00000 0.00883 0.00883 1.05328 D52 -0.89390 0.00004 0.00000 0.00770 0.00770 -0.88621 D53 0.01985 -0.00002 0.00000 -0.00045 -0.00045 0.01939 D54 2.18760 -0.00005 0.00000 -0.00078 -0.00078 2.18681 D55 -2.06572 -0.00003 0.00000 -0.00037 -0.00038 -2.06610 D56 -2.14614 -0.00003 0.00000 -0.00209 -0.00209 -2.14823 D57 0.02161 -0.00006 0.00000 -0.00242 -0.00242 0.01919 D58 2.05147 -0.00004 0.00000 -0.00201 -0.00201 2.04946 D59 2.10881 -0.00002 0.00000 -0.00195 -0.00195 2.10687 D60 -2.00662 -0.00004 0.00000 -0.00228 -0.00228 -2.00890 D61 0.02324 -0.00003 0.00000 -0.00187 -0.00187 0.02137 D62 0.03202 -0.00014 0.00000 -0.00945 -0.00944 0.02258 D63 1.80873 -0.00003 0.00000 -0.00557 -0.00558 1.80315 D64 -1.82984 -0.00013 0.00000 -0.00495 -0.00495 -1.83479 D65 -1.77059 -0.00006 0.00000 -0.00459 -0.00458 -1.77518 D66 0.00611 0.00005 0.00000 -0.00072 -0.00072 0.00539 D67 2.65073 -0.00005 0.00000 -0.00009 -0.00009 2.65064 D68 1.87155 -0.00006 0.00000 -0.00662 -0.00661 1.86494 D69 -2.63493 0.00006 0.00000 -0.00274 -0.00275 -2.63767 D70 0.00969 -0.00004 0.00000 -0.00212 -0.00212 0.00757 D71 -1.21786 -0.00004 0.00000 0.00077 0.00076 -1.21710 D72 1.92689 -0.00006 0.00000 0.00211 0.00210 1.92898 D73 0.44646 0.00005 0.00000 -0.00245 -0.00245 0.44401 D74 -2.69198 0.00002 0.00000 -0.00111 -0.00111 -2.69309 D75 3.12042 0.00006 0.00000 0.00036 0.00037 3.12079 D76 -0.01802 0.00003 0.00000 0.00171 0.00171 -0.01631 D77 1.19571 0.00001 0.00000 0.00193 0.00194 1.19764 D78 -1.95009 0.00001 0.00000 0.00336 0.00337 -1.94672 D79 -3.13574 0.00005 0.00000 0.00044 0.00044 -3.13531 D80 0.00164 0.00004 0.00000 0.00188 0.00187 0.00351 D81 -0.45619 -0.00009 0.00000 0.00028 0.00028 -0.45591 D82 2.68119 -0.00009 0.00000 0.00172 0.00172 2.68291 D83 0.01901 0.00000 0.00000 -0.00052 -0.00053 0.01848 D84 -3.12010 -0.00002 0.00000 0.00053 0.00053 -3.11957 D85 -0.01295 -0.00002 0.00000 -0.00080 -0.00079 -0.01375 D86 3.12532 -0.00003 0.00000 0.00033 0.00034 3.12566 Item Value Threshold Converged? Maximum Force 0.000817 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.020106 0.001800 NO RMS Displacement 0.005105 0.001200 NO Predicted change in Energy=-9.471179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440344 -1.340634 0.180852 2 1 0 -1.296436 -2.427968 0.073782 3 6 0 -2.374391 -0.668063 -0.606129 4 1 0 -3.000141 -1.214066 -1.326667 5 6 0 -2.351712 0.728568 -0.606246 6 1 0 -2.966013 1.294941 -1.320883 7 6 0 -1.389860 1.369963 0.173066 8 1 0 -1.210269 2.451804 0.063024 9 6 0 -0.969605 0.770932 1.470763 10 1 0 0.057739 1.130229 1.751348 11 1 0 -1.667692 1.163211 2.262749 12 6 0 -1.012061 -0.750684 1.479832 13 1 0 -0.011974 -1.163150 1.784448 14 1 0 -1.747431 -1.093921 2.260813 15 6 0 0.232946 0.692818 -1.094584 16 1 0 -0.138537 1.326282 -1.903282 17 6 0 0.224946 -0.717055 -1.073867 18 1 0 -0.149074 -1.371439 -1.864670 19 6 0 1.382281 1.133916 -0.258675 20 6 0 1.363272 -1.145076 -0.216279 21 8 0 1.858360 2.215032 0.048288 22 8 0 1.818141 -2.221269 0.136755 23 8 0 2.031461 -0.001558 0.266561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102029 0.000000 3 C 1.394323 2.172909 0.000000 4 H 2.172924 2.517424 1.099480 0.000000 5 C 2.394100 3.397023 1.396815 2.171013 0.000000 6 H 3.395458 4.311917 2.171238 2.509246 1.099477 7 C 2.711078 3.800377 2.393741 3.394025 1.394228 8 H 3.801237 4.880544 3.396544 4.309697 2.172638 9 C 2.518765 3.505900 2.890953 3.986089 2.495191 10 H 3.288750 4.160382 3.834946 4.931584 3.394854 11 H 3.264234 4.222081 3.476125 4.506747 2.981263 12 C 1.489569 2.207062 2.492790 3.470391 2.886966 13 H 2.154823 2.485153 3.397203 4.314020 3.842966 14 H 2.116934 2.601189 2.965433 3.801806 3.450601 15 C 2.926015 3.666524 2.981408 3.760707 2.630629 16 H 3.626397 4.398170 3.264822 3.869707 2.633953 17 C 2.176318 2.561040 2.641540 3.272936 2.991264 18 H 2.419191 2.488029 2.651547 2.905649 3.293217 19 C 3.779390 4.469124 4.180961 5.085199 3.771978 20 C 2.838347 2.967152 3.788093 4.503009 4.178962 21 O 4.851987 5.613451 5.163010 6.103625 4.512504 22 O 3.375676 3.122064 4.532290 5.135358 5.161518 23 O 3.722082 4.123048 4.540633 5.415309 4.528475 6 7 8 9 10 6 H 0.000000 7 C 2.172963 0.000000 8 H 2.517174 1.102153 0.000000 9 C 3.471818 1.489789 2.205670 0.000000 10 H 4.313793 2.154992 2.490952 1.123948 0.000000 11 H 3.813844 2.118186 2.590076 1.126254 1.799925 12 C 3.980768 2.519428 3.507501 1.522235 2.180832 13 H 4.940814 3.303299 4.179366 2.180855 2.294677 14 H 4.474388 3.249195 4.206065 2.169532 2.909474 15 C 3.262990 2.167709 2.552833 2.834297 2.884676 16 H 2.887005 2.424652 2.506346 3.518987 3.665144 17 C 3.780392 2.918576 3.659785 3.180597 3.379682 18 H 3.916687 3.634172 4.411273 4.048227 4.401897 19 C 4.479049 2.815472 2.926027 2.941782 2.407200 20 C 5.090829 3.749233 4.431554 3.458253 3.279174 21 O 5.098605 3.358667 3.077785 3.479404 2.705447 22 O 6.113639 4.815552 5.569050 4.301671 4.115636 23 O 5.401448 3.687174 4.070531 3.324641 2.716819 11 12 13 14 15 11 H 0.000000 12 C 2.169287 0.000000 13 H 2.895191 1.123875 0.000000 14 H 2.258540 1.126282 1.800980 0.000000 15 C 3.886564 3.203336 3.434156 4.286377 0.000000 16 H 4.440802 4.064762 4.451139 5.077953 1.092367 17 C 4.272058 2.837727 2.902601 3.892607 1.410048 18 H 5.076045 3.509384 3.657628 4.432987 2.236097 19 C 3.957369 3.508133 3.375619 4.594146 1.488047 20 C 4.545383 2.945258 2.427866 3.976817 2.329573 21 O 4.294555 4.368536 4.233735 5.370863 2.503050 22 O 5.303356 3.460711 2.680266 4.300679 3.538495 23 O 4.361786 3.360988 2.798017 4.410252 2.359986 16 17 18 19 20 16 H 0.000000 17 C 2.235010 0.000000 18 H 2.698018 1.092465 0.000000 19 C 2.248249 2.330248 3.346800 0.000000 20 C 3.347987 1.488101 2.248471 2.279465 0.000000 21 O 2.930204 3.538984 4.533429 1.220528 3.406675 22 O 4.536017 2.503305 2.932209 3.406406 1.220545 23 O 3.343691 2.360547 3.342672 1.409471 1.409697 21 22 23 21 O 0.000000 22 O 4.437365 0.000000 23 O 2.234028 2.233712 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 -1.398518 -1.344849 0.107408 2 1 0 -1.255882 -2.429916 -0.022020 3 6 0 -2.318876 -0.651942 -0.678058 4 1 0 -2.935178 -1.179709 -1.420009 5 6 0 -2.292521 0.744263 -0.646304 6 1 0 -2.894536 1.328419 -1.357072 7 6 0 -1.340787 1.365074 0.161575 8 1 0 -1.156717 2.448581 0.078682 9 6 0 -0.941632 0.735705 1.451553 10 1 0 0.082329 1.085535 1.755499 11 1 0 -1.650489 1.112110 2.241673 12 6 0 -0.988225 -0.785596 1.425631 13 1 0 0.006090 -1.207790 1.735768 14 1 0 -1.736133 -1.144158 2.187588 15 6 0 0.299071 0.711849 -1.096647 16 1 0 -0.058565 1.364476 -1.896298 17 6 0 0.287049 -0.698103 -1.107887 18 1 0 -0.076783 -1.333387 -1.918763 19 6 0 1.436890 1.130582 -0.233911 20 6 0 1.411247 -1.148720 -0.243267 21 8 0 1.911153 2.203087 0.104461 22 8 0 1.857933 -2.233942 0.092139 23 8 0 2.075123 -0.018363 0.275199 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198618 0.8815100 0.6759090 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 470.6072848381 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002056 -0.000027 -0.001548 Ang= 0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503960124233E-01 A.U. after 13 cycles NFock= 12 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 -0.000426991 0.000423133 -0.000199077 2 1 -0.000153365 -0.000041068 0.000121734 3 6 0.000393651 -0.000815476 0.000284353 4 1 -0.000037307 0.000004674 0.000030168 5 6 -0.000042956 0.000382659 0.000249895 6 1 0.000150160 -0.000003190 -0.000146291 7 6 -0.000367058 0.000157752 0.000139617 8 1 -0.000248559 0.000187003 0.000107825 9 6 -0.000279787 -0.000093445 0.000118634 10 1 0.000017679 -0.000067092 0.000008122 11 1 0.000004805 0.000062712 -0.000038077 12 6 0.000024151 -0.000000879 -0.000081213 13 1 0.000070792 0.000084876 -0.000110950 14 1 0.000093540 -0.000090693 0.000061465 15 6 0.000479350 -0.000949046 -0.000256305 16 1 0.000029376 -0.000013618 -0.000196712 17 6 -0.000033122 0.000718443 0.000053416 18 1 0.000062815 0.000163142 -0.000083885 19 6 0.000306249 0.000010851 -0.000073873 20 6 -0.000057713 -0.000110090 -0.000063709 21 8 -0.000056835 0.000037993 0.000067381 22 8 0.000020981 -0.000043148 -0.000027319 23 8 0.000050146 -0.000005492 0.000034801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000949046 RMS 0.000240129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000767015 RMS 0.000114736 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 39 40 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 --- -0.03677 0.00096 0.00446 0.00736 0.00943 Eigenvalues --- 0.00978 0.01101 0.01499 0.02076 0.02498 Eigenvalues --- 0.02813 0.02941 0.03135 0.03466 0.03588 Eigenvalues --- 0.03657 0.03905 0.03967 0.04073 0.04203 Eigenvalues --- 0.04431 0.04583 0.05059 0.06078 0.06492 Eigenvalues --- 0.07034 0.07200 0.07623 0.08534 0.08705 Eigenvalues --- 0.09215 0.09780 0.10099 0.12530 0.14253 Eigenvalues --- 0.15234 0.16012 0.17652 0.18307 0.24244 Eigenvalues --- 0.29772 0.31311 0.31517 0.31986 0.32237 Eigenvalues --- 0.32401 0.33157 0.34105 0.35008 0.35611 Eigenvalues --- 0.36134 0.36335 0.36506 0.38020 0.41297 Eigenvalues --- 0.42521 0.43081 0.45622 0.56429 0.60829 Eigenvalues --- 0.72725 1.18924 1.19965 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D82 D73 1 -0.53514 -0.39253 0.22344 -0.19669 0.17807 D81 D67 D63 D74 A38 1 -0.17722 -0.17671 0.16354 0.15639 0.14285 RFO step: Lambda0=4.778531490D-06 Lambda=-5.66461311D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02575599 RMS(Int)= 0.00023514 Iteration 2 RMS(Cart)= 0.00031948 RMS(Int)= 0.00008176 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00008176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08253 0.00001 0.00000 0.00038 0.00038 2.08292 R2 2.63489 -0.00060 0.00000 -0.00312 -0.00311 2.63178 R3 2.81488 -0.00006 0.00000 -0.00056 -0.00055 2.81433 R4 4.11264 0.00028 0.00000 0.00714 0.00712 4.11977 R5 2.07772 0.00000 0.00000 -0.00013 -0.00013 2.07759 R6 2.63960 0.00035 0.00000 0.00196 0.00199 2.64159 R7 2.07771 0.00001 0.00000 -0.00009 -0.00009 2.07762 R8 2.63471 -0.00019 0.00000 0.00218 0.00220 2.63691 R9 2.08277 0.00013 0.00000 -0.00007 -0.00007 2.08270 R10 2.81529 0.00002 0.00000 0.00046 0.00046 2.81575 R11 4.09638 0.00077 0.00000 -0.01453 -0.01454 4.08184 R12 2.12395 0.00000 0.00000 0.00015 0.00015 2.12410 R13 2.12831 -0.00001 0.00000 -0.00022 -0.00022 2.12809 R14 2.87661 -0.00003 0.00000 0.00005 0.00006 2.87667 R15 2.12382 0.00000 0.00000 0.00027 0.00027 2.12409 R16 2.12837 0.00001 0.00000 0.00005 0.00005 2.12842 R17 2.06428 0.00013 0.00000 0.00157 0.00157 2.06585 R18 2.66460 -0.00061 0.00000 -0.00615 -0.00620 2.65841 R19 2.81200 0.00022 0.00000 0.00237 0.00238 2.81438 R20 2.06446 -0.00006 0.00000 -0.00059 -0.00059 2.06387 R21 2.81210 0.00001 0.00000 -0.00209 -0.00210 2.81000 R22 2.30646 0.00003 0.00000 -0.00003 -0.00003 2.30643 R23 2.66351 0.00000 0.00000 -0.00010 -0.00009 2.66343 R24 2.30650 0.00004 0.00000 0.00010 0.00010 2.30660 R25 2.66394 0.00002 0.00000 0.00119 0.00119 2.66513 A1 2.10432 -0.00009 0.00000 0.00114 0.00115 2.10547 A2 2.02412 -0.00001 0.00000 -0.00160 -0.00162 2.02250 A3 1.69791 0.00002 0.00000 0.00291 0.00305 1.70096 A4 2.08721 0.00008 0.00000 0.00286 0.00286 2.09007 A5 1.61979 0.00006 0.00000 -0.00932 -0.00937 1.61042 A6 1.74089 -0.00004 0.00000 0.00057 0.00045 1.74135 A7 2.10785 -0.00001 0.00000 0.00219 0.00222 2.11006 A8 2.06175 0.00002 0.00000 -0.00072 -0.00076 2.06099 A9 2.10102 -0.00001 0.00000 -0.00143 -0.00142 2.09960 A10 2.10139 0.00003 0.00000 -0.00111 -0.00110 2.10029 A11 2.06137 -0.00004 0.00000 0.00144 0.00141 2.06278 A12 2.10805 0.00000 0.00000 -0.00080 -0.00078 2.10728 A13 2.10385 0.00000 0.00000 -0.00141 -0.00142 2.10242 A14 2.09038 -0.00004 0.00000 -0.00418 -0.00417 2.08621 A15 1.61670 -0.00002 0.00000 0.00964 0.00955 1.62625 A16 2.02159 0.00002 0.00000 0.00383 0.00382 2.02542 A17 1.69738 0.00014 0.00000 -0.00117 -0.00103 1.69635 A18 1.74427 -0.00007 0.00000 -0.00437 -0.00443 1.73984 A19 1.92491 -0.00001 0.00000 -0.00091 -0.00088 1.92403 A20 1.87301 0.00001 0.00000 0.00056 0.00059 1.87360 A21 1.98149 -0.00001 0.00000 0.00012 0.00002 1.98151 A22 1.85424 0.00000 0.00000 -0.00033 -0.00034 1.85390 A23 1.92149 -0.00004 0.00000 -0.00138 -0.00139 1.92010 A24 1.90359 0.00006 0.00000 0.00201 0.00208 1.90568 A25 1.98091 0.00000 0.00000 0.00131 0.00124 1.98215 A26 1.92502 0.00001 0.00000 0.00012 0.00015 1.92517 A27 1.87158 -0.00002 0.00000 -0.00060 -0.00058 1.87099 A28 1.92160 -0.00001 0.00000 -0.00152 -0.00155 1.92005 A29 1.90389 0.00000 0.00000 0.00076 0.00083 1.90472 A30 1.85586 0.00000 0.00000 -0.00011 -0.00013 1.85573 A31 1.56799 0.00005 0.00000 -0.00733 -0.00718 1.56081 A32 1.87496 -0.00006 0.00000 0.00268 0.00228 1.87724 A33 1.72857 0.00004 0.00000 0.01799 0.01817 1.74674 A34 2.20034 -0.00008 0.00000 -0.00157 -0.00155 2.19879 A35 2.10208 0.00001 0.00000 -0.00302 -0.00305 2.09903 A36 1.86766 0.00005 0.00000 -0.00113 -0.00117 1.86649 A37 1.87476 0.00011 0.00000 0.00100 0.00065 1.87542 A38 1.55453 0.00001 0.00000 0.00088 0.00105 1.55558 A39 1.74230 -0.00007 0.00000 -0.01394 -0.01380 1.72850 A40 2.20214 -0.00008 0.00000 -0.00070 -0.00071 2.20143 A41 1.86682 0.00009 0.00000 0.00339 0.00343 1.87025 A42 2.10223 -0.00004 0.00000 0.00277 0.00270 2.10493 A43 2.35339 0.00000 0.00000 -0.00048 -0.00048 2.35291 A44 1.90316 -0.00004 0.00000 -0.00018 -0.00018 1.90297 A45 2.02663 0.00004 0.00000 0.00066 0.00066 2.02729 A46 2.35376 -0.00003 0.00000 0.00094 0.00096 2.35471 A47 1.90356 0.00002 0.00000 -0.00140 -0.00143 1.90213 A48 2.02587 0.00001 0.00000 0.00046 0.00048 2.02634 A49 1.88340 -0.00012 0.00000 -0.00062 -0.00062 1.88278 D1 0.02793 -0.00004 0.00000 0.00476 0.00476 0.03269 D2 -2.94459 -0.00003 0.00000 0.00459 0.00465 -2.93994 D3 -2.71173 0.00001 0.00000 -0.00169 -0.00175 -2.71348 D4 0.59893 0.00002 0.00000 -0.00186 -0.00185 0.59708 D5 1.77603 0.00001 0.00000 0.00267 0.00280 1.77883 D6 -1.19649 0.00002 0.00000 0.00250 0.00269 -1.19380 D7 2.93802 0.00010 0.00000 0.00915 0.00908 2.94710 D8 0.77246 0.00009 0.00000 0.01009 0.01009 0.78255 D9 -1.24132 0.00009 0.00000 0.01050 0.01049 -1.23084 D10 -0.58761 0.00002 0.00000 0.01587 0.01585 -0.57176 D11 -2.75317 0.00002 0.00000 0.01681 0.01685 -2.73632 D12 1.51623 0.00002 0.00000 0.01722 0.01725 1.53349 D13 1.13848 0.00010 0.00000 0.00597 0.00580 1.14429 D14 -1.02708 0.00009 0.00000 0.00690 0.00681 -1.02027 D15 -3.04086 0.00009 0.00000 0.00731 0.00721 -3.03365 D16 3.13386 0.00000 0.00000 0.03839 0.03837 -3.11095 D17 0.90250 0.00006 0.00000 0.03858 0.03858 0.94108 D18 -1.20530 0.00011 0.00000 0.03677 0.03675 -1.16854 D19 1.01670 0.00008 0.00000 0.03851 0.03848 1.05517 D20 -1.21467 0.00014 0.00000 0.03870 0.03869 -1.17598 D21 2.96072 0.00019 0.00000 0.03688 0.03686 2.99758 D22 -1.08931 -0.00001 0.00000 0.03762 0.03760 -1.05171 D23 2.96251 0.00005 0.00000 0.03781 0.03781 3.00032 D24 0.85471 0.00010 0.00000 0.03599 0.03598 0.89069 D25 2.98262 -0.00009 0.00000 -0.00834 -0.00840 2.97422 D26 0.00809 -0.00004 0.00000 -0.00519 -0.00519 0.00290 D27 0.00941 -0.00008 0.00000 -0.00887 -0.00887 0.00054 D28 -2.96512 -0.00003 0.00000 -0.00572 -0.00566 -2.97078 D29 2.94252 0.00008 0.00000 0.00349 0.00341 2.94593 D30 -0.60108 0.00004 0.00000 -0.00070 -0.00072 -0.60181 D31 1.19699 -0.00007 0.00000 -0.00078 -0.00096 1.19603 D32 -0.03134 0.00013 0.00000 0.00668 0.00667 -0.02467 D33 2.70824 0.00009 0.00000 0.00248 0.00254 2.71078 D34 -1.77687 -0.00001 0.00000 0.00240 0.00230 -1.77457 D35 2.72645 -0.00005 0.00000 0.01243 0.01237 2.73883 D36 -1.54413 -0.00005 0.00000 0.01188 0.01184 -1.53229 D37 0.56068 0.00002 0.00000 0.01487 0.01488 0.57556 D38 -0.79888 -0.00010 0.00000 0.00736 0.00735 -0.79153 D39 1.21373 -0.00009 0.00000 0.00681 0.00681 1.22054 D40 -2.96465 -0.00003 0.00000 0.00980 0.00985 -2.95479 D41 1.00114 0.00003 0.00000 0.00479 0.00488 1.00602 D42 3.01374 0.00003 0.00000 0.00424 0.00435 3.01809 D43 -1.16463 0.00010 0.00000 0.00723 0.00739 -1.15725 D44 1.17893 0.00001 0.00000 0.03599 0.03600 1.21493 D45 -1.05580 0.00009 0.00000 0.03994 0.03996 -1.01584 D46 -2.99529 0.00004 0.00000 0.03323 0.03320 -2.96209 D47 -0.93713 0.00000 0.00000 0.03588 0.03588 -0.90125 D48 3.11132 0.00007 0.00000 0.03982 0.03984 -3.13203 D49 1.17183 0.00002 0.00000 0.03311 0.03308 1.20491 D50 -2.99517 -0.00004 0.00000 0.03323 0.03322 -2.96196 D51 1.05328 0.00003 0.00000 0.03718 0.03718 1.09045 D52 -0.88621 -0.00002 0.00000 0.03047 0.03041 -0.85579 D53 0.01939 -0.00009 0.00000 -0.02216 -0.02216 -0.00277 D54 2.18681 -0.00007 0.00000 -0.02221 -0.02225 2.16456 D55 -2.06610 -0.00007 0.00000 -0.02277 -0.02280 -2.08890 D56 -2.14823 -0.00004 0.00000 -0.01997 -0.01994 -2.16817 D57 0.01919 -0.00002 0.00000 -0.02002 -0.02003 -0.00084 D58 2.04946 -0.00002 0.00000 -0.02058 -0.02057 2.02889 D59 2.10687 -0.00005 0.00000 -0.01996 -0.01994 2.08693 D60 -2.00890 -0.00003 0.00000 -0.02001 -0.02003 -2.02893 D61 0.02137 -0.00003 0.00000 -0.02057 -0.02058 0.00080 D62 0.02258 -0.00004 0.00000 -0.04339 -0.04344 -0.02086 D63 1.80315 0.00003 0.00000 -0.04175 -0.04186 1.76129 D64 -1.83479 -0.00005 0.00000 -0.02953 -0.02960 -1.86439 D65 -1.77518 -0.00003 0.00000 -0.03506 -0.03500 -1.81018 D66 0.00539 0.00004 0.00000 -0.03342 -0.03341 -0.02802 D67 2.65064 -0.00004 0.00000 -0.02120 -0.02116 2.62948 D68 1.86494 0.00000 0.00000 -0.02256 -0.02254 1.84240 D69 -2.63767 0.00007 0.00000 -0.02092 -0.02096 -2.65863 D70 0.00757 -0.00001 0.00000 -0.00870 -0.00870 -0.00113 D71 -1.21710 0.00000 0.00000 0.01617 0.01597 -1.20113 D72 1.92898 -0.00004 0.00000 0.01663 0.01638 1.94536 D73 0.44401 0.00010 0.00000 0.01776 0.01778 0.46179 D74 -2.69309 0.00005 0.00000 0.01822 0.01819 -2.67490 D75 3.12079 0.00004 0.00000 0.00656 0.00665 3.12744 D76 -0.01631 -0.00001 0.00000 0.00702 0.00706 -0.00925 D77 1.19764 -0.00005 0.00000 0.01041 0.01063 1.20827 D78 -1.94672 -0.00010 0.00000 0.01109 0.01136 -1.93536 D79 -3.13531 0.00007 0.00000 0.00700 0.00691 -3.12840 D80 0.00351 0.00003 0.00000 0.00768 0.00764 0.01115 D81 -0.45591 -0.00002 0.00000 0.01718 0.01716 -0.43875 D82 2.68291 -0.00006 0.00000 0.01786 0.01789 2.70080 D83 0.01848 0.00002 0.00000 -0.00218 -0.00226 0.01622 D84 -3.11957 -0.00001 0.00000 -0.00182 -0.00193 -3.12150 D85 -0.01375 -0.00003 0.00000 -0.00327 -0.00317 -0.01692 D86 3.12566 -0.00007 0.00000 -0.00273 -0.00259 3.12307 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.110894 0.001800 NO RMS Displacement 0.025759 0.001200 NO Predicted change in Energy=-2.726285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431122 -1.339379 0.192985 2 1 0 -1.276546 -2.426413 0.096150 3 6 0 -2.370334 -0.682855 -0.598476 4 1 0 -2.995532 -1.239182 -1.311452 5 6 0 -2.355743 0.714845 -0.614423 6 1 0 -2.969503 1.268361 -1.339453 7 6 0 -1.399594 1.372921 0.160064 8 1 0 -1.230519 2.455169 0.038367 9 6 0 -0.983164 0.788383 1.465856 10 1 0 0.035789 1.165757 1.753531 11 1 0 -1.694345 1.174821 2.248843 12 6 0 -0.999028 -0.733704 1.483102 13 1 0 0.012163 -1.125577 1.778647 14 1 0 -1.718889 -1.086435 2.274276 15 6 0 0.238955 0.702340 -1.077333 16 1 0 -0.115083 1.354198 -1.880341 17 6 0 0.217375 -0.704245 -1.084452 18 1 0 -0.177727 -1.338230 -1.881169 19 6 0 1.391736 1.114408 -0.229203 20 6 0 1.354623 -1.164659 -0.244321 21 8 0 1.874579 2.184312 0.105190 22 8 0 1.802546 -2.253369 0.078073 23 8 0 2.032966 -0.038652 0.266537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102231 0.000000 3 C 1.392679 2.172297 0.000000 4 H 2.172728 2.519082 1.099412 0.000000 5 C 2.393046 3.396629 1.397867 2.171037 0.000000 6 H 3.393419 4.310269 2.171473 2.507835 1.099431 7 C 2.712683 3.801864 2.396651 3.396389 1.395391 8 H 3.802992 4.882141 3.398815 4.311092 2.172785 9 C 2.519572 3.506720 2.889680 3.984230 2.493380 10 H 3.295882 4.168071 3.839105 4.936269 3.395578 11 H 3.258380 4.216341 3.466287 4.494018 2.974444 12 C 1.489279 2.205882 2.493198 3.471465 2.887660 13 H 2.154787 2.486712 3.394555 4.313681 3.836784 14 H 2.116262 2.595273 2.973207 3.809277 3.463347 15 C 2.927709 3.669183 2.992734 3.779712 2.635697 16 H 3.644996 4.421372 3.298321 3.917428 2.651768 17 C 2.180088 2.567389 2.633034 3.265036 2.975849 18 H 2.423451 2.510246 2.623422 2.876528 3.250156 19 C 3.764019 4.445559 4.185653 5.094975 3.788357 20 C 2.825268 2.937855 3.772647 4.479751 4.175683 21 O 4.832367 5.584663 5.170598 6.119246 4.535725 22 O 3.362319 3.084003 4.509674 5.097146 5.155697 23 O 3.700973 4.084520 4.533464 5.405285 4.539231 6 7 8 9 10 6 H 0.000000 7 C 2.173499 0.000000 8 H 2.516141 1.102115 0.000000 9 C 3.470688 1.490030 2.208412 0.000000 10 H 4.313798 2.154618 2.491567 1.124025 0.000000 11 H 3.809284 2.118754 2.596272 1.126135 1.799662 12 C 3.982191 2.519672 3.508526 1.522267 2.179891 13 H 4.933945 3.294747 4.170680 2.179853 2.291593 14 H 4.490894 3.258876 4.216723 2.170202 2.902143 15 C 3.268529 2.160016 2.544906 2.822904 2.875729 16 H 2.906482 2.411135 2.477453 3.502962 3.641880 17 C 3.756646 2.911705 3.652262 3.189562 3.403531 18 H 3.857692 3.606929 4.379825 4.046455 4.418889 19 C 4.502972 2.830174 2.957272 2.935928 2.402595 20 C 5.081040 3.766770 4.457133 3.493470 3.340894 21 O 5.137226 3.373660 3.117606 3.459296 2.671260 22 O 6.097902 4.838429 5.601016 4.351825 4.197500 23 O 5.414072 3.712996 4.113580 3.349536 2.765947 11 12 13 14 15 11 H 0.000000 12 C 2.170781 0.000000 13 H 2.902600 1.124019 0.000000 14 H 2.261532 1.126311 1.801033 0.000000 15 C 3.876123 3.186008 3.398431 4.273891 0.000000 16 H 4.424523 4.056284 4.421953 5.078358 1.093198 17 C 4.277431 2.841274 2.901201 3.895670 1.406769 18 H 5.066809 3.515438 3.670903 4.439178 2.232422 19 C 3.958316 3.473220 3.309413 4.559288 1.489305 20 C 4.580966 2.951167 2.428194 3.974409 2.329015 21 O 4.283870 4.321004 4.150231 5.321253 2.503970 22 O 5.356582 3.483146 2.714653 4.311096 3.537795 23 O 4.392596 3.340077 2.748004 4.382383 2.360833 16 17 18 19 20 16 H 0.000000 17 C 2.231850 0.000000 18 H 2.693157 1.092154 0.000000 19 C 2.248168 2.327675 3.347781 0.000000 20 C 3.343836 1.486989 2.248888 2.279419 0.000000 21 O 2.930900 3.536288 4.534963 1.220513 3.407069 22 O 4.530698 2.502801 2.932164 3.406626 1.220598 23 O 3.341142 2.358931 3.344953 1.409426 1.410325 21 22 23 21 O 0.000000 22 O 4.438348 0.000000 23 O 2.234433 2.234632 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 -1.367246 -1.354885 0.158703 2 1 0 -1.196210 -2.440199 0.070644 3 6 0 -2.303892 -0.716148 -0.650161 4 1 0 -2.910895 -1.285282 -1.368730 5 6 0 -2.308469 0.681504 -0.674296 6 1 0 -2.919263 1.222176 -1.411421 7 6 0 -1.372886 1.357354 0.109942 8 1 0 -1.217098 2.441132 -0.015804 9 6 0 -0.967382 0.786282 1.425097 10 1 0 0.041954 1.179510 1.725174 11 1 0 -1.695147 1.167293 2.195402 12 6 0 -0.962370 -0.735753 1.451259 13 1 0 0.049765 -1.111745 1.763717 14 1 0 -1.688674 -1.093899 2.234067 15 6 0 0.292598 0.702542 -1.099626 16 1 0 -0.058759 1.344717 -1.911563 17 6 0 0.290646 -0.704225 -1.098603 18 1 0 -0.084014 -1.348283 -1.897115 19 6 0 1.427119 1.135584 -0.237439 20 6 0 1.421860 -1.143828 -0.239395 21 8 0 1.890163 2.214050 0.097452 22 8 0 1.880121 -2.224286 0.095967 23 8 0 2.077025 -0.005511 0.274424 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2203351 0.8815745 0.6756440 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 470.6355450335 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 0.010390 -0.000161 -0.005954 Ang= 1.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.503695731782E-01 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000167265 -0.000423179 0.000438965 2 1 -0.000144289 0.000001477 0.000010854 3 6 -0.000457126 0.001285976 -0.000136258 4 1 0.000047985 -0.000103328 -0.000040824 5 6 0.000619347 0.000382850 0.000464186 6 1 0.000007811 0.000003656 -0.000002517 7 6 -0.001522064 -0.001014300 -0.000064897 8 1 -0.000247104 0.000104615 0.000406245 9 6 0.000018906 0.000250928 0.000115416 10 1 -0.000048407 -0.000004122 0.000135512 11 1 -0.000080069 -0.000087264 -0.000045126 12 6 -0.000052147 0.000160827 0.000186133 13 1 0.000027006 -0.000007652 -0.000157062 14 1 0.000107941 0.000021671 0.000086699 15 6 0.000696548 0.002356133 -0.001093512 16 1 0.000095547 -0.000079462 0.000032501 17 6 -0.000114797 -0.002763320 -0.000297538 18 1 0.000305701 -0.000164564 -0.000340020 19 6 0.000279685 0.000154499 -0.000070983 20 6 0.000447647 -0.000136243 0.000521949 21 8 -0.000023416 -0.000117538 -0.000010034 22 8 -0.000063349 0.000236980 -0.000038314 23 8 -0.000068617 -0.000058640 -0.000101375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763320 RMS 0.000574664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002081431 RMS 0.000272301 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 39 40 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 --- -0.03855 0.00195 0.00329 0.00747 0.00944 Eigenvalues --- 0.01017 0.01090 0.01494 0.02085 0.02497 Eigenvalues --- 0.02786 0.02953 0.03134 0.03467 0.03591 Eigenvalues --- 0.03659 0.03907 0.03973 0.04091 0.04212 Eigenvalues --- 0.04443 0.04605 0.05080 0.06084 0.06514 Eigenvalues --- 0.07036 0.07201 0.07624 0.08545 0.08710 Eigenvalues --- 0.09220 0.09772 0.10111 0.12542 0.14260 Eigenvalues --- 0.15255 0.16011 0.17664 0.18321 0.24314 Eigenvalues --- 0.29780 0.31329 0.31517 0.31986 0.32237 Eigenvalues --- 0.32400 0.33160 0.34106 0.35042 0.35614 Eigenvalues --- 0.36141 0.36357 0.36514 0.38024 0.41300 Eigenvalues --- 0.42519 0.43078 0.45636 0.56459 0.60856 Eigenvalues --- 0.72717 1.18924 1.19966 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D82 D81 1 0.53218 0.40571 -0.22561 0.19948 0.18235 D73 D67 D63 D74 A38 1 -0.17600 0.17389 -0.16796 -0.15426 -0.14180 RFO step: Lambda0=1.908107090D-06 Lambda=-8.34194357D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01146020 RMS(Int)= 0.00005425 Iteration 2 RMS(Cart)= 0.00007394 RMS(Int)= 0.00001827 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08292 -0.00002 0.00000 -0.00008 -0.00008 2.08283 R2 2.63178 0.00075 0.00000 0.00312 0.00313 2.63491 R3 2.81433 0.00011 0.00000 0.00113 0.00113 2.81546 R4 4.11977 0.00046 0.00000 -0.01500 -0.01500 4.10476 R5 2.07759 0.00005 0.00000 0.00011 0.00011 2.07769 R6 2.64159 -0.00026 0.00000 -0.00148 -0.00147 2.64012 R7 2.07762 0.00000 0.00000 0.00008 0.00008 2.07770 R8 2.63691 -0.00092 0.00000 -0.00204 -0.00204 2.63487 R9 2.08270 0.00002 0.00000 0.00019 0.00019 2.08288 R10 2.81575 0.00005 0.00000 -0.00106 -0.00107 2.81468 R11 4.08184 0.00138 0.00000 0.01746 0.01746 4.09930 R12 2.12410 -0.00001 0.00000 -0.00023 -0.00023 2.12387 R13 2.12809 -0.00001 0.00000 0.00027 0.00027 2.12835 R14 2.87667 -0.00015 0.00000 -0.00023 -0.00024 2.87643 R15 2.12409 -0.00001 0.00000 -0.00019 -0.00019 2.12390 R16 2.12842 -0.00001 0.00000 -0.00008 -0.00008 2.12834 R17 2.06585 -0.00010 0.00000 -0.00137 -0.00137 2.06447 R18 2.65841 0.00208 0.00000 0.00684 0.00683 2.66524 R19 2.81438 0.00008 0.00000 -0.00216 -0.00216 2.81222 R20 2.06387 0.00023 0.00000 0.00060 0.00060 2.06447 R21 2.81000 0.00037 0.00000 0.00207 0.00207 2.81207 R22 2.30643 -0.00012 0.00000 0.00006 0.00006 2.30650 R23 2.66343 0.00022 0.00000 0.00021 0.00021 2.66364 R24 2.30660 -0.00024 0.00000 -0.00010 -0.00010 2.30649 R25 2.66513 0.00010 0.00000 -0.00119 -0.00120 2.66393 A1 2.10547 0.00026 0.00000 -0.00107 -0.00108 2.10439 A2 2.02250 0.00004 0.00000 0.00062 0.00061 2.02311 A3 1.70096 -0.00028 0.00000 -0.00180 -0.00178 1.69918 A4 2.09007 -0.00033 0.00000 -0.00285 -0.00287 2.08720 A5 1.61042 0.00001 0.00000 0.00671 0.00671 1.61712 A6 1.74135 0.00037 0.00000 0.00353 0.00352 1.74486 A7 2.11006 -0.00014 0.00000 -0.00212 -0.00212 2.10794 A8 2.06099 0.00004 0.00000 0.00030 0.00029 2.06128 A9 2.09960 0.00011 0.00000 0.00154 0.00154 2.10114 A10 2.10029 -0.00003 0.00000 0.00096 0.00096 2.10125 A11 2.06278 0.00012 0.00000 -0.00134 -0.00134 2.06143 A12 2.10728 -0.00006 0.00000 0.00071 0.00071 2.10799 A13 2.10242 -0.00003 0.00000 0.00106 0.00105 2.10348 A14 2.08621 0.00017 0.00000 0.00339 0.00338 2.08960 A15 1.62625 0.00002 0.00000 -0.00587 -0.00590 1.62035 A16 2.02542 -0.00022 0.00000 -0.00239 -0.00240 2.02302 A17 1.69635 0.00003 0.00000 -0.00081 -0.00079 1.69556 A18 1.73984 0.00017 0.00000 0.00172 0.00173 1.74156 A19 1.92403 0.00007 0.00000 0.00105 0.00106 1.92508 A20 1.87360 -0.00002 0.00000 -0.00026 -0.00025 1.87335 A21 1.98151 0.00002 0.00000 -0.00070 -0.00072 1.98079 A22 1.85390 0.00000 0.00000 0.00014 0.00014 1.85404 A23 1.92010 0.00002 0.00000 0.00183 0.00183 1.92192 A24 1.90568 -0.00010 0.00000 -0.00212 -0.00210 1.90357 A25 1.98215 0.00002 0.00000 -0.00052 -0.00053 1.98162 A26 1.92517 -0.00013 0.00000 -0.00023 -0.00023 1.92494 A27 1.87099 0.00011 0.00000 0.00029 0.00029 1.87128 A28 1.92005 0.00018 0.00000 0.00123 0.00123 1.92128 A29 1.90472 -0.00019 0.00000 -0.00075 -0.00074 1.90399 A30 1.85573 0.00001 0.00000 -0.00003 -0.00003 1.85570 A31 1.56081 0.00012 0.00000 0.00166 0.00169 1.56250 A32 1.87724 -0.00034 0.00000 -0.00285 -0.00293 1.87431 A33 1.74674 0.00031 0.00000 -0.00886 -0.00882 1.73792 A34 2.19879 0.00014 0.00000 0.00111 0.00110 2.19989 A35 2.09903 0.00004 0.00000 0.00317 0.00315 2.10218 A36 1.86649 -0.00022 0.00000 0.00056 0.00054 1.86704 A37 1.87542 -0.00033 0.00000 0.00038 0.00032 1.87573 A38 1.55558 0.00021 0.00000 0.00650 0.00654 1.56212 A39 1.72850 0.00023 0.00000 0.00526 0.00528 1.73378 A40 2.20143 0.00006 0.00000 -0.00113 -0.00116 2.20026 A41 1.87025 -0.00022 0.00000 -0.00294 -0.00293 1.86732 A42 2.10493 0.00011 0.00000 -0.00192 -0.00198 2.10295 A43 2.35291 0.00003 0.00000 0.00044 0.00044 2.35335 A44 1.90297 0.00002 0.00000 0.00047 0.00047 1.90344 A45 2.02729 -0.00005 0.00000 -0.00091 -0.00091 2.02638 A46 2.35471 0.00009 0.00000 -0.00099 -0.00099 2.35372 A47 1.90213 -0.00008 0.00000 0.00115 0.00114 1.90327 A48 2.02634 -0.00001 0.00000 -0.00016 -0.00016 2.02619 A49 1.88278 0.00050 0.00000 0.00076 0.00076 1.88354 D1 0.03269 -0.00003 0.00000 -0.00676 -0.00676 0.02594 D2 -2.93994 -0.00016 0.00000 -0.00504 -0.00503 -2.94496 D3 -2.71348 0.00007 0.00000 0.00268 0.00266 -2.71082 D4 0.59708 -0.00006 0.00000 0.00440 0.00439 0.60147 D5 1.77883 -0.00032 0.00000 -0.00494 -0.00492 1.77391 D6 -1.19380 -0.00044 0.00000 -0.00323 -0.00319 -1.19699 D7 2.94710 0.00021 0.00000 -0.00039 -0.00040 2.94670 D8 0.78255 0.00006 0.00000 -0.00145 -0.00145 0.78110 D9 -1.23084 0.00006 0.00000 -0.00145 -0.00145 -1.23229 D10 -0.57176 0.00017 0.00000 -0.00972 -0.00972 -0.58148 D11 -2.73632 0.00002 0.00000 -0.01078 -0.01077 -2.74708 D12 1.53349 0.00002 0.00000 -0.01078 -0.01077 1.52271 D13 1.14429 0.00033 0.00000 -0.00040 -0.00044 1.14385 D14 -1.02027 0.00018 0.00000 -0.00146 -0.00148 -1.02175 D15 -3.03365 0.00017 0.00000 -0.00147 -0.00149 -3.03514 D16 -3.11095 0.00000 0.00000 -0.01699 -0.01701 -3.12796 D17 0.94108 -0.00007 0.00000 -0.01838 -0.01837 0.92270 D18 -1.16854 -0.00024 0.00000 -0.01798 -0.01799 -1.18653 D19 1.05517 -0.00024 0.00000 -0.01687 -0.01688 1.03829 D20 -1.17598 -0.00031 0.00000 -0.01825 -0.01825 -1.19423 D21 2.99758 -0.00048 0.00000 -0.01785 -0.01786 2.97972 D22 -1.05171 0.00005 0.00000 -0.01597 -0.01600 -1.06772 D23 3.00032 -0.00002 0.00000 -0.01736 -0.01737 2.98295 D24 0.89069 -0.00019 0.00000 -0.01696 -0.01698 0.87371 D25 2.97422 0.00009 0.00000 0.00160 0.00159 2.97580 D26 0.00290 -0.00008 0.00000 -0.00068 -0.00068 0.00222 D27 0.00054 -0.00001 0.00000 0.00367 0.00367 0.00421 D28 -2.97078 -0.00018 0.00000 0.00140 0.00141 -2.96937 D29 2.94593 0.00031 0.00000 -0.00436 -0.00438 2.94155 D30 -0.60181 0.00003 0.00000 0.00084 0.00084 -0.60097 D31 1.19603 0.00027 0.00000 -0.00001 -0.00004 1.19600 D32 -0.02467 0.00013 0.00000 -0.00667 -0.00668 -0.03135 D33 2.71078 -0.00015 0.00000 -0.00147 -0.00146 2.70931 D34 -1.77457 0.00010 0.00000 -0.00232 -0.00234 -1.77691 D35 2.73883 0.00014 0.00000 -0.00364 -0.00365 2.73518 D36 -1.53229 0.00017 0.00000 -0.00306 -0.00307 -1.53536 D37 0.57556 0.00005 0.00000 -0.00634 -0.00633 0.56923 D38 -0.79153 -0.00009 0.00000 0.00205 0.00204 -0.78949 D39 1.22054 -0.00006 0.00000 0.00262 0.00262 1.22316 D40 -2.95479 -0.00018 0.00000 -0.00065 -0.00065 -2.95544 D41 1.00602 -0.00003 0.00000 0.00135 0.00137 1.00739 D42 3.01809 0.00000 0.00000 0.00193 0.00195 3.02004 D43 -1.15725 -0.00012 0.00000 -0.00135 -0.00131 -1.15856 D44 1.21493 -0.00009 0.00000 -0.01726 -0.01725 1.19768 D45 -1.01584 -0.00021 0.00000 -0.01844 -0.01842 -1.03426 D46 -2.96209 0.00001 0.00000 -0.01452 -0.01452 -2.97661 D47 -0.90125 -0.00006 0.00000 -0.01715 -0.01716 -0.91841 D48 -3.13203 -0.00018 0.00000 -0.01834 -0.01832 3.13284 D49 1.20491 0.00004 0.00000 -0.01441 -0.01443 1.19048 D50 -2.96196 0.00012 0.00000 -0.01485 -0.01486 -2.97682 D51 1.09045 -0.00001 0.00000 -0.01603 -0.01602 1.07443 D52 -0.85579 0.00022 0.00000 -0.01211 -0.01213 -0.86792 D53 -0.00277 0.00006 0.00000 0.01131 0.01131 0.00854 D54 2.16456 0.00005 0.00000 0.01157 0.01157 2.17613 D55 -2.08890 0.00005 0.00000 0.01180 0.01179 -2.07710 D56 -2.16817 -0.00006 0.00000 0.00903 0.00904 -2.15913 D57 -0.00084 -0.00008 0.00000 0.00930 0.00930 0.00846 D58 2.02889 -0.00008 0.00000 0.00953 0.00953 2.03842 D59 2.08693 -0.00002 0.00000 0.00904 0.00905 2.09598 D60 -2.02893 -0.00004 0.00000 0.00931 0.00931 -2.01962 D61 0.00080 -0.00004 0.00000 0.00954 0.00954 0.01034 D62 -0.02086 -0.00003 0.00000 0.01878 0.01876 -0.00210 D63 1.76129 0.00002 0.00000 0.02718 0.02714 1.78844 D64 -1.86439 -0.00006 0.00000 0.01392 0.01390 -1.85049 D65 -1.81018 0.00001 0.00000 0.01835 0.01836 -1.79181 D66 -0.02802 0.00006 0.00000 0.02675 0.02675 -0.00127 D67 2.62948 -0.00002 0.00000 0.01349 0.01350 2.64299 D68 1.84240 0.00009 0.00000 0.00785 0.00785 1.85025 D69 -2.65863 0.00014 0.00000 0.01625 0.01623 -2.64240 D70 -0.00113 0.00006 0.00000 0.00299 0.00299 0.00186 D71 -1.20113 -0.00024 0.00000 -0.00903 -0.00906 -1.21019 D72 1.94536 -0.00032 0.00000 -0.00936 -0.00941 1.93596 D73 0.46179 0.00010 0.00000 -0.01167 -0.01167 0.45012 D74 -2.67490 0.00003 0.00000 -0.01200 -0.01202 -2.68692 D75 3.12744 0.00007 0.00000 -0.00255 -0.00253 3.12491 D76 -0.00925 -0.00001 0.00000 -0.00288 -0.00287 -0.01212 D77 1.20827 0.00026 0.00000 -0.00269 -0.00264 1.20563 D78 -1.93536 0.00024 0.00000 -0.00379 -0.00373 -1.93909 D79 -3.12840 -0.00007 0.00000 -0.00106 -0.00108 -3.12948 D80 0.01115 -0.00009 0.00000 -0.00216 -0.00217 0.00898 D81 -0.43875 -0.00015 0.00000 -0.01315 -0.01314 -0.45189 D82 2.70080 -0.00018 0.00000 -0.01425 -0.01424 2.68657 D83 0.01622 -0.00005 0.00000 0.00154 0.00152 0.01774 D84 -3.12150 -0.00010 0.00000 0.00127 0.00124 -3.12026 D85 -0.01692 0.00008 0.00000 0.00032 0.00035 -0.01657 D86 3.12307 0.00006 0.00000 -0.00055 -0.00052 3.12255 Item Value Threshold Converged? Maximum Force 0.002081 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.051766 0.001800 NO RMS Displacement 0.011465 0.001200 NO Predicted change in Energy=-4.120773D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431086 -1.338077 0.185696 2 1 0 -1.282316 -2.425504 0.084762 3 6 0 -2.371343 -0.674788 -0.601786 4 1 0 -2.995959 -1.227813 -1.317921 5 6 0 -2.355125 0.722187 -0.609752 6 1 0 -2.969815 1.281514 -1.329578 7 6 0 -1.397965 1.372547 0.168057 8 1 0 -1.222833 2.454479 0.051313 9 6 0 -0.978526 0.782047 1.469552 10 1 0 0.042671 1.154244 1.755534 11 1 0 -1.685907 1.167712 2.256554 12 6 0 -1.003371 -0.739844 1.481423 13 1 0 0.002989 -1.139888 1.782082 14 1 0 -1.730786 -1.090261 2.266634 15 6 0 0.237345 0.697390 -1.087170 16 1 0 -0.126359 1.340999 -1.891522 17 6 0 0.219491 -0.712864 -1.080373 18 1 0 -0.161406 -1.355099 -1.877835 19 6 0 1.387970 1.121359 -0.243995 20 6 0 1.357380 -1.158028 -0.231003 21 8 0 1.869176 2.195837 0.077981 22 8 0 1.808368 -2.241137 0.105466 23 8 0 2.031010 -0.024199 0.266880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102188 0.000000 3 C 1.394333 2.173094 0.000000 4 H 2.172982 2.517649 1.099468 0.000000 5 C 2.394007 3.397239 1.397092 2.171329 0.000000 6 H 3.394996 4.311612 2.171397 2.509490 1.099472 7 C 2.710883 3.800725 2.394098 3.394641 1.394314 8 H 3.800646 4.880461 3.396752 4.310227 2.172540 9 C 2.519528 3.506895 2.890112 3.984918 2.494416 10 H 3.293633 4.166734 3.837940 4.934936 3.395685 11 H 3.260731 4.217911 3.469113 4.497961 2.976921 12 C 1.489876 2.206790 2.493059 3.470569 2.887523 13 H 2.155063 2.487109 3.396557 4.314098 3.840429 14 H 2.116964 2.597030 2.968294 3.803763 3.456641 15 C 2.923520 3.665414 2.987260 3.770134 2.636180 16 H 3.632436 4.407775 3.281275 3.893895 2.644477 17 C 2.172148 2.558535 2.634942 3.265076 2.984880 18 H 2.422918 2.500798 2.641012 2.892127 3.276515 19 C 3.765705 4.451825 4.181697 5.088297 3.782047 20 C 2.825172 2.945199 3.778145 4.487519 4.178678 21 O 4.836515 5.593634 5.165712 6.110603 4.526516 22 O 3.363929 3.096247 4.519252 5.112183 5.160185 23 O 3.703913 4.096042 4.534155 5.406543 4.534728 6 7 8 9 10 6 H 0.000000 7 C 2.172996 0.000000 8 H 2.516874 1.102215 0.000000 9 C 3.471286 1.489466 2.206381 0.000000 10 H 4.313837 2.154802 2.489274 1.123904 0.000000 11 H 3.810737 2.118180 2.594860 1.126276 1.799773 12 C 3.981773 2.518498 3.506720 1.522140 2.181035 13 H 4.937932 3.298496 4.173449 2.180569 2.294629 14 H 4.482549 3.252724 4.210801 2.169509 2.905887 15 C 3.268920 2.169256 2.552572 2.832373 2.885755 16 H 2.899062 2.420711 2.493331 3.512183 3.655744 17 C 3.769791 2.919535 3.659656 3.189377 3.399961 18 H 3.890948 3.626956 4.400128 4.054636 4.420387 19 C 4.493821 2.827422 2.946304 2.941374 2.410193 20 C 5.087519 3.762311 4.448304 3.480263 3.319848 21 O 5.121821 3.370480 3.102923 3.470545 2.689837 22 O 6.107328 4.831481 5.589269 4.332107 4.167617 23 O 5.409419 3.703855 4.096073 3.339725 2.749239 11 12 13 14 15 11 H 0.000000 12 C 2.169206 0.000000 13 H 2.898708 1.123918 0.000000 14 H 2.258441 1.126269 1.800897 0.000000 15 C 3.885948 3.194165 3.415131 4.279864 0.000000 16 H 4.434946 4.059041 4.434737 5.076955 1.092472 17 C 4.278107 2.838824 2.902218 3.892103 1.410384 18 H 5.077583 3.517393 3.669923 4.439562 2.235367 19 C 3.962778 3.487070 3.337124 4.573966 1.488164 20 C 4.567121 2.946256 2.426358 3.972348 2.330252 21 O 4.294396 4.340438 4.184934 5.343068 2.503157 22 O 5.334547 3.471745 2.698738 4.303577 3.539129 23 O 4.381202 3.345853 2.766491 4.391653 2.360376 16 17 18 19 20 16 H 0.000000 17 C 2.235158 0.000000 18 H 2.696361 1.092471 0.000000 19 C 2.248505 2.330075 3.347065 0.000000 20 C 3.347229 1.488083 2.248912 2.279629 0.000000 21 O 2.931185 3.538896 4.534052 1.220545 3.406731 22 O 4.534626 2.503270 2.932330 3.406647 1.220544 23 O 3.343158 2.360286 3.343319 1.409538 1.409692 21 22 23 21 O 0.000000 22 O 4.437476 0.000000 23 O 2.233928 2.233929 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 -1.372834 -1.352637 0.134114 2 1 0 -1.212082 -2.437919 0.028565 3 6 0 -2.307492 -0.693276 -0.663270 4 1 0 -2.915902 -1.247596 -1.392240 5 6 0 -2.304630 0.703812 -0.662155 6 1 0 -2.913787 1.261889 -1.387632 7 6 0 -1.365596 1.358236 0.134121 8 1 0 -1.199170 2.442524 0.026879 9 6 0 -0.960108 0.763361 1.438042 10 1 0 0.053034 1.143434 1.741765 11 1 0 -1.682934 1.137156 2.216693 12 6 0 -0.970450 -0.758743 1.439912 13 1 0 0.035084 -1.151096 1.753202 14 1 0 -1.706182 -1.121160 2.211814 15 6 0 0.294848 0.706858 -1.100506 16 1 0 -0.062905 1.352154 -1.906174 17 6 0 0.290496 -0.703518 -1.102899 18 1 0 -0.072150 -1.344188 -1.910068 19 6 0 1.428516 1.136331 -0.237384 20 6 0 1.419718 -1.143281 -0.239269 21 8 0 1.894439 2.213248 0.098613 22 8 0 1.876019 -2.224189 0.097117 23 8 0 2.074816 -0.006317 0.275891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2198185 0.8814871 0.6758726 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 470.6026398182 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004298 0.000193 0.001319 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504096635387E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.000172986 0.000258522 0.000028108 2 1 -0.000137357 0.000003606 0.000074641 3 6 0.000147261 0.000044035 -0.000007492 4 1 -0.000040645 0.000010781 0.000021707 5 6 -0.000033802 -0.000095673 0.000121186 6 1 0.000070283 -0.000014953 -0.000056507 7 6 0.000015609 0.000172204 -0.000173286 8 1 -0.000303353 0.000117550 0.000224845 9 6 -0.000256406 -0.000092848 0.000230288 10 1 0.000057838 -0.000088543 -0.000019564 11 1 -0.000007941 0.000079670 -0.000039660 12 6 0.000029391 -0.000168883 -0.000060439 13 1 0.000062723 0.000071032 -0.000134092 14 1 0.000092450 -0.000065599 0.000066424 15 6 0.000066893 -0.000884242 -0.000099886 16 1 0.000099543 -0.000050908 -0.000146743 17 6 0.000094050 0.000606149 0.000212564 18 1 0.000106075 0.000060444 -0.000075101 19 6 0.000116862 0.000032124 -0.000160707 20 6 0.000038140 0.000030691 -0.000075291 21 8 -0.000038867 0.000018584 0.000054908 22 8 -0.000031944 -0.000002465 0.000015944 23 8 0.000026184 -0.000041278 -0.000001847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884242 RMS 0.000168165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000607306 RMS 0.000079965 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 39 40 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 --- -0.03946 0.00029 0.00472 0.00772 0.00934 Eigenvalues --- 0.00990 0.01090 0.01492 0.02147 0.02496 Eigenvalues --- 0.02772 0.02959 0.03136 0.03474 0.03592 Eigenvalues --- 0.03659 0.03904 0.03979 0.04089 0.04218 Eigenvalues --- 0.04444 0.04629 0.05101 0.06096 0.06533 Eigenvalues --- 0.07037 0.07203 0.07624 0.08541 0.08723 Eigenvalues --- 0.09212 0.09773 0.10114 0.12543 0.14267 Eigenvalues --- 0.15255 0.15963 0.17613 0.18320 0.24370 Eigenvalues --- 0.29785 0.31344 0.31520 0.31987 0.32237 Eigenvalues --- 0.32400 0.33159 0.34107 0.35071 0.35613 Eigenvalues --- 0.36143 0.36375 0.36534 0.38026 0.41307 Eigenvalues --- 0.42520 0.43079 0.45630 0.56463 0.60892 Eigenvalues --- 0.72717 1.18924 1.19965 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D82 D73 1 -0.51847 -0.42368 0.22083 -0.19699 0.18468 D81 D67 D74 D63 A38 1 -0.18262 -0.18092 0.16214 0.15766 0.13890 RFO step: Lambda0=7.753106256D-07 Lambda=-2.49501110D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02662699 RMS(Int)= 0.00026091 Iteration 2 RMS(Cart)= 0.00034107 RMS(Int)= 0.00007895 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08283 -0.00003 0.00000 -0.00004 -0.00004 2.08280 R2 2.63491 -0.00011 0.00000 -0.00030 -0.00026 2.63464 R3 2.81546 -0.00013 0.00000 -0.00179 -0.00180 2.81366 R4 4.10476 0.00015 0.00000 -0.01217 -0.01218 4.09258 R5 2.07769 0.00000 0.00000 -0.00013 -0.00013 2.07757 R6 2.64012 -0.00015 0.00000 -0.00071 -0.00066 2.63946 R7 2.07770 -0.00001 0.00000 0.00015 0.00015 2.07786 R8 2.63487 -0.00009 0.00000 0.00116 0.00117 2.63604 R9 2.08288 0.00004 0.00000 -0.00027 -0.00027 2.08262 R10 2.81468 0.00012 0.00000 0.00286 0.00287 2.81756 R11 4.09930 0.00045 0.00000 0.00271 0.00269 4.10199 R12 2.12387 0.00002 0.00000 0.00086 0.00086 2.12473 R13 2.12835 0.00000 0.00000 -0.00087 -0.00087 2.12748 R14 2.87643 -0.00002 0.00000 0.00015 0.00015 2.87658 R15 2.12390 0.00000 0.00000 -0.00019 -0.00019 2.12371 R16 2.12834 0.00001 0.00000 -0.00006 -0.00006 2.12828 R17 2.06447 0.00004 0.00000 0.00059 0.00059 2.06506 R18 2.66524 -0.00061 0.00000 -0.00739 -0.00744 2.65780 R19 2.81222 0.00004 0.00000 -0.00016 -0.00018 2.81205 R20 2.06447 -0.00002 0.00000 0.00052 0.00052 2.06500 R21 2.81207 -0.00002 0.00000 0.00021 0.00022 2.81229 R22 2.30650 0.00002 0.00000 -0.00005 -0.00005 2.30644 R23 2.66364 -0.00001 0.00000 0.00054 0.00053 2.66417 R24 2.30649 -0.00001 0.00000 0.00011 0.00011 2.30660 R25 2.66393 -0.00006 0.00000 0.00034 0.00035 2.66428 A1 2.10439 -0.00004 0.00000 -0.00081 -0.00084 2.10355 A2 2.02311 -0.00006 0.00000 -0.00171 -0.00170 2.02141 A3 1.69918 0.00001 0.00000 0.00424 0.00436 1.70354 A4 2.08720 0.00008 0.00000 -0.00063 -0.00062 2.08658 A5 1.61712 0.00004 0.00000 0.00876 0.00867 1.62579 A6 1.74486 -0.00003 0.00000 -0.00517 -0.00523 1.73963 A7 2.10794 0.00001 0.00000 0.00180 0.00182 2.10976 A8 2.06128 0.00001 0.00000 -0.00031 -0.00035 2.06093 A9 2.10114 -0.00002 0.00000 -0.00076 -0.00075 2.10039 A10 2.10125 0.00000 0.00000 -0.00026 -0.00024 2.10101 A11 2.06143 0.00001 0.00000 0.00173 0.00167 2.06310 A12 2.10799 0.00000 0.00000 -0.00156 -0.00153 2.10646 A13 2.10348 -0.00002 0.00000 0.00025 0.00030 2.10377 A14 2.08960 -0.00001 0.00000 0.00076 0.00073 2.09033 A15 1.62035 -0.00001 0.00000 -0.00924 -0.00929 1.61106 A16 2.02302 -0.00001 0.00000 -0.00159 -0.00160 2.02142 A17 1.69556 0.00017 0.00000 0.01333 0.01346 1.70903 A18 1.74156 -0.00008 0.00000 -0.00227 -0.00238 1.73918 A19 1.92508 0.00001 0.00000 -0.00425 -0.00422 1.92087 A20 1.87335 0.00000 0.00000 0.00181 0.00182 1.87517 A21 1.98079 -0.00004 0.00000 0.00264 0.00253 1.98332 A22 1.85404 0.00001 0.00000 0.00070 0.00069 1.85473 A23 1.92192 -0.00003 0.00000 -0.00451 -0.00453 1.91739 A24 1.90357 0.00006 0.00000 0.00381 0.00388 1.90745 A25 1.98162 -0.00003 0.00000 -0.00181 -0.00195 1.97968 A26 1.92494 -0.00001 0.00000 0.00032 0.00035 1.92529 A27 1.87128 0.00002 0.00000 0.00017 0.00021 1.87150 A28 1.92128 0.00002 0.00000 -0.00122 -0.00122 1.92006 A29 1.90399 -0.00001 0.00000 0.00150 0.00158 1.90557 A30 1.85570 0.00000 0.00000 0.00132 0.00130 1.85700 A31 1.56250 0.00006 0.00000 0.00745 0.00760 1.57010 A32 1.87431 0.00001 0.00000 -0.00088 -0.00122 1.87310 A33 1.73792 -0.00001 0.00000 -0.01256 -0.01245 1.72548 A34 2.19989 -0.00005 0.00000 0.00083 0.00082 2.20071 A35 2.10218 -0.00003 0.00000 -0.00139 -0.00142 2.10076 A36 1.86704 0.00005 0.00000 0.00262 0.00266 1.86970 A37 1.87573 0.00005 0.00000 0.00434 0.00395 1.87968 A38 1.56212 0.00002 0.00000 -0.00170 -0.00154 1.56058 A39 1.73378 -0.00003 0.00000 0.01694 0.01710 1.75088 A40 2.20026 -0.00008 0.00000 -0.00388 -0.00389 2.19637 A41 1.86732 0.00008 0.00000 -0.00016 -0.00022 1.86710 A42 2.10295 -0.00003 0.00000 -0.00518 -0.00528 2.09767 A43 2.35335 0.00000 0.00000 0.00076 0.00077 2.35413 A44 1.90344 -0.00002 0.00000 -0.00159 -0.00162 1.90182 A45 2.02638 0.00002 0.00000 0.00083 0.00085 2.02723 A46 2.35372 -0.00002 0.00000 -0.00022 -0.00023 2.35350 A47 1.90327 0.00001 0.00000 0.00007 0.00008 1.90335 A48 2.02619 0.00002 0.00000 0.00015 0.00015 2.02633 A49 1.88354 -0.00012 0.00000 -0.00094 -0.00094 1.88259 D1 0.02594 -0.00001 0.00000 -0.00277 -0.00276 0.02317 D2 -2.94496 -0.00003 0.00000 -0.00754 -0.00747 -2.95244 D3 -2.71082 0.00002 0.00000 0.00647 0.00644 -2.70438 D4 0.60147 0.00001 0.00000 0.00171 0.00173 0.60320 D5 1.77391 0.00002 0.00000 0.00740 0.00749 1.78140 D6 -1.19699 0.00001 0.00000 0.00263 0.00278 -1.19420 D7 2.94670 0.00008 0.00000 -0.01011 -0.01016 2.93655 D8 0.78110 0.00008 0.00000 -0.00740 -0.00738 0.77372 D9 -1.23229 0.00006 0.00000 -0.00923 -0.00923 -1.24152 D10 -0.58148 0.00005 0.00000 -0.01875 -0.01876 -0.60024 D11 -2.74708 0.00004 0.00000 -0.01604 -0.01598 -2.76307 D12 1.52271 0.00003 0.00000 -0.01787 -0.01783 1.50488 D13 1.14385 0.00010 0.00000 -0.01169 -0.01184 1.13201 D14 -1.02175 0.00010 0.00000 -0.00898 -0.00907 -1.03082 D15 -3.03514 0.00009 0.00000 -0.01081 -0.01092 -3.04606 D16 -3.12796 -0.00006 0.00000 -0.03647 -0.03649 3.11874 D17 0.92270 0.00001 0.00000 -0.03265 -0.03263 0.89008 D18 -1.18653 0.00003 0.00000 -0.02856 -0.02852 -1.21505 D19 1.03829 -0.00003 0.00000 -0.03779 -0.03784 1.00045 D20 -1.19423 0.00004 0.00000 -0.03397 -0.03398 -1.22821 D21 2.97972 0.00006 0.00000 -0.02987 -0.02987 2.94985 D22 -1.06772 -0.00012 0.00000 -0.03836 -0.03837 -1.10608 D23 2.98295 -0.00005 0.00000 -0.03454 -0.03450 2.94844 D24 0.87371 -0.00003 0.00000 -0.03044 -0.03039 0.84332 D25 2.97580 -0.00002 0.00000 0.00477 0.00472 2.98052 D26 0.00222 0.00000 0.00000 0.00552 0.00552 0.00774 D27 0.00421 -0.00004 0.00000 -0.00023 -0.00023 0.00398 D28 -2.96937 -0.00001 0.00000 0.00051 0.00057 -2.96880 D29 2.94155 0.00011 0.00000 0.00869 0.00865 2.95020 D30 -0.60097 0.00002 0.00000 0.00667 0.00667 -0.59430 D31 1.19600 -0.00008 0.00000 -0.00135 -0.00152 1.19448 D32 -0.03135 0.00013 0.00000 0.00931 0.00932 -0.02203 D33 2.70931 0.00004 0.00000 0.00729 0.00734 2.71665 D34 -1.77691 -0.00006 0.00000 -0.00073 -0.00085 -1.77775 D35 2.73518 -0.00006 0.00000 -0.03096 -0.03101 2.70417 D36 -1.53536 -0.00004 0.00000 -0.03133 -0.03137 -1.56673 D37 0.56923 0.00001 0.00000 -0.02367 -0.02365 0.54558 D38 -0.78949 -0.00014 0.00000 -0.03250 -0.03250 -0.82199 D39 1.22316 -0.00013 0.00000 -0.03288 -0.03287 1.19029 D40 -2.95544 -0.00008 0.00000 -0.02522 -0.02514 -2.98059 D41 1.00739 0.00000 0.00000 -0.01887 -0.01878 0.98861 D42 3.02004 0.00002 0.00000 -0.01924 -0.01915 3.00089 D43 -1.15856 0.00007 0.00000 -0.01158 -0.01143 -1.16999 D44 1.19768 -0.00001 0.00000 -0.03202 -0.03200 1.16568 D45 -1.03426 0.00001 0.00000 -0.03562 -0.03558 -1.06984 D46 -2.97661 -0.00004 0.00000 -0.03316 -0.03316 -3.00977 D47 -0.91841 -0.00002 0.00000 -0.03243 -0.03240 -0.95081 D48 3.13284 0.00001 0.00000 -0.03602 -0.03598 3.09686 D49 1.19048 -0.00004 0.00000 -0.03356 -0.03356 1.15692 D50 -2.97682 -0.00004 0.00000 -0.03373 -0.03371 -3.01053 D51 1.07443 -0.00001 0.00000 -0.03733 -0.03730 1.03714 D52 -0.86792 -0.00006 0.00000 -0.03487 -0.03488 -0.90280 D53 0.00854 -0.00005 0.00000 0.02709 0.02709 0.03563 D54 2.17613 -0.00007 0.00000 0.02522 0.02518 2.20131 D55 -2.07710 -0.00006 0.00000 0.02699 0.02697 -2.05013 D56 -2.15913 -0.00001 0.00000 0.03423 0.03427 -2.12486 D57 0.00846 -0.00003 0.00000 0.03236 0.03236 0.04082 D58 2.03842 -0.00001 0.00000 0.03413 0.03415 2.07257 D59 2.09598 -0.00004 0.00000 0.03373 0.03376 2.12974 D60 -2.01962 -0.00005 0.00000 0.03186 0.03185 -1.98777 D61 0.01034 -0.00004 0.00000 0.03364 0.03365 0.04398 D62 -0.00210 0.00001 0.00000 0.04289 0.04295 0.04084 D63 1.78844 0.00005 0.00000 0.04229 0.04222 1.83066 D64 -1.85049 -0.00001 0.00000 0.02214 0.02213 -1.82836 D65 -1.79181 -0.00004 0.00000 0.03331 0.03344 -1.75838 D66 -0.00127 -0.00001 0.00000 0.03271 0.03271 0.03144 D67 2.64299 -0.00006 0.00000 0.01257 0.01262 2.65561 D68 1.85025 0.00002 0.00000 0.02948 0.02956 1.87980 D69 -2.64240 0.00006 0.00000 0.02888 0.02883 -2.61356 D70 0.00186 0.00000 0.00000 0.00874 0.00874 0.01060 D71 -1.21019 0.00003 0.00000 -0.01159 -0.01181 -1.22200 D72 1.93596 0.00000 0.00000 -0.01193 -0.01219 1.92377 D73 0.45012 0.00008 0.00000 -0.01070 -0.01066 0.43946 D74 -2.68692 0.00005 0.00000 -0.01104 -0.01104 -2.69796 D75 3.12491 0.00001 0.00000 -0.00646 -0.00637 3.11854 D76 -0.01212 -0.00002 0.00000 -0.00680 -0.00675 -0.01888 D77 1.20563 -0.00005 0.00000 -0.02129 -0.02112 1.18452 D78 -1.93909 -0.00005 0.00000 -0.01930 -0.01908 -1.95817 D79 -3.12948 0.00002 0.00000 -0.00996 -0.01005 -3.13953 D80 0.00898 0.00001 0.00000 -0.00797 -0.00801 0.00097 D81 -0.45189 -0.00005 0.00000 -0.02842 -0.02842 -0.48031 D82 2.68657 -0.00006 0.00000 -0.02643 -0.02638 2.66019 D83 0.01774 0.00002 0.00000 0.00175 0.00167 0.01941 D84 -3.12026 0.00000 0.00000 0.00148 0.00137 -3.11889 D85 -0.01657 -0.00002 0.00000 0.00369 0.00377 -0.01281 D86 3.12255 -0.00003 0.00000 0.00526 0.00537 3.12792 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.112930 0.001800 NO RMS Displacement 0.026633 0.001200 NO Predicted change in Energy=-1.285954D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442199 -1.340728 0.173120 2 1 0 -1.304908 -2.429043 0.065893 3 6 0 -2.375429 -0.664051 -0.611076 4 1 0 -3.004318 -1.204963 -1.332600 5 6 0 -2.350778 0.732458 -0.604340 6 1 0 -2.962770 1.302861 -1.317871 7 6 0 -1.388861 1.371139 0.178375 8 1 0 -1.214225 2.454613 0.077610 9 6 0 -0.962811 0.762166 1.470920 10 1 0 0.073731 1.107321 1.736688 11 1 0 -1.643842 1.162316 2.273127 12 6 0 -1.018642 -0.759018 1.476619 13 1 0 -0.023419 -1.179219 1.786342 14 1 0 -1.762280 -1.099102 2.251055 15 6 0 0.229335 0.687497 -1.096743 16 1 0 -0.148245 1.312529 -1.909725 17 6 0 0.224538 -0.718508 -1.061824 18 1 0 -0.133277 -1.377114 -1.857001 19 6 0 1.380218 1.142424 -0.270387 20 6 0 1.364514 -1.135685 -0.200916 21 8 0 1.855098 2.228254 0.021372 22 8 0 1.819468 -2.207519 0.165226 23 8 0 2.032705 0.014184 0.267135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102169 0.000000 3 C 1.394193 2.172441 0.000000 4 H 2.173900 2.518362 1.099402 0.000000 5 C 2.393337 3.396784 1.396743 2.170501 0.000000 6 H 3.394665 4.311660 2.171006 2.508211 1.099554 7 C 2.712397 3.802773 2.395527 3.395445 1.394934 8 H 3.803381 4.884512 3.398345 4.311104 2.173160 9 C 2.517193 3.503563 2.892109 3.987113 2.496806 10 H 3.276542 4.147056 3.827289 4.923573 3.391044 11 H 3.273518 4.229021 3.491342 4.522850 2.994054 12 C 1.488924 2.204786 2.491659 3.468932 2.886084 13 H 2.154415 2.482785 3.397788 4.314420 3.845318 14 H 2.116282 2.598628 2.959226 3.794265 3.442997 15 C 2.918951 3.663120 2.974450 3.754137 2.627064 16 H 3.612801 4.386377 3.248647 3.850713 2.625198 17 C 2.165701 2.556733 2.639312 3.276503 2.991128 18 H 2.415780 2.485316 2.662336 2.923613 3.307078 19 C 3.785337 4.480889 4.181424 5.085536 3.768279 20 C 2.838941 2.978218 3.791813 4.513558 4.178050 21 O 4.861360 5.628325 5.163601 6.101978 4.507584 22 O 3.374887 3.133795 4.536750 5.149516 5.160102 23 O 3.730895 4.141198 4.545646 5.423751 4.526622 6 7 8 9 10 6 H 0.000000 7 C 2.172695 0.000000 8 H 2.516209 1.102073 0.000000 9 C 3.474124 1.490986 2.206557 0.000000 10 H 4.311485 2.153396 2.495309 1.124359 0.000000 11 H 3.828131 2.120521 2.583582 1.125815 1.800236 12 C 3.979969 2.521918 3.510399 1.522220 2.178104 13 H 4.943342 3.309730 4.188378 2.179662 2.289141 14 H 4.466300 3.246157 4.201561 2.170733 2.916129 15 C 3.258390 2.170680 2.566256 2.831904 2.868588 16 H 2.876097 2.429552 2.527878 3.520678 3.658922 17 C 3.782912 2.916810 3.665658 3.164963 3.344857 18 H 3.934330 3.643095 4.426432 4.042240 4.373771 19 C 4.470403 2.814515 2.928152 2.943897 2.395097 20 C 5.091118 3.742874 4.429188 3.437050 3.232878 21 O 5.085447 3.358953 3.078172 3.491591 2.715155 22 O 6.114911 4.806281 5.562952 4.273751 4.062665 23 O 5.397008 3.681890 4.066222 3.313863 2.681811 11 12 13 14 15 11 H 0.000000 12 C 2.171826 0.000000 13 H 2.888861 1.123817 0.000000 14 H 2.264625 1.126235 1.801669 0.000000 15 C 3.884620 3.205003 3.443936 4.285583 0.000000 16 H 4.444730 4.064016 4.459294 5.072787 1.092782 17 C 4.260311 2.826806 2.895823 3.881684 1.406447 18 H 5.078235 3.504132 3.650367 4.427987 2.229820 19 C 3.951557 3.524492 3.404461 4.610575 1.488071 20 C 4.522378 2.938611 2.424345 3.973706 2.327043 21 O 4.295254 4.393167 4.272566 5.397055 2.503441 22 O 5.271959 3.445689 2.661137 4.290477 3.535846 23 O 4.342719 3.372152 2.821320 4.424619 2.359164 16 17 18 19 20 16 H 0.000000 17 C 2.232267 0.000000 18 H 2.690202 1.092749 0.000000 19 C 2.247791 2.329171 3.340072 0.000000 20 C 3.346972 1.488202 2.245949 2.279222 0.000000 21 O 2.929346 3.537718 4.525550 1.220517 3.406783 22 O 4.535202 2.503319 2.931244 3.406584 1.220603 23 O 3.343795 2.360601 3.337535 1.409820 1.409875 21 22 23 21 O 0.000000 22 O 4.438248 0.000000 23 O 2.234737 2.234238 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 -1.412959 -1.335557 0.082306 2 1 0 -1.287777 -2.420949 -0.062708 3 6 0 -2.326620 -0.618784 -0.689208 4 1 0 -2.952066 -1.124920 -1.438426 5 6 0 -2.284639 0.776121 -0.631172 6 1 0 -2.879432 1.379962 -1.331612 7 6 0 -1.325859 1.373409 0.187259 8 1 0 -1.136323 2.457469 0.128477 9 6 0 -0.925548 0.712408 1.462355 10 1 0 0.111405 1.034195 1.754525 11 1 0 -1.612678 1.091960 2.269357 12 6 0 -1.000434 -0.807127 1.411773 13 1 0 -0.014960 -1.251185 1.719371 14 1 0 -1.759010 -1.165436 2.163161 15 6 0 0.301343 0.715587 -1.089980 16 1 0 -0.057009 1.374587 -1.884634 17 6 0 0.278511 -0.690578 -1.106471 18 1 0 -0.076348 -1.315164 -1.929919 19 6 0 1.446152 1.125219 -0.232094 20 6 0 1.401048 -1.153514 -0.246037 21 8 0 1.930422 2.193478 0.105493 22 8 0 1.837428 -2.243756 0.086853 23 8 0 2.076930 -0.030176 0.272657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2209330 0.8821288 0.6759167 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 470.6993302260 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 -0.011213 -0.000530 0.008674 Ang= -1.63 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) = -0.503387082959E-01 A.U. after 14 cycles NFock= 13 Conv=0.70D-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 0.000225635 -0.000606796 -0.000126924 2 1 -0.000061275 -0.000089665 -0.000118022 3 6 -0.000348580 0.000570286 -0.000167599 4 1 0.000076002 -0.000110812 -0.000009160 5 6 0.000113782 0.000384118 0.000321003 6 1 0.000004214 -0.000009888 -0.000017702 7 6 -0.000448859 -0.001447714 0.000353954 8 1 0.000105985 -0.000007014 -0.000139830 9 6 0.000219184 0.000539325 -0.000482487 10 1 -0.000204798 0.000157819 0.000366626 11 1 -0.000163893 -0.000154130 -0.000074383 12 6 -0.000154322 0.000754718 0.000385482 13 1 0.000016548 -0.000037920 0.000044545 14 1 0.000132912 0.000013754 0.000139184 15 6 -0.000038014 0.004691338 -0.000068101 16 1 0.000147789 -0.000061556 -0.000053904 17 6 -0.000198951 -0.003850962 -0.000844563 18 1 -0.000337144 -0.000256497 0.000002133 19 6 0.000354560 -0.000007567 0.000038637 20 6 0.000553190 -0.000452940 0.000613147 21 8 -0.000071453 -0.000118873 0.000052776 22 8 0.000078156 0.000183040 -0.000137678 23 8 -0.000000666 -0.000082067 -0.000077133 ------------------------------------------------------------------- Cartesian Forces: Max 0.004691338 RMS 0.000800331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003458187 RMS 0.000347522 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 39 40 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 --- -0.04424 -0.00174 0.00276 0.00751 0.00924 Eigenvalues --- 0.01021 0.01092 0.01492 0.02130 0.02494 Eigenvalues --- 0.02763 0.02968 0.03144 0.03492 0.03598 Eigenvalues --- 0.03665 0.03900 0.03992 0.04122 0.04231 Eigenvalues --- 0.04452 0.04636 0.05098 0.06135 0.06529 Eigenvalues --- 0.07038 0.07206 0.07625 0.08549 0.08785 Eigenvalues --- 0.09217 0.09773 0.10119 0.12564 0.14281 Eigenvalues --- 0.15243 0.15956 0.17568 0.18317 0.24652 Eigenvalues --- 0.29803 0.31404 0.31536 0.31994 0.32237 Eigenvalues --- 0.32401 0.33162 0.34112 0.35189 0.35618 Eigenvalues --- 0.36144 0.36419 0.36673 0.38024 0.41336 Eigenvalues --- 0.42525 0.43083 0.45649 0.56486 0.61028 Eigenvalues --- 0.72728 1.18924 1.19966 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D82 D81 1 0.53869 0.40521 -0.22634 0.20137 0.18892 D73 D67 D63 D74 R18 1 -0.17355 0.17301 -0.15488 -0.15457 -0.14753 RFO step: Lambda0=5.292694536D-06 Lambda=-1.74342535D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05685702 RMS(Int)= 0.00201577 Iteration 2 RMS(Cart)= 0.00234598 RMS(Int)= 0.00076885 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00076885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08280 0.00009 0.00000 -0.00029 -0.00029 2.08251 R2 2.63464 0.00047 0.00000 0.00359 0.00354 2.63819 R3 2.81366 0.00073 0.00000 0.01342 0.01355 2.82721 R4 4.09258 0.00006 0.00000 -0.06521 -0.06521 4.02737 R5 2.07757 0.00002 0.00000 -0.00026 -0.00026 2.07731 R6 2.63946 0.00011 0.00000 0.00160 0.00132 2.64078 R7 2.07786 0.00000 0.00000 0.00011 0.00011 2.07796 R8 2.63604 -0.00028 0.00000 -0.01404 -0.01426 2.62179 R9 2.08262 0.00002 0.00000 0.00084 0.00084 2.08346 R10 2.81756 -0.00043 0.00000 -0.02220 -0.02240 2.79516 R11 4.10199 0.00024 0.00000 0.14404 0.14426 4.24625 R12 2.12473 -0.00005 0.00000 0.00067 0.00067 2.12540 R13 2.12748 -0.00001 0.00000 0.00136 0.00136 2.12884 R14 2.87658 -0.00008 0.00000 -0.00208 -0.00218 2.87439 R15 2.12371 0.00004 0.00000 -0.00065 -0.00065 2.12305 R16 2.12828 0.00000 0.00000 0.00050 0.00050 2.12878 R17 2.06506 -0.00005 0.00000 -0.00694 -0.00694 2.05812 R18 2.65780 0.00346 0.00000 0.03890 0.03923 2.69703 R19 2.81205 0.00015 0.00000 -0.01279 -0.01289 2.79916 R20 2.06500 0.00026 0.00000 0.00324 0.00324 2.06823 R21 2.81229 0.00062 0.00000 0.01193 0.01201 2.82430 R22 2.30644 -0.00012 0.00000 -0.00024 -0.00024 2.30620 R23 2.66417 0.00041 0.00000 0.00492 0.00490 2.66908 R24 2.30660 -0.00017 0.00000 -0.00126 -0.00126 2.30534 R25 2.66428 0.00025 0.00000 -0.00727 -0.00718 2.65710 A1 2.10355 0.00015 0.00000 -0.00358 -0.00399 2.09956 A2 2.02141 0.00025 0.00000 0.00743 0.00705 2.02846 A3 1.70354 -0.00027 0.00000 -0.00080 -0.00086 1.70268 A4 2.08658 -0.00043 0.00000 -0.02534 -0.02626 2.06032 A5 1.62579 -0.00006 0.00000 -0.01375 -0.01289 1.61290 A6 1.73963 0.00041 0.00000 0.06898 0.06827 1.80790 A7 2.10976 -0.00015 0.00000 -0.00356 -0.00323 2.10653 A8 2.06093 0.00001 0.00000 -0.00627 -0.00688 2.05406 A9 2.10039 0.00015 0.00000 0.00961 0.00989 2.11028 A10 2.10101 -0.00005 0.00000 -0.00685 -0.00640 2.09461 A11 2.06310 0.00010 0.00000 0.00411 0.00332 2.06642 A12 2.10646 -0.00003 0.00000 0.00179 0.00212 2.10858 A13 2.10377 0.00000 0.00000 -0.01921 -0.01965 2.08412 A14 2.09033 0.00010 0.00000 0.03846 0.03709 2.12742 A15 1.61106 -0.00003 0.00000 -0.01345 -0.01181 1.59925 A16 2.02142 -0.00016 0.00000 -0.00043 0.00005 2.02147 A17 1.70903 -0.00031 0.00000 0.00673 0.00707 1.71610 A18 1.73918 0.00051 0.00000 -0.04193 -0.04311 1.69607 A19 1.92087 0.00008 0.00000 0.00631 0.00726 1.92813 A20 1.87517 -0.00006 0.00000 0.01457 0.01591 1.89108 A21 1.98332 0.00011 0.00000 -0.01001 -0.01371 1.96961 A22 1.85473 -0.00004 0.00000 -0.01688 -0.01747 1.83726 A23 1.91739 0.00004 0.00000 0.00497 0.00578 1.92318 A24 1.90745 -0.00014 0.00000 0.00056 0.00206 1.90952 A25 1.97968 0.00006 0.00000 0.00613 0.00227 1.98194 A26 1.92529 0.00001 0.00000 0.00400 0.00548 1.93077 A27 1.87150 0.00004 0.00000 -0.01244 -0.01158 1.85992 A28 1.92006 0.00005 0.00000 -0.00023 0.00053 1.92059 A29 1.90557 -0.00012 0.00000 -0.00224 -0.00076 1.90480 A30 1.85700 -0.00005 0.00000 0.00433 0.00377 1.86077 A31 1.57010 0.00003 0.00000 -0.04853 -0.04879 1.52131 A32 1.87310 -0.00039 0.00000 -0.04092 -0.04184 1.83126 A33 1.72548 0.00055 0.00000 0.05421 0.05444 1.77991 A34 2.20071 0.00013 0.00000 0.00120 -0.00068 2.20003 A35 2.10076 0.00020 0.00000 0.02540 0.02585 2.12661 A36 1.86970 -0.00038 0.00000 -0.00346 -0.00322 1.86648 A37 1.87968 -0.00039 0.00000 0.02464 0.02347 1.90315 A38 1.56058 -0.00002 0.00000 0.02369 0.02388 1.58446 A39 1.75088 0.00044 0.00000 -0.01946 -0.01853 1.73235 A40 2.19637 0.00028 0.00000 -0.00671 -0.00674 2.18963 A41 1.86710 -0.00035 0.00000 -0.00808 -0.00841 1.85869 A42 2.09767 0.00009 0.00000 -0.00187 -0.00202 2.09565 A43 2.35413 0.00000 0.00000 0.00295 0.00303 2.35716 A44 1.90182 0.00008 0.00000 0.00531 0.00514 1.90697 A45 2.02723 -0.00008 0.00000 -0.00827 -0.00818 2.01904 A46 2.35350 0.00013 0.00000 -0.00329 -0.00335 2.35015 A47 1.90335 -0.00010 0.00000 0.00047 0.00058 1.90393 A48 2.02633 -0.00003 0.00000 0.00282 0.00277 2.02910 A49 1.88259 0.00076 0.00000 0.00605 0.00607 1.88866 D1 0.02317 0.00000 0.00000 -0.03277 -0.03267 -0.00949 D2 -2.95244 -0.00012 0.00000 -0.03213 -0.03219 -2.98463 D3 -2.70438 0.00004 0.00000 0.02473 0.02429 -2.68009 D4 0.60320 -0.00008 0.00000 0.02536 0.02477 0.62796 D5 1.78140 -0.00033 0.00000 -0.04270 -0.04211 1.73929 D6 -1.19420 -0.00045 0.00000 -0.04206 -0.04164 -1.23584 D7 2.93655 0.00013 0.00000 -0.05332 -0.05359 2.88295 D8 0.77372 0.00002 0.00000 -0.06062 -0.06024 0.71347 D9 -1.24152 0.00004 0.00000 -0.06090 -0.06106 -1.30258 D10 -0.60024 0.00008 0.00000 -0.11028 -0.11038 -0.71062 D11 -2.76307 -0.00004 0.00000 -0.11758 -0.11703 -2.88010 D12 1.50488 -0.00001 0.00000 -0.11785 -0.11785 1.38703 D13 1.13201 0.00015 0.00000 -0.09167 -0.09307 1.03894 D14 -1.03082 0.00003 0.00000 -0.09897 -0.09972 -1.13054 D15 -3.04606 0.00006 0.00000 -0.09925 -0.10054 3.13659 D16 3.11874 0.00013 0.00000 0.05404 0.05462 -3.10983 D17 0.89008 -0.00007 0.00000 0.04613 0.04572 0.93580 D18 -1.21505 -0.00020 0.00000 0.04503 0.04490 -1.17015 D19 1.00045 0.00003 0.00000 0.06041 0.06119 1.06164 D20 -1.22821 -0.00017 0.00000 0.05251 0.05229 -1.17592 D21 2.94985 -0.00030 0.00000 0.05141 0.05147 3.00132 D22 -1.10608 0.00042 0.00000 0.07824 0.07983 -1.02625 D23 2.94844 0.00022 0.00000 0.07033 0.07094 3.01938 D24 0.84332 0.00009 0.00000 0.06923 0.07012 0.91344 D25 2.98052 0.00006 0.00000 -0.01194 -0.01159 2.96892 D26 0.00774 -0.00008 0.00000 -0.00580 -0.00556 0.00218 D27 0.00398 -0.00002 0.00000 -0.01002 -0.00982 -0.00583 D28 -2.96880 -0.00017 0.00000 -0.00387 -0.00378 -2.97258 D29 2.95020 0.00011 0.00000 -0.00630 -0.00557 2.94463 D30 -0.59430 -0.00010 0.00000 0.04725 0.04830 -0.54600 D31 1.19448 0.00049 0.00000 -0.00310 -0.00400 1.19048 D32 -0.02203 -0.00004 0.00000 0.00073 0.00137 -0.02066 D33 2.71665 -0.00025 0.00000 0.05428 0.05524 2.77189 D34 -1.77775 0.00035 0.00000 0.00393 0.00294 -1.77481 D35 2.70417 0.00030 0.00000 -0.12611 -0.12697 2.57720 D36 -1.56673 0.00026 0.00000 -0.13478 -0.13504 -1.70176 D37 0.54558 0.00010 0.00000 -0.13018 -0.13007 0.41550 D38 -0.82199 0.00013 0.00000 -0.07976 -0.07972 -0.90171 D39 1.19029 0.00009 0.00000 -0.08843 -0.08779 1.10251 D40 -2.98059 -0.00007 0.00000 -0.08384 -0.08283 -3.06341 D41 0.98861 0.00000 0.00000 -0.09478 -0.09458 0.89403 D42 3.00089 -0.00004 0.00000 -0.10345 -0.10264 2.89825 D43 -1.16999 -0.00020 0.00000 -0.09885 -0.09768 -1.26767 D44 1.16568 -0.00002 0.00000 0.01605 0.01692 1.18260 D45 -1.06984 -0.00007 0.00000 0.04392 0.04236 -1.02747 D46 -3.00977 0.00024 0.00000 0.03806 0.03804 -2.97173 D47 -0.95081 0.00003 0.00000 0.03723 0.03823 -0.91257 D48 3.09686 -0.00002 0.00000 0.06511 0.06368 -3.12265 D49 1.15692 0.00029 0.00000 0.05925 0.05936 1.21628 D50 -3.01053 0.00015 0.00000 0.04628 0.04678 -2.96375 D51 1.03714 0.00010 0.00000 0.07416 0.07222 1.10936 D52 -0.90280 0.00041 0.00000 0.06830 0.06790 -0.83489 D53 0.03563 0.00003 0.00000 0.15614 0.15553 0.19116 D54 2.20131 0.00012 0.00000 0.16571 0.16483 2.36614 D55 -2.05013 0.00002 0.00000 0.16950 0.16924 -1.88089 D56 -2.12486 -0.00019 0.00000 0.15133 0.15159 -1.97327 D57 0.04082 -0.00009 0.00000 0.16090 0.16089 0.20171 D58 2.07257 -0.00019 0.00000 0.16469 0.16530 2.23787 D59 2.12974 -0.00008 0.00000 0.16853 0.16820 2.29794 D60 -1.98777 0.00001 0.00000 0.17810 0.17750 -1.81027 D61 0.04398 -0.00009 0.00000 0.18189 0.18191 0.22589 D62 0.04084 -0.00009 0.00000 -0.05926 -0.05870 -0.01786 D63 1.83066 -0.00031 0.00000 -0.01112 -0.01102 1.81964 D64 -1.82836 -0.00028 0.00000 -0.04411 -0.04375 -1.87211 D65 -1.75838 0.00012 0.00000 0.03833 0.03865 -1.71972 D66 0.03144 -0.00009 0.00000 0.08647 0.08633 0.11777 D67 2.65561 -0.00006 0.00000 0.05348 0.05361 2.70921 D68 1.87980 0.00021 0.00000 -0.01637 -0.01612 1.86369 D69 -2.61356 -0.00001 0.00000 0.03177 0.03156 -2.58200 D70 0.01060 0.00003 0.00000 -0.00122 -0.00116 0.00944 D71 -1.22200 -0.00023 0.00000 -0.01593 -0.01664 -1.23864 D72 1.92377 -0.00028 0.00000 -0.01386 -0.01474 1.90903 D73 0.43946 0.00018 0.00000 -0.03510 -0.03494 0.40452 D74 -2.69796 0.00013 0.00000 -0.03304 -0.03305 -2.73101 D75 3.11854 0.00009 0.00000 0.00825 0.00846 3.12700 D76 -0.01888 0.00004 0.00000 0.01031 0.01035 -0.00852 D77 1.18452 0.00031 0.00000 -0.02519 -0.02456 1.15996 D78 -1.95817 0.00028 0.00000 -0.02473 -0.02397 -1.98214 D79 -3.13953 -0.00005 0.00000 -0.00870 -0.00898 3.13467 D80 0.00097 -0.00008 0.00000 -0.00824 -0.00840 -0.00743 D81 -0.48031 0.00005 0.00000 -0.04102 -0.04111 -0.52142 D82 2.66019 0.00002 0.00000 -0.04056 -0.04053 2.61966 D83 0.01941 -0.00008 0.00000 -0.01529 -0.01556 0.00385 D84 -3.11889 -0.00012 0.00000 -0.01368 -0.01410 -3.13299 D85 -0.01281 0.00011 0.00000 0.01471 0.01495 0.00214 D86 3.12792 0.00008 0.00000 0.01507 0.01540 -3.13986 Item Value Threshold Converged? Maximum Force 0.003458 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.238314 0.001800 NO RMS Displacement 0.056637 0.001200 NO Predicted change in Energy=-6.215348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391238 -1.337915 0.173862 2 1 0 -1.229957 -2.423822 0.077764 3 6 0 -2.341909 -0.694110 -0.620332 4 1 0 -2.933632 -1.257888 -1.355451 5 6 0 -2.370395 0.702815 -0.595279 6 1 0 -2.986341 1.253483 -1.320895 7 6 0 -1.456611 1.367063 0.210092 8 1 0 -1.335064 2.457832 0.105242 9 6 0 -0.958701 0.781866 1.474001 10 1 0 0.101881 1.103529 1.665509 11 1 0 -1.557790 1.213374 2.324870 12 6 0 -1.060397 -0.735522 1.502758 13 1 0 -0.112131 -1.177256 1.912452 14 1 0 -1.886580 -1.037006 2.206699 15 6 0 0.257154 0.722055 -1.092243 16 1 0 -0.157951 1.367385 -1.865155 17 6 0 0.214102 -0.704417 -1.076556 18 1 0 -0.150802 -1.337575 -1.891297 19 6 0 1.428837 1.127453 -0.281740 20 6 0 1.365287 -1.154487 -0.236371 21 8 0 1.938806 2.192323 0.027027 22 8 0 1.796968 -2.239720 0.115997 23 8 0 2.070066 -0.026648 0.220044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102017 0.000000 3 C 1.396067 2.171561 0.000000 4 H 2.173518 2.513168 1.099265 0.000000 5 C 2.390587 3.395504 1.397440 2.177029 0.000000 6 H 3.390279 4.308561 2.167763 2.512162 1.099610 7 C 2.706010 3.799960 2.392027 3.394538 1.387389 8 H 3.796783 4.882863 3.387467 4.300654 2.154698 9 C 2.524069 3.507064 2.911701 4.008336 2.506203 10 H 3.227238 4.091080 3.798511 4.890484 3.374001 11 H 3.341204 4.287907 3.595490 4.641642 3.073803 12 C 1.496094 2.215788 2.480222 3.457056 2.861236 13 H 2.164399 2.483856 3.408861 4.318166 3.863048 14 H 2.113844 2.624267 2.883922 3.719411 3.333487 15 C 2.926379 3.671098 2.997223 3.764382 2.674202 16 H 3.605167 4.392879 3.251002 3.854382 2.636123 17 C 2.131192 2.524701 2.596428 3.208168 2.981871 18 H 2.409058 2.494335 2.613493 2.835071 3.281684 19 C 3.773385 4.450841 4.201340 5.086634 3.835725 20 C 2.792914 2.906060 3.755353 4.443393 4.187327 21 O 4.855238 5.599324 5.203373 6.128284 4.601642 22 O 3.313798 3.032760 4.478995 5.050518 5.150858 23 O 3.701646 4.081280 4.540623 5.388426 4.573244 6 7 8 9 10 6 H 0.000000 7 C 2.167232 0.000000 8 H 2.492195 1.102517 0.000000 9 C 3.484995 1.479134 2.196364 0.000000 10 H 4.298629 2.148624 2.516621 1.124711 0.000000 11 H 3.915861 2.122767 2.554414 1.126536 1.789225 12 C 3.954544 2.499767 3.496570 1.521064 2.181624 13 H 4.962268 3.343534 4.239745 2.178779 2.304075 14 H 4.347382 3.154498 4.115117 2.169355 2.971322 15 C 3.294685 2.247021 2.642357 2.840333 2.788338 16 H 2.882530 2.448095 2.541089 3.483389 3.550032 17 C 3.759775 2.955973 3.714348 3.176452 3.286364 18 H 3.883197 3.665521 4.449018 4.058321 4.321309 19 C 4.537567 2.936856 3.091733 2.983688 2.356516 20 C 5.090303 3.810598 4.522991 3.475019 3.211228 21 O 5.191858 3.499061 3.285550 3.532516 2.691541 22 O 6.094848 4.858345 5.645949 4.309045 4.056060 23 O 5.438794 3.792095 4.216721 3.376320 2.690804 11 12 13 14 15 11 H 0.000000 12 C 2.172892 0.000000 13 H 2.824027 1.123470 0.000000 14 H 2.277340 1.126501 1.804140 0.000000 15 C 3.900265 3.254919 3.573786 4.309630 0.000000 16 H 4.420359 4.071789 4.554955 5.034804 1.089108 17 C 4.288032 2.877182 3.043710 3.911936 1.427208 18 H 5.124745 3.565030 3.807322 4.460587 2.246552 19 C 3.965064 3.584884 3.535640 4.676452 1.481250 20 C 4.550945 3.013975 2.607820 4.069033 2.341344 21 O 4.297046 4.443566 4.372098 5.460139 2.498481 22 O 5.296921 3.514293 2.828558 4.402963 3.550068 23 O 4.373704 3.456538 2.991677 4.541219 2.359938 16 17 18 19 20 16 H 0.000000 17 C 2.247816 0.000000 18 H 2.705096 1.094462 0.000000 19 C 2.254477 2.337319 3.341002 0.000000 20 C 3.366457 1.494557 2.251850 2.283276 0.000000 21 O 2.942324 3.547338 4.528423 1.220391 3.405795 22 O 4.556082 2.506951 2.938861 3.410509 1.219935 23 O 3.354914 2.363291 3.332949 1.412414 1.406076 21 22 23 21 O 0.000000 22 O 4.435205 0.000000 23 O 2.231215 2.232285 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 -1.370706 -1.324844 0.096903 2 1 0 -1.218226 -2.411102 -0.009088 3 6 0 -2.288935 -0.659769 -0.717672 4 1 0 -2.863319 -1.206918 -1.478654 5 6 0 -2.303100 0.736925 -0.674236 6 1 0 -2.889952 1.304194 -1.411089 7 6 0 -1.407957 1.379965 0.168418 8 1 0 -1.271397 2.470612 0.082492 9 6 0 -0.956367 0.772250 1.439082 10 1 0 0.101085 1.079373 1.668092 11 1 0 -1.577204 1.198965 2.276672 12 6 0 -1.075304 -0.744150 1.443689 13 1 0 -0.145211 -1.201983 1.876703 14 1 0 -1.926412 -1.045785 2.117213 15 6 0 0.338823 0.733340 -1.088458 16 1 0 -0.044789 1.393638 -1.864992 17 6 0 0.279891 -0.692641 -1.093824 18 1 0 -0.066046 -1.310635 -1.928245 19 6 0 1.488766 1.114604 -0.236184 20 6 0 1.399172 -1.166883 -0.224338 21 8 0 2.000255 2.169426 0.103058 22 8 0 1.807815 -2.261541 0.126341 23 8 0 2.101402 -0.053277 0.269428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2176436 0.8664620 0.6681060 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 469.3492356268 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.008992 0.006308 0.002314 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.486008886494E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-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 -0.004055778 0.001068521 0.004062849 2 1 0.000915205 0.000006244 0.000484562 3 6 0.000704132 -0.002448218 0.000166298 4 1 0.000009206 0.000621524 -0.000446672 5 6 -0.001073454 -0.000296106 -0.001119601 6 1 -0.000401334 0.000427712 0.000337508 7 6 0.000380774 0.007470124 -0.005131488 8 1 0.001339802 0.000443893 -0.000147942 9 6 0.000959013 -0.003527685 0.004472264 10 1 0.000151705 0.000028570 0.000054512 11 1 -0.001122902 -0.000550169 -0.000545396 12 6 0.002237213 -0.003006104 -0.001919677 13 1 0.000275538 0.000242820 -0.001578238 14 1 0.000448015 -0.000146019 0.000276327 15 6 -0.003628269 -0.022125648 0.001262540 16 1 0.000576100 0.000686143 -0.000355500 17 6 0.006451688 0.017797793 0.000104670 18 1 -0.000237196 0.000809290 0.001102090 19 6 -0.000638656 -0.000832549 -0.000121362 20 6 -0.003465000 0.002869204 -0.001873870 21 8 0.000253745 0.000880300 0.000189220 22 8 0.000168727 -0.001057666 0.000087986 23 8 -0.000248274 0.000638027 0.000638920 ------------------------------------------------------------------- Cartesian Forces: Max 0.022125648 RMS 0.003953992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015646007 RMS 0.001652334 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 41 42 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 --- -0.04371 -0.00222 0.00274 0.00775 0.00937 Eigenvalues --- 0.01031 0.01105 0.01493 0.02136 0.02498 Eigenvalues --- 0.02730 0.02969 0.03144 0.03503 0.03595 Eigenvalues --- 0.03660 0.03887 0.03991 0.04109 0.04283 Eigenvalues --- 0.04423 0.04647 0.05015 0.06111 0.06504 Eigenvalues --- 0.07041 0.07221 0.07628 0.08500 0.08908 Eigenvalues --- 0.09196 0.09774 0.10156 0.12533 0.14239 Eigenvalues --- 0.15163 0.15972 0.17558 0.18193 0.24842 Eigenvalues --- 0.29805 0.31458 0.31542 0.32005 0.32236 Eigenvalues --- 0.32402 0.33148 0.34130 0.35271 0.35616 Eigenvalues --- 0.36124 0.36419 0.36903 0.38023 0.41359 Eigenvalues --- 0.42502 0.43092 0.45661 0.56466 0.61202 Eigenvalues --- 0.72677 1.18925 1.19966 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D82 D81 1 0.52993 0.41474 -0.22603 0.19936 0.18240 D67 D73 D63 D74 R18 1 0.17465 -0.16950 -0.16550 -0.15049 -0.14173 RFO step: Lambda0=2.640287763D-04 Lambda=-3.05546258D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09512355 RMS(Int)= 0.00367298 Iteration 2 RMS(Cart)= 0.00453097 RMS(Int)= 0.00134977 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00134975 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08251 0.00009 0.00000 0.00150 0.00150 2.08401 R2 2.63819 -0.00003 0.00000 0.00905 0.00917 2.64735 R3 2.82721 -0.00326 0.00000 -0.01678 -0.01643 2.81078 R4 4.02737 0.00177 0.00000 0.02598 0.02585 4.05322 R5 2.07731 -0.00003 0.00000 -0.00071 -0.00071 2.07659 R6 2.64078 0.00081 0.00000 -0.01214 -0.01105 2.62973 R7 2.07796 0.00022 0.00000 0.00085 0.00085 2.07882 R8 2.62179 0.00099 0.00000 0.01513 0.01604 2.63782 R9 2.08346 0.00060 0.00000 -0.00202 -0.00202 2.08144 R10 2.79516 0.00506 0.00000 0.05285 0.05155 2.84671 R11 4.24625 -0.00124 0.00000 -0.14926 -0.14896 4.09730 R12 2.12540 0.00016 0.00000 -0.00149 -0.00149 2.12391 R13 2.12884 -0.00003 0.00000 -0.00263 -0.00263 2.12622 R14 2.87439 -0.00002 0.00000 0.00411 0.00298 2.87738 R15 2.12305 -0.00044 0.00000 -0.00148 -0.00148 2.12157 R16 2.12878 -0.00012 0.00000 -0.00023 -0.00023 2.12855 R17 2.05812 0.00044 0.00000 0.01030 0.01030 2.06842 R18 2.69703 -0.01565 0.00000 -0.05901 -0.05891 2.63812 R19 2.79916 0.00015 0.00000 0.02111 0.02136 2.82052 R20 2.06823 -0.00121 0.00000 -0.00240 -0.00240 2.06584 R21 2.82430 -0.00298 0.00000 -0.01517 -0.01528 2.80902 R22 2.30620 0.00092 0.00000 0.00084 0.00084 2.30704 R23 2.66908 -0.00238 0.00000 -0.00564 -0.00571 2.66336 R24 2.30534 0.00103 0.00000 0.00218 0.00218 2.30752 R25 2.65710 -0.00134 0.00000 0.00186 0.00157 2.65867 A1 2.09956 -0.00042 0.00000 0.02041 0.02057 2.12013 A2 2.02846 -0.00123 0.00000 -0.01082 -0.01259 2.01586 A3 1.70268 0.00116 0.00000 -0.01295 -0.01101 1.69167 A4 2.06032 0.00207 0.00000 0.01832 0.01797 2.07829 A5 1.61290 0.00005 0.00000 -0.02158 -0.02257 1.59032 A6 1.80790 -0.00214 0.00000 -0.02472 -0.02562 1.78228 A7 2.10653 0.00073 0.00000 0.00505 0.00575 2.11228 A8 2.05406 0.00010 0.00000 0.00582 0.00449 2.05855 A9 2.11028 -0.00094 0.00000 -0.00945 -0.00897 2.10131 A10 2.09461 0.00067 0.00000 0.00728 0.00746 2.10207 A11 2.06642 -0.00078 0.00000 0.00833 0.00771 2.07413 A12 2.10858 0.00000 0.00000 -0.01393 -0.01368 2.09490 A13 2.08412 0.00018 0.00000 0.01904 0.01593 2.10006 A14 2.12742 -0.00078 0.00000 -0.04205 -0.04178 2.08564 A15 1.59925 0.00061 0.00000 0.06859 0.06607 1.66533 A16 2.02147 0.00086 0.00000 -0.00083 -0.00088 2.02059 A17 1.71610 0.00118 0.00000 0.04018 0.04095 1.75705 A18 1.69607 -0.00261 0.00000 -0.03936 -0.03868 1.65739 A19 1.92813 -0.00037 0.00000 -0.01289 -0.01231 1.91582 A20 1.89108 0.00027 0.00000 -0.01342 -0.01253 1.87855 A21 1.96961 -0.00008 0.00000 0.01279 0.01044 1.98006 A22 1.83726 0.00036 0.00000 0.02051 0.02011 1.85737 A23 1.92318 -0.00038 0.00000 0.00046 0.00065 1.92383 A24 1.90952 0.00025 0.00000 -0.00723 -0.00591 1.90360 A25 1.98194 -0.00022 0.00000 0.00257 0.00158 1.98353 A26 1.93077 -0.00022 0.00000 -0.00906 -0.00850 1.92227 A27 1.85992 -0.00006 0.00000 0.00414 0.00421 1.86413 A28 1.92059 0.00001 0.00000 0.00559 0.00495 1.92553 A29 1.90480 0.00032 0.00000 -0.00877 -0.00752 1.89729 A30 1.86077 0.00021 0.00000 0.00561 0.00547 1.86624 A31 1.52131 -0.00028 0.00000 0.00187 0.00380 1.52512 A32 1.83126 0.00221 0.00000 0.04265 0.03707 1.86833 A33 1.77991 -0.00234 0.00000 0.05610 0.05890 1.83882 A34 2.20003 -0.00012 0.00000 0.02216 0.01953 2.21956 A35 2.12661 -0.00102 0.00000 -0.06260 -0.06375 2.06286 A36 1.86648 0.00121 0.00000 -0.00441 -0.00553 1.86094 A37 1.90315 0.00162 0.00000 -0.01285 -0.01675 1.88640 A38 1.58446 0.00002 0.00000 0.00819 0.01105 1.59551 A39 1.73235 -0.00250 0.00000 -0.06363 -0.06239 1.66996 A40 2.18963 -0.00113 0.00000 -0.00425 -0.00601 2.18363 A41 1.85869 0.00170 0.00000 0.01862 0.01952 1.87821 A42 2.09565 -0.00024 0.00000 0.02082 0.01953 2.11517 A43 2.35716 -0.00015 0.00000 -0.00288 -0.00311 2.35405 A44 1.90697 -0.00005 0.00000 -0.00170 -0.00126 1.90571 A45 2.01904 0.00020 0.00000 0.00462 0.00438 2.02342 A46 2.35015 -0.00073 0.00000 0.00023 0.00017 2.35032 A47 1.90393 0.00074 0.00000 -0.00216 -0.00242 1.90151 A48 2.02910 -0.00001 0.00000 0.00194 0.00181 2.03091 A49 1.88866 -0.00360 0.00000 -0.01024 -0.01040 1.87826 D1 -0.00949 0.00013 0.00000 0.05477 0.05516 0.04567 D2 -2.98463 0.00095 0.00000 0.04619 0.04727 -2.93735 D3 -2.68009 -0.00056 0.00000 -0.00730 -0.00806 -2.68815 D4 0.62796 0.00026 0.00000 -0.01588 -0.01595 0.61202 D5 1.73929 0.00145 0.00000 0.02969 0.03114 1.77043 D6 -1.23584 0.00227 0.00000 0.02111 0.02325 -1.21259 D7 2.88295 -0.00058 0.00000 0.00226 0.00131 2.88426 D8 0.71347 -0.00026 0.00000 0.00002 0.00023 0.71370 D9 -1.30258 -0.00035 0.00000 -0.00431 -0.00425 -1.30683 D10 -0.71062 0.00025 0.00000 0.06981 0.06918 -0.64144 D11 -2.88010 0.00058 0.00000 0.06758 0.06810 -2.81200 D12 1.38703 0.00048 0.00000 0.06324 0.06363 1.45066 D13 1.03894 -0.00024 0.00000 0.03607 0.03314 1.07208 D14 -1.13054 0.00009 0.00000 0.03384 0.03206 -1.09848 D15 3.13659 -0.00001 0.00000 0.02950 0.02759 -3.11901 D16 -3.10983 -0.00037 0.00000 0.13893 0.13697 -2.97287 D17 0.93580 0.00039 0.00000 0.14363 0.14346 1.07926 D18 -1.17015 0.00091 0.00000 0.12794 0.12818 -1.04197 D19 1.06164 -0.00011 0.00000 0.12373 0.12114 1.18277 D20 -1.17592 0.00065 0.00000 0.12842 0.12763 -1.04829 D21 3.00132 0.00118 0.00000 0.11274 0.11235 3.11367 D22 -1.02625 -0.00189 0.00000 0.11569 0.11307 -0.91318 D23 3.01938 -0.00113 0.00000 0.12038 0.11956 3.13894 D24 0.91344 -0.00061 0.00000 0.10470 0.10428 1.01771 D25 2.96892 -0.00019 0.00000 0.02436 0.02379 2.99271 D26 0.00218 0.00052 0.00000 0.01508 0.01534 0.01752 D27 -0.00583 0.00047 0.00000 0.01431 0.01448 0.00865 D28 -2.97258 0.00118 0.00000 0.00502 0.00604 -2.96654 D29 2.94463 -0.00064 0.00000 0.04040 0.03986 2.98449 D30 -0.54600 0.00043 0.00000 -0.03962 -0.03953 -0.58553 D31 1.19048 -0.00238 0.00000 -0.04827 -0.05116 1.13932 D32 -0.02066 0.00001 0.00000 0.02881 0.02926 0.00860 D33 2.77189 0.00108 0.00000 -0.05121 -0.05013 2.72176 D34 -1.77481 -0.00173 0.00000 -0.05986 -0.06176 -1.83657 D35 2.57720 -0.00057 0.00000 0.08727 0.08621 2.66341 D36 -1.70176 -0.00018 0.00000 0.09727 0.09662 -1.60514 D37 0.41550 0.00026 0.00000 0.08706 0.08712 0.50262 D38 -0.90171 0.00036 0.00000 0.01406 0.01397 -0.88775 D39 1.10251 0.00074 0.00000 0.02406 0.02438 1.12688 D40 -3.06341 0.00119 0.00000 0.01385 0.01488 -3.04854 D41 0.89403 0.00054 0.00000 0.03885 0.03995 0.93398 D42 2.89825 0.00092 0.00000 0.04886 0.05037 2.94862 D43 -1.26767 0.00137 0.00000 0.03865 0.04086 -1.22680 D44 1.18260 0.00034 0.00000 0.18812 0.18875 1.37135 D45 -1.02747 0.00025 0.00000 0.15863 0.16106 -0.86642 D46 -2.97173 -0.00093 0.00000 0.12852 0.12896 -2.84277 D47 -0.91257 -0.00009 0.00000 0.15130 0.14986 -0.76271 D48 -3.12265 -0.00018 0.00000 0.12180 0.12217 -3.00048 D49 1.21628 -0.00137 0.00000 0.09170 0.09007 1.30635 D50 -2.96375 -0.00064 0.00000 0.15247 0.15174 -2.81201 D51 1.10936 -0.00073 0.00000 0.12297 0.12405 1.23341 D52 -0.83489 -0.00192 0.00000 0.09287 0.09195 -0.74295 D53 0.19116 -0.00082 0.00000 -0.10148 -0.10180 0.08935 D54 2.36614 -0.00126 0.00000 -0.10717 -0.10798 2.25815 D55 -1.88089 -0.00082 0.00000 -0.10231 -0.10295 -1.98384 D56 -1.97327 0.00001 0.00000 -0.09431 -0.09379 -2.06706 D57 0.20171 -0.00044 0.00000 -0.09999 -0.09997 0.10174 D58 2.23787 0.00000 0.00000 -0.09514 -0.09494 2.14293 D59 2.29794 -0.00036 0.00000 -0.11515 -0.11500 2.18293 D60 -1.81027 -0.00080 0.00000 -0.12083 -0.12119 -1.93145 D61 0.22589 -0.00036 0.00000 -0.11597 -0.11615 0.10974 D62 -0.01786 -0.00009 0.00000 -0.15581 -0.15747 -0.17533 D63 1.81964 0.00066 0.00000 -0.15783 -0.15974 1.65990 D64 -1.87211 0.00133 0.00000 -0.08669 -0.08859 -1.96069 D65 -1.71972 -0.00138 0.00000 -0.19911 -0.19984 -1.91956 D66 0.11777 -0.00063 0.00000 -0.20113 -0.20211 -0.08434 D67 2.70921 0.00003 0.00000 -0.12999 -0.13095 2.57826 D68 1.86369 -0.00133 0.00000 -0.07782 -0.07774 1.78594 D69 -2.58200 -0.00058 0.00000 -0.07984 -0.08001 -2.66202 D70 0.00944 0.00009 0.00000 -0.00870 -0.00886 0.00058 D71 -1.23864 0.00150 0.00000 0.09195 0.09028 -1.14836 D72 1.90903 0.00150 0.00000 0.08446 0.08165 1.99068 D73 0.40452 -0.00060 0.00000 0.11386 0.11155 0.51607 D74 -2.73101 -0.00059 0.00000 0.10637 0.10292 -2.62809 D75 3.12700 -0.00041 0.00000 0.02413 0.02631 -3.12988 D76 -0.00852 -0.00040 0.00000 0.01664 0.01768 0.00916 D77 1.15996 -0.00104 0.00000 -0.00306 -0.00051 1.15945 D78 -1.98214 -0.00105 0.00000 0.03123 0.03417 -1.94797 D79 3.13467 0.00025 0.00000 -0.03628 -0.03740 3.09727 D80 -0.00743 0.00024 0.00000 -0.00199 -0.00271 -0.01014 D81 -0.52142 0.00049 0.00000 0.02077 0.02070 -0.50072 D82 2.61966 0.00048 0.00000 0.05506 0.05539 2.67505 D83 0.00385 0.00053 0.00000 -0.01793 -0.01930 -0.01546 D84 -3.13299 0.00054 0.00000 -0.02378 -0.02608 3.12412 D85 0.00214 -0.00050 0.00000 0.01225 0.01363 0.01577 D86 -3.13986 -0.00051 0.00000 0.03945 0.04116 -3.09870 Item Value Threshold Converged? Maximum Force 0.015646 0.000450 NO RMS Force 0.001652 0.000300 NO Maximum Displacement 0.438045 0.001800 NO RMS Displacement 0.094703 0.001200 NO Predicted change in Energy=-2.522314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359566 -1.333832 0.209643 2 1 0 -1.133619 -2.410812 0.137177 3 6 0 -2.340481 -0.736649 -0.592697 4 1 0 -2.943910 -1.335108 -1.289311 5 6 0 -2.398595 0.653335 -0.625768 6 1 0 -3.055033 1.166776 -1.343824 7 6 0 -1.471134 1.383901 0.118917 8 1 0 -1.397358 2.476190 -0.002135 9 6 0 -0.977486 0.835669 1.432321 10 1 0 0.053597 1.229159 1.645021 11 1 0 -1.645412 1.239366 2.242788 12 6 0 -0.983570 -0.685690 1.494517 13 1 0 0.014129 -1.065773 1.841738 14 1 0 -1.743338 -1.012956 2.258965 15 6 0 0.258706 0.736356 -1.016609 16 1 0 -0.032921 1.464086 -1.780431 17 6 0 0.191019 -0.655057 -1.107712 18 1 0 -0.240030 -1.210139 -1.945063 19 6 0 1.436867 1.051126 -0.156042 20 6 0 1.315356 -1.213171 -0.311491 21 8 0 1.950786 2.077872 0.258831 22 8 0 1.689573 -2.340276 -0.027499 23 8 0 2.056021 -0.151557 0.239665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102810 0.000000 3 C 1.400918 2.189076 0.000000 4 H 2.181057 2.543454 1.098887 0.000000 5 C 2.392974 3.401653 1.391591 2.166002 0.000000 6 H 3.397191 4.322538 2.167442 2.504944 1.100062 7 C 2.721535 3.809737 2.399769 3.397821 1.395876 8 H 3.816090 4.896096 3.400084 4.309830 2.171220 9 C 2.519456 3.498773 2.903555 3.998297 2.507694 10 H 3.259795 4.114907 3.821438 4.916382 3.391357 11 H 3.291919 4.244917 3.525298 4.559576 3.023133 12 C 1.487402 2.200212 2.490034 3.466176 2.879391 13 H 2.150030 2.456010 3.402791 4.315786 3.855536 14 H 2.109494 2.612994 2.926585 3.759709 3.395228 15 C 2.899685 3.629664 3.017485 3.823883 2.687173 16 H 3.680860 4.461345 3.402761 4.068236 2.754448 17 C 2.144871 2.527269 2.584644 3.212978 2.941133 18 H 2.431341 2.564340 2.542633 2.785067 3.142050 19 C 3.693479 4.321851 4.201805 5.115625 3.884540 20 C 2.727883 2.762812 3.697471 4.371767 4.168459 21 O 4.754006 5.447627 5.202076 6.164675 4.661431 22 O 3.219692 2.828871 4.374061 4.906292 5.102230 23 O 3.614541 3.910057 4.512692 5.360772 4.608735 6 7 8 9 10 6 H 0.000000 7 C 2.166908 0.000000 8 H 2.502515 1.101449 0.000000 9 C 3.483219 1.506412 2.219293 0.000000 10 H 4.312849 2.162809 2.524575 1.123925 0.000000 11 H 3.854359 2.135905 2.575061 1.125146 1.801127 12 C 3.972250 2.532430 3.522594 1.522642 2.182891 13 H 4.954981 3.342907 4.235288 2.183210 2.303685 14 H 4.410427 3.224721 4.172099 2.165014 2.938194 15 C 3.357558 2.168197 2.607437 2.745048 2.714626 16 H 3.067928 2.383781 2.459346 3.407182 3.434589 17 C 3.729836 2.902537 3.681026 3.168507 3.338667 18 H 3.733023 3.536195 4.324743 4.016951 4.350298 19 C 4.647727 2.939866 3.176055 2.898003 2.277929 20 C 5.082338 3.833349 4.589761 3.534933 3.374159 21 O 5.334494 3.494382 3.381838 3.390417 2.498232 22 O 6.045115 4.886820 5.720851 4.396692 4.267857 23 O 5.510746 3.848771 4.346188 3.405761 2.809111 11 12 13 14 15 11 H 0.000000 12 C 2.168820 0.000000 13 H 2.868550 1.122689 0.000000 14 H 2.254508 1.126379 1.807086 0.000000 15 C 3.808195 3.141850 3.387866 4.218727 0.000000 16 H 4.340152 4.031199 4.418429 5.037657 1.094560 17 C 4.264641 2.855205 2.983159 3.899275 1.396035 18 H 5.051066 3.557894 3.798066 4.469079 2.213506 19 C 3.910276 3.405788 3.239841 4.495153 1.492554 20 C 4.615780 2.970684 2.520181 4.000367 2.326877 21 O 4.191875 4.215998 4.017305 5.215392 2.507896 22 O 5.393530 3.492833 2.815230 4.332964 3.534315 23 O 4.432581 3.331527 2.751682 4.388019 2.365789 16 17 18 19 20 16 H 0.000000 17 C 2.234607 0.000000 18 H 2.687281 1.093195 0.000000 19 C 2.229227 2.317083 3.335551 0.000000 20 C 3.338165 1.486471 2.255614 2.272877 0.000000 21 O 2.910398 3.526063 4.524139 1.220835 3.400000 22 O 4.529120 2.500498 2.945782 3.403233 1.221088 23 O 3.324872 2.355244 3.341479 1.409391 1.406905 21 22 23 21 O 0.000000 22 O 4.435115 0.000000 23 O 2.231994 2.235207 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 -1.254382 -1.346033 0.276658 2 1 0 -0.981216 -2.414452 0.283752 3 6 0 -2.255118 -0.852527 -0.570426 4 1 0 -2.827291 -1.526045 -1.223530 5 6 0 -2.373572 0.527461 -0.705055 6 1 0 -3.047048 0.957928 -1.460876 7 6 0 -1.483759 1.350352 -0.012560 8 1 0 -1.456892 2.433121 -0.212762 9 6 0 -0.975305 0.921386 1.339009 10 1 0 0.036220 1.374265 1.525893 11 1 0 -1.665505 1.353229 2.115597 12 6 0 -0.915450 -0.590206 1.512059 13 1 0 0.095574 -0.899777 1.889452 14 1 0 -1.665225 -0.894066 2.295791 15 6 0 0.280089 0.698581 -1.091964 16 1 0 -0.037974 1.355271 -1.907842 17 6 0 0.273741 -0.697400 -1.081497 18 1 0 -0.127186 -1.330358 -1.877547 19 6 0 1.437729 1.126637 -0.252705 20 6 0 1.416096 -1.146116 -0.242883 21 8 0 1.903652 2.202452 0.087850 22 8 0 1.837235 -2.232020 0.123873 23 8 0 2.106129 -0.015673 0.231809 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2276012 0.8835902 0.6751478 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 471.0020406404 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999284 0.031479 -0.009581 -0.018670 Ang= 4.34 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) = -0.478930617046E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002234355 0.001542758 -0.005424476 2 1 -0.001926800 -0.000216802 -0.000641386 3 6 0.001462712 -0.003660343 0.003420118 4 1 0.000214823 -0.000710683 -0.000108459 5 6 0.000562552 0.005050173 -0.000713240 6 1 -0.000334738 -0.000366913 -0.000121487 7 6 0.005583258 -0.008443991 0.012502278 8 1 0.001716657 -0.000802086 -0.000601590 9 6 -0.005050669 0.004064761 -0.007738669 10 1 -0.001863840 0.000295451 0.002179551 11 1 -0.000107629 0.000089590 -0.000418966 12 6 -0.000703518 0.002799527 0.000518946 13 1 0.000760467 0.000499248 -0.000034630 14 1 0.000702261 -0.000647993 0.000785943 15 6 0.001635560 0.020267821 -0.001470722 16 1 -0.001164857 -0.001569588 -0.000683529 17 6 -0.003218013 -0.016683742 -0.001999041 18 1 0.001334139 -0.001615039 -0.000348765 19 6 0.000452453 0.003008255 0.000582915 20 6 0.000787298 -0.003518583 0.001785633 21 8 0.000402175 -0.000182350 -0.001154740 22 8 0.000825891 0.000531880 -0.001081878 23 8 0.000164173 0.000268653 0.000766194 ------------------------------------------------------------------- Cartesian Forces: Max 0.020267821 RMS 0.004216477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015280800 RMS 0.001847693 Search for a saddle point. Step number 51 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04440 -0.00116 0.00417 0.00813 0.00933 Eigenvalues --- 0.01042 0.01110 0.01492 0.02140 0.02511 Eigenvalues --- 0.02738 0.02977 0.03140 0.03519 0.03599 Eigenvalues --- 0.03676 0.03912 0.04005 0.04190 0.04360 Eigenvalues --- 0.04479 0.04635 0.05019 0.06172 0.06515 Eigenvalues --- 0.07043 0.07222 0.07628 0.08549 0.09004 Eigenvalues --- 0.09256 0.09812 0.10241 0.12571 0.14274 Eigenvalues --- 0.15187 0.16000 0.17564 0.18318 0.25002 Eigenvalues --- 0.29951 0.31495 0.31566 0.32018 0.32238 Eigenvalues --- 0.32402 0.33159 0.34143 0.35307 0.35634 Eigenvalues --- 0.36166 0.36425 0.37141 0.38144 0.41335 Eigenvalues --- 0.42523 0.43109 0.45751 0.56521 0.61392 Eigenvalues --- 0.72694 1.18925 1.19967 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D82 D67 1 0.51848 0.42353 -0.21695 0.19489 0.18521 D81 D73 D74 D63 R18 1 0.17972 -0.17130 -0.15258 -0.14758 -0.14563 RFO step: Lambda0=1.529892943D-04 Lambda=-4.95752069D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07774571 RMS(Int)= 0.00935923 Iteration 2 RMS(Cart)= 0.00859635 RMS(Int)= 0.00129400 Iteration 3 RMS(Cart)= 0.00010074 RMS(Int)= 0.00129017 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00129017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08401 -0.00014 0.00000 -0.00146 -0.00146 2.08255 R2 2.64735 -0.00469 0.00000 -0.02874 -0.02860 2.61876 R3 2.81078 0.00288 0.00000 0.01152 0.01164 2.82242 R4 4.05322 0.00053 0.00000 0.16318 0.16285 4.21607 R5 2.07659 0.00034 0.00000 0.00160 0.00160 2.07819 R6 2.62973 0.00293 0.00000 0.02358 0.02389 2.65362 R7 2.07882 0.00011 0.00000 -0.00184 -0.00184 2.07698 R8 2.63782 0.00037 0.00000 0.00176 0.00191 2.63973 R9 2.08144 -0.00061 0.00000 0.00121 0.00121 2.08264 R10 2.84671 -0.00937 0.00000 -0.06679 -0.06710 2.77961 R11 4.09730 0.00035 0.00000 -0.02941 -0.02903 4.06827 R12 2.12391 -0.00119 0.00000 -0.00336 -0.00336 2.12055 R13 2.12622 -0.00021 0.00000 0.00484 0.00484 2.13106 R14 2.87738 0.00014 0.00000 -0.00027 -0.00064 2.87674 R15 2.12157 0.00050 0.00000 0.00334 0.00334 2.12492 R16 2.12855 0.00025 0.00000 -0.00003 -0.00003 2.12852 R17 2.06842 -0.00026 0.00000 -0.00312 -0.00312 2.06530 R18 2.63812 0.01528 0.00000 0.04069 0.04093 2.67905 R19 2.82052 0.00014 0.00000 -0.00410 -0.00393 2.81659 R20 2.06584 0.00056 0.00000 -0.00499 -0.00499 2.06084 R21 2.80902 0.00216 0.00000 -0.00155 -0.00153 2.80749 R22 2.30704 -0.00038 0.00000 -0.00052 -0.00052 2.30652 R23 2.66336 0.00252 0.00000 -0.00189 -0.00210 2.66127 R24 2.30752 -0.00049 0.00000 -0.00116 -0.00116 2.30636 R25 2.65867 0.00300 0.00000 0.00880 0.00849 2.66716 A1 2.12013 0.00011 0.00000 -0.00515 -0.00509 2.11504 A2 2.01586 0.00141 0.00000 0.00152 0.00264 2.01850 A3 1.69167 -0.00110 0.00000 0.00467 0.00480 1.69647 A4 2.07829 -0.00192 0.00000 0.01964 0.01757 2.09586 A5 1.59032 0.00040 0.00000 -0.01477 -0.01356 1.57677 A6 1.78228 0.00168 0.00000 -0.03120 -0.03250 1.74978 A7 2.11228 -0.00039 0.00000 -0.00142 -0.00085 2.11142 A8 2.05855 -0.00084 0.00000 -0.00270 -0.00405 2.05450 A9 2.10131 0.00126 0.00000 0.00243 0.00315 2.10447 A10 2.10207 -0.00081 0.00000 -0.00739 -0.00681 2.09526 A11 2.07413 0.00067 0.00000 -0.01147 -0.01285 2.06128 A12 2.09490 0.00027 0.00000 0.02161 0.02228 2.11717 A13 2.10006 -0.00008 0.00000 -0.01117 -0.01381 2.08625 A14 2.08564 0.00012 0.00000 -0.00386 -0.00634 2.07929 A15 1.66533 -0.00126 0.00000 -0.01981 -0.01976 1.64556 A16 2.02059 -0.00038 0.00000 0.02101 0.02595 2.04654 A17 1.75705 -0.00215 0.00000 -0.10022 -0.10186 1.65519 A18 1.65739 0.00438 0.00000 0.10830 0.10781 1.76519 A19 1.91582 0.00051 0.00000 0.02617 0.02833 1.94414 A20 1.87855 -0.00016 0.00000 -0.01015 -0.00804 1.87051 A21 1.98006 0.00018 0.00000 -0.00468 -0.01177 1.96828 A22 1.85737 -0.00061 0.00000 -0.01167 -0.01266 1.84471 A23 1.92383 -0.00023 0.00000 0.00075 0.00342 1.92725 A24 1.90360 0.00025 0.00000 -0.00147 -0.00016 1.90344 A25 1.98353 0.00102 0.00000 0.01454 0.00773 1.99126 A26 1.92227 0.00044 0.00000 -0.00017 0.00211 1.92438 A27 1.86413 -0.00067 0.00000 0.00238 0.00417 1.86830 A28 1.92553 -0.00075 0.00000 -0.01049 -0.00840 1.91714 A29 1.89729 -0.00007 0.00000 0.00390 0.00570 1.90299 A30 1.86624 -0.00003 0.00000 -0.01120 -0.01221 1.85403 A31 1.52512 0.00130 0.00000 0.01753 0.01766 1.54277 A32 1.86833 -0.00166 0.00000 0.02511 0.02476 1.89309 A33 1.83882 0.00080 0.00000 -0.04397 -0.04336 1.79545 A34 2.21956 -0.00016 0.00000 -0.01943 -0.01880 2.20076 A35 2.06286 0.00029 0.00000 0.01676 0.01686 2.07972 A36 1.86094 -0.00034 0.00000 0.00058 0.00004 1.86098 A37 1.88640 -0.00198 0.00000 -0.04974 -0.05013 1.83627 A38 1.59551 -0.00034 0.00000 -0.04832 -0.04676 1.54875 A39 1.66996 0.00306 0.00000 0.03366 0.03331 1.70327 A40 2.18363 0.00171 0.00000 0.03674 0.03501 2.21864 A41 1.87821 -0.00188 0.00000 -0.00769 -0.00805 1.87016 A42 2.11517 -0.00010 0.00000 0.00501 0.00441 2.11958 A43 2.35405 0.00010 0.00000 -0.00297 -0.00309 2.35096 A44 1.90571 -0.00058 0.00000 -0.00113 -0.00107 1.90464 A45 2.02342 0.00049 0.00000 0.00414 0.00402 2.02744 A46 2.35032 0.00067 0.00000 0.00735 0.00712 2.35745 A47 1.90151 -0.00073 0.00000 -0.00007 -0.00046 1.90105 A48 2.03091 0.00006 0.00000 -0.00606 -0.00629 2.02462 A49 1.87826 0.00353 0.00000 0.00913 0.00864 1.88690 D1 0.04567 -0.00051 0.00000 0.00129 0.00090 0.04656 D2 -2.93735 -0.00089 0.00000 0.01311 0.01259 -2.92476 D3 -2.68815 0.00031 0.00000 -0.04440 -0.04542 -2.73357 D4 0.61202 -0.00007 0.00000 -0.03257 -0.03372 0.57830 D5 1.77043 -0.00154 0.00000 -0.00300 -0.00238 1.76805 D6 -1.21259 -0.00192 0.00000 0.00882 0.00932 -1.20327 D7 2.88426 0.00070 0.00000 0.11662 0.11631 3.00057 D8 0.71370 0.00058 0.00000 0.11979 0.12000 0.83370 D9 -1.30683 0.00077 0.00000 0.13181 0.13106 -1.17577 D10 -0.64144 -0.00032 0.00000 0.15779 0.15815 -0.48329 D11 -2.81200 -0.00043 0.00000 0.16097 0.16184 -2.65016 D12 1.45066 -0.00025 0.00000 0.17299 0.17289 1.62355 D13 1.07208 0.00058 0.00000 0.12767 0.12748 1.19956 D14 -1.09848 0.00047 0.00000 0.13085 0.13117 -0.96731 D15 -3.11901 0.00065 0.00000 0.14286 0.14223 -2.97678 D16 -2.97287 0.00021 0.00000 -0.00869 -0.00694 -2.97981 D17 1.07926 -0.00095 0.00000 -0.01367 -0.01482 1.06444 D18 -1.04197 -0.00108 0.00000 -0.01537 -0.01528 -1.05726 D19 1.18277 0.00014 0.00000 -0.00165 -0.00015 1.18262 D20 -1.04829 -0.00101 0.00000 -0.00662 -0.00803 -1.05632 D21 3.11367 -0.00115 0.00000 -0.00832 -0.00849 3.10518 D22 -0.91318 0.00178 0.00000 -0.01352 -0.01075 -0.92393 D23 3.13894 0.00062 0.00000 -0.01849 -0.01863 3.12031 D24 1.01771 0.00049 0.00000 -0.02019 -0.01909 0.99862 D25 2.99271 -0.00001 0.00000 -0.01315 -0.01341 2.97930 D26 0.01752 -0.00094 0.00000 -0.03399 -0.03425 -0.01673 D27 0.00865 -0.00023 0.00000 -0.00104 -0.00139 0.00726 D28 -2.96654 -0.00116 0.00000 -0.02188 -0.02223 -2.98877 D29 2.98449 -0.00015 0.00000 -0.06656 -0.06663 2.91786 D30 -0.58553 -0.00115 0.00000 -0.04566 -0.04493 -0.63046 D31 1.13932 0.00323 0.00000 0.06800 0.06770 1.20702 D32 0.00860 -0.00097 0.00000 -0.08449 -0.08485 -0.07626 D33 2.72176 -0.00197 0.00000 -0.06359 -0.06315 2.65861 D34 -1.83657 0.00241 0.00000 0.05007 0.04948 -1.78710 D35 2.66341 0.00130 0.00000 0.19112 0.19053 2.85394 D36 -1.60514 0.00076 0.00000 0.18541 0.18579 -1.41935 D37 0.50262 0.00108 0.00000 0.17357 0.17291 0.67553 D38 -0.88775 0.00041 0.00000 0.20374 0.20251 -0.68524 D39 1.12688 -0.00013 0.00000 0.19804 0.19776 1.32465 D40 -3.04854 0.00019 0.00000 0.18620 0.18488 -2.86366 D41 0.93398 0.00017 0.00000 0.15129 0.15097 1.08495 D42 2.94862 -0.00036 0.00000 0.14558 0.14622 3.09484 D43 -1.22680 -0.00005 0.00000 0.13375 0.13334 -1.09346 D44 1.37135 -0.00145 0.00000 -0.04250 -0.04116 1.33019 D45 -0.86642 -0.00144 0.00000 -0.03268 -0.03274 -0.89916 D46 -2.84277 -0.00070 0.00000 -0.02429 -0.02321 -2.86598 D47 -0.76271 -0.00051 0.00000 -0.00208 -0.00428 -0.76699 D48 -3.00048 -0.00050 0.00000 0.00773 0.00414 -2.99634 D49 1.30635 0.00024 0.00000 0.01613 0.01367 1.32002 D50 -2.81201 -0.00083 0.00000 -0.03213 -0.03227 -2.84428 D51 1.23341 -0.00081 0.00000 -0.02231 -0.02385 1.20955 D52 -0.74295 -0.00007 0.00000 -0.01391 -0.01432 -0.75727 D53 0.08935 -0.00073 0.00000 -0.21573 -0.21566 -0.12631 D54 2.25815 0.00002 0.00000 -0.21331 -0.21371 2.04444 D55 -1.98384 -0.00048 0.00000 -0.23051 -0.22986 -2.21370 D56 -2.06706 -0.00136 0.00000 -0.24721 -0.24685 -2.31391 D57 0.10174 -0.00061 0.00000 -0.24479 -0.24490 -0.14316 D58 2.14293 -0.00111 0.00000 -0.26199 -0.26105 1.88188 D59 2.18293 -0.00064 0.00000 -0.23268 -0.23342 1.94952 D60 -1.93145 0.00011 0.00000 -0.23025 -0.23146 -2.16292 D61 0.10974 -0.00039 0.00000 -0.24746 -0.24761 -0.13788 D62 -0.17533 0.00194 0.00000 0.02078 0.02024 -0.15509 D63 1.65990 0.00078 0.00000 -0.06479 -0.06614 1.59376 D64 -1.96069 0.00004 0.00000 0.00574 0.00563 -1.95506 D65 -1.91956 0.00165 0.00000 -0.01461 -0.01474 -1.93430 D66 -0.08434 0.00049 0.00000 -0.10018 -0.10111 -0.18545 D67 2.57826 -0.00025 0.00000 -0.02965 -0.02934 2.54892 D68 1.78594 0.00196 0.00000 -0.01774 -0.01818 1.76776 D69 -2.66202 0.00079 0.00000 -0.10331 -0.10456 -2.76657 D70 0.00058 0.00006 0.00000 -0.03278 -0.03278 -0.03220 D71 -1.14836 -0.00188 0.00000 -0.01219 -0.01219 -1.16054 D72 1.99068 -0.00160 0.00000 0.00976 0.00962 2.00030 D73 0.51607 0.00020 0.00000 -0.01083 -0.01108 0.50498 D74 -2.62809 0.00048 0.00000 0.01112 0.01073 -2.61736 D75 -3.12988 -0.00022 0.00000 -0.02119 -0.02099 3.13232 D76 0.00916 0.00006 0.00000 0.00076 0.00082 0.00998 D77 1.15945 0.00166 0.00000 0.14450 0.14527 1.30471 D78 -1.94797 0.00125 0.00000 0.09726 0.09778 -1.85019 D79 3.09727 0.00027 0.00000 0.10207 0.10199 -3.08392 D80 -0.01014 -0.00015 0.00000 0.05483 0.05450 0.04436 D81 -0.50072 0.00019 0.00000 0.17995 0.17920 -0.32152 D82 2.67505 -0.00023 0.00000 0.13270 0.13171 2.80676 D83 -0.01546 -0.00020 0.00000 0.03334 0.03328 0.01782 D84 3.12412 0.00002 0.00000 0.05062 0.05054 -3.10852 D85 0.01577 0.00023 0.00000 -0.05353 -0.05379 -0.03802 D86 -3.09870 -0.00012 0.00000 -0.09130 -0.09137 3.09311 Item Value Threshold Converged? Maximum Force 0.015281 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.415864 0.001800 NO RMS Displacement 0.081208 0.001200 NO Predicted change in Energy=-5.004679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411999 -1.329099 0.244573 2 1 0 -1.223941 -2.413462 0.187268 3 6 0 -2.357486 -0.721029 -0.565803 4 1 0 -2.975396 -1.312763 -1.256780 5 6 0 -2.356892 0.681706 -0.630699 6 1 0 -2.982527 1.198632 -1.371893 7 6 0 -1.419962 1.375613 0.138683 8 1 0 -1.251795 2.448739 -0.047640 9 6 0 -1.060548 0.858214 1.467847 10 1 0 -0.109566 1.320472 1.843566 11 1 0 -1.865478 1.191737 2.183793 12 6 0 -0.962739 -0.660553 1.502325 13 1 0 0.088817 -0.969727 1.753415 14 1 0 -1.613085 -1.051724 2.334631 15 6 0 0.264747 0.722067 -1.031500 16 1 0 -0.028439 1.442264 -1.799493 17 6 0 0.210915 -0.689927 -1.146538 18 1 0 -0.270969 -1.268021 -1.935777 19 6 0 1.423815 1.034086 -0.147916 20 6 0 1.357057 -1.236371 -0.375213 21 8 0 1.929187 2.061670 0.274496 22 8 0 1.813029 -2.351200 -0.178232 23 8 0 2.046857 -0.168509 0.237887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102039 0.000000 3 C 1.385786 2.171720 0.000000 4 H 2.167610 2.522777 1.099732 0.000000 5 C 2.387941 3.395984 1.404235 2.180006 0.000000 6 H 3.386583 4.309389 2.173835 2.514042 1.099091 7 C 2.706796 3.794453 2.402324 3.405005 1.396887 8 H 3.792508 4.867952 3.396834 4.310652 2.164164 9 C 2.530664 3.517164 2.883017 3.975346 2.472966 10 H 3.357579 4.234078 3.876329 4.975847 3.403011 11 H 3.212606 4.170748 3.385413 4.397952 2.902239 12 C 1.493563 2.206873 2.495221 3.476898 2.880124 13 H 2.158287 2.502103 3.380091 4.309101 3.793774 14 H 2.117951 2.572339 3.012641 3.849969 3.514429 15 C 2.940600 3.678741 3.029110 3.832729 2.652407 16 H 3.711185 4.499229 3.409734 4.070535 2.714078 17 C 2.231049 2.609296 2.633420 3.248484 2.956535 18 H 2.461626 2.593744 2.555305 2.788721 3.139385 19 C 3.712214 4.359879 4.189665 5.107870 3.827662 20 C 2.839085 2.891968 3.754960 4.421893 4.187804 21 O 4.760435 5.475092 5.179293 6.147075 4.592838 22 O 3.409437 3.059519 4.494537 5.017033 5.176049 23 O 3.648384 3.967430 4.511034 5.363429 4.568404 6 7 8 9 10 6 H 0.000000 7 C 2.180544 0.000000 8 H 2.512339 1.102087 0.000000 9 C 3.445869 1.470904 2.205232 0.000000 10 H 4.313691 2.151001 2.480793 1.122147 0.000000 11 H 3.727030 2.101136 2.633620 1.127710 1.793197 12 C 3.974574 2.492899 3.486207 1.522304 2.183760 13 H 4.889017 3.222483 4.089860 2.178063 2.300542 14 H 4.547284 3.278941 4.249587 2.168980 2.851145 15 C 3.299663 2.152835 2.499856 2.832257 2.960440 16 H 2.994801 2.386902 2.361902 3.475899 3.645997 17 C 3.716922 2.928823 3.632949 3.293686 3.617337 18 H 3.708759 3.551390 4.282685 4.090106 4.583642 19 C 4.576139 2.878515 3.028232 2.968784 2.529678 20 C 5.074899 3.846866 4.526969 3.691743 3.689363 21 O 5.251702 3.421391 3.220596 3.436700 2.677288 22 O 6.084693 4.943865 5.696456 4.611655 4.611422 23 O 5.454830 3.796444 4.220499 3.496130 3.073341 11 12 13 14 15 11 H 0.000000 12 C 2.170326 0.000000 13 H 2.945576 1.124458 0.000000 14 H 2.262647 1.126365 1.800279 0.000000 15 C 3.885430 3.136659 3.263261 4.243045 0.000000 16 H 4.393637 4.024519 4.295883 5.081541 1.092911 17 C 4.352375 2.897378 2.915977 3.946696 1.417695 18 H 5.056058 3.559228 3.718677 4.481567 2.250591 19 C 4.034993 3.360169 3.067987 4.442567 1.490475 20 C 4.777965 3.039435 2.492105 4.024809 2.336521 21 O 4.336091 4.157078 3.842334 5.146365 2.504101 22 O 5.626987 3.658886 2.934729 4.443127 3.545450 23 O 4.576372 3.301300 2.602441 4.309476 2.362284 16 17 18 19 20 16 H 0.000000 17 C 2.242739 0.000000 18 H 2.724525 1.090552 0.000000 19 C 2.236820 2.332508 3.371711 0.000000 20 C 3.335154 1.485660 2.255400 2.282782 0.000000 21 O 2.918458 3.541621 4.562108 1.220558 3.409769 22 O 4.517727 2.502841 2.933476 3.407721 1.220474 23 O 3.324509 2.357794 3.362448 1.408282 1.411398 21 22 23 21 O 0.000000 22 O 4.437553 0.000000 23 O 2.233580 2.234272 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 -1.247773 -1.394120 0.346816 2 1 0 -0.953614 -2.453211 0.426112 3 6 0 -2.214329 -0.983664 -0.557451 4 1 0 -2.743903 -1.711573 -1.189203 5 6 0 -2.346748 0.394654 -0.791077 6 1 0 -2.989174 0.755408 -1.606642 7 6 0 -1.512931 1.264851 -0.084820 8 1 0 -1.441958 2.320174 -0.394421 9 6 0 -1.158816 0.945744 1.306702 10 1 0 -0.272828 1.542334 1.650679 11 1 0 -2.020303 1.278087 1.954095 12 6 0 -0.916096 -0.540861 1.526930 13 1 0 0.149496 -0.710905 1.843164 14 1 0 -1.558455 -0.895276 2.381600 15 6 0 0.272672 0.651733 -1.119423 16 1 0 -0.057708 1.243673 -1.976692 17 6 0 0.360262 -0.762196 -1.064734 18 1 0 -0.031408 -1.474443 -1.791783 19 6 0 1.359744 1.180410 -0.247476 20 6 0 1.521980 -1.096125 -0.200969 21 8 0 1.746041 2.296097 0.062006 22 8 0 2.075321 -2.128501 0.141913 23 8 0 2.080144 0.100301 0.298093 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2186661 0.8680359 0.6679785 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 469.4959321397 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999379 0.017744 0.010527 -0.028554 Ang= 4.04 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) = -0.486480703152E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001769968 -0.000782009 0.005753766 2 1 -0.000136007 0.000209668 -0.000310334 3 6 -0.000851691 0.005221019 -0.000868088 4 1 0.000193205 0.000712786 -0.000238283 5 6 0.000431620 -0.001621097 0.001643279 6 1 0.001353167 0.000250660 -0.000585539 7 6 -0.009836861 0.005345824 -0.014926491 8 1 -0.000903626 0.001376341 0.002156507 9 6 0.002737869 -0.005615899 0.010728257 10 1 0.001977400 -0.000266471 -0.001137177 11 1 -0.000202068 -0.000195051 0.000459597 12 6 0.001014643 -0.003501355 -0.000577860 13 1 0.000029235 -0.000197980 -0.001025035 14 1 0.000074281 0.000059517 -0.000123699 15 6 0.003958166 -0.014634017 -0.005623976 16 1 -0.001881338 -0.000520524 -0.000263911 17 6 0.001782141 0.013190125 0.004064693 18 1 0.001237905 0.000641123 -0.000656268 19 6 -0.000215564 -0.000986705 0.000075373 20 6 -0.001965433 0.001793673 0.000767195 21 8 -0.000453100 -0.000307889 0.000343021 22 8 -0.000677336 0.000210434 0.000311083 23 8 0.000563421 -0.000382173 0.000033889 ------------------------------------------------------------------- Cartesian Forces: Max 0.014926491 RMS 0.003948205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012571645 RMS 0.001802717 Search for a saddle point. Step number 52 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04484 0.00173 0.00354 0.00807 0.00948 Eigenvalues --- 0.01061 0.01109 0.01495 0.02138 0.02512 Eigenvalues --- 0.02740 0.02979 0.03142 0.03526 0.03603 Eigenvalues --- 0.03677 0.03915 0.04007 0.04185 0.04373 Eigenvalues --- 0.04508 0.04617 0.04974 0.06257 0.06525 Eigenvalues --- 0.07044 0.07222 0.07624 0.08579 0.08999 Eigenvalues --- 0.09309 0.09860 0.10283 0.12633 0.14344 Eigenvalues --- 0.15236 0.16010 0.17580 0.18413 0.25042 Eigenvalues --- 0.30095 0.31480 0.31574 0.32014 0.32240 Eigenvalues --- 0.32400 0.33163 0.34161 0.35287 0.35639 Eigenvalues --- 0.36183 0.36430 0.37187 0.38296 0.41337 Eigenvalues --- 0.42505 0.43063 0.45823 0.56529 0.61458 Eigenvalues --- 0.72675 1.18923 1.19968 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D82 D81 1 -0.52477 -0.42037 0.22774 -0.19867 -0.18772 D67 D73 D63 D74 R18 1 -0.18109 0.17366 0.15601 0.15546 0.14316 RFO step: Lambda0=3.775057141D-04 Lambda=-3.12278921D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05091074 RMS(Int)= 0.00097755 Iteration 2 RMS(Cart)= 0.00125673 RMS(Int)= 0.00029950 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00029950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08255 -0.00021 0.00000 0.00085 0.00085 2.08341 R2 2.61876 0.00399 0.00000 0.01877 0.01892 2.63768 R3 2.82242 -0.00326 0.00000 -0.00978 -0.01010 2.81232 R4 4.21607 0.00040 0.00000 -0.10194 -0.10223 4.11384 R5 2.07819 -0.00034 0.00000 -0.00043 -0.00043 2.07777 R6 2.65362 -0.00286 0.00000 -0.01620 -0.01588 2.63774 R7 2.07698 -0.00026 0.00000 0.00040 0.00040 2.07738 R8 2.63973 -0.00409 0.00000 -0.00681 -0.00667 2.63307 R9 2.08264 0.00084 0.00000 -0.00072 -0.00072 2.08192 R10 2.77961 0.01240 0.00000 0.04957 0.04946 2.82907 R11 4.06827 0.00335 0.00000 0.00580 0.00623 4.07450 R12 2.12055 0.00119 0.00000 0.00163 0.00163 2.12217 R13 2.13106 0.00038 0.00000 -0.00239 -0.00239 2.12867 R14 2.87674 -0.00043 0.00000 0.00044 -0.00012 2.87662 R15 2.12492 -0.00015 0.00000 0.00038 0.00038 2.12530 R16 2.12852 -0.00015 0.00000 -0.00077 -0.00077 2.12775 R17 2.06530 0.00035 0.00000 -0.00087 -0.00087 2.06443 R18 2.67905 -0.01257 0.00000 -0.01441 -0.01421 2.66485 R19 2.81659 0.00035 0.00000 -0.00097 -0.00094 2.81565 R20 2.06084 -0.00041 0.00000 0.00228 0.00228 2.06313 R21 2.80749 -0.00159 0.00000 0.00148 0.00142 2.80891 R22 2.30652 -0.00033 0.00000 -0.00015 -0.00015 2.30637 R23 2.66127 -0.00101 0.00000 0.00097 0.00102 2.66229 R24 2.30636 -0.00040 0.00000 0.00013 0.00013 2.30649 R25 2.66716 -0.00155 0.00000 -0.00266 -0.00266 2.66450 A1 2.11504 -0.00007 0.00000 -0.01119 -0.01122 2.10382 A2 2.01850 -0.00131 0.00000 0.00408 0.00368 2.02218 A3 1.69647 0.00059 0.00000 -0.00149 -0.00076 1.69571 A4 2.09586 0.00167 0.00000 0.00051 0.00083 2.09668 A5 1.57677 -0.00055 0.00000 0.03288 0.03227 1.60904 A6 1.74978 -0.00079 0.00000 -0.01407 -0.01424 1.73554 A7 2.11142 -0.00008 0.00000 -0.00519 -0.00507 2.10635 A8 2.05450 0.00157 0.00000 0.01079 0.01055 2.06505 A9 2.10447 -0.00156 0.00000 -0.00688 -0.00683 2.09764 A10 2.09526 0.00105 0.00000 0.01017 0.01019 2.10545 A11 2.06128 -0.00083 0.00000 -0.00449 -0.00476 2.05651 A12 2.11717 -0.00034 0.00000 -0.00822 -0.00816 2.10901 A13 2.08625 0.00021 0.00000 0.02751 0.02754 2.11378 A14 2.07929 0.00015 0.00000 -0.00591 -0.00578 2.07351 A15 1.64556 0.00130 0.00000 0.00105 0.00049 1.64605 A16 2.04654 -0.00013 0.00000 -0.02294 -0.02310 2.02344 A17 1.65519 0.00187 0.00000 0.02315 0.02319 1.67838 A18 1.76519 -0.00376 0.00000 -0.01886 -0.01883 1.74636 A19 1.94414 -0.00010 0.00000 -0.01666 -0.01667 1.92748 A20 1.87051 0.00041 0.00000 -0.00352 -0.00346 1.86705 A21 1.96828 -0.00060 0.00000 0.00766 0.00762 1.97590 A22 1.84471 0.00043 0.00000 0.01622 0.01620 1.86091 A23 1.92725 0.00004 0.00000 0.00140 0.00126 1.92850 A24 1.90344 -0.00011 0.00000 -0.00449 -0.00429 1.89915 A25 1.99126 -0.00103 0.00000 -0.01098 -0.01115 1.98011 A26 1.92438 -0.00082 0.00000 -0.00425 -0.00414 1.92024 A27 1.86830 0.00092 0.00000 0.00944 0.00946 1.87776 A28 1.91714 0.00121 0.00000 0.00680 0.00656 1.92370 A29 1.90299 -0.00027 0.00000 0.00043 0.00075 1.90374 A30 1.85403 0.00005 0.00000 -0.00068 -0.00071 1.85332 A31 1.54277 -0.00023 0.00000 0.01654 0.01717 1.55994 A32 1.89309 0.00031 0.00000 -0.01097 -0.01167 1.88142 A33 1.79545 -0.00106 0.00000 -0.04224 -0.04227 1.75318 A34 2.20076 -0.00046 0.00000 -0.00385 -0.00438 2.19638 A35 2.07972 0.00064 0.00000 0.02132 0.02141 2.10114 A36 1.86098 0.00034 0.00000 0.00143 0.00128 1.86227 A37 1.83627 0.00210 0.00000 0.02986 0.02913 1.86540 A38 1.54875 0.00074 0.00000 0.02692 0.02730 1.57605 A39 1.70327 -0.00328 0.00000 -0.00847 -0.00797 1.69530 A40 2.21864 -0.00198 0.00000 -0.01305 -0.01427 2.20437 A41 1.87016 0.00198 0.00000 0.00057 0.00069 1.87084 A42 2.11958 0.00003 0.00000 -0.00893 -0.00933 2.11025 A43 2.35096 -0.00013 0.00000 0.00032 0.00026 2.35122 A44 1.90464 0.00031 0.00000 0.00138 0.00141 1.90606 A45 2.02744 -0.00018 0.00000 -0.00149 -0.00154 2.02590 A46 2.35745 -0.00042 0.00000 -0.00297 -0.00294 2.35451 A47 1.90105 0.00032 0.00000 0.00195 0.00187 1.90292 A48 2.02462 0.00010 0.00000 0.00109 0.00112 2.02574 A49 1.88690 -0.00296 0.00000 -0.00496 -0.00491 1.88199 D1 0.04656 0.00037 0.00000 -0.00953 -0.00937 0.03719 D2 -2.92476 0.00104 0.00000 -0.00045 -0.00005 -2.92481 D3 -2.73357 -0.00032 0.00000 0.01100 0.01087 -2.72269 D4 0.57830 0.00035 0.00000 0.02008 0.02020 0.59850 D5 1.76805 0.00071 0.00000 0.00778 0.00805 1.77611 D6 -1.20327 0.00138 0.00000 0.01686 0.01738 -1.18589 D7 3.00057 0.00031 0.00000 0.00433 0.00411 3.00468 D8 0.83370 0.00012 0.00000 0.00689 0.00693 0.84063 D9 -1.17577 -0.00003 0.00000 0.00467 0.00469 -1.17108 D10 -0.48329 0.00117 0.00000 -0.01813 -0.01819 -0.50148 D11 -2.65016 0.00098 0.00000 -0.01557 -0.01537 -2.66553 D12 1.62355 0.00083 0.00000 -0.01779 -0.01760 1.60594 D13 1.19956 0.00045 0.00000 0.01237 0.01154 1.21110 D14 -0.96731 0.00026 0.00000 0.01493 0.01436 -0.95295 D15 -2.97678 0.00011 0.00000 0.01270 0.01212 -2.96466 D16 -2.97981 -0.00151 0.00000 -0.07704 -0.07707 -3.05688 D17 1.06444 -0.00006 0.00000 -0.07773 -0.07803 0.98640 D18 -1.05726 -0.00001 0.00000 -0.07208 -0.07205 -1.12931 D19 1.18262 -0.00141 0.00000 -0.07059 -0.07081 1.11181 D20 -1.05632 0.00004 0.00000 -0.07128 -0.07178 -1.12810 D21 3.10518 0.00009 0.00000 -0.06563 -0.06579 3.03938 D22 -0.92393 -0.00291 0.00000 -0.07653 -0.07677 -1.00070 D23 3.12031 -0.00146 0.00000 -0.07722 -0.07773 3.04258 D24 0.99862 -0.00141 0.00000 -0.07158 -0.07175 0.92688 D25 2.97930 -0.00033 0.00000 -0.02446 -0.02468 2.95462 D26 -0.01673 0.00053 0.00000 -0.00444 -0.00435 -0.02108 D27 0.00726 0.00019 0.00000 -0.01558 -0.01557 -0.00830 D28 -2.98877 0.00105 0.00000 0.00444 0.00476 -2.98400 D29 2.91786 0.00081 0.00000 0.01955 0.01954 2.93740 D30 -0.63046 0.00143 0.00000 0.01056 0.01040 -0.62006 D31 1.20702 -0.00215 0.00000 -0.01220 -0.01253 1.19448 D32 -0.07626 0.00156 0.00000 0.03822 0.03831 -0.03795 D33 2.65861 0.00217 0.00000 0.02923 0.02916 2.68778 D34 -1.78710 -0.00140 0.00000 0.00647 0.00624 -1.78086 D35 2.85394 -0.00109 0.00000 -0.01703 -0.01713 2.83681 D36 -1.41935 -0.00039 0.00000 -0.00842 -0.00850 -1.42785 D37 0.67553 -0.00061 0.00000 -0.01172 -0.01157 0.66396 D38 -0.68524 -0.00042 0.00000 -0.01429 -0.01433 -0.69957 D39 1.32465 0.00029 0.00000 -0.00567 -0.00569 1.31895 D40 -2.86366 0.00006 0.00000 -0.00898 -0.00876 -2.87242 D41 1.08495 -0.00040 0.00000 -0.00496 -0.00468 1.08028 D42 3.09484 0.00030 0.00000 0.00365 0.00396 3.09880 D43 -1.09346 0.00008 0.00000 0.00034 0.00089 -1.09257 D44 1.33019 -0.00035 0.00000 -0.05490 -0.05468 1.27551 D45 -0.89916 0.00017 0.00000 -0.05493 -0.05414 -0.95331 D46 -2.86598 0.00015 0.00000 -0.03297 -0.03294 -2.89892 D47 -0.76699 -0.00100 0.00000 -0.08605 -0.08610 -0.85309 D48 -2.99634 -0.00049 0.00000 -0.08608 -0.08556 -3.08190 D49 1.32002 -0.00051 0.00000 -0.06412 -0.06435 1.25567 D50 -2.84428 -0.00060 0.00000 -0.06462 -0.06427 -2.90855 D51 1.20955 -0.00009 0.00000 -0.06465 -0.06373 1.14582 D52 -0.75727 -0.00011 0.00000 -0.04268 -0.04253 -0.79979 D53 -0.12631 0.00051 0.00000 0.01884 0.01879 -0.10752 D54 2.04444 -0.00038 0.00000 0.01042 0.01020 2.05465 D55 -2.21370 0.00020 0.00000 0.01365 0.01348 -2.20022 D56 -2.31391 0.00106 0.00000 0.03398 0.03411 -2.27981 D57 -0.14316 0.00017 0.00000 0.02555 0.02552 -0.11764 D58 1.88188 0.00075 0.00000 0.02879 0.02880 1.91067 D59 1.94952 0.00057 0.00000 0.01622 0.01633 1.96584 D60 -2.16292 -0.00032 0.00000 0.00780 0.00774 -2.15517 D61 -0.13788 0.00027 0.00000 0.01103 0.01102 -0.12686 D62 -0.15509 -0.00128 0.00000 0.05982 0.06027 -0.09482 D63 1.59376 0.00059 0.00000 0.11440 0.11400 1.70776 D64 -1.95506 0.00086 0.00000 0.05761 0.05765 -1.89741 D65 -1.93430 -0.00100 0.00000 0.04863 0.04910 -1.88520 D66 -0.18545 0.00087 0.00000 0.10321 0.10283 -0.08262 D67 2.54892 0.00113 0.00000 0.04642 0.04648 2.59539 D68 1.76776 -0.00219 0.00000 0.00738 0.00787 1.77563 D69 -2.76657 -0.00032 0.00000 0.06196 0.06160 -2.70498 D70 -0.03220 -0.00006 0.00000 0.00517 0.00524 -0.02696 D71 -1.16054 0.00047 0.00000 -0.01636 -0.01639 -1.17694 D72 2.00030 0.00001 0.00000 -0.03064 -0.03079 1.96951 D73 0.50498 -0.00024 0.00000 -0.01541 -0.01563 0.48935 D74 -2.61736 -0.00069 0.00000 -0.02970 -0.03003 -2.64739 D75 3.13232 0.00045 0.00000 0.01341 0.01352 -3.13734 D76 0.00998 -0.00001 0.00000 -0.00087 -0.00088 0.00910 D77 1.30471 -0.00126 0.00000 -0.04492 -0.04448 1.26023 D78 -1.85019 -0.00136 0.00000 -0.03681 -0.03638 -1.88657 D79 -3.08392 0.00026 0.00000 -0.01583 -0.01597 -3.09989 D80 0.04436 0.00016 0.00000 -0.00771 -0.00786 0.03650 D81 -0.32152 -0.00010 0.00000 -0.07005 -0.07024 -0.39176 D82 2.80676 -0.00020 0.00000 -0.06194 -0.06213 2.74463 D83 0.01782 0.00006 0.00000 -0.00401 -0.00409 0.01374 D84 -3.10852 -0.00030 0.00000 -0.01533 -0.01549 -3.12402 D85 -0.03802 -0.00003 0.00000 0.00730 0.00742 -0.03059 D86 3.09311 -0.00011 0.00000 0.01364 0.01378 3.10689 Item Value Threshold Converged? Maximum Force 0.012572 0.000450 NO RMS Force 0.001803 0.000300 NO Maximum Displacement 0.306900 0.001800 NO RMS Displacement 0.050836 0.001200 NO Predicted change in Energy=-1.627631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407663 -1.324994 0.211201 2 1 0 -1.243576 -2.411746 0.124400 3 6 0 -2.371093 -0.688309 -0.572822 4 1 0 -3.003957 -1.265144 -1.262503 5 6 0 -2.365886 0.706526 -0.625329 6 1 0 -2.985702 1.241773 -1.358681 7 6 0 -1.411119 1.382405 0.131678 8 1 0 -1.229902 2.459704 -0.010955 9 6 0 -1.018885 0.823231 1.463864 10 1 0 -0.047110 1.270164 1.805990 11 1 0 -1.802874 1.152735 2.202559 12 6 0 -0.940231 -0.696922 1.476830 13 1 0 0.108974 -1.029913 1.707354 14 1 0 -1.585266 -1.091682 2.311021 15 6 0 0.251269 0.707680 -1.064196 16 1 0 -0.061631 1.386592 -1.860825 17 6 0 0.203283 -0.700824 -1.113330 18 1 0 -0.217273 -1.305505 -1.919203 19 6 0 1.389298 1.066457 -0.171890 20 6 0 1.329342 -1.207897 -0.286113 21 8 0 1.874966 2.114949 0.220989 22 8 0 1.770268 -2.313454 -0.015828 23 8 0 2.008372 -0.113011 0.286788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102492 0.000000 3 C 1.395800 2.174315 0.000000 4 H 2.173371 2.517367 1.099507 0.000000 5 C 2.396883 3.397837 1.395833 2.168089 0.000000 6 H 3.397504 4.310769 2.172680 2.508828 1.099303 7 C 2.708569 3.797855 2.388667 3.389748 1.393360 8 H 3.795378 4.873349 3.395291 4.311396 2.177509 9 C 2.516980 3.508522 2.874251 3.966725 2.488526 10 H 3.336061 4.220869 3.859438 4.958465 3.406717 11 H 3.203254 4.163782 3.378618 4.392652 2.917711 12 C 1.488215 2.204927 2.499703 3.476462 2.901936 13 H 2.150752 2.498919 3.386241 4.308796 3.818581 14 H 2.120193 2.576942 3.016088 3.848746 3.530591 15 C 2.917269 3.657614 3.011149 3.811543 2.653696 16 H 3.668486 4.445838 3.361217 4.005867 2.701578 17 C 2.176951 2.559810 2.630536 3.259923 2.969749 18 H 2.440498 2.540350 2.613926 2.863301 3.215418 19 C 3.699836 4.372379 4.168991 5.091806 3.799547 20 C 2.784283 2.870136 3.747719 4.442308 4.175500 21 O 4.754888 5.497781 5.149506 6.117979 4.548047 22 O 3.335842 3.018705 4.483549 5.044440 5.157475 23 O 3.625453 3.985689 4.499957 5.371327 4.542877 6 7 8 9 10 6 H 0.000000 7 C 2.172616 0.000000 8 H 2.526372 1.101707 0.000000 9 C 3.465590 1.497078 2.213067 0.000000 10 H 4.318712 2.162507 2.472912 1.123007 0.000000 11 H 3.753591 2.120087 2.633650 1.126446 1.803819 12 C 3.997827 2.520867 3.501672 1.522242 2.185278 13 H 4.913059 3.257716 4.113710 2.183002 2.307476 14 H 4.568692 3.301661 4.257957 2.169183 2.863441 15 C 3.293927 2.156131 2.524435 2.831560 2.939963 16 H 2.970405 2.406492 2.436893 3.505320 3.668691 17 C 3.742126 2.914821 3.641180 3.233940 3.531277 18 H 3.803552 3.585560 4.340925 4.076671 4.532117 19 C 4.536500 2.834486 2.971069 2.921334 2.452911 20 C 5.076504 3.793988 4.480709 3.563997 3.523110 21 O 5.184967 3.367930 3.132549 3.404063 2.630640 22 O 6.087869 4.878766 5.637738 4.450580 4.411826 23 O 5.429897 3.735404 4.146557 3.380287 2.906227 11 12 13 14 15 11 H 0.000000 12 C 2.166117 0.000000 13 H 2.943525 1.124658 0.000000 14 H 2.257548 1.125957 1.799633 0.000000 15 C 3.884490 3.138375 3.274289 4.242953 0.000000 16 H 4.426929 4.031490 4.312829 5.086020 1.092449 17 C 4.295982 2.831355 2.841381 3.883021 1.410178 18 H 5.054304 3.525065 3.651616 4.451058 2.236847 19 C 3.979373 3.354771 3.092822 4.435137 1.489980 20 C 4.645089 2.918909 2.344118 3.905580 2.331758 21 O 4.287071 4.172421 3.901047 5.159837 2.503698 22 O 5.450050 3.491133 2.716014 4.262225 3.540295 23 O 4.449481 3.232864 2.542917 4.239050 2.363494 16 17 18 19 20 16 H 0.000000 17 C 2.232988 0.000000 18 H 2.697224 1.091759 0.000000 19 C 2.249485 2.327278 3.355649 0.000000 20 C 3.338547 1.486412 2.251340 2.278010 0.000000 21 O 2.935109 3.536031 4.545041 1.220477 3.405315 22 O 4.522191 2.502105 2.930720 3.404893 1.220543 23 O 3.338557 2.358856 3.352900 1.408823 1.409990 21 22 23 21 O 0.000000 22 O 4.435967 0.000000 23 O 2.232921 2.233880 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 -1.261156 -1.387339 0.256257 2 1 0 -1.019389 -2.462803 0.235931 3 6 0 -2.259389 -0.869041 -0.570274 4 1 0 -2.842637 -1.529725 -1.227719 5 6 0 -2.352776 0.516983 -0.706536 6 1 0 -3.001588 0.961884 -1.474372 7 6 0 -1.456177 1.303320 0.014045 8 1 0 -1.350531 2.380409 -0.192050 9 6 0 -1.038734 0.853985 1.379725 10 1 0 -0.104694 1.388875 1.700049 11 1 0 -1.851607 1.169973 2.092655 12 6 0 -0.852396 -0.653168 1.484546 13 1 0 0.215426 -0.895924 1.740829 14 1 0 -1.476178 -1.042670 2.337167 15 6 0 0.261997 0.679216 -1.129316 16 1 0 -0.090257 1.285344 -1.967152 17 6 0 0.314718 -0.729532 -1.093938 18 1 0 -0.053612 -1.409674 -1.864443 19 6 0 1.362546 1.170997 -0.253539 20 6 0 1.465514 -1.104574 -0.231133 21 8 0 1.768473 2.273082 0.078418 22 8 0 1.981119 -2.157688 0.107730 23 8 0 2.059181 0.068259 0.278862 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2222237 0.8876854 0.6797287 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 471.2059142283 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999644 -0.021933 -0.009939 0.011517 Ang= -3.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.498575257506E-01 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000817486 0.000427825 -0.002499077 2 1 -0.000578633 -0.000032647 0.000186318 3 6 0.000545435 -0.001340623 -0.000222553 4 1 -0.000107259 -0.000341379 0.000120571 5 6 -0.000560077 -0.000310962 -0.000814815 6 1 -0.000103488 -0.000244285 -0.000135765 7 6 0.004208930 -0.000345438 0.005888899 8 1 -0.001243760 0.000262480 0.000557481 9 6 -0.001986458 0.001348910 -0.003818988 10 1 0.000121930 -0.000541496 -0.000440202 11 1 0.000517490 0.000552833 0.000000866 12 6 -0.000183338 0.000535873 0.000879421 13 1 -0.000578506 0.000338639 0.001223547 14 1 -0.000127430 0.000014077 -0.000021097 15 6 -0.000214708 -0.000683725 0.000660626 16 1 -0.000213042 0.000238015 -0.000125189 17 6 -0.000980002 -0.000684855 0.001329780 18 1 0.000766140 0.000077079 -0.000629207 19 6 0.000173573 0.000990009 -0.000978827 20 6 0.001057436 -0.000393093 -0.001023535 21 8 0.000191331 0.000399063 0.000131510 22 8 -0.000111016 -0.000313991 0.000197575 23 8 0.000222935 0.000047690 -0.000467339 ------------------------------------------------------------------- Cartesian Forces: Max 0.005888899 RMS 0.001203960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004368134 RMS 0.000595040 Search for a saddle point. Step number 53 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04599 -0.00003 0.00404 0.00853 0.00933 Eigenvalues --- 0.01085 0.01132 0.01488 0.02193 0.02528 Eigenvalues --- 0.02737 0.02977 0.03165 0.03521 0.03615 Eigenvalues --- 0.03696 0.03912 0.04042 0.04181 0.04357 Eigenvalues --- 0.04515 0.04726 0.05164 0.06251 0.06609 Eigenvalues --- 0.07042 0.07223 0.07628 0.08603 0.09092 Eigenvalues --- 0.09334 0.09817 0.10670 0.12639 0.14340 Eigenvalues --- 0.15241 0.16001 0.17591 0.18441 0.25056 Eigenvalues --- 0.30285 0.31535 0.31583 0.32025 0.32240 Eigenvalues --- 0.32400 0.33173 0.34188 0.35293 0.35654 Eigenvalues --- 0.36194 0.36440 0.37232 0.38532 0.41338 Eigenvalues --- 0.42536 0.43063 0.45840 0.56614 0.61484 Eigenvalues --- 0.72720 1.18924 1.19973 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D82 D81 1 -0.52177 -0.41296 0.23407 -0.20805 -0.19667 D67 D73 D63 D74 R18 1 -0.17614 0.17156 0.16528 0.15397 0.14310 RFO step: Lambda0=1.275791619D-05 Lambda=-1.90362196D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10830766 RMS(Int)= 0.00420559 Iteration 2 RMS(Cart)= 0.00549302 RMS(Int)= 0.00131011 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00131009 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08341 -0.00007 0.00000 -0.00177 -0.00177 2.08164 R2 2.63768 -0.00153 0.00000 -0.01171 -0.01138 2.62630 R3 2.81232 0.00178 0.00000 0.00659 0.00715 2.81947 R4 4.11384 0.00088 0.00000 0.02956 0.02953 4.14337 R5 2.07777 0.00017 0.00000 0.00056 0.00056 2.07833 R6 2.63774 0.00010 0.00000 0.00834 0.00894 2.64668 R7 2.07738 0.00003 0.00000 0.00011 0.00011 2.07749 R8 2.63307 0.00186 0.00000 0.00321 0.00344 2.63650 R9 2.08192 -0.00002 0.00000 0.00010 0.00010 2.08202 R10 2.82907 -0.00437 0.00000 -0.03616 -0.03632 2.79275 R11 4.07450 0.00043 0.00000 0.05466 0.05403 4.12853 R12 2.12217 -0.00024 0.00000 0.00294 0.00294 2.12512 R13 2.12867 -0.00020 0.00000 0.00032 0.00032 2.12899 R14 2.87662 0.00016 0.00000 0.00029 0.00078 2.87740 R15 2.12530 -0.00039 0.00000 -0.00290 -0.00290 2.12239 R16 2.12775 0.00005 0.00000 0.00035 0.00035 2.12810 R17 2.06443 0.00030 0.00000 0.00096 0.00096 2.06539 R18 2.66485 0.00102 0.00000 -0.00894 -0.00985 2.65500 R19 2.81565 -0.00008 0.00000 -0.00861 -0.00862 2.80703 R20 2.06313 0.00013 0.00000 0.00265 0.00265 2.06578 R21 2.80891 0.00037 0.00000 0.00629 0.00641 2.81532 R22 2.30637 0.00046 0.00000 0.00012 0.00012 2.30649 R23 2.66229 0.00023 0.00000 0.00351 0.00333 2.66562 R24 2.30649 0.00029 0.00000 -0.00048 -0.00048 2.30601 R25 2.66450 0.00029 0.00000 0.00144 0.00134 2.66583 A1 2.10382 -0.00030 0.00000 -0.00634 -0.00642 2.09740 A2 2.02218 0.00040 0.00000 0.00247 0.00264 2.02482 A3 1.69571 0.00005 0.00000 0.01790 0.01959 1.71529 A4 2.09668 -0.00026 0.00000 -0.00682 -0.00714 2.08954 A5 1.60904 -0.00015 0.00000 0.00909 0.00810 1.61713 A6 1.73554 0.00056 0.00000 0.00166 0.00042 1.73596 A7 2.10635 -0.00009 0.00000 0.00031 0.00073 2.10708 A8 2.06505 -0.00044 0.00000 -0.00248 -0.00336 2.06169 A9 2.09764 0.00058 0.00000 0.00430 0.00453 2.10217 A10 2.10545 -0.00044 0.00000 -0.01115 -0.01083 2.09462 A11 2.05651 0.00029 0.00000 0.00761 0.00662 2.06314 A12 2.10901 0.00017 0.00000 0.00180 0.00227 2.11129 A13 2.11378 -0.00019 0.00000 -0.01013 -0.01013 2.10366 A14 2.07351 -0.00006 0.00000 0.01980 0.01914 2.09266 A15 1.64605 -0.00112 0.00000 -0.06102 -0.06147 1.58458 A16 2.02344 0.00007 0.00000 0.00209 0.00242 2.02586 A17 1.67838 0.00020 0.00000 0.01492 0.01644 1.69482 A18 1.74636 0.00142 0.00000 0.01813 0.01644 1.76280 A19 1.92748 0.00001 0.00000 -0.00459 -0.00333 1.92415 A20 1.86705 -0.00044 0.00000 0.00067 0.00122 1.86827 A21 1.97590 0.00059 0.00000 0.01645 0.01337 1.98927 A22 1.86091 0.00008 0.00000 -0.00359 -0.00405 1.85686 A23 1.92850 -0.00038 0.00000 -0.01342 -0.01310 1.91540 A24 1.89915 0.00012 0.00000 0.00400 0.00543 1.90459 A25 1.98011 -0.00028 0.00000 0.00087 -0.00142 1.97869 A26 1.92024 0.00080 0.00000 0.01316 0.01370 1.93394 A27 1.87776 0.00000 0.00000 -0.00353 -0.00266 1.87510 A28 1.92370 -0.00051 0.00000 -0.01098 -0.01056 1.91315 A29 1.90374 0.00029 0.00000 0.00536 0.00631 1.91006 A30 1.85332 -0.00029 0.00000 -0.00514 -0.00548 1.84783 A31 1.55994 -0.00019 0.00000 -0.00839 -0.00612 1.55382 A32 1.88142 0.00016 0.00000 0.00325 -0.00254 1.87888 A33 1.75318 0.00032 0.00000 -0.04646 -0.04381 1.70937 A34 2.19638 0.00014 0.00000 0.01033 0.01061 2.20699 A35 2.10114 -0.00058 0.00000 0.00106 -0.00052 2.10061 A36 1.86227 0.00027 0.00000 0.01363 0.01401 1.87628 A37 1.86540 -0.00049 0.00000 0.00914 0.00295 1.86835 A38 1.57605 -0.00028 0.00000 -0.03239 -0.02945 1.54660 A39 1.69530 0.00148 0.00000 0.08972 0.09193 1.78724 A40 2.20437 0.00037 0.00000 -0.00269 -0.00279 2.20158 A41 1.87084 -0.00031 0.00000 -0.00624 -0.00680 1.86404 A42 2.11025 -0.00034 0.00000 -0.01781 -0.01859 2.09167 A43 2.35122 0.00011 0.00000 0.00610 0.00619 2.35741 A44 1.90606 -0.00024 0.00000 -0.00797 -0.00815 1.89790 A45 2.02590 0.00013 0.00000 0.00186 0.00196 2.02787 A46 2.35451 -0.00007 0.00000 -0.00020 -0.00021 2.35430 A47 1.90292 -0.00010 0.00000 -0.00124 -0.00122 1.90170 A48 2.02574 0.00016 0.00000 0.00143 0.00143 2.02718 A49 1.88199 0.00037 0.00000 0.00327 0.00285 1.88484 D1 0.03719 -0.00018 0.00000 -0.02829 -0.02809 0.00910 D2 -2.92481 -0.00057 0.00000 -0.04213 -0.04090 -2.96571 D3 -2.72269 0.00026 0.00000 0.00355 0.00285 -2.71984 D4 0.59850 -0.00013 0.00000 -0.01030 -0.00997 0.58853 D5 1.77611 -0.00026 0.00000 -0.00274 -0.00128 1.77483 D6 -1.18589 -0.00065 0.00000 -0.01658 -0.01409 -1.19998 D7 3.00468 -0.00005 0.00000 -0.04407 -0.04443 2.96025 D8 0.84063 0.00021 0.00000 -0.04040 -0.04006 0.80058 D9 -1.17108 0.00014 0.00000 -0.03923 -0.03923 -1.21031 D10 -0.50148 -0.00060 0.00000 -0.07622 -0.07593 -0.57740 D11 -2.66553 -0.00034 0.00000 -0.07256 -0.07155 -2.73708 D12 1.60594 -0.00041 0.00000 -0.07139 -0.07072 1.53522 D13 1.21110 -0.00051 0.00000 -0.06616 -0.06792 1.14318 D14 -0.95295 -0.00025 0.00000 -0.06249 -0.06354 -1.01649 D15 -2.96466 -0.00032 0.00000 -0.06132 -0.06271 -3.02738 D16 -3.05688 0.00009 0.00000 -0.13892 -0.13916 3.08714 D17 0.98640 -0.00007 0.00000 -0.12562 -0.12566 0.86074 D18 -1.12931 0.00019 0.00000 -0.11013 -0.10938 -1.23869 D19 1.11181 0.00042 0.00000 -0.13619 -0.13668 0.97513 D20 -1.12810 0.00026 0.00000 -0.12289 -0.12319 -1.25128 D21 3.03938 0.00052 0.00000 -0.10740 -0.10690 2.93248 D22 -1.00070 0.00064 0.00000 -0.13142 -0.13120 -1.13190 D23 3.04258 0.00048 0.00000 -0.11812 -0.11770 2.92488 D24 0.92688 0.00074 0.00000 -0.10263 -0.10142 0.82545 D25 2.95462 0.00016 0.00000 0.01503 0.01416 2.96878 D26 -0.02108 0.00001 0.00000 0.02647 0.02641 0.00533 D27 -0.00830 -0.00016 0.00000 0.00168 0.00178 -0.00652 D28 -2.98400 -0.00031 0.00000 0.01313 0.01404 -2.96997 D29 2.93740 0.00010 0.00000 -0.00116 -0.00164 2.93576 D30 -0.62006 -0.00037 0.00000 0.03165 0.03178 -0.58828 D31 1.19448 0.00061 0.00000 0.02122 0.01813 1.21262 D32 -0.03795 0.00001 0.00000 0.01160 0.01203 -0.02591 D33 2.68778 -0.00047 0.00000 0.04441 0.04546 2.73323 D34 -1.78086 0.00051 0.00000 0.03398 0.03181 -1.74905 D35 2.83681 -0.00023 0.00000 -0.12326 -0.12412 2.71270 D36 -1.42785 -0.00038 0.00000 -0.12952 -0.12995 -1.55780 D37 0.66396 -0.00017 0.00000 -0.11427 -0.11417 0.54979 D38 -0.69957 -0.00074 0.00000 -0.09528 -0.09531 -0.79488 D39 1.31895 -0.00089 0.00000 -0.10154 -0.10115 1.21781 D40 -2.87242 -0.00069 0.00000 -0.08628 -0.08537 -2.95778 D41 1.08028 0.00026 0.00000 -0.06786 -0.06671 1.01357 D42 3.09880 0.00012 0.00000 -0.07412 -0.07254 3.02625 D43 -1.09257 0.00032 0.00000 -0.05887 -0.05676 -1.14934 D44 1.27551 -0.00022 0.00000 -0.14764 -0.14738 1.12813 D45 -0.95331 -0.00033 0.00000 -0.15619 -0.15579 -1.10910 D46 -2.89892 -0.00082 0.00000 -0.15283 -0.15251 -3.05143 D47 -0.85309 0.00014 0.00000 -0.12903 -0.12908 -0.98216 D48 -3.08190 0.00003 0.00000 -0.13758 -0.13749 3.06380 D49 1.25567 -0.00046 0.00000 -0.13422 -0.13421 1.12146 D50 -2.90855 -0.00029 0.00000 -0.13894 -0.13989 -3.04844 D51 1.14582 -0.00041 0.00000 -0.14749 -0.14830 0.99752 D52 -0.79979 -0.00089 0.00000 -0.14413 -0.14502 -0.94481 D53 -0.10752 0.00016 0.00000 0.12527 0.12558 0.01806 D54 2.05465 0.00061 0.00000 0.13475 0.13441 2.18906 D55 -2.20022 0.00014 0.00000 0.12544 0.12546 -2.07476 D56 -2.27981 0.00000 0.00000 0.12945 0.13026 -2.14955 D57 -0.11764 0.00045 0.00000 0.13894 0.13909 0.02145 D58 1.91067 -0.00002 0.00000 0.12962 0.13014 2.04081 D59 1.96584 0.00005 0.00000 0.13909 0.13941 2.10526 D60 -2.15517 0.00050 0.00000 0.14857 0.14824 -2.00693 D61 -0.12686 0.00003 0.00000 0.13926 0.13930 0.01244 D62 -0.09482 0.00077 0.00000 0.17338 0.17302 0.07820 D63 1.70776 0.00017 0.00000 0.13647 0.13507 1.84283 D64 -1.89741 -0.00057 0.00000 0.07216 0.07143 -1.82598 D65 -1.88520 0.00082 0.00000 0.17681 0.17805 -1.70715 D66 -0.08262 0.00022 0.00000 0.13990 0.14011 0.05749 D67 2.59539 -0.00052 0.00000 0.07559 0.07647 2.67186 D68 1.77563 0.00132 0.00000 0.12813 0.12846 1.90409 D69 -2.70498 0.00072 0.00000 0.09122 0.09051 -2.61446 D70 -0.02696 -0.00002 0.00000 0.02691 0.02687 -0.00009 D71 -1.17694 0.00021 0.00000 -0.01870 -0.02242 -1.19936 D72 1.96951 0.00044 0.00000 -0.01815 -0.02265 1.94686 D73 0.48935 0.00005 0.00000 -0.05656 -0.05606 0.43330 D74 -2.64739 0.00028 0.00000 -0.05601 -0.05628 -2.70366 D75 -3.13734 -0.00018 0.00000 -0.00806 -0.00646 3.13939 D76 0.00910 0.00005 0.00000 -0.00751 -0.00668 0.00242 D77 1.26023 0.00006 0.00000 -0.07884 -0.07579 1.18444 D78 -1.88657 0.00003 0.00000 -0.08013 -0.07627 -1.96284 D79 -3.09989 0.00001 0.00000 -0.03685 -0.03830 -3.13819 D80 0.03650 -0.00002 0.00000 -0.03814 -0.03878 -0.00228 D81 -0.39176 -0.00045 0.00000 -0.09237 -0.09236 -0.48411 D82 2.74463 -0.00049 0.00000 -0.09366 -0.09283 2.65180 D83 0.01374 -0.00005 0.00000 -0.01614 -0.01758 -0.00384 D84 -3.12402 0.00013 0.00000 -0.01573 -0.01777 3.14139 D85 -0.03059 0.00004 0.00000 0.03301 0.03439 0.00380 D86 3.10689 0.00001 0.00000 0.03199 0.03402 3.14091 Item Value Threshold Converged? Maximum Force 0.004368 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.450701 0.001800 NO RMS Displacement 0.108348 0.001200 NO Predicted change in Energy=-1.718925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.467562 -1.343710 0.180563 2 1 0 -1.358008 -2.434616 0.074048 3 6 0 -2.375592 -0.652162 -0.612360 4 1 0 -2.999181 -1.183200 -1.346326 5 6 0 -2.331657 0.747650 -0.599054 6 1 0 -2.918159 1.323186 -1.329374 7 6 0 -1.375243 1.369843 0.203859 8 1 0 -1.174420 2.448297 0.101479 9 6 0 -0.976887 0.753866 1.486807 10 1 0 0.055403 1.092558 1.777167 11 1 0 -1.675782 1.152309 2.275508 12 6 0 -1.038485 -0.767541 1.488225 13 1 0 -0.043759 -1.184865 1.800901 14 1 0 -1.775534 -1.112049 2.266854 15 6 0 0.225258 0.671094 -1.108835 16 1 0 -0.187377 1.289305 -1.910144 17 6 0 0.235072 -0.732936 -1.058544 18 1 0 -0.124625 -1.408554 -1.839030 19 6 0 1.376402 1.154997 -0.304365 20 6 0 1.400206 -1.125586 -0.217233 21 8 0 1.830173 2.251138 -0.017512 22 8 0 1.877615 -2.186302 0.151635 23 8 0 2.065744 0.040092 0.216728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101554 0.000000 3 C 1.389778 2.164203 0.000000 4 H 2.168642 2.505384 1.099805 0.000000 5 C 2.393376 3.395272 1.400564 2.175358 0.000000 6 H 3.390646 4.304037 2.170366 2.507752 1.099361 7 C 2.715223 3.806712 2.399044 3.399746 1.395178 8 H 3.804144 4.886440 3.400769 4.314355 2.173050 9 C 2.519298 3.508212 2.887869 3.983533 2.487219 10 H 3.286939 4.164048 3.829311 4.926029 3.385771 11 H 3.265312 4.220596 3.476439 4.508178 2.976077 12 C 1.491998 2.209328 2.492714 3.471567 2.885278 13 H 2.162855 2.504227 3.397800 4.317356 3.837822 14 H 2.121585 2.594592 2.976817 3.815422 3.461384 15 C 2.930465 3.681219 2.960053 3.727172 2.608362 16 H 3.597597 4.378926 3.200285 3.786478 2.571048 17 C 2.192578 2.591600 2.649750 3.278101 2.998560 18 H 2.426199 2.496779 2.672770 2.925168 3.325319 19 C 3.816651 4.528302 4.175900 5.069375 3.741988 20 C 2.903432 3.066945 3.825821 4.542332 4.193043 21 O 4.882339 5.668260 5.145042 6.073144 4.463127 22 O 3.449784 3.246065 4.585525 5.199349 5.185516 23 O 3.794795 4.226892 4.570784 5.439949 4.528054 6 7 8 9 10 6 H 0.000000 7 C 2.175677 0.000000 8 H 2.520683 1.101760 0.000000 9 C 3.467498 1.477861 2.197556 0.000000 10 H 4.306491 2.144513 2.481618 1.124565 0.000000 11 H 3.816789 2.104608 2.580185 1.126614 1.802475 12 C 3.980349 2.516230 3.504733 1.522653 2.177164 13 H 4.934685 3.293923 4.167289 2.174410 2.279704 14 H 4.490970 3.252071 4.210255 2.174384 2.907304 15 C 3.217908 2.184724 2.565621 2.861706 2.921556 16 H 2.792063 2.426216 2.522726 3.528357 3.700529 17 C 3.774103 2.934017 3.667774 3.187199 3.377272 18 H 3.940303 3.668369 4.443304 4.057537 4.400551 19 C 4.418392 2.806422 2.888603 2.984489 2.466113 20 C 5.087399 3.756010 4.416211 3.476589 3.272046 21 O 5.012858 3.331724 3.013405 3.519146 2.777227 22 O 6.124487 4.819749 5.549499 4.309925 4.088243 23 O 5.373644 3.689010 4.038737 3.373453 2.753929 11 12 13 14 15 11 H 0.000000 12 C 2.170664 0.000000 13 H 2.889832 1.123123 0.000000 14 H 2.266570 1.126139 1.794842 0.000000 15 C 3.911432 3.226675 3.461721 4.310225 0.000000 16 H 4.444525 4.062501 4.462511 5.073072 1.092955 17 C 4.280352 2.847662 2.908335 3.904425 1.404964 18 H 5.088569 3.509511 3.647695 4.435279 2.231712 19 C 3.996446 3.569483 3.453109 4.656755 1.485418 20 C 4.567742 2.997332 2.482220 4.031897 2.324547 21 O 4.330945 4.428190 4.315595 5.434195 2.502655 22 O 5.318251 3.507562 2.722983 4.355877 3.533239 23 O 4.413006 3.450393 2.908630 4.503983 2.354287 16 17 18 19 20 16 H 0.000000 17 C 2.234535 0.000000 18 H 2.699526 1.093161 0.000000 19 C 2.245433 2.331461 3.343662 0.000000 20 C 3.349339 1.489804 2.243972 2.282372 0.000000 21 O 2.928769 3.540168 4.531282 1.220540 3.409843 22 O 4.538168 2.504946 2.928584 3.409316 1.220287 23 O 3.340759 2.361196 3.335031 1.410583 1.410697 21 22 23 21 O 0.000000 22 O 4.440916 0.000000 23 O 2.235864 2.235276 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 -1.443382 -1.346611 0.062799 2 1 0 -1.341509 -2.433274 -0.086224 3 6 0 -2.318554 -0.612080 -0.728417 4 1 0 -2.923687 -1.104708 -1.503466 5 6 0 -2.260921 0.785348 -0.654578 6 1 0 -2.817921 1.397672 -1.378045 7 6 0 -1.324433 1.362345 0.203668 8 1 0 -1.109548 2.441775 0.153345 9 6 0 -0.973555 0.688603 1.471354 10 1 0 0.052293 1.002987 1.808168 11 1 0 -1.693250 1.061602 2.253766 12 6 0 -1.050540 -0.830720 1.406521 13 1 0 -0.070591 -1.272144 1.732482 14 1 0 -1.815556 -1.199112 2.146270 15 6 0 0.310084 0.700974 -1.086278 16 1 0 -0.070445 1.356919 -1.873351 17 6 0 0.304094 -0.703950 -1.095093 18 1 0 -0.037271 -1.342091 -1.914390 19 6 0 1.439745 1.137518 -0.226185 20 6 0 1.437700 -1.144837 -0.234817 21 8 0 1.895167 2.215403 0.120906 22 8 0 1.892322 -2.225479 0.103753 23 8 0 2.100767 -0.006071 0.268791 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2163726 0.8719660 0.6705326 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 469.7280433103 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998793 -0.038138 0.007956 0.029925 Ang= -5.63 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) = -0.500254688787E-01 A.U. after 15 cycles NFock= 14 Conv=0.82D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002758533 -0.000631198 0.004781156 2 1 0.001363045 -0.000095485 -0.000093941 3 6 0.000441525 -0.000216480 0.000689615 4 1 0.000153318 0.000550984 -0.000131592 5 6 0.002571722 0.002420835 0.001879738 6 1 0.000079061 0.000407675 0.000231533 7 6 -0.009966730 0.001053595 -0.008783510 8 1 -0.000142041 0.000643671 -0.000179774 9 6 0.002902920 -0.003122357 0.006873759 10 1 0.000258022 0.000125739 0.000017808 11 1 0.000191540 -0.000148247 0.000685649 12 6 0.000702868 -0.000349027 -0.001964124 13 1 0.000690371 -0.000898445 -0.001399485 14 1 -0.000519335 0.000368564 -0.000499899 15 6 0.001323866 0.000128664 -0.003235554 16 1 0.000182940 -0.000383667 -0.000107687 17 6 0.004012314 0.001098295 -0.003517523 18 1 -0.001408543 0.000010376 0.001142406 19 6 0.001681123 -0.001531833 0.001589756 20 6 -0.001248944 0.000692465 0.001501020 21 8 -0.000201334 -0.000487167 -0.000159080 22 8 -0.000007158 0.000461987 -0.000154310 23 8 -0.000302017 -0.000098944 0.000834039 ------------------------------------------------------------------- Cartesian Forces: Max 0.009966730 RMS 0.002288078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007970718 RMS 0.001032554 Search for a saddle point. Step number 54 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 39 40 42 43 44 45 46 47 48 49 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05518 0.00198 0.00364 0.00761 0.00906 Eigenvalues --- 0.01082 0.01138 0.01504 0.02131 0.02508 Eigenvalues --- 0.02704 0.02943 0.03176 0.03476 0.03610 Eigenvalues --- 0.03688 0.03894 0.04040 0.04183 0.04290 Eigenvalues --- 0.04479 0.04714 0.05244 0.06246 0.06645 Eigenvalues --- 0.07037 0.07221 0.07627 0.08595 0.09158 Eigenvalues --- 0.09329 0.09785 0.11028 0.12664 0.14340 Eigenvalues --- 0.15277 0.15978 0.17570 0.18427 0.25055 Eigenvalues --- 0.30418 0.31583 0.31640 0.32036 0.32239 Eigenvalues --- 0.32401 0.33176 0.34220 0.35317 0.35663 Eigenvalues --- 0.36239 0.36466 0.37254 0.38693 0.41364 Eigenvalues --- 0.42590 0.43093 0.45822 0.56672 0.61484 Eigenvalues --- 0.72755 1.18925 1.19976 Eigenvectors required to have negative eigenvalues: R4 R11 D69 D67 D82 1 0.55551 0.41150 -0.20767 0.18070 0.16178 D73 D63 R18 D81 D74 1 -0.15382 -0.14864 -0.14458 0.14457 -0.13997 RFO step: Lambda0=3.084458528D-04 Lambda=-9.88747522D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03366053 RMS(Int)= 0.00042646 Iteration 2 RMS(Cart)= 0.00055746 RMS(Int)= 0.00015903 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00015903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08164 0.00024 0.00000 0.00114 0.00114 2.08278 R2 2.62630 0.00094 0.00000 0.00827 0.00817 2.63448 R3 2.81947 -0.00312 0.00000 -0.00410 -0.00393 2.81554 R4 4.14337 0.00125 0.00000 -0.04255 -0.04254 4.10083 R5 2.07833 -0.00027 0.00000 -0.00061 -0.00061 2.07772 R6 2.64668 0.00144 0.00000 -0.00637 -0.00644 2.64024 R7 2.07749 0.00002 0.00000 0.00024 0.00024 2.07773 R8 2.63650 -0.00442 0.00000 -0.00205 -0.00203 2.63448 R9 2.08202 0.00062 0.00000 0.00091 0.00091 2.08294 R10 2.79275 0.00797 0.00000 0.02287 0.02283 2.81558 R11 4.12853 0.00323 0.00000 -0.02262 -0.02268 4.10585 R12 2.12512 0.00028 0.00000 -0.00103 -0.00103 2.12409 R13 2.12899 0.00031 0.00000 -0.00093 -0.00093 2.12806 R14 2.87740 -0.00060 0.00000 -0.00145 -0.00129 2.87611 R15 2.12239 0.00056 0.00000 0.00141 0.00141 2.12380 R16 2.12810 -0.00012 0.00000 0.00013 0.00013 2.12822 R17 2.06539 -0.00021 0.00000 -0.00094 -0.00094 2.06444 R18 2.65500 -0.00120 0.00000 0.01087 0.01081 2.66580 R19 2.80703 0.00153 0.00000 0.00465 0.00468 2.81171 R20 2.06578 -0.00036 0.00000 -0.00090 -0.00090 2.06487 R21 2.81532 -0.00022 0.00000 -0.00250 -0.00251 2.81281 R22 2.30649 -0.00055 0.00000 -0.00004 -0.00004 2.30645 R23 2.66562 -0.00036 0.00000 -0.00176 -0.00177 2.66385 R24 2.30601 -0.00045 0.00000 0.00042 0.00042 2.30642 R25 2.66583 -0.00046 0.00000 -0.00188 -0.00191 2.66392 A1 2.09740 0.00063 0.00000 0.00513 0.00511 2.10251 A2 2.02482 -0.00073 0.00000 -0.00155 -0.00154 2.02328 A3 1.71529 -0.00026 0.00000 -0.01288 -0.01266 1.70263 A4 2.08954 0.00042 0.00000 -0.00250 -0.00247 2.08707 A5 1.61713 0.00023 0.00000 0.00419 0.00406 1.62120 A6 1.73596 -0.00074 0.00000 0.00604 0.00590 1.74186 A7 2.10708 0.00016 0.00000 0.00069 0.00074 2.10783 A8 2.06169 0.00069 0.00000 0.00039 0.00028 2.06197 A9 2.10217 -0.00087 0.00000 -0.00142 -0.00139 2.10078 A10 2.09462 0.00066 0.00000 0.00633 0.00629 2.10090 A11 2.06314 -0.00030 0.00000 -0.00144 -0.00143 2.06171 A12 2.11129 -0.00035 0.00000 -0.00342 -0.00343 2.10785 A13 2.10366 0.00002 0.00000 0.00096 0.00060 2.10426 A14 2.09266 0.00012 0.00000 -0.00311 -0.00301 2.08965 A15 1.58458 0.00154 0.00000 0.02880 0.02880 1.61338 A16 2.02586 0.00001 0.00000 -0.00449 -0.00439 2.02147 A17 1.69482 0.00032 0.00000 0.00693 0.00708 1.70189 A18 1.76280 -0.00230 0.00000 -0.01815 -0.01847 1.74433 A19 1.92415 0.00021 0.00000 -0.00081 -0.00073 1.92341 A20 1.86827 0.00093 0.00000 0.00477 0.00483 1.87310 A21 1.98927 -0.00132 0.00000 -0.00691 -0.00712 1.98215 A22 1.85686 -0.00031 0.00000 -0.00149 -0.00152 1.85534 A23 1.91540 0.00064 0.00000 0.00480 0.00479 1.92019 A24 1.90459 -0.00009 0.00000 -0.00006 0.00007 1.90466 A25 1.97869 0.00106 0.00000 0.00227 0.00228 1.98097 A26 1.93394 -0.00155 0.00000 -0.00872 -0.00873 1.92522 A27 1.87510 -0.00022 0.00000 -0.00266 -0.00267 1.87243 A28 1.91315 0.00083 0.00000 0.00715 0.00710 1.92025 A29 1.91006 -0.00082 0.00000 -0.00513 -0.00507 1.90499 A30 1.84783 0.00066 0.00000 0.00719 0.00719 1.85502 A31 1.55382 0.00030 0.00000 0.01202 0.01215 1.56597 A32 1.87888 -0.00053 0.00000 -0.00489 -0.00550 1.87338 A33 1.70937 0.00021 0.00000 0.02164 0.02201 1.73137 A34 2.20699 -0.00017 0.00000 -0.00841 -0.00827 2.19872 A35 2.10061 0.00102 0.00000 0.00405 0.00361 2.10422 A36 1.87628 -0.00077 0.00000 -0.00836 -0.00844 1.86784 A37 1.86835 0.00072 0.00000 0.00900 0.00831 1.87666 A38 1.54660 0.00003 0.00000 0.01452 0.01492 1.56153 A39 1.78724 -0.00190 0.00000 -0.04033 -0.04012 1.74712 A40 2.20158 -0.00054 0.00000 -0.00291 -0.00301 2.19857 A41 1.86404 0.00051 0.00000 0.00235 0.00241 1.86645 A42 2.09167 0.00055 0.00000 0.00735 0.00735 2.09901 A43 2.35741 -0.00021 0.00000 -0.00377 -0.00377 2.35364 A44 1.89790 0.00039 0.00000 0.00524 0.00523 1.90313 A45 2.02787 -0.00017 0.00000 -0.00146 -0.00146 2.02641 A46 2.35430 -0.00003 0.00000 -0.00071 -0.00067 2.35363 A47 1.90170 0.00040 0.00000 0.00187 0.00180 1.90350 A48 2.02718 -0.00037 0.00000 -0.00116 -0.00112 2.02605 A49 1.88484 -0.00052 0.00000 -0.00103 -0.00111 1.88373 D1 0.00910 0.00029 0.00000 0.01261 0.01261 0.02172 D2 -2.96571 0.00050 0.00000 0.01503 0.01517 -2.95053 D3 -2.71984 -0.00042 0.00000 0.01001 0.00992 -2.70992 D4 0.58853 -0.00022 0.00000 0.01242 0.01248 0.60102 D5 1.77483 0.00023 0.00000 0.00092 0.00108 1.77591 D6 -1.19998 0.00043 0.00000 0.00334 0.00364 -1.19634 D7 2.96025 0.00000 0.00000 -0.01049 -0.01056 2.94969 D8 0.80058 -0.00068 0.00000 -0.01488 -0.01487 0.78571 D9 -1.21031 -0.00052 0.00000 -0.01736 -0.01735 -1.22766 D10 -0.57740 0.00099 0.00000 -0.00644 -0.00644 -0.58385 D11 -2.73708 0.00031 0.00000 -0.01083 -0.01075 -2.74782 D12 1.53522 0.00047 0.00000 -0.01331 -0.01323 1.52199 D13 1.14318 0.00093 0.00000 0.00150 0.00126 1.14445 D14 -1.01649 0.00024 0.00000 -0.00289 -0.00305 -1.01953 D15 -3.02738 0.00040 0.00000 -0.00537 -0.00553 -3.03290 D16 3.08714 -0.00015 0.00000 0.04676 0.04686 3.13400 D17 0.86074 0.00026 0.00000 0.04266 0.04258 0.90332 D18 -1.23869 -0.00012 0.00000 0.03566 0.03568 -1.20301 D19 0.97513 -0.00081 0.00000 0.04252 0.04264 1.01777 D20 -1.25128 -0.00040 0.00000 0.03842 0.03837 -1.21291 D21 2.93248 -0.00078 0.00000 0.03142 0.03146 2.96394 D22 -1.13190 -0.00118 0.00000 0.04323 0.04334 -1.08856 D23 2.92488 -0.00076 0.00000 0.03913 0.03906 2.96394 D24 0.82545 -0.00115 0.00000 0.03213 0.03215 0.85761 D25 2.96878 0.00013 0.00000 0.00650 0.00636 2.97514 D26 0.00533 0.00013 0.00000 -0.00236 -0.00241 0.00292 D27 -0.00652 0.00024 0.00000 0.00870 0.00870 0.00218 D28 -2.96997 0.00023 0.00000 -0.00016 -0.00007 -2.97004 D29 2.93576 0.00044 0.00000 0.01103 0.01091 2.94667 D30 -0.58828 0.00089 0.00000 -0.00992 -0.00995 -0.59823 D31 1.21262 -0.00086 0.00000 -0.01439 -0.01480 1.19782 D32 -0.02591 0.00033 0.00000 0.00105 0.00107 -0.02484 D33 2.73323 0.00078 0.00000 -0.01990 -0.01979 2.71345 D34 -1.74905 -0.00097 0.00000 -0.02437 -0.02464 -1.77369 D35 2.71270 -0.00021 0.00000 0.01447 0.01440 2.72710 D36 -1.55780 0.00004 0.00000 0.01493 0.01489 -1.54291 D37 0.54979 -0.00024 0.00000 0.01390 0.01392 0.56371 D38 -0.79488 0.00022 0.00000 -0.00444 -0.00446 -0.79934 D39 1.21781 0.00048 0.00000 -0.00398 -0.00397 1.21384 D40 -2.95778 0.00020 0.00000 -0.00500 -0.00494 -2.96273 D41 1.01357 -0.00067 0.00000 -0.00784 -0.00771 1.00586 D42 3.02625 -0.00041 0.00000 -0.00738 -0.00722 3.01904 D43 -1.14934 -0.00070 0.00000 -0.00841 -0.00819 -1.15753 D44 1.12813 0.00016 0.00000 0.04894 0.04893 1.17705 D45 -1.10910 0.00035 0.00000 0.05438 0.05433 -1.05477 D46 -3.05143 0.00125 0.00000 0.05621 0.05633 -2.99510 D47 -0.98216 -0.00013 0.00000 0.04292 0.04274 -0.93943 D48 3.06380 0.00006 0.00000 0.04836 0.04814 3.11194 D49 1.12146 0.00096 0.00000 0.05019 0.05014 1.17160 D50 -3.04844 0.00034 0.00000 0.05011 0.04988 -2.99856 D51 0.99752 0.00053 0.00000 0.05555 0.05528 1.05281 D52 -0.94481 0.00142 0.00000 0.05738 0.05728 -0.88753 D53 0.01806 -0.00001 0.00000 -0.00450 -0.00450 0.01356 D54 2.18906 -0.00063 0.00000 -0.00878 -0.00882 2.18024 D55 -2.07476 0.00016 0.00000 0.00099 0.00095 -2.07381 D56 -2.14955 0.00020 0.00000 -0.00209 -0.00203 -2.15157 D57 0.02145 -0.00043 0.00000 -0.00637 -0.00634 0.01511 D58 2.04081 0.00036 0.00000 0.00340 0.00342 2.04424 D59 2.10526 0.00025 0.00000 -0.00297 -0.00294 2.10232 D60 -2.00693 -0.00038 0.00000 -0.00725 -0.00726 -2.01419 D61 0.01244 0.00042 0.00000 0.00253 0.00251 0.01495 D62 0.07820 -0.00100 0.00000 -0.05686 -0.05708 0.02112 D63 1.84283 -0.00063 0.00000 -0.03179 -0.03202 1.81081 D64 -1.82598 0.00062 0.00000 -0.01616 -0.01632 -1.84230 D65 -1.70715 -0.00088 0.00000 -0.06479 -0.06472 -1.77187 D66 0.05749 -0.00050 0.00000 -0.03972 -0.03967 0.01782 D67 2.67186 0.00074 0.00000 -0.02409 -0.02397 2.64789 D68 1.90409 -0.00130 0.00000 -0.03792 -0.03803 1.86606 D69 -2.61446 -0.00092 0.00000 -0.01285 -0.01297 -2.62743 D70 -0.00009 0.00032 0.00000 0.00278 0.00273 0.00264 D71 -1.19936 -0.00051 0.00000 -0.01064 -0.01108 -1.21044 D72 1.94686 -0.00105 0.00000 -0.01253 -0.01306 1.93381 D73 0.43330 0.00014 0.00000 0.01706 0.01715 0.45045 D74 -2.70366 -0.00040 0.00000 0.01517 0.01518 -2.68848 D75 3.13939 0.00018 0.00000 -0.01157 -0.01137 3.12802 D76 0.00242 -0.00036 0.00000 -0.01346 -0.01334 -0.01092 D77 1.18444 -0.00034 0.00000 0.01337 0.01366 1.19810 D78 -1.96284 -0.00038 0.00000 0.01481 0.01518 -1.94766 D79 -3.13819 -0.00015 0.00000 0.00736 0.00722 -3.13097 D80 -0.00228 -0.00019 0.00000 0.00880 0.00874 0.00646 D81 -0.48411 0.00061 0.00000 0.01822 0.01822 -0.46590 D82 2.65180 0.00057 0.00000 0.01966 0.01973 2.67153 D83 -0.00384 0.00024 0.00000 0.01891 0.01879 0.01494 D84 3.14139 -0.00019 0.00000 0.01744 0.01724 -3.12455 D85 0.00380 -0.00004 0.00000 -0.01724 -0.01710 -0.01330 D86 3.14091 -0.00007 0.00000 -0.01611 -0.01590 3.12501 Item Value Threshold Converged? Maximum Force 0.007971 0.000450 NO RMS Force 0.001033 0.000300 NO Maximum Displacement 0.123559 0.001800 NO RMS Displacement 0.033643 0.001200 NO Predicted change in Energy=-3.691308D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.438015 -1.338988 0.181494 2 1 0 -1.299140 -2.427390 0.077323 3 6 0 -2.374110 -0.667525 -0.603612 4 1 0 -3.001091 -1.214315 -1.322484 5 6 0 -2.352370 0.729462 -0.604916 6 1 0 -2.963574 1.294299 -1.323430 7 6 0 -1.393393 1.372568 0.176305 8 1 0 -1.216901 2.455248 0.068622 9 6 0 -0.974195 0.772605 1.474091 10 1 0 0.051687 1.135234 1.756025 11 1 0 -1.675279 1.161146 2.265084 12 6 0 -1.008998 -0.748952 1.480593 13 1 0 -0.005267 -1.155522 1.781103 14 1 0 -1.738705 -1.098414 2.264013 15 6 0 0.232463 0.692013 -1.094190 16 1 0 -0.141821 1.324143 -1.902759 17 6 0 0.221191 -0.718448 -1.071962 18 1 0 -0.149179 -1.369900 -1.867194 19 6 0 1.384783 1.131491 -0.261814 20 6 0 1.365281 -1.147956 -0.222175 21 8 0 1.860526 2.211968 0.047873 22 8 0 1.822591 -2.224761 0.125668 23 8 0 2.037119 -0.005190 0.257341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102160 0.000000 3 C 1.394104 2.171718 0.000000 4 H 2.172717 2.515482 1.099483 0.000000 5 C 2.394362 3.397125 1.397156 2.171177 0.000000 6 H 3.395044 4.310849 2.171257 2.508895 1.099488 7 C 2.711928 3.802415 2.394171 3.394558 1.394105 8 H 3.802349 4.883338 3.397460 4.310939 2.172851 9 C 2.518881 3.506639 2.889738 3.984594 2.494694 10 H 3.289397 4.163540 3.834360 4.931232 3.393845 11 H 3.263175 4.219640 3.473012 4.502358 2.980219 12 C 1.489918 2.206921 2.492804 3.470193 2.887855 13 H 2.155267 2.488899 3.396531 4.314009 3.841243 14 H 2.117823 2.596345 2.968615 3.803947 3.456656 15 C 2.922813 3.667278 2.980475 3.760595 2.630998 16 H 3.621670 4.397057 3.261539 3.867288 2.631457 17 C 2.170066 2.559833 2.637713 3.269823 2.989613 18 H 2.420574 2.494362 2.653354 2.907631 3.294649 19 C 3.777297 4.470356 4.181214 5.085638 3.774342 20 C 2.838647 2.970824 3.789374 4.503365 4.182357 21 O 4.848455 5.613199 5.162175 6.103492 4.513585 22 O 3.379241 3.128674 4.535321 5.136736 5.166380 23 O 3.723081 4.126752 4.543002 5.416770 4.533301 6 7 8 9 10 6 H 0.000000 7 C 2.172740 0.000000 8 H 2.517236 1.102243 0.000000 9 C 3.472163 1.489943 2.205796 0.000000 10 H 4.312788 2.154089 2.489796 1.124019 0.000000 11 H 3.815083 2.118290 2.590223 1.126123 1.800617 12 C 3.982184 2.519876 3.507675 1.521970 2.179695 13 H 4.938758 3.300532 4.175920 2.179623 2.291601 14 H 4.482758 3.253232 4.209576 2.170062 2.907359 15 C 3.260360 2.172722 2.561597 2.838765 2.890130 16 H 2.880765 2.427197 2.514267 3.521385 3.668765 17 C 3.775859 2.921883 3.666249 3.183484 3.385614 18 H 3.913369 3.639381 4.418050 4.054031 4.409508 19 C 4.479034 2.822823 2.937733 2.950752 2.418436 20 C 5.090811 3.757940 4.442443 3.469729 3.294201 21 O 5.098483 3.362897 3.087097 3.484466 2.710911 22 O 6.114822 4.825547 5.580704 4.315607 4.133248 23 O 5.403188 3.697729 4.083873 3.339679 2.736524 11 12 13 14 15 11 H 0.000000 12 C 2.169754 0.000000 13 H 2.896572 1.123869 0.000000 14 H 2.260450 1.126207 1.800353 0.000000 15 C 3.891566 3.201112 3.425962 4.285867 0.000000 16 H 4.443982 4.061624 4.442773 5.077481 1.092456 17 C 4.273797 2.833696 2.895220 3.887711 1.410682 18 H 5.080442 3.511772 3.657423 4.434768 2.234877 19 C 3.968635 3.507454 3.366924 4.594393 1.487895 20 C 4.556689 2.948868 2.427259 3.977225 2.330059 21 O 4.303739 4.365078 4.221998 5.368833 2.503030 22 O 5.317571 3.468679 2.687900 4.303953 3.538946 23 O 4.378729 3.365762 2.795793 4.413470 2.359982 16 17 18 19 20 16 H 0.000000 17 C 2.234766 0.000000 18 H 2.694288 1.092684 0.000000 19 C 2.249519 2.330786 3.344733 0.000000 20 C 3.347684 1.488475 2.246984 2.279874 0.000000 21 O 2.933017 3.539603 4.531686 1.220520 3.406946 22 O 4.535212 2.503554 2.930898 3.406794 1.220507 23 O 3.343791 2.360801 3.340057 1.409648 1.409686 21 22 23 21 O 0.000000 22 O 4.437574 0.000000 23 O 2.234022 2.233798 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 -1.390323 -1.349440 0.109704 2 1 0 -1.246758 -2.435313 -0.012880 3 6 0 -2.313966 -0.665088 -0.679012 4 1 0 -2.926547 -1.199336 -1.419408 5 6 0 -2.295861 0.731709 -0.653047 6 1 0 -2.895581 1.308908 -1.371414 7 6 0 -1.352708 1.361806 0.157489 8 1 0 -1.177149 2.446759 0.073842 9 6 0 -0.955240 0.737882 1.450806 10 1 0 0.064478 1.097334 1.758032 11 1 0 -1.671386 1.109503 2.236417 12 6 0 -0.986174 -0.783594 1.427406 13 1 0 0.013077 -1.193603 1.738004 14 1 0 -1.728871 -1.149754 2.190734 15 6 0 0.297405 0.709572 -1.096480 16 1 0 -0.063997 1.356325 -1.899324 17 6 0 0.289426 -0.701078 -1.101600 18 1 0 -0.064943 -1.337912 -1.915738 19 6 0 1.433486 1.135531 -0.235254 20 6 0 1.419241 -1.144294 -0.239837 21 8 0 1.900781 2.210914 0.103653 22 8 0 1.873067 -2.226566 0.095375 23 8 0 2.079396 -0.009466 0.273559 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2196440 0.8799541 0.6749249 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 470.4668336307 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.008388 -0.004836 -0.002883 Ang= 1.16 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) = -0.504046498232E-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 -0.000001430 0.000116055 0.000350153 2 1 0.000077436 -0.000002497 0.000056177 3 6 -0.000098118 0.000213834 -0.000203009 4 1 -0.000023980 0.000009703 0.000001211 5 6 -0.000022080 -0.000182343 0.000020777 6 1 0.000001240 0.000006237 -0.000014037 7 6 -0.000133294 -0.000167916 0.000131322 8 1 -0.000073868 -0.000002535 -0.000052464 9 6 0.000035866 0.000143961 -0.000151791 10 1 0.000030075 0.000010642 0.000012262 11 1 0.000002576 0.000048319 -0.000001513 12 6 0.000084282 -0.000100935 -0.000124626 13 1 0.000094403 -0.000041798 -0.000159420 14 1 0.000008073 -0.000023017 0.000006811 15 6 0.000017002 -0.000905378 0.000269424 16 1 0.000161852 0.000046837 0.000005281 17 6 0.000327184 0.000771641 -0.000328969 18 1 -0.000208897 0.000060959 0.000072722 19 6 -0.000053555 -0.000130651 -0.000046097 20 6 -0.000105659 0.000136775 0.000065652 21 8 0.000001308 0.000035254 0.000018147 22 8 -0.000020025 -0.000013331 0.000005556 23 8 -0.000100393 -0.000029816 0.000066430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905378 RMS 0.000183546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000798034 RMS 0.000097884 Search for a saddle point. Step number 55 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 39 40 42 43 44 45 46 47 48 49 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04937 0.00119 0.00341 0.00713 0.00927 Eigenvalues --- 0.01056 0.01191 0.01451 0.01921 0.02505 Eigenvalues --- 0.02650 0.02939 0.03189 0.03482 0.03612 Eigenvalues --- 0.03693 0.03897 0.04048 0.04170 0.04267 Eigenvalues --- 0.04460 0.04719 0.05267 0.06197 0.06644 Eigenvalues --- 0.07044 0.07202 0.07627 0.08610 0.09152 Eigenvalues --- 0.09332 0.09779 0.11016 0.12633 0.14027 Eigenvalues --- 0.14385 0.15451 0.17299 0.18434 0.25085 Eigenvalues --- 0.30403 0.31587 0.31652 0.32034 0.32239 Eigenvalues --- 0.32401 0.33178 0.34209 0.35309 0.35641 Eigenvalues --- 0.36209 0.36466 0.37250 0.38651 0.41362 Eigenvalues --- 0.42589 0.43099 0.45734 0.56675 0.61504 Eigenvalues --- 0.72715 1.18924 1.19975 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D73 1 -0.51110 -0.44857 -0.19655 0.18159 0.16290 D65 D74 D33 R18 D30 1 -0.14882 0.14838 -0.14262 0.14012 -0.13298 RFO step: Lambda0=5.703477376D-07 Lambda=-5.37547128D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02145050 RMS(Int)= 0.00017149 Iteration 2 RMS(Cart)= 0.00022239 RMS(Int)= 0.00004833 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08278 0.00001 0.00000 0.00055 0.00055 2.08333 R2 2.63448 0.00019 0.00000 0.00148 0.00149 2.63596 R3 2.81554 -0.00026 0.00000 -0.00095 -0.00095 2.81459 R4 4.10083 -0.00008 0.00000 -0.00302 -0.00303 4.09780 R5 2.07772 0.00001 0.00000 0.00010 0.00010 2.07783 R6 2.64024 -0.00021 0.00000 -0.00197 -0.00194 2.63830 R7 2.07773 0.00001 0.00000 0.00004 0.00004 2.07777 R8 2.63448 0.00000 0.00000 0.00083 0.00084 2.63532 R9 2.08294 -0.00001 0.00000 0.00011 0.00011 2.08305 R10 2.81558 -0.00016 0.00000 -0.00294 -0.00294 2.81265 R11 4.10585 0.00004 0.00000 -0.00508 -0.00509 4.10076 R12 2.12409 0.00003 0.00000 0.00013 0.00013 2.12422 R13 2.12806 0.00001 0.00000 0.00008 0.00008 2.12814 R14 2.87611 0.00001 0.00000 0.00082 0.00082 2.87693 R15 2.12380 0.00006 0.00000 0.00054 0.00054 2.12434 R16 2.12822 0.00001 0.00000 -0.00028 -0.00028 2.12794 R17 2.06444 -0.00003 0.00000 0.00045 0.00045 2.06489 R18 2.66580 -0.00080 0.00000 -0.00375 -0.00376 2.66204 R19 2.81171 -0.00007 0.00000 0.00078 0.00078 2.81249 R20 2.06487 -0.00002 0.00000 -0.00023 -0.00023 2.06464 R21 2.81281 -0.00008 0.00000 -0.00056 -0.00055 2.81226 R22 2.30645 0.00004 0.00000 0.00002 0.00002 2.30647 R23 2.66385 -0.00009 0.00000 -0.00007 -0.00008 2.66377 R24 2.30642 0.00001 0.00000 0.00008 0.00008 2.30650 R25 2.66392 -0.00012 0.00000 -0.00020 -0.00021 2.66371 A1 2.10251 -0.00002 0.00000 -0.00030 -0.00030 2.10221 A2 2.02328 -0.00006 0.00000 -0.00294 -0.00292 2.02036 A3 1.70263 0.00002 0.00000 0.00109 0.00116 1.70379 A4 2.08707 0.00011 0.00000 0.00467 0.00465 2.09172 A5 1.62120 0.00011 0.00000 -0.00253 -0.00255 1.61865 A6 1.74186 -0.00021 0.00000 -0.00202 -0.00209 1.73977 A7 2.10783 0.00005 0.00000 -0.00073 -0.00070 2.10712 A8 2.06197 -0.00007 0.00000 -0.00135 -0.00139 2.06058 A9 2.10078 0.00001 0.00000 0.00201 0.00202 2.10280 A10 2.10090 0.00001 0.00000 0.00056 0.00057 2.10147 A11 2.06171 -0.00003 0.00000 -0.00070 -0.00074 2.06096 A12 2.10785 0.00001 0.00000 0.00026 0.00028 2.10814 A13 2.10426 -0.00007 0.00000 -0.00371 -0.00372 2.10054 A14 2.08965 0.00012 0.00000 -0.00021 -0.00023 2.08942 A15 1.61338 0.00014 0.00000 0.00746 0.00744 1.62082 A16 2.02147 -0.00003 0.00000 0.00127 0.00129 2.02276 A17 1.70189 0.00006 0.00000 0.00197 0.00205 1.70394 A18 1.74433 -0.00025 0.00000 -0.00300 -0.00306 1.74128 A19 1.92341 -0.00001 0.00000 0.00130 0.00135 1.92476 A20 1.87310 0.00002 0.00000 0.00007 0.00010 1.87320 A21 1.98215 -0.00005 0.00000 -0.00159 -0.00172 1.98044 A22 1.85534 -0.00001 0.00000 0.00033 0.00031 1.85565 A23 1.92019 0.00003 0.00000 -0.00082 -0.00081 1.91938 A24 1.90466 0.00002 0.00000 0.00086 0.00093 1.90559 A25 1.98097 -0.00002 0.00000 -0.00013 -0.00026 1.98071 A26 1.92522 -0.00008 0.00000 -0.00265 -0.00262 1.92260 A27 1.87243 0.00001 0.00000 0.00206 0.00211 1.87454 A28 1.92025 0.00008 0.00000 0.00025 0.00027 1.92052 A29 1.90499 -0.00001 0.00000 0.00055 0.00061 1.90559 A30 1.85502 0.00003 0.00000 0.00001 -0.00001 1.85501 A31 1.56597 0.00004 0.00000 -0.00229 -0.00218 1.56379 A32 1.87338 0.00005 0.00000 0.00260 0.00239 1.87576 A33 1.73137 -0.00012 0.00000 0.01024 0.01031 1.74169 A34 2.19872 -0.00006 0.00000 0.00038 0.00038 2.19910 A35 2.10422 -0.00003 0.00000 -0.00547 -0.00550 2.09872 A36 1.86784 0.00009 0.00000 0.00008 0.00008 1.86792 A37 1.87666 0.00007 0.00000 -0.00195 -0.00217 1.87449 A38 1.56153 0.00001 0.00000 0.00785 0.00795 1.56948 A39 1.74712 -0.00022 0.00000 -0.01404 -0.01396 1.73316 A40 2.19857 -0.00006 0.00000 -0.00114 -0.00114 2.19743 A41 1.86645 0.00007 0.00000 0.00088 0.00087 1.86732 A42 2.09901 0.00005 0.00000 0.00368 0.00367 2.10268 A43 2.35364 0.00000 0.00000 0.00027 0.00027 2.35391 A44 1.90313 -0.00001 0.00000 -0.00024 -0.00024 1.90289 A45 2.02641 0.00001 0.00000 -0.00002 -0.00003 2.02638 A46 2.35363 -0.00003 0.00000 -0.00027 -0.00027 2.35335 A47 1.90350 0.00001 0.00000 -0.00014 -0.00013 1.90337 A48 2.02605 0.00001 0.00000 0.00042 0.00041 2.02646 A49 1.88373 -0.00016 0.00000 -0.00057 -0.00058 1.88315 D1 0.02172 0.00000 0.00000 0.00104 0.00104 0.02276 D2 -2.95053 0.00002 0.00000 0.00129 0.00133 -2.94921 D3 -2.70992 -0.00007 0.00000 -0.00227 -0.00231 -2.71223 D4 0.60102 -0.00005 0.00000 -0.00201 -0.00202 0.59899 D5 1.77591 0.00009 0.00000 0.00074 0.00081 1.77672 D6 -1.19634 0.00011 0.00000 0.00099 0.00109 -1.19525 D7 2.94969 -0.00001 0.00000 0.01719 0.01717 2.96686 D8 0.78571 -0.00003 0.00000 0.01901 0.01902 0.80473 D9 -1.22766 -0.00003 0.00000 0.01923 0.01923 -1.20843 D10 -0.58385 0.00007 0.00000 0.02086 0.02086 -0.56298 D11 -2.74782 0.00004 0.00000 0.02267 0.02271 -2.72511 D12 1.52199 0.00004 0.00000 0.02290 0.02292 1.54491 D13 1.14445 0.00009 0.00000 0.01790 0.01782 1.16226 D14 -1.01953 0.00007 0.00000 0.01971 0.01967 -0.99986 D15 -3.03290 0.00007 0.00000 0.01994 0.01988 -3.01303 D16 3.13400 0.00003 0.00000 0.02800 0.02799 -3.12120 D17 0.90332 0.00007 0.00000 0.02660 0.02659 0.92991 D18 -1.20301 0.00004 0.00000 0.02260 0.02263 -1.18038 D19 1.01777 0.00003 0.00000 0.02862 0.02860 1.04637 D20 -1.21291 0.00007 0.00000 0.02723 0.02721 -1.18570 D21 2.96394 0.00003 0.00000 0.02322 0.02325 2.98719 D22 -1.08856 -0.00008 0.00000 0.02473 0.02474 -1.06382 D23 2.96394 -0.00004 0.00000 0.02334 0.02334 2.98728 D24 0.85761 -0.00007 0.00000 0.01933 0.01938 0.87699 D25 2.97514 -0.00003 0.00000 -0.00662 -0.00665 2.96848 D26 0.00292 -0.00001 0.00000 -0.00739 -0.00739 -0.00447 D27 0.00218 -0.00001 0.00000 -0.00609 -0.00609 -0.00392 D28 -2.97004 0.00001 0.00000 -0.00687 -0.00684 -2.97687 D29 2.94667 0.00000 0.00000 0.00508 0.00505 2.95172 D30 -0.59823 0.00005 0.00000 -0.00212 -0.00212 -0.60035 D31 1.19782 -0.00015 0.00000 -0.00121 -0.00129 1.19653 D32 -0.02484 0.00002 0.00000 0.00428 0.00427 -0.02057 D33 2.71345 0.00007 0.00000 -0.00293 -0.00289 2.71055 D34 -1.77369 -0.00012 0.00000 -0.00201 -0.00206 -1.77576 D35 2.72710 -0.00002 0.00000 0.01988 0.01986 2.74695 D36 -1.54291 -0.00003 0.00000 0.02099 0.02098 -1.52193 D37 0.56371 -0.00001 0.00000 0.02113 0.02114 0.58485 D38 -0.79934 0.00002 0.00000 0.01190 0.01189 -0.78745 D39 1.21384 0.00001 0.00000 0.01301 0.01301 1.22685 D40 -2.96273 0.00002 0.00000 0.01315 0.01318 -2.94955 D41 1.00586 -0.00006 0.00000 0.01293 0.01298 1.01883 D42 3.01904 -0.00007 0.00000 0.01403 0.01410 3.03314 D43 -1.15753 -0.00005 0.00000 0.01418 0.01427 -1.14326 D44 1.17705 0.00002 0.00000 0.02830 0.02832 1.20537 D45 -1.05477 0.00005 0.00000 0.02817 0.02820 -1.02657 D46 -2.99510 -0.00001 0.00000 0.02325 0.02326 -2.97185 D47 -0.93943 0.00005 0.00000 0.03047 0.03046 -0.90896 D48 3.11194 0.00009 0.00000 0.03034 0.03035 -3.14090 D49 1.17160 0.00002 0.00000 0.02542 0.02540 1.19700 D50 -2.99856 0.00013 0.00000 0.02934 0.02931 -2.96925 D51 1.05281 0.00017 0.00000 0.02921 0.02920 1.08200 D52 -0.88753 0.00010 0.00000 0.02429 0.02425 -0.86328 D53 0.01356 -0.00002 0.00000 -0.02855 -0.02853 -0.01497 D54 2.18024 -0.00009 0.00000 -0.03194 -0.03195 2.14828 D55 -2.07381 -0.00001 0.00000 -0.03147 -0.03146 -2.10528 D56 -2.15157 0.00001 0.00000 -0.02846 -0.02842 -2.17999 D57 0.01511 -0.00006 0.00000 -0.03184 -0.03184 -0.01674 D58 2.04424 0.00002 0.00000 -0.03137 -0.03135 2.01289 D59 2.10232 -0.00001 0.00000 -0.02889 -0.02887 2.07345 D60 -2.01419 -0.00007 0.00000 -0.03228 -0.03230 -2.04648 D61 0.01495 0.00000 0.00000 -0.03181 -0.03181 -0.01686 D62 0.02112 -0.00007 0.00000 -0.03271 -0.03271 -0.01159 D63 1.81081 -0.00002 0.00000 -0.02443 -0.02447 1.78634 D64 -1.84230 0.00012 0.00000 -0.01645 -0.01647 -1.85877 D65 -1.77187 -0.00014 0.00000 -0.03198 -0.03194 -1.80381 D66 0.01782 -0.00009 0.00000 -0.02370 -0.02370 -0.00589 D67 2.64789 0.00005 0.00000 -0.01572 -0.01570 2.63219 D68 1.86606 -0.00014 0.00000 -0.02012 -0.02010 1.84596 D69 -2.62743 -0.00010 0.00000 -0.01184 -0.01187 -2.63930 D70 0.00264 0.00005 0.00000 -0.00386 -0.00386 -0.00122 D71 -1.21044 0.00003 0.00000 0.01075 0.01065 -1.19980 D72 1.93381 -0.00003 0.00000 0.00978 0.00964 1.94345 D73 0.45045 0.00000 0.00000 0.01309 0.01308 0.46353 D74 -2.68848 -0.00005 0.00000 0.01212 0.01208 -2.67640 D75 3.12802 0.00000 0.00000 0.00389 0.00394 3.13196 D76 -0.01092 -0.00006 0.00000 0.00292 0.00294 -0.00797 D77 1.19810 -0.00005 0.00000 0.00687 0.00698 1.20508 D78 -1.94766 -0.00003 0.00000 0.01108 0.01122 -1.93644 D79 -3.13097 -0.00004 0.00000 -0.00060 -0.00065 -3.13162 D80 0.00646 -0.00002 0.00000 0.00362 0.00359 0.01004 D81 -0.46590 0.00006 0.00000 0.00520 0.00520 -0.46070 D82 2.67153 0.00008 0.00000 0.00942 0.00944 2.68097 D83 0.01494 0.00005 0.00000 -0.00065 -0.00069 0.01425 D84 -3.12455 0.00000 0.00000 -0.00141 -0.00148 -3.12603 D85 -0.01330 -0.00002 0.00000 -0.00178 -0.00173 -0.01502 D86 3.12501 0.00000 0.00000 0.00155 0.00162 3.12663 Item Value Threshold Converged? Maximum Force 0.000798 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.084403 0.001800 NO RMS Displacement 0.021456 0.001200 NO Predicted change in Energy=-2.759699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.429499 -1.334337 0.187844 2 1 0 -1.285140 -2.423047 0.091595 3 6 0 -2.373789 -0.674241 -0.598484 4 1 0 -3.001543 -1.231244 -1.308876 5 6 0 -2.357484 0.721731 -0.611298 6 1 0 -2.969883 1.278787 -1.334886 7 6 0 -1.401784 1.374298 0.166882 8 1 0 -1.234877 2.457764 0.051513 9 6 0 -0.985645 0.787613 1.469929 10 1 0 0.029910 1.170212 1.762915 11 1 0 -1.703372 1.164194 2.251787 12 6 0 -0.990170 -0.734760 1.478526 13 1 0 0.027535 -1.121388 1.758737 14 1 0 -1.696712 -1.098161 2.276491 15 6 0 0.237419 0.695634 -1.082698 16 1 0 -0.118532 1.342905 -1.887881 17 6 0 0.215143 -0.712880 -1.081481 18 1 0 -0.166230 -1.348322 -1.884262 19 6 0 1.389383 1.113930 -0.238266 20 6 0 1.354487 -1.165072 -0.237617 21 8 0 1.870122 2.185914 0.092537 22 8 0 1.801715 -2.251155 0.094268 23 8 0 2.032548 -0.035562 0.263725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102449 0.000000 3 C 1.394892 2.172484 0.000000 4 H 2.173045 2.515503 1.099538 0.000000 5 C 2.393157 3.396117 1.396127 2.171530 0.000000 6 H 3.394099 4.310080 2.170700 2.510366 1.099511 7 C 2.708858 3.799882 2.393134 3.394987 1.394549 8 H 3.799538 4.881234 3.395449 4.310516 2.171030 9 C 2.518615 3.506828 2.888304 3.982636 2.493549 10 H 3.299013 4.175426 3.841352 4.938887 3.396714 11 H 3.252310 4.208283 3.457362 4.483491 2.969998 12 C 1.489416 2.204744 2.496404 3.473000 2.891068 13 H 2.153137 2.489336 3.394524 4.312498 3.834380 14 H 2.118874 2.588144 2.983895 3.817742 3.476773 15 C 2.917820 3.663785 2.988215 3.775565 2.637502 16 H 3.632478 4.411541 3.289013 3.908100 2.651118 17 C 2.168465 2.559614 2.633884 3.266110 2.982882 18 H 2.426864 2.512171 2.642145 2.895475 3.272179 19 C 3.757882 4.446581 4.181959 5.091786 3.785761 20 C 2.821391 2.942535 3.777722 4.486310 4.180717 21 O 4.825841 5.585535 5.164183 6.113432 4.529002 22 O 3.360068 3.091638 4.516791 5.106890 5.160892 23 O 3.698424 4.091059 4.535099 5.407846 4.539992 6 7 8 9 10 6 H 0.000000 7 C 2.173329 0.000000 8 H 2.514424 1.102300 0.000000 9 C 3.470654 1.488390 2.205317 0.000000 10 H 4.313573 2.153769 2.487242 1.124088 0.000000 11 H 3.805444 2.117057 2.594998 1.126165 1.800917 12 C 3.986091 2.517531 3.505489 1.522405 2.179532 13 H 4.931112 3.287158 4.161566 2.180420 2.291605 14 H 4.506983 3.263508 4.220002 2.170784 2.896636 15 C 3.269625 2.170028 2.561092 2.832004 2.892368 16 H 2.905187 2.422761 2.500077 3.512139 3.657891 17 C 3.765015 2.920475 3.665953 3.194223 3.416274 18 H 3.881236 3.625803 4.401764 4.060082 4.436596 19 C 4.498106 2.832411 2.962534 2.943666 2.419930 20 C 5.086907 3.769490 4.462437 3.493553 3.348161 21 O 5.126993 3.371887 3.117147 3.465235 2.684807 22 O 6.105008 4.838553 5.603270 4.346945 4.198741 23 O 5.413629 3.713720 4.115552 3.352913 2.777051 11 12 13 14 15 11 H 0.000000 12 C 2.170856 0.000000 13 H 2.909128 1.124155 0.000000 14 H 2.262499 1.126059 1.800455 0.000000 15 C 3.886516 3.180074 3.379257 4.271149 0.000000 16 H 4.436272 4.050820 4.403624 5.078529 1.092694 17 C 4.279577 2.829645 2.875572 3.883247 1.408690 18 H 5.077642 3.516203 3.655200 4.440364 2.232307 19 C 3.970898 3.468041 3.292309 4.554265 1.488307 20 C 4.579642 2.937301 2.397528 3.954116 2.328998 21 O 4.298387 4.316547 4.136375 5.317622 2.503564 22 O 5.348377 3.465581 2.682265 4.281412 3.537773 23 O 4.398738 3.331883 2.726565 4.368950 2.360083 16 17 18 19 20 16 H 0.000000 17 C 2.233355 0.000000 18 H 2.691652 1.092561 0.000000 19 C 2.246657 2.329610 3.345432 0.000000 20 C 3.344115 1.488183 2.248911 2.279269 0.000000 21 O 2.930438 3.538401 4.532691 1.220529 3.406462 22 O 4.531394 2.503176 2.933001 3.406522 1.220548 23 O 3.340169 2.360360 3.342426 1.409605 1.409576 21 22 23 21 O 0.000000 22 O 4.437596 0.000000 23 O 2.233974 2.234022 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 -1.357986 -1.358191 0.147262 2 1 0 -1.191650 -2.444057 0.054419 3 6 0 -2.303215 -0.716868 -0.653344 4 1 0 -2.910021 -1.286348 -1.371998 5 6 0 -2.313187 0.679151 -0.667620 6 1 0 -2.925567 1.223807 -1.400603 7 6 0 -1.381314 1.350462 0.123405 8 1 0 -1.233330 2.436789 0.009127 9 6 0 -0.972906 0.773006 1.433006 10 1 0 0.030898 1.175075 1.740075 11 1 0 -1.708809 1.136642 2.204020 12 6 0 -0.948702 -0.749171 1.443388 13 1 0 0.072015 -1.116161 1.738651 14 1 0 -1.659629 -1.125154 2.231569 15 6 0 0.288253 0.701833 -1.101686 16 1 0 -0.068288 1.341476 -1.912683 17 6 0 0.292661 -0.706848 -1.099076 18 1 0 -0.065019 -1.350167 -1.906476 19 6 0 1.419824 1.142700 -0.241312 20 6 0 1.428121 -1.136551 -0.238392 21 8 0 1.875354 2.223922 0.095055 22 8 0 1.891035 -2.213642 0.101200 23 8 0 2.077375 0.006090 0.271259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2208423 0.8819228 0.6760176 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 470.6832829603 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.007735 -0.001184 -0.006027 Ang= 1.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504024793046E-01 A.U. after 14 cycles NFock= 13 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 -0.000088132 -0.000408310 -0.000470302 2 1 -0.000035706 0.000041853 -0.000084454 3 6 0.000263200 -0.000528086 0.000216530 4 1 0.000010304 0.000069965 0.000022661 5 6 -0.000111431 0.000185977 -0.000176798 6 1 -0.000031550 0.000034386 0.000081878 7 6 -0.000092501 0.000765392 -0.000922705 8 1 0.000144919 0.000032793 0.000014042 9 6 0.000369551 -0.000631925 0.000791151 10 1 -0.000040338 0.000047526 0.000014795 11 1 0.000021373 -0.000020680 0.000056028 12 6 -0.000135539 0.000282633 0.000210111 13 1 -0.000133744 0.000045180 0.000317300 14 1 -0.000038077 0.000035866 -0.000026014 15 6 -0.000184363 0.002135914 -0.000183293 16 1 -0.000168280 -0.000024700 -0.000004088 17 6 -0.000117310 -0.001588141 0.000064519 18 1 -0.000005681 -0.000176073 0.000054507 19 6 -0.000025217 0.000068508 0.000176025 20 6 0.000186291 -0.000295510 -0.000014421 21 8 0.000034500 -0.000019542 -0.000067095 22 8 0.000112635 -0.000026461 -0.000086952 23 8 0.000065095 -0.000026566 0.000016574 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135914 RMS 0.000403275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001757911 RMS 0.000203947 Search for a saddle point. Step number 56 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 39 40 43 44 45 46 47 48 49 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04982 0.00150 0.00423 0.00722 0.00981 Eigenvalues --- 0.01122 0.01193 0.01432 0.01850 0.02506 Eigenvalues --- 0.02665 0.02934 0.03192 0.03481 0.03612 Eigenvalues --- 0.03695 0.03898 0.04054 0.04160 0.04257 Eigenvalues --- 0.04470 0.04714 0.05313 0.06161 0.06656 Eigenvalues --- 0.07052 0.07200 0.07630 0.08616 0.09145 Eigenvalues --- 0.09340 0.09781 0.11018 0.12625 0.13630 Eigenvalues --- 0.14369 0.15443 0.17273 0.18446 0.25094 Eigenvalues --- 0.30414 0.31591 0.31657 0.32035 0.32239 Eigenvalues --- 0.32401 0.33183 0.34206 0.35311 0.35632 Eigenvalues --- 0.36227 0.36474 0.37254 0.38660 0.41358 Eigenvalues --- 0.42594 0.43099 0.45699 0.56691 0.61517 Eigenvalues --- 0.72711 1.18923 1.19976 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D73 1 -0.51602 -0.44786 -0.20119 0.17530 0.16451 D65 D74 D33 R18 D30 1 -0.15292 0.15081 -0.14185 0.14087 -0.13384 RFO step: Lambda0=2.057260569D-06 Lambda=-3.77522675D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00777379 RMS(Int)= 0.00002775 Iteration 2 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08333 -0.00004 0.00000 -0.00040 -0.00040 2.08293 R2 2.63596 -0.00016 0.00000 -0.00104 -0.00104 2.63493 R3 2.81459 0.00058 0.00000 0.00075 0.00075 2.81534 R4 4.09780 0.00010 0.00000 0.00381 0.00380 4.10161 R5 2.07783 -0.00006 0.00000 -0.00010 -0.00010 2.07772 R6 2.63830 0.00054 0.00000 0.00138 0.00138 2.63968 R7 2.07777 -0.00002 0.00000 -0.00005 -0.00005 2.07773 R8 2.63532 0.00018 0.00000 -0.00042 -0.00042 2.63489 R9 2.08305 0.00005 0.00000 -0.00020 -0.00020 2.08284 R10 2.81265 0.00100 0.00000 0.00304 0.00304 2.81569 R11 4.10076 -0.00021 0.00000 0.00176 0.00176 4.10251 R12 2.12422 -0.00002 0.00000 -0.00016 -0.00016 2.12406 R13 2.12814 0.00002 0.00000 0.00001 0.00001 2.12815 R14 2.87693 -0.00001 0.00000 -0.00065 -0.00065 2.87627 R15 2.12434 -0.00006 0.00000 -0.00025 -0.00025 2.12409 R16 2.12794 -0.00001 0.00000 0.00020 0.00020 2.12814 R17 2.06489 0.00004 0.00000 -0.00023 -0.00023 2.06466 R18 2.66204 0.00176 0.00000 0.00290 0.00290 2.66494 R19 2.81249 0.00008 0.00000 -0.00036 -0.00036 2.81213 R20 2.06464 0.00006 0.00000 0.00006 0.00006 2.06470 R21 2.81226 0.00018 0.00000 0.00010 0.00010 2.81236 R22 2.30647 -0.00002 0.00000 0.00001 0.00001 2.30648 R23 2.66377 0.00027 0.00000 0.00008 0.00008 2.66385 R24 2.30650 0.00004 0.00000 -0.00003 -0.00003 2.30647 R25 2.66371 0.00020 0.00000 0.00009 0.00009 2.66380 A1 2.10221 0.00005 0.00000 0.00038 0.00038 2.10259 A2 2.02036 0.00008 0.00000 0.00179 0.00179 2.02215 A3 1.70379 -0.00005 0.00000 -0.00057 -0.00056 1.70323 A4 2.09172 -0.00017 0.00000 -0.00270 -0.00270 2.08902 A5 1.61865 -0.00018 0.00000 -0.00043 -0.00043 1.61822 A6 1.73977 0.00032 0.00000 0.00232 0.00231 1.74208 A7 2.10712 -0.00004 0.00000 0.00074 0.00074 2.10786 A8 2.06058 0.00019 0.00000 0.00110 0.00109 2.06168 A9 2.10280 -0.00014 0.00000 -0.00176 -0.00176 2.10104 A10 2.10147 0.00005 0.00000 -0.00031 -0.00030 2.10117 A11 2.06096 0.00000 0.00000 0.00066 0.00065 2.06161 A12 2.10814 -0.00005 0.00000 -0.00036 -0.00036 2.10778 A13 2.10054 0.00017 0.00000 0.00281 0.00281 2.10335 A14 2.08942 -0.00025 0.00000 -0.00080 -0.00081 2.08861 A15 1.62082 -0.00015 0.00000 -0.00233 -0.00233 1.61849 A16 2.02276 0.00007 0.00000 -0.00053 -0.00053 2.02223 A17 1.70394 -0.00010 0.00000 -0.00195 -0.00194 1.70200 A18 1.74128 0.00029 0.00000 0.00068 0.00068 1.74195 A19 1.92476 0.00004 0.00000 -0.00073 -0.00072 1.92404 A20 1.87320 -0.00004 0.00000 -0.00038 -0.00037 1.87283 A21 1.98044 0.00003 0.00000 0.00091 0.00088 1.98132 A22 1.85565 -0.00002 0.00000 -0.00051 -0.00052 1.85513 A23 1.91938 0.00001 0.00000 0.00105 0.00105 1.92044 A24 1.90559 -0.00002 0.00000 -0.00048 -0.00046 1.90512 A25 1.98071 0.00012 0.00000 0.00070 0.00067 1.98138 A26 1.92260 0.00012 0.00000 0.00172 0.00172 1.92432 A27 1.87454 -0.00005 0.00000 -0.00151 -0.00150 1.87303 A28 1.92052 -0.00016 0.00000 -0.00040 -0.00039 1.92013 A29 1.90559 -0.00001 0.00000 -0.00039 -0.00038 1.90522 A30 1.85501 -0.00004 0.00000 -0.00023 -0.00023 1.85478 A31 1.56379 -0.00012 0.00000 -0.00060 -0.00059 1.56320 A32 1.87576 -0.00003 0.00000 -0.00045 -0.00047 1.87529 A33 1.74169 0.00023 0.00000 -0.00305 -0.00305 1.73864 A34 2.19910 0.00011 0.00000 -0.00013 -0.00013 2.19897 A35 2.09872 0.00012 0.00000 0.00289 0.00288 2.10160 A36 1.86792 -0.00025 0.00000 -0.00062 -0.00062 1.86730 A37 1.87449 -0.00015 0.00000 0.00059 0.00056 1.87506 A38 1.56948 -0.00005 0.00000 -0.00485 -0.00484 1.56463 A39 1.73316 0.00030 0.00000 0.00504 0.00505 1.73821 A40 2.19743 0.00012 0.00000 0.00134 0.00134 2.19877 A41 1.86732 -0.00008 0.00000 -0.00015 -0.00015 1.86718 A42 2.10268 -0.00008 0.00000 -0.00124 -0.00123 2.10145 A43 2.35391 -0.00003 0.00000 -0.00031 -0.00031 2.35361 A44 1.90289 0.00006 0.00000 0.00042 0.00042 1.90331 A45 2.02638 -0.00003 0.00000 -0.00011 -0.00012 2.02627 A46 2.35335 0.00006 0.00000 0.00021 0.00021 2.35356 A47 1.90337 -0.00007 0.00000 -0.00008 -0.00008 1.90329 A48 2.02646 0.00001 0.00000 -0.00013 -0.00013 2.02633 A49 1.88315 0.00035 0.00000 0.00040 0.00040 1.88355 D1 0.02276 0.00004 0.00000 -0.00007 -0.00007 0.02268 D2 -2.94921 -0.00002 0.00000 -0.00039 -0.00039 -2.94960 D3 -2.71223 0.00011 0.00000 0.00103 0.00102 -2.71121 D4 0.59899 0.00005 0.00000 0.00071 0.00071 0.59970 D5 1.77672 -0.00012 0.00000 -0.00094 -0.00093 1.77579 D6 -1.19525 -0.00018 0.00000 -0.00126 -0.00125 -1.19649 D7 2.96686 -0.00001 0.00000 -0.00821 -0.00821 2.95864 D8 0.80473 0.00001 0.00000 -0.00952 -0.00952 0.79521 D9 -1.20843 0.00003 0.00000 -0.00931 -0.00931 -1.21775 D10 -0.56298 -0.00008 0.00000 -0.00952 -0.00952 -0.57250 D11 -2.72511 -0.00006 0.00000 -0.01084 -0.01083 -2.73594 D12 1.54491 -0.00005 0.00000 -0.01062 -0.01062 1.53429 D13 1.16226 -0.00015 0.00000 -0.00933 -0.00933 1.15293 D14 -0.99986 -0.00013 0.00000 -0.01064 -0.01064 -1.01051 D15 -3.01303 -0.00011 0.00000 -0.01042 -0.01043 -3.02346 D16 -3.12120 -0.00002 0.00000 -0.00860 -0.00859 -3.12979 D17 0.92991 -0.00009 0.00000 -0.00826 -0.00826 0.92165 D18 -1.18038 -0.00003 0.00000 -0.00656 -0.00656 -1.18694 D19 1.04637 -0.00003 0.00000 -0.00882 -0.00882 1.03755 D20 -1.18570 -0.00010 0.00000 -0.00849 -0.00849 -1.19420 D21 2.98719 -0.00005 0.00000 -0.00679 -0.00679 2.98040 D22 -1.06382 0.00013 0.00000 -0.00632 -0.00631 -1.07014 D23 2.98728 0.00006 0.00000 -0.00599 -0.00598 2.98130 D24 0.87699 0.00012 0.00000 -0.00429 -0.00428 0.87271 D25 2.96848 0.00010 0.00000 0.00375 0.00375 2.97223 D26 -0.00447 0.00005 0.00000 0.00387 0.00387 -0.00061 D27 -0.00392 0.00003 0.00000 0.00318 0.00318 -0.00074 D28 -2.97687 -0.00002 0.00000 0.00330 0.00330 -2.97357 D29 2.95172 0.00000 0.00000 -0.00333 -0.00333 2.94839 D30 -0.60035 -0.00002 0.00000 0.00066 0.00066 -0.59969 D31 1.19653 0.00018 0.00000 -0.00008 -0.00009 1.19644 D32 -0.02057 -0.00006 0.00000 -0.00321 -0.00321 -0.02378 D33 2.71055 -0.00008 0.00000 0.00077 0.00077 2.71133 D34 -1.77576 0.00012 0.00000 0.00003 0.00003 -1.77573 D35 2.74695 0.00002 0.00000 -0.00818 -0.00818 2.73877 D36 -1.52193 0.00000 0.00000 -0.00937 -0.00937 -1.53130 D37 0.58485 -0.00004 0.00000 -0.00967 -0.00966 0.57519 D38 -0.78745 0.00003 0.00000 -0.00360 -0.00360 -0.79105 D39 1.22685 0.00000 0.00000 -0.00479 -0.00479 1.22206 D40 -2.94955 -0.00003 0.00000 -0.00509 -0.00508 -2.95463 D41 1.01883 0.00009 0.00000 -0.00563 -0.00563 1.01321 D42 3.03314 0.00007 0.00000 -0.00683 -0.00682 3.02632 D43 -1.14326 0.00003 0.00000 -0.00712 -0.00711 -1.15037 D44 1.20537 0.00007 0.00000 -0.00853 -0.00852 1.19684 D45 -1.02657 0.00000 0.00000 -0.00805 -0.00804 -1.03461 D46 -2.97185 0.00020 0.00000 -0.00599 -0.00599 -2.97783 D47 -0.90896 -0.00006 0.00000 -0.01068 -0.01069 -0.91965 D48 -3.14090 -0.00013 0.00000 -0.01020 -0.01020 3.13208 D49 1.19700 0.00007 0.00000 -0.00815 -0.00815 1.18886 D50 -2.96925 -0.00018 0.00000 -0.00977 -0.00978 -2.97903 D51 1.08200 -0.00025 0.00000 -0.00929 -0.00930 1.07270 D52 -0.86328 -0.00005 0.00000 -0.00724 -0.00724 -0.87052 D53 -0.01497 0.00006 0.00000 0.01309 0.01309 -0.00188 D54 2.14828 0.00019 0.00000 0.01555 0.01555 2.16383 D55 -2.10528 0.00005 0.00000 0.01483 0.01483 -2.09045 D56 -2.17999 -0.00001 0.00000 0.01257 0.01258 -2.16742 D57 -0.01674 0.00012 0.00000 0.01503 0.01503 -0.00171 D58 2.01289 -0.00003 0.00000 0.01431 0.01431 2.02720 D59 2.07345 0.00002 0.00000 0.01287 0.01287 2.08632 D60 -2.04648 0.00015 0.00000 0.01533 0.01532 -2.03116 D61 -0.01686 0.00000 0.00000 0.01461 0.01461 -0.00225 D62 -0.01159 0.00003 0.00000 0.00985 0.00985 -0.00173 D63 1.78634 -0.00011 0.00000 0.00454 0.00454 1.79087 D64 -1.85877 -0.00021 0.00000 0.00401 0.00401 -1.85477 D65 -1.80381 0.00016 0.00000 0.01108 0.01108 -1.79272 D66 -0.00589 0.00003 0.00000 0.00577 0.00577 -0.00012 D67 2.63219 -0.00008 0.00000 0.00524 0.00524 2.63743 D68 1.84596 0.00017 0.00000 0.00597 0.00597 1.85193 D69 -2.63930 0.00004 0.00000 0.00066 0.00065 -2.63865 D70 -0.00122 -0.00007 0.00000 0.00012 0.00012 -0.00110 D71 -1.19980 -0.00005 0.00000 -0.00414 -0.00415 -1.20395 D72 1.94345 0.00005 0.00000 -0.00284 -0.00285 1.94060 D73 0.46353 -0.00002 0.00000 -0.00603 -0.00604 0.45750 D74 -2.67640 0.00008 0.00000 -0.00473 -0.00474 -2.68114 D75 3.13196 -0.00002 0.00000 -0.00224 -0.00224 3.12973 D76 -0.00797 0.00008 0.00000 -0.00094 -0.00094 -0.00891 D77 1.20508 0.00013 0.00000 0.00137 0.00139 1.20646 D78 -1.93644 0.00011 0.00000 -0.00185 -0.00183 -1.93827 D79 -3.13162 0.00006 0.00000 0.00395 0.00395 -3.12767 D80 0.01004 0.00004 0.00000 0.00073 0.00073 0.01077 D81 -0.46070 0.00003 0.00000 0.00432 0.00432 -0.45638 D82 2.68097 0.00001 0.00000 0.00110 0.00110 2.68207 D83 0.01425 -0.00004 0.00000 0.00140 0.00140 0.01565 D84 -3.12603 0.00004 0.00000 0.00243 0.00243 -3.12361 D85 -0.01502 0.00000 0.00000 -0.00132 -0.00132 -0.01634 D86 3.12663 -0.00001 0.00000 -0.00387 -0.00386 3.12277 Item Value Threshold Converged? Maximum Force 0.001758 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.036964 0.001800 NO RMS Displacement 0.007772 0.001200 NO Predicted change in Energy=-1.794227D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432034 -1.336777 0.186595 2 1 0 -1.288888 -2.425199 0.087725 3 6 0 -2.372775 -0.673035 -0.599943 4 1 0 -2.999784 -1.226128 -1.313955 5 6 0 -2.355678 0.723689 -0.609055 6 1 0 -2.968497 1.282719 -1.330725 7 6 0 -1.399302 1.374332 0.169503 8 1 0 -1.228081 2.457255 0.056399 9 6 0 -0.981574 0.782694 1.471643 10 1 0 0.037877 1.158060 1.760094 11 1 0 -1.692756 1.164878 2.256760 12 6 0 -0.998615 -0.739243 1.480677 13 1 0 0.012841 -1.133589 1.772002 14 1 0 -1.716273 -1.096172 2.271760 15 6 0 0.236028 0.695496 -1.086654 16 1 0 -0.127073 1.338050 -1.892256 17 6 0 0.217740 -0.714592 -1.079148 18 1 0 -0.162166 -1.355887 -1.878003 19 6 0 1.388122 1.119865 -0.245774 20 6 0 1.359625 -1.159603 -0.234805 21 8 0 1.867730 2.194450 0.078189 22 8 0 1.812733 -2.242717 0.098750 23 8 0 2.034400 -0.025730 0.261220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102238 0.000000 3 C 1.394342 2.172045 0.000000 4 H 2.172955 2.515879 1.099484 0.000000 5 C 2.394097 3.396917 1.396858 2.171069 0.000000 6 H 3.394811 4.310655 2.171152 2.509098 1.099486 7 C 2.711361 3.802015 2.394036 3.394788 1.394326 8 H 3.801740 4.882934 3.397032 4.310930 2.172455 9 C 2.519210 3.507171 2.888954 3.983478 2.494183 10 H 3.295565 4.170955 3.838480 4.935739 3.395682 11 H 3.257581 4.213844 3.464261 4.491685 2.974392 12 C 1.489814 2.206133 2.494330 3.471556 2.889424 13 H 2.154638 2.489888 3.395497 4.313653 3.837812 14 H 2.118158 2.592100 2.976025 3.810728 3.466963 15 C 2.921255 3.666508 2.985903 3.770250 2.635496 16 H 3.630323 4.408195 3.279895 3.893830 2.643998 17 C 2.170478 2.560800 2.634793 3.266384 2.985318 18 H 2.423942 2.505397 2.643201 2.896042 3.278164 19 C 3.765012 4.454783 4.181420 5.089049 3.782192 20 C 2.828839 2.953029 3.781651 4.491485 4.182144 21 O 4.834228 5.595131 5.163741 6.109920 4.524669 22 O 3.370009 3.107004 4.524440 5.117569 5.164902 23 O 3.706829 4.102657 4.536937 5.409727 4.537819 6 7 8 9 10 6 H 0.000000 7 C 2.172890 0.000000 8 H 2.516485 1.102194 0.000000 9 C 3.471477 1.490001 2.206318 0.000000 10 H 4.313582 2.154586 2.488601 1.124003 0.000000 11 H 3.809390 2.118166 2.593790 1.126168 1.800504 12 C 3.984062 2.519311 3.506968 1.522059 2.179942 13 H 4.934961 3.294211 4.168614 2.179728 2.291817 14 H 4.495007 3.259348 4.215804 2.170278 2.901793 15 C 3.267014 2.170957 2.560074 2.834614 2.890883 16 H 2.896907 2.422959 2.502418 3.514883 3.660500 17 C 3.768905 2.921911 3.666126 3.191669 3.405947 18 H 3.890661 3.629998 4.406602 4.057719 4.426703 19 C 4.492635 2.829654 2.953716 2.945957 2.418290 20 C 5.089068 3.767754 4.456757 3.487935 3.331397 21 O 5.119120 3.369634 3.107022 3.471786 2.692819 22 O 6.110013 4.837895 5.598043 4.341209 4.180367 23 O 5.410666 3.709299 4.104991 3.348846 2.762985 11 12 13 14 15 11 H 0.000000 12 C 2.170211 0.000000 13 H 2.902930 1.124020 0.000000 14 H 2.261223 1.126163 1.800275 0.000000 15 C 3.888308 3.189672 3.401071 4.277908 0.000000 16 H 4.437981 4.056033 4.422144 5.078388 1.092571 17 C 4.279099 2.834225 2.889049 3.887750 1.410227 18 H 5.078703 3.515768 3.660954 4.438832 2.234495 19 C 3.969447 3.483308 3.322782 4.570128 1.488116 20 C 4.574728 2.946333 2.416978 3.968380 2.330131 21 O 4.299215 4.334682 4.169588 5.337137 2.503233 22 O 5.343891 3.474743 2.696211 4.300049 3.538966 23 O 4.392200 3.345946 2.756178 4.388128 2.360313 16 17 18 19 20 16 H 0.000000 17 C 2.234587 0.000000 18 H 2.694203 1.092592 0.000000 19 C 2.248182 2.330138 3.346179 0.000000 20 C 3.345995 1.488237 2.248215 2.279673 0.000000 21 O 2.931777 3.538987 4.533438 1.220537 3.406731 22 O 4.533083 2.503321 2.931595 3.406751 1.220534 23 O 3.342053 2.360376 3.342230 1.409648 1.409621 21 22 23 21 O 0.000000 22 O 4.437556 0.000000 23 O 2.233938 2.233957 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 -1.368334 -1.356854 0.136587 2 1 0 -1.208272 -2.442714 0.035503 3 6 0 -2.305224 -0.702851 -0.662604 4 1 0 -2.912528 -1.261483 -1.389226 5 6 0 -2.307639 0.694002 -0.665533 6 1 0 -2.916281 1.247606 -1.394879 7 6 0 -1.373484 1.354498 0.131490 8 1 0 -1.215678 2.440205 0.025810 9 6 0 -0.969000 0.762970 1.437854 10 1 0 0.040172 1.151285 1.744723 11 1 0 -1.698341 1.131657 2.212700 12 6 0 -0.964766 -0.759081 1.440177 13 1 0 0.047197 -1.140521 1.746536 14 1 0 -1.690277 -1.129546 2.217759 15 6 0 0.291731 0.704230 -1.100284 16 1 0 -0.067043 1.345219 -1.909064 17 6 0 0.293169 -0.705996 -1.099038 18 1 0 -0.064449 -1.348981 -1.906773 19 6 0 1.423715 1.140938 -0.238666 20 6 0 1.427124 -1.138732 -0.237798 21 8 0 1.882745 2.220680 0.097728 22 8 0 1.889870 -2.216871 0.098633 23 8 0 2.077604 0.002257 0.274113 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2199646 0.8806029 0.6752697 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 470.5336260926 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002124 0.000744 0.001635 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504194574653E-01 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093263 0.000045978 0.000061749 2 1 0.000045873 0.000002155 -0.000008100 3 6 0.000012579 0.000056780 -0.000001336 4 1 0.000003414 -0.000012177 -0.000002869 5 6 0.000056407 0.000010143 -0.000004074 6 1 -0.000011679 -0.000000859 0.000003970 7 6 0.000005564 -0.000179940 0.000174163 8 1 -0.000031776 0.000012412 0.000009265 9 6 -0.000029537 0.000096039 -0.000159461 10 1 0.000009093 -0.000012941 -0.000018390 11 1 0.000007582 0.000004633 -0.000003468 12 6 0.000034669 -0.000014047 -0.000024775 13 1 0.000011140 -0.000015364 -0.000032948 14 1 -0.000017173 0.000010211 -0.000008345 15 6 -0.000038751 -0.000205355 -0.000014818 16 1 0.000002557 -0.000014833 -0.000005549 17 6 0.000095442 0.000194937 -0.000036524 18 1 -0.000013498 0.000008287 0.000020909 19 6 0.000013986 -0.000014032 0.000017865 20 6 -0.000043008 0.000012887 0.000019858 21 8 0.000001359 0.000003876 -0.000000728 22 8 -0.000015208 0.000010697 0.000003716 23 8 -0.000005772 0.000000511 0.000009891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205355 RMS 0.000057084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203317 RMS 0.000028554 Search for a saddle point. Step number 57 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 39 40 43 44 45 46 47 48 49 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05080 0.00028 0.00404 0.00739 0.01014 Eigenvalues --- 0.01181 0.01230 0.01369 0.01771 0.02507 Eigenvalues --- 0.02667 0.02927 0.03199 0.03486 0.03611 Eigenvalues --- 0.03693 0.03896 0.04060 0.04151 0.04253 Eigenvalues --- 0.04469 0.04709 0.05323 0.06121 0.06659 Eigenvalues --- 0.07061 0.07199 0.07630 0.08620 0.09142 Eigenvalues --- 0.09339 0.09778 0.11040 0.12608 0.13210 Eigenvalues --- 0.14364 0.15434 0.17254 0.18445 0.25162 Eigenvalues --- 0.30434 0.31597 0.31678 0.32037 0.32239 Eigenvalues --- 0.32401 0.33192 0.34204 0.35324 0.35620 Eigenvalues --- 0.36248 0.36494 0.37299 0.38679 0.41365 Eigenvalues --- 0.42601 0.43105 0.45669 0.56692 0.61578 Eigenvalues --- 0.72729 1.18923 1.19976 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D73 1 -0.51741 -0.45775 -0.20065 0.16903 0.16304 D65 D74 D33 R18 D30 1 -0.15565 0.14991 -0.14416 0.13955 -0.13664 RFO step: Lambda0=5.283885042D-08 Lambda=-5.44774964D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01475645 RMS(Int)= 0.00008124 Iteration 2 RMS(Cart)= 0.00010708 RMS(Int)= 0.00002154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08293 0.00000 0.00000 0.00014 0.00014 2.08307 R2 2.63493 -0.00002 0.00000 0.00066 0.00067 2.63559 R3 2.81534 -0.00008 0.00000 -0.00051 -0.00052 2.81483 R4 4.10161 -0.00002 0.00000 -0.00579 -0.00579 4.09582 R5 2.07772 0.00001 0.00000 0.00003 0.00003 2.07775 R6 2.63968 -0.00005 0.00000 -0.00083 -0.00080 2.63888 R7 2.07773 0.00000 0.00000 0.00009 0.00009 2.07781 R8 2.63489 -0.00005 0.00000 -0.00003 -0.00002 2.63487 R9 2.08284 0.00001 0.00000 0.00051 0.00051 2.08336 R10 2.81569 -0.00019 0.00000 -0.00313 -0.00314 2.81256 R11 4.10251 0.00001 0.00000 0.00048 0.00047 4.10299 R12 2.12406 0.00000 0.00000 0.00029 0.00029 2.12435 R13 2.12815 -0.00001 0.00000 -0.00008 -0.00008 2.12807 R14 2.87627 -0.00002 0.00000 0.00032 0.00032 2.87659 R15 2.12409 0.00001 0.00000 -0.00014 -0.00014 2.12395 R16 2.12814 0.00000 0.00000 0.00009 0.00009 2.12823 R17 2.06466 -0.00001 0.00000 -0.00022 -0.00022 2.06444 R18 2.66494 -0.00020 0.00000 -0.00143 -0.00146 2.66349 R19 2.81213 0.00002 0.00000 0.00008 0.00008 2.81221 R20 2.06470 -0.00002 0.00000 0.00008 0.00008 2.06478 R21 2.81236 -0.00003 0.00000 0.00023 0.00023 2.81259 R22 2.30648 0.00000 0.00000 -0.00002 -0.00002 2.30646 R23 2.66385 -0.00002 0.00000 0.00001 0.00002 2.66386 R24 2.30647 -0.00001 0.00000 0.00001 0.00001 2.30648 R25 2.66380 -0.00002 0.00000 -0.00010 -0.00009 2.66371 A1 2.10259 0.00000 0.00000 0.00067 0.00069 2.10328 A2 2.02215 -0.00001 0.00000 0.00002 0.00002 2.02217 A3 1.70323 -0.00001 0.00000 -0.00302 -0.00299 1.70023 A4 2.08902 0.00002 0.00000 -0.00106 -0.00108 2.08794 A5 1.61822 0.00003 0.00000 0.00459 0.00457 1.62280 A6 1.74208 -0.00005 0.00000 -0.00074 -0.00076 1.74132 A7 2.10786 0.00000 0.00000 -0.00035 -0.00033 2.10753 A8 2.06168 -0.00002 0.00000 -0.00112 -0.00114 2.06053 A9 2.10104 0.00002 0.00000 0.00153 0.00154 2.10258 A10 2.10117 0.00000 0.00000 0.00040 0.00041 2.10159 A11 2.06161 -0.00001 0.00000 -0.00042 -0.00044 2.06117 A12 2.10778 0.00001 0.00000 0.00014 0.00015 2.10792 A13 2.10335 -0.00003 0.00000 -0.00199 -0.00198 2.10137 A14 2.08861 0.00005 0.00000 0.00389 0.00388 2.09249 A15 1.61849 0.00002 0.00000 -0.00279 -0.00281 1.61568 A16 2.02223 -0.00002 0.00000 -0.00119 -0.00119 2.02104 A17 1.70200 0.00002 0.00000 0.00176 0.00179 1.70379 A18 1.74195 -0.00004 0.00000 -0.00071 -0.00073 1.74122 A19 1.92404 -0.00001 0.00000 0.00010 0.00011 1.92416 A20 1.87283 0.00000 0.00000 0.00163 0.00165 1.87448 A21 1.98132 0.00000 0.00000 -0.00005 -0.00011 1.98121 A22 1.85513 0.00001 0.00000 -0.00072 -0.00073 1.85441 A23 1.92044 0.00000 0.00000 -0.00093 -0.00092 1.91951 A24 1.90512 -0.00001 0.00000 -0.00001 0.00002 1.90514 A25 1.98138 -0.00001 0.00000 -0.00109 -0.00115 1.98024 A26 1.92432 -0.00002 0.00000 -0.00042 -0.00040 1.92392 A27 1.87303 0.00001 0.00000 -0.00074 -0.00073 1.87231 A28 1.92013 0.00002 0.00000 0.00133 0.00133 1.92146 A29 1.90522 -0.00001 0.00000 -0.00064 -0.00061 1.90461 A30 1.85478 0.00001 0.00000 0.00169 0.00168 1.85646 A31 1.56320 0.00002 0.00000 0.00540 0.00544 1.56864 A32 1.87529 0.00001 0.00000 -0.00277 -0.00286 1.87243 A33 1.73864 -0.00004 0.00000 -0.00703 -0.00699 1.73165 A34 2.19897 -0.00002 0.00000 -0.00029 -0.00028 2.19869 A35 2.10160 0.00000 0.00000 0.00140 0.00140 2.10300 A36 1.86730 0.00001 0.00000 0.00065 0.00063 1.86793 A37 1.87506 0.00000 0.00000 0.00252 0.00243 1.87749 A38 1.56463 0.00000 0.00000 -0.00211 -0.00207 1.56256 A39 1.73821 -0.00004 0.00000 0.00328 0.00332 1.74152 A40 2.19877 -0.00001 0.00000 -0.00048 -0.00047 2.19830 A41 1.86718 0.00002 0.00000 -0.00032 -0.00032 1.86686 A42 2.10145 0.00000 0.00000 -0.00088 -0.00088 2.10057 A43 2.35361 0.00000 0.00000 0.00009 0.00009 2.35370 A44 1.90331 -0.00001 0.00000 -0.00034 -0.00035 1.90297 A45 2.02627 0.00000 0.00000 0.00025 0.00026 2.02652 A46 2.35356 -0.00001 0.00000 -0.00018 -0.00018 2.35338 A47 1.90329 0.00001 0.00000 0.00027 0.00025 1.90355 A48 2.02633 0.00000 0.00000 -0.00008 -0.00008 2.02625 A49 1.88355 -0.00004 0.00000 -0.00026 -0.00027 1.88329 D1 0.02268 0.00001 0.00000 0.00189 0.00189 0.02457 D2 -2.94960 0.00001 0.00000 0.00132 0.00132 -2.94827 D3 -2.71121 -0.00003 0.00000 0.00293 0.00291 -2.70829 D4 0.59970 -0.00002 0.00000 0.00235 0.00235 0.60205 D5 1.77579 0.00002 0.00000 0.00125 0.00127 1.77706 D6 -1.19649 0.00002 0.00000 0.00068 0.00071 -1.19578 D7 2.95864 -0.00002 0.00000 -0.01458 -0.01460 2.94404 D8 0.79521 -0.00002 0.00000 -0.01520 -0.01520 0.78001 D9 -1.21775 -0.00003 0.00000 -0.01657 -0.01657 -1.23432 D10 -0.57250 0.00002 0.00000 -0.01541 -0.01541 -0.58792 D11 -2.73594 0.00001 0.00000 -0.01603 -0.01601 -2.75195 D12 1.53429 0.00000 0.00000 -0.01739 -0.01739 1.51690 D13 1.15293 0.00002 0.00000 -0.01072 -0.01076 1.14217 D14 -1.01051 0.00002 0.00000 -0.01134 -0.01136 -1.02187 D15 -3.02346 0.00001 0.00000 -0.01270 -0.01273 -3.03619 D16 -3.12979 0.00000 0.00000 -0.01687 -0.01688 3.13652 D17 0.92165 0.00001 0.00000 -0.01613 -0.01613 0.90551 D18 -1.18694 0.00001 0.00000 -0.01513 -0.01514 -1.20208 D19 1.03755 -0.00001 0.00000 -0.01799 -0.01801 1.01954 D20 -1.19420 0.00000 0.00000 -0.01725 -0.01726 -1.21146 D21 2.98040 0.00000 0.00000 -0.01626 -0.01627 2.96413 D22 -1.07014 -0.00002 0.00000 -0.01784 -0.01783 -1.08797 D23 2.98130 -0.00001 0.00000 -0.01709 -0.01709 2.96421 D24 0.87271 -0.00001 0.00000 -0.01610 -0.01609 0.85662 D25 2.97223 0.00000 0.00000 0.00450 0.00449 2.97672 D26 -0.00061 0.00000 0.00000 0.00369 0.00369 0.00308 D27 -0.00074 0.00000 0.00000 0.00412 0.00412 0.00338 D28 -2.97357 0.00000 0.00000 0.00331 0.00332 -2.97026 D29 2.94839 0.00001 0.00000 0.00041 0.00040 2.94878 D30 -0.59969 0.00001 0.00000 0.00214 0.00215 -0.59754 D31 1.19644 -0.00002 0.00000 0.00036 0.00031 1.19676 D32 -0.02378 0.00000 0.00000 -0.00044 -0.00044 -0.02422 D33 2.71133 0.00001 0.00000 0.00130 0.00132 2.71264 D34 -1.77573 -0.00002 0.00000 -0.00049 -0.00052 -1.77625 D35 2.73877 -0.00001 0.00000 -0.01619 -0.01621 2.72256 D36 -1.53130 -0.00001 0.00000 -0.01608 -0.01610 -1.54740 D37 0.57519 -0.00001 0.00000 -0.01500 -0.01500 0.56019 D38 -0.79105 -0.00001 0.00000 -0.01478 -0.01479 -0.80584 D39 1.22206 -0.00001 0.00000 -0.01468 -0.01467 1.20739 D40 -2.95463 -0.00001 0.00000 -0.01359 -0.01358 -2.96821 D41 1.01321 -0.00002 0.00000 -0.01350 -0.01348 0.99973 D42 3.02632 -0.00001 0.00000 -0.01339 -0.01336 3.01296 D43 -1.15037 -0.00002 0.00000 -0.01231 -0.01227 -1.16264 D44 1.19684 -0.00003 0.00000 -0.01787 -0.01785 1.17899 D45 -1.03461 -0.00002 0.00000 -0.01902 -0.01901 -1.05362 D46 -2.97783 -0.00002 0.00000 -0.01605 -0.01605 -2.99388 D47 -0.91965 0.00000 0.00000 -0.01557 -0.01557 -0.93522 D48 3.13208 0.00001 0.00000 -0.01673 -0.01672 3.11536 D49 1.18886 0.00000 0.00000 -0.01375 -0.01376 1.17510 D50 -2.97903 0.00002 0.00000 -0.01462 -0.01462 -2.99365 D51 1.07270 0.00003 0.00000 -0.01578 -0.01578 1.05693 D52 -0.87052 0.00002 0.00000 -0.01280 -0.01282 -0.88334 D53 -0.00188 0.00000 0.00000 0.02041 0.02040 0.01852 D54 2.16383 -0.00002 0.00000 0.02008 0.02006 2.18389 D55 -2.09045 0.00001 0.00000 0.02250 0.02249 -2.06795 D56 -2.16742 0.00001 0.00000 0.02104 0.02105 -2.14637 D57 -0.00171 -0.00001 0.00000 0.02071 0.02071 0.01900 D58 2.02720 0.00001 0.00000 0.02313 0.02314 2.05034 D59 2.08632 0.00000 0.00000 0.02244 0.02244 2.10875 D60 -2.03116 -0.00002 0.00000 0.02211 0.02210 -2.00906 D61 -0.00225 0.00001 0.00000 0.02453 0.02453 0.02228 D62 -0.00173 0.00001 0.00000 0.02133 0.02132 0.01959 D63 1.79087 0.00001 0.00000 0.02035 0.02033 1.81120 D64 -1.85477 0.00005 0.00000 0.01674 0.01673 -1.83804 D65 -1.79272 -0.00001 0.00000 0.01655 0.01657 -1.77615 D66 -0.00012 -0.00001 0.00000 0.01557 0.01557 0.01546 D67 2.63743 0.00002 0.00000 0.01196 0.01197 2.64940 D68 1.85193 -0.00002 0.00000 0.01255 0.01256 1.86449 D69 -2.63865 -0.00002 0.00000 0.01157 0.01156 -2.62708 D70 -0.00110 0.00002 0.00000 0.00796 0.00796 0.00686 D71 -1.20395 0.00000 0.00000 -0.01185 -0.01191 -1.21586 D72 1.94060 -0.00001 0.00000 -0.01283 -0.01290 1.92770 D73 0.45750 0.00000 0.00000 -0.00941 -0.00941 0.44809 D74 -2.68114 -0.00001 0.00000 -0.01039 -0.01040 -2.69154 D75 3.12973 0.00000 0.00000 -0.00625 -0.00623 3.12350 D76 -0.00891 -0.00001 0.00000 -0.00723 -0.00722 -0.01613 D77 1.20646 -0.00001 0.00000 -0.01094 -0.01089 1.19558 D78 -1.93827 -0.00001 0.00000 -0.01017 -0.01010 -1.94838 D79 -3.12767 -0.00002 0.00000 -0.00700 -0.00702 -3.13470 D80 0.01077 -0.00001 0.00000 -0.00623 -0.00624 0.00453 D81 -0.45638 0.00001 0.00000 -0.01024 -0.01025 -0.46663 D82 2.68207 0.00001 0.00000 -0.00947 -0.00947 2.67260 D83 0.01565 0.00001 0.00000 0.00330 0.00328 0.01893 D84 -3.12361 0.00000 0.00000 0.00253 0.00249 -3.12111 D85 -0.01634 0.00000 0.00000 0.00168 0.00170 -0.01464 D86 3.12277 0.00001 0.00000 0.00229 0.00232 3.12508 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.067314 0.001800 NO RMS Displacement 0.014757 0.001200 NO Predicted change in Energy=-2.766938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.435960 -1.338351 0.179381 2 1 0 -1.292973 -2.426278 0.074184 3 6 0 -2.374995 -0.668541 -0.604676 4 1 0 -3.002252 -1.217012 -1.322053 5 6 0 -2.354488 0.727741 -0.604866 6 1 0 -2.968186 1.293316 -1.320735 7 6 0 -1.394347 1.370476 0.175604 8 1 0 -1.222132 2.454079 0.068021 9 6 0 -0.969827 0.772616 1.470790 10 1 0 0.058265 1.133488 1.747426 11 1 0 -1.665313 1.162881 2.265870 12 6 0 -1.006412 -0.749152 1.478252 13 1 0 -0.003213 -1.158021 1.777711 14 1 0 -1.737406 -1.096849 2.261258 15 6 0 0.232047 0.693106 -1.093315 16 1 0 -0.139019 1.326024 -1.902750 17 6 0 0.220393 -0.716148 -1.072431 18 1 0 -0.149038 -1.366505 -1.868928 19 6 0 1.383734 1.131713 -0.259136 20 6 0 1.359625 -1.147192 -0.217115 21 8 0 1.861708 2.211680 0.048919 22 8 0 1.812382 -2.224773 0.134371 23 8 0 2.031009 -0.005485 0.265217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102314 0.000000 3 C 1.394696 2.172846 0.000000 4 H 2.173084 2.516632 1.099500 0.000000 5 C 2.393214 3.396433 1.396433 2.171640 0.000000 6 H 3.394663 4.311325 2.171060 2.510560 1.099531 7 C 2.709149 3.799461 2.393345 3.394617 1.394314 8 H 3.800085 4.880875 3.395935 4.310225 2.171462 9 C 2.518174 3.505404 2.891192 3.986143 2.495525 10 H 3.286558 4.159029 3.834117 4.930853 3.394008 11 H 3.265302 4.221870 3.478188 4.508268 2.984197 12 C 1.489541 2.205963 2.493613 3.470443 2.887542 13 H 2.154053 2.484746 3.397162 4.313496 3.842040 14 H 2.117406 2.597729 2.967077 3.801893 3.453200 15 C 2.920414 3.663235 2.981530 3.763185 2.632479 16 H 3.621632 4.395412 3.265406 3.873286 2.636427 17 C 2.167412 2.555298 2.637632 3.270874 2.988887 18 H 2.419201 2.491464 2.653370 2.908995 3.293589 19 C 3.774148 4.464881 4.181909 5.087551 3.775847 20 C 2.830026 2.959255 3.785062 4.500192 4.178559 21 O 4.847098 5.609216 5.164544 6.106848 4.517280 22 O 3.367417 3.112468 4.527933 5.130053 5.160098 23 O 3.715343 4.116502 4.539739 5.414881 4.530700 6 7 8 9 10 6 H 0.000000 7 C 2.173006 0.000000 8 H 2.514899 1.102464 0.000000 9 C 3.472345 1.488341 2.204254 0.000000 10 H 4.312606 2.153340 2.490739 1.124158 0.000000 11 H 3.818144 2.117954 2.587304 1.126126 1.800103 12 C 3.981779 2.517977 3.506561 1.522226 2.179524 13 H 4.939685 3.300803 4.178046 2.180804 2.292534 14 H 4.478659 3.248898 4.205341 2.170005 2.909100 15 C 3.263965 2.171208 2.562101 2.832924 2.879922 16 H 2.888598 2.428452 2.515865 3.518135 3.660571 17 C 3.777121 2.918728 3.664948 3.178209 3.376246 18 H 3.914430 3.636202 4.415898 4.050093 4.401245 19 C 4.482445 2.822010 2.940445 2.942931 2.404820 20 C 5.089598 3.751965 4.440261 3.458472 3.279399 21 O 5.103648 3.365348 3.093411 3.479973 2.701820 22 O 6.111311 4.817741 5.577126 4.302447 4.117863 23 O 5.403154 3.692474 4.083046 3.326239 2.717705 11 12 13 14 15 11 H 0.000000 12 C 2.170337 0.000000 13 H 2.896112 1.123948 0.000000 14 H 2.260885 1.126209 1.801385 0.000000 15 C 3.886488 3.197943 3.424151 4.282038 0.000000 16 H 4.442249 4.060775 4.442377 5.075837 1.092456 17 C 4.269764 2.830569 2.892846 3.884764 1.409457 18 H 5.078724 3.509961 3.655504 4.433291 2.233561 19 C 3.958953 3.502708 3.363815 4.589160 1.488158 20 C 4.544436 2.937828 2.415941 3.966922 2.329346 21 O 4.295897 4.362984 4.221557 5.366045 2.503310 22 O 5.302250 3.453849 2.671125 4.289156 3.538176 23 O 4.362395 3.354164 2.784607 4.401842 2.360064 16 17 18 19 20 16 H 0.000000 17 C 2.233624 0.000000 18 H 2.692760 1.092635 0.000000 19 C 2.249000 2.330108 3.343937 0.000000 20 C 3.347252 1.488359 2.247810 2.279421 0.000000 21 O 2.931946 3.538859 4.530413 1.220527 3.406595 22 O 4.534974 2.503347 2.932064 3.406551 1.220538 23 O 3.343952 2.360651 3.340592 1.409656 1.409573 21 22 23 21 O 0.000000 22 O 4.437551 0.000000 23 O 2.234115 2.233866 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 -1.390802 -1.344528 0.108494 2 1 0 -1.246890 -2.430142 -0.017319 3 6 0 -2.317717 -0.657636 -0.675205 4 1 0 -2.934573 -1.190426 -1.413123 5 6 0 -2.296412 0.738327 -0.645866 6 1 0 -2.899098 1.319294 -1.358759 7 6 0 -1.347591 1.363747 0.162031 8 1 0 -1.173180 2.449211 0.079716 9 6 0 -0.942677 0.738550 1.450570 10 1 0 0.081404 1.092650 1.749908 11 1 0 -1.649661 1.112709 2.243248 12 6 0 -0.980237 -0.783008 1.425637 13 1 0 0.018175 -1.198937 1.731310 14 1 0 -1.722967 -1.146366 2.190273 15 6 0 0.297065 0.711638 -1.096540 16 1 0 -0.061588 1.361677 -1.897962 17 6 0 0.284298 -0.697734 -1.105332 18 1 0 -0.073645 -1.330960 -1.920655 19 6 0 1.436498 1.131684 -0.236384 20 6 0 1.410467 -1.147580 -0.242432 21 8 0 1.910465 2.204548 0.101258 22 8 0 1.857344 -2.232677 0.093095 23 8 0 2.075272 -0.016805 0.273588 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206274 0.8821037 0.6761604 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 470.6907660735 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.006228 -0.000648 0.006148 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504010923726E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139115 -0.000257067 -0.000214384 2 1 -0.000157702 0.000007408 0.000053648 3 6 0.000079463 -0.000308770 -0.000016396 4 1 -0.000012875 0.000078934 0.000020264 5 6 -0.000298952 -0.000059637 -0.000008524 6 1 0.000044824 0.000005796 0.000008710 7 6 -0.000024701 0.000946548 -0.000968770 8 1 0.000037002 -0.000008890 -0.000062612 9 6 0.000253385 -0.000550502 0.000889308 10 1 -0.000054881 0.000060850 0.000140934 11 1 -0.000062920 -0.000009585 -0.000002440 12 6 -0.000156591 0.000095209 0.000125348 13 1 -0.000038370 0.000091975 0.000115008 14 1 0.000106593 -0.000059143 0.000062988 15 6 0.000014791 0.000902095 0.000188672 16 1 0.000092846 0.000086831 -0.000031811 17 6 -0.000118629 -0.000838270 -0.000053339 18 1 -0.000071611 -0.000033519 -0.000028337 19 6 -0.000083310 0.000045232 -0.000037148 20 6 0.000190023 -0.000134456 -0.000104596 21 8 0.000001422 -0.000007970 -0.000005319 22 8 0.000068815 -0.000047421 -0.000022042 23 8 0.000052261 -0.000005650 -0.000049163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000968770 RMS 0.000273602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001074294 RMS 0.000143054 Search for a saddle point. Step number 58 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 39 40 42 43 44 45 46 47 48 49 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05349 0.00034 0.00232 0.00729 0.00917 Eigenvalues --- 0.01073 0.01182 0.01353 0.01733 0.02512 Eigenvalues --- 0.02692 0.02925 0.03220 0.03503 0.03612 Eigenvalues --- 0.03693 0.03899 0.04062 0.04169 0.04257 Eigenvalues --- 0.04472 0.04711 0.05442 0.06127 0.06677 Eigenvalues --- 0.07097 0.07212 0.07637 0.08692 0.09141 Eigenvalues --- 0.09417 0.09803 0.11113 0.12606 0.13232 Eigenvalues --- 0.14366 0.15433 0.17256 0.18437 0.25331 Eigenvalues --- 0.30591 0.31602 0.31734 0.32044 0.32239 Eigenvalues --- 0.32401 0.33239 0.34216 0.35350 0.35628 Eigenvalues --- 0.36337 0.36649 0.37498 0.38737 0.41384 Eigenvalues --- 0.42634 0.43144 0.45692 0.56736 0.61724 Eigenvalues --- 0.72837 1.18923 1.19980 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D73 1 0.53869 0.45141 0.18938 -0.17929 -0.15044 R18 D65 D74 D33 D30 1 -0.14473 0.14181 -0.13945 0.13754 0.13132 RFO step: Lambda0=5.400933611D-07 Lambda=-3.77935924D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01324345 RMS(Int)= 0.00006619 Iteration 2 RMS(Cart)= 0.00008684 RMS(Int)= 0.00001747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08307 -0.00003 0.00000 -0.00013 -0.00013 2.08294 R2 2.63559 0.00005 0.00000 -0.00063 -0.00062 2.63497 R3 2.81483 0.00040 0.00000 0.00039 0.00039 2.81521 R4 4.09582 0.00018 0.00000 0.00578 0.00578 4.10160 R5 2.07775 -0.00005 0.00000 -0.00002 -0.00002 2.07774 R6 2.63888 0.00027 0.00000 0.00061 0.00063 2.63951 R7 2.07781 -0.00003 0.00000 -0.00008 -0.00008 2.07773 R8 2.63487 0.00024 0.00000 0.00012 0.00013 2.63500 R9 2.08336 0.00000 0.00000 -0.00040 -0.00040 2.08296 R10 2.81256 0.00107 0.00000 0.00260 0.00260 2.81516 R11 4.10299 0.00003 0.00000 -0.00190 -0.00190 4.10109 R12 2.12435 0.00000 0.00000 -0.00026 -0.00026 2.12409 R13 2.12807 0.00003 0.00000 0.00008 0.00008 2.12815 R14 2.87659 0.00007 0.00000 -0.00027 -0.00027 2.87632 R15 2.12395 -0.00004 0.00000 0.00013 0.00013 2.12409 R16 2.12823 -0.00001 0.00000 -0.00008 -0.00008 2.12815 R17 2.06444 0.00004 0.00000 0.00022 0.00022 2.06467 R18 2.66349 0.00093 0.00000 0.00122 0.00120 2.66469 R19 2.81221 -0.00009 0.00000 0.00009 0.00009 2.81230 R20 2.06478 0.00006 0.00000 -0.00012 -0.00012 2.06466 R21 2.81259 0.00012 0.00000 -0.00033 -0.00033 2.81226 R22 2.30646 -0.00001 0.00000 0.00002 0.00002 2.30648 R23 2.66386 0.00013 0.00000 -0.00007 -0.00007 2.66380 R24 2.30648 0.00006 0.00000 0.00000 0.00000 2.30648 R25 2.66371 0.00010 0.00000 0.00012 0.00012 2.66383 A1 2.10328 0.00000 0.00000 -0.00044 -0.00043 2.10285 A2 2.02217 0.00002 0.00000 -0.00009 -0.00009 2.02209 A3 1.70023 0.00001 0.00000 0.00238 0.00240 1.70264 A4 2.08794 -0.00006 0.00000 0.00117 0.00116 2.08910 A5 1.62280 -0.00015 0.00000 -0.00418 -0.00419 1.61861 A6 1.74132 0.00025 0.00000 0.00028 0.00027 1.74158 A7 2.10753 0.00001 0.00000 0.00024 0.00025 2.10778 A8 2.06053 0.00013 0.00000 0.00101 0.00100 2.06153 A9 2.10258 -0.00013 0.00000 -0.00130 -0.00129 2.10129 A10 2.10159 0.00002 0.00000 -0.00031 -0.00030 2.10129 A11 2.06117 0.00002 0.00000 0.00033 0.00032 2.06148 A12 2.10792 -0.00004 0.00000 -0.00010 -0.00010 2.10783 A13 2.10137 0.00011 0.00000 0.00150 0.00151 2.10288 A14 2.09249 -0.00023 0.00000 -0.00345 -0.00346 2.08903 A15 1.61568 -0.00009 0.00000 0.00282 0.00281 1.61849 A16 2.02104 0.00009 0.00000 0.00103 0.00104 2.02208 A17 1.70379 -0.00004 0.00000 -0.00142 -0.00140 1.70238 A18 1.74122 0.00018 0.00000 0.00086 0.00085 1.74207 A19 1.92416 0.00006 0.00000 0.00000 0.00001 1.92417 A20 1.87448 -0.00001 0.00000 -0.00153 -0.00151 1.87297 A21 1.98121 -0.00004 0.00000 0.00011 0.00005 1.98126 A22 1.85441 -0.00003 0.00000 0.00068 0.00067 1.85508 A23 1.91951 -0.00001 0.00000 0.00079 0.00080 1.92031 A24 1.90514 0.00003 0.00000 -0.00006 -0.00004 1.90509 A25 1.98024 0.00008 0.00000 0.00106 0.00101 1.98125 A26 1.92392 0.00010 0.00000 0.00020 0.00022 1.92414 A27 1.87231 -0.00004 0.00000 0.00071 0.00072 1.87302 A28 1.92146 -0.00013 0.00000 -0.00113 -0.00112 1.92034 A29 1.90461 0.00002 0.00000 0.00049 0.00051 1.90512 A30 1.85646 -0.00004 0.00000 -0.00143 -0.00144 1.85501 A31 1.56864 -0.00010 0.00000 -0.00435 -0.00432 1.56432 A32 1.87243 -0.00001 0.00000 0.00279 0.00272 1.87515 A33 1.73165 0.00019 0.00000 0.00621 0.00624 1.73789 A34 2.19869 0.00008 0.00000 0.00004 0.00004 2.19873 A35 2.10300 -0.00002 0.00000 -0.00132 -0.00132 2.10169 A36 1.86793 -0.00009 0.00000 -0.00066 -0.00067 1.86727 A37 1.87749 -0.00005 0.00000 -0.00223 -0.00230 1.87519 A38 1.56256 -0.00003 0.00000 0.00150 0.00153 1.56409 A39 1.74152 0.00019 0.00000 -0.00319 -0.00316 1.73836 A40 2.19830 0.00005 0.00000 0.00049 0.00049 2.19879 A41 1.86686 -0.00008 0.00000 0.00040 0.00041 1.86726 A42 2.10057 -0.00002 0.00000 0.00094 0.00093 2.10150 A43 2.35370 -0.00001 0.00000 -0.00014 -0.00014 2.35356 A44 1.90297 0.00003 0.00000 0.00034 0.00033 1.90329 A45 2.02652 -0.00002 0.00000 -0.00019 -0.00019 2.02633 A46 2.35338 0.00005 0.00000 0.00020 0.00020 2.35359 A47 1.90355 -0.00006 0.00000 -0.00023 -0.00024 1.90330 A48 2.02625 0.00001 0.00000 0.00003 0.00004 2.02629 A49 1.88329 0.00019 0.00000 0.00022 0.00022 1.88350 D1 0.02457 0.00000 0.00000 -0.00112 -0.00112 0.02345 D2 -2.94827 -0.00002 0.00000 -0.00066 -0.00065 -2.94893 D3 -2.70829 0.00011 0.00000 -0.00289 -0.00290 -2.71119 D4 0.60205 0.00009 0.00000 -0.00243 -0.00243 0.59962 D5 1.77706 -0.00008 0.00000 -0.00094 -0.00092 1.77613 D6 -1.19578 -0.00010 0.00000 -0.00048 -0.00046 -1.19624 D7 2.94404 0.00006 0.00000 0.01270 0.01268 2.95673 D8 0.78001 0.00009 0.00000 0.01325 0.01325 0.79326 D9 -1.23432 0.00012 0.00000 0.01445 0.01445 -1.21987 D10 -0.58792 -0.00005 0.00000 0.01429 0.01429 -0.57363 D11 -2.75195 -0.00002 0.00000 0.01484 0.01485 -2.73710 D12 1.51690 0.00001 0.00000 0.01605 0.01605 1.53296 D13 1.14217 -0.00009 0.00000 0.00984 0.00981 1.15198 D14 -1.02187 -0.00006 0.00000 0.01039 0.01037 -1.01149 D15 -3.03619 -0.00004 0.00000 0.01159 0.01157 -3.02462 D16 3.13652 0.00002 0.00000 0.01525 0.01524 -3.13143 D17 0.90551 -0.00002 0.00000 0.01465 0.01465 0.92017 D18 -1.20208 -0.00001 0.00000 0.01370 0.01370 -1.18838 D19 1.01954 0.00005 0.00000 0.01614 0.01612 1.03566 D20 -1.21146 0.00001 0.00000 0.01554 0.01553 -1.19593 D21 2.96413 0.00002 0.00000 0.01459 0.01458 2.97871 D22 -1.08797 0.00010 0.00000 0.01585 0.01585 -1.07212 D23 2.96421 0.00007 0.00000 0.01526 0.01526 2.97947 D24 0.85662 0.00007 0.00000 0.01430 0.01431 0.87092 D25 2.97672 0.00002 0.00000 -0.00361 -0.00362 2.97310 D26 0.00308 0.00003 0.00000 -0.00308 -0.00307 0.00001 D27 0.00338 -0.00001 0.00000 -0.00331 -0.00331 0.00007 D28 -2.97026 0.00000 0.00000 -0.00277 -0.00277 -2.97302 D29 2.94878 -0.00001 0.00000 0.00010 0.00009 2.94888 D30 -0.59754 -0.00004 0.00000 -0.00226 -0.00225 -0.59979 D31 1.19676 0.00007 0.00000 -0.00017 -0.00020 1.19655 D32 -0.02422 0.00000 0.00000 0.00066 0.00066 -0.02356 D33 2.71264 -0.00003 0.00000 -0.00170 -0.00168 2.71096 D34 -1.77625 0.00008 0.00000 0.00039 0.00037 -1.77588 D35 2.72256 0.00005 0.00000 0.01506 0.01504 2.73760 D36 -1.54740 0.00003 0.00000 0.01501 0.01500 -1.53240 D37 0.56019 0.00004 0.00000 0.01394 0.01394 0.57413 D38 -0.80584 0.00002 0.00000 0.01297 0.01297 -0.79287 D39 1.20739 0.00001 0.00000 0.01293 0.01293 1.22032 D40 -2.96821 0.00002 0.00000 0.01186 0.01187 -2.95634 D41 0.99973 0.00011 0.00000 0.01210 0.01212 1.01185 D42 3.01296 0.00009 0.00000 0.01206 0.01208 3.02504 D43 -1.16264 0.00010 0.00000 0.01099 0.01102 -1.15162 D44 1.17899 0.00014 0.00000 0.01596 0.01596 1.19495 D45 -1.05362 0.00010 0.00000 0.01696 0.01697 -1.03665 D46 -2.99388 0.00012 0.00000 0.01439 0.01439 -2.97949 D47 -0.93522 0.00005 0.00000 0.01410 0.01410 -0.92112 D48 3.11536 0.00001 0.00000 0.01510 0.01511 3.13047 D49 1.17510 0.00003 0.00000 0.01253 0.01253 1.18763 D50 -2.99365 -0.00008 0.00000 0.01319 0.01319 -2.98047 D51 1.05693 -0.00012 0.00000 0.01419 0.01419 1.07112 D52 -0.88334 -0.00010 0.00000 0.01162 0.01161 -0.87173 D53 0.01852 -0.00002 0.00000 -0.01883 -0.01883 -0.00031 D54 2.18389 0.00007 0.00000 -0.01866 -0.01867 2.16522 D55 -2.06795 -0.00005 0.00000 -0.02075 -0.02075 -2.08871 D56 -2.14637 -0.00007 0.00000 -0.01951 -0.01950 -2.16587 D57 0.01900 0.00003 0.00000 -0.01934 -0.01934 -0.00034 D58 2.05034 -0.00009 0.00000 -0.02143 -0.02143 2.02891 D59 2.10875 -0.00004 0.00000 -0.02074 -0.02074 2.08801 D60 -2.00906 0.00005 0.00000 -0.02057 -0.02058 -2.02964 D61 0.02228 -0.00006 0.00000 -0.02266 -0.02266 -0.00039 D62 0.01959 -0.00007 0.00000 -0.01904 -0.01904 0.00055 D63 1.81120 -0.00013 0.00000 -0.01862 -0.01864 1.79255 D64 -1.83804 -0.00024 0.00000 -0.01470 -0.01471 -1.85276 D65 -1.77615 0.00003 0.00000 -0.01555 -0.01554 -1.79169 D66 0.01546 -0.00002 0.00000 -0.01514 -0.01514 0.00032 D67 2.64940 -0.00013 0.00000 -0.01121 -0.01121 2.63819 D68 1.86449 0.00010 0.00000 -0.01120 -0.01119 1.85330 D69 -2.62708 0.00005 0.00000 -0.01078 -0.01079 -2.63788 D70 0.00686 -0.00006 0.00000 -0.00686 -0.00686 0.00000 D71 -1.21586 0.00002 0.00000 0.01074 0.01070 -1.20516 D72 1.92770 0.00010 0.00000 0.01159 0.01154 1.93924 D73 0.44809 0.00001 0.00000 0.00908 0.00908 0.45717 D74 -2.69154 0.00009 0.00000 0.00993 0.00992 -2.68162 D75 3.12350 -0.00002 0.00000 0.00546 0.00548 3.12898 D76 -0.01613 0.00006 0.00000 0.00631 0.00632 -0.00981 D77 1.19558 0.00005 0.00000 0.00943 0.00947 1.20505 D78 -1.94838 0.00004 0.00000 0.00885 0.00891 -1.93947 D79 -3.13470 0.00005 0.00000 0.00586 0.00584 -3.12886 D80 0.00453 0.00004 0.00000 0.00528 0.00528 0.00981 D81 -0.46663 -0.00002 0.00000 0.00938 0.00937 -0.45726 D82 2.67260 -0.00003 0.00000 0.00880 0.00880 2.68140 D83 0.01893 -0.00003 0.00000 -0.00297 -0.00299 0.01594 D84 -3.12111 0.00003 0.00000 -0.00230 -0.00233 -3.12344 D85 -0.01464 -0.00001 0.00000 -0.00131 -0.00130 -0.01594 D86 3.12508 -0.00002 0.00000 -0.00177 -0.00175 3.12334 Item Value Threshold Converged? Maximum Force 0.001074 0.000450 NO RMS Force 0.000143 0.000300 YES Maximum Displacement 0.059491 0.001800 NO RMS Displacement 0.013243 0.001200 NO Predicted change in Energy=-1.888955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432712 -1.336999 0.185911 2 1 0 -1.289218 -2.425313 0.086260 3 6 0 -2.373159 -0.672576 -0.600448 4 1 0 -3.000240 -1.225222 -1.314752 5 6 0 -2.355502 0.724055 -0.608711 6 1 0 -2.968571 1.283887 -1.329552 7 6 0 -1.398404 1.373707 0.169891 8 1 0 -1.227367 2.456785 0.057411 9 6 0 -0.980158 0.781616 1.471335 10 1 0 0.040136 1.155493 1.758793 11 1 0 -1.689924 1.164646 2.257320 12 6 0 -0.999189 -0.740320 1.480275 13 1 0 0.011568 -1.136224 1.771906 14 1 0 -1.717886 -1.096255 2.270869 15 6 0 0.235418 0.695360 -1.087186 16 1 0 -0.128079 1.336774 -1.893521 17 6 0 0.218023 -0.714599 -1.078459 18 1 0 -0.161038 -1.356841 -1.876929 19 6 0 1.387519 1.121161 -0.246886 20 6 0 1.359386 -1.158247 -0.232791 21 8 0 1.866892 2.196321 0.075507 22 8 0 1.812234 -2.240815 0.102890 23 8 0 2.033871 -0.023580 0.261864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102247 0.000000 3 C 1.394367 2.172230 0.000000 4 H 2.172930 2.516077 1.099490 0.000000 5 C 2.393932 3.396832 1.396767 2.171143 0.000000 6 H 3.394780 4.310790 2.171141 2.509353 1.099489 7 C 2.710970 3.801509 2.393917 3.394772 1.394384 8 H 3.801509 4.882575 3.396839 4.310810 2.172271 9 C 2.519057 3.506900 2.889188 3.983768 2.494290 10 H 3.294808 4.169739 3.838208 4.935420 3.395629 11 H 3.258086 4.214484 3.465405 4.493117 2.975106 12 C 1.489747 2.206037 2.494351 3.471528 2.889264 13 H 2.154446 2.489016 3.395579 4.313509 3.838099 14 H 2.118096 2.592811 2.975458 3.810215 3.465844 15 C 2.921287 3.666072 2.985437 3.769602 2.634887 16 H 3.629761 4.406935 3.278705 3.892057 2.643402 17 C 2.170471 2.560252 2.635239 3.267076 2.985536 18 H 2.423399 2.503704 2.644070 2.897315 3.279357 19 C 3.766108 4.455714 4.181530 5.089035 3.781378 20 C 2.828971 2.953363 3.781923 4.492378 4.181480 21 O 4.835693 5.596486 5.163866 6.109726 4.523753 22 O 3.369489 3.106980 4.524552 5.118695 5.163997 23 O 3.707834 4.103910 4.537255 5.410354 4.536899 6 7 8 9 10 6 H 0.000000 7 C 2.172975 0.000000 8 H 2.516177 1.102254 0.000000 9 C 3.471460 1.489717 2.206011 0.000000 10 H 4.313546 2.154442 2.488900 1.124017 0.000000 11 H 3.809831 2.118030 2.592910 1.126168 1.800477 12 C 3.983843 2.519045 3.506862 1.522081 2.179880 13 H 4.935302 3.294575 4.169432 2.179902 2.291933 14 H 4.493587 3.258357 4.214748 2.170230 2.902281 15 C 3.266596 2.170201 2.559777 2.833918 2.889542 16 H 2.896421 2.423378 2.503796 3.515181 3.660677 17 C 3.769798 2.920999 3.665655 3.189945 3.402777 18 H 3.892982 3.629937 4.407093 4.056455 4.423887 19 C 4.491566 2.828224 2.951969 2.945075 2.416479 20 C 5.089019 3.765415 4.454656 3.484333 3.325691 21 O 5.117463 3.368644 3.105255 3.472092 2.693291 22 O 6.109952 4.835024 5.595417 4.336494 4.173399 23 O 5.409852 3.706936 4.102399 3.345971 2.757896 11 12 13 14 15 11 H 0.000000 12 C 2.170210 0.000000 13 H 2.902534 1.124019 0.000000 14 H 2.261115 1.126168 1.800436 0.000000 15 C 3.887531 3.190186 3.402825 4.278062 0.000000 16 H 4.438296 4.056556 4.423864 5.078313 1.092574 17 C 4.277762 2.833618 2.888767 3.887339 1.410092 18 H 5.078131 3.514743 3.659572 4.438008 2.234368 19 C 3.967820 3.484906 3.326342 4.571604 1.488203 20 C 4.571080 2.944849 2.415762 3.967588 2.330055 21 O 4.298326 4.337241 4.174429 5.339598 2.503288 22 O 5.338900 3.471711 2.692236 4.297894 3.538891 23 O 4.388664 3.346295 2.758244 4.388896 2.360348 16 17 18 19 20 16 H 0.000000 17 C 2.234332 0.000000 18 H 2.693868 1.092574 0.000000 19 C 2.248318 2.330075 3.345977 0.000000 20 C 3.345999 1.488183 2.248181 2.279625 0.000000 21 O 2.931860 3.538907 4.533152 1.220535 3.406720 22 O 4.533168 2.503284 2.931705 3.406700 1.220535 23 O 3.342196 2.360355 3.342102 1.409620 1.409639 21 22 23 21 O 0.000000 22 O 4.437557 0.000000 23 O 2.233959 2.233948 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 -1.371137 -1.355402 0.133817 2 1 0 -1.212642 -2.441236 0.029934 3 6 0 -2.306914 -0.697646 -0.663640 4 1 0 -2.915538 -1.253460 -1.391326 5 6 0 -2.306356 0.699121 -0.663187 6 1 0 -2.914587 1.255893 -1.390466 7 6 0 -1.370014 1.355568 0.134717 8 1 0 -1.210560 2.441338 0.031560 9 6 0 -0.965523 0.760537 1.439164 10 1 0 0.045316 1.145071 1.745354 11 1 0 -1.692533 1.129946 2.215853 12 6 0 -0.965922 -0.761544 1.438607 13 1 0 0.044811 -1.146861 1.744170 14 1 0 -1.692819 -1.131169 2.215300 15 6 0 0.292095 0.705114 -1.099816 16 1 0 -0.066245 1.347047 -1.908044 17 6 0 0.291956 -0.704979 -1.099883 18 1 0 -0.066238 -1.346821 -1.908247 19 6 0 1.425166 1.139733 -0.238419 20 6 0 1.424929 -1.139892 -0.238540 21 8 0 1.885983 2.218648 0.098177 22 8 0 1.885628 -2.218910 0.097888 23 8 0 2.077307 -0.000163 0.273810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201015 0.8809060 0.6754405 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 470.5648988706 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.005545 0.000510 -0.005398 Ang= 0.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.504198231012E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017750 0.000000013 -0.000003441 2 1 -0.000003582 -0.000000447 -0.000000803 3 6 -0.000002765 0.000007810 -0.000010917 4 1 -0.000002567 0.000002141 0.000003392 5 6 -0.000010610 -0.000013466 -0.000003943 6 1 0.000001987 0.000000248 0.000001700 7 6 -0.000006119 0.000025847 -0.000031941 8 1 -0.000013598 0.000003301 0.000003019 9 6 0.000009395 -0.000014748 0.000030814 10 1 0.000000981 -0.000000931 0.000000571 11 1 0.000003226 0.000003756 0.000003888 12 6 -0.000004839 -0.000003106 0.000014487 13 1 -0.000001967 0.000001552 0.000006503 14 1 -0.000000252 -0.000000292 -0.000000126 15 6 -0.000000604 0.000012766 0.000016733 16 1 0.000012424 0.000006670 -0.000004947 17 6 -0.000000557 -0.000028752 -0.000010090 18 1 -0.000003944 -0.000000869 -0.000003784 19 6 -0.000004583 0.000006026 -0.000008000 20 6 0.000008948 -0.000006151 -0.000004503 21 8 0.000003051 0.000001369 -0.000003180 22 8 0.000001355 -0.000001977 -0.000001304 23 8 -0.000003128 -0.000000761 0.000005871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031941 RMS 0.000009590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039757 RMS 0.000005177 Search for a saddle point. Step number 59 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 39 40 43 44 45 46 47 48 49 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05389 0.00185 0.00423 0.00748 0.00933 Eigenvalues --- 0.01118 0.01204 0.01317 0.01709 0.02516 Eigenvalues --- 0.02693 0.02919 0.03218 0.03501 0.03613 Eigenvalues --- 0.03693 0.03898 0.04065 0.04160 0.04257 Eigenvalues --- 0.04471 0.04700 0.05455 0.06076 0.06685 Eigenvalues --- 0.07105 0.07208 0.07636 0.08697 0.09134 Eigenvalues --- 0.09416 0.09797 0.11136 0.12574 0.12972 Eigenvalues --- 0.14372 0.15434 0.17248 0.18449 0.25380 Eigenvalues --- 0.30641 0.31609 0.31744 0.32046 0.32239 Eigenvalues --- 0.32401 0.33247 0.34217 0.35355 0.35619 Eigenvalues --- 0.36352 0.36693 0.37581 0.38787 0.41388 Eigenvalues --- 0.42649 0.43161 0.45688 0.56752 0.61781 Eigenvalues --- 0.72868 1.18923 1.19981 Eigenvectors required to have negative eigenvalues: R4 R11 D67 D69 D73 1 -0.53071 -0.46194 -0.19236 0.17396 0.15255 D65 R18 D74 D33 D30 1 -0.14610 0.14370 0.14174 -0.14042 -0.13386 RFO step: Lambda0=1.214071347D-09 Lambda=-5.03793538D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027142 RMS(Int)= 0.00000003 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 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R2 2.63497 0.00001 0.00000 0.00002 0.00002 2.63500 R3 2.81521 0.00002 0.00000 0.00004 0.00004 2.81525 R4 4.10160 0.00000 0.00000 -0.00015 -0.00015 4.10145 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.63951 -0.00001 0.00000 0.00001 0.00001 2.63951 R7 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R8 2.63500 0.00001 0.00000 -0.00003 -0.00003 2.63497 R9 2.08296 0.00000 0.00000 -0.00002 -0.00002 2.08294 R10 2.81516 0.00004 0.00000 0.00009 0.00009 2.81525 R11 4.10109 0.00001 0.00000 0.00046 0.00046 4.10155 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R14 2.87632 0.00000 0.00000 0.00001 0.00001 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12814 R17 2.06467 0.00000 0.00000 0.00000 0.00000 2.06467 R18 2.66469 0.00002 0.00000 0.00001 0.00001 2.66470 R19 2.81230 -0.00001 0.00000 -0.00005 -0.00005 2.81225 R20 2.06466 0.00000 0.00000 0.00001 0.00001 2.06468 R21 2.81226 0.00000 0.00000 0.00003 0.00003 2.81229 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66380 0.00001 0.00000 0.00003 0.00003 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00001 0.00000 -0.00001 -0.00001 2.66382 A1 2.10285 0.00000 0.00000 -0.00006 -0.00006 2.10278 A2 2.02209 0.00000 0.00000 0.00003 0.00003 2.02211 A3 1.70264 0.00000 0.00000 0.00004 0.00004 1.70268 A4 2.08910 0.00000 0.00000 -0.00005 -0.00005 2.08905 A5 1.61861 0.00000 0.00000 -0.00007 -0.00007 1.61854 A6 1.74158 0.00001 0.00000 0.00025 0.00025 1.74184 A7 2.10778 0.00000 0.00000 0.00001 0.00001 2.10779 A8 2.06153 0.00000 0.00000 0.00000 0.00000 2.06152 A9 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A10 2.10129 0.00000 0.00000 -0.00002 -0.00002 2.10127 A11 2.06148 0.00000 0.00000 0.00003 0.00003 2.06152 A12 2.10783 0.00000 0.00000 -0.00002 -0.00002 2.10781 A13 2.10288 0.00000 0.00000 -0.00004 -0.00004 2.10284 A14 2.08903 0.00000 0.00000 0.00004 0.00004 2.08908 A15 1.61849 0.00000 0.00000 0.00000 0.00000 1.61849 A16 2.02208 0.00000 0.00000 0.00003 0.00003 2.02211 A17 1.70238 0.00000 0.00000 0.00012 0.00012 1.70250 A18 1.74207 0.00000 0.00000 -0.00022 -0.00022 1.74185 A19 1.92417 0.00000 0.00000 -0.00003 -0.00003 1.92414 A20 1.87297 0.00000 0.00000 0.00004 0.00004 1.87301 A21 1.98126 0.00000 0.00000 0.00000 0.00000 1.98126 A22 1.85508 0.00000 0.00000 -0.00006 -0.00006 1.85502 A23 1.92031 0.00000 0.00000 -0.00001 -0.00001 1.92030 A24 1.90509 0.00000 0.00000 0.00005 0.00005 1.90515 A25 1.98125 0.00000 0.00000 0.00000 0.00000 1.98125 A26 1.92414 0.00000 0.00000 0.00003 0.00003 1.92417 A27 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87300 A28 1.92034 0.00000 0.00000 -0.00005 -0.00005 1.92029 A29 1.90512 0.00000 0.00000 0.00003 0.00003 1.90515 A30 1.85501 0.00000 0.00000 0.00001 0.00001 1.85503 A31 1.56432 0.00000 0.00000 -0.00024 -0.00024 1.56408 A32 1.87515 0.00000 0.00000 -0.00002 -0.00002 1.87513 A33 1.73789 0.00001 0.00000 0.00024 0.00024 1.73813 A34 2.19873 0.00000 0.00000 0.00012 0.00012 2.19885 A35 2.10169 0.00000 0.00000 -0.00013 -0.00013 2.10156 A36 1.86727 0.00000 0.00000 0.00003 0.00003 1.86730 A37 1.87519 0.00000 0.00000 0.00001 0.00001 1.87520 A38 1.56409 0.00000 0.00000 0.00015 0.00015 1.56425 A39 1.73836 0.00000 0.00000 -0.00019 -0.00019 1.73817 A40 2.19879 0.00000 0.00000 -0.00001 -0.00001 2.19878 A41 1.86726 0.00000 0.00000 -0.00003 -0.00003 1.86724 A42 2.10150 0.00000 0.00000 0.00004 0.00004 2.10154 A43 2.35356 0.00000 0.00000 0.00003 0.00003 2.35358 A44 1.90329 0.00000 0.00000 -0.00001 -0.00001 1.90328 A45 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02632 A46 2.35359 0.00000 0.00000 -0.00002 -0.00002 2.35357 A47 1.90330 0.00000 0.00000 0.00000 0.00000 1.90330 A48 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A49 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 D1 0.02345 0.00000 0.00000 -0.00004 -0.00004 0.02341 D2 -2.94893 0.00000 0.00000 -0.00011 -0.00011 -2.94903 D3 -2.71119 0.00001 0.00000 0.00020 0.00020 -2.71099 D4 0.59962 0.00000 0.00000 0.00013 0.00013 0.59974 D5 1.77613 0.00000 0.00000 -0.00005 -0.00005 1.77609 D6 -1.19624 -0.00001 0.00000 -0.00012 -0.00012 -1.19636 D7 2.95673 0.00000 0.00000 0.00002 0.00002 2.95675 D8 0.79326 0.00000 0.00000 0.00006 0.00006 0.79331 D9 -1.21987 0.00000 0.00000 0.00004 0.00004 -1.21983 D10 -0.57363 0.00000 0.00000 -0.00023 -0.00023 -0.57385 D11 -2.73710 0.00000 0.00000 -0.00019 -0.00019 -2.73729 D12 1.53296 0.00000 0.00000 -0.00020 -0.00020 1.53275 D13 1.15198 0.00000 0.00000 -0.00017 -0.00017 1.15181 D14 -1.01149 0.00000 0.00000 -0.00013 -0.00013 -1.01163 D15 -3.02462 0.00000 0.00000 -0.00015 -0.00015 -3.02477 D16 -3.13143 0.00000 0.00000 0.00039 0.00039 -3.13104 D17 0.92017 0.00000 0.00000 0.00033 0.00033 0.92050 D18 -1.18838 0.00000 0.00000 0.00028 0.00028 -1.18810 D19 1.03566 0.00000 0.00000 0.00046 0.00046 1.03612 D20 -1.19593 0.00000 0.00000 0.00040 0.00040 -1.19552 D21 2.97871 0.00000 0.00000 0.00035 0.00035 2.97906 D22 -1.07212 0.00000 0.00000 0.00048 0.00048 -1.07164 D23 2.97947 0.00000 0.00000 0.00043 0.00043 2.97991 D24 0.87092 0.00000 0.00000 0.00038 0.00038 0.87130 D25 2.97310 0.00000 0.00000 -0.00012 -0.00012 2.97298 D26 0.00001 0.00000 0.00000 -0.00010 -0.00010 -0.00009 D27 0.00007 0.00000 0.00000 -0.00019 -0.00019 -0.00012 D28 -2.97302 0.00000 0.00000 -0.00017 -0.00017 -2.97319 D29 2.94888 0.00000 0.00000 0.00007 0.00007 2.94894 D30 -0.59979 0.00000 0.00000 0.00018 0.00018 -0.59962 D31 1.19655 0.00000 0.00000 -0.00007 -0.00007 1.19648 D32 -0.02356 0.00000 0.00000 0.00009 0.00009 -0.02347 D33 2.71096 0.00000 0.00000 0.00020 0.00020 2.71115 D34 -1.77588 0.00000 0.00000 -0.00005 -0.00005 -1.77593 D35 2.73760 0.00000 0.00000 -0.00032 -0.00032 2.73728 D36 -1.53240 0.00000 0.00000 -0.00038 -0.00038 -1.53277 D37 0.57413 0.00000 0.00000 -0.00028 -0.00028 0.57385 D38 -0.79287 0.00000 0.00000 -0.00023 -0.00023 -0.79310 D39 1.22032 -0.00001 0.00000 -0.00028 -0.00028 1.22004 D40 -2.95634 -0.00001 0.00000 -0.00019 -0.00019 -2.95653 D41 1.01185 0.00000 0.00000 -0.00020 -0.00020 1.01165 D42 3.02504 0.00000 0.00000 -0.00025 -0.00025 3.02479 D43 -1.15162 0.00000 0.00000 -0.00016 -0.00016 -1.15178 D44 1.19495 0.00000 0.00000 0.00048 0.00048 1.19544 D45 -1.03665 0.00000 0.00000 0.00046 0.00046 -1.03619 D46 -2.97949 0.00000 0.00000 0.00033 0.00033 -2.97916 D47 -0.92112 0.00000 0.00000 0.00050 0.00050 -0.92061 D48 3.13047 0.00000 0.00000 0.00048 0.00048 3.13095 D49 1.18763 0.00000 0.00000 0.00035 0.00035 1.18798 D50 -2.98047 0.00000 0.00000 0.00049 0.00049 -2.97997 D51 1.07112 0.00000 0.00000 0.00047 0.00047 1.07159 D52 -0.87173 0.00000 0.00000 0.00034 0.00034 -0.87138 D53 -0.00031 0.00000 0.00000 0.00029 0.00029 -0.00002 D54 2.16522 0.00000 0.00000 0.00030 0.00030 2.16552 D55 -2.08871 0.00000 0.00000 0.00031 0.00031 -2.08840 D56 -2.16587 0.00000 0.00000 0.00033 0.00033 -2.16554 D57 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D58 2.02891 0.00000 0.00000 0.00035 0.00035 2.02926 D59 2.08801 0.00000 0.00000 0.00038 0.00038 2.08839 D60 -2.02964 0.00000 0.00000 0.00039 0.00039 -2.02925 D61 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00001 D62 0.00055 0.00000 0.00000 -0.00052 -0.00052 0.00002 D63 1.79255 0.00000 0.00000 -0.00031 -0.00031 1.79224 D64 -1.85276 -0.00001 0.00000 -0.00030 -0.00030 -1.85305 D65 -1.79169 0.00000 0.00000 -0.00024 -0.00024 -1.79193 D66 0.00032 0.00000 0.00000 -0.00004 -0.00004 0.00028 D67 2.63819 -0.00001 0.00000 -0.00002 -0.00002 2.63818 D68 1.85330 0.00000 0.00000 -0.00025 -0.00025 1.85305 D69 -2.63788 0.00000 0.00000 -0.00004 -0.00004 -2.63792 D70 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D71 -1.20516 0.00000 0.00000 -0.00013 -0.00013 -1.20529 D72 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D73 0.45717 0.00000 0.00000 -0.00030 -0.00030 0.45688 D74 -2.68162 0.00000 0.00000 -0.00017 -0.00017 -2.68178 D75 3.12898 0.00000 0.00000 -0.00021 -0.00021 3.12877 D76 -0.00981 0.00000 0.00000 -0.00008 -0.00008 -0.00989 D77 1.20505 0.00000 0.00000 0.00019 0.00019 1.20524 D78 -1.93947 0.00000 0.00000 0.00020 0.00020 -1.93928 D79 -3.12886 0.00000 0.00000 0.00012 0.00012 -3.12874 D80 0.00981 0.00000 0.00000 0.00012 0.00012 0.00993 D81 -0.45726 0.00000 0.00000 0.00012 0.00012 -0.45714 D82 2.68140 0.00000 0.00000 0.00012 0.00012 2.68153 D83 0.01594 0.00000 0.00000 0.00016 0.00016 0.01610 D84 -3.12344 0.00000 0.00000 0.00026 0.00026 -3.12318 D85 -0.01594 0.00000 0.00000 -0.00017 -0.00017 -0.01611 D86 3.12334 0.00000 0.00000 -0.00017 -0.00017 3.12317 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001110 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-2.458251D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1705 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3944 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4897 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1702 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4842 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.8571 -DE/DX = 0.0 ! ! A3 A(2,1,17) 97.5539 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.6968 -DE/DX = 0.0 ! ! A5 A(3,1,17) 92.7394 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.7854 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7667 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.1168 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3948 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3948 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.1144 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7696 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.486 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.6928 -DE/DX = 0.0 ! ! A15 A(5,7,15) 92.7327 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.8567 -DE/DX = 0.0 ! ! A17 A(8,7,15) 97.5394 -DE/DX = 0.0 ! ! A18 A(9,7,15) 99.8134 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.2468 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3133 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5178 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2881 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0257 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1539 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.517 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.2449 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.3164 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0273 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1554 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2845 -DE/DX = 0.0 ! ! A31 A(7,15,16) 89.6287 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.4379 -DE/DX = 0.0 ! ! A33 A(7,15,19) 99.5739 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.978 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4178 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9865 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.4407 -DE/DX = 0.0 ! ! A38 A(1,17,18) 89.6158 -DE/DX = 0.0 ! ! A39 A(1,17,20) 99.6009 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9817 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9862 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.407 -DE/DX = 0.0 ! ! A43 A(15,19,21) 134.8488 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.0507 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.1003 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.8505 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0513 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.098 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9168 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.3437 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -168.961 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -155.3398 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 34.3555 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 101.765 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -68.5396 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 169.408 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 45.4504 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -69.8935 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -32.8665 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -156.8242 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 87.8319 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 66.0034 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -57.9542 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -173.2981 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -179.4176 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 52.7216 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -68.0893 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 59.3392 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -68.5216 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) 170.6675 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -61.428 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 170.7112 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) 49.9003 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 170.3463 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0005 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0042 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -170.3416 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 168.9582 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -34.3656 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 68.5575 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.3499 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 155.3263 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -101.7505 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 156.8527 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -87.7999 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.895 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -45.4283 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 69.9191 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -169.3859 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 57.9747 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 173.3221 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -65.983 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 68.4658 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -59.3954 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) -170.7122 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) -52.776 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 179.3627 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) 68.0459 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -170.7682 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 61.3706 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) -49.9462 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0176 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 124.0582 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -119.674 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -124.0954 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0195 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2482 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 119.6343 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2898 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0221 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0312 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) 102.7058 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) -106.155 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) -102.6564 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0182 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 151.1573 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) 106.1862 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -151.1393 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0001 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -69.0506 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) 111.1101 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 26.194 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -153.6453 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 179.2775 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) -0.5618 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) 69.0443 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) -111.1235 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) -179.2702 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 0.562 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) -26.199 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 153.6332 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) 0.9133 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -178.9598 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) -0.9134 -DE/DX = 0.0 ! ! D86 D(22,20,23,19) 178.9541 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432712 -1.336999 0.185911 2 1 0 -1.289218 -2.425313 0.086260 3 6 0 -2.373159 -0.672576 -0.600448 4 1 0 -3.000240 -1.225222 -1.314752 5 6 0 -2.355502 0.724055 -0.608711 6 1 0 -2.968571 1.283887 -1.329552 7 6 0 -1.398404 1.373707 0.169891 8 1 0 -1.227367 2.456785 0.057411 9 6 0 -0.980158 0.781616 1.471335 10 1 0 0.040136 1.155493 1.758793 11 1 0 -1.689924 1.164646 2.257320 12 6 0 -0.999189 -0.740320 1.480275 13 1 0 0.011568 -1.136224 1.771906 14 1 0 -1.717886 -1.096255 2.270869 15 6 0 0.235418 0.695360 -1.087186 16 1 0 -0.128079 1.336774 -1.893521 17 6 0 0.218023 -0.714599 -1.078459 18 1 0 -0.161038 -1.356841 -1.876929 19 6 0 1.387519 1.121161 -0.246886 20 6 0 1.359386 -1.158247 -0.232791 21 8 0 1.866892 2.196321 0.075507 22 8 0 1.812234 -2.240815 0.102890 23 8 0 2.033871 -0.023580 0.261864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102247 0.000000 3 C 1.394367 2.172230 0.000000 4 H 2.172930 2.516077 1.099490 0.000000 5 C 2.393932 3.396832 1.396767 2.171143 0.000000 6 H 3.394780 4.310790 2.171141 2.509353 1.099489 7 C 2.710970 3.801509 2.393917 3.394772 1.394384 8 H 3.801509 4.882575 3.396839 4.310810 2.172271 9 C 2.519057 3.506900 2.889188 3.983768 2.494290 10 H 3.294808 4.169739 3.838208 4.935420 3.395629 11 H 3.258086 4.214484 3.465405 4.493117 2.975106 12 C 1.489747 2.206037 2.494351 3.471528 2.889264 13 H 2.154446 2.489016 3.395579 4.313509 3.838099 14 H 2.118096 2.592811 2.975458 3.810215 3.465844 15 C 2.921287 3.666072 2.985437 3.769602 2.634887 16 H 3.629761 4.406935 3.278705 3.892057 2.643402 17 C 2.170471 2.560252 2.635239 3.267076 2.985536 18 H 2.423399 2.503704 2.644070 2.897315 3.279357 19 C 3.766108 4.455714 4.181530 5.089035 3.781378 20 C 2.828971 2.953363 3.781923 4.492378 4.181480 21 O 4.835693 5.596486 5.163866 6.109726 4.523753 22 O 3.369489 3.106980 4.524552 5.118695 5.163997 23 O 3.707834 4.103910 4.537255 5.410354 4.536899 6 7 8 9 10 6 H 0.000000 7 C 2.172975 0.000000 8 H 2.516177 1.102254 0.000000 9 C 3.471460 1.489717 2.206011 0.000000 10 H 4.313546 2.154442 2.488900 1.124017 0.000000 11 H 3.809831 2.118030 2.592910 1.126168 1.800477 12 C 3.983843 2.519045 3.506862 1.522081 2.179880 13 H 4.935302 3.294575 4.169432 2.179902 2.291933 14 H 4.493587 3.258357 4.214748 2.170230 2.902281 15 C 3.266596 2.170201 2.559777 2.833918 2.889542 16 H 2.896421 2.423378 2.503796 3.515181 3.660677 17 C 3.769798 2.920999 3.665655 3.189945 3.402777 18 H 3.892982 3.629937 4.407093 4.056455 4.423887 19 C 4.491566 2.828224 2.951969 2.945075 2.416479 20 C 5.089019 3.765415 4.454656 3.484333 3.325691 21 O 5.117463 3.368644 3.105255 3.472092 2.693291 22 O 6.109952 4.835024 5.595417 4.336494 4.173399 23 O 5.409852 3.706936 4.102399 3.345971 2.757896 11 12 13 14 15 11 H 0.000000 12 C 2.170210 0.000000 13 H 2.902534 1.124019 0.000000 14 H 2.261115 1.126168 1.800436 0.000000 15 C 3.887531 3.190186 3.402825 4.278062 0.000000 16 H 4.438296 4.056556 4.423864 5.078313 1.092574 17 C 4.277762 2.833618 2.888767 3.887339 1.410092 18 H 5.078131 3.514743 3.659572 4.438008 2.234368 19 C 3.967820 3.484906 3.326342 4.571604 1.488203 20 C 4.571080 2.944849 2.415762 3.967588 2.330055 21 O 4.298326 4.337241 4.174429 5.339598 2.503288 22 O 5.338900 3.471711 2.692236 4.297894 3.538891 23 O 4.388664 3.346295 2.758244 4.388896 2.360348 16 17 18 19 20 16 H 0.000000 17 C 2.234332 0.000000 18 H 2.693868 1.092574 0.000000 19 C 2.248318 2.330075 3.345977 0.000000 20 C 3.345999 1.488183 2.248181 2.279625 0.000000 21 O 2.931860 3.538907 4.533152 1.220535 3.406720 22 O 4.533168 2.503284 2.931705 3.406700 1.220535 23 O 3.342196 2.360355 3.342102 1.409620 1.409639 21 22 23 21 O 0.000000 22 O 4.437557 0.000000 23 O 2.233959 2.233948 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 -1.371137 -1.355402 0.133817 2 1 0 -1.212642 -2.441236 0.029934 3 6 0 -2.306914 -0.697646 -0.663640 4 1 0 -2.915538 -1.253460 -1.391326 5 6 0 -2.306356 0.699121 -0.663187 6 1 0 -2.914587 1.255893 -1.390466 7 6 0 -1.370014 1.355568 0.134717 8 1 0 -1.210560 2.441338 0.031560 9 6 0 -0.965523 0.760537 1.439164 10 1 0 0.045316 1.145071 1.745354 11 1 0 -1.692533 1.129946 2.215853 12 6 0 -0.965922 -0.761544 1.438607 13 1 0 0.044811 -1.146861 1.744170 14 1 0 -1.692819 -1.131169 2.215300 15 6 0 0.292095 0.705114 -1.099816 16 1 0 -0.066245 1.347047 -1.908044 17 6 0 0.291956 -0.704979 -1.099883 18 1 0 -0.066238 -1.346821 -1.908247 19 6 0 1.425166 1.139733 -0.238419 20 6 0 1.424929 -1.139892 -0.238540 21 8 0 1.885983 2.218648 0.098177 22 8 0 1.885628 -2.218910 0.097888 23 8 0 2.077307 -0.000163 0.273810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201015 0.8809060 0.6754405 ********************************************************************** 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 -- -1.55557 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080675 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149007 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148925 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859920 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.080753 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861875 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151522 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892497 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897095 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151522 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205126 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205266 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677296 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677295 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263264 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264528 Mulliken charges: 1 1 C -0.080675 2 H 0.138110 3 C -0.149007 4 H 0.140076 5 C -0.148925 6 H 0.140080 7 C -0.080753 8 H 0.138125 9 C -0.151522 10 H 0.107503 11 H 0.102905 12 C -0.151522 13 H 0.107495 14 H 0.102899 15 C -0.205126 16 H 0.170623 17 C -0.205266 18 H 0.170621 19 C 0.322704 20 C 0.322705 21 O -0.263264 22 O -0.263260 23 O -0.264528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057435 3 C -0.008930 5 C -0.008844 7 C 0.057372 9 C 0.058887 12 C 0.058872 15 C -0.034504 17 C -0.034644 19 C 0.322704 20 C 0.322705 21 O -0.263264 22 O -0.263260 23 O -0.264528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= 0.0006 Z= -1.7789 Tot= 5.5637 N-N= 4.705648988706D+02 E-N=-8.432809328260D+02 KE=-4.715062369196D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RAM1|ZDO|C10H10O3|HW2413|30-Nov-201 5|0||# opt=(calcfc,ts,noeigen) freq ram1 scrf=check guess=tcheck geom= connectivity genchk||Title Card Required||0,1|C,-1.4327121459,-1.33699 90216,0.1859110945|H,-1.289218114,-2.4253130451,0.0862597462|C,-2.3731 586271,-0.6725755324,-0.6004477843|H,-3.000239668,-1.2252224742,-1.314 7515619|C,-2.3555024201,0.7240554638,-0.608711487|H,-2.9685707826,1.28 38871306,-1.3295519147|C,-1.3984037277,1.3737068281,0.1698913446|H,-1. 2273668915,2.4567845988,0.0574111703|C,-0.980157514,0.781615733,1.4713 350212|H,0.0401358518,1.1554931903,1.7587931326|H,-1.6899236663,1.1646 464097,2.2573204298|C,-0.9991893707,-0.7403197875,1.480274912|H,0.0115 677984,-1.13622382,1.7719062239|H,-1.7178855694,-1.096255323,2.2708691 486|C,0.2354177994,0.6953596012,-1.0871860904|H,-0.1280789336,1.336773 8263,-1.893521035|C,0.2180234995,-0.7145986012,-1.0784593426|H,-0.1610 375092,-1.3568410891,-1.8769292944|C,1.3875194339,1.1211607839,-0.2468 857036|C,1.3593860076,-1.1582471657,-0.2327905192|O,1.8668923593,2.196 3211327,0.0755070738|O,1.8122343858,-2.2408149681,0.1028901075|O,2.033 8705246,-0.0235801407,0.2618641978||Version=EM64W-G09RevD.01|State=1-A |HF=-0.0504198|RMSD=3.619e-009|RMSF=9.590e-006|Dipole=-2.0849369,0.021 6124,-0.6663289|PG=C01 [X(C10H10O3)]||@ ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE, BUT IN SAYING WHAT YOU THINK YOUR SELF. -- JAMES F. STEPHEN Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 17:24:31 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=2,116=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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4327121459,-1.3369990216,0.1859110945 H,0,-1.289218114,-2.4253130451,0.0862597462 C,0,-2.3731586271,-0.6725755324,-0.6004477843 H,0,-3.000239668,-1.2252224742,-1.3147515619 C,0,-2.3555024201,0.7240554638,-0.608711487 H,0,-2.9685707826,1.2838871306,-1.3295519147 C,0,-1.3984037277,1.3737068281,0.1698913446 H,0,-1.2273668915,2.4567845988,0.0574111703 C,0,-0.980157514,0.781615733,1.4713350212 H,0,0.0401358518,1.1554931903,1.7587931326 H,0,-1.6899236663,1.1646464097,2.2573204298 C,0,-0.9991893707,-0.7403197875,1.480274912 H,0,0.0115677984,-1.13622382,1.7719062239 H,0,-1.7178855694,-1.096255323,2.2708691486 C,0,0.2354177994,0.6953596012,-1.0871860904 H,0,-0.1280789336,1.3367738263,-1.893521035 C,0,0.2180234995,-0.7145986012,-1.0784593426 H,0,-0.1610375092,-1.3568410891,-1.8769292944 C,0,1.3875194339,1.1211607839,-0.2468857036 C,0,1.3593860076,-1.1582471657,-0.2327905192 O,0,1.8668923593,2.1963211327,0.0755070738 O,0,1.8122343858,-2.2408149681,0.1028901075 O,0,2.0338705246,-0.0235801407,0.2618641978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.4897 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.1705 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0995 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.3968 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0995 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.3944 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1023 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.4897 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1702 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.124 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.1262 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5221 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.124 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.1262 calculate D2E/DX2 analytically ! ! R17 R(15,16) 1.0926 calculate D2E/DX2 analytically ! ! R18 R(15,17) 1.4101 calculate D2E/DX2 analytically ! ! R19 R(15,19) 1.4882 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0926 calculate D2E/DX2 analytically ! ! R21 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.2205 calculate D2E/DX2 analytically ! ! R23 R(19,23) 1.4096 calculate D2E/DX2 analytically ! ! R24 R(20,22) 1.2205 calculate D2E/DX2 analytically ! ! R25 R(20,23) 1.4096 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.4842 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 115.8571 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 97.5539 calculate D2E/DX2 analytically ! ! A4 A(3,1,12) 119.6968 calculate D2E/DX2 analytically ! ! A5 A(3,1,17) 92.7394 calculate D2E/DX2 analytically ! ! A6 A(12,1,17) 99.7854 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 120.7667 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 118.1168 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 120.3948 calculate D2E/DX2 analytically ! ! A10 A(3,5,6) 120.3948 calculate D2E/DX2 analytically ! ! A11 A(3,5,7) 118.1144 calculate D2E/DX2 analytically ! ! A12 A(6,5,7) 120.7696 calculate D2E/DX2 analytically ! ! A13 A(5,7,8) 120.486 calculate D2E/DX2 analytically ! ! A14 A(5,7,9) 119.6928 calculate D2E/DX2 analytically ! ! A15 A(5,7,15) 92.7327 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 115.8567 calculate D2E/DX2 analytically ! ! A17 A(8,7,15) 97.5394 calculate D2E/DX2 analytically ! ! A18 A(9,7,15) 99.8134 calculate D2E/DX2 analytically ! ! A19 A(7,9,10) 110.2468 calculate D2E/DX2 analytically ! ! A20 A(7,9,11) 107.3133 calculate D2E/DX2 analytically ! ! A21 A(7,9,12) 113.5178 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 106.2881 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.0257 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1539 calculate D2E/DX2 analytically ! ! A25 A(1,12,9) 113.517 calculate D2E/DX2 analytically ! ! A26 A(1,12,13) 110.2449 calculate D2E/DX2 analytically ! ! A27 A(1,12,14) 107.3164 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 110.0273 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 109.1554 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 106.2845 calculate D2E/DX2 analytically ! ! A31 A(7,15,16) 89.6287 calculate D2E/DX2 analytically ! ! A32 A(7,15,17) 107.4379 calculate D2E/DX2 analytically ! ! A33 A(7,15,19) 99.5739 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 125.978 calculate D2E/DX2 analytically ! ! A35 A(16,15,19) 120.4178 calculate D2E/DX2 analytically ! ! A36 A(17,15,19) 106.9865 calculate D2E/DX2 analytically ! ! A37 A(1,17,15) 107.4407 calculate D2E/DX2 analytically ! ! A38 A(1,17,18) 89.6158 calculate D2E/DX2 analytically ! ! A39 A(1,17,20) 99.6009 calculate D2E/DX2 analytically ! ! A40 A(15,17,18) 125.9817 calculate D2E/DX2 analytically ! ! A41 A(15,17,20) 106.9862 calculate D2E/DX2 analytically ! ! A42 A(18,17,20) 120.407 calculate D2E/DX2 analytically ! ! A43 A(15,19,21) 134.8488 calculate D2E/DX2 analytically ! ! A44 A(15,19,23) 109.0507 calculate D2E/DX2 analytically ! ! A45 A(21,19,23) 116.1003 calculate D2E/DX2 analytically ! ! A46 A(17,20,22) 134.8505 calculate D2E/DX2 analytically ! ! A47 A(17,20,23) 109.0513 calculate D2E/DX2 analytically ! ! A48 A(22,20,23) 116.098 calculate D2E/DX2 analytically ! ! A49 A(19,23,20) 107.9168 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 1.3437 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -168.961 calculate D2E/DX2 analytically ! ! D3 D(12,1,3,4) -155.3398 calculate D2E/DX2 analytically ! ! D4 D(12,1,3,5) 34.3555 calculate D2E/DX2 analytically ! ! D5 D(17,1,3,4) 101.765 calculate D2E/DX2 analytically ! ! D6 D(17,1,3,5) -68.5396 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,9) 169.408 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,13) 45.4504 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,14) -69.8935 calculate D2E/DX2 analytically ! ! D10 D(3,1,12,9) -32.8665 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,13) -156.8242 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,14) 87.8319 calculate D2E/DX2 analytically ! ! D13 D(17,1,12,9) 66.0034 calculate D2E/DX2 analytically ! ! D14 D(17,1,12,13) -57.9542 calculate D2E/DX2 analytically ! ! D15 D(17,1,12,14) -173.2981 calculate D2E/DX2 analytically ! ! D16 D(2,1,17,15) -179.4176 calculate D2E/DX2 analytically ! ! D17 D(2,1,17,18) 52.7216 calculate D2E/DX2 analytically ! ! D18 D(2,1,17,20) -68.0893 calculate D2E/DX2 analytically ! ! D19 D(3,1,17,15) 59.3392 calculate D2E/DX2 analytically ! ! D20 D(3,1,17,18) -68.5216 calculate D2E/DX2 analytically ! ! D21 D(3,1,17,20) 170.6675 calculate D2E/DX2 analytically ! ! D22 D(12,1,17,15) -61.428 calculate D2E/DX2 analytically ! ! D23 D(12,1,17,18) 170.7112 calculate D2E/DX2 analytically ! ! D24 D(12,1,17,20) 49.9003 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,6) 170.3463 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,7) 0.0005 calculate D2E/DX2 analytically ! ! D27 D(4,3,5,6) 0.0042 calculate D2E/DX2 analytically ! ! D28 D(4,3,5,7) -170.3416 calculate D2E/DX2 analytically ! ! D29 D(3,5,7,8) 168.9582 calculate D2E/DX2 analytically ! ! D30 D(3,5,7,9) -34.3656 calculate D2E/DX2 analytically ! ! D31 D(3,5,7,15) 68.5575 calculate D2E/DX2 analytically ! ! D32 D(6,5,7,8) -1.3499 calculate D2E/DX2 analytically ! ! D33 D(6,5,7,9) 155.3263 calculate D2E/DX2 analytically ! ! D34 D(6,5,7,15) -101.7505 calculate D2E/DX2 analytically ! ! D35 D(5,7,9,10) 156.8527 calculate D2E/DX2 analytically ! ! D36 D(5,7,9,11) -87.7999 calculate D2E/DX2 analytically ! ! D37 D(5,7,9,12) 32.895 calculate D2E/DX2 analytically ! ! D38 D(8,7,9,10) -45.4283 calculate D2E/DX2 analytically ! ! D39 D(8,7,9,11) 69.9191 calculate D2E/DX2 analytically ! ! D40 D(8,7,9,12) -169.3859 calculate D2E/DX2 analytically ! ! D41 D(15,7,9,10) 57.9747 calculate D2E/DX2 analytically ! ! D42 D(15,7,9,11) 173.3221 calculate D2E/DX2 analytically ! ! D43 D(15,7,9,12) -65.983 calculate D2E/DX2 analytically ! ! D44 D(5,7,15,16) 68.4658 calculate D2E/DX2 analytically ! ! D45 D(5,7,15,17) -59.3954 calculate D2E/DX2 analytically ! ! D46 D(5,7,15,19) -170.7122 calculate D2E/DX2 analytically ! ! D47 D(8,7,15,16) -52.776 calculate D2E/DX2 analytically ! ! D48 D(8,7,15,17) 179.3627 calculate D2E/DX2 analytically ! ! D49 D(8,7,15,19) 68.0459 calculate D2E/DX2 analytically ! ! D50 D(9,7,15,16) -170.7682 calculate D2E/DX2 analytically ! ! D51 D(9,7,15,17) 61.3706 calculate D2E/DX2 analytically ! ! D52 D(9,7,15,19) -49.9462 calculate D2E/DX2 analytically ! ! D53 D(7,9,12,1) -0.0176 calculate D2E/DX2 analytically ! ! D54 D(7,9,12,13) 124.0582 calculate D2E/DX2 analytically ! ! D55 D(7,9,12,14) -119.674 calculate D2E/DX2 analytically ! ! D56 D(10,9,12,1) -124.0954 calculate D2E/DX2 analytically ! ! D57 D(10,9,12,13) -0.0195 calculate D2E/DX2 analytically ! ! D58 D(10,9,12,14) 116.2482 calculate D2E/DX2 analytically ! ! D59 D(11,9,12,1) 119.6343 calculate D2E/DX2 analytically ! ! D60 D(11,9,12,13) -116.2898 calculate D2E/DX2 analytically ! ! D61 D(11,9,12,14) -0.0221 calculate D2E/DX2 analytically ! ! D62 D(7,15,17,1) 0.0312 calculate D2E/DX2 analytically ! ! D63 D(7,15,17,18) 102.7058 calculate D2E/DX2 analytically ! ! D64 D(7,15,17,20) -106.155 calculate D2E/DX2 analytically ! ! D65 D(16,15,17,1) -102.6564 calculate D2E/DX2 analytically ! ! D66 D(16,15,17,18) 0.0182 calculate D2E/DX2 analytically ! ! D67 D(16,15,17,20) 151.1573 calculate D2E/DX2 analytically ! ! D68 D(19,15,17,1) 106.1862 calculate D2E/DX2 analytically ! ! D69 D(19,15,17,18) -151.1393 calculate D2E/DX2 analytically ! ! D70 D(19,15,17,20) -0.0001 calculate D2E/DX2 analytically ! ! D71 D(7,15,19,21) -69.0506 calculate D2E/DX2 analytically ! ! D72 D(7,15,19,23) 111.1101 calculate D2E/DX2 analytically ! ! D73 D(16,15,19,21) 26.194 calculate D2E/DX2 analytically ! ! D74 D(16,15,19,23) -153.6453 calculate D2E/DX2 analytically ! ! D75 D(17,15,19,21) 179.2775 calculate D2E/DX2 analytically ! ! D76 D(17,15,19,23) -0.5618 calculate D2E/DX2 analytically ! ! D77 D(1,17,20,22) 69.0443 calculate D2E/DX2 analytically ! ! D78 D(1,17,20,23) -111.1235 calculate D2E/DX2 analytically ! ! D79 D(15,17,20,22) -179.2702 calculate D2E/DX2 analytically ! ! D80 D(15,17,20,23) 0.562 calculate D2E/DX2 analytically ! ! D81 D(18,17,20,22) -26.199 calculate D2E/DX2 analytically ! ! D82 D(18,17,20,23) 153.6332 calculate D2E/DX2 analytically ! ! D83 D(15,19,23,20) 0.9133 calculate D2E/DX2 analytically ! ! D84 D(21,19,23,20) -178.9598 calculate D2E/DX2 analytically ! ! D85 D(17,20,23,19) -0.9134 calculate D2E/DX2 analytically ! ! D86 D(22,20,23,19) 178.9541 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.432712 -1.336999 0.185911 2 1 0 -1.289218 -2.425313 0.086260 3 6 0 -2.373159 -0.672576 -0.600448 4 1 0 -3.000240 -1.225222 -1.314752 5 6 0 -2.355502 0.724055 -0.608711 6 1 0 -2.968571 1.283887 -1.329552 7 6 0 -1.398404 1.373707 0.169891 8 1 0 -1.227367 2.456785 0.057411 9 6 0 -0.980158 0.781616 1.471335 10 1 0 0.040136 1.155493 1.758793 11 1 0 -1.689924 1.164646 2.257320 12 6 0 -0.999189 -0.740320 1.480275 13 1 0 0.011568 -1.136224 1.771906 14 1 0 -1.717886 -1.096255 2.270869 15 6 0 0.235418 0.695360 -1.087186 16 1 0 -0.128079 1.336774 -1.893521 17 6 0 0.218023 -0.714599 -1.078459 18 1 0 -0.161038 -1.356841 -1.876929 19 6 0 1.387519 1.121161 -0.246886 20 6 0 1.359386 -1.158247 -0.232791 21 8 0 1.866892 2.196321 0.075507 22 8 0 1.812234 -2.240815 0.102890 23 8 0 2.033871 -0.023580 0.261864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102247 0.000000 3 C 1.394367 2.172230 0.000000 4 H 2.172930 2.516077 1.099490 0.000000 5 C 2.393932 3.396832 1.396767 2.171143 0.000000 6 H 3.394780 4.310790 2.171141 2.509353 1.099489 7 C 2.710970 3.801509 2.393917 3.394772 1.394384 8 H 3.801509 4.882575 3.396839 4.310810 2.172271 9 C 2.519057 3.506900 2.889188 3.983768 2.494290 10 H 3.294808 4.169739 3.838208 4.935420 3.395629 11 H 3.258086 4.214484 3.465405 4.493117 2.975106 12 C 1.489747 2.206037 2.494351 3.471528 2.889264 13 H 2.154446 2.489016 3.395579 4.313509 3.838099 14 H 2.118096 2.592811 2.975458 3.810215 3.465844 15 C 2.921287 3.666072 2.985437 3.769602 2.634887 16 H 3.629761 4.406935 3.278705 3.892057 2.643402 17 C 2.170471 2.560252 2.635239 3.267076 2.985536 18 H 2.423399 2.503704 2.644070 2.897315 3.279357 19 C 3.766108 4.455714 4.181530 5.089035 3.781378 20 C 2.828971 2.953363 3.781923 4.492378 4.181480 21 O 4.835693 5.596486 5.163866 6.109726 4.523753 22 O 3.369489 3.106980 4.524552 5.118695 5.163997 23 O 3.707834 4.103910 4.537255 5.410354 4.536899 6 7 8 9 10 6 H 0.000000 7 C 2.172975 0.000000 8 H 2.516177 1.102254 0.000000 9 C 3.471460 1.489717 2.206011 0.000000 10 H 4.313546 2.154442 2.488900 1.124017 0.000000 11 H 3.809831 2.118030 2.592910 1.126168 1.800477 12 C 3.983843 2.519045 3.506862 1.522081 2.179880 13 H 4.935302 3.294575 4.169432 2.179902 2.291933 14 H 4.493587 3.258357 4.214748 2.170230 2.902281 15 C 3.266596 2.170201 2.559777 2.833918 2.889542 16 H 2.896421 2.423378 2.503796 3.515181 3.660677 17 C 3.769798 2.920999 3.665655 3.189945 3.402777 18 H 3.892982 3.629937 4.407093 4.056455 4.423887 19 C 4.491566 2.828224 2.951969 2.945075 2.416479 20 C 5.089019 3.765415 4.454656 3.484333 3.325691 21 O 5.117463 3.368644 3.105255 3.472092 2.693291 22 O 6.109952 4.835024 5.595417 4.336494 4.173399 23 O 5.409852 3.706936 4.102399 3.345971 2.757896 11 12 13 14 15 11 H 0.000000 12 C 2.170210 0.000000 13 H 2.902534 1.124019 0.000000 14 H 2.261115 1.126168 1.800436 0.000000 15 C 3.887531 3.190186 3.402825 4.278062 0.000000 16 H 4.438296 4.056556 4.423864 5.078313 1.092574 17 C 4.277762 2.833618 2.888767 3.887339 1.410092 18 H 5.078131 3.514743 3.659572 4.438008 2.234368 19 C 3.967820 3.484906 3.326342 4.571604 1.488203 20 C 4.571080 2.944849 2.415762 3.967588 2.330055 21 O 4.298326 4.337241 4.174429 5.339598 2.503288 22 O 5.338900 3.471711 2.692236 4.297894 3.538891 23 O 4.388664 3.346295 2.758244 4.388896 2.360348 16 17 18 19 20 16 H 0.000000 17 C 2.234332 0.000000 18 H 2.693868 1.092574 0.000000 19 C 2.248318 2.330075 3.345977 0.000000 20 C 3.345999 1.488183 2.248181 2.279625 0.000000 21 O 2.931860 3.538907 4.533152 1.220535 3.406720 22 O 4.533168 2.503284 2.931705 3.406700 1.220535 23 O 3.342196 2.360355 3.342102 1.409620 1.409639 21 22 23 21 O 0.000000 22 O 4.437557 0.000000 23 O 2.233959 2.233948 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 -1.371137 -1.355402 0.133817 2 1 0 -1.212642 -2.441236 0.029934 3 6 0 -2.306914 -0.697646 -0.663640 4 1 0 -2.915538 -1.253460 -1.391326 5 6 0 -2.306356 0.699121 -0.663187 6 1 0 -2.914587 1.255893 -1.390466 7 6 0 -1.370014 1.355568 0.134717 8 1 0 -1.210560 2.441338 0.031560 9 6 0 -0.965523 0.760537 1.439164 10 1 0 0.045316 1.145071 1.745354 11 1 0 -1.692533 1.129946 2.215853 12 6 0 -0.965922 -0.761544 1.438607 13 1 0 0.044811 -1.146861 1.744170 14 1 0 -1.692819 -1.131169 2.215300 15 6 0 0.292095 0.705114 -1.099816 16 1 0 -0.066245 1.347047 -1.908044 17 6 0 0.291956 -0.704979 -1.099883 18 1 0 -0.066238 -1.346821 -1.908247 19 6 0 1.425166 1.139733 -0.238419 20 6 0 1.424929 -1.139892 -0.238540 21 8 0 1.885983 2.218648 0.098177 22 8 0 1.885628 -2.218910 0.097888 23 8 0 2.077307 -0.000163 0.273810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2201015 0.8809060 0.6754405 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 470.5648988706 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: "\\icnas3.cc.ic.ac.uk\hw2413\labs\3rd year\TS lab\diels alder\extended\opt ts exo am1.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) = -0.504198231027E-01 A.U. after 2 cycles NFock= 1 Conv=0.51D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=8.57D-05 Max=1.06D-03 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.49D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.61D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 8 RMS=4.77D-08 Max=5.29D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.40D-09 Max=1.08D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.38D-09 Max=8.76D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 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 -- -1.55557 -1.45668 -1.44457 -1.36912 -1.23239 Alpha occ. eigenvalues -- -1.19013 -1.18109 -0.97164 -0.89235 -0.86947 Alpha occ. eigenvalues -- -0.83227 -0.81029 -0.67968 -0.66425 -0.65439 Alpha occ. eigenvalues -- -0.64681 -0.63204 -0.59051 -0.58328 -0.57027 Alpha occ. eigenvalues -- -0.55532 -0.54827 -0.54276 -0.52983 -0.52325 Alpha occ. eigenvalues -- -0.48019 -0.46964 -0.45537 -0.45530 -0.44545 Alpha occ. eigenvalues -- -0.43245 -0.42544 -0.36669 -0.34275 Alpha virt. eigenvalues -- -0.04045 -0.02012 0.03384 0.05260 0.06310 Alpha virt. eigenvalues -- 0.06702 0.09314 0.10606 0.11564 0.11890 Alpha virt. eigenvalues -- 0.12346 0.12754 0.13249 0.13832 0.14307 Alpha virt. eigenvalues -- 0.14673 0.14740 0.15450 0.15534 0.15769 Alpha virt. eigenvalues -- 0.15896 0.16388 0.17567 0.18171 0.19091 Alpha virt. eigenvalues -- 0.19532 0.22627 0.22979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.080675 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861890 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.149007 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.859924 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148925 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859920 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 4.080753 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861875 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.151522 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892497 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897095 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.151522 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.892505 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897101 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.205126 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.829377 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.205266 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.829379 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 C 3.677296 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 3.677295 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263264 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.263260 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.264528 Mulliken charges: 1 1 C -0.080675 2 H 0.138110 3 C -0.149007 4 H 0.140076 5 C -0.148925 6 H 0.140080 7 C -0.080753 8 H 0.138125 9 C -0.151522 10 H 0.107503 11 H 0.102905 12 C -0.151522 13 H 0.107495 14 H 0.102899 15 C -0.205126 16 H 0.170623 17 C -0.205266 18 H 0.170621 19 C 0.322704 20 C 0.322705 21 O -0.263264 22 O -0.263260 23 O -0.264528 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.057435 3 C -0.008930 5 C -0.008844 7 C 0.057372 9 C 0.058887 12 C 0.058872 15 C -0.034504 17 C -0.034644 19 C 0.322704 20 C 0.322705 21 O -0.263264 22 O -0.263260 23 O -0.264528 APT charges: 1 1 C -0.119257 2 H 0.098351 3 C -0.157241 4 H 0.140649 5 C -0.156909 6 H 0.140660 7 C -0.119617 8 H 0.098391 9 C -0.063187 10 H 0.057120 11 H 0.058144 12 C -0.063188 13 H 0.057114 14 H 0.058149 15 C -0.135906 16 H 0.094452 17 C -0.136285 18 H 0.094457 19 C 1.154931 20 C 1.155033 21 O -0.718135 22 O -0.718151 23 O -0.819593 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020905 3 C -0.016592 5 C -0.016250 7 C -0.021226 9 C 0.052077 12 C 0.052075 15 C -0.041454 17 C -0.041828 19 C 1.154931 20 C 1.155033 21 O -0.718135 22 O -0.718151 23 O -0.819593 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.2717 Y= 0.0006 Z= -1.7789 Tot= 5.5637 N-N= 4.705648988706D+02 E-N=-8.432809328063D+02 KE=-4.715062369234D+01 Exact polarizability: 112.806 0.000 122.733 7.069 0.004 70.263 Approx polarizability: 87.612 -0.001 117.863 8.106 0.007 51.675 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 --- -812.2332 -2.4998 -2.0133 -0.4141 -0.0047 0.6630 Low frequencies --- 0.9207 60.8125 123.8688 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.3308528 16.5372389 8.9825583 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 -- -812.2332 60.8125 123.8688 Red. masses -- 7.0434 4.4890 7.1646 Frc consts -- 2.7378 0.0098 0.0648 IR Inten -- 96.8712 0.5533 0.0411 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.07 -0.16 0.09 0.04 0.12 -0.15 0.06 0.03 2 1 0.04 0.02 -0.05 0.16 0.04 0.22 -0.30 0.04 0.05 3 6 -0.05 0.09 -0.05 0.04 -0.10 0.07 -0.08 0.15 0.02 4 1 -0.18 -0.05 0.18 0.07 -0.20 0.13 -0.15 0.21 0.04 5 6 -0.05 -0.09 -0.05 -0.04 -0.10 -0.07 0.08 0.15 -0.02 6 1 -0.18 0.05 0.18 -0.07 -0.20 -0.13 0.15 0.21 -0.04 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 0.00 0.00 0.00 -0.10 0.18 -0.05 0.05 0.04 0.00 10 1 -0.02 -0.01 0.08 -0.16 0.33 -0.02 0.05 -0.02 0.06 11 1 -0.07 0.03 -0.08 -0.19 0.15 -0.12 0.02 0.09 -0.05 12 6 0.00 0.00 0.00 0.10 0.18 0.05 -0.04 0.04 0.00 13 1 -0.02 0.01 0.08 0.16 0.33 0.02 -0.05 -0.02 -0.06 14 1 -0.07 -0.03 -0.08 0.19 0.15 0.12 -0.02 0.09 0.05 15 6 -0.25 0.13 0.23 0.01 0.03 0.03 -0.01 -0.18 -0.06 16 1 0.28 -0.12 -0.21 0.07 0.07 0.04 0.00 -0.26 -0.13 17 6 -0.25 -0.12 0.23 -0.01 0.03 -0.03 0.01 -0.18 0.06 18 1 0.28 0.12 -0.21 -0.07 0.07 -0.04 0.00 -0.26 0.13 19 6 -0.02 0.00 -0.01 0.00 -0.04 0.09 -0.11 -0.07 0.00 20 6 -0.02 0.00 -0.01 0.00 -0.04 -0.09 0.11 -0.07 0.00 21 8 0.01 0.00 0.00 -0.01 -0.07 0.19 -0.33 -0.01 0.11 22 8 0.01 0.00 0.00 0.01 -0.07 -0.19 0.33 -0.01 -0.11 23 8 -0.01 0.00 -0.03 0.00 -0.08 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- 139.2366 167.4944 218.9419 Red. masses -- 8.3677 14.3970 4.4354 Frc consts -- 0.0956 0.2380 0.1253 IR Inten -- 4.1509 0.3662 0.2172 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.02 0.08 0.00 0.00 0.19 0.11 -0.15 2 1 0.18 0.00 -0.04 0.08 0.00 -0.01 0.17 0.10 -0.16 3 6 0.10 0.00 0.06 0.05 0.00 0.03 0.08 0.09 -0.07 4 1 0.05 0.00 0.10 0.03 0.00 0.05 0.13 0.09 -0.10 5 6 0.10 0.00 0.06 0.05 0.00 0.03 -0.08 0.09 0.07 6 1 0.04 0.00 0.10 0.03 0.00 0.05 -0.13 0.09 0.10 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 0.24 0.00 -0.04 0.10 0.00 -0.01 -0.14 0.04 0.10 10 1 0.24 0.01 -0.05 0.10 0.00 0.00 -0.22 0.20 0.16 11 1 0.26 -0.01 -0.02 0.10 0.00 0.00 -0.24 -0.18 0.11 12 6 0.24 0.00 -0.04 0.10 0.00 -0.01 0.14 0.04 -0.10 13 1 0.24 -0.01 -0.05 0.10 0.00 0.00 0.22 0.20 -0.16 14 1 0.26 0.01 -0.02 0.10 0.00 0.00 0.24 -0.18 -0.11 15 6 0.03 0.00 -0.20 0.01 0.00 -0.09 -0.01 -0.10 0.00 16 1 0.04 0.01 -0.20 0.05 0.00 -0.10 -0.15 -0.09 0.07 17 6 0.03 0.00 -0.20 0.01 0.00 -0.09 0.01 -0.10 0.00 18 1 0.04 -0.01 -0.20 0.05 0.00 -0.10 0.15 -0.09 -0.07 19 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 -0.04 -0.07 -0.03 20 6 -0.11 0.00 -0.03 -0.11 0.00 0.06 0.04 -0.07 0.03 21 8 -0.29 0.01 0.19 0.14 0.00 -0.29 -0.04 -0.05 -0.08 22 8 -0.29 -0.01 0.19 0.14 0.00 -0.29 0.04 -0.05 0.08 23 8 -0.14 0.00 0.00 -0.52 0.00 0.59 0.00 -0.04 0.00 7 8 9 A A A Frequencies -- 234.7748 257.8575 359.4731 Red. masses -- 3.8326 1.9109 3.0030 Frc consts -- 0.1245 0.0749 0.2286 IR Inten -- 3.3488 0.1315 2.8073 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.10 0.09 0.03 -0.03 0.10 0.03 -0.04 2 1 0.09 0.00 0.13 0.15 0.03 -0.02 0.23 0.06 -0.12 3 6 0.22 0.00 -0.08 0.07 -0.02 -0.05 -0.08 0.00 0.12 4 1 0.39 0.00 -0.22 0.16 -0.03 -0.12 -0.20 -0.01 0.24 5 6 0.22 0.00 -0.08 -0.07 -0.02 0.05 -0.08 0.00 0.12 6 1 0.39 0.00 -0.22 -0.16 -0.03 0.12 -0.20 0.01 0.24 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 0.13 -0.15 0.03 0.02 0.23 -0.06 -0.12 9 6 -0.13 0.00 0.16 0.13 0.04 -0.04 -0.14 0.00 0.05 10 1 -0.15 -0.01 0.27 0.27 -0.11 -0.28 -0.20 0.00 0.24 11 1 -0.23 0.01 0.05 0.41 0.20 0.14 -0.33 0.01 -0.12 12 6 -0.13 0.00 0.16 -0.13 0.04 0.04 -0.14 0.00 0.05 13 1 -0.15 0.01 0.26 -0.27 -0.11 0.29 -0.20 0.00 0.24 14 1 -0.23 -0.01 0.05 -0.41 0.20 -0.14 -0.33 -0.01 -0.12 15 6 -0.04 0.00 -0.02 0.01 -0.01 -0.01 0.09 0.00 -0.13 16 1 -0.04 0.00 -0.02 -0.04 -0.01 0.01 0.08 0.01 -0.12 17 6 -0.04 0.00 -0.02 -0.01 -0.01 0.01 0.09 0.00 -0.13 18 1 -0.04 0.00 -0.02 0.04 -0.01 -0.01 0.08 -0.01 -0.12 19 6 -0.04 0.00 -0.04 0.00 -0.01 -0.01 0.04 0.00 -0.06 20 6 -0.04 0.00 -0.04 0.00 -0.01 0.01 0.04 0.00 -0.05 21 8 -0.06 0.02 -0.07 -0.03 -0.01 0.03 0.03 -0.02 0.03 22 8 -0.06 -0.02 -0.07 0.03 -0.01 -0.03 0.03 0.02 0.03 23 8 -0.02 0.00 -0.06 0.00 -0.01 0.00 -0.02 0.00 0.01 10 11 12 A A A Frequencies -- 390.6314 446.5981 500.8346 Red. masses -- 11.0359 7.0443 2.1241 Frc consts -- 0.9922 0.8278 0.3139 IR Inten -- 19.5844 0.0300 0.0480 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.05 -0.10 -0.01 0.05 0.08 0.03 -0.07 2 1 -0.12 -0.03 0.10 -0.02 0.01 0.05 0.10 0.03 -0.08 3 6 0.06 0.00 -0.06 0.04 0.00 -0.06 -0.13 -0.02 0.13 4 1 0.15 0.00 -0.13 0.14 0.04 -0.18 -0.42 -0.06 0.40 5 6 0.06 0.00 -0.06 -0.04 0.00 0.06 0.13 -0.02 -0.13 6 1 0.15 0.00 -0.13 -0.14 0.04 0.18 0.42 -0.06 -0.40 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 0.02 0.01 -0.05 -0.10 0.03 0.08 9 6 0.03 0.00 0.02 0.05 0.07 0.00 0.02 0.00 0.02 10 1 0.06 -0.01 -0.05 0.05 0.03 0.05 0.08 -0.04 -0.11 11 1 0.10 0.01 0.08 0.04 0.14 -0.04 0.17 0.01 0.16 12 6 0.03 0.00 0.02 -0.05 0.07 0.00 -0.02 0.00 -0.02 13 1 0.06 0.01 -0.05 -0.05 0.03 -0.05 -0.08 -0.04 0.11 14 1 0.10 -0.01 0.08 -0.04 0.14 0.04 -0.17 0.01 -0.16 15 6 -0.16 0.02 -0.10 -0.21 0.02 0.29 0.00 0.01 0.04 16 1 -0.20 -0.02 -0.12 -0.10 0.17 0.34 -0.02 0.07 0.09 17 6 -0.16 -0.02 -0.10 0.21 0.02 -0.29 0.00 0.01 -0.04 18 1 -0.20 0.02 -0.12 0.10 0.17 -0.34 0.02 0.07 -0.09 19 6 -0.13 0.01 -0.12 -0.14 -0.07 0.26 -0.01 -0.02 0.04 20 6 -0.13 -0.01 -0.12 0.14 -0.07 -0.26 0.01 -0.02 -0.04 21 8 0.31 -0.28 0.25 -0.02 0.01 -0.15 -0.02 0.01 -0.03 22 8 0.31 0.28 0.25 0.02 0.01 0.15 0.02 0.01 0.03 23 8 -0.24 0.00 -0.16 0.00 -0.06 0.00 0.00 -0.02 0.00 13 14 15 A A A Frequencies -- 554.9161 581.9386 601.5196 Red. masses -- 6.2295 5.5739 5.5635 Frc consts -- 1.1302 1.1122 1.1860 IR Inten -- 17.4562 0.4697 1.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.03 -0.10 -0.07 -0.12 -0.03 0.31 0.04 2 1 0.01 0.01 -0.02 0.01 -0.07 0.10 -0.03 0.30 0.06 3 6 0.05 0.02 0.00 -0.12 -0.18 -0.16 -0.14 0.02 -0.16 4 1 0.15 0.00 -0.08 -0.19 -0.03 -0.21 0.03 -0.19 -0.13 5 6 -0.05 0.02 0.00 0.12 -0.18 0.16 -0.14 -0.02 -0.16 6 1 -0.15 0.00 0.08 0.19 -0.03 0.21 0.03 0.19 -0.13 7 6 -0.01 0.00 -0.03 0.10 -0.07 0.12 -0.04 -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 -0.02 -0.05 -0.05 0.05 0.21 0.21 0.05 -0.03 0.18 10 1 -0.03 -0.02 -0.04 0.02 0.19 0.32 0.12 0.02 -0.08 11 1 -0.05 -0.05 -0.07 -0.01 0.14 0.19 0.22 0.13 0.24 12 6 0.02 -0.05 0.05 -0.05 0.21 -0.21 0.05 0.03 0.18 13 1 0.03 -0.02 0.04 -0.02 0.19 -0.32 0.12 -0.02 -0.08 14 1 0.05 -0.05 0.07 0.01 0.14 -0.19 0.22 -0.13 0.24 15 6 0.19 0.14 0.01 0.05 0.01 -0.02 0.04 0.01 -0.04 16 1 0.35 0.34 0.10 0.04 0.03 0.00 0.03 0.00 -0.04 17 6 -0.19 0.14 -0.01 -0.06 0.01 0.02 0.04 -0.01 -0.04 18 1 -0.35 0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 -0.04 19 6 0.23 -0.13 0.06 0.07 -0.01 -0.03 0.09 0.00 -0.09 20 6 -0.23 -0.13 -0.06 -0.07 -0.01 0.03 0.09 0.00 -0.09 21 8 -0.18 0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 0.02 22 8 0.18 0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 0.02 23 8 0.00 -0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 0.07 16 17 18 A A A Frequencies -- 674.2523 698.0922 734.5223 Red. masses -- 6.7831 12.1762 6.0664 Frc consts -- 1.8169 3.4961 1.9284 IR Inten -- 9.2721 0.8704 4.8236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.13 0.02 -0.01 0.02 0.00 0.04 0.00 -0.02 2 1 -0.23 -0.17 0.13 -0.01 0.02 -0.01 -0.12 -0.04 0.10 3 6 0.05 0.01 0.03 -0.01 0.00 0.00 0.01 0.00 -0.01 4 1 -0.07 0.06 0.07 -0.02 -0.01 0.01 0.03 0.00 -0.03 5 6 0.05 -0.01 0.03 -0.01 0.00 0.00 -0.01 0.00 0.01 6 1 -0.06 -0.06 0.07 -0.02 0.01 0.01 -0.03 0.00 0.03 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 -0.06 0.01 -0.04 0.00 0.00 0.01 0.01 0.00 0.01 10 1 0.02 -0.09 -0.14 0.00 0.00 0.00 0.01 -0.01 0.01 11 1 0.05 0.02 0.04 0.01 0.00 0.01 0.04 0.00 0.04 12 6 -0.06 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 -0.01 13 1 0.02 0.09 -0.14 0.00 0.00 0.00 -0.01 -0.01 -0.01 14 1 0.05 -0.02 0.04 0.01 0.00 0.01 -0.04 0.00 -0.04 15 6 -0.05 0.03 0.09 0.11 0.03 0.05 0.23 -0.20 -0.07 16 1 -0.29 -0.08 0.12 -0.01 -0.25 -0.13 0.42 -0.22 -0.16 17 6 -0.05 -0.03 0.09 0.11 -0.03 0.05 -0.23 -0.20 0.07 18 1 -0.29 0.08 0.12 -0.01 0.25 -0.13 -0.42 -0.22 0.16 19 6 0.27 0.03 -0.33 -0.05 0.39 0.04 -0.09 0.06 0.30 20 6 0.27 -0.03 -0.33 -0.05 -0.39 0.04 0.09 0.06 -0.30 21 8 -0.05 0.05 0.08 0.13 0.38 0.07 0.09 0.11 -0.02 22 8 -0.05 -0.05 0.08 0.13 -0.38 0.07 -0.09 0.11 0.02 23 8 -0.13 0.00 0.16 -0.31 0.00 -0.27 0.00 0.03 0.00 19 20 21 A A A Frequencies -- 771.5703 802.3884 819.7968 Red. masses -- 5.8266 1.1456 1.2140 Frc consts -- 2.0437 0.4346 0.4807 IR Inten -- 7.5742 72.0991 0.3784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 2 1 0.19 0.06 -0.10 0.40 0.09 -0.26 0.03 -0.03 -0.01 3 6 -0.04 -0.03 -0.02 -0.04 -0.01 0.05 0.01 0.01 0.01 4 1 0.01 -0.01 -0.07 0.33 0.06 -0.32 -0.05 0.03 0.04 5 6 0.04 -0.03 0.02 -0.04 0.01 0.05 0.01 -0.01 0.01 6 1 -0.01 -0.01 0.07 0.33 -0.06 -0.32 -0.05 -0.02 0.04 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 0.02 -0.01 0.00 -0.01 0.01 -0.02 -0.08 0.00 0.02 10 1 -0.01 -0.03 0.10 0.03 -0.04 -0.08 0.15 -0.27 -0.31 11 1 -0.05 -0.02 -0.06 0.06 0.03 0.03 0.32 0.26 0.24 12 6 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.08 0.00 0.02 13 1 0.01 -0.03 -0.10 0.03 0.04 -0.08 0.15 0.27 -0.31 14 1 0.05 -0.02 0.06 0.06 -0.03 0.03 0.32 -0.26 0.24 15 6 0.02 0.24 -0.23 -0.02 -0.01 0.03 0.01 0.01 -0.02 16 1 0.23 0.22 -0.34 -0.14 0.00 0.09 0.22 -0.04 -0.16 17 6 -0.02 0.24 0.23 -0.02 0.01 0.03 0.01 -0.01 -0.02 18 1 -0.24 0.22 0.34 -0.14 0.00 0.09 0.22 0.04 -0.16 19 6 -0.25 -0.05 0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 20 6 0.25 -0.05 -0.08 0.01 0.00 -0.01 -0.01 0.00 0.01 21 8 -0.03 -0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.03 -0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 877.6204 891.9634 971.0942 Red. masses -- 1.5093 1.1531 1.4851 Frc consts -- 0.6849 0.5405 0.8251 IR Inten -- 1.2874 13.6296 1.0215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.08 0.01 -0.01 -0.02 0.01 -0.01 -0.05 0.01 2 1 0.51 0.18 -0.28 -0.24 -0.06 0.09 0.18 -0.01 -0.15 3 6 -0.08 -0.04 -0.02 -0.05 0.01 0.04 0.00 0.03 0.09 4 1 0.05 -0.01 -0.15 0.29 0.06 -0.28 0.25 0.03 -0.13 5 6 0.08 -0.04 0.02 -0.05 -0.01 0.04 0.00 0.03 -0.09 6 1 -0.05 -0.01 0.15 0.29 -0.06 -0.28 -0.25 0.03 0.13 7 6 0.03 0.08 -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 -0.18 -0.01 0.15 9 6 0.03 -0.02 -0.06 0.02 0.01 0.00 -0.02 0.02 0.07 10 1 -0.03 -0.03 0.11 -0.04 0.08 0.07 0.02 0.02 -0.05 11 1 -0.14 -0.03 -0.19 -0.06 -0.09 -0.02 0.11 0.00 0.18 12 6 -0.03 -0.02 0.06 0.02 -0.01 0.00 0.02 0.02 -0.07 13 1 0.03 -0.03 -0.11 -0.04 -0.08 0.07 -0.02 0.02 0.05 14 1 0.14 -0.03 0.19 -0.06 0.09 -0.02 -0.11 0.00 -0.18 15 6 0.00 -0.04 0.02 0.00 0.02 -0.01 -0.06 0.01 0.02 16 1 0.02 -0.07 -0.02 0.38 -0.09 -0.28 0.41 -0.16 -0.32 17 6 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.06 0.01 -0.02 18 1 -0.02 -0.07 0.02 0.38 0.09 -0.28 -0.41 -0.16 0.32 19 6 0.02 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 0.00 20 6 -0.02 0.00 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 21 8 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 22 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 976.7764 984.8610 996.8765 Red. masses -- 1.3220 1.4601 2.0538 Frc consts -- 0.7432 0.8344 1.2025 IR Inten -- 0.0545 2.7305 0.1068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.03 -0.01 -0.01 0.01 0.02 0.14 -0.01 2 1 0.37 0.05 -0.28 0.15 0.03 -0.07 -0.34 0.05 0.28 3 6 0.02 0.00 -0.05 0.10 0.01 -0.09 -0.07 -0.07 -0.07 4 1 -0.20 0.00 0.13 -0.41 -0.04 0.39 0.02 -0.11 -0.11 5 6 0.02 0.01 -0.05 -0.10 0.01 0.09 0.07 -0.07 0.07 6 1 -0.20 0.00 0.14 0.41 -0.04 -0.39 -0.02 -0.11 0.11 7 6 -0.07 0.04 0.03 0.01 -0.01 -0.01 -0.02 0.14 0.01 8 1 0.37 -0.06 -0.28 -0.15 0.03 0.07 0.34 0.05 -0.28 9 6 0.03 0.03 0.03 0.01 0.00 0.00 -0.06 -0.05 -0.03 10 1 -0.04 0.17 0.05 0.00 0.00 0.04 0.02 -0.11 -0.18 11 1 -0.03 -0.15 0.06 -0.03 -0.01 -0.04 0.08 -0.14 0.13 12 6 0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 -0.05 0.03 13 1 -0.04 -0.17 0.05 0.00 0.00 -0.04 -0.02 -0.11 0.18 14 1 -0.03 0.15 0.06 0.03 0.00 0.04 -0.08 -0.14 -0.13 15 6 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.05 0.01 0.04 16 1 0.26 -0.17 -0.23 0.24 -0.13 -0.22 0.29 -0.11 -0.22 17 6 -0.01 0.00 0.03 0.04 0.00 -0.01 0.05 0.01 -0.04 18 1 0.26 0.17 -0.23 -0.24 -0.13 0.22 -0.28 -0.11 0.22 19 6 0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 -0.01 20 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.01 21 8 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 8 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1059.1628 1063.8822 1068.9866 Red. masses -- 1.6385 2.0728 2.1177 Frc consts -- 1.0830 1.3823 1.4258 IR Inten -- 0.0544 1.9142 19.0180 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 -0.03 0.01 -0.06 -0.07 0.01 0.02 0.00 2 1 -0.17 -0.03 0.17 -0.30 -0.08 -0.41 -0.06 0.00 0.06 3 6 0.02 0.00 0.05 -0.01 0.02 -0.02 0.00 0.00 0.02 4 1 0.13 -0.15 0.07 -0.06 0.16 -0.09 0.08 -0.08 0.02 5 6 -0.02 0.00 -0.05 -0.01 -0.02 -0.02 0.00 0.00 -0.02 6 1 -0.13 -0.15 -0.07 -0.06 -0.16 -0.09 -0.08 -0.08 -0.02 7 6 -0.06 0.03 0.03 0.01 0.06 -0.07 -0.01 0.02 0.00 8 1 0.17 -0.03 -0.17 -0.30 0.08 -0.41 0.06 0.00 -0.06 9 6 0.13 0.00 0.02 0.03 0.14 0.12 0.03 0.00 0.02 10 1 0.01 -0.11 0.45 0.01 0.18 0.08 0.01 -0.07 0.14 11 1 -0.21 -0.04 -0.24 0.04 0.18 0.08 -0.03 -0.03 -0.02 12 6 -0.13 0.00 -0.02 0.03 -0.14 0.12 -0.03 0.00 -0.02 13 1 -0.01 -0.11 -0.45 0.01 -0.18 0.08 -0.01 -0.07 -0.14 14 1 0.21 -0.05 0.24 0.04 -0.18 0.08 0.03 -0.04 0.02 15 6 0.00 0.00 0.04 -0.01 0.01 -0.04 -0.08 0.03 -0.08 16 1 0.22 0.03 -0.04 -0.12 0.17 0.15 -0.46 -0.38 -0.23 17 6 0.00 0.00 -0.04 -0.01 -0.01 -0.03 0.08 0.03 0.08 18 1 -0.22 0.03 0.04 -0.12 -0.17 0.15 0.46 -0.38 0.23 19 6 0.00 0.00 -0.02 0.00 0.01 0.01 0.03 0.03 0.05 20 6 0.00 0.00 0.03 0.00 -0.01 0.01 -0.03 0.03 -0.05 21 8 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 22 8 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.07 0.00 23 8 0.00 0.03 0.00 0.01 0.00 0.01 0.00 -0.18 0.00 31 32 33 A A A Frequencies -- 1095.9752 1099.5844 1101.8790 Red. masses -- 1.1729 5.1475 1.6991 Frc consts -- 0.8301 3.6669 1.2154 IR Inten -- 3.2162 2.8549 9.3752 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.08 -0.08 2 1 0.13 0.01 0.04 -0.15 0.00 -0.09 -0.15 -0.11 -0.02 3 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.05 0.00 -0.01 4 1 -0.01 0.00 0.01 0.01 0.03 -0.02 -0.15 0.36 -0.20 5 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.05 0.00 0.01 6 1 -0.01 0.00 0.01 0.02 -0.03 -0.02 0.15 0.36 0.20 7 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.06 -0.08 0.08 8 1 0.13 -0.01 0.04 -0.15 0.00 -0.09 0.15 -0.11 0.02 9 6 0.00 -0.02 -0.01 0.00 0.02 0.01 0.02 0.01 -0.10 10 1 -0.02 0.03 -0.03 0.01 0.00 0.01 -0.07 0.26 -0.12 11 1 0.01 -0.11 0.05 0.00 0.10 -0.04 -0.12 0.17 -0.27 12 6 0.00 0.02 -0.01 0.00 -0.02 0.01 -0.02 0.01 0.10 13 1 -0.02 -0.03 -0.03 0.01 0.00 0.01 0.07 0.26 0.12 14 1 0.01 0.11 0.04 0.00 -0.10 -0.04 0.12 0.17 0.27 15 6 -0.05 0.03 -0.03 0.23 -0.01 0.20 -0.04 0.02 0.01 16 1 0.32 0.56 0.22 0.36 0.22 0.33 0.11 -0.09 -0.14 17 6 -0.05 -0.03 -0.03 0.23 0.01 0.20 0.03 0.02 -0.01 18 1 0.32 -0.56 0.22 0.36 -0.22 0.33 -0.11 -0.09 0.14 19 6 0.03 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.01 0.00 20 6 0.03 0.00 0.00 -0.01 0.07 -0.04 0.00 0.01 0.00 21 8 0.01 0.03 0.01 -0.06 -0.13 -0.04 0.00 0.01 0.00 22 8 0.01 -0.03 0.01 -0.06 0.13 -0.04 0.00 0.01 0.00 23 8 -0.02 0.00 -0.01 -0.23 0.00 -0.17 0.00 -0.03 0.00 34 35 36 A A A Frequencies -- 1160.6301 1167.4968 1182.3689 Red. masses -- 1.1602 1.1564 1.2247 Frc consts -- 0.9208 0.9287 1.0087 IR Inten -- 1.3458 3.2310 0.6746 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 0.01 0.00 -0.01 -0.02 0.04 0.04 2 1 0.12 -0.02 0.08 -0.06 0.00 -0.12 -0.20 0.06 -0.38 3 6 -0.03 -0.03 -0.03 0.00 -0.01 0.00 0.04 0.02 0.03 4 1 -0.03 -0.01 -0.04 0.01 -0.03 0.01 0.21 -0.41 0.22 5 6 -0.03 0.03 -0.03 0.00 -0.01 0.00 0.04 -0.02 0.03 6 1 -0.03 0.01 -0.04 -0.01 -0.03 -0.01 0.21 0.41 0.22 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 -0.05 -0.38 9 6 0.05 0.00 0.02 -0.08 0.00 0.02 -0.01 0.02 -0.05 10 1 0.09 -0.35 0.29 0.07 -0.41 0.08 0.02 -0.08 -0.01 11 1 -0.09 0.38 -0.29 -0.02 0.51 -0.17 -0.05 0.10 -0.12 12 6 0.05 0.00 0.02 0.08 0.00 -0.02 -0.01 -0.02 -0.05 13 1 0.09 0.35 0.30 -0.07 -0.41 -0.08 0.02 0.08 -0.01 14 1 -0.09 -0.39 -0.29 0.02 0.51 0.17 -0.05 -0.10 -0.12 15 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 16 1 0.09 0.03 -0.01 0.02 0.00 -0.01 0.08 0.03 -0.02 17 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 18 1 0.09 -0.03 -0.01 -0.02 0.00 0.01 0.08 -0.03 -0.02 19 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1198.7044 1203.1021 1208.2773 Red. masses -- 1.4768 1.5018 2.0290 Frc consts -- 1.2502 1.2807 1.7452 IR Inten -- 91.9275 0.8593 162.8482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.03 0.09 0.02 -0.02 0.01 -0.01 2 1 0.31 -0.01 0.47 -0.11 0.10 -0.22 -0.25 0.01 -0.42 3 6 0.00 0.02 0.01 0.07 0.05 0.04 0.00 -0.01 -0.01 4 1 -0.11 0.27 -0.09 -0.21 0.55 -0.10 0.10 -0.26 0.09 5 6 0.00 0.02 -0.01 0.07 -0.05 0.04 0.00 -0.01 0.01 6 1 0.11 0.27 0.09 -0.21 -0.55 -0.10 -0.10 -0.25 -0.09 7 6 -0.01 -0.01 -0.02 -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 0.01 0.42 9 6 -0.01 -0.01 0.01 0.00 -0.04 -0.03 0.01 0.01 -0.01 10 1 0.03 -0.18 0.06 0.01 -0.06 -0.04 -0.04 0.19 -0.07 11 1 0.01 -0.04 0.04 -0.07 0.10 -0.15 0.01 -0.02 0.01 12 6 0.01 -0.01 -0.01 0.00 0.04 -0.03 -0.01 0.01 0.01 13 1 -0.03 -0.18 -0.06 0.01 0.06 -0.04 0.04 0.19 0.07 14 1 -0.01 -0.04 -0.04 -0.07 -0.10 -0.15 -0.01 -0.02 -0.01 15 6 0.01 -0.02 0.02 -0.02 -0.01 0.00 0.01 -0.03 0.02 16 1 0.11 0.12 0.08 0.07 0.01 -0.03 0.21 0.21 0.11 17 6 -0.01 -0.02 -0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 18 1 -0.11 0.12 -0.08 0.07 -0.01 -0.03 -0.21 0.21 -0.11 19 6 -0.05 0.07 -0.05 0.00 0.00 0.00 -0.08 0.10 -0.07 20 6 0.05 0.07 0.05 0.00 0.00 0.00 0.08 0.10 0.07 21 8 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 22 8 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 23 8 0.00 -0.12 0.00 0.00 0.00 0.01 0.00 -0.18 0.00 40 41 42 A A A Frequencies -- 1242.7672 1303.9883 1335.8946 Red. masses -- 1.1072 2.6347 1.3208 Frc consts -- 1.0075 2.6395 1.3887 IR Inten -- 3.2034 0.0548 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.02 0.07 2 1 0.12 0.01 0.23 -0.03 0.00 0.00 -0.20 0.02 -0.31 3 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 -0.06 0.02 4 1 0.03 -0.04 0.04 -0.03 0.07 -0.02 -0.18 0.39 -0.14 5 6 0.02 0.01 0.02 0.00 -0.01 0.00 -0.03 -0.06 -0.02 6 1 0.03 0.04 0.04 0.03 0.07 0.02 0.18 0.39 0.14 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 0.00 0.05 0.00 0.00 0.01 0.00 0.01 0.05 -0.01 10 1 -0.06 0.40 -0.28 0.01 -0.05 0.02 0.05 -0.23 0.16 11 1 -0.07 0.36 -0.22 -0.02 -0.03 0.00 0.02 -0.22 0.12 12 6 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 0.05 0.01 13 1 -0.06 -0.40 -0.28 -0.01 -0.05 -0.02 -0.05 -0.23 -0.16 14 1 -0.07 -0.36 -0.22 0.02 -0.03 0.00 -0.02 -0.22 -0.12 15 6 -0.01 -0.01 0.00 -0.17 -0.09 -0.16 0.01 0.00 0.01 16 1 0.05 0.00 -0.02 0.21 0.57 0.21 -0.02 -0.03 0.00 17 6 -0.01 0.01 0.00 0.17 -0.09 0.16 -0.01 0.00 -0.01 18 1 0.05 0.00 -0.02 -0.21 0.57 -0.21 0.02 -0.03 0.00 19 6 0.00 0.00 0.00 0.07 -0.03 0.05 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.02 0.05 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 -0.02 0.05 -0.02 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1391.5470 1401.5510 1409.4524 Red. masses -- 8.1507 1.1166 3.5040 Frc consts -- 9.2990 1.2924 4.1013 IR Inten -- 220.4183 5.3860 1.5233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.02 0.02 -0.01 0.09 0.04 2 1 -0.01 0.01 -0.02 0.00 0.02 0.01 0.14 0.07 0.35 3 6 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.03 0.01 4 1 0.00 0.00 0.02 -0.03 0.06 -0.02 -0.04 0.11 0.01 5 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.03 0.01 6 1 0.00 0.00 0.02 0.03 0.06 0.02 -0.04 -0.11 0.01 7 6 -0.01 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 0.00 -0.02 -0.01 -0.01 -0.06 -0.03 -0.03 0.29 -0.12 10 1 -0.06 0.04 0.13 -0.23 0.24 0.40 0.05 -0.27 0.27 11 1 0.10 0.08 0.05 0.35 0.26 0.19 0.07 -0.19 0.18 12 6 0.00 0.02 -0.01 0.01 -0.06 0.03 -0.03 -0.29 -0.12 13 1 -0.06 -0.04 0.13 0.23 0.24 -0.39 0.05 0.27 0.27 14 1 0.10 -0.08 0.05 -0.35 0.25 -0.19 0.07 0.19 0.19 15 6 -0.11 -0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.23 -0.25 -0.20 0.00 0.01 0.00 0.01 -0.01 -0.02 17 6 -0.11 0.02 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.23 0.25 -0.20 0.00 0.01 0.00 0.01 0.01 -0.02 19 6 0.33 -0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.33 0.22 0.26 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 8 -0.26 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 1415.2107 1442.4518 1470.7790 Red. masses -- 1.1210 2.2881 6.0546 Frc consts -- 1.3228 2.8050 7.7167 IR Inten -- 3.2458 2.8759 95.6643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.02 0.07 0.08 0.02 -0.06 0.18 2 1 0.00 0.01 -0.01 -0.05 0.07 -0.03 0.13 -0.01 -0.11 3 6 0.01 0.01 0.01 0.03 -0.05 0.02 -0.07 0.15 -0.06 4 1 0.01 0.00 0.01 -0.11 0.23 -0.07 0.01 0.06 -0.06 5 6 0.01 -0.01 0.01 -0.03 -0.05 -0.02 -0.07 -0.15 -0.06 6 1 0.01 0.00 0.01 0.11 0.23 0.07 0.01 -0.06 -0.06 7 6 0.00 -0.01 0.00 -0.02 0.08 -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 -0.04 -0.05 0.05 -0.10 0.17 0.00 -0.01 -0.06 10 1 -0.23 0.23 0.40 0.02 0.33 -0.32 -0.02 0.11 -0.08 11 1 0.35 0.25 0.19 -0.15 0.28 -0.23 -0.04 0.19 -0.17 12 6 -0.01 0.04 -0.05 -0.05 -0.10 -0.17 0.00 0.01 -0.06 13 1 -0.23 -0.24 0.40 -0.02 0.33 0.32 -0.02 -0.11 -0.08 14 1 0.35 -0.26 0.19 0.15 0.28 0.23 -0.04 -0.19 -0.17 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 -0.03 16 1 0.02 0.01 0.01 -0.02 0.00 0.01 -0.37 0.07 -0.07 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 -0.03 18 1 0.02 -0.01 0.01 0.02 0.00 -0.01 -0.37 -0.07 -0.07 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 0.03 20 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 1544.1576 1665.7054 1691.7868 Red. masses -- 4.5793 9.5869 8.3915 Frc consts -- 6.4332 15.6720 14.1508 IR Inten -- 1.9084 14.3264 17.1311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.01 -0.22 0.11 -0.12 0.16 0.26 -0.13 0.31 2 1 0.25 0.05 0.29 0.10 -0.10 0.08 -0.04 -0.15 -0.13 3 6 0.09 0.23 0.08 -0.14 0.44 -0.12 -0.25 0.19 -0.23 4 1 0.26 -0.15 0.23 0.08 0.02 0.00 0.02 -0.31 -0.03 5 6 0.09 -0.24 0.08 -0.14 -0.44 -0.12 0.25 0.19 0.23 6 1 0.26 0.15 0.23 0.08 -0.02 0.00 -0.02 -0.31 0.03 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 0.03 -0.03 0.08 0.00 -0.02 -0.03 0.03 -0.01 0.08 10 1 0.03 -0.12 0.13 0.01 0.08 -0.11 -0.01 -0.05 0.15 11 1 0.00 -0.08 0.05 -0.04 0.08 -0.08 0.03 -0.01 0.04 12 6 0.03 0.03 0.08 0.00 0.02 -0.03 -0.03 -0.01 -0.08 13 1 0.03 0.12 0.13 0.01 -0.08 -0.11 0.01 -0.05 -0.15 14 1 0.00 0.08 0.05 -0.04 -0.08 -0.08 -0.03 -0.01 -0.04 15 6 0.01 0.07 0.00 0.01 -0.33 -0.03 -0.01 0.00 0.01 16 1 -0.07 0.02 -0.01 0.09 -0.05 0.18 -0.01 0.00 0.00 17 6 0.01 -0.07 0.00 0.01 0.33 -0.03 0.01 0.00 -0.01 18 1 -0.07 -0.02 -0.01 0.09 0.05 0.18 0.01 0.00 0.00 19 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 21 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6486 2176.0276 2980.7295 Red. masses -- 13.1566 12.8709 1.0869 Frc consts -- 34.1407 35.9078 5.6898 IR Inten -- 632.3290 202.2904 0.0432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.00 -0.06 0.00 0.02 10 1 -0.01 0.00 -0.01 -0.01 0.01 0.00 0.40 0.16 0.14 11 1 0.00 0.00 -0.01 0.00 0.01 0.00 0.34 -0.18 -0.38 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 -0.02 13 1 0.01 0.00 0.01 -0.01 -0.01 0.00 -0.40 0.16 -0.14 14 1 0.00 0.00 0.01 0.00 -0.01 0.00 -0.34 -0.18 0.38 15 6 -0.03 -0.04 -0.03 -0.05 0.01 -0.04 0.00 0.00 0.00 16 1 0.00 0.02 0.03 -0.02 0.07 -0.04 0.00 0.00 0.00 17 6 0.03 -0.04 0.03 -0.05 -0.01 -0.04 0.00 0.00 0.00 18 1 0.00 0.02 -0.03 -0.02 -0.07 -0.04 0.00 0.00 0.00 19 6 0.26 0.49 0.19 0.23 0.53 0.17 0.00 0.00 0.00 20 6 -0.26 0.49 -0.19 0.23 -0.53 0.17 0.00 0.00 0.00 21 8 -0.15 -0.34 -0.11 -0.14 -0.31 -0.10 0.00 0.00 0.00 22 8 0.15 -0.34 0.11 -0.14 0.31 -0.10 0.00 0.00 0.00 23 8 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4048 3071.9372 3073.1735 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8138 5.8262 5.8520 IR Inten -- 17.1023 11.7121 4.7071 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 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.06 0.00 -0.02 -0.02 -0.02 -0.03 -0.01 -0.03 -0.03 10 1 -0.38 -0.16 -0.14 0.50 0.18 0.14 0.49 0.17 0.13 11 1 -0.34 0.19 0.39 -0.30 0.13 0.30 -0.31 0.14 0.31 12 6 0.06 0.00 -0.02 -0.02 0.02 -0.03 0.01 -0.03 0.03 13 1 -0.38 0.16 -0.13 0.50 -0.18 0.13 -0.49 0.18 -0.13 14 1 -0.34 -0.19 0.39 -0.30 -0.13 0.30 0.31 0.14 -0.31 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.2028 3166.3705 3186.6445 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3684 6.3681 6.4457 IR Inten -- 57.6799 4.6894 32.5386 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.01 -0.06 0.00 0.00 -0.01 0.00 2 1 -0.10 0.67 0.07 -0.10 0.69 0.07 -0.02 0.11 0.01 3 6 0.00 0.00 0.01 0.01 0.00 0.01 -0.03 -0.03 -0.04 4 1 -0.06 -0.06 -0.07 -0.08 -0.08 -0.10 0.39 0.35 0.46 5 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.03 -0.03 0.04 6 1 0.06 -0.06 0.07 -0.08 0.08 -0.10 -0.39 0.35 -0.46 7 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 -0.01 0.00 8 1 0.11 0.70 -0.07 -0.10 -0.67 0.07 0.02 0.11 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 11 1 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 -0.01 0.00 0.00 -0.01 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 1 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8449 3224.5368 3230.6339 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5410 6.6198 6.6848 IR Inten -- 59.2447 46.3238 82.8221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 3 6 -0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.38 0.35 0.45 0.00 0.00 0.00 0.01 0.01 0.01 5 6 -0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.38 -0.35 0.45 0.00 0.00 0.00 0.01 -0.01 0.01 7 6 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 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 -0.01 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 -0.02 0.04 -0.04 -0.02 0.04 -0.04 16 1 -0.01 0.02 -0.02 0.24 -0.41 0.52 0.23 -0.41 0.52 17 6 0.00 0.00 0.00 0.02 0.04 0.04 -0.02 -0.04 -0.04 18 1 -0.01 -0.02 -0.02 -0.24 -0.41 -0.52 0.23 0.41 0.52 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.172992048.733122671.94708 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) 0.05856 0.04228 0.03242 Rotational constants (GHZ): 1.22010 0.88091 0.67544 1 imaginary frequencies ignored. Zero-point vibrational energy 486510.5 (Joules/Mol) 116.27881 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.50 178.22 200.33 240.99 315.01 (Kelvin) 337.79 371.00 517.20 562.03 642.55 720.59 798.40 837.28 865.45 970.10 1004.40 1056.81 1110.12 1154.46 1179.50 1262.70 1283.33 1397.19 1405.36 1416.99 1434.28 1523.90 1530.69 1538.03 1576.86 1582.05 1585.36 1669.89 1679.77 1701.16 1724.67 1730.99 1738.44 1788.06 1876.15 1922.05 2002.12 2016.52 2027.89 2036.17 2075.36 2116.12 2221.70 2396.58 2434.10 3019.48 3130.81 4288.60 4321.22 4419.83 4421.61 4554.02 4555.70 4584.86 4599.54 4639.38 4648.16 Zero-point correction= 0.185302 (Hartree/Particle) Thermal correction to Energy= 0.195303 Thermal correction to Enthalpy= 0.196247 Thermal correction to Gibbs Free Energy= 0.149539 Sum of electronic and zero-point Energies= 0.134882 Sum of electronic and thermal Energies= 0.144883 Sum of electronic and thermal Enthalpies= 0.145827 Sum of electronic and thermal Free Energies= 0.099119 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.241 98.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.777 33.279 26.396 Vibration 1 0.597 1.973 4.431 Vibration 2 0.610 1.929 3.039 Vibration 3 0.615 1.914 2.814 Vibration 4 0.624 1.882 2.463 Vibration 5 0.647 1.812 1.968 Vibration 6 0.655 1.788 1.842 Vibration 7 0.667 1.749 1.676 Vibration 8 0.734 1.556 1.124 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.070 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.164872D-68 -68.782853 -158.378372 Total V=0 0.281840D+17 16.450002 37.877530 Vib (Bot) 0.173308D-82 -82.761181 -190.564662 Vib (Bot) 1 0.339541D+01 0.530892 1.222424 Vib (Bot) 2 0.164829D+01 0.217033 0.499738 Vib (Bot) 3 0.146066D+01 0.164549 0.378889 Vib (Bot) 4 0.120416D+01 0.080683 0.185780 Vib (Bot) 5 0.903853D+00 -0.043902 -0.101089 Vib (Bot) 6 0.837157D+00 -0.077193 -0.177744 Vib (Bot) 7 0.754043D+00 -0.122604 -0.282305 Vib (Bot) 8 0.510066D+00 -0.292374 -0.673216 Vib (Bot) 9 0.459384D+00 -0.337824 -0.777868 Vib (Bot) 10 0.385044D+00 -0.414490 -0.954398 Vib (Bot) 11 0.327915D+00 -0.484238 -1.115000 Vib (Bot) 12 0.281468D+00 -0.550571 -1.267737 Vib (Bot) 13 0.261344D+00 -0.582787 -1.341917 Vib (Bot) 14 0.247850D+00 -0.605812 -1.394933 Vib (V=0) 0.296261D+03 2.471674 5.691239 Vib (V=0) 1 0.393202D+01 0.594616 1.369154 Vib (V=0) 2 0.222246D+01 0.346833 0.798613 Vib (V=0) 3 0.204387D+01 0.310453 0.714844 Vib (V=0) 4 0.180384D+01 0.256198 0.589917 Vib (V=0) 5 0.153293D+01 0.185523 0.427183 Vib (V=0) 6 0.147511D+01 0.168823 0.388730 Vib (V=0) 7 0.140475D+01 0.147601 0.339863 Vib (V=0) 8 0.121426D+01 0.084312 0.194135 Vib (V=0) 9 0.117899D+01 0.071512 0.164662 Vib (V=0) 10 0.113108D+01 0.053492 0.123171 Vib (V=0) 11 0.109794D+01 0.040577 0.093433 Vib (V=0) 12 0.107378D+01 0.030916 0.071186 Vib (V=0) 13 0.106418D+01 0.027016 0.062206 Vib (V=0) 14 0.105806D+01 0.024510 0.056436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101862D+07 6.008013 13.833960 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017749 0.000000013 -0.000003442 2 1 -0.000003582 -0.000000447 -0.000000803 3 6 -0.000002764 0.000007809 -0.000010917 4 1 -0.000002567 0.000002141 0.000003392 5 6 -0.000010611 -0.000013465 -0.000003943 6 1 0.000001987 0.000000249 0.000001700 7 6 -0.000006120 0.000025847 -0.000031940 8 1 -0.000013598 0.000003301 0.000003019 9 6 0.000009395 -0.000014748 0.000030814 10 1 0.000000981 -0.000000931 0.000000571 11 1 0.000003226 0.000003756 0.000003888 12 6 -0.000004839 -0.000003106 0.000014488 13 1 -0.000001967 0.000001553 0.000006503 14 1 -0.000000252 -0.000000292 -0.000000126 15 6 -0.000000603 0.000012766 0.000016732 16 1 0.000012424 0.000006670 -0.000004947 17 6 -0.000000557 -0.000028751 -0.000010091 18 1 -0.000003944 -0.000000869 -0.000003784 19 6 -0.000004584 0.000006026 -0.000008001 20 6 0.000008948 -0.000006150 -0.000004503 21 8 0.000003051 0.000001368 -0.000003179 22 8 0.000001354 -0.000001977 -0.000001304 23 8 -0.000003128 -0.000000761 0.000005871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031940 RMS 0.000009590 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039757 RMS 0.000005177 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06892 0.00192 0.00419 0.00812 0.00833 Eigenvalues --- 0.01158 0.01209 0.01268 0.01803 0.01814 Eigenvalues --- 0.02283 0.02495 0.02720 0.03329 0.03390 Eigenvalues --- 0.03488 0.03514 0.03671 0.03788 0.03817 Eigenvalues --- 0.03883 0.04445 0.04967 0.04989 0.06276 Eigenvalues --- 0.06520 0.07151 0.07720 0.07986 0.08414 Eigenvalues --- 0.09241 0.11053 0.11084 0.11591 0.12011 Eigenvalues --- 0.13308 0.14381 0.16821 0.17317 0.25816 Eigenvalues --- 0.30817 0.31428 0.31613 0.32107 0.33624 Eigenvalues --- 0.34302 0.35234 0.35279 0.35699 0.36326 Eigenvalues --- 0.37294 0.38079 0.38879 0.39483 0.40228 Eigenvalues --- 0.40629 0.43485 0.50260 0.53255 0.60946 Eigenvalues --- 0.67508 1.17544 1.18485 Eigenvectors required to have negative eigenvalues: R11 R4 R18 D69 D67 1 -0.56836 -0.56830 0.14906 0.13632 -0.13625 R8 R2 R6 D30 D4 1 0.13100 0.13098 -0.12990 -0.11397 0.11393 Angle between quadratic step and forces= 72.36 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029788 RMS(Int)= 0.00000003 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 2.08294 0.00000 0.00000 0.00000 0.00000 2.08295 R2 2.63497 0.00001 0.00000 0.00002 0.00002 2.63499 R3 2.81521 0.00002 0.00000 0.00003 0.00003 2.81524 R4 4.10160 0.00000 0.00000 -0.00014 -0.00014 4.10145 R5 2.07774 0.00000 0.00000 -0.00001 -0.00001 2.07773 R6 2.63951 -0.00001 0.00000 -0.00001 -0.00001 2.63950 R7 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R8 2.63500 0.00001 0.00000 -0.00001 -0.00001 2.63499 R9 2.08296 0.00000 0.00000 -0.00001 -0.00001 2.08295 R10 2.81516 0.00004 0.00000 0.00009 0.00009 2.81524 R11 4.10109 0.00001 0.00000 0.00037 0.00037 4.10145 R12 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R13 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R14 2.87632 0.00000 0.00000 0.00000 0.00000 2.87632 R15 2.12409 0.00000 0.00000 0.00000 0.00000 2.12409 R16 2.12815 0.00000 0.00000 0.00000 0.00000 2.12815 R17 2.06467 0.00000 0.00000 0.00001 0.00001 2.06467 R18 2.66469 0.00002 0.00000 0.00003 0.00003 2.66472 R19 2.81230 -0.00001 0.00000 -0.00002 -0.00002 2.81227 R20 2.06466 0.00000 0.00000 0.00001 0.00001 2.06467 R21 2.81226 0.00000 0.00000 0.00001 0.00001 2.81227 R22 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R23 2.66380 0.00001 0.00000 0.00003 0.00003 2.66382 R24 2.30648 0.00000 0.00000 0.00000 0.00000 2.30648 R25 2.66383 0.00001 0.00000 -0.00001 -0.00001 2.66382 A1 2.10285 0.00000 0.00000 -0.00003 -0.00003 2.10281 A2 2.02209 0.00000 0.00000 0.00000 0.00000 2.02209 A3 1.70264 0.00000 0.00000 0.00000 0.00000 1.70263 A4 2.08910 0.00000 0.00000 -0.00003 -0.00003 2.08907 A5 1.61861 0.00000 0.00000 -0.00008 -0.00008 1.61852 A6 1.74158 0.00001 0.00000 0.00025 0.00025 1.74184 A7 2.10778 0.00000 0.00000 0.00002 0.00002 2.10780 A8 2.06153 0.00000 0.00000 -0.00001 -0.00001 2.06152 A9 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A10 2.10129 0.00000 0.00000 0.00000 0.00000 2.10129 A11 2.06148 0.00000 0.00000 0.00003 0.00003 2.06152 A12 2.10783 0.00000 0.00000 -0.00003 -0.00003 2.10780 A13 2.10288 0.00000 0.00000 -0.00006 -0.00006 2.10281 A14 2.08903 0.00000 0.00000 0.00004 0.00004 2.08907 A15 1.61849 0.00000 0.00000 0.00003 0.00003 1.61852 A16 2.02208 0.00000 0.00000 0.00001 0.00001 2.02209 A17 1.70238 0.00000 0.00000 0.00025 0.00025 1.70263 A18 1.74207 0.00000 0.00000 -0.00024 -0.00024 1.74184 A19 1.92417 0.00000 0.00000 -0.00001 -0.00001 1.92416 A20 1.87297 0.00000 0.00000 0.00003 0.00003 1.87300 A21 1.98126 0.00000 0.00000 -0.00001 -0.00001 1.98125 A22 1.85508 0.00000 0.00000 -0.00005 -0.00005 1.85503 A23 1.92031 0.00000 0.00000 0.00000 0.00000 1.92031 A24 1.90509 0.00000 0.00000 0.00004 0.00004 1.90514 A25 1.98125 0.00000 0.00000 0.00001 0.00001 1.98125 A26 1.92414 0.00000 0.00000 0.00002 0.00002 1.92416 A27 1.87302 0.00000 0.00000 -0.00003 -0.00003 1.87300 A28 1.92034 0.00000 0.00000 -0.00003 -0.00003 1.92031 A29 1.90512 0.00000 0.00000 0.00002 0.00002 1.90514 A30 1.85501 0.00000 0.00000 0.00002 0.00002 1.85503 A31 1.56432 0.00000 0.00000 -0.00009 -0.00009 1.56423 A32 1.87515 0.00000 0.00000 0.00002 0.00002 1.87516 A33 1.73789 0.00001 0.00000 0.00027 0.00027 1.73816 A34 2.19873 0.00000 0.00000 0.00005 0.00005 2.19878 A35 2.10169 0.00000 0.00000 -0.00013 -0.00013 2.10155 A36 1.86727 0.00000 0.00000 0.00000 0.00000 1.86726 A37 1.87519 0.00000 0.00000 -0.00003 -0.00003 1.87516 A38 1.56409 0.00000 0.00000 0.00013 0.00013 1.56423 A39 1.73836 0.00000 0.00000 -0.00020 -0.00020 1.73816 A40 2.19879 0.00000 0.00000 -0.00002 -0.00002 2.19878 A41 1.86726 0.00000 0.00000 0.00000 0.00000 1.86726 A42 2.10150 0.00000 0.00000 0.00005 0.00005 2.10155 A43 2.35356 0.00000 0.00000 0.00002 0.00002 2.35357 A44 1.90329 0.00000 0.00000 0.00000 0.00000 1.90330 A45 2.02633 0.00000 0.00000 -0.00002 -0.00002 2.02631 A46 2.35359 0.00000 0.00000 -0.00001 -0.00001 2.35357 A47 1.90330 0.00000 0.00000 -0.00001 -0.00001 1.90330 A48 2.02629 0.00000 0.00000 0.00002 0.00002 2.02631 A49 1.88350 0.00001 0.00000 0.00001 0.00001 1.88351 D1 0.02345 0.00000 0.00000 -0.00003 -0.00003 0.02342 D2 -2.94893 0.00000 0.00000 -0.00012 -0.00012 -2.94904 D3 -2.71119 0.00001 0.00000 0.00015 0.00015 -2.71104 D4 0.59962 0.00000 0.00000 0.00006 0.00006 0.59968 D5 1.77613 0.00000 0.00000 -0.00009 -0.00009 1.77605 D6 -1.19624 -0.00001 0.00000 -0.00018 -0.00018 -1.19642 D7 2.95673 0.00000 0.00000 -0.00004 -0.00004 2.95669 D8 0.79326 0.00000 0.00000 -0.00002 -0.00002 0.79324 D9 -1.21987 0.00000 0.00000 -0.00003 -0.00003 -1.21991 D10 -0.57363 0.00000 0.00000 -0.00022 -0.00022 -0.57385 D11 -2.73710 0.00000 0.00000 -0.00020 -0.00020 -2.73730 D12 1.53296 0.00000 0.00000 -0.00021 -0.00021 1.53274 D13 1.15198 0.00000 0.00000 -0.00018 -0.00018 1.15180 D14 -1.01149 0.00000 0.00000 -0.00015 -0.00015 -1.01165 D15 -3.02462 0.00000 0.00000 -0.00017 -0.00017 -3.02479 D16 -3.13143 0.00000 0.00000 0.00044 0.00044 -3.13099 D17 0.92017 0.00000 0.00000 0.00041 0.00041 0.92058 D18 -1.18838 0.00000 0.00000 0.00035 0.00035 -1.18804 D19 1.03566 0.00000 0.00000 0.00049 0.00049 1.03615 D20 -1.19593 0.00000 0.00000 0.00046 0.00046 -1.19547 D21 2.97871 0.00000 0.00000 0.00040 0.00040 2.97911 D22 -1.07212 0.00000 0.00000 0.00050 0.00050 -1.07162 D23 2.97947 0.00000 0.00000 0.00047 0.00047 2.97995 D24 0.87092 0.00000 0.00000 0.00041 0.00041 0.87133 D25 2.97310 0.00000 0.00000 0.00002 0.00002 2.97312 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D28 -2.97302 0.00000 0.00000 -0.00010 -0.00010 -2.97312 D29 2.94888 0.00000 0.00000 0.00017 0.00017 2.94904 D30 -0.59979 0.00000 0.00000 0.00012 0.00012 -0.59968 D31 1.19655 0.00000 0.00000 -0.00014 -0.00014 1.19642 D32 -0.02356 0.00000 0.00000 0.00014 0.00014 -0.02342 D33 2.71096 0.00000 0.00000 0.00009 0.00009 2.71104 D34 -1.77588 0.00000 0.00000 -0.00016 -0.00016 -1.77605 D35 2.73760 0.00000 0.00000 -0.00030 -0.00030 2.73730 D36 -1.53240 0.00000 0.00000 -0.00035 -0.00035 -1.53274 D37 0.57413 0.00000 0.00000 -0.00028 -0.00028 0.57385 D38 -0.79287 0.00000 0.00000 -0.00037 -0.00037 -0.79324 D39 1.22032 -0.00001 0.00000 -0.00041 -0.00041 1.21990 D40 -2.95634 -0.00001 0.00000 -0.00035 -0.00035 -2.95669 D41 1.01185 0.00000 0.00000 -0.00020 -0.00020 1.01165 D42 3.02504 0.00000 0.00000 -0.00025 -0.00025 3.02479 D43 -1.15162 0.00000 0.00000 -0.00018 -0.00018 -1.15180 D44 1.19495 0.00000 0.00000 0.00051 0.00051 1.19547 D45 -1.03665 0.00000 0.00000 0.00049 0.00049 -1.03615 D46 -2.97949 0.00000 0.00000 0.00038 0.00038 -2.97911 D47 -0.92112 0.00000 0.00000 0.00054 0.00054 -0.92058 D48 3.13047 0.00000 0.00000 0.00052 0.00052 3.13099 D49 1.18763 0.00000 0.00000 0.00041 0.00041 1.18803 D50 -2.98047 0.00000 0.00000 0.00052 0.00052 -2.97995 D51 1.07112 0.00000 0.00000 0.00050 0.00050 1.07162 D52 -0.87173 0.00000 0.00000 0.00039 0.00039 -0.87134 D53 -0.00031 0.00000 0.00000 0.00031 0.00031 0.00000 D54 2.16522 0.00000 0.00000 0.00031 0.00031 2.16554 D55 -2.08871 0.00000 0.00000 0.00033 0.00033 -2.08838 D56 -2.16587 0.00000 0.00000 0.00033 0.00033 -2.16554 D57 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D58 2.02891 0.00000 0.00000 0.00035 0.00035 2.02927 D59 2.08801 0.00000 0.00000 0.00037 0.00037 2.08838 D60 -2.02964 0.00000 0.00000 0.00037 0.00037 -2.02927 D61 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D62 0.00055 0.00000 0.00000 -0.00054 -0.00054 0.00000 D63 1.79255 0.00000 0.00000 -0.00040 -0.00040 1.79216 D64 -1.85276 -0.00001 0.00000 -0.00030 -0.00030 -1.85306 D65 -1.79169 0.00000 0.00000 -0.00046 -0.00046 -1.79216 D66 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D67 2.63819 -0.00001 0.00000 -0.00022 -0.00022 2.63797 D68 1.85330 0.00000 0.00000 -0.00024 -0.00024 1.85306 D69 -2.63788 0.00000 0.00000 -0.00009 -0.00009 -2.63797 D70 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D71 -1.20516 0.00000 0.00000 -0.00011 -0.00011 -1.20527 D72 1.93924 0.00000 0.00000 0.00000 0.00000 1.93924 D73 0.45717 0.00000 0.00000 -0.00009 -0.00009 0.45709 D74 -2.68162 0.00000 0.00000 0.00003 0.00003 -2.68159 D75 3.12898 0.00000 0.00000 -0.00023 -0.00023 3.12875 D76 -0.00981 0.00000 0.00000 -0.00012 -0.00012 -0.00992 D77 1.20505 0.00000 0.00000 0.00022 0.00022 1.20527 D78 -1.93947 0.00000 0.00000 0.00023 0.00023 -1.93924 D79 -3.12886 0.00000 0.00000 0.00011 0.00011 -3.12875 D80 0.00981 0.00000 0.00000 0.00011 0.00011 0.00992 D81 -0.45726 0.00000 0.00000 0.00017 0.00017 -0.45709 D82 2.68140 0.00000 0.00000 0.00018 0.00018 2.68159 D83 0.01594 0.00000 0.00000 0.00019 0.00019 0.01613 D84 -3.12344 0.00000 0.00000 0.00028 0.00028 -3.12316 D85 -0.01594 0.00000 0.00000 -0.00019 -0.00019 -0.01613 D86 3.12334 0.00000 0.00000 -0.00018 -0.00018 3.12316 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001346 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.827109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1022 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3944 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4897 -DE/DX = 0.0 ! ! R4 R(1,17) 2.1705 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0995 -DE/DX = 0.0 ! ! R6 R(3,5) 1.3968 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0995 -DE/DX = 0.0 ! ! R8 R(5,7) 1.3944 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1023 -DE/DX = 0.0 ! ! R10 R(7,9) 1.4897 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1702 -DE/DX = 0.0 ! ! R12 R(9,10) 1.124 -DE/DX = 0.0 ! ! R13 R(9,11) 1.1262 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5221 -DE/DX = 0.0 ! ! R15 R(12,13) 1.124 -DE/DX = 0.0 ! ! R16 R(12,14) 1.1262 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0926 -DE/DX = 0.0 ! ! R18 R(15,17) 1.4101 -DE/DX = 0.0 ! ! R19 R(15,19) 1.4882 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0926 -DE/DX = 0.0 ! ! R21 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R22 R(19,21) 1.2205 -DE/DX = 0.0 ! ! R23 R(19,23) 1.4096 -DE/DX = 0.0 ! ! R24 R(20,22) 1.2205 -DE/DX = 0.0 ! ! R25 R(20,23) 1.4096 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.4842 -DE/DX = 0.0 ! ! A2 A(2,1,12) 115.8571 -DE/DX = 0.0 ! ! A3 A(2,1,17) 97.5539 -DE/DX = 0.0 ! ! A4 A(3,1,12) 119.6968 -DE/DX = 0.0 ! ! A5 A(3,1,17) 92.7394 -DE/DX = 0.0 ! ! A6 A(12,1,17) 99.7854 -DE/DX = 0.0 ! ! A7 A(1,3,4) 120.7667 -DE/DX = 0.0 ! ! A8 A(1,3,5) 118.1168 -DE/DX = 0.0 ! ! A9 A(4,3,5) 120.3948 -DE/DX = 0.0 ! ! A10 A(3,5,6) 120.3948 -DE/DX = 0.0 ! ! A11 A(3,5,7) 118.1144 -DE/DX = 0.0 ! ! A12 A(6,5,7) 120.7696 -DE/DX = 0.0 ! ! A13 A(5,7,8) 120.486 -DE/DX = 0.0 ! ! A14 A(5,7,9) 119.6928 -DE/DX = 0.0 ! ! A15 A(5,7,15) 92.7327 -DE/DX = 0.0 ! ! A16 A(8,7,9) 115.8567 -DE/DX = 0.0 ! ! A17 A(8,7,15) 97.5394 -DE/DX = 0.0 ! ! A18 A(9,7,15) 99.8134 -DE/DX = 0.0 ! ! A19 A(7,9,10) 110.2468 -DE/DX = 0.0 ! ! A20 A(7,9,11) 107.3133 -DE/DX = 0.0 ! ! A21 A(7,9,12) 113.5178 -DE/DX = 0.0 ! ! A22 A(10,9,11) 106.2881 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.0257 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1539 -DE/DX = 0.0 ! ! A25 A(1,12,9) 113.517 -DE/DX = 0.0 ! ! A26 A(1,12,13) 110.2449 -DE/DX = 0.0 ! ! A27 A(1,12,14) 107.3164 -DE/DX = 0.0 ! ! A28 A(9,12,13) 110.0273 -DE/DX = 0.0 ! ! A29 A(9,12,14) 109.1554 -DE/DX = 0.0 ! ! A30 A(13,12,14) 106.2845 -DE/DX = 0.0 ! ! A31 A(7,15,16) 89.6287 -DE/DX = 0.0 ! ! A32 A(7,15,17) 107.4379 -DE/DX = 0.0 ! ! A33 A(7,15,19) 99.5739 -DE/DX = 0.0 ! ! A34 A(16,15,17) 125.978 -DE/DX = 0.0 ! ! A35 A(16,15,19) 120.4178 -DE/DX = 0.0 ! ! A36 A(17,15,19) 106.9865 -DE/DX = 0.0 ! ! A37 A(1,17,15) 107.4407 -DE/DX = 0.0 ! ! A38 A(1,17,18) 89.6158 -DE/DX = 0.0 ! ! A39 A(1,17,20) 99.6009 -DE/DX = 0.0 ! ! A40 A(15,17,18) 125.9817 -DE/DX = 0.0 ! ! A41 A(15,17,20) 106.9862 -DE/DX = 0.0 ! ! A42 A(18,17,20) 120.407 -DE/DX = 0.0 ! ! A43 A(15,19,21) 134.8488 -DE/DX = 0.0 ! ! A44 A(15,19,23) 109.0507 -DE/DX = 0.0 ! ! A45 A(21,19,23) 116.1003 -DE/DX = 0.0 ! ! A46 A(17,20,22) 134.8505 -DE/DX = 0.0 ! ! A47 A(17,20,23) 109.0513 -DE/DX = 0.0 ! ! A48 A(22,20,23) 116.098 -DE/DX = 0.0 ! ! A49 A(19,23,20) 107.9168 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 1.3437 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -168.961 -DE/DX = 0.0 ! ! D3 D(12,1,3,4) -155.3398 -DE/DX = 0.0 ! ! D4 D(12,1,3,5) 34.3555 -DE/DX = 0.0 ! ! D5 D(17,1,3,4) 101.765 -DE/DX = 0.0 ! ! D6 D(17,1,3,5) -68.5396 -DE/DX = 0.0 ! ! D7 D(2,1,12,9) 169.408 -DE/DX = 0.0 ! ! D8 D(2,1,12,13) 45.4504 -DE/DX = 0.0 ! ! D9 D(2,1,12,14) -69.8935 -DE/DX = 0.0 ! ! D10 D(3,1,12,9) -32.8665 -DE/DX = 0.0 ! ! D11 D(3,1,12,13) -156.8242 -DE/DX = 0.0 ! ! D12 D(3,1,12,14) 87.8319 -DE/DX = 0.0 ! ! D13 D(17,1,12,9) 66.0034 -DE/DX = 0.0 ! ! D14 D(17,1,12,13) -57.9542 -DE/DX = 0.0 ! ! D15 D(17,1,12,14) -173.2981 -DE/DX = 0.0 ! ! D16 D(2,1,17,15) -179.4176 -DE/DX = 0.0 ! ! D17 D(2,1,17,18) 52.7216 -DE/DX = 0.0 ! ! D18 D(2,1,17,20) -68.0893 -DE/DX = 0.0 ! ! D19 D(3,1,17,15) 59.3392 -DE/DX = 0.0 ! ! D20 D(3,1,17,18) -68.5216 -DE/DX = 0.0 ! ! D21 D(3,1,17,20) 170.6675 -DE/DX = 0.0 ! ! D22 D(12,1,17,15) -61.428 -DE/DX = 0.0 ! ! D23 D(12,1,17,18) 170.7112 -DE/DX = 0.0 ! ! D24 D(12,1,17,20) 49.9003 -DE/DX = 0.0 ! ! D25 D(1,3,5,6) 170.3463 -DE/DX = 0.0 ! ! D26 D(1,3,5,7) 0.0005 -DE/DX = 0.0 ! ! D27 D(4,3,5,6) 0.0042 -DE/DX = 0.0 ! ! D28 D(4,3,5,7) -170.3416 -DE/DX = 0.0 ! ! D29 D(3,5,7,8) 168.9582 -DE/DX = 0.0 ! ! D30 D(3,5,7,9) -34.3656 -DE/DX = 0.0 ! ! D31 D(3,5,7,15) 68.5575 -DE/DX = 0.0 ! ! D32 D(6,5,7,8) -1.3499 -DE/DX = 0.0 ! ! D33 D(6,5,7,9) 155.3263 -DE/DX = 0.0 ! ! D34 D(6,5,7,15) -101.7505 -DE/DX = 0.0 ! ! D35 D(5,7,9,10) 156.8527 -DE/DX = 0.0 ! ! D36 D(5,7,9,11) -87.7999 -DE/DX = 0.0 ! ! D37 D(5,7,9,12) 32.895 -DE/DX = 0.0 ! ! D38 D(8,7,9,10) -45.4283 -DE/DX = 0.0 ! ! D39 D(8,7,9,11) 69.9191 -DE/DX = 0.0 ! ! D40 D(8,7,9,12) -169.3859 -DE/DX = 0.0 ! ! D41 D(15,7,9,10) 57.9747 -DE/DX = 0.0 ! ! D42 D(15,7,9,11) 173.3221 -DE/DX = 0.0 ! ! D43 D(15,7,9,12) -65.983 -DE/DX = 0.0 ! ! D44 D(5,7,15,16) 68.4658 -DE/DX = 0.0 ! ! D45 D(5,7,15,17) -59.3954 -DE/DX = 0.0 ! ! D46 D(5,7,15,19) -170.7122 -DE/DX = 0.0 ! ! D47 D(8,7,15,16) -52.776 -DE/DX = 0.0 ! ! D48 D(8,7,15,17) 179.3627 -DE/DX = 0.0 ! ! D49 D(8,7,15,19) 68.0459 -DE/DX = 0.0 ! ! D50 D(9,7,15,16) -170.7682 -DE/DX = 0.0 ! ! D51 D(9,7,15,17) 61.3706 -DE/DX = 0.0 ! ! D52 D(9,7,15,19) -49.9462 -DE/DX = 0.0 ! ! D53 D(7,9,12,1) -0.0176 -DE/DX = 0.0 ! ! D54 D(7,9,12,13) 124.0582 -DE/DX = 0.0 ! ! D55 D(7,9,12,14) -119.674 -DE/DX = 0.0 ! ! D56 D(10,9,12,1) -124.0954 -DE/DX = 0.0 ! ! D57 D(10,9,12,13) -0.0195 -DE/DX = 0.0 ! ! D58 D(10,9,12,14) 116.2482 -DE/DX = 0.0 ! ! D59 D(11,9,12,1) 119.6343 -DE/DX = 0.0 ! ! D60 D(11,9,12,13) -116.2898 -DE/DX = 0.0 ! ! D61 D(11,9,12,14) -0.0221 -DE/DX = 0.0 ! ! D62 D(7,15,17,1) 0.0312 -DE/DX = 0.0 ! ! D63 D(7,15,17,18) 102.7058 -DE/DX = 0.0 ! ! D64 D(7,15,17,20) -106.155 -DE/DX = 0.0 ! ! D65 D(16,15,17,1) -102.6564 -DE/DX = 0.0 ! ! D66 D(16,15,17,18) 0.0182 -DE/DX = 0.0 ! ! D67 D(16,15,17,20) 151.1573 -DE/DX = 0.0 ! ! D68 D(19,15,17,1) 106.1862 -DE/DX = 0.0 ! ! D69 D(19,15,17,18) -151.1393 -DE/DX = 0.0 ! ! D70 D(19,15,17,20) -0.0001 -DE/DX = 0.0 ! ! D71 D(7,15,19,21) -69.0506 -DE/DX = 0.0 ! ! D72 D(7,15,19,23) 111.1101 -DE/DX = 0.0 ! ! D73 D(16,15,19,21) 26.194 -DE/DX = 0.0 ! ! D74 D(16,15,19,23) -153.6453 -DE/DX = 0.0 ! ! D75 D(17,15,19,21) 179.2775 -DE/DX = 0.0 ! ! D76 D(17,15,19,23) -0.5618 -DE/DX = 0.0 ! ! D77 D(1,17,20,22) 69.0443 -DE/DX = 0.0 ! ! D78 D(1,17,20,23) -111.1235 -DE/DX = 0.0 ! ! D79 D(15,17,20,22) -179.2702 -DE/DX = 0.0 ! ! D80 D(15,17,20,23) 0.562 -DE/DX = 0.0 ! ! D81 D(18,17,20,22) -26.199 -DE/DX = 0.0 ! ! D82 D(18,17,20,23) 153.6332 -DE/DX = 0.0 ! ! D83 D(15,19,23,20) 0.9133 -DE/DX = 0.0 ! ! D84 D(21,19,23,20) -178.9598 -DE/DX = 0.0 ! ! D85 D(17,20,23,19) -0.9134 -DE/DX = 0.0 ! ! 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STEPHEN Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 40 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 17:24:35 2015.