Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 52636. 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 09-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoT S Berny AM1 try.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- endoTS Berny AM1 try -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.40013 1.00082 0.76815 C -1.40013 1.00082 -0.76816 C -0.27655 1.41103 -1.314 C -0.27655 1.41103 1.31399 H -2.29114 0.73685 1.30946 H -2.29114 0.73685 -1.30946 H -0.296 1.46521 -2.38792 H -0.296 1.46521 2.38791 C 0.03019 -1.43678 1.13647 C 0.91785 -0.32659 0.68624 C 0.91785 -0.32659 -0.68623 C 0.03019 -1.43678 -1.13647 O 0.07727 -2.38034 0. H 1.72999 -0.23834 1.37818 H 1.72999 -0.23834 -1.37818 O -0.18747 -1.7343 -2.24266 O -0.18747 -1.7343 2.24267 C 0.71386 2.12157 0.93116 H 1.62604 1.73368 1.33412 H 0.51044 3.07812 1.36536 C 0.71386 2.12157 -0.93117 H 1.62604 1.73368 -1.33412 H 0.51044 3.07812 -1.36537 Add virtual bond connecting atoms H19 and H14 Dist= 3.73D+00. Add virtual bond connecting atoms H22 and H15 Dist= 3.73D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5363 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3148 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0755 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3148 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0755 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0755 calculate D2E/DX2 analytically ! ! R7 R(3,21) 1.2776 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0755 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.2776 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.491 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.4779 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.166 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3725 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0706 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.491 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0706 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.4779 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.166 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.9752 calculate D2E/DX2 analytically ! ! R20 R(15,22) 1.9752 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.07 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.07 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.8623 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.07 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.5294 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.2203 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.1443 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.5294 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.2203 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 125.1443 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 114.5089 calculate D2E/DX2 analytically ! ! A8 A(2,3,21) 135.3634 calculate D2E/DX2 analytically ! ! A9 A(7,3,21) 106.5712 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 114.5089 calculate D2E/DX2 analytically ! ! A11 A(1,4,18) 135.3634 calculate D2E/DX2 analytically ! ! A12 A(8,4,18) 106.5712 calculate D2E/DX2 analytically ! ! A13 A(10,9,13) 102.9562 calculate D2E/DX2 analytically ! ! A14 A(10,9,17) 125.9861 calculate D2E/DX2 analytically ! ! A15 A(13,9,17) 124.9316 calculate D2E/DX2 analytically ! ! A16 A(9,10,11) 107.5756 calculate D2E/DX2 analytically ! ! A17 A(9,10,14) 108.5313 calculate D2E/DX2 analytically ! ! A18 A(11,10,14) 130.2654 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 107.5756 calculate D2E/DX2 analytically ! ! A20 A(10,11,15) 130.2654 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 108.5313 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 102.9562 calculate D2E/DX2 analytically ! ! A23 A(11,12,16) 125.9861 calculate D2E/DX2 analytically ! ! A24 A(13,12,16) 124.9316 calculate D2E/DX2 analytically ! ! A25 A(9,13,12) 100.5279 calculate D2E/DX2 analytically ! ! A26 A(10,14,19) 91.6019 calculate D2E/DX2 analytically ! ! A27 A(11,15,22) 91.6022 calculate D2E/DX2 analytically ! ! A28 A(4,18,19) 110.2678 calculate D2E/DX2 analytically ! ! A29 A(4,18,20) 103.1914 calculate D2E/DX2 analytically ! ! A30 A(4,18,21) 107.4359 calculate D2E/DX2 analytically ! ! A31 A(19,18,20) 109.4712 calculate D2E/DX2 analytically ! ! A32 A(19,18,21) 112.1227 calculate D2E/DX2 analytically ! ! A33 A(20,18,21) 113.9407 calculate D2E/DX2 analytically ! ! A34 A(14,19,18) 114.531 calculate D2E/DX2 analytically ! ! A35 A(3,21,18) 107.4359 calculate D2E/DX2 analytically ! ! A36 A(3,21,22) 110.2678 calculate D2E/DX2 analytically ! ! A37 A(3,21,23) 103.1914 calculate D2E/DX2 analytically ! ! A38 A(18,21,22) 112.1227 calculate D2E/DX2 analytically ! ! A39 A(18,21,23) 113.9407 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 109.4712 calculate D2E/DX2 analytically ! ! A41 A(15,22,21) 114.5308 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -176.4459 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 176.4459 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 176.6277 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,18) 21.417 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 0.3838 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,18) -154.8269 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) -176.6277 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,21) -21.417 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -0.3838 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,21) 154.8269 calculate D2E/DX2 analytically ! ! D13 D(2,3,21,18) 20.377 calculate D2E/DX2 analytically ! ! D14 D(2,3,21,22) 142.8403 calculate D2E/DX2 analytically ! ! D15 D(2,3,21,23) -100.3186 calculate D2E/DX2 analytically ! ! D16 D(7,3,21,18) 176.9216 calculate D2E/DX2 analytically ! ! D17 D(7,3,21,22) -60.6151 calculate D2E/DX2 analytically ! ! D18 D(7,3,21,23) 56.226 calculate D2E/DX2 analytically ! ! D19 D(1,4,18,19) -142.8403 calculate D2E/DX2 analytically ! ! D20 D(1,4,18,20) 100.3186 calculate D2E/DX2 analytically ! ! D21 D(1,4,18,21) -20.377 calculate D2E/DX2 analytically ! ! D22 D(8,4,18,19) 60.6151 calculate D2E/DX2 analytically ! ! D23 D(8,4,18,20) -56.226 calculate D2E/DX2 analytically ! ! D24 D(8,4,18,21) -176.9216 calculate D2E/DX2 analytically ! ! D25 D(13,9,10,11) 25.7634 calculate D2E/DX2 analytically ! ! D26 D(13,9,10,14) -119.4446 calculate D2E/DX2 analytically ! ! D27 D(17,9,10,11) 179.041 calculate D2E/DX2 analytically ! ! D28 D(17,9,10,14) 33.8331 calculate D2E/DX2 analytically ! ! D29 D(10,9,13,12) -40.4063 calculate D2E/DX2 analytically ! ! D30 D(17,9,13,12) 165.941 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,15) -134.8458 calculate D2E/DX2 analytically ! ! D33 D(14,10,11,12) 134.8458 calculate D2E/DX2 analytically ! ! D34 D(14,10,11,15) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,10,14,19) -138.5035 calculate D2E/DX2 analytically ! ! D36 D(11,10,14,19) 86.9657 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,13) -25.7634 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,16) -179.041 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,13) 119.4446 calculate D2E/DX2 analytically ! ! D40 D(15,11,12,16) -33.8331 calculate D2E/DX2 analytically ! ! D41 D(10,11,15,22) -86.966 calculate D2E/DX2 analytically ! ! D42 D(12,11,15,22) 138.5032 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,9) 40.4063 calculate D2E/DX2 analytically ! ! D44 D(16,12,13,9) -165.941 calculate D2E/DX2 analytically ! ! D45 D(10,14,19,18) 16.5226 calculate D2E/DX2 analytically ! ! D46 D(11,15,22,21) -16.5224 calculate D2E/DX2 analytically ! ! D47 D(4,18,19,14) 38.8165 calculate D2E/DX2 analytically ! ! D48 D(20,18,19,14) 151.6827 calculate D2E/DX2 analytically ! ! D49 D(21,18,19,14) -80.8478 calculate D2E/DX2 analytically ! ! D50 D(4,18,21,3) 0.0 calculate D2E/DX2 analytically ! ! D51 D(4,18,21,22) -121.3069 calculate D2E/DX2 analytically ! ! D52 D(4,18,21,23) 113.6505 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,3) 121.3069 calculate D2E/DX2 analytically ! ! D54 D(19,18,21,22) 0.0 calculate D2E/DX2 analytically ! ! D55 D(19,18,21,23) -125.0426 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,3) -113.6505 calculate D2E/DX2 analytically ! ! D57 D(20,18,21,22) 125.0426 calculate D2E/DX2 analytically ! ! D58 D(20,18,21,23) 0.0 calculate D2E/DX2 analytically ! ! D59 D(3,21,22,15) -38.8168 calculate D2E/DX2 analytically ! ! D60 D(18,21,22,15) 80.8474 calculate D2E/DX2 analytically ! ! D61 D(23,21,22,15) -151.6831 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 137 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400126 1.000825 0.768152 2 6 0 -1.400126 1.000825 -0.768159 3 6 0 -0.276554 1.411027 -1.314000 4 6 0 -0.276554 1.411027 1.313993 5 1 0 -2.291145 0.736852 1.309457 6 1 0 -2.291145 0.736852 -1.309464 7 1 0 -0.295996 1.465207 -2.387915 8 1 0 -0.295996 1.465207 2.387909 9 6 0 0.030189 -1.436785 1.136474 10 6 0 0.917852 -0.326590 0.686236 11 6 0 0.917852 -0.326590 -0.686229 12 6 0 0.030189 -1.436785 -1.136467 13 8 0 0.077274 -2.380335 0.000003 14 1 0 1.729987 -0.238343 1.378182 15 1 0 1.729987 -0.238343 -1.378175 16 8 0 -0.187469 -1.734296 -2.242665 17 8 0 -0.187469 -1.734296 2.242672 18 6 0 0.713858 2.121565 0.931165 19 1 0 1.626037 1.733676 1.334118 20 1 0 0.510435 3.078118 1.365362 21 6 0 0.713858 2.121565 -0.931172 22 1 0 1.626037 1.733676 -1.334125 23 1 0 0.510435 3.078118 -1.365369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536311 0.000000 3 C 2.401257 1.314770 0.000000 4 C 1.314770 2.401257 2.627993 0.000000 5 H 1.075457 2.275980 3.375739 2.124408 0.000000 6 H 2.275980 1.075457 2.124408 3.375739 2.618921 7 H 3.375725 2.014538 1.075457 3.702356 4.263998 8 H 2.014538 3.375725 3.702356 1.075457 2.382053 9 C 2.850158 3.408133 3.769476 2.869780 3.184841 10 C 2.672408 3.041433 2.906349 2.200000 3.437583 11 C 3.041427 2.672408 2.200004 2.906339 3.925727 12 C 3.408125 2.850157 2.869781 3.769467 4.011962 13 O 3.768953 3.768956 4.028179 4.028175 4.128067 14 H 3.421297 3.992483 3.740918 2.598220 4.138263 15 H 3.992476 3.421295 2.598220 3.740909 4.933951 16 O 4.244578 3.335504 3.280764 4.748769 4.811402 17 O 3.335510 4.244587 4.748779 3.280768 3.376820 18 C 2.398241 2.934739 2.554711 1.277630 3.330252 19 H 3.164657 3.756901 3.276658 1.929861 4.042101 20 H 2.884796 3.537980 3.252310 1.844229 3.651506 21 C 2.934739 2.398241 1.277630 2.554711 3.995985 22 H 3.756901 3.164657 1.929861 3.276658 4.829752 23 H 3.537980 2.884796 1.844229 3.252310 4.526043 6 7 8 9 10 6 H 0.000000 7 H 2.382053 0.000000 8 H 4.263998 4.775824 0.000000 9 C 4.011970 4.577038 3.177112 0.000000 10 C 3.925734 3.759571 2.753117 1.491037 0.000000 11 C 3.437585 2.753126 3.759559 2.311433 1.372465 12 C 3.184842 3.177117 4.577027 2.272941 2.311433 13 O 4.128071 4.541991 4.541984 1.477860 2.322790 14 H 4.933958 4.603279 2.833061 2.093800 1.070579 15 H 4.138263 2.833066 4.603268 3.263286 2.220167 16 O 3.376816 3.204636 5.629459 3.399186 3.432467 17 O 4.811412 5.629470 3.204635 1.166002 2.371890 18 C 3.995985 3.530851 1.890163 3.629244 2.468820 19 H 4.829752 4.197597 2.208340 3.554943 2.272878 20 H 4.526043 4.164001 2.073021 4.546138 3.495602 21 C 3.330252 1.890163 3.530851 4.171860 2.941273 22 H 4.042101 2.208340 4.197597 4.324629 2.971209 23 H 3.651506 2.073021 4.164001 5.184033 3.995886 11 12 13 14 15 11 C 0.000000 12 C 1.491037 0.000000 13 O 2.322790 1.477860 0.000000 14 H 2.220167 3.263286 3.036275 0.000000 15 H 1.070579 2.093800 3.036275 2.756358 0.000000 16 O 2.371890 1.166002 2.348833 4.361771 2.581057 17 O 3.432467 3.399186 2.348833 2.581057 4.361771 18 C 2.941265 4.171854 4.641057 2.607970 3.454669 19 H 2.971199 4.324621 4.593867 1.975248 3.355026 20 H 3.995879 5.184026 5.643274 3.533607 4.473613 21 C 2.468821 3.629243 4.641060 3.454678 2.607968 22 H 2.272882 3.554943 4.593871 3.355037 1.975248 23 H 3.495605 4.546139 5.643277 4.473621 3.533607 16 17 18 19 20 16 O 0.000000 17 O 4.485336 0.000000 18 C 5.074766 4.171343 0.000000 19 H 5.301793 4.017599 1.070000 0.000000 20 H 6.055101 4.941261 1.070000 1.747303 0.000000 21 C 4.171339 5.074775 1.862337 2.472664 2.496085 22 H 4.017596 5.301802 2.472664 2.668243 3.215481 23 H 4.941259 6.055109 2.496085 3.215481 2.730731 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.000813 -0.768157 1.400130 2 6 0 1.000823 0.768154 1.400128 3 6 0 1.411033 1.313991 0.276558 4 6 0 1.411017 -1.314001 0.276560 5 1 0 0.736834 -1.309460 2.291148 6 1 0 0.736851 1.309462 2.291146 7 1 0 1.465219 2.387907 0.296000 8 1 0 1.465189 -2.387917 0.296003 9 6 0 -1.436793 -1.136465 -0.030194 10 6 0 -0.326592 -0.686234 -0.917853 11 6 0 -0.326584 0.686230 -0.917854 12 6 0 -1.436779 1.136476 -0.030196 13 8 0 -2.380336 0.000012 -0.077283 14 1 0 -0.238346 -1.378182 -1.729987 15 1 0 -0.238329 1.378176 -1.729989 16 8 0 -1.734284 2.242676 0.187460 17 8 0 -1.734312 -2.242660 0.187464 18 6 0 2.121561 -0.931179 -0.713850 19 1 0 1.733673 -1.334130 -1.626030 20 1 0 3.078110 -1.365382 -0.510423 21 6 0 2.121573 0.931158 -0.713852 22 1 0 1.733689 1.334113 -1.626032 23 1 0 3.078127 1.365349 -0.510425 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2300321 0.9127914 0.6700410 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A symmetry. There are 62 symmetry adapted basis functions of A symmetry. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 472.6085791029 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.221899328280 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0047 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=1.10D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.77D-03 Max=2.96D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=6.13D-04 Max=5.99D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.18D-04 Max=1.94D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=2.43D-05 Max=2.98D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=5.36D-06 Max=7.53D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.45D-06 Max=1.82D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=2.66D-07 Max=2.13D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 36 RMS=4.10D-08 Max=3.21D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=8.51D-09 Max=6.49D-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 -- -1.57721 -1.50238 -1.50001 -1.38857 -1.29937 Alpha occ. eigenvalues -- -1.22553 -1.15926 -0.97203 -0.95826 -0.82006 Alpha occ. eigenvalues -- -0.80222 -0.80047 -0.69191 -0.67353 -0.65692 Alpha occ. eigenvalues -- -0.65394 -0.63752 -0.61846 -0.59118 -0.57416 Alpha occ. eigenvalues -- -0.56310 -0.55774 -0.55052 -0.54120 -0.51638 Alpha occ. eigenvalues -- -0.49632 -0.48915 -0.46533 -0.44780 -0.42477 Alpha occ. eigenvalues -- -0.41686 -0.38330 -0.36256 -0.34590 Alpha virt. eigenvalues -- -0.02792 -0.00319 0.01771 0.03337 0.05817 Alpha virt. eigenvalues -- 0.06281 0.07194 0.10506 0.11792 0.12493 Alpha virt. eigenvalues -- 0.13742 0.13987 0.14642 0.14744 0.14873 Alpha virt. eigenvalues -- 0.15174 0.15975 0.16213 0.16662 0.16838 Alpha virt. eigenvalues -- 0.17610 0.17752 0.18002 0.19514 0.20059 Alpha virt. eigenvalues -- 0.20415 0.22256 0.22488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154802 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154801 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109340 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109340 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849136 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849136 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.896752 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.896752 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.664415 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.192977 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.192978 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.664415 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.305791 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.824670 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824670 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.222897 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.222897 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128730 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.901845 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.901541 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.128730 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.901845 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.901541 Mulliken charges: 1 1 C -0.154802 2 C -0.154801 3 C -0.109340 4 C -0.109340 5 H 0.150864 6 H 0.150864 7 H 0.103248 8 H 0.103248 9 C 0.335585 10 C -0.192977 11 C -0.192978 12 C 0.335585 13 O -0.305791 14 H 0.175330 15 H 0.175330 16 O -0.222897 17 O -0.222897 18 C -0.128730 19 H 0.098155 20 H 0.098459 21 C -0.128730 22 H 0.098155 23 H 0.098459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003937 2 C -0.003937 3 C -0.006092 4 C -0.006092 9 C 0.335585 10 C -0.017647 11 C -0.017648 12 C 0.335585 13 O -0.305791 16 O -0.222897 17 O -0.222897 18 C 0.067884 21 C 0.067885 APT charges: 1 1 C -0.154802 2 C -0.154801 3 C -0.109340 4 C -0.109340 5 H 0.150864 6 H 0.150864 7 H 0.103248 8 H 0.103248 9 C 0.335585 10 C -0.192977 11 C -0.192978 12 C 0.335585 13 O -0.305791 14 H 0.175330 15 H 0.175330 16 O -0.222897 17 O -0.222897 18 C -0.128730 19 H 0.098155 20 H 0.098459 21 C -0.128730 22 H 0.098155 23 H 0.098459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003937 2 C -0.003937 3 C -0.006092 4 C -0.006092 9 C 0.335585 10 C -0.017647 11 C -0.017648 12 C 0.335585 13 O -0.305791 16 O -0.222897 17 O -0.222897 18 C 0.067884 21 C 0.067885 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3119 Y= 0.0000 Z= -1.4090 Tot= 4.5363 N-N= 4.726085791029D+02 E-N=-8.460035050210D+02 KE=-4.744203047901D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.780 0.000 122.378 -5.766 0.000 65.754 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 -0.053401158 -0.011192477 -0.115266632 2 6 -0.053400974 -0.011192526 0.115266615 3 6 -0.164317954 -0.107141652 -0.105235072 4 6 -0.164318001 -0.107141559 0.105235305 5 1 -0.010467532 -0.009544837 0.003750291 6 1 -0.010467526 -0.009544854 -0.003750292 7 1 -0.006676612 -0.014502982 -0.046120218 8 1 -0.006676651 -0.014502910 0.046120229 9 6 0.067046846 -0.005635604 -0.118197459 10 6 0.004275135 -0.030632220 -0.025152003 11 6 0.004275259 -0.030632176 0.025151827 12 6 0.067046880 -0.005635534 0.118197442 13 8 -0.056556256 0.048852834 0.000000028 14 1 0.015064676 0.020832359 0.010641862 15 1 0.015064690 0.020832328 -0.010641830 16 8 -0.048003822 -0.050304855 -0.107148424 17 8 -0.048003821 -0.050304821 0.107148420 18 6 0.171214062 0.128074066 -0.164801661 19 1 0.045627882 0.002517639 -0.001647622 20 1 0.007916497 0.053104207 -0.004471608 21 6 0.171214044 0.128073829 0.164801603 22 1 0.045627840 0.002517545 0.001647595 23 1 0.007916496 0.053104201 0.004471602 ------------------------------------------------------------------- Cartesian Forces: Max 0.171214062 RMS 0.073475638 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.291329823 RMS 0.047753676 Search for a saddle point. Step number 1 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02027 -0.00360 0.00248 0.00690 0.00696 Eigenvalues --- 0.00924 0.01049 0.01216 0.01427 0.01985 Eigenvalues --- 0.02190 0.02524 0.02617 0.02749 0.03168 Eigenvalues --- 0.03249 0.04169 0.04557 0.04816 0.05286 Eigenvalues --- 0.05474 0.05703 0.05932 0.07320 0.07563 Eigenvalues --- 0.07700 0.07901 0.09541 0.10732 0.11423 Eigenvalues --- 0.12154 0.13483 0.14685 0.15059 0.15422 Eigenvalues --- 0.17501 0.17717 0.18653 0.22088 0.24419 Eigenvalues --- 0.27279 0.28172 0.29715 0.36575 0.38251 Eigenvalues --- 0.39706 0.39844 0.39953 0.40110 0.40843 Eigenvalues --- 0.41118 0.42049 0.42630 0.43453 0.48001 Eigenvalues --- 0.59388 0.77167 0.79661 0.97704 0.99330 Eigenvalues --- 1.18391 1.45278 1.46471 Eigenvectors required to have negative eigenvalues: D46 D45 D35 D42 D26 1 0.23769 -0.23769 -0.22062 0.22062 0.20417 D39 D28 D40 D19 D14 1 -0.20416 0.20413 -0.20413 -0.18122 0.18122 RFO step: Lambda0=2.033015193D-03 Lambda=-2.62339898D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.486 Iteration 1 RMS(Cart)= 0.06458170 RMS(Int)= 0.00228195 Iteration 2 RMS(Cart)= 0.00647983 RMS(Int)= 0.00056823 Iteration 3 RMS(Cart)= 0.00002508 RMS(Int)= 0.00056813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00056813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90321 -0.06055 0.00000 -0.07692 -0.07675 2.82646 R2 2.48456 0.08221 0.00000 0.03369 0.03388 2.51844 R3 2.03232 0.01290 0.00000 0.01092 0.01092 2.04324 R4 2.48456 0.08221 0.00000 0.03345 0.03339 2.51795 R5 2.03232 0.01290 0.00000 0.01107 0.01107 2.04339 R6 2.03232 0.04544 0.00000 0.02196 0.02196 2.05428 R7 2.41437 0.29133 0.00000 0.10408 0.10383 2.51820 R8 2.03232 0.04544 0.00000 0.02174 0.02174 2.05406 R9 2.41437 0.29133 0.00000 0.10371 0.10385 2.51823 R10 2.81765 0.03189 0.00000 0.01183 0.01196 2.82961 R11 2.79275 -0.03245 0.00000 -0.03616 -0.03625 2.75650 R12 2.20342 0.12345 0.00000 0.03454 0.03454 2.23796 R13 2.59358 -0.00703 0.00000 0.00723 0.00824 2.60183 R14 2.02310 0.01433 0.00000 0.01821 0.01835 2.04145 R15 2.81765 0.03189 0.00000 0.00460 0.00462 2.82228 R16 2.02310 0.01433 0.00000 0.01352 0.01433 2.03744 R17 2.79275 -0.03245 0.00000 -0.03501 -0.03530 2.75745 R18 2.20342 0.12345 0.00000 0.03463 0.03463 2.23806 R19 3.73268 0.04183 0.00000 0.02074 0.02057 3.75325 R20 3.73268 0.04183 0.00000 -0.00547 -0.00537 3.72731 R21 2.02201 0.06179 0.00000 0.02410 0.02419 2.04620 R22 2.02201 0.04415 0.00000 0.02377 0.02377 2.04578 R23 3.51931 -0.06831 0.00000 -0.13505 -0.13598 3.38333 R24 2.02201 0.06179 0.00000 0.02904 0.02838 2.05039 R25 2.02201 0.04415 0.00000 0.02679 0.02679 2.04880 A1 1.99892 0.01987 0.00000 0.01137 0.01147 2.01038 A2 2.09824 -0.01300 0.00000 -0.00002 -0.00013 2.09811 A3 2.18418 -0.00635 0.00000 -0.01024 -0.01040 2.17378 A4 1.99892 0.01987 0.00000 0.01402 0.01390 2.01282 A5 2.09824 -0.01300 0.00000 -0.00166 -0.00165 2.09659 A6 2.18418 -0.00635 0.00000 -0.01163 -0.01159 2.17259 A7 1.99856 -0.00263 0.00000 0.00575 0.00583 2.00439 A8 2.36254 -0.01925 0.00000 -0.03756 -0.03778 2.32476 A9 1.86002 0.02249 0.00000 0.02623 0.02628 1.88630 A10 1.99856 -0.00262 0.00000 0.00861 0.00878 2.00733 A11 2.36254 -0.01925 0.00000 -0.03692 -0.03706 2.32548 A12 1.86002 0.02249 0.00000 0.02477 0.02468 1.88469 A13 1.79692 0.01236 0.00000 0.01696 0.01622 1.81315 A14 2.19887 0.03312 0.00000 0.03415 0.03423 2.23311 A15 2.18047 -0.02753 0.00000 -0.02891 -0.02974 2.15073 A16 1.87755 -0.00615 0.00000 -0.01008 -0.01040 1.86715 A17 1.89423 0.02174 0.00000 0.02086 0.02051 1.91474 A18 2.27356 -0.00750 0.00000 -0.02443 -0.02412 2.24944 A19 1.87755 -0.00615 0.00000 -0.00065 -0.00104 1.87650 A20 2.27356 -0.00750 0.00000 -0.06170 -0.06082 2.21274 A21 1.89423 0.02174 0.00000 0.05398 0.05400 1.94823 A22 1.79692 0.01236 0.00000 0.01771 0.01683 1.81376 A23 2.19887 0.03312 0.00000 0.03488 0.03496 2.23384 A24 2.18047 -0.02753 0.00000 -0.02905 -0.02980 2.15067 A25 1.75454 0.01631 0.00000 0.02135 0.02144 1.77599 A26 1.59875 0.03321 0.00000 0.00208 0.00361 1.60236 A27 1.59876 0.03321 0.00000 0.08805 0.08922 1.68798 A28 1.92454 0.02616 0.00000 -0.00227 -0.00160 1.92294 A29 1.80103 0.00313 0.00000 0.01524 0.01526 1.81629 A30 1.87511 -0.00190 0.00000 0.02079 0.02025 1.89536 A31 1.91063 0.00193 0.00000 0.01591 0.01525 1.92588 A32 1.95691 -0.02084 0.00000 -0.03377 -0.03368 1.92323 A33 1.98864 -0.00479 0.00000 -0.01152 -0.01161 1.97703 A34 1.99894 0.08189 0.00000 0.02675 0.02829 2.02723 A35 1.87511 -0.00190 0.00000 0.01443 0.01421 1.88932 A36 1.92454 0.02616 0.00000 -0.01680 -0.01713 1.90741 A37 1.80103 0.00313 0.00000 0.00563 0.00576 1.80679 A38 1.95691 -0.02084 0.00000 0.02432 0.02412 1.98103 A39 1.98864 -0.00479 0.00000 -0.02234 -0.02214 1.96650 A40 1.91063 0.00193 0.00000 -0.00707 -0.00663 1.90400 A41 1.99894 0.08189 0.00000 -0.02063 -0.02260 1.97634 D1 0.00000 0.00000 0.00000 -0.01583 -0.01531 -0.01531 D2 -3.07956 -0.00849 0.00000 -0.02761 -0.02741 -3.10697 D3 3.07956 0.00849 0.00000 0.00230 0.00291 3.08247 D4 0.00000 0.00000 0.00000 -0.00948 -0.00919 -0.00919 D5 3.08274 0.01165 0.00000 0.01815 0.01847 3.10120 D6 0.37380 0.00328 0.00000 0.02139 0.02182 0.39561 D7 0.00670 0.00288 0.00000 -0.00149 -0.00112 0.00558 D8 -2.70224 -0.00548 0.00000 0.00175 0.00223 -2.70001 D9 -3.08274 -0.01164 0.00000 -0.01022 -0.01038 -3.09311 D10 -0.37380 -0.00328 0.00000 -0.02009 -0.01993 -0.39373 D11 -0.00670 -0.00288 0.00000 0.00271 0.00278 -0.00391 D12 2.70224 0.00548 0.00000 -0.00716 -0.00677 2.69547 D13 0.35565 -0.00048 0.00000 0.03935 0.03952 0.39517 D14 2.49303 -0.01137 0.00000 0.06819 0.06769 2.56072 D15 -1.75089 0.00429 0.00000 0.05546 0.05543 -1.69546 D16 3.08786 0.00395 0.00000 0.02783 0.02808 3.11595 D17 -1.05793 -0.00694 0.00000 0.05667 0.05625 -1.00168 D18 0.98133 0.00872 0.00000 0.04393 0.04399 1.02532 D19 -2.49303 0.01137 0.00000 0.02982 0.02977 -2.46327 D20 1.75089 -0.00429 0.00000 0.00432 0.00450 1.75539 D21 -0.35565 0.00048 0.00000 0.00027 0.00027 -0.35538 D22 1.05793 0.00694 0.00000 0.03436 0.03450 1.09244 D23 -0.98133 -0.00872 0.00000 0.00886 0.00924 -0.97209 D24 -3.08786 -0.00395 0.00000 0.00481 0.00501 -3.08286 D25 0.44966 -0.02051 0.00000 -0.02070 -0.02054 0.42912 D26 -2.08470 -0.02556 0.00000 0.00432 0.00472 -2.07998 D27 3.12485 0.00615 0.00000 0.01431 0.01493 3.13978 D28 0.59050 0.00110 0.00000 0.03934 0.04018 0.63068 D29 -0.70522 0.02617 0.00000 0.03903 0.03879 -0.66643 D30 2.89622 -0.02149 0.00000 -0.01770 -0.01631 2.87990 D31 0.00000 0.00000 0.00000 -0.01302 -0.01287 -0.01287 D32 -2.35350 -0.02102 0.00000 -0.03172 -0.03172 -2.38522 D33 2.35350 0.02102 0.00000 -0.02139 -0.02133 2.33217 D34 0.00000 0.00000 0.00000 -0.04009 -0.04018 -0.04018 D35 -2.41734 -0.03099 0.00000 -0.12252 -0.12199 -2.53933 D36 1.51784 -0.04285 0.00000 -0.10370 -0.10262 1.41522 D37 -0.44966 0.02051 0.00000 0.04218 0.04198 -0.40768 D38 -3.12485 -0.00615 0.00000 0.00448 0.00352 -3.12133 D39 2.08470 0.02556 0.00000 0.00622 0.00658 2.09128 D40 -0.59050 -0.00110 0.00000 -0.03148 -0.03187 -0.62237 D41 -1.51784 0.04285 0.00000 -0.02385 -0.02567 -1.54351 D42 2.41734 0.03099 0.00000 -0.02416 -0.02468 2.39266 D43 0.70522 -0.02617 0.00000 -0.04712 -0.04688 0.65834 D44 -2.89622 0.02149 0.00000 0.01256 0.01127 -2.88495 D45 0.28837 0.00925 0.00000 0.08232 0.08469 0.37306 D46 -0.28837 -0.00925 0.00000 0.15043 0.15040 -0.13797 D47 0.67747 0.01651 0.00000 -0.08879 -0.08816 0.58931 D48 2.64736 0.03542 0.00000 -0.06306 -0.06216 2.58520 D49 -1.41106 0.01484 0.00000 -0.09135 -0.09073 -1.50179 D50 0.00000 0.00000 0.00000 -0.02737 -0.02734 -0.02734 D51 -2.11720 -0.01842 0.00000 -0.03108 -0.03091 -2.14811 D52 1.98357 0.00007 0.00000 -0.02354 -0.02363 1.95994 D53 2.11720 0.01842 0.00000 -0.03709 -0.03683 2.08037 D54 0.00000 0.00000 0.00000 -0.04080 -0.04040 -0.04040 D55 -2.18241 0.01849 0.00000 -0.03326 -0.03312 -2.21553 D56 -1.98357 -0.00007 0.00000 -0.05270 -0.05229 -2.03586 D57 2.18241 -0.01849 0.00000 -0.05641 -0.05585 2.12656 D58 0.00000 0.00000 0.00000 -0.04886 -0.04857 -0.04857 D59 -0.67748 -0.01650 0.00000 -0.10340 -0.10279 -0.78027 D60 1.41105 -0.01484 0.00000 -0.08059 -0.08069 1.33036 D61 -2.64737 -0.03542 0.00000 -0.09717 -0.09699 -2.74436 Item Value Threshold Converged? Maximum Force 0.291330 0.000450 NO RMS Force 0.047754 0.000300 NO Maximum Displacement 0.293074 0.001800 NO RMS Displacement 0.067670 0.001200 NO Predicted change in Energy=-1.069998D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.444225 1.063169 0.758579 2 6 0 -1.452626 1.045331 -0.736987 3 6 0 -0.313567 1.420176 -1.317880 4 6 0 -0.291524 1.434528 1.314874 5 1 0 -2.343289 0.826459 1.310593 6 1 0 -2.356382 0.787136 -1.271593 7 1 0 -0.343035 1.449818 -2.404153 8 1 0 -0.300284 1.484493 2.400649 9 6 0 0.041871 -1.531219 1.123933 10 6 0 0.892008 -0.367893 0.716457 11 6 0 0.915515 -0.349680 -0.660049 12 6 0 0.100024 -1.505621 -1.138867 13 8 0 0.119148 -2.437654 -0.016302 14 1 0 1.712401 -0.255530 1.410252 15 1 0 1.775180 -0.182321 -1.288863 16 8 0 -0.105064 -1.839870 -2.256387 17 8 0 -0.225006 -1.889384 2.220750 18 6 0 0.743753 2.151069 0.878343 19 1 0 1.671737 1.722492 1.235588 20 1 0 0.588797 3.129821 1.314241 21 6 0 0.716618 2.161508 -0.911803 22 1 0 1.629214 1.783367 -1.360632 23 1 0 0.500150 3.141984 -1.320760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495696 0.000000 3 C 2.391134 1.332442 0.000000 4 C 1.332700 2.389512 2.632885 0.000000 5 H 1.081234 2.243606 3.373595 2.139977 0.000000 6 H 2.242727 1.081315 2.139153 3.372323 2.582519 7 H 3.371201 2.043097 1.087077 3.719415 4.264848 8 H 2.045119 3.371279 3.719109 1.086960 2.407302 9 C 3.012111 3.512144 3.847015 2.990530 3.358940 10 C 2.740018 3.099518 2.964646 2.237761 3.499517 11 C 3.094676 2.749558 2.252948 2.922441 3.985792 12 C 3.547350 3.013235 2.960303 3.849498 4.172317 13 O 3.911565 3.888579 4.094411 4.115152 4.298684 14 H 3.482518 4.039836 3.788831 2.623187 4.198720 15 H 4.013456 3.497203 2.632813 3.696608 4.973590 16 O 4.394429 3.528298 3.398848 4.848747 4.984206 17 O 3.513119 4.343709 4.845919 3.445784 3.562487 18 C 2.446449 2.942113 2.544705 1.332587 3.386924 19 H 3.220475 3.756494 3.248542 1.985851 4.114478 20 H 2.951777 3.566518 3.265763 1.910231 3.728621 21 C 2.943767 2.445819 1.332573 2.550086 4.010539 22 H 3.802074 3.229763 1.976899 3.311986 4.881791 23 H 3.525013 2.924052 1.904407 3.238629 4.513404 6 7 8 9 10 6 H 0.000000 7 H 2.403207 0.000000 8 H 4.266054 4.805118 0.000000 9 C 4.106694 4.634882 3.292658 0.000000 10 C 3.979758 3.816754 2.772977 1.497364 0.000000 11 C 3.517335 2.804290 3.769646 2.311252 1.376827 12 C 3.362779 3.245285 4.650721 2.263692 2.316008 13 O 4.254794 4.585618 4.626102 1.458675 2.327694 14 H 4.983416 4.656471 2.838920 2.121328 1.080288 15 H 4.243813 2.897342 4.549541 3.262740 2.199030 16 O 3.597139 3.301592 5.725163 3.397561 3.463909 17 O 4.889068 5.705605 3.379508 1.184277 2.413619 18 C 4.011654 3.528121 1.962588 3.756621 2.528508 19 H 4.835968 4.169098 2.302797 3.640820 2.290673 20 H 4.566048 4.185353 2.162834 4.696876 3.561360 21 C 3.385509 1.963792 3.530549 4.270332 3.013280 22 H 4.109182 2.256094 4.237867 4.436125 3.079884 23 H 3.702364 2.179020 4.151729 5.293900 4.077136 11 12 13 14 15 11 C 0.000000 12 C 1.493484 0.000000 13 O 2.325565 1.459179 0.000000 14 H 2.220369 3.265041 3.055352 0.000000 15 H 1.078164 2.140039 3.073822 2.700837 0.000000 16 O 2.410507 1.184328 2.329291 4.388343 2.686799 17 O 3.459839 3.397050 2.328829 2.660814 4.385452 18 C 2.941070 4.225506 4.716662 2.648193 3.347436 19 H 2.908471 4.304536 4.613521 1.986135 3.164153 20 H 4.013912 5.267254 5.743491 3.568235 4.376521 21 C 2.531600 3.725531 4.723471 3.496512 2.599281 22 H 2.355858 3.633874 4.680229 3.441195 1.972407 23 H 3.577818 4.668342 5.742746 4.524498 3.560579 16 17 18 19 20 16 O 0.000000 17 O 4.479017 0.000000 18 C 5.145348 4.366441 0.000000 19 H 5.295407 4.196883 1.082800 0.000000 20 H 6.158624 5.164924 1.082578 1.777503 0.000000 21 C 4.300475 5.206656 1.790381 2.390873 2.430893 22 H 4.115573 5.454679 2.435621 2.597281 3.170228 23 H 5.104953 6.195386 2.424316 3.149998 2.636520 21 22 23 21 C 0.000000 22 H 1.085020 0.000000 23 H 1.084176 1.766979 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.107824 -0.801295 1.409986 2 6 0 1.101665 0.693795 1.452122 3 6 0 1.460411 1.297392 0.319702 4 6 0 1.454074 -1.334236 0.238588 5 1 0 0.883089 -1.371634 2.300645 6 1 0 0.863909 1.209823 2.372137 7 1 0 1.498949 2.382483 0.372888 8 1 0 1.495820 -2.420270 0.222178 9 6 0 -1.515635 -1.114201 -0.036517 10 6 0 -0.364694 -0.696224 -0.898335 11 6 0 -0.336300 0.680293 -0.891411 12 6 0 -1.473650 1.149087 -0.044557 13 8 0 -2.414500 0.034070 -0.071818 14 1 0 -0.272468 -1.372206 -1.735930 15 1 0 -0.179603 1.327032 -1.739711 16 8 0 -1.795530 2.264126 0.191486 17 8 0 -1.877379 -2.214096 0.212252 18 6 0 2.155205 -0.879788 -0.799526 19 1 0 1.707253 -1.212946 -1.727320 20 1 0 3.133200 -1.326194 -0.672157 21 6 0 2.179926 0.909171 -0.732598 22 1 0 1.788889 1.381148 -1.627917 23 1 0 3.167263 1.305990 -0.524898 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2272828 0.8543888 0.6442696 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 467.9253959006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 -0.006776 -0.006321 0.005354 Ang= -1.23 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) = 0.114385777041 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 1.0024 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 -0.029465526 -0.003859127 -0.082687522 2 6 -0.029077743 -0.001823418 0.083154825 3 6 -0.109273527 -0.068206789 -0.078727358 4 6 -0.109038487 -0.063824550 0.082625375 5 1 -0.007016271 -0.008137426 0.003740084 6 1 -0.006979246 -0.008329534 -0.003465269 7 1 -0.003459309 -0.013092695 -0.030159415 8 1 -0.003290541 -0.012219248 0.030416081 9 6 0.057741713 -0.003132653 -0.069210425 10 6 -0.000503586 -0.028307979 -0.017540008 11 6 0.004573778 -0.024069881 0.019532615 12 6 0.053820133 -0.004451375 0.072199902 13 8 -0.051297107 0.037805723 -0.001029799 14 1 0.006320374 0.019791501 0.008022543 15 1 0.006362470 0.018227561 -0.009638671 16 8 -0.032189228 -0.035184380 -0.062727382 17 8 -0.035735412 -0.036381935 0.060078169 18 6 0.105063815 0.074874179 -0.140598909 19 1 0.032192521 0.003884882 -0.002179074 20 1 0.008297667 0.037299842 -0.005658722 21 6 0.103916837 0.077655892 0.133387459 22 1 0.032056623 0.003880062 0.004410699 23 1 0.006980052 0.037601346 0.006054802 ------------------------------------------------------------------- Cartesian Forces: Max 0.140598909 RMS 0.050424673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187989168 RMS 0.031468598 Search for a saddle point. Step number 2 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01864 0.00129 0.00277 0.00685 0.00696 Eigenvalues --- 0.01049 0.01109 0.01216 0.01554 0.01984 Eigenvalues --- 0.02189 0.02524 0.02616 0.02755 0.03169 Eigenvalues --- 0.03252 0.04174 0.04560 0.04813 0.05291 Eigenvalues --- 0.05472 0.05697 0.05929 0.07429 0.07563 Eigenvalues --- 0.07687 0.07894 0.09558 0.10729 0.11415 Eigenvalues --- 0.12137 0.13460 0.14682 0.15035 0.15410 Eigenvalues --- 0.17547 0.17700 0.18625 0.22070 0.24385 Eigenvalues --- 0.27391 0.28161 0.29707 0.36534 0.38242 Eigenvalues --- 0.39695 0.39844 0.39942 0.40107 0.40842 Eigenvalues --- 0.41119 0.42045 0.42612 0.43437 0.47960 Eigenvalues --- 0.59368 0.77068 0.79655 0.97193 0.99322 Eigenvalues --- 1.16442 1.45278 1.46320 Eigenvectors required to have negative eigenvalues: D45 D42 A26 D39 D40 1 0.29099 -0.23516 -0.21145 0.20955 0.20633 D26 D19 D28 D10 D32 1 -0.20453 0.20243 -0.20146 0.18043 -0.17972 RFO step: Lambda0=4.719736944D-03 Lambda=-1.67211503D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.04772918 RMS(Int)= 0.00149825 Iteration 2 RMS(Cart)= 0.00213384 RMS(Int)= 0.00066775 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.00066775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82646 -0.04223 0.00000 -0.07185 -0.07171 2.75475 R2 2.51844 0.05003 0.00000 0.02992 0.02996 2.54840 R3 2.04324 0.00953 0.00000 0.00957 0.00957 2.05281 R4 2.51795 0.05021 0.00000 0.02961 0.02969 2.54765 R5 2.04339 0.00954 0.00000 0.00952 0.00952 2.05291 R6 2.05428 0.02987 0.00000 0.01358 0.01358 2.06786 R7 2.51820 0.18799 0.00000 0.07448 0.07446 2.59266 R8 2.05406 0.02985 0.00000 0.01362 0.01362 2.06768 R9 2.51823 0.18764 0.00000 0.07482 0.07475 2.59298 R10 2.82961 0.02034 0.00000 -0.00037 -0.00024 2.82937 R11 2.75650 -0.02546 0.00000 -0.03053 -0.03089 2.72561 R12 2.23796 0.07470 0.00000 0.02165 0.02165 2.25961 R13 2.60183 -0.00578 0.00000 0.01831 0.01975 2.62158 R14 2.04145 0.01018 0.00000 0.01433 0.01492 2.05637 R15 2.82228 0.02026 0.00000 0.00092 0.00105 2.82333 R16 2.03744 0.01139 0.00000 0.01558 0.01613 2.05357 R17 2.75745 -0.02563 0.00000 -0.03104 -0.03136 2.72609 R18 2.23806 0.07469 0.00000 0.02167 0.02167 2.25973 R19 3.75325 0.02922 0.00000 -0.00272 -0.00269 3.75056 R20 3.72731 0.02689 0.00000 -0.00110 -0.00119 3.72612 R21 2.04620 0.04104 0.00000 0.01938 0.01911 2.06531 R22 2.04578 0.03026 0.00000 0.02007 0.02007 2.06584 R23 3.38333 -0.06896 0.00000 -0.18027 -0.18141 3.20192 R24 2.05039 0.03902 0.00000 0.01876 0.01828 2.06867 R25 2.04880 0.03033 0.00000 0.01965 0.01965 2.06845 A1 2.01038 0.01446 0.00000 0.00887 0.00878 2.01916 A2 2.09811 -0.00862 0.00000 0.00474 0.00469 2.10280 A3 2.17378 -0.00557 0.00000 -0.01279 -0.01284 2.16094 A4 2.01282 0.01430 0.00000 0.00764 0.00758 2.02040 A5 2.09659 -0.00855 0.00000 0.00538 0.00531 2.10191 A6 2.17259 -0.00544 0.00000 -0.01202 -0.01210 2.16049 A7 2.00439 0.00085 0.00000 0.01110 0.01118 2.01557 A8 2.32476 -0.01852 0.00000 -0.04515 -0.04540 2.27936 A9 1.88630 0.01854 0.00000 0.02727 0.02726 1.91356 A10 2.00733 0.00084 0.00000 0.01026 0.01033 2.01767 A11 2.32548 -0.01845 0.00000 -0.04481 -0.04508 2.28040 A12 1.88469 0.01845 0.00000 0.02749 0.02749 1.91218 A13 1.81315 0.00950 0.00000 0.01682 0.01592 1.82907 A14 2.23311 0.02612 0.00000 0.03483 0.03482 2.26793 A15 2.15073 -0.02232 0.00000 -0.02900 -0.02991 2.12082 A16 1.86715 -0.00445 0.00000 -0.00315 -0.00368 1.86348 A17 1.91474 0.02013 0.00000 0.04479 0.04432 1.95906 A18 2.24944 -0.00838 0.00000 -0.06017 -0.05930 2.19015 A19 1.87650 -0.00427 0.00000 -0.00578 -0.00625 1.87025 A20 2.21274 -0.00657 0.00000 -0.05277 -0.05180 2.16095 A21 1.94823 0.01838 0.00000 0.04090 0.04016 1.98838 A22 1.81376 0.00923 0.00000 0.01720 0.01631 1.83006 A23 2.23384 0.02615 0.00000 0.03440 0.03438 2.26822 A24 2.15067 -0.02221 0.00000 -0.02906 -0.02998 2.12068 A25 1.77599 0.01284 0.00000 0.02421 0.02428 1.80026 A26 1.60236 0.02322 0.00000 0.06692 0.06937 1.67173 A27 1.68798 0.02372 0.00000 0.05352 0.05604 1.74402 A28 1.92294 0.01276 0.00000 -0.02279 -0.02284 1.90010 A29 1.81629 0.00408 0.00000 0.01115 0.01140 1.82769 A30 1.89536 0.00345 0.00000 0.02519 0.02485 1.92022 A31 1.92588 0.00119 0.00000 0.00038 0.00034 1.92622 A32 1.92323 -0.01183 0.00000 0.00717 0.00750 1.93073 A33 1.97703 -0.00785 0.00000 -0.02130 -0.02136 1.95567 A34 2.02723 0.05022 0.00000 -0.02210 -0.02217 2.00506 A35 1.88932 0.00333 0.00000 0.02682 0.02645 1.91577 A36 1.90741 0.01454 0.00000 -0.02092 -0.02064 1.88677 A37 1.80679 0.00394 0.00000 0.01320 0.01341 1.82019 A38 1.98103 -0.01499 0.00000 -0.00420 -0.00408 1.97695 A39 1.96650 -0.00653 0.00000 -0.01906 -0.01913 1.94736 A40 1.90400 0.00233 0.00000 0.00546 0.00534 1.90934 A41 1.97634 0.04948 0.00000 -0.01659 -0.01622 1.96012 D1 -0.01531 0.00026 0.00000 0.00250 0.00244 -0.01288 D2 -3.10697 -0.00611 0.00000 -0.01849 -0.01868 -3.12566 D3 3.08247 0.00647 0.00000 0.02194 0.02204 3.10451 D4 -0.00919 0.00010 0.00000 0.00095 0.00092 -0.00827 D5 3.10120 0.00837 0.00000 0.01663 0.01667 3.11787 D6 0.39561 0.00037 0.00000 0.02967 0.02954 0.42516 D7 0.00558 0.00191 0.00000 -0.00431 -0.00419 0.00139 D8 -2.70001 -0.00609 0.00000 0.00873 0.00868 -2.69133 D9 -3.09311 -0.00831 0.00000 -0.01855 -0.01860 -3.11171 D10 -0.39373 -0.00013 0.00000 -0.03017 -0.03011 -0.42384 D11 -0.00391 -0.00168 0.00000 0.00407 0.00391 -0.00001 D12 2.69547 0.00650 0.00000 -0.00755 -0.00761 2.68786 D13 0.39517 -0.00125 0.00000 0.02887 0.02906 0.42423 D14 2.56072 -0.00839 0.00000 0.02771 0.02768 2.58840 D15 -1.69546 0.00268 0.00000 0.03148 0.03135 -1.66411 D16 3.11595 0.00395 0.00000 0.01620 0.01631 3.13226 D17 -1.00168 -0.00319 0.00000 0.01504 0.01493 -0.98676 D18 1.02532 0.00788 0.00000 0.01882 0.01860 1.04392 D19 -2.46327 0.00730 0.00000 -0.04222 -0.04216 -2.50543 D20 1.75539 -0.00249 0.00000 -0.03782 -0.03773 1.71766 D21 -0.35538 0.00273 0.00000 -0.03150 -0.03163 -0.38700 D22 1.09244 0.00222 0.00000 -0.02810 -0.02799 1.06444 D23 -0.97209 -0.00758 0.00000 -0.02370 -0.02356 -0.99565 D24 -3.08286 -0.00235 0.00000 -0.01738 -0.01746 -3.10031 D25 0.42912 -0.01774 0.00000 -0.03821 -0.03802 0.39109 D26 -2.07998 -0.02116 0.00000 0.00797 0.00833 -2.07166 D27 3.13978 0.00649 0.00000 0.00607 0.00679 -3.13661 D28 0.63068 0.00307 0.00000 0.05225 0.05314 0.68382 D29 -0.66643 0.02344 0.00000 0.05261 0.05241 -0.61402 D30 2.87990 -0.01414 0.00000 -0.00843 -0.00682 2.87308 D31 -0.01287 0.00053 0.00000 0.00160 0.00163 -0.01124 D32 -2.38522 -0.01759 0.00000 0.00282 0.00278 -2.38244 D33 2.33217 0.01959 0.00000 0.00319 0.00338 2.33555 D34 -0.04018 0.00146 0.00000 0.00441 0.00453 -0.03565 D35 -2.53933 -0.01751 0.00000 -0.05378 -0.05235 -2.59169 D36 1.41522 -0.02815 0.00000 -0.03746 -0.03472 1.38050 D37 -0.40768 0.01709 0.00000 0.03557 0.03532 -0.37236 D38 -3.12133 -0.00715 0.00000 -0.00904 -0.00977 -3.13110 D39 2.09128 0.02197 0.00000 -0.00705 -0.00749 2.08379 D40 -0.62237 -0.00226 0.00000 -0.05166 -0.05258 -0.67495 D41 -1.54351 0.03093 0.00000 0.04579 0.04348 -1.50003 D42 2.39266 0.02066 0.00000 0.06545 0.06428 2.45694 D43 0.65834 -0.02322 0.00000 -0.05144 -0.05124 0.60710 D44 -2.88495 0.01421 0.00000 0.00961 0.00796 -2.87700 D45 0.37306 0.00936 0.00000 -0.06060 -0.05864 0.31442 D46 -0.13797 -0.00467 0.00000 0.03591 0.03418 -0.10379 D47 0.58931 0.00952 0.00000 0.02134 0.02109 0.61040 D48 2.58520 0.02245 0.00000 0.02197 0.02202 2.60723 D49 -1.50179 0.00465 0.00000 0.00001 0.00018 -1.50161 D50 -0.02734 -0.00022 0.00000 0.00201 0.00198 -0.02536 D51 -2.14811 -0.01128 0.00000 0.01225 0.01213 -2.13598 D52 1.95994 0.00300 0.00000 0.02380 0.02349 1.98343 D53 2.08037 0.01039 0.00000 -0.00577 -0.00571 2.07466 D54 -0.04040 -0.00067 0.00000 0.00447 0.00444 -0.03595 D55 -2.21553 0.01362 0.00000 0.01602 0.01580 -2.19973 D56 -2.03586 -0.00293 0.00000 -0.01544 -0.01519 -2.05105 D57 2.12656 -0.01399 0.00000 -0.00520 -0.00503 2.12152 D58 -0.04857 0.00030 0.00000 0.00635 0.00632 -0.04225 D59 -0.78027 -0.00994 0.00000 0.00569 0.00566 -0.77461 D60 1.33036 -0.00528 0.00000 0.02219 0.02195 1.35231 D61 -2.74436 -0.02337 0.00000 -0.00187 -0.00212 -2.74648 Item Value Threshold Converged? Maximum Force 0.187989 0.000450 NO RMS Force 0.031469 0.000300 NO Maximum Displacement 0.221058 0.001800 NO RMS Displacement 0.048486 0.001200 NO Predicted change in Energy=-6.497403D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460399 1.091873 0.738559 2 6 0 -1.469187 1.076890 -0.719087 3 6 0 -0.311636 1.425830 -1.315611 4 6 0 -0.290278 1.438167 1.312579 5 1 0 -2.361836 0.857227 1.297485 6 1 0 -2.375766 0.823308 -1.261282 7 1 0 -0.331730 1.441321 -2.409583 8 1 0 -0.291694 1.471450 2.406240 9 6 0 0.062434 -1.594239 1.123223 10 6 0 0.848213 -0.385915 0.717984 11 6 0 0.871478 -0.370248 -0.669013 12 6 0 0.117122 -1.572310 -1.136075 13 8 0 0.134068 -2.478645 -0.013883 14 1 0 1.705576 -0.215625 1.366115 15 1 0 1.759056 -0.151210 -1.256508 16 8 0 -0.103551 -1.956849 -2.246643 17 8 0 -0.215375 -1.999183 2.213464 18 6 0 0.754635 2.186208 0.831570 19 1 0 1.692039 1.762090 1.200158 20 1 0 0.597882 3.183844 1.250172 21 6 0 0.729455 2.196040 -0.862596 22 1 0 1.653322 1.816975 -1.311078 23 1 0 0.517584 3.195178 -1.256208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457750 0.000000 3 C 2.377141 1.348156 0.000000 4 C 1.348556 2.376555 2.628306 0.000000 5 H 1.086299 2.216222 3.369704 2.151528 0.000000 6 H 2.215713 1.086354 2.150957 3.369283 2.559030 7 H 3.362559 2.069878 1.094266 3.722394 4.266715 8 H 2.071500 3.363010 3.722184 1.094168 2.427363 9 C 3.111621 3.588162 3.899829 3.058717 3.452121 10 C 2.741162 3.094401 2.960267 2.230914 3.490794 11 C 3.091392 2.752350 2.245828 2.923482 3.978459 12 C 3.619488 3.115849 3.033960 3.901904 4.239115 13 O 3.982096 3.963530 4.139816 4.157041 4.367753 14 H 3.482352 4.012204 3.735662 2.592552 4.207085 15 H 3.986281 3.495511 2.603519 3.650492 4.951926 16 O 4.477406 3.660869 3.514632 4.922302 5.057640 17 O 3.644181 4.431042 4.918776 3.554234 3.688549 18 C 2.472367 2.929250 2.515054 1.372144 3.419892 19 H 3.255785 3.761164 3.233710 2.011752 4.154775 20 H 2.979029 3.548240 3.240537 1.959620 3.765012 21 C 2.928880 2.471258 1.371975 2.519050 4.001806 22 H 3.797637 3.263164 2.003516 3.287043 4.883361 23 H 3.509331 2.953456 1.954924 3.215337 4.503157 6 7 8 9 10 6 H 0.000000 7 H 2.424586 0.000000 8 H 4.267805 4.816084 0.000000 9 C 4.180337 4.674475 3.342153 0.000000 10 C 3.971619 3.809559 2.756700 1.497236 0.000000 11 C 3.509979 2.785512 3.768554 2.316208 1.387281 12 C 3.459646 3.302312 4.688240 2.260066 2.319389 13 O 4.331070 4.617628 4.652044 1.442330 2.329196 14 H 4.963864 4.599129 2.813746 2.158585 1.088183 15 H 4.248112 2.870039 4.500480 3.259444 2.187085 16 O 3.723328 3.409718 5.782555 3.393381 3.487507 17 O 4.970675 5.763955 3.476820 1.195735 2.443423 18 C 4.004614 3.498588 2.021205 3.854346 2.576329 19 H 4.846343 4.150755 2.339723 3.731820 2.357638 20 H 4.552155 4.158651 2.249474 4.809667 3.617881 21 C 3.418441 2.022099 3.500438 4.330659 3.029658 22 H 4.150109 2.299623 4.209623 4.482536 3.101293 23 H 3.741292 2.264426 4.127916 5.367250 4.102557 11 12 13 14 15 11 C 0.000000 12 C 1.494040 0.000000 13 O 2.327726 1.442582 0.000000 14 H 2.204852 3.259560 3.081443 0.000000 15 H 1.086702 2.174851 3.098654 2.623958 0.000000 16 O 2.440676 1.195796 2.305200 4.399638 2.776689 17 O 3.484732 3.392961 2.305010 2.754838 4.399328 18 C 2.966625 4.290047 4.781292 2.637959 3.291269 19 H 2.951946 4.365384 4.678142 1.984712 3.114549 20 H 4.048418 5.342874 5.820373 3.577263 4.330630 21 C 2.577494 3.827558 4.788265 3.425798 2.593227 22 H 2.409870 3.725291 4.737426 3.361778 1.971779 23 H 3.630744 4.785786 5.820887 4.463348 3.569253 16 17 18 19 20 16 O 0.000000 17 O 4.461709 0.000000 18 C 5.232284 4.513098 0.000000 19 H 5.379134 4.337303 1.092913 0.000000 20 H 6.256712 5.334143 1.093196 1.794732 0.000000 21 C 4.456003 5.287225 1.694381 2.317290 2.335992 22 H 4.266572 5.520642 2.352639 2.512134 3.089059 23 H 5.283006 6.289455 2.330886 3.076820 2.507691 21 22 23 21 C 0.000000 22 H 1.094695 0.000000 23 H 1.094576 1.786716 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.161462 -0.778301 1.424153 2 6 0 1.154348 0.678858 1.465003 3 6 0 1.484559 1.298883 0.314327 4 6 0 1.482607 -1.328238 0.235440 5 1 0 0.940896 -1.355686 2.317475 6 1 0 0.920764 1.202298 2.387832 7 1 0 1.506204 2.392064 0.357972 8 1 0 1.510132 -2.421817 0.212379 9 6 0 -1.554866 -1.116439 -0.055513 10 6 0 -0.359440 -0.699978 -0.855034 11 6 0 -0.336887 0.687103 -0.848345 12 6 0 -1.522036 1.143381 -0.061333 13 8 0 -2.434445 0.026256 -0.085560 14 1 0 -0.208764 -1.329999 -1.729398 15 1 0 -0.131515 1.292821 -1.726894 16 8 0 -1.896476 2.250709 0.190751 17 8 0 -1.960256 -2.210518 0.206084 18 6 0 2.213353 -0.828110 -0.812729 19 1 0 1.769704 -1.174011 -1.749739 20 1 0 3.211541 -1.254898 -0.684080 21 6 0 2.232608 0.865030 -0.750807 22 1 0 1.838575 1.335477 -1.657324 23 1 0 3.237627 1.249037 -0.549382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2417160 0.8160522 0.6258478 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 465.5473276540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000011 -0.000027 -0.001450 Ang= -0.17 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) = 0.497622564566E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 1.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018881375 0.000321115 -0.054379623 2 6 -0.018649198 0.001582934 0.054708913 3 6 -0.074638583 -0.048262327 -0.064968871 4 6 -0.074128572 -0.045379827 0.067528546 5 1 -0.004405897 -0.007119278 0.003367174 6 1 -0.004386791 -0.007222027 -0.003158061 7 1 -0.000993247 -0.011531562 -0.019718103 8 1 -0.001002748 -0.010908801 0.019908725 9 6 0.047524454 -0.000778015 -0.040647501 10 6 0.000430979 -0.020565627 -0.012737573 11 6 0.004111694 -0.017370399 0.014433472 12 6 0.045385125 -0.001359326 0.042890452 13 8 -0.045501230 0.025640809 -0.000891136 14 1 -0.000609260 0.015525481 0.007142550 15 1 -0.000568795 0.013981145 -0.008850184 16 8 -0.023444275 -0.025091264 -0.037576169 17 8 -0.025405094 -0.025656042 0.035819612 18 6 0.066837054 0.048913204 -0.115148989 19 1 0.024678082 0.005197095 -0.001781074 20 1 0.007050091 0.026740789 -0.004440364 21 6 0.065789503 0.051022534 0.109652989 22 1 0.024546485 0.005350708 0.004228281 23 1 0.006261601 0.026968681 0.004616931 ------------------------------------------------------------------- Cartesian Forces: Max 0.115148989 RMS 0.036401055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130285543 RMS 0.021697041 Search for a saddle point. Step number 3 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01886 0.00215 0.00288 0.00646 0.00696 Eigenvalues --- 0.01048 0.01216 0.01288 0.01951 0.02187 Eigenvalues --- 0.02523 0.02566 0.02748 0.03164 0.03245 Eigenvalues --- 0.03508 0.04152 0.04557 0.04808 0.05344 Eigenvalues --- 0.05465 0.05690 0.05924 0.07540 0.07589 Eigenvalues --- 0.07646 0.08757 0.09693 0.10720 0.11396 Eigenvalues --- 0.12127 0.13437 0.14666 0.14908 0.15389 Eigenvalues --- 0.17515 0.17662 0.18588 0.22063 0.24303 Eigenvalues --- 0.27591 0.28196 0.29736 0.36645 0.38201 Eigenvalues --- 0.39677 0.39843 0.39935 0.40108 0.40841 Eigenvalues --- 0.41109 0.42030 0.42526 0.43411 0.47979 Eigenvalues --- 0.59663 0.77183 0.79643 0.96821 0.99291 Eigenvalues --- 1.14346 1.45277 1.46160 Eigenvectors required to have negative eigenvalues: D45 D10 D6 D40 R23 1 -0.24087 -0.21112 0.20980 -0.20740 0.20691 D28 D21 D42 D39 D20 1 0.20356 -0.20000 0.19962 -0.19950 -0.19749 RFO step: Lambda0=1.273585004D-02 Lambda=-1.09051618D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.04977502 RMS(Int)= 0.00224383 Iteration 2 RMS(Cart)= 0.00332272 RMS(Int)= 0.00092822 Iteration 3 RMS(Cart)= 0.00000561 RMS(Int)= 0.00092821 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75475 -0.02288 0.00000 -0.07086 -0.07064 2.68411 R2 2.54840 0.03385 0.00000 0.04120 0.04125 2.58965 R3 2.05281 0.00693 0.00000 0.00976 0.00976 2.06257 R4 2.54765 0.03400 0.00000 0.04095 0.04109 2.58874 R5 2.05291 0.00692 0.00000 0.00968 0.00968 2.06259 R6 2.06786 0.01957 0.00000 0.01073 0.01073 2.07859 R7 2.59266 0.13029 0.00000 0.07682 0.07681 2.66947 R8 2.06768 0.01957 0.00000 0.01087 0.01087 2.07854 R9 2.59298 0.12995 0.00000 0.07716 0.07701 2.66999 R10 2.82937 0.01309 0.00000 -0.00383 -0.00352 2.82584 R11 2.72561 -0.01735 0.00000 -0.02602 -0.02673 2.69888 R12 2.25961 0.04725 0.00000 0.01895 0.01895 2.27857 R13 2.62158 -0.00284 0.00000 0.04034 0.04230 2.66388 R14 2.05637 0.00690 0.00000 0.01297 0.01360 2.06996 R15 2.82333 0.01316 0.00000 -0.00164 -0.00143 2.82190 R16 2.05357 0.00743 0.00000 0.01372 0.01418 2.06775 R17 2.72609 -0.01743 0.00000 -0.02590 -0.02661 2.69947 R18 2.25973 0.04729 0.00000 0.01896 0.01896 2.27869 R19 3.75056 0.01855 0.00000 0.00357 0.00403 3.75459 R20 3.72612 0.01728 0.00000 0.00879 0.00829 3.73441 R21 2.06531 0.02705 0.00000 0.01820 0.01807 2.08338 R22 2.06584 0.02169 0.00000 0.01957 0.01957 2.08541 R23 3.20192 -0.05890 0.00000 -0.12401 -0.12530 3.07662 R24 2.06867 0.02590 0.00000 0.01731 0.01665 2.08532 R25 2.06845 0.02174 0.00000 0.01875 0.01875 2.08720 A1 2.01916 0.01070 0.00000 0.01043 0.00936 2.02852 A2 2.10280 -0.00566 0.00000 0.01055 0.01067 2.11347 A3 2.16094 -0.00492 0.00000 -0.02003 -0.01990 2.14104 A4 2.02040 0.01057 0.00000 0.00919 0.00819 2.02859 A5 2.10191 -0.00561 0.00000 0.01125 0.01129 2.11320 A6 2.16049 -0.00482 0.00000 -0.01926 -0.01921 2.14129 A7 2.01557 0.00245 0.00000 0.00967 0.00989 2.02546 A8 2.27936 -0.01640 0.00000 -0.05324 -0.05444 2.22492 A9 1.91356 0.01498 0.00000 0.02824 0.02821 1.94177 A10 2.01767 0.00237 0.00000 0.00811 0.00834 2.02600 A11 2.28040 -0.01636 0.00000 -0.05263 -0.05399 2.22642 A12 1.91218 0.01494 0.00000 0.02851 0.02852 1.94070 A13 1.82907 0.00701 0.00000 0.02236 0.02111 1.85018 A14 2.26793 0.01959 0.00000 0.03671 0.03634 2.30427 A15 2.12082 -0.01724 0.00000 -0.03309 -0.03449 2.08633 A16 1.86348 -0.00294 0.00000 -0.00430 -0.00537 1.85810 A17 1.95906 0.01568 0.00000 0.03284 0.03116 1.99022 A18 2.19015 -0.00614 0.00000 -0.07051 -0.06911 2.12104 A19 1.87025 -0.00308 0.00000 -0.00828 -0.00889 1.86137 A20 2.16095 -0.00467 0.00000 -0.05760 -0.05624 2.10471 A21 1.98838 0.01458 0.00000 0.02456 0.02219 2.01058 A22 1.83006 0.00694 0.00000 0.02284 0.02144 1.85151 A23 2.26822 0.01957 0.00000 0.03640 0.03609 2.30431 A24 2.12068 -0.01720 0.00000 -0.03337 -0.03474 2.08594 A25 1.80026 0.00933 0.00000 0.02678 0.02648 1.82675 A26 1.67173 0.01466 0.00000 0.08412 0.08695 1.75868 A27 1.74402 0.01424 0.00000 0.05952 0.06241 1.80643 A28 1.90010 0.00518 0.00000 -0.03549 -0.03538 1.86471 A29 1.82769 0.00432 0.00000 0.02083 0.02122 1.84892 A30 1.92022 0.00535 0.00000 0.01585 0.01508 1.93530 A31 1.92622 0.00047 0.00000 -0.00107 -0.00095 1.92527 A32 1.93073 -0.00668 0.00000 0.01716 0.01787 1.94860 A33 1.95567 -0.00758 0.00000 -0.01814 -0.01846 1.93721 A34 2.00506 0.02543 0.00000 -0.06460 -0.06443 1.94063 A35 1.91577 0.00520 0.00000 0.01758 0.01646 1.93223 A36 1.88677 0.00661 0.00000 -0.02904 -0.02819 1.85858 A37 1.82019 0.00446 0.00000 0.02458 0.02489 1.84509 A38 1.97695 -0.00929 0.00000 -0.00378 -0.00361 1.97335 A39 1.94736 -0.00668 0.00000 -0.01455 -0.01462 1.93274 A40 1.90934 0.00132 0.00000 0.00697 0.00682 1.91617 A41 1.96012 0.02625 0.00000 -0.05059 -0.04988 1.91023 D1 -0.01288 0.00023 0.00000 0.00342 0.00334 -0.00954 D2 -3.12566 -0.00500 0.00000 -0.04036 -0.04095 3.11658 D3 3.10451 0.00526 0.00000 0.04508 0.04553 -3.13315 D4 -0.00827 0.00003 0.00000 0.00131 0.00124 -0.00703 D5 3.11787 0.00640 0.00000 0.03781 0.03788 -3.12743 D6 0.42516 -0.00084 0.00000 0.07518 0.07487 0.50003 D7 0.00139 0.00118 0.00000 -0.00590 -0.00552 -0.00413 D8 -2.69133 -0.00605 0.00000 0.03147 0.03147 -2.65986 D9 -3.11171 -0.00658 0.00000 -0.04200 -0.04209 3.12938 D10 -0.42384 0.00092 0.00000 -0.07656 -0.07638 -0.50022 D11 -0.00001 -0.00115 0.00000 0.00400 0.00354 0.00354 D12 2.68786 0.00634 0.00000 -0.03056 -0.03074 2.65712 D13 0.42423 -0.00172 0.00000 0.07035 0.07033 0.49456 D14 2.58840 -0.00560 0.00000 0.05787 0.05775 2.64615 D15 -1.66411 0.00105 0.00000 0.06495 0.06471 -1.59940 D16 3.13226 0.00346 0.00000 0.03501 0.03491 -3.11602 D17 -0.98676 -0.00041 0.00000 0.02253 0.02233 -0.96443 D18 1.04392 0.00623 0.00000 0.02961 0.02929 1.07321 D19 -2.50543 0.00433 0.00000 -0.08345 -0.08336 -2.58879 D20 1.71766 -0.00098 0.00000 -0.07617 -0.07607 1.64159 D21 -0.38700 0.00272 0.00000 -0.07497 -0.07475 -0.46176 D22 1.06444 -0.00062 0.00000 -0.04518 -0.04505 1.01939 D23 -0.99565 -0.00593 0.00000 -0.03789 -0.03776 -1.03341 D24 -3.10031 -0.00224 0.00000 -0.03670 -0.03644 -3.13676 D25 0.39109 -0.01448 0.00000 -0.05017 -0.04985 0.34124 D26 -2.07166 -0.01796 0.00000 0.02501 0.02562 -2.04603 D27 -3.13661 0.00712 0.00000 0.01441 0.01539 -3.12122 D28 0.68382 0.00364 0.00000 0.08960 0.09086 0.77469 D29 -0.61402 0.02024 0.00000 0.07185 0.07149 -0.54253 D30 2.87308 -0.00859 0.00000 -0.00371 -0.00136 2.87172 D31 -0.01124 0.00029 0.00000 0.00231 0.00243 -0.00881 D32 -2.38244 -0.01458 0.00000 0.03760 0.03719 -2.34525 D33 2.33555 0.01569 0.00000 -0.02774 -0.02657 2.30897 D34 -0.03565 0.00082 0.00000 0.00755 0.00819 -0.02746 D35 -2.59169 -0.00919 0.00000 -0.06367 -0.06078 -2.65246 D36 1.38050 -0.01774 0.00000 -0.01526 -0.01184 1.36866 D37 -0.37236 0.01412 0.00000 0.04639 0.04587 -0.32648 D38 -3.13110 -0.00763 0.00000 -0.01867 -0.01975 3.13234 D39 2.08379 0.01881 0.00000 -0.02379 -0.02447 2.05932 D40 -0.67495 -0.00294 0.00000 -0.08885 -0.09009 -0.76504 D41 -1.50003 0.01886 0.00000 0.03278 0.03103 -1.46899 D42 2.45694 0.01046 0.00000 0.08567 0.08415 2.54109 D43 0.60710 -0.02010 0.00000 -0.07021 -0.06987 0.53724 D44 -2.87700 0.00876 0.00000 0.00557 0.00311 -2.87388 D45 0.31442 0.00728 0.00000 -0.08543 -0.08379 0.23063 D46 -0.10379 -0.00484 0.00000 0.03579 0.03457 -0.06922 D47 0.61040 0.00517 0.00000 0.01683 0.01568 0.62608 D48 2.60723 0.01351 0.00000 0.02121 0.02077 2.62799 D49 -1.50161 -0.00062 0.00000 0.00936 0.00905 -1.49256 D50 -0.02536 -0.00026 0.00000 0.00353 0.00344 -0.02192 D51 -2.13598 -0.00616 0.00000 0.03072 0.03029 -2.10568 D52 1.98343 0.00445 0.00000 0.03575 0.03531 2.01874 D53 2.07466 0.00538 0.00000 -0.01940 -0.01939 2.05527 D54 -0.03595 -0.00052 0.00000 0.00778 0.00746 -0.02849 D55 -2.19973 0.01009 0.00000 0.01282 0.01248 -2.18725 D56 -2.05105 -0.00439 0.00000 -0.02123 -0.02098 -2.07203 D57 2.12152 -0.01029 0.00000 0.00595 0.00587 2.12740 D58 -0.04225 0.00032 0.00000 0.01098 0.01089 -0.03137 D59 -0.77461 -0.00435 0.00000 0.03340 0.03352 -0.74109 D60 1.35231 0.00087 0.00000 0.03264 0.03230 1.38461 D61 -2.74648 -0.01370 0.00000 0.01617 0.01575 -2.73073 Item Value Threshold Converged? Maximum Force 0.130286 0.000450 NO RMS Force 0.021697 0.000300 NO Maximum Displacement 0.184037 0.001800 NO RMS Displacement 0.049821 0.001200 NO Predicted change in Energy=-4.166328D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.455160 1.101422 0.720221 2 6 0 -1.464805 1.089309 -0.700065 3 6 0 -0.281584 1.400664 -1.316245 4 6 0 -0.260291 1.411881 1.315083 5 1 0 -2.352347 0.857870 1.292091 6 1 0 -2.368033 0.829774 -1.255166 7 1 0 -0.289234 1.378749 -2.415944 8 1 0 -0.251988 1.407030 2.414959 9 6 0 0.066074 -1.630055 1.123476 10 6 0 0.769932 -0.373030 0.722718 11 6 0 0.794424 -0.360883 -0.686681 12 6 0 0.118054 -1.613684 -1.137134 13 8 0 0.125733 -2.494034 -0.012175 14 1 0 1.666829 -0.156377 1.313048 15 1 0 1.712446 -0.107506 -1.225492 16 8 0 -0.117316 -2.054237 -2.234649 17 8 0 -0.221487 -2.085346 2.202313 18 6 0 0.772095 2.227489 0.800068 19 1 0 1.721481 1.825965 1.191087 20 1 0 0.588978 3.238462 1.202840 21 6 0 0.748353 2.235034 -0.827818 22 1 0 1.687724 1.867869 -1.275586 23 1 0 0.521535 3.245812 -1.210967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420370 0.000000 3 C 2.369392 1.369902 0.000000 4 C 1.370386 2.369752 2.631438 0.000000 5 H 1.091466 2.193167 3.374330 2.164291 0.000000 6 H 2.193008 1.091475 2.164005 3.374553 2.547461 7 H 3.357354 2.099997 1.099944 3.731286 4.275193 8 H 2.100751 3.357863 3.731326 1.099918 2.444159 9 C 3.152417 3.614392 3.906195 3.065388 3.473753 10 C 2.669279 3.026020 2.899835 2.144332 3.404104 11 C 3.029578 2.684652 2.158053 2.874400 3.911914 12 C 3.646446 3.162696 3.045995 3.912870 4.255890 13 O 3.995363 3.980371 4.127369 4.143283 4.367751 14 H 3.417648 3.925747 3.624067 2.484598 4.145228 15 H 3.909097 3.435603 2.501793 3.557352 4.877778 16 O 4.525403 3.748674 3.578658 4.963367 5.090543 17 O 3.724787 4.477507 4.953395 3.608223 3.745876 18 C 2.497012 2.923965 2.504527 1.412897 3.446749 19 H 3.292071 3.777769 3.237261 2.028364 4.188495 20 H 2.996392 3.529579 3.237463 2.017487 3.785047 21 C 2.921810 2.495411 1.412623 2.507383 4.000617 22 H 3.801106 3.297851 2.024378 3.273263 4.892366 23 H 3.497888 2.976083 2.015106 3.217994 4.497418 6 7 8 9 10 6 H 0.000000 7 H 2.443397 0.000000 8 H 4.275592 4.831129 0.000000 9 C 4.199235 4.659039 3.315566 0.000000 10 C 3.899434 3.747234 2.660190 1.495371 0.000000 11 C 3.426657 2.681602 3.720304 2.327651 1.409664 12 C 3.487843 3.279618 4.677500 2.261266 2.328780 13 O 4.337233 4.576981 4.609983 1.428187 2.335319 14 H 4.883475 4.481983 2.709300 2.184051 1.095377 15 H 4.186847 2.762762 4.405191 3.247514 2.180449 16 O 3.787167 3.442066 5.798048 3.389774 3.515634 17 O 5.005971 5.773460 3.498976 1.205766 2.470655 18 C 4.004747 3.491347 2.080811 3.934934 2.601670 19 H 4.868334 4.153751 2.359651 3.832626 2.441392 20 H 4.537344 4.162378 2.351723 4.897161 3.647757 21 C 3.445178 2.081335 3.493118 4.383145 3.034242 22 H 4.186553 2.334099 4.194637 4.541004 3.139616 23 H 3.766802 2.365426 4.138453 5.425048 4.110578 11 12 13 14 15 11 C 0.000000 12 C 1.493283 0.000000 13 O 2.335046 1.428499 0.000000 14 H 2.191307 3.244354 3.097714 0.000000 15 H 1.094204 2.195100 3.112123 2.539420 0.000000 16 O 2.468790 1.205830 2.278571 4.401272 2.855904 17 O 3.514560 3.389640 2.278496 2.842085 4.404747 18 C 2.985061 4.351451 4.834283 2.597405 3.230999 19 H 3.027829 4.452278 4.759899 1.986842 3.094875 20 H 4.070354 5.407455 5.878126 3.563543 4.284213 21 C 2.600159 3.912235 4.839113 3.338525 2.564199 22 H 2.472272 3.821550 4.802314 3.286188 1.976165 23 H 3.654804 4.876776 5.877039 4.388307 3.558542 16 17 18 19 20 16 O 0.000000 17 O 4.438294 0.000000 18 C 5.322944 4.642633 0.000000 19 H 5.492978 4.482863 1.102475 0.000000 20 H 6.350421 5.477109 1.103551 1.810482 0.000000 21 C 4.596347 5.365441 1.628076 2.278221 2.270647 22 H 4.422769 5.600783 2.296963 2.467260 3.037822 23 H 5.435676 6.373680 2.268044 3.037383 2.414760 21 22 23 21 C 0.000000 22 H 1.103505 0.000000 23 H 1.104501 1.806350 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.166815 -0.755530 1.432619 2 6 0 1.157252 0.664247 1.472527 3 6 0 1.465226 1.304944 0.301505 4 6 0 1.471706 -1.325349 0.224187 5 1 0 0.925642 -1.345954 2.318357 6 1 0 0.902112 1.200437 2.388345 7 1 0 1.445286 2.404267 0.332635 8 1 0 1.464878 -2.424789 0.192503 9 6 0 -1.571097 -1.121703 -0.086424 10 6 0 -0.316032 -0.708179 -0.786384 11 6 0 -0.301484 0.701400 -0.780929 12 6 0 -1.550922 1.139470 -0.090356 13 8 0 -2.433284 0.016417 -0.118611 14 1 0 -0.103812 -1.279650 -1.696458 15 1 0 -0.050623 1.259200 -1.688238 16 8 0 -1.988641 2.232469 0.169991 17 8 0 -2.027206 -2.205646 0.179851 18 6 0 2.284320 -0.789855 -0.800109 19 1 0 1.878522 -1.159901 -1.756062 20 1 0 3.295263 -1.198141 -0.629461 21 6 0 2.294834 0.837141 -0.741766 22 1 0 1.924917 1.305420 -1.669990 23 1 0 3.307138 1.213668 -0.510702 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2625149 0.7961096 0.6144728 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 464.7381669392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000067 0.006008 -0.001832 Ang= -0.72 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) = 0.678545817613E-02 A.U. after 15 cycles NFock= 14 Conv=0.45D-08 -V/T= 1.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020989532 0.002598623 -0.041354082 2 6 -0.020370064 0.003265504 0.041599841 3 6 -0.030825449 -0.043615813 -0.046969712 4 6 -0.030828981 -0.042503643 0.048509256 5 1 -0.002328874 -0.005154436 0.002393782 6 1 -0.002338534 -0.005132363 -0.002252891 7 1 0.000609712 -0.009192184 -0.010983908 8 1 0.000500535 -0.008699266 0.011187431 9 6 0.036799100 -0.000070939 -0.019395119 10 6 -0.004056091 -0.000900937 0.002363360 11 6 -0.002928819 -0.000091145 -0.001345894 12 6 0.036107838 -0.000273144 0.020937461 13 8 -0.037787567 0.015486569 -0.000707237 14 1 -0.002584734 0.007294210 0.006287381 15 1 -0.002495861 0.006468501 -0.007636003 16 8 -0.015445235 -0.015138006 -0.019197108 17 8 -0.016338811 -0.015297488 0.018222840 18 6 0.033990967 0.030743120 -0.081125405 19 1 0.018635480 0.006988609 -0.002800167 20 1 0.005429499 0.016943862 -0.003191732 21 6 0.033715007 0.032023800 0.078079494 22 1 0.018438457 0.007257146 0.004172745 23 1 0.005091956 0.016999420 0.003205667 ------------------------------------------------------------------- Cartesian Forces: Max 0.081125405 RMS 0.024203024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.083637733 RMS 0.014282000 Search for a saddle point. Step number 4 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07317 0.00116 0.00412 0.00647 0.00697 Eigenvalues --- 0.01047 0.01216 0.01289 0.01937 0.02183 Eigenvalues --- 0.02520 0.02564 0.02749 0.03157 0.03246 Eigenvalues --- 0.04024 0.04148 0.04555 0.04797 0.05370 Eigenvalues --- 0.05450 0.05686 0.05915 0.07277 0.07524 Eigenvalues --- 0.07548 0.09408 0.09498 0.10679 0.11344 Eigenvalues --- 0.12186 0.13362 0.14608 0.14632 0.15319 Eigenvalues --- 0.17242 0.17567 0.18491 0.22034 0.24115 Eigenvalues --- 0.27137 0.28475 0.29704 0.36788 0.38087 Eigenvalues --- 0.39654 0.39843 0.40027 0.40107 0.40837 Eigenvalues --- 0.41109 0.41986 0.42448 0.43378 0.48310 Eigenvalues --- 0.60617 0.77897 0.79577 0.95669 0.99152 Eigenvalues --- 1.14920 1.45273 1.46198 Eigenvectors required to have negative eigenvalues: D10 D6 D21 A34 D13 1 -0.23058 0.22913 -0.21737 -0.21537 0.20513 D32 D19 D40 D20 D28 1 0.20398 -0.20050 -0.19273 -0.19221 0.19141 RFO step: Lambda0=1.076889806D-02 Lambda=-7.76561086D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.06100418 RMS(Int)= 0.00413129 Iteration 2 RMS(Cart)= 0.00523440 RMS(Int)= 0.00050081 Iteration 3 RMS(Cart)= 0.00001101 RMS(Int)= 0.00050075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68411 -0.01672 0.00000 -0.00210 -0.00183 2.68228 R2 2.58965 0.03040 0.00000 0.01016 0.01028 2.59994 R3 2.06257 0.00432 0.00000 0.00469 0.00469 2.06726 R4 2.58874 0.03038 0.00000 0.00998 0.01009 2.59883 R5 2.06259 0.00430 0.00000 0.00466 0.00466 2.06725 R6 2.07859 0.01116 0.00000 0.00233 0.00233 2.08092 R7 2.66947 0.08335 0.00000 0.04770 0.04758 2.71705 R8 2.07854 0.01123 0.00000 0.00238 0.00238 2.08092 R9 2.66999 0.08364 0.00000 0.04788 0.04779 2.71778 R10 2.82584 0.00711 0.00000 0.00181 0.00202 2.82786 R11 2.69888 -0.01048 0.00000 -0.01785 -0.01839 2.68049 R12 2.27857 0.02598 0.00000 0.00970 0.00970 2.28826 R13 2.66388 0.00895 0.00000 -0.01047 -0.00931 2.65457 R14 2.06996 0.00401 0.00000 -0.00287 -0.00261 2.06736 R15 2.82190 0.00718 0.00000 0.00120 0.00138 2.82327 R16 2.06775 0.00438 0.00000 -0.00260 -0.00235 2.06539 R17 2.69947 -0.01047 0.00000 -0.01766 -0.01820 2.68127 R18 2.27869 0.02602 0.00000 0.00973 0.00973 2.28841 R19 3.75459 0.00153 0.00000 0.03677 0.03681 3.79140 R20 3.73441 0.00122 0.00000 0.02939 0.02929 3.76370 R21 2.08338 0.01074 0.00000 0.01878 0.01867 2.10205 R22 2.08541 0.01346 0.00000 0.01569 0.01569 2.10110 R23 3.07662 -0.04477 0.00000 -0.23951 -0.24025 2.83636 R24 2.08532 0.01065 0.00000 0.01762 0.01738 2.10270 R25 2.08720 0.01340 0.00000 0.01572 0.01572 2.10293 A1 2.02852 0.00676 0.00000 0.00572 0.00578 2.03430 A2 2.11347 -0.00324 0.00000 -0.00469 -0.00473 2.10875 A3 2.14104 -0.00358 0.00000 -0.00100 -0.00103 2.14001 A4 2.02859 0.00687 0.00000 0.00558 0.00564 2.03423 A5 2.11320 -0.00331 0.00000 -0.00479 -0.00482 2.10838 A6 2.14129 -0.00361 0.00000 -0.00077 -0.00080 2.14049 A7 2.02546 0.00256 0.00000 0.02317 0.02323 2.04870 A8 2.22492 -0.01289 0.00000 -0.03800 -0.03824 2.18668 A9 1.94177 0.01084 0.00000 0.03017 0.03006 1.97182 A10 2.02600 0.00260 0.00000 0.02316 0.02329 2.04929 A11 2.22642 -0.01307 0.00000 -0.03863 -0.03897 2.18745 A12 1.94070 0.01088 0.00000 0.03047 0.03038 1.97108 A13 1.85018 0.00546 0.00000 0.01011 0.00986 1.86004 A14 2.30427 0.01205 0.00000 0.02343 0.02282 2.32708 A15 2.08633 -0.01201 0.00000 -0.01713 -0.01800 2.06833 A16 1.85810 -0.00311 0.00000 0.00007 -0.00052 1.85758 A17 1.99022 0.01017 0.00000 0.03381 0.03190 2.02212 A18 2.12104 -0.00362 0.00000 0.02476 0.02440 2.14544 A19 1.86137 -0.00331 0.00000 0.00092 0.00040 1.86177 A20 2.10471 -0.00299 0.00000 0.02472 0.02438 2.12908 A21 2.01058 0.00998 0.00000 0.03345 0.03127 2.04185 A22 1.85151 0.00549 0.00000 0.00979 0.00949 1.86100 A23 2.30431 0.01204 0.00000 0.02372 0.02312 2.32743 A24 2.08594 -0.01203 0.00000 -0.01713 -0.01800 2.06794 A25 1.82675 0.00741 0.00000 0.01284 0.01245 1.83920 A26 1.75868 -0.00769 0.00000 -0.05125 -0.05007 1.70861 A27 1.80643 -0.00972 0.00000 -0.04728 -0.04585 1.76058 A28 1.86471 -0.00503 0.00000 -0.01094 -0.01071 1.85401 A29 1.84892 0.00834 0.00000 0.00213 0.00226 1.85117 A30 1.93530 0.00558 0.00000 0.04843 0.04838 1.98368 A31 1.92527 0.00022 0.00000 -0.01000 -0.01013 1.91514 A32 1.94860 0.00087 0.00000 -0.00711 -0.00765 1.94095 A33 1.93721 -0.00936 0.00000 -0.02122 -0.02163 1.91558 A34 1.94063 -0.01776 0.00000 0.01072 0.01069 1.95132 A35 1.93223 0.00535 0.00000 0.04713 0.04700 1.97923 A36 1.85858 -0.00424 0.00000 -0.00921 -0.00874 1.84984 A37 1.84509 0.00859 0.00000 0.00294 0.00308 1.84817 A38 1.97335 -0.00047 0.00000 -0.00953 -0.01020 1.96315 A39 1.93274 -0.00895 0.00000 -0.01958 -0.01994 1.91280 A40 1.91617 0.00060 0.00000 -0.01027 -0.01051 1.90566 A41 1.91023 -0.01527 0.00000 0.01457 0.01499 1.92523 D1 -0.00954 0.00011 0.00000 -0.00088 -0.00077 -0.01031 D2 3.11658 -0.00363 0.00000 0.00054 0.00039 3.11697 D3 -3.13315 0.00376 0.00000 -0.00257 -0.00227 -3.13542 D4 -0.00703 0.00002 0.00000 -0.00116 -0.00111 -0.00814 D5 -3.12743 0.00404 0.00000 -0.00387 -0.00353 -3.13095 D6 0.50003 -0.00043 0.00000 -0.05219 -0.05179 0.44823 D7 -0.00413 0.00033 0.00000 -0.00219 -0.00204 -0.00617 D8 -2.65986 -0.00414 0.00000 -0.05050 -0.05031 -2.71017 D9 3.12938 -0.00423 0.00000 0.00288 0.00254 3.13192 D10 -0.50022 0.00047 0.00000 0.05174 0.05145 -0.44878 D11 0.00354 -0.00043 0.00000 0.00148 0.00140 0.00494 D12 2.65712 0.00427 0.00000 0.05033 0.05030 2.70742 D13 0.49456 -0.00084 0.00000 -0.03809 -0.03814 0.45642 D14 2.64615 -0.00094 0.00000 -0.02736 -0.02769 2.61847 D15 -1.59940 0.00184 0.00000 -0.04197 -0.04224 -1.64164 D16 -3.11602 0.00214 0.00000 0.00833 0.00836 -3.10766 D17 -0.96443 0.00204 0.00000 0.01907 0.01881 -0.94562 D18 1.07321 0.00482 0.00000 0.00446 0.00426 1.07747 D19 -2.58879 0.00017 0.00000 0.03148 0.03177 -2.55702 D20 1.64159 -0.00175 0.00000 0.04719 0.04737 1.68896 D21 -0.46176 0.00134 0.00000 0.04455 0.04457 -0.41719 D22 1.01939 -0.00260 0.00000 -0.01436 -0.01406 1.00533 D23 -1.03341 -0.00453 0.00000 0.00135 0.00154 -1.03187 D24 -3.13676 -0.00144 0.00000 -0.00129 -0.00126 -3.13802 D25 0.34124 -0.01141 0.00000 -0.03054 -0.03027 0.31097 D26 -2.04603 -0.01248 0.00000 -0.09642 -0.09683 -2.14287 D27 -3.12122 0.00614 0.00000 0.02575 0.02646 -3.09477 D28 0.77469 0.00507 0.00000 -0.04013 -0.04011 0.73458 D29 -0.54253 0.01630 0.00000 0.04864 0.04817 -0.49436 D30 2.87172 -0.00341 0.00000 -0.00734 -0.00666 2.86507 D31 -0.00881 0.00002 0.00000 -0.00065 -0.00061 -0.00942 D32 -2.34525 -0.00856 0.00000 -0.07686 -0.07638 -2.42163 D33 2.30897 0.00854 0.00000 0.07494 0.07469 2.38367 D34 -0.02746 -0.00003 0.00000 -0.00127 -0.00108 -0.02854 D35 -2.65246 0.00347 0.00000 0.03164 0.03351 -2.61895 D36 1.36866 0.00052 0.00000 -0.03476 -0.03444 1.33423 D37 -0.32648 0.01145 0.00000 0.03174 0.03142 -0.29506 D38 3.13234 -0.00639 0.00000 -0.02522 -0.02594 3.10640 D39 2.05932 0.01313 0.00000 0.09973 0.10011 2.15942 D40 -0.76504 -0.00471 0.00000 0.04277 0.04275 -0.72230 D41 -1.46899 -0.00053 0.00000 0.02446 0.02456 -1.44443 D42 2.54109 -0.00355 0.00000 -0.04384 -0.04527 2.49583 D43 0.53724 -0.01631 0.00000 -0.04916 -0.04868 0.48856 D44 -2.87388 0.00358 0.00000 0.00735 0.00663 -2.86725 D45 0.23063 -0.00008 0.00000 0.06401 0.06346 0.29408 D46 -0.06922 -0.00137 0.00000 -0.04450 -0.04381 -0.11303 D47 0.62608 -0.00883 0.00000 -0.00790 -0.00843 0.61765 D48 2.62799 -0.00163 0.00000 -0.01640 -0.01650 2.61150 D49 -1.49256 -0.01294 0.00000 -0.05612 -0.05642 -1.54897 D50 -0.02192 -0.00014 0.00000 -0.00450 -0.00460 -0.02652 D51 -2.10568 0.00186 0.00000 -0.01937 -0.01972 -2.12541 D52 2.01874 0.00825 0.00000 0.01613 0.01571 2.03445 D53 2.05527 -0.00220 0.00000 0.00926 0.00941 2.06468 D54 -0.02849 -0.00021 0.00000 -0.00561 -0.00572 -0.03421 D55 -2.18725 0.00619 0.00000 0.02989 0.02971 -2.15754 D56 -2.07203 -0.00812 0.00000 -0.02434 -0.02403 -2.09606 D57 2.12740 -0.00613 0.00000 -0.03921 -0.03915 2.08824 D58 -0.03137 0.00026 0.00000 -0.00371 -0.00372 -0.03509 D59 -0.74109 0.01024 0.00000 -0.00519 -0.00485 -0.74594 D60 1.38461 0.01371 0.00000 0.04146 0.04153 1.42613 D61 -2.73073 0.00214 0.00000 0.00118 0.00107 -2.72966 Item Value Threshold Converged? Maximum Force 0.083638 0.000450 NO RMS Force 0.014282 0.000300 NO Maximum Displacement 0.242887 0.001800 NO RMS Displacement 0.062441 0.001200 NO Predicted change in Energy=-3.099445D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441148 1.038488 0.723762 2 6 0 -1.452993 1.023200 -0.695505 3 6 0 -0.282156 1.377511 -1.323912 4 6 0 -0.255928 1.394037 1.325210 5 1 0 -2.332784 0.763356 1.294735 6 1 0 -2.351854 0.728649 -1.245047 7 1 0 -0.273319 1.361296 -2.424933 8 1 0 -0.227938 1.400611 2.426012 9 6 0 0.038578 -1.569371 1.117468 10 6 0 0.838001 -0.367329 0.723332 11 6 0 0.870705 -0.354854 -0.680969 12 6 0 0.104664 -1.553269 -1.138197 13 8 0 -0.002798 -2.417960 -0.018401 14 1 0 1.715965 -0.154855 1.340475 15 1 0 1.777815 -0.104278 -1.236776 16 8 0 -0.191084 -1.983731 -2.230762 17 8 0 -0.322484 -2.013870 2.184392 18 6 0 0.761769 2.220402 0.733777 19 1 0 1.733712 1.838944 1.117383 20 1 0 0.584430 3.248809 1.117377 21 6 0 0.735283 2.227123 -0.766914 22 1 0 1.696681 1.885565 -1.210940 23 1 0 0.508298 3.253702 -1.131584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419399 0.000000 3 C 2.377219 1.375243 0.000000 4 C 1.375827 2.377767 2.649303 0.000000 5 H 1.093948 2.191485 3.382244 2.170719 0.000000 6 H 2.191254 1.093941 2.170459 3.382583 2.540091 7 H 3.373767 2.120580 1.101175 3.750326 4.293583 8 H 2.121478 3.374474 3.750387 1.101178 2.473108 9 C 3.024156 3.497582 3.840224 2.985243 3.331125 10 C 2.677843 3.032380 2.913834 2.159016 3.414503 11 C 3.042915 2.701632 2.177970 2.890100 3.926339 12 C 3.545931 3.043101 2.962025 3.858110 4.150549 13 O 3.816633 3.795144 4.023431 4.049776 4.156192 14 H 3.431000 3.946559 3.666005 2.507521 4.151816 15 H 3.938444 3.464434 2.539049 3.597892 4.904932 16 O 4.407457 3.604312 3.482617 4.904942 4.956057 17 O 3.563950 4.335396 4.879681 3.515175 3.542003 18 C 2.499973 2.895050 2.456487 1.438186 3.466110 19 H 3.297787 3.755941 3.199463 2.049341 4.210075 20 H 3.023808 3.520081 3.195719 2.046845 3.836544 21 C 2.893409 2.498616 1.437800 2.460388 3.975681 22 H 3.782404 3.306024 2.046137 3.238261 4.875895 23 H 3.485659 3.001994 2.044969 3.174623 4.490055 6 7 8 9 10 6 H 0.000000 7 H 2.472383 0.000000 8 H 4.294092 4.851316 0.000000 9 C 4.071429 4.608111 3.256395 0.000000 10 C 3.905235 3.759621 2.675997 1.496437 0.000000 11 C 3.446309 2.700994 3.733900 2.324191 1.404737 12 C 3.354556 3.208309 4.641079 2.256691 2.325839 13 O 4.113863 4.488580 4.539530 1.418455 2.337134 14 H 4.900271 4.520427 2.715994 2.205496 1.093998 15 H 4.212837 2.786893 4.438891 3.273211 2.189628 16 O 3.605214 3.351667 5.756794 3.381580 3.521142 17 O 4.837438 5.713146 3.424325 1.210897 2.488477 18 C 3.979412 3.433208 2.124909 3.877190 2.588875 19 H 4.848265 4.099307 2.398481 3.806585 2.413548 20 H 4.533654 4.104436 2.405889 4.849001 3.646372 21 C 3.464743 2.125079 3.435941 4.295306 2.993754 22 H 4.210731 2.372665 4.143279 4.484124 3.090998 23 H 3.816967 2.421750 4.078294 5.342368 4.081824 11 12 13 14 15 11 C 0.000000 12 C 1.494012 0.000000 13 O 2.336323 1.418866 0.000000 14 H 2.200160 3.270423 3.149973 0.000000 15 H 1.092959 2.215565 3.163565 2.578489 0.000000 16 O 2.486462 1.210976 2.262420 4.442450 2.897743 17 O 3.519422 3.381450 2.262252 2.885031 4.445468 18 C 2.940292 4.263410 4.760749 2.630669 3.212408 19 H 2.965064 4.387316 4.735683 2.006320 3.052887 20 H 4.037622 5.327076 5.809225 3.593755 4.267247 21 C 2.586954 3.850570 4.762544 3.328160 2.596743 22 H 2.445932 3.790170 4.778148 3.267018 1.991664 23 H 3.654595 4.823892 5.802425 4.380388 3.591485 16 17 18 19 20 16 O 0.000000 17 O 4.417212 0.000000 18 C 5.231745 4.605317 0.000000 19 H 5.433945 4.495623 1.112356 0.000000 20 H 6.260266 5.445806 1.111854 1.818947 0.000000 21 C 4.553274 5.274002 1.500939 2.167514 2.148756 22 H 4.424381 5.550756 2.183598 2.329084 2.918321 23 H 5.397039 6.279587 2.147447 2.925924 2.250255 21 22 23 21 C 0.000000 22 H 1.112703 0.000000 23 H 1.112821 1.813933 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044300 -0.767014 1.432671 2 6 0 1.026890 0.651348 1.484064 3 6 0 1.415127 1.312687 0.342488 4 6 0 1.435743 -1.334633 0.242090 5 1 0 0.743451 -1.363032 2.299259 6 1 0 0.705012 1.175186 2.388881 7 1 0 1.397804 2.413512 0.364216 8 1 0 1.444525 -2.434204 0.183285 9 6 0 -1.517837 -1.119882 -0.134636 10 6 0 -0.293015 -0.702851 -0.886448 11 6 0 -0.281329 0.701819 -0.879161 12 6 0 -1.502598 1.136756 -0.136594 13 8 0 -2.368703 0.014019 -0.086565 14 1 0 -0.053715 -1.294888 -1.774738 15 1 0 -0.004544 1.283103 -1.762370 16 8 0 -1.943045 2.220364 0.176876 17 8 0 -1.971557 -2.196751 0.182794 18 6 0 2.291309 -0.714379 -0.733446 19 1 0 1.939447 -1.070564 -1.726754 20 1 0 3.314458 -1.102408 -0.536418 21 6 0 2.295360 0.784969 -0.664473 22 1 0 1.982030 1.255806 -1.622725 23 1 0 3.314266 1.143511 -0.396801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2676525 0.8252074 0.6368489 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 467.2995035206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 -0.002597 0.011364 -0.000825 Ang= -1.34 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) = -0.167140669110E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9996 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 -0.012119507 0.004301596 -0.028960155 2 6 -0.011406329 0.004957537 0.028997067 3 6 -0.024858684 -0.029030489 -0.035536865 4 6 -0.024785091 -0.027972973 0.036551138 5 1 -0.000711785 -0.004607899 0.001827495 6 1 -0.000714178 -0.004538427 -0.001704428 7 1 0.001553583 -0.007287395 -0.006380019 8 1 0.001420772 -0.006842864 0.006515670 9 6 0.030886904 -0.004357011 -0.007021790 10 6 -0.003952541 -0.007319118 0.002824521 11 6 -0.002760195 -0.006355247 -0.001660574 12 6 0.030527839 -0.004134698 0.008648040 13 8 -0.032109898 0.010666086 -0.000765617 14 1 -0.003123522 0.007173378 0.005474400 15 1 -0.003283876 0.006552779 -0.006826959 16 8 -0.011478172 -0.007812987 -0.011150314 17 8 -0.012138991 -0.007861385 0.010347732 18 6 0.023082488 0.020907734 -0.007636884 19 1 0.013872215 0.008131342 0.001048620 20 1 0.004449264 0.012348761 0.002775101 21 6 0.020280349 0.022467777 0.005115697 22 1 0.013566347 0.008162590 0.000279110 23 1 0.003803008 0.012450912 -0.002760984 ------------------------------------------------------------------- Cartesian Forces: Max 0.036551138 RMS 0.014583551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056032438 RMS 0.009450854 Search for a saddle point. Step number 5 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08900 0.00250 0.00402 0.00640 0.00698 Eigenvalues --- 0.01046 0.01216 0.01650 0.02080 0.02180 Eigenvalues --- 0.02520 0.02646 0.02745 0.03187 0.03242 Eigenvalues --- 0.03719 0.04548 0.04785 0.05164 0.05404 Eigenvalues --- 0.05451 0.05906 0.06086 0.07380 0.07425 Eigenvalues --- 0.07523 0.09463 0.10677 0.11328 0.11926 Eigenvalues --- 0.13373 0.14291 0.14525 0.15323 0.16812 Eigenvalues --- 0.17497 0.18471 0.22009 0.22369 0.24182 Eigenvalues --- 0.27953 0.29085 0.31063 0.36967 0.38109 Eigenvalues --- 0.39639 0.39842 0.40027 0.40114 0.40837 Eigenvalues --- 0.41085 0.41983 0.42560 0.43379 0.48280 Eigenvalues --- 0.60613 0.78232 0.79626 0.95321 0.99197 Eigenvalues --- 1.15761 1.45270 1.46197 Eigenvectors required to have negative eigenvalues: D32 D21 D10 D6 D33 1 0.22672 -0.21668 -0.21638 0.21541 -0.21353 D19 D13 D40 D20 D28 1 -0.20379 0.20105 -0.19903 -0.19855 0.19631 RFO step: Lambda0=8.408258986D-04 Lambda=-4.69804068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.09139285 RMS(Int)= 0.00532236 Iteration 2 RMS(Cart)= 0.00549750 RMS(Int)= 0.00133661 Iteration 3 RMS(Cart)= 0.00004539 RMS(Int)= 0.00133616 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00133616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68228 -0.00926 0.00000 -0.07330 -0.07296 2.60931 R2 2.59994 0.01888 0.00000 0.03185 0.03206 2.63200 R3 2.06726 0.00269 0.00000 0.01163 0.01163 2.07889 R4 2.59883 0.01852 0.00000 0.03118 0.03130 2.63013 R5 2.06725 0.00267 0.00000 0.01153 0.01153 2.07878 R6 2.08092 0.00650 0.00000 0.00134 0.00134 2.08226 R7 2.71705 0.05566 0.00000 0.04907 0.04891 2.76596 R8 2.08092 0.00651 0.00000 0.00157 0.00157 2.08250 R9 2.71778 0.05603 0.00000 0.04997 0.04986 2.76764 R10 2.82786 0.00504 0.00000 -0.01131 -0.01097 2.81689 R11 2.68049 -0.00320 0.00000 -0.03353 -0.03448 2.64601 R12 2.28826 0.01562 0.00000 0.01208 0.01208 2.30035 R13 2.65457 0.01144 0.00000 0.03099 0.03283 2.68740 R14 2.06736 0.00587 0.00000 0.01145 0.01187 2.07923 R15 2.82327 0.00501 0.00000 -0.01123 -0.01092 2.81235 R16 2.06539 0.00639 0.00000 0.01280 0.01312 2.07851 R17 2.68127 -0.00305 0.00000 -0.03197 -0.03289 2.64838 R18 2.28841 0.01564 0.00000 0.01204 0.01204 2.30046 R19 3.79140 0.00661 0.00000 0.06984 0.06983 3.86122 R20 3.76370 0.00678 0.00000 0.06443 0.06434 3.82804 R21 2.10205 0.00887 0.00000 0.01159 0.01138 2.11343 R22 2.10110 0.01167 0.00000 0.02037 0.02037 2.12147 R23 2.83636 0.02215 0.00000 0.10334 0.10233 2.93869 R24 2.10270 0.00845 0.00000 0.01068 0.01042 2.11313 R25 2.10293 0.01162 0.00000 0.01969 0.01969 2.12262 A1 2.03430 0.01017 0.00000 0.04356 0.04304 2.07734 A2 2.10875 -0.00463 0.00000 -0.00770 -0.00875 2.10000 A3 2.14001 -0.00562 0.00000 -0.03697 -0.03787 2.10214 A4 2.03423 0.01023 0.00000 0.04262 0.04203 2.07626 A5 2.10838 -0.00466 0.00000 -0.00750 -0.00853 2.09985 A6 2.14049 -0.00564 0.00000 -0.03609 -0.03697 2.10352 A7 2.04870 0.00278 0.00000 0.03226 0.03241 2.08111 A8 2.18668 -0.00899 0.00000 -0.05702 -0.05676 2.12992 A9 1.97182 0.00671 0.00000 0.03796 0.03745 2.00927 A10 2.04929 0.00268 0.00000 0.03026 0.03037 2.07966 A11 2.18745 -0.00879 0.00000 -0.05509 -0.05480 2.13265 A12 1.97108 0.00658 0.00000 0.03730 0.03681 2.00789 A13 1.86004 0.00392 0.00000 0.03241 0.02683 1.88686 A14 2.32708 0.00732 0.00000 0.03828 0.03627 2.36335 A15 2.06833 -0.00766 0.00000 -0.03764 -0.04024 2.02810 A16 1.85758 -0.00195 0.00000 -0.00142 -0.00350 1.85409 A17 2.02212 0.00519 0.00000 0.05306 0.05176 2.07387 A18 2.14544 -0.00014 0.00000 0.01299 0.01274 2.15818 A19 1.86177 -0.00218 0.00000 -0.00291 -0.00492 1.85685 A20 2.12908 0.00027 0.00000 0.01863 0.01848 2.14757 A21 2.04185 0.00500 0.00000 0.04833 0.04674 2.08859 A22 1.86100 0.00398 0.00000 0.03235 0.02673 1.88773 A23 2.32743 0.00730 0.00000 0.03900 0.03700 2.36442 A24 2.06794 -0.00774 0.00000 -0.03877 -0.04139 2.02656 A25 1.83920 0.00498 0.00000 0.03996 0.03626 1.87546 A26 1.70861 0.00699 0.00000 0.03230 0.03156 1.74017 A27 1.76058 0.00661 0.00000 0.03226 0.03159 1.79217 A28 1.85401 0.00086 0.00000 0.01349 0.01411 1.86812 A29 1.85117 0.00458 0.00000 0.03666 0.03631 1.88748 A30 1.98368 -0.00272 0.00000 0.00132 0.00117 1.98485 A31 1.91514 -0.00225 0.00000 -0.03190 -0.03187 1.88327 A32 1.94095 0.00002 0.00000 -0.02041 -0.02136 1.91959 A33 1.91558 -0.00034 0.00000 0.00197 0.00169 1.91727 A34 1.95132 -0.00576 0.00000 -0.07095 -0.07222 1.87910 A35 1.97923 -0.00205 0.00000 0.00354 0.00330 1.98253 A36 1.84984 0.00093 0.00000 0.01576 0.01633 1.86617 A37 1.84817 0.00453 0.00000 0.03925 0.03891 1.88708 A38 1.96315 -0.00109 0.00000 -0.03328 -0.03417 1.92898 A39 1.91280 -0.00033 0.00000 0.00364 0.00318 1.91597 A40 1.90566 -0.00168 0.00000 -0.02585 -0.02609 1.87957 A41 1.92523 -0.00513 0.00000 -0.06152 -0.06286 1.86237 D1 -0.01031 -0.00001 0.00000 -0.00158 -0.00157 -0.01188 D2 3.11697 -0.00540 0.00000 -0.07594 -0.07734 3.03963 D3 -3.13542 0.00540 0.00000 0.07248 0.07389 -3.06153 D4 -0.00814 0.00001 0.00000 -0.00187 -0.00188 -0.01002 D5 -3.13095 0.00611 0.00000 0.06884 0.06960 -3.06135 D6 0.44823 0.00297 0.00000 0.02363 0.02446 0.47269 D7 -0.00617 0.00061 0.00000 -0.00635 -0.00565 -0.01182 D8 -2.71017 -0.00253 0.00000 -0.05156 -0.05079 -2.76096 D9 3.13192 -0.00624 0.00000 -0.07297 -0.07382 3.05810 D10 -0.44878 -0.00298 0.00000 -0.02570 -0.02655 -0.47533 D11 0.00494 -0.00075 0.00000 0.00260 0.00186 0.00679 D12 2.70742 0.00251 0.00000 0.04987 0.04913 2.75655 D13 0.45642 0.00025 0.00000 0.02037 0.02019 0.47661 D14 2.61847 -0.00176 0.00000 -0.00811 -0.00923 2.60924 D15 -1.64164 -0.00118 0.00000 -0.01236 -0.01280 -1.65444 D16 -3.10766 0.00274 0.00000 0.06590 0.06577 -3.04189 D17 -0.94562 0.00073 0.00000 0.03741 0.03635 -0.90926 D18 1.07747 0.00132 0.00000 0.03317 0.03277 1.11024 D19 -2.55702 0.00127 0.00000 0.00692 0.00791 -2.54911 D20 1.68896 0.00128 0.00000 0.01976 0.02009 1.70906 D21 -0.41719 0.00020 0.00000 -0.00841 -0.00830 -0.42549 D22 1.00533 -0.00111 0.00000 -0.03629 -0.03529 0.97004 D23 -1.03187 -0.00110 0.00000 -0.02344 -0.02311 -1.05498 D24 -3.13802 -0.00218 0.00000 -0.05162 -0.05150 3.09366 D25 0.31097 -0.00916 0.00000 -0.10259 -0.10113 0.20985 D26 -2.14287 -0.01223 0.00000 -0.17685 -0.17779 -2.32066 D27 -3.09477 0.00622 0.00000 0.04563 0.04858 -3.04619 D28 0.73458 0.00315 0.00000 -0.02863 -0.02808 0.70649 D29 -0.49436 0.01363 0.00000 0.16197 0.16075 -0.33361 D30 2.86507 -0.00140 0.00000 0.02815 0.03238 2.89745 D31 -0.00942 0.00001 0.00000 -0.00044 -0.00044 -0.00986 D32 -2.42163 -0.00576 0.00000 -0.09767 -0.09781 -2.51944 D33 2.38367 0.00590 0.00000 0.09959 0.09970 2.48337 D34 -0.02854 0.00014 0.00000 0.00236 0.00233 -0.02621 D35 -2.61895 0.00017 0.00000 0.03938 0.04015 -2.57880 D36 1.33423 -0.00326 0.00000 -0.04657 -0.04820 1.28603 D37 -0.29506 0.00919 0.00000 0.10358 0.10207 -0.19299 D38 3.10640 -0.00631 0.00000 -0.04507 -0.04800 3.05841 D39 2.15942 0.01253 0.00000 0.18219 0.18279 2.34221 D40 -0.72230 -0.00297 0.00000 0.03353 0.03272 -0.68957 D41 -1.44443 0.00305 0.00000 0.03366 0.03565 -1.40878 D42 2.49583 -0.00028 0.00000 -0.05188 -0.05245 2.44338 D43 0.48856 -0.01363 0.00000 -0.16225 -0.16109 0.32746 D44 -2.86725 0.00147 0.00000 -0.02802 -0.03257 -2.89982 D45 0.29408 0.00100 0.00000 0.06454 0.06397 0.35805 D46 -0.11303 -0.00224 0.00000 -0.06322 -0.06294 -0.17597 D47 0.61765 -0.00350 0.00000 -0.05506 -0.05400 0.56365 D48 2.61150 0.00121 0.00000 -0.02057 -0.02004 2.59146 D49 -1.54897 -0.00073 0.00000 -0.05313 -0.05157 -1.60054 D50 -0.02652 -0.00019 0.00000 -0.00816 -0.00825 -0.03477 D51 -2.12541 0.00090 0.00000 -0.00672 -0.00680 -2.13221 D52 2.03445 0.00400 0.00000 0.04607 0.04573 2.08018 D53 2.06468 -0.00096 0.00000 -0.00459 -0.00468 2.06000 D54 -0.03421 0.00013 0.00000 -0.00316 -0.00323 -0.03744 D55 -2.15754 0.00324 0.00000 0.04963 0.04931 -2.10824 D56 -2.09606 -0.00400 0.00000 -0.05692 -0.05673 -2.15279 D57 2.08824 -0.00292 0.00000 -0.05549 -0.05529 2.03295 D58 -0.03509 0.00019 0.00000 -0.00270 -0.00275 -0.03784 D59 -0.74594 0.00426 0.00000 0.05747 0.05628 -0.68966 D60 1.42613 0.00165 0.00000 0.05190 0.05007 1.47620 D61 -2.72966 -0.00067 0.00000 0.01613 0.01550 -2.71417 Item Value Threshold Converged? Maximum Force 0.056032 0.000450 NO RMS Force 0.009451 0.000300 NO Maximum Displacement 0.422138 0.001800 NO RMS Displacement 0.093740 0.001200 NO Predicted change in Energy=-2.958550D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380057 0.958856 0.705803 2 6 0 -1.393520 0.941219 -0.674807 3 6 0 -0.245886 1.320543 -1.364857 4 6 0 -0.214611 1.341720 1.365365 5 1 0 -2.247615 0.592421 1.274395 6 1 0 -2.268141 0.551857 -1.216587 7 1 0 -0.224448 1.232729 -2.463029 8 1 0 -0.176318 1.283607 2.465176 9 6 0 -0.010577 -1.498663 1.117408 10 6 0 0.859046 -0.349427 0.736613 11 6 0 0.898512 -0.334706 -0.684876 12 6 0 0.065482 -1.480900 -1.139993 13 8 0 -0.226184 -2.278656 -0.025270 14 1 0 1.722177 -0.103584 1.373151 15 1 0 1.794115 -0.051517 -1.257138 16 8 0 -0.312775 -1.905406 -2.216402 17 8 0 -0.461541 -1.936412 2.159907 18 6 0 0.764842 2.245330 0.757805 19 1 0 1.774212 1.922691 1.115355 20 1 0 0.574947 3.280508 1.148511 21 6 0 0.729081 2.252842 -0.796855 22 1 0 1.728313 1.972652 -1.213323 23 1 0 0.482360 3.284473 -1.166366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380788 0.000000 3 C 2.388471 1.391804 0.000000 4 C 1.392793 2.390090 2.730484 0.000000 5 H 1.100104 2.156509 3.391568 2.168600 0.000000 6 H 2.156368 1.100041 2.168496 3.392247 2.491397 7 H 3.384071 2.156257 1.101886 3.829958 4.297853 8 H 2.156350 3.385012 3.830843 1.102010 2.487160 9 C 2.843289 3.328302 3.763633 2.858476 3.066205 10 C 2.593479 2.954983 2.902732 2.099535 3.290536 11 C 2.966339 2.623260 2.124117 2.872792 3.820526 12 C 3.383630 2.865614 2.827649 3.784502 3.934253 13 O 3.513883 3.485996 3.840457 3.878288 3.744114 14 H 3.346340 3.872120 3.660342 2.416632 4.031553 15 H 3.866440 3.389048 2.460845 3.585194 4.812369 16 O 4.228755 3.412887 3.337117 4.835548 4.708334 17 O 3.367590 4.145473 4.803980 3.382073 3.220121 18 C 2.501662 2.900277 2.526360 1.464571 3.474747 19 H 3.323571 3.768619 3.254970 2.086972 4.239104 20 H 3.067263 3.559722 3.291238 2.104597 3.899809 21 C 2.894969 2.498136 1.463683 2.529010 3.988457 22 H 3.791146 3.331619 2.084627 3.289781 4.888944 23 H 3.518822 3.041610 2.103987 3.266454 4.545022 6 7 8 9 10 6 H 0.000000 7 H 2.488752 0.000000 8 H 4.297273 4.928703 0.000000 9 C 3.840411 4.508411 3.095961 0.000000 10 C 3.795603 3.730266 2.593590 1.490635 0.000000 11 C 3.331126 2.622922 3.700948 2.330121 1.422112 12 C 3.095766 3.032864 4.549528 2.258752 2.330584 13 O 3.687903 4.274634 4.346783 1.400210 2.340964 14 H 4.801977 4.504594 2.592508 2.239216 1.100280 15 H 4.107022 2.679190 4.418233 3.315059 2.222194 16 O 3.295638 3.149050 5.666180 3.372099 3.537588 17 O 4.566836 5.609920 3.247008 1.217291 2.507635 18 C 3.995630 3.518214 2.173892 3.840322 2.596553 19 H 4.863924 4.156383 2.456626 3.858904 2.478608 20 H 4.595908 4.227961 2.507114 4.815006 3.664260 21 C 3.471723 2.173933 3.521364 4.276130 3.023279 22 H 4.241498 2.433624 4.199256 4.528363 3.154350 23 H 3.877495 2.527957 4.198264 5.323252 4.119279 11 12 13 14 15 11 C 0.000000 12 C 1.488231 0.000000 13 O 2.340718 1.401460 0.000000 14 H 2.228748 3.310216 3.237689 0.000000 15 H 1.099902 2.246114 3.249500 2.631788 0.000000 16 O 2.505971 1.217350 2.224381 4.502498 2.965818 17 O 3.536664 3.372623 2.224303 2.957511 4.507440 18 C 2.959016 4.239756 4.696997 2.610084 3.224113 19 H 3.017204 4.426147 4.791025 2.043271 3.086522 20 H 4.066420 5.307335 5.737933 3.580318 4.286713 21 C 2.595505 3.807746 4.694927 3.353790 2.579966 22 H 2.508331 3.833719 4.827540 3.316721 2.025712 23 H 3.674707 4.783646 5.722983 4.411941 3.585774 16 17 18 19 20 16 O 0.000000 17 O 4.378947 0.000000 18 C 5.218791 4.577867 0.000000 19 H 5.487299 4.580650 1.118377 0.000000 20 H 6.245350 5.414192 1.122633 1.811906 0.000000 21 C 4.515706 5.264016 1.555089 2.204052 2.205516 22 H 4.495725 5.608468 2.210876 2.329666 2.935813 23 H 5.354406 6.262003 2.205005 2.954587 2.316731 21 22 23 21 C 0.000000 22 H 1.118220 0.000000 23 H 1.123243 1.809829 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847223 -0.750520 1.405315 2 6 0 0.826913 0.629168 1.456534 3 6 0 1.319896 1.351094 0.373525 4 6 0 1.346902 -1.377147 0.266223 5 1 0 0.395325 -1.343039 2.214598 6 1 0 0.350364 1.146405 2.302381 7 1 0 1.233593 2.449594 0.374821 8 1 0 1.294085 -2.475296 0.190693 9 6 0 -1.458426 -1.118049 -0.217397 10 6 0 -0.227358 -0.714679 -0.954796 11 6 0 -0.210154 0.707326 -0.951760 12 6 0 -1.435335 1.140566 -0.226455 13 8 0 -2.257412 0.019462 -0.049241 14 1 0 0.105343 -1.326692 -1.806480 15 1 0 0.161765 1.304475 -1.797262 16 8 0 -1.897083 2.206501 0.137570 17 8 0 -1.938568 -2.172207 0.156783 18 6 0 2.344511 -0.743491 -0.598779 19 1 0 2.126195 -1.071361 -1.645491 20 1 0 3.355508 -1.141443 -0.316250 21 6 0 2.346783 0.809489 -0.517843 22 1 0 2.168885 1.254947 -1.527959 23 1 0 3.347722 1.169819 -0.157347 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2760307 0.8690094 0.6583777 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 470.3858682497 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.000215 0.024294 0.001196 Ang= 2.79 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) = -0.393582017843E-01 A.U. after 15 cycles NFock= 14 Conv=0.89D-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 -0.015673189 0.004234139 0.002054779 2 6 -0.015016775 0.003799975 -0.001953601 3 6 0.002763904 -0.022751908 -0.005805399 4 6 0.002000285 -0.023191515 0.006588042 5 1 -0.000148689 -0.001420970 0.001186904 6 1 -0.000220099 -0.001261906 -0.001138956 7 1 0.000557175 -0.003630075 -0.001905234 8 1 0.000286920 -0.003057821 0.002091127 9 6 0.016990842 -0.004391396 0.006475361 10 6 -0.002593801 0.007187835 0.010720928 11 6 -0.002306907 0.006090019 -0.010007217 12 6 0.017701847 -0.004267038 -0.005355388 13 8 -0.022012527 -0.004160065 -0.000841426 14 1 -0.003438467 -0.001092257 -0.000326650 15 1 -0.004572966 -0.001113927 -0.000679511 16 8 -0.003402766 -0.000686753 -0.007161879 17 8 -0.003811148 -0.000706163 0.006844048 18 6 0.008447286 0.016378509 -0.026413003 19 1 0.006573382 0.006363601 -0.001626833 20 1 0.001398129 0.002161955 -0.002515819 21 6 0.008525456 0.016974197 0.025320494 22 1 0.006609102 0.006472222 0.002035380 23 1 0.001343007 0.002069342 0.002413854 ------------------------------------------------------------------- Cartesian Forces: Max 0.026413003 RMS 0.009027158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026449491 RMS 0.005328818 Search for a saddle point. Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08483 0.00248 0.00628 0.00694 0.00911 Eigenvalues --- 0.01050 0.01215 0.01606 0.02101 0.02166 Eigenvalues --- 0.02519 0.02695 0.02747 0.03214 0.03248 Eigenvalues --- 0.03829 0.04550 0.04783 0.05113 0.05426 Eigenvalues --- 0.05441 0.05890 0.06404 0.07032 0.07319 Eigenvalues --- 0.07490 0.09538 0.10541 0.11281 0.11850 Eigenvalues --- 0.13360 0.14037 0.14555 0.15329 0.17171 Eigenvalues --- 0.17200 0.18330 0.21983 0.24116 0.25097 Eigenvalues --- 0.27974 0.29061 0.31579 0.37305 0.38020 Eigenvalues --- 0.39555 0.39842 0.40035 0.40128 0.40833 Eigenvalues --- 0.41144 0.41905 0.42812 0.43358 0.48196 Eigenvalues --- 0.60898 0.78126 0.79612 0.95056 0.99142 Eigenvalues --- 1.15508 1.45252 1.46199 Eigenvectors required to have negative eigenvalues: D10 D6 D21 A34 D13 1 0.23770 -0.23565 0.22541 0.22285 -0.21569 D19 D20 A41 D32 R1 1 0.20452 0.19469 0.19311 -0.18622 0.18551 RFO step: Lambda0=6.888628779D-03 Lambda=-1.78884362D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05246033 RMS(Int)= 0.00515193 Iteration 2 RMS(Cart)= 0.00533897 RMS(Int)= 0.00170149 Iteration 3 RMS(Cart)= 0.00005094 RMS(Int)= 0.00170093 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00170093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60931 0.00463 0.00000 0.09730 0.09752 2.70683 R2 2.63200 0.01296 0.00000 -0.00885 -0.00878 2.62321 R3 2.07889 0.00120 0.00000 -0.00154 -0.00154 2.07735 R4 2.63013 0.01280 0.00000 -0.01002 -0.00988 2.62024 R5 2.07878 0.00118 0.00000 -0.00134 -0.00134 2.07744 R6 2.08226 0.00220 0.00000 0.00431 0.00431 2.08658 R7 2.76596 0.02560 0.00000 0.03651 0.03644 2.80240 R8 2.08250 0.00226 0.00000 0.00439 0.00439 2.08689 R9 2.76764 0.02645 0.00000 0.03854 0.03843 2.80606 R10 2.81689 0.00457 0.00000 -0.00225 -0.00157 2.81532 R11 2.64601 0.01202 0.00000 0.04856 0.04687 2.69288 R12 2.30035 0.00753 0.00000 0.00657 0.00657 2.30691 R13 2.68740 0.00921 0.00000 -0.02235 -0.01904 2.66836 R14 2.07923 -0.00195 0.00000 -0.00190 -0.00135 2.07787 R15 2.81235 0.00440 0.00000 -0.00814 -0.00751 2.80484 R16 2.07851 -0.00179 0.00000 -0.00143 -0.00079 2.07773 R17 2.64838 0.01189 0.00000 0.04532 0.04342 2.69179 R18 2.30046 0.00763 0.00000 0.00692 0.00692 2.30738 R19 3.86122 0.00189 0.00000 0.06509 0.06517 3.92639 R20 3.82804 0.00168 0.00000 0.04287 0.04253 3.87057 R21 2.11343 0.00188 0.00000 0.00429 0.00434 2.11777 R22 2.12147 0.00088 0.00000 0.00637 0.00637 2.12784 R23 2.93869 -0.02009 0.00000 -0.10571 -0.10698 2.83171 R24 2.11313 0.00170 0.00000 0.00658 0.00589 2.11902 R25 2.12262 0.00081 0.00000 0.00757 0.00757 2.13020 A1 2.07734 -0.00314 0.00000 -0.01953 -0.01968 2.05766 A2 2.10000 0.00211 0.00000 -0.00703 -0.00719 2.09281 A3 2.10214 0.00081 0.00000 0.02404 0.02389 2.12604 A4 2.07626 -0.00263 0.00000 -0.01737 -0.01740 2.05886 A5 2.09985 0.00186 0.00000 -0.00840 -0.00853 2.09132 A6 2.10352 0.00057 0.00000 0.02371 0.02354 2.12705 A7 2.08111 -0.00257 0.00000 -0.00460 -0.00486 2.07625 A8 2.12992 0.00083 0.00000 0.01059 0.01038 2.14030 A9 2.00927 0.00110 0.00000 0.00779 0.00747 2.01674 A10 2.07966 -0.00238 0.00000 -0.00320 -0.00323 2.07643 A11 2.13265 0.00070 0.00000 0.01223 0.01162 2.14427 A12 2.00789 0.00101 0.00000 0.00447 0.00430 2.01218 A13 1.88686 0.00000 0.00000 0.00872 0.00761 1.89447 A14 2.36335 -0.00086 0.00000 -0.02184 -0.02232 2.34104 A15 2.02810 0.00148 0.00000 0.01932 0.01897 2.04707 A16 1.85409 0.00132 0.00000 0.01519 0.01257 1.86666 A17 2.07387 0.00124 0.00000 0.05349 0.04704 2.12091 A18 2.15818 -0.00282 0.00000 0.03120 0.02619 2.18437 A19 1.85685 0.00176 0.00000 0.02370 0.02088 1.87773 A20 2.14757 -0.00322 0.00000 0.00155 -0.00523 2.14233 A21 2.08859 0.00123 0.00000 0.07996 0.07360 2.16219 A22 1.88773 -0.00020 0.00000 0.00737 0.00604 1.89378 A23 2.36442 -0.00074 0.00000 -0.02231 -0.02278 2.34164 A24 2.02656 0.00152 0.00000 0.02118 0.02086 2.04741 A25 1.87546 0.00049 0.00000 0.00271 -0.00265 1.87281 A26 1.74017 -0.00040 0.00000 0.01315 0.01302 1.75319 A27 1.79217 -0.00036 0.00000 0.08506 0.08815 1.88032 A28 1.86812 -0.00147 0.00000 0.04813 0.04905 1.91717 A29 1.88748 0.00348 0.00000 0.00062 0.00032 1.88780 A30 1.98485 0.00065 0.00000 0.01681 0.01703 2.00189 A31 1.88327 -0.00038 0.00000 -0.02956 -0.02935 1.85393 A32 1.91959 -0.00008 0.00000 -0.05301 -0.05450 1.86509 A33 1.91727 -0.00218 0.00000 0.01569 0.01519 1.93246 A34 1.87910 -0.00917 0.00000 0.00759 0.00553 1.88463 A35 1.98253 0.00054 0.00000 0.01391 0.01366 1.99619 A36 1.86617 -0.00184 0.00000 0.02987 0.03126 1.89743 A37 1.88708 0.00361 0.00000 -0.00260 -0.00277 1.88430 A38 1.92898 0.00011 0.00000 -0.01859 -0.02056 1.90843 A39 1.91597 -0.00205 0.00000 0.01223 0.01254 1.92851 A40 1.87957 -0.00031 0.00000 -0.03728 -0.03713 1.84244 A41 1.86237 -0.00916 0.00000 -0.02304 -0.02230 1.84007 D1 -0.01188 -0.00008 0.00000 -0.00999 -0.00975 -0.02163 D2 3.03963 -0.00256 0.00000 -0.03476 -0.03453 3.00510 D3 -3.06153 0.00257 0.00000 0.01995 0.02002 -3.04151 D4 -0.01002 0.00009 0.00000 -0.00482 -0.00476 -0.01478 D5 -3.06135 0.00186 0.00000 0.01641 0.01684 -3.04452 D6 0.47269 0.00366 0.00000 -0.02479 -0.02417 0.44851 D7 -0.01182 -0.00073 0.00000 -0.01524 -0.01527 -0.02709 D8 -2.76096 0.00107 0.00000 -0.05645 -0.05628 -2.81724 D9 3.05810 -0.00184 0.00000 -0.01711 -0.01749 3.04061 D10 -0.47533 -0.00352 0.00000 0.02563 0.02521 -0.45012 D11 0.00679 0.00057 0.00000 0.00942 0.00958 0.01637 D12 2.75655 -0.00110 0.00000 0.05217 0.05228 2.80883 D13 0.47661 0.00447 0.00000 0.00246 0.00258 0.47919 D14 2.60924 0.00365 0.00000 0.00896 0.00816 2.61740 D15 -1.65444 0.00414 0.00000 -0.02045 -0.02069 -1.67513 D16 -3.04189 0.00209 0.00000 0.04094 0.04132 -3.00057 D17 -0.90926 0.00127 0.00000 0.04744 0.04690 -0.86236 D18 1.11024 0.00175 0.00000 0.01803 0.01805 1.12829 D19 -2.54911 -0.00339 0.00000 0.05588 0.05650 -2.49261 D20 1.70906 -0.00394 0.00000 0.06527 0.06514 1.77420 D21 -0.42549 -0.00411 0.00000 0.03357 0.03357 -0.39192 D22 0.97004 -0.00095 0.00000 0.01794 0.01853 0.98857 D23 -1.05498 -0.00150 0.00000 0.02734 0.02717 -1.02781 D24 3.09366 -0.00167 0.00000 -0.00437 -0.00441 3.08926 D25 0.20985 -0.00520 0.00000 -0.08194 -0.08295 0.12690 D26 -2.32066 -0.00376 0.00000 -0.22579 -0.22734 -2.54800 D27 -3.04619 0.00204 0.00000 -0.00743 -0.00820 -3.05439 D28 0.70649 0.00348 0.00000 -0.15128 -0.15259 0.55390 D29 -0.33361 0.00875 0.00000 0.14788 0.14739 -0.18623 D30 2.89745 0.00324 0.00000 0.09257 0.08998 2.98742 D31 -0.00986 -0.00003 0.00000 -0.00853 -0.00840 -0.01826 D32 -2.51944 -0.00046 0.00000 -0.19254 -0.18758 -2.70701 D33 2.48337 0.00035 0.00000 0.15361 0.15166 2.63503 D34 -0.02621 -0.00008 0.00000 -0.03040 -0.02751 -0.05373 D35 -2.57880 -0.00069 0.00000 0.04943 0.05243 -2.52637 D36 1.28603 -0.00087 0.00000 -0.11741 -0.11643 1.16960 D37 -0.19299 0.00521 0.00000 0.09594 0.09669 -0.09630 D38 3.05841 -0.00202 0.00000 0.01768 0.01735 3.07576 D39 2.34221 0.00368 0.00000 0.23936 0.24384 2.58605 D40 -0.68957 -0.00355 0.00000 0.16109 0.16450 -0.52508 D41 -1.40878 0.00138 0.00000 0.05248 0.05349 -1.35529 D42 2.44338 0.00103 0.00000 -0.13058 -0.13071 2.31267 D43 0.32746 -0.00881 0.00000 -0.15359 -0.15272 0.17474 D44 -2.89982 -0.00330 0.00000 -0.09545 -0.09163 -2.99144 D45 0.35805 -0.00273 0.00000 0.15235 0.15165 0.50971 D46 -0.17597 0.00077 0.00000 -0.02102 -0.01972 -0.19568 D47 0.56365 -0.00573 0.00000 -0.08368 -0.08382 0.47983 D48 2.59146 -0.00261 0.00000 -0.07318 -0.07390 2.51756 D49 -1.60054 -0.00554 0.00000 -0.10281 -0.10132 -1.70186 D50 -0.03477 -0.00014 0.00000 -0.02534 -0.02541 -0.06018 D51 -2.13221 0.00179 0.00000 -0.05997 -0.06018 -2.19239 D52 2.08018 0.00338 0.00000 -0.01026 -0.01002 2.07016 D53 2.06000 -0.00163 0.00000 0.00972 0.00906 2.06906 D54 -0.03744 0.00029 0.00000 -0.02491 -0.02571 -0.06315 D55 -2.10824 0.00189 0.00000 0.02480 0.02446 -2.08378 D56 -2.15279 -0.00348 0.00000 -0.04927 -0.04962 -2.20241 D57 2.03295 -0.00156 0.00000 -0.08390 -0.08440 1.94856 D58 -0.03784 0.00004 0.00000 -0.03419 -0.03423 -0.07207 D59 -0.68966 0.00634 0.00000 -0.02272 -0.02350 -0.71316 D60 1.47620 0.00586 0.00000 0.00258 0.00105 1.47725 D61 -2.71417 0.00324 0.00000 -0.01632 -0.01690 -2.73107 Item Value Threshold Converged? Maximum Force 0.026449 0.000450 NO RMS Force 0.005329 0.000300 NO Maximum Displacement 0.302343 0.001800 NO RMS Displacement 0.052323 0.001200 NO Predicted change in Energy=-9.004517D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407261 0.953282 0.728208 2 6 0 -1.420129 0.931100 -0.703957 3 6 0 -0.272654 1.332647 -1.370776 4 6 0 -0.237419 1.350600 1.361101 5 1 0 -2.263188 0.553453 1.290309 6 1 0 -2.280527 0.501259 -1.236389 7 1 0 -0.229532 1.231135 -2.469422 8 1 0 -0.176277 1.286008 2.461847 9 6 0 -0.010592 -1.513686 1.140532 10 6 0 0.931589 -0.427910 0.749506 11 6 0 0.971808 -0.406168 -0.661790 12 6 0 0.081132 -1.487329 -1.152515 13 8 0 -0.386177 -2.231786 -0.031613 14 1 0 1.750948 -0.111876 1.411181 15 1 0 1.830871 -0.016102 -1.226350 16 8 0 -0.281351 -1.854302 -2.259226 17 8 0 -0.463686 -1.903510 2.204961 18 6 0 0.760709 2.244966 0.721730 19 1 0 1.796105 1.925935 1.008239 20 1 0 0.623359 3.280866 1.141171 21 6 0 0.711884 2.268512 -0.775768 22 1 0 1.728318 2.029114 -1.184361 23 1 0 0.473482 3.305970 -1.146634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432395 0.000000 3 C 2.415985 1.386574 0.000000 4 C 1.388144 2.416453 2.732163 0.000000 5 H 1.099286 2.197830 3.413318 2.178117 0.000000 6 H 2.196944 1.099332 2.177342 3.412129 2.527296 7 H 3.418931 2.150445 1.104168 3.832394 4.327885 8 H 2.152099 3.419860 3.834118 1.104333 2.502865 9 C 2.864721 3.371337 3.804859 2.881707 3.060994 10 C 2.716314 3.080591 3.007550 2.214436 3.385577 11 C 3.072485 2.740698 2.252737 2.939481 3.898302 12 C 3.421844 2.881630 2.850450 3.804417 3.953229 13 O 3.429956 3.394842 3.809386 3.846462 3.609460 14 H 3.402249 3.951878 3.731072 2.468796 4.070695 15 H 3.904548 3.426235 2.502958 3.583378 4.839346 16 O 4.251466 3.387350 3.308483 4.835297 4.724845 17 O 3.351476 4.172721 4.826500 3.369352 3.179852 18 C 2.523605 2.918027 2.505743 1.484906 3.511189 19 H 3.359467 3.776966 3.208031 2.142601 4.294313 20 H 3.116344 3.619633 3.302768 2.124908 3.974063 21 C 2.912482 2.517799 1.482969 2.511961 4.007637 22 H 3.827165 3.368850 2.126902 3.286926 4.922772 23 H 3.547868 3.069485 2.121548 3.258463 4.583056 6 7 8 9 10 6 H 0.000000 7 H 2.501933 0.000000 8 H 4.326736 4.931862 0.000000 9 C 3.855173 4.540236 3.100260 0.000000 10 C 3.889064 3.802911 2.664018 1.489803 0.000000 11 C 3.425093 2.718733 3.733452 2.332395 1.412037 12 C 3.088519 3.036578 4.563034 2.295032 2.337377 13 O 3.536888 4.237838 4.316975 1.425010 2.366563 14 H 4.861929 4.559064 2.602341 2.267453 1.099564 15 H 4.143833 2.710367 4.396240 3.351995 2.209593 16 O 3.254468 3.093022 5.671077 3.427489 3.543767 17 O 4.574572 5.633000 3.212728 1.220765 2.498506 18 C 4.015453 3.491688 2.196714 3.859762 2.678476 19 H 4.866927 4.084125 2.532345 3.887499 2.520896 20 H 4.670285 4.238538 2.522511 4.836282 3.742115 21 C 3.505693 2.197926 3.498042 4.301070 3.105709 22 H 4.290441 2.474132 4.180254 4.580433 3.226700 23 H 3.931797 2.559090 4.186116 5.356728 4.212727 11 12 13 14 15 11 C 0.000000 12 C 1.484259 0.000000 13 O 2.360959 1.424435 0.000000 14 H 2.234027 3.354504 3.338109 0.000000 15 H 1.099485 2.287257 3.354393 2.640479 0.000000 16 O 2.493852 1.221012 2.261801 4.542926 2.984509 17 O 3.538494 3.426760 2.261866 2.957134 4.538854 18 C 2.997866 4.231388 4.682326 2.647758 3.170597 19 H 2.984488 4.388663 4.809396 2.077758 2.960760 20 H 4.119017 5.318900 5.725724 3.585396 4.234765 21 C 2.689696 3.827027 4.691715 3.395387 2.583528 22 H 2.603073 3.883248 4.894404 3.364698 2.048216 23 H 3.776688 4.809334 5.713933 4.456008 3.589571 16 17 18 19 20 16 O 0.000000 17 O 4.468181 0.000000 18 C 5.174551 4.572632 0.000000 19 H 5.411316 4.604720 1.120674 0.000000 20 H 6.225042 5.402876 1.126004 1.796897 0.000000 21 C 4.492745 5.260464 1.498479 2.115555 2.169643 22 H 4.502780 5.635417 2.148498 2.196073 2.862851 23 H 5.332546 6.264994 2.167720 2.880503 2.292846 21 22 23 21 C 0.000000 22 H 1.121338 0.000000 23 H 1.127251 1.790642 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819606 -0.787308 1.426130 2 6 0 0.814137 0.644038 1.480657 3 6 0 1.344625 1.337755 0.403659 4 6 0 1.331986 -1.391863 0.286426 5 1 0 0.323371 -1.367855 2.216792 6 1 0 0.301312 1.157760 2.306267 7 1 0 1.262104 2.438656 0.383806 8 1 0 1.260515 -2.489192 0.184872 9 6 0 -1.488527 -1.119625 -0.237815 10 6 0 -0.303252 -0.718345 -1.046277 11 6 0 -0.259629 0.693006 -1.040465 12 6 0 -1.423740 1.174425 -0.255542 13 8 0 -2.227972 0.052195 0.094926 14 1 0 0.090412 -1.360646 -1.847226 15 1 0 0.227268 1.276256 -1.835209 16 8 0 -1.813522 2.275695 0.099627 17 8 0 -1.937964 -2.190587 0.138104 18 6 0 2.336075 -0.737720 -0.590413 19 1 0 2.126227 -0.988726 -1.662267 20 1 0 3.345959 -1.177279 -0.356303 21 6 0 2.373035 0.757149 -0.493261 22 1 0 2.249041 1.199050 -1.516368 23 1 0 3.383554 1.104476 -0.134219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2352477 0.8665072 0.6566358 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 468.1323171440 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000265 -0.000042 0.007021 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.464281906876E-01 A.U. after 15 cycles NFock= 14 Conv=0.67D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014269579 0.007092442 -0.015335549 2 6 0.013674114 0.007944201 0.015138399 3 6 -0.021771738 0.000413564 -0.000115547 4 6 -0.020949913 0.002320860 0.001228600 5 1 0.001295504 -0.000683347 -0.000247052 6 1 0.001306653 -0.000699301 0.000247206 7 1 0.002160724 -0.002830708 0.001090815 8 1 0.001664507 -0.002421216 -0.001027943 9 6 0.003203832 -0.007202506 -0.006983067 10 6 0.006006154 -0.012352753 -0.023595418 11 6 0.011176921 -0.008237212 0.025702170 12 6 0.001984057 -0.005920907 0.006266636 13 8 -0.000943050 0.017252989 0.000957548 14 1 -0.007682057 0.000878445 -0.000356034 15 1 -0.008754141 -0.001659738 -0.003002762 16 8 -0.000215696 -0.002029335 0.005670304 17 8 0.000170331 -0.001552868 -0.005900698 18 6 0.002234719 0.002140596 0.011175897 19 1 0.003297778 0.001329982 0.006145601 20 1 -0.001522599 0.000145229 -0.000793091 21 6 -0.002317582 0.003987669 -0.014969265 22 1 0.003321954 0.002045514 -0.002127689 23 1 -0.001610049 0.000038400 0.000830941 ------------------------------------------------------------------- Cartesian Forces: Max 0.025702170 RMS 0.008237364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023090005 RMS 0.006345732 Search for a saddle point. Step number 7 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11708 0.00213 0.00444 0.00686 0.01037 Eigenvalues --- 0.01062 0.01215 0.01796 0.02124 0.02151 Eigenvalues --- 0.02519 0.02685 0.02737 0.03221 0.03263 Eigenvalues --- 0.04357 0.04551 0.04771 0.05155 0.05391 Eigenvalues --- 0.05468 0.05852 0.06334 0.06782 0.07324 Eigenvalues --- 0.07410 0.09488 0.10455 0.11219 0.11799 Eigenvalues --- 0.13309 0.13663 0.14575 0.15336 0.16899 Eigenvalues --- 0.17160 0.18230 0.21923 0.23931 0.25666 Eigenvalues --- 0.27629 0.29004 0.32015 0.37311 0.37917 Eigenvalues --- 0.39436 0.39841 0.40025 0.40129 0.40835 Eigenvalues --- 0.41145 0.41824 0.42789 0.43282 0.48187 Eigenvalues --- 0.62265 0.78456 0.79608 0.94790 0.99180 Eigenvalues --- 1.14946 1.45232 1.46204 Eigenvectors required to have negative eigenvalues: D40 A34 D28 D32 D21 1 -0.22846 -0.22422 0.21673 0.21318 -0.20752 D42 D10 D6 D39 D33 1 0.20664 -0.20421 0.20362 -0.20251 -0.19845 RFO step: Lambda0=4.852481257D-03 Lambda=-1.31696149D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06124738 RMS(Int)= 0.00294896 Iteration 2 RMS(Cart)= 0.00395900 RMS(Int)= 0.00090486 Iteration 3 RMS(Cart)= 0.00001253 RMS(Int)= 0.00090480 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70683 -0.01796 0.00000 -0.07496 -0.07451 2.63232 R2 2.62321 -0.01607 0.00000 0.00462 0.00499 2.62820 R3 2.07735 -0.00089 0.00000 0.00312 0.00312 2.08047 R4 2.62024 -0.01569 0.00000 0.00472 0.00477 2.62501 R5 2.07744 -0.00087 0.00000 0.00298 0.00298 2.08042 R6 2.08658 -0.00074 0.00000 -0.00235 -0.00235 2.08423 R7 2.80240 0.00087 0.00000 0.01880 0.01843 2.82083 R8 2.08689 -0.00079 0.00000 -0.00203 -0.00203 2.08486 R9 2.80606 -0.00038 0.00000 0.01980 0.01983 2.82589 R10 2.81532 -0.00152 0.00000 0.00896 0.00908 2.82440 R11 2.69288 -0.01546 0.00000 -0.05747 -0.05788 2.63500 R12 2.30691 -0.00471 0.00000 0.00195 0.00195 2.30886 R13 2.66836 -0.01976 0.00000 -0.02200 -0.02146 2.64691 R14 2.07787 -0.00213 0.00000 -0.01439 -0.01445 2.06343 R15 2.80484 -0.00105 0.00000 0.01374 0.01390 2.81874 R16 2.07773 -0.00342 0.00000 -0.02017 -0.02004 2.05768 R17 2.69179 -0.01431 0.00000 -0.04639 -0.04677 2.64502 R18 2.30738 -0.00447 0.00000 0.00161 0.00161 2.30899 R19 3.92639 0.00981 0.00000 0.10889 0.10882 4.03521 R20 3.87057 0.01019 0.00000 0.15478 0.15484 4.02540 R21 2.11777 0.00836 0.00000 0.01205 0.01211 2.12987 R22 2.12784 0.00002 0.00000 -0.00277 -0.00277 2.12507 R23 2.83171 0.01578 0.00000 0.05105 0.05056 2.88227 R24 2.11902 0.00731 0.00000 0.00884 0.00874 2.12776 R25 2.13020 0.00010 0.00000 -0.00325 -0.00325 2.12695 A1 2.05766 0.00639 0.00000 0.00923 0.00689 2.06455 A2 2.09281 -0.00307 0.00000 0.00537 0.00560 2.09841 A3 2.12604 -0.00354 0.00000 -0.02122 -0.02080 2.10524 A4 2.05886 0.00614 0.00000 0.00700 0.00434 2.06320 A5 2.09132 -0.00299 0.00000 0.00624 0.00663 2.09795 A6 2.12705 -0.00336 0.00000 -0.01957 -0.01905 2.10800 A7 2.07625 0.00215 0.00000 0.01312 0.01415 2.09040 A8 2.14030 -0.00307 0.00000 -0.03530 -0.03786 2.10244 A9 2.01674 0.00116 0.00000 0.01047 0.01119 2.02793 A10 2.07643 0.00176 0.00000 0.00964 0.01039 2.08682 A11 2.14427 -0.00252 0.00000 -0.03094 -0.03296 2.11131 A12 2.01218 0.00098 0.00000 0.00903 0.00940 2.02159 A13 1.89447 0.00115 0.00000 0.01428 0.01242 1.90690 A14 2.34104 0.00391 0.00000 0.00729 0.00793 2.34897 A15 2.04707 -0.00496 0.00000 -0.02039 -0.01975 2.02732 A16 1.86666 -0.00016 0.00000 -0.00299 -0.00422 1.86244 A17 2.12091 -0.00081 0.00000 -0.03846 -0.03834 2.08257 A18 2.18437 0.00214 0.00000 0.04760 0.04865 2.23302 A19 1.87773 -0.00137 0.00000 -0.01398 -0.01511 1.86262 A20 2.14233 0.00497 0.00000 0.08331 0.08469 2.22703 A21 2.16219 -0.00234 0.00000 -0.06492 -0.06493 2.09726 A22 1.89378 0.00137 0.00000 0.01477 0.01306 1.90683 A23 2.34164 0.00393 0.00000 0.01183 0.01251 2.35415 A24 2.04741 -0.00523 0.00000 -0.02589 -0.02521 2.02221 A25 1.87281 -0.00041 0.00000 0.01427 0.01115 1.88395 A26 1.75319 0.01344 0.00000 -0.02963 -0.02774 1.72545 A27 1.88032 0.01421 0.00000 -0.05793 -0.05574 1.82458 A28 1.91717 0.00498 0.00000 -0.02594 -0.02519 1.89198 A29 1.88780 -0.00325 0.00000 0.00537 0.00581 1.89361 A30 2.00189 -0.00390 0.00000 -0.02001 -0.02175 1.98014 A31 1.85393 -0.00087 0.00000 0.01192 0.01146 1.86539 A32 1.86509 -0.00028 0.00000 0.04928 0.05082 1.91592 A33 1.93246 0.00366 0.00000 -0.01847 -0.01932 1.91314 A34 1.88463 0.02309 0.00000 -0.04163 -0.04081 1.84382 A35 1.99619 -0.00388 0.00000 -0.01971 -0.02159 1.97460 A36 1.89743 0.00605 0.00000 -0.01338 -0.01256 1.88487 A37 1.88430 -0.00278 0.00000 0.00779 0.00831 1.89261 A38 1.90843 -0.00203 0.00000 0.02750 0.02888 1.93731 A39 1.92851 0.00361 0.00000 -0.01431 -0.01494 1.91357 A40 1.84244 -0.00067 0.00000 0.01449 0.01412 1.85656 A41 1.84007 0.02201 0.00000 -0.04453 -0.04344 1.79663 D1 -0.02163 -0.00017 0.00000 -0.00187 -0.00178 -0.02340 D2 3.00510 -0.00233 0.00000 -0.06406 -0.06476 2.94034 D3 -3.04151 0.00204 0.00000 0.05965 0.06050 -2.98101 D4 -0.01478 -0.00013 0.00000 -0.00254 -0.00248 -0.01726 D5 -3.04452 0.00278 0.00000 0.07585 0.07616 -2.96835 D6 0.44851 0.00179 0.00000 0.11524 0.11545 0.56396 D7 -0.02709 0.00059 0.00000 0.01511 0.01559 -0.01150 D8 -2.81724 -0.00040 0.00000 0.05449 0.05487 -2.76237 D9 3.04061 -0.00303 0.00000 -0.08429 -0.08452 2.95610 D10 -0.45012 -0.00193 0.00000 -0.12149 -0.12157 -0.57169 D11 0.01637 -0.00086 0.00000 -0.02260 -0.02295 -0.00658 D12 2.80883 0.00024 0.00000 -0.05980 -0.06001 2.74882 D13 0.47919 -0.00025 0.00000 0.12106 0.11954 0.59873 D14 2.61740 -0.00101 0.00000 0.13304 0.13274 2.75014 D15 -1.67513 -0.00016 0.00000 0.14726 0.14713 -1.52800 D16 -3.00057 0.00103 0.00000 0.08592 0.08475 -2.91582 D17 -0.86236 0.00028 0.00000 0.09790 0.09796 -0.76441 D18 1.12829 0.00112 0.00000 0.11212 0.11234 1.24063 D19 -2.49261 0.00024 0.00000 -0.12598 -0.12582 -2.61843 D20 1.77420 0.00041 0.00000 -0.12925 -0.12912 1.64507 D21 -0.39192 0.00091 0.00000 -0.09510 -0.09357 -0.48550 D22 0.98857 -0.00090 0.00000 -0.08841 -0.08852 0.90005 D23 -1.02781 -0.00073 0.00000 -0.09168 -0.09182 -1.11963 D24 3.08926 -0.00023 0.00000 -0.05753 -0.05627 3.03298 D25 0.12690 -0.00194 0.00000 -0.08068 -0.08038 0.04651 D26 -2.54800 -0.00486 0.00000 -0.10801 -0.10753 -2.65553 D27 -3.05439 0.00115 0.00000 -0.04229 -0.04210 -3.09649 D28 0.55390 -0.00178 0.00000 -0.06963 -0.06925 0.48465 D29 -0.18623 0.00285 0.00000 0.12417 0.12426 -0.06196 D30 2.98742 0.00016 0.00000 0.09261 0.09333 3.08075 D31 -0.01826 0.00045 0.00000 0.00562 0.00556 -0.01270 D32 -2.70701 -0.00126 0.00000 0.01844 0.01836 -2.68866 D33 2.63503 0.00246 0.00000 0.00410 0.00406 2.63909 D34 -0.05373 0.00076 0.00000 0.01692 0.01686 -0.03687 D35 -2.52637 -0.00473 0.00000 0.02478 0.02554 -2.50083 D36 1.16960 -0.00735 0.00000 0.01252 0.01427 1.18387 D37 -0.09630 0.00134 0.00000 0.07224 0.07161 -0.02469 D38 3.07576 -0.00147 0.00000 0.04216 0.04168 3.11743 D39 2.58605 0.00544 0.00000 0.10727 0.10681 2.69286 D40 -0.52508 0.00262 0.00000 0.07719 0.07687 -0.44820 D41 -1.35529 0.00802 0.00000 -0.00809 -0.01016 -1.36545 D42 2.31267 0.00531 0.00000 -0.01554 -0.01597 2.29670 D43 0.17474 -0.00251 0.00000 -0.12042 -0.12073 0.05401 D44 -2.99144 -0.00008 0.00000 -0.09553 -0.09655 -3.08800 D45 0.50971 0.00948 0.00000 -0.00831 -0.00761 0.50209 D46 -0.19568 -0.00546 0.00000 -0.03249 -0.03246 -0.22815 D47 0.47983 0.00992 0.00000 0.01402 0.01257 0.49239 D48 2.51756 0.00814 0.00000 0.01374 0.01277 2.53033 D49 -1.70186 0.01180 0.00000 0.02266 0.02260 -1.67926 D50 -0.06018 -0.00042 0.00000 -0.01609 -0.01595 -0.07613 D51 -2.19239 -0.00404 0.00000 -0.00567 -0.00592 -2.19831 D52 2.07016 -0.00411 0.00000 -0.03113 -0.03136 2.03881 D53 2.06906 0.00322 0.00000 -0.02603 -0.02560 2.04346 D54 -0.06315 -0.00040 0.00000 -0.01561 -0.01557 -0.07872 D55 -2.08378 -0.00047 0.00000 -0.04106 -0.04101 -2.12479 D56 -2.20241 0.00392 0.00000 0.00628 0.00662 -2.19580 D57 1.94856 0.00030 0.00000 0.01670 0.01664 1.96520 D58 -0.07207 0.00023 0.00000 -0.00876 -0.00879 -0.08086 D59 -0.71316 -0.00789 0.00000 0.02737 0.02896 -0.68421 D60 1.47725 -0.01003 0.00000 0.01202 0.01245 1.48970 D61 -2.73107 -0.00718 0.00000 0.01728 0.01818 -2.71289 Item Value Threshold Converged? Maximum Force 0.023090 0.000450 NO RMS Force 0.006346 0.000300 NO Maximum Displacement 0.299636 0.001800 NO RMS Displacement 0.060446 0.001200 NO Predicted change in Energy=-6.401621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396093 0.971102 0.716331 2 6 0 -1.409228 0.936437 -0.676141 3 6 0 -0.239310 1.258818 -1.352122 4 6 0 -0.205576 1.298771 1.356320 5 1 0 -2.250926 0.578954 1.288643 6 1 0 -2.267578 0.501824 -1.211257 7 1 0 -0.164375 1.072574 -2.436623 8 1 0 -0.122861 1.173954 2.449370 9 6 0 -0.027153 -1.471879 1.112465 10 6 0 0.953428 -0.406191 0.742835 11 6 0 1.009256 -0.378079 -0.656452 12 6 0 0.078371 -1.436499 -1.144418 13 8 0 -0.487927 -2.094942 -0.046747 14 1 0 1.737280 -0.131612 1.451687 15 1 0 1.836647 -0.046392 -1.281802 16 8 0 -0.277065 -1.831787 -2.244584 17 8 0 -0.483796 -1.889124 2.166109 18 6 0 0.766372 2.249521 0.733739 19 1 0 1.804560 1.968359 1.070523 20 1 0 0.561842 3.280878 1.132556 21 6 0 0.705672 2.268486 -0.790168 22 1 0 1.721949 2.080195 -1.236840 23 1 0 0.387926 3.288810 -1.143440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392965 0.000000 3 C 2.387346 1.389096 0.000000 4 C 1.390785 2.389761 2.708946 0.000000 5 H 1.100936 2.167169 3.388576 2.169371 0.000000 6 H 2.166865 1.100910 2.169506 3.388130 2.501145 7 H 3.386524 2.160438 1.102926 3.799905 4.298251 8 H 2.160021 3.388210 3.804221 1.103258 2.495991 9 C 2.828264 3.302912 3.684549 2.787077 3.030201 10 C 2.723579 3.065662 2.929799 2.150941 3.396512 11 C 3.080669 2.752708 2.173086 2.887714 3.915110 12 C 3.381268 2.839552 2.721910 3.716990 3.925233 13 O 3.287504 3.230199 3.607425 3.683152 3.470036 14 H 3.402169 3.945743 3.701559 2.414494 4.054290 15 H 3.934265 3.445067 2.453184 3.597197 4.868932 16 O 4.227935 3.377110 3.217104 4.772003 4.710784 17 O 3.333922 4.113223 4.727289 3.300884 3.159763 18 C 2.512152 2.906060 2.518671 1.495398 3.493250 19 H 3.371075 3.800543 3.248085 2.137914 4.292434 20 H 3.056438 3.557092 3.302150 2.137229 3.903385 21 C 2.893122 2.502031 1.492719 2.525496 3.989667 22 H 3.842804 3.380360 2.129433 3.324222 4.941206 23 H 3.466011 2.996963 2.134910 3.249815 4.496874 6 7 8 9 10 6 H 0.000000 7 H 2.500148 0.000000 8 H 4.295551 4.887221 0.000000 9 C 3.783476 4.369107 2.965958 0.000000 10 C 3.875286 3.680378 2.562716 1.494609 0.000000 11 C 3.437975 2.578918 3.651934 2.323705 1.400682 12 C 3.043852 2.832696 4.446377 2.259625 2.321418 13 O 3.356550 3.981125 4.129111 1.394380 2.356443 14 H 4.850917 4.492806 2.481935 2.241563 1.091919 15 H 4.141277 2.567058 4.387546 3.352354 2.238010 16 O 3.236610 2.912884 5.575972 3.385524 3.531446 17 O 4.506119 5.482593 3.097250 1.221795 2.508069 18 C 4.005285 3.507519 2.211553 3.823863 2.662306 19 H 4.892806 4.120583 2.499450 3.897713 2.543677 20 H 4.606758 4.259464 2.577197 4.789156 3.728229 21 C 3.484053 2.213143 3.518390 4.259973 3.092794 22 H 4.290481 2.452141 4.220514 4.603891 3.269839 23 H 3.850141 2.624702 4.200214 5.284463 4.186986 11 12 13 14 15 11 C 0.000000 12 C 1.491613 0.000000 13 O 2.358159 1.399686 0.000000 14 H 2.243883 3.345813 3.324382 0.000000 15 H 1.088879 2.245619 3.335501 2.736622 0.000000 16 O 2.507998 1.221865 2.223556 4.539890 2.929568 17 O 3.532606 3.388287 2.222411 2.921031 4.546230 18 C 2.982600 4.193752 4.588767 2.669814 3.237145 19 H 3.020053 4.413473 4.797312 2.135343 3.097367 20 H 4.097401 5.260418 5.602875 3.623339 4.304065 21 C 2.667274 3.774375 4.584414 3.442470 2.622874 22 H 2.624480 3.882914 4.871513 3.481451 2.130152 23 H 3.750904 4.735437 5.563689 4.500525 3.638888 16 17 18 19 20 16 O 0.000000 17 O 4.415907 0.000000 18 C 5.159093 4.554446 0.000000 19 H 5.455658 4.617039 1.127080 0.000000 20 H 6.184512 5.374989 1.124538 1.808564 0.000000 21 C 4.460195 5.238332 1.525234 2.181697 2.177727 22 H 4.507240 5.674580 2.196584 2.311548 2.898539 23 H 5.279701 6.206771 2.178794 2.941441 2.282645 21 22 23 21 C 0.000000 22 H 1.125961 0.000000 23 H 1.125533 1.802524 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805388 -0.781574 1.421930 2 6 0 0.771935 0.609535 1.485532 3 6 0 1.239326 1.328307 0.392599 4 6 0 1.278161 -1.376982 0.257345 5 1 0 0.308368 -1.384031 2.197866 6 1 0 0.234397 1.113795 2.303321 7 1 0 1.065926 2.416138 0.337818 8 1 0 1.162640 -2.465118 0.116654 9 6 0 -1.447976 -1.107623 -0.255901 10 6 0 -0.267356 -0.707359 -1.080389 11 6 0 -0.229889 0.692818 -1.077048 12 6 0 -1.395494 1.151365 -0.267104 13 8 0 -2.121614 0.036983 0.168814 14 1 0 0.101766 -1.387031 -1.851156 15 1 0 0.203812 1.347615 -1.831238 16 8 0 -1.830083 2.239526 0.079294 17 8 0 -1.920999 -2.175381 0.103160 18 6 0 2.344135 -0.723522 -0.562962 19 1 0 2.194372 -1.017763 -1.640600 20 1 0 3.341082 -1.136964 -0.247133 21 6 0 2.358187 0.796709 -0.440326 22 1 0 2.299279 1.283831 -1.453750 23 1 0 3.331425 1.130441 0.016024 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2511282 0.8923624 0.6767327 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 471.3396039285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003577 0.005253 -0.004026 Ang= -0.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.490515252661E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466782 -0.000861742 0.005771413 2 6 -0.000628075 -0.000956928 -0.005112480 3 6 0.002272651 0.005511502 -0.002365625 4 6 0.002314578 0.006065004 0.001664893 5 1 -0.000290116 0.000437916 0.000407583 6 1 -0.000349052 0.000503587 -0.000425104 7 1 0.000348599 -0.000271719 0.000137364 8 1 0.000351926 -0.000229756 -0.000340863 9 6 0.004363020 0.001814271 0.013211148 10 6 -0.003288010 -0.004289967 0.006061428 11 6 -0.004226205 -0.006739964 -0.004788699 12 6 0.004394358 0.000338961 -0.011497988 13 8 -0.009193186 -0.007117725 -0.002675030 14 1 0.000963392 0.001328196 -0.000748577 15 1 0.001470398 0.001675088 -0.000502392 16 8 0.001533510 0.000520929 -0.000302946 17 8 0.001400518 0.000234447 0.000708535 18 6 0.000699757 -0.002188275 -0.000862453 19 1 -0.001074109 0.003720667 -0.001088792 20 1 -0.000590886 -0.000548230 -0.000543099 21 6 -0.000201683 -0.001467150 -0.000577222 22 1 0.000025784 0.003225268 0.003122182 23 1 -0.000763950 -0.000704382 0.000746724 ------------------------------------------------------------------- Cartesian Forces: Max 0.013211148 RMS 0.003516921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014470126 RMS 0.003096071 Search for a saddle point. Step number 8 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11593 0.00346 0.00590 0.00686 0.01036 Eigenvalues --- 0.01173 0.01226 0.01782 0.02136 0.02149 Eigenvalues --- 0.02518 0.02720 0.02762 0.03222 0.03259 Eigenvalues --- 0.04362 0.04557 0.04770 0.05175 0.05371 Eigenvalues --- 0.05587 0.05859 0.06272 0.06656 0.07414 Eigenvalues --- 0.07861 0.09420 0.10268 0.11180 0.11859 Eigenvalues --- 0.13288 0.13485 0.14545 0.15309 0.16662 Eigenvalues --- 0.17119 0.18150 0.21891 0.23885 0.25966 Eigenvalues --- 0.27421 0.29777 0.32026 0.37420 0.37890 Eigenvalues --- 0.39326 0.39839 0.40036 0.40131 0.40828 Eigenvalues --- 0.41142 0.41776 0.42814 0.43290 0.48114 Eigenvalues --- 0.62568 0.78417 0.79463 0.95386 0.98848 Eigenvalues --- 1.15261 1.45210 1.46213 Eigenvectors required to have negative eigenvalues: D40 D32 D28 D42 A34 1 -0.22749 0.22302 0.21800 0.21763 -0.21683 D33 D39 D21 D10 D6 1 -0.20666 -0.20279 -0.20001 -0.19861 0.19815 RFO step: Lambda0=9.953586865D-05 Lambda=-4.94967387D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04465661 RMS(Int)= 0.00124314 Iteration 2 RMS(Cart)= 0.00221401 RMS(Int)= 0.00035642 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00035642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63232 0.00699 0.00000 0.02586 0.02578 2.65810 R2 2.62820 0.00058 0.00000 0.00008 0.00001 2.62822 R3 2.08047 0.00028 0.00000 -0.00049 -0.00049 2.07998 R4 2.62501 0.00137 0.00000 0.00228 0.00227 2.62728 R5 2.08042 0.00028 0.00000 -0.00080 -0.00080 2.07962 R6 2.08423 -0.00007 0.00000 -0.00200 -0.00200 2.08222 R7 2.82083 -0.00418 0.00000 0.00116 0.00119 2.82202 R8 2.08486 -0.00029 0.00000 -0.00203 -0.00203 2.08283 R9 2.82589 -0.00487 0.00000 0.00121 0.00124 2.82713 R10 2.82440 0.00081 0.00000 -0.01508 -0.01499 2.80941 R11 2.63500 0.01447 0.00000 0.05850 0.05840 2.69340 R12 2.30886 0.00001 0.00000 -0.00125 -0.00125 2.30761 R13 2.64691 0.00547 0.00000 0.00557 0.00613 2.65303 R14 2.06343 0.00278 0.00000 0.00919 0.00961 2.07304 R15 2.81874 0.00107 0.00000 -0.00712 -0.00711 2.81163 R16 2.05768 0.00427 0.00000 0.01526 0.01529 2.07297 R17 2.64502 0.01170 0.00000 0.02717 0.02702 2.67204 R18 2.30899 -0.00034 0.00000 0.00038 0.00038 2.30937 R19 4.03521 0.00605 0.00000 0.05975 0.06024 4.09545 R20 4.02540 0.00613 0.00000 0.11972 0.11915 4.14455 R21 2.12987 -0.00184 0.00000 -0.01446 -0.01448 2.11539 R22 2.12507 -0.00059 0.00000 0.00101 0.00101 2.12608 R23 2.88227 -0.00163 0.00000 -0.01177 -0.01208 2.87019 R24 2.12776 -0.00152 0.00000 -0.01692 -0.01713 2.11062 R25 2.12695 -0.00066 0.00000 -0.00034 -0.00034 2.12661 A1 2.06455 -0.00038 0.00000 0.00139 0.00125 2.06580 A2 2.09841 0.00052 0.00000 -0.00253 -0.00249 2.09591 A3 2.10524 -0.00003 0.00000 0.00307 0.00312 2.10836 A4 2.06320 -0.00075 0.00000 -0.00299 -0.00307 2.06013 A5 2.09795 0.00070 0.00000 -0.00007 -0.00003 2.09791 A6 2.10800 0.00012 0.00000 0.00374 0.00377 2.11177 A7 2.09040 0.00104 0.00000 0.01243 0.01238 2.10278 A8 2.10244 -0.00175 0.00000 -0.01542 -0.01538 2.08706 A9 2.02793 0.00075 0.00000 0.00766 0.00762 2.03556 A10 2.08682 0.00079 0.00000 0.00880 0.00877 2.09559 A11 2.11131 -0.00134 0.00000 -0.00964 -0.00966 2.10165 A12 2.02159 0.00055 0.00000 0.00669 0.00663 2.02821 A13 1.90690 -0.00293 0.00000 -0.00592 -0.00643 1.90047 A14 2.34897 -0.00002 0.00000 0.00207 0.00215 2.35112 A15 2.02732 0.00295 0.00000 0.00382 0.00390 2.03122 A16 1.86244 0.00220 0.00000 0.00885 0.00821 1.87065 A17 2.08257 0.00175 0.00000 0.02629 0.02649 2.10906 A18 2.23302 -0.00399 0.00000 -0.02905 -0.02875 2.20427 A19 1.86262 0.00363 0.00000 0.01294 0.01279 1.87541 A20 2.22703 -0.00507 0.00000 -0.03400 -0.03399 2.19304 A21 2.09726 0.00144 0.00000 0.02760 0.02756 2.12482 A22 1.90683 -0.00318 0.00000 -0.00385 -0.00445 1.90238 A23 2.35415 -0.00002 0.00000 -0.01306 -0.01291 2.34124 A24 2.02221 0.00320 0.00000 0.01690 0.01706 2.03927 A25 1.88395 0.00038 0.00000 -0.00728 -0.00820 1.87576 A26 1.72545 0.00889 0.00000 0.08092 0.08154 1.80699 A27 1.82458 0.00922 0.00000 0.03965 0.04010 1.86468 A28 1.89198 0.00087 0.00000 0.01026 0.00979 1.90177 A29 1.89361 -0.00190 0.00000 -0.01378 -0.01389 1.87972 A30 1.98014 0.00196 0.00000 0.00307 0.00315 1.98329 A31 1.86539 0.00049 0.00000 -0.00068 -0.00026 1.86513 A32 1.91592 -0.00184 0.00000 0.01398 0.01377 1.92969 A33 1.91314 0.00036 0.00000 -0.01312 -0.01321 1.89994 A34 1.84382 0.00825 0.00000 -0.04595 -0.04697 1.79685 A35 1.97460 0.00210 0.00000 0.00982 0.00963 1.98423 A36 1.88487 0.00098 0.00000 0.01909 0.01954 1.90441 A37 1.89261 -0.00175 0.00000 -0.01437 -0.01455 1.87807 A38 1.93731 -0.00249 0.00000 -0.01614 -0.01654 1.92076 A39 1.91357 0.00014 0.00000 -0.01497 -0.01457 1.89900 A40 1.85656 0.00097 0.00000 0.01745 0.01721 1.87377 A41 1.79663 0.00743 0.00000 -0.05130 -0.05107 1.74556 D1 -0.02340 0.00025 0.00000 0.00973 0.00974 -0.01367 D2 2.94034 0.00068 0.00000 0.01433 0.01432 2.95466 D3 -2.98101 -0.00042 0.00000 -0.00239 -0.00234 -2.98335 D4 -0.01726 0.00001 0.00000 0.00222 0.00224 -0.01502 D5 -2.96835 -0.00042 0.00000 0.02251 0.02255 -2.94580 D6 0.56396 -0.00053 0.00000 0.00374 0.00376 0.56772 D7 -0.01150 0.00031 0.00000 0.03405 0.03410 0.02260 D8 -2.76237 0.00021 0.00000 0.01529 0.01531 -2.74706 D9 2.95610 0.00014 0.00000 -0.03378 -0.03378 2.92231 D10 -0.57169 0.00044 0.00000 -0.01821 -0.01820 -0.58989 D11 -0.00658 -0.00035 0.00000 -0.03800 -0.03800 -0.04457 D12 2.74882 -0.00005 0.00000 -0.02243 -0.02241 2.72641 D13 0.59873 0.00019 0.00000 0.01779 0.01794 0.61667 D14 2.75014 -0.00088 0.00000 0.01758 0.01766 2.76780 D15 -1.52800 -0.00013 0.00000 0.04056 0.04042 -1.48759 D16 -2.91582 0.00056 0.00000 0.03409 0.03421 -2.88161 D17 -0.76441 -0.00050 0.00000 0.03387 0.03393 -0.73047 D18 1.24063 0.00024 0.00000 0.05685 0.05669 1.29732 D19 -2.61843 0.00010 0.00000 -0.03442 -0.03430 -2.65273 D20 1.64507 0.00007 0.00000 -0.03176 -0.03174 1.61333 D21 -0.48550 -0.00032 0.00000 -0.00710 -0.00716 -0.49265 D22 0.90005 -0.00008 0.00000 -0.05314 -0.05302 0.84702 D23 -1.11963 -0.00011 0.00000 -0.05049 -0.05047 -1.17010 D24 3.03298 -0.00050 0.00000 -0.02582 -0.02589 3.00710 D25 0.04651 -0.00095 0.00000 -0.04669 -0.04688 -0.00037 D26 -2.65553 0.00028 0.00000 -0.04951 -0.04993 -2.70546 D27 -3.09649 -0.00085 0.00000 -0.07719 -0.07720 3.10950 D28 0.48465 0.00038 0.00000 -0.08001 -0.08025 0.40440 D29 -0.06196 0.00142 0.00000 0.07118 0.07102 0.00906 D30 3.08075 0.00134 0.00000 0.09538 0.09507 -3.10737 D31 -0.01270 0.00005 0.00000 0.00429 0.00466 -0.00804 D32 -2.68866 -0.00084 0.00000 -0.02083 -0.01975 -2.70841 D33 2.63909 0.00084 0.00000 0.02744 0.02728 2.66637 D34 -0.03687 -0.00005 0.00000 0.00232 0.00286 -0.03401 D35 -2.50083 -0.00530 0.00000 0.03536 0.03624 -2.46459 D36 1.18387 -0.00600 0.00000 0.01647 0.01805 1.20192 D37 -0.02469 0.00072 0.00000 0.03842 0.03865 0.01396 D38 3.11743 0.00078 0.00000 0.06615 0.06610 -3.09965 D39 2.69286 -0.00062 0.00000 0.04193 0.04239 2.73524 D40 -0.44820 -0.00056 0.00000 0.06965 0.06984 -0.37837 D41 -1.36545 0.00728 0.00000 0.06674 0.06681 -1.29864 D42 2.29670 0.00613 0.00000 0.04505 0.04583 2.34252 D43 0.05401 -0.00137 0.00000 -0.06846 -0.06804 -0.01403 D44 -3.08800 -0.00141 0.00000 -0.09029 -0.09013 3.10506 D45 0.50209 0.00128 0.00000 -0.07521 -0.07481 0.42728 D46 -0.22815 -0.00021 0.00000 -0.03717 -0.03782 -0.26597 D47 0.49239 0.00369 0.00000 0.06011 0.06006 0.55245 D48 2.53033 0.00216 0.00000 0.04884 0.04861 2.57894 D49 -1.67926 0.00187 0.00000 0.04039 0.04016 -1.63910 D50 -0.07613 -0.00014 0.00000 -0.00485 -0.00492 -0.08105 D51 -2.19831 -0.00108 0.00000 -0.02478 -0.02491 -2.22322 D52 2.03881 -0.00086 0.00000 -0.02731 -0.02742 2.01139 D53 2.04346 0.00099 0.00000 0.02066 0.02031 2.06377 D54 -0.07872 0.00005 0.00000 0.00073 0.00032 -0.07841 D55 -2.12479 0.00026 0.00000 -0.00180 -0.00220 -2.12698 D56 -2.19580 0.00071 0.00000 0.02032 0.02017 -2.17562 D57 1.96520 -0.00023 0.00000 0.00039 0.00018 1.96539 D58 -0.08086 -0.00001 0.00000 -0.00215 -0.00233 -0.08319 D59 -0.68421 -0.00292 0.00000 0.04612 0.04552 -0.63869 D60 1.48970 -0.00124 0.00000 0.06101 0.06007 1.54977 D61 -2.71289 -0.00186 0.00000 0.04462 0.04366 -2.66923 Item Value Threshold Converged? Maximum Force 0.014470 0.000450 NO RMS Force 0.003096 0.000300 NO Maximum Displacement 0.162815 0.001800 NO RMS Displacement 0.045012 0.001200 NO Predicted change in Energy=-2.813076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381748 0.989401 0.717740 2 6 0 -1.384758 0.952740 -0.688385 3 6 0 -0.204264 1.265676 -1.352786 4 6 0 -0.197218 1.319571 1.367492 5 1 0 -2.245990 0.606394 1.281551 6 1 0 -2.244152 0.528520 -1.229265 7 1 0 -0.095461 1.054134 -2.428667 8 1 0 -0.107308 1.179148 2.456991 9 6 0 -0.026091 -1.501394 1.128789 10 6 0 0.923076 -0.432240 0.721116 11 6 0 0.956174 -0.420144 -0.682366 12 6 0 0.037123 -1.488444 -1.159628 13 8 0 -0.553963 -2.120576 -0.041426 14 1 0 1.728214 -0.109041 1.392468 15 1 0 1.786637 -0.055220 -1.299218 16 8 0 -0.269028 -1.917945 -2.262012 17 8 0 -0.403866 -1.952582 2.198781 18 6 0 0.767847 2.276991 0.742852 19 1 0 1.801141 2.037178 1.100463 20 1 0 0.521916 3.307106 1.122555 21 6 0 0.717915 2.288412 -0.775124 22 1 0 1.742205 2.134966 -1.193136 23 1 0 0.363016 3.299528 -1.118803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406606 0.000000 3 C 2.397890 1.390297 0.000000 4 C 1.390792 2.402384 2.720822 0.000000 5 H 1.100678 2.177688 3.397504 2.171054 0.000000 6 H 2.178757 1.100487 2.172511 3.399831 2.512024 7 H 3.399795 2.168214 1.101866 3.806789 4.311725 8 H 2.164532 3.402430 3.811993 1.102184 2.506725 9 C 2.865454 3.342285 3.721107 2.836214 3.064973 10 C 2.708004 3.038249 2.907729 2.177545 3.381690 11 C 3.068061 2.713819 2.153618 2.925550 3.894177 12 C 3.417224 2.864122 2.771418 3.784997 3.944656 13 O 3.306587 3.248699 3.648104 3.734559 3.471252 14 H 3.366556 3.892033 3.627773 2.397675 4.039610 15 H 3.898464 3.383320 2.389838 3.596815 4.833238 16 O 4.309261 3.458610 3.311545 4.864151 4.778860 17 O 3.435841 4.211742 4.796942 3.382415 3.283762 18 C 2.505848 2.904443 2.521796 1.496055 3.487736 19 H 3.372699 3.811291 3.261180 2.140025 4.296418 20 H 3.026477 3.529582 3.289693 2.127779 3.870456 21 C 2.885248 2.492544 1.493350 2.523277 3.980431 22 H 3.837037 3.380878 2.137731 3.314069 4.936225 23 H 3.428378 2.957598 2.124407 3.227345 4.452144 6 7 8 9 10 6 H 0.000000 7 H 2.516289 0.000000 8 H 4.310210 4.887272 0.000000 9 C 3.821095 4.380757 2.992662 0.000000 10 C 3.841664 3.628755 2.582929 1.486676 0.000000 11 C 3.382478 2.515751 3.680257 2.326850 1.403925 12 C 3.045851 2.844775 4.496314 2.289326 2.331883 13 O 3.359377 3.998491 4.162903 1.425285 2.369302 14 H 4.802047 4.390882 2.482293 2.255163 1.097004 15 H 4.073440 2.459394 4.384039 3.357473 2.229268 16 O 3.309512 2.981804 5.646869 3.424918 3.539419 17 O 4.614545 5.527091 3.156319 1.221133 2.501141 18 C 4.002316 3.507023 2.215723 3.880139 2.713761 19 H 4.905923 4.125317 2.493705 3.982597 2.648193 20 H 4.571950 4.250672 2.589372 4.839630 3.782167 21 C 3.475242 2.217933 3.515398 4.305933 3.111715 22 H 4.298025 2.464093 4.202108 4.662759 3.305432 23 H 3.806312 2.639647 4.183720 5.315254 4.198221 11 12 13 14 15 11 C 0.000000 12 C 1.487851 0.000000 13 O 2.362793 1.413983 0.000000 14 H 2.235568 3.357936 3.363131 0.000000 15 H 1.096971 2.265925 3.365434 2.692858 0.000000 16 O 2.497961 1.222068 2.247943 4.540521 2.936405 17 O 3.535404 3.418889 2.251505 2.931645 4.542497 18 C 3.056345 4.281575 4.658419 2.652820 3.263004 19 H 3.151330 4.544203 4.912977 2.167220 3.183836 20 H 4.163977 5.332980 5.654387 3.632915 4.332406 21 C 2.720596 3.856937 4.647059 3.386287 2.628584 22 H 2.721638 4.004689 4.970761 3.423611 2.193204 23 H 3.791869 4.799224 5.601706 4.448436 3.648778 16 17 18 19 20 16 O 0.000000 17 O 4.462964 0.000000 18 C 5.263250 4.624059 0.000000 19 H 5.588813 4.688981 1.119417 0.000000 20 H 6.275511 5.447903 1.125075 1.802671 0.000000 21 C 4.569281 5.299861 1.518839 2.180441 2.162715 22 H 4.649048 5.728767 2.172002 2.296439 2.868003 23 H 5.378515 6.259323 2.162227 2.930336 2.246996 21 22 23 21 C 0.000000 22 H 1.116893 0.000000 23 H 1.125355 1.806625 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855067 -0.753889 1.418639 2 6 0 0.799870 0.651109 1.457024 3 6 0 1.246124 1.353311 0.343159 4 6 0 1.336154 -1.364914 0.265598 5 1 0 0.376642 -1.346805 2.213027 6 1 0 0.266649 1.162096 2.272892 7 1 0 1.035386 2.429887 0.239801 8 1 0 1.222088 -2.452544 0.128265 9 6 0 -1.445577 -1.148152 -0.243416 10 6 0 -0.273782 -0.702223 -1.042320 11 6 0 -0.276138 0.701674 -1.033851 12 6 0 -1.455011 1.141152 -0.239608 13 8 0 -2.139979 -0.000130 0.237510 14 1 0 0.154260 -1.346196 -1.820457 15 1 0 0.179511 1.346428 -1.795442 16 8 0 -1.933160 2.229786 0.042702 17 8 0 -1.925515 -2.233171 0.045651 18 6 0 2.396163 -0.702716 -0.556628 19 1 0 2.289265 -1.031683 -1.621263 20 1 0 3.393348 -1.079724 -0.197073 21 6 0 2.381477 0.813140 -0.462623 22 1 0 2.349014 1.259974 -1.485725 23 1 0 3.336988 1.155735 0.023227 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2488112 0.8690422 0.6561011 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 469.0874243370 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.002764 -0.002555 -0.008502 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506516708224E-01 A.U. after 15 cycles NFock= 14 Conv=0.62D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001899799 0.000642459 -0.005247549 2 6 0.000797623 0.000488503 0.006147033 3 6 -0.001949081 0.003817724 0.000740852 4 6 -0.002059629 0.004410310 -0.003228368 5 1 0.000179928 -0.000073518 -0.000274217 6 1 0.000090620 0.000007200 0.000312125 7 1 -0.001183656 0.001706060 -0.000771718 8 1 0.000171378 0.000011471 -0.000293338 9 6 -0.002966912 -0.007221043 -0.006218187 10 6 0.002483923 -0.002416441 0.000815514 11 6 0.003104896 -0.000181051 0.001018714 12 6 -0.000552223 -0.004733164 0.002615293 13 8 0.006838064 0.008609802 0.004763837 14 1 -0.002255404 -0.001390972 -0.001387491 15 1 -0.002015365 -0.002642408 0.000658479 16 8 -0.000710307 0.000654150 0.004083022 17 8 -0.000313780 0.000835987 -0.004475581 18 6 -0.005078620 -0.002979831 0.004249812 19 1 0.002565513 0.001199215 -0.000203070 20 1 -0.000021020 0.000140822 0.000708997 21 6 -0.003048133 -0.002413616 -0.001905644 22 1 0.003745917 0.001510868 -0.001071346 23 1 0.000276469 0.000017473 -0.001037169 ------------------------------------------------------------------- Cartesian Forces: Max 0.008609802 RMS 0.002904672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013513556 RMS 0.002930828 Search for a saddle point. Step number 9 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11515 -0.00024 0.00535 0.00687 0.01118 Eigenvalues --- 0.01185 0.01238 0.01774 0.02140 0.02208 Eigenvalues --- 0.02537 0.02710 0.02776 0.03222 0.03310 Eigenvalues --- 0.04366 0.04585 0.04780 0.05169 0.05376 Eigenvalues --- 0.05545 0.05890 0.06264 0.06713 0.07413 Eigenvalues --- 0.07848 0.09420 0.10296 0.11162 0.12037 Eigenvalues --- 0.13285 0.13677 0.14561 0.15316 0.16608 Eigenvalues --- 0.17129 0.18210 0.21919 0.23784 0.25871 Eigenvalues --- 0.27390 0.30562 0.32160 0.37409 0.37757 Eigenvalues --- 0.39255 0.39839 0.40033 0.40131 0.40828 Eigenvalues --- 0.41141 0.41703 0.42814 0.43274 0.48077 Eigenvalues --- 0.63297 0.78539 0.79439 0.95508 0.98784 Eigenvalues --- 1.15321 1.45198 1.46266 Eigenvectors required to have negative eigenvalues: D40 D28 D39 D32 D26 1 -0.26383 0.25799 -0.22976 0.22930 0.22140 D33 D42 D21 D6 A34 1 -0.21326 0.20391 -0.19517 0.19421 -0.19317 RFO step: Lambda0=6.987286113D-04 Lambda=-3.03567483D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.07858119 RMS(Int)= 0.00404838 Iteration 2 RMS(Cart)= 0.00978479 RMS(Int)= 0.00081813 Iteration 3 RMS(Cart)= 0.00005251 RMS(Int)= 0.00081763 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00081763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65810 -0.00670 0.00000 -0.02576 -0.02561 2.63249 R2 2.62822 -0.00220 0.00000 0.00441 0.00434 2.63255 R3 2.07998 -0.00026 0.00000 -0.00005 -0.00005 2.07993 R4 2.62728 -0.00124 0.00000 0.01139 0.01160 2.63888 R5 2.07962 -0.00023 0.00000 -0.00006 -0.00006 2.07955 R6 2.08222 0.00031 0.00000 0.00154 0.00154 2.08376 R7 2.82202 -0.00285 0.00000 0.00083 0.00099 2.82301 R8 2.08283 -0.00028 0.00000 0.00023 0.00023 2.08306 R9 2.82713 -0.00407 0.00000 -0.00796 -0.00824 2.81889 R10 2.80941 -0.00011 0.00000 0.00157 0.00148 2.81089 R11 2.69340 -0.01208 0.00000 -0.08006 -0.08042 2.61298 R12 2.30761 -0.00413 0.00000 0.00098 0.00098 2.30859 R13 2.65303 -0.00166 0.00000 0.01358 0.01480 2.66783 R14 2.07304 -0.00345 0.00000 -0.00887 -0.00848 2.06455 R15 2.81163 -0.00069 0.00000 0.00078 0.00108 2.81272 R16 2.07297 -0.00161 0.00000 -0.00812 -0.00748 2.06549 R17 2.67204 -0.00662 0.00000 -0.00170 -0.00193 2.67011 R18 2.30937 -0.00374 0.00000 -0.00388 -0.00388 2.30549 R19 4.09545 0.00356 0.00000 0.03829 0.03883 4.13428 R20 4.14455 0.00484 0.00000 0.22439 0.22372 4.36828 R21 2.11539 0.00467 0.00000 0.00109 0.00120 2.11659 R22 2.12608 0.00037 0.00000 0.00398 0.00398 2.13007 R23 2.87019 0.00275 0.00000 0.00027 -0.00072 2.86947 R24 2.11062 0.00532 0.00000 -0.00066 -0.00136 2.10927 R25 2.12661 0.00025 0.00000 0.00364 0.00364 2.13025 A1 2.06580 0.00095 0.00000 -0.00590 -0.00662 2.05918 A2 2.09591 -0.00070 0.00000 0.00425 0.00452 2.10044 A3 2.10836 -0.00025 0.00000 0.00382 0.00414 2.11250 A4 2.06013 0.00027 0.00000 -0.00031 -0.00080 2.05932 A5 2.09791 -0.00035 0.00000 0.00602 0.00609 2.10400 A6 2.11177 0.00003 0.00000 -0.00196 -0.00184 2.10992 A7 2.10278 0.00008 0.00000 -0.00500 -0.00517 2.09761 A8 2.08706 -0.00002 0.00000 -0.00898 -0.00919 2.07787 A9 2.03556 -0.00025 0.00000 -0.00056 -0.00110 2.03445 A10 2.09559 -0.00025 0.00000 -0.00204 -0.00160 2.09399 A11 2.10165 0.00082 0.00000 -0.00742 -0.00842 2.09323 A12 2.02821 -0.00062 0.00000 0.00135 0.00156 2.02977 A13 1.90047 0.00048 0.00000 0.00596 0.00422 1.90469 A14 2.35112 0.00184 0.00000 -0.00983 -0.00901 2.34211 A15 2.03122 -0.00230 0.00000 0.00349 0.00433 2.03555 A16 1.87065 -0.00086 0.00000 0.00145 -0.00004 1.87061 A17 2.10906 0.00121 0.00000 0.04659 0.04732 2.15638 A18 2.20427 -0.00016 0.00000 -0.04456 -0.04345 2.16083 A19 1.87541 -0.00249 0.00000 -0.02270 -0.02354 1.85186 A20 2.19304 0.00125 0.00000 0.03588 0.03736 2.23040 A21 2.12482 0.00123 0.00000 -0.02634 -0.02729 2.09753 A22 1.90238 0.00023 0.00000 -0.00062 -0.00184 1.90053 A23 2.34124 0.00192 0.00000 0.02194 0.02238 2.36362 A24 2.03927 -0.00213 0.00000 -0.02195 -0.02152 2.01775 A25 1.87576 0.00264 0.00000 0.01453 0.01185 1.88761 A26 1.80699 0.00303 0.00000 0.07623 0.07472 1.88171 A27 1.86468 0.00535 0.00000 -0.06659 -0.06678 1.79790 A28 1.90177 0.00428 0.00000 0.02812 0.02885 1.93062 A29 1.87972 -0.00164 0.00000 -0.00630 -0.00642 1.87330 A30 1.98329 -0.00155 0.00000 -0.01238 -0.01330 1.96998 A31 1.86513 -0.00137 0.00000 -0.02484 -0.02435 1.84078 A32 1.92969 -0.00172 0.00000 0.00792 0.00709 1.93678 A33 1.89994 0.00197 0.00000 0.00590 0.00663 1.90656 A34 1.79685 0.01351 0.00000 -0.05626 -0.05795 1.73890 A35 1.98423 -0.00054 0.00000 0.00354 0.00265 1.98688 A36 1.90441 0.00356 0.00000 0.03168 0.03266 1.93707 A37 1.87807 -0.00297 0.00000 -0.02015 -0.02031 1.85776 A38 1.92076 -0.00153 0.00000 0.00223 0.00048 1.92124 A39 1.89900 0.00219 0.00000 -0.00477 -0.00379 1.89522 A40 1.87377 -0.00077 0.00000 -0.01444 -0.01402 1.85975 A41 1.74556 0.01101 0.00000 -0.04319 -0.04464 1.70092 D1 -0.01367 0.00046 0.00000 0.01898 0.01902 0.00535 D2 2.95466 0.00018 0.00000 0.04289 0.04264 2.99730 D3 -2.98335 0.00050 0.00000 0.00454 0.00481 -2.97853 D4 -0.01502 0.00022 0.00000 0.02844 0.02843 0.01341 D5 -2.94580 0.00018 0.00000 0.02008 0.02043 -2.92538 D6 0.56772 0.00050 0.00000 0.04493 0.04529 0.61301 D7 0.02260 0.00010 0.00000 0.03466 0.03477 0.05737 D8 -2.74706 0.00042 0.00000 0.05951 0.05963 -2.68743 D9 2.92231 0.00024 0.00000 0.01695 0.01632 2.93864 D10 -0.58989 -0.00040 0.00000 -0.02801 -0.02846 -0.61834 D11 -0.04457 0.00056 0.00000 -0.00799 -0.00820 -0.05278 D12 2.72641 -0.00008 0.00000 -0.05295 -0.05298 2.67343 D13 0.61667 -0.00053 0.00000 -0.02108 -0.02082 0.59585 D14 2.76780 -0.00022 0.00000 0.00812 0.00719 2.77499 D15 -1.48759 -0.00087 0.00000 -0.00326 -0.00376 -1.49135 D16 -2.88161 -0.00108 0.00000 -0.06519 -0.06478 -2.94638 D17 -0.73047 -0.00078 0.00000 -0.03598 -0.03677 -0.76724 D18 1.29732 -0.00143 0.00000 -0.04736 -0.04772 1.24960 D19 -2.65273 -0.00033 0.00000 -0.11202 -0.11121 -2.76394 D20 1.61333 -0.00006 0.00000 -0.09397 -0.09385 1.51948 D21 -0.49265 -0.00043 0.00000 -0.08920 -0.08951 -0.58216 D22 0.84702 -0.00008 0.00000 -0.08748 -0.08669 0.76033 D23 -1.17010 0.00019 0.00000 -0.06944 -0.06933 -1.23943 D24 3.00710 -0.00018 0.00000 -0.06467 -0.06498 2.94211 D25 -0.00037 -0.00013 0.00000 -0.08851 -0.08857 -0.08894 D26 -2.70546 -0.00039 0.00000 -0.08166 -0.08285 -2.78830 D27 3.10950 0.00060 0.00000 -0.10411 -0.10371 3.00579 D28 0.40440 0.00033 0.00000 -0.09725 -0.09799 0.30642 D29 0.00906 0.00030 0.00000 0.12211 0.12195 0.13101 D30 -3.10737 -0.00036 0.00000 0.13476 0.13437 -2.97299 D31 -0.00804 -0.00005 0.00000 0.02045 0.01993 0.01189 D32 -2.70841 -0.00018 0.00000 0.06045 0.06080 -2.64761 D33 2.66637 0.00066 0.00000 0.04358 0.04349 2.70986 D34 -0.03401 0.00053 0.00000 0.08358 0.08436 0.05036 D35 -2.46459 -0.00315 0.00000 0.10497 0.10535 -2.35925 D36 1.20192 -0.00339 0.00000 0.09427 0.09488 1.29680 D37 0.01396 0.00022 0.00000 0.05462 0.05296 0.06692 D38 -3.09965 -0.00059 0.00000 0.08479 0.08393 -3.01572 D39 2.73524 0.00041 0.00000 0.03555 0.03561 2.77085 D40 -0.37837 -0.00040 0.00000 0.06572 0.06657 -0.31179 D41 -1.29864 0.00312 0.00000 0.07671 0.07839 -1.22025 D42 2.34252 0.00381 0.00000 0.11794 0.12016 2.46269 D43 -0.01403 -0.00034 0.00000 -0.10951 -0.10970 -0.12373 D44 3.10506 0.00038 0.00000 -0.13304 -0.13307 2.97200 D45 0.42728 0.00283 0.00000 -0.17108 -0.17133 0.25595 D46 -0.26597 -0.00474 0.00000 -0.14554 -0.14359 -0.40956 D47 0.55245 0.00306 0.00000 0.08064 0.08147 0.63392 D48 2.57894 0.00258 0.00000 0.07428 0.07511 2.65406 D49 -1.63910 0.00320 0.00000 0.07104 0.07254 -1.56656 D50 -0.08105 0.00059 0.00000 0.07091 0.07063 -0.01041 D51 -2.22322 -0.00251 0.00000 0.02532 0.02523 -2.19799 D52 2.01139 -0.00199 0.00000 0.04429 0.04405 2.05544 D53 2.06377 0.00376 0.00000 0.10484 0.10425 2.16801 D54 -0.07841 0.00066 0.00000 0.05925 0.05884 -0.01956 D55 -2.12698 0.00118 0.00000 0.07822 0.07766 -2.04932 D56 -2.17562 0.00229 0.00000 0.08277 0.08271 -2.09292 D57 1.96539 -0.00082 0.00000 0.03719 0.03730 2.00269 D58 -0.08319 -0.00030 0.00000 0.05615 0.05612 -0.02707 D59 -0.63869 -0.00653 0.00000 0.06939 0.06779 -0.57090 D60 1.54977 -0.00579 0.00000 0.09739 0.09504 1.64481 D61 -2.66923 -0.00446 0.00000 0.08450 0.08272 -2.58651 Item Value Threshold Converged? Maximum Force 0.013514 0.000450 NO RMS Force 0.002931 0.000300 NO Maximum Displacement 0.333488 0.001800 NO RMS Displacement 0.081259 0.001200 NO Predicted change in Energy=-1.758653D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.396275 0.986128 0.664611 2 6 0 -1.376466 0.996667 -0.728261 3 6 0 -0.168714 1.291267 -1.364326 4 6 0 -0.211482 1.276548 1.337375 5 1 0 -2.278860 0.611893 1.205375 6 1 0 -2.246075 0.643450 -1.302730 7 1 0 -0.058199 1.124801 -2.448751 8 1 0 -0.130304 1.081226 2.419198 9 6 0 0.030060 -1.510461 1.156270 10 6 0 0.949391 -0.434768 0.697749 11 6 0 0.929035 -0.442511 -0.713840 12 6 0 -0.021227 -1.518487 -1.107144 13 8 0 -0.606282 -2.060943 0.059011 14 1 0 1.787821 -0.063260 1.291554 15 1 0 1.725407 -0.136064 -1.396889 16 8 0 -0.351529 -2.045282 -2.156822 17 8 0 -0.227392 -2.004570 2.243471 18 6 0 0.737743 2.279860 0.773913 19 1 0 1.767987 2.121769 1.183930 20 1 0 0.417066 3.293229 1.149130 21 6 0 0.752848 2.290321 -0.744432 22 1 0 1.796172 2.157577 -1.118198 23 1 0 0.410689 3.303786 -1.100212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393053 0.000000 3 C 2.390942 1.396436 0.000000 4 C 1.393086 2.387964 2.702080 0.000000 5 H 1.100651 2.168251 3.393763 2.175601 0.000000 6 H 2.170258 1.100453 2.176899 3.392718 2.508518 7 H 3.391563 2.171251 1.102679 3.792265 4.306627 8 H 2.165710 3.386232 3.789544 1.102307 2.511958 9 C 2.917039 3.437363 3.773936 2.803313 3.136544 10 C 2.742661 3.080928 2.912302 2.164567 3.431440 11 C 3.057483 2.717863 2.152713 2.909197 3.884037 12 C 3.361989 2.882052 2.825351 3.718076 3.870809 13 O 3.205539 3.249917 3.668060 3.595682 3.354954 14 H 3.410680 3.900745 3.566016 2.407155 4.123244 15 H 3.905636 3.369237 2.371925 3.636374 4.833773 16 O 4.270998 3.513508 3.434244 4.823234 4.698888 17 O 3.578179 4.377098 4.886940 3.403968 3.483108 18 C 2.497943 2.893612 2.524093 1.491694 3.473926 19 H 3.401754 3.848366 3.306684 2.157833 4.319393 20 H 2.974168 3.466345 3.266260 2.120734 3.802728 21 C 2.881848 2.491542 1.493872 2.508304 3.976194 22 H 3.839586 3.400794 2.161446 3.291918 4.939030 23 H 3.428011 2.941950 2.110853 3.230886 4.449235 6 7 8 9 10 6 H 0.000000 7 H 2.516319 0.000000 8 H 4.303590 4.868677 0.000000 9 C 3.983316 4.466382 2.887481 0.000000 10 C 3.921157 3.653484 2.535224 1.487457 0.000000 11 C 3.406967 2.537915 3.641414 2.333663 1.411757 12 C 3.108403 2.964497 4.382407 2.264009 2.318228 13 O 3.443400 4.091238 3.958568 1.382728 2.339348 14 H 4.847893 4.336952 2.502124 2.280881 1.092515 15 H 4.048355 2.424344 4.414518 3.358837 2.253649 16 O 3.398244 3.196981 5.546526 3.377605 3.526290 17 O 4.864426 5.642564 3.092320 1.221651 2.497670 18 C 3.986659 3.514719 2.212959 3.874732 2.723930 19 H 4.947889 4.186320 2.492414 4.026693 2.728068 20 H 4.486119 4.227612 2.608763 4.819260 3.792766 21 C 3.466615 2.218319 3.500060 4.310572 3.089437 22 H 4.320462 2.505133 4.169294 4.663353 3.276424 23 H 3.765209 2.605071 4.197463 5.330438 4.183258 11 12 13 14 15 11 C 0.000000 12 C 1.488425 0.000000 13 O 2.360893 1.412963 0.000000 14 H 2.214261 3.338277 3.352853 0.000000 15 H 1.093011 2.246280 3.355827 2.690153 0.000000 16 O 2.508169 1.220015 2.230484 4.516251 2.921690 17 O 3.538791 3.391961 2.217792 2.955658 4.533978 18 C 3.108264 4.306024 4.600006 2.619317 3.394783 19 H 3.298622 4.658516 4.939401 2.187768 3.429322 20 H 4.205773 5.332493 5.559025 3.628398 4.466992 21 C 2.738677 3.903558 4.628850 3.279596 2.694237 22 H 2.770540 4.100793 4.995349 3.277055 2.311593 23 H 3.801672 4.841582 5.581966 4.353623 3.694465 16 17 18 19 20 16 O 0.000000 17 O 4.402232 0.000000 18 C 5.336906 4.631136 0.000000 19 H 5.746067 4.704343 1.120049 0.000000 20 H 6.326117 5.447898 1.127182 1.788440 0.000000 21 C 4.691689 5.323018 1.518456 2.185749 2.168905 22 H 4.832740 5.720061 2.171477 2.302579 2.886593 23 H 5.505446 6.306030 2.160494 2.908045 2.249375 21 22 23 21 C 0.000000 22 H 1.116176 0.000000 23 H 1.127282 1.798244 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850137 -0.631053 1.469826 2 6 0 0.889131 0.760290 1.412904 3 6 0 1.331767 1.355674 0.229847 4 6 0 1.261321 -1.343021 0.345229 5 1 0 0.367360 -1.139572 2.318217 6 1 0 0.449740 1.365669 2.220028 7 1 0 1.199497 2.438814 0.071054 8 1 0 1.056194 -2.423601 0.272072 9 6 0 -1.475910 -1.125780 -0.219513 10 6 0 -0.293747 -0.711465 -1.021610 11 6 0 -0.277150 0.700058 -1.041263 12 6 0 -1.447068 1.138010 -0.232005 13 8 0 -2.074722 -0.001736 0.318897 14 1 0 0.159884 -1.335532 -1.795139 15 1 0 0.131126 1.354388 -1.815754 16 8 0 -1.988275 2.205076 0.006537 17 8 0 -2.016614 -2.197064 0.009446 18 6 0 2.376985 -0.823581 -0.497759 19 1 0 2.329969 -1.261395 -1.527623 20 1 0 3.339811 -1.204874 -0.052650 21 6 0 2.417729 0.693305 -0.553484 22 1 0 2.412161 1.038055 -1.615069 23 1 0 3.391978 1.043235 -0.107218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2638184 0.8540575 0.6530566 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 468.9323700218 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.019969 -0.003917 0.009739 Ang= 2.59 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) = -0.493088724947E-01 A.U. after 15 cycles NFock= 14 Conv=0.95D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001049494 0.000089834 0.001449710 2 6 0.000354048 0.000522493 -0.003894080 3 6 0.001149459 -0.000238704 0.001252756 4 6 0.003965430 -0.001116621 0.003915572 5 1 0.000445944 -0.000446700 0.000306328 6 1 0.000469434 -0.000888457 -0.000073215 7 1 -0.000435004 0.001016867 0.000439117 8 1 -0.000581194 0.000975193 0.000499094 9 6 0.010695435 0.007658817 0.016628599 10 6 0.003398462 0.008619682 -0.004431965 11 6 -0.004767537 0.000120330 -0.000099593 12 6 0.000428464 -0.002213802 -0.004308946 13 8 -0.008699599 -0.012572798 -0.016566087 14 1 -0.000895199 -0.003092448 0.003129341 15 1 0.001420607 -0.000587655 0.002108948 16 8 -0.001340372 0.002264782 -0.000670031 17 8 -0.001713067 0.001269210 0.003447440 18 6 -0.003625023 0.000014147 0.003094078 19 1 0.001353436 -0.001490084 -0.000636398 20 1 -0.000554539 0.000022986 -0.000486749 21 6 -0.003540101 0.001379657 -0.003034396 22 1 0.002744345 -0.001761282 -0.001598187 23 1 0.000776063 0.000454554 -0.000471336 ------------------------------------------------------------------- Cartesian Forces: Max 0.016628599 RMS 0.004314598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022597486 RMS 0.002510742 Search for a saddle point. Step number 10 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11648 -0.00301 0.00598 0.00781 0.01115 Eigenvalues --- 0.01234 0.01249 0.01894 0.02167 0.02222 Eigenvalues --- 0.02536 0.02736 0.02771 0.03234 0.03312 Eigenvalues --- 0.04372 0.04586 0.04803 0.05171 0.05524 Eigenvalues --- 0.05549 0.05919 0.06218 0.06972 0.07427 Eigenvalues --- 0.07855 0.09463 0.10363 0.11162 0.12069 Eigenvalues --- 0.13246 0.13791 0.14520 0.15287 0.16503 Eigenvalues --- 0.17130 0.18291 0.21939 0.23681 0.25815 Eigenvalues --- 0.26860 0.31114 0.32231 0.37453 0.37625 Eigenvalues --- 0.39076 0.39838 0.40030 0.40130 0.40827 Eigenvalues --- 0.41142 0.41615 0.42828 0.43249 0.47989 Eigenvalues --- 0.63673 0.78550 0.79352 0.95585 0.98647 Eigenvalues --- 1.15374 1.45183 1.46297 Eigenvectors required to have negative eigenvalues: D40 D28 D32 D42 D39 1 -0.24994 0.24697 0.23810 0.22194 -0.21910 D26 D21 D33 A34 D6 1 0.21481 -0.20285 -0.19904 -0.19646 0.19637 RFO step: Lambda0=6.495614988D-05 Lambda=-5.25280107D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.856 Iteration 1 RMS(Cart)= 0.07636959 RMS(Int)= 0.00413166 Iteration 2 RMS(Cart)= 0.00823351 RMS(Int)= 0.00097596 Iteration 3 RMS(Cart)= 0.00004324 RMS(Int)= 0.00097573 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00097573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63249 0.00413 0.00000 0.02159 0.02153 2.65401 R2 2.63255 0.00164 0.00000 -0.00791 -0.00787 2.62468 R3 2.07993 -0.00006 0.00000 -0.00089 -0.00089 2.07904 R4 2.63888 -0.00047 0.00000 -0.00834 -0.00843 2.63045 R5 2.07955 -0.00005 0.00000 -0.00011 -0.00011 2.07945 R6 2.08376 -0.00063 0.00000 -0.00021 -0.00021 2.08355 R7 2.82301 -0.00167 0.00000 -0.01373 -0.01402 2.80899 R8 2.08306 0.00027 0.00000 -0.00094 -0.00094 2.08212 R9 2.81889 -0.00099 0.00000 -0.01761 -0.01726 2.80164 R10 2.81089 0.00129 0.00000 -0.00829 -0.00857 2.80232 R11 2.61298 0.02260 0.00000 0.14903 0.14883 2.76181 R12 2.30859 0.00292 0.00000 -0.00789 -0.00789 2.30069 R13 2.66783 0.00098 0.00000 -0.01898 -0.01818 2.64966 R14 2.06455 0.00052 0.00000 -0.00695 -0.00655 2.05800 R15 2.81272 0.00312 0.00000 0.01696 0.01722 2.82994 R16 2.06549 -0.00034 0.00000 -0.00211 -0.00148 2.06402 R17 2.67011 0.00233 0.00000 -0.06617 -0.06590 2.60421 R18 2.30549 -0.00004 0.00000 0.00263 0.00263 2.30812 R19 4.13428 -0.00092 0.00000 0.10205 0.10129 4.23557 R20 4.36828 -0.00051 0.00000 0.10612 0.10668 4.47496 R21 2.11659 0.00019 0.00000 0.00231 0.00168 2.11827 R22 2.13007 0.00002 0.00000 0.00215 0.00215 2.13221 R23 2.86947 0.00359 0.00000 0.00899 0.00818 2.87765 R24 2.10927 0.00274 0.00000 0.00944 0.00954 2.11880 R25 2.13025 0.00032 0.00000 0.00080 0.00080 2.13105 A1 2.05918 0.00022 0.00000 0.00109 0.00061 2.05979 A2 2.10044 0.00044 0.00000 -0.00206 -0.00185 2.09858 A3 2.11250 -0.00068 0.00000 0.00070 0.00097 2.11347 A4 2.05932 0.00016 0.00000 0.00940 0.00880 2.06813 A5 2.10400 0.00010 0.00000 -0.00726 -0.00690 2.09711 A6 2.10992 -0.00028 0.00000 -0.00195 -0.00170 2.10823 A7 2.09761 -0.00007 0.00000 -0.00441 -0.00412 2.09349 A8 2.07787 0.00068 0.00000 0.01533 0.01435 2.09221 A9 2.03445 -0.00053 0.00000 -0.00748 -0.00687 2.02759 A10 2.09399 0.00088 0.00000 0.00951 0.00958 2.10357 A11 2.09323 -0.00177 0.00000 -0.01059 -0.01063 2.08261 A12 2.02977 0.00089 0.00000 0.00521 0.00515 2.03492 A13 1.90469 -0.00178 0.00000 -0.01079 -0.01125 1.89344 A14 2.34211 -0.00048 0.00000 0.03146 0.03165 2.37376 A15 2.03555 0.00229 0.00000 -0.02114 -0.02098 2.01457 A16 1.87061 -0.00018 0.00000 -0.01103 -0.01067 1.85995 A17 2.15638 -0.00365 0.00000 -0.07775 -0.07873 2.07765 A18 2.16083 0.00357 0.00000 0.10222 0.10254 2.26337 A19 1.85186 0.00528 0.00000 0.03104 0.03076 1.88262 A20 2.23040 -0.00292 0.00000 -0.02586 -0.02720 2.20320 A21 2.09753 -0.00243 0.00000 0.00996 0.01121 2.10874 A22 1.90053 -0.00050 0.00000 0.01043 0.01076 1.91129 A23 2.36362 -0.00075 0.00000 -0.05236 -0.05255 2.31107 A24 2.01775 0.00127 0.00000 0.04249 0.04233 2.06008 A25 1.88761 -0.00264 0.00000 -0.01836 -0.01840 1.86921 A26 1.88171 -0.00053 0.00000 -0.00962 -0.00731 1.87440 A27 1.79790 -0.00012 0.00000 -0.07652 -0.07880 1.71910 A28 1.93062 -0.00263 0.00000 0.00182 0.00240 1.93302 A29 1.87330 0.00037 0.00000 -0.00714 -0.00688 1.86642 A30 1.96998 0.00203 0.00000 0.01550 0.01390 1.98389 A31 1.84078 0.00119 0.00000 0.00234 0.00179 1.84258 A32 1.93678 0.00013 0.00000 0.00488 0.00494 1.94172 A33 1.90656 -0.00112 0.00000 -0.01924 -0.01809 1.88847 A34 1.73890 -0.00452 0.00000 -0.03836 -0.03760 1.70130 A35 1.98688 -0.00086 0.00000 0.00116 -0.00015 1.98673 A36 1.93707 -0.00098 0.00000 0.02928 0.02905 1.96613 A37 1.85776 0.00123 0.00000 0.00910 0.00917 1.86692 A38 1.92124 0.00076 0.00000 -0.01770 -0.01731 1.90393 A39 1.89522 -0.00028 0.00000 -0.00457 -0.00391 1.89131 A40 1.85975 0.00023 0.00000 -0.01856 -0.01844 1.84131 A41 1.70092 -0.00329 0.00000 0.02144 0.01689 1.71782 D1 0.00535 -0.00043 0.00000 0.01513 0.01533 0.02068 D2 2.99730 -0.00057 0.00000 0.01644 0.01680 3.01410 D3 -2.97853 -0.00027 0.00000 0.01702 0.01711 -2.96142 D4 0.01341 -0.00041 0.00000 0.01832 0.01859 0.03200 D5 -2.92538 -0.00065 0.00000 -0.00555 -0.00545 -2.93083 D6 0.61301 -0.00088 0.00000 -0.01855 -0.01854 0.59448 D7 0.05737 -0.00071 0.00000 -0.00772 -0.00752 0.04985 D8 -2.68743 -0.00093 0.00000 -0.02072 -0.02060 -2.70803 D9 2.93864 0.00023 0.00000 0.03280 0.03330 2.97194 D10 -0.61834 0.00033 0.00000 0.04037 0.04092 -0.57742 D11 -0.05278 0.00034 0.00000 0.03197 0.03227 -0.02050 D12 2.67343 0.00044 0.00000 0.03953 0.03989 2.71332 D13 0.59585 -0.00046 0.00000 -0.10059 -0.10012 0.49573 D14 2.77499 -0.00090 0.00000 -0.09982 -0.09990 2.67509 D15 -1.49135 -0.00044 0.00000 -0.10175 -0.10139 -1.59274 D16 -2.94638 -0.00026 0.00000 -0.09282 -0.09238 -3.03877 D17 -0.76724 -0.00070 0.00000 -0.09206 -0.09216 -0.85940 D18 1.24960 -0.00024 0.00000 -0.09398 -0.09365 1.15595 D19 -2.76394 0.00085 0.00000 -0.06458 -0.06434 -2.82829 D20 1.51948 0.00058 0.00000 -0.06431 -0.06387 1.45561 D21 -0.58216 0.00050 0.00000 -0.04501 -0.04511 -0.62727 D22 0.76033 0.00060 0.00000 -0.07824 -0.07809 0.68224 D23 -1.23943 0.00034 0.00000 -0.07797 -0.07762 -1.31705 D24 2.94211 0.00026 0.00000 -0.05867 -0.05886 2.88326 D25 -0.08894 0.00096 0.00000 0.00155 0.00194 -0.08700 D26 -2.78830 0.00040 0.00000 -0.05837 -0.05622 -2.84452 D27 3.00579 0.00164 0.00000 -0.01270 -0.01343 2.99236 D28 0.30642 0.00108 0.00000 -0.07262 -0.07159 0.23483 D29 0.13101 -0.00131 0.00000 -0.00749 -0.00747 0.12354 D30 -2.97299 -0.00180 0.00000 0.00239 0.00280 -2.97020 D31 0.01189 0.00005 0.00000 0.00855 0.00784 0.01974 D32 -2.64761 0.00043 0.00000 -0.03053 -0.03158 -2.67918 D33 2.70986 -0.00167 0.00000 0.01165 0.01179 2.72164 D34 0.05036 -0.00130 0.00000 -0.02744 -0.02763 0.02272 D35 -2.35925 0.00059 0.00000 0.17165 0.16888 -2.19036 D36 1.29680 0.00131 0.00000 0.14075 0.13994 1.43674 D37 0.06692 -0.00034 0.00000 -0.00888 -0.00852 0.05841 D38 -3.01572 -0.00098 0.00000 -0.02388 -0.02400 -3.03971 D39 2.77085 -0.00107 0.00000 0.01398 0.01508 2.78593 D40 -0.31179 -0.00171 0.00000 -0.00102 -0.00040 -0.31219 D41 -1.22025 -0.00009 0.00000 0.13992 0.13725 -1.08300 D42 2.46269 -0.00143 0.00000 0.09311 0.09059 2.55327 D43 -0.12373 0.00142 0.00000 0.01326 0.01265 -0.11108 D44 2.97200 0.00185 0.00000 0.02155 0.02216 2.99416 D45 0.25595 0.00243 0.00000 -0.08890 -0.08697 0.16898 D46 -0.40956 0.00367 0.00000 -0.15549 -0.15727 -0.56684 D47 0.63392 0.00021 0.00000 0.12654 0.12842 0.76234 D48 2.65406 0.00001 0.00000 0.12032 0.12250 2.77655 D49 -1.56656 -0.00056 0.00000 0.10132 0.10456 -1.46200 D50 -0.01041 0.00055 0.00000 0.09654 0.09695 0.08654 D51 -2.19799 0.00191 0.00000 0.07082 0.07229 -2.12570 D52 2.05544 0.00138 0.00000 0.10557 0.10571 2.16114 D53 2.16801 -0.00129 0.00000 0.11454 0.11494 2.28295 D54 -0.01956 0.00007 0.00000 0.08882 0.09028 0.07072 D55 -2.04932 -0.00047 0.00000 0.12357 0.12370 -1.92563 D56 -2.09292 -0.00044 0.00000 0.10873 0.10918 -1.98374 D57 2.00269 0.00092 0.00000 0.08301 0.08452 2.08721 D58 -0.02707 0.00039 0.00000 0.11776 0.11794 0.09087 D59 -0.57090 0.00251 0.00000 0.11255 0.11240 -0.45850 D60 1.64481 0.00123 0.00000 0.12254 0.12064 1.76544 D61 -2.58651 0.00143 0.00000 0.09727 0.09731 -2.48920 Item Value Threshold Converged? Maximum Force 0.022597 0.000450 NO RMS Force 0.002511 0.000300 NO Maximum Displacement 0.236666 0.001800 NO RMS Displacement 0.078068 0.001200 NO Predicted change in Energy=-3.789452D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.409226 0.965547 0.665931 2 6 0 -1.362232 0.996902 -0.737376 3 6 0 -0.153780 1.307185 -1.354600 4 6 0 -0.248509 1.271652 1.364600 5 1 0 -2.293236 0.562105 1.181838 6 1 0 -2.222217 0.645692 -1.327252 7 1 0 -0.044785 1.183368 -2.444758 8 1 0 -0.176641 1.071086 2.445615 9 6 0 0.107815 -1.425937 1.169555 10 6 0 1.026614 -0.407438 0.606057 11 6 0 0.919018 -0.500035 -0.788877 12 6 0 -0.090734 -1.560565 -1.102402 13 8 0 -0.633367 -2.040361 0.069977 14 1 0 1.851209 -0.043444 1.217262 15 1 0 1.687634 -0.226890 -1.515231 16 8 0 -0.457015 -2.064536 -2.152964 17 8 0 -0.120862 -1.883711 2.274269 18 6 0 0.685252 2.282892 0.813716 19 1 0 1.695926 2.191359 1.289813 20 1 0 0.294599 3.294803 1.124409 21 6 0 0.786469 2.258050 -0.705498 22 1 0 1.853556 2.078234 -0.998976 23 1 0 0.535927 3.286219 -1.095126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404444 0.000000 3 C 2.403208 1.391976 0.000000 4 C 1.388921 2.394613 2.721082 0.000000 5 H 1.100181 2.176970 3.400872 2.172042 0.000000 6 H 2.176244 1.100397 2.171808 3.396088 2.511486 7 H 3.403752 2.164622 1.102567 3.815823 4.312041 8 H 2.167413 3.397435 3.807611 1.101810 2.517175 9 C 2.876499 3.415783 3.729577 2.728002 3.117291 10 C 2.796782 3.079540 2.859621 2.240685 3.506128 11 C 3.112093 2.729025 2.176461 3.023154 3.915410 12 C 3.353604 2.879338 2.879508 3.759314 3.817655 13 O 3.161108 3.226148 3.669535 3.576813 3.280888 14 H 3.457234 3.902453 3.529682 2.481936 4.188600 15 H 3.971135 3.377041 2.402081 3.779908 4.872783 16 O 4.246678 3.492235 3.478194 4.852513 4.625132 17 O 3.516377 4.348441 4.832349 3.286352 3.448859 18 C 2.478725 2.872604 2.521423 1.482562 3.459482 19 H 3.396147 3.858570 3.346058 2.152274 4.310399 20 H 2.922097 3.389939 3.208918 2.108506 3.764017 21 C 2.893519 2.491671 1.486454 2.515843 3.990344 22 H 3.828280 3.402794 2.179537 3.264313 4.924477 23 H 3.502922 2.995325 2.111777 3.274764 4.539772 6 7 8 9 10 6 H 0.000000 7 H 2.505818 0.000000 8 H 4.312756 4.893439 0.000000 9 C 3.994338 4.460383 2.818576 0.000000 10 C 3.924495 3.603613 2.649119 1.482923 0.000000 11 C 3.386723 2.550432 3.759100 2.313180 1.402138 12 C 3.075930 3.055029 4.418302 2.284586 2.344568 13 O 3.419294 4.130709 3.941238 1.461485 2.389426 14 H 4.852037 4.302355 2.619772 2.225531 1.089046 15 H 4.010445 2.419530 4.566022 3.337905 2.229216 16 O 3.338124 3.286938 5.572941 3.430157 3.543914 17 O 4.876938 5.628675 2.960287 1.217475 2.505797 18 C 3.964536 3.515617 2.207810 3.770340 2.719839 19 H 4.958827 4.241833 2.469291 3.952390 2.769341 20 H 4.400317 4.160804 2.629176 4.724649 3.809346 21 C 3.469649 2.207023 3.502281 4.189051 2.980381 22 H 4.332651 2.548484 4.123257 4.475416 3.072218 23 H 3.825392 2.565291 4.236911 5.245615 4.096083 11 12 13 14 15 11 C 0.000000 12 C 1.497538 0.000000 13 O 2.349497 1.378088 0.000000 14 H 2.258772 3.384323 3.387781 0.000000 15 H 1.092230 2.260909 3.344937 2.743524 0.000000 16 O 2.490354 1.221405 2.230057 4.557536 2.895369 17 O 3.518349 3.392232 2.268503 2.897053 4.513981 18 C 3.219881 4.364152 4.580657 2.633276 3.567600 19 H 3.488287 4.794975 4.982074 2.241366 3.703549 20 H 4.295504 5.355536 5.516967 3.684501 4.616337 21 C 2.762527 3.938126 4.592780 3.182381 2.764543 22 H 2.750449 4.126962 4.928516 3.068099 2.368047 23 H 3.817888 4.887133 5.576484 4.261897 3.720868 16 17 18 19 20 16 O 0.000000 17 O 4.443658 0.000000 18 C 5.385731 4.488164 0.000000 19 H 5.882220 4.569034 1.120941 0.000000 20 H 6.326817 5.320883 1.128319 1.791275 0.000000 21 C 4.725056 5.182320 1.522784 2.193816 2.159942 22 H 4.881902 5.505403 2.166257 2.296998 2.901577 23 H 5.543964 6.205834 2.161630 2.869190 2.232633 21 22 23 21 C 0.000000 22 H 1.121222 0.000000 23 H 1.127703 1.790145 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.851966 -0.543650 1.495957 2 6 0 0.837628 0.855596 1.376094 3 6 0 1.264769 1.424016 0.179413 4 6 0 1.317154 -1.286061 0.418214 5 1 0 0.366710 -1.031206 2.354569 6 1 0 0.366868 1.472443 2.156325 7 1 0 1.115071 2.501094 -0.002655 8 1 0 1.165784 -2.376856 0.383053 9 6 0 -1.325382 -1.223797 -0.256415 10 6 0 -0.227368 -0.664397 -1.081338 11 6 0 -0.382533 0.728991 -1.061682 12 6 0 -1.564769 1.047497 -0.199422 13 8 0 -2.061955 -0.115481 0.347767 14 1 0 0.252706 -1.300210 -1.823829 15 1 0 -0.047757 1.426798 -1.832368 16 8 0 -2.146009 2.092780 0.048316 17 8 0 -1.766378 -2.334077 -0.021792 18 6 0 2.410175 -0.740306 -0.421695 19 1 0 2.455063 -1.269971 -1.408583 20 1 0 3.379944 -0.987781 0.099273 21 6 0 2.342210 0.769491 -0.608154 22 1 0 2.278145 1.001160 -1.703309 23 1 0 3.319102 1.214482 -0.262642 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2447948 0.8648312 0.6585326 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 468.7352715198 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999503 0.004931 -0.000107 -0.031125 Ang= 3.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.474986562223E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-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 0.006510837 -0.000280745 0.004176535 2 6 0.005836853 0.001864430 -0.004983429 3 6 -0.010346171 0.004456141 -0.001935686 4 6 -0.010312603 0.003435824 -0.000252273 5 1 0.000326472 -0.000981323 -0.000320663 6 1 0.000452267 -0.001337715 0.000167306 7 1 0.000041285 -0.000176590 0.000159881 8 1 0.000339157 -0.001140880 -0.000431767 9 6 -0.011981817 -0.011708889 -0.015170416 10 6 -0.005658521 -0.017478360 -0.006915210 11 6 0.006783956 0.002101657 0.009722115 12 6 0.009385113 0.009717684 -0.008819157 13 8 0.009844485 0.002832176 0.034484249 14 1 0.001188509 0.003918720 -0.002278838 15 1 -0.000695644 0.001278296 -0.000810813 16 8 -0.003101930 -0.000995379 -0.002967275 17 8 -0.002763750 0.001013977 -0.002935634 18 6 0.001144484 0.004711077 0.000182196 19 1 0.001105127 -0.001420285 -0.001554683 20 1 -0.000105324 0.000191711 0.000714983 21 6 0.003244668 0.003810405 0.002628300 22 1 -0.000874855 -0.003818790 -0.002323752 23 1 -0.000362597 0.000006857 -0.000535968 ------------------------------------------------------------------- Cartesian Forces: Max 0.034484249 RMS 0.006719873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026605383 RMS 0.004327083 Search for a saddle point. Step number 11 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11921 -0.01244 0.00656 0.00740 0.01131 Eigenvalues --- 0.01234 0.01321 0.01855 0.02171 0.02286 Eigenvalues --- 0.02532 0.02728 0.02812 0.03234 0.03363 Eigenvalues --- 0.04356 0.04604 0.04830 0.05164 0.05525 Eigenvalues --- 0.05641 0.06018 0.06227 0.07406 0.07825 Eigenvalues --- 0.08282 0.09504 0.10368 0.11185 0.12028 Eigenvalues --- 0.13211 0.13792 0.14534 0.15279 0.16770 Eigenvalues --- 0.17176 0.18566 0.22074 0.24327 0.26188 Eigenvalues --- 0.26945 0.31031 0.32252 0.37375 0.37961 Eigenvalues --- 0.39093 0.39839 0.40028 0.40142 0.40828 Eigenvalues --- 0.41140 0.41650 0.42812 0.43240 0.48010 Eigenvalues --- 0.64087 0.78753 0.79405 0.95429 0.98756 Eigenvalues --- 1.15254 1.45232 1.46296 Eigenvectors required to have negative eigenvalues: D28 D40 D32 D39 D26 1 0.24926 -0.24816 0.24590 -0.22524 0.20759 D42 D33 D10 D6 D13 1 0.20517 -0.20462 -0.19859 0.19588 0.18752 RFO step: Lambda0=1.765500719D-03 Lambda=-1.61106591D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.06366069 RMS(Int)= 0.00342109 Iteration 2 RMS(Cart)= 0.00804791 RMS(Int)= 0.00073336 Iteration 3 RMS(Cart)= 0.00004101 RMS(Int)= 0.00073309 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00073309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65401 0.00245 0.00000 0.01789 0.01813 2.67215 R2 2.62468 -0.00562 0.00000 0.00364 0.00378 2.62846 R3 2.07904 -0.00005 0.00000 -0.00040 -0.00040 2.07864 R4 2.63045 -0.00714 0.00000 0.00112 0.00120 2.63165 R5 2.07945 -0.00002 0.00000 -0.00067 -0.00067 2.07878 R6 2.08355 -0.00013 0.00000 -0.00005 -0.00005 2.08350 R7 2.80899 0.00096 0.00000 -0.00109 -0.00117 2.80782 R8 2.08212 -0.00019 0.00000 0.00003 0.00003 2.08215 R9 2.80164 0.00183 0.00000 -0.00498 -0.00510 2.79653 R10 2.80232 0.00216 0.00000 0.01595 0.01611 2.81843 R11 2.76181 -0.02661 0.00000 -0.13410 -0.13431 2.62750 R12 2.30069 -0.00253 0.00000 0.00739 0.00739 2.30808 R13 2.64966 -0.00863 0.00000 0.00430 0.00432 2.65398 R14 2.05800 0.00151 0.00000 0.00880 0.00871 2.06671 R15 2.82994 -0.00329 0.00000 -0.02122 -0.02119 2.80875 R16 2.06402 0.00229 0.00000 0.01098 0.01081 2.07482 R17 2.60421 0.01587 0.00000 0.16584 0.16566 2.76987 R18 2.30812 0.00389 0.00000 -0.00644 -0.00644 2.30168 R19 4.23557 0.00585 0.00000 0.03493 0.03402 4.26959 R20 4.47496 0.00253 0.00000 -0.04154 -0.04072 4.43424 R21 2.11827 0.00234 0.00000 -0.00067 -0.00099 2.11728 R22 2.13221 0.00041 0.00000 0.00041 0.00041 2.13262 R23 2.87765 0.00088 0.00000 -0.02153 -0.02155 2.85610 R24 2.11880 0.00177 0.00000 -0.00355 -0.00294 2.11586 R25 2.13105 0.00027 0.00000 -0.00148 -0.00148 2.12957 A1 2.05979 0.00093 0.00000 -0.00703 -0.00724 2.05255 A2 2.09858 -0.00076 0.00000 0.00042 0.00041 2.09899 A3 2.11347 -0.00024 0.00000 0.00302 0.00295 2.11642 A4 2.06813 -0.00021 0.00000 -0.00768 -0.00804 2.06009 A5 2.09711 -0.00001 0.00000 0.00069 0.00059 2.09769 A6 2.10823 0.00007 0.00000 0.00228 0.00218 2.11041 A7 2.09349 -0.00012 0.00000 -0.00289 -0.00267 2.09081 A8 2.09221 0.00097 0.00000 0.01348 0.01287 2.10508 A9 2.02759 -0.00027 0.00000 -0.00407 -0.00387 2.02372 A10 2.10357 -0.00032 0.00000 -0.00129 -0.00110 2.10248 A11 2.08261 0.00091 0.00000 -0.00252 -0.00300 2.07960 A12 2.03492 0.00010 0.00000 0.00553 0.00581 2.04073 A13 1.89344 0.00038 0.00000 0.01420 0.01342 1.90685 A14 2.37376 0.00259 0.00000 -0.04536 -0.04509 2.32867 A15 2.01457 -0.00294 0.00000 0.03232 0.03257 2.04715 A16 1.85995 0.00607 0.00000 0.03316 0.03348 1.89343 A17 2.07765 0.00150 0.00000 0.04589 0.04522 2.12287 A18 2.26337 -0.00670 0.00000 -0.08303 -0.08274 2.18063 A19 1.88262 -0.00552 0.00000 -0.02457 -0.02481 1.85781 A20 2.20320 0.00450 0.00000 0.06664 0.06475 2.26795 A21 2.10874 0.00139 0.00000 -0.05112 -0.04882 2.05991 A22 1.91129 -0.00172 0.00000 -0.01587 -0.01673 1.89456 A23 2.31107 0.00206 0.00000 0.04934 0.04975 2.36081 A24 2.06008 -0.00032 0.00000 -0.03333 -0.03283 2.02725 A25 1.86921 0.00100 0.00000 0.00254 0.00097 1.87018 A26 1.87440 0.00791 0.00000 0.03869 0.03907 1.91348 A27 1.71910 0.00729 0.00000 -0.07256 -0.07314 1.64596 A28 1.93302 0.00255 0.00000 -0.01730 -0.01661 1.91641 A29 1.86642 -0.00074 0.00000 0.00739 0.00762 1.87404 A30 1.98389 -0.00188 0.00000 -0.00409 -0.00544 1.97845 A31 1.84258 -0.00002 0.00000 0.00661 0.00623 1.84881 A32 1.94172 -0.00149 0.00000 0.00240 0.00254 1.94425 A33 1.88847 0.00174 0.00000 0.00681 0.00734 1.89581 A34 1.70130 0.01462 0.00000 -0.02373 -0.02426 1.67704 A35 1.98673 0.00034 0.00000 0.00407 0.00284 1.98958 A36 1.96613 0.00121 0.00000 -0.00765 -0.00824 1.95788 A37 1.86692 -0.00287 0.00000 0.01278 0.01301 1.87993 A38 1.90393 -0.00117 0.00000 -0.02902 -0.02807 1.87586 A39 1.89131 0.00232 0.00000 0.01590 0.01576 1.90707 A40 1.84131 0.00022 0.00000 0.00657 0.00674 1.84805 A41 1.71782 0.01427 0.00000 0.04303 0.04245 1.76027 D1 0.02068 0.00059 0.00000 0.02307 0.02298 0.04366 D2 3.01410 -0.00054 0.00000 -0.01236 -0.01233 3.00177 D3 -2.96142 0.00106 0.00000 0.04788 0.04769 -2.91373 D4 0.03200 -0.00008 0.00000 0.01245 0.01239 0.04439 D5 -2.93083 0.00113 0.00000 0.01003 0.00988 -2.92095 D6 0.59448 -0.00093 0.00000 0.00377 0.00356 0.59803 D7 0.04985 0.00061 0.00000 -0.01527 -0.01535 0.03450 D8 -2.70803 -0.00145 0.00000 -0.02152 -0.02168 -2.72971 D9 2.97194 -0.00096 0.00000 -0.00438 -0.00434 2.96760 D10 -0.57742 0.00058 0.00000 0.01280 0.01289 -0.56453 D11 -0.02050 0.00019 0.00000 0.03143 0.03139 0.01089 D12 2.71332 0.00174 0.00000 0.04862 0.04861 2.76193 D13 0.49573 -0.00113 0.00000 -0.07155 -0.07182 0.42390 D14 2.67509 -0.00145 0.00000 -0.11417 -0.11413 2.56096 D15 -1.59274 -0.00228 0.00000 -0.10257 -0.10254 -1.69529 D16 -3.03877 0.00037 0.00000 -0.05492 -0.05515 -3.09392 D17 -0.85940 0.00005 0.00000 -0.09754 -0.09745 -0.95686 D18 1.15595 -0.00077 0.00000 -0.08594 -0.08587 1.07008 D19 -2.82829 0.00247 0.00000 -0.05508 -0.05511 -2.88339 D20 1.45561 0.00161 0.00000 -0.05822 -0.05819 1.39742 D21 -0.62727 0.00106 0.00000 -0.06924 -0.06921 -0.69648 D22 0.68224 0.00059 0.00000 -0.05970 -0.05980 0.62244 D23 -1.31705 -0.00027 0.00000 -0.06285 -0.06288 -1.37993 D24 2.88326 -0.00082 0.00000 -0.07387 -0.07390 2.80936 D25 -0.08700 0.00068 0.00000 0.02601 0.02747 -0.05953 D26 -2.84452 0.00039 0.00000 0.05650 0.05825 -2.78628 D27 2.99236 0.00109 0.00000 0.05332 0.05333 3.04569 D28 0.23483 0.00080 0.00000 0.08381 0.08411 0.31894 D29 0.12354 -0.00177 0.00000 -0.06734 -0.06684 0.05671 D30 -2.97020 -0.00227 0.00000 -0.08535 -0.08496 -3.05516 D31 0.01974 -0.00053 0.00000 0.01435 0.01574 0.03548 D32 -2.67918 -0.00131 0.00000 0.05343 0.05489 -2.62430 D33 2.72164 0.00281 0.00000 0.02326 0.02349 2.74514 D34 0.02272 0.00203 0.00000 0.06233 0.06264 0.08536 D35 -2.19036 -0.00380 0.00000 0.06598 0.06372 -2.12664 D36 1.43674 -0.00806 0.00000 0.06423 0.06332 1.50006 D37 0.05841 -0.00107 0.00000 -0.06188 -0.06006 -0.00165 D38 -3.03971 -0.00168 0.00000 -0.06488 -0.06477 -3.10449 D39 2.78593 0.00074 0.00000 -0.06324 -0.06019 2.72574 D40 -0.31219 0.00012 0.00000 -0.06625 -0.06490 -0.37709 D41 -1.08300 0.00244 0.00000 0.06407 0.06209 -1.02091 D42 2.55327 0.00296 0.00000 0.09636 0.09501 2.64828 D43 -0.11108 0.00115 0.00000 0.07536 0.07604 -0.03504 D44 2.99416 0.00174 0.00000 0.08016 0.08201 3.07617 D45 0.16898 -0.00202 0.00000 -0.15201 -0.15248 0.01650 D46 -0.56684 -0.00778 0.00000 -0.15959 -0.16046 -0.72730 D47 0.76234 0.00184 0.00000 0.05595 0.05631 0.81864 D48 2.77655 0.00220 0.00000 0.05984 0.06051 2.83706 D49 -1.46200 0.00349 0.00000 0.07301 0.07425 -1.38775 D50 0.08654 0.00040 0.00000 0.09569 0.09571 0.18225 D51 -2.12570 -0.00052 0.00000 0.12628 0.12655 -1.99915 D52 2.16114 -0.00140 0.00000 0.12522 0.12518 2.28633 D53 2.28295 0.00112 0.00000 0.07102 0.07119 2.35414 D54 0.07072 0.00020 0.00000 0.10161 0.10202 0.17274 D55 -1.92563 -0.00068 0.00000 0.10056 0.10066 -1.82497 D56 -1.98374 0.00130 0.00000 0.08432 0.08453 -1.89921 D57 2.08721 0.00038 0.00000 0.11491 0.11537 2.20257 D58 0.09087 -0.00050 0.00000 0.11385 0.11400 0.20487 D59 -0.45850 -0.00862 0.00000 0.09811 0.09859 -0.35990 D60 1.76544 -0.00818 0.00000 0.07477 0.07497 1.84042 D61 -2.48920 -0.00594 0.00000 0.08276 0.08321 -2.40599 Item Value Threshold Converged? Maximum Force 0.026605 0.000450 NO RMS Force 0.004327 0.000300 NO Maximum Displacement 0.245016 0.001800 NO RMS Displacement 0.064313 0.001200 NO Predicted change in Energy=-9.122695D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.419738 0.957705 0.639993 2 6 0 -1.369650 1.037345 -0.770914 3 6 0 -0.151702 1.357204 -1.365607 4 6 0 -0.258139 1.257181 1.344029 5 1 0 -2.289068 0.504908 1.139161 6 1 0 -2.218428 0.684727 -1.375339 7 1 0 -0.035107 1.266999 -2.458249 8 1 0 -0.176234 1.014582 2.415689 9 6 0 0.134673 -1.461836 1.192565 10 6 0 1.009073 -0.414567 0.590011 11 6 0 0.895405 -0.489745 -0.807788 12 6 0 -0.096275 -1.559675 -1.092361 13 8 0 -0.562105 -2.114601 0.181801 14 1 0 1.870215 -0.007517 1.127433 15 1 0 1.626666 -0.243169 -1.588781 16 8 0 -0.553720 -2.069804 -2.099351 17 8 0 -0.044586 -1.849427 2.336865 18 6 0 0.653165 2.299444 0.821339 19 1 0 1.644765 2.230659 1.338381 20 1 0 0.221400 3.300941 1.111463 21 6 0 0.810791 2.258851 -0.681253 22 1 0 1.874429 1.986417 -0.900578 23 1 0 0.665584 3.295552 -1.098525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414040 0.000000 3 C 2.406230 1.392611 0.000000 4 C 1.390922 2.399326 2.713569 0.000000 5 H 1.099967 2.185682 3.401265 2.175444 0.000000 6 H 2.184945 1.100042 2.173402 3.400794 2.521911 7 H 3.407633 2.163526 1.102541 3.808826 4.313059 8 H 2.168556 3.402823 3.796866 1.101825 2.520588 9 C 2.928431 3.516268 3.817492 2.751417 3.121771 10 C 2.790117 3.101368 2.882882 2.229150 3.467670 11 C 3.090480 2.732002 2.195180 3.002121 3.862746 12 C 3.330136 2.910211 2.930174 3.727851 3.748404 13 O 3.222505 3.390363 3.823132 3.579397 3.280361 14 H 3.463097 3.897715 3.487959 2.485209 4.190746 15 H 3.961074 3.359543 2.402830 3.795380 4.830554 16 O 4.173703 3.476329 3.527660 4.797193 4.486483 17 O 3.556741 4.443820 4.899209 3.268385 3.466279 18 C 2.475899 2.867044 2.513634 1.479862 3.460940 19 H 3.391067 3.867792 3.361810 2.137460 4.300343 20 H 2.899375 3.346438 3.170677 2.112108 3.757794 21 C 2.900678 2.500888 1.485833 2.499545 3.999919 22 H 3.779304 3.382543 2.171950 3.180863 4.867249 23 H 3.582812 3.057614 2.120491 3.312746 4.639494 6 7 8 9 10 6 H 0.000000 7 H 2.505718 0.000000 8 H 4.318710 4.882510 0.000000 9 C 4.091326 4.561119 2.779450 0.000000 10 C 3.935455 3.634537 2.603943 1.491449 0.000000 11 C 3.376011 2.583800 3.715133 2.350550 1.404426 12 C 3.101766 3.139980 4.351966 2.298651 2.315910 13 O 3.606152 4.322362 3.864057 1.390412 2.350606 14 H 4.843559 4.255791 2.625308 2.265258 1.093654 15 H 3.961224 2.407918 4.568168 3.383353 2.271108 16 O 3.298922 3.395883 5.481014 3.417633 3.523463 17 O 4.992793 5.718856 2.868116 1.221385 2.494096 18 C 3.959640 3.506473 2.209236 3.814953 2.747005 19 H 4.967740 4.262042 2.440384 3.992012 2.821592 20 H 4.356779 4.116499 2.662059 4.764257 3.833711 21 C 3.483646 2.203866 3.480442 4.220408 2.966916 22 H 4.321027 2.567144 4.018371 4.393000 2.955575 23 H 3.900072 2.540639 4.273310 5.306948 4.090736 11 12 13 14 15 11 C 0.000000 12 C 1.486325 0.000000 13 O 2.396618 1.465752 0.000000 14 H 2.219883 3.347202 3.354132 0.000000 15 H 1.097949 2.224443 3.380523 2.737273 0.000000 16 O 2.502935 1.217997 2.281607 4.532176 2.889872 17 O 3.552627 3.441833 2.232138 2.919215 4.558929 18 C 3.239183 4.372265 4.622735 2.626209 3.636105 19 H 3.545162 4.827665 5.008916 2.259371 3.832548 20 H 4.301989 5.346340 5.550338 3.696585 4.671916 21 C 2.752807 3.946254 4.664418 3.087094 2.783767 22 H 2.664297 4.061431 4.891482 2.844050 2.346500 23 H 3.803396 4.914641 5.693524 4.161284 3.699537 16 17 18 19 20 16 O 0.000000 17 O 4.470770 0.000000 18 C 5.392339 4.471778 0.000000 19 H 5.928348 4.527469 1.120417 0.000000 20 H 6.305160 5.300815 1.128534 1.795262 0.000000 21 C 4.755013 5.169009 1.511382 2.185230 2.155729 22 H 4.877078 5.373765 2.134120 2.263920 2.916983 23 H 5.592442 6.227122 2.162929 2.833955 2.254191 21 22 23 21 C 0.000000 22 H 1.119664 0.000000 23 H 1.126920 1.792853 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827335 -0.488480 1.517402 2 6 0 0.921346 0.912629 1.351376 3 6 0 1.376704 1.397679 0.127961 4 6 0 1.247639 -1.292063 0.462763 5 1 0 0.278686 -0.909800 2.372622 6 1 0 0.481846 1.589014 2.099330 7 1 0 1.307073 2.475336 -0.094311 8 1 0 1.008372 -2.367521 0.450132 9 6 0 -1.410881 -1.184704 -0.237980 10 6 0 -0.270112 -0.658983 -1.042146 11 6 0 -0.348018 0.743142 -1.061884 12 6 0 -1.518278 1.111386 -0.222809 13 8 0 -2.129359 -0.118054 0.290501 14 1 0 0.225291 -1.269559 -1.802312 15 1 0 -0.017605 1.456794 -1.828056 16 8 0 -2.068776 2.153447 0.084725 17 8 0 -1.823368 -2.309749 -0.001530 18 6 0 2.386947 -0.849187 -0.371402 19 1 0 2.423825 -1.452563 -1.314753 20 1 0 3.333142 -1.096611 0.191702 21 6 0 2.373846 0.633303 -0.665221 22 1 0 2.221089 0.756324 -1.767573 23 1 0 3.391133 1.065101 -0.444706 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2399198 0.8564119 0.6507344 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 467.7642728958 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.011524 -0.001167 0.017386 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.475584063855E-01 A.U. after 15 cycles NFock= 14 Conv=0.87D-08 -V/T= 0.9990 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009813637 -0.000355650 -0.003535504 2 6 0.009947090 0.000036869 0.003107381 3 6 -0.015397566 0.004935223 -0.001496658 4 6 -0.016108707 0.000054808 0.000974709 5 1 0.000166706 0.000101079 -0.000565397 6 1 0.000227414 0.000000292 0.000504341 7 1 0.000314988 -0.000699216 0.000331991 8 1 -0.000198175 -0.000339458 0.000060099 9 6 0.005568320 0.005564933 -0.003306681 10 6 0.008491794 -0.005123547 -0.010468042 11 6 -0.000892206 -0.009746261 0.013194958 12 6 -0.010781928 -0.011849807 0.021801223 13 8 0.007419007 0.008172247 -0.035909162 14 1 -0.003104768 0.001276509 0.001452471 15 1 -0.001265024 0.003183780 0.005678809 16 8 -0.000598346 0.000394331 0.007212683 17 8 -0.001608301 -0.000249862 0.002960252 18 6 -0.000108554 0.005445028 0.007061051 19 1 0.002459941 -0.000006636 -0.001347829 20 1 -0.000143050 -0.000142433 0.000989215 21 6 0.005495843 0.002669103 -0.002909282 22 1 0.001258799 -0.003134620 -0.005524223 23 1 -0.000956915 -0.000186711 -0.000266406 ------------------------------------------------------------------- Cartesian Forces: Max 0.035909162 RMS 0.007357969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034505577 RMS 0.004717898 Search for a saddle point. Step number 12 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11517 -0.00679 0.00611 0.00724 0.01125 Eigenvalues --- 0.01229 0.01283 0.01873 0.02196 0.02270 Eigenvalues --- 0.02533 0.02745 0.02809 0.03232 0.03356 Eigenvalues --- 0.04362 0.04616 0.04820 0.05167 0.05526 Eigenvalues --- 0.05636 0.06033 0.06259 0.07427 0.07809 Eigenvalues --- 0.09160 0.09481 0.10263 0.11175 0.11973 Eigenvalues --- 0.13090 0.13707 0.14547 0.15250 0.17085 Eigenvalues --- 0.17302 0.18929 0.22001 0.25674 0.27238 Eigenvalues --- 0.27535 0.30954 0.32351 0.37247 0.38231 Eigenvalues --- 0.39350 0.39837 0.40006 0.40135 0.40828 Eigenvalues --- 0.41134 0.41728 0.42767 0.43234 0.48054 Eigenvalues --- 0.64621 0.78828 0.79358 0.94852 0.98751 Eigenvalues --- 1.14869 1.45373 1.46309 Eigenvectors required to have negative eigenvalues: D32 D28 D40 D26 D39 1 0.24495 0.24389 -0.23213 0.20917 -0.20638 D13 D10 D33 D6 D35 1 0.20573 -0.20468 -0.20398 0.19542 -0.19341 RFO step: Lambda0=2.020532911D-03 Lambda=-1.02372146D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.772 Iteration 1 RMS(Cart)= 0.05385908 RMS(Int)= 0.00273741 Iteration 2 RMS(Cart)= 0.00405311 RMS(Int)= 0.00055817 Iteration 3 RMS(Cart)= 0.00001246 RMS(Int)= 0.00055811 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67215 -0.00536 0.00000 -0.02112 -0.02089 2.65126 R2 2.62846 -0.00872 0.00000 0.00460 0.00469 2.63315 R3 2.07864 -0.00043 0.00000 -0.00002 -0.00002 2.07862 R4 2.63165 -0.00987 0.00000 0.00223 0.00236 2.63401 R5 2.07878 -0.00045 0.00000 0.00059 0.00059 2.07937 R6 2.08350 -0.00024 0.00000 0.00076 0.00076 2.08426 R7 2.80782 0.00179 0.00000 0.00514 0.00509 2.81290 R8 2.08215 0.00012 0.00000 0.00104 0.00104 2.08319 R9 2.79653 0.00522 0.00000 0.00421 0.00408 2.80061 R10 2.81843 -0.00450 0.00000 -0.02341 -0.02325 2.79518 R11 2.62750 0.00613 0.00000 0.07198 0.07186 2.69936 R12 2.30808 0.00309 0.00000 -0.00224 -0.00224 2.30584 R13 2.65398 -0.01243 0.00000 0.00739 0.00748 2.66146 R14 2.06671 -0.00042 0.00000 -0.00035 -0.00001 2.06670 R15 2.80875 0.00156 0.00000 0.02105 0.02100 2.82974 R16 2.07482 -0.00172 0.00000 0.00237 0.00187 2.07670 R17 2.76987 -0.03451 0.00000 -0.14981 -0.15005 2.61982 R18 2.30168 -0.00590 0.00000 0.00517 0.00517 2.30685 R19 4.26959 0.00466 0.00000 -0.01944 -0.01929 4.25030 R20 4.43424 0.00251 0.00000 -0.19112 -0.19132 4.24292 R21 2.11728 0.00284 0.00000 0.00109 0.00085 2.11813 R22 2.13262 0.00018 0.00000 -0.00135 -0.00135 2.13127 R23 2.85610 0.00821 0.00000 0.01006 0.01011 2.86621 R24 2.11586 0.00476 0.00000 0.00766 0.00801 2.12387 R25 2.12957 0.00005 0.00000 -0.00520 -0.00520 2.12438 A1 2.05255 0.00274 0.00000 -0.00382 -0.00398 2.04857 A2 2.09899 -0.00182 0.00000 0.00192 0.00206 2.10105 A3 2.11642 -0.00090 0.00000 0.00225 0.00234 2.11876 A4 2.06009 0.00281 0.00000 0.00046 0.00039 2.06048 A5 2.09769 -0.00176 0.00000 0.00139 0.00148 2.09917 A6 2.11041 -0.00109 0.00000 -0.00354 -0.00356 2.10685 A7 2.09081 0.00016 0.00000 -0.00759 -0.00751 2.08330 A8 2.10508 0.00082 0.00000 0.01810 0.01758 2.12267 A9 2.02372 -0.00040 0.00000 -0.00506 -0.00473 2.01899 A10 2.10248 0.00048 0.00000 -0.00536 -0.00507 2.09741 A11 2.07960 -0.00041 0.00000 -0.00253 -0.00350 2.07610 A12 2.04073 0.00041 0.00000 0.00310 0.00364 2.04437 A13 1.90685 -0.00009 0.00000 -0.01537 -0.01573 1.89112 A14 2.32867 0.00033 0.00000 0.03213 0.03214 2.36082 A15 2.04715 -0.00021 0.00000 -0.01592 -0.01591 2.03124 A16 1.89343 -0.00663 0.00000 -0.01578 -0.01572 1.87771 A17 2.12287 0.00280 0.00000 0.05115 0.05137 2.17424 A18 2.18063 0.00457 0.00000 -0.04366 -0.04392 2.13671 A19 1.85781 0.00363 0.00000 -0.00007 -0.00043 1.85739 A20 2.26795 -0.00301 0.00000 -0.02458 -0.02546 2.24248 A21 2.05991 0.00010 0.00000 -0.00213 -0.00311 2.05680 A22 1.89456 0.00194 0.00000 0.01583 0.01520 1.90976 A23 2.36081 0.00381 0.00000 -0.01148 -0.01123 2.34959 A24 2.02725 -0.00573 0.00000 -0.00382 -0.00358 2.02367 A25 1.87018 0.00120 0.00000 0.01838 0.01744 1.88761 A26 1.91348 0.00816 0.00000 0.04742 0.04685 1.96032 A27 1.64596 0.00761 0.00000 -0.01584 -0.01607 1.62988 A28 1.91641 0.00377 0.00000 -0.01934 -0.01935 1.89706 A29 1.87404 -0.00154 0.00000 0.00059 0.00089 1.87493 A30 1.97845 -0.00264 0.00000 -0.00977 -0.01044 1.96801 A31 1.84881 -0.00045 0.00000 0.00125 0.00119 1.85000 A32 1.94425 -0.00140 0.00000 0.00712 0.00725 1.95151 A33 1.89581 0.00236 0.00000 0.02137 0.02126 1.91707 A34 1.67704 0.01170 0.00000 -0.02946 -0.03096 1.64608 A35 1.98958 -0.00218 0.00000 -0.01396 -0.01550 1.97408 A36 1.95788 0.00215 0.00000 -0.04108 -0.04091 1.91697 A37 1.87993 -0.00231 0.00000 0.01499 0.01583 1.89576 A38 1.87586 0.00051 0.00000 0.00698 0.00709 1.88295 A39 1.90707 0.00206 0.00000 0.01718 0.01721 1.92428 A40 1.84805 -0.00005 0.00000 0.01959 0.01883 1.86687 A41 1.76027 0.01386 0.00000 0.07280 0.07476 1.83503 D1 0.04366 0.00029 0.00000 0.02253 0.02268 0.06634 D2 3.00177 -0.00006 0.00000 0.01188 0.01232 3.01409 D3 -2.91373 0.00026 0.00000 0.02018 0.01991 -2.89382 D4 0.04439 -0.00010 0.00000 0.00953 0.00956 0.05394 D5 -2.92095 0.00099 0.00000 -0.00922 -0.00974 -2.93068 D6 0.59803 -0.00056 0.00000 0.00450 0.00391 0.60195 D7 0.03450 0.00093 0.00000 -0.00689 -0.00698 0.02752 D8 -2.72971 -0.00063 0.00000 0.00683 0.00667 -2.72304 D9 2.96760 -0.00134 0.00000 -0.00557 -0.00507 2.96253 D10 -0.56453 0.00028 0.00000 0.00931 0.00995 -0.55459 D11 0.01089 -0.00092 0.00000 0.00462 0.00478 0.01566 D12 2.76193 0.00071 0.00000 0.01949 0.01980 2.78173 D13 0.42390 -0.00231 0.00000 -0.07341 -0.07391 0.34999 D14 2.56096 -0.00160 0.00000 -0.10708 -0.10633 2.45464 D15 -1.69529 -0.00187 0.00000 -0.09696 -0.09701 -1.79230 D16 -3.09392 -0.00064 0.00000 -0.05987 -0.06024 3.12903 D17 -0.95686 0.00007 0.00000 -0.09355 -0.09266 -1.04951 D18 1.07008 -0.00020 0.00000 -0.08343 -0.08335 0.98673 D19 -2.88339 0.00261 0.00000 -0.05365 -0.05385 -2.93725 D20 1.39742 0.00204 0.00000 -0.04557 -0.04597 1.35145 D21 -0.69648 0.00175 0.00000 -0.06669 -0.06670 -0.76318 D22 0.62244 0.00109 0.00000 -0.03865 -0.03881 0.58363 D23 -1.37993 0.00052 0.00000 -0.03057 -0.03093 -1.41086 D24 2.80936 0.00023 0.00000 -0.05169 -0.05166 2.75770 D25 -0.05953 0.00084 0.00000 0.03318 0.03196 -0.02757 D26 -2.78628 -0.00173 0.00000 0.06527 0.06457 -2.72170 D27 3.04569 0.00184 0.00000 0.06241 0.06208 3.10777 D28 0.31894 -0.00073 0.00000 0.09449 0.09469 0.41363 D29 0.05671 -0.00057 0.00000 -0.05796 -0.05835 -0.00165 D30 -3.05516 -0.00141 0.00000 -0.08299 -0.08316 -3.13832 D31 0.03548 -0.00026 0.00000 0.00906 0.00789 0.04337 D32 -2.62430 -0.00240 0.00000 0.06976 0.06864 -2.55566 D33 2.74514 0.00176 0.00000 0.00406 0.00411 2.74925 D34 0.08536 -0.00038 0.00000 0.06476 0.06486 0.15022 D35 -2.12664 -0.00385 0.00000 0.02621 0.02661 -2.10004 D36 1.50006 -0.00408 0.00000 0.05132 0.05202 1.55208 D37 -0.00165 -0.00014 0.00000 -0.04393 -0.04436 -0.04601 D38 -3.10449 -0.00051 0.00000 -0.06233 -0.06207 3.11663 D39 2.72574 0.00052 0.00000 -0.10351 -0.10489 2.62085 D40 -0.37709 0.00016 0.00000 -0.12191 -0.12261 -0.49970 D41 -1.02091 0.00326 0.00000 0.03031 0.03053 -0.99038 D42 2.64828 0.00028 0.00000 0.09730 0.09748 2.74576 D43 -0.03504 0.00054 0.00000 0.06402 0.06385 0.02881 D44 3.07617 0.00103 0.00000 0.07814 0.07758 -3.12944 D45 0.01650 0.00195 0.00000 -0.13687 -0.13724 -0.12074 D46 -0.72730 -0.00425 0.00000 -0.06677 -0.06877 -0.79607 D47 0.81864 0.00414 0.00000 0.04881 0.04736 0.86601 D48 2.83706 0.00395 0.00000 0.04071 0.03968 2.87674 D49 -1.38775 0.00577 0.00000 0.07083 0.06998 -1.31777 D50 0.18225 0.00044 0.00000 0.09396 0.09361 0.27586 D51 -1.99915 -0.00123 0.00000 0.15163 0.15113 -1.84803 D52 2.28633 -0.00248 0.00000 0.11628 0.11590 2.40223 D53 2.35414 0.00233 0.00000 0.06627 0.06565 2.41979 D54 0.17274 0.00067 0.00000 0.12393 0.12317 0.29591 D55 -1.82497 -0.00059 0.00000 0.08859 0.08794 -1.73703 D56 -1.89921 0.00242 0.00000 0.08475 0.08459 -1.81462 D57 2.20257 0.00075 0.00000 0.14241 0.14211 2.34468 D58 0.20487 -0.00051 0.00000 0.10706 0.10688 0.31175 D59 -0.35990 -0.00682 0.00000 0.06436 0.06458 -0.29532 D60 1.84042 -0.00775 0.00000 0.02341 0.02314 1.86356 D61 -2.40599 -0.00515 0.00000 0.05624 0.05637 -2.34962 Item Value Threshold Converged? Maximum Force 0.034506 0.000450 NO RMS Force 0.004718 0.000300 NO Maximum Displacement 0.250411 0.001800 NO RMS Displacement 0.054647 0.001200 NO Predicted change in Energy=-5.804746D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426960 0.962037 0.625683 2 6 0 -1.379541 1.074636 -0.771974 3 6 0 -0.158017 1.393154 -1.362964 4 6 0 -0.262766 1.257323 1.332106 5 1 0 -2.291678 0.492082 1.116916 6 1 0 -2.229864 0.739463 -1.384666 7 1 0 -0.052053 1.320976 -2.458431 8 1 0 -0.181893 0.997409 2.400347 9 6 0 0.194881 -1.482035 1.198980 10 6 0 0.995597 -0.394206 0.596188 11 6 0 0.846416 -0.480397 -0.801616 12 6 0 -0.110810 -1.603320 -1.056715 13 8 0 -0.461298 -2.192957 0.148048 14 1 0 1.869584 0.066339 1.065355 15 1 0 1.581725 -0.245031 -1.583661 16 8 0 -0.607820 -2.095857 -2.057006 17 8 0 -0.008712 -1.882032 2.333633 18 6 0 0.631506 2.325672 0.826843 19 1 0 1.601693 2.276353 1.385993 20 1 0 0.164518 3.314895 1.101313 21 6 0 0.841494 2.254221 -0.673583 22 1 0 1.877316 1.859315 -0.858721 23 1 0 0.798096 3.284136 -1.122084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402987 0.000000 3 C 2.398082 1.393860 0.000000 4 C 1.393404 2.389083 2.700523 0.000000 5 H 1.099957 2.176986 3.393265 2.179079 0.000000 6 H 2.176166 1.100355 2.172633 3.393892 2.514544 7 H 3.395728 2.160334 1.102945 3.796923 4.299546 8 H 2.168150 3.391747 3.784136 1.102376 2.520663 9 C 2.988733 3.591662 3.867144 2.780512 3.175980 10 C 2.776517 3.109767 2.892016 2.202862 3.444248 11 C 3.047300 2.715491 2.198679 2.966939 3.804486 12 C 3.338229 2.976946 3.012453 3.729992 3.724455 13 O 3.333860 3.516643 3.903246 3.653196 3.390933 14 H 3.444240 3.866427 3.430500 2.456932 4.183302 15 H 3.923060 3.342073 2.399804 3.763099 4.779090 16 O 4.149521 3.506976 3.585696 4.780058 4.427932 17 O 3.607942 4.501761 4.941048 3.305019 3.511232 18 C 2.477347 2.857555 2.507626 1.482020 3.462832 19 H 3.387954 3.871525 3.381328 2.125449 4.291197 20 H 2.880098 3.303344 3.141620 2.114105 3.741847 21 C 2.916114 2.516764 1.488525 2.497196 4.015943 22 H 3.731864 3.351174 2.148056 3.121230 4.811755 23 H 3.660288 3.121950 2.132601 3.355063 4.728149 6 7 8 9 10 6 H 0.000000 7 H 2.496796 0.000000 8 H 4.311269 4.871270 0.000000 9 C 4.182065 4.614596 2.780806 0.000000 10 C 3.951276 3.656518 2.564773 1.479146 0.000000 11 C 3.360283 2.607150 3.673403 2.330270 1.408382 12 C 3.175936 3.243419 4.326675 2.279543 2.327699 13 O 3.751816 4.394194 3.915271 1.428439 2.357727 14 H 4.822983 4.205219 2.618712 2.284720 1.093651 15 H 3.941704 2.426280 4.530598 3.346132 2.262198 16 O 3.334982 3.484934 5.442214 3.409186 3.536382 17 O 5.062756 5.764114 2.885415 1.220199 2.498194 18 C 3.948958 3.502812 2.214005 3.850683 2.753816 19 H 4.971862 4.292693 2.417807 4.017409 2.850093 20 H 4.306507 4.085877 2.679223 4.798020 3.834485 21 C 3.497624 2.203419 3.475046 4.228973 2.941128 22 H 4.289477 2.563464 3.950285 4.269583 2.823570 23 H 3.963944 2.522414 4.312426 5.335503 4.064685 11 12 13 14 15 11 C 0.000000 12 C 1.497435 0.000000 13 O 2.354748 1.386351 0.000000 14 H 2.198038 3.348567 3.373260 0.000000 15 H 1.098941 2.233225 3.311672 2.682740 0.000000 16 O 2.510082 1.220734 2.212049 4.534507 2.905807 17 O 3.539153 3.403317 2.253506 2.988757 4.533701 18 C 3.251475 4.419932 4.698190 2.587337 3.649926 19 H 3.599409 4.894012 5.075743 2.249164 3.895718 20 H 4.300042 5.377892 5.624659 3.669013 4.678742 21 C 2.737619 3.991779 4.706351 2.977869 2.760878 22 H 2.557395 3.997710 4.785771 2.629998 2.245258 23 H 3.778458 4.971680 5.761758 4.035739 3.644468 16 17 18 19 20 16 O 0.000000 17 O 4.436480 0.000000 18 C 5.422400 4.514983 0.000000 19 H 5.987688 4.558902 1.120867 0.000000 20 H 6.312504 5.343844 1.127818 1.795852 0.000000 21 C 4.789316 5.184090 1.516732 2.195505 2.175679 22 H 4.822361 5.267438 2.147244 2.299702 2.982302 23 H 5.638705 6.267552 2.178238 2.819901 2.312111 21 22 23 21 C 0.000000 22 H 1.123902 0.000000 23 H 1.124171 1.806708 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850341 -0.433279 1.532203 2 6 0 0.984141 0.949094 1.333415 3 6 0 1.428570 1.392489 0.088936 4 6 0 1.250146 -1.271594 0.493474 5 1 0 0.291568 -0.819381 2.397422 6 1 0 0.574399 1.657522 2.068957 7 1 0 1.380573 2.467999 -0.150772 8 1 0 0.986415 -2.341791 0.512428 9 6 0 -1.429017 -1.191458 -0.246060 10 6 0 -0.260355 -0.687425 -0.999755 11 6 0 -0.343718 0.718279 -1.024000 12 6 0 -1.552219 1.084595 -0.219234 13 8 0 -2.188182 -0.070373 0.209214 14 1 0 0.278224 -1.256170 -1.762994 15 1 0 -0.027562 1.408507 -1.818544 16 8 0 -2.079027 2.136584 0.106323 17 8 0 -1.860956 -2.294148 0.047857 18 6 0 2.407442 -0.875381 -0.343226 19 1 0 2.447043 -1.544473 -1.241608 20 1 0 3.342455 -1.093750 0.248415 21 6 0 2.375361 0.590085 -0.732915 22 1 0 2.086640 0.652644 -1.817296 23 1 0 3.401406 1.039968 -0.640196 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2556524 0.8388282 0.6426085 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 467.3106616847 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010238 -0.002731 0.002872 Ang= 1.26 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) = -0.481654291667E-01 A.U. after 15 cycles NFock= 14 Conv=0.57D-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 0.007648370 -0.000169707 0.003204352 2 6 0.008822831 -0.000700890 -0.003427220 3 6 -0.011766725 0.001894543 -0.002736410 4 6 -0.015024992 -0.002056723 0.003300540 5 1 0.000092976 0.000549720 0.000076151 6 1 0.000050650 0.000315677 -0.000013182 7 1 0.000586087 -0.000902714 0.000390529 8 1 -0.000215743 0.000506890 0.000050780 9 6 -0.004771425 -0.004453758 -0.003041885 10 6 0.007587336 0.000000988 -0.016073305 11 6 0.001433358 -0.006689077 0.002545968 12 6 0.003598723 0.008033142 -0.010090790 13 8 -0.000056653 -0.001461898 0.025029307 14 1 -0.003209225 -0.001743928 0.005404498 15 1 -0.002546113 0.003140816 0.004733374 16 8 -0.000063981 0.000157555 -0.004669631 17 8 -0.000486412 -0.000243506 -0.003999972 18 6 0.000908719 0.003674094 0.004847282 19 1 0.003335402 0.001371706 -0.002863916 20 1 0.000076484 -0.000160097 -0.001045008 21 6 0.004090245 -0.002222494 0.000921008 22 1 0.000769622 0.001237277 -0.003390090 23 1 -0.000859532 -0.000077616 0.000847620 ------------------------------------------------------------------- Cartesian Forces: Max 0.025029307 RMS 0.005380406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016102916 RMS 0.002692217 Search for a saddle point. Step number 13 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11194 -0.00385 0.00573 0.00822 0.01136 Eigenvalues --- 0.01230 0.01301 0.01901 0.02189 0.02317 Eigenvalues --- 0.02533 0.02749 0.02826 0.03233 0.03382 Eigenvalues --- 0.04361 0.04617 0.04817 0.05224 0.05525 Eigenvalues --- 0.05704 0.06015 0.06277 0.07616 0.07809 Eigenvalues --- 0.09096 0.09461 0.10247 0.11181 0.11937 Eigenvalues --- 0.12925 0.13573 0.14550 0.15214 0.17046 Eigenvalues --- 0.17608 0.19404 0.21945 0.25825 0.27627 Eigenvalues --- 0.28961 0.31051 0.32310 0.37072 0.38307 Eigenvalues --- 0.39537 0.39834 0.39994 0.40133 0.40826 Eigenvalues --- 0.41124 0.41880 0.42720 0.43299 0.48065 Eigenvalues --- 0.64625 0.78562 0.79279 0.94344 0.98729 Eigenvalues --- 1.14428 1.45549 1.46312 Eigenvectors required to have negative eigenvalues: D28 D32 D40 D13 D10 1 0.23939 0.23592 -0.22113 0.21684 -0.20955 D26 A41 D33 D35 D39 1 0.20748 -0.19944 -0.19891 -0.19726 -0.19623 RFO step: Lambda0=1.061090925D-03 Lambda=-4.41646012D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09505630 RMS(Int)= 0.00592785 Iteration 2 RMS(Cart)= 0.01532023 RMS(Int)= 0.00089036 Iteration 3 RMS(Cart)= 0.00015360 RMS(Int)= 0.00088809 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00088809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65126 0.00297 0.00000 -0.00216 -0.00163 2.64963 R2 2.63315 -0.00746 0.00000 -0.00140 -0.00114 2.63201 R3 2.07862 -0.00027 0.00000 0.00052 0.00052 2.07913 R4 2.63401 -0.00711 0.00000 -0.00040 -0.00016 2.63385 R5 2.07937 -0.00013 0.00000 -0.00004 -0.00004 2.07933 R6 2.08426 -0.00027 0.00000 -0.00047 -0.00047 2.08379 R7 2.81290 0.00305 0.00000 0.00177 0.00152 2.81442 R8 2.08319 -0.00009 0.00000 -0.00032 -0.00032 2.08287 R9 2.80061 0.00617 0.00000 0.00663 0.00645 2.80706 R10 2.79518 0.00281 0.00000 0.00788 0.00785 2.80303 R11 2.69936 -0.01101 0.00000 -0.01078 -0.01051 2.68885 R12 2.30584 -0.00356 0.00000 -0.00005 -0.00005 2.30579 R13 2.66146 -0.00585 0.00000 0.00041 -0.00055 2.66090 R14 2.06670 0.00012 0.00000 -0.00019 -0.00002 2.06668 R15 2.82974 -0.00215 0.00000 -0.00620 -0.00635 2.82340 R16 2.07670 -0.00378 0.00000 -0.00294 -0.00392 2.07278 R17 2.61982 0.01610 0.00000 0.02992 0.03012 2.64994 R18 2.30685 0.00379 0.00000 -0.00047 -0.00047 2.30638 R19 4.25030 0.00329 0.00000 -0.04784 -0.04821 4.20209 R20 4.24292 -0.00025 0.00000 0.08274 0.08312 4.32604 R21 2.11813 0.00167 0.00000 0.00058 0.00013 2.11827 R22 2.13127 -0.00043 0.00000 -0.00095 -0.00095 2.13031 R23 2.86621 0.00334 0.00000 0.00235 0.00259 2.86880 R24 2.12387 0.00117 0.00000 -0.00678 -0.00578 2.11809 R25 2.12438 -0.00038 0.00000 0.00314 0.00314 2.12751 A1 2.04857 0.00154 0.00000 0.00734 0.00688 2.05545 A2 2.10105 -0.00051 0.00000 -0.00121 -0.00090 2.10015 A3 2.11876 -0.00096 0.00000 -0.00550 -0.00527 2.11349 A4 2.06048 0.00291 0.00000 0.00064 0.00019 2.06066 A5 2.09917 -0.00126 0.00000 0.00042 0.00072 2.09989 A6 2.10685 -0.00144 0.00000 0.00104 0.00121 2.10806 A7 2.08330 0.00074 0.00000 0.00551 0.00599 2.08929 A8 2.12267 -0.00108 0.00000 -0.01656 -0.01808 2.10459 A9 2.01899 0.00065 0.00000 0.00467 0.00551 2.02450 A10 2.09741 0.00148 0.00000 -0.00083 -0.00021 2.09720 A11 2.07610 -0.00172 0.00000 0.01048 0.00893 2.08503 A12 2.04437 0.00064 0.00000 -0.00792 -0.00702 2.03735 A13 1.89112 0.00243 0.00000 0.00534 0.00478 1.89590 A14 2.36082 0.00098 0.00000 -0.00532 -0.00510 2.35572 A15 2.03124 -0.00340 0.00000 -0.00011 0.00011 2.03135 A16 1.87771 0.00141 0.00000 -0.00147 -0.00129 1.87641 A17 2.17424 -0.00416 0.00000 -0.03364 -0.03263 2.14161 A18 2.13671 0.00358 0.00000 0.03526 0.03422 2.17093 A19 1.85739 0.00085 0.00000 0.00461 0.00462 1.86201 A20 2.24248 -0.00134 0.00000 -0.00235 -0.00461 2.23788 A21 2.05680 0.00119 0.00000 0.01182 0.01363 2.07043 A22 1.90976 -0.00240 0.00000 -0.00235 -0.00305 1.90670 A23 2.34959 -0.00195 0.00000 -0.00161 -0.00127 2.34832 A24 2.02367 0.00435 0.00000 0.00380 0.00413 2.02780 A25 1.88761 -0.00228 0.00000 -0.00447 -0.00494 1.88268 A26 1.96032 0.00212 0.00000 -0.05263 -0.05398 1.90634 A27 1.62988 0.00200 0.00000 0.07922 0.07633 1.70621 A28 1.89706 0.00218 0.00000 0.01118 0.01155 1.90861 A29 1.87493 -0.00122 0.00000 0.00071 0.00144 1.87637 A30 1.96801 0.00050 0.00000 0.01118 0.00873 1.97673 A31 1.85000 0.00124 0.00000 0.00163 0.00122 1.85122 A32 1.95151 -0.00220 0.00000 -0.01366 -0.01242 1.93909 A33 1.91707 -0.00040 0.00000 -0.01099 -0.01053 1.90654 A34 1.64608 0.00199 0.00000 0.05799 0.05526 1.70134 A35 1.97408 -0.00063 0.00000 0.01219 0.00886 1.98294 A36 1.91697 0.00098 0.00000 0.01074 0.01085 1.92783 A37 1.89576 -0.00028 0.00000 -0.01656 -0.01544 1.88032 A38 1.88295 0.00109 0.00000 0.01261 0.01469 1.89764 A39 1.92428 -0.00056 0.00000 -0.01482 -0.01425 1.91003 A40 1.86687 -0.00059 0.00000 -0.00474 -0.00572 1.86115 A41 1.83503 0.00322 0.00000 -0.06668 -0.06469 1.77035 D1 0.06634 -0.00071 0.00000 -0.03265 -0.03253 0.03380 D2 3.01409 0.00033 0.00000 -0.02044 -0.01987 2.99422 D3 -2.89382 -0.00107 0.00000 -0.03592 -0.03633 -2.93014 D4 0.05394 -0.00003 0.00000 -0.02372 -0.02367 0.03028 D5 -2.93068 0.00015 0.00000 0.00241 0.00177 -2.92891 D6 0.60195 -0.00112 0.00000 -0.00081 -0.00160 0.60034 D7 0.02752 0.00057 0.00000 0.00621 0.00609 0.03361 D8 -2.72304 -0.00071 0.00000 0.00299 0.00272 -2.72033 D9 2.96253 0.00029 0.00000 -0.00800 -0.00730 2.95523 D10 -0.55459 0.00140 0.00000 -0.02670 -0.02578 -0.58037 D11 0.01566 -0.00077 0.00000 -0.02018 -0.01996 -0.00430 D12 2.78173 0.00033 0.00000 -0.03888 -0.03845 2.74328 D13 0.34999 -0.00164 0.00000 0.11953 0.11899 0.46899 D14 2.45464 0.00002 0.00000 0.15143 0.15208 2.60672 D15 -1.79230 -0.00030 0.00000 0.14225 0.14234 -1.64996 D16 3.12903 -0.00054 0.00000 0.10186 0.10150 -3.05266 D17 -1.04951 0.00112 0.00000 0.13376 0.13459 -0.91492 D18 0.98673 0.00080 0.00000 0.12458 0.12485 1.11158 D19 -2.93725 0.00307 0.00000 0.10051 0.10039 -2.83686 D20 1.35145 0.00118 0.00000 0.09269 0.09239 1.44384 D21 -0.76318 0.00220 0.00000 0.09900 0.09915 -0.66403 D22 0.58363 0.00163 0.00000 0.09598 0.09577 0.67940 D23 -1.41086 -0.00027 0.00000 0.08816 0.08777 -1.32309 D24 2.75770 0.00075 0.00000 0.09447 0.09453 2.85223 D25 -0.02757 0.00003 0.00000 -0.01588 -0.01591 -0.04348 D26 -2.72170 -0.00303 0.00000 -0.02726 -0.02716 -2.74887 D27 3.10777 0.00110 0.00000 -0.03382 -0.03387 3.07389 D28 0.41363 -0.00196 0.00000 -0.04519 -0.04513 0.36851 D29 -0.00165 -0.00009 0.00000 0.04389 0.04380 0.04216 D30 -3.13832 -0.00094 0.00000 0.05800 0.05802 -3.08031 D31 0.04337 0.00006 0.00000 -0.01593 -0.01637 0.02700 D32 -2.55566 -0.00184 0.00000 -0.04779 -0.04881 -2.60447 D33 2.74925 0.00063 0.00000 -0.02612 -0.02603 2.72322 D34 0.15022 -0.00126 0.00000 -0.05798 -0.05847 0.09175 D35 -2.10004 0.00139 0.00000 -0.12355 -0.12518 -2.22521 D36 1.55208 -0.00116 0.00000 -0.12402 -0.12563 1.42645 D37 -0.04601 -0.00001 0.00000 0.04409 0.04431 -0.00170 D38 3.11663 -0.00017 0.00000 0.05416 0.05440 -3.11216 D39 2.62085 0.00073 0.00000 0.06708 0.06674 2.68759 D40 -0.49970 0.00058 0.00000 0.07716 0.07683 -0.42287 D41 -0.99038 0.00098 0.00000 -0.11739 -0.11729 -1.10767 D42 2.74576 -0.00089 0.00000 -0.14983 -0.14986 2.59590 D43 0.02881 0.00004 0.00000 -0.05418 -0.05427 -0.02546 D44 -3.12944 0.00010 0.00000 -0.06221 -0.06233 3.09141 D45 -0.12074 0.00469 0.00000 0.21388 0.21320 0.09246 D46 -0.79607 0.00028 0.00000 0.19862 0.19563 -0.60044 D47 0.86601 0.00253 0.00000 -0.11958 -0.12087 0.74513 D48 2.87674 0.00278 0.00000 -0.11261 -0.11299 2.76375 D49 -1.31777 0.00184 0.00000 -0.13254 -0.13175 -1.44952 D50 0.27586 -0.00051 0.00000 -0.14499 -0.14509 0.13076 D51 -1.84803 -0.00211 0.00000 -0.17522 -0.17552 -2.02355 D52 2.40223 -0.00172 0.00000 -0.16870 -0.16920 2.23303 D53 2.41979 0.00106 0.00000 -0.13226 -0.13284 2.28695 D54 0.29591 -0.00053 0.00000 -0.16250 -0.16326 0.13264 D55 -1.73703 -0.00015 0.00000 -0.15598 -0.15694 -1.89397 D56 -1.81462 0.00098 0.00000 -0.14564 -0.14532 -1.95994 D57 2.34468 -0.00061 0.00000 -0.17587 -0.17575 2.16893 D58 0.31175 -0.00023 0.00000 -0.16935 -0.16943 0.14232 D59 -0.29532 -0.00153 0.00000 -0.13513 -0.13445 -0.42977 D60 1.86356 -0.00099 0.00000 -0.10515 -0.10640 1.75716 D61 -2.34962 -0.00139 0.00000 -0.11848 -0.11857 -2.46819 Item Value Threshold Converged? Maximum Force 0.016103 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.385583 0.001800 NO RMS Displacement 0.091214 0.001200 NO Predicted change in Energy=-3.124969D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.397217 0.949733 0.652171 2 6 0 -1.363570 1.006805 -0.748389 3 6 0 -0.155703 1.333025 -1.362594 4 6 0 -0.229066 1.263654 1.342656 5 1 0 -2.261802 0.507851 1.169607 6 1 0 -2.214043 0.636008 -1.339949 7 1 0 -0.048037 1.214920 -2.453647 8 1 0 -0.145471 1.041907 2.419087 9 6 0 0.096008 -1.470426 1.183057 10 6 0 0.976418 -0.406252 0.642136 11 6 0 0.890776 -0.458775 -0.762366 12 6 0 -0.082736 -1.542997 -1.092524 13 8 0 -0.556730 -2.116340 0.096179 14 1 0 1.833848 -0.011305 1.194300 15 1 0 1.661661 -0.202363 -1.499322 16 8 0 -0.506899 -2.026070 -2.129977 17 8 0 -0.154999 -1.898109 2.297912 18 6 0 0.681377 2.305658 0.802441 19 1 0 1.688194 2.205718 1.284969 20 1 0 0.278898 3.308042 1.125046 21 6 0 0.795312 2.276008 -0.711093 22 1 0 1.851141 2.020882 -0.987553 23 1 0 0.594054 3.304604 -1.122165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402126 0.000000 3 C 2.397404 1.393775 0.000000 4 C 1.392800 2.392810 2.707133 0.000000 5 H 1.100230 2.175887 3.395380 2.175591 0.000000 6 H 2.175815 1.100335 2.173272 3.395651 2.513280 7 H 3.396574 2.163757 1.102696 3.800929 4.304494 8 H 2.167339 3.393804 3.792883 1.102209 2.515010 9 C 2.892875 3.463745 3.795133 2.757960 3.077828 10 C 2.733668 3.066894 2.885433 2.175434 3.405860 11 C 3.036399 2.688902 2.160078 2.941416 3.821731 12 C 3.314441 2.874100 2.889595 3.718710 3.751205 13 O 3.227437 3.334415 3.766558 3.617379 3.308458 14 H 3.414275 3.877379 3.507597 2.429639 4.128496 15 H 3.913180 3.343353 2.383049 3.714956 4.798035 16 O 4.169942 3.441076 3.463486 4.791520 4.515273 17 O 3.515931 4.379397 4.882573 3.303747 3.391214 18 C 2.486296 2.876439 2.516762 1.485433 3.468317 19 H 3.390825 3.858135 3.342325 2.136984 4.300992 20 H 2.931654 3.391629 3.205919 2.117758 3.781297 21 C 2.902530 2.504604 1.489329 2.508405 4.001170 22 H 3.793137 3.379337 2.154351 3.214115 4.884558 23 H 3.557927 3.041690 2.122986 3.304292 4.607598 6 7 8 9 10 6 H 0.000000 7 H 2.503407 0.000000 8 H 4.309768 4.876778 0.000000 9 C 4.017332 4.522991 2.810320 0.000000 10 C 3.897950 3.641645 2.552128 1.483302 0.000000 11 C 3.342462 2.557939 3.667083 2.332330 1.408090 12 C 3.058063 3.075705 4.360858 2.283744 2.328742 13 O 3.519172 4.225835 3.942025 1.422876 2.360723 14 H 4.819424 4.283997 2.554811 2.269195 1.093642 15 H 3.968545 2.417125 4.490865 3.354760 2.257647 16 O 3.259624 3.289276 5.498827 3.412980 3.536757 17 O 4.888296 5.681522 2.942527 1.220171 2.499467 18 C 3.970015 3.510535 2.212305 3.840096 2.732619 19 H 4.957988 4.239508 2.450104 4.007428 2.782490 20 H 4.408029 4.158736 2.643861 4.782318 3.809950 21 C 3.484434 2.207632 3.493724 4.255890 3.009742 22 H 4.309035 2.530984 4.068176 4.470042 3.051558 23 H 3.879980 2.559669 4.266985 5.325693 4.126671 11 12 13 14 15 11 C 0.000000 12 C 1.494077 0.000000 13 O 2.362181 1.402287 0.000000 14 H 2.217691 3.353943 3.369259 0.000000 15 H 1.096866 2.237343 3.336194 2.705874 0.000000 16 O 2.506047 1.220484 2.228543 4.537531 2.902806 17 O 3.539862 3.409748 2.248697 2.955249 4.538148 18 C 3.183482 4.357397 4.646051 2.617262 3.542491 19 H 3.453546 4.779281 5.013292 2.223651 3.681282 20 H 4.257420 5.346117 5.583973 3.666160 4.595898 21 C 2.736929 3.937164 4.666094 3.152916 2.741203 22 H 2.668653 4.056123 4.908048 2.981705 2.289242 23 H 3.792165 4.894707 5.674091 4.230644 3.685221 16 17 18 19 20 16 O 0.000000 17 O 4.443692 0.000000 18 C 5.364228 4.539561 0.000000 19 H 5.864156 4.611378 1.120938 0.000000 20 H 6.298047 5.354240 1.127313 1.796332 0.000000 21 C 4.713477 5.232633 1.518105 2.187794 2.168682 22 H 4.821132 5.493393 2.157203 2.285842 2.931178 23 H 5.535691 6.271062 2.170167 2.863387 2.269205 21 22 23 21 C 0.000000 22 H 1.120845 0.000000 23 H 1.125830 1.801758 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805345 -0.543920 1.489106 2 6 0 0.875925 0.851370 1.370181 3 6 0 1.350003 1.384324 0.172759 4 6 0 1.253229 -1.310149 0.415707 5 1 0 0.258611 -1.003235 2.326136 6 1 0 0.409267 1.497735 2.128588 7 1 0 1.253457 2.465698 -0.020235 8 1 0 1.035631 -2.389978 0.377172 9 6 0 -1.420357 -1.175241 -0.247676 10 6 0 -0.253828 -0.692918 -1.026623 11 6 0 -0.306421 0.714117 -1.040921 12 6 0 -1.497965 1.107113 -0.229723 13 8 0 -2.132732 -0.048061 0.248873 14 1 0 0.237921 -1.300412 -1.791598 15 1 0 0.046431 1.398505 -1.822089 16 8 0 -2.021429 2.169960 0.063406 17 8 0 -1.883072 -2.271393 0.022811 18 6 0 2.401375 -0.830547 -0.395621 19 1 0 2.420412 -1.378979 -1.373048 20 1 0 3.345493 -1.124700 0.145628 21 6 0 2.396367 0.672047 -0.612025 22 1 0 2.272624 0.877516 -1.706906 23 1 0 3.395981 1.096612 -0.315362 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2566083 0.8606973 0.6527954 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 468.8533098836 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999843 -0.016115 0.007278 0.001056 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) = -0.503559170940E-01 A.U. after 15 cycles NFock= 14 Conv=0.58D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987754 0.000122685 -0.002895216 2 6 0.002226488 -0.000154762 0.002698605 3 6 -0.004181750 0.000121298 -0.001561860 4 6 -0.005341994 -0.001418811 0.001879065 5 1 -0.000019078 0.000351085 -0.000029501 6 1 -0.000002941 0.000101401 0.000027589 7 1 0.000005973 0.000117520 0.000006839 8 1 -0.000457955 0.000601823 0.000387874 9 6 -0.002351892 -0.004458515 -0.005630670 10 6 0.004013643 0.000807214 -0.005503147 11 6 -0.001284770 -0.002303993 -0.001315540 12 6 0.001830677 0.001291076 -0.000242109 13 8 0.003301953 0.002158953 0.010714471 14 1 -0.001676775 -0.001640678 0.002100129 15 1 -0.000439790 0.001102893 0.003982748 16 8 -0.000643737 0.000357080 -0.001702107 17 8 -0.001225982 0.000240733 -0.001963180 18 6 -0.000358328 0.002596495 0.003720816 19 1 0.002120009 0.000529424 -0.001530924 20 1 -0.000166175 -0.000150727 -0.000178548 21 6 0.001851696 0.000307457 -0.000590225 22 1 0.001011049 -0.000580709 -0.002608541 23 1 -0.000198073 -0.000098944 0.000233431 ------------------------------------------------------------------- Cartesian Forces: Max 0.010714471 RMS 0.002419398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008977219 RMS 0.001544967 Search for a saddle point. Step number 14 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10480 0.00117 0.00156 0.00777 0.01145 Eigenvalues --- 0.01215 0.01323 0.01938 0.02166 0.02364 Eigenvalues --- 0.02534 0.02749 0.02833 0.03237 0.03436 Eigenvalues --- 0.04338 0.04619 0.04833 0.05245 0.05535 Eigenvalues --- 0.05730 0.06027 0.06253 0.07764 0.07874 Eigenvalues --- 0.09074 0.09487 0.10283 0.11292 0.12042 Eigenvalues --- 0.13185 0.13663 0.14546 0.15280 0.17152 Eigenvalues --- 0.17838 0.19684 0.22138 0.25991 0.27372 Eigenvalues --- 0.29750 0.31416 0.32442 0.37418 0.38286 Eigenvalues --- 0.39614 0.39839 0.40047 0.40138 0.40828 Eigenvalues --- 0.41138 0.41908 0.42812 0.43437 0.48075 Eigenvalues --- 0.64639 0.78964 0.79380 0.95585 0.98746 Eigenvalues --- 1.15346 1.45594 1.46321 Eigenvectors required to have negative eigenvalues: D28 D32 D40 D33 D13 1 0.23152 0.23074 -0.22257 -0.21472 0.21428 D10 D6 D26 D39 A41 1 -0.21184 0.20303 0.19925 -0.19734 -0.19549 RFO step: Lambda0=1.595957823D-04 Lambda=-3.47352041D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.04242091 RMS(Int)= 0.00499677 Iteration 2 RMS(Cart)= 0.00627831 RMS(Int)= 0.00051020 Iteration 3 RMS(Cart)= 0.00003697 RMS(Int)= 0.00050992 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00050992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64963 -0.00237 0.00000 -0.01882 -0.01879 2.63085 R2 2.63201 -0.00170 0.00000 0.00175 0.00176 2.63377 R3 2.07913 -0.00014 0.00000 0.00075 0.00075 2.07989 R4 2.63385 -0.00154 0.00000 0.00047 0.00049 2.63435 R5 2.07933 -0.00005 0.00000 0.00118 0.00118 2.08051 R6 2.08379 -0.00002 0.00000 0.00013 0.00013 2.08392 R7 2.81442 0.00173 0.00000 0.00272 0.00272 2.81715 R8 2.08287 0.00022 0.00000 0.00068 0.00068 2.08355 R9 2.80706 0.00315 0.00000 0.00618 0.00616 2.81322 R10 2.80303 0.00088 0.00000 0.01379 0.01384 2.81687 R11 2.68885 -0.00898 0.00000 -0.04772 -0.04792 2.64093 R12 2.30579 -0.00163 0.00000 0.00197 0.00197 2.30776 R13 2.66090 -0.00250 0.00000 0.00209 0.00329 2.66419 R14 2.06668 -0.00042 0.00000 -0.00368 -0.00314 2.06354 R15 2.82340 -0.00134 0.00000 -0.01362 -0.01353 2.80986 R16 2.07278 -0.00244 0.00000 -0.00272 -0.00213 2.07065 R17 2.64994 0.00295 0.00000 0.00788 0.00770 2.65764 R18 2.30638 0.00153 0.00000 0.00042 0.00042 2.30680 R19 4.20209 0.00223 0.00000 -0.00859 -0.00868 4.19341 R20 4.32604 -0.00001 0.00000 -0.24628 -0.24637 4.07968 R21 2.11827 0.00188 0.00000 0.00018 -0.00026 2.11801 R22 2.13031 -0.00013 0.00000 -0.00190 -0.00190 2.12841 R23 2.86880 0.00321 0.00000 0.01274 0.01174 2.88055 R24 2.11809 0.00218 0.00000 0.00700 0.00679 2.12488 R25 2.12751 -0.00014 0.00000 -0.00266 -0.00266 2.12485 A1 2.05545 0.00100 0.00000 0.00636 0.00609 2.06154 A2 2.10015 -0.00048 0.00000 0.00090 0.00092 2.10108 A3 2.11349 -0.00051 0.00000 -0.00404 -0.00400 2.10949 A4 2.06066 0.00160 0.00000 0.00802 0.00777 2.06843 A5 2.09989 -0.00081 0.00000 -0.00046 -0.00043 2.09946 A6 2.10806 -0.00073 0.00000 -0.00466 -0.00461 2.10345 A7 2.08929 0.00028 0.00000 -0.00188 -0.00178 2.08751 A8 2.10459 -0.00037 0.00000 0.00485 0.00476 2.10934 A9 2.02450 0.00006 0.00000 -0.00145 -0.00147 2.02302 A10 2.09720 0.00061 0.00000 -0.00419 -0.00411 2.09309 A11 2.08503 -0.00089 0.00000 0.00409 0.00394 2.08897 A12 2.03735 0.00026 0.00000 -0.00560 -0.00566 2.03169 A13 1.89590 0.00156 0.00000 0.01183 0.01182 1.90772 A14 2.35572 0.00083 0.00000 -0.00089 -0.00091 2.35480 A15 2.03135 -0.00237 0.00000 -0.01074 -0.01075 2.02060 A16 1.87641 -0.00050 0.00000 -0.01863 -0.01912 1.85729 A17 2.14161 -0.00131 0.00000 -0.03698 -0.03786 2.10375 A18 2.17093 0.00204 0.00000 0.03831 0.03880 2.20973 A19 1.86201 -0.00029 0.00000 0.01067 0.01041 1.87242 A20 2.23788 -0.00112 0.00000 -0.07012 -0.06922 2.16865 A21 2.07043 0.00139 0.00000 0.06409 0.06369 2.13412 A22 1.90670 -0.00084 0.00000 -0.00985 -0.00982 1.89689 A23 2.34832 -0.00045 0.00000 0.00236 0.00229 2.35061 A24 2.02780 0.00129 0.00000 0.00787 0.00781 2.03561 A25 1.88268 0.00008 0.00000 0.00803 0.00770 1.89038 A26 1.90634 0.00218 0.00000 -0.04969 -0.04851 1.85783 A27 1.70621 0.00225 0.00000 0.07906 0.07973 1.78594 A28 1.90861 0.00200 0.00000 -0.00617 -0.00547 1.90313 A29 1.87637 -0.00115 0.00000 -0.00066 -0.00091 1.87546 A30 1.97673 -0.00023 0.00000 0.00436 0.00422 1.98095 A31 1.85122 0.00029 0.00000 0.00610 0.00636 1.85758 A32 1.93909 -0.00146 0.00000 -0.00459 -0.00571 1.93338 A33 1.90654 0.00060 0.00000 0.00128 0.00189 1.90843 A34 1.70134 0.00418 0.00000 0.02328 0.02254 1.72388 A35 1.98294 -0.00093 0.00000 -0.00364 -0.00364 1.97930 A36 1.92783 0.00129 0.00000 -0.01590 -0.01537 1.91246 A37 1.88032 -0.00060 0.00000 0.00900 0.00876 1.88908 A38 1.89764 0.00042 0.00000 0.00851 0.00736 1.90499 A39 1.91003 0.00038 0.00000 0.00165 0.00212 1.91216 A40 1.86115 -0.00057 0.00000 0.00069 0.00106 1.86222 A41 1.77035 0.00504 0.00000 0.04484 0.04385 1.81420 D1 0.03380 -0.00031 0.00000 -0.00560 -0.00559 0.02821 D2 2.99422 -0.00004 0.00000 0.01181 0.01169 3.00591 D3 -2.93014 -0.00036 0.00000 -0.02533 -0.02521 -2.95536 D4 0.03028 -0.00009 0.00000 -0.00793 -0.00794 0.02234 D5 -2.92891 0.00005 0.00000 -0.03881 -0.03857 -2.96748 D6 0.60034 0.00006 0.00000 -0.02095 -0.02071 0.57963 D7 0.03361 0.00011 0.00000 -0.01837 -0.01832 0.01529 D8 -2.72033 0.00011 0.00000 -0.00052 -0.00046 -2.72078 D9 2.95523 0.00009 0.00000 0.01502 0.01479 2.97002 D10 -0.58037 0.00002 0.00000 0.01910 0.01886 -0.56151 D11 -0.00430 -0.00017 0.00000 -0.00293 -0.00299 -0.00729 D12 2.74328 -0.00025 0.00000 0.00115 0.00109 2.74437 D13 0.46899 -0.00056 0.00000 -0.00983 -0.00949 0.45950 D14 2.60672 0.00031 0.00000 -0.01334 -0.01396 2.59276 D15 -1.64996 -0.00002 0.00000 -0.01595 -0.01605 -1.66600 D16 -3.05266 -0.00058 0.00000 -0.00605 -0.00569 -3.05835 D17 -0.91492 0.00029 0.00000 -0.00957 -0.01016 -0.92509 D18 1.11158 -0.00004 0.00000 -0.01217 -0.01225 1.09934 D19 -2.83686 0.00114 0.00000 0.04037 0.04102 -2.79584 D20 1.44384 0.00039 0.00000 0.03668 0.03682 1.48066 D21 -0.66403 0.00058 0.00000 0.03281 0.03243 -0.63159 D22 0.67940 0.00105 0.00000 0.05741 0.05802 0.73742 D23 -1.32309 0.00031 0.00000 0.05373 0.05383 -1.26926 D24 2.85223 0.00050 0.00000 0.04985 0.04944 2.90167 D25 -0.04348 0.00009 0.00000 0.03821 0.03840 -0.00507 D26 -2.74887 -0.00099 0.00000 0.06444 0.06329 -2.68558 D27 3.07389 0.00094 0.00000 0.04933 0.04974 3.12363 D28 0.36851 -0.00013 0.00000 0.07556 0.07462 0.44313 D29 0.04216 -0.00018 0.00000 -0.04395 -0.04449 -0.00233 D30 -3.08031 -0.00090 0.00000 -0.05281 -0.05348 -3.13379 D31 0.02700 -0.00007 0.00000 -0.01728 -0.01703 0.00997 D32 -2.60447 -0.00050 0.00000 -0.05157 -0.05037 -2.65484 D33 2.72322 -0.00003 0.00000 -0.06798 -0.06934 2.65388 D34 0.09175 -0.00046 0.00000 -0.10227 -0.10267 -0.01092 D35 -2.22521 -0.00104 0.00000 -0.07918 -0.07954 -2.30475 D36 1.42645 -0.00147 0.00000 -0.02975 -0.02904 1.39741 D37 -0.00170 -0.00012 0.00000 -0.01026 -0.01008 -0.01178 D38 -3.11216 -0.00027 0.00000 -0.02642 -0.02671 -3.13887 D39 2.68759 -0.00054 0.00000 -0.02431 -0.02303 2.66456 D40 -0.42287 -0.00069 0.00000 -0.04047 -0.03966 -0.46253 D41 -1.10767 0.00097 0.00000 -0.02671 -0.02823 -1.13589 D42 2.59590 0.00102 0.00000 -0.04528 -0.04535 2.55055 D43 -0.02546 0.00017 0.00000 0.03376 0.03401 0.00856 D44 3.09141 0.00026 0.00000 0.04655 0.04720 3.13861 D45 0.09246 0.00281 0.00000 0.09554 0.09512 0.18758 D46 -0.60044 -0.00043 0.00000 0.10497 0.10535 -0.49509 D47 0.74513 0.00242 0.00000 -0.04180 -0.04104 0.70409 D48 2.76375 0.00221 0.00000 -0.04236 -0.04145 2.72230 D49 -1.44952 0.00231 0.00000 -0.03965 -0.03848 -1.48801 D50 0.13076 -0.00012 0.00000 -0.01551 -0.01549 0.11527 D51 -2.02355 -0.00147 0.00000 0.00123 0.00142 -2.02213 D52 2.23303 -0.00123 0.00000 -0.00526 -0.00519 2.22783 D53 2.28695 0.00122 0.00000 -0.02394 -0.02397 2.26299 D54 0.13264 -0.00013 0.00000 -0.00720 -0.00706 0.12559 D55 -1.89397 0.00010 0.00000 -0.01368 -0.01367 -1.90764 D56 -1.95994 0.00107 0.00000 -0.01839 -0.01841 -1.97835 D57 2.16893 -0.00027 0.00000 -0.00165 -0.00150 2.16744 D58 0.14232 -0.00004 0.00000 -0.00814 -0.00811 0.13421 D59 -0.42977 -0.00197 0.00000 -0.04676 -0.04718 -0.47695 D60 1.75716 -0.00197 0.00000 -0.05625 -0.05709 1.70007 D61 -2.46819 -0.00161 0.00000 -0.04953 -0.05016 -2.51835 Item Value Threshold Converged? Maximum Force 0.008977 0.000450 NO RMS Force 0.001545 0.000300 NO Maximum Displacement 0.179589 0.001800 NO RMS Displacement 0.044064 0.001200 NO Predicted change in Energy=-1.698099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392866 0.947514 0.674325 2 6 0 -1.377205 0.990199 -0.717117 3 6 0 -0.185337 1.322426 -1.359311 4 6 0 -0.221037 1.273679 1.354707 5 1 0 -2.256450 0.523001 1.208549 6 1 0 -2.238259 0.618545 -1.293808 7 1 0 -0.104492 1.204695 -2.452789 8 1 0 -0.146681 1.093251 2.439866 9 6 0 0.065696 -1.469300 1.151146 10 6 0 0.964754 -0.392066 0.647933 11 6 0 0.903976 -0.447499 -0.759496 12 6 0 -0.036616 -1.541803 -1.118247 13 8 0 -0.511714 -2.133739 0.065708 14 1 0 1.807424 -0.046278 1.250225 15 1 0 1.715357 -0.131753 -1.424785 16 8 0 -0.446154 -2.012042 -2.167666 17 8 0 -0.250033 -1.882951 2.255939 18 6 0 0.698958 2.298457 0.789336 19 1 0 1.714075 2.170814 1.246980 20 1 0 0.324813 3.307866 1.120512 21 6 0 0.783877 2.265734 -0.732264 22 1 0 1.830135 1.988976 -1.037410 23 1 0 0.589189 3.294450 -1.142350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392185 0.000000 3 C 2.394653 1.394036 0.000000 4 C 1.393732 2.389464 2.714690 0.000000 5 H 1.100629 2.167842 3.394480 2.174347 0.000000 6 H 2.167131 1.100960 2.171227 3.393083 2.504247 7 H 3.391886 2.162952 1.102764 3.809903 4.301282 8 H 2.165953 3.389890 3.806279 1.102567 2.508476 9 C 2.862822 3.409033 3.762864 2.765427 3.060216 10 C 2.711742 3.042826 2.879448 2.163409 3.395260 11 C 3.045881 2.696768 2.163103 2.949231 3.847515 12 C 3.354017 2.892943 2.878200 3.751860 3.821657 13 O 3.262049 3.334798 3.752636 3.654656 3.377641 14 H 3.400168 3.884146 3.557264 2.422367 4.103766 15 H 3.902837 3.365042 2.394068 3.667483 4.810240 16 O 4.210956 3.461850 3.440951 4.822215 4.593740 17 O 3.437893 4.285391 4.832046 3.282892 3.303232 18 C 2.492791 2.879478 2.520178 1.488692 3.473100 19 H 3.387843 3.848057 3.334709 2.135677 4.299050 20 H 2.953095 3.412525 3.217413 2.119131 3.798176 21 C 2.907647 2.509481 1.490770 2.519816 4.005929 22 H 3.795052 3.374488 2.147100 3.231281 4.888107 23 H 3.568888 3.058938 2.129752 3.312895 4.615769 6 7 8 9 10 6 H 0.000000 7 H 2.497952 0.000000 8 H 4.305853 4.894105 0.000000 9 C 3.955389 4.490830 2.876208 0.000000 10 C 3.879560 3.647932 2.579240 1.490624 0.000000 11 C 3.360890 2.571769 3.703202 2.323218 1.409831 12 C 3.089524 3.054319 4.428972 2.272855 2.333244 13 O 3.521975 4.201642 4.022852 1.397518 2.356346 14 H 4.825106 4.351169 2.555836 2.251316 1.091979 15 H 4.026311 2.480875 4.461316 3.338537 2.219758 16 O 3.300797 3.247373 5.564341 3.401628 3.541551 17 O 4.776111 5.632660 2.983671 1.221213 2.506817 18 C 3.973517 3.514715 2.211759 3.837698 2.707316 19 H 4.948342 4.234249 2.458970 3.997095 2.736548 20 H 4.430657 4.168466 2.620595 4.784286 3.784489 21 C 3.487387 2.207988 3.507572 4.244231 3.000261 22 H 4.300657 2.522138 4.098972 4.456758 3.042799 23 H 3.895878 2.562327 4.268378 5.312954 4.115406 11 12 13 14 15 11 C 0.000000 12 C 1.486916 0.000000 13 O 2.351286 1.406362 0.000000 14 H 2.239682 3.353616 3.337510 0.000000 15 H 1.095739 2.269718 3.345050 2.677958 0.000000 16 O 2.500718 1.220708 2.237648 4.541456 2.959644 17 O 3.533428 3.398097 2.220019 2.935636 4.525172 18 C 3.159302 4.350580 4.651207 2.634180 3.441122 19 H 3.396729 4.737378 4.987857 2.219059 3.527059 20 H 4.239413 5.353687 5.605662 3.669502 4.499236 21 C 2.716026 3.914018 4.655178 3.212991 2.663679 22 H 2.621339 3.994709 4.868049 3.062034 2.158871 23 H 3.774633 4.876634 5.668918 4.285905 3.617581 16 17 18 19 20 16 O 0.000000 17 O 4.429832 0.000000 18 C 5.351220 4.531632 0.000000 19 H 5.815728 4.616139 1.120800 0.000000 20 H 6.301423 5.344551 1.126307 1.799703 0.000000 21 C 4.676829 5.216313 1.524319 2.188992 2.174755 22 H 4.739950 5.492274 2.170792 2.294552 2.943143 23 H 5.502915 6.249652 2.176111 2.869987 2.278293 21 22 23 21 C 0.000000 22 H 1.124440 0.000000 23 H 1.124425 1.804224 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817052 -0.611756 1.464545 2 6 0 0.844249 0.779143 1.411264 3 6 0 1.309170 1.391569 0.248457 4 6 0 1.289764 -1.320692 0.361621 5 1 0 0.298580 -1.127289 2.287221 6 1 0 0.364936 1.374680 2.203544 7 1 0 1.188595 2.480227 0.120489 8 1 0 1.132875 -2.410280 0.299675 9 6 0 -1.401291 -1.169084 -0.257109 10 6 0 -0.230225 -0.675227 -1.036000 11 6 0 -0.309797 0.732318 -1.025649 12 6 0 -1.513357 1.100890 -0.234121 13 8 0 -2.143458 -0.077976 0.203030 14 1 0 0.221519 -1.296226 -1.812342 15 1 0 0.092833 1.378638 -1.813560 16 8 0 -2.042161 2.154193 0.083756 17 8 0 -1.836260 -2.270643 0.040769 18 6 0 2.410507 -0.766152 -0.446232 19 1 0 2.411191 -1.255109 -1.454753 20 1 0 3.371721 -1.070252 0.055922 21 6 0 2.369559 0.751622 -0.581264 22 1 0 2.216603 1.021765 -1.662000 23 1 0 3.362384 1.183461 -0.277708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2591771 0.8644131 0.6561506 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 469.3141648008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 -0.013076 0.000357 -0.007336 Ang= -1.72 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) = -0.505390759795E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.000211830 0.000897554 0.004946134 2 6 0.000528500 0.000892750 -0.005966698 3 6 -0.001414242 -0.000347229 -0.001050928 4 6 -0.001167549 -0.000776221 -0.000533408 5 1 0.000045138 -0.000045705 0.000300368 6 1 0.000124764 -0.000132131 -0.000224324 7 1 0.000291586 -0.000303191 0.000136745 8 1 0.000368680 -0.000599639 -0.000259172 9 6 0.004521033 0.002400516 0.008310396 10 6 -0.003375572 -0.005430127 0.001507228 11 6 0.004885104 0.007392393 0.002036991 12 6 0.002239308 0.001228966 -0.004199596 13 8 -0.006607695 -0.006295205 -0.007199041 14 1 0.000013408 0.000694335 -0.000330180 15 1 -0.002530564 -0.002620754 -0.001467598 16 8 -0.000155150 -0.000139064 0.001269413 17 8 0.000444352 0.000618784 0.002308995 18 6 -0.000984511 0.001430411 0.000095634 19 1 0.002019525 0.001075551 -0.001411954 20 1 0.000033064 0.000134144 -0.000525414 21 6 0.001493879 -0.001582455 0.002685046 22 1 -0.000431208 0.001491911 -0.000775391 23 1 -0.000553680 0.000014408 0.000346753 ------------------------------------------------------------------- Cartesian Forces: Max 0.008310396 RMS 0.002687272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010809461 RMS 0.001491535 Search for a saddle point. Step number 15 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10500 -0.00250 0.00448 0.00778 0.01182 Eigenvalues --- 0.01279 0.01393 0.01961 0.02200 0.02413 Eigenvalues --- 0.02535 0.02753 0.02859 0.03258 0.03471 Eigenvalues --- 0.04369 0.04630 0.04892 0.05274 0.05541 Eigenvalues --- 0.05765 0.06027 0.06271 0.07888 0.08259 Eigenvalues --- 0.09095 0.09555 0.10354 0.11313 0.12076 Eigenvalues --- 0.13250 0.13605 0.14541 0.15295 0.17182 Eigenvalues --- 0.18073 0.20085 0.22291 0.26108 0.27643 Eigenvalues --- 0.30113 0.31630 0.32734 0.37516 0.38284 Eigenvalues --- 0.39716 0.39841 0.40065 0.40151 0.40830 Eigenvalues --- 0.41142 0.41955 0.42820 0.43479 0.48110 Eigenvalues --- 0.65143 0.79100 0.79449 0.95827 0.98840 Eigenvalues --- 1.15527 1.45659 1.46334 Eigenvectors required to have negative eigenvalues: D28 D40 D32 D33 D13 1 -0.22993 0.22947 -0.22240 0.21922 -0.21438 D10 D39 D6 D35 D26 1 0.21193 0.20646 -0.20332 0.19734 -0.19486 RFO step: Lambda0=1.092402162D-05 Lambda=-4.11347484D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09785399 RMS(Int)= 0.00956343 Iteration 2 RMS(Cart)= 0.03438048 RMS(Int)= 0.00173612 Iteration 3 RMS(Cart)= 0.00048791 RMS(Int)= 0.00171532 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00171532 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63085 0.00507 0.00000 0.02232 0.02228 2.65313 R2 2.63377 -0.00029 0.00000 -0.00626 -0.00635 2.62742 R3 2.07989 0.00013 0.00000 -0.00010 -0.00010 2.07978 R4 2.63435 -0.00145 0.00000 -0.00808 -0.00803 2.62632 R5 2.08051 0.00006 0.00000 -0.00035 -0.00035 2.08016 R6 2.08392 -0.00008 0.00000 -0.00089 -0.00089 2.08304 R7 2.81715 0.00072 0.00000 0.00220 0.00243 2.81957 R8 2.08355 -0.00013 0.00000 0.00077 0.00077 2.08432 R9 2.81322 0.00084 0.00000 0.00371 0.00351 2.81673 R10 2.81687 0.00065 0.00000 -0.00719 -0.00695 2.80992 R11 2.64093 0.01081 0.00000 0.06245 0.06268 2.70360 R12 2.30776 0.00176 0.00000 -0.00220 -0.00220 2.30556 R13 2.66419 0.00091 0.00000 -0.00793 -0.00648 2.65772 R14 2.06354 0.00018 0.00000 0.00836 0.00939 2.07294 R15 2.80986 0.00135 0.00000 0.00824 0.00794 2.81781 R16 2.07065 -0.00098 0.00000 -0.00740 -0.00660 2.06405 R17 2.65764 0.00356 0.00000 -0.01171 -0.01179 2.64585 R18 2.30680 -0.00099 0.00000 0.00092 0.00092 2.30772 R19 4.19341 0.00171 0.00000 -0.00892 -0.00712 4.18629 R20 4.07968 0.00026 0.00000 -0.18450 -0.18670 3.89297 R21 2.11801 0.00150 0.00000 -0.00093 -0.00029 2.11772 R22 2.12841 -0.00005 0.00000 -0.00279 -0.00279 2.12562 R23 2.88055 -0.00111 0.00000 -0.00198 -0.00356 2.87699 R24 2.12488 -0.00082 0.00000 -0.00136 -0.00305 2.12183 R25 2.12485 -0.00002 0.00000 0.00166 0.00166 2.12652 A1 2.06154 -0.00010 0.00000 0.00247 0.00164 2.06317 A2 2.10108 0.00028 0.00000 -0.00319 -0.00278 2.09829 A3 2.10949 -0.00022 0.00000 0.00029 0.00067 2.11016 A4 2.06843 -0.00070 0.00000 0.00128 0.00057 2.06901 A5 2.09946 0.00060 0.00000 -0.00288 -0.00264 2.09682 A6 2.10345 0.00008 0.00000 0.00347 0.00382 2.10727 A7 2.08751 0.00013 0.00000 0.00779 0.00803 2.09554 A8 2.10934 -0.00048 0.00000 -0.00877 -0.00888 2.10047 A9 2.02302 0.00028 0.00000 0.00300 0.00287 2.02589 A10 2.09309 0.00007 0.00000 -0.00254 -0.00217 2.09092 A11 2.08897 -0.00018 0.00000 0.00829 0.00758 2.09655 A12 2.03169 0.00012 0.00000 -0.01018 -0.00991 2.02178 A13 1.90772 -0.00234 0.00000 -0.02033 -0.01994 1.88778 A14 2.35480 -0.00075 0.00000 -0.00967 -0.00988 2.34493 A15 2.02060 0.00309 0.00000 0.03008 0.02988 2.05048 A16 1.85729 0.00294 0.00000 0.02812 0.02706 1.88436 A17 2.10375 0.00014 0.00000 0.00876 0.01094 2.11469 A18 2.20973 -0.00296 0.00000 -0.03086 -0.03152 2.17820 A19 1.87242 -0.00016 0.00000 -0.01687 -0.01615 1.85626 A20 2.16865 0.00268 0.00000 0.06679 0.06787 2.23653 A21 2.13412 -0.00268 0.00000 -0.03909 -0.04118 2.09294 A22 1.89689 0.00126 0.00000 0.02095 0.02051 1.91740 A23 2.35061 0.00032 0.00000 -0.00037 -0.00016 2.35045 A24 2.03561 -0.00158 0.00000 -0.02060 -0.02040 2.01521 A25 1.89038 -0.00170 0.00000 -0.01180 -0.01169 1.87869 A26 1.85783 0.00055 0.00000 -0.06925 -0.07423 1.78360 A27 1.78594 0.00118 0.00000 0.08499 0.08664 1.87259 A28 1.90313 0.00105 0.00000 0.03026 0.02934 1.93247 A29 1.87546 0.00033 0.00000 0.00167 0.00110 1.87656 A30 1.98095 -0.00042 0.00000 0.00254 0.00182 1.98277 A31 1.85758 0.00016 0.00000 0.01505 0.01605 1.87363 A32 1.93338 -0.00092 0.00000 -0.05218 -0.05244 1.88094 A33 1.90843 -0.00013 0.00000 0.00516 0.00626 1.91469 A34 1.72388 0.00175 0.00000 0.07246 0.06543 1.78931 A35 1.97930 0.00153 0.00000 0.01155 0.00973 1.98903 A36 1.91246 -0.00041 0.00000 0.00493 0.00752 1.91998 A37 1.88908 -0.00099 0.00000 -0.00494 -0.00538 1.88370 A38 1.90499 -0.00008 0.00000 0.00363 0.00116 1.90616 A39 1.91216 -0.00015 0.00000 -0.00450 -0.00198 1.91018 A40 1.86222 0.00001 0.00000 -0.01225 -0.01269 1.84953 A41 1.81420 -0.00011 0.00000 -0.00493 -0.00418 1.81002 D1 0.02821 -0.00002 0.00000 -0.04512 -0.04527 -0.01706 D2 3.00591 -0.00012 0.00000 -0.03198 -0.03243 2.97348 D3 -2.95536 0.00025 0.00000 -0.04214 -0.04203 -2.99739 D4 0.02234 0.00015 0.00000 -0.02901 -0.02920 -0.00685 D5 -2.96748 0.00044 0.00000 -0.01136 -0.01115 -2.97864 D6 0.57963 0.00036 0.00000 0.00331 0.00352 0.58315 D7 0.01529 0.00021 0.00000 -0.01467 -0.01474 0.00055 D8 -2.72078 0.00013 0.00000 0.00000 -0.00007 -2.72085 D9 2.97002 0.00021 0.00000 0.01251 0.01196 2.98198 D10 -0.56151 0.00005 0.00000 0.01918 0.01862 -0.54289 D11 -0.00729 0.00026 0.00000 -0.00003 -0.00033 -0.00762 D12 2.74437 0.00010 0.00000 0.00663 0.00633 2.75070 D13 0.45950 0.00041 0.00000 0.05552 0.05647 0.51597 D14 2.59276 0.00106 0.00000 0.07185 0.07053 2.66328 D15 -1.66600 0.00030 0.00000 0.05718 0.05647 -1.60954 D16 -3.05835 0.00023 0.00000 0.06310 0.06412 -2.99423 D17 -0.92509 0.00088 0.00000 0.07943 0.07817 -0.84692 D18 1.09934 0.00012 0.00000 0.06477 0.06411 1.16345 D19 -2.79584 0.00037 0.00000 0.11357 0.11473 -2.68112 D20 1.48066 -0.00053 0.00000 0.07967 0.07961 1.56027 D21 -0.63159 -0.00034 0.00000 0.07041 0.06979 -0.56180 D22 0.73742 0.00030 0.00000 0.12620 0.12728 0.86471 D23 -1.26926 -0.00060 0.00000 0.09230 0.09217 -1.17709 D24 2.90167 -0.00040 0.00000 0.08304 0.08235 2.98402 D25 -0.00507 -0.00027 0.00000 0.02295 0.02210 0.01702 D26 -2.68558 0.00029 0.00000 0.02017 0.01827 -2.66731 D27 3.12363 -0.00009 0.00000 0.03192 0.03222 -3.12733 D28 0.44313 0.00047 0.00000 0.02913 0.02839 0.47152 D29 -0.00233 0.00038 0.00000 -0.02138 -0.02084 -0.02316 D30 -3.13379 0.00027 0.00000 -0.02819 -0.02874 3.12066 D31 0.00997 0.00007 0.00000 -0.01517 -0.01429 -0.00432 D32 -2.65484 0.00130 0.00000 -0.02206 -0.02067 -2.67550 D33 2.65388 0.00070 0.00000 0.00314 0.00531 2.65919 D34 -0.01092 0.00193 0.00000 -0.00376 -0.00107 -0.01199 D35 -2.30475 -0.00156 0.00000 -0.21842 -0.21382 -2.51857 D36 1.39741 -0.00278 0.00000 -0.24152 -0.23752 1.15989 D37 -0.01178 0.00017 0.00000 0.00277 0.00162 -0.01016 D38 -3.13887 -0.00030 0.00000 0.00538 0.00544 -3.13343 D39 2.66456 0.00073 0.00000 0.04470 0.04302 2.70758 D40 -0.46253 0.00026 0.00000 0.04730 0.04684 -0.41569 D41 -1.13589 -0.00032 0.00000 -0.16970 -0.16446 -1.30036 D42 2.55055 0.00014 0.00000 -0.18957 -0.18367 2.36688 D43 0.00856 -0.00034 0.00000 0.01182 0.01224 0.02080 D44 3.13861 0.00004 0.00000 0.00986 0.00934 -3.13523 D45 0.18758 -0.00140 0.00000 0.25874 0.26054 0.44812 D46 -0.49509 -0.00293 0.00000 0.15456 0.15462 -0.34048 D47 0.70409 -0.00124 0.00000 -0.19142 -0.19121 0.51288 D48 2.72230 -0.00025 0.00000 -0.16667 -0.16581 2.55649 D49 -1.48801 -0.00081 0.00000 -0.17994 -0.17740 -1.66541 D50 0.11527 0.00008 0.00000 -0.09232 -0.09287 0.02240 D51 -2.02213 -0.00038 0.00000 -0.10927 -0.11029 -2.13242 D52 2.22783 -0.00026 0.00000 -0.09408 -0.09462 2.13322 D53 2.26299 0.00045 0.00000 -0.09059 -0.09274 2.17024 D54 0.12559 -0.00001 0.00000 -0.10755 -0.11017 0.01542 D55 -1.90764 0.00010 0.00000 -0.09235 -0.09450 -2.00213 D56 -1.97835 0.00003 0.00000 -0.09974 -0.09992 -2.07827 D57 2.16744 -0.00043 0.00000 -0.11670 -0.11735 2.05009 D58 0.13421 -0.00032 0.00000 -0.10150 -0.10167 0.03254 D59 -0.47695 -0.00234 0.00000 -0.16025 -0.16422 -0.64117 D60 1.70007 -0.00075 0.00000 -0.14001 -0.14602 1.55404 D61 -2.51835 -0.00096 0.00000 -0.15022 -0.15473 -2.67308 Item Value Threshold Converged? Maximum Force 0.010809 0.000450 NO RMS Force 0.001492 0.000300 NO Maximum Displacement 0.376609 0.001800 NO RMS Displacement 0.109777 0.001200 NO Predicted change in Energy=-3.298016D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.410455 1.008209 0.707178 2 6 0 -1.429050 0.998836 -0.696644 3 6 0 -0.257762 1.306722 -1.378405 4 6 0 -0.212266 1.305785 1.346654 5 1 0 -2.277832 0.639044 1.275191 6 1 0 -2.309415 0.615902 -1.235180 7 1 0 -0.199547 1.161827 -2.469585 8 1 0 -0.125119 1.171062 2.437898 9 6 0 0.019815 -1.560136 1.152687 10 6 0 0.935346 -0.455235 0.762813 11 6 0 0.977559 -0.402100 -0.641952 12 6 0 0.082754 -1.490300 -1.130398 13 8 0 -0.465423 -2.179786 -0.042067 14 1 0 1.745452 -0.128453 1.426320 15 1 0 1.784231 -0.032955 -1.279142 16 8 0 -0.246861 -1.901158 -2.232153 17 8 0 -0.368293 -2.010455 2.218099 18 6 0 0.743797 2.270580 0.732770 19 1 0 1.791996 2.056956 1.066685 20 1 0 0.475448 3.297157 1.106099 21 6 0 0.729423 2.258004 -0.789547 22 1 0 1.760704 2.023924 -1.166914 23 1 0 0.486912 3.288747 -1.170424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403977 0.000000 3 C 2.401556 1.389787 0.000000 4 C 1.390373 2.397884 2.725439 0.000000 5 H 1.100574 2.176697 3.401183 2.171684 0.000000 6 H 2.175957 1.100773 2.169568 3.397034 2.510676 7 H 3.403193 2.163692 1.102296 3.818974 4.314616 8 H 2.161943 3.399301 3.821016 1.102977 2.503817 9 C 2.973305 3.473841 3.834364 2.881837 3.182857 10 C 2.765419 3.136033 3.018743 2.181530 3.432854 11 C 3.084110 2.785207 2.233484 2.878733 3.918799 12 C 3.442224 2.944401 2.828567 3.747121 3.986644 13 O 3.408485 3.385364 3.739607 3.760564 3.600805 14 H 3.430585 3.981861 3.733507 2.428177 4.098622 15 H 3.903270 3.424774 2.444243 3.559920 4.845261 16 O 4.296281 3.487882 3.319562 4.805573 4.783192 17 O 3.532890 4.321662 4.893948 3.432377 3.399303 18 C 2.497005 2.895137 2.527687 1.490549 3.476545 19 H 3.388924 3.821528 3.277624 2.158635 4.314793 20 H 2.992499 3.487015 3.266832 2.120467 3.830758 21 C 2.895040 2.500628 1.492054 2.521280 3.990959 22 H 3.821014 3.383266 2.152513 3.275112 4.918489 23 H 3.510876 3.023090 2.127491 3.279736 4.543761 6 7 8 9 10 6 H 0.000000 7 H 2.504663 0.000000 8 H 4.309391 4.908055 0.000000 9 C 3.982757 4.536304 3.021955 0.000000 10 C 3.958255 3.788306 2.564242 1.486945 0.000000 11 C 3.491768 2.678000 3.629905 2.340737 1.406403 12 C 3.188972 2.984442 4.456320 2.285019 2.320026 13 O 3.555235 4.138830 4.182609 1.430685 2.363063 14 H 4.907096 4.541577 2.492200 2.258853 1.096950 15 H 4.144984 2.603849 4.348754 3.370347 2.251334 16 O 3.403479 3.072538 5.591308 3.412411 3.529607 17 O 4.752982 5.662705 3.198358 1.220049 2.497207 18 C 3.991602 3.517713 2.207128 3.921079 2.732701 19 H 4.919023 4.156043 2.518007 4.028818 2.671570 20 H 4.519533 4.219095 2.579661 4.878839 3.796024 21 C 3.482761 2.210682 3.511137 4.342120 3.132713 22 H 4.307326 2.506540 4.156726 4.610502 3.248275 23 H 3.868817 2.585117 4.228375 5.396914 4.237440 11 12 13 14 15 11 C 0.000000 12 C 1.491119 0.000000 13 O 2.366903 1.400126 0.000000 14 H 2.223127 3.340060 3.354415 0.000000 15 H 1.092246 2.245218 3.346668 2.707425 0.000000 16 O 2.505018 1.221194 2.218530 4.527275 2.919546 17 O 3.546550 3.418543 2.268581 2.938837 4.557913 18 C 3.014584 4.248834 4.676360 2.690666 3.230567 19 H 3.103176 4.509069 4.926992 2.215291 3.141766 20 H 4.122171 5.298667 5.674543 3.667459 4.300225 21 C 2.675726 3.818920 4.656218 3.411387 2.569206 22 H 2.602786 3.894435 4.887955 3.370137 2.060073 23 H 3.760634 4.796273 5.664361 4.472612 3.567710 16 17 18 19 20 16 O 0.000000 17 O 4.453250 0.000000 18 C 5.213018 4.665855 0.000000 19 H 5.541293 4.747255 1.120649 0.000000 20 H 6.219978 5.488095 1.124832 1.809130 0.000000 21 C 4.509198 5.335791 1.522437 2.148273 2.176652 22 H 4.535561 5.680419 2.168810 2.234062 2.905097 23 H 5.347972 6.347835 2.173661 2.867962 2.276567 21 22 23 21 C 0.000000 22 H 1.122827 0.000000 23 H 1.125304 1.795086 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881996 -0.759488 1.446040 2 6 0 0.923116 0.643442 1.481355 3 6 0 1.365192 1.323506 0.352821 4 6 0 1.267224 -1.399005 0.273114 5 1 0 0.411838 -1.320802 2.267709 6 1 0 0.479179 1.188232 2.328601 7 1 0 1.267105 2.419906 0.295012 8 1 0 1.100835 -2.483473 0.159966 9 6 0 -1.554849 -1.093602 -0.224499 10 6 0 -0.354826 -0.737961 -1.027288 11 6 0 -0.245752 0.664072 -1.046628 12 6 0 -1.394548 1.185623 -0.251840 13 8 0 -2.172632 0.119516 0.215443 14 1 0 0.021976 -1.406117 -1.811437 15 1 0 0.221235 1.293963 -1.806997 16 8 0 -1.793399 2.299245 0.051606 17 8 0 -2.079054 -2.144499 0.106173 18 6 0 2.340012 -0.813808 -0.580354 19 1 0 2.213893 -1.129827 -1.648100 20 1 0 3.322124 -1.228494 -0.221552 21 6 0 2.382750 0.707686 -0.548049 22 1 0 2.261133 1.103029 -1.591914 23 1 0 3.399485 1.046699 -0.205077 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2385051 0.8522721 0.6507194 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 467.4912226237 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999385 -0.009782 -0.008443 0.032588 Ang= -4.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.496667334000E-01 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006967704 -0.000598521 0.003032688 2 6 0.007565735 0.001118232 -0.004868312 3 6 -0.006757733 0.006490689 0.005317474 4 6 -0.008565811 0.006796900 0.003113730 5 1 0.000432916 -0.000601088 -0.000278564 6 1 0.000321128 -0.000535174 0.000266611 7 1 0.001330175 -0.002312968 0.001093224 8 1 0.000320119 -0.000684971 -0.000378361 9 6 -0.004496207 -0.003070815 -0.010515056 10 6 0.008613692 0.001708698 -0.012266746 11 6 -0.003035904 -0.015059469 0.007690347 12 6 0.001177002 0.000846569 -0.004230263 13 8 0.002334083 0.005082244 0.021840718 14 1 -0.004247839 0.000503695 0.000656514 15 1 -0.000860113 0.001106582 0.001545473 16 8 0.000609400 0.000538334 -0.003103358 17 8 0.000043079 -0.001169310 -0.006612851 18 6 0.000225165 -0.002901006 -0.003312888 19 1 0.000526427 0.000569483 0.003997973 20 1 0.000154717 0.000026758 -0.000096501 21 6 -0.001765351 0.000810119 -0.001810354 22 1 0.000285131 0.001188307 -0.001271455 23 1 -0.001177512 0.000146711 0.000189955 ------------------------------------------------------------------- Cartesian Forces: Max 0.021840718 RMS 0.004982760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016492153 RMS 0.003033427 Search for a saddle point. Step number 16 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10470 0.00034 0.00354 0.00807 0.01188 Eigenvalues --- 0.01297 0.01421 0.01828 0.02189 0.02459 Eigenvalues --- 0.02529 0.02701 0.02860 0.03257 0.03461 Eigenvalues --- 0.04324 0.04631 0.04891 0.05235 0.05430 Eigenvalues --- 0.05778 0.06043 0.06274 0.07998 0.08466 Eigenvalues --- 0.09148 0.09601 0.10374 0.11336 0.12200 Eigenvalues --- 0.13319 0.13601 0.14538 0.15310 0.17316 Eigenvalues --- 0.18479 0.20493 0.22578 0.26090 0.27734 Eigenvalues --- 0.30440 0.31717 0.32833 0.37591 0.38284 Eigenvalues --- 0.39717 0.39842 0.40069 0.40151 0.40832 Eigenvalues --- 0.41146 0.42016 0.42829 0.43495 0.48143 Eigenvalues --- 0.65543 0.79314 0.79482 0.95585 0.98895 Eigenvalues --- 1.15375 1.45721 1.46348 Eigenvectors required to have negative eigenvalues: D28 D40 D33 D32 D10 1 0.23219 -0.22952 -0.22649 0.22572 -0.20903 D6 D26 D39 D13 A34 1 0.20781 0.20144 -0.20090 0.19717 -0.19708 RFO step: Lambda0=1.150432852D-03 Lambda=-4.10575856D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03684421 RMS(Int)= 0.00065369 Iteration 2 RMS(Cart)= 0.00095117 RMS(Int)= 0.00025156 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00025156 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65313 0.00126 0.00000 -0.00708 -0.00700 2.64613 R2 2.62742 -0.00735 0.00000 0.00502 0.00505 2.63247 R3 2.07978 -0.00028 0.00000 -0.00019 -0.00019 2.07960 R4 2.62632 -0.00786 0.00000 0.00370 0.00374 2.63006 R5 2.08016 -0.00020 0.00000 -0.00034 -0.00034 2.07982 R6 2.08304 -0.00071 0.00000 0.00027 0.00027 2.08330 R7 2.81957 -0.00498 0.00000 0.00107 0.00102 2.82060 R8 2.08432 -0.00027 0.00000 -0.00119 -0.00119 2.08314 R9 2.81673 -0.00181 0.00000 0.00520 0.00518 2.82191 R10 2.80992 0.00011 0.00000 0.00684 0.00689 2.81681 R11 2.70360 -0.01649 0.00000 -0.04627 -0.04632 2.65728 R12 2.30556 -0.00536 0.00000 0.00112 0.00112 2.30668 R13 2.65772 -0.00933 0.00000 0.00399 0.00384 2.66156 R14 2.07294 0.00085 0.00000 -0.00388 -0.00397 2.06896 R15 2.81781 -0.00133 0.00000 -0.00696 -0.00695 2.81085 R16 2.06405 -0.00010 0.00000 0.00290 0.00272 2.06676 R17 2.64585 0.00472 0.00000 0.02166 0.02157 2.66743 R18 2.30772 0.00245 0.00000 -0.00078 -0.00078 2.30694 R19 4.18629 0.00282 0.00000 0.02237 0.02259 4.20888 R20 3.89297 0.00611 0.00000 0.12382 0.12364 4.01661 R21 2.11772 0.00093 0.00000 -0.00066 -0.00055 2.11717 R22 2.12562 -0.00004 0.00000 0.00123 0.00123 2.12685 R23 2.87699 0.00106 0.00000 -0.00270 -0.00255 2.87444 R24 2.12183 0.00243 0.00000 0.00044 0.00048 2.12232 R25 2.12652 0.00032 0.00000 0.00035 0.00035 2.12686 A1 2.06317 -0.00005 0.00000 -0.00243 -0.00247 2.06071 A2 2.09829 0.00003 0.00000 0.00316 0.00318 2.10147 A3 2.11016 -0.00002 0.00000 -0.00205 -0.00206 2.10810 A4 2.06901 0.00105 0.00000 -0.00552 -0.00557 2.06343 A5 2.09682 -0.00075 0.00000 0.00247 0.00245 2.09926 A6 2.10727 -0.00033 0.00000 0.00089 0.00086 2.10813 A7 2.09554 -0.00058 0.00000 -0.00224 -0.00213 2.09341 A8 2.10047 0.00168 0.00000 -0.00183 -0.00215 2.09832 A9 2.02589 -0.00041 0.00000 0.00331 0.00349 2.02938 A10 2.09092 0.00056 0.00000 0.00213 0.00214 2.09305 A11 2.09655 -0.00052 0.00000 -0.00426 -0.00433 2.09222 A12 2.02178 0.00072 0.00000 0.00547 0.00552 2.02730 A13 1.88778 0.00430 0.00000 0.01802 0.01795 1.90573 A14 2.34493 0.00245 0.00000 0.01052 0.01055 2.35547 A15 2.05048 -0.00675 0.00000 -0.02856 -0.02854 2.02194 A16 1.88436 -0.00289 0.00000 -0.02307 -0.02309 1.86127 A17 2.11469 -0.00068 0.00000 -0.02279 -0.02241 2.09229 A18 2.17820 0.00409 0.00000 0.03355 0.03291 2.21111 A19 1.85626 0.00295 0.00000 0.01824 0.01828 1.87454 A20 2.23653 -0.00321 0.00000 -0.04755 -0.04749 2.18904 A21 2.09294 0.00116 0.00000 0.02104 0.02075 2.11369 A22 1.91740 -0.00445 0.00000 -0.01987 -0.02001 1.89739 A23 2.35045 -0.00015 0.00000 0.00261 0.00267 2.35312 A24 2.01521 0.00461 0.00000 0.01732 0.01738 2.03259 A25 1.87869 0.00009 0.00000 0.00739 0.00710 1.88579 A26 1.78360 0.00730 0.00000 0.01535 0.01605 1.79965 A27 1.87259 0.00352 0.00000 0.00467 0.00489 1.87747 A28 1.93247 -0.00123 0.00000 -0.01997 -0.02034 1.91213 A29 1.87656 -0.00179 0.00000 -0.00211 -0.00197 1.87459 A30 1.98277 0.00128 0.00000 0.00233 0.00234 1.98510 A31 1.87363 0.00036 0.00000 -0.00576 -0.00595 1.86767 A32 1.88094 0.00065 0.00000 0.03163 0.03215 1.91309 A33 1.91469 0.00070 0.00000 -0.00706 -0.00737 1.90732 A34 1.78931 0.00242 0.00000 -0.03883 -0.03828 1.75102 A35 1.98903 -0.00204 0.00000 -0.01031 -0.01052 1.97851 A36 1.91998 0.00019 0.00000 -0.01612 -0.01594 1.90404 A37 1.88370 0.00048 0.00000 -0.00049 -0.00039 1.88332 A38 1.90616 0.00072 0.00000 0.02071 0.02097 1.92713 A39 1.91018 0.00055 0.00000 -0.00247 -0.00273 1.90746 A40 1.84953 0.00026 0.00000 0.00986 0.00958 1.85911 A41 1.81002 0.00756 0.00000 -0.03221 -0.03171 1.77831 D1 -0.01706 -0.00053 0.00000 0.00464 0.00454 -0.01252 D2 2.97348 -0.00075 0.00000 -0.01140 -0.01137 2.96210 D3 -2.99739 -0.00022 0.00000 0.01398 0.01386 -2.98353 D4 -0.00685 -0.00044 0.00000 -0.00205 -0.00206 -0.00891 D5 -2.97864 0.00043 0.00000 0.02157 0.02149 -2.95714 D6 0.58315 -0.00179 0.00000 0.01125 0.01109 0.59424 D7 0.00055 0.00013 0.00000 0.01267 0.01264 0.01320 D8 -2.72085 -0.00210 0.00000 0.00235 0.00224 -2.71861 D9 2.98198 -0.00130 0.00000 -0.03387 -0.03370 2.94827 D10 -0.54289 0.00067 0.00000 -0.03540 -0.03528 -0.57816 D11 -0.00762 -0.00105 0.00000 -0.01787 -0.01785 -0.02546 D12 2.75070 0.00093 0.00000 -0.01941 -0.01942 2.73128 D13 0.51597 -0.00080 0.00000 0.04324 0.04310 0.55907 D14 2.66328 -0.00118 0.00000 0.05059 0.05089 2.71417 D15 -1.60954 -0.00051 0.00000 0.05351 0.05365 -1.55589 D16 -2.99423 0.00104 0.00000 0.04064 0.04045 -2.95378 D17 -0.84692 0.00066 0.00000 0.04799 0.04824 -0.79868 D18 1.16345 0.00134 0.00000 0.05091 0.05100 1.21445 D19 -2.68112 0.00117 0.00000 -0.02950 -0.02954 -2.71066 D20 1.56027 0.00246 0.00000 -0.01043 -0.01048 1.54979 D21 -0.56180 0.00202 0.00000 -0.00150 -0.00126 -0.56306 D22 0.86471 -0.00095 0.00000 -0.03877 -0.03889 0.82582 D23 -1.17709 0.00034 0.00000 -0.01970 -0.01983 -1.19692 D24 2.98402 -0.00010 0.00000 -0.01077 -0.01061 2.97341 D25 0.01702 0.00008 0.00000 -0.01446 -0.01455 0.00247 D26 -2.66731 -0.00207 0.00000 0.00042 -0.00036 -2.66767 D27 -3.12733 0.00040 0.00000 -0.02289 -0.02262 3.13323 D28 0.47152 -0.00175 0.00000 -0.00800 -0.00844 0.46308 D29 -0.02316 0.00000 0.00000 0.02727 0.02750 0.00433 D30 3.12066 -0.00027 0.00000 0.03401 0.03379 -3.12873 D31 -0.00432 -0.00005 0.00000 -0.00336 -0.00358 -0.00790 D32 -2.67550 -0.00277 0.00000 0.00541 0.00532 -2.67018 D33 2.65919 0.00053 0.00000 -0.03826 -0.03884 2.62035 D34 -0.01199 -0.00219 0.00000 -0.02949 -0.02994 -0.04193 D35 -2.51857 -0.00057 0.00000 -0.00182 -0.00152 -2.52010 D36 1.15989 -0.00092 0.00000 0.03452 0.03519 1.19508 D37 -0.01016 0.00016 0.00000 0.02123 0.02102 0.01085 D38 -3.13343 -0.00029 0.00000 0.01708 0.01726 -3.11617 D39 2.70758 0.00113 0.00000 -0.00886 -0.00953 2.69805 D40 -0.41569 0.00069 0.00000 -0.01301 -0.01328 -0.42897 D41 -1.30036 0.00516 0.00000 0.00308 0.00289 -1.29747 D42 2.36688 0.00194 0.00000 0.01700 0.01704 2.38392 D43 0.02080 -0.00012 0.00000 -0.03021 -0.03003 -0.00924 D44 -3.13523 0.00020 0.00000 -0.02702 -0.02714 3.12081 D45 0.44812 0.00599 0.00000 -0.01375 -0.01360 0.43451 D46 -0.34048 0.00400 0.00000 0.07098 0.07093 -0.26954 D47 0.51288 0.00704 0.00000 0.02578 0.02500 0.53789 D48 2.55649 0.00444 0.00000 0.00901 0.00852 2.56501 D49 -1.66541 0.00579 0.00000 0.01428 0.01366 -1.65175 D50 0.02240 -0.00052 0.00000 -0.02278 -0.02277 -0.00037 D51 -2.13242 0.00012 0.00000 -0.01021 -0.01033 -2.14275 D52 2.13322 -0.00089 0.00000 -0.03221 -0.03226 2.10096 D53 2.17024 -0.00076 0.00000 -0.02367 -0.02354 2.14670 D54 0.01542 -0.00011 0.00000 -0.01110 -0.01109 0.00432 D55 -2.00213 -0.00113 0.00000 -0.03310 -0.03302 -2.03516 D56 -2.07827 0.00041 0.00000 -0.01659 -0.01655 -2.09482 D57 2.05009 0.00105 0.00000 -0.00402 -0.00410 2.04599 D58 0.03254 0.00004 0.00000 -0.02602 -0.02603 0.00651 D59 -0.64117 0.00071 0.00000 0.00086 0.00126 -0.63992 D60 1.55404 -0.00124 0.00000 -0.00889 -0.00865 1.54539 D61 -2.67308 -0.00009 0.00000 0.00409 0.00451 -2.66857 Item Value Threshold Converged? Maximum Force 0.016492 0.000450 NO RMS Force 0.003033 0.000300 NO Maximum Displacement 0.104520 0.001800 NO RMS Displacement 0.036484 0.001200 NO Predicted change in Energy=-1.597152D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383697 0.998098 0.720931 2 6 0 -1.401308 0.981155 -0.679129 3 6 0 -0.224993 1.289621 -1.355997 4 6 0 -0.184163 1.308323 1.357679 5 1 0 -2.243556 0.618652 1.293388 6 1 0 -2.272883 0.579994 -1.218324 7 1 0 -0.151217 1.109881 -2.441178 8 1 0 -0.085422 1.162294 2.445842 9 6 0 -0.015884 -1.532499 1.124528 10 6 0 0.900920 -0.423975 0.734007 11 6 0 0.942962 -0.412272 -0.673751 12 6 0 0.066457 -1.513816 -1.154180 13 8 0 -0.500428 -2.162034 -0.035741 14 1 0 1.699062 -0.110804 1.414878 15 1 0 1.777628 -0.049055 -1.280011 16 8 0 -0.236561 -1.956467 -2.250788 17 8 0 -0.408894 -1.993984 2.184027 18 6 0 0.755320 2.289310 0.737228 19 1 0 1.796918 2.091835 1.099550 20 1 0 0.466494 3.312314 1.107032 21 6 0 0.733514 2.280354 -0.783676 22 1 0 1.760455 2.074427 -1.189011 23 1 0 0.440690 3.300827 -1.157320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400273 0.000000 3 C 2.396082 1.391768 0.000000 4 C 1.393044 2.395217 2.714047 0.000000 5 H 1.100475 2.175227 3.397652 2.172759 0.000000 6 H 2.173976 1.100593 2.171722 3.395439 2.512181 7 H 3.395649 2.164281 1.102437 3.804179 4.308848 8 H 2.165132 3.395557 3.806530 1.102349 2.506241 9 C 2.904775 3.389842 3.763122 2.855336 3.101368 10 C 2.691085 3.044930 2.927834 2.137108 3.359719 11 C 3.057389 2.727136 2.173941 2.890946 3.884115 12 C 3.453796 2.933409 2.825763 3.786386 3.984241 13 O 3.367366 3.332442 3.705788 3.753002 3.540805 14 H 3.348825 3.897374 3.652523 2.358755 4.011372 15 H 3.885135 3.395294 2.410045 3.556474 4.820596 16 O 4.344708 3.529358 3.367175 4.866480 4.818760 17 O 3.470367 4.246645 4.831940 3.411538 3.314377 18 C 2.498578 2.892815 2.518329 1.493293 3.477596 19 H 3.384660 3.824390 3.280455 2.145973 4.305029 20 H 2.987955 3.480425 3.261281 2.121829 3.825561 21 C 2.896654 2.501262 1.492595 2.524356 3.992292 22 H 3.833022 3.384076 2.141450 3.294554 4.930892 23 H 3.486944 3.000417 2.127805 3.268904 4.517213 6 7 8 9 10 6 H 0.000000 7 H 2.505517 0.000000 8 H 4.306991 4.887744 0.000000 9 C 3.878869 4.440129 3.002101 0.000000 10 C 3.859090 3.679879 2.533673 1.490591 0.000000 11 C 3.409225 2.576428 3.642622 2.325533 1.408435 12 C 3.140170 2.930450 4.488295 2.280273 2.334381 13 O 3.472581 4.075967 4.169130 1.406173 2.361597 14 H 4.815319 4.447783 2.422405 2.246454 1.094847 15 H 4.099530 2.532170 4.338237 3.346506 2.228330 16 O 3.412656 3.073439 5.639844 3.408989 3.542795 17 O 4.655728 5.576100 3.183594 1.220640 2.506611 18 C 3.989481 3.509291 2.212775 3.918033 2.717191 19 H 4.921533 4.158872 2.493943 4.052489 2.695502 20 H 4.514093 4.221619 2.592221 4.868799 3.779911 21 C 3.481173 2.213610 3.514328 4.329052 3.105605 22 H 4.301396 2.480476 4.177488 4.638724 3.267845 23 H 3.843193 2.607467 4.222901 5.364357 4.202747 11 12 13 14 15 11 C 0.000000 12 C 1.487438 0.000000 13 O 2.356289 1.411542 0.000000 14 H 2.241637 3.351701 3.339101 0.000000 15 H 1.093684 2.255984 3.347003 2.696741 0.000000 16 O 2.502570 1.220781 2.240159 4.537644 2.938977 17 O 3.534999 3.405899 2.228001 2.929408 4.534665 18 C 3.053624 4.302991 4.689227 2.666534 3.253047 19 H 3.185026 4.590699 4.966094 2.227246 3.200952 20 H 4.155809 5.344590 5.675329 3.651264 4.326181 21 C 2.702997 3.870138 4.670849 3.388740 2.600513 22 H 2.667857 3.968165 4.938545 3.399888 2.125500 23 H 3.777992 4.829166 5.655660 4.454091 3.608901 16 17 18 19 20 16 O 0.000000 17 O 4.438320 0.000000 18 C 5.285706 4.668536 0.000000 19 H 5.634585 4.768187 1.120357 0.000000 20 H 6.287232 5.484799 1.125483 1.805451 0.000000 21 C 4.587387 5.327506 1.521086 2.170923 2.170487 22 H 4.622072 5.712743 2.183316 2.288918 2.911789 23 H 5.412345 6.318339 2.170592 2.897323 2.264528 21 22 23 21 C 0.000000 22 H 1.123081 0.000000 23 H 1.125487 1.801900 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880997 -0.773634 1.412267 2 6 0 0.858400 0.625008 1.475950 3 6 0 1.292994 1.341627 0.364823 4 6 0 1.323480 -1.369054 0.233176 5 1 0 0.410508 -1.374936 2.204807 6 1 0 0.362008 1.134320 2.315890 7 1 0 1.119543 2.428899 0.308947 8 1 0 1.192208 -2.453015 0.081618 9 6 0 -1.482026 -1.127169 -0.239659 10 6 0 -0.280136 -0.706527 -1.014502 11 6 0 -0.267698 0.701831 -1.006644 12 6 0 -1.460574 1.153002 -0.241161 13 8 0 -2.164362 0.016418 0.211949 14 1 0 0.121084 -1.359862 -1.796081 15 1 0 0.183789 1.336066 -1.774792 16 8 0 -1.936956 2.239009 0.048591 17 8 0 -1.981189 -2.199066 0.063386 18 6 0 2.400491 -0.717698 -0.570383 19 1 0 2.320195 -1.043741 -1.639237 20 1 0 3.386360 -1.098334 -0.183227 21 6 0 2.385040 0.801562 -0.497502 22 1 0 2.292636 1.242227 -1.526379 23 1 0 3.365928 1.163800 -0.081133 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2562130 0.8544128 0.6492636 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 468.3829446163 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.009732 0.005606 -0.019836 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.511234365833E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815036 -0.000577755 -0.004456916 2 6 -0.000349384 0.000183662 0.003993809 3 6 0.001534649 0.000333297 0.000552069 4 6 0.000369290 0.001011978 -0.000225176 5 1 0.000007993 -0.000032811 -0.000173132 6 1 0.000003450 0.000159496 0.000107593 7 1 0.000146954 0.000013761 0.000129452 8 1 -0.000268690 0.000550313 0.000295520 9 6 -0.000806569 -0.000297883 0.001362914 10 6 -0.000221307 -0.000497965 0.001620481 11 6 0.001100874 0.001291704 -0.001760489 12 6 0.000432857 -0.000281953 0.001371928 13 8 -0.000376723 -0.000248893 -0.003829398 14 1 0.000541915 -0.000848666 -0.001402888 15 1 -0.000641263 -0.001445489 -0.000635110 16 8 -0.000237628 0.000244354 0.001495630 17 8 0.000522908 0.000540728 0.000978481 18 6 -0.001083299 -0.001230061 0.000954719 19 1 0.001490023 0.000796624 0.000847734 20 1 0.000307023 0.000099505 -0.000044046 21 6 -0.001927876 -0.001349457 -0.002120358 22 1 0.000576544 0.001700218 0.000909069 23 1 -0.000306707 -0.000114708 0.000028112 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456916 RMS 0.001211465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003877836 RMS 0.000658806 Search for a saddle point. Step number 17 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10978 -0.00478 0.00207 0.00867 0.01171 Eigenvalues --- 0.01247 0.01542 0.01836 0.02228 0.02417 Eigenvalues --- 0.02533 0.02687 0.02883 0.03280 0.03478 Eigenvalues --- 0.04321 0.04655 0.04863 0.05210 0.05402 Eigenvalues --- 0.05775 0.06036 0.06257 0.07988 0.08515 Eigenvalues --- 0.09267 0.09588 0.10335 0.11424 0.12360 Eigenvalues --- 0.13343 0.13600 0.14542 0.15304 0.17397 Eigenvalues --- 0.18556 0.20873 0.22639 0.26380 0.27616 Eigenvalues --- 0.30811 0.32051 0.32973 0.37706 0.38250 Eigenvalues --- 0.39711 0.39842 0.40117 0.40156 0.40831 Eigenvalues --- 0.41145 0.42005 0.42836 0.43487 0.48132 Eigenvalues --- 0.65731 0.79357 0.79467 0.95581 0.98797 Eigenvalues --- 1.15498 1.45777 1.46352 Eigenvectors required to have negative eigenvalues: D40 D28 D33 D32 D10 1 -0.23895 0.22922 -0.22908 0.22088 -0.20867 D39 D13 D6 D26 A41 1 -0.20780 0.20181 0.20058 0.19721 -0.19404 RFO step: Lambda0=8.482615641D-06 Lambda=-5.70279565D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.06983935 RMS(Int)= 0.00554870 Iteration 2 RMS(Cart)= 0.01145312 RMS(Int)= 0.00060627 Iteration 3 RMS(Cart)= 0.00003746 RMS(Int)= 0.00060583 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00060583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64613 -0.00388 0.00000 -0.02066 -0.02082 2.62531 R2 2.63247 0.00101 0.00000 0.00041 0.00038 2.63285 R3 2.07960 -0.00008 0.00000 0.00057 0.00057 2.08016 R4 2.63006 0.00049 0.00000 0.00338 0.00325 2.63331 R5 2.07982 -0.00011 0.00000 0.00024 0.00024 2.08006 R6 2.08330 -0.00012 0.00000 -0.00048 -0.00048 2.08283 R7 2.82060 -0.00149 0.00000 -0.00405 -0.00402 2.81658 R8 2.08314 0.00019 0.00000 0.00018 0.00018 2.08332 R9 2.82191 -0.00063 0.00000 -0.00577 -0.00567 2.81625 R10 2.81681 0.00047 0.00000 -0.00034 -0.00033 2.81648 R11 2.65728 0.00186 0.00000 0.00737 0.00738 2.66466 R12 2.30668 0.00048 0.00000 -0.00047 -0.00047 2.30621 R13 2.66156 0.00100 0.00000 -0.00149 -0.00100 2.66055 R14 2.06896 -0.00057 0.00000 -0.01028 -0.01017 2.05879 R15 2.81085 -0.00038 0.00000 0.00023 0.00023 2.81108 R16 2.06676 -0.00049 0.00000 -0.00440 -0.00395 2.06282 R17 2.66743 -0.00144 0.00000 -0.01312 -0.01313 2.65429 R18 2.30694 -0.00137 0.00000 -0.00154 -0.00154 2.30540 R19 4.20888 0.00072 0.00000 0.07598 0.07612 4.28500 R20 4.01661 0.00076 0.00000 0.26210 0.26189 4.27851 R21 2.11717 0.00195 0.00000 0.00325 0.00335 2.12051 R22 2.12685 0.00000 0.00000 0.00356 0.00356 2.13041 R23 2.87444 0.00068 0.00000 0.00859 0.00827 2.88271 R24 2.12232 0.00004 0.00000 -0.00429 -0.00474 2.11757 R25 2.12686 -0.00003 0.00000 0.00214 0.00214 2.12900 A1 2.06071 0.00016 0.00000 0.00682 0.00659 2.06729 A2 2.10147 -0.00023 0.00000 -0.00327 -0.00324 2.09823 A3 2.10810 0.00006 0.00000 -0.00172 -0.00163 2.10647 A4 2.06343 0.00045 0.00000 0.00229 0.00198 2.06542 A5 2.09926 -0.00030 0.00000 0.00013 0.00025 2.09951 A6 2.10813 -0.00013 0.00000 -0.00233 -0.00218 2.10595 A7 2.09341 0.00008 0.00000 0.00397 0.00398 2.09739 A8 2.09832 -0.00005 0.00000 -0.00839 -0.00823 2.09009 A9 2.02938 -0.00011 0.00000 0.00266 0.00248 2.03187 A10 2.09305 0.00013 0.00000 0.00381 0.00372 2.09677 A11 2.09222 0.00005 0.00000 0.00010 0.00026 2.09249 A12 2.02730 -0.00019 0.00000 0.00350 0.00323 2.03053 A13 1.90573 -0.00072 0.00000 -0.00983 -0.01008 1.89565 A14 2.35547 -0.00095 0.00000 -0.01155 -0.01148 2.34400 A15 2.02194 0.00167 0.00000 0.02126 0.02134 2.04328 A16 1.86127 0.00047 0.00000 0.01279 0.01248 1.87375 A17 2.09229 0.00013 0.00000 0.01836 0.01879 2.11107 A18 2.21111 -0.00051 0.00000 -0.02056 -0.02067 2.19044 A19 1.87454 -0.00088 0.00000 -0.01453 -0.01458 1.85996 A20 2.18904 0.00043 0.00000 0.01773 0.01842 2.20746 A21 2.11369 0.00039 0.00000 -0.00291 -0.00343 2.11026 A22 1.89739 0.00139 0.00000 0.01226 0.01201 1.90940 A23 2.35312 0.00003 0.00000 0.00420 0.00432 2.35744 A24 2.03259 -0.00142 0.00000 -0.01650 -0.01638 2.01622 A25 1.88579 -0.00027 0.00000 -0.00097 -0.00130 1.88449 A26 1.79965 -0.00044 0.00000 0.02777 0.02489 1.82455 A27 1.87747 -0.00053 0.00000 -0.06270 -0.06266 1.81481 A28 1.91213 0.00104 0.00000 0.02205 0.02187 1.93401 A29 1.87459 -0.00008 0.00000 -0.00594 -0.00637 1.86822 A30 1.98510 -0.00059 0.00000 -0.00604 -0.00631 1.97879 A31 1.86767 -0.00007 0.00000 -0.02207 -0.02139 1.84628 A32 1.91309 -0.00030 0.00000 0.02479 0.02387 1.93696 A33 1.90732 0.00003 0.00000 -0.01494 -0.01441 1.89291 A34 1.75102 0.00001 0.00000 -0.02219 -0.02457 1.72645 A35 1.97851 -0.00002 0.00000 0.00499 0.00488 1.98339 A36 1.90404 0.00021 0.00000 0.01469 0.01513 1.91916 A37 1.88332 0.00001 0.00000 -0.01378 -0.01418 1.86914 A38 1.92713 -0.00007 0.00000 0.00970 0.00833 1.93546 A39 1.90746 -0.00001 0.00000 -0.01509 -0.01440 1.89306 A40 1.85911 -0.00012 0.00000 -0.00151 -0.00116 1.85795 A41 1.77831 -0.00050 0.00000 -0.04855 -0.04904 1.72927 D1 -0.01252 -0.00007 0.00000 0.02358 0.02362 0.01110 D2 2.96210 0.00002 0.00000 0.02395 0.02374 2.98584 D3 -2.98353 -0.00006 0.00000 0.01182 0.01209 -2.97144 D4 -0.00891 0.00003 0.00000 0.01220 0.01221 0.00330 D5 -2.95714 -0.00004 0.00000 0.00814 0.00847 -2.94868 D6 0.59424 0.00002 0.00000 -0.01318 -0.01279 0.58145 D7 0.01320 -0.00008 0.00000 0.01979 0.01989 0.03309 D8 -2.71861 -0.00002 0.00000 -0.00153 -0.00137 -2.71997 D9 2.94827 0.00010 0.00000 -0.00968 -0.01003 2.93825 D10 -0.57816 -0.00017 0.00000 -0.01433 -0.01469 -0.59285 D11 -0.02546 0.00002 0.00000 -0.01030 -0.01039 -0.03585 D12 2.73128 -0.00025 0.00000 -0.01495 -0.01505 2.71623 D13 0.55907 0.00029 0.00000 -0.00265 -0.00226 0.55681 D14 2.71417 0.00034 0.00000 0.02438 0.02378 2.73795 D15 -1.55589 0.00032 0.00000 0.02287 0.02256 -1.53333 D16 -2.95378 0.00008 0.00000 -0.00674 -0.00632 -2.96010 D17 -0.79868 0.00012 0.00000 0.02029 0.01973 -0.77895 D18 1.21445 0.00010 0.00000 0.01878 0.01850 1.23295 D19 -2.71066 0.00052 0.00000 -0.04508 -0.04459 -2.75525 D20 1.54979 0.00011 0.00000 -0.02722 -0.02704 1.52275 D21 -0.56306 0.00049 0.00000 -0.00039 -0.00075 -0.56382 D22 0.82582 0.00051 0.00000 -0.06573 -0.06522 0.76060 D23 -1.19692 0.00010 0.00000 -0.04787 -0.04767 -1.24458 D24 2.97341 0.00048 0.00000 -0.02104 -0.02138 2.95204 D25 0.00247 -0.00003 0.00000 -0.03364 -0.03365 -0.03117 D26 -2.66767 -0.00006 0.00000 -0.04640 -0.04723 -2.71490 D27 3.13323 -0.00001 0.00000 -0.04898 -0.04870 3.08453 D28 0.46308 -0.00004 0.00000 -0.06174 -0.06228 0.40080 D29 0.00433 0.00009 0.00000 0.04694 0.04658 0.05091 D30 -3.12873 0.00009 0.00000 0.05919 0.05886 -3.06987 D31 -0.00790 -0.00003 0.00000 0.00740 0.00774 -0.00017 D32 -2.67018 0.00005 0.00000 0.00921 0.00958 -2.66061 D33 2.62035 0.00026 0.00000 0.03609 0.03671 2.65706 D34 -0.04193 0.00034 0.00000 0.03790 0.03855 -0.00338 D35 -2.52010 0.00107 0.00000 0.14775 0.14778 -2.37232 D36 1.19508 0.00070 0.00000 0.11921 0.11900 1.31408 D37 0.01085 0.00009 0.00000 0.02104 0.02087 0.03172 D38 -3.11617 -0.00017 0.00000 0.02493 0.02473 -3.09144 D39 2.69805 0.00005 0.00000 0.02636 0.02664 2.72469 D40 -0.42897 -0.00021 0.00000 0.03025 0.03050 -0.39847 D41 -1.29747 -0.00036 0.00000 0.05059 0.05257 -1.24490 D42 2.38392 0.00004 0.00000 0.05436 0.05613 2.44005 D43 -0.00924 -0.00012 0.00000 -0.04222 -0.04219 -0.05143 D44 3.12081 0.00010 0.00000 -0.04515 -0.04507 3.07574 D45 0.43451 -0.00132 0.00000 -0.16327 -0.16334 0.27117 D46 -0.26954 -0.00122 0.00000 -0.10504 -0.10377 -0.37331 D47 0.53789 0.00001 0.00000 0.10084 0.10225 0.64014 D48 2.56501 0.00041 0.00000 0.09314 0.09399 2.65900 D49 -1.65175 0.00025 0.00000 0.07615 0.07718 -1.57458 D50 -0.00037 -0.00050 0.00000 0.00773 0.00768 0.00731 D51 -2.14275 -0.00071 0.00000 -0.02235 -0.02233 -2.16508 D52 2.10096 -0.00052 0.00000 -0.01718 -0.01714 2.08382 D53 2.14670 0.00020 0.00000 0.05093 0.05046 2.19716 D54 0.00432 0.00000 0.00000 0.02085 0.02046 0.02478 D55 -2.03516 0.00019 0.00000 0.02601 0.02564 -2.00951 D56 -2.09482 -0.00004 0.00000 0.02989 0.02974 -2.06508 D57 2.04599 -0.00024 0.00000 -0.00019 -0.00027 2.04572 D58 0.00651 -0.00005 0.00000 0.00498 0.00492 0.01142 D59 -0.63992 0.00036 0.00000 0.05170 0.05022 -0.58969 D60 1.54539 0.00043 0.00000 0.07497 0.07332 1.61871 D61 -2.66857 0.00031 0.00000 0.06128 0.05989 -2.60867 Item Value Threshold Converged? Maximum Force 0.003878 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.281745 0.001800 NO RMS Displacement 0.071641 0.001200 NO Predicted change in Energy=-1.831403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382117 0.965896 0.669857 2 6 0 -1.368796 0.979512 -0.719265 3 6 0 -0.176867 1.299721 -1.366244 4 6 0 -0.207857 1.285873 1.347985 5 1 0 -2.252405 0.564975 1.211675 6 1 0 -2.229059 0.592629 -1.286584 7 1 0 -0.074157 1.135730 -2.451310 8 1 0 -0.130106 1.109957 2.433524 9 6 0 0.021851 -1.501595 1.161049 10 6 0 0.953775 -0.434584 0.698077 11 6 0 0.931261 -0.439013 -0.709639 12 6 0 -0.016531 -1.511361 -1.115339 13 8 0 -0.574270 -2.099599 0.031736 14 1 0 1.792164 -0.115760 1.316451 15 1 0 1.739516 -0.124733 -1.372612 16 8 0 -0.385654 -1.980792 -2.179154 17 8 0 -0.288662 -1.946696 2.254128 18 6 0 0.733692 2.286754 0.771183 19 1 0 1.766799 2.147903 1.186610 20 1 0 0.394582 3.301861 1.125464 21 6 0 0.754204 2.289637 -0.754138 22 1 0 1.793505 2.126742 -1.140140 23 1 0 0.436545 3.309121 -1.113330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389253 0.000000 3 C 2.389514 1.393489 0.000000 4 C 1.393245 2.390641 2.714442 0.000000 5 H 1.100775 2.163594 3.390189 2.172199 0.000000 6 H 2.164325 1.100718 2.172054 3.392168 2.498522 7 H 3.388405 2.168058 1.102185 3.804611 4.299766 8 H 2.167673 3.389904 3.804791 1.102445 2.508799 9 C 2.881130 3.409600 3.778104 2.803157 3.073355 10 C 2.723699 3.066409 2.923626 2.175257 3.397424 11 C 3.037845 2.702327 2.163856 2.916615 3.851645 12 C 3.344929 2.861808 2.826808 3.732170 3.837355 13 O 3.233740 3.267446 3.696979 3.650780 3.362789 14 H 3.415279 3.916048 3.616286 2.442469 4.102794 15 H 3.886611 3.362711 2.387809 3.630939 4.805171 16 O 4.218148 3.444016 3.386175 4.810762 4.632862 17 O 3.491239 4.309345 4.864033 3.358143 3.354323 18 C 2.496314 2.889771 2.524272 1.490295 3.474958 19 H 3.402918 3.850904 3.318782 2.160649 4.319756 20 H 2.970012 3.450484 3.247111 2.115811 3.808480 21 C 2.888584 2.494949 1.490469 2.520323 3.984793 22 H 3.835131 3.390195 2.148826 3.302011 4.933512 23 H 3.460924 2.973487 2.116112 3.250671 4.490706 6 7 8 9 10 6 H 0.000000 7 H 2.509014 0.000000 8 H 4.302608 4.885223 0.000000 9 C 3.929794 4.473683 2.909035 0.000000 10 C 3.889020 3.666220 2.563626 1.490415 0.000000 11 C 3.374133 2.554231 3.661323 2.335719 1.407904 12 C 3.058002 2.965675 4.413461 2.276733 2.321513 13 O 3.424089 4.108891 4.033252 1.410077 2.356100 14 H 4.842297 4.386958 2.538771 2.253597 1.089464 15 H 4.033806 2.458000 4.416629 3.356421 2.236325 16 O 3.288969 3.143852 5.558312 3.398919 3.530338 17 O 4.769692 5.629255 3.066015 1.220391 2.500285 18 C 3.985268 3.515955 2.212323 3.874313 2.731202 19 H 4.949995 4.200962 2.496072 4.045285 2.751165 20 H 4.476764 4.207750 2.605908 4.818027 3.802154 21 C 3.473210 2.213159 3.512099 4.310188 3.093564 22 H 4.307664 2.487857 4.183922 4.647479 3.262603 23 H 3.809829 2.602813 4.211602 5.337393 4.190949 11 12 13 14 15 11 C 0.000000 12 C 1.487559 0.000000 13 O 2.360891 1.404591 0.000000 14 H 2.225014 3.336568 3.344566 0.000000 15 H 1.091595 2.252250 3.350506 2.689593 0.000000 16 O 2.504161 1.219967 2.222099 4.521116 2.934589 17 O 3.541926 3.408355 2.245881 2.925987 4.537212 18 C 3.108324 4.306679 4.636555 2.681372 3.379765 19 H 3.314517 4.676478 4.985540 2.267525 3.422752 20 H 4.201163 5.325159 5.595595 3.697275 4.448683 21 C 2.734750 3.895135 4.652723 3.339256 2.680024 22 H 2.740783 4.063575 4.984136 3.326207 2.264088 23 H 3.802134 4.841728 5.620247 4.412635 3.681890 16 17 18 19 20 16 O 0.000000 17 O 4.434475 0.000000 18 C 5.307483 4.600699 0.000000 19 H 5.745219 4.704280 1.122128 0.000000 20 H 6.279785 5.411843 1.127365 1.793973 0.000000 21 C 4.643975 5.299410 1.525462 2.193614 2.164910 22 H 4.764464 5.696435 2.191339 2.327000 2.910473 23 H 5.458496 6.284052 2.164468 2.899609 2.239200 21 22 23 21 C 0.000000 22 H 1.120571 0.000000 23 H 1.126621 1.800022 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.815201 -0.644793 1.452230 2 6 0 0.851623 0.743380 1.411330 3 6 0 1.325909 1.358855 0.254587 4 6 0 1.266792 -1.353567 0.340998 5 1 0 0.302007 -1.161481 2.277681 6 1 0 0.370576 1.335045 2.205123 7 1 0 1.192435 2.443268 0.109522 8 1 0 1.085175 -2.438298 0.265107 9 6 0 -1.468048 -1.136846 -0.234650 10 6 0 -0.287528 -0.708774 -1.037435 11 6 0 -0.273136 0.699033 -1.045400 12 6 0 -1.447602 1.139767 -0.245891 13 8 0 -2.117485 0.013242 0.259159 14 1 0 0.122512 -1.350120 -1.816841 15 1 0 0.148309 1.339343 -1.822553 16 8 0 -1.942534 2.217570 0.039946 17 8 0 -1.964655 -2.216849 0.041630 18 6 0 2.384620 -0.811092 -0.481899 19 1 0 2.367579 -1.248249 -1.515230 20 1 0 3.344750 -1.170282 -0.012767 21 6 0 2.413361 0.713205 -0.534135 22 1 0 2.385496 1.077365 -1.593517 23 1 0 3.391400 1.066699 -0.100827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575838 0.8628648 0.6546184 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 469.0535709641 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 0.019301 0.002933 0.003512 Ang= 2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.509485888064E-01 A.U. after 15 cycles NFock= 14 Conv=0.64D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003822 0.001091362 0.009915187 2 6 0.000290034 -0.000081375 -0.009538554 3 6 -0.000223152 0.000044753 0.000574024 4 6 0.002157609 -0.000826838 0.000562869 5 1 0.000038173 -0.000282503 0.000478728 6 1 -0.000035384 -0.000373698 -0.000419046 7 1 -0.000361894 0.000506709 -0.000033815 8 1 -0.000183106 0.000143383 -0.000181132 9 6 0.002617894 0.001581737 -0.001431716 10 6 -0.001364638 0.000270038 -0.001552644 11 6 -0.000494856 -0.001033943 0.001933742 12 6 -0.000277092 -0.000010677 -0.003179855 13 8 -0.000344921 -0.002588020 0.006841913 14 1 0.000411629 0.001653917 0.002246919 15 1 0.000902152 -0.000209989 -0.000227307 16 8 -0.000349769 0.000225030 -0.003774399 17 8 -0.001625564 -0.000287522 -0.001487646 18 6 -0.001418821 0.001555120 -0.001145724 19 1 -0.000340891 -0.001617157 -0.001459442 20 1 0.000033327 0.000067079 0.000215744 21 6 -0.000931519 0.000337082 0.000923742 22 1 0.001043194 -0.000357264 0.001175906 23 1 0.000453773 0.000192776 -0.000437493 ------------------------------------------------------------------- Cartesian Forces: Max 0.009915187 RMS 0.002173902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009557755 RMS 0.001362156 Search for a saddle point. Step number 18 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11009 -0.00572 0.00555 0.01022 0.01175 Eigenvalues --- 0.01283 0.01500 0.01716 0.02078 0.02442 Eigenvalues --- 0.02537 0.02704 0.02869 0.03324 0.03471 Eigenvalues --- 0.04338 0.04658 0.04895 0.05216 0.05421 Eigenvalues --- 0.05800 0.06033 0.06241 0.08014 0.08527 Eigenvalues --- 0.09315 0.09687 0.10363 0.11534 0.12369 Eigenvalues --- 0.13365 0.13648 0.14550 0.15306 0.17435 Eigenvalues --- 0.18603 0.20818 0.22687 0.26668 0.27410 Eigenvalues --- 0.31116 0.32482 0.33138 0.37809 0.38284 Eigenvalues --- 0.39673 0.39842 0.40114 0.40217 0.40831 Eigenvalues --- 0.41145 0.41986 0.42841 0.43486 0.48104 Eigenvalues --- 0.65966 0.79400 0.79515 0.95738 0.98787 Eigenvalues --- 1.15616 1.45825 1.46378 Eigenvectors required to have negative eigenvalues: D32 D40 D28 D33 D13 1 -0.22381 0.21903 -0.21376 0.21342 -0.21300 D10 D6 D39 A41 D42 1 0.21257 -0.20923 0.19820 0.19294 -0.19234 RFO step: Lambda0=4.814992166D-05 Lambda=-6.11446715D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06552362 RMS(Int)= 0.00413952 Iteration 2 RMS(Cart)= 0.01166825 RMS(Int)= 0.00157555 Iteration 3 RMS(Cart)= 0.00008288 RMS(Int)= 0.00157526 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00157526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62531 0.00956 0.00000 0.05796 0.05848 2.68379 R2 2.63285 -0.00063 0.00000 -0.00425 -0.00393 2.62892 R3 2.08016 0.00031 0.00000 -0.00161 -0.00161 2.07855 R4 2.63331 -0.00030 0.00000 -0.00660 -0.00643 2.62688 R5 2.08006 0.00037 0.00000 -0.00084 -0.00084 2.07921 R6 2.08283 -0.00008 0.00000 0.00094 0.00094 2.08377 R7 2.81658 0.00012 0.00000 -0.00519 -0.00541 2.81117 R8 2.08332 -0.00021 0.00000 0.00043 0.00043 2.08375 R9 2.81625 -0.00092 0.00000 -0.00844 -0.00864 2.80761 R10 2.81648 -0.00089 0.00000 -0.01281 -0.01310 2.80338 R11 2.66466 -0.00076 0.00000 -0.02178 -0.02181 2.64285 R12 2.30621 -0.00081 0.00000 -0.00021 -0.00021 2.30599 R13 2.66055 -0.00062 0.00000 0.00178 0.00036 2.66091 R14 2.05879 0.00242 0.00000 0.01369 0.01196 2.07075 R15 2.81108 0.00179 0.00000 0.01830 0.01850 2.82958 R16 2.06282 0.00039 0.00000 0.00286 0.00301 2.06582 R17 2.65429 0.00480 0.00000 0.00734 0.00763 2.66192 R18 2.30540 0.00331 0.00000 0.00122 0.00122 2.30662 R19 4.28500 -0.00052 0.00000 0.15695 0.15425 4.43925 R20 4.27851 0.00098 0.00000 0.00445 0.00736 4.28587 R21 2.12051 -0.00135 0.00000 0.00028 0.00085 2.12137 R22 2.13041 0.00012 0.00000 0.00063 0.00063 2.13104 R23 2.88271 -0.00104 0.00000 -0.00661 -0.00588 2.87683 R24 2.11757 0.00120 0.00000 0.00212 0.00271 2.12029 R25 2.12900 0.00019 0.00000 -0.00147 -0.00147 2.12753 A1 2.06729 -0.00093 0.00000 -0.01693 -0.01716 2.05013 A2 2.09823 0.00090 0.00000 0.00285 0.00303 2.10126 A3 2.10647 0.00001 0.00000 0.01152 0.01151 2.11799 A4 2.06542 -0.00119 0.00000 -0.00926 -0.00957 2.05585 A5 2.09951 0.00090 0.00000 -0.00047 -0.00024 2.09927 A6 2.10595 0.00027 0.00000 0.00795 0.00806 2.11401 A7 2.09739 -0.00006 0.00000 -0.00464 -0.00409 2.09330 A8 2.09009 0.00019 0.00000 0.01412 0.01261 2.10271 A9 2.03187 -0.00008 0.00000 -0.01054 -0.00958 2.02228 A10 2.09677 -0.00006 0.00000 0.00004 0.00009 2.09686 A11 2.09249 -0.00042 0.00000 -0.01937 -0.02109 2.07140 A12 2.03053 0.00037 0.00000 0.00367 0.00427 2.03480 A13 1.89565 0.00171 0.00000 0.02159 0.02061 1.91626 A14 2.34400 0.00128 0.00000 0.02335 0.02351 2.36751 A15 2.04328 -0.00298 0.00000 -0.04412 -0.04394 1.99934 A16 1.87375 -0.00065 0.00000 -0.01622 -0.01483 1.85892 A17 2.11107 0.00055 0.00000 0.01108 0.01076 2.12184 A18 2.19044 -0.00005 0.00000 -0.00019 -0.00163 2.18881 A19 1.85996 0.00181 0.00000 0.01198 0.01073 1.87068 A20 2.20746 -0.00097 0.00000 0.01220 0.01081 2.21827 A21 2.11026 -0.00062 0.00000 -0.03871 -0.03628 2.07398 A22 1.90940 -0.00253 0.00000 -0.01712 -0.01725 1.89216 A23 2.35744 -0.00079 0.00000 -0.02158 -0.02164 2.33580 A24 2.01622 0.00332 0.00000 0.03905 0.03899 2.05520 A25 1.88449 -0.00031 0.00000 0.00228 0.00190 1.88639 A26 1.82455 0.00204 0.00000 0.03955 0.03965 1.86420 A27 1.81481 0.00005 0.00000 -0.09420 -0.09424 1.72057 A28 1.93401 -0.00166 0.00000 0.00575 0.00778 1.94179 A29 1.86822 -0.00032 0.00000 -0.00137 -0.00046 1.86776 A30 1.97879 0.00183 0.00000 0.00404 -0.00003 1.97876 A31 1.84628 0.00037 0.00000 0.00815 0.00597 1.85225 A32 1.93696 -0.00037 0.00000 -0.03061 -0.02855 1.90841 A33 1.89291 0.00011 0.00000 0.01597 0.01711 1.91002 A34 1.72645 0.00025 0.00000 -0.07390 -0.06819 1.65826 A35 1.98339 0.00033 0.00000 -0.00286 -0.00392 1.97947 A36 1.91916 0.00076 0.00000 0.04428 0.04137 1.96053 A37 1.86914 -0.00004 0.00000 0.01120 0.01180 1.88094 A38 1.93546 -0.00135 0.00000 -0.07526 -0.07231 1.86315 A39 1.89306 0.00018 0.00000 0.02543 0.02432 1.91738 A40 1.85795 0.00015 0.00000 0.00043 0.00083 1.85878 A41 1.72927 0.00235 0.00000 0.06081 0.05623 1.78550 D1 0.01110 -0.00010 0.00000 0.01434 0.01428 0.02539 D2 2.98584 -0.00016 0.00000 0.00316 0.00380 2.98964 D3 -2.97144 0.00002 0.00000 0.03138 0.03061 -2.94083 D4 0.00330 -0.00005 0.00000 0.02020 0.02013 0.02343 D5 -2.94868 -0.00036 0.00000 0.00503 0.00413 -2.94454 D6 0.58145 -0.00009 0.00000 0.05021 0.04899 0.63044 D7 0.03309 -0.00039 0.00000 -0.01293 -0.01320 0.01989 D8 -2.71997 -0.00013 0.00000 0.03225 0.03166 -2.68831 D9 2.93825 0.00014 0.00000 0.00193 0.00278 2.94103 D10 -0.59285 0.00027 0.00000 -0.00347 -0.00244 -0.59529 D11 -0.03585 0.00014 0.00000 0.01399 0.01420 -0.02166 D12 2.71623 0.00028 0.00000 0.00859 0.00898 2.72521 D13 0.55681 0.00003 0.00000 -0.07498 -0.07537 0.48144 D14 2.73795 -0.00091 0.00000 -0.14188 -0.14190 2.59605 D15 -1.53333 -0.00037 0.00000 -0.11260 -0.11169 -1.64501 D16 -2.96010 0.00016 0.00000 -0.07917 -0.07945 -3.03954 D17 -0.77895 -0.00078 0.00000 -0.14606 -0.14597 -0.92493 D18 1.23295 -0.00024 0.00000 -0.11678 -0.11576 1.11719 D19 -2.75525 -0.00052 0.00000 -0.10148 -0.10246 -2.85772 D20 1.52275 0.00008 0.00000 -0.11334 -0.11335 1.40940 D21 -0.56382 -0.00094 0.00000 -0.13467 -0.13435 -0.69817 D22 0.76060 -0.00018 0.00000 -0.05742 -0.05853 0.70207 D23 -1.24458 0.00041 0.00000 -0.06928 -0.06942 -1.31401 D24 2.95204 -0.00060 0.00000 -0.09061 -0.09042 2.86161 D25 -0.03117 0.00015 0.00000 0.00472 0.00547 -0.02570 D26 -2.71490 0.00050 0.00000 0.01613 0.01785 -2.69705 D27 3.08453 0.00036 0.00000 0.04535 0.04539 3.12992 D28 0.40080 0.00070 0.00000 0.05677 0.05778 0.45858 D29 0.05091 -0.00040 0.00000 -0.03371 -0.03436 0.01655 D30 -3.06987 -0.00062 0.00000 -0.06731 -0.06595 -3.13582 D31 -0.00017 0.00009 0.00000 0.02444 0.02385 0.02369 D32 -2.66061 -0.00033 0.00000 0.06646 0.06503 -2.59558 D33 2.65706 -0.00008 0.00000 0.01582 0.01479 2.67185 D34 -0.00338 -0.00051 0.00000 0.05784 0.05596 0.05258 D35 -2.37232 -0.00154 0.00000 0.04527 0.04080 -2.33152 D36 1.31408 -0.00101 0.00000 0.06229 0.05816 1.37224 D37 0.03172 -0.00043 0.00000 -0.04707 -0.04630 -0.01458 D38 -3.09144 -0.00035 0.00000 -0.07268 -0.07257 3.11917 D39 2.72469 -0.00020 0.00000 -0.07031 -0.06919 2.65550 D40 -0.39847 -0.00012 0.00000 -0.09593 -0.09546 -0.49393 D41 -1.24490 0.00128 0.00000 0.09897 0.09523 -1.14967 D42 2.44005 0.00023 0.00000 0.13143 0.12716 2.56720 D43 -0.05143 0.00058 0.00000 0.05051 0.04987 -0.00156 D44 3.07574 0.00049 0.00000 0.06998 0.07068 -3.13676 D45 0.27117 0.00348 0.00000 -0.05575 -0.05456 0.21662 D46 -0.37331 0.00167 0.00000 -0.19081 -0.18953 -0.56284 D47 0.64014 0.00115 0.00000 0.05085 0.05151 0.69165 D48 2.65900 0.00016 0.00000 0.05662 0.05827 2.71728 D49 -1.57458 0.00031 0.00000 0.06450 0.06718 -1.50739 D50 0.00731 0.00067 0.00000 0.13659 0.13696 0.14426 D51 -2.16508 0.00047 0.00000 0.13947 0.14086 -2.02422 D52 2.08382 0.00094 0.00000 0.16631 0.16644 2.25025 D53 2.19716 -0.00044 0.00000 0.12283 0.12478 2.32194 D54 0.02478 -0.00064 0.00000 0.12571 0.12868 0.15346 D55 -2.00951 -0.00016 0.00000 0.15255 0.15426 -1.85525 D56 -2.06508 -0.00014 0.00000 0.12502 0.12582 -1.93926 D57 2.04572 -0.00034 0.00000 0.12790 0.12973 2.17545 D58 0.01142 0.00014 0.00000 0.15474 0.15530 0.16673 D59 -0.58969 0.00064 0.00000 0.16947 0.17365 -0.41605 D60 1.61871 0.00065 0.00000 0.14341 0.14531 1.76402 D61 -2.60867 0.00023 0.00000 0.13382 0.13732 -2.47136 Item Value Threshold Converged? Maximum Force 0.009558 0.000450 NO RMS Force 0.001362 0.000300 NO Maximum Displacement 0.299494 0.001800 NO RMS Displacement 0.066688 0.001200 NO Predicted change in Energy=-3.268357D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393221 0.986982 0.711162 2 6 0 -1.383725 1.011125 -0.708799 3 6 0 -0.183168 1.307011 -1.343979 4 6 0 -0.204425 1.292401 1.366007 5 1 0 -2.257454 0.578135 1.255010 6 1 0 -2.250940 0.640871 -1.275763 7 1 0 -0.082935 1.151926 -2.431090 8 1 0 -0.105809 1.108908 2.448821 9 6 0 0.065557 -1.511123 1.132273 10 6 0 0.958100 -0.426406 0.655321 11 6 0 0.922207 -0.468331 -0.751692 12 6 0 -0.023461 -1.563242 -1.137619 13 8 0 -0.515030 -2.161840 0.038934 14 1 0 1.800397 -0.069565 1.258614 15 1 0 1.728191 -0.200894 -1.440112 16 8 0 -0.423849 -1.996859 -2.206056 17 8 0 -0.276967 -1.944139 2.220509 18 6 0 0.683485 2.331854 0.784180 19 1 0 1.715329 2.277773 1.222995 20 1 0 0.264718 3.332958 1.090984 21 6 0 0.776989 2.265557 -0.733851 22 1 0 1.842760 2.017314 -0.981655 23 1 0 0.574665 3.281759 -1.174212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420198 0.000000 3 C 2.406294 1.390086 0.000000 4 C 1.391164 2.403057 2.710108 0.000000 5 H 1.099921 2.192585 3.404213 2.176562 0.000000 6 H 2.191653 1.100272 2.173495 3.404653 2.531558 7 H 3.408490 2.162906 1.102682 3.801636 4.317997 8 H 2.166046 3.407814 3.798758 1.102671 2.517237 9 C 2.923336 3.442629 3.759730 2.826175 3.126730 10 C 2.743993 3.067811 2.881741 2.193362 3.421771 11 C 3.101465 2.740064 2.173591 2.975588 3.902843 12 C 3.434803 2.943054 2.882090 3.802050 3.911635 13 O 3.337393 3.373640 3.749068 3.713406 3.467325 14 H 3.408107 3.895797 3.550068 2.426066 4.109219 15 H 3.972687 3.418747 2.436455 3.720113 4.874006 16 O 4.284057 3.494439 3.422961 4.860762 4.687395 17 O 3.480750 4.305734 4.825386 3.348227 3.349087 18 C 2.475222 2.871701 2.516039 1.485722 3.456347 19 H 3.404585 3.865276 3.337069 2.162606 4.321203 20 H 2.897694 3.368604 3.199080 2.111778 3.738624 21 C 2.903899 2.498582 1.487605 2.513883 4.001351 22 H 3.794573 3.390733 2.177199 3.198121 4.887296 23 H 3.562753 3.034415 2.121971 3.319222 4.607776 6 7 8 9 10 6 H 0.000000 7 H 2.509224 0.000000 8 H 4.323561 4.880154 0.000000 9 C 3.974402 4.451004 2.937214 0.000000 10 C 3.894368 3.619505 2.589543 1.483485 0.000000 11 C 3.402035 2.540851 3.713191 2.317453 1.408095 12 C 3.136695 3.008112 4.473222 2.272235 2.338908 13 O 3.549225 4.155571 4.083236 1.398537 2.358343 14 H 4.831265 4.318900 2.537521 2.259141 1.095792 15 H 4.070512 2.468266 4.494768 3.331399 2.243822 16 O 3.340857 3.175171 5.604892 3.408797 3.544515 17 O 4.775224 5.591121 3.066352 1.220280 2.505737 18 C 3.964044 3.509643 2.211247 3.907873 2.774890 19 H 4.965333 4.225355 2.487054 4.133486 2.865001 20 H 4.379197 4.157255 2.631998 4.848349 3.847519 21 C 3.478740 2.204600 3.499511 4.272221 3.034678 22 H 4.328912 2.560871 4.048492 4.480737 3.071495 23 H 3.868934 2.558978 4.279100 5.343293 4.152674 11 12 13 14 15 11 C 0.000000 12 C 1.497350 0.000000 13 O 2.357693 1.408630 0.000000 14 H 2.229700 3.361467 3.350588 0.000000 15 H 1.093186 2.239594 3.326399 2.702884 0.000000 16 O 2.502686 1.220611 2.252890 4.545951 2.905759 17 O 3.528456 3.389155 2.205297 2.958835 4.523241 18 C 3.202644 4.400552 4.710109 2.690612 3.528980 19 H 3.474121 4.832110 5.107511 2.349149 3.638145 20 H 4.275225 5.387253 5.648684 3.736787 4.586536 21 C 2.737801 3.932359 4.676362 3.235750 2.736233 22 H 2.660589 4.040728 4.905722 3.061970 2.267985 23 H 3.789787 4.881918 5.682599 4.318846 3.678341 16 17 18 19 20 16 O 0.000000 17 O 4.429315 0.000000 18 C 5.376379 4.611900 0.000000 19 H 5.882767 4.773763 1.122580 0.000000 20 H 6.304883 5.423744 1.127699 1.798643 0.000000 21 C 4.666646 5.249820 1.522353 2.170226 2.175268 22 H 4.769723 5.517264 2.135656 2.223636 2.918385 23 H 5.470424 6.289627 2.179326 2.838258 2.286876 21 22 23 21 C 0.000000 22 H 1.122007 0.000000 23 H 1.125841 1.801101 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.885062 -0.662509 1.454628 2 6 0 0.874124 0.757326 1.424449 3 6 0 1.285517 1.383909 0.253770 4 6 0 1.337304 -1.324944 0.317968 5 1 0 0.396538 -1.205420 2.277075 6 1 0 0.395464 1.325802 2.235817 7 1 0 1.115047 2.464973 0.119051 8 1 0 1.193413 -2.413559 0.217494 9 6 0 -1.423813 -1.170714 -0.264885 10 6 0 -0.258988 -0.676796 -1.039453 11 6 0 -0.340283 0.728928 -1.031638 12 6 0 -1.543007 1.097941 -0.219639 13 8 0 -2.162562 -0.087570 0.221895 14 1 0 0.204494 -1.281609 -1.826947 15 1 0 -0.002389 1.413316 -1.814259 16 8 0 -2.045399 2.159612 0.112548 17 8 0 -1.864525 -2.265499 0.045438 18 6 0 2.453987 -0.727359 -0.458743 19 1 0 2.526145 -1.181444 -1.482845 20 1 0 3.409752 -1.001295 0.073400 21 6 0 2.360059 0.786918 -0.584041 22 1 0 2.225698 1.013433 -1.674700 23 1 0 3.335965 1.257275 -0.277628 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2570278 0.8476530 0.6469162 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 467.7758410090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 -0.006015 -0.004622 -0.018880 Ang= -2.33 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) = -0.493345760075E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-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 0.003906604 -0.001632317 -0.018345773 2 6 0.002725701 -0.001152294 0.018284396 3 6 -0.002756026 0.001224018 -0.003971619 4 6 -0.007366331 0.001949031 0.001349066 5 1 0.000420892 -0.000135128 -0.000967263 6 1 0.000519262 -0.000037354 0.000921622 7 1 -0.000474677 0.000295511 -0.000314462 8 1 0.000481802 -0.000860172 -0.000621706 9 6 -0.002378750 0.002169901 0.009278281 10 6 0.006943798 -0.002513656 -0.006486236 11 6 -0.000910380 -0.003495421 0.003526516 12 6 0.001726653 0.006668121 0.000378813 13 8 -0.003542465 -0.005167807 -0.014638156 14 1 -0.003276660 0.000444764 -0.000081128 15 1 -0.001034688 0.003522625 0.000894486 16 8 -0.000079970 -0.001629828 0.003990503 17 8 0.001837451 0.000509149 0.006660277 18 6 0.001946625 0.002741898 0.000399308 19 1 -0.000722056 -0.001426506 0.000980987 20 1 0.000167555 -0.000315182 -0.000384008 21 6 0.003197930 0.001217729 0.004373853 22 1 -0.000817181 -0.002069865 -0.005965106 23 1 -0.000515089 -0.000307218 0.000737350 ------------------------------------------------------------------- Cartesian Forces: Max 0.018345773 RMS 0.004639689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017823541 RMS 0.002693957 Search for a saddle point. Step number 19 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10494 -0.00993 0.00130 0.00776 0.01175 Eigenvalues --- 0.01309 0.01519 0.01564 0.02059 0.02439 Eigenvalues --- 0.02555 0.02703 0.02868 0.03325 0.03477 Eigenvalues --- 0.04352 0.04677 0.04881 0.05147 0.05491 Eigenvalues --- 0.05806 0.06027 0.06264 0.08013 0.08527 Eigenvalues --- 0.09380 0.09706 0.10307 0.11767 0.12621 Eigenvalues --- 0.13270 0.13540 0.14510 0.15251 0.17403 Eigenvalues --- 0.18588 0.20962 0.22614 0.26976 0.27618 Eigenvalues --- 0.31288 0.32743 0.33536 0.37700 0.38345 Eigenvalues --- 0.39712 0.39838 0.40104 0.40257 0.40831 Eigenvalues --- 0.41140 0.42042 0.42812 0.43475 0.48149 Eigenvalues --- 0.66048 0.79176 0.79344 0.95101 0.98676 Eigenvalues --- 1.15067 1.45878 1.46380 Eigenvectors required to have negative eigenvalues: D32 D42 D10 D40 D13 1 0.22844 0.22513 -0.20988 -0.20831 0.20662 D33 R1 D6 D28 D39 1 -0.20219 -0.20218 0.20102 0.19984 -0.19829 RFO step: Lambda0=2.982516976D-06 Lambda=-1.04551230D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.513 Iteration 1 RMS(Cart)= 0.04103408 RMS(Int)= 0.00544754 Iteration 2 RMS(Cart)= 0.00944528 RMS(Int)= 0.00025622 Iteration 3 RMS(Cart)= 0.00001598 RMS(Int)= 0.00025598 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00025598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68379 -0.01782 0.00000 -0.05401 -0.05390 2.62988 R2 2.62892 -0.00243 0.00000 0.00266 0.00272 2.63164 R3 2.07855 -0.00076 0.00000 0.00114 0.00114 2.07969 R4 2.62688 -0.00208 0.00000 0.00236 0.00240 2.62928 R5 2.07921 -0.00087 0.00000 0.00143 0.00143 2.08064 R6 2.08377 0.00023 0.00000 -0.00136 -0.00136 2.08240 R7 2.81117 0.00053 0.00000 0.00010 0.00004 2.81121 R8 2.08375 -0.00042 0.00000 -0.00199 -0.00199 2.08175 R9 2.80761 0.00217 0.00000 0.00115 0.00112 2.80873 R10 2.80338 0.00351 0.00000 0.01754 0.01755 2.82093 R11 2.64285 0.01121 0.00000 0.01305 0.01292 2.65577 R12 2.30599 0.00524 0.00000 0.00211 0.00211 2.30811 R13 2.66091 -0.00235 0.00000 -0.00450 -0.00406 2.65686 R14 2.07075 -0.00277 0.00000 -0.00404 -0.00394 2.06681 R15 2.82958 -0.00269 0.00000 -0.01161 -0.01154 2.81804 R16 2.06582 0.00204 0.00000 -0.00068 -0.00043 2.06539 R17 2.66192 -0.00150 0.00000 0.00878 0.00869 2.67061 R18 2.30662 -0.00289 0.00000 -0.00071 -0.00071 2.30592 R19 4.43925 0.00039 0.00000 0.26630 0.26621 4.70546 R20 4.28587 -0.00144 0.00000 0.01762 0.01764 4.30351 R21 2.12137 0.00026 0.00000 0.00039 0.00033 2.12170 R22 2.13104 -0.00045 0.00000 -0.00002 -0.00002 2.13102 R23 2.87683 0.00066 0.00000 -0.00078 -0.00119 2.87564 R24 2.12029 -0.00087 0.00000 0.00356 0.00344 2.12372 R25 2.12753 -0.00047 0.00000 -0.00003 -0.00003 2.12750 A1 2.05013 0.00257 0.00000 0.00596 0.00589 2.05603 A2 2.10126 -0.00197 0.00000 0.00063 0.00062 2.10188 A3 2.11799 -0.00056 0.00000 -0.00777 -0.00774 2.11024 A4 2.05585 0.00264 0.00000 0.01117 0.01109 2.06694 A5 2.09927 -0.00177 0.00000 0.00041 0.00044 2.09971 A6 2.11401 -0.00085 0.00000 -0.01178 -0.01173 2.10228 A7 2.09330 0.00016 0.00000 0.00370 0.00376 2.09706 A8 2.10271 -0.00033 0.00000 -0.00438 -0.00456 2.09815 A9 2.02228 0.00048 0.00000 0.00685 0.00684 2.02912 A10 2.09686 0.00023 0.00000 0.00468 0.00479 2.10164 A11 2.07140 0.00071 0.00000 -0.00867 -0.00878 2.06262 A12 2.03480 -0.00014 0.00000 0.00413 0.00413 2.03893 A13 1.91626 -0.00471 0.00000 -0.00851 -0.00856 1.90770 A14 2.36751 -0.00273 0.00000 -0.02467 -0.02468 2.34283 A15 1.99934 0.00744 0.00000 0.03303 0.03300 2.03234 A16 1.85892 0.00292 0.00000 0.00610 0.00592 1.86484 A17 2.12184 -0.00360 0.00000 -0.03810 -0.03846 2.08337 A18 2.18881 0.00170 0.00000 0.02322 0.02372 2.21254 A19 1.87068 -0.00009 0.00000 -0.00155 -0.00181 1.86888 A20 2.21827 0.00083 0.00000 0.00010 0.00096 2.21923 A21 2.07398 -0.00054 0.00000 -0.00494 -0.00562 2.06836 A22 1.89216 0.00342 0.00000 0.01012 0.01012 1.90228 A23 2.33580 0.00183 0.00000 0.01617 0.01607 2.35188 A24 2.05520 -0.00525 0.00000 -0.02643 -0.02652 2.02868 A25 1.88639 -0.00153 0.00000 -0.00562 -0.00581 1.88058 A26 1.86420 -0.00059 0.00000 -0.03648 -0.03631 1.82789 A27 1.72057 0.00383 0.00000 0.04059 0.04125 1.76182 A28 1.94179 0.00066 0.00000 0.01747 0.01791 1.95970 A29 1.86776 0.00151 0.00000 -0.00929 -0.00946 1.85830 A30 1.97876 -0.00307 0.00000 -0.00514 -0.00529 1.97347 A31 1.85225 0.00005 0.00000 0.00490 0.00500 1.85725 A32 1.90841 0.00152 0.00000 -0.00415 -0.00467 1.90374 A33 1.91002 -0.00052 0.00000 -0.00350 -0.00329 1.90673 A34 1.65826 0.00082 0.00000 -0.05937 -0.05950 1.59875 A35 1.97947 -0.00061 0.00000 -0.00118 -0.00111 1.97836 A36 1.96053 -0.00330 0.00000 -0.02052 -0.02027 1.94026 A37 1.88094 0.00020 0.00000 -0.00395 -0.00413 1.87680 A38 1.86315 0.00400 0.00000 0.03456 0.03397 1.89712 A39 1.91738 -0.00056 0.00000 -0.00818 -0.00806 1.90932 A40 1.85878 0.00033 0.00000 -0.00092 -0.00083 1.85795 A41 1.78550 -0.00328 0.00000 -0.01628 -0.01646 1.76903 D1 0.02539 0.00048 0.00000 -0.00318 -0.00317 0.02222 D2 2.98964 0.00049 0.00000 -0.00558 -0.00566 2.98398 D3 -2.94083 0.00026 0.00000 0.00506 0.00518 -2.93565 D4 0.02343 0.00028 0.00000 0.00266 0.00268 0.02611 D5 -2.94454 0.00096 0.00000 0.01038 0.01052 -2.93403 D6 0.63044 -0.00104 0.00000 0.00907 0.00923 0.63967 D7 0.01989 0.00104 0.00000 0.00297 0.00303 0.02292 D8 -2.68831 -0.00097 0.00000 0.00167 0.00174 -2.68657 D9 2.94103 -0.00005 0.00000 -0.00945 -0.00960 2.93143 D10 -0.59529 0.00095 0.00000 0.01004 0.00991 -0.58538 D11 -0.02166 0.00003 0.00000 -0.00837 -0.00840 -0.03006 D12 2.72521 0.00103 0.00000 0.01113 0.01110 2.73631 D13 0.48144 -0.00239 0.00000 -0.02533 -0.02517 0.45627 D14 2.59605 -0.00006 0.00000 0.00387 0.00337 2.59943 D15 -1.64501 -0.00142 0.00000 -0.01140 -0.01139 -1.65640 D16 -3.03954 -0.00148 0.00000 -0.00714 -0.00694 -3.04648 D17 -0.92493 0.00084 0.00000 0.02205 0.02160 -0.90332 D18 1.11719 -0.00052 0.00000 0.00679 0.00684 1.12403 D19 -2.85772 0.00238 0.00000 -0.02135 -0.02103 -2.87874 D20 1.40940 0.00110 0.00000 -0.03101 -0.03090 1.37850 D21 -0.69817 0.00259 0.00000 -0.01712 -0.01726 -0.71543 D22 0.70207 0.00036 0.00000 -0.02288 -0.02258 0.67948 D23 -1.31401 -0.00092 0.00000 -0.03254 -0.03245 -1.34646 D24 2.86161 0.00058 0.00000 -0.01866 -0.01882 2.84279 D25 -0.02570 0.00076 0.00000 0.02683 0.02697 0.00127 D26 -2.69705 -0.00196 0.00000 0.03487 0.03438 -2.66267 D27 3.12992 0.00031 0.00000 0.04184 0.04200 -3.11127 D28 0.45858 -0.00241 0.00000 0.04988 0.04940 0.50798 D29 0.01655 -0.00099 0.00000 -0.03605 -0.03595 -0.01940 D30 -3.13582 -0.00072 0.00000 -0.04802 -0.04842 3.09894 D31 0.02369 -0.00019 0.00000 -0.00720 -0.00731 0.01637 D32 -2.59558 -0.00037 0.00000 0.00718 0.00733 -2.58825 D33 2.67185 0.00084 0.00000 -0.03717 -0.03761 2.63424 D34 0.05258 0.00067 0.00000 -0.02279 -0.02297 0.02962 D35 -2.33152 0.00211 0.00000 -0.06488 -0.06490 -2.39643 D36 1.37224 -0.00105 0.00000 -0.04566 -0.04563 1.32661 D37 -0.01458 -0.00033 0.00000 -0.01422 -0.01435 -0.02893 D38 3.11917 0.00049 0.00000 -0.03684 -0.03709 3.08208 D39 2.65550 0.00030 0.00000 -0.02553 -0.02531 2.63020 D40 -0.49393 0.00112 0.00000 -0.04816 -0.04805 -0.54197 D41 -1.14967 0.00035 0.00000 -0.04292 -0.04306 -1.19273 D42 2.56720 -0.00002 0.00000 -0.02817 -0.02824 2.53896 D43 -0.00156 0.00078 0.00000 0.03089 0.03114 0.02958 D44 -3.13676 0.00008 0.00000 0.04914 0.04896 -3.08780 D45 0.21662 -0.00520 0.00000 0.05524 0.05448 0.27110 D46 -0.56284 -0.00183 0.00000 0.06052 0.06158 -0.50126 D47 0.69165 -0.00286 0.00000 -0.05538 -0.05516 0.63649 D48 2.71728 -0.00069 0.00000 -0.05467 -0.05421 2.66306 D49 -1.50739 -0.00050 0.00000 -0.05821 -0.05775 -1.56514 D50 0.14426 -0.00051 0.00000 0.02460 0.02464 0.16890 D51 -2.02422 0.00118 0.00000 0.02633 0.02629 -1.99792 D52 2.25025 -0.00108 0.00000 0.01286 0.01290 2.26316 D53 2.32194 -0.00071 0.00000 0.04055 0.04065 2.36259 D54 0.15346 0.00099 0.00000 0.04228 0.04230 0.19576 D55 -1.85525 -0.00127 0.00000 0.02881 0.02891 -1.82634 D56 -1.93926 -0.00008 0.00000 0.04214 0.04219 -1.89707 D57 2.17545 0.00161 0.00000 0.04387 0.04385 2.21929 D58 0.16673 -0.00065 0.00000 0.03040 0.03046 0.19719 D59 -0.41605 -0.00373 0.00000 -0.05519 -0.05505 -0.47110 D60 1.76402 -0.00382 0.00000 -0.04553 -0.04585 1.71817 D61 -2.47136 -0.00235 0.00000 -0.03852 -0.03866 -2.51001 Item Value Threshold Converged? Maximum Force 0.017824 0.000450 NO RMS Force 0.002694 0.000300 NO Maximum Displacement 0.150954 0.001800 NO RMS Displacement 0.042137 0.001200 NO Predicted change in Energy=-2.870874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346796 0.963876 0.696256 2 6 0 -1.351342 0.999009 -0.694969 3 6 0 -0.169915 1.326029 -1.353118 4 6 0 -0.160334 1.286257 1.350262 5 1 0 -2.194280 0.526607 1.245546 6 1 0 -2.214710 0.611449 -1.257687 7 1 0 -0.081283 1.172098 -2.440669 8 1 0 -0.045516 1.087197 2.427644 9 6 0 0.023508 -1.545494 1.140800 10 6 0 0.922309 -0.445991 0.680783 11 6 0 0.899918 -0.462575 -0.724889 12 6 0 -0.028632 -1.554910 -1.135253 13 8 0 -0.518812 -2.200929 0.022155 14 1 0 1.752484 -0.129527 1.318637 15 1 0 1.713212 -0.187655 -1.401299 16 8 0 -0.451809 -1.966877 -2.203048 17 8 0 -0.335978 -1.950356 2.235638 18 6 0 0.690882 2.358692 0.771948 19 1 0 1.727900 2.357654 1.202269 20 1 0 0.221153 3.338091 1.074947 21 6 0 0.782114 2.294372 -0.745676 22 1 0 1.842097 2.056003 -1.033084 23 1 0 0.555245 3.309156 -1.177209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391675 0.000000 3 C 2.390845 1.391356 0.000000 4 C 1.392604 2.384109 2.703690 0.000000 5 H 1.100524 2.167788 3.389718 2.173699 0.000000 6 H 2.166880 1.101027 2.168160 3.387805 2.504753 7 H 3.388979 2.165752 1.101961 3.793473 4.297627 8 H 2.169387 3.385803 3.790340 1.101617 2.515711 9 C 2.893491 3.425603 3.808239 2.845433 3.036965 10 C 2.671479 3.024931 2.910286 2.149652 3.313311 11 C 3.016975 2.684268 2.176768 2.913555 3.799363 12 C 3.381754 2.909624 2.892617 3.777216 3.832877 13 O 3.340053 3.383338 3.801650 3.748712 3.426855 14 H 3.344909 3.868066 3.598963 2.379982 4.001599 15 H 3.884509 3.361334 2.416553 3.640560 4.773306 16 O 4.218563 3.446729 3.412488 4.826370 4.598529 17 O 3.447346 4.279973 4.862247 3.360120 3.250987 18 C 2.470501 2.858542 2.514612 1.486316 3.450361 19 H 3.413564 3.863567 3.346036 2.176056 4.328752 20 H 2.870325 3.328159 3.177551 2.105078 3.710506 21 C 2.895107 2.496431 1.487627 2.509474 3.993604 22 H 3.788455 3.380770 2.164134 3.206646 4.880937 23 H 3.553585 3.033876 2.118866 3.315461 4.601326 6 7 8 9 10 6 H 0.000000 7 H 2.503056 0.000000 8 H 4.302720 4.869184 0.000000 9 C 3.926164 4.497023 2.931177 0.000000 10 C 3.836239 3.656347 2.517712 1.492771 0.000000 11 C 3.337411 2.564920 3.637871 2.328434 1.405948 12 C 3.080103 3.023815 4.435679 2.276670 2.330660 13 O 3.524703 4.199315 4.101483 1.405373 2.364408 14 H 4.788018 4.380560 2.437851 2.241863 1.093709 15 H 4.010955 2.479804 4.402179 3.340823 2.242171 16 O 3.263325 3.169687 5.561991 3.403646 3.538047 17 O 4.721842 5.628716 3.057444 1.221398 2.502793 18 C 3.951550 3.510720 2.213664 3.977954 2.815692 19 H 4.964352 4.236706 2.502121 4.259495 2.963335 20 H 4.336956 4.140356 2.639587 4.888027 3.868626 21 C 3.474959 2.208609 3.494596 4.344979 3.092577 22 H 4.312176 2.542041 4.059347 4.582993 3.169121 23 H 3.867395 2.562911 4.277029 5.405880 4.205711 11 12 13 14 15 11 C 0.000000 12 C 1.491241 0.000000 13 O 2.364899 1.413227 0.000000 14 H 2.239149 3.350473 3.336219 0.000000 15 H 1.092959 2.230289 3.325873 2.720841 0.000000 16 O 2.505004 1.220238 2.238481 4.542800 2.914747 17 O 3.536333 3.407895 2.235111 2.918558 4.531403 18 C 3.200589 4.412641 4.776578 2.759909 3.500292 19 H 3.514710 4.884421 5.217381 2.490023 3.641069 20 H 4.259718 5.374833 5.686533 3.798517 4.559487 21 C 2.759541 3.952980 4.742331 3.328406 2.730795 22 H 2.706644 4.068016 4.980853 3.211722 2.277322 23 H 3.814361 4.899164 5.740480 4.414427 3.690364 16 17 18 19 20 16 O 0.000000 17 O 4.440228 0.000000 18 C 5.372792 4.665268 0.000000 19 H 5.920210 4.887371 1.122756 0.000000 20 H 6.272225 5.442910 1.127686 1.802152 0.000000 21 C 4.669555 5.306230 1.521724 2.166334 2.172256 22 H 4.776440 5.610656 2.162188 2.258503 2.952119 23 H 5.468366 6.332793 2.172785 2.818225 2.276986 21 22 23 21 C 0.000000 22 H 1.123827 0.000000 23 H 1.125823 1.801986 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831120 -0.667133 1.415292 2 6 0 0.863367 0.724084 1.399991 3 6 0 1.336259 1.363115 0.258114 4 6 0 1.301962 -1.340160 0.290709 5 1 0 0.290953 -1.203438 2.210119 6 1 0 0.368876 1.300071 2.197473 7 1 0 1.193192 2.448421 0.131781 8 1 0 1.120600 -2.420069 0.170438 9 6 0 -1.484082 -1.144218 -0.253395 10 6 0 -0.280380 -0.695632 -1.013814 11 6 0 -0.301713 0.710147 -1.018209 12 6 0 -1.503338 1.132345 -0.242550 13 8 0 -2.204490 -0.018860 0.182098 14 1 0 0.139497 -1.346436 -1.786055 15 1 0 0.072900 1.373544 -1.801872 16 8 0 -1.967088 2.205711 0.106450 17 8 0 -1.929572 -2.234217 0.071035 18 6 0 2.472623 -0.772581 -0.428000 19 1 0 2.603412 -1.220581 -1.449162 20 1 0 3.385168 -1.063921 0.167027 21 6 0 2.418147 0.743015 -0.553076 22 1 0 2.315371 1.011374 -1.639541 23 1 0 3.395446 1.182070 -0.207251 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2724070 0.8452421 0.6410649 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 467.9632182146 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.001808 0.004520 0.012500 Ang= 1.54 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) = -0.497608675383E-01 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003879417 -0.002486334 0.003777895 2 6 -0.004060000 -0.000715944 -0.005550683 3 6 0.002759646 -0.002869847 -0.002461309 4 6 0.000923830 -0.001786290 0.005174174 5 1 -0.000300797 0.000238919 0.000267839 6 1 -0.000226501 0.000096132 -0.000111690 7 1 -0.000263142 0.000216813 -0.000320407 8 1 -0.000651580 0.000758393 0.000839326 9 6 -0.002591943 0.003664790 0.002443329 10 6 0.002307783 -0.000574408 0.003681217 11 6 0.000738357 -0.001039183 -0.004912811 12 6 -0.003435351 0.002182788 0.002327798 13 8 0.001093188 0.001132856 -0.003255518 14 1 0.000597248 0.001095261 -0.001349029 15 1 0.000367132 0.002674198 0.001160067 16 8 0.001370741 -0.001391483 0.000561800 17 8 0.001440475 -0.001032812 -0.001012300 18 6 0.003468257 0.002096278 -0.000881477 19 1 -0.001721792 -0.002514717 0.001557593 20 1 0.000838576 0.000183458 -0.000145964 21 6 0.002580245 0.000987967 0.000237509 22 1 -0.001413018 -0.001065110 -0.002381915 23 1 0.000058064 0.000148273 0.000354555 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550683 RMS 0.002123110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006847365 RMS 0.001532497 Search for a saddle point. Step number 20 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10507 0.00059 0.00128 0.00771 0.01175 Eigenvalues --- 0.01304 0.01513 0.01706 0.02061 0.02483 Eigenvalues --- 0.02559 0.02708 0.02874 0.03323 0.03488 Eigenvalues --- 0.04348 0.04681 0.04883 0.05160 0.05568 Eigenvalues --- 0.05812 0.06043 0.06263 0.08018 0.08504 Eigenvalues --- 0.09479 0.09719 0.10300 0.11751 0.12738 Eigenvalues --- 0.13259 0.13667 0.14523 0.15256 0.17400 Eigenvalues --- 0.18651 0.21058 0.22689 0.27383 0.27779 Eigenvalues --- 0.31321 0.32794 0.34781 0.37785 0.38335 Eigenvalues --- 0.39750 0.39839 0.40110 0.40325 0.40834 Eigenvalues --- 0.41139 0.42070 0.42866 0.43505 0.48499 Eigenvalues --- 0.66264 0.79280 0.79959 0.95462 0.98664 Eigenvalues --- 1.15394 1.45955 1.46419 Eigenvectors required to have negative eigenvalues: D32 D42 D40 D33 D10 1 0.22911 0.21834 -0.21227 -0.21033 -0.20929 D13 R1 D28 D6 D39 1 0.20375 -0.20311 0.20172 0.20160 -0.19992 RFO step: Lambda0=8.306024529D-06 Lambda=-2.57876671D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.677 Iteration 1 RMS(Cart)= 0.02849960 RMS(Int)= 0.00699067 Iteration 2 RMS(Cart)= 0.01056811 RMS(Int)= 0.00012827 Iteration 3 RMS(Cart)= 0.00002499 RMS(Int)= 0.00012749 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62988 0.00685 0.00000 0.00144 0.00152 2.63140 R2 2.63164 0.00521 0.00000 0.00052 0.00053 2.63217 R3 2.07969 0.00027 0.00000 0.00013 0.00013 2.07982 R4 2.62928 0.00452 0.00000 0.00227 0.00233 2.63161 R5 2.08064 0.00020 0.00000 -0.00019 -0.00019 2.08045 R6 2.08240 0.00026 0.00000 0.00038 0.00038 2.08278 R7 2.81121 0.00423 0.00000 0.00375 0.00376 2.81497 R8 2.08175 0.00062 0.00000 0.00044 0.00044 2.08220 R9 2.80873 0.00554 0.00000 0.00299 0.00292 2.81165 R10 2.82093 -0.00107 0.00000 -0.00477 -0.00476 2.81617 R11 2.65577 0.00065 0.00000 0.00744 0.00739 2.66316 R12 2.30811 -0.00099 0.00000 -0.00054 -0.00054 2.30757 R13 2.65686 0.00401 0.00000 0.00211 0.00232 2.65918 R14 2.06681 -0.00123 0.00000 0.00041 0.00042 2.06723 R15 2.81804 -0.00092 0.00000 -0.00141 -0.00139 2.81665 R16 2.06539 -0.00073 0.00000 0.00081 0.00098 2.06638 R17 2.67061 -0.00288 0.00000 -0.00251 -0.00255 2.66806 R18 2.30592 -0.00050 0.00000 0.00031 0.00031 2.30622 R19 4.70546 -0.00298 0.00000 -0.28009 -0.28009 4.42537 R20 4.30351 -0.00386 0.00000 -0.06068 -0.06070 4.24282 R21 2.12170 -0.00021 0.00000 -0.00082 -0.00079 2.12092 R22 2.13102 -0.00023 0.00000 -0.00181 -0.00181 2.12921 R23 2.87564 0.00267 0.00000 0.00092 0.00068 2.87632 R24 2.12372 -0.00092 0.00000 -0.00065 -0.00079 2.12294 R25 2.12750 -0.00001 0.00000 -0.00051 -0.00051 2.12699 A1 2.05603 -0.00054 0.00000 0.00301 0.00287 2.05890 A2 2.10188 0.00050 0.00000 -0.00024 -0.00018 2.10170 A3 2.11024 0.00012 0.00000 -0.00157 -0.00153 2.10872 A4 2.06694 -0.00024 0.00000 -0.00037 -0.00045 2.06649 A5 2.09971 0.00018 0.00000 0.00067 0.00070 2.10041 A6 2.10228 0.00017 0.00000 0.00052 0.00055 2.10283 A7 2.09706 -0.00055 0.00000 -0.00280 -0.00274 2.09432 A8 2.09815 0.00035 0.00000 0.00051 0.00035 2.09850 A9 2.02912 0.00003 0.00000 -0.00150 -0.00147 2.02765 A10 2.10164 0.00008 0.00000 -0.00241 -0.00236 2.09929 A11 2.06262 -0.00024 0.00000 0.01228 0.01201 2.07463 A12 2.03893 0.00019 0.00000 -0.00305 -0.00300 2.03593 A13 1.90770 -0.00043 0.00000 -0.00346 -0.00352 1.90418 A14 2.34283 0.00066 0.00000 0.00418 0.00412 2.34694 A15 2.03234 -0.00020 0.00000 -0.00023 -0.00030 2.03204 A16 1.86484 -0.00055 0.00000 0.00318 0.00311 1.86795 A17 2.08337 -0.00014 0.00000 0.01756 0.01746 2.10083 A18 2.21254 0.00094 0.00000 -0.01146 -0.01144 2.20109 A19 1.86888 -0.00073 0.00000 -0.00097 -0.00104 1.86784 A20 2.21923 -0.00004 0.00000 -0.00664 -0.00637 2.21287 A21 2.06836 0.00076 0.00000 0.01434 0.01406 2.08242 A22 1.90228 0.00057 0.00000 0.00048 0.00041 1.90269 A23 2.35188 0.00030 0.00000 -0.00010 -0.00020 2.35168 A24 2.02868 -0.00084 0.00000 0.00023 0.00013 2.02881 A25 1.88058 0.00113 0.00000 0.00146 0.00140 1.88198 A26 1.82789 -0.00391 0.00000 0.02538 0.02522 1.85311 A27 1.76182 -0.00262 0.00000 0.00784 0.00817 1.76999 A28 1.95970 -0.00025 0.00000 -0.02517 -0.02491 1.93479 A29 1.85830 -0.00016 0.00000 0.01119 0.01121 1.86951 A30 1.97347 0.00094 0.00000 0.00321 0.00285 1.97632 A31 1.85725 0.00006 0.00000 0.00210 0.00210 1.85936 A32 1.90374 -0.00004 0.00000 0.00952 0.00942 1.91316 A33 1.90673 -0.00063 0.00000 -0.00047 -0.00034 1.90639 A34 1.59875 -0.00142 0.00000 0.06618 0.06613 1.66488 A35 1.97836 0.00030 0.00000 0.00250 0.00234 1.98071 A36 1.94026 -0.00094 0.00000 -0.01341 -0.01319 1.92707 A37 1.87680 0.00056 0.00000 0.00195 0.00193 1.87874 A38 1.89712 0.00120 0.00000 0.00882 0.00857 1.90570 A39 1.90932 -0.00068 0.00000 -0.00193 -0.00177 1.90755 A40 1.85795 -0.00053 0.00000 0.00199 0.00206 1.86001 A41 1.76903 -0.00283 0.00000 0.00311 0.00288 1.77192 D1 0.02222 -0.00030 0.00000 -0.00146 -0.00149 0.02072 D2 2.98398 0.00036 0.00000 0.00371 0.00367 2.98765 D3 -2.93565 -0.00084 0.00000 -0.00851 -0.00853 -2.94418 D4 0.02611 -0.00017 0.00000 -0.00334 -0.00336 0.02274 D5 -2.93403 -0.00071 0.00000 -0.00495 -0.00494 -2.93897 D6 0.63967 -0.00085 0.00000 -0.02170 -0.02173 0.61794 D7 0.02292 -0.00013 0.00000 0.00228 0.00227 0.02520 D8 -2.68657 -0.00027 0.00000 -0.01447 -0.01452 -2.70108 D9 2.93143 0.00088 0.00000 0.01488 0.01485 2.94628 D10 -0.58538 0.00035 0.00000 0.00295 0.00293 -0.58245 D11 -0.03006 0.00021 0.00000 0.00969 0.00966 -0.02040 D12 2.73631 -0.00032 0.00000 -0.00224 -0.00226 2.73406 D13 0.45627 0.00035 0.00000 0.02129 0.02139 0.47765 D14 2.59943 0.00144 0.00000 0.02452 0.02432 2.62374 D15 -1.65640 0.00062 0.00000 0.02079 0.02079 -1.63561 D16 -3.04648 -0.00028 0.00000 0.00952 0.00962 -3.03686 D17 -0.90332 0.00081 0.00000 0.01275 0.01255 -0.89077 D18 1.12403 -0.00001 0.00000 0.00902 0.00903 1.13306 D19 -2.87874 0.00035 0.00000 0.04997 0.05006 -2.82868 D20 1.37850 0.00050 0.00000 0.05405 0.05412 1.43262 D21 -0.71543 0.00084 0.00000 0.04534 0.04532 -0.67011 D22 0.67948 0.00024 0.00000 0.03383 0.03389 0.71337 D23 -1.34646 0.00039 0.00000 0.03792 0.03795 -1.30851 D24 2.84279 0.00073 0.00000 0.02921 0.02915 2.87195 D25 0.00127 0.00035 0.00000 -0.01427 -0.01424 -0.01296 D26 -2.66267 -0.00038 0.00000 -0.02674 -0.02697 -2.68964 D27 -3.11127 -0.00086 0.00000 -0.03633 -0.03626 3.13566 D28 0.50798 -0.00159 0.00000 -0.04880 -0.04900 0.45898 D29 -0.01940 -0.00045 0.00000 0.02354 0.02349 0.00408 D30 3.09894 0.00054 0.00000 0.04129 0.04113 3.14008 D31 0.01637 -0.00014 0.00000 -0.00045 -0.00040 0.01598 D32 -2.58825 -0.00033 0.00000 -0.01840 -0.01818 -2.60643 D33 2.63424 0.00022 0.00000 0.02412 0.02400 2.65824 D34 0.02962 0.00002 0.00000 0.00616 0.00622 0.03583 D35 -2.39643 0.00312 0.00000 0.03170 0.03177 -2.36465 D36 1.32661 0.00277 0.00000 0.00961 0.00972 1.33632 D37 -0.02893 -0.00014 0.00000 0.01490 0.01486 -0.01407 D38 3.08208 0.00129 0.00000 0.04159 0.04151 3.12359 D39 2.63020 -0.00020 0.00000 0.02399 0.02415 2.65434 D40 -0.54197 0.00124 0.00000 0.05067 0.05080 -0.49118 D41 -1.19273 -0.00210 0.00000 0.01456 0.01467 -1.17806 D42 2.53896 -0.00189 0.00000 -0.00023 -0.00010 2.53886 D43 0.02958 0.00039 0.00000 -0.02373 -0.02369 0.00589 D44 -3.08780 -0.00077 0.00000 -0.04485 -0.04479 -3.13259 D45 0.27110 -0.00164 0.00000 -0.02795 -0.02794 0.24316 D46 -0.50126 0.00086 0.00000 0.00706 0.00753 -0.49373 D47 0.63649 0.00080 0.00000 0.01604 0.01608 0.65257 D48 2.66306 0.00051 0.00000 0.01745 0.01767 2.68074 D49 -1.56514 -0.00022 0.00000 0.02294 0.02334 -1.54180 D50 0.16890 -0.00060 0.00000 -0.04284 -0.04284 0.12607 D51 -1.99792 -0.00050 0.00000 -0.03385 -0.03382 -2.03174 D52 2.26316 -0.00016 0.00000 -0.04007 -0.04008 2.22308 D53 2.36259 -0.00027 0.00000 -0.06612 -0.06613 2.29646 D54 0.19576 -0.00017 0.00000 -0.05713 -0.05711 0.13865 D55 -1.82634 0.00017 0.00000 -0.06335 -0.06338 -1.88972 D56 -1.89707 -0.00056 0.00000 -0.05857 -0.05852 -1.95559 D57 2.21929 -0.00046 0.00000 -0.04958 -0.04950 2.16979 D58 0.19719 -0.00012 0.00000 -0.05580 -0.05576 0.14142 D59 -0.47110 0.00038 0.00000 -0.01566 -0.01564 -0.48674 D60 1.71817 0.00098 0.00000 -0.01541 -0.01569 1.70248 D61 -2.51001 0.00052 0.00000 -0.01209 -0.01223 -2.52224 Item Value Threshold Converged? Maximum Force 0.006847 0.000450 NO RMS Force 0.001532 0.000300 NO Maximum Displacement 0.191986 0.001800 NO RMS Displacement 0.032320 0.001200 NO Predicted change in Energy=-1.342232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370467 0.961821 0.680076 2 6 0 -1.361654 0.996348 -0.711946 3 6 0 -0.171873 1.320537 -1.358962 4 6 0 -0.190597 1.279309 1.348836 5 1 0 -2.227922 0.534066 1.221465 6 1 0 -2.222175 0.615307 -1.283214 7 1 0 -0.080372 1.178084 -2.448040 8 1 0 -0.093875 1.082731 2.428686 9 6 0 0.044070 -1.517177 1.155319 10 6 0 0.937550 -0.425253 0.675476 11 6 0 0.900037 -0.450301 -0.730978 12 6 0 -0.034349 -1.543365 -1.123074 13 8 0 -0.527346 -2.167666 0.043372 14 1 0 1.774178 -0.084030 1.292160 15 1 0 1.705790 -0.164512 -1.412729 16 8 0 -0.442615 -1.984819 -2.185061 17 8 0 -0.280535 -1.935516 2.255658 18 6 0 0.698203 2.327735 0.779122 19 1 0 1.730379 2.256060 1.214004 20 1 0 0.283322 3.324735 1.100652 21 6 0 0.779752 2.285152 -0.740181 22 1 0 1.833925 2.046967 -1.046834 23 1 0 0.547987 3.305966 -1.153822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392478 0.000000 3 C 2.392275 1.392590 0.000000 4 C 1.392886 2.387104 2.708176 0.000000 5 H 1.100593 2.168456 3.391825 2.173086 0.000000 6 H 2.167945 1.100925 2.169522 3.390559 2.506002 7 H 3.390608 2.165348 1.102160 3.799825 4.300232 8 H 2.168396 3.387963 3.795907 1.101850 2.512483 9 C 2.893475 3.432280 3.797481 2.812979 3.061686 10 C 2.692756 3.038458 2.901299 2.152130 3.352403 11 C 3.023301 2.684847 2.163151 2.916618 3.816430 12 C 3.363408 2.894980 2.876889 3.755295 3.824179 13 O 3.303019 3.358208 3.776303 3.701253 3.402825 14 H 3.370051 3.875191 3.576083 2.392122 4.050166 15 H 3.887391 3.353789 2.394552 3.647896 4.785507 16 O 4.213384 3.449936 3.417765 4.817310 4.597447 17 O 3.473466 4.309445 4.866124 3.341484 3.310695 18 C 2.480912 2.870346 2.518507 1.487863 3.460509 19 H 3.402261 3.854455 3.333754 2.159252 4.316650 20 H 2.914663 3.378289 3.205263 2.114228 3.756165 21 C 2.896856 2.499486 1.489617 2.513422 3.995054 22 H 3.798406 3.380484 2.156003 3.229121 4.892101 23 H 3.540997 3.029244 2.121841 3.303958 4.585966 6 7 8 9 10 6 H 0.000000 7 H 2.502171 0.000000 8 H 4.304224 4.877677 0.000000 9 C 3.953454 4.501568 2.898278 0.000000 10 C 3.860452 3.655572 2.532114 1.490253 0.000000 11 C 3.344951 2.561473 3.649866 2.330026 1.407176 12 C 3.077676 3.027199 4.417570 2.279893 2.330138 13 O 3.518126 4.195350 4.054960 1.409283 2.362515 14 H 4.805461 4.361352 2.478437 2.250758 1.093929 15 H 4.006719 2.462683 4.421638 3.344531 2.240263 16 O 3.277318 3.194421 5.551409 3.407887 3.538329 17 O 4.774963 5.644408 3.028959 1.221115 2.502319 18 C 3.964120 3.513183 2.213253 3.918260 2.765316 19 H 4.954881 4.225094 2.485973 4.133328 2.847460 20 H 4.393328 4.163364 2.632971 4.848127 3.830300 21 C 3.477762 2.209569 3.500109 4.311827 3.061908 22 H 4.307838 2.526435 4.089671 4.555895 3.143519 23 H 3.863960 2.568603 4.264871 5.371105 4.173737 11 12 13 14 15 11 C 0.000000 12 C 1.490505 0.000000 13 O 2.363553 1.411876 0.000000 14 H 2.234136 3.351684 3.346345 0.000000 15 H 1.093479 2.239021 3.334629 2.706950 0.000000 16 O 2.504360 1.220401 2.237527 4.540730 2.919872 17 O 3.538306 3.410311 2.238084 2.928852 4.531998 18 C 3.168378 4.374974 4.717195 2.690268 3.468535 19 H 3.434648 4.797064 5.102652 2.341805 3.572044 20 H 4.241002 5.361368 5.651680 3.725454 4.529386 21 C 2.738112 3.932799 4.706384 3.276022 2.703834 22 H 2.684820 4.048054 4.952502 3.164745 2.245203 23 H 3.796351 4.884267 5.705284 4.356426 3.667664 16 17 18 19 20 16 O 0.000000 17 O 4.443949 0.000000 18 C 5.355928 4.616643 0.000000 19 H 5.853255 4.764255 1.122340 0.000000 20 H 6.286036 5.414998 1.126728 1.802468 0.000000 21 C 4.670600 5.283303 1.522086 2.173333 2.171599 22 H 4.767965 5.589057 2.168596 2.272846 2.940877 23 H 5.480616 6.307466 2.171583 2.847271 2.270033 21 22 23 21 C 0.000000 22 H 1.123410 0.000000 23 H 1.125555 1.802820 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.825272 -0.635099 1.443996 2 6 0 0.865142 0.756117 1.400126 3 6 0 1.334747 1.369087 0.241227 4 6 0 1.282737 -1.337091 0.331313 5 1 0 0.293937 -1.151968 2.257529 6 1 0 0.383408 1.351551 2.190964 7 1 0 1.208115 2.455087 0.102203 8 1 0 1.095981 -2.419303 0.241801 9 6 0 -1.463292 -1.151003 -0.249674 10 6 0 -0.268582 -0.696520 -1.015810 11 6 0 -0.293466 0.710426 -1.021432 12 6 0 -1.491486 1.128693 -0.239508 13 8 0 -2.175268 -0.023400 0.206047 14 1 0 0.170559 -1.336682 -1.786542 15 1 0 0.091095 1.369038 -1.805039 16 8 0 -1.976178 2.201763 0.081388 17 8 0 -1.921819 -2.241758 0.052198 18 6 0 2.433997 -0.792650 -0.438053 19 1 0 2.487898 -1.256748 -1.458521 20 1 0 3.371610 -1.102003 0.104808 21 6 0 2.406661 0.723706 -0.567130 22 1 0 2.300412 1.000176 -1.650793 23 1 0 3.392732 1.144021 -0.223800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2643899 0.8534941 0.6468214 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 468.4369469184 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.004399 -0.000230 0.000372 Ang= 0.51 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) = -0.509996777810E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 -0.002881475 -0.001429315 0.002726266 2 6 -0.002890285 -0.000376942 -0.003891379 3 6 0.002029605 -0.001697363 -0.001142159 4 6 0.001393907 -0.001470551 0.002829157 5 1 -0.000241900 0.000223466 0.000171465 6 1 -0.000167321 0.000044076 -0.000078928 7 1 -0.000103389 0.000112110 -0.000199477 8 1 -0.000518205 0.000568976 0.000603818 9 6 -0.001320874 0.000918565 0.000096657 10 6 0.001029166 0.000514282 0.003144999 11 6 -0.000043026 0.000357831 -0.004047230 12 6 -0.001730322 0.000365214 0.001972092 13 8 0.001583181 0.001615674 -0.000891801 14 1 -0.000093273 -0.000109720 -0.000580601 15 1 0.000400885 0.000924228 0.000939539 16 8 0.000515793 -0.000520906 0.000533174 17 8 0.000468263 -0.000386609 -0.001252021 18 6 0.002050474 0.000928894 -0.000166215 19 1 -0.000530623 -0.000850476 0.000507759 20 1 0.000383031 0.000028055 -0.000034043 21 6 0.001362852 0.000293931 -0.000058216 22 1 -0.000702108 -0.000150211 -0.001359856 23 1 0.000005645 0.000096790 0.000177001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004047230 RMS 0.001330517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004573446 RMS 0.000994180 Search for a saddle point. Step number 21 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 19 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 --- -0.10469 -0.00376 0.00371 0.00672 0.01167 Eigenvalues --- 0.01266 0.01510 0.01652 0.02058 0.02477 Eigenvalues --- 0.02556 0.02720 0.02877 0.03314 0.03498 Eigenvalues --- 0.04340 0.04691 0.04869 0.05149 0.05583 Eigenvalues --- 0.05812 0.06043 0.06262 0.08019 0.08545 Eigenvalues --- 0.09535 0.09740 0.10328 0.11733 0.12793 Eigenvalues --- 0.13307 0.13840 0.14540 0.15276 0.17452 Eigenvalues --- 0.18713 0.21000 0.22803 0.27447 0.27715 Eigenvalues --- 0.31333 0.32650 0.35696 0.37828 0.38365 Eigenvalues --- 0.39732 0.39842 0.40115 0.40371 0.40837 Eigenvalues --- 0.41142 0.42083 0.42914 0.43495 0.48703 Eigenvalues --- 0.66283 0.79355 0.80247 0.95603 0.98729 Eigenvalues --- 1.15623 1.45972 1.46456 Eigenvectors required to have negative eigenvalues: D32 D33 D42 D40 D28 1 -0.22160 0.21476 -0.21369 0.21360 -0.20791 R1 D10 D13 D39 D6 1 0.20515 0.20458 -0.20222 0.20189 -0.19733 RFO step: Lambda0=2.227215563D-05 Lambda=-4.18729980D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08430783 RMS(Int)= 0.00772448 Iteration 2 RMS(Cart)= 0.02203684 RMS(Int)= 0.00182763 Iteration 3 RMS(Cart)= 0.00032053 RMS(Int)= 0.00181967 Iteration 4 RMS(Cart)= 0.00000131 RMS(Int)= 0.00181967 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00181967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63140 0.00457 0.00000 0.04643 0.04656 2.67796 R2 2.63217 0.00362 0.00000 0.00513 0.00531 2.63749 R3 2.07982 0.00019 0.00000 -0.00087 -0.00087 2.07895 R4 2.63161 0.00307 0.00000 0.00033 0.00028 2.63190 R5 2.08045 0.00016 0.00000 -0.00137 -0.00137 2.07908 R6 2.08278 0.00017 0.00000 0.00116 0.00116 2.08394 R7 2.81497 0.00247 0.00000 0.00235 0.00234 2.81731 R8 2.08220 0.00044 0.00000 0.00211 0.00211 2.08431 R9 2.81165 0.00330 0.00000 0.01080 0.01070 2.82235 R10 2.81617 -0.00077 0.00000 0.00099 0.00064 2.81681 R11 2.66316 -0.00143 0.00000 -0.02130 -0.02127 2.64189 R12 2.30757 -0.00112 0.00000 -0.00222 -0.00222 2.30535 R13 2.65918 0.00287 0.00000 0.01059 0.01163 2.67081 R14 2.06723 -0.00105 0.00000 -0.00907 -0.00881 2.05841 R15 2.81665 -0.00055 0.00000 -0.00552 -0.00531 2.81133 R16 2.06638 -0.00070 0.00000 -0.01333 -0.01203 2.05434 R17 2.66806 -0.00239 0.00000 -0.02097 -0.02061 2.64745 R18 2.30622 -0.00045 0.00000 0.00074 0.00074 2.30696 R19 4.42537 -0.00153 0.00000 0.00079 -0.00122 4.42415 R20 4.24282 -0.00218 0.00000 -0.09352 -0.09168 4.15114 R21 2.12092 -0.00006 0.00000 0.00347 0.00285 2.12376 R22 2.12921 -0.00013 0.00000 0.00123 0.00123 2.13044 R23 2.87632 0.00169 0.00000 0.00765 0.00629 2.88261 R24 2.12294 -0.00045 0.00000 0.00221 0.00197 2.12490 R25 2.12699 0.00002 0.00000 0.00405 0.00405 2.13105 A1 2.05890 -0.00043 0.00000 0.00447 0.00356 2.06246 A2 2.10170 0.00035 0.00000 -0.00245 -0.00213 2.09957 A3 2.10872 0.00013 0.00000 0.00065 0.00106 2.10978 A4 2.06649 -0.00033 0.00000 -0.00311 -0.00425 2.06224 A5 2.10041 0.00018 0.00000 -0.00361 -0.00317 2.09724 A6 2.10283 0.00021 0.00000 0.00895 0.00947 2.11230 A7 2.09432 -0.00038 0.00000 -0.00625 -0.00576 2.08856 A8 2.09850 0.00033 0.00000 0.00549 0.00513 2.10363 A9 2.02765 -0.00008 0.00000 -0.00015 -0.00020 2.02745 A10 2.09929 -0.00004 0.00000 -0.00890 -0.00830 2.09099 A11 2.07463 -0.00017 0.00000 0.01735 0.01634 2.09096 A12 2.03593 0.00014 0.00000 -0.00707 -0.00676 2.02917 A13 1.90418 0.00014 0.00000 0.00145 0.00091 1.90509 A14 2.34694 0.00055 0.00000 0.01126 0.01149 2.35843 A15 2.03204 -0.00069 0.00000 -0.01263 -0.01240 2.01965 A16 1.86795 -0.00067 0.00000 -0.00700 -0.00627 1.86167 A17 2.10083 0.00000 0.00000 -0.00997 -0.01137 2.08947 A18 2.20109 0.00067 0.00000 0.01034 0.01097 2.21206 A19 1.86784 -0.00083 0.00000 -0.00437 -0.00545 1.86239 A20 2.21287 0.00015 0.00000 -0.02156 -0.02133 2.19154 A21 2.08242 0.00057 0.00000 0.03173 0.03321 2.11563 A22 1.90269 0.00041 0.00000 0.00259 0.00291 1.90560 A23 2.35168 0.00018 0.00000 0.01090 0.01074 2.36242 A24 2.02881 -0.00058 0.00000 -0.01348 -0.01364 2.01517 A25 1.88198 0.00096 0.00000 0.00775 0.00796 1.88994 A26 1.85311 -0.00232 0.00000 -0.06072 -0.06172 1.79139 A27 1.76999 -0.00188 0.00000 0.09738 0.09110 1.86109 A28 1.93479 -0.00018 0.00000 -0.00146 0.00117 1.93596 A29 1.86951 -0.00013 0.00000 -0.01337 -0.01384 1.85567 A30 1.97632 0.00060 0.00000 0.01715 0.01405 1.99037 A31 1.85936 0.00001 0.00000 -0.00395 -0.00468 1.85467 A32 1.91316 0.00006 0.00000 0.02578 0.02405 1.93721 A33 1.90639 -0.00041 0.00000 -0.02714 -0.02426 1.88213 A34 1.66488 -0.00151 0.00000 0.02476 0.02694 1.69183 A35 1.98071 0.00019 0.00000 0.00481 0.00381 1.98451 A36 1.92707 -0.00034 0.00000 -0.01359 -0.01547 1.91160 A37 1.87874 0.00028 0.00000 -0.00308 -0.00348 1.87526 A38 1.90570 0.00056 0.00000 0.06225 0.06159 1.96729 A39 1.90755 -0.00037 0.00000 -0.02593 -0.02482 1.88273 A40 1.86001 -0.00037 0.00000 -0.02837 -0.02635 1.83366 A41 1.77192 -0.00183 0.00000 -0.01450 -0.02382 1.74809 D1 0.02072 -0.00022 0.00000 -0.02951 -0.02925 -0.00852 D2 2.98765 0.00018 0.00000 -0.01422 -0.01461 2.97304 D3 -2.94418 -0.00055 0.00000 -0.04645 -0.04588 -2.99006 D4 0.02274 -0.00016 0.00000 -0.03116 -0.03124 -0.00849 D5 -2.93897 -0.00053 0.00000 -0.03820 -0.03778 -2.97675 D6 0.61794 -0.00037 0.00000 -0.04035 -0.03972 0.57821 D7 0.02520 -0.00017 0.00000 -0.02150 -0.02139 0.00381 D8 -2.70108 -0.00001 0.00000 -0.02366 -0.02333 -2.72441 D9 2.94628 0.00053 0.00000 0.02528 0.02441 2.97069 D10 -0.58245 0.00011 0.00000 0.02254 0.02190 -0.56055 D11 -0.02040 0.00014 0.00000 0.01127 0.01097 -0.00943 D12 2.73406 -0.00028 0.00000 0.00853 0.00845 2.74251 D13 0.47765 0.00036 0.00000 0.05469 0.05496 0.53262 D14 2.62374 0.00097 0.00000 0.12938 0.12719 2.75093 D15 -1.63561 0.00051 0.00000 0.08650 0.08615 -1.54947 D16 -3.03686 -0.00011 0.00000 0.05068 0.05128 -2.98557 D17 -0.89077 0.00050 0.00000 0.12538 0.12351 -0.76726 D18 1.13306 0.00004 0.00000 0.08249 0.08247 1.21553 D19 -2.82868 -0.00006 0.00000 0.06483 0.06563 -2.76305 D20 1.43262 0.00009 0.00000 0.07797 0.07843 1.51105 D21 -0.67011 0.00033 0.00000 0.11045 0.10956 -0.56055 D22 0.71337 0.00013 0.00000 0.06346 0.06438 0.77775 D23 -1.30851 0.00028 0.00000 0.07660 0.07717 -1.23134 D24 2.87195 0.00052 0.00000 0.10908 0.10830 2.98025 D25 -0.01296 0.00015 0.00000 0.02513 0.02590 0.01294 D26 -2.68964 -0.00001 0.00000 0.03444 0.03470 -2.65494 D27 3.13566 -0.00035 0.00000 0.01108 0.01123 -3.13629 D28 0.45898 -0.00051 0.00000 0.02038 0.02003 0.47901 D29 0.00408 -0.00017 0.00000 -0.01558 -0.01611 -0.01203 D30 3.14008 0.00023 0.00000 -0.00428 -0.00453 3.13555 D31 0.01598 -0.00006 0.00000 -0.02377 -0.02448 -0.00850 D32 -2.60643 0.00003 0.00000 -0.04615 -0.04836 -2.65479 D33 2.65824 -0.00016 0.00000 -0.04119 -0.04231 2.61593 D34 0.03583 -0.00007 0.00000 -0.06357 -0.06619 -0.03036 D35 -2.36465 0.00123 0.00000 -0.12749 -0.13348 -2.49813 D36 1.33632 0.00147 0.00000 -0.10982 -0.11603 1.22030 D37 -0.01407 -0.00005 0.00000 0.01498 0.01559 0.00152 D38 3.12359 0.00055 0.00000 0.01968 0.01927 -3.14032 D39 2.65434 -0.00024 0.00000 0.01765 0.01967 2.67401 D40 -0.49118 0.00036 0.00000 0.02235 0.02335 -0.46783 D41 -1.17806 -0.00141 0.00000 -0.16579 -0.16698 -1.34505 D42 2.53886 -0.00093 0.00000 -0.17876 -0.18100 2.35786 D43 0.00589 0.00015 0.00000 0.00085 0.00077 0.00666 D44 -3.13259 -0.00033 0.00000 -0.00292 -0.00215 -3.13474 D45 0.24316 -0.00023 0.00000 0.15112 0.15110 0.39426 D46 -0.49373 0.00095 0.00000 0.27955 0.28022 -0.21352 D47 0.65257 0.00025 0.00000 -0.06753 -0.06315 0.58942 D48 2.68074 0.00001 0.00000 -0.08644 -0.08161 2.59912 D49 -1.54180 -0.00044 0.00000 -0.10724 -0.10049 -1.64230 D50 0.12607 -0.00031 0.00000 -0.10890 -0.10893 0.01714 D51 -2.03174 -0.00043 0.00000 -0.14154 -0.14010 -2.17184 D52 2.22308 -0.00009 0.00000 -0.12797 -0.12812 2.09496 D53 2.29646 -0.00007 0.00000 -0.07869 -0.07748 2.21898 D54 0.13865 -0.00018 0.00000 -0.11133 -0.10865 0.03000 D55 -1.88972 0.00016 0.00000 -0.09776 -0.09666 -1.98638 D56 -1.95559 -0.00025 0.00000 -0.08434 -0.08375 -2.03933 D57 2.16979 -0.00036 0.00000 -0.11697 -0.11492 2.05487 D58 0.14142 -0.00003 0.00000 -0.10341 -0.10293 0.03849 D59 -0.48674 0.00039 0.00000 -0.20837 -0.20826 -0.69500 D60 1.70248 0.00079 0.00000 -0.16781 -0.16949 1.53299 D61 -2.52224 0.00044 0.00000 -0.18161 -0.18232 -2.70455 Item Value Threshold Converged? Maximum Force 0.004573 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.341865 0.001800 NO RMS Displacement 0.095148 0.001200 NO Predicted change in Energy=-2.270442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373888 0.991341 0.732065 2 6 0 -1.394686 0.976803 -0.684823 3 6 0 -0.221123 1.297708 -1.362682 4 6 0 -0.175878 1.316286 1.370153 5 1 0 -2.232276 0.608298 1.303677 6 1 0 -2.267230 0.574484 -1.220781 7 1 0 -0.159305 1.138977 -2.452221 8 1 0 -0.082929 1.185497 2.461390 9 6 0 -0.024065 -1.545491 1.116434 10 6 0 0.911185 -0.448810 0.736347 11 6 0 0.959800 -0.428838 -0.676006 12 6 0 0.065236 -1.518859 -1.150181 13 8 0 -0.499439 -2.165370 -0.042985 14 1 0 1.707467 -0.157032 1.419941 15 1 0 1.801324 -0.089922 -1.274993 16 8 0 -0.270580 -1.954656 -2.239970 17 8 0 -0.439238 -2.001757 2.168911 18 6 0 0.758856 2.295960 0.739975 19 1 0 1.803240 2.164590 1.133720 20 1 0 0.420881 3.317631 1.076058 21 6 0 0.743399 2.276946 -0.785241 22 1 0 1.762876 2.105922 -1.227741 23 1 0 0.437789 3.302471 -1.141063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417116 0.000000 3 C 2.410538 1.392739 0.000000 4 C 1.395697 2.413228 2.733273 0.000000 5 H 1.100133 2.188946 3.410204 2.175876 0.000000 6 H 2.187565 1.100202 2.174797 3.411300 2.524927 7 H 3.411259 2.162444 1.102774 3.826521 4.322685 8 H 2.166756 3.415101 3.828213 1.102970 2.508615 9 C 2.899185 3.388967 3.777384 2.877010 3.090318 10 C 2.701039 3.060905 2.956074 2.167713 3.364623 11 C 3.073381 2.742173 2.201606 2.919245 3.896684 12 C 3.451816 2.928526 2.839051 3.801088 3.978037 13 O 3.366034 3.329665 3.716445 3.771416 3.536871 14 H 3.359565 3.916500 3.684932 2.391680 4.015075 15 H 3.908885 3.420626 2.454282 3.589366 4.838076 16 O 4.327722 3.503648 3.368969 4.872475 4.793163 17 O 3.449164 4.234206 4.837995 3.422978 3.282683 18 C 2.500138 2.899649 2.525477 1.493524 3.480350 19 H 3.410569 3.865833 3.328897 2.166202 4.328547 20 H 2.958234 3.446224 3.231054 2.109027 3.798886 21 C 2.904806 2.504369 1.490855 2.532521 4.000326 22 H 3.862954 3.397038 2.146549 3.336367 4.961068 23 H 3.483117 2.995806 2.121875 3.260019 4.512712 6 7 8 9 10 6 H 0.000000 7 H 2.505683 0.000000 8 H 4.324684 4.914425 0.000000 9 C 3.871519 4.467657 3.044777 0.000000 10 C 3.870376 3.719406 2.575848 1.490593 0.000000 11 C 3.423034 2.620187 3.679213 2.329752 1.413330 12 C 3.134880 2.968135 4.514303 2.268529 2.328008 13 O 3.466856 4.103513 4.204008 1.398028 2.354527 14 H 4.827706 4.489779 2.468303 2.240121 1.089266 15 H 4.122803 2.596175 4.374661 3.342102 2.228595 16 O 3.379631 3.102902 5.656726 3.390225 3.538729 17 O 4.633421 5.594411 3.220417 1.219941 2.507494 18 C 3.995653 3.517349 2.214724 3.938456 2.748996 19 H 4.963954 4.214550 2.505787 4.135704 2.789897 20 H 4.475071 4.187111 2.592096 4.883601 3.813381 21 C 3.485966 2.211033 3.523449 4.337786 3.126200 22 H 4.311276 2.475704 4.226567 4.692668 3.333118 23 H 3.842577 2.599300 4.210747 5.367712 4.221478 11 12 13 14 15 11 C 0.000000 12 C 1.487694 0.000000 13 O 2.354917 1.400969 0.000000 14 H 2.241846 3.340213 3.323253 0.000000 15 H 1.087112 2.251986 3.334492 2.697402 0.000000 16 O 2.507576 1.220791 2.218900 4.532005 2.949779 17 O 3.539058 3.391762 2.218756 2.927851 4.531634 18 C 3.077321 4.313542 4.701042 2.716503 3.292304 19 H 3.272975 4.669546 5.043364 2.341158 3.299200 20 H 4.170874 5.336127 5.671202 3.721134 4.363998 21 C 2.716621 3.873141 4.672232 3.422937 2.638394 22 H 2.715576 4.003378 4.976510 3.483425 2.196689 23 H 3.796241 4.835711 5.655214 4.487648 3.658619 16 17 18 19 20 16 O 0.000000 17 O 4.412357 0.000000 18 C 5.292215 4.684833 0.000000 19 H 5.714079 4.843426 1.123847 0.000000 20 H 6.266671 5.498183 1.127382 1.801040 0.000000 21 C 4.588120 5.332255 1.525412 2.195062 2.156728 22 H 4.652725 5.767112 2.217222 2.362534 2.928596 23 H 5.417266 6.313473 2.157417 2.886843 2.217237 21 22 23 21 C 0.000000 22 H 1.124450 0.000000 23 H 1.127701 1.787483 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871789 -0.784879 1.404648 2 6 0 0.850510 0.630450 1.472530 3 6 0 1.302795 1.348287 0.368053 4 6 0 1.335030 -1.381354 0.230937 5 1 0 0.393882 -1.385555 2.192738 6 1 0 0.348354 1.136204 2.310681 7 1 0 1.148865 2.439454 0.325947 8 1 0 1.219278 -2.468598 0.085871 9 6 0 -1.490795 -1.119996 -0.241916 10 6 0 -0.294553 -0.708697 -1.030399 11 6 0 -0.273516 0.704474 -1.027589 12 6 0 -1.461113 1.148327 -0.249232 13 8 0 -2.165093 0.022800 0.198336 14 1 0 0.089450 -1.364543 -1.810724 15 1 0 0.158525 1.331964 -1.803094 16 8 0 -1.936214 2.226209 0.071363 17 8 0 -1.988698 -2.185825 0.081129 18 6 0 2.414208 -0.720028 -0.561929 19 1 0 2.405673 -1.077227 -1.627466 20 1 0 3.391010 -1.068525 -0.119891 21 6 0 2.388761 0.803752 -0.496127 22 1 0 2.335343 1.281467 -1.512652 23 1 0 3.370968 1.147863 -0.061884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2574377 0.8494231 0.6474625 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 467.8334970185 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.019826 -0.002165 0.002886 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) = -0.500302940975E-01 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007349197 0.001552161 -0.013476884 2 6 0.007258571 0.002151091 0.014515537 3 6 -0.006054140 0.000910451 0.004508174 4 6 -0.007220048 0.001610798 -0.005848297 5 1 0.000489285 -0.000349852 -0.000821550 6 1 0.000511127 -0.000068247 0.000694863 7 1 0.001004763 -0.001158665 0.000768200 8 1 0.000540468 -0.000445533 -0.000938295 9 6 0.001133044 0.003799814 0.006260943 10 6 0.001246657 -0.002588742 -0.010078788 11 6 -0.000689490 -0.004775118 0.012306491 12 6 0.000982044 0.003200475 -0.007531772 13 8 -0.006428308 -0.007186568 -0.001085929 14 1 0.001641567 0.002733256 0.000805732 15 1 0.000737774 0.002573832 -0.003084246 16 8 0.001365800 0.000699954 -0.002537185 17 8 0.000402424 -0.000061625 0.004131474 18 6 -0.000431486 -0.000852446 -0.001046417 19 1 -0.001895877 -0.001736390 -0.001850354 20 1 0.000911119 0.000391224 0.000990839 21 6 -0.001963114 0.000628237 -0.000862000 22 1 -0.000153267 -0.000864338 0.004918746 23 1 -0.000738109 -0.000163769 -0.000739282 ------------------------------------------------------------------- Cartesian Forces: Max 0.014515537 RMS 0.004271690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017462262 RMS 0.002764816 Search for a saddle point. Step number 22 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 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 --- -0.10592 -0.00652 0.00169 0.00648 0.01183 Eigenvalues --- 0.01360 0.01523 0.01893 0.02062 0.02488 Eigenvalues --- 0.02574 0.02750 0.02894 0.03336 0.03507 Eigenvalues --- 0.04344 0.04712 0.04875 0.05238 0.05561 Eigenvalues --- 0.05807 0.06032 0.06294 0.08150 0.08561 Eigenvalues --- 0.09528 0.09773 0.10381 0.11761 0.13091 Eigenvalues --- 0.13357 0.13869 0.14551 0.15288 0.17567 Eigenvalues --- 0.18734 0.21059 0.22880 0.27670 0.27805 Eigenvalues --- 0.31467 0.32840 0.36983 0.37920 0.38463 Eigenvalues --- 0.39749 0.39845 0.40131 0.40566 0.40846 Eigenvalues --- 0.41155 0.42125 0.43091 0.43509 0.49071 Eigenvalues --- 0.66327 0.79490 0.80942 0.96014 0.98858 Eigenvalues --- 1.15986 1.45982 1.46520 Eigenvectors required to have negative eigenvalues: D33 D40 D32 D42 R1 1 0.21913 0.21681 -0.21440 -0.20926 0.20645 D39 D10 D28 D13 D6 1 0.20439 0.20426 -0.20355 -0.20092 -0.19845 RFO step: Lambda0=9.598968554D-05 Lambda=-6.65995492D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.03905741 RMS(Int)= 0.00473172 Iteration 2 RMS(Cart)= 0.00796472 RMS(Int)= 0.00024795 Iteration 3 RMS(Cart)= 0.00001374 RMS(Int)= 0.00024778 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00024778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67796 -0.01746 0.00000 -0.04296 -0.04294 2.63502 R2 2.63749 -0.00884 0.00000 -0.00427 -0.00425 2.63324 R3 2.07895 -0.00069 0.00000 0.00087 0.00087 2.07982 R4 2.63190 -0.00774 0.00000 -0.00505 -0.00505 2.62685 R5 2.07908 -0.00072 0.00000 0.00081 0.00081 2.07989 R6 2.08394 -0.00054 0.00000 -0.00112 -0.00112 2.08282 R7 2.81731 -0.00368 0.00000 -0.00379 -0.00383 2.81348 R8 2.08431 -0.00083 0.00000 -0.00126 -0.00126 2.08305 R9 2.82235 -0.00426 0.00000 0.00087 0.00090 2.82325 R10 2.81681 0.00150 0.00000 0.00166 0.00164 2.81846 R11 2.64189 0.01003 0.00000 0.02358 0.02355 2.66544 R12 2.30535 0.00345 0.00000 0.00036 0.00036 2.30572 R13 2.67081 -0.00751 0.00000 -0.01126 -0.01095 2.65985 R14 2.05841 0.00227 0.00000 0.00237 0.00262 2.06103 R15 2.81133 0.00092 0.00000 -0.00067 -0.00064 2.81069 R16 2.05434 0.00316 0.00000 0.00648 0.00655 2.06090 R17 2.64745 0.00893 0.00000 0.02324 0.02324 2.67068 R18 2.30696 0.00164 0.00000 -0.00017 -0.00017 2.30680 R19 4.42415 0.00057 0.00000 0.25679 0.25684 4.68099 R20 4.15114 0.00100 0.00000 0.10403 0.10394 4.25508 R21 2.12376 -0.00165 0.00000 -0.00528 -0.00542 2.11834 R22 2.13044 0.00038 0.00000 0.00360 0.00360 2.13404 R23 2.88261 -0.00568 0.00000 -0.01237 -0.01269 2.86993 R24 2.12490 -0.00170 0.00000 -0.00772 -0.00780 2.11710 R25 2.13105 0.00028 0.00000 0.00307 0.00307 2.13411 A1 2.06246 0.00124 0.00000 0.00072 0.00047 2.06293 A2 2.09957 -0.00128 0.00000 -0.00027 -0.00026 2.09931 A3 2.10978 -0.00010 0.00000 -0.00313 -0.00308 2.10670 A4 2.06224 0.00160 0.00000 0.00043 0.00016 2.06240 A5 2.09724 -0.00132 0.00000 -0.00053 -0.00051 2.09672 A6 2.11230 -0.00042 0.00000 -0.00287 -0.00283 2.10947 A7 2.08856 0.00072 0.00000 0.00832 0.00844 2.09700 A8 2.10363 -0.00019 0.00000 -0.00894 -0.00909 2.09454 A9 2.02745 -0.00023 0.00000 0.00263 0.00265 2.03010 A10 2.09099 0.00027 0.00000 0.00551 0.00558 2.09657 A11 2.09096 0.00082 0.00000 -0.00722 -0.00725 2.08371 A12 2.02917 -0.00080 0.00000 -0.00055 -0.00061 2.02857 A13 1.90509 -0.00160 0.00000 0.00160 0.00145 1.90653 A14 2.35843 -0.00181 0.00000 -0.00706 -0.00698 2.35145 A15 2.01965 0.00341 0.00000 0.00547 0.00555 2.02519 A16 1.86167 0.00255 0.00000 -0.00130 -0.00153 1.86014 A17 2.08947 -0.00048 0.00000 -0.01572 -0.01584 2.07363 A18 2.21206 -0.00149 0.00000 0.01390 0.01432 2.22638 A19 1.86239 0.00396 0.00000 0.01465 0.01459 1.87698 A20 2.19154 -0.00195 0.00000 -0.02346 -0.02321 2.16833 A21 2.11563 -0.00143 0.00000 0.00826 0.00819 2.12381 A22 1.90560 -0.00192 0.00000 -0.00709 -0.00719 1.89841 A23 2.36242 -0.00182 0.00000 -0.01561 -0.01560 2.34682 A24 2.01517 0.00374 0.00000 0.02269 0.02270 2.03787 A25 1.88994 -0.00299 0.00000 -0.00830 -0.00850 1.88143 A26 1.79139 0.00197 0.00000 -0.04703 -0.04719 1.74420 A27 1.86109 0.00243 0.00000 0.00361 0.00295 1.86404 A28 1.93596 0.00188 0.00000 0.03368 0.03396 1.96992 A29 1.85567 0.00023 0.00000 -0.01610 -0.01615 1.83952 A30 1.99037 -0.00212 0.00000 -0.00633 -0.00651 1.98386 A31 1.85467 -0.00027 0.00000 -0.01000 -0.00972 1.84495 A32 1.93721 -0.00092 0.00000 -0.00935 -0.00982 1.92739 A33 1.88213 0.00136 0.00000 0.00649 0.00667 1.88880 A34 1.69183 0.00388 0.00000 -0.03926 -0.03987 1.65196 A35 1.98451 -0.00168 0.00000 -0.00556 -0.00579 1.97872 A36 1.91160 0.00185 0.00000 0.02331 0.02367 1.93527 A37 1.87526 0.00020 0.00000 -0.00854 -0.00863 1.86662 A38 1.96729 -0.00181 0.00000 -0.01299 -0.01337 1.95392 A39 1.88273 0.00126 0.00000 0.01047 0.01082 1.89355 A40 1.83366 0.00043 0.00000 -0.00716 -0.00701 1.82665 A41 1.74809 0.00291 0.00000 -0.01757 -0.01840 1.72969 D1 -0.00852 0.00012 0.00000 -0.00708 -0.00708 -0.01561 D2 2.97304 -0.00093 0.00000 -0.02803 -0.02816 2.94488 D3 -2.99006 0.00111 0.00000 0.01196 0.01211 -2.97796 D4 -0.00849 0.00006 0.00000 -0.00899 -0.00897 -0.01746 D5 -2.97675 0.00153 0.00000 0.02132 0.02151 -2.95524 D6 0.57821 0.00094 0.00000 0.02762 0.02783 0.60604 D7 0.00381 0.00042 0.00000 0.00244 0.00251 0.00632 D8 -2.72441 -0.00017 0.00000 0.00874 0.00883 -2.71559 D9 2.97069 -0.00178 0.00000 -0.03444 -0.03460 2.93609 D10 -0.56055 -0.00092 0.00000 -0.02794 -0.02811 -0.58866 D11 -0.00943 -0.00065 0.00000 -0.01353 -0.01359 -0.02302 D12 2.74251 0.00022 0.00000 -0.00704 -0.00710 2.73541 D13 0.53262 0.00009 0.00000 0.03852 0.03867 0.57129 D14 2.75093 -0.00213 0.00000 0.03588 0.03559 2.78652 D15 -1.54947 -0.00060 0.00000 0.03462 0.03450 -1.51496 D16 -2.98557 0.00113 0.00000 0.04614 0.04630 -2.93928 D17 -0.76726 -0.00109 0.00000 0.04350 0.04321 -0.72404 D18 1.21553 0.00044 0.00000 0.04224 0.04213 1.25766 D19 -2.76305 0.00164 0.00000 -0.02088 -0.02060 -2.78364 D20 1.51105 0.00089 0.00000 -0.01698 -0.01675 1.49430 D21 -0.56055 0.00027 0.00000 -0.01059 -0.01067 -0.57122 D22 0.77775 0.00085 0.00000 -0.01627 -0.01603 0.76172 D23 -1.23134 0.00009 0.00000 -0.01236 -0.01218 -1.24352 D24 2.98025 -0.00053 0.00000 -0.00597 -0.00610 2.97414 D25 0.01294 0.00003 0.00000 0.02749 0.02759 0.04053 D26 -2.65494 -0.00066 0.00000 0.02835 0.02811 -2.62683 D27 -3.13629 -0.00001 0.00000 0.02943 0.02957 -3.10672 D28 0.47901 -0.00071 0.00000 0.03029 0.03009 0.50910 D29 -0.01203 -0.00003 0.00000 -0.03716 -0.03720 -0.04923 D30 3.13555 0.00002 0.00000 -0.03862 -0.03871 3.09685 D31 -0.00850 -0.00001 0.00000 -0.00723 -0.00721 -0.01571 D32 -2.65479 -0.00104 0.00000 -0.01064 -0.01066 -2.66546 D33 2.61593 0.00124 0.00000 -0.01920 -0.01916 2.59677 D34 -0.03036 0.00021 0.00000 -0.02261 -0.02262 -0.05298 D35 -2.49813 0.00112 0.00000 -0.03538 -0.03563 -2.53376 D36 1.22030 -0.00098 0.00000 -0.02727 -0.02755 1.19275 D37 0.00152 -0.00005 0.00000 -0.01523 -0.01537 -0.01386 D38 -3.14032 0.00008 0.00000 -0.02993 -0.03001 3.11286 D39 2.67401 0.00065 0.00000 -0.02307 -0.02293 2.65108 D40 -0.46783 0.00078 0.00000 -0.03777 -0.03757 -0.50539 D41 -1.34505 0.00161 0.00000 -0.06708 -0.06661 -1.41165 D42 2.35786 -0.00088 0.00000 -0.07066 -0.07031 2.28756 D43 0.00666 0.00006 0.00000 0.03264 0.03255 0.03921 D44 -3.13474 -0.00004 0.00000 0.04409 0.04425 -3.09049 D45 0.39426 -0.00070 0.00000 0.06118 0.06063 0.45489 D46 -0.21352 -0.00154 0.00000 0.07041 0.07056 -0.14296 D47 0.58942 -0.00081 0.00000 -0.03372 -0.03324 0.55617 D48 2.59912 0.00026 0.00000 -0.04145 -0.04098 2.55814 D49 -1.64230 0.00125 0.00000 -0.04440 -0.04365 -1.68594 D50 0.01714 -0.00052 0.00000 -0.01925 -0.01920 -0.00206 D51 -2.17184 -0.00015 0.00000 -0.03571 -0.03561 -2.20745 D52 2.09496 -0.00044 0.00000 -0.02622 -0.02623 2.06873 D53 2.21898 -0.00043 0.00000 0.01359 0.01347 2.23245 D54 0.03000 -0.00006 0.00000 -0.00287 -0.00295 0.02705 D55 -1.98638 -0.00035 0.00000 0.00662 0.00644 -1.97995 D56 -2.03933 -0.00045 0.00000 0.00027 0.00032 -2.03901 D57 2.05487 -0.00009 0.00000 -0.01620 -0.01609 2.03878 D58 0.03849 -0.00038 0.00000 -0.00670 -0.00671 0.03178 D59 -0.69500 0.00175 0.00000 -0.02438 -0.02491 -0.71991 D60 1.53299 -0.00039 0.00000 -0.02308 -0.02408 1.50891 D61 -2.70455 0.00045 0.00000 -0.02159 -0.02216 -2.72671 Item Value Threshold Converged? Maximum Force 0.017462 0.000450 NO RMS Force 0.002765 0.000300 NO Maximum Displacement 0.136580 0.001800 NO RMS Displacement 0.042863 0.001200 NO Predicted change in Energy=-1.733663D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.365478 1.022341 0.742978 2 6 0 -1.400147 0.987186 -0.650541 3 6 0 -0.231839 1.282106 -1.343627 4 6 0 -0.157203 1.332502 1.363925 5 1 0 -2.218718 0.648302 1.328969 6 1 0 -2.275331 0.569517 -1.171112 7 1 0 -0.163233 1.078846 -2.424731 8 1 0 -0.044292 1.199166 2.452291 9 6 0 -0.054343 -1.572680 1.100191 10 6 0 0.904430 -0.484354 0.752682 11 6 0 0.979484 -0.448759 -0.652399 12 6 0 0.091608 -1.520974 -1.176088 13 8 0 -0.493011 -2.201161 -0.083895 14 1 0 1.686700 -0.225104 1.467081 15 1 0 1.848490 -0.100520 -1.211795 16 8 0 -0.224889 -1.899670 -2.292572 17 8 0 -0.511513 -2.014069 2.141773 18 6 0 0.768015 2.312520 0.719278 19 1 0 1.824405 2.218007 1.082184 20 1 0 0.416056 3.328661 1.064055 21 6 0 0.724378 2.284671 -0.798539 22 1 0 1.743104 2.148468 -1.244370 23 1 0 0.384741 3.297177 -1.165755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394393 0.000000 3 C 2.388836 1.390068 0.000000 4 C 1.393450 2.392117 2.709049 0.000000 5 H 1.100595 2.168723 3.390009 2.172371 0.000000 6 H 2.167169 1.100632 2.171038 3.390431 2.501962 7 H 3.388652 2.164742 1.102183 3.797142 4.301237 8 H 2.167613 3.392763 3.801453 1.102301 2.508671 9 C 2.929303 3.380705 3.762121 2.918941 3.109601 10 C 2.724465 3.073360 2.967491 2.191267 3.371805 11 C 3.100010 2.779314 2.222835 2.920704 3.918910 12 C 3.503480 2.965199 2.826649 3.828302 4.039638 13 O 3.440332 3.362966 3.713258 3.833500 3.618520 14 H 3.375831 3.934792 3.721902 2.415937 4.004272 15 H 3.925754 3.471563 2.501360 3.565205 4.853699 16 O 4.365049 3.522987 3.320278 4.880726 4.856240 17 O 3.450460 4.194547 4.805310 3.454001 3.265489 18 C 2.493373 2.886838 2.513372 1.493999 3.473026 19 H 3.423453 3.861992 3.314907 2.188668 4.344159 20 H 2.931904 3.423585 3.225692 2.098380 3.767829 21 C 2.887429 2.493787 1.488828 2.521916 3.983190 22 H 3.857589 3.403121 2.158897 3.328689 4.956672 23 H 3.446941 2.964342 2.114786 3.248528 4.474168 6 7 8 9 10 6 H 0.000000 7 H 2.508373 0.000000 8 H 4.301515 4.879955 0.000000 9 C 3.831529 4.412201 3.084057 0.000000 10 C 3.862966 3.698574 2.573516 1.491463 0.000000 11 C 3.449604 2.603946 3.660994 2.324558 1.407534 12 C 3.157940 2.895361 4.536823 2.281539 2.335683 13 O 3.469202 4.043106 4.265655 1.410488 2.366459 14 H 4.825886 4.502081 2.448574 2.231995 1.090653 15 H 4.178098 2.628525 4.324041 3.336661 2.213085 16 O 3.399834 2.982083 5.670020 3.412748 3.542888 17 O 4.556444 5.526335 3.261840 1.220132 2.504895 18 C 3.984167 3.503422 2.214211 3.989504 2.800398 19 H 4.960110 4.188895 2.531256 4.230759 2.873618 20 H 4.455604 4.191524 2.583383 4.923995 3.856754 21 C 3.475460 2.210513 3.512416 4.369295 3.179026 22 H 4.318133 2.484243 4.214411 4.751287 3.409302 23 H 3.810006 2.608887 4.204280 5.389139 4.272055 11 12 13 14 15 11 C 0.000000 12 C 1.487353 0.000000 13 O 2.358464 1.413265 0.000000 14 H 2.245523 3.348125 3.325879 0.000000 15 H 1.090580 2.259557 3.341778 2.686647 0.000000 16 O 2.499165 1.220704 2.245226 4.537988 2.950241 17 O 3.532799 3.408094 2.233595 2.913374 4.525230 18 C 3.090449 4.329621 4.754849 2.800487 3.274023 19 H 3.291551 4.699187 5.124373 2.477074 3.261669 20 H 4.187191 5.351866 5.720413 3.795552 4.357825 21 C 2.749195 3.876323 4.702705 3.515404 2.668997 22 H 2.771124 4.024538 5.026548 3.604024 2.251691 23 H 3.827439 4.827071 5.672089 4.586217 3.699868 16 17 18 19 20 16 O 0.000000 17 O 4.445071 0.000000 18 C 5.272536 4.730757 0.000000 19 H 5.704721 4.948708 1.120979 0.000000 20 H 6.246055 5.528710 1.129287 1.793692 0.000000 21 C 4.543341 5.352759 1.518699 2.179821 2.157367 22 H 4.621595 5.820308 2.198551 2.329013 2.912515 23 H 5.352437 6.320787 2.160971 2.879317 2.230252 21 22 23 21 C 0.000000 22 H 1.120322 0.000000 23 H 1.129323 1.780692 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.913978 -0.829236 1.376667 2 6 0 0.860492 0.559670 1.488080 3 6 0 1.277815 1.321553 0.402878 4 6 0 1.364762 -1.376677 0.177166 5 1 0 0.452402 -1.465946 2.146638 6 1 0 0.341459 1.026126 2.339205 7 1 0 1.072219 2.404023 0.374689 8 1 0 1.256443 -2.457004 -0.013165 9 6 0 -1.512961 -1.118620 -0.237965 10 6 0 -0.327290 -0.710981 -1.045724 11 6 0 -0.298243 0.696209 -1.034473 12 6 0 -1.469083 1.162488 -0.244576 13 8 0 -2.199265 0.035103 0.194920 14 1 0 0.025914 -1.377018 -1.833864 15 1 0 0.139753 1.307200 -1.824545 16 8 0 -1.892734 2.256897 0.091439 17 8 0 -1.992056 -2.187044 0.105055 18 6 0 2.435917 -0.674817 -0.592283 19 1 0 2.464806 -0.975191 -1.671883 20 1 0 3.409521 -1.035792 -0.148344 21 6 0 2.387373 0.837669 -0.463925 22 1 0 2.362094 1.342239 -1.463870 23 1 0 3.351267 1.188157 0.008767 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2528612 0.8427218 0.6431181 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 467.0425304547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 -0.008333 -0.002485 -0.000300 Ang= -1.00 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) = -0.496811508012E-01 A.U. after 15 cycles NFock= 14 Conv=0.42D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006108117 -0.001075989 0.011232899 2 6 0.004442788 -0.001329101 -0.010036077 3 6 -0.001975648 0.001613425 -0.001778292 4 6 -0.002740586 0.003528540 -0.000242664 5 1 0.000029288 -0.000188342 0.000267376 6 1 -0.000118853 0.000216138 -0.000402220 7 1 0.000318650 -0.000655690 0.000276149 8 1 0.000260848 -0.000344328 -0.000597875 9 6 -0.002372837 -0.000173494 -0.001165185 10 6 -0.000886678 -0.004928714 -0.008395428 11 6 0.003094247 -0.003219229 0.010383720 12 6 -0.001603120 0.001765648 0.002125319 13 8 0.000870117 0.003581740 -0.002377310 14 1 0.000617890 0.004535341 -0.000339025 15 1 -0.002426030 0.003053566 -0.003694950 16 8 0.000453783 -0.001492334 0.002042572 17 8 0.000562738 -0.000652070 0.000538882 18 6 -0.002681377 0.000825335 0.002715899 19 1 -0.001471911 -0.004458163 0.000629357 20 1 0.001192604 0.000496866 0.000275929 21 6 -0.002396645 0.002066329 -0.003817319 22 1 0.001398164 -0.002893132 0.002220674 23 1 -0.000675550 -0.000272343 0.000137570 ------------------------------------------------------------------- Cartesian Forces: Max 0.011232899 RMS 0.003219534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010739456 RMS 0.001790512 Search for a saddle point. Step number 23 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.10554 -0.00204 0.00286 0.00638 0.01185 Eigenvalues --- 0.01369 0.01531 0.01871 0.02061 0.02491 Eigenvalues --- 0.02574 0.02752 0.02892 0.03331 0.03513 Eigenvalues --- 0.04365 0.04710 0.04874 0.05229 0.05558 Eigenvalues --- 0.05811 0.06039 0.06326 0.08158 0.08541 Eigenvalues --- 0.09565 0.09768 0.10312 0.11792 0.13268 Eigenvalues --- 0.13354 0.13862 0.14544 0.15273 0.17641 Eigenvalues --- 0.18687 0.21256 0.22901 0.27880 0.27964 Eigenvalues --- 0.31739 0.32847 0.37525 0.38121 0.38658 Eigenvalues --- 0.39778 0.39844 0.40127 0.40816 0.40944 Eigenvalues --- 0.41198 0.42162 0.43513 0.43573 0.49382 Eigenvalues --- 0.66338 0.79410 0.81410 0.96297 0.98756 Eigenvalues --- 1.16017 1.45995 1.46590 Eigenvectors required to have negative eigenvalues: D42 R19 D33 D32 D40 1 0.22200 -0.21809 -0.21668 0.21346 -0.20991 D39 R1 D10 D28 D6 1 -0.20081 -0.19999 -0.19896 0.19529 0.19351 RFO step: Lambda0=2.414578700D-04 Lambda=-3.67723591D-03. 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)= 0.04551732 RMS(Int)= 0.00664334 Iteration 2 RMS(Cart)= 0.00904746 RMS(Int)= 0.00029398 Iteration 3 RMS(Cart)= 0.00003550 RMS(Int)= 0.00029352 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00029352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63502 0.01074 0.00000 -0.01032 -0.01034 2.62468 R2 2.63324 -0.00508 0.00000 0.00017 0.00020 2.63343 R3 2.07982 0.00018 0.00000 0.00012 0.00012 2.07994 R4 2.62685 -0.00354 0.00000 0.00200 0.00195 2.62880 R5 2.07989 0.00020 0.00000 0.00019 0.00019 2.08008 R6 2.08282 -0.00013 0.00000 0.00028 0.00028 2.08311 R7 2.81348 -0.00147 0.00000 0.00204 0.00202 2.81550 R8 2.08305 -0.00052 0.00000 0.00032 0.00032 2.08337 R9 2.82325 -0.00326 0.00000 -0.00305 -0.00301 2.82024 R10 2.81846 0.00032 0.00000 -0.00476 -0.00480 2.81366 R11 2.66544 -0.00260 0.00000 0.00463 0.00458 2.67002 R12 2.30572 0.00049 0.00000 0.00031 0.00031 2.30603 R13 2.65985 -0.00672 0.00000 -0.00013 0.00019 2.66004 R14 2.06103 0.00156 0.00000 0.00262 0.00284 2.06388 R15 2.81069 -0.00088 0.00000 0.00223 0.00228 2.81297 R16 2.06090 0.00165 0.00000 0.00124 0.00137 2.06227 R17 2.67068 -0.00424 0.00000 0.00362 0.00363 2.67431 R18 2.30680 -0.00152 0.00000 -0.00001 -0.00001 2.30679 R19 4.68099 -0.00173 0.00000 -0.26913 -0.26921 4.41178 R20 4.25508 -0.00087 0.00000 -0.08942 -0.08938 4.16570 R21 2.11834 -0.00146 0.00000 0.00068 0.00051 2.11885 R22 2.13404 0.00016 0.00000 -0.00249 -0.00249 2.13155 R23 2.86993 0.00290 0.00000 0.00003 -0.00024 2.86969 R24 2.11710 -0.00051 0.00000 0.00195 0.00191 2.11901 R25 2.13411 -0.00009 0.00000 -0.00264 -0.00264 2.13147 A1 2.06293 0.00005 0.00000 0.00156 0.00144 2.06437 A2 2.09931 0.00025 0.00000 0.00075 0.00077 2.10009 A3 2.10670 -0.00022 0.00000 -0.00077 -0.00073 2.10597 A4 2.06240 0.00005 0.00000 0.00312 0.00293 2.06533 A5 2.09672 0.00040 0.00000 0.00067 0.00073 2.09745 A6 2.10947 -0.00039 0.00000 -0.00215 -0.00208 2.10739 A7 2.09700 0.00085 0.00000 -0.00377 -0.00371 2.09329 A8 2.09454 -0.00119 0.00000 0.00493 0.00490 2.09944 A9 2.03010 0.00084 0.00000 -0.00320 -0.00324 2.02686 A10 2.09657 0.00045 0.00000 -0.00264 -0.00261 2.09395 A11 2.08371 -0.00003 0.00000 0.00343 0.00347 2.08718 A12 2.02857 0.00015 0.00000 -0.00070 -0.00077 2.02780 A13 1.90653 -0.00102 0.00000 0.00026 0.00009 1.90662 A14 2.35145 0.00035 0.00000 0.00114 0.00122 2.35266 A15 2.02519 0.00068 0.00000 -0.00144 -0.00136 2.02383 A16 1.86014 0.00113 0.00000 0.00299 0.00285 1.86299 A17 2.07363 0.00046 0.00000 0.02087 0.02065 2.09428 A18 2.22638 -0.00102 0.00000 -0.01561 -0.01530 2.21108 A19 1.87698 -0.00087 0.00000 -0.00017 -0.00032 1.87666 A20 2.16833 0.00187 0.00000 0.01036 0.01063 2.17896 A21 2.12381 -0.00042 0.00000 -0.00665 -0.00670 2.11711 A22 1.89841 0.00120 0.00000 -0.00099 -0.00107 1.89734 A23 2.34682 0.00126 0.00000 -0.00371 -0.00374 2.34308 A24 2.03787 -0.00246 0.00000 0.00491 0.00489 2.04275 A25 1.88143 -0.00042 0.00000 -0.00015 -0.00034 1.88109 A26 1.74420 0.00067 0.00000 0.05285 0.05281 1.79701 A27 1.86404 0.00073 0.00000 -0.01545 -0.01657 1.84747 A28 1.96992 -0.00277 0.00000 -0.02392 -0.02355 1.94637 A29 1.83952 0.00106 0.00000 0.01473 0.01455 1.85407 A30 1.98386 0.00110 0.00000 -0.00006 -0.00025 1.98361 A31 1.84495 0.00084 0.00000 0.00536 0.00556 1.85051 A32 1.92739 0.00035 0.00000 0.00034 -0.00045 1.92694 A33 1.88880 -0.00048 0.00000 0.00614 0.00648 1.89529 A34 1.65196 -0.00298 0.00000 0.04742 0.04718 1.69914 A35 1.97872 0.00117 0.00000 0.00079 0.00065 1.97938 A36 1.93527 -0.00269 0.00000 -0.00636 -0.00627 1.92900 A37 1.86662 0.00088 0.00000 0.00723 0.00708 1.87370 A38 1.95392 0.00004 0.00000 -0.01251 -0.01305 1.94088 A39 1.89355 -0.00079 0.00000 0.00584 0.00616 1.89971 A40 1.82665 0.00151 0.00000 0.00693 0.00722 1.83387 A41 1.72969 -0.00417 0.00000 0.03210 0.03089 1.76059 D1 -0.01561 0.00033 0.00000 0.00800 0.00803 -0.00758 D2 2.94488 0.00064 0.00000 0.01791 0.01783 2.96271 D3 -2.97796 -0.00013 0.00000 -0.00155 -0.00143 -2.97939 D4 -0.01746 0.00018 0.00000 0.00836 0.00836 -0.00910 D5 -2.95524 0.00013 0.00000 -0.01126 -0.01111 -2.96635 D6 0.60604 -0.00142 0.00000 -0.01135 -0.01117 0.59487 D7 0.00632 0.00065 0.00000 -0.00149 -0.00145 0.00487 D8 -2.71559 -0.00090 0.00000 -0.00159 -0.00151 -2.71710 D9 2.93609 -0.00028 0.00000 0.02022 0.02005 2.95614 D10 -0.58866 0.00139 0.00000 0.01345 0.01329 -0.57537 D11 -0.02302 -0.00068 0.00000 0.00993 0.00989 -0.01313 D12 2.73541 0.00099 0.00000 0.00315 0.00312 2.73854 D13 0.57129 -0.00106 0.00000 -0.03043 -0.03024 0.54105 D14 2.78652 -0.00229 0.00000 -0.05198 -0.05236 2.73416 D15 -1.51496 -0.00137 0.00000 -0.04299 -0.04310 -1.55807 D16 -2.93928 0.00057 0.00000 -0.03716 -0.03694 -2.97621 D17 -0.72404 -0.00066 0.00000 -0.05871 -0.05906 -0.78310 D18 1.25766 0.00027 0.00000 -0.04972 -0.04980 1.20785 D19 -2.78364 0.00194 0.00000 0.01456 0.01478 -2.76886 D20 1.49430 0.00170 0.00000 0.01136 0.01152 1.50582 D21 -0.57122 0.00099 0.00000 -0.00564 -0.00586 -0.57708 D22 0.76172 0.00038 0.00000 0.01498 0.01521 0.77693 D23 -1.24352 0.00013 0.00000 0.01178 0.01195 -1.23158 D24 2.97414 -0.00058 0.00000 -0.00522 -0.00543 2.96872 D25 0.04053 -0.00017 0.00000 -0.03075 -0.03065 0.00988 D26 -2.62683 -0.00087 0.00000 -0.03978 -0.04017 -2.66700 D27 -3.10672 -0.00025 0.00000 -0.03869 -0.03852 3.13794 D28 0.50910 -0.00094 0.00000 -0.04772 -0.04803 0.46106 D29 -0.04923 0.00027 0.00000 0.03730 0.03718 -0.01205 D30 3.09685 0.00032 0.00000 0.04356 0.04338 3.14022 D31 -0.01571 0.00006 0.00000 0.01198 0.01193 -0.00378 D32 -2.66546 -0.00083 0.00000 0.00743 0.00718 -2.65828 D33 2.59677 0.00146 0.00000 0.03601 0.03580 2.63257 D34 -0.05298 0.00057 0.00000 0.03146 0.03105 -0.02193 D35 -2.53376 0.00198 0.00000 0.06183 0.06110 -2.47266 D36 1.19275 0.00034 0.00000 0.04164 0.04090 1.23364 D37 -0.01386 0.00006 0.00000 0.01036 0.01039 -0.00347 D38 3.11286 0.00015 0.00000 0.02939 0.02931 -3.14101 D39 2.65108 0.00171 0.00000 0.02051 0.02076 2.67183 D40 -0.50539 0.00180 0.00000 0.03954 0.03968 -0.46571 D41 -1.41165 -0.00006 0.00000 0.08706 0.08731 -1.32434 D42 2.28756 -0.00108 0.00000 0.07924 0.07932 2.36688 D43 0.03921 -0.00016 0.00000 -0.02967 -0.02958 0.00963 D44 -3.09049 -0.00026 0.00000 -0.04481 -0.04473 -3.13522 D45 0.45489 -0.00180 0.00000 -0.06878 -0.06942 0.38547 D46 -0.14296 -0.00194 0.00000 -0.11086 -0.11052 -0.25348 D47 0.55617 -0.00085 0.00000 0.03298 0.03372 0.58989 D48 2.55814 -0.00048 0.00000 0.04175 0.04244 2.60059 D49 -1.68594 -0.00039 0.00000 0.05217 0.05302 -1.63293 D50 -0.00206 -0.00024 0.00000 0.02406 0.02407 0.02201 D51 -2.20745 0.00243 0.00000 0.04251 0.04271 -2.16474 D52 2.06873 0.00105 0.00000 0.03755 0.03759 2.10631 D53 2.23245 -0.00282 0.00000 -0.00830 -0.00836 2.22409 D54 0.02705 -0.00014 0.00000 0.01015 0.01028 0.03733 D55 -1.97995 -0.00152 0.00000 0.00519 0.00516 -1.97479 D56 -2.03901 -0.00189 0.00000 0.00178 0.00177 -2.03724 D57 2.03878 0.00078 0.00000 0.02023 0.02041 2.05919 D58 0.03178 -0.00060 0.00000 0.01527 0.01529 0.04707 D59 -0.71991 0.00155 0.00000 0.06494 0.06444 -0.65547 D60 1.50891 0.00099 0.00000 0.05095 0.05026 1.55917 D61 -2.72671 0.00095 0.00000 0.05569 0.05521 -2.67151 Item Value Threshold Converged? Maximum Force 0.010739 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.202940 0.001800 NO RMS Displacement 0.048447 0.001200 NO Predicted change in Energy=-1.536936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384920 1.005046 0.715419 2 6 0 -1.400908 0.991270 -0.673340 3 6 0 -0.223936 1.294151 -1.350218 4 6 0 -0.187730 1.312719 1.358897 5 1 0 -2.246789 0.625183 1.284918 6 1 0 -2.273387 0.591890 -1.212676 7 1 0 -0.154589 1.122707 -2.436927 8 1 0 -0.095996 1.171813 2.448470 9 6 0 -0.008355 -1.541860 1.125371 10 6 0 0.926218 -0.453498 0.726703 11 6 0 0.960408 -0.443610 -0.680480 12 6 0 0.055342 -1.524452 -1.158439 13 8 0 -0.508606 -2.174275 -0.034854 14 1 0 1.729772 -0.149583 1.401048 15 1 0 1.806362 -0.105455 -1.281279 16 8 0 -0.272007 -1.936323 -2.259942 17 8 0 -0.404122 -1.988377 2.189850 18 6 0 0.749504 2.296001 0.740814 19 1 0 1.793952 2.168131 1.128083 20 1 0 0.411368 3.314725 1.087486 21 6 0 0.741408 2.273943 -0.777577 22 1 0 1.770500 2.096591 -1.186111 23 1 0 0.447926 3.295442 -1.155233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388920 0.000000 3 C 2.387116 1.391102 0.000000 4 C 1.393553 2.388539 2.709421 0.000000 5 H 1.100656 2.164327 3.388716 2.172074 0.000000 6 H 2.162781 1.100730 2.170793 3.388591 2.497957 7 H 3.385978 2.163521 1.102333 3.800721 4.298484 8 H 2.166242 3.388376 3.802810 1.102469 2.505708 9 C 2.923991 3.404602 3.770673 2.869727 3.119634 10 C 2.732918 3.076198 2.948005 2.181759 3.397518 11 C 3.089936 2.763104 2.207042 2.926085 3.910399 12 C 3.461800 2.947005 2.838890 3.800737 3.986317 13 O 3.382146 3.350304 3.720376 3.768903 3.549653 14 H 3.391838 3.925021 3.670260 2.411829 4.052997 15 H 3.924831 3.443686 2.466933 3.599743 4.852549 16 O 4.329319 3.516038 3.356467 4.864090 4.798657 17 O 3.478002 4.250852 4.831102 3.410945 3.323405 18 C 2.494589 2.885555 2.514697 1.492407 3.473536 19 H 3.410027 3.851916 3.313259 2.170729 4.328149 20 H 2.949526 3.432681 3.229355 2.107276 3.786611 21 C 2.891437 2.499127 1.489899 2.520272 3.987684 22 H 3.842390 3.397425 2.156065 3.305478 4.940611 23 H 3.479163 2.993262 2.120043 3.264368 4.510666 6 7 8 9 10 6 H 0.000000 7 H 2.503970 0.000000 8 H 4.298992 4.885995 0.000000 9 C 3.892265 4.450985 3.020314 0.000000 10 C 3.884778 3.696095 2.578961 1.488924 0.000000 11 C 3.436993 2.604165 3.676399 2.325027 1.407633 12 C 3.147193 2.947211 4.505834 2.284764 2.336478 13 O 3.486170 4.094554 4.187296 1.412912 2.366382 14 H 4.838039 4.460896 2.485278 2.243996 1.092156 15 H 4.139486 2.586355 4.377375 3.338925 2.219860 16 O 3.390303 3.066394 5.644523 3.418400 3.543242 17 O 4.661450 5.581055 3.185691 1.220297 2.503290 18 C 3.982209 3.506001 2.212410 3.930829 2.755208 19 H 4.950448 4.195119 2.511567 4.124603 2.790520 20 H 4.462341 4.188883 2.588777 4.874836 3.820307 21 C 3.479599 2.209434 3.510458 4.329401 3.120248 22 H 4.314842 2.493785 4.189176 4.663218 3.297670 23 H 3.836410 2.593558 4.218095 5.367387 4.221966 11 12 13 14 15 11 C 0.000000 12 C 1.488559 0.000000 13 O 2.360092 1.415186 0.000000 14 H 2.238556 3.353350 3.342384 0.000000 15 H 1.091305 2.257147 3.345544 2.683783 0.000000 16 O 2.498347 1.220699 2.250249 4.538988 2.937597 17 O 3.533701 3.411360 2.234901 2.925214 4.525525 18 C 3.093546 4.322602 4.708276 2.716195 3.312522 19 H 3.284340 4.678260 5.050810 2.334615 3.312759 20 H 4.189539 5.346828 5.677598 3.719939 4.388017 21 C 2.728092 3.878602 4.679831 3.405400 2.655067 22 H 2.713768 4.006806 4.975944 3.426419 2.204394 23 H 3.803753 4.835857 5.664627 4.477265 3.664333 16 17 18 19 20 16 O 0.000000 17 O 4.452058 0.000000 18 C 5.287778 4.667596 0.000000 19 H 5.709067 4.820315 1.121249 0.000000 20 H 6.264646 5.477511 1.127970 1.796626 0.000000 21 C 4.577200 5.318387 1.518573 2.179584 2.161160 22 H 4.646434 5.728269 2.189803 2.315418 2.915533 23 H 5.395373 6.311443 2.164446 2.880303 2.243100 21 22 23 21 C 0.000000 22 H 1.121331 0.000000 23 H 1.127925 1.785329 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.892983 -0.756897 1.417896 2 6 0 0.870458 0.630831 1.470826 3 6 0 1.296744 1.341188 0.353312 4 6 0 1.332977 -1.365791 0.244165 5 1 0 0.424079 -1.351204 2.216878 6 1 0 0.375339 1.144579 2.308995 7 1 0 1.128369 2.429067 0.295814 8 1 0 1.208504 -2.452634 0.107353 9 6 0 -1.486033 -1.133112 -0.239955 10 6 0 -0.304067 -0.706081 -1.038387 11 6 0 -0.297678 0.701524 -1.032214 12 6 0 -1.473415 1.151616 -0.237941 13 8 0 -2.175258 0.011282 0.220102 14 1 0 0.089314 -1.356919 -1.822266 15 1 0 0.127869 1.326586 -1.819077 16 8 0 -1.924218 2.242629 0.072821 17 8 0 -1.967707 -2.209216 0.074871 18 6 0 2.409667 -0.719571 -0.562319 19 1 0 2.398728 -1.077544 -1.624833 20 1 0 3.387071 -1.073553 -0.124490 21 6 0 2.379112 0.797942 -0.514539 22 1 0 2.313251 1.234922 -1.545119 23 1 0 3.360461 1.169262 -0.100668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2490241 0.8496009 0.6473360 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 467.5688864328 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.010122 -0.000032 -0.000980 Ang= 1.17 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) = -0.507426872707E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004281633 -0.000749103 0.014650745 2 6 0.003233989 -0.000717041 -0.013754331 3 6 -0.000846015 0.001484763 -0.001810007 4 6 -0.002138618 0.002718507 0.000434744 5 1 -0.000037103 -0.000270362 0.000473437 6 1 -0.000125528 0.000046434 -0.000628096 7 1 0.000540683 -0.000896817 0.000325033 8 1 0.000445156 -0.000664351 -0.000544275 9 6 -0.002524750 -0.001933822 -0.002196772 10 6 -0.000648082 -0.003339698 -0.006139481 11 6 0.001255772 -0.001827137 0.006692384 12 6 -0.000694409 0.000558137 0.004122829 13 8 0.002828755 0.004510137 -0.003249801 14 1 -0.000324581 0.002205555 -0.000104717 15 1 -0.001766135 0.001812307 -0.002575181 16 8 -0.000484494 -0.001137047 0.002962066 17 8 0.000160718 -0.000118707 0.000158093 18 6 -0.001719608 0.000774271 0.002720606 19 1 -0.000542554 -0.002401158 0.000120828 20 1 0.000707574 0.000389464 0.000224421 21 6 -0.001571615 0.001463382 -0.003438256 22 1 0.000838442 -0.001775684 0.001365429 23 1 -0.000869230 -0.000132031 0.000190303 ------------------------------------------------------------------- Cartesian Forces: Max 0.014650745 RMS 0.003172749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014478840 RMS 0.001937709 Search for a saddle point. Step number 24 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 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 --- -0.10607 -0.01228 0.00443 0.00635 0.01185 Eigenvalues --- 0.01347 0.01469 0.01609 0.02060 0.02486 Eigenvalues --- 0.02545 0.02741 0.02867 0.03317 0.03546 Eigenvalues --- 0.04327 0.04691 0.04857 0.05121 0.05570 Eigenvalues --- 0.05795 0.06036 0.06322 0.08016 0.08555 Eigenvalues --- 0.09549 0.09840 0.10352 0.11987 0.13340 Eigenvalues --- 0.13537 0.14086 0.14543 0.15290 0.17860 Eigenvalues --- 0.18788 0.21507 0.23197 0.27762 0.28525 Eigenvalues --- 0.32309 0.32991 0.37623 0.38403 0.39324 Eigenvalues --- 0.39765 0.39846 0.40132 0.40837 0.41130 Eigenvalues --- 0.41798 0.42213 0.43511 0.45864 0.50921 Eigenvalues --- 0.66429 0.79447 0.82445 0.97064 0.98819 Eigenvalues --- 1.16224 1.46048 1.46758 Eigenvectors required to have negative eigenvalues: D42 D33 D32 D40 R19 1 0.22078 -0.21910 0.21758 -0.21512 -0.20733 D39 D28 D10 D13 D6 1 -0.20381 0.20340 -0.19649 0.19131 0.19125 RFO step: Lambda0=1.289208644D-04 Lambda=-1.27056503D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.830 Iteration 1 RMS(Cart)= 0.09219730 RMS(Int)= 0.00635555 Iteration 2 RMS(Cart)= 0.02111419 RMS(Int)= 0.00183147 Iteration 3 RMS(Cart)= 0.00027691 RMS(Int)= 0.00182700 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00182700 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62468 0.01448 0.00000 0.05056 0.05025 2.67493 R2 2.63343 -0.00359 0.00000 -0.00772 -0.00780 2.62563 R3 2.07994 0.00037 0.00000 0.00007 0.00007 2.08001 R4 2.62880 -0.00256 0.00000 -0.00162 -0.00182 2.62698 R5 2.08008 0.00039 0.00000 0.00041 0.00041 2.08049 R6 2.08311 -0.00015 0.00000 -0.00114 -0.00114 2.08196 R7 2.81550 -0.00138 0.00000 -0.00145 -0.00135 2.81416 R8 2.08337 -0.00042 0.00000 -0.00173 -0.00173 2.08164 R9 2.82024 -0.00191 0.00000 -0.00473 -0.00460 2.81564 R10 2.81366 0.00045 0.00000 0.01092 0.01065 2.82431 R11 2.67002 -0.00413 0.00000 -0.00659 -0.00673 2.66329 R12 2.30603 0.00013 0.00000 0.00033 0.00033 2.30636 R13 2.66004 -0.00509 0.00000 -0.00528 -0.00354 2.65650 R14 2.06388 0.00084 0.00000 0.00136 0.00184 2.06571 R15 2.81297 -0.00138 0.00000 -0.00132 -0.00105 2.81192 R16 2.06227 0.00152 0.00000 0.01145 0.01312 2.07538 R17 2.67431 -0.00641 0.00000 -0.02956 -0.02938 2.64493 R18 2.30679 -0.00216 0.00000 -0.00201 -0.00201 2.30478 R19 4.41178 -0.00038 0.00000 0.11113 0.10959 4.52138 R20 4.16570 -0.00036 0.00000 0.22246 0.22358 4.38928 R21 2.11885 -0.00098 0.00000 -0.00243 -0.00294 2.11591 R22 2.13155 0.00021 0.00000 -0.00091 -0.00091 2.13064 R23 2.86969 0.00346 0.00000 0.01221 0.01073 2.88042 R24 2.11901 -0.00076 0.00000 -0.00359 -0.00402 2.11499 R25 2.13147 0.00004 0.00000 -0.00383 -0.00383 2.12764 A1 2.06437 -0.00052 0.00000 -0.01229 -0.01352 2.05085 A2 2.10009 0.00066 0.00000 0.00228 0.00253 2.10261 A3 2.10597 -0.00010 0.00000 0.00509 0.00549 2.11146 A4 2.06533 -0.00035 0.00000 -0.01003 -0.01152 2.05381 A5 2.09745 0.00075 0.00000 0.00614 0.00634 2.10380 A6 2.10739 -0.00036 0.00000 -0.00252 -0.00219 2.10521 A7 2.09329 0.00069 0.00000 0.01275 0.01297 2.10626 A8 2.09944 -0.00105 0.00000 -0.01724 -0.01720 2.08224 A9 2.02686 0.00076 0.00000 0.00840 0.00816 2.03502 A10 2.09395 0.00039 0.00000 0.01088 0.01115 2.10511 A11 2.08718 -0.00016 0.00000 -0.01295 -0.01319 2.07399 A12 2.02780 0.00028 0.00000 0.00828 0.00811 2.03591 A13 1.90662 -0.00095 0.00000 -0.00807 -0.00834 1.89828 A14 2.35266 0.00038 0.00000 -0.01038 -0.01026 2.34240 A15 2.02383 0.00058 0.00000 0.01853 0.01865 2.04249 A16 1.86299 0.00053 0.00000 0.00321 0.00371 1.86670 A17 2.09428 0.00026 0.00000 -0.01311 -0.01505 2.07923 A18 2.21108 -0.00042 0.00000 0.02206 0.02315 2.23423 A19 1.87666 -0.00157 0.00000 -0.01103 -0.01211 1.86455 A20 2.17896 0.00157 0.00000 0.02097 0.02210 2.20106 A21 2.11711 0.00026 0.00000 -0.00732 -0.00677 2.11034 A22 1.89734 0.00177 0.00000 0.01230 0.01274 1.91008 A23 2.34308 0.00181 0.00000 0.01146 0.01107 2.35415 A24 2.04275 -0.00358 0.00000 -0.02367 -0.02406 2.01869 A25 1.88109 0.00023 0.00000 0.00359 0.00383 1.88492 A26 1.79701 0.00043 0.00000 0.01480 0.01581 1.81283 A27 1.84747 0.00074 0.00000 -0.07469 -0.07985 1.76762 A28 1.94637 -0.00255 0.00000 0.01432 0.01631 1.96268 A29 1.85407 0.00083 0.00000 0.00660 0.00580 1.85987 A30 1.98361 0.00120 0.00000 -0.01109 -0.01305 1.97055 A31 1.85051 0.00086 0.00000 0.00364 0.00325 1.85376 A32 1.92694 0.00022 0.00000 -0.03866 -0.04061 1.88633 A33 1.89529 -0.00051 0.00000 0.02919 0.03200 1.92729 A34 1.69914 -0.00351 0.00000 -0.03185 -0.02933 1.66982 A35 1.97938 0.00167 0.00000 0.00463 0.00413 1.98351 A36 1.92900 -0.00299 0.00000 0.01033 0.00862 1.93762 A37 1.87370 0.00055 0.00000 -0.00683 -0.00799 1.86572 A38 1.94088 0.00018 0.00000 -0.06980 -0.07151 1.86937 A39 1.89971 -0.00077 0.00000 0.03146 0.03327 1.93298 A40 1.83387 0.00140 0.00000 0.03576 0.03841 1.87227 A41 1.76059 -0.00454 0.00000 -0.01570 -0.02528 1.73530 D1 -0.00758 0.00020 0.00000 0.02097 0.02120 0.01362 D2 2.96271 0.00041 0.00000 -0.02116 -0.02165 2.94106 D3 -2.97939 -0.00006 0.00000 0.05293 0.05360 -2.92579 D4 -0.00910 0.00015 0.00000 0.01079 0.01074 0.00164 D5 -2.96635 0.00022 0.00000 0.07163 0.07236 -2.89398 D6 0.59487 -0.00121 0.00000 0.05299 0.05387 0.64874 D7 0.00487 0.00055 0.00000 0.03927 0.03948 0.04435 D8 -2.71710 -0.00088 0.00000 0.02063 0.02098 -2.69611 D9 2.95614 -0.00018 0.00000 -0.06993 -0.07073 2.88542 D10 -0.57537 0.00117 0.00000 -0.05657 -0.05728 -0.63265 D11 -0.01313 -0.00051 0.00000 -0.02842 -0.02870 -0.04183 D12 2.73854 0.00084 0.00000 -0.01506 -0.01526 2.72328 D13 0.54105 -0.00050 0.00000 0.02375 0.02473 0.56578 D14 2.73416 -0.00137 0.00000 -0.05759 -0.05980 2.67436 D15 -1.55807 -0.00094 0.00000 -0.01378 -0.01413 -1.57220 D16 -2.97621 0.00080 0.00000 0.03784 0.03897 -2.93724 D17 -0.78310 -0.00007 0.00000 -0.04350 -0.04556 -0.82866 D18 1.20785 0.00036 0.00000 0.00031 0.00011 1.20796 D19 -2.76886 0.00151 0.00000 -0.03620 -0.03505 -2.80391 D20 1.50582 0.00130 0.00000 -0.05154 -0.05081 1.45500 D21 -0.57708 0.00068 0.00000 -0.08559 -0.08664 -0.66372 D22 0.77693 0.00010 0.00000 -0.05501 -0.05380 0.72313 D23 -1.23158 -0.00011 0.00000 -0.07035 -0.06956 -1.30114 D24 2.96872 -0.00073 0.00000 -0.10440 -0.10539 2.86332 D25 0.00988 -0.00006 0.00000 -0.01077 -0.01010 -0.00022 D26 -2.66700 -0.00063 0.00000 -0.04055 -0.03997 -2.70697 D27 3.13794 0.00010 0.00000 -0.00304 -0.00302 3.13493 D28 0.46106 -0.00047 0.00000 -0.03283 -0.03288 0.42819 D29 -0.01205 0.00010 0.00000 -0.00042 -0.00084 -0.01288 D30 3.14022 -0.00004 0.00000 -0.00630 -0.00633 3.13389 D31 -0.00378 0.00000 0.00000 0.01695 0.01616 0.01238 D32 -2.65828 -0.00045 0.00000 0.01528 0.01322 -2.64506 D33 2.63257 0.00089 0.00000 0.03653 0.03544 2.66801 D34 -0.02193 0.00043 0.00000 0.03487 0.03250 0.01058 D35 -2.47266 0.00115 0.00000 0.11501 0.11009 -2.36257 D36 1.23364 0.00013 0.00000 0.08718 0.08226 1.31590 D37 -0.00347 0.00005 0.00000 -0.01787 -0.01743 -0.02090 D38 -3.14101 -0.00010 0.00000 -0.04760 -0.04818 3.09400 D39 2.67183 0.00095 0.00000 -0.00670 -0.00484 2.66699 D40 -0.46571 0.00081 0.00000 -0.03643 -0.03559 -0.50130 D41 -1.32434 -0.00007 0.00000 0.13954 0.13793 -1.18641 D42 2.36688 -0.00020 0.00000 0.13702 0.13432 2.50120 D43 0.00963 -0.00008 0.00000 0.01104 0.01111 0.02074 D44 -3.13522 0.00005 0.00000 0.03503 0.03535 -3.09987 D45 0.38547 -0.00127 0.00000 -0.07017 -0.06943 0.31604 D46 -0.25348 -0.00158 0.00000 -0.25219 -0.24982 -0.50330 D47 0.58989 -0.00096 0.00000 0.00752 0.01251 0.60239 D48 2.60059 -0.00077 0.00000 0.02463 0.02975 2.63033 D49 -1.63293 -0.00076 0.00000 0.04133 0.04838 -1.58455 D50 0.02201 -0.00030 0.00000 0.04212 0.04219 0.06420 D51 -2.16474 0.00227 0.00000 0.08084 0.08246 -2.08228 D52 2.10631 0.00093 0.00000 0.05813 0.05832 2.16464 D53 2.22409 -0.00260 0.00000 0.02118 0.02238 2.24647 D54 0.03733 -0.00003 0.00000 0.05990 0.06265 0.09999 D55 -1.97479 -0.00137 0.00000 0.03720 0.03851 -1.93628 D56 -2.03724 -0.00173 0.00000 0.02097 0.02133 -2.01590 D57 2.05919 0.00084 0.00000 0.05969 0.06161 2.12080 D58 0.04707 -0.00050 0.00000 0.03698 0.03746 0.08453 D59 -0.65547 0.00085 0.00000 0.19233 0.19064 -0.46482 D60 1.55917 0.00089 0.00000 0.15332 0.15066 1.70983 D61 -2.67151 0.00088 0.00000 0.17596 0.17409 -2.49742 Item Value Threshold Converged? Maximum Force 0.014479 0.000450 NO RMS Force 0.001938 0.000300 NO Maximum Displacement 0.449594 0.001800 NO RMS Displacement 0.094865 0.001200 NO Predicted change in Energy=-4.405938D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370099 0.968440 0.679733 2 6 0 -1.349021 0.989427 -0.735466 3 6 0 -0.145431 1.298245 -1.358753 4 6 0 -0.188639 1.274734 1.343689 5 1 0 -2.227708 0.537894 1.218860 6 1 0 -2.190288 0.577043 -1.313648 7 1 0 -0.001107 1.098823 -2.432628 8 1 0 -0.074410 1.052972 2.416628 9 6 0 0.031589 -1.506504 1.157044 10 6 0 0.960219 -0.440283 0.672763 11 6 0 0.911010 -0.460864 -0.731986 12 6 0 -0.057588 -1.524025 -1.113636 13 8 0 -0.551912 -2.140356 0.041684 14 1 0 1.788376 -0.124933 1.312795 15 1 0 1.720503 -0.164419 -1.412416 16 8 0 -0.509922 -1.938029 -2.167917 17 8 0 -0.295094 -1.913832 2.260180 18 6 0 0.698024 2.332109 0.781720 19 1 0 1.745628 2.263083 1.170911 20 1 0 0.291571 3.318997 1.145143 21 6 0 0.756750 2.309388 -0.741229 22 1 0 1.822858 2.123777 -1.026854 23 1 0 0.466106 3.310490 -1.166634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415511 0.000000 3 C 2.400834 1.390138 0.000000 4 C 1.389425 2.398077 2.702890 0.000000 5 H 1.100691 2.189832 3.399720 2.171708 0.000000 6 H 2.190769 1.100947 2.168780 3.399237 2.533087 7 H 3.402635 2.170069 1.101728 3.785060 4.313439 8 H 2.168585 3.400642 3.784006 1.101555 2.517269 9 C 2.884078 3.423062 3.771894 2.796180 3.047591 10 C 2.723037 3.059374 2.893441 2.170553 3.379043 11 C 3.039624 2.685349 2.145546 2.920609 3.828167 12 C 3.339347 2.851009 2.834256 3.726751 3.794927 13 O 3.277370 3.321881 3.735027 3.672877 3.371507 14 H 3.401793 3.909020 3.591965 2.422521 4.071498 15 H 3.900291 3.348373 2.371492 3.648574 4.796376 16 O 4.158915 3.365413 3.355751 4.770372 4.533348 17 O 3.458460 4.302741 4.841128 3.319374 3.290944 18 C 2.479340 2.880112 2.522284 1.489974 3.459798 19 H 3.409562 3.851407 3.302457 2.179008 4.331972 20 H 2.915968 3.413961 3.247138 2.109273 3.753230 21 C 2.888038 2.485278 1.489187 2.512201 3.985866 22 H 3.800292 3.381195 2.160052 3.222805 4.895441 23 H 3.502273 2.977906 2.111875 3.297683 4.542521 6 7 8 9 10 6 H 0.000000 7 H 2.513342 0.000000 8 H 4.314905 4.850026 0.000000 9 C 3.922018 4.435599 2.854594 0.000000 10 C 3.860891 3.596727 2.518201 1.494560 0.000000 11 C 3.321691 2.481282 3.629948 2.331347 1.405761 12 C 3.000484 2.936369 4.370808 2.272498 2.324145 13 O 3.450429 4.113136 4.008206 1.409350 2.361154 14 H 4.818791 4.327588 2.464930 2.240379 1.093129 15 H 3.981684 2.366548 4.400605 3.354958 2.236538 16 O 3.143087 3.090539 5.491249 3.396294 3.531858 17 O 4.750629 5.584350 2.979112 1.220471 2.503408 18 C 3.976578 3.513091 2.214897 3.914071 2.786894 19 H 4.950475 4.170381 2.515694 4.141004 2.858882 20 H 4.441125 4.220815 2.624020 4.832514 3.847391 21 C 3.466081 2.213740 3.498781 4.323232 3.098623 22 H 4.310451 2.520631 4.074778 4.599674 3.194879 23 H 3.814417 2.590849 4.269462 5.365791 4.206640 11 12 13 14 15 11 C 0.000000 12 C 1.488002 0.000000 13 O 2.357838 1.399637 0.000000 14 H 2.250278 3.354491 3.339850 0.000000 15 H 1.098246 2.258186 3.344040 2.726342 0.000000 16 O 2.502591 1.219636 2.219243 4.548060 2.948096 17 O 3.538200 3.404555 2.244771 2.904917 4.539938 18 C 3.183923 4.362694 4.702440 2.740066 3.477405 19 H 3.426003 4.776289 5.093538 2.392610 3.544993 20 H 4.265521 5.355265 5.633261 3.758881 4.551608 21 C 2.774560 3.936609 4.703805 3.348013 2.738436 22 H 2.756590 4.104884 4.996413 3.245281 2.322709 23 H 3.822299 4.863085 5.675219 4.438254 3.702554 16 17 18 19 20 16 O 0.000000 17 O 4.433372 0.000000 18 C 5.328562 4.604362 0.000000 19 H 5.821050 4.774691 1.119692 0.000000 20 H 6.265388 5.382377 1.127488 1.797193 0.000000 21 C 4.656227 5.286816 1.524250 2.153208 2.189544 22 H 4.821012 5.620730 2.139999 2.203530 2.913926 23 H 5.431588 6.294126 2.192509 2.863277 2.318372 21 22 23 21 C 0.000000 22 H 1.119205 0.000000 23 H 1.125898 1.807928 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806116 -0.622733 1.452504 2 6 0 0.844069 0.790292 1.377727 3 6 0 1.316142 1.362174 0.201895 4 6 0 1.259693 -1.336074 0.349819 5 1 0 0.260152 -1.124155 2.266150 6 1 0 0.329608 1.404468 2.132845 7 1 0 1.148534 2.430150 -0.010569 8 1 0 1.044173 -2.411737 0.250191 9 6 0 -1.465706 -1.145470 -0.245576 10 6 0 -0.280852 -0.704771 -1.042832 11 6 0 -0.293529 0.700895 -1.053111 12 6 0 -1.471867 1.127014 -0.250558 13 8 0 -2.160019 -0.004110 0.203305 14 1 0 0.135071 -1.379747 -1.795392 15 1 0 0.114577 1.346109 -1.842600 16 8 0 -1.931505 2.200923 0.100107 17 8 0 -1.923943 -2.232326 0.067970 18 6 0 2.430999 -0.815988 -0.410165 19 1 0 2.497622 -1.247528 -1.441205 20 1 0 3.351502 -1.167084 0.138136 21 6 0 2.431721 0.703356 -0.532353 22 1 0 2.392096 0.945848 -1.624254 23 1 0 3.389678 1.135593 -0.128450 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2662856 0.8606807 0.6516058 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 469.0704637227 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 0.022360 0.007055 0.001383 Ang= 2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.491452383076E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-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 -0.001501734 -0.002576847 -0.018091879 2 6 -0.002582161 -0.003660061 0.017068593 3 6 -0.000103844 0.001294776 -0.001566504 4 6 0.002717429 0.002330529 0.003280291 5 1 -0.000012485 0.000681865 -0.001221178 6 1 -0.000376849 0.000916214 0.001418642 7 1 -0.002013723 0.002621787 -0.001457020 8 1 -0.001207706 0.001327350 0.001042808 9 6 0.003154523 0.002951128 -0.000142529 10 6 -0.002454416 -0.003294625 0.003527259 11 6 0.007210616 0.002679355 0.000600536 12 6 -0.000110864 0.003081244 -0.005110752 13 8 -0.002840812 -0.003208196 0.009189567 14 1 0.000134207 0.001955558 -0.002425455 15 1 -0.002111723 -0.001503672 0.002140559 16 8 0.000514857 -0.001535051 -0.005158618 17 8 -0.000669017 -0.001016787 -0.001682227 18 6 -0.001584791 0.000890915 -0.002018512 19 1 -0.000165319 -0.002705280 0.003898513 20 1 0.000435752 -0.000089459 -0.002021011 21 6 0.001488317 -0.000655899 0.001720980 22 1 0.001420180 -0.000610713 -0.005251151 23 1 0.000659565 0.000125868 0.002259087 ------------------------------------------------------------------- Cartesian Forces: Max 0.018091879 RMS 0.003944384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016492824 RMS 0.002421572 Search for a saddle point. Step number 25 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 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 --- -0.10600 0.00107 0.00279 0.00622 0.01182 Eigenvalues --- 0.01334 0.01596 0.02028 0.02200 0.02498 Eigenvalues --- 0.02593 0.02823 0.02860 0.03362 0.03560 Eigenvalues --- 0.04363 0.04693 0.04930 0.05151 0.05627 Eigenvalues --- 0.05854 0.06040 0.06292 0.08140 0.08561 Eigenvalues --- 0.09606 0.09760 0.10198 0.12088 0.13395 Eigenvalues --- 0.13477 0.14099 0.14553 0.15284 0.17851 Eigenvalues --- 0.18739 0.21441 0.23103 0.27775 0.28786 Eigenvalues --- 0.32457 0.33101 0.37565 0.38411 0.39335 Eigenvalues --- 0.39773 0.39840 0.40125 0.40836 0.41133 Eigenvalues --- 0.41823 0.42201 0.43507 0.46105 0.51224 Eigenvalues --- 0.66518 0.79249 0.82559 0.97343 0.98575 Eigenvalues --- 1.16493 1.46141 1.46829 Eigenvectors required to have negative eigenvalues: D42 D32 D33 D40 D28 1 0.23595 0.22948 -0.21891 -0.21606 0.20798 D39 R1 R19 D10 D6 1 -0.20649 -0.19570 -0.19459 -0.19069 0.18840 RFO step: Lambda0=1.225506976D-05 Lambda=-4.12434590D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04375440 RMS(Int)= 0.00120197 Iteration 2 RMS(Cart)= 0.00159913 RMS(Int)= 0.00041243 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00041243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67493 -0.01649 0.00000 -0.03107 -0.03108 2.64385 R2 2.62563 0.00379 0.00000 0.00670 0.00668 2.63231 R3 2.08001 -0.00086 0.00000 -0.00026 -0.00026 2.07974 R4 2.62698 0.00333 0.00000 0.00449 0.00449 2.63148 R5 2.08049 -0.00080 0.00000 -0.00047 -0.00047 2.08002 R6 2.08196 0.00068 0.00000 0.00112 0.00112 2.08308 R7 2.81416 0.00208 0.00000 0.00242 0.00244 2.81659 R8 2.08164 0.00062 0.00000 0.00126 0.00126 2.08290 R9 2.81564 -0.00007 0.00000 0.00035 0.00035 2.81599 R10 2.82431 -0.00195 0.00000 -0.00893 -0.00896 2.81535 R11 2.66329 -0.00025 0.00000 -0.00081 -0.00091 2.66237 R12 2.30636 -0.00100 0.00000 0.00031 0.00031 2.30666 R13 2.65650 0.00180 0.00000 0.00396 0.00476 2.66126 R14 2.06571 -0.00088 0.00000 -0.00112 -0.00079 2.06492 R15 2.81192 0.00220 0.00000 0.00208 0.00216 2.81408 R16 2.07538 -0.00312 0.00000 -0.00965 -0.00914 2.06624 R17 2.64493 0.00826 0.00000 0.01612 0.01608 2.66102 R18 2.30478 0.00479 0.00000 0.00154 0.00154 2.30632 R19 4.52138 -0.00100 0.00000 -0.19969 -0.19990 4.32148 R20 4.38928 0.00035 0.00000 -0.18139 -0.18131 4.20797 R21 2.11591 0.00163 0.00000 0.00426 0.00402 2.11993 R22 2.13064 -0.00089 0.00000 -0.00152 -0.00152 2.12913 R23 2.88042 0.00008 0.00000 -0.00130 -0.00201 2.87840 R24 2.11499 0.00425 0.00000 0.00603 0.00580 2.12079 R25 2.12764 -0.00091 0.00000 0.00017 0.00017 2.12781 A1 2.05085 0.00239 0.00000 0.01056 0.00995 2.06080 A2 2.10261 -0.00200 0.00000 -0.00203 -0.00198 2.10063 A3 2.11146 -0.00009 0.00000 -0.00280 -0.00272 2.10873 A4 2.05381 0.00124 0.00000 0.01048 0.00978 2.06359 A5 2.10380 -0.00168 0.00000 -0.00374 -0.00380 2.09999 A6 2.10521 0.00069 0.00000 0.00113 0.00108 2.10629 A7 2.10626 -0.00052 0.00000 -0.01230 -0.01214 2.09411 A8 2.08224 0.00069 0.00000 0.01508 0.01484 2.09708 A9 2.03502 -0.00031 0.00000 -0.00702 -0.00697 2.02805 A10 2.10511 -0.00022 0.00000 -0.00881 -0.00859 2.09652 A11 2.07399 -0.00027 0.00000 0.01098 0.01063 2.08462 A12 2.03591 0.00035 0.00000 -0.00393 -0.00382 2.03209 A13 1.89828 0.00138 0.00000 0.00387 0.00385 1.90213 A14 2.34240 0.00139 0.00000 0.00813 0.00814 2.35054 A15 2.04249 -0.00277 0.00000 -0.01200 -0.01199 2.03050 A16 1.86670 0.00111 0.00000 0.00106 0.00097 1.86766 A17 2.07923 -0.00010 0.00000 0.02432 0.02360 2.10284 A18 2.23423 -0.00120 0.00000 -0.03336 -0.03267 2.20156 A19 1.86455 0.00032 0.00000 0.00260 0.00232 1.86687 A20 2.20106 0.00282 0.00000 0.00182 0.00238 2.20344 A21 2.11034 -0.00289 0.00000 -0.01016 -0.01043 2.09991 A22 1.91008 -0.00232 0.00000 -0.00651 -0.00651 1.90357 A23 2.35415 -0.00095 0.00000 -0.00085 -0.00106 2.35310 A24 2.01869 0.00328 0.00000 0.00802 0.00781 2.02650 A25 1.88492 -0.00048 0.00000 -0.00042 -0.00046 1.88446 A26 1.81283 0.00288 0.00000 0.02376 0.02419 1.83701 A27 1.76762 0.00106 0.00000 0.03275 0.03233 1.79994 A28 1.96268 -0.00065 0.00000 -0.03430 -0.03378 1.92890 A29 1.85987 0.00020 0.00000 0.01080 0.01067 1.87054 A30 1.97055 -0.00028 0.00000 0.01004 0.00957 1.98012 A31 1.85376 -0.00036 0.00000 0.00273 0.00291 1.85668 A32 1.88633 0.00227 0.00000 0.03376 0.03334 1.91967 A33 1.92729 -0.00129 0.00000 -0.02499 -0.02427 1.90302 A34 1.66982 0.00540 0.00000 0.03449 0.03423 1.70404 A35 1.98351 -0.00193 0.00000 -0.00103 -0.00146 1.98205 A36 1.93762 0.00200 0.00000 -0.01556 -0.01560 1.92202 A37 1.86572 0.00011 0.00000 0.01214 0.01184 1.87755 A38 1.86937 0.00171 0.00000 0.04574 0.04524 1.91461 A39 1.93298 -0.00117 0.00000 -0.02830 -0.02759 1.90539 A40 1.87227 -0.00068 0.00000 -0.01528 -0.01460 1.85768 A41 1.73530 0.00695 0.00000 0.02948 0.02767 1.76298 D1 0.01362 0.00036 0.00000 -0.00183 -0.00175 0.01187 D2 2.94106 0.00180 0.00000 0.03915 0.03906 2.98011 D3 -2.92579 -0.00130 0.00000 -0.03285 -0.03270 -2.95849 D4 0.00164 0.00014 0.00000 0.00813 0.00811 0.00976 D5 -2.89398 -0.00163 0.00000 -0.05339 -0.05323 -2.94722 D6 0.64874 -0.00131 0.00000 -0.04762 -0.04746 0.60128 D7 0.04435 -0.00019 0.00000 -0.02210 -0.02204 0.02231 D8 -2.69611 0.00013 0.00000 -0.01633 -0.01627 -2.71238 D9 2.88542 0.00151 0.00000 0.06089 0.06076 2.94618 D10 -0.63265 0.00104 0.00000 0.04663 0.04655 -0.58610 D11 -0.04183 0.00038 0.00000 0.02050 0.02042 -0.02142 D12 2.72328 -0.00010 0.00000 0.00624 0.00622 2.72950 D13 0.56578 -0.00267 0.00000 -0.04573 -0.04541 0.52037 D14 2.67436 -0.00034 0.00000 0.00157 0.00092 2.67528 D15 -1.57220 -0.00003 0.00000 -0.01793 -0.01800 -1.59020 D16 -2.93724 -0.00318 0.00000 -0.06079 -0.06042 -2.99767 D17 -0.82866 -0.00085 0.00000 -0.01349 -0.01410 -0.84276 D18 1.20796 -0.00054 0.00000 -0.03300 -0.03301 1.17495 D19 -2.80391 -0.00079 0.00000 0.02215 0.02267 -2.78124 D20 1.45500 -0.00013 0.00000 0.03058 0.03075 1.48575 D21 -0.66372 0.00150 0.00000 0.04827 0.04793 -0.61580 D22 0.72313 -0.00036 0.00000 0.02899 0.02949 0.75262 D23 -1.30114 0.00029 0.00000 0.03742 0.03756 -1.26358 D24 2.86332 0.00193 0.00000 0.05510 0.05474 2.91806 D25 -0.00022 0.00003 0.00000 -0.01161 -0.01153 -0.01175 D26 -2.70697 0.00071 0.00000 0.01419 0.01432 -2.69265 D27 3.13493 -0.00040 0.00000 -0.01194 -0.01195 3.12298 D28 0.42819 0.00027 0.00000 0.01386 0.01390 0.44208 D29 -0.01288 -0.00007 0.00000 0.02489 0.02486 0.01198 D30 3.13389 0.00026 0.00000 0.02509 0.02512 -3.12417 D31 0.01238 0.00006 0.00000 -0.00548 -0.00567 0.00671 D32 -2.64506 0.00051 0.00000 0.00945 0.00926 -2.63580 D33 2.66801 -0.00024 0.00000 -0.01389 -0.01400 2.65402 D34 0.01058 0.00021 0.00000 0.00105 0.00093 0.01150 D35 -2.36257 -0.00155 0.00000 -0.02594 -0.02648 -2.38905 D36 1.31590 -0.00144 0.00000 -0.00860 -0.00897 1.30693 D37 -0.02090 -0.00006 0.00000 0.02127 0.02130 0.00040 D38 3.09400 0.00053 0.00000 0.05501 0.05486 -3.13433 D39 2.66699 0.00137 0.00000 0.01104 0.01145 2.67844 D40 -0.50130 0.00195 0.00000 0.04478 0.04500 -0.45629 D41 -1.18641 0.00026 0.00000 -0.03046 -0.03081 -1.21722 D42 2.50120 -0.00032 0.00000 -0.01738 -0.01787 2.48333 D43 0.02074 0.00007 0.00000 -0.02860 -0.02853 -0.00779 D44 -3.09987 -0.00033 0.00000 -0.05502 -0.05493 3.12839 D45 0.31604 0.00068 0.00000 -0.03025 -0.03008 0.28596 D46 -0.50330 0.00163 0.00000 0.08281 0.08307 -0.42024 D47 0.60239 0.00338 0.00000 0.02857 0.02929 0.63168 D48 2.63033 0.00306 0.00000 0.02513 0.02620 2.65653 D49 -1.58455 0.00252 0.00000 0.01453 0.01646 -1.56809 D50 0.06420 0.00112 0.00000 -0.00087 -0.00091 0.06329 D51 -2.08228 -0.00139 0.00000 -0.01343 -0.01338 -2.09566 D52 2.16464 -0.00094 0.00000 -0.00650 -0.00649 2.15815 D53 2.24647 0.00177 0.00000 -0.01296 -0.01273 2.23374 D54 0.09999 -0.00074 0.00000 -0.02552 -0.02520 0.07479 D55 -1.93628 -0.00028 0.00000 -0.01859 -0.01830 -1.95459 D56 -2.01590 0.00195 0.00000 -0.00396 -0.00387 -2.01978 D57 2.12080 -0.00057 0.00000 -0.01652 -0.01634 2.10446 D58 0.08453 -0.00011 0.00000 -0.00959 -0.00945 0.07508 D59 -0.46482 -0.00337 0.00000 -0.07482 -0.07517 -0.53999 D60 1.70983 -0.00334 0.00000 -0.05499 -0.05611 1.65373 D61 -2.49742 -0.00418 0.00000 -0.07208 -0.07276 -2.57018 Item Value Threshold Converged? Maximum Force 0.016493 0.000450 NO RMS Force 0.002422 0.000300 NO Maximum Displacement 0.220183 0.001800 NO RMS Displacement 0.043928 0.001200 NO Predicted change in Energy=-2.381547D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378900 0.967751 0.687021 2 6 0 -1.371054 0.984234 -0.711924 3 6 0 -0.180909 1.303970 -1.360328 4 6 0 -0.197767 1.286652 1.353029 5 1 0 -2.241082 0.556522 1.233598 6 1 0 -2.231348 0.594304 -1.277069 7 1 0 -0.086817 1.148213 -2.447524 8 1 0 -0.108815 1.109051 2.437208 9 6 0 0.025565 -1.508046 1.150919 10 6 0 0.938664 -0.424409 0.690986 11 6 0 0.919443 -0.439470 -0.717083 12 6 0 -0.012628 -1.525991 -1.127292 13 8 0 -0.536064 -2.142608 0.025392 14 1 0 1.768418 -0.094218 1.320666 15 1 0 1.734637 -0.132783 -1.378101 16 8 0 -0.393406 -1.974800 -2.196441 17 8 0 -0.312997 -1.939905 2.241249 18 6 0 0.718927 2.306976 0.770639 19 1 0 1.754055 2.188627 1.186546 20 1 0 0.352910 3.316447 1.111845 21 6 0 0.763590 2.283267 -0.751706 22 1 0 1.811119 2.074744 -1.096236 23 1 0 0.495874 3.303648 -1.145410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399065 0.000000 3 C 2.395801 1.392517 0.000000 4 C 1.392961 2.394179 2.713465 0.000000 5 H 1.100552 2.173694 3.395798 2.173129 0.000000 6 H 2.173426 1.100700 2.171373 3.395911 2.510970 7 H 3.395205 2.165285 1.102320 3.804692 4.305998 8 H 2.167080 3.394976 3.803218 1.102224 2.510085 9 C 2.883972 3.410600 3.775768 2.810883 3.067078 10 C 2.703558 3.047496 2.906652 2.158125 3.371563 11 C 3.038775 2.696912 2.159658 2.917707 3.845266 12 C 3.373008 2.884282 2.844522 3.754628 3.857029 13 O 3.289750 3.319335 3.731656 3.692815 3.413525 14 H 3.381552 3.892398 3.597573 2.402859 4.062897 15 H 3.894870 3.367021 2.394554 3.634288 4.806501 16 O 4.236055 3.451880 3.390365 4.824322 4.646146 17 O 3.465001 4.288508 4.848868 3.348564 3.311347 18 C 2.490260 2.883689 2.521259 1.490157 3.469882 19 H 3.399334 3.849813 3.318625 2.156591 4.315913 20 H 2.948900 3.425989 3.232130 2.116951 3.789565 21 C 2.896684 2.499154 1.490476 2.519397 3.993887 22 H 3.818594 3.385724 2.152211 3.264293 4.914617 23 H 3.511266 3.008821 2.122012 3.285058 4.549429 6 7 8 9 10 6 H 0.000000 7 H 2.505153 0.000000 8 H 4.308824 4.884939 0.000000 9 C 3.925386 4.474051 2.919212 0.000000 10 C 3.867815 3.657184 2.549118 1.489818 0.000000 11 C 3.362998 2.554941 3.661254 2.330300 1.408281 12 C 3.072589 2.983267 4.433775 2.278602 2.329072 13 O 3.472906 4.140850 4.070956 1.408867 2.360094 14 H 4.818757 4.380044 2.493698 2.250613 1.092710 15 H 4.033348 2.470285 4.415547 3.347867 2.236010 16 O 3.289920 3.148055 5.573315 3.405615 3.537706 17 O 4.741397 5.618916 3.062062 1.220633 2.503337 18 C 3.978754 3.514048 2.213060 3.896121 2.741367 19 H 4.949213 4.204490 2.489965 4.080973 2.781798 20 H 4.449198 4.190908 2.615793 4.835743 3.809754 21 C 3.478255 2.210733 3.508425 4.305661 3.073031 22 H 4.308821 2.507310 4.135691 4.590674 3.193917 23 H 3.846507 2.584750 4.244650 5.352262 4.179332 11 12 13 14 15 11 C 0.000000 12 C 1.489146 0.000000 13 O 2.360179 1.408149 0.000000 14 H 2.234363 3.348820 3.344289 0.000000 15 H 1.093409 2.248748 3.341447 2.699254 0.000000 16 O 2.503860 1.220451 2.232724 4.536531 2.931087 17 O 3.538635 3.407142 2.236262 2.930242 4.534114 18 C 3.129935 4.339235 4.682862 2.677628 3.406050 19 H 3.350712 4.719471 5.035128 2.286827 3.459297 20 H 4.215785 5.347575 5.636659 3.698635 4.472828 21 C 2.727413 3.905640 4.677750 3.310112 2.678171 22 H 2.694460 4.036374 4.955136 3.247713 2.226763 23 H 3.791280 4.856368 5.665454 4.387071 3.660291 16 17 18 19 20 16 O 0.000000 17 O 4.438556 0.000000 18 C 5.326769 4.611243 0.000000 19 H 5.778436 4.736019 1.121817 0.000000 20 H 6.284826 5.417399 1.126686 1.800213 0.000000 21 C 4.642955 5.286965 1.523185 2.178715 2.170010 22 H 4.740168 5.636318 2.175325 2.286333 2.922981 23 H 5.455043 6.294328 2.171256 2.874771 2.261814 21 22 23 21 C 0.000000 22 H 1.122274 0.000000 23 H 1.125989 1.800692 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.828700 -0.665407 1.443386 2 6 0 0.849503 0.733288 1.418862 3 6 0 1.313930 1.365168 0.268150 4 6 0 1.287923 -1.347693 0.319136 5 1 0 0.313808 -1.199857 2.256076 6 1 0 0.358749 1.310413 2.217378 7 1 0 1.173549 2.451112 0.141156 8 1 0 1.119828 -2.432834 0.223681 9 6 0 -1.458008 -1.146313 -0.246876 10 6 0 -0.269744 -0.699753 -1.026728 11 6 0 -0.283535 0.708459 -1.028370 12 6 0 -1.474813 1.132220 -0.241708 13 8 0 -2.153656 -0.012720 0.217822 14 1 0 0.157825 -1.340942 -1.801374 15 1 0 0.122141 1.358067 -1.808742 16 8 0 -1.964137 2.206826 0.066978 17 8 0 -1.930726 -2.231575 0.050935 18 6 0 2.414094 -0.778683 -0.473666 19 1 0 2.422123 -1.208540 -1.509829 20 1 0 3.370402 -1.115717 0.017560 21 6 0 2.399813 0.742933 -0.541296 22 1 0 2.321755 1.073348 -1.610983 23 1 0 3.380796 1.139393 -0.156143 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2599323 0.8590425 0.6511093 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 468.7539155182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.008635 -0.002065 -0.002563 Ang= -1.06 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) = -0.514077528499E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000848363 -0.000276364 -0.002701042 2 6 -0.001055515 -0.000289473 0.002565392 3 6 0.000901286 -0.000437898 -0.000240800 4 6 0.000909736 -0.000235591 0.000422970 5 1 -0.000023543 0.000095882 -0.000097498 6 1 -0.000023694 0.000065140 0.000124504 7 1 -0.000179235 0.000258967 -0.000159235 8 1 -0.000214414 0.000249852 0.000150547 9 6 0.000226526 0.000502463 0.000000158 10 6 -0.000188909 -0.000160225 0.001108678 11 6 0.000455415 0.000638738 -0.000926683 12 6 -0.000232969 0.000202107 -0.000449589 13 8 -0.000160841 -0.000440405 0.000985131 14 1 0.000108456 0.000302607 -0.000030005 15 1 -0.000027463 -0.000054814 0.000287042 16 8 0.000129425 -0.000098735 -0.000561849 17 8 -0.000044347 -0.000146449 -0.000266068 18 6 -0.000138097 0.000529039 -0.000216268 19 1 -0.000029322 -0.000712016 0.000037621 20 1 0.000199293 -0.000006995 -0.000019990 21 6 0.000203294 0.000114894 0.000308030 22 1 0.000107982 -0.000054342 -0.000498008 23 1 -0.000074701 -0.000046383 0.000176963 ------------------------------------------------------------------- Cartesian Forces: Max 0.002701042 RMS 0.000599748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002276675 RMS 0.000311144 Search for a saddle point. Step number 26 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 17 18 19 21 22 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 --- -0.10717 0.00146 0.00580 0.00628 0.01183 Eigenvalues --- 0.01292 0.01583 0.02021 0.02223 0.02491 Eigenvalues --- 0.02593 0.02852 0.02875 0.03396 0.03570 Eigenvalues --- 0.04358 0.04699 0.04944 0.05138 0.05641 Eigenvalues --- 0.05899 0.06034 0.06291 0.08141 0.08613 Eigenvalues --- 0.09645 0.09816 0.10345 0.12114 0.13437 Eigenvalues --- 0.13570 0.14112 0.14550 0.15294 0.17872 Eigenvalues --- 0.18825 0.21483 0.23214 0.27660 0.28784 Eigenvalues --- 0.32626 0.33194 0.37609 0.38416 0.39347 Eigenvalues --- 0.39752 0.39844 0.40134 0.40838 0.41134 Eigenvalues --- 0.41819 0.42199 0.43497 0.46070 0.51229 Eigenvalues --- 0.66509 0.79421 0.82766 0.97670 0.98785 Eigenvalues --- 1.16813 1.46142 1.46845 Eigenvectors required to have negative eigenvalues: D42 D32 R19 D33 D40 1 0.23255 0.23238 -0.21422 -0.21301 -0.20845 D28 D39 R1 D10 D6 1 0.20591 -0.20303 -0.19927 -0.18960 0.18594 RFO step: Lambda0=8.550062036D-06 Lambda=-1.62082946D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02572730 RMS(Int)= 0.00049116 Iteration 2 RMS(Cart)= 0.00098263 RMS(Int)= 0.00009349 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00009349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64385 -0.00228 0.00000 -0.00497 -0.00493 2.63892 R2 2.63231 0.00107 0.00000 -0.00013 -0.00013 2.63218 R3 2.07974 -0.00007 0.00000 0.00017 0.00017 2.07991 R4 2.63148 0.00112 0.00000 0.00004 0.00007 2.63155 R5 2.08002 -0.00007 0.00000 -0.00001 -0.00001 2.08001 R6 2.08308 0.00011 0.00000 0.00010 0.00010 2.08318 R7 2.81659 0.00043 0.00000 0.00055 0.00056 2.81715 R8 2.08290 0.00009 0.00000 0.00020 0.00020 2.08311 R9 2.81599 0.00030 0.00000 0.00170 0.00166 2.81765 R10 2.81535 -0.00025 0.00000 -0.00117 -0.00118 2.81416 R11 2.66237 0.00000 0.00000 -0.00104 -0.00100 2.66138 R12 2.30666 -0.00017 0.00000 -0.00013 -0.00013 2.30654 R13 2.66126 0.00092 0.00000 0.00026 0.00013 2.66139 R14 2.06492 -0.00005 0.00000 0.00152 0.00144 2.06636 R15 2.81408 0.00029 0.00000 0.00054 0.00052 2.81460 R16 2.06624 -0.00035 0.00000 -0.00009 -0.00010 2.06614 R17 2.66102 0.00086 0.00000 0.00091 0.00095 2.66197 R18 2.30632 0.00049 0.00000 0.00018 0.00018 2.30650 R19 4.32148 -0.00045 0.00000 -0.08122 -0.08121 4.24027 R20 4.20797 -0.00032 0.00000 -0.01711 -0.01710 4.19087 R21 2.11993 0.00010 0.00000 -0.00089 -0.00082 2.11911 R22 2.12913 -0.00008 0.00000 -0.00068 -0.00068 2.12845 R23 2.87840 -0.00013 0.00000 -0.00075 -0.00070 2.87770 R24 2.12079 0.00033 0.00000 -0.00129 -0.00130 2.11949 R25 2.12781 -0.00009 0.00000 0.00021 0.00021 2.12802 A1 2.06080 0.00017 0.00000 0.00272 0.00265 2.06345 A2 2.10063 -0.00016 0.00000 -0.00108 -0.00104 2.09959 A3 2.10873 0.00001 0.00000 -0.00115 -0.00113 2.10761 A4 2.06359 0.00010 0.00000 0.00065 0.00061 2.06421 A5 2.09999 -0.00016 0.00000 -0.00056 -0.00053 2.09946 A6 2.10629 0.00007 0.00000 0.00051 0.00053 2.10682 A7 2.09411 -0.00007 0.00000 0.00043 0.00047 2.09459 A8 2.09708 0.00004 0.00000 -0.00139 -0.00149 2.09558 A9 2.02805 -0.00004 0.00000 0.00055 0.00061 2.02866 A10 2.09652 -0.00004 0.00000 -0.00184 -0.00178 2.09474 A11 2.08462 -0.00001 0.00000 0.00675 0.00659 2.09121 A12 2.03209 -0.00001 0.00000 -0.00258 -0.00250 2.02959 A13 1.90213 0.00023 0.00000 0.00067 0.00061 1.90274 A14 2.35054 0.00017 0.00000 0.00197 0.00199 2.35253 A15 2.03050 -0.00040 0.00000 -0.00267 -0.00264 2.02786 A16 1.86766 -0.00001 0.00000 -0.00039 -0.00034 1.86732 A17 2.10284 0.00003 0.00000 0.00214 0.00236 2.10520 A18 2.20156 -0.00005 0.00000 0.00005 -0.00022 2.20135 A19 1.86687 -0.00004 0.00000 0.00054 0.00056 1.86743 A20 2.20344 0.00018 0.00000 0.00018 -0.00001 2.20343 A21 2.09991 -0.00017 0.00000 0.00296 0.00310 2.10301 A22 1.90357 -0.00023 0.00000 -0.00119 -0.00124 1.90233 A23 2.35310 -0.00021 0.00000 -0.00134 -0.00132 2.35177 A24 2.02650 0.00044 0.00000 0.00251 0.00253 2.02903 A25 1.88446 0.00006 0.00000 0.00033 0.00034 1.88480 A26 1.83701 -0.00015 0.00000 -0.00771 -0.00809 1.82892 A27 1.79994 -0.00018 0.00000 0.02028 0.02004 1.81998 A28 1.92890 0.00001 0.00000 -0.00551 -0.00549 1.92341 A29 1.87054 0.00003 0.00000 0.00275 0.00284 1.87338 A30 1.98012 -0.00007 0.00000 0.00189 0.00156 1.98168 A31 1.85668 -0.00004 0.00000 0.00154 0.00145 1.85813 A32 1.91967 0.00011 0.00000 -0.00151 -0.00127 1.91840 A33 1.90302 -0.00003 0.00000 0.00105 0.00111 1.90413 A34 1.70404 0.00033 0.00000 0.02900 0.02905 1.73310 A35 1.98205 -0.00023 0.00000 0.00049 0.00026 1.98231 A36 1.92202 0.00018 0.00000 -0.00247 -0.00247 1.91955 A37 1.87755 0.00006 0.00000 -0.00141 -0.00134 1.87621 A38 1.91461 0.00018 0.00000 0.00296 0.00312 1.91773 A39 1.90539 -0.00009 0.00000 -0.00100 -0.00095 1.90444 A40 1.85768 -0.00010 0.00000 0.00141 0.00137 1.85904 A41 1.76298 0.00028 0.00000 -0.00699 -0.00715 1.75582 D1 0.01187 -0.00001 0.00000 -0.00927 -0.00929 0.00258 D2 2.98011 0.00009 0.00000 -0.00528 -0.00526 2.97485 D3 -2.95849 -0.00010 0.00000 -0.01233 -0.01238 -2.97087 D4 0.00976 -0.00001 0.00000 -0.00834 -0.00835 0.00141 D5 -2.94722 -0.00013 0.00000 -0.00640 -0.00646 -2.95368 D6 0.60128 0.00004 0.00000 -0.01229 -0.01237 0.58891 D7 0.02231 -0.00005 0.00000 -0.00332 -0.00334 0.01896 D8 -2.71238 0.00012 0.00000 -0.00921 -0.00925 -2.72163 D9 2.94618 0.00016 0.00000 0.00431 0.00436 2.95054 D10 -0.58610 -0.00005 0.00000 0.00323 0.00329 -0.58281 D11 -0.02142 0.00009 0.00000 0.00042 0.00042 -0.02099 D12 2.72950 -0.00013 0.00000 -0.00067 -0.00065 2.72884 D13 0.52037 -0.00005 0.00000 0.02505 0.02503 0.54540 D14 2.67528 0.00017 0.00000 0.02740 0.02742 2.70270 D15 -1.59020 0.00017 0.00000 0.02698 0.02700 -1.56320 D16 -2.99767 -0.00026 0.00000 0.02400 0.02399 -2.97368 D17 -0.84276 -0.00005 0.00000 0.02635 0.02638 -0.81638 D18 1.17495 -0.00005 0.00000 0.02593 0.02595 1.20090 D19 -2.78124 -0.00006 0.00000 0.04558 0.04552 -2.73572 D20 1.48575 -0.00003 0.00000 0.04507 0.04507 1.53082 D21 -0.61580 0.00004 0.00000 0.04071 0.04076 -0.57504 D22 0.75262 0.00011 0.00000 0.03984 0.03976 0.79238 D23 -1.26358 0.00014 0.00000 0.03933 0.03931 -1.22426 D24 2.91806 0.00021 0.00000 0.03497 0.03500 2.95306 D25 -0.01175 0.00006 0.00000 -0.00030 -0.00031 -0.01207 D26 -2.69265 0.00013 0.00000 -0.00366 -0.00362 -2.69627 D27 3.12298 -0.00008 0.00000 -0.00633 -0.00635 3.11663 D28 0.44208 0.00000 0.00000 -0.00969 -0.00966 0.43242 D29 0.01198 -0.00007 0.00000 0.00502 0.00504 0.01702 D30 -3.12417 0.00003 0.00000 0.00979 0.00980 -3.11438 D31 0.00671 -0.00002 0.00000 -0.00426 -0.00426 0.00246 D32 -2.63580 0.00010 0.00000 -0.01264 -0.01272 -2.64852 D33 2.65402 -0.00007 0.00000 0.00004 0.00016 2.65418 D34 0.01150 0.00004 0.00000 -0.00834 -0.00830 0.00320 D35 -2.38905 -0.00011 0.00000 -0.03658 -0.03666 -2.42571 D36 1.30693 -0.00003 0.00000 -0.04067 -0.04082 1.26612 D37 0.00040 -0.00003 0.00000 0.00751 0.00751 0.00790 D38 -3.13433 0.00011 0.00000 0.01259 0.01260 -3.12173 D39 2.67844 -0.00002 0.00000 0.01440 0.01437 2.69281 D40 -0.45629 0.00012 0.00000 0.01948 0.01946 -0.43683 D41 -1.21722 -0.00015 0.00000 -0.03156 -0.03134 -1.24856 D42 2.48333 -0.00007 0.00000 -0.04020 -0.04003 2.44331 D43 -0.00779 0.00007 0.00000 -0.00769 -0.00769 -0.01547 D44 3.12839 -0.00005 0.00000 -0.01171 -0.01173 3.11665 D45 0.28596 0.00008 0.00000 0.05257 0.05283 0.33879 D46 -0.42024 0.00028 0.00000 0.05238 0.05236 -0.36788 D47 0.63168 0.00006 0.00000 -0.03305 -0.03308 0.59861 D48 2.65653 0.00007 0.00000 -0.03174 -0.03170 2.62483 D49 -1.56809 0.00007 0.00000 -0.03041 -0.03023 -1.59832 D50 0.06329 0.00000 0.00000 -0.04384 -0.04384 0.01945 D51 -2.09566 -0.00020 0.00000 -0.04323 -0.04318 -2.13884 D52 2.15815 -0.00013 0.00000 -0.04602 -0.04605 2.11210 D53 2.23374 0.00004 0.00000 -0.05088 -0.05089 2.18285 D54 0.07479 -0.00016 0.00000 -0.05026 -0.05023 0.02456 D55 -1.95459 -0.00009 0.00000 -0.05305 -0.05310 -2.00768 D56 -2.01978 0.00004 0.00000 -0.04926 -0.04922 -2.06900 D57 2.10446 -0.00017 0.00000 -0.04865 -0.04856 2.05590 D58 0.07508 -0.00009 0.00000 -0.05144 -0.05142 0.02366 D59 -0.53999 -0.00006 0.00000 -0.03805 -0.03800 -0.57799 D60 1.65373 -0.00010 0.00000 -0.03706 -0.03720 1.61653 D61 -2.57018 -0.00017 0.00000 -0.03590 -0.03591 -2.60609 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.107968 0.001800 NO RMS Displacement 0.025691 0.001200 NO Predicted change in Energy=-8.204223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380139 0.973894 0.692598 2 6 0 -1.376521 0.974961 -0.703853 3 6 0 -0.190813 1.295354 -1.360096 4 6 0 -0.197911 1.296544 1.354700 5 1 0 -2.243540 0.573342 1.245327 6 1 0 -2.237716 0.576420 -1.261557 7 1 0 -0.100451 1.132067 -2.446557 8 1 0 -0.112846 1.134875 2.441790 9 6 0 0.008727 -1.510130 1.145030 10 6 0 0.930068 -0.425448 0.706528 11 6 0 0.931621 -0.431123 -0.701808 12 6 0 0.008457 -1.517177 -1.133820 13 8 0 -0.537608 -2.135923 0.007787 14 1 0 1.750263 -0.097037 1.350814 15 1 0 1.752940 -0.111071 -1.348671 16 8 0 -0.345810 -1.965359 -2.212415 17 8 0 -0.344091 -1.954075 2.225869 18 6 0 0.735428 2.296179 0.760733 19 1 0 1.773667 2.138033 1.153865 20 1 0 0.410044 3.313321 1.118729 21 6 0 0.750020 2.285038 -0.761969 22 1 0 1.791741 2.095689 -1.131989 23 1 0 0.455884 3.303800 -1.141053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396456 0.000000 3 C 2.394031 1.392555 0.000000 4 C 1.392891 2.393779 2.714806 0.000000 5 H 1.100642 2.170788 3.394587 2.172460 0.000000 6 H 2.170748 1.100693 2.171724 3.394729 2.506893 7 H 3.393658 2.165654 1.102373 3.806062 4.305231 8 H 2.166015 3.393747 3.806071 1.102333 2.507330 9 C 2.881669 3.393075 3.766459 2.822070 3.069792 10 C 2.701001 3.044778 2.913498 2.158175 3.370411 11 C 3.043464 2.702701 2.161926 2.913743 3.857711 12 C 3.386656 2.883365 2.828647 3.761961 3.886143 13 O 3.293901 3.299667 3.710125 3.702890 3.432466 14 H 3.373360 3.891994 3.613249 2.395300 4.051049 15 H 3.893599 3.374727 2.399237 3.618759 4.813429 16 O 4.260064 3.461734 3.373828 4.835927 4.690667 17 O 3.463714 4.269477 4.841635 3.368505 3.310167 18 C 2.495737 2.889802 2.521407 1.491036 3.475234 19 H 3.393300 3.837648 3.299893 2.153035 4.312143 20 H 2.976451 3.461437 3.252352 2.119594 3.816414 21 C 2.893517 2.498371 1.490771 2.521108 3.990056 22 H 3.827319 3.387805 2.150138 3.283439 4.924700 23 H 3.487366 2.995387 2.121333 3.268839 4.520741 6 7 8 9 10 6 H 0.000000 7 H 2.506166 0.000000 8 H 4.306011 4.888364 0.000000 9 C 3.897673 4.460114 2.948291 0.000000 10 C 3.861599 3.664664 2.556054 1.489191 0.000000 11 C 3.372411 2.559860 3.664079 2.329549 1.408348 12 C 3.073233 2.958654 4.453436 2.278861 2.329833 13 O 3.443603 4.110312 4.099136 1.408340 2.359669 14 H 4.814769 4.399530 2.485761 2.252138 1.093471 15 H 4.050378 2.487127 4.404672 3.349356 2.236022 16 O 3.308184 3.115938 5.597084 3.406665 3.538279 17 O 4.706523 5.604926 3.105110 1.220566 2.503713 18 C 3.985826 3.512913 2.212272 3.894068 2.729116 19 H 4.936000 4.181785 2.494796 4.052676 2.735544 20 H 4.490770 4.210669 2.601832 4.840188 3.797199 21 C 3.477863 2.211443 3.511622 4.311549 3.087981 22 H 4.308305 2.497408 4.162033 4.622325 3.237091 23 H 3.835180 2.594277 4.226636 5.347901 4.188758 11 12 13 14 15 11 C 0.000000 12 C 1.489423 0.000000 13 O 2.359767 1.408652 0.000000 14 H 2.234961 3.350238 3.345913 0.000000 15 H 1.093357 2.250892 3.344639 2.699523 0.000000 16 O 2.503526 1.220548 2.234988 4.536601 2.930731 17 O 3.538095 3.406271 2.233922 2.932683 4.535585 18 C 3.100918 4.319665 4.672373 2.665627 3.358537 19 H 3.279196 4.659403 4.992213 2.243852 3.364757 20 H 4.196100 5.344994 5.641497 3.671592 4.429209 21 C 2.722889 3.891661 4.668554 3.337457 2.662969 22 H 2.703635 4.029009 4.963013 3.312715 2.217713 23 H 3.790635 4.841701 5.647782 4.410273 3.658799 16 17 18 19 20 16 O 0.000000 17 O 4.438299 0.000000 18 C 5.307484 4.623488 0.000000 19 H 5.715054 4.730691 1.121385 0.000000 20 H 6.287471 5.435065 1.126327 1.800557 0.000000 21 C 4.622824 5.300408 1.522813 2.177128 2.170248 22 H 4.714717 5.677815 2.176785 2.286318 2.908169 23 H 5.436411 6.294551 2.170308 2.891750 2.260267 21 22 23 21 C 0.000000 22 H 1.121584 0.000000 23 H 1.126099 1.801147 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.836114 -0.694086 1.435537 2 6 0 0.840709 0.702360 1.433153 3 6 0 1.303733 1.358457 0.295455 4 6 0 1.298032 -1.356339 0.300548 5 1 0 0.332766 -1.246324 2.243675 6 1 0 0.342089 1.260549 2.240202 7 1 0 1.154996 2.445334 0.186830 8 1 0 1.145438 -2.443012 0.195699 9 6 0 -1.462516 -1.140122 -0.244156 10 6 0 -0.273311 -0.703653 -1.027082 11 6 0 -0.275631 0.704693 -1.028223 12 6 0 -1.464489 1.138738 -0.242981 13 8 0 -2.147317 -0.001717 0.223287 14 1 0 0.150541 -1.348283 -1.801989 15 1 0 0.142923 1.351229 -1.804260 16 8 0 -1.949864 2.218182 0.055261 17 8 0 -1.948302 -2.220115 0.051492 18 6 0 2.404613 -0.764203 -0.504462 19 1 0 2.372439 -1.156454 -1.554514 20 1 0 3.374090 -1.124695 -0.058622 21 6 0 2.398699 0.758528 -0.519120 22 1 0 2.337666 1.129500 -1.575815 23 1 0 3.375203 1.135125 -0.103533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2585905 0.8603221 0.6521653 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 468.8440835925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004189 -0.000100 0.001127 Ang= -0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.514852244485E-01 A.U. after 14 cycles NFock= 13 Conv=0.86D-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 -0.000644590 0.000108629 0.000506727 2 6 -0.000657433 0.000081814 -0.000554239 3 6 0.000858588 -0.000145035 -0.000056516 4 6 0.000708807 0.000208180 0.000061157 5 1 -0.000004313 -0.000008970 0.000081443 6 1 -0.000027451 0.000023803 -0.000062390 7 1 -0.000111901 0.000136989 -0.000037569 8 1 -0.000071591 0.000105816 0.000043225 9 6 0.000318365 -0.000026607 0.000338396 10 6 0.000427961 0.000307804 0.000558787 11 6 -0.000035850 0.000008890 -0.000699370 12 6 0.000430873 0.000166069 -0.000130480 13 8 -0.000242902 -0.000627183 -0.000307764 14 1 -0.000138491 -0.000350296 -0.000223041 15 1 -0.000139112 -0.000233278 0.000278895 16 8 -0.000138612 0.000015099 -0.000026265 17 8 -0.000100424 0.000144068 0.000215622 18 6 -0.000861197 0.000095168 0.000073671 19 1 0.000456047 -0.000236633 0.000283662 20 1 0.000091519 -0.000012194 -0.000056434 21 6 -0.000718112 0.000120875 -0.000035708 22 1 0.000567756 0.000147244 -0.000311275 23 1 0.000032064 -0.000030250 0.000059463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000861197 RMS 0.000327691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331672 RMS 0.000280797 Search for a saddle point. Step number 27 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 17 18 21 22 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 --- -0.11154 0.00120 0.00565 0.00634 0.01179 Eigenvalues --- 0.01242 0.01569 0.01910 0.02194 0.02496 Eigenvalues --- 0.02585 0.02832 0.02883 0.03385 0.03588 Eigenvalues --- 0.04324 0.04716 0.04929 0.05132 0.05647 Eigenvalues --- 0.05888 0.06033 0.06268 0.08138 0.08629 Eigenvalues --- 0.09637 0.09830 0.10360 0.12198 0.13512 Eigenvalues --- 0.13591 0.14133 0.14559 0.15304 0.17877 Eigenvalues --- 0.18875 0.21511 0.23293 0.27630 0.28818 Eigenvalues --- 0.32734 0.33456 0.37654 0.38450 0.39354 Eigenvalues --- 0.39752 0.39845 0.40142 0.40839 0.41135 Eigenvalues --- 0.41824 0.42226 0.43495 0.46155 0.51298 Eigenvalues --- 0.66552 0.79451 0.82889 0.97803 0.98834 Eigenvalues --- 1.16875 1.46154 1.46856 Eigenvectors required to have negative eigenvalues: D32 D42 D40 D33 D39 1 0.23778 0.23468 -0.21559 -0.21182 -0.20662 R19 D28 R1 D10 D6 1 -0.20656 0.20525 -0.19998 -0.18904 0.18871 RFO step: Lambda0=1.105383902D-06 Lambda=-3.38818215D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00932087 RMS(Int)= 0.00005878 Iteration 2 RMS(Cart)= 0.00014441 RMS(Int)= 0.00001075 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63892 0.00068 0.00000 0.00368 0.00368 2.64260 R2 2.63218 0.00055 0.00000 -0.00023 -0.00023 2.63196 R3 2.07991 0.00005 0.00000 -0.00007 -0.00007 2.07984 R4 2.63155 0.00061 0.00000 0.00003 0.00003 2.63158 R5 2.08001 0.00004 0.00000 -0.00011 -0.00011 2.07990 R6 2.08318 0.00001 0.00000 0.00003 0.00003 2.08321 R7 2.81715 -0.00009 0.00000 -0.00061 -0.00061 2.81654 R8 2.08311 0.00002 0.00000 0.00012 0.00012 2.08323 R9 2.81765 -0.00026 0.00000 -0.00020 -0.00020 2.81745 R10 2.81416 0.00010 0.00000 0.00072 0.00071 2.81488 R11 2.66138 0.00065 0.00000 0.00228 0.00228 2.66366 R12 2.30654 0.00017 0.00000 -0.00003 -0.00003 2.30651 R13 2.66139 0.00042 0.00000 -0.00058 -0.00060 2.66080 R14 2.06636 -0.00039 0.00000 -0.00076 -0.00077 2.06559 R15 2.81460 -0.00006 0.00000 -0.00137 -0.00137 2.81323 R16 2.06614 -0.00028 0.00000 -0.00019 -0.00019 2.06596 R17 2.66197 0.00038 0.00000 0.00175 0.00176 2.66372 R18 2.30650 0.00006 0.00000 -0.00001 -0.00001 2.30649 R19 4.24027 0.00025 0.00000 -0.01394 -0.01395 4.22632 R20 4.19087 0.00032 0.00000 0.00140 0.00140 4.19227 R21 2.11911 0.00079 0.00000 0.00129 0.00130 2.12041 R22 2.12845 -0.00006 0.00000 -0.00042 -0.00042 2.12803 R23 2.87770 0.00022 0.00000 0.00012 0.00012 2.87782 R24 2.11949 0.00075 0.00000 0.00068 0.00068 2.12017 R25 2.12802 -0.00006 0.00000 -0.00004 -0.00004 2.12797 A1 2.06345 -0.00016 0.00000 -0.00054 -0.00054 2.06291 A2 2.09959 0.00014 0.00000 0.00010 0.00011 2.09970 A3 2.10761 0.00001 0.00000 0.00032 0.00032 2.10793 A4 2.06421 -0.00014 0.00000 -0.00095 -0.00096 2.06324 A5 2.09946 0.00011 0.00000 0.00027 0.00027 2.09973 A6 2.10682 0.00003 0.00000 0.00084 0.00084 2.10766 A7 2.09459 -0.00006 0.00000 -0.00019 -0.00019 2.09440 A8 2.09558 -0.00004 0.00000 -0.00187 -0.00190 2.09369 A9 2.02866 0.00001 0.00000 0.00026 0.00026 2.02892 A10 2.09474 -0.00003 0.00000 -0.00066 -0.00065 2.09408 A11 2.09121 -0.00001 0.00000 0.00147 0.00145 2.09266 A12 2.02959 -0.00002 0.00000 -0.00096 -0.00095 2.02864 A13 1.90274 -0.00007 0.00000 -0.00061 -0.00062 1.90211 A14 2.35253 -0.00012 0.00000 -0.00150 -0.00149 2.35103 A15 2.02786 0.00019 0.00000 0.00211 0.00211 2.02997 A16 1.86732 0.00004 0.00000 0.00043 0.00043 1.86775 A17 2.10520 -0.00011 0.00000 -0.00244 -0.00243 2.10277 A18 2.20135 0.00006 0.00000 0.00148 0.00146 2.20281 A19 1.86743 0.00006 0.00000 0.00069 0.00069 1.86812 A20 2.20343 -0.00014 0.00000 -0.00315 -0.00316 2.20027 A21 2.10301 0.00003 0.00000 0.00306 0.00308 2.10609 A22 1.90233 0.00006 0.00000 0.00027 0.00027 1.90260 A23 2.35177 0.00004 0.00000 0.00070 0.00070 2.35247 A24 2.02903 -0.00010 0.00000 -0.00098 -0.00097 2.02805 A25 1.88480 -0.00009 0.00000 -0.00068 -0.00068 1.88412 A26 1.82892 0.00030 0.00000 -0.00798 -0.00800 1.82092 A27 1.81998 0.00047 0.00000 0.00784 0.00781 1.82780 A28 1.92341 0.00023 0.00000 -0.00118 -0.00117 1.92224 A29 1.87338 -0.00023 0.00000 0.00177 0.00178 1.87516 A30 1.98168 0.00014 0.00000 0.00015 0.00011 1.98180 A31 1.85813 -0.00003 0.00000 -0.00055 -0.00056 1.85757 A32 1.91840 -0.00025 0.00000 0.00018 0.00020 1.91860 A33 1.90413 0.00013 0.00000 -0.00038 -0.00037 1.90376 A34 1.73310 0.00133 0.00000 0.01121 0.01124 1.74434 A35 1.98231 0.00003 0.00000 0.00013 0.00010 1.98241 A36 1.91955 0.00024 0.00000 -0.00034 -0.00035 1.91920 A37 1.87621 -0.00017 0.00000 0.00022 0.00023 1.87644 A38 1.91773 -0.00015 0.00000 0.00229 0.00231 1.92004 A39 1.90444 0.00015 0.00000 -0.00113 -0.00112 1.90332 A40 1.85904 -0.00012 0.00000 -0.00134 -0.00134 1.85770 A41 1.75582 0.00111 0.00000 -0.00366 -0.00370 1.75212 D1 0.00258 -0.00001 0.00000 -0.00307 -0.00307 -0.00048 D2 2.97485 -0.00001 0.00000 -0.00198 -0.00198 2.97288 D3 -2.97087 0.00003 0.00000 -0.00233 -0.00233 -2.97319 D4 0.00141 0.00003 0.00000 -0.00124 -0.00124 0.00017 D5 -2.95368 -0.00004 0.00000 -0.00070 -0.00071 -2.95439 D6 0.58891 0.00013 0.00000 -0.00005 -0.00005 0.58886 D7 0.01896 -0.00007 0.00000 -0.00147 -0.00147 0.01749 D8 -2.72163 0.00011 0.00000 -0.00081 -0.00082 -2.72245 D9 2.95054 0.00010 0.00000 0.00166 0.00166 2.95220 D10 -0.58281 -0.00013 0.00000 -0.00355 -0.00354 -0.58636 D11 -0.02099 0.00010 0.00000 0.00062 0.00062 -0.02037 D12 2.72884 -0.00014 0.00000 -0.00459 -0.00458 2.72426 D13 0.54540 0.00022 0.00000 0.01387 0.01386 0.55927 D14 2.70270 0.00024 0.00000 0.01670 0.01669 2.71939 D15 -1.56320 0.00014 0.00000 0.01505 0.01505 -1.54815 D16 -2.97368 -0.00002 0.00000 0.00877 0.00877 -2.96491 D17 -0.81638 0.00000 0.00000 0.01160 0.01160 -0.80478 D18 1.20090 -0.00011 0.00000 0.00995 0.00996 1.21086 D19 -2.73572 -0.00013 0.00000 0.01059 0.01058 -2.72514 D20 1.53082 -0.00008 0.00000 0.01087 0.01086 1.54169 D21 -0.57504 -0.00018 0.00000 0.01003 0.01003 -0.56501 D22 0.79238 0.00004 0.00000 0.01118 0.01117 0.80356 D23 -1.22426 0.00009 0.00000 0.01146 0.01146 -1.21281 D24 2.95306 0.00000 0.00000 0.01062 0.01062 2.96369 D25 -0.01207 0.00006 0.00000 0.00568 0.00568 -0.00638 D26 -2.69627 0.00006 0.00000 0.00619 0.00620 -2.69007 D27 3.11663 0.00010 0.00000 0.00503 0.00503 3.12166 D28 0.43242 0.00010 0.00000 0.00554 0.00555 0.43797 D29 0.01702 -0.00007 0.00000 -0.00566 -0.00566 0.01136 D30 -3.11438 -0.00010 0.00000 -0.00512 -0.00512 -3.11949 D31 0.00246 -0.00002 0.00000 -0.00338 -0.00338 -0.00092 D32 -2.64852 0.00004 0.00000 -0.00574 -0.00575 -2.65427 D33 2.65418 -0.00008 0.00000 -0.00528 -0.00528 2.64890 D34 0.00320 -0.00002 0.00000 -0.00764 -0.00765 -0.00444 D35 -2.42571 -0.00031 0.00000 -0.01073 -0.01075 -2.43646 D36 1.26612 -0.00029 0.00000 -0.00951 -0.00953 1.25658 D37 0.00790 -0.00001 0.00000 0.00004 0.00004 0.00794 D38 -3.12173 -0.00001 0.00000 0.00063 0.00063 -3.12111 D39 2.69281 -0.00013 0.00000 0.00019 0.00020 2.69300 D40 -0.43683 -0.00013 0.00000 0.00078 0.00078 -0.43605 D41 -1.24856 0.00030 0.00000 -0.01359 -0.01358 -1.26214 D42 2.44331 0.00038 0.00000 -0.01533 -0.01532 2.42798 D43 -0.01547 0.00005 0.00000 0.00354 0.00354 -0.01193 D44 3.11665 0.00005 0.00000 0.00308 0.00309 3.11974 D45 0.33879 0.00025 0.00000 0.01613 0.01615 0.35494 D46 -0.36788 -0.00041 0.00000 0.02187 0.02188 -0.34600 D47 0.59861 0.00058 0.00000 -0.00965 -0.00965 0.58896 D48 2.62483 0.00041 0.00000 -0.00847 -0.00845 2.61637 D49 -1.59832 0.00041 0.00000 -0.00913 -0.00911 -1.60743 D50 0.01945 -0.00004 0.00000 -0.01595 -0.01595 0.00349 D51 -2.13884 -0.00027 0.00000 -0.01734 -0.01733 -2.15617 D52 2.11210 -0.00014 0.00000 -0.01637 -0.01638 2.09572 D53 2.18285 0.00017 0.00000 -0.01725 -0.01724 2.16560 D54 0.02456 -0.00006 0.00000 -0.01864 -0.01863 0.00593 D55 -2.00768 0.00008 0.00000 -0.01767 -0.01767 -2.02535 D56 -2.06900 0.00007 0.00000 -0.01802 -0.01802 -2.08701 D57 2.05590 -0.00017 0.00000 -0.01941 -0.01940 2.03650 D58 0.02366 -0.00003 0.00000 -0.01844 -0.01844 0.00522 D59 -0.57799 -0.00054 0.00000 -0.01615 -0.01613 -0.59412 D60 1.61653 -0.00042 0.00000 -0.01461 -0.01462 1.60191 D61 -2.60609 -0.00039 0.00000 -0.01550 -0.01549 -2.62158 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000281 0.000300 YES Maximum Displacement 0.035942 0.001800 NO RMS Displacement 0.009373 0.001200 NO Predicted change in Energy=-1.653088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384417 0.981213 0.695130 2 6 0 -1.381655 0.977265 -0.703268 3 6 0 -0.194979 1.292679 -1.360203 4 6 0 -0.199803 1.299872 1.354643 5 1 0 -2.249262 0.586728 1.249890 6 1 0 -2.244377 0.579787 -1.259249 7 1 0 -0.105396 1.126953 -2.446374 8 1 0 -0.115275 1.142149 2.442421 9 6 0 0.006485 -1.513928 1.144034 10 6 0 0.930842 -0.429104 0.710981 11 6 0 0.937565 -0.431177 -0.697035 12 6 0 0.019014 -1.517377 -1.135957 13 8 0 -0.530974 -2.141434 0.002019 14 1 0 1.748481 -0.105349 1.360163 15 1 0 1.761579 -0.105014 -1.337213 16 8 0 -0.329926 -1.963928 -2.216954 17 8 0 -0.352771 -1.955796 2.223585 18 6 0 0.739567 2.291838 0.757606 19 1 0 1.779076 2.120414 1.143714 20 1 0 0.429063 3.311600 1.120633 21 6 0 0.743906 2.285633 -0.765252 22 1 0 1.783892 2.105027 -1.145473 23 1 0 0.440778 3.304125 -1.137855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398406 0.000000 3 C 2.395030 1.392570 0.000000 4 C 1.392771 2.394963 2.714860 0.000000 5 H 1.100606 2.172576 3.395737 2.172516 0.000000 6 H 2.172619 1.100633 2.172197 3.395768 2.509154 7 H 3.395024 2.165564 1.102387 3.806120 4.307015 8 H 2.165560 3.395035 3.806437 1.102398 2.506895 9 C 2.891686 3.397866 3.766807 2.829201 3.084211 10 C 2.711027 3.053787 2.919215 2.163796 3.381626 11 C 3.053616 2.713398 2.166594 2.915393 3.870725 12 C 3.400801 2.893498 2.827100 3.766678 3.906994 13 O 3.310542 3.308680 3.709673 3.712391 3.457248 14 H 3.382002 3.902249 3.623798 2.402183 4.058704 15 H 3.899692 3.384248 2.404619 3.614805 4.822702 16 O 4.273879 3.471022 3.370122 4.840003 4.712611 17 O 3.467923 4.269416 4.839528 3.373104 3.318009 18 C 2.496588 2.891684 2.521272 1.490929 3.476038 19 H 3.392152 3.835147 3.294182 2.152613 4.311725 20 H 2.983366 3.471950 3.258837 2.120681 3.822965 21 C 2.892056 2.496734 1.490446 2.521164 3.988249 22 H 3.832618 3.389408 2.149873 3.291490 4.930449 23 H 3.476650 2.987374 2.121212 3.261889 4.507980 6 7 8 9 10 6 H 0.000000 7 H 2.506771 0.000000 8 H 4.307168 4.888829 0.000000 9 C 3.902024 4.458452 2.958949 0.000000 10 C 3.870618 3.669331 2.561460 1.489568 0.000000 11 C 3.385689 2.564318 3.666062 2.329977 1.408033 12 C 3.088079 2.953836 4.460482 2.280028 2.329581 13 O 3.454213 4.105861 4.112212 1.409548 2.360425 14 H 4.824277 4.409665 2.490204 2.250634 1.093063 15 H 4.064814 2.496713 4.400412 3.349922 2.233889 16 O 3.324576 3.107506 5.603889 3.407626 3.538082 17 O 4.705049 5.601166 3.114732 1.220550 2.503282 18 C 3.987825 3.512322 2.211593 3.894944 2.728055 19 H 4.933147 4.174557 2.496439 4.043577 2.721543 20 H 4.502658 4.216856 2.598066 4.844052 3.796375 21 C 3.476174 2.211340 3.512110 4.315764 3.095804 22 H 4.308858 2.493669 4.172164 4.636578 3.255140 23 H 3.827115 2.598193 4.219207 5.348762 4.194682 11 12 13 14 15 11 C 0.000000 12 C 1.488698 0.000000 13 O 2.360140 1.409582 0.000000 14 H 2.235130 3.348954 3.344564 0.000000 15 H 1.093256 2.252067 3.346094 2.697408 0.000000 16 O 2.503201 1.220541 2.235122 4.535400 2.933240 17 O 3.538283 3.408366 2.236420 2.930002 4.535984 18 C 3.093540 4.314498 4.673231 2.669735 3.343303 19 H 3.256855 4.639853 4.980275 2.236471 3.332841 20 H 4.191762 5.345967 5.648765 3.670664 4.414732 21 C 2.724557 3.889187 4.670433 3.353111 2.660449 22 H 2.711033 4.029479 4.970691 3.341441 2.218455 23 H 3.793890 4.839914 5.647807 4.424329 3.661487 16 17 18 19 20 16 O 0.000000 17 O 4.440606 0.000000 18 C 5.301261 4.624358 0.000000 19 H 5.694192 4.725079 1.122071 0.000000 20 H 6.288621 5.438127 1.126107 1.800553 0.000000 21 C 4.617285 5.303354 1.522877 2.177848 2.169861 22 H 4.708789 5.692641 2.178812 2.289243 2.902863 23 H 5.432386 6.292516 2.169509 2.897891 2.258531 21 22 23 21 C 0.000000 22 H 1.121943 0.000000 23 H 1.126075 1.800514 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847656 -0.703747 1.435952 2 6 0 0.847175 0.694653 1.439948 3 6 0 1.301877 1.356450 0.302178 4 6 0 1.302406 -1.358398 0.293828 5 1 0 0.352640 -1.261584 2.245340 6 1 0 0.351910 1.247559 2.252599 7 1 0 1.150298 2.443505 0.199264 8 1 0 1.153339 -2.445304 0.185677 9 6 0 -1.466916 -1.138860 -0.241929 10 6 0 -0.279634 -0.704385 -1.029588 11 6 0 -0.277765 0.703647 -1.029254 12 6 0 -1.463787 1.141166 -0.243029 13 8 0 -2.150915 0.002298 0.223615 14 1 0 0.136895 -1.350500 -1.806650 15 1 0 0.144779 1.346896 -1.805718 16 8 0 -1.945986 2.221711 0.056351 17 8 0 -1.950492 -2.218892 0.057115 18 6 0 2.399616 -0.759606 -0.518851 19 1 0 2.351194 -1.140179 -1.573300 20 1 0 3.374803 -1.127009 -0.092070 21 6 0 2.397356 0.763266 -0.516045 22 1 0 2.341580 1.149038 -1.568103 23 1 0 3.373790 1.131521 -0.092947 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2559800 0.8589442 0.6516811 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 468.6263695056 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001247 -0.001072 0.000260 Ang= -0.19 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) = -0.514972138606E-01 A.U. after 12 cycles NFock= 11 Conv=0.93D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000504022 -0.000074634 -0.000493877 2 6 0.000398540 -0.000017489 0.000430889 3 6 -0.000518123 0.000493616 0.000034115 4 6 -0.000370997 0.000770016 0.000055397 5 1 0.000045321 -0.000035279 -0.000015969 6 1 0.000042798 -0.000044445 0.000040382 7 1 0.000001203 -0.000042296 0.000047361 8 1 0.000019318 -0.000050071 -0.000047163 9 6 0.000158033 -0.000171532 -0.000555891 10 6 -0.000054164 -0.000484083 -0.000423841 11 6 0.000414128 -0.000308083 0.000614263 12 6 -0.000098806 -0.000399527 0.000339634 13 8 0.000330976 0.000369261 0.000330216 14 1 -0.000190131 0.000181584 -0.000083408 15 1 -0.000405903 -0.000087895 -0.000032015 16 8 -0.000087805 0.000059070 0.000004576 17 8 -0.000171496 -0.000001340 -0.000282849 18 6 -0.000256340 -0.000240941 -0.000014540 19 1 0.000146377 -0.000105693 0.000113170 20 1 -0.000030780 0.000000962 0.000013148 21 6 -0.000225435 0.000054660 -0.000038855 22 1 0.000413334 0.000139934 0.000015335 23 1 -0.000064069 -0.000005794 -0.000050078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770016 RMS 0.000268394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000682234 RMS 0.000213043 Search for a saddle point. Step number 28 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 16 17 18 22 24 26 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 --- -0.11248 -0.00090 0.00575 0.00717 0.01073 Eigenvalues --- 0.01187 0.01527 0.01889 0.02185 0.02500 Eigenvalues --- 0.02581 0.02845 0.02895 0.03366 0.03580 Eigenvalues --- 0.04319 0.04738 0.04941 0.05140 0.05681 Eigenvalues --- 0.05876 0.06037 0.06268 0.08122 0.08629 Eigenvalues --- 0.09629 0.09838 0.10361 0.12215 0.13541 Eigenvalues --- 0.13592 0.14197 0.14558 0.15300 0.17860 Eigenvalues --- 0.18891 0.21546 0.23324 0.27666 0.28828 Eigenvalues --- 0.32847 0.33508 0.37641 0.38467 0.39364 Eigenvalues --- 0.39756 0.39845 0.40144 0.40839 0.41133 Eigenvalues --- 0.41832 0.42247 0.43497 0.46179 0.51309 Eigenvalues --- 0.66642 0.79451 0.82953 0.97636 0.98833 Eigenvalues --- 1.16847 1.46167 1.46865 Eigenvectors required to have negative eigenvalues: D42 D32 D40 D33 D39 1 0.24354 0.23995 -0.21367 -0.21357 -0.20385 D28 R1 D6 D10 A41 1 0.20207 -0.19982 0.18969 -0.18613 -0.18283 RFO step: Lambda0=5.045563536D-06 Lambda=-9.18368632D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06978312 RMS(Int)= 0.00346736 Iteration 2 RMS(Cart)= 0.00621435 RMS(Int)= 0.00088504 Iteration 3 RMS(Cart)= 0.00002125 RMS(Int)= 0.00088494 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00088494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64260 -0.00053 0.00000 -0.02470 -0.02419 2.61841 R2 2.63196 -0.00043 0.00000 0.00343 0.00360 2.63556 R3 2.07984 -0.00003 0.00000 0.00113 0.00113 2.08097 R4 2.63158 -0.00041 0.00000 0.00524 0.00555 2.63712 R5 2.07990 -0.00004 0.00000 0.00025 0.00025 2.08015 R6 2.08321 -0.00004 0.00000 -0.00071 -0.00071 2.08250 R7 2.81654 -0.00023 0.00000 -0.00087 -0.00099 2.81554 R8 2.08323 -0.00004 0.00000 -0.00065 -0.00065 2.08259 R9 2.81745 -0.00051 0.00000 0.00226 0.00198 2.81943 R10 2.81488 -0.00014 0.00000 -0.00532 -0.00546 2.80941 R11 2.66366 -0.00068 0.00000 -0.01376 -0.01339 2.65027 R12 2.30651 -0.00020 0.00000 0.00009 0.00009 2.30659 R13 2.66080 -0.00059 0.00000 0.00558 0.00403 2.66483 R14 2.06559 0.00004 0.00000 0.00184 0.00117 2.06676 R15 2.81323 0.00011 0.00000 0.00752 0.00740 2.82063 R16 2.06596 -0.00012 0.00000 -0.00108 -0.00170 2.06426 R17 2.66372 -0.00043 0.00000 -0.01197 -0.01160 2.65213 R18 2.30649 0.00000 0.00000 0.00101 0.00101 2.30750 R19 4.22632 0.00032 0.00000 -0.14917 -0.14894 4.07738 R20 4.19227 0.00051 0.00000 0.16583 0.16581 4.35808 R21 2.12041 0.00017 0.00000 0.00269 0.00303 2.12343 R22 2.12803 0.00001 0.00000 -0.00186 -0.00186 2.12617 R23 2.87782 0.00006 0.00000 -0.00269 -0.00210 2.87572 R24 2.12017 0.00038 0.00000 -0.00158 -0.00117 2.11899 R25 2.12797 0.00003 0.00000 0.00094 0.00094 2.12891 A1 2.06291 0.00012 0.00000 0.00828 0.00789 2.07080 A2 2.09970 -0.00005 0.00000 0.00134 0.00164 2.10134 A3 2.10793 -0.00007 0.00000 -0.00992 -0.00975 2.09818 A4 2.06324 0.00006 0.00000 -0.00115 -0.00145 2.06180 A5 2.09973 -0.00005 0.00000 0.00289 0.00311 2.10284 A6 2.10766 -0.00001 0.00000 -0.00282 -0.00269 2.10497 A7 2.09440 0.00000 0.00000 0.00200 0.00246 2.09686 A8 2.09369 0.00004 0.00000 -0.01240 -0.01376 2.07992 A9 2.02892 0.00002 0.00000 0.00646 0.00727 2.03619 A10 2.09408 0.00001 0.00000 -0.00288 -0.00249 2.09160 A11 2.09266 0.00002 0.00000 0.01537 0.01373 2.10639 A12 2.02864 0.00002 0.00000 -0.00152 -0.00076 2.02788 A13 1.90211 0.00017 0.00000 0.00461 0.00409 1.90621 A14 2.35103 0.00018 0.00000 0.01059 0.01082 2.36185 A15 2.02997 -0.00035 0.00000 -0.01507 -0.01484 2.01513 A16 1.86775 -0.00008 0.00000 -0.00376 -0.00337 1.86439 A17 2.10277 0.00014 0.00000 0.00242 0.00432 2.10709 A18 2.20281 -0.00003 0.00000 -0.00436 -0.00672 2.19609 A19 1.86812 -0.00004 0.00000 -0.00357 -0.00317 1.86495 A20 2.20027 0.00008 0.00000 0.00241 0.00001 2.20028 A21 2.10609 0.00001 0.00000 -0.00810 -0.00628 2.09980 A22 1.90260 -0.00004 0.00000 -0.00172 -0.00222 1.90038 A23 2.35247 0.00003 0.00000 -0.00502 -0.00483 2.34765 A24 2.02805 0.00000 0.00000 0.00690 0.00710 2.03515 A25 1.88412 -0.00001 0.00000 0.00468 0.00467 1.88879 A26 1.82092 0.00066 0.00000 -0.00974 -0.01224 1.80869 A27 1.82780 0.00060 0.00000 0.03665 0.03479 1.86259 A28 1.92224 -0.00004 0.00000 -0.01748 -0.01765 1.90459 A29 1.87516 -0.00011 0.00000 0.01049 0.01156 1.88671 A30 1.98180 0.00003 0.00000 0.00210 -0.00089 1.98091 A31 1.85757 0.00004 0.00000 0.00350 0.00269 1.86026 A32 1.91860 0.00002 0.00000 -0.00355 -0.00100 1.91760 A33 1.90376 0.00005 0.00000 0.00569 0.00592 1.90968 A34 1.74434 0.00058 0.00000 0.05510 0.05508 1.79941 A35 1.98241 -0.00014 0.00000 -0.00259 -0.00537 1.97705 A36 1.91920 0.00012 0.00000 0.00207 0.00207 1.92127 A37 1.87644 -0.00007 0.00000 -0.01053 -0.00956 1.86688 A38 1.92004 -0.00002 0.00000 -0.00477 -0.00219 1.91785 A39 1.90332 0.00011 0.00000 0.00821 0.00833 1.91165 A40 1.85770 0.00001 0.00000 0.00837 0.00749 1.86519 A41 1.75212 0.00057 0.00000 -0.07934 -0.07873 1.67339 D1 -0.00048 0.00001 0.00000 -0.02215 -0.02222 -0.02271 D2 2.97288 -0.00001 0.00000 -0.02966 -0.02920 2.94368 D3 -2.97319 0.00002 0.00000 -0.01925 -0.01983 -2.99302 D4 0.00017 -0.00001 0.00000 -0.02676 -0.02680 -0.02664 D5 -2.95439 0.00004 0.00000 0.00043 -0.00033 -2.95472 D6 0.58886 -0.00012 0.00000 -0.03028 -0.03123 0.55763 D7 0.01749 0.00004 0.00000 -0.00134 -0.00158 0.01591 D8 -2.72245 -0.00012 0.00000 -0.03206 -0.03248 -2.75493 D9 2.95220 -0.00006 0.00000 -0.00388 -0.00317 2.94903 D10 -0.58636 0.00009 0.00000 -0.01376 -0.01288 -0.59924 D11 -0.02037 -0.00003 0.00000 0.00309 0.00324 -0.01713 D12 2.72426 0.00012 0.00000 -0.00678 -0.00648 2.71778 D13 0.55927 -0.00014 0.00000 0.10287 0.10229 0.66156 D14 2.71939 -0.00018 0.00000 0.09632 0.09710 2.81650 D15 -1.54815 -0.00014 0.00000 0.10150 0.10176 -1.44640 D16 -2.96491 0.00001 0.00000 0.09257 0.09206 -2.87285 D17 -0.80478 -0.00003 0.00000 0.08602 0.08687 -0.71791 D18 1.21086 0.00001 0.00000 0.09120 0.09152 1.30238 D19 -2.72514 0.00013 0.00000 0.13767 0.13693 -2.58821 D20 1.54169 0.00016 0.00000 0.13683 0.13668 1.67837 D21 -0.56501 0.00015 0.00000 0.12110 0.12165 -0.44336 D22 0.80356 -0.00002 0.00000 0.10857 0.10765 0.91121 D23 -1.21281 0.00001 0.00000 0.10773 0.10741 -1.10540 D24 2.96369 0.00000 0.00000 0.09199 0.09238 3.05606 D25 -0.00638 -0.00001 0.00000 0.01798 0.01784 0.01146 D26 -2.69007 -0.00005 0.00000 0.03042 0.03103 -2.65904 D27 3.12166 0.00009 0.00000 0.03120 0.03096 -3.13056 D28 0.43797 0.00005 0.00000 0.04364 0.04416 0.48213 D29 0.01136 0.00000 0.00000 -0.02125 -0.02115 -0.00979 D30 -3.11949 -0.00008 0.00000 -0.03193 -0.03156 3.13213 D31 -0.00092 0.00001 0.00000 -0.00746 -0.00740 -0.00832 D32 -2.65427 -0.00010 0.00000 0.01448 0.01383 -2.64044 D33 2.64890 0.00012 0.00000 -0.01850 -0.01765 2.63126 D34 -0.00444 0.00001 0.00000 0.00344 0.00358 -0.00086 D35 -2.43646 -0.00033 0.00000 -0.12182 -0.12249 -2.55895 D36 1.25658 -0.00038 0.00000 -0.10756 -0.10845 1.14813 D37 0.00794 -0.00002 0.00000 -0.00539 -0.00528 0.00267 D38 -3.12111 -0.00011 0.00000 -0.02334 -0.02308 3.13899 D39 2.69300 0.00011 0.00000 -0.02245 -0.02298 2.67002 D40 -0.43605 0.00001 0.00000 -0.04040 -0.04079 -0.47683 D41 -1.26214 0.00044 0.00000 -0.07973 -0.07861 -1.34075 D42 2.42798 0.00032 0.00000 -0.05676 -0.05590 2.37208 D43 -0.01193 0.00001 0.00000 0.01664 0.01647 0.00454 D44 3.11974 0.00009 0.00000 0.03076 0.03059 -3.13285 D45 0.35494 0.00023 0.00000 0.13560 0.13742 0.49237 D46 -0.34600 -0.00017 0.00000 0.11962 0.11775 -0.22825 D47 0.58896 0.00037 0.00000 -0.09804 -0.09915 0.48981 D48 2.61637 0.00024 0.00000 -0.09262 -0.09304 2.52333 D49 -1.60743 0.00033 0.00000 -0.08575 -0.08500 -1.69242 D50 0.00349 0.00001 0.00000 -0.14608 -0.14589 -0.14239 D51 -2.15617 -0.00003 0.00000 -0.14325 -0.14304 -2.29922 D52 2.09572 -0.00010 0.00000 -0.15538 -0.15569 1.94004 D53 2.16560 0.00000 0.00000 -0.17022 -0.17033 1.99528 D54 0.00593 -0.00004 0.00000 -0.16738 -0.16748 -0.16155 D55 -2.02535 -0.00010 0.00000 -0.17951 -0.18013 -2.20548 D56 -2.08701 0.00009 0.00000 -0.16474 -0.16423 -2.25124 D57 2.03650 0.00006 0.00000 -0.16190 -0.16138 1.87513 D58 0.00522 -0.00001 0.00000 -0.17403 -0.17402 -0.16881 D59 -0.59412 -0.00019 0.00000 -0.06620 -0.06499 -0.65911 D60 1.60191 -0.00030 0.00000 -0.07143 -0.07193 1.52998 D61 -2.62158 -0.00017 0.00000 -0.05943 -0.05889 -2.68047 Item Value Threshold Converged? Maximum Force 0.000682 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.294774 0.001800 NO RMS Displacement 0.068407 0.001200 NO Predicted change in Energy=-3.489064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367335 0.997667 0.699210 2 6 0 -1.365470 0.948161 -0.685507 3 6 0 -0.184298 1.272910 -1.353941 4 6 0 -0.186808 1.341196 1.357595 5 1 0 -2.229202 0.616990 1.269227 6 1 0 -2.213769 0.505387 -1.229593 7 1 0 -0.086187 1.072590 -2.433143 8 1 0 -0.112046 1.216787 2.450052 9 6 0 -0.037442 -1.541338 1.127186 10 6 0 0.878349 -0.434010 0.745923 11 6 0 0.928958 -0.413139 -0.663181 12 6 0 0.049926 -1.519395 -1.144210 13 8 0 -0.507036 -2.172505 -0.033850 14 1 0 1.677266 -0.112377 1.420031 15 1 0 1.770160 -0.073214 -1.271523 16 8 0 -0.267959 -1.943443 -2.244285 17 8 0 -0.451785 -2.001857 2.178898 18 6 0 0.785413 2.285866 0.734394 19 1 0 1.825728 2.009285 1.056714 20 1 0 0.585051 3.314420 1.144064 21 6 0 0.707163 2.322373 -0.784919 22 1 0 1.735818 2.232196 -1.222072 23 1 0 0.296918 3.317627 -1.117087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385603 0.000000 3 C 2.385532 1.395504 0.000000 4 C 1.394678 2.391231 2.712396 0.000000 5 H 1.101204 2.162566 3.390114 2.168792 0.000000 6 H 2.163116 1.100768 2.173317 3.391266 2.501358 7 H 3.385054 2.169396 1.102013 3.801574 4.302050 8 H 2.165459 3.387471 3.805093 1.102057 2.497290 9 C 2.897986 3.353672 3.754669 2.895582 3.079345 10 C 2.663640 2.999018 2.907270 2.158716 3.321945 11 C 3.019842 2.667965 2.135240 2.899338 3.843091 12 C 3.426723 2.881421 2.809950 3.807631 3.947562 13 O 3.365633 3.301533 3.703739 3.792724 3.527768 14 H 3.319846 3.849191 3.616540 2.364644 3.976834 15 H 3.856740 3.349447 2.374604 3.569669 4.788182 16 O 4.303826 3.463480 3.338359 4.875343 4.769387 17 O 3.467687 4.212154 4.824583 3.452644 3.293185 18 C 2.508988 2.903768 2.515464 1.491977 3.486990 19 H 3.368505 3.787487 3.223927 2.141768 4.292564 20 H 3.062197 3.570860 3.316578 2.129548 3.900233 21 C 2.874201 2.488805 1.489920 2.520369 3.968639 22 H 3.852914 3.399211 2.150457 3.338421 4.953468 23 H 3.383915 2.926458 2.113891 3.203798 4.401047 6 7 8 9 10 6 H 0.000000 7 H 2.509354 0.000000 8 H 4.296873 4.885392 0.000000 9 C 3.805245 4.417118 3.059868 0.000000 10 C 3.787654 3.647826 2.571005 1.486677 0.000000 11 C 3.322838 2.524020 3.665047 2.326408 1.410167 12 C 3.038314 2.897976 4.520138 2.273181 2.331727 13 O 3.393206 4.057630 4.220555 1.402460 2.355780 14 H 4.747873 4.400099 2.455454 2.251202 1.093682 15 H 4.025944 2.471488 4.365423 3.343144 2.235081 16 O 3.288244 3.027403 5.661109 3.403181 3.540304 17 O 4.583522 5.554891 3.247863 1.220597 2.506156 18 C 4.002804 3.502144 2.211752 3.934318 2.721487 19 H 4.879184 4.088021 2.514838 4.010397 2.638902 20 H 4.621504 4.274666 2.567414 4.895525 3.780908 21 C 3.468576 2.215401 3.515461 4.374796 3.157599 22 H 4.310587 2.476102 4.234401 4.785710 3.422998 23 H 3.771591 2.630392 4.159959 5.362657 4.228906 11 12 13 14 15 11 C 0.000000 12 C 1.492612 0.000000 13 O 2.356587 1.403445 0.000000 14 H 2.233875 3.347129 3.336027 0.000000 15 H 1.092359 2.250968 3.335337 2.693442 0.000000 16 O 2.504861 1.221078 2.235094 4.534746 2.932226 17 O 3.536650 3.395222 2.220007 2.945993 4.534546 18 C 3.042770 4.306984 4.705071 2.648975 3.249413 19 H 3.103284 4.522071 4.911056 2.157658 3.124191 20 H 4.156814 5.374786 5.717209 3.607219 4.326153 21 C 2.747188 3.914108 4.716176 3.425042 2.665629 22 H 2.821557 4.113725 5.083665 3.532869 2.306196 23 H 3.811053 4.843400 5.653431 4.484111 3.700282 16 17 18 19 20 16 O 0.000000 17 O 4.427386 0.000000 18 C 5.279126 4.690610 0.000000 19 H 5.559152 4.747169 1.123673 0.000000 20 H 6.312975 5.514409 1.125122 1.802855 0.000000 21 C 4.612787 5.369017 1.521765 2.177343 2.172566 22 H 4.742995 5.854862 2.175754 2.291427 2.845008 23 H 5.410039 6.302458 2.175118 2.962166 2.279437 21 22 23 21 C 0.000000 22 H 1.121323 0.000000 23 H 1.126573 1.805441 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.861759 -0.754144 1.403529 2 6 0 0.815122 0.630129 1.442377 3 6 0 1.284247 1.335678 0.333525 4 6 0 1.347276 -1.374783 0.252787 5 1 0 0.376698 -1.350364 2.192127 6 1 0 0.271932 1.148185 2.247518 7 1 0 1.099328 2.418693 0.247998 8 1 0 1.231262 -2.463402 0.126377 9 6 0 -1.494409 -1.122837 -0.242941 10 6 0 -0.281907 -0.717673 -1.001814 11 6 0 -0.252650 0.692191 -1.001810 12 6 0 -1.458145 1.150043 -0.250117 13 8 0 -2.176808 0.025532 0.184227 14 1 0 0.134762 -1.366623 -1.777308 15 1 0 0.189483 1.326260 -1.773641 16 8 0 -1.916386 2.241345 0.050061 17 8 0 -2.004258 -2.185095 0.075681 18 6 0 2.405723 -0.724996 -0.573930 19 1 0 2.259117 -1.010847 -1.650701 20 1 0 3.401018 -1.147066 -0.262252 21 6 0 2.434774 0.790627 -0.440471 22 1 0 2.472947 1.262345 -1.457028 23 1 0 3.372332 1.103165 0.100336 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2711688 0.8527919 0.6467689 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 468.7899485875 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.008123 0.002055 0.002636 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) = -0.507185537556E-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 -0.003048828 0.001203579 0.009770372 2 6 -0.002914654 -0.000211192 -0.008564848 3 6 0.002346505 -0.003598623 -0.000694370 4 6 0.001904786 -0.002803916 -0.001188062 5 1 -0.000277883 0.000181492 0.000232272 6 1 -0.000413351 0.000492354 -0.000418293 7 1 -0.000593933 0.000900518 -0.000573365 8 1 0.000064166 0.000188842 0.000141103 9 6 -0.000291165 0.001287818 0.005755196 10 6 0.002133238 0.004435456 0.003419311 11 6 -0.000908819 0.000928239 -0.004755191 12 6 0.002216307 0.003619131 -0.003539236 13 8 -0.004140915 -0.004902792 -0.004134878 14 1 0.000609742 -0.002131209 0.000121504 15 1 0.001358597 -0.000487098 0.000134858 16 8 0.000413788 -0.000332700 0.000797211 17 8 0.000919001 0.000469116 0.002625008 18 6 -0.000622773 -0.000784472 0.001365892 19 1 0.000324844 0.001443550 -0.000148016 20 1 -0.000341357 -0.000079566 -0.000338763 21 6 -0.000026765 -0.000211431 -0.000499199 22 1 0.000497575 0.000203241 -0.000082783 23 1 0.000791895 0.000189662 0.000574276 ------------------------------------------------------------------- Cartesian Forces: Max 0.009770372 RMS 0.002493316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009233857 RMS 0.001586314 Search for a saddle point. Step number 29 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 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 --- -0.11115 -0.00072 0.00244 0.00684 0.01182 Eigenvalues --- 0.01244 0.01527 0.01903 0.02186 0.02498 Eigenvalues --- 0.02604 0.02841 0.02898 0.03359 0.03572 Eigenvalues --- 0.04273 0.04740 0.04955 0.05062 0.05723 Eigenvalues --- 0.05876 0.06031 0.06276 0.08204 0.08703 Eigenvalues --- 0.09609 0.09826 0.10348 0.12219 0.13497 Eigenvalues --- 0.13524 0.14294 0.14584 0.15291 0.17803 Eigenvalues --- 0.18861 0.21577 0.23285 0.27779 0.28776 Eigenvalues --- 0.32722 0.33405 0.37644 0.38453 0.39366 Eigenvalues --- 0.39765 0.39844 0.40119 0.40838 0.41129 Eigenvalues --- 0.41798 0.42269 0.43494 0.46155 0.51319 Eigenvalues --- 0.66961 0.79425 0.82995 0.97109 0.98850 Eigenvalues --- 1.16604 1.46175 1.46861 Eigenvectors required to have negative eigenvalues: D32 D42 D33 D40 D28 1 0.23475 0.22652 -0.22256 -0.21915 0.21175 D39 R1 D6 R19 D10 1 -0.20514 -0.19309 0.19227 -0.19212 -0.18370 RFO step: Lambda0=7.000512778D-06 Lambda=-1.81189895D-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)= 0.03467268 RMS(Int)= 0.00655831 Iteration 2 RMS(Cart)= 0.00998263 RMS(Int)= 0.00009096 Iteration 3 RMS(Cart)= 0.00002262 RMS(Int)= 0.00009005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61841 0.00923 0.00000 0.02746 0.02743 2.64584 R2 2.63556 0.00211 0.00000 -0.00466 -0.00465 2.63091 R3 2.08097 0.00027 0.00000 -0.00074 -0.00074 2.08024 R4 2.63712 0.00286 0.00000 0.00004 0.00000 2.63712 R5 2.08015 0.00033 0.00000 -0.00079 -0.00079 2.07936 R6 2.08250 0.00034 0.00000 0.00045 0.00045 2.08295 R7 2.81554 0.00274 0.00000 -0.00265 -0.00267 2.81287 R8 2.08259 0.00012 0.00000 0.00011 0.00011 2.08270 R9 2.81943 0.00180 0.00000 -0.00604 -0.00600 2.81343 R10 2.80941 0.00160 0.00000 0.00258 0.00258 2.81199 R11 2.65027 0.00753 0.00000 0.01417 0.01417 2.66443 R12 2.30659 0.00177 0.00000 -0.00013 -0.00013 2.30646 R13 2.66483 0.00471 0.00000 -0.00545 -0.00548 2.65935 R14 2.06676 -0.00163 0.00000 -0.00476 -0.00481 2.06195 R15 2.82063 -0.00085 0.00000 -0.00358 -0.00358 2.81705 R16 2.06426 -0.00022 0.00000 -0.00345 -0.00344 2.06082 R17 2.65213 0.00435 0.00000 0.01324 0.01324 2.66537 R18 2.30750 -0.00071 0.00000 -0.00128 -0.00128 2.30622 R19 4.07738 -0.00144 0.00000 -0.05699 -0.05705 4.02033 R20 4.35808 -0.00148 0.00000 0.27629 0.27637 4.63444 R21 2.12343 0.00089 0.00000 0.00184 0.00184 2.12528 R22 2.12617 -0.00014 0.00000 0.00079 0.00079 2.12696 R23 2.87572 0.00076 0.00000 0.00450 0.00456 2.88028 R24 2.11899 0.00111 0.00000 0.00060 0.00060 2.11960 R25 2.12891 -0.00029 0.00000 0.00198 0.00198 2.13089 A1 2.07080 -0.00115 0.00000 -0.00469 -0.00473 2.06607 A2 2.10134 0.00063 0.00000 -0.00275 -0.00273 2.09861 A3 2.09818 0.00055 0.00000 0.00696 0.00699 2.10517 A4 2.06180 -0.00097 0.00000 -0.00441 -0.00451 2.05729 A5 2.10284 0.00075 0.00000 0.00066 0.00073 2.10357 A6 2.10497 0.00026 0.00000 0.00485 0.00487 2.10984 A7 2.09686 0.00002 0.00000 0.00200 0.00171 2.09857 A8 2.07992 -0.00063 0.00000 -0.01729 -0.01760 2.06232 A9 2.03619 0.00011 0.00000 0.00092 0.00073 2.03693 A10 2.09160 -0.00030 0.00000 0.00242 0.00242 2.09402 A11 2.10639 0.00023 0.00000 0.00067 0.00052 2.10691 A12 2.02788 -0.00032 0.00000 0.00097 0.00102 2.02890 A13 1.90621 -0.00136 0.00000 -0.00315 -0.00319 1.90302 A14 2.36185 -0.00178 0.00000 -0.01024 -0.01024 2.35161 A15 2.01513 0.00315 0.00000 0.01339 0.01340 2.02852 A16 1.86439 0.00082 0.00000 0.00524 0.00524 1.86963 A17 2.10709 -0.00135 0.00000 -0.00414 -0.00419 2.10290 A18 2.19609 0.00040 0.00000 0.00662 0.00651 2.20260 A19 1.86495 0.00049 0.00000 0.00185 0.00182 1.86676 A20 2.20028 -0.00054 0.00000 0.00095 0.00086 2.20114 A21 2.09980 -0.00018 0.00000 -0.00700 -0.00692 2.09288 A22 1.90038 0.00081 0.00000 0.00191 0.00188 1.90226 A23 2.34765 -0.00001 0.00000 0.00364 0.00365 2.35130 A24 2.03515 -0.00080 0.00000 -0.00553 -0.00552 2.02963 A25 1.88879 -0.00076 0.00000 -0.00571 -0.00575 1.88304 A26 1.80869 -0.00363 0.00000 -0.00585 -0.00596 1.80273 A27 1.86259 -0.00301 0.00000 -0.05117 -0.05107 1.81152 A28 1.90459 0.00158 0.00000 0.01402 0.01407 1.91866 A29 1.88671 -0.00041 0.00000 0.00510 0.00511 1.89183 A30 1.98091 0.00056 0.00000 -0.00434 -0.00447 1.97644 A31 1.86026 -0.00050 0.00000 -0.01204 -0.01213 1.84813 A32 1.91760 -0.00120 0.00000 0.00205 0.00207 1.91967 A33 1.90968 -0.00009 0.00000 -0.00531 -0.00526 1.90442 A34 1.79941 0.00016 0.00000 0.02188 0.02194 1.82135 A35 1.97705 0.00103 0.00000 0.00280 0.00238 1.97943 A36 1.92127 0.00088 0.00000 0.02588 0.02569 1.94696 A37 1.86688 -0.00039 0.00000 -0.00957 -0.00949 1.85739 A38 1.91785 -0.00092 0.00000 0.00712 0.00693 1.92478 A39 1.91165 -0.00037 0.00000 -0.01907 -0.01912 1.89253 A40 1.86519 -0.00031 0.00000 -0.00874 -0.00867 1.85652 A41 1.67339 -0.00007 0.00000 -0.05206 -0.05200 1.62139 D1 -0.02271 0.00029 0.00000 0.00224 0.00236 -0.02035 D2 2.94368 0.00053 0.00000 0.00976 0.00992 2.95360 D3 -2.99302 0.00005 0.00000 0.00473 0.00471 -2.98831 D4 -0.02664 0.00028 0.00000 0.01226 0.01228 -0.01435 D5 -2.95472 -0.00054 0.00000 0.02426 0.02414 -2.93058 D6 0.55763 0.00077 0.00000 0.01143 0.01134 0.56896 D7 0.01591 -0.00028 0.00000 0.02080 0.02078 0.03670 D8 -2.75493 0.00103 0.00000 0.00796 0.00798 -2.74694 D9 2.94903 0.00081 0.00000 0.01014 0.01025 2.95928 D10 -0.59924 -0.00054 0.00000 -0.02936 -0.02915 -0.62839 D11 -0.01713 0.00052 0.00000 0.00305 0.00310 -0.01404 D12 2.71778 -0.00083 0.00000 -0.03646 -0.03631 2.68147 D13 0.66156 0.00092 0.00000 0.04996 0.04986 0.71142 D14 2.81650 0.00114 0.00000 0.08089 0.08096 2.89746 D15 -1.44640 0.00102 0.00000 0.07859 0.07854 -1.36786 D16 -2.87285 -0.00039 0.00000 0.01225 0.01226 -2.86059 D17 -0.71791 -0.00018 0.00000 0.04317 0.04336 -0.67454 D18 1.30238 -0.00030 0.00000 0.04088 0.04094 1.34333 D19 -2.58821 -0.00148 0.00000 -0.00270 -0.00280 -2.59101 D20 1.67837 -0.00150 0.00000 0.00139 0.00129 1.67966 D21 -0.44336 -0.00147 0.00000 0.00734 0.00725 -0.43610 D22 0.91121 -0.00022 0.00000 -0.01539 -0.01544 0.89577 D23 -1.10540 -0.00024 0.00000 -0.01130 -0.01135 -1.11675 D24 3.05606 -0.00020 0.00000 -0.00535 -0.00538 3.05068 D25 0.01146 -0.00001 0.00000 -0.01051 -0.01053 0.00092 D26 -2.65904 0.00004 0.00000 -0.02726 -0.02718 -2.68622 D27 -3.13056 -0.00030 0.00000 -0.01953 -0.01955 3.13307 D28 0.48213 -0.00025 0.00000 -0.03627 -0.03620 0.44593 D29 -0.00979 0.00009 0.00000 0.01604 0.01599 0.00620 D30 3.13213 0.00032 0.00000 0.02307 0.02314 -3.12792 D31 -0.00832 -0.00009 0.00000 0.00108 0.00107 -0.00725 D32 -2.64044 0.00037 0.00000 0.01150 0.01149 -2.62896 D33 2.63126 -0.00073 0.00000 0.01516 0.01520 2.64645 D34 -0.00086 -0.00027 0.00000 0.02557 0.02561 0.02475 D35 -2.55895 0.00209 0.00000 0.05611 0.05603 -2.50291 D36 1.14813 0.00217 0.00000 0.03727 0.03724 1.18537 D37 0.00267 0.00013 0.00000 0.00860 0.00866 0.01133 D38 3.13899 0.00055 0.00000 0.01381 0.01383 -3.13036 D39 2.67002 -0.00044 0.00000 0.00149 0.00153 2.67155 D40 -0.47683 -0.00002 0.00000 0.00669 0.00670 -0.47013 D41 -1.34075 -0.00157 0.00000 -0.01030 -0.01040 -1.35115 D42 2.37208 -0.00121 0.00000 -0.00131 -0.00141 2.37067 D43 0.00454 -0.00014 0.00000 -0.01525 -0.01526 -0.01072 D44 -3.13285 -0.00047 0.00000 -0.01943 -0.01938 3.13095 D45 0.49237 -0.00040 0.00000 -0.01271 -0.01258 0.47978 D46 -0.22825 -0.00100 0.00000 -0.00111 -0.00116 -0.22941 D47 0.48981 -0.00054 0.00000 0.00292 0.00297 0.49278 D48 2.52333 -0.00049 0.00000 0.00953 0.00948 2.53282 D49 -1.69242 -0.00152 0.00000 -0.00259 -0.00255 -1.69497 D50 -0.14239 0.00007 0.00000 -0.03822 -0.03828 -0.18068 D51 -2.29922 -0.00113 0.00000 -0.07939 -0.07935 -2.37857 D52 1.94004 -0.00001 0.00000 -0.06173 -0.06171 1.87832 D53 1.99528 0.00162 0.00000 -0.02155 -0.02160 1.97367 D54 -0.16155 0.00042 0.00000 -0.06272 -0.06267 -0.22422 D55 -2.20548 0.00154 0.00000 -0.04506 -0.04503 -2.25051 D56 -2.25124 0.00028 0.00000 -0.03802 -0.03809 -2.28933 D57 1.87513 -0.00092 0.00000 -0.07919 -0.07916 1.79597 D58 -0.16881 0.00020 0.00000 -0.06154 -0.06152 -0.23033 D59 -0.65911 -0.00074 0.00000 -0.02033 -0.02031 -0.67942 D60 1.52998 0.00055 0.00000 0.00648 0.00669 1.53667 D61 -2.68047 -0.00057 0.00000 -0.01749 -0.01735 -2.69782 Item Value Threshold Converged? Maximum Force 0.009234 0.000450 NO RMS Force 0.001586 0.000300 NO Maximum Displacement 0.151355 0.001800 NO RMS Displacement 0.038344 0.001200 NO Predicted change in Energy=-8.236421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385082 1.006557 0.681505 2 6 0 -1.369151 0.966727 -0.717954 3 6 0 -0.171536 1.272486 -1.365764 4 6 0 -0.204482 1.323315 1.347925 5 1 0 -2.260031 0.635201 1.236796 6 1 0 -2.222921 0.552603 -1.275043 7 1 0 -0.062807 1.088949 -2.447176 8 1 0 -0.128585 1.170200 2.436712 9 6 0 -0.018111 -1.519862 1.150725 10 6 0 0.917166 -0.439941 0.734432 11 6 0 0.950186 -0.439996 -0.672447 12 6 0 0.040788 -1.529540 -1.128660 13 8 0 -0.531546 -2.152426 -0.000024 14 1 0 1.721301 -0.117819 1.397894 15 1 0 1.792667 -0.138147 -1.295651 16 8 0 -0.293053 -1.970234 -2.216648 17 8 0 -0.405884 -1.954272 2.223387 18 6 0 0.780722 2.262574 0.744853 19 1 0 1.822536 1.980323 1.060753 20 1 0 0.597813 3.289259 1.168286 21 6 0 0.696926 2.327556 -0.775632 22 1 0 1.725499 2.312290 -1.222716 23 1 0 0.239000 3.316376 -1.065569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400116 0.000000 3 C 2.394727 1.395502 0.000000 4 C 1.392217 2.398222 2.714365 0.000000 5 H 1.100813 2.173620 3.397243 2.170514 0.000000 6 H 2.176264 1.100350 2.175924 3.398243 2.513470 7 H 3.397623 2.170640 1.102252 3.804970 4.313389 8 H 2.164790 3.395927 3.804093 1.102116 2.503813 9 C 2.910597 3.391223 3.762109 2.856095 3.110934 10 C 2.719467 3.052111 2.920359 2.177967 3.391589 11 C 3.062545 2.712981 2.161375 2.919663 3.886740 12 C 3.426600 2.896196 2.820044 3.785817 3.946549 13 O 3.342482 3.308492 3.704710 3.742288 3.505460 14 H 3.380392 3.899223 3.626786 2.405827 4.055119 15 H 3.913769 3.398761 2.419276 3.621184 4.841045 16 O 4.295707 3.468401 3.354698 4.854018 4.752217 17 O 3.478899 4.255773 4.832069 3.398466 3.334155 18 C 2.504455 2.905336 2.518287 1.488802 3.483752 19 H 3.373553 3.791838 3.219524 2.150100 4.302057 20 H 3.062606 3.580643 3.328766 2.130935 3.900768 21 C 2.864095 2.474642 1.488507 2.516055 3.956959 22 H 3.873849 3.412064 2.168039 3.363197 4.974563 23 H 3.320417 2.868420 2.106215 3.161317 4.328364 6 7 8 9 10 6 H 0.000000 7 H 2.515483 0.000000 8 H 4.306366 4.885006 0.000000 9 C 3.878228 4.444411 2.983689 0.000000 10 C 3.857885 3.663397 2.565912 1.488043 0.000000 11 C 3.378903 2.552155 3.663788 2.329735 1.407266 12 C 3.079144 2.933547 4.475394 2.280166 2.329458 13 O 3.435638 4.088372 4.140037 1.409956 2.360254 14 H 4.811543 4.407254 2.481978 2.247748 1.091136 15 H 4.074618 2.504907 4.396990 3.342576 2.231327 16 O 3.312962 3.076484 5.616327 3.408464 3.537697 17 O 4.671730 5.585074 3.143998 1.220526 2.502129 18 C 4.003230 3.503995 2.209640 3.887118 2.705977 19 H 4.884675 4.081008 2.521197 3.955676 2.604583 20 H 4.627708 4.283614 2.574290 4.848435 3.767910 21 C 3.453314 2.214814 3.512847 4.361738 3.160354 22 H 4.323107 2.488755 4.258334 4.833093 3.472550 23 H 3.707206 2.638438 4.123974 5.326093 4.220169 11 12 13 14 15 11 C 0.000000 12 C 1.490718 0.000000 13 O 2.362223 1.410451 0.000000 14 H 2.232650 3.346722 3.342023 0.000000 15 H 1.090537 2.243421 3.337355 2.694567 0.000000 16 O 2.504362 1.220401 2.236849 4.533649 2.924894 17 O 3.538052 3.408245 2.235759 2.928978 4.529412 18 C 3.056361 4.293911 4.665738 2.641481 3.309252 19 H 3.102083 4.504141 4.873045 2.127466 3.168824 20 H 4.173705 5.367221 5.679115 3.594875 4.387001 21 C 2.781031 3.928401 4.709666 3.428326 2.747865 22 H 2.911870 4.196040 5.150040 3.573940 2.452443 23 H 3.843262 4.850378 5.624671 4.478790 3.794806 16 17 18 19 20 16 O 0.000000 17 O 4.441498 0.000000 18 C 5.276375 4.623406 0.000000 19 H 5.551934 4.668898 1.124649 0.000000 20 H 6.317728 5.441991 1.125538 1.795780 0.000000 21 C 4.639783 5.342692 1.524178 2.181715 2.171063 22 H 4.837609 5.884044 2.183209 2.309513 2.818339 23 H 5.436571 6.246025 2.163698 2.968816 2.262652 21 22 23 21 C 0.000000 22 H 1.121641 0.000000 23 H 1.127618 1.800711 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.870174 -0.714253 1.430584 2 6 0 0.845541 0.685641 1.434491 3 6 0 1.295934 1.349291 0.292501 4 6 0 1.317238 -1.364977 0.283866 5 1 0 0.393418 -1.279429 2.246102 6 1 0 0.339176 1.233455 2.243357 7 1 0 1.136536 2.434330 0.181859 8 1 0 1.163957 -2.450588 0.171557 9 6 0 -1.482380 -1.132646 -0.231346 10 6 0 -0.296206 -0.713475 -1.026052 11 6 0 -0.279264 0.693665 -1.034317 12 6 0 -1.463818 1.147357 -0.251224 13 8 0 -2.160137 0.016702 0.224308 14 1 0 0.111975 -1.367407 -1.798282 15 1 0 0.125287 1.326999 -1.824568 16 8 0 -1.930524 2.234701 0.047522 17 8 0 -1.969327 -2.206477 0.084018 18 6 0 2.371338 -0.756662 -0.573663 19 1 0 2.210528 -1.052412 -1.646746 20 1 0 3.365425 -1.194587 -0.278966 21 6 0 2.440197 0.761432 -0.456325 22 1 0 2.550068 1.225284 -1.471632 23 1 0 3.371017 1.032705 0.119443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576004 0.8545845 0.6489363 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 468.2953932654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006666 -0.003119 0.000035 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506362918647E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000567133 -0.000183374 -0.001918023 2 6 0.001603035 -0.001003560 0.001615352 3 6 -0.002711659 -0.000110306 -0.000353029 4 6 -0.000553632 -0.001136533 0.000125376 5 1 0.000059384 0.000053074 -0.000149648 6 1 0.000109529 -0.000221294 0.000329763 7 1 0.000094812 -0.000288688 0.000331365 8 1 -0.000317554 0.000458912 0.000266382 9 6 -0.000722088 -0.000291999 -0.000531588 10 6 -0.000650758 -0.000802053 -0.000878607 11 6 -0.000716156 -0.001536163 0.000270503 12 6 -0.001652634 0.000634064 0.001471442 13 8 0.001093388 0.000909884 -0.000689131 14 1 0.000721872 0.000008607 0.000992084 15 1 0.000683568 0.002746247 -0.000901870 16 8 0.000252512 -0.000354796 0.000189209 17 8 -0.000039205 -0.000177358 -0.000054780 18 6 0.002116898 0.000632954 -0.001119917 19 1 -0.000620133 0.000689975 -0.000364109 20 1 -0.001010005 -0.000169260 -0.000174817 21 6 0.001546061 0.001871261 0.001659537 22 1 -0.000635949 -0.002164986 0.000442997 23 1 0.000781581 0.000435393 -0.000558491 ------------------------------------------------------------------- Cartesian Forces: Max 0.002746247 RMS 0.000988497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002046855 RMS 0.000653555 Search for a saddle point. Step number 30 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.11122 -0.00053 0.00298 0.00705 0.01187 Eigenvalues --- 0.01257 0.01531 0.01916 0.02192 0.02497 Eigenvalues --- 0.02649 0.02844 0.02910 0.03357 0.03589 Eigenvalues --- 0.04266 0.04770 0.04995 0.05123 0.05768 Eigenvalues --- 0.05874 0.06040 0.06283 0.08219 0.08774 Eigenvalues --- 0.09618 0.09864 0.10358 0.12209 0.13441 Eigenvalues --- 0.13589 0.14482 0.14821 0.15260 0.17778 Eigenvalues --- 0.18840 0.21544 0.23271 0.27741 0.28774 Eigenvalues --- 0.32906 0.33509 0.37731 0.38465 0.39349 Eigenvalues --- 0.39756 0.39842 0.40127 0.40838 0.41128 Eigenvalues --- 0.41788 0.42272 0.43490 0.46158 0.51344 Eigenvalues --- 0.67252 0.79358 0.83050 0.97080 0.98758 Eigenvalues --- 1.16703 1.46178 1.46867 Eigenvectors required to have negative eigenvalues: D32 D42 D33 D40 D28 1 -0.23491 -0.22721 0.22267 0.21881 -0.21097 D39 R19 D6 R1 D10 1 0.20469 0.19318 -0.19275 0.19230 0.18277 RFO step: Lambda0=2.381072615D-06 Lambda=-1.82845156D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.03326129 RMS(Int)= 0.00599203 Iteration 2 RMS(Cart)= 0.00887142 RMS(Int)= 0.00026604 Iteration 3 RMS(Cart)= 0.00001695 RMS(Int)= 0.00026584 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00026584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64584 -0.00205 0.00000 0.00599 0.00619 2.65202 R2 2.63091 -0.00061 0.00000 -0.00048 -0.00035 2.63056 R3 2.08024 -0.00014 0.00000 -0.00031 -0.00031 2.07993 R4 2.63712 -0.00113 0.00000 -0.00380 -0.00374 2.63338 R5 2.07936 -0.00017 0.00000 0.00016 0.00016 2.07952 R6 2.08295 -0.00027 0.00000 0.00046 0.00046 2.08341 R7 2.81287 0.00178 0.00000 0.00104 0.00094 2.81381 R8 2.08270 0.00018 0.00000 0.00025 0.00025 2.08295 R9 2.81343 0.00076 0.00000 0.00189 0.00184 2.81527 R10 2.81199 0.00028 0.00000 0.00321 0.00318 2.81518 R11 2.66443 -0.00090 0.00000 0.00339 0.00345 2.66789 R12 2.30646 0.00003 0.00000 0.00006 0.00006 2.30652 R13 2.65935 -0.00006 0.00000 0.00043 -0.00005 2.65930 R14 2.06195 0.00150 0.00000 0.00105 0.00088 2.06283 R15 2.81705 -0.00021 0.00000 -0.00451 -0.00453 2.81252 R16 2.06082 0.00153 0.00000 0.00176 0.00147 2.06229 R17 2.66537 -0.00159 0.00000 0.00376 0.00382 2.66919 R18 2.30622 -0.00011 0.00000 -0.00014 -0.00014 2.30609 R19 4.02033 0.00072 0.00000 0.09222 0.09228 4.11261 R20 4.63444 -0.00181 0.00000 -0.26833 -0.26831 4.36613 R21 2.12528 -0.00102 0.00000 -0.00121 -0.00117 2.12410 R22 2.12696 -0.00006 0.00000 0.00010 0.00010 2.12706 R23 2.88028 -0.00100 0.00000 0.00094 0.00113 2.88141 R24 2.11960 -0.00113 0.00000 0.00168 0.00191 2.12151 R25 2.13089 0.00021 0.00000 -0.00203 -0.00203 2.12886 A1 2.06607 0.00015 0.00000 -0.00208 -0.00212 2.06395 A2 2.09861 -0.00013 0.00000 0.00013 0.00018 2.09879 A3 2.10517 -0.00003 0.00000 0.00239 0.00240 2.10756 A4 2.05729 0.00031 0.00000 0.00237 0.00227 2.05956 A5 2.10357 -0.00041 0.00000 -0.00144 -0.00135 2.10222 A6 2.10984 0.00013 0.00000 -0.00079 -0.00075 2.10910 A7 2.09857 -0.00023 0.00000 -0.00266 -0.00253 2.09604 A8 2.06232 0.00067 0.00000 0.01502 0.01445 2.07677 A9 2.03693 -0.00011 0.00000 -0.00501 -0.00474 2.03219 A10 2.09402 -0.00006 0.00000 -0.00060 -0.00054 2.09348 A11 2.10691 0.00021 0.00000 -0.00518 -0.00573 2.10118 A12 2.02890 -0.00009 0.00000 -0.00176 -0.00155 2.02735 A13 1.90302 -0.00008 0.00000 -0.00081 -0.00092 1.90210 A14 2.35161 0.00023 0.00000 -0.00348 -0.00343 2.34818 A15 2.02852 -0.00015 0.00000 0.00428 0.00433 2.03286 A16 1.86963 -0.00025 0.00000 -0.00104 -0.00094 1.86868 A17 2.10290 0.00021 0.00000 -0.00701 -0.00665 2.09625 A18 2.20260 0.00016 0.00000 0.00383 0.00332 2.20592 A19 1.86676 -0.00031 0.00000 0.00259 0.00270 1.86946 A20 2.20114 -0.00009 0.00000 -0.00376 -0.00445 2.19670 A21 2.09288 0.00057 0.00000 0.00778 0.00826 2.10115 A22 1.90226 0.00036 0.00000 0.00028 0.00017 1.90243 A23 2.35130 0.00002 0.00000 0.00212 0.00217 2.35347 A24 2.02963 -0.00038 0.00000 -0.00240 -0.00235 2.02728 A25 1.88304 0.00029 0.00000 -0.00097 -0.00099 1.88204 A26 1.80273 -0.00045 0.00000 -0.00478 -0.00491 1.79781 A27 1.81152 -0.00013 0.00000 0.02120 0.02073 1.83226 A28 1.91866 -0.00096 0.00000 0.00668 0.00669 1.92535 A29 1.89183 0.00019 0.00000 -0.00709 -0.00676 1.88507 A30 1.97644 0.00020 0.00000 0.00414 0.00334 1.97978 A31 1.84813 0.00064 0.00000 0.00290 0.00266 1.85079 A32 1.91967 0.00053 0.00000 -0.00886 -0.00812 1.91154 A33 1.90442 -0.00058 0.00000 0.00217 0.00217 1.90659 A34 1.82135 -0.00197 0.00000 -0.03186 -0.03168 1.78967 A35 1.97943 -0.00090 0.00000 0.00436 0.00335 1.98278 A36 1.94696 -0.00049 0.00000 -0.01653 -0.01649 1.93048 A37 1.85739 0.00091 0.00000 0.01072 0.01106 1.86845 A38 1.92478 0.00082 0.00000 -0.00295 -0.00210 1.92267 A39 1.89253 -0.00008 0.00000 0.00353 0.00343 1.89596 A40 1.85652 -0.00020 0.00000 0.00192 0.00164 1.85816 A41 1.62139 -0.00181 0.00000 0.07311 0.07371 1.69510 D1 -0.02035 -0.00041 0.00000 0.01034 0.01035 -0.01000 D2 2.95360 -0.00018 0.00000 0.01122 0.01143 2.96503 D3 -2.98831 -0.00036 0.00000 0.00733 0.00714 -2.98117 D4 -0.01435 -0.00014 0.00000 0.00822 0.00822 -0.00614 D5 -2.93058 -0.00008 0.00000 -0.01532 -0.01561 -2.94619 D6 0.56896 -0.00026 0.00000 0.00943 0.00909 0.57806 D7 0.03670 -0.00013 0.00000 -0.01253 -0.01261 0.02409 D8 -2.74694 -0.00032 0.00000 0.01221 0.01209 -2.73485 D9 2.95928 -0.00015 0.00000 -0.00046 -0.00020 2.95908 D10 -0.62839 0.00066 0.00000 0.01650 0.01686 -0.61153 D11 -0.01404 -0.00032 0.00000 -0.00128 -0.00122 -0.01526 D12 2.68147 0.00048 0.00000 0.01568 0.01584 2.69731 D13 0.71142 -0.00066 0.00000 -0.06694 -0.06718 0.64424 D14 2.89746 -0.00066 0.00000 -0.08085 -0.08057 2.81689 D15 -1.36786 -0.00063 0.00000 -0.08089 -0.08083 -1.44869 D16 -2.86059 0.00008 0.00000 -0.05021 -0.05039 -2.91098 D17 -0.67454 0.00007 0.00000 -0.06412 -0.06378 -0.73833 D18 1.34333 0.00010 0.00000 -0.06415 -0.06405 1.27928 D19 -2.59101 0.00056 0.00000 -0.05572 -0.05597 -2.64698 D20 1.67966 0.00020 0.00000 -0.05883 -0.05895 1.62071 D21 -0.43610 0.00067 0.00000 -0.05927 -0.05910 -0.49521 D22 0.89577 0.00037 0.00000 -0.03212 -0.03241 0.86336 D23 -1.11675 0.00002 0.00000 -0.03523 -0.03539 -1.15214 D24 3.05068 0.00049 0.00000 -0.03567 -0.03554 3.01513 D25 0.00092 -0.00002 0.00000 0.00580 0.00579 0.00672 D26 -2.68622 -0.00027 0.00000 0.01266 0.01280 -2.67342 D27 3.13307 0.00000 0.00000 0.00421 0.00416 3.13724 D28 0.44593 -0.00025 0.00000 0.01107 0.01117 0.45710 D29 0.00620 -0.00013 0.00000 -0.00699 -0.00696 -0.00076 D30 -3.12792 -0.00015 0.00000 -0.00569 -0.00562 -3.13354 D31 -0.00725 0.00015 0.00000 -0.00231 -0.00233 -0.00958 D32 -2.62896 -0.00033 0.00000 -0.01796 -0.01813 -2.64708 D33 2.64645 0.00043 0.00000 -0.01344 -0.01338 2.63307 D34 0.02475 -0.00006 0.00000 -0.02909 -0.02917 -0.00443 D35 -2.50291 0.00010 0.00000 0.00714 0.00693 -2.49599 D36 1.18537 -0.00010 0.00000 0.01759 0.01736 1.20273 D37 0.01133 -0.00024 0.00000 -0.00190 -0.00186 0.00947 D38 -3.13036 0.00019 0.00000 0.00227 0.00233 -3.12803 D39 2.67155 0.00000 0.00000 0.00861 0.00849 2.68004 D40 -0.47013 0.00042 0.00000 0.01278 0.01268 -0.45745 D41 -1.35115 -0.00032 0.00000 0.02527 0.02532 -1.32583 D42 2.37067 -0.00060 0.00000 0.00976 0.00977 2.38044 D43 -0.01072 0.00022 0.00000 0.00555 0.00551 -0.00521 D44 3.13095 -0.00011 0.00000 0.00224 0.00220 3.13314 D45 0.47978 -0.00103 0.00000 -0.02826 -0.02811 0.45167 D46 -0.22941 0.00063 0.00000 -0.02608 -0.02662 -0.25603 D47 0.49278 -0.00046 0.00000 0.02761 0.02699 0.51977 D48 2.53282 -0.00037 0.00000 0.02423 0.02388 2.55670 D49 -1.69497 -0.00042 0.00000 0.02387 0.02376 -1.67121 D50 -0.18068 0.00009 0.00000 0.08318 0.08319 -0.09749 D51 -2.37857 0.00078 0.00000 0.10425 0.10422 -2.27435 D52 1.87832 0.00063 0.00000 0.10155 0.10144 1.97976 D53 1.97367 -0.00062 0.00000 0.08819 0.08817 2.06184 D54 -0.22422 0.00008 0.00000 0.10926 0.10920 -0.11502 D55 -2.25051 -0.00008 0.00000 0.10656 0.10642 -2.14409 D56 -2.28933 0.00013 0.00000 0.08795 0.08805 -2.20128 D57 1.79597 0.00082 0.00000 0.10902 0.10908 1.90505 D58 -0.23033 0.00066 0.00000 0.10632 0.10630 -0.12403 D59 -0.67942 0.00187 0.00000 0.01727 0.01785 -0.66157 D60 1.53667 0.00094 0.00000 0.00817 0.00833 1.54499 D61 -2.69782 0.00115 0.00000 0.01191 0.01223 -2.68559 Item Value Threshold Converged? Maximum Force 0.002047 0.000450 NO RMS Force 0.000654 0.000300 NO Maximum Displacement 0.212892 0.001800 NO RMS Displacement 0.034165 0.001200 NO Predicted change in Energy=-8.370603D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391994 1.004165 0.695699 2 6 0 -1.389270 0.980375 -0.707487 3 6 0 -0.197631 1.280420 -1.364660 4 6 0 -0.203930 1.313537 1.351856 5 1 0 -2.262708 0.629307 1.254956 6 1 0 -2.253544 0.582192 -1.260150 7 1 0 -0.105637 1.106554 -2.449465 8 1 0 -0.121031 1.162102 2.440500 9 6 0 -0.009951 -1.522457 1.144370 10 6 0 0.921083 -0.435369 0.731202 11 6 0 0.953900 -0.432169 -0.675651 12 6 0 0.054804 -1.524748 -1.137164 13 8 0 -0.513698 -2.159276 -0.010548 14 1 0 1.725504 -0.120343 1.398480 15 1 0 1.792233 -0.108514 -1.294854 16 8 0 -0.274010 -1.966384 -2.226219 17 8 0 -0.396411 -1.956805 2.217570 18 6 0 0.764572 2.269860 0.746150 19 1 0 1.810443 2.031097 1.081683 20 1 0 0.536242 3.296748 1.146558 21 6 0 0.712985 2.301725 -0.777420 22 1 0 1.747303 2.199632 -1.201818 23 1 0 0.332159 3.310527 -1.103604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403391 0.000000 3 C 2.397478 1.393523 0.000000 4 C 1.392030 2.399358 2.716724 0.000000 5 H 1.100649 2.176539 3.398658 2.171665 0.000000 6 H 2.178458 1.100435 2.173758 3.399759 2.515564 7 H 3.399597 2.167516 1.102495 3.808220 4.313172 8 H 2.164398 3.398717 3.807769 1.102248 2.505228 9 C 2.914647 3.405299 3.766507 2.850182 3.117247 10 C 2.724673 3.067880 2.930544 2.170146 3.397701 11 C 3.073577 2.736191 2.175712 2.915277 3.898787 12 C 3.442095 2.923289 2.825677 3.783917 3.966492 13 O 3.358207 3.333131 3.710126 3.743332 3.526575 14 H 3.387803 3.917716 3.646304 2.404350 4.060592 15 H 3.916588 3.413597 2.427668 3.607210 4.846489 16 O 4.314123 3.497677 3.360038 4.854421 4.776097 17 O 3.474855 4.262482 4.832340 3.388458 3.331316 18 C 2.501061 2.900839 2.521972 1.489775 3.480621 19 H 3.385140 3.813569 3.252764 2.155361 4.311102 20 H 3.029406 3.537042 3.303084 2.126764 3.867960 21 C 2.878312 2.484015 1.489004 2.520131 3.972692 22 H 3.858096 3.401330 2.157368 3.333725 4.958009 23 H 3.395512 2.924010 2.114276 3.210085 4.414191 6 7 8 9 10 6 H 0.000000 7 H 2.510564 0.000000 8 H 4.310304 4.890305 0.000000 9 C 3.904481 4.453819 2.983144 0.000000 10 C 3.883191 3.680805 2.561174 1.489728 0.000000 11 C 3.414421 2.576180 3.661635 2.330282 1.407239 12 C 3.127746 2.944763 4.477696 2.282454 2.329802 13 O 3.479112 4.096399 4.146490 1.411785 2.362339 14 H 4.836806 4.434528 2.477935 2.245506 1.091602 15 H 4.104460 2.532079 4.384965 3.346179 2.229494 16 O 3.368543 3.085634 5.620417 3.409936 3.538162 17 O 4.689348 5.590164 3.138967 1.220560 2.501968 18 C 3.997811 3.510342 2.209579 3.891033 2.709794 19 H 4.909125 4.122518 2.516371 3.993183 2.645232 20 H 4.576458 4.259148 2.581279 4.850058 3.774827 21 C 3.462675 2.212308 3.514161 4.340539 3.132240 22 H 4.315820 2.486932 4.222987 4.737772 3.370822 23 H 3.762205 2.619257 4.169146 5.341176 4.212492 11 12 13 14 15 11 C 0.000000 12 C 1.488321 0.000000 13 O 2.362013 1.412475 0.000000 14 H 2.234866 3.345607 3.340154 0.000000 15 H 1.091314 2.247052 3.342512 2.694187 0.000000 16 O 2.503166 1.220328 2.236930 4.532589 2.930611 17 O 3.538161 3.412405 2.240371 2.923357 4.532490 18 C 3.059138 4.295311 4.671597 2.657442 3.298250 19 H 3.144768 4.544182 4.914655 2.176297 3.197843 20 H 4.171295 5.356677 5.675339 3.626888 4.374222 21 C 2.746374 3.899296 4.689709 3.409714 2.691052 22 H 2.798699 4.091423 5.052854 3.484869 2.310457 23 H 3.818047 4.843340 5.641720 4.469084 3.722665 16 17 18 19 20 16 O 0.000000 17 O 4.445484 0.000000 18 C 5.278200 4.623598 0.000000 19 H 5.591691 4.697212 1.124028 0.000000 20 H 6.303387 5.442125 1.125592 1.797128 0.000000 21 C 4.614101 5.323138 1.524776 2.175757 2.173247 22 H 4.742446 5.793418 2.182951 2.290583 2.860980 23 H 5.428950 6.269434 2.166001 2.932192 2.259440 21 22 23 21 C 0.000000 22 H 1.122654 0.000000 23 H 1.126547 1.801768 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.879194 -0.732045 1.430521 2 6 0 0.862720 0.671028 1.455390 3 6 0 1.296482 1.350718 0.318826 4 6 0 1.315404 -1.365506 0.270264 5 1 0 0.407209 -1.306606 2.242025 6 1 0 0.373709 1.208419 2.281850 7 1 0 1.139220 2.438439 0.231490 8 1 0 1.168790 -2.451058 0.147654 9 6 0 -1.480445 -1.133457 -0.232649 10 6 0 -0.294660 -0.708856 -1.028212 11 6 0 -0.280952 0.698315 -1.030171 12 6 0 -1.464367 1.148889 -0.248116 13 8 0 -2.163620 0.015292 0.222086 14 1 0 0.104499 -1.361479 -1.806896 15 1 0 0.136845 1.332505 -1.813890 16 8 0 -1.934460 2.234022 0.053043 17 8 0 -1.960277 -2.211305 0.080036 18 6 0 2.376339 -0.746685 -0.572888 19 1 0 2.253585 -1.058592 -1.645774 20 1 0 3.369538 -1.159206 -0.240714 21 6 0 2.409729 0.775206 -0.485290 22 1 0 2.425234 1.221814 -1.515170 23 1 0 3.371572 1.086051 0.012043 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2515503 0.8547949 0.6496308 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 468.0932777318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002423 -0.001561 -0.001267 Ang= -0.36 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) = -0.511515281070E-01 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001516877 -0.000340578 -0.004533815 2 6 0.002359128 -0.000945999 0.003962060 3 6 -0.002967388 0.001230290 0.000441016 4 6 -0.001149067 0.000644947 0.000067165 5 1 0.000138320 -0.000001089 -0.000243051 6 1 0.000162939 -0.000261561 0.000477273 7 1 0.000360996 -0.000669984 0.000505534 8 1 -0.000146101 0.000119812 0.000168291 9 6 -0.000866761 -0.000757546 -0.002189584 10 6 -0.001000749 -0.002168631 -0.001890651 11 6 0.000166281 -0.001561956 0.001858086 12 6 -0.002176593 -0.000676339 0.002422574 13 8 0.001998718 0.002679487 0.000671090 14 1 0.000508314 0.000844532 0.000521933 15 1 -0.000140433 0.001961904 -0.001035349 16 8 0.000188790 -0.000237606 0.000107052 17 8 -0.000124179 -0.000350010 -0.001051161 18 6 0.001781020 0.000063253 -0.001725942 19 1 -0.000808903 0.000033272 0.000421558 20 1 -0.000769133 -0.000105070 -0.000263638 21 6 0.001269976 0.001025696 0.001300861 22 1 -0.000601847 -0.000740177 0.000558180 23 1 0.000299794 0.000213351 -0.000549483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004533815 RMS 0.001340015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004817115 RMS 0.000901670 Search for a saddle point. Step number 31 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 17 28 29 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 --- -0.10866 -0.00229 0.00308 0.00761 0.01174 Eigenvalues --- 0.01220 0.01549 0.01901 0.02190 0.02492 Eigenvalues --- 0.02682 0.02848 0.02926 0.03364 0.03583 Eigenvalues --- 0.04245 0.04822 0.04983 0.05230 0.05801 Eigenvalues --- 0.05895 0.06045 0.06299 0.08270 0.08842 Eigenvalues --- 0.09614 0.09887 0.10370 0.12239 0.13508 Eigenvalues --- 0.13616 0.14517 0.15194 0.15355 0.17844 Eigenvalues --- 0.18891 0.21570 0.23354 0.27815 0.28823 Eigenvalues --- 0.33066 0.33651 0.37811 0.38490 0.39378 Eigenvalues --- 0.39762 0.39846 0.40145 0.40840 0.41133 Eigenvalues --- 0.41817 0.42268 0.43497 0.46146 0.51383 Eigenvalues --- 0.67629 0.79412 0.83202 0.97092 0.98776 Eigenvalues --- 1.17054 1.46189 1.46882 Eigenvectors required to have negative eigenvalues: D32 D42 D33 D40 D28 1 0.23432 0.22653 -0.22254 -0.22023 0.21558 R19 D39 D6 R1 D26 1 -0.21020 -0.20451 0.19078 -0.19039 0.18415 RFO step: Lambda0=3.326970865D-08 Lambda=-2.64522414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08889511 RMS(Int)= 0.00610839 Iteration 2 RMS(Cart)= 0.01293615 RMS(Int)= 0.00094559 Iteration 3 RMS(Cart)= 0.00014652 RMS(Int)= 0.00094313 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00094313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65202 -0.00482 0.00000 -0.02900 -0.02878 2.62324 R2 2.63056 -0.00150 0.00000 0.00252 0.00258 2.63314 R3 2.07993 -0.00023 0.00000 -0.00020 -0.00020 2.07973 R4 2.63338 -0.00193 0.00000 0.00414 0.00427 2.63765 R5 2.07952 -0.00027 0.00000 0.00015 0.00015 2.07967 R6 2.08341 -0.00036 0.00000 -0.00053 -0.00053 2.08289 R7 2.81381 0.00039 0.00000 0.00184 0.00189 2.81570 R8 2.08295 0.00014 0.00000 -0.00002 -0.00002 2.08293 R9 2.81527 -0.00052 0.00000 -0.00345 -0.00368 2.81159 R10 2.81518 -0.00016 0.00000 -0.00691 -0.00692 2.80826 R11 2.66789 -0.00335 0.00000 -0.01674 -0.01651 2.65138 R12 2.30652 -0.00076 0.00000 -0.00094 -0.00094 2.30559 R13 2.65930 -0.00157 0.00000 0.00375 0.00368 2.66298 R14 2.06283 0.00168 0.00000 0.00000 0.00029 2.06312 R15 2.81252 0.00013 0.00000 0.01194 0.01181 2.82433 R16 2.06229 0.00123 0.00000 0.00047 0.00040 2.06268 R17 2.66919 -0.00290 0.00000 -0.01711 -0.01698 2.65221 R18 2.30609 -0.00006 0.00000 0.00007 0.00007 2.30616 R19 4.11261 0.00088 0.00000 0.07671 0.07774 4.19035 R20 4.36613 -0.00060 0.00000 0.08943 0.08841 4.45454 R21 2.12410 -0.00103 0.00000 -0.00306 -0.00284 2.12127 R22 2.12706 -0.00003 0.00000 0.00269 0.00269 2.12976 R23 2.88141 -0.00134 0.00000 -0.00898 -0.00933 2.87207 R24 2.12151 -0.00133 0.00000 -0.00373 -0.00405 2.11746 R25 2.12886 0.00025 0.00000 0.00154 0.00154 2.13040 A1 2.06395 0.00039 0.00000 -0.00294 -0.00341 2.06054 A2 2.09879 -0.00030 0.00000 0.00138 0.00164 2.10043 A3 2.10756 -0.00011 0.00000 0.00071 0.00092 2.10848 A4 2.05956 0.00054 0.00000 0.00398 0.00358 2.06314 A5 2.10222 -0.00064 0.00000 -0.00335 -0.00317 2.09905 A6 2.10910 0.00013 0.00000 -0.00091 -0.00070 2.10840 A7 2.09604 -0.00023 0.00000 -0.00244 -0.00226 2.09377 A8 2.07677 0.00080 0.00000 0.01291 0.01235 2.08912 A9 2.03219 -0.00014 0.00000 -0.00126 -0.00117 2.03102 A10 2.09348 -0.00002 0.00000 0.00471 0.00511 2.09858 A11 2.10118 0.00025 0.00000 -0.00922 -0.01012 2.09106 A12 2.02735 -0.00002 0.00000 0.00775 0.00822 2.03557 A13 1.90210 0.00042 0.00000 0.00430 0.00391 1.90601 A14 2.34818 0.00072 0.00000 0.01056 0.01076 2.35894 A15 2.03286 -0.00114 0.00000 -0.01488 -0.01468 2.01818 A16 1.86868 -0.00050 0.00000 -0.00079 -0.00139 1.86730 A17 2.09625 0.00062 0.00000 0.02644 0.02780 2.12405 A18 2.20592 0.00007 0.00000 -0.00959 -0.01055 2.19536 A19 1.86946 -0.00053 0.00000 -0.00859 -0.00820 1.86127 A20 2.19670 0.00024 0.00000 0.02510 0.02488 2.22158 A21 2.10115 0.00054 0.00000 -0.01069 -0.01076 2.09039 A22 1.90243 0.00019 0.00000 0.00072 0.00014 1.90258 A23 2.35347 0.00002 0.00000 -0.00848 -0.00821 2.34526 A24 2.02728 -0.00021 0.00000 0.00774 0.00801 2.03529 A25 1.88204 0.00043 0.00000 0.00447 0.00411 1.88616 A26 1.79781 0.00049 0.00000 0.08213 0.07860 1.87642 A27 1.83226 0.00056 0.00000 -0.05407 -0.05693 1.77533 A28 1.92535 -0.00138 0.00000 -0.01383 -0.01395 1.91140 A29 1.88507 0.00022 0.00000 -0.01283 -0.01284 1.87223 A30 1.97978 0.00013 0.00000 0.00139 -0.00008 1.97970 A31 1.85079 0.00073 0.00000 0.00724 0.00764 1.85843 A32 1.91154 0.00094 0.00000 0.03260 0.03285 1.94440 A33 1.90659 -0.00060 0.00000 -0.01504 -0.01442 1.89217 A34 1.78967 -0.00189 0.00000 -0.05859 -0.06171 1.72796 A35 1.98278 -0.00125 0.00000 -0.00140 -0.00343 1.97935 A36 1.93048 -0.00061 0.00000 0.00782 0.00907 1.93954 A37 1.86845 0.00099 0.00000 -0.00684 -0.00670 1.86176 A38 1.92267 0.00110 0.00000 0.00175 0.00154 1.92422 A39 1.89596 0.00000 0.00000 0.00050 0.00188 1.89784 A40 1.85816 -0.00016 0.00000 -0.00232 -0.00276 1.85540 A41 1.69510 -0.00198 0.00000 -0.00398 -0.00422 1.69088 D1 -0.01000 -0.00045 0.00000 0.01834 0.01827 0.00828 D2 2.96503 -0.00027 0.00000 0.01640 0.01635 2.98138 D3 -2.98117 -0.00034 0.00000 0.02384 0.02374 -2.95743 D4 -0.00614 -0.00016 0.00000 0.02190 0.02181 0.01567 D5 -2.94619 0.00014 0.00000 0.03238 0.03224 -2.91395 D6 0.57806 -0.00046 0.00000 0.02096 0.02077 0.59882 D7 0.02409 0.00001 0.00000 0.02691 0.02682 0.05091 D8 -2.73485 -0.00060 0.00000 0.01550 0.01535 -2.71950 D9 2.95908 -0.00037 0.00000 -0.01508 -0.01516 2.94392 D10 -0.61153 0.00072 0.00000 0.00863 0.00861 -0.60292 D11 -0.01526 -0.00047 0.00000 -0.01288 -0.01298 -0.02824 D12 2.69731 0.00062 0.00000 0.01082 0.01080 2.70811 D13 0.64424 -0.00079 0.00000 -0.07972 -0.07943 0.56481 D14 2.81689 -0.00075 0.00000 -0.07229 -0.07282 2.74408 D15 -1.44869 -0.00071 0.00000 -0.07484 -0.07520 -1.52389 D16 -2.91098 0.00023 0.00000 -0.05732 -0.05691 -2.96789 D17 -0.73833 0.00026 0.00000 -0.04990 -0.05030 -0.78862 D18 1.27928 0.00031 0.00000 -0.05244 -0.05268 1.22659 D19 -2.64698 0.00076 0.00000 -0.12164 -0.12109 -2.76807 D20 1.62071 0.00050 0.00000 -0.11562 -0.11577 1.50494 D21 -0.49521 0.00103 0.00000 -0.08844 -0.08876 -0.58396 D22 0.86336 0.00017 0.00000 -0.13218 -0.13169 0.73167 D23 -1.15214 -0.00008 0.00000 -0.12616 -0.12637 -1.27851 D24 3.01513 0.00045 0.00000 -0.09898 -0.09935 2.91578 D25 0.00672 -0.00011 0.00000 -0.04694 -0.04717 -0.04045 D26 -2.67342 -0.00045 0.00000 -0.07353 -0.07467 -2.74809 D27 3.13724 0.00003 0.00000 -0.04860 -0.04828 3.08896 D28 0.45710 -0.00031 0.00000 -0.07519 -0.07578 0.38133 D29 -0.00076 0.00000 0.00000 0.05345 0.05356 0.05280 D30 -3.13354 -0.00012 0.00000 0.05461 0.05427 -3.07927 D31 -0.00958 0.00017 0.00000 0.02155 0.02186 0.01228 D32 -2.64708 -0.00044 0.00000 0.01497 0.01484 -2.63224 D33 2.63307 0.00072 0.00000 0.06289 0.06410 2.69717 D34 -0.00443 0.00011 0.00000 0.05631 0.05708 0.05265 D35 -2.49599 -0.00014 0.00000 0.16968 0.17007 -2.32592 D36 1.20273 -0.00044 0.00000 0.13212 0.13158 1.33431 D37 0.00947 -0.00017 0.00000 0.01062 0.01010 0.01957 D38 -3.12803 -0.00001 0.00000 0.01905 0.01894 -3.10909 D39 2.68004 0.00033 0.00000 0.02912 0.02877 2.70882 D40 -0.45745 0.00048 0.00000 0.03755 0.03760 -0.41985 D41 -1.32583 0.00014 0.00000 0.12750 0.13150 -1.19433 D42 2.38044 -0.00025 0.00000 0.11765 0.12112 2.50156 D43 -0.00521 0.00010 0.00000 -0.04008 -0.03976 -0.04498 D44 3.13314 -0.00002 0.00000 -0.04678 -0.04686 3.08628 D45 0.45167 -0.00109 0.00000 -0.22451 -0.22442 0.22725 D46 -0.25603 0.00068 0.00000 -0.18553 -0.18488 -0.44091 D47 0.51977 -0.00005 0.00000 0.14834 0.14829 0.66806 D48 2.55670 -0.00008 0.00000 0.13021 0.13034 2.68703 D49 -1.67121 0.00009 0.00000 0.13317 0.13490 -1.53631 D50 -0.09749 -0.00008 0.00000 0.11082 0.11049 0.01299 D51 -2.27435 0.00080 0.00000 0.10014 0.09984 -2.17451 D52 1.97976 0.00038 0.00000 0.10167 0.10121 2.08098 D53 2.06184 -0.00107 0.00000 0.11848 0.11744 2.17928 D54 -0.11502 -0.00019 0.00000 0.10781 0.10679 -0.00822 D55 -2.14409 -0.00061 0.00000 0.10934 0.10817 -2.03592 D56 -2.20128 -0.00001 0.00000 0.13692 0.13679 -2.06449 D57 1.90505 0.00087 0.00000 0.12624 0.12614 2.03119 D58 -0.12403 0.00044 0.00000 0.12777 0.12752 0.00349 D59 -0.66157 0.00203 0.00000 0.12949 0.12776 -0.53381 D60 1.54499 0.00077 0.00000 0.13470 0.13116 1.67615 D61 -2.68559 0.00126 0.00000 0.13489 0.13263 -2.55296 Item Value Threshold Converged? Maximum Force 0.004817 0.000450 NO RMS Force 0.000902 0.000300 NO Maximum Displacement 0.320937 0.001800 NO RMS Displacement 0.088791 0.001200 NO Predicted change in Energy=-1.515191D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379506 0.964238 0.661779 2 6 0 -1.347383 0.973818 -0.725975 3 6 0 -0.144144 1.295783 -1.355870 4 6 0 -0.209753 1.286847 1.346727 5 1 0 -2.249270 0.551424 1.194969 6 1 0 -2.198420 0.581842 -1.303228 7 1 0 -0.029524 1.133083 -2.439969 8 1 0 -0.126010 1.086467 2.427357 9 6 0 0.038662 -1.488327 1.161327 10 6 0 0.952787 -0.422083 0.675630 11 6 0 0.909706 -0.452769 -0.732567 12 6 0 -0.051025 -1.534352 -1.107959 13 8 0 -0.576938 -2.104825 0.061550 14 1 0 1.786705 -0.061662 1.281114 15 1 0 1.704852 -0.169906 -1.424778 16 8 0 -0.438684 -2.001953 -2.166431 17 8 0 -0.270288 -1.930693 2.255593 18 6 0 0.722638 2.299472 0.782038 19 1 0 1.745002 2.154602 1.222320 20 1 0 0.366410 3.311507 1.127085 21 6 0 0.767719 2.298670 -0.737130 22 1 0 1.821003 2.161089 -1.093792 23 1 0 0.436875 3.309907 -1.109804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388159 0.000000 3 C 2.388923 1.395785 0.000000 4 C 1.393396 2.385012 2.703408 0.000000 5 H 1.100543 2.163757 3.390045 2.173363 0.000000 6 H 2.162892 1.100514 2.175439 3.387343 2.498900 7 H 3.387005 2.167924 1.102215 3.794099 4.298648 8 H 2.168746 3.383481 3.789057 1.102237 2.512625 9 C 2.876773 3.397821 3.757788 2.792431 3.065346 10 C 2.713239 3.033779 2.877727 2.173088 3.386827 11 C 3.031930 2.670139 2.134605 2.933072 3.834439 12 C 3.337632 2.849100 2.842498 3.742972 3.806077 13 O 3.228551 3.269835 3.709518 3.645537 3.337214 14 H 3.385401 3.863047 3.539000 2.410108 4.083183 15 H 3.892720 3.333552 2.360461 3.670024 4.797757 16 O 4.205021 3.428681 3.408640 4.817768 4.593143 17 O 3.485862 4.299543 4.844454 3.343990 3.346969 18 C 2.493256 2.883826 2.515821 1.487830 3.472524 19 H 3.390240 3.840957 3.309609 2.142322 4.304084 20 H 2.962162 3.440306 3.238653 2.116472 3.803215 21 C 2.889330 2.495799 1.490005 2.514298 3.985987 22 H 3.841581 3.403466 2.163156 3.293084 4.939289 23 H 3.455417 2.964492 2.110646 3.247374 4.487380 6 7 8 9 10 6 H 0.000000 7 H 2.510011 0.000000 8 H 4.297301 4.868505 0.000000 9 C 3.919715 4.454859 2.873937 0.000000 10 C 3.854069 3.618070 2.551093 1.486069 0.000000 11 C 3.325135 2.512429 3.664297 2.327645 1.409189 12 C 3.021210 2.981596 4.401451 2.271524 2.329371 13 O 3.421988 4.128112 3.998091 1.403048 2.355583 14 H 4.793135 4.309589 2.508097 2.259507 1.091757 15 H 3.976862 2.395089 4.446288 3.346993 2.245197 16 O 3.243113 3.173434 5.544275 3.400829 3.536875 17 O 4.764004 5.611862 3.025488 1.220064 2.503617 18 C 3.978841 3.508210 2.213291 3.867701 2.733342 19 H 4.939894 4.195808 2.468544 4.023214 2.750597 20 H 4.464957 4.198353 2.623735 4.811132 3.806225 21 C 3.473607 2.212205 3.504591 4.298489 3.071260 22 H 4.323616 2.508673 4.164632 4.645486 3.249221 23 H 3.797964 2.593343 4.215688 5.323500 4.169135 11 12 13 14 15 11 C 0.000000 12 C 1.494572 0.000000 13 O 2.360089 1.403487 0.000000 14 H 2.230919 3.354659 3.353902 0.000000 15 H 1.091524 2.246150 3.340606 2.709294 0.000000 16 O 2.504814 1.220366 2.234635 4.539014 2.915681 17 O 3.536346 3.393913 2.222202 2.945183 4.532845 18 C 3.147038 4.343829 4.648208 2.637474 3.454361 19 H 3.364176 4.718505 4.988137 2.217436 3.523078 20 H 4.233585 5.352758 5.600172 3.663227 4.519255 21 C 2.755104 3.936993 4.672982 3.268457 2.728543 22 H 2.791630 4.142580 5.028217 3.252996 2.357240 23 H 3.810984 4.868767 5.631981 4.348104 3.716997 16 17 18 19 20 16 O 0.000000 17 O 4.425803 0.000000 18 C 5.342696 4.588199 0.000000 19 H 5.790429 4.671048 1.122526 0.000000 20 H 6.303037 5.399961 1.127018 1.802226 0.000000 21 C 4.689741 5.284067 1.519837 2.194375 2.159209 22 H 4.856713 5.686349 2.178140 2.317368 2.893372 23 H 5.486248 6.268163 2.163724 2.912856 2.237999 21 22 23 21 C 0.000000 22 H 1.120511 0.000000 23 H 1.127361 1.798847 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.812855 -0.612634 1.457981 2 6 0 0.831372 0.773571 1.386719 3 6 0 1.309128 1.367793 0.217590 4 6 0 1.282309 -1.331693 0.360656 5 1 0 0.288683 -1.120067 2.281966 6 1 0 0.334171 1.375552 2.162309 7 1 0 1.166484 2.447981 0.051075 8 1 0 1.090736 -2.414394 0.283288 9 6 0 -1.436407 -1.154669 -0.251651 10 6 0 -0.258750 -0.695791 -1.033287 11 6 0 -0.289855 0.713053 -1.035848 12 6 0 -1.485770 1.116259 -0.235251 13 8 0 -2.123814 -0.037418 0.246107 14 1 0 0.204842 -1.325497 -1.795184 15 1 0 0.096329 1.381595 -1.807430 16 8 0 -1.996074 2.185548 0.057161 17 8 0 -1.918980 -2.239495 0.029122 18 6 0 2.409452 -0.794415 -0.448366 19 1 0 2.397096 -1.264728 -1.467541 20 1 0 3.365417 -1.128447 0.046328 21 6 0 2.419817 0.722760 -0.537671 22 1 0 2.421489 1.048135 -1.609899 23 1 0 3.380795 1.105387 -0.089274 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2673657 0.8614763 0.6534213 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 469.3778463345 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.014888 0.005699 -0.004938 Ang= 1.91 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) = -0.506542534208E-01 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001683147 -0.000313674 0.007433050 2 6 -0.002013792 0.000829192 -0.007759464 3 6 0.001090702 -0.002768501 -0.002208775 4 6 0.001814058 -0.003429176 0.001625528 5 1 -0.000225924 0.000153652 0.000548897 6 1 0.000033147 -0.000128195 -0.000761752 7 1 -0.000774298 0.001259315 -0.000657046 8 1 -0.000733024 0.001031024 0.000298159 9 6 0.002242891 0.001682409 0.004309854 10 6 0.000321973 0.002172071 0.000458640 11 6 -0.002745352 0.001020242 -0.001560527 12 6 0.002465339 0.003457571 -0.003122023 13 8 -0.002923287 -0.005426422 -0.003668353 14 1 0.000386940 -0.001347993 0.000813713 15 1 0.002467279 -0.000108009 0.000859022 16 8 -0.000619273 -0.000265474 -0.000391500 17 8 -0.000208221 0.000321108 0.003791691 18 6 -0.000514399 0.001646002 0.003151971 19 1 0.000587047 0.000507741 -0.002132467 20 1 0.000574899 0.000106463 0.000849322 21 6 -0.000454706 0.001163342 -0.001332872 22 1 0.000217947 -0.001844648 -0.000402827 23 1 0.000693201 0.000281958 -0.000142243 ------------------------------------------------------------------- Cartesian Forces: Max 0.007759464 RMS 0.002196163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009216087 RMS 0.001464712 Search for a saddle point. Step number 32 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 18 25 26 27 28 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10491 0.00092 0.00220 0.00722 0.01057 Eigenvalues --- 0.01195 0.01498 0.01868 0.02155 0.02487 Eigenvalues --- 0.02648 0.02870 0.02931 0.03349 0.03570 Eigenvalues --- 0.04258 0.04832 0.04968 0.05216 0.05792 Eigenvalues --- 0.05902 0.06031 0.06267 0.08265 0.08795 Eigenvalues --- 0.09613 0.09904 0.10359 0.12307 0.13549 Eigenvalues --- 0.13664 0.14543 0.15266 0.15478 0.17850 Eigenvalues --- 0.18913 0.21470 0.23456 0.27555 0.28817 Eigenvalues --- 0.33201 0.33617 0.37837 0.38454 0.39345 Eigenvalues --- 0.39735 0.39847 0.40149 0.40840 0.41135 Eigenvalues --- 0.41821 0.42205 0.43471 0.46055 0.51410 Eigenvalues --- 0.67208 0.79410 0.83109 0.96690 0.98731 Eigenvalues --- 1.17230 1.46192 1.46889 Eigenvectors required to have negative eigenvalues: D32 D42 D33 D6 D28 1 0.23352 0.23078 -0.21821 0.19714 0.19327 D10 R19 R1 D35 D40 1 -0.19260 -0.19235 -0.18905 -0.18481 -0.18464 RFO step: Lambda0=5.988219362D-06 Lambda=-1.54204381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03732847 RMS(Int)= 0.00172375 Iteration 2 RMS(Cart)= 0.00223533 RMS(Int)= 0.00026079 Iteration 3 RMS(Cart)= 0.00000615 RMS(Int)= 0.00026078 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62324 0.00922 0.00000 0.01628 0.01631 2.63955 R2 2.63314 0.00245 0.00000 -0.00035 -0.00036 2.63278 R3 2.07973 0.00039 0.00000 0.00013 0.00013 2.07985 R4 2.63765 0.00166 0.00000 -0.00448 -0.00445 2.63321 R5 2.07967 0.00042 0.00000 0.00017 0.00017 2.07984 R6 2.08289 0.00038 0.00000 0.00035 0.00035 2.08324 R7 2.81570 0.00237 0.00000 0.00057 0.00057 2.81627 R8 2.08293 0.00005 0.00000 0.00013 0.00013 2.08306 R9 2.81159 0.00262 0.00000 0.00408 0.00405 2.81564 R10 2.80826 0.00093 0.00000 0.00513 0.00519 2.81345 R11 2.65138 0.00747 0.00000 0.01274 0.01264 2.66401 R12 2.30559 0.00334 0.00000 0.00092 0.00092 2.30651 R13 2.66298 0.00199 0.00000 -0.00175 -0.00128 2.66170 R14 2.06312 -0.00043 0.00000 0.00140 0.00169 2.06482 R15 2.82433 -0.00090 0.00000 -0.00975 -0.00973 2.81460 R16 2.06268 0.00084 0.00000 0.00327 0.00336 2.06604 R17 2.65221 0.00410 0.00000 0.01217 0.01205 2.66425 R18 2.30616 0.00064 0.00000 0.00027 0.00027 2.30643 R19 4.19035 -0.00036 0.00000 0.02950 0.02961 4.21995 R20 4.45454 -0.00129 0.00000 -0.21226 -0.21243 4.24211 R21 2.12127 0.00016 0.00000 -0.00036 -0.00054 2.12073 R22 2.12976 0.00017 0.00000 -0.00136 -0.00136 2.12840 R23 2.87207 0.00307 0.00000 0.00592 0.00557 2.87764 R24 2.11746 0.00103 0.00000 0.00326 0.00323 2.12069 R25 2.13040 0.00010 0.00000 -0.00219 -0.00219 2.12821 A1 2.06054 -0.00007 0.00000 0.00246 0.00235 2.06289 A2 2.10043 0.00045 0.00000 -0.00038 -0.00035 2.10008 A3 2.10848 -0.00033 0.00000 -0.00098 -0.00094 2.10755 A4 2.06314 -0.00069 0.00000 -0.00012 -0.00020 2.06294 A5 2.09905 0.00103 0.00000 0.00104 0.00105 2.10010 A6 2.10840 -0.00035 0.00000 -0.00135 -0.00131 2.10709 A7 2.09377 0.00033 0.00000 -0.00057 -0.00052 2.09325 A8 2.08912 -0.00087 0.00000 0.00488 0.00486 2.09398 A9 2.03102 0.00019 0.00000 -0.00254 -0.00260 2.02842 A10 2.09858 0.00023 0.00000 -0.00334 -0.00336 2.09523 A11 2.09106 -0.00074 0.00000 0.00051 0.00040 2.09146 A12 2.03557 0.00020 0.00000 -0.00454 -0.00465 2.03091 A13 1.90601 -0.00186 0.00000 -0.00429 -0.00435 1.90166 A14 2.35894 -0.00108 0.00000 -0.00668 -0.00665 2.35229 A15 2.01818 0.00294 0.00000 0.01098 0.01101 2.02919 A16 1.86730 0.00133 0.00000 0.00258 0.00220 1.86950 A17 2.12405 -0.00118 0.00000 -0.01760 -0.01803 2.10602 A18 2.19536 -0.00036 0.00000 0.00353 0.00407 2.19943 A19 1.86127 0.00107 0.00000 0.00517 0.00508 1.86634 A20 2.22158 -0.00094 0.00000 -0.01859 -0.01798 2.20360 A21 2.09039 -0.00044 0.00000 0.01135 0.01087 2.10126 A22 1.90258 0.00005 0.00000 0.00057 0.00047 1.90304 A23 2.34526 0.00036 0.00000 0.00673 0.00678 2.35204 A24 2.03529 -0.00042 0.00000 -0.00728 -0.00722 2.02806 A25 1.88616 -0.00057 0.00000 -0.00163 -0.00197 1.88418 A26 1.87642 -0.00077 0.00000 -0.03971 -0.03967 1.83674 A27 1.77533 -0.00039 0.00000 0.03294 0.03291 1.80824 A28 1.91140 0.00132 0.00000 0.00922 0.00940 1.92080 A29 1.87223 -0.00018 0.00000 0.00339 0.00318 1.87541 A30 1.97970 0.00010 0.00000 0.00142 0.00155 1.98125 A31 1.85843 -0.00053 0.00000 -0.00183 -0.00151 1.85692 A32 1.94440 -0.00136 0.00000 -0.02122 -0.02190 1.92250 A33 1.89217 0.00065 0.00000 0.00978 0.00995 1.90213 A34 1.72796 0.00184 0.00000 0.01099 0.01007 1.73803 A35 1.97935 0.00158 0.00000 0.00306 0.00290 1.98224 A36 1.93954 0.00053 0.00000 -0.01795 -0.01748 1.92207 A37 1.86176 -0.00094 0.00000 0.01336 0.01318 1.87493 A38 1.92422 -0.00157 0.00000 -0.00421 -0.00492 1.91929 A39 1.89784 0.00020 0.00000 0.00476 0.00501 1.90286 A40 1.85540 0.00012 0.00000 0.00213 0.00228 1.85768 A41 1.69088 0.00200 0.00000 0.05433 0.05444 1.74532 D1 0.00828 0.00032 0.00000 -0.00107 -0.00110 0.00718 D2 2.98138 0.00017 0.00000 -0.00412 -0.00425 2.97712 D3 -2.95743 0.00005 0.00000 -0.00796 -0.00786 -2.96529 D4 0.01567 -0.00010 0.00000 -0.01100 -0.01101 0.00466 D5 -2.91395 -0.00059 0.00000 -0.03368 -0.03350 -2.94745 D6 0.59882 0.00031 0.00000 -0.01003 -0.00986 0.58897 D7 0.05091 -0.00024 0.00000 -0.02670 -0.02665 0.02426 D8 -2.71950 0.00066 0.00000 -0.00304 -0.00301 -2.72251 D9 2.94392 0.00058 0.00000 0.00904 0.00887 2.95279 D10 -0.60292 -0.00035 0.00000 0.01338 0.01318 -0.58973 D11 -0.02824 0.00059 0.00000 0.01186 0.01180 -0.01644 D12 2.70811 -0.00034 0.00000 0.01620 0.01611 2.72422 D13 0.56481 0.00057 0.00000 -0.01455 -0.01435 0.55045 D14 2.74408 0.00012 0.00000 -0.03211 -0.03239 2.71168 D15 -1.52389 0.00001 0.00000 -0.03120 -0.03134 -1.55523 D16 -2.96789 -0.00029 0.00000 -0.00999 -0.00980 -2.97770 D17 -0.78862 -0.00074 0.00000 -0.02756 -0.02784 -0.81647 D18 1.22659 -0.00085 0.00000 -0.02665 -0.02679 1.19980 D19 -2.76807 -0.00009 0.00000 0.02680 0.02728 -2.74079 D20 1.50494 -0.00004 0.00000 0.02243 0.02248 1.52742 D21 -0.58396 -0.00078 0.00000 0.00709 0.00690 -0.57706 D22 0.73167 0.00077 0.00000 0.04942 0.04986 0.78153 D23 -1.27851 0.00082 0.00000 0.04506 0.04507 -1.23344 D24 2.91578 0.00008 0.00000 0.02972 0.02949 2.94527 D25 -0.04045 0.00031 0.00000 0.03223 0.03228 -0.00817 D26 -2.74809 0.00075 0.00000 0.05461 0.05413 -2.69396 D27 3.08896 0.00011 0.00000 0.03303 0.03324 3.12221 D28 0.38133 0.00055 0.00000 0.05540 0.05509 0.43642 D29 0.05280 -0.00054 0.00000 -0.04323 -0.04322 0.00958 D30 -3.07927 -0.00035 0.00000 -0.04374 -0.04386 -3.12313 D31 0.01228 0.00004 0.00000 -0.00878 -0.00879 0.00348 D32 -2.63224 0.00070 0.00000 -0.00926 -0.00916 -2.64140 D33 2.69717 -0.00066 0.00000 -0.03910 -0.03925 2.65792 D34 0.05265 0.00000 0.00000 -0.03957 -0.03962 0.01304 D35 -2.32592 -0.00011 0.00000 -0.07428 -0.07418 -2.40009 D36 1.33431 0.00005 0.00000 -0.04572 -0.04582 1.28850 D37 0.01957 -0.00029 0.00000 -0.01714 -0.01728 0.00229 D38 -3.10909 0.00021 0.00000 -0.01993 -0.02001 -3.12911 D39 2.70882 -0.00110 0.00000 -0.02675 -0.02665 2.68216 D40 -0.41985 -0.00060 0.00000 -0.02954 -0.02939 -0.44923 D41 -1.19433 -0.00077 0.00000 -0.04228 -0.04199 -1.23632 D42 2.50156 -0.00038 0.00000 -0.03976 -0.03945 2.46211 D43 -0.04498 0.00050 0.00000 0.03741 0.03756 -0.00742 D44 3.08628 0.00011 0.00000 0.03975 0.03983 3.12611 D45 0.22725 0.00119 0.00000 0.08206 0.08103 0.30828 D46 -0.44091 -0.00050 0.00000 0.05412 0.05465 -0.38626 D47 0.66806 -0.00020 0.00000 -0.05123 -0.05109 0.61697 D48 2.68703 -0.00004 0.00000 -0.04365 -0.04345 2.64358 D49 -1.53631 -0.00032 0.00000 -0.04451 -0.04416 -1.58047 D50 0.01299 0.00034 0.00000 0.00570 0.00569 0.01868 D51 -2.17451 -0.00033 0.00000 0.03055 0.03045 -2.14406 D52 2.08098 0.00028 0.00000 0.02758 0.02759 2.10856 D53 2.17928 0.00110 0.00000 0.00233 0.00221 2.18149 D54 -0.00822 0.00043 0.00000 0.02718 0.02698 0.01875 D55 -2.03592 0.00104 0.00000 0.02421 0.02411 -2.01181 D56 -2.06449 0.00007 0.00000 -0.00608 -0.00616 -2.07065 D57 2.03119 -0.00060 0.00000 0.01877 0.01861 2.04980 D58 0.00349 0.00001 0.00000 0.01580 0.01574 0.01923 D59 -0.53381 -0.00197 0.00000 -0.03295 -0.03348 -0.56729 D60 1.67615 -0.00069 0.00000 -0.04554 -0.04611 1.63004 D61 -2.55296 -0.00120 0.00000 -0.04087 -0.04145 -2.59441 Item Value Threshold Converged? Maximum Force 0.009216 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.120772 0.001800 NO RMS Displacement 0.037842 0.001200 NO Predicted change in Energy=-8.634114D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384582 0.972428 0.683009 2 6 0 -1.373337 0.978818 -0.713722 3 6 0 -0.181226 1.297266 -1.361113 4 6 0 -0.205522 1.293320 1.352244 5 1 0 -2.250123 0.568617 1.229928 6 1 0 -2.231771 0.584115 -1.278195 7 1 0 -0.086370 1.139598 -2.448049 8 1 0 -0.123152 1.122429 2.438103 9 6 0 0.022111 -1.505183 1.153586 10 6 0 0.938711 -0.424042 0.698018 11 6 0 0.926158 -0.436070 -0.710384 12 6 0 -0.003261 -1.522935 -1.126665 13 8 0 -0.533325 -2.140725 0.024456 14 1 0 1.765113 -0.090774 1.330383 15 1 0 1.743255 -0.125313 -1.366958 16 8 0 -0.374774 -1.972327 -2.198889 17 8 0 -0.322054 -1.938892 2.241334 18 6 0 0.729731 2.294888 0.767277 19 1 0 1.764798 2.136635 1.171028 20 1 0 0.401636 3.311785 1.123405 21 6 0 0.753694 2.287181 -0.755299 22 1 0 1.798881 2.105327 -1.121204 23 1 0 0.456824 3.306032 -1.132311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396791 0.000000 3 C 2.394163 1.393432 0.000000 4 C 1.393208 2.393934 2.713468 0.000000 5 H 1.100611 2.171357 3.394813 2.172682 0.000000 6 H 2.171367 1.100604 2.172601 3.395270 2.508237 7 H 3.393644 2.165646 1.102401 3.805266 4.305271 8 H 2.166579 3.393758 3.803680 1.102307 2.508068 9 C 2.887695 3.406520 3.770779 2.814765 3.077259 10 C 2.710728 3.050671 2.908123 2.164859 3.381858 11 C 3.043834 2.699925 2.157359 2.919918 3.855252 12 C 3.377840 2.882082 2.835519 3.757285 3.869950 13 O 3.293941 3.313921 3.723379 3.696368 3.426528 14 H 3.386749 3.895159 3.599866 2.408235 4.070259 15 H 3.897533 3.370307 2.393197 3.633774 4.813774 16 O 4.242243 3.451392 3.380764 4.827384 4.661557 17 O 3.468880 4.283758 4.844602 3.354290 3.320843 18 C 2.495260 2.889341 2.520939 1.489974 3.474706 19 H 3.392954 3.839364 3.302013 2.150856 4.310654 20 H 2.976091 3.459524 3.251284 2.120191 3.816823 21 C 2.893014 2.497559 1.490308 2.519839 3.989674 22 H 3.830546 3.390875 2.152055 3.285564 4.927852 23 H 3.483083 2.990089 2.120047 3.265382 4.516765 6 7 8 9 10 6 H 0.000000 7 H 2.505966 0.000000 8 H 4.306614 4.886321 0.000000 9 C 3.919019 4.469721 2.928385 0.000000 10 C 3.869594 3.659713 2.558715 1.488813 0.000000 11 C 3.366854 2.554882 3.666462 2.331241 1.408510 12 C 3.070648 2.973558 4.440709 2.280461 2.329023 13 O 3.465021 4.132017 4.079474 1.409736 2.359571 14 H 4.820294 4.383874 2.502889 2.251636 1.092653 15 H 4.038812 2.473113 4.418012 3.349555 2.236215 16 O 3.291127 3.135178 5.580549 3.408053 3.537584 17 O 4.732828 5.614531 3.074081 1.220553 2.503223 18 C 3.985121 3.512696 2.212177 3.884649 2.727828 19 H 4.937770 4.185526 2.489668 4.037339 2.731890 20 H 4.488062 4.208543 2.607127 4.831990 3.798131 21 C 3.476615 2.210895 3.510459 4.308257 3.081735 22 H 4.311019 2.499464 4.162807 4.622484 3.232207 23 H 3.828662 2.592231 4.225204 5.344351 4.182794 11 12 13 14 15 11 C 0.000000 12 C 1.489424 0.000000 13 O 2.361340 1.409862 0.000000 14 H 2.233339 3.348927 3.345229 0.000000 15 H 1.093301 2.249757 3.343760 2.697651 0.000000 16 O 2.503629 1.220508 2.235343 4.535980 2.930805 17 O 3.539653 3.408528 2.236050 2.932855 4.535895 18 C 3.111301 4.324357 4.671375 2.660918 3.382242 19 H 3.295731 4.668820 4.989169 2.233103 3.399743 20 H 4.205273 5.348016 5.640186 3.671419 4.451460 21 C 2.729077 3.902291 4.676621 3.320799 2.678337 22 H 2.718293 4.051176 4.978019 3.291546 2.244826 23 H 3.794947 4.850838 5.655586 4.394857 3.672069 16 17 18 19 20 16 O 0.000000 17 O 4.440661 0.000000 18 C 5.312927 4.604779 0.000000 19 H 5.728672 4.702173 1.122240 0.000000 20 H 6.289856 5.416927 1.126301 1.800403 0.000000 21 C 4.636896 5.291194 1.522784 2.180764 2.168706 22 H 4.744833 5.671043 2.178388 2.292699 2.906218 23 H 5.448873 6.284692 2.169176 2.895454 2.256398 21 22 23 21 C 0.000000 22 H 1.122218 0.000000 23 H 1.126200 1.800815 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.832875 -0.669364 1.446187 2 6 0 0.846941 0.727164 1.423062 3 6 0 1.309946 1.361985 0.272287 4 6 0 1.290732 -1.350984 0.320669 5 1 0 0.325022 -1.206562 2.261569 6 1 0 0.354051 1.301200 2.222355 7 1 0 1.169840 2.448493 0.149176 8 1 0 1.126091 -2.436993 0.228165 9 6 0 -1.458876 -1.144945 -0.245109 10 6 0 -0.272906 -0.701902 -1.028532 11 6 0 -0.279944 0.706589 -1.030365 12 6 0 -1.469171 1.135492 -0.242859 13 8 0 -2.151682 -0.008366 0.219180 14 1 0 0.154822 -1.343309 -1.802830 15 1 0 0.130188 1.354220 -1.809899 16 8 0 -1.955243 2.212765 0.061864 17 8 0 -1.935920 -2.227847 0.054057 18 6 0 2.400554 -0.778455 -0.492061 19 1 0 2.366600 -1.191582 -1.534939 20 1 0 3.368762 -1.134895 -0.040312 21 6 0 2.402735 0.743838 -0.530661 22 1 0 2.350081 1.100311 -1.593454 23 1 0 3.379993 1.120194 -0.116356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2576993 0.8601872 0.6520431 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 468.7721359088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.006369 -0.002248 0.003038 Ang= -0.85 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) = -0.514772557211E-01 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114737 0.000109448 0.000289054 2 6 -0.000099286 -0.000139551 -0.000071835 3 6 -0.000083528 -0.000280504 -0.000310590 4 6 0.000314917 -0.000590790 0.000006606 5 1 -0.000024710 0.000055213 0.000045049 6 1 -0.000022844 0.000029335 -0.000058736 7 1 -0.000072364 0.000095521 -0.000067201 8 1 -0.000144081 0.000176786 0.000047971 9 6 0.000272581 -0.000327884 -0.000953321 10 6 -0.000250894 0.000201779 0.000351939 11 6 -0.000104681 0.000208153 -0.000193802 12 6 -0.000340116 -0.000536728 0.000644416 13 8 0.000455393 0.000623804 -0.000149415 14 1 -0.000052007 0.000029569 0.000212846 15 1 0.000036730 -0.000053866 0.000284927 16 8 0.000008431 -0.000039766 0.000035431 17 8 -0.000127866 -0.000008390 -0.000082838 18 6 -0.000059937 0.000388649 0.000218325 19 1 0.000163451 -0.000033645 -0.000291227 20 1 0.000010024 -0.000015879 0.000111700 21 6 0.000095262 0.000241342 0.000001458 22 1 0.000084674 -0.000143105 -0.000050758 23 1 0.000055586 0.000010509 -0.000019999 ------------------------------------------------------------------- Cartesian Forces: Max 0.000953321 RMS 0.000249480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000903545 RMS 0.000154011 Search for a saddle point. Step number 33 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 15 16 17 18 21 22 24 25 26 27 28 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10772 0.00123 0.00440 0.00683 0.00914 Eigenvalues --- 0.01185 0.01484 0.01832 0.02129 0.02491 Eigenvalues --- 0.02635 0.02846 0.02935 0.03349 0.03569 Eigenvalues --- 0.04264 0.04830 0.04960 0.05221 0.05796 Eigenvalues --- 0.05910 0.06034 0.06264 0.08281 0.08847 Eigenvalues --- 0.09619 0.09912 0.10370 0.12339 0.13589 Eigenvalues --- 0.13654 0.14537 0.15266 0.15528 0.17864 Eigenvalues --- 0.18946 0.21563 0.23476 0.27779 0.28880 Eigenvalues --- 0.33185 0.33952 0.37820 0.38518 0.39376 Eigenvalues --- 0.39782 0.39848 0.40175 0.40841 0.41137 Eigenvalues --- 0.41844 0.42256 0.43495 0.46182 0.51514 Eigenvalues --- 0.67339 0.79442 0.83179 0.96705 0.98788 Eigenvalues --- 1.17222 1.46207 1.46906 Eigenvectors required to have negative eigenvalues: D32 D42 D33 D6 D35 1 -0.23425 -0.22316 0.22211 -0.19987 0.19725 R1 D10 D28 D40 D21 1 0.19427 0.19328 -0.19066 0.19004 0.18758 RFO step: Lambda0=6.788278742D-07 Lambda=-6.44930404D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02213568 RMS(Int)= 0.00030817 Iteration 2 RMS(Cart)= 0.00061501 RMS(Int)= 0.00006091 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00006091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63955 0.00032 0.00000 0.00015 0.00015 2.63971 R2 2.63278 0.00008 0.00000 -0.00017 -0.00017 2.63262 R3 2.07985 0.00002 0.00000 0.00005 0.00005 2.07990 R4 2.63321 0.00021 0.00000 -0.00067 -0.00067 2.63254 R5 2.07984 0.00004 0.00000 0.00008 0.00008 2.07992 R6 2.08324 0.00005 0.00000 -0.00005 -0.00005 2.08318 R7 2.81627 0.00043 0.00000 0.00024 0.00024 2.81651 R8 2.08306 0.00001 0.00000 0.00008 0.00008 2.08314 R9 2.81564 0.00020 0.00000 0.00149 0.00149 2.81713 R10 2.81345 -0.00020 0.00000 0.00076 0.00076 2.81421 R11 2.66401 -0.00059 0.00000 -0.00212 -0.00211 2.66191 R12 2.30651 -0.00003 0.00000 -0.00003 -0.00003 2.30648 R13 2.66170 -0.00002 0.00000 -0.00012 -0.00007 2.66162 R14 2.06482 0.00014 0.00000 0.00051 0.00054 2.06535 R15 2.81460 0.00011 0.00000 0.00000 0.00000 2.81460 R16 2.06604 -0.00021 0.00000 -0.00093 -0.00089 2.06515 R17 2.66425 -0.00090 0.00000 -0.00246 -0.00245 2.66180 R18 2.30643 -0.00002 0.00000 0.00014 0.00014 2.30656 R19 4.21995 -0.00001 0.00000 0.00039 0.00039 4.22034 R20 4.24211 -0.00008 0.00000 -0.02829 -0.02830 4.21381 R21 2.12073 -0.00006 0.00000 0.00047 0.00046 2.12119 R22 2.12840 0.00002 0.00000 -0.00041 -0.00041 2.12799 R23 2.87764 0.00022 0.00000 0.00045 0.00039 2.87803 R24 2.12069 0.00015 0.00000 0.00026 0.00023 2.12091 R25 2.12821 0.00000 0.00000 -0.00024 -0.00024 2.12797 A1 2.06289 0.00003 0.00000 0.00051 0.00048 2.06336 A2 2.10008 0.00002 0.00000 -0.00006 -0.00005 2.10003 A3 2.10755 -0.00005 0.00000 -0.00048 -0.00046 2.10708 A4 2.06294 0.00002 0.00000 0.00051 0.00047 2.06341 A5 2.10010 0.00004 0.00000 -0.00003 -0.00002 2.10008 A6 2.10709 -0.00005 0.00000 0.00002 0.00003 2.10712 A7 2.09325 0.00005 0.00000 0.00070 0.00072 2.09397 A8 2.09398 -0.00011 0.00000 -0.00081 -0.00083 2.09315 A9 2.02842 0.00004 0.00000 0.00067 0.00067 2.02909 A10 2.09523 -0.00002 0.00000 -0.00141 -0.00139 2.09384 A11 2.09146 -0.00005 0.00000 0.00189 0.00186 2.09332 A12 2.03091 0.00000 0.00000 -0.00187 -0.00187 2.02904 A13 1.90166 0.00027 0.00000 0.00145 0.00145 1.90311 A14 2.35229 0.00000 0.00000 -0.00015 -0.00015 2.35214 A15 2.02919 -0.00027 0.00000 -0.00129 -0.00129 2.02790 A16 1.86950 -0.00037 0.00000 -0.00250 -0.00251 1.86699 A17 2.10602 0.00026 0.00000 -0.00229 -0.00227 2.10375 A18 2.19943 0.00003 0.00000 0.00251 0.00250 2.20194 A19 1.86634 0.00000 0.00000 0.00125 0.00125 1.86760 A20 2.20360 -0.00002 0.00000 -0.00195 -0.00192 2.20169 A21 2.10126 -0.00001 0.00000 0.00162 0.00160 2.10286 A22 1.90304 -0.00001 0.00000 -0.00045 -0.00046 1.90259 A23 2.35204 0.00005 0.00000 -0.00034 -0.00033 2.35171 A24 2.02806 -0.00004 0.00000 0.00079 0.00080 2.02886 A25 1.88418 0.00011 0.00000 0.00028 0.00029 1.88447 A26 1.83674 0.00019 0.00000 -0.01153 -0.01178 1.82496 A27 1.80824 0.00003 0.00000 0.01827 0.01817 1.82641 A28 1.92080 -0.00006 0.00000 -0.00028 -0.00024 1.92056 A29 1.87541 -0.00004 0.00000 0.00017 0.00015 1.87556 A30 1.98125 0.00004 0.00000 0.00097 0.00090 1.98215 A31 1.85692 -0.00002 0.00000 0.00086 0.00089 1.85781 A32 1.92250 0.00001 0.00000 -0.00328 -0.00334 1.91916 A33 1.90213 0.00007 0.00000 0.00168 0.00177 1.90390 A34 1.73803 -0.00005 0.00000 0.00593 0.00572 1.74375 A35 1.98224 0.00000 0.00000 -0.00041 -0.00048 1.98176 A36 1.92207 0.00013 0.00000 -0.00137 -0.00130 1.92077 A37 1.87493 -0.00002 0.00000 0.00083 0.00081 1.87574 A38 1.91929 -0.00012 0.00000 -0.00072 -0.00081 1.91849 A39 1.90286 0.00002 0.00000 0.00117 0.00127 1.90412 A40 1.85768 0.00000 0.00000 0.00064 0.00066 1.85834 A41 1.74532 0.00022 0.00000 0.00049 0.00036 1.74568 D1 0.00718 -0.00002 0.00000 -0.00747 -0.00747 -0.00029 D2 2.97712 0.00002 0.00000 -0.00426 -0.00428 2.97285 D3 -2.96529 -0.00004 0.00000 -0.00722 -0.00720 -2.97249 D4 0.00466 0.00000 0.00000 -0.00401 -0.00401 0.00065 D5 -2.94745 -0.00008 0.00000 -0.00664 -0.00661 -2.95407 D6 0.58897 0.00010 0.00000 -0.00223 -0.00220 0.58676 D7 0.02426 -0.00005 0.00000 -0.00685 -0.00684 0.01742 D8 -2.72251 0.00013 0.00000 -0.00244 -0.00243 -2.72494 D9 2.95279 0.00004 0.00000 0.00030 0.00027 2.95306 D10 -0.58973 0.00000 0.00000 0.00204 0.00200 -0.58773 D11 -0.01644 -0.00001 0.00000 -0.00292 -0.00293 -0.01937 D12 2.72422 -0.00005 0.00000 -0.00118 -0.00119 2.72303 D13 0.55045 -0.00002 0.00000 0.01293 0.01297 0.56342 D14 2.71168 -0.00008 0.00000 0.01063 0.01056 2.72224 D15 -1.55523 -0.00003 0.00000 0.01114 0.01112 -1.54412 D16 -2.97770 -0.00005 0.00000 0.01463 0.01467 -2.96303 D17 -0.81647 -0.00011 0.00000 0.01233 0.01226 -0.80421 D18 1.19980 -0.00006 0.00000 0.01283 0.01282 1.21262 D19 -2.74079 -0.00011 0.00000 0.02102 0.02109 -2.71970 D20 1.52742 -0.00003 0.00000 0.02005 0.02007 1.54749 D21 -0.57706 -0.00011 0.00000 0.01721 0.01718 -0.55988 D22 0.78153 0.00008 0.00000 0.02521 0.02528 0.80681 D23 -1.23344 0.00015 0.00000 0.02424 0.02426 -1.20919 D24 2.94527 0.00007 0.00000 0.02140 0.02136 2.96663 D25 -0.00817 -0.00005 0.00000 0.00472 0.00472 -0.00346 D26 -2.69396 0.00012 0.00000 0.00843 0.00837 -2.68559 D27 3.12221 0.00000 0.00000 0.00625 0.00626 3.12847 D28 0.43642 0.00017 0.00000 0.00995 0.00992 0.44633 D29 0.00958 0.00007 0.00000 -0.00290 -0.00292 0.00667 D30 -3.12313 0.00003 0.00000 -0.00412 -0.00414 -3.12728 D31 0.00348 0.00002 0.00000 -0.00448 -0.00447 -0.00099 D32 -2.64140 0.00008 0.00000 -0.00702 -0.00703 -2.64843 D33 2.65792 -0.00010 0.00000 -0.01017 -0.01012 2.64780 D34 0.01304 -0.00003 0.00000 -0.01271 -0.01268 0.00036 D35 -2.40009 -0.00046 0.00000 -0.04162 -0.04167 -2.44176 D36 1.28850 -0.00016 0.00000 -0.03544 -0.03553 1.25297 D37 0.00229 0.00002 0.00000 0.00285 0.00283 0.00512 D38 -3.12911 0.00003 0.00000 0.00209 0.00208 -3.12703 D39 2.68216 -0.00005 0.00000 0.00400 0.00403 2.68619 D40 -0.44923 -0.00003 0.00000 0.00324 0.00327 -0.44596 D41 -1.23632 -0.00001 0.00000 -0.02673 -0.02656 -1.26288 D42 2.46211 0.00006 0.00000 -0.02930 -0.02916 2.43295 D43 -0.00742 -0.00005 0.00000 0.00012 0.00013 -0.00728 D44 3.12611 -0.00006 0.00000 0.00071 0.00073 3.12683 D45 0.30828 0.00045 0.00000 0.04966 0.04964 0.35792 D46 -0.38626 0.00026 0.00000 0.04075 0.04082 -0.34543 D47 0.61697 0.00005 0.00000 -0.03010 -0.02999 0.58698 D48 2.64358 -0.00004 0.00000 -0.02956 -0.02944 2.61415 D49 -1.58047 0.00003 0.00000 -0.02880 -0.02859 -1.60906 D50 0.01868 0.00005 0.00000 -0.02093 -0.02093 -0.00225 D51 -2.14406 -0.00002 0.00000 -0.01828 -0.01825 -2.16231 D52 2.10856 0.00004 0.00000 -0.01932 -0.01933 2.08924 D53 2.18149 0.00001 0.00000 -0.02311 -0.02315 2.15834 D54 0.01875 -0.00006 0.00000 -0.02046 -0.02048 -0.00172 D55 -2.01181 0.00000 0.00000 -0.02150 -0.02155 -2.03336 D56 -2.07065 0.00003 0.00000 -0.02295 -0.02294 -2.09359 D57 2.04980 -0.00004 0.00000 -0.02030 -0.02027 2.02953 D58 0.01923 0.00002 0.00000 -0.02134 -0.02134 -0.00211 D59 -0.56729 -0.00003 0.00000 -0.02459 -0.02472 -0.59200 D60 1.63004 -0.00002 0.00000 -0.02661 -0.02683 1.60321 D61 -2.59441 -0.00006 0.00000 -0.02523 -0.02538 -2.61979 Item Value Threshold Converged? Maximum Force 0.000904 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.084082 0.001800 NO RMS Displacement 0.022138 0.001200 NO Predicted change in Energy=-3.266477D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.381898 0.980507 0.695069 2 6 0 -1.378441 0.974341 -0.701785 3 6 0 -0.191820 1.291441 -1.359088 4 6 0 -0.198379 1.303098 1.355373 5 1 0 -2.245712 0.584433 1.250367 6 1 0 -2.239744 0.573930 -1.257888 7 1 0 -0.102230 1.124732 -2.445093 8 1 0 -0.114631 1.146816 2.443368 9 6 0 0.004156 -1.515488 1.142476 10 6 0 0.925880 -0.428116 0.711417 11 6 0 0.934651 -0.430852 -0.697024 12 6 0 0.019462 -1.520769 -1.136212 13 8 0 -0.526613 -2.147461 0.000940 14 1 0 1.742374 -0.102284 1.360790 15 1 0 1.759360 -0.107789 -1.337148 16 8 0 -0.330280 -1.965404 -2.217783 17 8 0 -0.361137 -1.955601 2.220700 18 6 0 0.740914 2.294237 0.757263 19 1 0 1.780658 2.120020 1.142690 20 1 0 0.432703 3.314282 1.121374 21 6 0 0.743313 2.288851 -0.765714 22 1 0 1.784682 2.113699 -1.145869 23 1 0 0.434145 3.305554 -1.138240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396872 0.000000 3 C 2.394270 1.393079 0.000000 4 C 1.393120 2.394270 2.714494 0.000000 5 H 1.100638 2.171425 3.395230 2.172343 0.000000 6 H 2.171462 1.100646 2.172339 3.395289 2.508285 7 H 3.393961 2.165745 1.102372 3.805864 4.306142 8 H 2.165681 3.393959 3.805989 1.102348 2.506198 9 C 2.889863 3.392952 3.764981 2.833861 3.079482 10 C 2.703761 3.045312 2.914296 2.162345 3.372642 11 C 3.048976 2.706471 2.161841 2.915934 3.864950 12 C 3.402026 2.892824 2.828929 3.772224 3.906232 13 O 3.316249 3.311356 3.713194 3.721368 3.461157 14 H 3.372936 3.892663 3.616810 2.396174 4.048284 15 H 3.896383 3.379422 2.401131 3.615663 4.818196 16 O 4.274224 3.469724 3.370989 4.844372 4.711540 17 O 3.462691 4.261501 4.835994 3.375559 3.308313 18 C 2.497216 2.891818 2.520820 1.490760 3.476566 19 H 3.391255 3.833350 3.291824 2.151554 4.310600 20 H 2.986807 3.475554 3.261074 2.120821 3.826567 21 C 2.891742 2.496771 1.490433 2.521409 3.987968 22 H 3.834111 3.391267 2.151309 3.293299 4.932005 23 H 3.473453 2.985048 2.120673 3.260065 4.504617 6 7 8 9 10 6 H 0.000000 7 H 2.506352 0.000000 8 H 4.306228 4.888527 0.000000 9 C 3.893906 4.455640 2.965517 0.000000 10 C 3.860497 3.664956 2.561783 1.489216 0.000000 11 C 3.376527 2.559435 3.667709 2.329381 1.408471 12 C 3.083274 2.954091 4.466250 2.278746 2.330069 13 O 3.453322 4.107362 4.121583 1.408620 2.360225 14 H 4.813731 4.403734 2.486101 2.250824 1.092938 15 H 4.057568 2.492422 4.402066 3.348268 2.234708 16 O 3.318985 3.106866 5.608810 3.406701 3.538560 17 O 4.693428 5.596884 3.120150 1.220535 2.503510 18 C 3.988058 3.511939 2.211670 3.899385 2.729014 19 H 4.931206 4.172295 2.496199 4.046341 2.722065 20 H 4.506926 4.219001 2.597143 4.848790 3.796950 21 C 3.475890 2.211431 3.512624 4.319784 3.097927 22 H 4.310387 2.495290 4.174312 4.645190 3.263108 23 H 3.824364 2.598374 4.217727 5.350607 4.195632 11 12 13 14 15 11 C 0.000000 12 C 1.489422 0.000000 13 O 2.359914 1.408565 0.000000 14 H 2.234943 3.348962 3.343687 0.000000 15 H 1.092829 2.250363 3.343115 2.697997 0.000000 16 O 2.503519 1.220580 2.234821 4.535779 2.931356 17 O 3.537943 3.406288 2.234173 2.932404 4.535329 18 C 3.094930 4.319723 4.680526 2.666548 3.345672 19 H 3.256873 4.642257 4.983822 2.233309 3.333644 20 H 4.193393 5.352119 5.657410 3.666807 4.417569 21 C 2.727290 3.895437 4.677748 3.352263 2.665102 22 H 2.720065 4.040477 4.981440 3.345999 2.229852 23 H 3.795511 4.844105 5.652978 4.423796 3.666970 16 17 18 19 20 16 O 0.000000 17 O 4.438601 0.000000 18 C 5.304987 4.627882 0.000000 19 H 5.695570 4.728645 1.122485 0.000000 20 H 6.293424 5.441540 1.126083 1.801026 0.000000 21 C 4.621665 5.306020 1.522989 2.178668 2.170044 22 H 4.718171 5.700661 2.178063 2.288571 2.899937 23 H 5.434404 6.292432 2.170208 2.901935 2.259632 21 22 23 21 C 0.000000 22 H 1.122339 0.000000 23 H 1.126075 1.801257 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847605 -0.705542 1.432520 2 6 0 0.842385 0.691307 1.438629 3 6 0 1.298718 1.356821 0.303058 4 6 0 1.308558 -1.357628 0.290990 5 1 0 0.351324 -1.266613 2.238936 6 1 0 0.342486 1.241631 2.250212 7 1 0 1.144240 2.443651 0.202252 8 1 0 1.162975 -2.444795 0.181234 9 6 0 -1.465800 -1.139816 -0.244045 10 6 0 -0.276286 -0.703406 -1.026584 11 6 0 -0.277464 0.705064 -1.025257 12 6 0 -1.468422 1.138928 -0.243108 13 8 0 -2.156062 -0.001392 0.216107 14 1 0 0.144198 -1.347231 -1.803242 15 1 0 0.141700 1.350765 -1.800915 16 8 0 -1.951149 2.218474 0.059167 17 8 0 -1.946647 -2.220125 0.058321 18 6 0 2.404674 -0.753926 -0.519218 19 1 0 2.355333 -1.131579 -1.575114 20 1 0 3.380648 -1.121515 -0.094464 21 6 0 2.400146 0.769034 -0.511038 22 1 0 2.350339 1.156955 -1.563028 23 1 0 3.372947 1.138059 -0.080313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2582561 0.8581305 0.6509485 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 468.6429115931 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005427 -0.000472 -0.000441 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515022074956E-01 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006879 0.000022023 0.000318161 2 6 -0.000105089 0.000065088 -0.000345278 3 6 0.000071372 -0.000125263 -0.000109340 4 6 -0.000008506 0.000043768 -0.000161879 5 1 -0.000014678 0.000027697 0.000030340 6 1 0.000007565 -0.000008878 -0.000017949 7 1 -0.000032478 0.000034885 -0.000020631 8 1 0.000019417 -0.000009422 -0.000007650 9 6 0.000098635 0.000079877 0.000329037 10 6 0.000084637 0.000104189 0.000093691 11 6 -0.000129084 -0.000043469 -0.000113110 12 6 0.000204309 0.000233863 -0.000217676 13 8 -0.000289663 -0.000218727 -0.000087444 14 1 0.000058639 -0.000111021 -0.000012768 15 1 0.000022569 0.000071455 -0.000040418 16 8 0.000008205 -0.000037778 0.000007232 17 8 0.000018423 -0.000043366 0.000179810 18 6 -0.000107839 -0.000131454 0.000126309 19 1 -0.000009069 0.000028419 -0.000044049 20 1 -0.000005691 -0.000002676 -0.000004793 21 6 0.000013217 -0.000055904 0.000134545 22 1 0.000074939 0.000077143 -0.000046707 23 1 0.000013291 -0.000000449 0.000010567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345278 RMS 0.000114902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357491 RMS 0.000093054 Search for a saddle point. Step number 34 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 16 17 18 22 24 26 27 28 31 32 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 --- -0.11221 0.00109 0.00503 0.00704 0.00998 Eigenvalues --- 0.01191 0.01479 0.01777 0.02137 0.02493 Eigenvalues --- 0.02606 0.02844 0.02936 0.03338 0.03576 Eigenvalues --- 0.04258 0.04829 0.04943 0.05256 0.05808 Eigenvalues --- 0.05900 0.06041 0.06264 0.08276 0.08884 Eigenvalues --- 0.09611 0.09919 0.10374 0.12332 0.13612 Eigenvalues --- 0.13644 0.14535 0.15267 0.15579 0.17877 Eigenvalues --- 0.19006 0.21557 0.23567 0.27794 0.28891 Eigenvalues --- 0.33176 0.34212 0.37805 0.38561 0.39385 Eigenvalues --- 0.39788 0.39848 0.40192 0.40842 0.41138 Eigenvalues --- 0.41846 0.42290 0.43495 0.46293 0.51571 Eigenvalues --- 0.67467 0.79449 0.83257 0.96678 0.98803 Eigenvalues --- 1.17285 1.46213 1.46919 Eigenvectors required to have negative eigenvalues: D32 D42 D33 D6 D35 1 0.23347 0.22592 -0.22402 0.19763 -0.19637 R1 D40 D10 D28 D39 1 -0.19514 -0.19472 -0.19455 0.18864 -0.18690 RFO step: Lambda0=2.478133289D-08 Lambda=-5.60341047D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00376185 RMS(Int)= 0.00000566 Iteration 2 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63971 0.00033 0.00000 0.00088 0.00088 2.64058 R2 2.63262 0.00001 0.00000 -0.00022 -0.00022 2.63239 R3 2.07990 0.00002 0.00000 -0.00001 -0.00001 2.07989 R4 2.63254 0.00003 0.00000 0.00006 0.00006 2.63260 R5 2.07992 0.00001 0.00000 -0.00004 -0.00004 2.07988 R6 2.08318 0.00001 0.00000 -0.00001 -0.00001 2.08317 R7 2.81651 0.00008 0.00000 0.00007 0.00007 2.81658 R8 2.08314 0.00000 0.00000 0.00004 0.00004 2.08317 R9 2.81713 -0.00008 0.00000 -0.00039 -0.00039 2.81674 R10 2.81421 0.00008 0.00000 -0.00017 -0.00017 2.81404 R11 2.66191 0.00036 0.00000 0.00088 0.00088 2.66279 R12 2.30648 0.00017 0.00000 0.00004 0.00004 2.30652 R13 2.66162 0.00018 0.00000 0.00001 0.00001 2.66164 R14 2.06535 -0.00012 0.00000 -0.00009 -0.00009 2.06527 R15 2.81460 -0.00008 0.00000 -0.00027 -0.00027 2.81433 R16 2.06515 0.00013 0.00000 0.00030 0.00030 2.06545 R17 2.66180 0.00034 0.00000 0.00079 0.00079 2.66259 R18 2.30656 0.00001 0.00000 -0.00002 -0.00002 2.30654 R19 4.22034 -0.00001 0.00000 -0.00485 -0.00486 4.21549 R20 4.21381 -0.00003 0.00000 0.00474 0.00474 4.21855 R21 2.12119 0.00010 0.00000 -0.00007 -0.00007 2.12112 R22 2.12799 0.00000 0.00000 0.00004 0.00004 2.12803 R23 2.87803 -0.00001 0.00000 -0.00009 -0.00009 2.87794 R24 2.12091 0.00001 0.00000 0.00010 0.00010 2.12101 R25 2.12797 -0.00001 0.00000 0.00009 0.00009 2.12806 A1 2.06336 -0.00001 0.00000 -0.00011 -0.00011 2.06325 A2 2.10003 0.00002 0.00000 0.00012 0.00012 2.10015 A3 2.10708 -0.00002 0.00000 0.00009 0.00009 2.10717 A4 2.06341 -0.00006 0.00000 -0.00014 -0.00015 2.06327 A5 2.10008 0.00005 0.00000 0.00007 0.00007 2.10015 A6 2.10712 0.00001 0.00000 0.00002 0.00002 2.10714 A7 2.09397 0.00000 0.00000 -0.00008 -0.00008 2.09389 A8 2.09315 -0.00007 0.00000 -0.00032 -0.00032 2.09283 A9 2.02909 0.00005 0.00000 0.00006 0.00006 2.02915 A10 2.09384 0.00000 0.00000 0.00005 0.00005 2.09389 A11 2.09332 0.00003 0.00000 -0.00001 -0.00001 2.09331 A12 2.02904 -0.00003 0.00000 -0.00006 -0.00006 2.02899 A13 1.90311 -0.00013 0.00000 -0.00040 -0.00040 1.90271 A14 2.35214 -0.00001 0.00000 0.00015 0.00015 2.35229 A15 2.02790 0.00014 0.00000 0.00025 0.00025 2.02815 A16 1.86699 0.00012 0.00000 0.00056 0.00056 1.86755 A17 2.10375 -0.00012 0.00000 -0.00045 -0.00045 2.10330 A18 2.20194 0.00001 0.00000 -0.00009 -0.00009 2.20185 A19 1.86760 0.00001 0.00000 -0.00011 -0.00011 1.86749 A20 2.20169 -0.00008 0.00000 -0.00036 -0.00036 2.20132 A21 2.10286 0.00005 0.00000 0.00045 0.00045 2.10331 A22 1.90259 0.00002 0.00000 0.00008 0.00008 1.90267 A23 2.35171 0.00002 0.00000 0.00021 0.00021 2.35192 A24 2.02886 -0.00004 0.00000 -0.00030 -0.00030 2.02856 A25 1.88447 -0.00002 0.00000 -0.00015 -0.00015 1.88432 A26 1.82496 -0.00021 0.00000 0.00026 0.00026 1.82522 A27 1.82641 0.00012 0.00000 -0.00070 -0.00071 1.82570 A28 1.92056 0.00017 0.00000 0.00084 0.00084 1.92141 A29 1.87556 -0.00001 0.00000 0.00012 0.00011 1.87567 A30 1.98215 -0.00003 0.00000 -0.00027 -0.00027 1.98188 A31 1.85781 -0.00002 0.00000 -0.00012 -0.00012 1.85770 A32 1.91916 -0.00012 0.00000 -0.00056 -0.00056 1.91859 A33 1.90390 0.00001 0.00000 0.00001 0.00001 1.90391 A34 1.74375 0.00028 0.00000 0.00163 0.00163 1.74538 A35 1.98176 0.00010 0.00000 0.00044 0.00044 1.98220 A36 1.92077 -0.00003 0.00000 0.00018 0.00018 1.92095 A37 1.87574 -0.00007 0.00000 -0.00029 -0.00029 1.87546 A38 1.91849 0.00000 0.00000 0.00065 0.00065 1.91913 A39 1.90412 0.00001 0.00000 -0.00043 -0.00043 1.90369 A40 1.85834 -0.00002 0.00000 -0.00066 -0.00066 1.85768 A41 1.74568 -0.00009 0.00000 -0.00191 -0.00191 1.74377 D1 -0.00029 0.00002 0.00000 -0.00015 -0.00015 -0.00044 D2 2.97285 0.00002 0.00000 -0.00052 -0.00052 2.97233 D3 -2.97249 0.00001 0.00000 -0.00076 -0.00076 -2.97325 D4 0.00065 0.00001 0.00000 -0.00113 -0.00113 -0.00048 D5 -2.95407 0.00001 0.00000 0.00077 0.00077 -2.95329 D6 0.58676 0.00004 0.00000 0.00084 0.00084 0.58760 D7 0.01742 0.00002 0.00000 0.00139 0.00139 0.01881 D8 -2.72494 0.00005 0.00000 0.00146 0.00146 -2.72348 D9 2.95306 0.00005 0.00000 0.00106 0.00106 2.95412 D10 -0.58773 -0.00001 0.00000 0.00012 0.00012 -0.58761 D11 -0.01937 0.00005 0.00000 0.00142 0.00142 -0.01795 D12 2.72303 -0.00001 0.00000 0.00049 0.00048 2.72351 D13 0.56342 0.00005 0.00000 -0.00031 -0.00031 0.56311 D14 2.72224 0.00010 0.00000 0.00100 0.00100 2.72324 D15 -1.54412 0.00003 0.00000 0.00015 0.00015 -1.54396 D16 -2.96303 -0.00001 0.00000 -0.00124 -0.00124 -2.96427 D17 -0.80421 0.00004 0.00000 0.00007 0.00006 -0.80414 D18 1.21262 -0.00003 0.00000 -0.00078 -0.00078 1.21184 D19 -2.71970 0.00001 0.00000 -0.00083 -0.00083 -2.72053 D20 1.54749 -0.00005 0.00000 -0.00120 -0.00120 1.54629 D21 -0.55988 -0.00003 0.00000 -0.00112 -0.00112 -0.56100 D22 0.80681 0.00003 0.00000 -0.00079 -0.00079 0.80601 D23 -1.20919 -0.00003 0.00000 -0.00116 -0.00116 -1.21035 D24 2.96663 -0.00001 0.00000 -0.00108 -0.00108 2.96555 D25 -0.00346 -0.00003 0.00000 -0.00155 -0.00155 -0.00500 D26 -2.68559 -0.00006 0.00000 -0.00160 -0.00160 -2.68719 D27 3.12847 -0.00001 0.00000 -0.00213 -0.00213 3.12634 D28 0.44633 -0.00004 0.00000 -0.00218 -0.00218 0.44415 D29 0.00667 0.00003 0.00000 0.00190 0.00190 0.00856 D30 -3.12728 0.00002 0.00000 0.00236 0.00236 -3.12491 D31 -0.00099 0.00001 0.00000 0.00058 0.00058 -0.00040 D32 -2.64843 0.00004 0.00000 0.00046 0.00046 -2.64797 D33 2.64780 0.00000 0.00000 0.00053 0.00053 2.64833 D34 0.00036 0.00003 0.00000 0.00041 0.00041 0.00077 D35 -2.44176 0.00008 0.00000 0.00433 0.00433 -2.43743 D36 1.25297 0.00002 0.00000 0.00412 0.00412 1.25709 D37 0.00512 0.00001 0.00000 0.00056 0.00056 0.00569 D38 -3.12703 0.00004 0.00000 0.00127 0.00127 -3.12576 D39 2.68619 -0.00006 0.00000 0.00041 0.00041 2.68660 D40 -0.44596 -0.00003 0.00000 0.00112 0.00112 -0.44484 D41 -1.26288 -0.00001 0.00000 0.00327 0.00327 -1.25961 D42 2.43295 0.00004 0.00000 0.00332 0.00332 2.43628 D43 -0.00728 -0.00003 0.00000 -0.00153 -0.00153 -0.00882 D44 3.12683 -0.00005 0.00000 -0.00209 -0.00209 3.12474 D45 0.35792 -0.00026 0.00000 -0.00543 -0.00543 0.35250 D46 -0.34543 -0.00031 0.00000 -0.00461 -0.00461 -0.35004 D47 0.58698 -0.00009 0.00000 0.00204 0.00204 0.58902 D48 2.61415 -0.00003 0.00000 0.00254 0.00254 2.61669 D49 -1.60906 -0.00010 0.00000 0.00219 0.00219 -1.60687 D50 -0.00225 -0.00002 0.00000 0.00073 0.00073 -0.00152 D51 -2.16231 -0.00006 0.00000 -0.00032 -0.00032 -2.16263 D52 2.08924 -0.00004 0.00000 0.00035 0.00035 2.08959 D53 2.15834 0.00010 0.00000 0.00121 0.00121 2.15955 D54 -0.00172 0.00006 0.00000 0.00016 0.00015 -0.00157 D55 -2.03336 0.00008 0.00000 0.00083 0.00083 -2.03253 D56 -2.09359 0.00001 0.00000 0.00075 0.00075 -2.09284 D57 2.02953 -0.00003 0.00000 -0.00030 -0.00030 2.02923 D58 -0.00211 -0.00001 0.00000 0.00037 0.00037 -0.00173 D59 -0.59200 -0.00019 0.00000 0.00098 0.00097 -0.59103 D60 1.60321 -0.00008 0.00000 0.00213 0.00212 1.60533 D61 -2.61979 -0.00008 0.00000 0.00158 0.00158 -2.61820 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.017301 0.001800 NO RMS Displacement 0.003763 0.001200 NO Predicted change in Energy=-2.789075D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383371 0.980269 0.692045 2 6 0 -1.378188 0.975752 -0.705275 3 6 0 -0.190432 1.292900 -1.360569 4 6 0 -0.200446 1.301136 1.354004 5 1 0 -2.248365 0.584779 1.245909 6 1 0 -2.238859 0.576257 -1.262971 7 1 0 -0.099876 1.128365 -2.446818 8 1 0 -0.117748 1.142866 2.441812 9 6 0 0.008342 -1.514784 1.145684 10 6 0 0.928443 -0.427826 0.710449 11 6 0 0.932992 -0.431391 -0.698018 12 6 0 0.016031 -1.521058 -1.133629 13 8 0 -0.527648 -2.146502 0.005873 14 1 0 1.746883 -0.101561 1.357073 15 1 0 1.756232 -0.108868 -1.340574 16 8 0 -0.336543 -1.967129 -2.213674 17 8 0 -0.351982 -1.955161 2.225497 18 6 0 0.739655 2.292887 0.758692 19 1 0 1.779098 2.118831 1.144891 20 1 0 0.430809 3.312572 1.123335 21 6 0 0.744321 2.288954 -0.764236 22 1 0 1.786128 2.114594 -1.143709 23 1 0 0.435939 3.306295 -1.135809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397337 0.000000 3 C 2.394591 1.393111 0.000000 4 C 1.393003 2.394489 2.714604 0.000000 5 H 1.100633 2.171909 3.395623 2.172286 0.000000 6 H 2.171906 1.100626 2.172362 3.395459 2.508913 7 H 3.394371 2.165720 1.102365 3.806075 4.306707 8 H 2.165624 3.394229 3.806034 1.102368 2.506227 9 C 2.892740 3.398718 3.768807 2.831324 3.083981 10 C 2.706946 3.048745 2.915801 2.162837 3.377010 11 C 3.048049 2.705856 2.161999 2.914983 3.864258 12 C 3.398242 2.891607 2.830634 3.768284 3.901826 13 O 3.313576 3.313248 3.716230 3.716278 3.458100 14 H 3.378033 3.896145 3.617083 2.399929 4.055297 15 H 3.895493 3.377068 2.398927 3.616276 4.817452 16 O 4.269216 3.467108 3.372970 4.840290 4.704893 17 O 3.468715 4.269984 4.841060 3.374305 3.317703 18 C 2.496928 2.891937 2.521171 1.490555 3.476101 19 H 3.391549 3.833823 3.292194 2.151964 4.310914 20 H 2.986118 3.475199 3.261103 2.120747 3.825422 21 C 2.891450 2.496601 1.490469 2.520974 3.987614 22 H 3.834373 3.391472 2.151511 3.293442 4.932317 23 H 3.472944 2.984602 2.120523 3.259573 4.503856 6 7 8 9 10 6 H 0.000000 7 H 2.506306 0.000000 8 H 4.306458 4.888684 0.000000 9 C 3.901792 4.461392 2.959552 0.000000 10 C 3.864501 3.667083 2.561095 1.489125 0.000000 11 C 3.375673 2.560851 3.666180 2.329797 1.408479 12 C 3.082205 2.959280 4.460737 2.279335 2.329866 13 O 3.457112 4.113810 4.113606 1.409086 2.360185 14 H 4.817697 4.403728 2.490403 2.250424 1.092893 15 H 4.054155 2.489910 4.402849 3.348612 2.234651 16 O 3.315336 3.113270 5.602990 3.407176 3.538381 17 O 4.705081 5.603767 3.114391 1.220557 2.503520 18 C 3.988169 3.512295 2.211465 3.896529 2.727681 19 H 4.931665 4.172761 2.496504 4.042120 2.719892 20 H 4.506552 4.218812 2.597484 4.845859 3.795878 21 C 3.475836 2.211496 3.512182 4.319477 3.096689 22 H 4.310595 2.495546 4.174322 4.644807 3.261507 23 H 3.824111 2.597926 4.217388 5.350780 4.194626 11 12 13 14 15 11 C 0.000000 12 C 1.489278 0.000000 13 O 2.360198 1.408983 0.000000 14 H 2.234861 3.348793 3.343802 0.000000 15 H 1.092988 2.250646 3.343797 2.697673 0.000000 16 O 2.503483 1.220567 2.234969 4.535553 2.931748 17 O 3.538357 3.406994 2.234770 2.931762 4.535441 18 C 3.095331 4.318644 4.677709 2.665698 3.347950 19 H 3.258196 4.642074 4.981114 2.230740 3.337769 20 H 4.193659 5.350693 5.654100 3.666469 4.419711 21 C 2.727684 3.896543 4.678059 3.349573 2.665647 22 H 2.721860 4.043676 4.983176 3.341676 2.232360 23 H 3.795922 4.845582 5.653753 4.421144 3.667211 16 17 18 19 20 16 O 0.000000 17 O 4.439213 0.000000 18 C 5.304800 4.624835 0.000000 19 H 5.696575 4.722988 1.122447 0.000000 20 H 6.292830 5.438431 1.126103 1.800935 0.000000 21 C 4.624217 5.305930 1.522940 2.178181 2.170025 22 H 4.723455 5.699647 2.178537 2.288616 2.900264 23 H 5.437603 6.293021 2.169879 2.900990 2.259158 21 22 23 21 C 0.000000 22 H 1.122392 0.000000 23 H 1.126121 1.800895 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846003 -0.698406 1.436399 2 6 0 0.846107 0.698931 1.435793 3 6 0 1.303856 1.357071 0.296463 4 6 0 1.303126 -1.357533 0.297519 5 1 0 0.349065 -1.253806 2.246322 6 1 0 0.348866 1.255107 2.244989 7 1 0 1.154323 2.444139 0.190966 8 1 0 1.152697 -2.444544 0.192669 9 6 0 -1.467502 -1.139367 -0.243241 10 6 0 -0.277783 -0.704665 -1.026246 11 6 0 -0.276778 0.703813 -1.026069 12 6 0 -1.466337 1.139968 -0.243338 13 8 0 -2.155129 0.000735 0.218124 14 1 0 0.141480 -1.349667 -1.802523 15 1 0 0.143007 1.348005 -1.802870 16 8 0 -1.948030 2.220300 0.057725 17 8 0 -1.950604 -2.218913 0.058344 18 6 0 2.401140 -0.762381 -0.516062 19 1 0 2.350593 -1.144610 -1.570213 20 1 0 3.375917 -1.131349 -0.089705 21 6 0 2.402119 0.760559 -0.515628 22 1 0 2.353730 1.144003 -1.569380 23 1 0 3.376718 1.127808 -0.087335 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577524 0.8581282 0.6509637 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 468.6217368038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001385 -0.000132 0.000905 Ang= 0.19 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) = -0.515045700325E-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 0.000012445 0.000002362 -0.000103433 2 6 0.000031982 0.000016771 0.000062254 3 6 -0.000129732 -0.000026296 0.000073886 4 6 0.000045082 0.000019789 0.000038758 5 1 0.000005292 -0.000006511 -0.000007821 6 1 -0.000003820 0.000004557 0.000004837 7 1 0.000008483 -0.000012906 0.000004326 8 1 -0.000001377 0.000004003 0.000001593 9 6 -0.000044217 -0.000088678 -0.000070667 10 6 -0.000066675 0.000054735 -0.000031913 11 6 0.000098469 -0.000059922 -0.000038478 12 6 0.000005628 -0.000003752 0.000058401 13 8 0.000026436 0.000069457 -0.000018200 14 1 0.000004355 0.000015696 0.000009438 15 1 -0.000028083 -0.000009978 0.000000463 16 8 -0.000005687 -0.000011226 0.000017129 17 8 0.000008587 0.000008840 0.000023449 18 6 0.000002953 -0.000045624 -0.000022460 19 1 -0.000013346 0.000004307 0.000029286 20 1 -0.000012477 -0.000007610 -0.000003936 21 6 0.000013790 0.000055909 -0.000043170 22 1 0.000044186 0.000011400 0.000021915 23 1 -0.000002276 0.000004677 -0.000005656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129732 RMS 0.000038980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100170 RMS 0.000028051 Search for a saddle point. Step number 35 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 16 17 18 22 24 26 27 28 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11437 -0.00111 0.00282 0.00714 0.00982 Eigenvalues --- 0.01206 0.01447 0.01756 0.02149 0.02490 Eigenvalues --- 0.02585 0.02842 0.02937 0.03328 0.03559 Eigenvalues --- 0.04245 0.04829 0.04927 0.05297 0.05821 Eigenvalues --- 0.05901 0.06041 0.06264 0.08273 0.08965 Eigenvalues --- 0.09760 0.09967 0.10388 0.12345 0.13632 Eigenvalues --- 0.13681 0.14534 0.15258 0.15609 0.17887 Eigenvalues --- 0.19217 0.21656 0.23735 0.27794 0.28911 Eigenvalues --- 0.33234 0.34511 0.37791 0.38694 0.39392 Eigenvalues --- 0.39786 0.39849 0.40208 0.40846 0.41138 Eigenvalues --- 0.41861 0.42333 0.43496 0.46371 0.51619 Eigenvalues --- 0.67587 0.79446 0.83329 0.96608 0.98820 Eigenvalues --- 1.17294 1.46217 1.46927 Eigenvectors required to have negative eigenvalues: D32 D42 D33 R1 D6 1 0.23235 0.22632 -0.22547 -0.19642 0.19624 D10 D35 D40 D39 D28 1 -0.19565 -0.19404 -0.19362 -0.18535 0.18497 RFO step: Lambda0=1.846180292D-10 Lambda=-1.11548356D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08554855 RMS(Int)= 0.00602969 Iteration 2 RMS(Cart)= 0.01685567 RMS(Int)= 0.00101313 Iteration 3 RMS(Cart)= 0.00010202 RMS(Int)= 0.00101116 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00101116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64058 -0.00010 0.00000 -0.00634 -0.00597 2.63461 R2 2.63239 0.00000 0.00000 0.00083 0.00103 2.63343 R3 2.07989 -0.00001 0.00000 -0.00030 -0.00030 2.07959 R4 2.63260 -0.00006 0.00000 -0.00090 -0.00075 2.63185 R5 2.07988 0.00000 0.00000 0.00004 0.00004 2.07993 R6 2.08317 0.00000 0.00000 0.00123 0.00123 2.08440 R7 2.81658 0.00005 0.00000 0.00101 0.00085 2.81743 R8 2.08317 0.00000 0.00000 -0.00056 -0.00056 2.08261 R9 2.81674 -0.00004 0.00000 -0.00719 -0.00732 2.80942 R10 2.81404 0.00003 0.00000 0.00345 0.00339 2.81743 R11 2.66279 -0.00006 0.00000 -0.00369 -0.00389 2.65890 R12 2.30652 0.00002 0.00000 0.00095 0.00095 2.30747 R13 2.66164 -0.00001 0.00000 -0.00067 0.00097 2.66261 R14 2.06527 0.00004 0.00000 0.00333 0.00407 2.06934 R15 2.81433 -0.00001 0.00000 0.00062 0.00078 2.81511 R16 2.06545 -0.00004 0.00000 -0.00260 -0.00159 2.06386 R17 2.66259 -0.00006 0.00000 -0.00507 -0.00514 2.65745 R18 2.30654 -0.00001 0.00000 -0.00051 -0.00051 2.30603 R19 4.21549 -0.00001 0.00000 -0.07904 -0.07904 4.13645 R20 4.21855 0.00003 0.00000 0.13678 0.13650 4.35505 R21 2.12112 -0.00003 0.00000 -0.00222 -0.00279 2.11832 R22 2.12803 0.00000 0.00000 0.00106 0.00106 2.12908 R23 2.87794 0.00001 0.00000 0.00263 0.00078 2.87872 R24 2.12101 0.00006 0.00000 0.00033 -0.00009 2.12092 R25 2.12806 0.00001 0.00000 0.00121 0.00121 2.12927 A1 2.06325 0.00002 0.00000 0.00067 0.00004 2.06329 A2 2.10015 -0.00002 0.00000 -0.00103 -0.00078 2.09936 A3 2.10717 -0.00001 0.00000 0.00188 0.00218 2.10934 A4 2.06327 0.00000 0.00000 0.00032 -0.00037 2.06289 A5 2.10015 -0.00001 0.00000 -0.00250 -0.00221 2.09794 A6 2.10714 0.00001 0.00000 0.00090 0.00122 2.10836 A7 2.09389 -0.00001 0.00000 -0.00531 -0.00477 2.08912 A8 2.09283 0.00003 0.00000 0.01179 0.01093 2.10376 A9 2.02915 -0.00002 0.00000 -0.00949 -0.00918 2.01997 A10 2.09389 0.00000 0.00000 0.00413 0.00467 2.09855 A11 2.09331 -0.00002 0.00000 -0.01167 -0.01252 2.08079 A12 2.02899 0.00001 0.00000 0.00912 0.00942 2.03840 A13 1.90271 -0.00001 0.00000 -0.00348 -0.00364 1.89906 A14 2.35229 -0.00002 0.00000 -0.01217 -0.01209 2.34019 A15 2.02815 0.00003 0.00000 0.01563 0.01572 2.04387 A16 1.86755 0.00000 0.00000 0.00437 0.00382 1.87138 A17 2.10330 0.00001 0.00000 0.02049 0.01932 2.12262 A18 2.20185 -0.00002 0.00000 -0.01239 -0.01089 2.19096 A19 1.86749 -0.00003 0.00000 -0.00692 -0.00750 1.85999 A20 2.20132 0.00003 0.00000 0.02545 0.02725 2.22857 A21 2.10331 0.00001 0.00000 -0.01727 -0.01819 2.08512 A22 1.90267 0.00003 0.00000 0.00522 0.00538 1.90805 A23 2.35192 0.00001 0.00000 0.00579 0.00569 2.35761 A24 2.02856 -0.00003 0.00000 -0.01108 -0.01116 2.01740 A25 1.88432 0.00001 0.00000 0.00046 0.00026 1.88457 A26 1.82522 0.00006 0.00000 0.09227 0.09216 1.91737 A27 1.82570 -0.00003 0.00000 -0.10338 -0.10489 1.72081 A28 1.92141 -0.00004 0.00000 -0.01795 -0.01615 1.90526 A29 1.87567 -0.00001 0.00000 -0.00047 -0.00078 1.87489 A30 1.98188 0.00003 0.00000 0.00214 0.00048 1.98235 A31 1.85770 0.00000 0.00000 -0.00026 0.00000 1.85770 A32 1.91859 0.00003 0.00000 0.02165 0.01985 1.93845 A33 1.90391 0.00000 0.00000 -0.00577 -0.00395 1.89996 A34 1.74538 -0.00003 0.00000 -0.03494 -0.03705 1.70834 A35 1.98220 -0.00006 0.00000 -0.00371 -0.00504 1.97716 A36 1.92095 0.00007 0.00000 0.03558 0.03710 1.95805 A37 1.87546 0.00001 0.00000 -0.00499 -0.00525 1.87020 A38 1.91913 -0.00002 0.00000 -0.02493 -0.02689 1.89225 A39 1.90369 0.00002 0.00000 0.00488 0.00651 1.91020 A40 1.85768 -0.00001 0.00000 -0.00681 -0.00629 1.85140 A41 1.74377 0.00007 0.00000 0.01414 0.01134 1.75511 D1 -0.00044 0.00001 0.00000 0.02824 0.02829 0.02785 D2 2.97233 0.00000 0.00000 0.01980 0.01961 2.99194 D3 -2.97325 0.00001 0.00000 0.01803 0.01829 -2.95495 D4 -0.00048 0.00000 0.00000 0.00959 0.00962 0.00914 D5 -2.95329 -0.00001 0.00000 0.01327 0.01361 -2.93968 D6 0.58760 0.00000 0.00000 0.00674 0.00706 0.59466 D7 0.01881 -0.00001 0.00000 0.02323 0.02337 0.04218 D8 -2.72348 0.00000 0.00000 0.01670 0.01682 -2.70667 D9 2.95412 -0.00002 0.00000 0.01575 0.01539 2.96951 D10 -0.58761 -0.00001 0.00000 0.00507 0.00480 -0.58281 D11 -0.01795 -0.00001 0.00000 0.02456 0.02447 0.00652 D12 2.72351 0.00000 0.00000 0.01389 0.01387 2.73739 D13 0.56311 0.00000 0.00000 -0.07818 -0.07734 0.48577 D14 2.72324 -0.00003 0.00000 -0.08628 -0.08794 2.63530 D15 -1.54396 0.00001 0.00000 -0.07853 -0.07876 -1.62272 D16 -2.96427 0.00000 0.00000 -0.08777 -0.08679 -3.05106 D17 -0.80414 -0.00002 0.00000 -0.09587 -0.09739 -0.90153 D18 1.21184 0.00001 0.00000 -0.08812 -0.08820 1.12364 D19 -2.72053 -0.00003 0.00000 -0.09515 -0.09370 -2.81424 D20 1.54629 0.00000 0.00000 -0.08519 -0.08495 1.46134 D21 -0.56100 0.00000 0.00000 -0.07895 -0.07975 -0.64075 D22 0.80601 -0.00002 0.00000 -0.10056 -0.09920 0.70681 D23 -1.21035 0.00001 0.00000 -0.09060 -0.09045 -1.30080 D24 2.96555 0.00001 0.00000 -0.08436 -0.08524 2.88031 D25 -0.00500 -0.00001 0.00000 -0.04945 -0.04927 -0.05427 D26 -2.68719 0.00001 0.00000 -0.06911 -0.07002 -2.75720 D27 3.12634 -0.00001 0.00000 -0.05167 -0.05131 3.07502 D28 0.44415 0.00002 0.00000 -0.07133 -0.07206 0.37209 D29 0.00856 0.00001 0.00000 0.04639 0.04602 0.05459 D30 -3.12491 0.00001 0.00000 0.04830 0.04783 -3.07708 D31 -0.00040 0.00001 0.00000 0.03203 0.03194 0.03154 D32 -2.64797 -0.00001 0.00000 0.03633 0.03612 -2.61185 D33 2.64833 -0.00001 0.00000 0.06472 0.06424 2.71257 D34 0.00077 -0.00003 0.00000 0.06902 0.06842 0.06918 D35 -2.43743 -0.00002 0.00000 0.17684 0.17547 -2.26196 D36 1.25709 0.00000 0.00000 0.14590 0.14443 1.40152 D37 0.00569 0.00000 0.00000 -0.00469 -0.00476 0.00092 D38 -3.12576 -0.00001 0.00000 0.00418 0.00383 -3.12192 D39 2.68660 0.00003 0.00000 0.00562 0.00661 2.69321 D40 -0.44484 0.00002 0.00000 0.01449 0.01520 -0.42964 D41 -1.25961 0.00002 0.00000 0.14957 0.15000 -1.10960 D42 2.43628 0.00000 0.00000 0.14952 0.14968 2.58596 D43 -0.00882 -0.00001 0.00000 -0.02642 -0.02625 -0.03507 D44 3.12474 0.00000 0.00000 -0.03335 -0.03289 3.09185 D45 0.35250 0.00009 0.00000 -0.19115 -0.19250 0.15999 D46 -0.35004 0.00008 0.00000 -0.20680 -0.20450 -0.55454 D47 0.58902 0.00005 0.00000 0.14184 0.14344 0.73246 D48 2.61669 0.00002 0.00000 0.13202 0.13443 2.75113 D49 -1.60687 0.00003 0.00000 0.13643 0.14034 -1.46653 D50 -0.00152 0.00002 0.00000 0.10811 0.10805 0.10654 D51 -2.16263 -0.00001 0.00000 0.08328 0.08379 -2.07884 D52 2.08959 0.00000 0.00000 0.10278 0.10266 2.19225 D53 2.15955 0.00001 0.00000 0.10274 0.10247 2.26202 D54 -0.00157 -0.00002 0.00000 0.07792 0.07821 0.07664 D55 -2.03253 -0.00001 0.00000 0.09742 0.09708 -1.93545 D56 -2.09284 0.00002 0.00000 0.11135 0.11150 -1.98134 D57 2.02923 0.00000 0.00000 0.08653 0.08723 2.11647 D58 -0.00173 0.00001 0.00000 0.10603 0.10610 0.10437 D59 -0.59103 0.00005 0.00000 0.14685 0.14580 -0.44523 D60 1.60533 0.00001 0.00000 0.14965 0.14603 1.75136 D61 -2.61820 0.00001 0.00000 0.13842 0.13648 -2.48173 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.299622 0.001800 NO RMS Displacement 0.086337 0.001200 NO Predicted change in Energy=-3.361705D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402570 0.970889 0.669275 2 6 0 -1.374596 1.006614 -0.724163 3 6 0 -0.169745 1.316139 -1.350409 4 6 0 -0.232318 1.279864 1.359944 5 1 0 -2.278111 0.562836 1.196496 6 1 0 -2.232317 0.634503 -1.304917 7 1 0 -0.074088 1.193287 -2.442380 8 1 0 -0.157041 1.080786 2.441269 9 6 0 0.075357 -1.479482 1.154248 10 6 0 0.963108 -0.401889 0.631250 11 6 0 0.916346 -0.468878 -0.775371 12 6 0 -0.036887 -1.561437 -1.117189 13 8 0 -0.542269 -2.125661 0.067639 14 1 0 1.796194 -0.007123 1.222230 15 1 0 1.704333 -0.202392 -1.483079 16 8 0 -0.442875 -2.061083 -2.153845 17 8 0 -0.193429 -1.890861 2.272063 18 6 0 0.692640 2.300486 0.800472 19 1 0 1.702671 2.179242 1.271330 20 1 0 0.311675 3.311791 1.119055 21 6 0 0.789524 2.267195 -0.719434 22 1 0 1.853017 2.046567 -1.002211 23 1 0 0.562795 3.290783 -1.132288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394177 0.000000 3 C 2.391271 1.392714 0.000000 4 C 1.393549 2.392272 2.711318 0.000000 5 H 1.100473 2.168458 3.391076 2.173962 0.000000 6 H 2.167735 1.100649 2.172763 3.393814 2.502859 7 H 3.390682 2.162969 1.103015 3.806599 4.300768 8 H 2.168728 3.392330 3.798996 1.102072 2.513299 9 C 2.902376 3.436781 3.761500 2.784055 3.116353 10 C 2.735397 3.047275 2.856913 2.188225 3.428659 11 C 3.088252 2.725456 2.167152 2.989497 3.893231 12 C 3.386623 2.922126 2.890067 3.774569 3.858595 13 O 3.269665 3.336296 3.741073 3.655642 3.393447 14 H 3.390333 3.856166 3.497773 2.406276 4.114059 15 H 3.957532 3.393736 2.415721 3.745728 4.860613 16 O 4.252514 3.510393 3.482203 4.853140 4.634417 17 O 3.495792 4.332192 4.838152 3.299540 3.394609 18 C 2.484943 2.876122 2.517724 1.486683 3.464336 19 H 3.386017 3.850535 3.335327 2.135631 4.297092 20 H 2.936113 3.399236 3.211331 2.117236 3.777532 21 C 2.900723 2.504496 1.490917 2.518490 3.998251 22 H 3.814419 3.402395 2.178608 3.242874 4.909378 23 H 3.534148 3.022826 2.117407 3.299579 4.575552 6 7 8 9 10 6 H 0.000000 7 H 2.502802 0.000000 8 H 4.305793 4.885648 0.000000 9 C 3.980174 4.483499 2.874962 0.000000 10 C 3.877318 3.614908 2.594075 1.490919 0.000000 11 C 3.378157 2.553952 3.728322 2.334954 1.408991 12 C 3.110837 3.057126 4.433779 2.275685 2.324130 13 O 3.515492 4.187459 4.007969 1.407027 2.356949 14 H 4.798652 4.285826 2.546513 2.265777 1.095048 15 H 4.028567 2.455801 4.528991 3.352613 2.249355 16 O 3.344991 3.287884 5.573877 3.398573 3.533619 17 O 4.830043 5.634908 2.976682 1.221061 2.499377 18 C 3.970332 3.511388 2.214009 3.846343 2.721142 19 H 4.950495 4.233275 2.456398 4.006011 2.760234 20 H 4.417625 4.161813 2.635399 4.797227 3.801807 21 C 3.484250 2.206274 3.506221 4.249507 2.996412 22 H 4.333072 2.552627 4.102514 4.499268 3.074909 23 H 3.859829 2.553713 4.262928 5.312370 4.111708 11 12 13 14 15 11 C 0.000000 12 C 1.489690 0.000000 13 O 2.362870 1.406264 0.000000 14 H 2.231089 3.353947 3.360014 0.000000 15 H 1.092149 2.238912 3.339298 2.713902 0.000000 16 O 2.506549 1.220298 2.224644 4.542033 2.918075 17 O 3.541256 3.408821 2.244171 2.934147 4.533599 18 C 3.194166 4.373109 4.653259 2.592445 3.535891 19 H 3.437998 4.766945 5.002081 2.188915 3.641284 20 H 4.271760 5.373140 5.603622 3.637257 4.589126 21 C 2.739581 3.936951 4.657289 3.155307 2.742059 22 H 2.693747 4.074635 4.928434 3.028037 2.304595 23 H 3.793078 4.889160 5.656754 4.235707 3.691671 16 17 18 19 20 16 O 0.000000 17 O 4.436199 0.000000 18 C 5.388939 4.529689 0.000000 19 H 5.857947 4.600261 1.120969 0.000000 20 H 6.336323 5.352770 1.126662 1.800202 0.000000 21 C 4.723381 5.215810 1.523354 2.191966 2.167847 22 H 4.844602 5.514721 2.158846 2.282366 2.911408 23 H 5.540525 6.245872 2.175571 2.883092 2.265402 21 22 23 21 C 0.000000 22 H 1.122345 0.000000 23 H 1.126760 1.797127 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.860170 -0.588905 1.476503 2 6 0 0.865666 0.803438 1.405214 3 6 0 1.294886 1.400062 0.222225 4 6 0 1.316260 -1.306991 0.372732 5 1 0 0.368088 -1.099574 2.317998 6 1 0 0.384936 1.400217 2.195266 7 1 0 1.157726 2.484724 0.076149 8 1 0 1.152799 -2.395204 0.312446 9 6 0 -1.394476 -1.186964 -0.250539 10 6 0 -0.235881 -0.662481 -1.028622 11 6 0 -0.341200 0.742539 -1.037709 12 6 0 -1.542670 1.083755 -0.225786 13 8 0 -2.132227 -0.099798 0.252967 14 1 0 0.264798 -1.268086 -1.791310 15 1 0 -0.003959 1.432378 -1.814357 16 8 0 -2.109677 2.118439 0.085757 17 8 0 -1.806971 -2.306741 0.008186 18 6 0 2.421620 -0.748793 -0.449958 19 1 0 2.426984 -1.254092 -1.450565 20 1 0 3.390472 -1.027399 0.053106 21 6 0 2.363373 0.765859 -0.601764 22 1 0 2.258152 1.009141 -1.692360 23 1 0 3.344514 1.213582 -0.275431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553866 0.8550370 0.6513904 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 468.4270400769 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.009383 -0.002208 -0.018834 Ang= 2.42 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) = -0.502972254840E-01 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002055078 -0.000062348 0.007366331 2 6 0.002802549 -0.000350007 -0.005731975 3 6 -0.000231759 0.001507492 -0.004476577 4 6 -0.005910471 -0.000064744 -0.002214326 5 1 0.000098370 -0.000489045 0.000251643 6 1 0.000092528 0.000206516 -0.000389208 7 1 0.000071422 -0.000246500 0.000153426 8 1 0.000206239 -0.000365189 -0.000320963 9 6 0.002668074 0.004075541 0.001084571 10 6 0.004460842 -0.004207554 -0.001834499 11 6 -0.003052381 0.000464182 0.006822987 12 6 -0.001200709 -0.000067867 -0.002640234 13 8 -0.000341388 -0.002672506 0.003923270 14 1 -0.001610467 -0.001902974 -0.000123382 15 1 0.000204139 0.002387729 0.001053101 16 8 0.000219642 0.000738361 -0.001847977 17 8 -0.001184593 -0.000582682 -0.001868773 18 6 -0.000311918 0.002254121 0.001323728 19 1 0.001967328 0.001052288 -0.001654162 20 1 0.000143046 0.000101491 0.000273804 21 6 0.000487123 0.000776831 0.003159079 22 1 -0.001475405 -0.002447527 -0.003113107 23 1 -0.000157288 -0.000105609 0.000803246 ------------------------------------------------------------------- Cartesian Forces: Max 0.007366331 RMS 0.002352536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006391923 RMS 0.001676260 Search for a saddle point. Step number 36 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 19 21 26 32 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 --- -0.10969 -0.00272 0.00182 0.00670 0.01067 Eigenvalues --- 0.01196 0.01425 0.01853 0.02122 0.02467 Eigenvalues --- 0.02572 0.02846 0.02944 0.03347 0.03525 Eigenvalues --- 0.04172 0.04728 0.04911 0.05391 0.05820 Eigenvalues --- 0.05903 0.05984 0.06237 0.08319 0.09045 Eigenvalues --- 0.09852 0.10311 0.10600 0.12405 0.13620 Eigenvalues --- 0.13677 0.14527 0.15248 0.15646 0.17866 Eigenvalues --- 0.19530 0.22147 0.24186 0.27593 0.28941 Eigenvalues --- 0.33300 0.34707 0.37696 0.38871 0.39359 Eigenvalues --- 0.39787 0.39849 0.40194 0.40851 0.41141 Eigenvalues --- 0.41930 0.42304 0.43465 0.46211 0.51517 Eigenvalues --- 0.67382 0.79421 0.83159 0.96189 0.98839 Eigenvalues --- 1.16918 1.46255 1.46927 Eigenvectors required to have negative eigenvalues: D33 D32 D42 D10 D6 1 -0.23071 0.22641 0.22165 -0.19892 0.19864 R1 D35 A34 D21 D13 1 -0.19396 -0.19058 -0.18563 -0.18469 0.18317 RFO step: Lambda0=1.924141164D-04 Lambda=-2.74215877D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.04309966 RMS(Int)= 0.00307231 Iteration 2 RMS(Cart)= 0.00518286 RMS(Int)= 0.00036805 Iteration 3 RMS(Cart)= 0.00001031 RMS(Int)= 0.00036803 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63461 0.00639 0.00000 0.00093 0.00097 2.63559 R2 2.63343 -0.00286 0.00000 0.00054 0.00053 2.63396 R3 2.07959 0.00022 0.00000 -0.00001 -0.00001 2.07958 R4 2.63185 -0.00176 0.00000 -0.00137 -0.00133 2.63052 R5 2.07993 0.00006 0.00000 -0.00019 -0.00019 2.07974 R6 2.08440 -0.00012 0.00000 -0.00017 -0.00017 2.08422 R7 2.81743 -0.00063 0.00000 -0.00316 -0.00316 2.81427 R8 2.08261 -0.00023 0.00000 -0.00024 -0.00024 2.08238 R9 2.80942 0.00231 0.00000 0.00325 0.00322 2.81264 R10 2.81743 -0.00178 0.00000 0.00335 0.00337 2.82079 R11 2.65890 0.00057 0.00000 0.00153 0.00141 2.66030 R12 2.30747 -0.00125 0.00000 -0.00052 -0.00052 2.30695 R13 2.66261 -0.00355 0.00000 -0.00210 -0.00143 2.66118 R14 2.06934 -0.00251 0.00000 -0.00229 -0.00188 2.06746 R15 2.81511 0.00089 0.00000 -0.00671 -0.00665 2.80846 R16 2.06386 0.00232 0.00000 0.00042 0.00066 2.06452 R17 2.65745 0.00297 0.00000 0.00460 0.00451 2.66197 R18 2.30603 0.00119 0.00000 -0.00046 -0.00046 2.30557 R19 4.13645 0.00256 0.00000 0.23547 0.23549 4.37194 R20 4.35505 -0.00137 0.00000 -0.15452 -0.15465 4.20040 R21 2.11832 0.00263 0.00000 -0.00121 -0.00155 2.11678 R22 2.12908 0.00012 0.00000 0.00159 0.00159 2.13067 R23 2.87872 0.00013 0.00000 0.00088 0.00030 2.87902 R24 2.12092 -0.00170 0.00000 -0.00116 -0.00120 2.11972 R25 2.12927 -0.00036 0.00000 -0.00158 -0.00158 2.12769 A1 2.06329 -0.00069 0.00000 -0.00078 -0.00090 2.06239 A2 2.09936 0.00050 0.00000 -0.00074 -0.00073 2.09863 A3 2.10934 0.00015 0.00000 0.00011 0.00015 2.10950 A4 2.06289 0.00032 0.00000 0.00098 0.00091 2.06380 A5 2.09794 0.00037 0.00000 -0.00168 -0.00167 2.09627 A6 2.10836 -0.00064 0.00000 0.00137 0.00141 2.10977 A7 2.08912 0.00048 0.00000 0.00157 0.00144 2.09056 A8 2.10376 -0.00122 0.00000 0.00524 0.00510 2.10886 A9 2.01997 0.00086 0.00000 0.00472 0.00450 2.02447 A10 2.09855 -0.00023 0.00000 0.00132 0.00139 2.09994 A11 2.08079 0.00111 0.00000 -0.00423 -0.00430 2.07649 A12 2.03840 -0.00050 0.00000 -0.00107 -0.00113 2.03727 A13 1.89906 0.00105 0.00000 -0.00221 -0.00220 1.89686 A14 2.34019 0.00162 0.00000 0.00045 0.00044 2.34064 A15 2.04387 -0.00268 0.00000 0.00175 0.00175 2.04562 A16 1.87138 0.00008 0.00000 0.00057 0.00025 1.87162 A17 2.12262 -0.00060 0.00000 -0.00616 -0.00701 2.11561 A18 2.19096 0.00124 0.00000 -0.00352 -0.00254 2.18842 A19 1.85999 0.00182 0.00000 0.00349 0.00327 1.86326 A20 2.22857 -0.00148 0.00000 -0.01881 -0.01810 2.21048 A21 2.08512 -0.00058 0.00000 0.01860 0.01819 2.10331 A22 1.90805 -0.00189 0.00000 -0.00101 -0.00093 1.90713 A23 2.35761 -0.00086 0.00000 0.00561 0.00557 2.36317 A24 2.01740 0.00275 0.00000 -0.00458 -0.00462 2.01277 A25 1.88457 -0.00101 0.00000 0.00114 0.00101 1.88558 A26 1.91737 -0.00193 0.00000 -0.05844 -0.05781 1.85957 A27 1.72081 0.00414 0.00000 0.03535 0.03480 1.75561 A28 1.90526 0.00254 0.00000 0.00976 0.01027 1.91553 A29 1.87489 0.00059 0.00000 -0.00795 -0.00817 1.86672 A30 1.98235 -0.00178 0.00000 0.00252 0.00249 1.98484 A31 1.85770 0.00002 0.00000 -0.00492 -0.00462 1.85308 A32 1.93845 -0.00163 0.00000 0.00345 0.00237 1.94082 A33 1.89996 0.00041 0.00000 -0.00389 -0.00342 1.89653 A34 1.70834 0.00376 0.00000 -0.03362 -0.03436 1.67398 A35 1.97716 0.00280 0.00000 -0.00343 -0.00341 1.97375 A36 1.95805 -0.00342 0.00000 -0.02257 -0.02206 1.93599 A37 1.87020 -0.00094 0.00000 0.01108 0.01088 1.88109 A38 1.89225 0.00101 0.00000 0.01079 0.00972 1.90197 A39 1.91020 -0.00040 0.00000 -0.00026 0.00014 1.91035 A40 1.85140 0.00085 0.00000 0.00518 0.00549 1.85688 A41 1.75511 -0.00194 0.00000 0.04748 0.04675 1.80186 D1 0.02785 0.00010 0.00000 -0.00040 -0.00038 0.02747 D2 2.99194 0.00034 0.00000 0.00400 0.00387 2.99580 D3 -2.95495 0.00035 0.00000 0.00953 0.00969 -2.94527 D4 0.00914 0.00059 0.00000 0.01393 0.01393 0.02307 D5 -2.93968 0.00074 0.00000 -0.01051 -0.01029 -2.94997 D6 0.59466 -0.00025 0.00000 0.00116 0.00140 0.59606 D7 0.04218 0.00052 0.00000 -0.02058 -0.02051 0.02167 D8 -2.70667 -0.00047 0.00000 -0.00891 -0.00882 -2.71549 D9 2.96951 0.00039 0.00000 -0.02820 -0.02840 2.94111 D10 -0.58281 0.00089 0.00000 0.00501 0.00479 -0.57802 D11 0.00652 0.00004 0.00000 -0.03230 -0.03235 -0.02583 D12 2.73739 0.00054 0.00000 0.00091 0.00084 2.73822 D13 0.48577 -0.00026 0.00000 -0.01490 -0.01464 0.47113 D14 2.63530 0.00057 0.00000 -0.02077 -0.02127 2.61403 D15 -1.62272 -0.00083 0.00000 -0.02005 -0.02018 -1.64290 D16 -3.05106 0.00016 0.00000 0.01634 0.01666 -3.03440 D17 -0.90153 0.00098 0.00000 0.01047 0.01003 -0.89150 D18 1.12364 -0.00042 0.00000 0.01119 0.01112 1.13475 D19 -2.81424 0.00212 0.00000 -0.02543 -0.02488 -2.83912 D20 1.46134 0.00049 0.00000 -0.02041 -0.02028 1.44106 D21 -0.64075 0.00066 0.00000 -0.01160 -0.01191 -0.65266 D22 0.70681 0.00112 0.00000 -0.01472 -0.01419 0.69262 D23 -1.30080 -0.00051 0.00000 -0.00970 -0.00960 -1.31039 D24 2.88031 -0.00034 0.00000 -0.00088 -0.00122 2.87908 D25 -0.05427 0.00074 0.00000 0.03274 0.03283 -0.02145 D26 -2.75720 -0.00111 0.00000 0.05239 0.05208 -2.70512 D27 3.07502 0.00089 0.00000 0.03134 0.03148 3.10650 D28 0.37209 -0.00096 0.00000 0.05099 0.05074 0.42283 D29 0.05459 -0.00079 0.00000 -0.02975 -0.02986 0.02473 D30 -3.07708 -0.00095 0.00000 -0.02862 -0.02877 -3.10585 D31 0.03154 -0.00042 0.00000 -0.02194 -0.02202 0.00952 D32 -2.61185 0.00006 0.00000 -0.03573 -0.03572 -2.64757 D33 2.71257 0.00092 0.00000 -0.04335 -0.04369 2.66888 D34 0.06918 0.00139 0.00000 -0.05715 -0.05739 0.01179 D35 -2.26196 -0.00035 0.00000 -0.04068 -0.04110 -2.30306 D36 1.40152 -0.00212 0.00000 -0.01814 -0.01858 1.38294 D37 0.00092 -0.00005 0.00000 0.00448 0.00446 0.00539 D38 -3.12192 0.00025 0.00000 0.00317 0.00300 -3.11892 D39 2.69321 -0.00087 0.00000 0.00463 0.00513 2.69835 D40 -0.42964 -0.00057 0.00000 0.00332 0.00367 -0.42597 D41 -1.10960 -0.00007 0.00000 -0.05454 -0.05467 -1.16428 D42 2.58596 -0.00006 0.00000 -0.06437 -0.06452 2.52144 D43 -0.03507 0.00057 0.00000 0.01601 0.01614 -0.01893 D44 3.09185 0.00031 0.00000 0.01715 0.01739 3.10924 D45 0.15999 -0.00443 0.00000 0.04448 0.04325 0.20324 D46 -0.55454 -0.00546 0.00000 0.06623 0.06704 -0.48750 D47 0.73246 -0.00246 0.00000 -0.02559 -0.02498 0.70748 D48 2.75113 -0.00050 0.00000 -0.03264 -0.03193 2.71920 D49 -1.46653 -0.00088 0.00000 -0.03838 -0.03751 -1.50404 D50 0.10654 -0.00085 0.00000 0.01771 0.01772 0.12425 D51 -2.07884 0.00084 0.00000 0.04128 0.04141 -2.03744 D52 2.19225 -0.00050 0.00000 0.02935 0.02940 2.22165 D53 2.26202 -0.00008 0.00000 0.03521 0.03515 2.29717 D54 0.07664 0.00161 0.00000 0.05878 0.05884 0.13548 D55 -1.93545 0.00027 0.00000 0.04685 0.04683 -1.88862 D56 -1.98134 -0.00074 0.00000 0.02886 0.02883 -1.95251 D57 2.11647 0.00095 0.00000 0.05243 0.05252 2.16898 D58 0.10437 -0.00039 0.00000 0.04051 0.04051 0.14488 D59 -0.44523 -0.00498 0.00000 -0.02719 -0.02766 -0.47289 D60 1.75136 -0.00304 0.00000 -0.03951 -0.04035 1.71102 D61 -2.48173 -0.00256 0.00000 -0.03172 -0.03232 -2.51404 Item Value Threshold Converged? Maximum Force 0.006392 0.000450 NO RMS Force 0.001676 0.000300 NO Maximum Displacement 0.209357 0.001800 NO RMS Displacement 0.043858 0.001200 NO Predicted change in Energy=-8.601906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.380704 0.961227 0.699341 2 6 0 -1.376285 0.989872 -0.695051 3 6 0 -0.186669 1.308942 -1.343668 4 6 0 -0.201671 1.286445 1.367826 5 1 0 -2.239220 0.537955 1.242314 6 1 0 -2.241828 0.608622 -1.257807 7 1 0 -0.098335 1.156278 -2.432397 8 1 0 -0.107480 1.103710 2.450426 9 6 0 0.022540 -1.481981 1.134891 10 6 0 0.951712 -0.418328 0.651742 11 6 0 0.936741 -0.459031 -0.755827 12 6 0 -0.010176 -1.536965 -1.143267 13 8 0 -0.552086 -2.119665 0.019101 14 1 0 1.788588 -0.074317 1.266756 15 1 0 1.749301 -0.167458 -1.425365 16 8 0 -0.394333 -2.018723 -2.196297 17 8 0 -0.304216 -1.887422 2.239051 18 6 0 0.698537 2.316895 0.782086 19 1 0 1.715702 2.237960 1.244562 20 1 0 0.291076 3.322349 1.089174 21 6 0 0.779305 2.267322 -0.738475 22 1 0 1.831071 2.020107 -1.039980 23 1 0 0.559843 3.288385 -1.159154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394693 0.000000 3 C 2.391759 1.392012 0.000000 4 C 1.393829 2.392308 2.711630 0.000000 5 H 1.100467 2.168471 3.390382 2.174304 0.000000 6 H 2.167093 1.100550 2.172900 3.393469 2.501121 7 H 3.389734 2.163150 1.102923 3.803856 4.297582 8 H 2.169724 3.393649 3.800466 1.101947 2.514743 9 C 2.850976 3.378676 3.738486 2.787241 3.034343 10 C 2.710278 3.035860 2.874201 2.179294 3.383090 11 C 3.083051 2.730037 2.175623 2.975327 3.882432 12 C 3.393305 2.907242 2.858408 3.783372 3.868452 13 O 3.262090 3.295229 3.707562 3.680141 3.377220 14 H 3.382118 3.872674 3.553781 2.413093 4.074151 15 H 3.947815 3.412046 2.436065 3.704328 4.849992 16 O 4.270568 3.502800 3.441431 4.864589 4.665217 17 O 3.412380 4.247011 4.802753 3.292868 3.258861 18 C 2.483531 2.871900 2.513641 1.488386 3.465091 19 H 3.393383 3.857487 3.343804 2.144037 4.304815 20 H 2.919198 3.376981 3.193865 2.113138 3.765462 21 C 2.904968 2.506059 1.489247 2.522090 4.003215 22 H 3.802889 3.386369 2.160847 3.235403 4.896214 23 H 3.554629 3.040912 2.123563 3.312596 4.600724 6 7 8 9 10 6 H 0.000000 7 H 2.504825 0.000000 8 H 4.307151 4.883115 0.000000 9 C 3.901664 4.438532 2.904021 0.000000 10 C 3.860013 3.618549 2.583361 1.492700 0.000000 11 C 3.390452 2.547841 3.716533 2.336024 1.408237 12 C 3.097892 2.987170 4.460635 2.279056 2.323496 13 O 3.453878 4.116738 4.061916 1.407772 2.357157 14 H 4.804589 4.331117 2.526637 2.262263 1.094051 15 H 4.069335 2.485991 4.481659 3.356276 2.239075 16 O 3.346183 3.197497 5.605703 3.399807 3.533331 17 O 4.713024 5.579330 3.005039 1.220787 2.501029 18 C 3.965489 3.509265 2.214687 3.874649 2.750006 19 H 4.957684 4.240376 2.462646 4.088617 2.826832 20 H 4.391837 4.152706 2.633289 4.812047 3.823670 21 C 3.485431 2.207723 3.508485 4.259045 3.029049 22 H 4.316045 2.531331 4.096425 4.501719 3.095345 23 H 3.878172 2.569091 4.271673 5.320501 4.143986 11 12 13 14 15 11 C 0.000000 12 C 1.486171 0.000000 13 O 2.361107 1.408653 0.000000 14 H 2.228114 3.344115 3.349454 0.000000 15 H 1.092497 2.247419 3.345740 2.694019 0.000000 16 O 2.505863 1.220057 2.223300 4.531953 2.935419 17 O 3.542538 3.413115 2.245786 2.934712 4.539070 18 C 3.182402 4.365948 4.672180 2.672266 3.485535 19 H 3.447042 4.788574 5.062955 2.313532 3.593838 20 H 4.256730 5.356070 5.609946 3.716371 4.541815 21 C 2.730950 3.906371 4.646738 3.243898 2.709403 22 H 2.650791 4.006698 4.892729 3.115999 2.222757 23 H 3.787856 4.858928 5.645500 4.324652 3.664496 16 17 18 19 20 16 O 0.000000 17 O 4.438206 0.000000 18 C 5.372403 4.561200 0.000000 19 H 5.866098 4.699772 1.120151 0.000000 20 H 6.308023 5.368269 1.127504 1.797110 0.000000 21 C 4.676842 5.225091 1.523512 2.193202 2.166045 22 H 4.754118 5.529944 2.165789 2.297803 2.932698 23 H 5.491039 6.251670 2.175188 2.866575 2.264590 21 22 23 21 C 0.000000 22 H 1.121709 0.000000 23 H 1.125924 1.799653 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.845873 -0.668229 1.434315 2 6 0 0.826767 0.726333 1.433509 3 6 0 1.265497 1.390546 0.291567 4 6 0 1.334809 -1.320171 0.303531 5 1 0 0.340372 -1.229013 2.234950 6 1 0 0.323990 1.272028 2.246308 7 1 0 1.087268 2.473783 0.185401 8 1 0 1.202297 -2.407976 0.187741 9 6 0 -1.392221 -1.181101 -0.255644 10 6 0 -0.240821 -0.657902 -1.048546 11 6 0 -0.331529 0.747375 -1.038536 12 6 0 -1.529258 1.093684 -0.229697 13 8 0 -2.133085 -0.090231 0.237252 14 1 0 0.223334 -1.257219 -1.837422 15 1 0 0.033380 1.429950 -1.809563 16 8 0 -2.090134 2.127975 0.093101 17 8 0 -1.796069 -2.299863 0.019307 18 6 0 2.446217 -0.695701 -0.464652 19 1 0 2.507466 -1.156267 -1.483899 20 1 0 3.404683 -0.969955 0.062029 21 6 0 2.354450 0.822606 -0.550741 22 1 0 2.226642 1.119958 -1.624742 23 1 0 3.326165 1.277021 -0.208715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2575007 0.8605075 0.6535941 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 468.8407986789 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 -0.012186 0.002427 -0.001926 Ang= -1.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.506855876603E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001983366 -0.000267509 0.006447300 2 6 0.001974234 0.000477888 -0.005255049 3 6 -0.000852827 -0.000034960 -0.004644979 4 6 -0.004312420 0.000559427 -0.002436645 5 1 -0.000087605 -0.000093196 0.000349150 6 1 0.000176879 -0.000086194 -0.000532222 7 1 -0.000340327 0.000624444 -0.000062917 8 1 0.000179915 -0.000480492 -0.000328450 9 6 0.003498783 0.002971343 -0.000945779 10 6 0.003432011 -0.003623858 -0.000351498 11 6 -0.001675142 0.000765947 0.006501800 12 6 -0.001769899 -0.001655718 -0.001274288 13 8 -0.000450468 -0.001089831 0.004385601 14 1 -0.001637664 0.000094950 0.000372032 15 1 -0.000860000 0.001345110 0.000044288 16 8 0.000350988 0.000707508 -0.002650950 17 8 -0.001072746 -0.000876587 -0.001781549 18 6 -0.001001770 0.002454028 0.001602501 19 1 0.001858233 -0.000440952 -0.001735052 20 1 0.000269780 0.000113312 0.000195234 21 6 0.000702850 -0.000596936 0.003547147 22 1 -0.000042111 -0.000674589 -0.002016142 23 1 -0.000324059 -0.000193135 0.000570469 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501800 RMS 0.002083464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006560847 RMS 0.001660460 Search for a saddle point. Step number 37 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 18 19 20 21 25 26 33 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11134 0.00101 0.00460 0.00597 0.00849 Eigenvalues --- 0.01213 0.01455 0.01832 0.02149 0.02473 Eigenvalues --- 0.02576 0.02861 0.02951 0.03384 0.03507 Eigenvalues --- 0.04203 0.04742 0.04910 0.05439 0.05827 Eigenvalues --- 0.05965 0.05981 0.06247 0.08364 0.09108 Eigenvalues --- 0.09833 0.10333 0.10841 0.12489 0.13635 Eigenvalues --- 0.13717 0.14537 0.15251 0.15655 0.17865 Eigenvalues --- 0.19663 0.22845 0.25513 0.27732 0.29166 Eigenvalues --- 0.33568 0.34882 0.37731 0.39036 0.39432 Eigenvalues --- 0.39825 0.39857 0.40229 0.40855 0.41147 Eigenvalues --- 0.42045 0.42531 0.43494 0.46301 0.51653 Eigenvalues --- 0.67515 0.79431 0.83232 0.96353 0.98836 Eigenvalues --- 1.17058 1.46377 1.46951 Eigenvectors required to have negative eigenvalues: D32 D42 D33 D10 D6 1 -0.23279 -0.22740 0.22625 0.19792 -0.19705 R1 D35 D40 D13 D39 1 0.19318 0.19297 0.18712 -0.18650 0.18416 RFO step: Lambda0=1.781092264D-04 Lambda=-1.46896420D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03158957 RMS(Int)= 0.00078302 Iteration 2 RMS(Cart)= 0.00242394 RMS(Int)= 0.00014671 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00014670 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014670 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63559 0.00588 0.00000 0.00452 0.00458 2.64017 R2 2.63396 -0.00203 0.00000 -0.00047 -0.00043 2.63353 R3 2.07958 0.00028 0.00000 0.00021 0.00021 2.07979 R4 2.63052 -0.00179 0.00000 0.00229 0.00230 2.63282 R5 2.07974 0.00016 0.00000 0.00025 0.00025 2.07998 R6 2.08422 -0.00005 0.00000 -0.00101 -0.00101 2.08322 R7 2.81427 0.00031 0.00000 0.00286 0.00282 2.81709 R8 2.08238 -0.00023 0.00000 0.00056 0.00056 2.08294 R9 2.81264 0.00117 0.00000 0.00283 0.00282 2.81546 R10 2.82079 -0.00201 0.00000 -0.00748 -0.00750 2.81330 R11 2.66030 -0.00055 0.00000 0.00338 0.00340 2.66371 R12 2.30695 -0.00103 0.00000 -0.00038 -0.00038 2.30657 R13 2.66118 -0.00269 0.00000 0.00140 0.00113 2.66231 R14 2.06746 -0.00219 0.00000 -0.00220 -0.00241 2.06505 R15 2.80846 0.00167 0.00000 0.00653 0.00653 2.81499 R16 2.06452 0.00201 0.00000 0.00159 0.00152 2.06604 R17 2.66197 0.00201 0.00000 0.00086 0.00089 2.66286 R18 2.30557 0.00190 0.00000 0.00097 0.00097 2.30655 R19 4.37194 0.00122 0.00000 -0.08006 -0.08012 4.29182 R20 4.20040 -0.00023 0.00000 -0.04500 -0.04490 4.15550 R21 2.11678 0.00248 0.00000 0.00315 0.00329 2.12007 R22 2.13067 0.00006 0.00000 -0.00178 -0.00178 2.12889 R23 2.87902 -0.00007 0.00000 -0.00160 -0.00143 2.87759 R24 2.11972 -0.00087 0.00000 0.00179 0.00181 2.12154 R25 2.12769 -0.00033 0.00000 -0.00018 -0.00018 2.12751 A1 2.06239 -0.00031 0.00000 -0.00084 -0.00082 2.06157 A2 2.09863 0.00034 0.00000 0.00253 0.00253 2.10117 A3 2.10950 -0.00002 0.00000 -0.00125 -0.00127 2.10823 A4 2.06380 -0.00002 0.00000 0.00070 0.00071 2.06451 A5 2.09627 0.00068 0.00000 0.00375 0.00378 2.10005 A6 2.10977 -0.00064 0.00000 -0.00412 -0.00413 2.10564 A7 2.09056 0.00065 0.00000 0.00183 0.00182 2.09239 A8 2.10886 -0.00153 0.00000 -0.00931 -0.00951 2.09935 A9 2.02447 0.00082 0.00000 0.00260 0.00270 2.02717 A10 2.09994 -0.00031 0.00000 -0.00397 -0.00393 2.09601 A11 2.07649 0.00101 0.00000 0.00818 0.00800 2.08449 A12 2.03727 -0.00043 0.00000 -0.00520 -0.00506 2.03221 A13 1.89686 0.00178 0.00000 0.00620 0.00614 1.90300 A14 2.34064 0.00141 0.00000 0.01169 0.01172 2.35235 A15 2.04562 -0.00319 0.00000 -0.01786 -0.01783 2.02779 A16 1.87162 -0.00066 0.00000 -0.00431 -0.00424 1.86738 A17 2.11561 -0.00022 0.00000 -0.00819 -0.00791 2.10771 A18 2.18842 0.00146 0.00000 0.00982 0.00944 2.19786 A19 1.86326 0.00169 0.00000 0.00439 0.00441 1.86767 A20 2.21048 -0.00106 0.00000 -0.00593 -0.00615 2.20433 A21 2.10331 -0.00083 0.00000 -0.00286 -0.00274 2.10057 A22 1.90713 -0.00202 0.00000 -0.00474 -0.00478 1.90235 A23 2.36317 -0.00129 0.00000 -0.01176 -0.01175 2.35143 A24 2.01277 0.00330 0.00000 0.01653 0.01654 2.02932 A25 1.88558 -0.00078 0.00000 -0.00143 -0.00144 1.88415 A26 1.85957 -0.00129 0.00000 -0.01605 -0.01640 1.84317 A27 1.75561 0.00450 0.00000 0.04668 0.04698 1.80259 A28 1.91553 0.00277 0.00000 0.00874 0.00861 1.92414 A29 1.86672 0.00048 0.00000 0.00493 0.00506 1.87178 A30 1.98484 -0.00190 0.00000 -0.00411 -0.00443 1.98041 A31 1.85308 -0.00018 0.00000 0.00515 0.00496 1.85804 A32 1.94082 -0.00157 0.00000 -0.01831 -0.01789 1.92293 A33 1.89653 0.00055 0.00000 0.00517 0.00514 1.90168 A34 1.67398 0.00526 0.00000 0.03418 0.03449 1.70847 A35 1.97375 0.00300 0.00000 0.00862 0.00842 1.98218 A36 1.93599 -0.00231 0.00000 -0.01662 -0.01678 1.91921 A37 1.88109 -0.00157 0.00000 -0.00203 -0.00188 1.87920 A38 1.90197 0.00039 0.00000 0.01478 0.01519 1.91716 A39 1.91035 -0.00031 0.00000 -0.00603 -0.00611 1.90424 A40 1.85688 0.00066 0.00000 0.00054 0.00038 1.85727 A41 1.80186 -0.00114 0.00000 -0.02855 -0.02825 1.77361 D1 0.02747 0.00041 0.00000 -0.01218 -0.01215 0.01532 D2 2.99580 0.00045 0.00000 -0.01045 -0.01029 2.98552 D3 -2.94527 0.00039 0.00000 -0.01489 -0.01500 -2.96027 D4 0.02307 0.00043 0.00000 -0.01316 -0.01314 0.00993 D5 -2.94997 0.00065 0.00000 -0.00233 -0.00252 -2.95249 D6 0.59606 0.00000 0.00000 0.00155 0.00135 0.59741 D7 0.02167 0.00070 0.00000 0.00077 0.00073 0.02240 D8 -2.71549 0.00006 0.00000 0.00465 0.00460 -2.71088 D9 2.94111 0.00073 0.00000 0.01184 0.01203 2.95314 D10 -0.57802 0.00071 0.00000 -0.00251 -0.00227 -0.58029 D11 -0.02583 0.00055 0.00000 0.00928 0.00935 -0.01648 D12 2.73822 0.00053 0.00000 -0.00507 -0.00496 2.73327 D13 0.47113 -0.00024 0.00000 0.03458 0.03454 0.50567 D14 2.61403 0.00072 0.00000 0.04770 0.04781 2.66184 D15 -1.64290 -0.00066 0.00000 0.03812 0.03821 -1.60469 D16 -3.03440 -0.00027 0.00000 0.02071 0.02069 -3.01371 D17 -0.89150 0.00069 0.00000 0.03383 0.03397 -0.85753 D18 1.13475 -0.00069 0.00000 0.02424 0.02437 1.15912 D19 -2.83912 0.00162 0.00000 0.05195 0.05177 -2.78735 D20 1.44106 0.00018 0.00000 0.03887 0.03876 1.47981 D21 -0.65266 0.00031 0.00000 0.03152 0.03157 -0.62108 D22 0.69262 0.00099 0.00000 0.05556 0.05539 0.74801 D23 -1.31039 -0.00045 0.00000 0.04247 0.04238 -1.26802 D24 2.87908 -0.00032 0.00000 0.03513 0.03519 2.91427 D25 -0.02145 0.00020 0.00000 0.00419 0.00417 -0.01728 D26 -2.70512 -0.00135 0.00000 0.00646 0.00652 -2.69860 D27 3.10650 0.00067 0.00000 0.00722 0.00720 3.11371 D28 0.42283 -0.00088 0.00000 0.00950 0.00956 0.43239 D29 0.02473 -0.00025 0.00000 -0.00367 -0.00365 0.02108 D30 -3.10585 -0.00067 0.00000 -0.00634 -0.00628 -3.11213 D31 0.00952 -0.00008 0.00000 -0.00291 -0.00290 0.00662 D32 -2.64757 0.00044 0.00000 0.00668 0.00669 -2.64088 D33 2.66888 0.00095 0.00000 -0.01158 -0.01151 2.65737 D34 0.01179 0.00147 0.00000 -0.00199 -0.00193 0.00987 D35 -2.30306 -0.00139 0.00000 -0.07438 -0.07433 -2.37739 D36 1.38294 -0.00254 0.00000 -0.06655 -0.06649 1.31645 D37 0.00539 -0.00009 0.00000 0.00069 0.00070 0.00609 D38 -3.11892 0.00011 0.00000 -0.00104 -0.00099 -3.11992 D39 2.69835 -0.00071 0.00000 -0.00939 -0.00951 2.68883 D40 -0.42597 -0.00051 0.00000 -0.01113 -0.01121 -0.43717 D41 -1.16428 0.00068 0.00000 -0.03792 -0.03790 -1.20217 D42 2.52144 0.00067 0.00000 -0.02872 -0.02869 2.49275 D43 -0.01893 0.00025 0.00000 0.00203 0.00200 -0.01693 D44 3.10924 0.00005 0.00000 0.00311 0.00308 3.11232 D45 0.20324 -0.00405 0.00000 0.06183 0.06216 0.26540 D46 -0.48750 -0.00656 0.00000 0.05149 0.05142 -0.43608 D47 0.70748 -0.00208 0.00000 -0.06161 -0.06195 0.64554 D48 2.71920 -0.00026 0.00000 -0.04880 -0.04901 2.67019 D49 -1.50404 -0.00054 0.00000 -0.04934 -0.04950 -1.55353 D50 0.12425 -0.00044 0.00000 -0.04740 -0.04742 0.07683 D51 -2.03744 0.00016 0.00000 -0.04295 -0.04303 -2.08047 D52 2.22165 -0.00068 0.00000 -0.04853 -0.04859 2.17306 D53 2.29717 0.00054 0.00000 -0.05352 -0.05342 2.24375 D54 0.13548 0.00114 0.00000 -0.04907 -0.04903 0.08645 D55 -1.88862 0.00030 0.00000 -0.05465 -0.05459 -1.94321 D56 -1.95251 -0.00024 0.00000 -0.05460 -0.05455 -2.00706 D57 2.16898 0.00036 0.00000 -0.05015 -0.05016 2.11882 D58 0.14488 -0.00047 0.00000 -0.05573 -0.05572 0.08917 D59 -0.47289 -0.00539 0.00000 -0.06086 -0.06041 -0.53329 D60 1.71102 -0.00289 0.00000 -0.05085 -0.05063 1.66039 D61 -2.51404 -0.00270 0.00000 -0.05003 -0.04972 -2.56377 Item Value Threshold Converged? Maximum Force 0.006561 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.105246 0.001800 NO RMS Displacement 0.031628 0.001200 NO Predicted change in Energy=-7.132995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.384092 0.966792 0.683900 2 6 0 -1.375669 0.987686 -0.713034 3 6 0 -0.184415 1.306440 -1.361414 4 6 0 -0.203470 1.284604 1.352672 5 1 0 -2.248019 0.557693 1.229375 6 1 0 -2.237472 0.603494 -1.279769 7 1 0 -0.095257 1.159186 -2.450281 8 1 0 -0.117912 1.107847 2.437283 9 6 0 0.034544 -1.504259 1.153854 10 6 0 0.942966 -0.420063 0.689508 11 6 0 0.918178 -0.437168 -0.719003 12 6 0 -0.013232 -1.526403 -1.125244 13 8 0 -0.536540 -2.137651 0.031546 14 1 0 1.775597 -0.083559 1.312123 15 1 0 1.727860 -0.125783 -1.384411 16 8 0 -0.386122 -1.983749 -2.193693 17 8 0 -0.294161 -1.942202 2.244719 18 6 0 0.715140 2.303905 0.772222 19 1 0 1.746246 2.184513 1.197913 20 1 0 0.346770 3.314593 1.106812 21 6 0 0.768599 2.275679 -0.749332 22 1 0 1.814666 2.051667 -1.089842 23 1 0 0.517207 3.298916 -1.145921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397115 0.000000 3 C 2.395390 1.393229 0.000000 4 C 1.393603 2.393606 2.714241 0.000000 5 H 1.100579 2.172289 3.395772 2.173426 0.000000 6 H 2.171690 1.100680 2.171599 3.395706 2.509584 7 H 3.394290 2.164924 1.102390 3.806559 4.305351 8 H 2.167363 3.394244 3.804466 1.102245 2.509794 9 C 2.887815 3.418152 3.778166 2.806053 3.076921 10 C 2.708985 3.053678 2.908278 2.158702 3.380806 11 C 3.039686 2.700367 2.160688 2.917951 3.848471 12 C 3.371688 2.889083 2.847820 3.752069 3.857714 13 O 3.283516 3.320583 3.731768 3.683496 3.410108 14 H 3.388442 3.896063 3.594655 2.406288 4.075235 15 H 3.893054 3.364885 2.389264 3.634673 4.806935 16 O 4.240540 3.464244 3.399812 4.826200 4.652202 17 O 3.476543 4.301419 4.854886 3.349067 3.331360 18 C 2.490471 2.882690 2.521217 1.489880 3.469662 19 H 3.397951 3.851034 3.323946 2.152947 4.312967 20 H 2.947356 3.419522 3.225984 2.117561 3.787934 21 C 2.898520 2.501626 1.490739 2.519042 3.995841 22 H 3.815124 3.384122 2.150683 3.259929 4.910818 23 H 3.521646 3.018635 2.123364 3.289346 4.561010 6 7 8 9 10 6 H 0.000000 7 H 2.503593 0.000000 8 H 4.308524 4.887886 0.000000 9 C 3.940456 4.483366 2.914366 0.000000 10 C 3.878260 3.664724 2.552389 1.488733 0.000000 11 C 3.369801 2.563731 3.663700 2.329610 1.408833 12 C 3.083437 2.995804 4.431910 2.279705 2.330585 13 O 3.482326 4.150100 4.061537 1.409574 2.360500 14 H 4.826455 4.381802 2.504159 2.252710 1.092776 15 H 4.033193 2.472039 4.419735 3.348178 2.236917 16 O 3.310072 3.166777 5.574571 3.407776 3.538988 17 O 4.762252 5.630382 3.061200 1.220586 2.503213 18 C 3.977434 3.514491 2.212907 3.887282 2.734730 19 H 4.950609 4.213282 2.484016 4.066805 2.772643 20 H 4.441186 4.182592 2.618360 4.829185 3.804898 21 C 3.480521 2.210437 3.507742 4.295216 3.060668 22 H 4.307331 2.509008 4.131134 4.565918 3.167869 23 H 3.856355 2.579712 4.247766 5.347188 4.169038 11 12 13 14 15 11 C 0.000000 12 C 1.489627 0.000000 13 O 2.360333 1.409126 0.000000 14 H 2.232864 3.349995 3.347410 0.000000 15 H 1.093303 2.249513 3.343659 2.697286 0.000000 16 O 2.503562 1.220572 2.235621 4.535912 2.928463 17 O 3.538156 3.407119 2.234969 2.933972 4.534152 18 C 3.127053 4.336146 4.673620 2.667592 3.402947 19 H 3.351638 4.718444 5.025199 2.271136 3.464996 20 H 4.211392 5.342932 5.627024 3.692037 4.466518 21 C 2.717137 3.899795 4.668045 3.290843 2.662804 22 H 2.671238 4.018090 4.933160 3.214055 2.198998 23 H 3.781714 4.854431 5.661544 4.366539 3.640209 16 17 18 19 20 16 O 0.000000 17 O 4.439560 0.000000 18 C 5.328546 4.606122 0.000000 19 H 5.781383 4.721106 1.121894 0.000000 20 H 6.285132 5.416597 1.126560 1.801087 0.000000 21 C 4.643521 5.280561 1.522755 2.180795 2.168537 22 H 4.727212 5.614040 2.177123 2.292630 2.928309 23 H 5.460804 6.294766 2.169907 2.871583 2.259225 21 22 23 21 C 0.000000 22 H 1.122669 0.000000 23 H 1.125831 1.800604 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830965 -0.658259 1.449234 2 6 0 0.857230 0.738326 1.421092 3 6 0 1.317965 1.366884 0.266222 4 6 0 1.285239 -1.346505 0.325809 5 1 0 0.319927 -1.189117 2.266732 6 1 0 0.374768 1.319463 2.221720 7 1 0 1.185924 2.454354 0.142771 8 1 0 1.116451 -2.432129 0.237068 9 6 0 -1.454630 -1.147931 -0.246571 10 6 0 -0.268276 -0.699795 -1.026355 11 6 0 -0.283665 0.708955 -1.026250 12 6 0 -1.474952 1.131668 -0.238127 13 8 0 -2.148019 -0.015684 0.226847 14 1 0 0.163176 -1.336270 -1.802827 15 1 0 0.124273 1.360736 -1.803475 16 8 0 -1.970074 2.206621 0.060414 17 8 0 -1.932195 -2.232750 0.044856 18 6 0 2.408754 -0.782360 -0.473688 19 1 0 2.411893 -1.224560 -1.504753 20 1 0 3.367171 -1.112250 0.017990 21 6 0 2.392028 0.738163 -0.554390 22 1 0 2.295557 1.061956 -1.625014 23 1 0 3.379227 1.137440 -0.189000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2579111 0.8592868 0.6516318 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 468.7356153008 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.008490 -0.000122 0.019341 Ang= 2.42 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) = -0.513981562372E-01 A.U. after 15 cycles NFock= 14 Conv=0.32D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000387779 0.000064373 -0.000412444 2 6 -0.000206349 -0.000106321 0.000390599 3 6 0.000256034 -0.000378158 0.000216895 4 6 0.000224270 -0.000533658 0.000181194 5 1 0.000018395 -0.000015900 -0.000049942 6 1 -0.000033476 0.000032751 0.000015261 7 1 0.000029575 -0.000004947 -0.000021771 8 1 -0.000144839 0.000132674 0.000079256 9 6 -0.000162575 -0.000352727 -0.000265119 10 6 -0.000299158 0.000115612 -0.000068646 11 6 -0.000197722 0.000466780 -0.000828475 12 6 0.000261378 -0.000075781 0.000358859 13 8 0.000495690 0.000085384 -0.000059552 14 1 -0.000119907 0.000077747 0.000216529 15 1 0.000198145 -0.000475110 0.000283088 16 8 -0.000193146 0.000133706 0.000207304 17 8 -0.000112314 0.000103930 0.000063233 18 6 -0.000001227 0.000526451 0.000068119 19 1 0.000162858 -0.000311580 -0.000326604 20 1 0.000209007 0.000030228 0.000148372 21 6 0.000087921 0.000226217 -0.000056646 22 1 0.000057845 0.000260135 -0.000202535 23 1 -0.000142627 -0.000001805 0.000063026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000828475 RMS 0.000248268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000624176 RMS 0.000152154 Search for a saddle point. Step number 38 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 17 18 19 21 22 24 25 26 27 28 32 33 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11216 0.00075 0.00514 0.00620 0.00966 Eigenvalues --- 0.01215 0.01456 0.01859 0.02147 0.02472 Eigenvalues --- 0.02578 0.02870 0.02978 0.03385 0.03511 Eigenvalues --- 0.04196 0.04752 0.04905 0.05456 0.05825 Eigenvalues --- 0.05964 0.05995 0.06252 0.08381 0.09127 Eigenvalues --- 0.09835 0.10344 0.10863 0.12490 0.13660 Eigenvalues --- 0.13729 0.14528 0.15252 0.15705 0.17903 Eigenvalues --- 0.19687 0.22878 0.25731 0.27754 0.29200 Eigenvalues --- 0.33609 0.35197 0.37767 0.39095 0.39434 Eigenvalues --- 0.39838 0.39862 0.40253 0.40857 0.41150 Eigenvalues --- 0.42045 0.42570 0.43503 0.46310 0.51674 Eigenvalues --- 0.67577 0.79451 0.83316 0.96524 0.98835 Eigenvalues --- 1.17188 1.46393 1.46965 Eigenvectors required to have negative eigenvalues: D33 D32 D42 D35 D10 1 0.23201 -0.22706 -0.21781 0.19928 0.19695 R1 D6 D13 D40 D39 1 0.19601 -0.19542 -0.18699 0.18144 0.18048 RFO step: Lambda0=3.456480158D-06 Lambda=-2.66746150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04846663 RMS(Int)= 0.00175123 Iteration 2 RMS(Cart)= 0.00361821 RMS(Int)= 0.00039228 Iteration 3 RMS(Cart)= 0.00000689 RMS(Int)= 0.00039226 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64017 -0.00038 0.00000 0.00098 0.00114 2.64130 R2 2.63353 0.00029 0.00000 -0.00193 -0.00189 2.63164 R3 2.07979 -0.00003 0.00000 -0.00001 -0.00001 2.07978 R4 2.63282 0.00029 0.00000 -0.00141 -0.00129 2.63153 R5 2.07998 0.00001 0.00000 -0.00009 -0.00009 2.07989 R6 2.08322 0.00002 0.00000 0.00026 0.00026 2.08348 R7 2.81709 0.00020 0.00000 -0.00016 -0.00017 2.81692 R8 2.08294 0.00005 0.00000 0.00044 0.00044 2.08338 R9 2.81546 0.00047 0.00000 0.00227 0.00216 2.81762 R10 2.81330 0.00006 0.00000 0.00118 0.00110 2.81440 R11 2.66371 -0.00039 0.00000 -0.00201 -0.00183 2.66187 R12 2.30657 0.00005 0.00000 -0.00010 -0.00010 2.30647 R13 2.66231 0.00016 0.00000 -0.00101 -0.00166 2.66065 R14 2.06505 0.00013 0.00000 0.00102 0.00071 2.06576 R15 2.81499 -0.00022 0.00000 -0.00113 -0.00119 2.81380 R16 2.06604 -0.00025 0.00000 -0.00184 -0.00203 2.06402 R17 2.66286 -0.00029 0.00000 -0.00116 -0.00096 2.66190 R18 2.30655 -0.00017 0.00000 -0.00007 -0.00007 2.30648 R19 4.29182 -0.00017 0.00000 -0.10355 -0.10348 4.18834 R20 4.15550 0.00010 0.00000 0.06191 0.06192 4.21743 R21 2.12007 -0.00012 0.00000 0.00083 0.00105 2.12112 R22 2.12889 0.00000 0.00000 -0.00101 -0.00101 2.12788 R23 2.87759 0.00009 0.00000 -0.00014 0.00012 2.87771 R24 2.12154 0.00017 0.00000 -0.00032 -0.00026 2.12128 R25 2.12751 0.00001 0.00000 0.00105 0.00105 2.12856 A1 2.06157 -0.00006 0.00000 0.00253 0.00232 2.06389 A2 2.10117 -0.00001 0.00000 -0.00200 -0.00187 2.09930 A3 2.10823 0.00006 0.00000 -0.00091 -0.00082 2.10741 A4 2.06451 0.00006 0.00000 -0.00064 -0.00078 2.06372 A5 2.10005 -0.00006 0.00000 -0.00069 -0.00061 2.09944 A6 2.10564 0.00001 0.00000 0.00248 0.00254 2.10817 A7 2.09239 -0.00005 0.00000 0.00072 0.00087 2.09326 A8 2.09935 0.00012 0.00000 -0.00487 -0.00534 2.09401 A9 2.02717 -0.00009 0.00000 0.00052 0.00077 2.02794 A10 2.09601 -0.00004 0.00000 -0.00357 -0.00338 2.09263 A11 2.08449 0.00000 0.00000 0.01248 0.01188 2.09637 A12 2.03221 0.00001 0.00000 -0.00436 -0.00404 2.02817 A13 1.90300 -0.00010 0.00000 -0.00071 -0.00097 1.90202 A14 2.35235 0.00001 0.00000 -0.00070 -0.00057 2.35178 A15 2.02779 0.00009 0.00000 0.00143 0.00156 2.02935 A16 1.86738 0.00006 0.00000 0.00094 0.00109 1.86848 A17 2.10771 -0.00006 0.00000 -0.00428 -0.00331 2.10440 A18 2.19786 -0.00006 0.00000 0.00533 0.00425 2.20211 A19 1.86767 -0.00025 0.00000 -0.00140 -0.00122 1.86644 A20 2.20433 0.00012 0.00000 -0.00078 -0.00172 2.20261 A21 2.10057 0.00009 0.00000 0.00371 0.00452 2.10509 A22 1.90235 0.00019 0.00000 0.00142 0.00119 1.90354 A23 2.35143 0.00005 0.00000 0.00105 0.00117 2.35260 A24 2.02932 -0.00024 0.00000 -0.00241 -0.00230 2.02701 A25 1.88415 0.00010 0.00000 0.00014 0.00013 1.88428 A26 1.84317 0.00022 0.00000 -0.01576 -0.01730 1.82587 A27 1.80259 -0.00027 0.00000 0.02896 0.02784 1.83043 A28 1.92414 -0.00011 0.00000 -0.00312 -0.00315 1.92099 A29 1.87178 0.00002 0.00000 0.00345 0.00381 1.87560 A30 1.98041 0.00001 0.00000 0.00346 0.00223 1.98264 A31 1.85804 0.00000 0.00000 -0.00116 -0.00148 1.85655 A32 1.92293 0.00003 0.00000 -0.00641 -0.00537 1.91756 A33 1.90168 0.00006 0.00000 0.00390 0.00407 1.90575 A34 1.70847 -0.00040 0.00000 0.04658 0.04651 1.75497 A35 1.98218 -0.00018 0.00000 0.00114 0.00004 1.98222 A36 1.91921 0.00005 0.00000 0.00596 0.00593 1.92513 A37 1.87920 0.00013 0.00000 -0.00656 -0.00623 1.87297 A38 1.91716 0.00006 0.00000 0.00080 0.00169 1.91884 A39 1.90424 -0.00003 0.00000 0.00042 0.00060 1.90484 A40 1.85727 -0.00003 0.00000 -0.00217 -0.00244 1.85483 A41 1.77361 0.00007 0.00000 -0.02958 -0.02980 1.74381 D1 0.01532 -0.00009 0.00000 -0.01932 -0.01935 -0.00403 D2 2.98552 -0.00005 0.00000 -0.01157 -0.01142 2.97409 D3 -2.96027 -0.00002 0.00000 -0.01660 -0.01681 -2.97708 D4 0.00993 0.00001 0.00000 -0.00885 -0.00888 0.00105 D5 -2.95249 0.00001 0.00000 -0.00454 -0.00480 -2.95729 D6 0.59741 0.00008 0.00000 -0.01612 -0.01645 0.58096 D7 0.02240 -0.00007 0.00000 -0.00738 -0.00746 0.01494 D8 -2.71088 0.00001 0.00000 -0.01895 -0.01911 -2.73000 D9 2.95314 0.00001 0.00000 0.00800 0.00824 2.96138 D10 -0.58029 -0.00007 0.00000 -0.00249 -0.00220 -0.58250 D11 -0.01648 -0.00002 0.00000 0.00055 0.00059 -0.01589 D12 2.73327 -0.00010 0.00000 -0.00994 -0.00985 2.72342 D13 0.50567 0.00007 0.00000 0.06140 0.06124 0.56691 D14 2.66184 0.00007 0.00000 0.06782 0.06805 2.72990 D15 -1.60469 0.00013 0.00000 0.06474 0.06480 -1.53989 D16 -3.01371 0.00000 0.00000 0.05139 0.05127 -2.96245 D17 -0.85753 -0.00001 0.00000 0.05781 0.05807 -0.79946 D18 1.15912 0.00006 0.00000 0.05473 0.05482 1.21394 D19 -2.78735 0.00002 0.00000 0.08324 0.08299 -2.70436 D20 1.47981 0.00007 0.00000 0.08431 0.08427 1.56408 D21 -0.62108 -0.00003 0.00000 0.07493 0.07513 -0.54595 D22 0.74801 0.00011 0.00000 0.07208 0.07177 0.81978 D23 -1.26802 0.00015 0.00000 0.07315 0.07306 -1.19496 D24 2.91427 0.00006 0.00000 0.06377 0.06392 2.97819 D25 -0.01728 0.00005 0.00000 0.01661 0.01655 -0.00073 D26 -2.69860 0.00017 0.00000 0.01104 0.01123 -2.68737 D27 3.11371 0.00004 0.00000 0.01831 0.01823 3.13193 D28 0.43239 0.00016 0.00000 0.01274 0.01290 0.44529 D29 0.02108 -0.00008 0.00000 -0.01721 -0.01714 0.00393 D30 -3.11213 -0.00007 0.00000 -0.01855 -0.01846 -3.13059 D31 0.00662 0.00000 0.00000 -0.00924 -0.00921 -0.00259 D32 -2.64088 0.00008 0.00000 -0.01347 -0.01384 -2.65472 D33 2.65737 -0.00012 0.00000 -0.00665 -0.00614 2.65123 D34 0.00987 -0.00004 0.00000 -0.01089 -0.01077 -0.00090 D35 -2.37739 -0.00011 0.00000 -0.06946 -0.06986 -2.44725 D36 1.31645 0.00000 0.00000 -0.07418 -0.07479 1.24166 D37 0.00609 -0.00005 0.00000 -0.00099 -0.00098 0.00511 D38 -3.11992 -0.00011 0.00000 -0.00647 -0.00641 -3.12633 D39 2.68883 -0.00010 0.00000 0.00154 0.00134 2.69017 D40 -0.43717 -0.00017 0.00000 -0.00394 -0.00408 -0.44126 D41 -1.20217 -0.00008 0.00000 -0.06603 -0.06517 -1.26734 D42 2.49275 0.00009 0.00000 -0.06928 -0.06862 2.42413 D43 -0.01693 0.00008 0.00000 0.01141 0.01137 -0.00555 D44 3.11232 0.00013 0.00000 0.01578 0.01569 3.12800 D45 0.26540 0.00055 0.00000 0.10900 0.10989 0.37529 D46 -0.43608 0.00062 0.00000 0.10310 0.10256 -0.33352 D47 0.64554 -0.00006 0.00000 -0.06435 -0.06457 0.58096 D48 2.67019 -0.00009 0.00000 -0.06250 -0.06249 2.60770 D49 -1.55353 -0.00001 0.00000 -0.06192 -0.06133 -1.61486 D50 0.07683 -0.00005 0.00000 -0.09113 -0.09112 -0.01429 D51 -2.08047 -0.00004 0.00000 -0.10036 -0.10022 -2.18069 D52 2.17306 -0.00002 0.00000 -0.09844 -0.09858 2.07448 D53 2.24375 -0.00017 0.00000 -0.09765 -0.09776 2.14599 D54 0.08645 -0.00016 0.00000 -0.10688 -0.10686 -0.02041 D55 -1.94321 -0.00014 0.00000 -0.10495 -0.10523 -2.04843 D56 -2.00706 -0.00012 0.00000 -0.10041 -0.10024 -2.10730 D57 2.11882 -0.00012 0.00000 -0.10964 -0.10934 2.00949 D58 0.08917 -0.00009 0.00000 -0.10772 -0.10770 -0.01854 D59 -0.53329 0.00026 0.00000 -0.07035 -0.07013 -0.60342 D60 1.66039 0.00012 0.00000 -0.06413 -0.06465 1.59574 D61 -2.56377 0.00010 0.00000 -0.06444 -0.06444 -2.62821 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.201062 0.001800 NO RMS Displacement 0.048701 0.001200 NO Predicted change in Energy=-1.642374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387575 0.987669 0.698186 2 6 0 -1.384434 0.976032 -0.699479 3 6 0 -0.198940 1.291580 -1.358428 4 6 0 -0.203812 1.309401 1.357381 5 1 0 -2.252997 0.596707 1.254473 6 1 0 -2.247750 0.576747 -1.253233 7 1 0 -0.113193 1.127676 -2.445330 8 1 0 -0.123091 1.159374 2.446617 9 6 0 0.003809 -1.518906 1.139820 10 6 0 0.927498 -0.431813 0.711927 11 6 0 0.943345 -0.433676 -0.695938 12 6 0 0.031898 -1.524739 -1.138616 13 8 0 -0.518817 -2.152789 -0.004391 14 1 0 1.739174 -0.102347 1.365855 15 1 0 1.768256 -0.105574 -1.332206 16 8 0 -0.312712 -1.971280 -2.220999 17 8 0 -0.367969 -1.956173 2.216983 18 6 0 0.744828 2.289802 0.755683 19 1 0 1.784706 2.101385 1.133899 20 1 0 0.453167 3.312711 1.125182 21 6 0 0.739608 2.287332 -0.767124 22 1 0 1.780100 2.118976 -1.153273 23 1 0 0.426316 3.304081 -1.137004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397717 0.000000 3 C 2.394761 1.392545 0.000000 4 C 1.392604 2.394927 2.715872 0.000000 5 H 1.100573 2.171685 3.395475 2.172023 0.000000 6 H 2.171818 1.100630 2.172482 3.395552 2.507791 7 H 3.394900 2.164958 1.102530 3.808129 4.306882 8 H 2.164581 3.394483 3.808096 1.102478 2.504856 9 C 2.900674 3.396315 3.765791 2.844251 3.095503 10 C 2.715637 3.052724 2.919815 2.174466 3.386408 11 C 3.065451 2.721368 2.172606 2.927526 3.883605 12 C 3.420664 2.907351 2.834300 3.783902 3.930414 13 O 3.333291 3.319934 3.714757 3.733686 3.485950 14 H 3.377939 3.896849 3.622297 2.401728 4.054443 15 H 3.908573 3.392590 2.413003 3.622856 4.832658 16 O 4.293291 3.485722 3.376867 4.855876 4.736894 17 O 3.465912 4.258730 4.833222 3.380804 3.316165 18 C 2.499200 2.894347 2.521232 1.491021 3.478839 19 H 3.390217 3.830292 3.286689 2.152065 4.310642 20 H 2.996078 3.488013 3.267803 2.121035 3.836238 21 C 2.891568 2.497126 1.490648 2.521887 3.987575 22 H 3.839522 3.395074 2.154825 3.300713 4.937653 23 H 3.467548 2.981620 2.118993 3.255422 4.497528 6 7 8 9 10 6 H 0.000000 7 H 2.506183 0.000000 8 H 4.306102 4.892059 0.000000 9 C 3.897176 4.457733 2.982785 0.000000 10 C 3.867978 3.671964 2.577744 1.489317 0.000000 11 C 3.393320 2.571860 3.681133 2.330334 1.407956 12 C 3.102608 2.960381 4.481337 2.278616 2.328325 13 O 3.463984 4.109034 4.139380 1.408603 2.359385 14 H 4.818335 4.412408 2.495600 2.251493 1.093154 15 H 4.074322 2.509940 4.410985 3.349879 2.234231 16 O 3.342662 3.113465 5.623485 3.405867 3.536967 17 O 4.689527 5.595730 3.133581 1.220533 2.503418 18 C 3.990717 3.511868 2.211426 3.899093 2.728090 19 H 4.927841 4.166654 2.500060 4.034617 2.707389 20 H 4.520765 4.224180 2.591355 4.852491 3.797003 21 C 3.476594 2.210983 3.513498 4.320334 3.101072 22 H 4.314167 2.497327 4.183561 4.652706 3.272985 23 H 3.821320 2.596060 4.212357 5.350107 4.198409 11 12 13 14 15 11 C 0.000000 12 C 1.488998 0.000000 13 O 2.360403 1.408616 0.000000 14 H 2.234751 3.348188 3.343711 0.000000 15 H 1.092230 2.250876 3.344380 2.698219 0.000000 16 O 2.503540 1.220536 2.233556 4.535268 2.932786 17 O 3.538736 3.406769 2.235155 2.932770 4.537060 18 C 3.092563 4.318259 4.680932 2.661468 3.338340 19 H 3.237703 4.624438 4.969901 2.216374 3.309473 20 H 4.194302 5.357534 5.665014 3.657097 4.410543 21 C 2.729553 3.894964 4.677613 3.355488 2.665227 22 H 2.724949 4.041421 4.985271 3.358863 2.231767 23 H 3.799038 4.844902 5.652744 4.426246 3.669422 16 17 18 19 20 16 O 0.000000 17 O 4.438352 0.000000 18 C 5.304323 4.626232 0.000000 19 H 5.678124 4.719201 1.122450 0.000000 20 H 6.301116 5.443109 1.126028 1.800106 0.000000 21 C 4.621353 5.304616 1.522818 2.177313 2.171238 22 H 4.717001 5.707860 2.178321 2.287244 2.894324 23 H 5.436050 6.288910 2.170824 2.906665 2.262362 21 22 23 21 C 0.000000 22 H 1.122532 0.000000 23 H 1.126385 1.799297 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863040 -0.715106 1.432832 2 6 0 0.847604 0.682455 1.446931 3 6 0 1.295542 1.357862 0.314519 4 6 0 1.320919 -1.357735 0.285348 5 1 0 0.376729 -1.283638 2.240009 6 1 0 0.349902 1.223876 2.265797 7 1 0 1.139305 2.445580 0.224907 8 1 0 1.184487 -2.445999 0.173431 9 6 0 -1.465323 -1.141578 -0.243698 10 6 0 -0.280416 -0.699606 -1.030286 11 6 0 -0.284711 0.708340 -1.027546 12 6 0 -1.474792 1.137018 -0.242015 13 8 0 -2.158629 -0.005489 0.217598 14 1 0 0.142290 -1.341995 -1.807230 15 1 0 0.134251 1.356205 -1.800661 16 8 0 -1.961320 2.213972 0.063219 17 8 0 -1.939217 -2.224324 0.060913 18 6 0 2.402190 -0.741795 -0.536001 19 1 0 2.335897 -1.106175 -1.595589 20 1 0 3.385834 -1.113691 -0.133413 21 6 0 2.394518 0.780797 -0.510880 22 1 0 2.345905 1.180748 -1.558618 23 1 0 3.367310 1.147909 -0.077697 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2553954 0.8556623 0.6502212 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 468.3475952869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.009138 -0.001381 -0.001033 Ang= -1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515023137859E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107413 0.000067229 0.002034303 2 6 0.001704981 0.000487139 -0.002079081 3 6 -0.001649983 0.001175568 -0.000215142 4 6 -0.002078709 0.001400700 -0.000500156 5 1 0.000025212 -0.000096531 0.000061187 6 1 0.000139603 -0.000180461 -0.000025761 7 1 0.000220450 -0.000329142 0.000235437 8 1 0.000297763 -0.000324222 -0.000251064 9 6 0.000013762 0.000522064 0.000210035 10 6 0.001294950 -0.001108215 -0.001854803 11 6 -0.000060298 -0.001482899 0.003128372 12 6 -0.000262803 0.000120566 -0.000664046 13 8 -0.000325571 -0.000175682 0.000317867 14 1 -0.000460042 0.000144429 0.000011967 15 1 -0.000273397 0.000686902 -0.000376735 16 8 0.000102175 0.000029229 -0.000225736 17 8 0.000078623 -0.000133269 -0.000065257 18 6 -0.000249705 -0.000589726 0.000124781 19 1 0.000044202 0.000034755 0.000127724 20 1 -0.000125246 0.000017852 -0.000157893 21 6 -0.000285946 0.000034304 -0.000011992 22 1 -0.000195573 -0.000320261 0.000006625 23 1 -0.000061862 0.000019670 0.000169364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128372 RMS 0.000837862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001989075 RMS 0.000494455 Search for a saddle point. Step number 39 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 16 17 18 22 24 26 27 28 31 32 33 34 35 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 --- -0.11857 0.00121 0.00487 0.00671 0.01010 Eigenvalues --- 0.01223 0.01431 0.01832 0.02126 0.02477 Eigenvalues --- 0.02563 0.02870 0.02979 0.03349 0.03509 Eigenvalues --- 0.04168 0.04769 0.04903 0.05461 0.05824 Eigenvalues --- 0.05961 0.05993 0.06242 0.08377 0.09142 Eigenvalues --- 0.09845 0.10352 0.10873 0.12501 0.13657 Eigenvalues --- 0.13738 0.14531 0.15247 0.15626 0.17920 Eigenvalues --- 0.19687 0.22890 0.25675 0.27830 0.29227 Eigenvalues --- 0.33641 0.35513 0.37778 0.39128 0.39450 Eigenvalues --- 0.39849 0.39870 0.40285 0.40859 0.41154 Eigenvalues --- 0.42090 0.42582 0.43515 0.46433 0.51746 Eigenvalues --- 0.67850 0.79475 0.83431 0.96563 0.98847 Eigenvalues --- 1.17019 1.46405 1.46969 Eigenvectors required to have negative eigenvalues: D33 D32 D42 D10 R1 1 -0.23173 0.22979 0.21962 -0.19983 -0.19905 D6 A34 D40 D35 D13 1 0.19636 -0.18792 -0.18612 -0.18544 0.18538 RFO step: Lambda0=6.863826454D-05 Lambda=-7.16733328D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01048818 RMS(Int)= 0.00005753 Iteration 2 RMS(Cart)= 0.00009352 RMS(Int)= 0.00001222 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64130 0.00156 0.00000 -0.00098 -0.00098 2.64033 R2 2.63164 -0.00199 0.00000 0.00077 0.00076 2.63240 R3 2.07978 0.00005 0.00000 0.00014 0.00014 2.07992 R4 2.63153 -0.00197 0.00000 0.00088 0.00088 2.63241 R5 2.07989 -0.00003 0.00000 0.00001 0.00001 2.07990 R6 2.08348 -0.00017 0.00000 -0.00037 -0.00037 2.08311 R7 2.81692 -0.00087 0.00000 -0.00004 -0.00004 2.81688 R8 2.08338 -0.00018 0.00000 -0.00027 -0.00027 2.08311 R9 2.81762 -0.00096 0.00000 -0.00029 -0.00029 2.81733 R10 2.81440 -0.00004 0.00000 -0.00015 -0.00015 2.81425 R11 2.66187 0.00024 0.00000 0.00053 0.00053 2.66241 R12 2.30647 -0.00003 0.00000 0.00012 0.00012 2.30659 R13 2.66065 -0.00183 0.00000 0.00097 0.00096 2.66161 R14 2.06576 -0.00024 0.00000 -0.00057 -0.00058 2.06518 R15 2.81380 0.00018 0.00000 0.00040 0.00039 2.81419 R16 2.06402 0.00073 0.00000 0.00139 0.00139 2.06540 R17 2.66190 0.00035 0.00000 0.00044 0.00044 2.66234 R18 2.30648 0.00016 0.00000 0.00006 0.00006 2.30654 R19 4.18834 0.00079 0.00000 0.02674 0.02674 4.21508 R20 4.21743 0.00056 0.00000 -0.00211 -0.00211 4.21532 R21 2.12112 0.00042 0.00000 0.00020 0.00021 2.12133 R22 2.12788 0.00000 0.00000 -0.00004 -0.00004 2.12784 R23 2.87771 -0.00007 0.00000 0.00012 0.00013 2.87784 R24 2.12128 -0.00029 0.00000 -0.00018 -0.00019 2.12109 R25 2.12856 -0.00002 0.00000 -0.00063 -0.00063 2.12793 A1 2.06389 0.00014 0.00000 -0.00050 -0.00052 2.06337 A2 2.09930 -0.00001 0.00000 0.00089 0.00090 2.10020 A3 2.10741 -0.00012 0.00000 -0.00055 -0.00054 2.10687 A4 2.06372 0.00001 0.00000 -0.00060 -0.00061 2.06312 A5 2.09944 0.00007 0.00000 0.00084 0.00084 2.10028 A6 2.10817 -0.00010 0.00000 -0.00106 -0.00106 2.10711 A7 2.09326 0.00018 0.00000 0.00085 0.00086 2.09411 A8 2.09401 -0.00025 0.00000 -0.00149 -0.00150 2.09251 A9 2.02794 0.00021 0.00000 0.00114 0.00114 2.02909 A10 2.09263 0.00016 0.00000 0.00140 0.00140 2.09403 A11 2.09637 0.00001 0.00000 -0.00337 -0.00339 2.09298 A12 2.02817 0.00000 0.00000 0.00085 0.00086 2.02903 A13 1.90202 0.00007 0.00000 0.00072 0.00071 1.90274 A14 2.35178 0.00005 0.00000 0.00021 0.00021 2.35199 A15 2.02935 -0.00012 0.00000 -0.00093 -0.00093 2.02842 A16 1.86848 0.00003 0.00000 -0.00107 -0.00107 1.86741 A17 2.10440 -0.00005 0.00000 -0.00153 -0.00150 2.10289 A18 2.20211 0.00024 0.00000 -0.00006 -0.00010 2.20201 A19 1.86644 0.00063 0.00000 0.00104 0.00104 1.86749 A20 2.20261 -0.00031 0.00000 -0.00198 -0.00200 2.20061 A21 2.10509 -0.00018 0.00000 -0.00155 -0.00154 2.10355 A22 1.90354 -0.00042 0.00000 -0.00081 -0.00081 1.90273 A23 2.35260 0.00000 0.00000 -0.00057 -0.00057 2.35203 A24 2.02701 0.00042 0.00000 0.00137 0.00138 2.02839 A25 1.88428 -0.00031 0.00000 0.00011 0.00011 1.88438 A26 1.82587 0.00049 0.00000 0.00053 0.00047 1.82635 A27 1.83043 0.00145 0.00000 -0.00250 -0.00252 1.82791 A28 1.92099 0.00019 0.00000 -0.00021 -0.00021 1.92078 A29 1.87560 -0.00002 0.00000 0.00040 0.00041 1.87601 A30 1.98264 -0.00008 0.00000 -0.00086 -0.00090 1.98174 A31 1.85655 0.00010 0.00000 0.00162 0.00161 1.85816 A32 1.91756 -0.00016 0.00000 0.00124 0.00126 1.91882 A33 1.90575 -0.00001 0.00000 -0.00207 -0.00206 1.90369 A34 1.75497 0.00155 0.00000 -0.00970 -0.00972 1.74526 A35 1.98222 0.00040 0.00000 -0.00012 -0.00014 1.98208 A36 1.92513 -0.00041 0.00000 -0.00518 -0.00518 1.91995 A37 1.87297 -0.00021 0.00000 0.00273 0.00274 1.87571 A38 1.91884 -0.00007 0.00000 0.00073 0.00074 1.91958 A39 1.90484 0.00004 0.00000 -0.00128 -0.00128 1.90356 A40 1.85483 0.00025 0.00000 0.00345 0.00345 1.85828 A41 1.74381 0.00059 0.00000 0.00027 0.00026 1.74408 D1 -0.00403 0.00009 0.00000 0.00368 0.00367 -0.00036 D2 2.97409 -0.00004 0.00000 -0.00204 -0.00205 2.97205 D3 -2.97708 0.00010 0.00000 0.00481 0.00480 -2.97227 D4 0.00105 -0.00003 0.00000 -0.00091 -0.00092 0.00013 D5 -2.95729 0.00018 0.00000 0.00418 0.00418 -2.95311 D6 0.58096 -0.00028 0.00000 0.00723 0.00722 0.58818 D7 0.01494 0.00018 0.00000 0.00319 0.00319 0.01813 D8 -2.73000 -0.00028 0.00000 0.00624 0.00623 -2.72377 D9 2.96138 -0.00018 0.00000 -0.00802 -0.00802 2.95337 D10 -0.58250 0.00025 0.00000 -0.00634 -0.00634 -0.58884 D11 -0.01589 -0.00006 0.00000 -0.00246 -0.00246 -0.01835 D12 2.72342 0.00037 0.00000 -0.00078 -0.00079 2.72263 D13 0.56691 -0.00016 0.00000 -0.00223 -0.00223 0.56468 D14 2.72990 -0.00027 0.00000 -0.00537 -0.00536 2.72454 D15 -1.53989 -0.00030 0.00000 -0.00244 -0.00244 -1.54233 D16 -2.96245 0.00026 0.00000 -0.00065 -0.00066 -2.96310 D17 -0.79946 0.00014 0.00000 -0.00379 -0.00378 -0.80324 D18 1.21394 0.00011 0.00000 -0.00086 -0.00086 1.21308 D19 -2.70436 0.00043 0.00000 -0.01597 -0.01598 -2.72034 D20 1.56408 0.00023 0.00000 -0.01800 -0.01800 1.54608 D21 -0.54595 0.00031 0.00000 -0.01514 -0.01513 -0.56108 D22 0.81978 -0.00005 0.00000 -0.01320 -0.01321 0.80657 D23 -1.19496 -0.00026 0.00000 -0.01523 -0.01524 -1.21020 D24 2.97819 -0.00017 0.00000 -0.01237 -0.01237 2.96582 D25 -0.00073 0.00003 0.00000 -0.00378 -0.00378 -0.00451 D26 -2.68737 -0.00047 0.00000 0.00138 0.00138 -2.68599 D27 3.13193 0.00009 0.00000 -0.00497 -0.00497 3.12697 D28 0.44529 -0.00041 0.00000 0.00019 0.00019 0.44548 D29 0.00393 -0.00005 0.00000 0.00406 0.00406 0.00799 D30 -3.13059 -0.00010 0.00000 0.00499 0.00499 -3.12559 D31 -0.00259 -0.00001 0.00000 0.00196 0.00197 -0.00062 D32 -2.65472 -0.00029 0.00000 0.00741 0.00741 -2.64731 D33 2.65123 0.00043 0.00000 -0.00409 -0.00407 2.64716 D34 -0.00090 0.00015 0.00000 0.00136 0.00137 0.00047 D35 -2.44725 -0.00012 0.00000 0.00641 0.00642 -2.44083 D36 1.24166 -0.00064 0.00000 0.01302 0.01301 1.25467 D37 0.00511 -0.00002 0.00000 0.00046 0.00046 0.00556 D38 -3.12633 -0.00003 0.00000 0.00032 0.00033 -3.12600 D39 2.69017 0.00018 0.00000 -0.00483 -0.00483 2.68534 D40 -0.44126 0.00016 0.00000 -0.00496 -0.00496 -0.44622 D41 -1.26734 0.00054 0.00000 0.00717 0.00722 -1.26012 D42 2.42413 0.00004 0.00000 0.01269 0.01272 2.43685 D43 -0.00555 0.00004 0.00000 -0.00283 -0.00283 -0.00838 D44 3.12800 0.00005 0.00000 -0.00273 -0.00274 3.12527 D45 0.37529 -0.00053 0.00000 -0.02091 -0.02088 0.35441 D46 -0.33352 -0.00123 0.00000 -0.01416 -0.01416 -0.34768 D47 0.58096 0.00018 0.00000 0.00699 0.00699 0.58795 D48 2.60770 0.00031 0.00000 0.00825 0.00825 2.61595 D49 -1.61486 0.00026 0.00000 0.00737 0.00739 -1.60748 D50 -0.01429 -0.00011 0.00000 0.01195 0.01195 -0.00234 D51 -2.18069 0.00019 0.00000 0.01828 0.01829 -2.16240 D52 2.07448 -0.00010 0.00000 0.01445 0.01444 2.08892 D53 2.14599 -0.00004 0.00000 0.01200 0.01199 2.15798 D54 -0.02041 0.00026 0.00000 0.01833 0.01833 -0.00209 D55 -2.04843 -0.00003 0.00000 0.01449 0.01448 -2.03395 D56 -2.10730 -0.00002 0.00000 0.01346 0.01346 -2.09384 D57 2.00949 0.00028 0.00000 0.01979 0.01980 2.02928 D58 -0.01854 -0.00001 0.00000 0.01595 0.01595 -0.00258 D59 -0.60342 -0.00094 0.00000 0.01164 0.01163 -0.59179 D60 1.59574 -0.00077 0.00000 0.00830 0.00828 1.60402 D61 -2.62821 -0.00062 0.00000 0.00912 0.00911 -2.61909 Item Value Threshold Converged? Maximum Force 0.001989 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.039645 0.001800 NO RMS Displacement 0.010456 0.001200 NO Predicted change in Energy=-1.705307D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383513 0.982210 0.692527 2 6 0 -1.378674 0.977161 -0.704656 3 6 0 -0.190764 1.292924 -1.360128 4 6 0 -0.200212 1.302262 1.354221 5 1 0 -2.248351 0.586929 1.246814 6 1 0 -2.239664 0.578001 -1.262117 7 1 0 -0.100006 1.127360 -2.446172 8 1 0 -0.117307 1.144196 2.442011 9 6 0 0.008256 -1.517214 1.144998 10 6 0 0.926601 -0.428227 0.710744 11 6 0 0.931918 -0.431386 -0.697705 12 6 0 0.017580 -1.522847 -1.134097 13 8 0 -0.525231 -2.149876 0.004784 14 1 0 1.744239 -0.101399 1.358018 15 1 0 1.755502 -0.107466 -1.339075 16 8 0 -0.333691 -1.969325 -2.214398 17 8 0 -0.352128 -1.958134 2.224614 18 6 0 0.740232 2.293789 0.758300 19 1 0 1.779699 2.118575 1.144246 20 1 0 0.432201 3.313706 1.122685 21 6 0 0.744068 2.289610 -0.764575 22 1 0 1.785426 2.114529 -1.145073 23 1 0 0.435235 3.306797 -1.135984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397200 0.000000 3 C 2.394282 1.393011 0.000000 4 C 1.393008 2.394459 2.714381 0.000000 5 H 1.100648 2.171832 3.395326 2.172121 0.000000 6 H 2.171869 1.100634 2.172260 3.395459 2.508962 7 H 3.394097 2.165740 1.102334 3.805735 4.306460 8 H 2.165690 3.394180 3.805756 1.102337 2.506071 9 C 2.896355 3.400985 3.769899 2.834904 3.087080 10 C 2.706712 3.048403 2.915368 2.162953 3.376127 11 C 3.048315 2.706084 2.161588 2.915074 3.864225 12 C 3.402194 2.895511 2.832501 3.770994 3.905680 13 O 3.319579 3.318137 3.718565 3.720736 3.464374 14 H 3.376377 3.894933 3.616171 2.398160 4.053016 15 H 3.894640 3.376679 2.397809 3.614692 4.816622 16 O 4.273629 3.471757 3.375274 4.843154 4.709602 17 O 3.472271 4.272046 4.842085 3.377995 3.321009 18 C 2.496970 2.891973 2.521155 1.490866 3.476154 19 H 3.391354 3.833612 3.291855 2.151860 4.310643 20 H 2.986257 3.475325 3.261289 2.121194 3.825714 21 C 2.891201 2.496427 1.490629 2.521075 3.987403 22 H 3.834201 3.391033 2.150956 3.293783 4.932144 23 H 3.472031 2.983876 2.120802 3.259306 4.503004 6 7 8 9 10 6 H 0.000000 7 H 2.506375 0.000000 8 H 4.306454 4.888243 0.000000 9 C 3.903495 4.461165 2.963295 0.000000 10 C 3.863924 3.666046 2.561161 1.489237 0.000000 11 C 3.375849 2.559628 3.666218 2.329749 1.408462 12 C 3.086276 2.959555 4.463167 2.279120 2.329795 13 O 3.462027 4.114399 4.117935 1.408885 2.360142 14 H 4.816448 4.402607 2.488353 2.250233 1.092846 15 H 4.054274 2.488648 4.401214 3.348265 2.234217 16 O 3.320910 3.114128 5.605621 3.406886 3.538329 17 O 4.706598 5.603578 3.118791 1.220597 2.503511 18 C 3.988207 3.512150 2.211746 3.899881 2.728803 19 H 4.931453 4.172157 2.496445 4.044376 2.720644 20 H 4.506687 4.219015 2.597953 4.849539 3.796866 21 C 3.475602 2.211572 3.512284 4.322013 3.097825 22 H 4.309985 2.494437 4.174819 4.646754 3.263012 23 H 3.823261 2.598658 4.217131 5.353156 4.195504 11 12 13 14 15 11 C 0.000000 12 C 1.489207 0.000000 13 O 2.360081 1.408850 0.000000 14 H 2.234894 3.348507 3.343351 0.000000 15 H 1.092964 2.250709 3.343522 2.697124 0.000000 16 O 2.503474 1.220568 2.234738 4.535316 2.932139 17 O 3.538316 3.406919 2.234810 2.931417 4.535081 18 C 3.095687 4.320891 4.681383 2.665450 3.346010 19 H 3.257885 4.642829 4.983046 2.230525 3.335076 20 H 4.193954 5.353244 5.658366 3.666029 4.417670 21 C 2.728292 3.898609 4.681032 3.350025 2.664398 22 H 2.722186 4.044243 4.984622 3.343277 2.230649 23 H 3.796419 4.847670 5.656777 4.421464 3.666271 16 17 18 19 20 16 O 0.000000 17 O 4.439064 0.000000 18 C 5.307013 4.628410 0.000000 19 H 5.697178 4.725615 1.122562 0.000000 20 H 6.295485 5.442584 1.126006 1.801264 0.000000 21 C 4.626238 5.308505 1.522886 2.178390 2.169743 22 H 4.723556 5.701799 2.178851 2.289329 2.900339 23 H 5.439825 6.295479 2.169682 2.901534 2.258681 21 22 23 21 C 0.000000 22 H 1.122434 0.000000 23 H 1.126052 1.801278 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849819 -0.699717 1.435982 2 6 0 0.848801 0.697483 1.436610 3 6 0 1.304053 1.356763 0.297060 4 6 0 1.305559 -1.357617 0.295833 5 1 0 0.353950 -1.256289 2.245777 6 1 0 0.352259 1.252672 2.246922 7 1 0 1.153011 2.443644 0.192099 8 1 0 1.155706 -2.444598 0.190175 9 6 0 -1.469139 -1.139266 -0.242739 10 6 0 -0.278391 -0.704553 -1.024385 11 6 0 -0.277448 0.703909 -1.023962 12 6 0 -1.468045 1.139854 -0.242830 13 8 0 -2.157502 0.000664 0.217339 14 1 0 0.140991 -1.349515 -1.800566 15 1 0 0.142906 1.347608 -1.800830 16 8 0 -1.950184 2.220052 0.058001 17 8 0 -1.952126 -2.219011 0.058478 18 6 0 2.402529 -0.760864 -0.518553 19 1 0 2.350174 -1.142137 -1.573084 20 1 0 3.378108 -1.129477 -0.093982 21 6 0 2.402564 0.762020 -0.516286 22 1 0 2.352443 1.147188 -1.569372 23 1 0 3.377141 1.129196 -0.088065 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2580408 0.8569705 0.6502711 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 468.5461969217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003188 0.000908 0.002321 Ang= 0.46 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) = -0.515033661475E-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 -0.000031197 -0.000098857 0.000024596 2 6 -0.000102902 -0.000074262 0.000038840 3 6 0.000008888 0.000069060 -0.000000838 4 6 0.000142583 0.000151335 -0.000073290 5 1 -0.000017707 0.000023738 -0.000017955 6 1 -0.000010322 0.000007172 0.000015356 7 1 -0.000014649 0.000012454 -0.000026008 8 1 0.000004000 0.000008743 0.000001696 9 6 -0.000028832 0.000062461 0.000139744 10 6 -0.000103079 0.000094035 0.000105626 11 6 0.000171685 0.000066301 -0.000061904 12 6 -0.000022701 0.000054322 -0.000098883 13 8 -0.000093593 -0.000047225 0.000021378 14 1 0.000074382 -0.000002229 0.000017844 15 1 0.000000367 -0.000047531 -0.000060498 16 8 0.000011726 0.000001149 -0.000003023 17 8 0.000028861 0.000015620 -0.000067618 18 6 -0.000012237 -0.000313884 0.000085535 19 1 -0.000070114 0.000060974 -0.000015903 20 1 -0.000016573 -0.000001581 0.000048840 21 6 0.000018867 -0.000150159 -0.000108951 22 1 0.000053640 0.000102041 0.000080120 23 1 0.000008908 0.000006323 -0.000044705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313884 RMS 0.000075579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262958 RMS 0.000067769 Search for a saddle point. Step number 40 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 16 17 18 22 24 26 27 28 31 32 33 34 35 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07070 0.00191 0.00359 0.00993 0.01096 Eigenvalues --- 0.01247 0.01400 0.01575 0.02171 0.02486 Eigenvalues --- 0.02553 0.02835 0.02978 0.03328 0.03578 Eigenvalues --- 0.04207 0.04735 0.04873 0.05469 0.05849 Eigenvalues --- 0.05966 0.05993 0.06243 0.08359 0.09154 Eigenvalues --- 0.09783 0.10340 0.10947 0.12472 0.13644 Eigenvalues --- 0.13906 0.14502 0.15225 0.15571 0.17838 Eigenvalues --- 0.19712 0.22868 0.25680 0.27808 0.29157 Eigenvalues --- 0.32671 0.33724 0.37762 0.39217 0.39399 Eigenvalues --- 0.39830 0.39865 0.40052 0.40860 0.41128 Eigenvalues --- 0.41756 0.42598 0.43518 0.45715 0.51590 Eigenvalues --- 0.67094 0.79426 0.81290 0.95674 0.98777 Eigenvalues --- 1.16067 1.46417 1.46961 Eigenvectors required to have negative eigenvalues: D32 D33 D21 A34 D6 1 0.24913 -0.23884 -0.20150 -0.20094 0.19939 D42 R1 D10 D40 D28 1 0.19425 -0.19277 -0.18880 -0.18099 0.18082 RFO step: Lambda0=1.004561033D-07 Lambda=-3.16880969D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227746 RMS(Int)= 0.00000308 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64033 0.00001 0.00000 0.00016 0.00016 2.64048 R2 2.63240 0.00007 0.00000 -0.00001 -0.00001 2.63239 R3 2.07992 0.00000 0.00000 -0.00004 -0.00004 2.07989 R4 2.63241 0.00013 0.00000 0.00007 0.00007 2.63248 R5 2.07990 0.00000 0.00000 -0.00002 -0.00002 2.07988 R6 2.08311 0.00002 0.00000 0.00008 0.00008 2.08319 R7 2.81688 0.00005 0.00000 -0.00022 -0.00022 2.81666 R8 2.08311 0.00000 0.00000 0.00004 0.00004 2.08316 R9 2.81733 -0.00015 0.00000 -0.00065 -0.00065 2.81668 R10 2.81425 -0.00001 0.00000 -0.00010 -0.00010 2.81415 R11 2.66241 0.00006 0.00000 0.00018 0.00018 2.66259 R12 2.30659 -0.00007 0.00000 -0.00007 -0.00007 2.30653 R13 2.66161 0.00014 0.00000 0.00002 0.00002 2.66163 R14 2.06518 0.00001 0.00000 0.00020 0.00020 2.06537 R15 2.81419 0.00003 0.00000 0.00012 0.00012 2.81432 R16 2.06540 -0.00003 0.00000 -0.00002 -0.00002 2.06538 R17 2.66234 0.00009 0.00000 0.00020 0.00020 2.66254 R18 2.30654 0.00000 0.00000 -0.00001 -0.00001 2.30653 R19 4.21508 -0.00013 0.00000 -0.00037 -0.00037 4.21471 R20 4.21532 -0.00006 0.00000 0.00210 0.00210 4.21741 R21 2.12133 -0.00009 0.00000 -0.00027 -0.00027 2.12106 R22 2.12784 0.00002 0.00000 0.00019 0.00019 2.12803 R23 2.87784 0.00006 0.00000 0.00020 0.00020 2.87804 R24 2.12109 0.00003 0.00000 -0.00001 -0.00001 2.12108 R25 2.12793 0.00002 0.00000 0.00013 0.00013 2.12806 A1 2.06337 0.00000 0.00000 -0.00007 -0.00007 2.06329 A2 2.10020 -0.00002 0.00000 -0.00014 -0.00014 2.10006 A3 2.10687 0.00003 0.00000 0.00035 0.00035 2.10722 A4 2.06312 -0.00003 0.00000 0.00012 0.00012 2.06324 A5 2.10028 0.00000 0.00000 -0.00019 -0.00019 2.10009 A6 2.10711 0.00003 0.00000 0.00012 0.00012 2.10723 A7 2.09411 -0.00001 0.00000 -0.00025 -0.00025 2.09386 A8 2.09251 0.00002 0.00000 0.00061 0.00061 2.09312 A9 2.02909 0.00000 0.00000 -0.00011 -0.00011 2.02898 A10 2.09403 -0.00002 0.00000 -0.00004 -0.00004 2.09399 A11 2.09298 0.00004 0.00000 0.00014 0.00014 2.09313 A12 2.02903 -0.00002 0.00000 0.00010 0.00010 2.02913 A13 1.90274 0.00001 0.00000 -0.00005 -0.00005 1.90269 A14 2.35199 0.00000 0.00000 0.00005 0.00005 2.35204 A15 2.02842 -0.00001 0.00000 0.00000 0.00000 2.02842 A16 1.86741 0.00002 0.00000 0.00017 0.00017 1.86758 A17 2.10289 0.00000 0.00000 0.00061 0.00061 2.10351 A18 2.20201 -0.00002 0.00000 -0.00033 -0.00033 2.20167 A19 1.86749 -0.00003 0.00000 -0.00010 -0.00010 1.86739 A20 2.20061 0.00008 0.00000 0.00116 0.00116 2.20177 A21 2.10355 -0.00003 0.00000 -0.00033 -0.00033 2.10322 A22 1.90273 0.00001 0.00000 0.00001 0.00001 1.90274 A23 2.35203 -0.00002 0.00000 -0.00004 -0.00004 2.35199 A24 2.02839 0.00000 0.00000 0.00003 0.00003 2.02842 A25 1.88438 -0.00001 0.00000 -0.00005 -0.00005 1.88433 A26 1.82635 -0.00022 0.00000 0.00001 0.00001 1.82636 A27 1.82791 -0.00026 0.00000 -0.00299 -0.00299 1.82492 A28 1.92078 -0.00001 0.00000 0.00039 0.00039 1.92116 A29 1.87601 -0.00001 0.00000 -0.00046 -0.00046 1.87554 A30 1.98174 0.00004 0.00000 0.00021 0.00021 1.98195 A31 1.85816 -0.00002 0.00000 -0.00028 -0.00028 1.85789 A32 1.91882 0.00002 0.00000 0.00003 0.00003 1.91885 A33 1.90369 -0.00002 0.00000 0.00007 0.00007 1.90376 A34 1.74526 -0.00026 0.00000 -0.00059 -0.00059 1.74467 A35 1.98208 -0.00004 0.00000 -0.00004 -0.00004 1.98204 A36 1.91995 0.00009 0.00000 0.00156 0.00156 1.92151 A37 1.87571 0.00000 0.00000 -0.00036 -0.00036 1.87535 A38 1.91958 -0.00004 0.00000 -0.00083 -0.00083 1.91875 A39 1.90356 0.00000 0.00000 0.00015 0.00015 1.90371 A40 1.85828 -0.00002 0.00000 -0.00051 -0.00051 1.85777 A41 1.74408 -0.00023 0.00000 0.00038 0.00038 1.74445 D1 -0.00036 0.00002 0.00000 0.00068 0.00068 0.00032 D2 2.97205 0.00003 0.00000 0.00100 0.00100 2.97304 D3 -2.97227 -0.00002 0.00000 -0.00028 -0.00028 -2.97256 D4 0.00013 -0.00001 0.00000 0.00004 0.00004 0.00017 D5 -2.95311 -0.00003 0.00000 -0.00011 -0.00011 -2.95322 D6 0.58818 -0.00003 0.00000 -0.00071 -0.00071 0.58747 D7 0.01813 0.00001 0.00000 0.00080 0.00080 0.01893 D8 -2.72377 0.00001 0.00000 0.00021 0.00021 -2.72356 D9 2.95337 0.00001 0.00000 0.00044 0.00044 2.95380 D10 -0.58884 0.00003 0.00000 0.00113 0.00113 -0.58771 D11 -0.01835 -0.00001 0.00000 0.00015 0.00015 -0.01820 D12 2.72263 0.00002 0.00000 0.00084 0.00084 2.72347 D13 0.56468 -0.00004 0.00000 -0.00292 -0.00292 0.56176 D14 2.72454 -0.00005 0.00000 -0.00284 -0.00284 2.72170 D15 -1.54233 -0.00002 0.00000 -0.00283 -0.00283 -1.54516 D16 -2.96310 -0.00002 0.00000 -0.00229 -0.00229 -2.96539 D17 -0.80324 -0.00003 0.00000 -0.00221 -0.00221 -0.80545 D18 1.21308 0.00000 0.00000 -0.00220 -0.00220 1.21088 D19 -2.72034 -0.00004 0.00000 -0.00170 -0.00170 -2.72203 D20 1.54608 0.00000 0.00000 -0.00131 -0.00131 1.54477 D21 -0.56108 0.00001 0.00000 -0.00121 -0.00121 -0.56230 D22 0.80657 -0.00004 0.00000 -0.00224 -0.00224 0.80433 D23 -1.21020 0.00000 0.00000 -0.00186 -0.00186 -1.21206 D24 2.96582 0.00001 0.00000 -0.00176 -0.00176 2.96407 D25 -0.00451 -0.00001 0.00000 -0.00119 -0.00119 -0.00570 D26 -2.68599 0.00000 0.00000 -0.00194 -0.00194 -2.68793 D27 3.12697 -0.00001 0.00000 -0.00123 -0.00123 3.12574 D28 0.44548 0.00000 0.00000 -0.00198 -0.00198 0.44351 D29 0.00799 0.00001 0.00000 0.00121 0.00121 0.00920 D30 -3.12559 0.00001 0.00000 0.00124 0.00124 -3.12435 D31 -0.00062 0.00001 0.00000 0.00068 0.00068 0.00006 D32 -2.64731 -0.00002 0.00000 -0.00066 -0.00066 -2.64797 D33 2.64716 0.00000 0.00000 0.00182 0.00182 2.64898 D34 0.00047 -0.00002 0.00000 0.00048 0.00048 0.00095 D35 -2.44083 0.00016 0.00000 0.00510 0.00510 -2.43573 D36 1.25467 0.00016 0.00000 0.00398 0.00398 1.25865 D37 0.00556 0.00000 0.00000 0.00003 0.00003 0.00560 D38 -3.12600 -0.00002 0.00000 0.00019 0.00019 -3.12580 D39 2.68534 0.00006 0.00000 0.00179 0.00179 2.68713 D40 -0.44622 0.00004 0.00000 0.00195 0.00195 -0.44427 D41 -1.26012 -0.00015 0.00000 0.00277 0.00277 -1.25735 D42 2.43685 -0.00018 0.00000 0.00113 0.00112 2.43798 D43 -0.00838 -0.00001 0.00000 -0.00078 -0.00078 -0.00916 D44 3.12527 0.00001 0.00000 -0.00091 -0.00091 3.12436 D45 0.35441 -0.00001 0.00000 -0.00392 -0.00392 0.35050 D46 -0.34768 0.00006 0.00000 -0.00501 -0.00500 -0.35268 D47 0.58795 -0.00007 0.00000 0.00276 0.00276 0.59071 D48 2.61595 -0.00011 0.00000 0.00225 0.00226 2.61821 D49 -1.60748 -0.00013 0.00000 0.00219 0.00220 -1.60528 D50 -0.00234 0.00002 0.00000 0.00276 0.00276 0.00042 D51 -2.16240 -0.00004 0.00000 0.00138 0.00138 -2.16102 D52 2.08892 0.00000 0.00000 0.00238 0.00238 2.09130 D53 2.15798 0.00005 0.00000 0.00344 0.00344 2.16142 D54 -0.00209 -0.00001 0.00000 0.00206 0.00206 -0.00003 D55 -2.03395 0.00003 0.00000 0.00306 0.00306 -2.03089 D56 -2.09384 0.00002 0.00000 0.00316 0.00316 -2.09068 D57 2.02928 -0.00004 0.00000 0.00178 0.00178 2.03106 D58 -0.00258 0.00000 0.00000 0.00278 0.00278 0.00020 D59 -0.59179 0.00012 0.00000 0.00266 0.00266 -0.58914 D60 1.60402 0.00011 0.00000 0.00313 0.00313 1.60715 D61 -2.61909 0.00008 0.00000 0.00258 0.00258 -2.61652 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.007483 0.001800 NO RMS Displacement 0.002276 0.001200 NO Predicted change in Energy=-1.534318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383447 0.979943 0.692060 2 6 0 -1.378346 0.976116 -0.705209 3 6 0 -0.190520 1.293044 -1.360353 4 6 0 -0.200606 1.300838 1.354155 5 1 0 -2.248352 0.583954 1.245697 6 1 0 -2.239244 0.577236 -1.262993 7 1 0 -0.099997 1.128723 -2.446650 8 1 0 -0.117710 1.142024 2.441861 9 6 0 0.008827 -1.514240 1.145610 10 6 0 0.928663 -0.427294 0.709587 11 6 0 0.933072 -0.431692 -0.698872 12 6 0 0.015790 -1.521429 -1.133609 13 8 0 -0.527800 -2.146115 0.006316 14 1 0 1.747179 -0.100246 1.355815 15 1 0 1.755879 -0.109472 -1.342071 16 8 0 -0.337143 -1.968162 -2.213256 17 8 0 -0.350706 -1.954174 2.225871 18 6 0 0.739068 2.293062 0.759047 19 1 0 1.778216 2.120015 1.146405 20 1 0 0.428829 3.312636 1.122828 21 6 0 0.744940 2.288442 -0.763929 22 1 0 1.787093 2.113091 -1.142106 23 1 0 0.437729 3.305877 -1.136220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.394474 1.393050 0.000000 4 C 1.393002 2.394472 2.714538 0.000000 5 H 1.100628 2.171804 3.395435 2.172314 0.000000 6 H 2.171818 1.100623 2.172355 3.395453 2.508715 7 H 3.394242 2.165660 1.102378 3.806031 4.306463 8 H 2.165679 3.394227 3.805909 1.102360 2.506369 9 C 2.892246 3.398772 3.768346 2.830551 3.083390 10 C 2.706746 3.048524 2.914924 2.162673 3.376901 11 C 3.048551 2.706402 2.162112 2.915786 3.864498 12 C 3.398205 2.892209 2.831119 3.768420 3.901291 13 O 3.312796 3.313309 3.716094 3.715536 3.456825 14 H 3.377602 3.895546 3.615730 2.399355 4.055184 15 H 3.896137 3.377493 2.399136 3.617520 4.817805 16 O 4.269302 3.468008 3.374078 4.840602 4.704293 17 O 3.468166 4.270114 4.840567 3.373059 3.317213 18 C 2.496766 2.891684 2.521116 1.490520 3.475997 19 H 3.391505 3.834170 3.292968 2.151732 4.310753 20 H 2.985190 3.473749 3.260144 2.120621 3.824669 21 C 2.891730 2.496797 1.490512 2.521051 3.987941 22 H 3.834124 3.391695 2.151990 3.292723 4.932005 23 H 3.474083 2.985245 2.120479 3.260310 4.505266 6 7 8 9 10 6 H 0.000000 7 H 2.506304 0.000000 8 H 4.306487 4.888562 0.000000 9 C 3.902494 4.461102 2.958381 0.000000 10 C 3.864684 3.666220 2.560943 1.489183 0.000000 11 C 3.376352 2.560636 3.666733 2.329861 1.408473 12 C 3.083231 2.959864 4.460470 2.279241 2.329773 13 O 3.457864 4.113955 4.112410 1.408980 2.360131 14 H 4.817541 4.402405 2.490089 2.250651 1.092949 15 H 4.054482 2.489478 4.403944 3.348750 2.234860 16 O 3.316631 3.114709 5.602814 3.407010 3.538298 17 O 4.706037 5.603532 3.112457 1.220562 2.503451 18 C 3.987862 3.512294 2.211520 3.895925 2.727403 19 H 4.932073 4.173774 2.495838 4.042097 2.720539 20 H 4.504793 4.217856 2.598097 4.845168 3.795745 21 C 3.476010 2.211429 3.512197 4.318402 3.095194 22 H 4.311015 2.496383 4.173256 4.642564 3.258715 23 H 3.824622 2.597378 4.218226 5.350162 4.193397 11 12 13 14 15 11 C 0.000000 12 C 1.489272 0.000000 13 O 2.360229 1.408954 0.000000 14 H 2.234807 3.348835 3.343987 0.000000 15 H 1.092952 2.250554 3.343838 2.697916 0.000000 16 O 2.503506 1.220561 2.234841 4.535611 2.931627 17 O 3.538384 3.407007 2.234867 2.931752 4.535509 18 C 3.096361 4.319215 4.677376 2.664647 3.349742 19 H 3.260448 4.643783 4.981704 2.230331 3.341200 20 H 4.194383 5.350729 5.653291 3.666074 4.421269 21 C 2.727408 3.896594 4.677439 3.347182 2.665752 22 H 2.720612 4.043183 4.981810 3.337673 2.231758 23 H 3.795531 4.845712 5.653481 4.418888 3.666674 16 17 18 19 20 16 O 0.000000 17 O 4.439170 0.000000 18 C 5.305737 4.623656 0.000000 19 H 5.698706 4.721925 1.122417 0.000000 20 H 6.293091 5.437248 1.126107 1.801041 0.000000 21 C 4.624947 5.304634 1.522994 2.178394 2.169966 22 H 4.724020 5.697026 2.178331 2.288538 2.900641 23 H 5.438375 6.292331 2.169939 2.900612 2.259076 21 22 23 21 C 0.000000 22 H 1.122429 0.000000 23 H 1.126123 1.800987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846046 -0.697784 1.436521 2 6 0 0.846177 0.699500 1.435897 3 6 0 1.303348 1.357553 0.296358 4 6 0 1.303427 -1.356985 0.297789 5 1 0 0.348925 -1.253079 2.246398 6 1 0 0.349308 1.255636 2.245345 7 1 0 1.153515 2.444587 0.190787 8 1 0 1.152981 -2.443975 0.192828 9 6 0 -1.466418 -1.139947 -0.243387 10 6 0 -0.276985 -0.704010 -1.026250 11 6 0 -0.277475 0.704463 -1.026215 12 6 0 -1.467303 1.139294 -0.243169 13 8 0 -2.154780 -0.000621 0.218479 14 1 0 0.143321 -1.348525 -1.802446 15 1 0 0.141617 1.349390 -1.802729 16 8 0 -1.950180 2.219045 0.058055 17 8 0 -1.948471 -2.220124 0.057632 18 6 0 2.401540 -0.761637 -0.515452 19 1 0 2.352076 -1.145190 -1.569141 20 1 0 3.376238 -1.129241 -0.087727 21 6 0 2.401276 0.761356 -0.516496 22 1 0 2.351704 1.143348 -1.570760 23 1 0 3.375961 1.129834 -0.089453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577181 0.8581927 0.6510246 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 468.6282347799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000236 0.000253 -0.000157 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=915788. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.515047152168E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008053 0.000011063 -0.000026052 2 6 0.000021713 0.000003805 0.000026758 3 6 -0.000016553 0.000002460 -0.000030109 4 6 0.000011829 0.000001072 -0.000002126 5 1 0.000000744 -0.000002844 0.000004449 6 1 0.000001128 -0.000001929 -0.000005179 7 1 -0.000000516 -0.000003154 0.000003109 8 1 -0.000007494 0.000009544 0.000004579 9 6 0.000012503 -0.000005579 -0.000020994 10 6 0.000028464 -0.000003675 0.000001276 11 6 -0.000003673 -0.000038642 0.000023992 12 6 0.000009725 0.000005648 0.000005687 13 8 -0.000001274 0.000002143 0.000001653 14 1 -0.000012356 -0.000027820 -0.000004619 15 1 -0.000009838 -0.000000188 0.000008966 16 8 -0.000004729 -0.000005322 -0.000007736 17 8 -0.000008266 -0.000008597 0.000010140 18 6 -0.000019728 -0.000005476 -0.000021443 19 1 0.000011671 0.000025794 0.000006654 20 1 0.000005443 -0.000001468 0.000005887 21 6 -0.000008652 0.000045585 0.000032866 22 1 -0.000012096 -0.000005467 -0.000016563 23 1 0.000010008 0.000003048 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045585 RMS 0.000014456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076214 RMS 0.000015166 Search for a saddle point. Step number 41 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 16 17 18 22 24 26 27 28 31 32 33 34 35 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07824 0.00245 0.00568 0.00720 0.00974 Eigenvalues --- 0.01234 0.01369 0.01557 0.02255 0.02466 Eigenvalues --- 0.02554 0.02845 0.02989 0.03317 0.03611 Eigenvalues --- 0.04218 0.04739 0.04864 0.05471 0.05849 Eigenvalues --- 0.05967 0.05993 0.06237 0.08315 0.09166 Eigenvalues --- 0.09793 0.10342 0.10984 0.12458 0.13656 Eigenvalues --- 0.13926 0.14506 0.15226 0.15666 0.17853 Eigenvalues --- 0.19727 0.22841 0.25723 0.27803 0.29203 Eigenvalues --- 0.33233 0.33838 0.37769 0.39235 0.39389 Eigenvalues --- 0.39838 0.39869 0.40062 0.40862 0.41126 Eigenvalues --- 0.41728 0.42636 0.43517 0.45685 0.51538 Eigenvalues --- 0.66999 0.79427 0.81156 0.95485 0.98786 Eigenvalues --- 1.15883 1.46419 1.46972 Eigenvectors required to have negative eigenvalues: D32 D33 D42 D6 D21 1 0.24329 -0.23545 0.21857 0.20306 -0.19975 R1 D10 D40 D28 D51 1 -0.19935 -0.19755 -0.18345 0.18156 0.17955 RFO step: Lambda0=1.797359057D-08 Lambda=-1.74133556D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049864 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 -0.00002 0.00000 -0.00006 -0.00006 2.64042 R2 2.63239 0.00000 0.00000 0.00006 0.00006 2.63245 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63248 -0.00001 0.00000 0.00002 0.00002 2.63250 R5 2.07988 0.00000 0.00000 0.00002 0.00002 2.07989 R6 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08318 R7 2.81666 0.00001 0.00000 -0.00002 -0.00002 2.81664 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08316 R9 2.81668 -0.00001 0.00000 0.00004 0.00004 2.81671 R10 2.81415 0.00001 0.00000 0.00005 0.00005 2.81420 R11 2.66259 0.00000 0.00000 0.00000 0.00000 2.66259 R12 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R13 2.66163 -0.00002 0.00000 0.00002 0.00002 2.66165 R14 2.06537 -0.00001 0.00000 -0.00006 -0.00006 2.06531 R15 2.81432 -0.00001 0.00000 -0.00005 -0.00005 2.81426 R16 2.06538 0.00000 0.00000 -0.00001 -0.00001 2.06537 R17 2.66254 0.00000 0.00000 0.00003 0.00003 2.66256 R18 2.30653 0.00001 0.00000 0.00001 0.00001 2.30653 R19 4.21471 0.00005 0.00000 0.00306 0.00306 4.21777 R20 4.21741 0.00003 0.00000 0.00037 0.00037 4.21778 R21 2.12106 0.00002 0.00000 0.00004 0.00004 2.12110 R22 2.12803 0.00000 0.00000 0.00002 0.00002 2.12806 R23 2.87804 0.00000 0.00000 -0.00007 -0.00007 2.87797 R24 2.12108 0.00000 0.00000 -0.00002 -0.00002 2.12106 R25 2.12806 0.00000 0.00000 0.00000 0.00000 2.12806 A1 2.06329 0.00000 0.00000 -0.00003 -0.00003 2.06326 A2 2.10006 0.00000 0.00000 0.00008 0.00008 2.10013 A3 2.10722 0.00000 0.00000 -0.00006 -0.00006 2.10716 A4 2.06324 0.00001 0.00000 0.00003 0.00003 2.06327 A5 2.10009 0.00000 0.00000 0.00005 0.00005 2.10014 A6 2.10723 -0.00001 0.00000 -0.00008 -0.00008 2.10714 A7 2.09386 0.00000 0.00000 0.00002 0.00002 2.09389 A8 2.09312 -0.00001 0.00000 -0.00010 -0.00010 2.09302 A9 2.02898 0.00001 0.00000 0.00007 0.00007 2.02905 A10 2.09399 0.00000 0.00000 -0.00005 -0.00005 2.09394 A11 2.09313 0.00000 0.00000 -0.00011 -0.00011 2.09301 A12 2.02913 0.00000 0.00000 -0.00003 -0.00003 2.02910 A13 1.90269 0.00000 0.00000 0.00002 0.00002 1.90271 A14 2.35204 0.00001 0.00000 0.00001 0.00001 2.35205 A15 2.02842 -0.00001 0.00000 -0.00003 -0.00003 2.02839 A16 1.86758 -0.00001 0.00000 -0.00006 -0.00006 1.86752 A17 2.10351 0.00001 0.00000 -0.00017 -0.00017 2.10334 A18 2.20167 0.00000 0.00000 0.00007 0.00007 2.20174 A19 1.86739 0.00001 0.00000 0.00006 0.00006 1.86745 A20 2.20177 -0.00001 0.00000 -0.00012 -0.00012 2.20165 A21 2.10322 0.00000 0.00000 -0.00001 -0.00001 2.10321 A22 1.90274 0.00000 0.00000 -0.00001 -0.00001 1.90273 A23 2.35199 0.00001 0.00000 0.00006 0.00006 2.35205 A24 2.02842 0.00000 0.00000 -0.00005 -0.00005 2.02837 A25 1.88433 0.00000 0.00000 -0.00001 -0.00001 1.88432 A26 1.82636 0.00003 0.00000 -0.00056 -0.00056 1.82580 A27 1.82492 0.00005 0.00000 0.00031 0.00031 1.82523 A28 1.92116 0.00001 0.00000 0.00015 0.00015 1.92132 A29 1.87554 -0.00001 0.00000 -0.00007 -0.00007 1.87548 A30 1.98195 0.00000 0.00000 0.00002 0.00002 1.98197 A31 1.85789 -0.00001 0.00000 -0.00023 -0.00023 1.85766 A32 1.91885 0.00000 0.00000 0.00007 0.00007 1.91892 A33 1.90376 0.00001 0.00000 0.00002 0.00002 1.90378 A34 1.74467 0.00008 0.00000 -0.00051 -0.00051 1.74416 A35 1.98204 0.00000 0.00000 0.00000 0.00000 1.98204 A36 1.92151 -0.00001 0.00000 -0.00021 -0.00021 1.92131 A37 1.87535 -0.00001 0.00000 0.00010 0.00010 1.87545 A38 1.91875 0.00000 0.00000 0.00013 0.00013 1.91888 A39 1.90371 0.00001 0.00000 0.00008 0.00008 1.90379 A40 1.85777 0.00000 0.00000 -0.00010 -0.00010 1.85767 A41 1.74445 0.00006 0.00000 -0.00005 -0.00005 1.74440 D1 0.00032 0.00000 0.00000 -0.00025 -0.00025 0.00007 D2 2.97304 0.00000 0.00000 -0.00023 -0.00023 2.97282 D3 -2.97256 0.00000 0.00000 -0.00014 -0.00014 -2.97269 D4 0.00017 0.00000 0.00000 -0.00011 -0.00011 0.00006 D5 -2.95322 0.00000 0.00000 -0.00025 -0.00025 -2.95347 D6 0.58747 0.00001 0.00000 0.00030 0.00030 0.58777 D7 0.01893 0.00000 0.00000 -0.00035 -0.00035 0.01858 D8 -2.72356 0.00000 0.00000 0.00020 0.00020 -2.72336 D9 2.95380 0.00000 0.00000 -0.00007 -0.00007 2.95374 D10 -0.58771 0.00000 0.00000 -0.00006 -0.00006 -0.58776 D11 -0.01820 0.00000 0.00000 -0.00010 -0.00010 -0.01830 D12 2.72347 0.00000 0.00000 -0.00009 -0.00009 2.72338 D13 0.56176 0.00000 0.00000 0.00030 0.00030 0.56205 D14 2.72170 0.00000 0.00000 0.00031 0.00031 2.72201 D15 -1.54516 -0.00001 0.00000 0.00014 0.00014 -1.54503 D16 -2.96539 0.00001 0.00000 0.00030 0.00030 -2.96509 D17 -0.80545 0.00000 0.00000 0.00031 0.00031 -0.80514 D18 1.21088 -0.00001 0.00000 0.00014 0.00014 1.21101 D19 -2.72203 0.00000 0.00000 -0.00027 -0.00027 -2.72231 D20 1.54477 0.00001 0.00000 -0.00005 -0.00005 1.54472 D21 -0.56230 0.00000 0.00000 -0.00004 -0.00004 -0.56234 D22 0.80433 0.00000 0.00000 0.00026 0.00026 0.80458 D23 -1.21206 0.00001 0.00000 0.00048 0.00048 -1.21158 D24 2.96407 0.00001 0.00000 0.00049 0.00049 2.96455 D25 -0.00570 0.00000 0.00000 0.00003 0.00003 -0.00567 D26 -2.68793 0.00000 0.00000 0.00031 0.00031 -2.68762 D27 3.12574 0.00000 0.00000 0.00000 0.00000 3.12574 D28 0.44351 0.00000 0.00000 0.00029 0.00029 0.44379 D29 0.00920 0.00000 0.00000 0.00008 0.00008 0.00928 D30 -3.12435 0.00000 0.00000 0.00010 0.00010 -3.12426 D31 0.00006 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D32 -2.64797 0.00000 0.00000 0.00002 0.00002 -2.64795 D33 2.64898 0.00001 0.00000 -0.00051 -0.00051 2.64848 D34 0.00095 0.00000 0.00000 -0.00036 -0.00036 0.00059 D35 -2.43573 -0.00003 0.00000 -0.00082 -0.00082 -2.43655 D36 1.25865 -0.00003 0.00000 -0.00043 -0.00043 1.25822 D37 0.00560 0.00000 0.00000 0.00017 0.00017 0.00576 D38 -3.12580 0.00000 0.00000 0.00015 0.00015 -3.12566 D39 2.68713 0.00000 0.00000 0.00000 0.00000 2.68712 D40 -0.44427 0.00000 0.00000 -0.00003 -0.00003 -0.44430 D41 -1.25735 0.00002 0.00000 -0.00091 -0.00091 -1.25826 D42 2.43798 0.00002 0.00000 -0.00076 -0.00076 2.43722 D43 -0.00916 0.00000 0.00000 -0.00015 -0.00015 -0.00931 D44 3.12436 0.00000 0.00000 -0.00013 -0.00013 3.12423 D45 0.35050 0.00000 0.00000 0.00061 0.00061 0.35110 D46 -0.35268 -0.00003 0.00000 0.00108 0.00108 -0.35160 D47 0.59071 0.00002 0.00000 -0.00042 -0.00042 0.59029 D48 2.61821 0.00002 0.00000 -0.00054 -0.00054 2.61766 D49 -1.60528 0.00002 0.00000 -0.00061 -0.00061 -1.60589 D50 0.00042 -0.00001 0.00000 -0.00023 -0.00023 0.00019 D51 -2.16102 0.00000 0.00000 -0.00006 -0.00006 -2.16108 D52 2.09130 0.00000 0.00000 -0.00006 -0.00006 2.09124 D53 2.16142 0.00000 0.00000 0.00004 0.00004 2.16146 D54 -0.00003 0.00001 0.00000 0.00021 0.00021 0.00019 D55 -2.03089 0.00001 0.00000 0.00022 0.00022 -2.03067 D56 -2.09068 0.00000 0.00000 -0.00018 -0.00018 -2.09085 D57 2.03106 0.00001 0.00000 -0.00001 -0.00001 2.03106 D58 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020 D59 -0.58914 -0.00004 0.00000 -0.00058 -0.00058 -0.58972 D60 1.60715 -0.00004 0.00000 -0.00064 -0.00064 1.60651 D61 -2.61652 -0.00003 0.00000 -0.00054 -0.00054 -2.61705 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001642 0.001800 YES RMS Displacement 0.000499 0.001200 YES Predicted change in Energy=-7.807718D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 -DE/DX = 0.0 ! ! R2 R(1,4) 1.393 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1006 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3931 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1006 -DE/DX = 0.0 ! ! R6 R(3,7) 1.1024 -DE/DX = 0.0 ! ! R7 R(3,21) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,8) 1.1024 -DE/DX = 0.0 ! ! R9 R(4,18) 1.4905 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4892 -DE/DX = 0.0 ! ! R11 R(9,13) 1.409 -DE/DX = 0.0 ! ! R12 R(9,17) 1.2206 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4085 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0929 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4893 -DE/DX = 0.0 ! ! R16 R(11,15) 1.093 -DE/DX = 0.0 ! ! R17 R(12,13) 1.409 -DE/DX = 0.0 ! ! R18 R(12,16) 1.2206 -DE/DX = 0.0 ! ! R19 R(14,19) 2.2303 -DE/DX = 0.0 ! ! R20 R(15,22) 2.2318 -DE/DX = 0.0 ! ! R21 R(18,19) 1.1224 -DE/DX = 0.0 ! ! R22 R(18,20) 1.1261 -DE/DX = 0.0 ! ! R23 R(18,21) 1.523 -DE/DX = 0.0 ! ! R24 R(21,22) 1.1224 -DE/DX = 0.0 ! ! R25 R(21,23) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.218 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.3245 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.7349 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.2149 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.3261 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.7351 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.9696 -DE/DX = 0.0 ! ! A8 A(2,3,21) 119.9271 -DE/DX = 0.0 ! ! A9 A(7,3,21) 116.252 -DE/DX = 0.0 ! ! A10 A(1,4,8) 119.9768 -DE/DX = 0.0 ! ! A11 A(1,4,18) 119.9273 -DE/DX = 0.0 ! ! A12 A(8,4,18) 116.2603 -DE/DX = 0.0 ! ! A13 A(10,9,13) 109.0158 -DE/DX = 0.0 ! ! A14 A(10,9,17) 134.762 -DE/DX = 0.0 ! ! A15 A(13,9,17) 116.22 -DE/DX = 0.0 ! ! A16 A(9,10,11) 107.0044 -DE/DX = 0.0 ! ! A17 A(9,10,14) 120.5222 -DE/DX = 0.0 ! ! A18 A(11,10,14) 126.1466 -DE/DX = 0.0 ! ! A19 A(10,11,12) 106.9937 -DE/DX = 0.0 ! ! A20 A(10,11,15) 126.1519 -DE/DX = 0.0 ! ! A21 A(12,11,15) 120.5057 -DE/DX = 0.0 ! ! A22 A(11,12,13) 109.019 -DE/DX = 0.0 ! ! A23 A(11,12,16) 134.759 -DE/DX = 0.0 ! ! A24 A(13,12,16) 116.2198 -DE/DX = 0.0 ! ! A25 A(9,13,12) 107.9643 -DE/DX = 0.0 ! ! A26 A(10,14,19) 104.6426 -DE/DX = 0.0 ! ! A27 A(11,15,22) 104.5605 -DE/DX = 0.0001 ! ! A28 A(4,18,19) 110.0745 -DE/DX = 0.0 ! ! A29 A(4,18,20) 107.4607 -DE/DX = 0.0 ! ! A30 A(4,18,21) 113.5575 -DE/DX = 0.0 ! ! A31 A(19,18,20) 106.449 -DE/DX = 0.0 ! ! A32 A(19,18,21) 109.942 -DE/DX = 0.0 ! ! A33 A(20,18,21) 109.0776 -DE/DX = 0.0 ! ! A34 A(14,19,18) 99.9621 -DE/DX = 0.0001 ! ! A35 A(3,21,18) 113.5625 -DE/DX = 0.0 ! ! A36 A(3,21,22) 110.0946 -DE/DX = 0.0 ! ! A37 A(3,21,23) 107.4496 -DE/DX = 0.0 ! ! A38 A(18,21,22) 109.9364 -DE/DX = 0.0 ! ! A39 A(18,21,23) 109.0746 -DE/DX = 0.0 ! ! A40 A(22,21,23) 106.4425 -DE/DX = 0.0 ! ! A41 A(15,22,21) 99.9497 -DE/DX = 0.0001 ! ! D1 D(4,1,2,3) 0.0183 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 170.3429 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -170.3149 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0097 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) -169.2072 -DE/DX = 0.0 ! ! D6 D(2,1,4,18) 33.6596 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 1.0846 -DE/DX = 0.0 ! ! D8 D(5,1,4,18) -156.0486 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 169.2404 -DE/DX = 0.0 ! ! D10 D(1,2,3,21) -33.6731 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) -1.043 -DE/DX = 0.0 ! ! D12 D(6,2,3,21) 156.0435 -DE/DX = 0.0 ! ! D13 D(2,3,21,18) 32.1862 -DE/DX = 0.0 ! ! D14 D(2,3,21,22) 155.9418 -DE/DX = 0.0 ! ! D15 D(2,3,21,23) -88.5313 -DE/DX = 0.0 ! ! D16 D(7,3,21,18) -169.9043 -DE/DX = 0.0 ! ! D17 D(7,3,21,22) -46.1487 -DE/DX = 0.0 ! ! D18 D(7,3,21,23) 69.3782 -DE/DX = 0.0 ! ! D19 D(1,4,18,19) -155.9611 -DE/DX = 0.0 ! ! D20 D(1,4,18,20) 88.5086 -DE/DX = 0.0 ! ! D21 D(1,4,18,21) -32.2172 -DE/DX = 0.0 ! ! D22 D(8,4,18,19) 46.0846 -DE/DX = 0.0 ! ! D23 D(8,4,18,20) -69.4457 -DE/DX = 0.0 ! ! D24 D(8,4,18,21) 169.8285 -DE/DX = 0.0 ! ! D25 D(13,9,10,11) -0.3264 -DE/DX = 0.0 ! ! D26 D(13,9,10,14) -154.0071 -DE/DX = 0.0 ! ! D27 D(17,9,10,11) 179.0918 -DE/DX = 0.0 ! ! D28 D(17,9,10,14) 25.411 -DE/DX = 0.0 ! ! D29 D(10,9,13,12) 0.5271 -DE/DX = 0.0 ! ! D30 D(17,9,13,12) -179.0123 -DE/DX = 0.0 ! ! D31 D(9,10,11,12) 0.0034 -DE/DX = 0.0 ! ! D32 D(9,10,11,15) -151.7177 -DE/DX = 0.0 ! ! D33 D(14,10,11,12) 151.7755 -DE/DX = 0.0 ! ! D34 D(14,10,11,15) 0.0544 -DE/DX = 0.0 ! ! D35 D(9,10,14,19) -139.5569 -DE/DX = 0.0 ! ! D36 D(11,10,14,19) 72.1152 -DE/DX = 0.0 ! ! D37 D(10,11,12,13) 0.3206 -DE/DX = 0.0 ! ! D38 D(10,11,12,16) -179.0954 -DE/DX = 0.0 ! ! D39 D(15,11,12,13) 153.961 -DE/DX = 0.0 ! ! D40 D(15,11,12,16) -25.4549 -DE/DX = 0.0 ! ! D41 D(10,11,15,22) -72.0408 -DE/DX = 0.0 ! ! D42 D(12,11,15,22) 139.6859 -DE/DX = 0.0 ! ! D43 D(11,12,13,9) -0.525 -DE/DX = 0.0 ! ! D44 D(16,12,13,9) 179.0127 -DE/DX = 0.0 ! ! D45 D(10,14,19,18) 20.082 -DE/DX = 0.0 ! ! D46 D(11,15,22,21) -20.2071 -DE/DX = 0.0 ! ! D47 D(4,18,19,14) 33.8453 -DE/DX = 0.0 ! ! D48 D(20,18,19,14) 150.0122 -DE/DX = 0.0 ! ! D49 D(21,18,19,14) -91.9758 -DE/DX = 0.0 ! ! D50 D(4,18,21,3) 0.0242 -DE/DX = 0.0 ! ! D51 D(4,18,21,22) -123.8175 -DE/DX = 0.0 ! ! D52 D(4,18,21,23) 119.8225 -DE/DX = 0.0 ! ! D53 D(19,18,21,3) 123.8402 -DE/DX = 0.0 ! ! D54 D(19,18,21,22) -0.0015 -DE/DX = 0.0 ! ! D55 D(19,18,21,23) -116.3615 -DE/DX = 0.0 ! ! D56 D(20,18,21,3) -119.787 -DE/DX = 0.0 ! ! D57 D(20,18,21,22) 116.3714 -DE/DX = 0.0 ! ! D58 D(20,18,21,23) 0.0113 -DE/DX = 0.0 ! ! D59 D(3,21,22,15) -33.755 -DE/DX = 0.0 ! ! D60 D(18,21,22,15) 92.0827 -DE/DX = 0.0 ! ! D61 D(23,21,22,15) -149.9154 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383447 0.979943 0.692060 2 6 0 -1.378346 0.976116 -0.705209 3 6 0 -0.190520 1.293044 -1.360353 4 6 0 -0.200606 1.300838 1.354155 5 1 0 -2.248352 0.583954 1.245697 6 1 0 -2.239244 0.577236 -1.262993 7 1 0 -0.099997 1.128723 -2.446650 8 1 0 -0.117710 1.142024 2.441861 9 6 0 0.008827 -1.514240 1.145610 10 6 0 0.928663 -0.427294 0.709587 11 6 0 0.933072 -0.431692 -0.698872 12 6 0 0.015790 -1.521429 -1.133609 13 8 0 -0.527800 -2.146115 0.006316 14 1 0 1.747179 -0.100246 1.355815 15 1 0 1.755879 -0.109472 -1.342071 16 8 0 -0.337143 -1.968162 -2.213256 17 8 0 -0.350706 -1.954174 2.225871 18 6 0 0.739068 2.293062 0.759047 19 1 0 1.778216 2.120015 1.146405 20 1 0 0.428829 3.312636 1.122828 21 6 0 0.744940 2.288442 -0.763929 22 1 0 1.787093 2.113091 -1.142106 23 1 0 0.437729 3.305877 -1.136220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.394474 1.393050 0.000000 4 C 1.393002 2.394472 2.714538 0.000000 5 H 1.100628 2.171804 3.395435 2.172314 0.000000 6 H 2.171818 1.100623 2.172355 3.395453 2.508715 7 H 3.394242 2.165660 1.102378 3.806031 4.306463 8 H 2.165679 3.394227 3.805909 1.102360 2.506369 9 C 2.892246 3.398772 3.768346 2.830551 3.083390 10 C 2.706746 3.048524 2.914924 2.162673 3.376901 11 C 3.048551 2.706402 2.162112 2.915786 3.864498 12 C 3.398205 2.892209 2.831119 3.768420 3.901291 13 O 3.312796 3.313309 3.716094 3.715536 3.456825 14 H 3.377602 3.895546 3.615730 2.399355 4.055184 15 H 3.896137 3.377493 2.399136 3.617520 4.817805 16 O 4.269302 3.468008 3.374078 4.840602 4.704293 17 O 3.468166 4.270114 4.840567 3.373059 3.317213 18 C 2.496766 2.891684 2.521116 1.490520 3.475997 19 H 3.391505 3.834170 3.292968 2.151732 4.310753 20 H 2.985190 3.473749 3.260144 2.120621 3.824669 21 C 2.891730 2.496797 1.490512 2.521051 3.987941 22 H 3.834124 3.391695 2.151990 3.292723 4.932005 23 H 3.474083 2.985245 2.120479 3.260310 4.505266 6 7 8 9 10 6 H 0.000000 7 H 2.506304 0.000000 8 H 4.306487 4.888562 0.000000 9 C 3.902494 4.461102 2.958381 0.000000 10 C 3.864684 3.666220 2.560943 1.489183 0.000000 11 C 3.376352 2.560636 3.666733 2.329861 1.408473 12 C 3.083231 2.959864 4.460470 2.279241 2.329773 13 O 3.457864 4.113955 4.112410 1.408980 2.360131 14 H 4.817541 4.402405 2.490089 2.250651 1.092949 15 H 4.054482 2.489478 4.403944 3.348750 2.234860 16 O 3.316631 3.114709 5.602814 3.407010 3.538298 17 O 4.706037 5.603532 3.112457 1.220562 2.503451 18 C 3.987862 3.512294 2.211520 3.895925 2.727403 19 H 4.932073 4.173774 2.495838 4.042097 2.720539 20 H 4.504793 4.217856 2.598097 4.845168 3.795745 21 C 3.476010 2.211429 3.512197 4.318402 3.095194 22 H 4.311015 2.496383 4.173256 4.642564 3.258715 23 H 3.824622 2.597378 4.218226 5.350162 4.193397 11 12 13 14 15 11 C 0.000000 12 C 1.489272 0.000000 13 O 2.360229 1.408954 0.000000 14 H 2.234807 3.348835 3.343987 0.000000 15 H 1.092952 2.250554 3.343838 2.697916 0.000000 16 O 2.503506 1.220561 2.234841 4.535611 2.931627 17 O 3.538384 3.407007 2.234867 2.931752 4.535509 18 C 3.096361 4.319215 4.677376 2.664647 3.349742 19 H 3.260448 4.643783 4.981704 2.230331 3.341200 20 H 4.194383 5.350729 5.653291 3.666074 4.421269 21 C 2.727408 3.896594 4.677439 3.347182 2.665752 22 H 2.720612 4.043183 4.981810 3.337673 2.231758 23 H 3.795531 4.845712 5.653481 4.418888 3.666674 16 17 18 19 20 16 O 0.000000 17 O 4.439170 0.000000 18 C 5.305737 4.623656 0.000000 19 H 5.698706 4.721925 1.122417 0.000000 20 H 6.293091 5.437248 1.126107 1.801041 0.000000 21 C 4.624947 5.304634 1.522994 2.178394 2.169966 22 H 4.724020 5.697026 2.178331 2.288538 2.900641 23 H 5.438375 6.292331 2.169939 2.900612 2.259076 21 22 23 21 C 0.000000 22 H 1.122429 0.000000 23 H 1.126123 1.800987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846046 -0.697784 1.436521 2 6 0 0.846177 0.699500 1.435897 3 6 0 1.303348 1.357553 0.296358 4 6 0 1.303427 -1.356985 0.297789 5 1 0 0.348925 -1.253079 2.246398 6 1 0 0.349308 1.255636 2.245345 7 1 0 1.153515 2.444587 0.190787 8 1 0 1.152981 -2.443975 0.192828 9 6 0 -1.466418 -1.139947 -0.243387 10 6 0 -0.276985 -0.704010 -1.026250 11 6 0 -0.277475 0.704463 -1.026215 12 6 0 -1.467303 1.139294 -0.243169 13 8 0 -2.154780 -0.000621 0.218479 14 1 0 0.143321 -1.348525 -1.802446 15 1 0 0.141617 1.349390 -1.802729 16 8 0 -1.950180 2.219045 0.058055 17 8 0 -1.948471 -2.220124 0.057632 18 6 0 2.401540 -0.761637 -0.515452 19 1 0 2.352076 -1.145190 -1.569141 20 1 0 3.376238 -1.129241 -0.087727 21 6 0 2.401276 0.761356 -0.516496 22 1 0 2.351704 1.143348 -1.570760 23 1 0 3.375961 1.129834 -0.089453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577181 0.8581927 0.6510246 ********************************************************************** 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 -- -1.55277 -1.45886 -1.44115 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.96999 -0.89296 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62923 -0.60027 -0.58564 -0.57163 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54053 -0.52975 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45833 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150305 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083459 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861252 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678845 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.207032 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206740 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678905 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.258666 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826717 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826721 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265274 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140031 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909906 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900615 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140040 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909894 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900636 Mulliken charges: 1 1 C -0.150375 2 C -0.150305 3 C -0.083481 4 C -0.083459 5 H 0.152717 6 H 0.152715 7 H 0.138702 8 H 0.138748 9 C 0.321155 10 C -0.207032 11 C -0.206740 12 C 0.321095 13 O -0.258666 14 H 0.173283 15 H 0.173279 16 O -0.265242 17 O -0.265274 18 C -0.140031 19 H 0.090094 20 H 0.099385 21 C -0.140040 22 H 0.090106 23 H 0.099364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002342 2 C 0.002411 3 C 0.055222 4 C 0.055289 9 C 0.321155 10 C -0.033749 11 C -0.033461 12 C 0.321095 13 O -0.258666 16 O -0.265242 17 O -0.265274 18 C 0.049448 21 C 0.049431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8562 Y= 0.0025 Z= -1.9279 Tot= 6.1654 N-N= 4.686282347799D+02 E-N=-8.394595517940D+02 KE=-4.711720413093D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RAM1|ZDO|C10H10O3|XZ7013|09-Dec-201 5|0||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity||endoTS Bern y AM1 try||0,1|C,-1.3834468252,0.979943497,0.6920598424|C,-1.378345940 5,0.9761155265,-0.7052091633|C,-0.1905196843,1.2930435713,-1.360353236 9|C,-0.200606333,1.3008380869,1.3541552509|H,-2.2483518547,0.583954410 4,1.245696554|H,-2.2392435435,0.5772364887,-1.2629926847|H,-0.09999728 01,1.1287234062,-2.4466504295|H,-0.117710143,1.1420244431,2.4418609719 |C,0.0088267046,-1.5142399686,1.1456098317|C,0.9286628761,-0.427293755 3,0.7095871558|C,0.9330718512,-0.4316920181,-0.6988720847|C,0.01578965 9,-1.5214292137,-1.1336089155|O,-0.5278001083,-2.1461146694,0.00631587 01|H,1.7471785147,-0.1002464726,1.3558149252|H,1.7558792866,-0.1094715 902,-1.3420714353|O,-0.3371428254,-1.9681621477,-2.2132557114|O,-0.350 7062198,-1.9541744672,2.2258711601|C,0.7390684583,2.2930618037,0.75904 68682|H,1.77821617,2.1200145018,1.14640471|H,0.428828526,3.3126360721, 1.1228282962|C,0.7449404602,2.2884420972,-0.7639287958|H,1.7870931083, 2.1130909479,-1.1421057409|H,0.4377291228,3.3058766901,-1.1362202086|| Version=EM64W-G09RevD.01|State=1-A|HF=-0.0515047|RMSD=2.986e-009|RMSF= 1.446e-005|Dipole=1.0264709,2.1977419,-0.0038162|PG=C01 [X(C10H10O3)]| |@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 2 minutes 19.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 18:22:42 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: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.chk" -------------------- endoTS Berny AM1 try -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3834468252,0.979943497,0.6920598424 C,0,-1.3783459405,0.9761155265,-0.7052091633 C,0,-0.1905196843,1.2930435713,-1.3603532369 C,0,-0.200606333,1.3008380869,1.3541552509 H,0,-2.2483518547,0.5839544104,1.245696554 H,0,-2.2392435435,0.5772364887,-1.2629926847 H,0,-0.0999972801,1.1287234062,-2.4466504295 H,0,-0.117710143,1.1420244431,2.4418609719 C,0,0.0088267046,-1.5142399686,1.1456098317 C,0,0.9286628761,-0.4272937553,0.7095871558 C,0,0.9330718512,-0.4316920181,-0.6988720847 C,0,0.015789659,-1.5214292137,-1.1336089155 O,0,-0.5278001083,-2.1461146694,0.0063158701 H,0,1.7471785147,-0.1002464726,1.3558149252 H,0,1.7558792866,-0.1094715902,-1.3420714353 O,0,-0.3371428254,-1.9681621477,-2.2132557114 O,0,-0.3507062198,-1.9541744672,2.2258711601 C,0,0.7390684583,2.2930618037,0.7590468682 H,0,1.77821617,2.1200145018,1.14640471 H,0,0.428828526,3.3126360721,1.1228282962 C,0,0.7449404602,2.2884420972,-0.7639287958 H,0,1.7870931083,2.1130909479,-1.1421057409 H,0,0.4377291228,3.3058766901,-1.1362202086 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3973 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.393 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1006 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3931 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1006 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.1024 calculate D2E/DX2 analytically ! ! R7 R(3,21) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.1024 calculate D2E/DX2 analytically ! ! R9 R(4,18) 1.4905 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4892 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.409 calculate D2E/DX2 analytically ! ! R12 R(9,17) 1.2206 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4085 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0929 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4893 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.093 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.409 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.2206 calculate D2E/DX2 analytically ! ! R19 R(14,19) 2.2303 calculate D2E/DX2 analytically ! ! R20 R(15,22) 2.2318 calculate D2E/DX2 analytically ! ! R21 R(18,19) 1.1224 calculate D2E/DX2 analytically ! ! R22 R(18,20) 1.1261 calculate D2E/DX2 analytically ! ! R23 R(18,21) 1.523 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.1224 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.218 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.3245 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.7349 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.2149 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.3261 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.7351 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.9696 calculate D2E/DX2 analytically ! ! A8 A(2,3,21) 119.9271 calculate D2E/DX2 analytically ! ! A9 A(7,3,21) 116.252 calculate D2E/DX2 analytically ! ! A10 A(1,4,8) 119.9768 calculate D2E/DX2 analytically ! ! A11 A(1,4,18) 119.9273 calculate D2E/DX2 analytically ! ! A12 A(8,4,18) 116.2603 calculate D2E/DX2 analytically ! ! A13 A(10,9,13) 109.0158 calculate D2E/DX2 analytically ! ! A14 A(10,9,17) 134.762 calculate D2E/DX2 analytically ! ! A15 A(13,9,17) 116.22 calculate D2E/DX2 analytically ! ! A16 A(9,10,11) 107.0044 calculate D2E/DX2 analytically ! ! A17 A(9,10,14) 120.5222 calculate D2E/DX2 analytically ! ! A18 A(11,10,14) 126.1466 calculate D2E/DX2 analytically ! ! A19 A(10,11,12) 106.9937 calculate D2E/DX2 analytically ! ! A20 A(10,11,15) 126.1519 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 120.5057 calculate D2E/DX2 analytically ! ! A22 A(11,12,13) 109.019 calculate D2E/DX2 analytically ! ! A23 A(11,12,16) 134.759 calculate D2E/DX2 analytically ! ! A24 A(13,12,16) 116.2198 calculate D2E/DX2 analytically ! ! A25 A(9,13,12) 107.9643 calculate D2E/DX2 analytically ! ! A26 A(10,14,19) 104.6426 calculate D2E/DX2 analytically ! ! A27 A(11,15,22) 104.5605 calculate D2E/DX2 analytically ! ! A28 A(4,18,19) 110.0745 calculate D2E/DX2 analytically ! ! A29 A(4,18,20) 107.4607 calculate D2E/DX2 analytically ! ! A30 A(4,18,21) 113.5575 calculate D2E/DX2 analytically ! ! A31 A(19,18,20) 106.449 calculate D2E/DX2 analytically ! ! A32 A(19,18,21) 109.942 calculate D2E/DX2 analytically ! ! A33 A(20,18,21) 109.0776 calculate D2E/DX2 analytically ! ! A34 A(14,19,18) 99.9621 calculate D2E/DX2 analytically ! ! A35 A(3,21,18) 113.5625 calculate D2E/DX2 analytically ! ! A36 A(3,21,22) 110.0946 calculate D2E/DX2 analytically ! ! A37 A(3,21,23) 107.4496 calculate D2E/DX2 analytically ! ! A38 A(18,21,22) 109.9364 calculate D2E/DX2 analytically ! ! A39 A(18,21,23) 109.0746 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 106.4425 calculate D2E/DX2 analytically ! ! A41 A(15,22,21) 99.9497 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 0.0183 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 170.3429 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -170.3149 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) 0.0097 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) -169.2072 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,18) 33.6596 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,8) 1.0846 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,18) -156.0486 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,7) 169.2404 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,21) -33.6731 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,7) -1.043 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,21) 156.0435 calculate D2E/DX2 analytically ! ! D13 D(2,3,21,18) 32.1862 calculate D2E/DX2 analytically ! ! D14 D(2,3,21,22) 155.9418 calculate D2E/DX2 analytically ! ! D15 D(2,3,21,23) -88.5313 calculate D2E/DX2 analytically ! ! D16 D(7,3,21,18) -169.9043 calculate D2E/DX2 analytically ! ! D17 D(7,3,21,22) -46.1487 calculate D2E/DX2 analytically ! ! D18 D(7,3,21,23) 69.3782 calculate D2E/DX2 analytically ! ! D19 D(1,4,18,19) -155.9611 calculate D2E/DX2 analytically ! ! D20 D(1,4,18,20) 88.5086 calculate D2E/DX2 analytically ! ! D21 D(1,4,18,21) -32.2172 calculate D2E/DX2 analytically ! ! D22 D(8,4,18,19) 46.0846 calculate D2E/DX2 analytically ! ! D23 D(8,4,18,20) -69.4457 calculate D2E/DX2 analytically ! ! D24 D(8,4,18,21) 169.8285 calculate D2E/DX2 analytically ! ! D25 D(13,9,10,11) -0.3264 calculate D2E/DX2 analytically ! ! D26 D(13,9,10,14) -154.0071 calculate D2E/DX2 analytically ! ! D27 D(17,9,10,11) 179.0918 calculate D2E/DX2 analytically ! ! D28 D(17,9,10,14) 25.411 calculate D2E/DX2 analytically ! ! D29 D(10,9,13,12) 0.5271 calculate D2E/DX2 analytically ! ! D30 D(17,9,13,12) -179.0123 calculate D2E/DX2 analytically ! ! D31 D(9,10,11,12) 0.0034 calculate D2E/DX2 analytically ! ! D32 D(9,10,11,15) -151.7177 calculate D2E/DX2 analytically ! ! D33 D(14,10,11,12) 151.7755 calculate D2E/DX2 analytically ! ! D34 D(14,10,11,15) 0.0544 calculate D2E/DX2 analytically ! ! D35 D(9,10,14,19) -139.5569 calculate D2E/DX2 analytically ! ! D36 D(11,10,14,19) 72.1152 calculate D2E/DX2 analytically ! ! D37 D(10,11,12,13) 0.3206 calculate D2E/DX2 analytically ! ! D38 D(10,11,12,16) -179.0954 calculate D2E/DX2 analytically ! ! D39 D(15,11,12,13) 153.961 calculate D2E/DX2 analytically ! ! D40 D(15,11,12,16) -25.4549 calculate D2E/DX2 analytically ! ! D41 D(10,11,15,22) -72.0408 calculate D2E/DX2 analytically ! ! D42 D(12,11,15,22) 139.6859 calculate D2E/DX2 analytically ! ! D43 D(11,12,13,9) -0.525 calculate D2E/DX2 analytically ! ! D44 D(16,12,13,9) 179.0127 calculate D2E/DX2 analytically ! ! D45 D(10,14,19,18) 20.082 calculate D2E/DX2 analytically ! ! D46 D(11,15,22,21) -20.2071 calculate D2E/DX2 analytically ! ! D47 D(4,18,19,14) 33.8453 calculate D2E/DX2 analytically ! ! D48 D(20,18,19,14) 150.0122 calculate D2E/DX2 analytically ! ! D49 D(21,18,19,14) -91.9758 calculate D2E/DX2 analytically ! ! D50 D(4,18,21,3) 0.0242 calculate D2E/DX2 analytically ! ! D51 D(4,18,21,22) -123.8175 calculate D2E/DX2 analytically ! ! D52 D(4,18,21,23) 119.8225 calculate D2E/DX2 analytically ! ! D53 D(19,18,21,3) 123.8402 calculate D2E/DX2 analytically ! ! D54 D(19,18,21,22) -0.0015 calculate D2E/DX2 analytically ! ! D55 D(19,18,21,23) -116.3615 calculate D2E/DX2 analytically ! ! D56 D(20,18,21,3) -119.787 calculate D2E/DX2 analytically ! ! D57 D(20,18,21,22) 116.3714 calculate D2E/DX2 analytically ! ! D58 D(20,18,21,23) 0.0113 calculate D2E/DX2 analytically ! ! D59 D(3,21,22,15) -33.755 calculate D2E/DX2 analytically ! ! D60 D(18,21,22,15) 92.0827 calculate D2E/DX2 analytically ! ! D61 D(23,21,22,15) -149.9154 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 -1.383447 0.979943 0.692060 2 6 0 -1.378346 0.976116 -0.705209 3 6 0 -0.190520 1.293044 -1.360353 4 6 0 -0.200606 1.300838 1.354155 5 1 0 -2.248352 0.583954 1.245697 6 1 0 -2.239244 0.577236 -1.262993 7 1 0 -0.099997 1.128723 -2.446650 8 1 0 -0.117710 1.142024 2.441861 9 6 0 0.008827 -1.514240 1.145610 10 6 0 0.928663 -0.427294 0.709587 11 6 0 0.933072 -0.431692 -0.698872 12 6 0 0.015790 -1.521429 -1.133609 13 8 0 -0.527800 -2.146115 0.006316 14 1 0 1.747179 -0.100246 1.355815 15 1 0 1.755879 -0.109472 -1.342071 16 8 0 -0.337143 -1.968162 -2.213256 17 8 0 -0.350706 -1.954174 2.225871 18 6 0 0.739068 2.293062 0.759047 19 1 0 1.778216 2.120015 1.146405 20 1 0 0.428829 3.312636 1.122828 21 6 0 0.744940 2.288442 -0.763929 22 1 0 1.787093 2.113091 -1.142106 23 1 0 0.437729 3.305877 -1.136220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397284 0.000000 3 C 2.394474 1.393050 0.000000 4 C 1.393002 2.394472 2.714538 0.000000 5 H 1.100628 2.171804 3.395435 2.172314 0.000000 6 H 2.171818 1.100623 2.172355 3.395453 2.508715 7 H 3.394242 2.165660 1.102378 3.806031 4.306463 8 H 2.165679 3.394227 3.805909 1.102360 2.506369 9 C 2.892246 3.398772 3.768346 2.830551 3.083390 10 C 2.706746 3.048524 2.914924 2.162673 3.376901 11 C 3.048551 2.706402 2.162112 2.915786 3.864498 12 C 3.398205 2.892209 2.831119 3.768420 3.901291 13 O 3.312796 3.313309 3.716094 3.715536 3.456825 14 H 3.377602 3.895546 3.615730 2.399355 4.055184 15 H 3.896137 3.377493 2.399136 3.617520 4.817805 16 O 4.269302 3.468008 3.374078 4.840602 4.704293 17 O 3.468166 4.270114 4.840567 3.373059 3.317213 18 C 2.496766 2.891684 2.521116 1.490520 3.475997 19 H 3.391505 3.834170 3.292968 2.151732 4.310753 20 H 2.985190 3.473749 3.260144 2.120621 3.824669 21 C 2.891730 2.496797 1.490512 2.521051 3.987941 22 H 3.834124 3.391695 2.151990 3.292723 4.932005 23 H 3.474083 2.985245 2.120479 3.260310 4.505266 6 7 8 9 10 6 H 0.000000 7 H 2.506304 0.000000 8 H 4.306487 4.888562 0.000000 9 C 3.902494 4.461102 2.958381 0.000000 10 C 3.864684 3.666220 2.560943 1.489183 0.000000 11 C 3.376352 2.560636 3.666733 2.329861 1.408473 12 C 3.083231 2.959864 4.460470 2.279241 2.329773 13 O 3.457864 4.113955 4.112410 1.408980 2.360131 14 H 4.817541 4.402405 2.490089 2.250651 1.092949 15 H 4.054482 2.489478 4.403944 3.348750 2.234860 16 O 3.316631 3.114709 5.602814 3.407010 3.538298 17 O 4.706037 5.603532 3.112457 1.220562 2.503451 18 C 3.987862 3.512294 2.211520 3.895925 2.727403 19 H 4.932073 4.173774 2.495838 4.042097 2.720539 20 H 4.504793 4.217856 2.598097 4.845168 3.795745 21 C 3.476010 2.211429 3.512197 4.318402 3.095194 22 H 4.311015 2.496383 4.173256 4.642564 3.258715 23 H 3.824622 2.597378 4.218226 5.350162 4.193397 11 12 13 14 15 11 C 0.000000 12 C 1.489272 0.000000 13 O 2.360229 1.408954 0.000000 14 H 2.234807 3.348835 3.343987 0.000000 15 H 1.092952 2.250554 3.343838 2.697916 0.000000 16 O 2.503506 1.220561 2.234841 4.535611 2.931627 17 O 3.538384 3.407007 2.234867 2.931752 4.535509 18 C 3.096361 4.319215 4.677376 2.664647 3.349742 19 H 3.260448 4.643783 4.981704 2.230331 3.341200 20 H 4.194383 5.350729 5.653291 3.666074 4.421269 21 C 2.727408 3.896594 4.677439 3.347182 2.665752 22 H 2.720612 4.043183 4.981810 3.337673 2.231758 23 H 3.795531 4.845712 5.653481 4.418888 3.666674 16 17 18 19 20 16 O 0.000000 17 O 4.439170 0.000000 18 C 5.305737 4.623656 0.000000 19 H 5.698706 4.721925 1.122417 0.000000 20 H 6.293091 5.437248 1.126107 1.801041 0.000000 21 C 4.624947 5.304634 1.522994 2.178394 2.169966 22 H 4.724020 5.697026 2.178331 2.288538 2.900641 23 H 5.438375 6.292331 2.169939 2.900612 2.259076 21 22 23 21 C 0.000000 22 H 1.122429 0.000000 23 H 1.126123 1.800987 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.846046 -0.697784 1.436521 2 6 0 0.846177 0.699500 1.435897 3 6 0 1.303348 1.357553 0.296358 4 6 0 1.303427 -1.356985 0.297789 5 1 0 0.348925 -1.253079 2.246398 6 1 0 0.349308 1.255636 2.245345 7 1 0 1.153515 2.444587 0.190787 8 1 0 1.152981 -2.443975 0.192828 9 6 0 -1.466418 -1.139947 -0.243387 10 6 0 -0.276985 -0.704010 -1.026250 11 6 0 -0.277475 0.704463 -1.026215 12 6 0 -1.467303 1.139294 -0.243169 13 8 0 -2.154780 -0.000621 0.218479 14 1 0 0.143321 -1.348525 -1.802446 15 1 0 0.141617 1.349390 -1.802729 16 8 0 -1.950180 2.219045 0.058055 17 8 0 -1.948471 -2.220124 0.057632 18 6 0 2.401540 -0.761637 -0.515452 19 1 0 2.352076 -1.145190 -1.569141 20 1 0 3.376238 -1.129241 -0.087727 21 6 0 2.401276 0.761356 -0.516496 22 1 0 2.351704 1.143348 -1.570760 23 1 0 3.375961 1.129834 -0.089453 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2577181 0.8581927 0.6510246 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 468.6282347799 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F EigKep= 0.00D+00 NBF= 62 NBsUse= 62 1.00D-04 EigRej= 0.00D+00 NBFU= 62 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\D-A cycloaddition\endoTS Berny AM1 try.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) = -0.515047152227E-01 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=893519. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.59D-01 Max=4.15D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.17D-02 Max=2.94D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=7.87D-03 Max=8.30D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=1.87D-03 Max=2.89D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=4.71D-04 Max=4.62D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=7.26D-05 Max=6.35D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=1.34D-05 Max=1.60D-04 NDo= 72 LinEq1: Iter= 7 NonCon= 72 RMS=2.71D-06 Max=2.57D-05 NDo= 72 LinEq1: Iter= 8 NonCon= 49 RMS=3.70D-07 Max=2.45D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 10 RMS=5.92D-08 Max=7.50D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 1 RMS=9.89D-09 Max=1.04D-07 NDo= 72 LinEq1: Iter= 11 NonCon= 0 RMS=1.29D-09 Max=6.51D-09 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 100.93 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 -- -1.55277 -1.45886 -1.44115 -1.36647 -1.22986 Alpha occ. eigenvalues -- -1.19320 -1.18304 -0.96999 -0.89296 -0.87033 Alpha occ. eigenvalues -- -0.83218 -0.81050 -0.68081 -0.66068 -0.64851 Alpha occ. eigenvalues -- -0.64367 -0.62923 -0.60027 -0.58564 -0.57163 Alpha occ. eigenvalues -- -0.55238 -0.54618 -0.54053 -0.52975 -0.52505 Alpha occ. eigenvalues -- -0.48001 -0.47292 -0.45833 -0.45297 -0.44566 Alpha occ. eigenvalues -- -0.42901 -0.42334 -0.36844 -0.34505 Alpha virt. eigenvalues -- -0.03571 -0.02014 0.02872 0.05602 0.06850 Alpha virt. eigenvalues -- 0.06914 0.09390 0.10659 0.11414 0.11629 Alpha virt. eigenvalues -- 0.11754 0.12817 0.13413 0.13822 0.14164 Alpha virt. eigenvalues -- 0.14322 0.14625 0.15075 0.15206 0.15540 Alpha virt. eigenvalues -- 0.15826 0.16197 0.17502 0.18343 0.19151 Alpha virt. eigenvalues -- 0.19771 0.22912 0.23248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.150375 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150305 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.083481 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.083459 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847283 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847285 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861298 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861252 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.678845 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.207032 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.206740 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.678905 13 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 6.258666 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.826717 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.826721 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.265242 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.265274 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140031 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.909906 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.900615 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 4.140040 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.909894 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.900636 Mulliken charges: 1 1 C -0.150375 2 C -0.150305 3 C -0.083481 4 C -0.083459 5 H 0.152717 6 H 0.152715 7 H 0.138702 8 H 0.138748 9 C 0.321155 10 C -0.207032 11 C -0.206740 12 C 0.321095 13 O -0.258666 14 H 0.173283 15 H 0.173279 16 O -0.265242 17 O -0.265274 18 C -0.140031 19 H 0.090094 20 H 0.099385 21 C -0.140040 22 H 0.090106 23 H 0.099364 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002342 2 C 0.002411 3 C 0.055222 4 C 0.055289 9 C 0.321155 10 C -0.033749 11 C -0.033461 12 C 0.321095 13 O -0.258666 16 O -0.265242 17 O -0.265274 18 C 0.049448 21 C 0.049431 APT charges: 1 1 C -0.189061 2 C -0.188797 3 C -0.066958 4 C -0.066528 5 H 0.147457 6 H 0.147459 7 H 0.098201 8 H 0.098191 9 C 1.115128 10 C -0.151076 11 C -0.150210 12 C 1.114833 13 O -0.809719 14 H 0.116851 15 H 0.116794 16 O -0.710975 17 O -0.711045 18 C -0.041830 19 H 0.036073 20 H 0.050503 21 C -0.041847 22 H 0.036079 23 H 0.050475 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041604 2 C -0.041338 3 C 0.031243 4 C 0.031664 9 C 1.115128 10 C -0.034225 11 C -0.033417 12 C 1.114833 13 O -0.809719 16 O -0.710975 17 O -0.711045 18 C 0.044746 21 C 0.044707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8562 Y= 0.0025 Z= -1.9279 Tot= 6.1654 N-N= 4.686282347799D+02 E-N=-8.394595517944D+02 KE=-4.711720413096D+01 Exact polarizability: 98.569 -0.005 121.593 0.845 0.001 82.634 Approx polarizability: 66.311 -0.008 116.031 0.810 0.003 72.233 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -806.1961 -2.4904 -2.1584 -0.2232 -0.0104 0.3280 Low frequencies --- 1.9488 62.3919 111.7323 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 18.5166370 23.5902185 8.9869622 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -806.1961 62.3919 111.7323 Red. masses -- 6.7049 4.3316 6.8037 Frc consts -- 2.5676 0.0099 0.0500 IR Inten -- 71.6461 1.5340 3.4380 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 -0.06 -0.06 0.16 0.06 0.27 0.00 0.11 2 6 0.02 0.09 -0.06 0.06 0.16 -0.06 0.27 0.00 0.11 3 6 0.24 0.07 0.25 0.09 0.03 -0.12 0.13 0.00 0.05 4 6 0.24 -0.07 0.25 -0.09 0.03 0.12 0.13 0.00 0.05 5 1 -0.22 0.05 -0.10 -0.11 0.27 0.09 0.38 0.00 0.17 6 1 -0.22 -0.05 -0.10 0.11 0.27 -0.09 0.38 0.00 0.17 7 1 0.06 0.02 0.03 0.18 0.04 -0.19 0.12 0.00 0.07 8 1 0.06 -0.02 0.03 -0.18 0.04 0.19 0.12 0.00 0.07 9 6 -0.02 0.00 0.01 0.02 -0.02 -0.08 -0.11 0.00 -0.01 10 6 -0.23 0.12 -0.23 0.02 0.06 -0.03 0.01 0.00 0.17 11 6 -0.23 -0.12 -0.23 -0.02 0.06 0.03 0.01 0.00 0.17 12 6 -0.02 0.00 0.01 -0.02 -0.02 0.08 -0.11 0.00 -0.01 13 8 -0.02 0.00 0.03 0.00 -0.07 0.00 -0.17 0.00 -0.10 14 1 0.28 -0.12 0.26 0.09 0.10 -0.03 0.04 0.01 0.17 15 1 0.28 0.12 0.26 -0.09 0.10 0.03 0.04 -0.01 0.17 16 8 0.01 0.00 0.00 -0.03 -0.05 0.19 -0.21 -0.01 -0.15 17 8 0.01 0.00 0.00 0.03 -0.05 -0.19 -0.20 0.01 -0.15 18 6 -0.01 0.00 0.00 -0.01 -0.11 0.11 0.04 0.00 -0.07 19 1 -0.08 -0.01 0.01 0.07 -0.27 0.17 -0.06 0.00 -0.06 20 1 0.04 0.02 -0.08 -0.06 -0.07 0.25 0.09 0.00 -0.17 21 6 -0.01 0.00 0.00 0.01 -0.11 -0.11 0.04 0.00 -0.07 22 1 -0.08 0.01 0.01 -0.07 -0.27 -0.17 -0.07 0.00 -0.06 23 1 0.04 -0.02 -0.08 0.06 -0.07 -0.25 0.09 0.00 -0.17 4 5 6 A A A Frequencies -- 113.5732 166.3793 188.1985 Red. masses -- 7.1872 15.5202 2.2272 Frc consts -- 0.0546 0.2531 0.0465 IR Inten -- 0.2319 0.9926 0.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.04 -0.05 0.00 -0.01 0.02 -0.08 0.00 2 6 -0.07 0.08 -0.04 -0.05 0.00 -0.01 -0.02 -0.08 0.00 3 6 -0.11 0.07 -0.06 -0.02 0.00 -0.01 -0.09 -0.05 -0.03 4 6 0.11 0.07 0.06 -0.02 0.00 0.00 0.09 -0.05 0.03 5 1 0.15 0.08 0.08 -0.07 0.00 -0.03 0.00 -0.09 -0.02 6 1 -0.15 0.07 -0.08 -0.07 0.00 -0.03 0.00 -0.09 0.02 7 1 -0.24 0.05 -0.13 -0.01 0.00 -0.01 -0.11 -0.05 0.03 8 1 0.24 0.05 0.13 -0.01 0.00 -0.01 0.11 -0.05 -0.03 9 6 -0.11 -0.08 -0.02 0.07 0.00 0.08 0.01 0.03 0.00 10 6 -0.02 -0.18 0.05 0.00 0.00 -0.02 0.01 0.02 0.00 11 6 0.02 -0.18 -0.05 0.00 0.00 -0.02 -0.01 0.02 0.00 12 6 0.11 -0.08 0.02 0.07 0.00 0.08 -0.01 0.03 0.00 13 8 0.00 -0.01 0.00 0.44 0.00 0.64 0.00 0.03 0.00 14 1 -0.02 -0.26 0.12 -0.04 0.00 -0.04 0.06 0.02 0.04 15 1 0.02 -0.26 -0.12 -0.04 0.00 -0.04 -0.06 0.02 -0.04 16 8 0.32 -0.02 0.15 -0.21 -0.01 -0.36 0.01 0.04 0.01 17 8 -0.32 -0.02 -0.15 -0.21 0.01 -0.36 -0.01 0.04 -0.01 18 6 0.02 0.14 -0.02 -0.01 0.00 0.02 0.13 0.01 0.12 19 1 -0.06 0.16 -0.02 0.01 0.00 0.02 0.38 -0.17 0.18 20 1 0.07 0.16 -0.12 -0.01 0.00 0.04 0.11 0.24 0.37 21 6 -0.02 0.14 0.02 -0.01 0.00 0.02 -0.13 0.01 -0.12 22 1 0.06 0.16 0.02 0.01 0.00 0.02 -0.38 -0.17 -0.18 23 1 -0.07 0.16 0.12 -0.01 0.00 0.04 -0.11 0.24 -0.37 7 8 9 A A A Frequencies -- 221.8590 241.5212 340.3983 Red. masses -- 4.0743 3.2178 3.0436 Frc consts -- 0.1182 0.1106 0.2078 IR Inten -- 4.6963 0.6187 0.4179 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.17 -0.12 0.02 -0.08 -0.15 0.00 -0.05 2 6 0.09 0.00 0.17 0.12 0.02 0.08 -0.15 0.00 -0.05 3 6 -0.10 0.00 0.09 0.16 0.08 0.15 0.08 0.03 0.07 4 6 -0.10 0.00 0.09 -0.16 0.08 -0.15 0.08 -0.03 0.07 5 1 0.24 0.00 0.26 -0.24 0.00 -0.17 -0.31 0.00 -0.14 6 1 0.24 0.00 0.26 0.23 0.00 0.17 -0.31 0.00 -0.14 7 1 -0.14 0.00 0.11 0.16 0.08 0.20 0.21 0.06 0.15 8 1 -0.14 0.00 0.11 -0.16 0.08 -0.20 0.21 -0.06 0.15 9 6 0.05 0.00 -0.05 -0.03 -0.05 0.02 0.04 0.00 0.06 10 6 0.02 0.00 -0.07 0.00 -0.07 0.01 0.09 0.00 0.14 11 6 0.02 0.00 -0.07 0.00 -0.07 -0.01 0.09 0.00 0.14 12 6 0.05 0.00 -0.05 0.03 -0.05 -0.02 0.04 0.00 0.06 13 8 0.07 0.00 -0.02 0.00 -0.03 0.00 -0.03 0.00 -0.03 14 1 0.04 -0.01 -0.05 -0.08 -0.06 -0.05 0.07 0.00 0.13 15 1 0.04 0.01 -0.05 0.08 -0.06 0.05 0.07 0.00 0.13 16 8 0.10 0.02 -0.05 0.05 -0.03 -0.04 0.03 0.02 -0.04 17 8 0.10 -0.02 -0.05 -0.05 -0.03 0.04 0.03 -0.02 -0.04 18 6 -0.22 0.00 -0.07 0.02 0.07 0.06 -0.07 0.00 -0.11 19 1 -0.36 0.00 -0.06 0.28 -0.01 0.08 -0.28 0.01 -0.11 20 1 -0.15 0.01 -0.22 -0.09 0.13 0.35 0.03 0.00 -0.34 21 6 -0.22 0.00 -0.07 -0.02 0.07 -0.06 -0.07 0.00 -0.11 22 1 -0.36 0.00 -0.06 -0.28 -0.01 -0.08 -0.28 -0.01 -0.11 23 1 -0.15 -0.01 -0.21 0.09 0.13 -0.35 0.03 0.00 -0.33 10 11 12 A A A Frequencies -- 392.2948 447.5638 492.3989 Red. masses -- 10.8346 7.7073 2.1131 Frc consts -- 0.9824 0.9096 0.3019 IR Inten -- 18.4944 0.2204 0.3094 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.03 0.03 -0.02 0.00 0.17 -0.01 0.08 2 6 0.04 0.00 -0.03 -0.03 -0.02 0.00 -0.17 -0.01 -0.08 3 6 -0.03 -0.01 -0.06 0.06 0.00 0.07 0.09 0.03 0.06 4 6 -0.03 0.01 -0.06 -0.06 0.00 -0.07 -0.09 0.03 -0.06 5 1 0.07 0.00 -0.01 0.10 -0.06 0.02 0.53 -0.06 0.26 6 1 0.07 0.00 -0.01 -0.10 -0.06 -0.02 -0.53 -0.06 -0.26 7 1 -0.10 -0.02 -0.12 0.02 -0.02 0.02 0.13 0.03 0.06 8 1 -0.10 0.02 -0.12 -0.02 -0.02 -0.02 -0.13 0.03 -0.06 9 6 -0.14 0.01 0.11 0.13 0.08 0.29 0.00 -0.01 -0.02 10 6 -0.17 0.02 0.10 0.20 -0.02 0.32 0.00 0.01 -0.02 11 6 -0.17 -0.02 0.10 -0.20 -0.02 -0.32 0.00 0.01 0.02 12 6 -0.14 -0.01 0.11 -0.13 0.08 -0.29 0.00 -0.01 0.02 13 8 -0.25 0.00 0.15 0.00 0.07 0.00 0.00 -0.01 0.00 14 1 -0.20 -0.01 0.11 0.09 -0.18 0.37 -0.03 0.05 -0.07 15 1 -0.20 0.01 0.11 -0.08 -0.19 -0.37 0.03 0.05 0.07 16 8 0.32 0.28 -0.22 -0.03 -0.01 0.16 0.01 0.00 -0.02 17 8 0.32 -0.28 -0.22 0.03 -0.01 -0.16 -0.01 0.00 0.02 18 6 0.05 0.00 0.05 0.00 -0.04 -0.03 -0.01 -0.01 0.01 19 1 0.17 -0.01 0.05 0.03 -0.01 -0.04 0.14 -0.04 0.02 20 1 -0.01 0.00 0.18 -0.02 -0.08 -0.01 -0.09 -0.01 0.19 21 6 0.05 0.00 0.05 0.00 -0.04 0.03 0.01 -0.01 -0.01 22 1 0.17 0.01 0.05 -0.03 -0.01 0.04 -0.14 -0.04 -0.02 23 1 -0.01 0.00 0.18 0.02 -0.08 0.01 0.09 -0.01 -0.19 13 14 15 A A A Frequencies -- 549.6546 583.2084 600.5657 Red. masses -- 6.4146 5.5399 5.4340 Frc consts -- 1.1418 1.1102 1.1548 IR Inten -- 11.8576 0.8297 0.7989 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.06 0.10 0.18 -0.17 0.11 -0.02 -0.19 2 6 0.01 -0.06 -0.06 -0.10 0.18 0.17 0.11 0.02 -0.19 3 6 0.04 -0.02 -0.04 -0.09 0.06 0.12 -0.05 0.31 -0.02 4 6 -0.04 -0.02 0.04 0.09 0.06 -0.12 -0.05 -0.31 -0.02 5 1 0.05 -0.02 0.12 0.09 0.04 -0.26 0.15 0.19 -0.01 6 1 -0.05 -0.02 -0.12 -0.09 0.04 0.26 0.15 -0.19 0.00 7 1 -0.03 -0.02 0.02 0.06 0.06 -0.06 -0.07 0.30 0.00 8 1 0.03 -0.02 -0.02 -0.06 0.06 0.06 -0.07 -0.30 0.00 9 6 -0.23 0.13 0.04 -0.09 0.04 0.00 0.07 0.00 0.08 10 6 -0.19 -0.13 0.01 -0.06 -0.05 -0.02 0.04 0.01 0.05 11 6 0.19 -0.13 -0.01 0.06 -0.05 0.02 0.04 -0.01 0.05 12 6 0.23 0.13 -0.04 0.09 0.04 0.00 0.07 0.00 0.08 13 8 0.00 0.20 0.00 0.00 0.06 0.00 -0.01 0.00 -0.06 14 1 -0.32 -0.33 0.11 -0.12 -0.09 -0.01 0.06 0.00 0.06 15 1 0.32 -0.33 -0.11 0.12 -0.09 0.01 0.06 0.00 0.06 16 8 -0.19 -0.09 0.09 -0.05 -0.03 0.02 -0.02 -0.01 -0.02 17 8 0.19 -0.09 -0.09 0.05 -0.03 -0.02 -0.02 0.01 -0.02 18 6 -0.06 0.09 0.06 0.18 -0.20 -0.12 -0.15 -0.03 0.11 19 1 -0.05 0.05 0.07 0.28 -0.17 -0.12 0.11 0.03 0.08 20 1 -0.08 0.10 0.12 0.19 -0.14 -0.09 -0.16 0.13 0.28 21 6 0.06 0.09 -0.06 -0.18 -0.20 0.12 -0.15 0.03 0.11 22 1 0.05 0.05 -0.07 -0.28 -0.17 0.12 0.11 -0.03 0.08 23 1 0.08 0.10 -0.12 -0.19 -0.14 0.08 -0.16 -0.13 0.28 16 17 18 A A A Frequencies -- 677.8508 698.3386 732.3561 Red. masses -- 7.2726 12.1328 5.9036 Frc consts -- 1.9688 3.4861 1.8656 IR Inten -- 6.6264 1.3983 5.9409 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.00 0.00 0.01 0.01 0.00 0.01 2 6 -0.01 0.01 0.05 0.00 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.03 -0.11 -0.02 0.00 -0.02 0.00 -0.03 0.01 -0.02 4 6 -0.03 0.11 -0.02 0.00 0.02 0.00 0.03 0.01 0.02 5 1 -0.02 -0.06 0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 6 1 -0.02 0.06 0.00 -0.01 0.01 0.00 -0.02 0.01 -0.01 7 1 -0.21 -0.15 -0.18 0.00 -0.02 -0.02 0.15 0.05 0.12 8 1 -0.21 0.15 -0.18 0.00 0.02 -0.02 -0.15 0.05 -0.12 9 6 0.26 0.04 0.36 0.06 -0.39 0.06 0.09 -0.05 0.31 10 6 -0.05 0.03 -0.11 -0.11 -0.03 0.04 -0.22 0.17 -0.11 11 6 -0.05 -0.03 -0.11 -0.11 0.03 0.04 0.22 0.17 0.11 12 6 0.26 -0.04 0.36 0.06 0.39 0.06 -0.09 -0.05 -0.31 13 8 -0.13 0.00 -0.18 0.33 0.00 -0.26 0.00 -0.02 0.00 14 1 -0.31 -0.09 -0.15 0.01 0.25 -0.13 -0.41 0.19 -0.20 15 1 -0.31 0.09 -0.15 0.01 -0.25 -0.13 0.41 0.19 0.20 16 8 -0.05 -0.06 -0.09 -0.13 0.37 0.06 0.09 -0.10 0.03 17 8 -0.05 0.06 -0.09 -0.13 -0.37 0.06 -0.09 -0.10 -0.03 18 6 0.02 0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.02 19 1 0.03 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.03 0.03 20 1 -0.02 -0.01 0.04 0.00 0.00 0.00 0.02 0.02 0.01 21 6 0.02 -0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.02 22 1 0.03 0.04 0.00 0.01 0.00 0.00 0.02 -0.03 -0.03 23 1 -0.02 0.01 0.04 0.00 0.00 0.00 -0.02 0.02 -0.01 19 20 21 A A A Frequencies -- 773.3559 800.4124 801.8105 Red. masses -- 6.3625 1.2579 1.1392 Frc consts -- 2.2420 0.4748 0.4315 IR Inten -- 2.2960 0.8711 62.6780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.01 -0.01 0.02 -0.06 0.01 -0.01 2 6 0.00 -0.03 -0.02 0.01 0.01 0.02 -0.06 -0.01 -0.01 3 6 -0.02 0.02 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 4 6 0.02 0.02 0.01 0.00 0.04 0.00 0.01 0.00 0.00 5 1 -0.04 -0.03 -0.01 -0.12 -0.02 -0.06 0.41 -0.06 0.22 6 1 0.04 -0.03 0.01 -0.12 0.02 -0.06 0.40 0.06 0.22 7 1 0.13 0.05 0.12 -0.06 -0.05 -0.03 0.39 0.08 0.27 8 1 -0.13 0.05 -0.12 -0.06 0.05 -0.03 0.39 -0.08 0.27 9 6 -0.25 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 0.27 0.24 0.01 0.02 0.02 -0.01 -0.01 -0.03 11 6 0.01 0.27 -0.24 0.01 -0.02 0.02 -0.01 0.01 -0.03 12 6 0.25 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.01 13 8 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 1 0.19 0.26 0.34 0.23 -0.03 0.19 -0.08 -0.01 -0.06 15 1 -0.19 0.26 -0.34 0.23 0.03 0.19 -0.08 0.01 -0.06 16 8 0.05 -0.15 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.05 -0.15 0.08 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 0.01 -0.02 19 1 -0.03 0.00 -0.01 0.35 -0.26 0.02 0.12 -0.08 0.01 20 1 0.04 -0.01 -0.06 -0.11 0.24 0.34 -0.03 0.07 0.12 21 6 -0.02 -0.01 0.00 -0.05 0.00 -0.08 0.00 -0.01 -0.02 22 1 0.03 0.00 0.01 0.35 0.26 0.02 0.12 0.08 0.01 23 1 -0.04 -0.01 0.06 -0.11 -0.24 0.34 -0.03 -0.07 0.11 22 23 24 A A A Frequencies -- 879.6872 895.9570 974.0632 Red. masses -- 1.5250 1.1395 1.6009 Frc consts -- 0.6953 0.5389 0.8949 IR Inten -- 1.6622 15.7033 0.2059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.08 -0.05 -0.01 -0.04 0.10 0.04 -0.03 2 6 0.01 0.05 0.08 -0.05 0.01 -0.04 -0.10 0.04 0.03 3 6 0.02 -0.08 0.02 -0.02 -0.02 -0.01 -0.01 -0.08 -0.01 4 6 -0.02 -0.08 -0.02 -0.02 0.02 -0.01 0.01 -0.08 0.01 5 1 0.17 0.01 0.01 0.35 -0.05 0.18 -0.22 0.05 -0.21 6 1 -0.18 0.01 -0.01 0.35 0.05 0.18 0.22 0.05 0.21 7 1 -0.45 -0.18 -0.37 -0.21 -0.06 -0.19 0.32 -0.01 0.14 8 1 0.45 -0.18 0.37 -0.21 0.06 -0.19 -0.32 -0.01 -0.14 9 6 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 0.00 10 6 -0.01 0.04 0.00 0.00 0.02 0.02 -0.05 0.00 -0.01 11 6 0.01 0.04 0.00 0.00 -0.02 0.02 0.05 0.00 0.01 12 6 0.01 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.02 0.00 14 1 0.01 0.06 0.00 0.35 -0.09 0.31 0.30 -0.15 0.31 15 1 -0.02 0.06 -0.01 0.35 0.09 0.31 -0.30 -0.15 -0.31 16 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 -0.07 0.02 -0.01 0.02 0.00 0.01 -0.07 0.03 -0.01 19 1 0.12 0.02 -0.01 -0.06 0.09 -0.03 0.09 0.07 -0.02 20 1 -0.15 0.02 0.19 0.01 -0.11 -0.09 -0.12 0.03 0.14 21 6 0.07 0.02 0.01 0.02 0.00 0.01 0.07 0.03 0.01 22 1 -0.12 0.02 0.01 -0.06 -0.09 -0.03 -0.09 0.07 0.02 23 1 0.15 0.02 -0.20 0.01 0.11 -0.09 0.12 0.03 -0.14 25 26 27 A A A Frequencies -- 980.8135 982.9351 995.2050 Red. masses -- 1.3120 1.4253 1.8945 Frc consts -- 0.7436 0.8113 1.1055 IR Inten -- 1.7880 6.1411 0.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.11 0.02 -0.07 -0.04 -0.06 0.08 2 6 0.05 0.00 0.00 0.11 0.02 0.07 0.04 -0.06 -0.08 3 6 -0.06 -0.04 -0.05 -0.02 -0.02 -0.01 0.00 0.12 0.00 4 6 -0.06 0.04 -0.05 0.02 -0.02 0.01 0.00 0.12 0.00 5 1 -0.19 0.01 -0.15 0.49 -0.03 0.26 -0.10 -0.08 0.02 6 1 -0.18 -0.01 -0.14 -0.49 -0.03 -0.26 0.10 -0.08 -0.02 7 1 0.38 0.05 0.23 0.20 0.03 0.14 -0.26 0.06 -0.14 8 1 0.38 -0.05 0.23 -0.19 0.03 -0.14 0.26 0.06 0.14 9 6 0.01 0.00 0.02 0.01 0.00 0.00 0.02 0.00 0.01 10 6 -0.01 0.00 -0.03 -0.03 0.00 -0.02 -0.06 0.01 -0.04 11 6 -0.01 0.00 -0.03 0.03 0.00 0.02 0.06 0.01 0.04 12 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.01 13 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.24 -0.18 0.27 0.22 -0.11 0.22 0.34 -0.15 0.31 15 1 0.24 0.18 0.27 -0.21 -0.11 -0.21 -0.34 -0.15 -0.31 16 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.01 0.03 0.03 0.01 0.01 0.01 0.00 -0.04 -0.08 19 1 -0.05 0.18 -0.03 -0.02 0.03 0.00 0.24 -0.06 -0.08 20 1 -0.07 -0.16 -0.01 0.04 0.01 -0.06 -0.11 -0.13 0.14 21 6 -0.01 -0.03 0.03 -0.02 0.00 -0.01 0.00 -0.04 0.08 22 1 -0.05 -0.18 -0.03 0.02 0.03 0.00 -0.24 -0.06 0.08 23 1 -0.07 0.16 -0.01 -0.04 0.02 0.06 0.11 -0.13 -0.14 28 29 30 A A A Frequencies -- 1058.7289 1060.4537 1071.4463 Red. masses -- 2.1782 1.6531 1.9823 Frc consts -- 1.4385 1.0953 1.3408 IR Inten -- 1.7711 2.3496 7.1390 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.05 0.00 -0.04 0.02 0.00 0.00 2 6 0.01 0.02 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.00 3 6 0.07 -0.07 -0.02 0.04 0.04 0.04 0.04 -0.01 0.02 4 6 0.07 0.07 -0.02 -0.04 0.04 -0.04 -0.04 -0.01 -0.02 5 1 0.09 -0.16 -0.08 0.03 -0.20 -0.17 -0.03 0.02 -0.02 6 1 0.09 0.16 -0.08 -0.03 -0.20 0.18 0.03 0.02 0.02 7 1 0.25 -0.09 -0.45 -0.21 -0.01 -0.08 -0.04 -0.03 -0.04 8 1 0.25 0.09 -0.45 0.21 -0.01 0.08 0.04 -0.03 0.04 9 6 0.01 0.01 -0.02 0.01 0.01 -0.01 -0.03 -0.03 0.05 10 6 -0.03 0.01 0.05 -0.04 0.02 0.00 0.06 -0.03 -0.09 11 6 -0.03 -0.01 0.05 0.04 0.02 0.00 -0.06 -0.03 0.09 12 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 0.03 -0.03 -0.05 13 8 0.03 0.00 -0.01 0.00 -0.06 0.00 0.00 0.16 0.00 14 1 -0.05 0.20 -0.11 0.05 -0.19 0.22 0.56 0.30 -0.08 15 1 -0.05 -0.20 -0.11 -0.05 -0.19 -0.22 -0.56 0.30 0.08 16 8 0.01 -0.03 -0.01 0.00 0.02 0.00 0.01 -0.06 0.00 17 8 0.01 0.03 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.00 18 6 -0.10 0.14 0.07 0.01 -0.01 0.12 0.03 0.00 0.04 19 1 -0.08 0.18 0.04 -0.40 -0.13 0.16 -0.11 0.04 0.02 20 1 -0.08 0.17 0.08 0.11 -0.08 -0.20 0.09 0.00 -0.15 21 6 -0.10 -0.14 0.07 -0.01 -0.01 -0.12 -0.02 0.00 -0.04 22 1 -0.08 -0.18 0.04 0.40 -0.13 -0.16 0.11 0.04 -0.02 23 1 -0.08 -0.17 0.08 -0.11 -0.07 0.20 -0.09 0.00 0.15 31 32 33 A A A Frequencies -- 1094.1175 1099.5801 1099.7061 Red. masses -- 1.6074 2.3145 1.7799 Frc consts -- 1.1337 1.6487 1.2683 IR Inten -- 5.1862 7.7898 13.9655 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 0.01 0.00 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 3 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.10 -0.08 0.03 4 6 -0.03 0.00 0.00 0.00 0.00 0.00 -0.10 -0.08 -0.03 5 1 -0.02 0.03 0.01 0.01 0.01 0.00 -0.14 0.34 0.19 6 1 -0.02 -0.03 0.01 0.00 -0.02 0.01 0.14 0.34 -0.19 7 1 0.03 0.03 0.16 -0.03 0.00 0.06 -0.05 -0.11 -0.16 8 1 0.03 -0.03 0.16 -0.04 0.00 0.05 0.05 -0.11 0.16 9 6 0.03 0.02 -0.01 0.00 0.04 -0.03 0.00 0.02 0.00 10 6 -0.11 0.03 0.07 -0.12 -0.01 0.10 -0.04 0.02 -0.01 11 6 -0.11 -0.03 0.07 -0.12 0.01 0.10 0.04 0.02 0.01 12 6 0.03 -0.02 -0.01 0.00 -0.04 -0.03 0.00 0.01 0.00 13 8 0.03 0.00 -0.02 0.16 0.00 -0.10 0.00 -0.06 0.00 14 1 0.27 0.55 -0.16 -0.43 -0.42 0.28 0.01 -0.13 0.14 15 1 0.27 -0.55 -0.16 -0.42 0.43 0.29 -0.02 -0.12 -0.14 16 8 0.02 -0.06 -0.02 0.04 -0.06 -0.02 0.00 0.02 0.00 17 8 0.02 0.06 -0.02 0.04 0.06 -0.02 0.00 0.02 0.00 18 6 0.03 -0.03 -0.02 0.01 -0.02 0.00 0.10 0.01 -0.02 19 1 0.06 0.05 -0.05 -0.01 -0.04 0.01 0.08 0.25 -0.10 20 1 -0.05 -0.19 0.01 -0.01 -0.03 0.04 0.23 0.18 -0.22 21 6 0.03 0.03 -0.02 0.02 0.02 -0.01 -0.10 0.01 0.02 22 1 0.06 -0.05 -0.05 -0.01 0.03 0.00 -0.08 0.25 0.10 23 1 -0.05 0.19 0.01 0.00 0.02 0.03 -0.23 0.18 0.22 34 35 36 A A A Frequencies -- 1165.5173 1170.7478 1182.0194 Red. masses -- 1.2131 1.1503 1.2220 Frc consts -- 0.9709 0.9289 1.0060 IR Inten -- 1.6787 1.5584 0.7519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.04 0.00 0.01 0.00 -0.01 -0.02 0.04 2 6 -0.02 0.03 0.04 0.00 0.01 0.00 -0.01 0.02 0.04 3 6 0.01 0.04 0.02 -0.02 0.00 0.00 -0.05 0.04 -0.01 4 6 0.01 -0.04 0.02 0.02 0.00 0.00 -0.05 -0.04 -0.01 5 1 -0.03 -0.01 0.05 -0.01 0.05 0.02 -0.13 0.38 0.25 6 1 -0.03 0.01 0.05 0.01 0.05 -0.02 -0.13 -0.38 0.25 7 1 0.05 0.03 -0.19 -0.09 0.00 0.12 0.28 0.05 -0.34 8 1 0.05 -0.03 -0.19 0.09 0.00 -0.12 0.28 -0.05 -0.34 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 11 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.12 -0.06 -0.03 -0.03 0.00 -0.01 0.06 0.00 0.04 15 1 -0.12 0.06 -0.03 0.03 0.00 0.01 0.06 0.00 0.04 16 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 -0.05 0.04 0.00 0.07 0.04 0.02 -0.02 19 1 0.26 0.35 -0.19 0.05 0.41 -0.09 0.00 -0.11 0.03 20 1 -0.22 -0.36 0.16 -0.16 -0.50 0.07 0.12 0.14 -0.11 21 6 0.00 0.00 -0.05 -0.04 0.00 -0.07 0.04 -0.02 -0.02 22 1 0.26 -0.35 -0.18 -0.05 0.41 0.09 0.00 0.11 0.03 23 1 -0.22 0.36 0.16 0.16 -0.51 -0.07 0.12 -0.14 -0.11 37 38 39 A A A Frequencies -- 1201.5259 1204.1117 1208.9088 Red. masses -- 1.4137 1.1518 3.0512 Frc consts -- 1.2025 0.9839 2.6273 IR Inten -- 1.1213 33.7337 233.3192 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.07 -0.01 -0.02 0.00 0.00 -0.01 0.00 2 6 0.02 -0.05 -0.07 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.03 -0.08 0.02 0.00 0.01 -0.02 0.02 0.00 0.00 4 6 0.03 0.08 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 5 1 -0.04 0.56 0.24 0.06 -0.30 -0.15 0.02 -0.15 -0.08 6 1 -0.04 -0.56 0.24 -0.06 -0.30 0.15 -0.02 -0.15 0.08 7 1 -0.14 -0.09 0.15 0.33 0.01 -0.46 0.19 0.00 -0.31 8 1 -0.14 0.09 0.15 -0.33 0.01 0.46 -0.19 0.00 0.31 9 6 0.00 0.00 0.00 -0.03 0.03 0.02 0.12 -0.14 -0.10 10 6 0.02 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.05 0.02 11 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.05 -0.02 12 6 0.00 0.00 0.00 0.03 0.03 -0.02 -0.12 -0.14 0.10 13 8 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.25 0.00 14 1 -0.07 0.01 -0.04 0.04 0.08 -0.06 -0.32 -0.33 0.16 15 1 -0.07 -0.01 -0.04 -0.04 0.08 0.06 0.32 -0.33 -0.16 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 17 8 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.01 18 6 -0.02 0.04 0.00 0.02 0.01 0.01 0.02 0.01 0.00 19 1 -0.02 0.08 -0.01 0.06 0.21 -0.06 0.02 0.13 -0.04 20 1 -0.13 -0.12 0.13 0.01 -0.01 0.00 0.03 0.04 -0.01 21 6 -0.02 -0.04 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 22 1 -0.02 -0.08 -0.01 -0.06 0.21 0.06 -0.02 0.13 0.04 23 1 -0.13 0.12 0.13 -0.01 -0.01 0.00 -0.03 0.04 0.01 40 41 42 A A A Frequencies -- 1240.4446 1306.5900 1335.6838 Red. masses -- 1.1165 2.8457 1.3215 Frc consts -- 1.0122 2.8623 1.3891 IR Inten -- 2.6956 10.9236 0.0581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 -0.06 -0.04 2 6 -0.01 -0.01 0.02 0.00 -0.01 0.01 -0.01 -0.06 0.04 3 6 0.00 0.02 -0.01 -0.02 0.00 0.00 -0.05 0.02 0.06 4 6 0.00 -0.02 -0.01 0.02 0.00 0.00 0.05 0.02 -0.06 5 1 -0.02 0.04 0.03 -0.01 0.08 0.05 -0.07 0.39 0.22 6 1 -0.02 -0.04 0.03 0.01 0.08 -0.05 0.07 0.39 -0.22 7 1 -0.17 0.01 0.20 0.05 0.01 -0.02 0.21 0.02 -0.30 8 1 -0.17 -0.01 0.20 -0.05 0.01 0.02 -0.21 0.02 0.30 9 6 0.00 0.00 0.00 -0.08 0.04 0.05 0.01 0.00 0.00 10 6 -0.02 -0.01 0.00 0.19 0.08 -0.16 -0.01 -0.01 0.01 11 6 -0.02 0.01 0.00 -0.19 0.08 0.16 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 0.08 0.04 -0.05 -0.01 0.00 0.00 13 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 14 1 0.03 0.00 0.02 -0.23 -0.56 0.17 0.03 0.04 -0.01 15 1 0.03 0.00 0.02 0.23 -0.56 -0.17 -0.03 0.04 0.01 16 8 0.00 0.00 0.00 0.02 -0.05 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 -0.05 0.01 0.00 0.00 0.00 18 6 0.00 0.05 0.00 -0.01 0.00 0.00 0.01 0.04 0.00 19 1 0.25 0.39 -0.14 -0.02 -0.01 0.01 -0.15 -0.22 0.10 20 1 0.19 0.35 -0.16 -0.04 -0.03 0.05 -0.11 -0.21 0.07 21 6 0.00 -0.05 0.00 0.01 0.00 0.00 -0.01 0.04 0.00 22 1 0.25 -0.39 -0.14 0.02 -0.01 -0.01 0.15 -0.22 -0.10 23 1 0.19 -0.35 -0.16 0.04 -0.03 -0.05 0.11 -0.21 -0.07 43 44 45 A A A Frequencies -- 1391.4497 1391.4693 1403.8852 Red. masses -- 1.1133 8.0338 1.4384 Frc consts -- 1.2700 9.1647 1.6703 IR Inten -- 2.6871 207.5360 10.5351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.02 2 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 0.02 0.02 3 6 0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 0.04 0.00 4 6 -0.01 -0.02 0.01 0.00 -0.01 -0.01 -0.02 -0.04 0.00 5 1 0.01 -0.04 -0.03 0.00 -0.01 0.01 -0.01 -0.04 0.00 6 1 -0.01 -0.04 0.03 0.00 0.01 0.01 -0.01 0.04 0.00 7 1 0.02 -0.01 -0.01 -0.03 0.01 0.02 -0.10 0.04 0.10 8 1 -0.02 -0.01 0.01 -0.03 -0.01 0.02 -0.10 -0.04 0.10 9 6 0.00 0.00 0.00 0.34 -0.22 -0.24 -0.02 0.01 0.01 10 6 0.00 0.00 0.00 -0.12 -0.02 0.08 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.12 0.02 0.08 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 0.34 0.22 -0.24 -0.02 -0.01 0.01 13 8 0.00 0.00 0.00 -0.28 0.00 0.19 0.01 0.00 -0.01 14 1 -0.03 -0.02 0.00 -0.23 -0.24 0.18 0.04 0.02 0.00 15 1 0.03 -0.02 0.00 -0.23 0.24 0.18 0.04 -0.02 0.00 16 8 0.00 0.00 0.00 -0.02 -0.03 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 18 6 -0.03 0.05 0.02 0.02 0.01 -0.01 0.08 0.08 -0.06 19 1 0.44 -0.24 0.08 -0.14 0.05 -0.01 -0.48 0.11 -0.03 20 1 0.07 -0.25 -0.41 -0.02 0.07 0.12 -0.11 0.17 0.42 21 6 0.03 0.05 -0.02 0.02 0.00 -0.01 0.08 -0.08 -0.06 22 1 -0.44 -0.24 -0.08 -0.17 -0.07 -0.02 -0.48 -0.11 -0.03 23 1 -0.07 -0.25 0.41 -0.03 -0.09 0.16 -0.11 -0.17 0.41 46 47 48 A A A Frequencies -- 1408.1963 1441.4257 1480.0839 Red. masses -- 2.0906 2.3167 5.6581 Frc consts -- 2.4426 2.8360 7.3029 IR Inten -- 1.5615 3.1178 98.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.05 0.04 0.04 -0.14 -0.08 2 6 0.00 0.01 0.00 0.01 0.05 -0.04 0.04 0.14 -0.08 3 6 -0.02 0.05 0.01 0.07 -0.08 -0.04 -0.15 -0.06 0.07 4 6 -0.02 -0.05 0.01 -0.07 -0.08 0.04 -0.15 0.06 0.07 5 1 0.00 -0.07 -0.03 0.03 -0.24 -0.13 0.05 -0.06 -0.01 6 1 0.00 0.07 -0.03 -0.03 -0.24 0.13 0.05 0.06 -0.01 7 1 -0.18 0.04 0.16 -0.01 -0.07 0.06 0.12 -0.01 0.11 8 1 -0.18 -0.04 0.16 0.01 -0.07 -0.06 0.12 0.01 0.11 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.03 10 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.09 0.37 0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.09 -0.37 0.04 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.03 13 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 1 -0.02 -0.01 0.00 0.00 -0.01 0.01 -0.43 0.07 0.01 15 1 -0.02 0.01 0.00 0.00 -0.01 -0.01 -0.43 -0.07 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 18 6 0.03 0.21 -0.02 0.14 0.11 -0.11 0.05 0.00 -0.02 19 1 0.21 -0.37 0.16 -0.26 -0.35 0.10 0.08 0.10 -0.05 20 1 -0.05 -0.34 -0.25 -0.17 -0.30 0.19 0.13 0.16 -0.09 21 6 0.03 -0.21 -0.02 -0.14 0.11 0.11 0.05 0.00 -0.02 22 1 0.21 0.37 0.16 0.26 -0.35 -0.10 0.08 -0.10 -0.04 23 1 -0.05 0.34 -0.25 0.17 -0.30 -0.19 0.13 -0.16 -0.09 49 50 51 A A A Frequencies -- 1544.9505 1672.4811 1695.4677 Red. masses -- 4.5385 9.5412 8.4350 Frc consts -- 6.3826 15.7244 14.2861 IR Inten -- 2.8102 13.5492 18.2284 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.24 -0.11 -0.07 0.43 0.17 -0.14 0.19 0.31 2 6 0.05 -0.24 -0.11 -0.07 -0.43 0.17 0.14 0.19 -0.31 3 6 -0.15 -0.01 0.23 0.12 0.13 -0.17 -0.21 -0.13 0.34 4 6 -0.15 0.01 0.23 0.12 -0.13 -0.17 0.21 -0.14 -0.34 5 1 0.13 -0.15 -0.32 -0.02 0.02 -0.06 -0.04 -0.30 0.00 6 1 0.13 0.15 -0.32 -0.02 -0.02 -0.06 0.04 -0.30 0.00 7 1 0.19 -0.05 -0.34 0.04 0.10 -0.12 0.11 -0.15 -0.08 8 1 0.19 0.05 -0.34 0.04 -0.10 -0.12 -0.11 -0.15 0.08 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 6 -0.01 -0.06 0.00 -0.01 0.33 -0.03 -0.02 0.01 0.00 11 6 -0.01 0.06 0.00 -0.01 -0.33 -0.03 0.02 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.01 -0.01 -0.04 -0.04 0.05 0.21 0.05 -0.01 0.04 15 1 0.01 0.01 -0.04 -0.04 -0.05 0.21 -0.05 -0.01 -0.04 16 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 18 6 0.06 0.03 -0.06 -0.03 0.01 0.01 -0.07 -0.01 0.06 19 1 0.10 0.13 -0.07 -0.10 -0.08 0.03 -0.14 -0.05 0.04 20 1 0.05 0.09 -0.01 -0.07 -0.09 0.06 -0.03 -0.01 0.04 21 6 0.06 -0.03 -0.06 -0.03 -0.01 0.01 0.07 -0.01 -0.06 22 1 0.10 -0.13 -0.07 -0.10 0.08 0.03 0.14 -0.05 -0.04 23 1 0.05 -0.09 -0.01 -0.07 0.09 0.06 0.03 -0.01 -0.04 52 53 54 A A A Frequencies -- 2099.3796 2175.8096 2985.5911 Red. masses -- 13.1578 12.8775 1.0862 Frc consts -- 34.1677 35.9190 5.7044 IR Inten -- 616.8472 199.7529 0.5086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 9 6 0.27 0.49 -0.17 0.24 0.53 -0.15 0.00 0.00 0.00 10 6 -0.03 -0.04 0.03 -0.06 0.01 0.04 0.00 0.00 0.00 11 6 0.03 -0.04 -0.03 -0.06 -0.01 0.04 0.00 0.00 0.00 12 6 -0.27 0.49 0.17 0.24 -0.53 -0.15 0.00 0.00 0.00 13 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 0.00 0.02 -0.03 -0.02 0.07 0.03 0.00 0.00 0.00 15 1 0.00 0.02 0.03 -0.02 -0.07 0.03 0.00 0.00 0.00 16 8 0.15 -0.34 -0.10 -0.14 0.31 0.09 0.00 0.00 0.00 17 8 -0.15 -0.34 0.10 -0.14 -0.31 0.09 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.39 20 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.19 -0.20 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.05 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.39 23 1 0.00 0.00 0.00 0.01 0.00 0.00 0.50 0.19 0.20 55 56 57 A A A Frequencies -- 3008.1100 3078.3885 3079.2745 Red. masses -- 1.0926 1.0490 1.0520 Frc consts -- 5.8250 5.8568 5.8770 IR Inten -- 11.2871 6.3264 2.0324 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.04 0.00 -0.05 0.02 -0.02 -0.03 -0.02 0.03 0.03 19 1 0.00 0.14 0.36 0.04 0.19 0.53 -0.04 -0.19 -0.55 20 1 0.51 -0.20 0.21 -0.32 0.11 -0.16 0.37 -0.13 0.18 21 6 -0.04 0.00 -0.05 0.02 0.02 -0.03 0.02 0.03 -0.03 22 1 0.00 -0.14 0.36 0.04 -0.20 0.57 0.04 -0.18 0.51 23 1 0.51 0.20 0.21 -0.35 -0.12 -0.17 -0.35 -0.12 -0.17 58 59 60 A A A Frequencies -- 3164.4469 3165.4211 3179.5518 Red. masses -- 1.0786 1.0775 1.0779 Frc consts -- 6.3635 6.3609 6.4202 IR Inten -- 49.6516 10.5765 45.9423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 0.01 -0.01 0.02 0.03 -0.04 2 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.02 0.03 0.04 3 6 0.01 -0.06 0.01 -0.01 0.05 -0.01 0.00 0.01 0.00 4 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.01 0.00 0.01 0.00 5 1 -0.07 -0.08 0.11 -0.09 -0.10 0.14 -0.31 -0.35 0.51 6 1 0.07 -0.09 -0.12 -0.08 0.09 0.13 0.31 -0.35 -0.51 7 1 -0.10 0.71 -0.07 0.09 -0.63 0.07 0.02 -0.15 0.02 8 1 0.09 0.64 0.07 0.10 0.70 0.07 -0.02 -0.16 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3189.9197 3220.0174 3226.8299 Red. masses -- 1.0868 1.0806 1.0874 Frc consts -- 6.5157 6.6012 6.6713 IR Inten -- 73.9510 52.8302 86.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.30 -0.34 0.50 0.00 0.00 0.00 0.01 0.01 -0.02 6 1 -0.30 0.34 0.50 0.00 0.00 0.00 0.01 -0.01 -0.02 7 1 -0.03 0.18 -0.02 0.00 0.02 0.00 0.00 -0.02 0.00 8 1 -0.03 -0.18 -0.02 0.00 0.02 0.00 0.00 0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 -0.04 -0.04 0.02 -0.04 -0.04 11 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 0.02 0.02 -0.28 0.42 0.50 -0.27 0.42 0.50 15 1 -0.01 -0.02 0.02 0.28 0.42 -0.50 -0.27 -0.42 0.50 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1434.933032102.955572772.15525 X 0.99984 -0.00001 -0.01764 Y 0.00001 1.00000 -0.00002 Z 0.01764 0.00002 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06036 0.04119 0.03124 Rotational constants (GHZ): 1.25772 0.85819 0.65102 1 imaginary frequencies ignored. Zero-point vibrational energy 485721.3 (Joules/Mol) 116.09017 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.77 160.76 163.41 239.38 270.78 (Kelvin) 319.21 347.49 489.76 564.42 643.94 708.45 790.83 839.11 864.08 975.27 1004.75 1053.70 1112.69 1151.61 1153.63 1265.67 1289.08 1401.46 1411.17 1414.22 1431.88 1523.27 1525.75 1541.57 1574.19 1582.05 1582.23 1676.92 1684.44 1700.66 1728.73 1732.45 1739.35 1784.72 1879.89 1921.75 2001.98 2002.01 2019.88 2026.08 2073.89 2129.51 2222.84 2406.32 2439.40 3020.54 3130.50 4295.59 4327.99 4429.11 4430.38 4552.93 4554.33 4574.66 4589.58 4632.88 4642.68 Zero-point correction= 0.185001 (Hartree/Particle) Thermal correction to Energy= 0.195190 Thermal correction to Enthalpy= 0.196134 Thermal correction to Gibbs Free Energy= 0.148858 Sum of electronic and zero-point Energies= 0.133497 Sum of electronic and thermal Energies= 0.143685 Sum of electronic and thermal Enthalpies= 0.144630 Sum of electronic and thermal Free Energies= 0.097353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.484 39.444 99.502 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.504 Vibrational 120.706 33.482 27.560 Vibration 1 0.597 1.972 4.380 Vibration 2 0.607 1.940 3.239 Vibration 3 0.607 1.938 3.207 Vibration 4 0.624 1.884 2.476 Vibration 5 0.633 1.856 2.246 Vibration 6 0.648 1.808 1.944 Vibration 7 0.658 1.777 1.792 Vibration 8 0.720 1.595 1.210 Vibration 9 0.760 1.487 0.991 Vibration 10 0.807 1.366 0.803 Vibration 11 0.848 1.267 0.677 Vibration 12 0.905 1.140 0.545 Vibration 13 0.940 1.068 0.479 Vibration 14 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.339062D-68 -68.469721 -157.657359 Total V=0 0.421564D+17 16.624864 38.280164 Vib (Bot) 0.350653D-82 -82.455123 -189.859937 Vib (Bot) 1 0.330883D+01 0.519675 1.196595 Vib (Bot) 2 0.183238D+01 0.263015 0.605615 Vib (Bot) 3 0.180196D+01 0.255744 0.588873 Vib (Bot) 4 0.121266D+01 0.083740 0.192818 Vib (Bot) 5 0.106415D+01 0.027002 0.062174 Vib (Bot) 6 0.890877D+00 -0.050182 -0.115549 Vib (Bot) 7 0.811294D+00 -0.090822 -0.209125 Vib (Bot) 8 0.545356D+00 -0.263320 -0.606316 Vib (Bot) 9 0.456890D+00 -0.340188 -0.783312 Vib (Bot) 10 0.383914D+00 -0.415766 -0.957337 Vib (Bot) 11 0.336025D+00 -0.473628 -1.090568 Vib (Bot) 12 0.285606D+00 -0.544233 -1.253143 Vib (Bot) 13 0.260442D+00 -0.584288 -1.345373 Vib (Bot) 14 0.248487D+00 -0.604696 -1.392364 Vib (V=0) 0.435975D+03 2.639462 6.077586 Vib (V=0) 1 0.384639D+01 0.585054 1.347136 Vib (V=0) 2 0.239937D+01 0.380097 0.875207 Vib (V=0) 3 0.237004D+01 0.374755 0.862906 Vib (V=0) 4 0.181170D+01 0.258086 0.594264 Vib (V=0) 5 0.167576D+01 0.224212 0.516266 Vib (V=0) 6 0.152160D+01 0.182300 0.419761 Vib (V=0) 7 0.145299D+01 0.162264 0.373626 Vib (V=0) 8 0.123987D+01 0.093377 0.215010 Vib (V=0) 9 0.117731D+01 0.070891 0.163232 Vib (V=0) 10 0.113039D+01 0.053228 0.122561 Vib (V=0) 11 0.110242D+01 0.042348 0.097510 Vib (V=0) 12 0.107582D+01 0.031740 0.073085 Vib (V=0) 13 0.106376D+01 0.026845 0.061814 Vib (V=0) 14 0.105834D+01 0.024626 0.056704 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.103535D+07 6.015086 13.850247 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008053 0.000011064 -0.000026051 2 6 0.000021713 0.000003805 0.000026757 3 6 -0.000016554 0.000002460 -0.000030109 4 6 0.000011829 0.000001071 -0.000002126 5 1 0.000000744 -0.000002844 0.000004449 6 1 0.000001128 -0.000001929 -0.000005178 7 1 -0.000000516 -0.000003154 0.000003110 8 1 -0.000007494 0.000009544 0.000004579 9 6 0.000012503 -0.000005579 -0.000020994 10 6 0.000028465 -0.000003675 0.000001275 11 6 -0.000003673 -0.000038643 0.000023994 12 6 0.000009725 0.000005648 0.000005687 13 8 -0.000001275 0.000002144 0.000001653 14 1 -0.000012356 -0.000027819 -0.000004619 15 1 -0.000009838 -0.000000188 0.000008966 16 8 -0.000004728 -0.000005323 -0.000007736 17 8 -0.000008265 -0.000008598 0.000010140 18 6 -0.000019728 -0.000005475 -0.000021443 19 1 0.000011671 0.000025794 0.000006654 20 1 0.000005443 -0.000001468 0.000005887 21 6 -0.000008652 0.000045585 0.000032866 22 1 -0.000012096 -0.000005467 -0.000016563 23 1 0.000010008 0.000003048 -0.000001197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045585 RMS 0.000014456 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000076217 RMS 0.000015167 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 --- -0.36627 0.00118 0.00470 0.00741 0.01023 Eigenvalues --- 0.01040 0.01357 0.01487 0.01536 0.01949 Eigenvalues --- 0.02044 0.02413 0.02871 0.02948 0.03332 Eigenvalues --- 0.03704 0.03808 0.04419 0.04560 0.04716 Eigenvalues --- 0.05969 0.06478 0.06480 0.07628 0.08327 Eigenvalues --- 0.09008 0.09313 0.10920 0.11162 0.11290 Eigenvalues --- 0.11724 0.12883 0.15486 0.15623 0.17264 Eigenvalues --- 0.18788 0.18809 0.23821 0.25812 0.28820 Eigenvalues --- 0.31359 0.32031 0.32157 0.32997 0.34176 Eigenvalues --- 0.34846 0.35594 0.36160 0.36408 0.36551 Eigenvalues --- 0.38413 0.39527 0.41519 0.42240 0.42745 Eigenvalues --- 0.45068 0.48043 0.58094 0.62916 0.69955 Eigenvalues --- 0.88135 1.17470 1.18807 Eigenvectors required to have negative eigenvalues: A41 A34 R13 R1 R4 1 -0.33329 -0.33294 0.28731 -0.24679 0.24269 R2 A26 A27 D59 D47 1 0.24253 -0.17357 -0.17321 0.16792 -0.16775 Angle between quadratic step and forces= 78.82 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061191 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64048 -0.00002 0.00000 -0.00008 -0.00008 2.64040 R2 2.63239 0.00000 0.00000 0.00009 0.00009 2.63249 R3 2.07989 0.00000 0.00000 0.00001 0.00001 2.07989 R4 2.63248 -0.00001 0.00000 0.00000 0.00000 2.63249 R5 2.07988 0.00000 0.00000 0.00002 0.00002 2.07989 R6 2.08319 0.00000 0.00000 -0.00002 -0.00002 2.08317 R7 2.81666 0.00001 0.00000 0.00004 0.00004 2.81670 R8 2.08316 0.00000 0.00000 0.00001 0.00001 2.08317 R9 2.81668 -0.00001 0.00000 0.00002 0.00002 2.81670 R10 2.81415 0.00001 0.00000 0.00009 0.00009 2.81424 R11 2.66259 0.00000 0.00000 -0.00004 -0.00004 2.66255 R12 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R13 2.66163 -0.00002 0.00000 0.00003 0.00003 2.66166 R14 2.06537 -0.00001 0.00000 -0.00004 -0.00004 2.06534 R15 2.81432 -0.00001 0.00000 -0.00008 -0.00008 2.81424 R16 2.06538 0.00000 0.00000 -0.00004 -0.00004 2.06534 R17 2.66254 0.00000 0.00000 0.00001 0.00001 2.66255 R18 2.30653 0.00001 0.00000 0.00001 0.00001 2.30654 R19 4.21471 0.00005 0.00000 0.00303 0.00303 4.21774 R20 4.21741 0.00003 0.00000 0.00034 0.00034 4.21775 R21 2.12106 0.00002 0.00000 0.00002 0.00002 2.12108 R22 2.12803 0.00000 0.00000 0.00002 0.00002 2.12805 R23 2.87804 0.00000 0.00000 -0.00005 -0.00005 2.87799 R24 2.12108 0.00000 0.00000 0.00000 0.00000 2.12108 R25 2.12806 0.00000 0.00000 -0.00001 -0.00001 2.12805 A1 2.06329 0.00000 0.00000 -0.00003 -0.00003 2.06326 A2 2.10006 0.00000 0.00000 0.00007 0.00007 2.10013 A3 2.10722 0.00000 0.00000 -0.00006 -0.00006 2.10716 A4 2.06324 0.00001 0.00000 0.00003 0.00003 2.06326 A5 2.10009 0.00000 0.00000 0.00004 0.00004 2.10013 A6 2.10723 -0.00001 0.00000 -0.00006 -0.00006 2.10716 A7 2.09386 0.00000 0.00000 0.00005 0.00005 2.09392 A8 2.09312 -0.00001 0.00000 -0.00010 -0.00010 2.09302 A9 2.02898 0.00001 0.00000 0.00009 0.00009 2.02907 A10 2.09399 0.00000 0.00000 -0.00007 -0.00007 2.09392 A11 2.09313 0.00000 0.00000 -0.00010 -0.00010 2.09303 A12 2.02913 0.00000 0.00000 -0.00005 -0.00006 2.02907 A13 1.90269 0.00000 0.00000 0.00004 0.00004 1.90272 A14 2.35204 0.00001 0.00000 -0.00001 -0.00001 2.35203 A15 2.02842 -0.00001 0.00000 -0.00003 -0.00003 2.02839 A16 1.86758 -0.00001 0.00000 -0.00010 -0.00010 1.86748 A17 2.10351 0.00001 0.00000 -0.00022 -0.00022 2.10329 A18 2.20167 0.00000 0.00000 0.00003 0.00003 2.20171 A19 1.86739 0.00001 0.00000 0.00008 0.00008 1.86748 A20 2.20177 -0.00001 0.00000 -0.00006 -0.00006 2.20170 A21 2.10322 0.00000 0.00000 0.00007 0.00007 2.10329 A22 1.90274 0.00000 0.00000 -0.00002 -0.00002 1.90272 A23 2.35199 0.00001 0.00000 0.00005 0.00005 2.35203 A24 2.02842 0.00000 0.00000 -0.00003 -0.00003 2.02839 A25 1.88433 0.00000 0.00000 0.00000 0.00000 1.88433 A26 1.82636 0.00003 0.00000 -0.00084 -0.00084 1.82552 A27 1.82492 0.00005 0.00000 0.00060 0.00060 1.82552 A28 1.92116 0.00001 0.00000 0.00014 0.00014 1.92130 A29 1.87554 -0.00001 0.00000 -0.00008 -0.00008 1.87546 A30 1.98195 0.00000 0.00000 0.00004 0.00004 1.98199 A31 1.85789 -0.00001 0.00000 -0.00018 -0.00018 1.85771 A32 1.91885 0.00000 0.00000 0.00005 0.00005 1.91890 A33 1.90376 0.00001 0.00000 0.00001 0.00001 1.90377 A34 1.74467 0.00008 0.00000 -0.00038 -0.00038 1.74429 A35 1.98204 0.00000 0.00000 -0.00004 -0.00004 1.98199 A36 1.92151 -0.00001 0.00000 -0.00021 -0.00021 1.92130 A37 1.87535 -0.00001 0.00000 0.00011 0.00011 1.87546 A38 1.91875 0.00000 0.00000 0.00015 0.00015 1.91890 A39 1.90371 0.00001 0.00000 0.00006 0.00006 1.90377 A40 1.85777 0.00000 0.00000 -0.00007 -0.00007 1.85771 A41 1.74445 0.00006 0.00000 -0.00017 -0.00017 1.74428 D1 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D2 2.97304 0.00000 0.00000 -0.00031 -0.00031 2.97273 D3 -2.97256 0.00000 0.00000 -0.00018 -0.00018 -2.97273 D4 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D5 -2.95322 0.00000 0.00000 -0.00035 -0.00035 -2.95357 D6 0.58747 0.00001 0.00000 0.00030 0.00030 0.58778 D7 0.01893 0.00000 0.00000 -0.00048 -0.00048 0.01845 D8 -2.72356 0.00000 0.00000 0.00018 0.00018 -2.72339 D9 2.95380 0.00000 0.00000 -0.00023 -0.00023 2.95357 D10 -0.58771 0.00000 0.00000 -0.00007 -0.00007 -0.58778 D11 -0.01820 0.00000 0.00000 -0.00025 -0.00025 -0.01845 D12 2.72347 0.00000 0.00000 -0.00009 -0.00009 2.72338 D13 0.56176 0.00000 0.00000 0.00045 0.00045 0.56221 D14 2.72170 0.00000 0.00000 0.00045 0.00045 2.72214 D15 -1.54516 -0.00001 0.00000 0.00032 0.00032 -1.54484 D16 -2.96539 0.00001 0.00000 0.00060 0.00060 -2.96479 D17 -0.80545 0.00000 0.00000 0.00059 0.00059 -0.80485 D18 1.21088 -0.00001 0.00000 0.00047 0.00047 1.21134 D19 -2.72203 0.00000 0.00000 -0.00010 -0.00010 -2.72214 D20 1.54477 0.00001 0.00000 0.00008 0.00008 1.54485 D21 -0.56230 0.00000 0.00000 0.00010 0.00010 -0.56220 D22 0.80433 0.00000 0.00000 0.00053 0.00053 0.80486 D23 -1.21206 0.00001 0.00000 0.00072 0.00072 -1.21134 D24 2.96407 0.00001 0.00000 0.00073 0.00073 2.96480 D25 -0.00570 0.00000 0.00000 0.00003 0.00003 -0.00566 D26 -2.68793 0.00000 0.00000 0.00058 0.00058 -2.68735 D27 3.12574 0.00000 0.00000 0.00003 0.00003 3.12578 D28 0.44351 0.00000 0.00000 0.00058 0.00058 0.44409 D29 0.00920 0.00000 0.00000 0.00001 0.00001 0.00921 D30 -3.12435 0.00000 0.00000 0.00001 0.00001 -3.12435 D31 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D32 -2.64797 0.00000 0.00000 -0.00028 -0.00028 -2.64825 D33 2.64898 0.00001 0.00000 -0.00073 -0.00073 2.64825 D34 0.00095 0.00000 0.00000 -0.00095 -0.00095 0.00000 D35 -2.43573 -0.00003 0.00000 -0.00114 -0.00114 -2.43687 D36 1.25865 -0.00003 0.00000 -0.00043 -0.00043 1.25822 D37 0.00560 0.00000 0.00000 0.00007 0.00007 0.00566 D38 -3.12580 0.00000 0.00000 0.00003 0.00003 -3.12578 D39 2.68713 0.00000 0.00000 0.00022 0.00022 2.68735 D40 -0.44427 0.00000 0.00000 0.00019 0.00019 -0.44409 D41 -1.25735 0.00002 0.00000 -0.00088 -0.00088 -1.25823 D42 2.43798 0.00002 0.00000 -0.00112 -0.00112 2.43686 D43 -0.00916 0.00000 0.00000 -0.00004 -0.00004 -0.00921 D44 3.12436 0.00000 0.00000 -0.00001 -0.00001 3.12435 D45 0.35050 0.00000 0.00000 0.00088 0.00088 0.35138 D46 -0.35268 -0.00003 0.00000 0.00131 0.00131 -0.35137 D47 0.59071 0.00002 0.00000 -0.00074 -0.00074 0.58997 D48 2.61821 0.00002 0.00000 -0.00086 -0.00086 2.61734 D49 -1.60528 0.00002 0.00000 -0.00093 -0.00093 -1.60621 D50 0.00042 -0.00001 0.00000 -0.00043 -0.00043 0.00000 D51 -2.16102 0.00000 0.00000 -0.00023 -0.00023 -2.16125 D52 2.09130 0.00000 0.00000 -0.00027 -0.00027 2.09103 D53 2.16142 0.00000 0.00000 -0.00018 -0.00018 2.16124 D54 -0.00003 0.00001 0.00000 0.00002 0.00002 0.00000 D55 -2.03089 0.00001 0.00000 -0.00002 -0.00002 -2.03091 D56 -2.09068 0.00000 0.00000 -0.00036 -0.00036 -2.09104 D57 2.03106 0.00001 0.00000 -0.00016 -0.00016 2.03090 D58 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D59 -0.58914 -0.00004 0.00000 -0.00084 -0.00084 -0.58998 D60 1.60715 -0.00004 0.00000 -0.00094 -0.00094 1.60620 D61 -2.61652 -0.00003 0.00000 -0.00083 -0.00083 -2.61735 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002144 0.001800 NO RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-8.727359D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RAM1|ZDO|C10H10O3|XZ7013|09-Dec-20 15|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||e ndoTS Berny AM1 try||0,1|C,-1.3834468252,0.979943497,0.6920598424|C,-1 .3783459405,0.9761155265,-0.7052091633|C,-0.1905196843,1.2930435713,-1 .3603532369|C,-0.200606333,1.3008380869,1.3541552509|H,-2.2483518547,0 .5839544104,1.245696554|H,-2.2392435435,0.5772364887,-1.2629926847|H,- 0.0999972801,1.1287234062,-2.4466504295|H,-0.117710143,1.1420244431,2. 4418609719|C,0.0088267046,-1.5142399686,1.1456098317|C,0.9286628761,-0 .4272937553,0.7095871558|C,0.9330718512,-0.4316920181,-0.6988720847|C, 0.015789659,-1.5214292137,-1.1336089155|O,-0.5278001083,-2.1461146694, 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.00000774,0.00000827,0.00000860,-0.00001014,0.00001973,0.00000548,0.00 002144,-0.00001167,-0.00002579,-0.00000665,-0.00000544,0.00000147,-0.0 0000589,0.00000865,-0.00004558,-0.00003287,0.00001210,0.00000547,0.000 01656,-0.00001001,-0.00000305,0.00000120|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 18:22:49 2015.